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 2wri_1_K DATA FIRST_RESID 11 DATA SEQUENCE KRQVASGRAY IHASYNNTIV TITDPDGNPI TWSSGGVIGY KGSRKGTPYA DATA SEQUENCE AQLAALDAAK KAMAYGMQSV DVIVRGTGAG REQAIRALQA SGLQVKSIVD DATA SEQUENCE DTPVPHNGCR PKKKFRKAS 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.603 176.600 0.005 0.000 0.988 11 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 11 K CB 0.000 32.516 32.500 0.027 0.000 1.064 12 R N 2.115 122.644 120.500 0.048 0.000 2.758 12 R HA -0.014 4.326 4.340 -0.000 0.000 0.263 12 R C -0.968 175.382 176.300 0.084 0.000 1.010 12 R CA 1.150 57.285 56.100 0.057 0.000 1.114 12 R CB 0.337 30.678 30.300 0.068 0.000 0.985 12 R HN 0.308 nan 8.270 nan 0.000 0.439 13 Q N 2.291 122.129 119.800 0.063 0.000 2.313 13 Q HA 0.331 4.671 4.340 -0.000 0.000 0.255 13 Q C -1.640 174.394 176.000 0.057 0.000 0.944 13 Q CA -0.765 55.085 55.803 0.077 0.000 0.881 13 Q CB 2.455 31.211 28.738 0.031 0.000 1.375 13 Q HN 0.531 nan 8.270 nan 0.000 0.422 14 V N -1.639 118.315 119.914 0.066 0.000 2.962 14 V HA 0.929 5.048 4.120 -0.000 0.000 0.313 14 V C -0.015 176.105 176.094 0.044 0.000 1.099 14 V CA -0.412 61.915 62.300 0.044 0.000 0.971 14 V CB 1.734 33.580 31.823 0.039 0.000 1.028 14 V HN 0.829 nan 8.190 nan 0.000 0.430 15 A N 1.929 124.766 122.820 0.029 0.000 2.308 15 A HA 0.474 4.794 4.320 -0.000 0.000 0.217 15 A C 1.181 178.774 177.584 0.014 0.000 1.216 15 A CA 0.732 52.783 52.037 0.024 0.000 0.864 15 A CB -0.085 18.925 19.000 0.017 0.000 0.902 15 A HN 1.111 nan 8.150 nan 0.000 0.499 16 S N -0.045 115.662 115.700 0.012 0.000 2.520 16 S HA 0.615 5.085 4.470 -0.000 0.000 0.324 16 S C 0.155 174.755 174.600 -0.001 0.000 1.069 16 S CA 0.085 58.286 58.200 0.002 0.000 1.121 16 S CB 0.306 63.507 63.200 0.001 0.000 0.971 16 S HN 0.677 nan 8.310 nan 0.000 0.463 17 G N 3.408 112.201 108.800 -0.010 0.000 3.176 17 G HA2 0.658 4.618 3.960 -0.000 0.000 0.272 17 G HA3 0.658 4.618 3.960 -0.000 0.000 0.272 17 G C -1.375 173.493 174.900 -0.053 0.000 1.349 17 G CA -0.858 44.231 45.100 -0.019 0.000 0.953 17 G HN 0.628 nan 8.290 nan 0.000 0.559 18 R N -1.035 119.418 120.500 -0.078 0.000 2.740 18 R HA 0.681 5.021 4.340 -0.000 0.000 0.282 18 R C -1.053 175.144 176.300 -0.171 0.000 0.969 18 R CA -0.744 55.249 56.100 -0.177 0.000 0.918 18 R CB 2.417 32.536 30.300 -0.302 0.000 1.175 18 R HN 0.625 nan 8.270 nan 0.000 0.464 19 A N 2.711 125.405 122.820 -0.210 0.000 2.310 19 A HA 0.443 4.763 4.320 -0.000 0.000 0.304 19 A C -1.417 176.086 177.584 -0.135 0.000 1.231 19 A CA -0.499 51.474 52.037 -0.106 0.000 0.799 19 A CB 0.382 19.350 19.000 -0.053 0.000 1.162 19 A HN 0.695 nan 8.150 nan 0.000 0.486 20 Y N 2.204 122.526 120.300 0.036 0.000 2.341 20 Y HA 0.460 5.010 4.550 -0.000 0.000 0.340 20 Y C -0.074 175.862 175.900 0.060 0.000 0.997 20 Y CA -0.283 57.843 58.100 0.043 0.000 1.149 20 Y CB 1.295 39.785 38.460 0.049 0.000 1.171 20 Y HN 0.518 nan 8.280 nan 0.000 0.494 21 I N 3.335 124.035 120.570 0.218 0.000 2.339 21 I HA 0.148 4.318 4.170 -0.000 0.000 0.290 21 I C -0.404 175.821 176.117 0.180 0.000 0.994 21 I CA -0.630 60.766 61.300 0.161 0.000 1.191 21 I CB 0.956 39.010 38.000 0.089 0.000 1.343 21 I HN 0.561 nan 8.210 nan 0.000 0.458 22 H N 5.747 124.860 119.070 0.071 0.000 2.645 22 H HA 0.743 5.299 4.556 -0.000 0.000 0.257 22 H C -0.758 174.590 175.328 0.033 0.000 1.269 22 H CA -0.705 55.370 56.048 0.046 0.000 1.409 22 H CB 0.635 30.414 29.762 0.028 0.000 1.434 22 H HN 0.734 nan 8.280 nan 0.000 0.505 23 A N 3.735 126.666 122.820 0.184 0.000 2.269 23 A HA 0.449 4.769 4.320 -0.000 0.000 0.302 23 A C 0.111 177.761 177.584 0.109 0.000 1.266 23 A CA -0.231 51.877 52.037 0.118 0.000 0.894 23 A CB 0.228 19.239 19.000 0.018 0.000 1.147 23 A HN 0.725 nan 8.150 nan 0.000 0.537 24 S N 1.763 117.553 115.700 0.150 0.000 2.753 24 S HA 0.565 5.035 4.470 -0.000 0.000 0.302 24 S C 0.291 174.920 174.600 0.049 0.000 1.104 24 S CA -0.340 57.961 58.200 0.168 0.000 0.968 24 S CB 0.144 63.501 63.200 0.262 0.000 1.278 24 S HN 0.497 nan 8.310 nan 0.000 0.549 25 Y N 0.568 120.914 120.300 0.077 0.000 2.523 25 Y HA 0.349 4.899 4.550 -0.000 0.000 0.279 25 Y C 1.629 177.560 175.900 0.051 0.000 1.139 25 Y CA 0.142 58.272 58.100 0.049 0.000 1.296 25 Y CB 0.009 38.485 38.460 0.027 0.000 1.045 25 Y HN 0.521 nan 8.280 nan 0.000 0.538 26 N N 0.017 118.827 118.700 0.184 0.000 2.177 26 N HA 0.097 4.837 4.740 -0.000 0.000 0.218 26 N C -0.775 174.788 175.510 0.088 0.000 1.182 26 N CA 0.200 53.324 53.050 0.123 0.000 0.882 26 N CB 0.474 39.029 38.487 0.113 0.000 1.052 26 N HN 0.260 nan 8.380 nan 0.000 0.519 27 N N -1.111 117.637 118.700 0.081 0.000 4.454 27 N HA 0.053 4.793 4.740 -0.000 0.000 0.201 27 N C -2.010 173.540 175.510 0.066 0.000 1.131 27 N CA -0.157 52.934 53.050 0.068 0.000 0.964 27 N CB 0.670 39.191 38.487 0.057 0.000 1.579 27 N HN -0.277 nan 8.380 nan 0.000 0.573 28 T N 2.708 117.301 114.554 0.066 0.000 2.823 28 T HA 0.690 5.040 4.350 -0.000 0.000 0.279 28 T C -0.708 174.039 174.700 0.078 0.000 0.998 28 T CA -0.490 61.654 62.100 0.072 0.000 0.994 28 T CB 0.609 69.510 68.868 0.055 0.000 0.960 28 T HN 0.492 nan 8.240 nan 0.000 0.448 29 I N 2.589 123.216 120.570 0.094 0.000 2.610 29 I HA 0.657 4.827 4.170 -0.000 0.000 0.289 29 I C -1.460 174.743 176.117 0.145 0.000 1.163 29 I CA -1.177 60.190 61.300 0.111 0.000 1.044 29 I CB 1.521 39.553 38.000 0.054 0.000 1.251 29 I HN 0.497 nan 8.210 nan 0.000 0.424 30 V N 2.934 122.943 119.914 0.159 0.000 2.444 30 V HA 0.649 4.769 4.120 -0.000 0.000 0.294 30 V C -0.402 175.816 176.094 0.207 0.000 1.022 30 V CA -0.233 62.164 62.300 0.161 0.000 0.850 30 V CB 1.226 33.109 31.823 0.100 0.000 0.992 30 V HN 0.818 nan 8.190 nan 0.000 0.426 31 T N 6.164 120.855 114.554 0.229 0.000 2.792 31 T HA 0.707 5.057 4.350 -0.000 0.000 0.280 31 T C -0.582 174.248 174.700 0.216 0.000 0.990 31 T CA -0.321 61.934 62.100 0.257 0.000 0.960 31 T CB 0.708 69.704 68.868 0.214 0.000 0.939 31 T HN 0.686 nan 8.240 nan 0.000 0.439 32 I N 4.892 125.550 120.570 0.147 0.000 2.339 32 I HA 0.415 4.585 4.170 -0.000 0.000 0.290 32 I C 0.737 176.899 176.117 0.075 0.000 0.994 32 I CA -0.487 60.861 61.300 0.079 0.000 1.191 32 I CB 1.789 39.799 38.000 0.016 0.000 1.343 32 I HN 0.677 nan 8.210 nan 0.000 0.458 33 T N 0.851 115.453 114.554 0.079 0.000 2.907 33 T HA 0.468 4.817 4.350 -0.000 0.000 0.290 33 T C -0.320 174.404 174.700 0.041 0.000 1.066 33 T CA -0.952 61.195 62.100 0.079 0.000 1.012 33 T CB 1.896 70.853 68.868 0.148 0.000 1.184 33 T HN 0.520 nan 8.240 nan 0.000 0.522 34 D N 0.338 120.765 120.400 0.045 0.000 2.274 34 D HA 0.222 4.862 4.640 -0.000 0.000 0.256 34 D C -1.801 174.515 176.300 0.026 0.000 1.274 34 D CA -1.572 52.448 54.000 0.034 0.000 0.998 34 D CB -0.888 39.936 40.800 0.040 0.000 1.139 34 D HN 0.299 nan 8.370 nan 0.000 0.540 35 P HA 0.055 nan 4.420 nan 0.000 0.229 35 P C -0.094 177.223 177.300 0.028 0.000 1.160 35 P CA 0.891 64.000 63.100 0.015 0.000 0.777 35 P CB 0.173 31.881 31.700 0.012 0.000 0.814 36 D N -1.919 118.504 120.400 0.039 0.000 2.349 36 D HA 0.222 4.862 4.640 -0.000 0.000 0.214 36 D C 1.449 177.790 176.300 0.069 0.000 1.063 36 D CA 0.474 54.502 54.000 0.046 0.000 0.847 36 D CB -0.285 40.538 40.800 0.037 0.000 0.933 36 D HN 0.037 nan 8.370 nan 0.000 0.513 37 G N 0.782 109.639 108.800 0.096 0.000 2.141 37 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.231 37 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.231 37 G C 0.015 174.985 174.900 0.117 0.000 0.984 37 G CA -0.525 44.671 45.100 0.160 0.000 0.660 37 G HN 0.272 nan 8.290 nan 0.000 0.525 38 N N 1.794 120.542 118.700 0.080 0.000 2.419 38 N HA 0.363 5.103 4.740 -0.000 0.000 0.264 38 N C -2.792 172.758 175.510 0.067 0.000 1.031 38 N CA -1.206 51.880 53.050 0.059 0.000 0.951 38 N CB 1.436 39.950 38.487 0.045 0.000 1.101 38 N HN 0.061 nan 8.380 nan 0.000 0.488 39 P HA -0.003 nan 4.420 nan 0.000 0.264 39 P C 0.474 177.803 177.300 0.048 0.000 1.183 39 P CA 0.049 63.193 63.100 0.073 0.000 0.763 39 P CB 0.801 32.541 31.700 0.068 0.000 0.807 40 I N 0.145 120.727 120.570 0.019 0.000 3.443 40 I HA 0.183 4.353 4.170 -0.000 0.000 0.277 40 I C 0.911 176.921 176.117 -0.178 0.000 1.169 40 I CA 1.219 62.471 61.300 -0.081 0.000 1.419 40 I CB -0.558 37.372 38.000 -0.116 0.000 1.331 40 I HN 0.333 nan 8.210 nan 0.000 0.458 41 T N 2.394 116.889 114.554 -0.098 0.000 3.289 41 T HA 0.390 4.740 4.350 -0.000 0.000 0.370 41 T C -2.191 172.516 174.700 0.011 0.000 1.546 41 T CA -0.706 61.321 62.100 -0.122 0.000 1.144 41 T CB 0.931 69.599 68.868 -0.335 0.000 1.379 41 T HN 0.266 nan 8.240 nan 0.000 0.478 42 W N 2.661 123.916 121.300 -0.075 0.000 2.850 42 W HA 0.873 5.533 4.660 -0.000 0.000 0.349 42 W C -0.999 175.495 176.519 -0.042 0.000 1.133 42 W CA -1.237 56.083 57.345 -0.042 0.000 1.117 42 W CB 0.982 30.425 29.460 -0.028 0.000 1.442 42 W HN 0.829 nan 8.180 nan 0.000 0.575 43 S N 0.623 116.312 115.700 -0.017 0.000 2.567 43 S HA 0.687 5.157 4.470 -0.000 0.000 0.270 43 S C -1.200 173.476 174.600 0.127 0.000 1.152 43 S CA -0.081 57.980 58.200 -0.233 0.000 0.835 43 S CB 1.134 64.198 63.200 -0.227 0.000 1.115 43 S HN 1.081 nan 8.310 nan 0.000 0.459 44 S N 0.852 116.606 115.700 0.091 0.000 2.615 44 S HA 0.605 5.075 4.470 -0.000 0.000 0.269 44 S C 1.137 175.786 174.600 0.081 0.000 1.161 44 S CA -0.224 58.065 58.200 0.148 0.000 0.817 44 S CB 0.516 63.877 63.200 0.268 0.000 1.131 44 S HN 1.479 nan 8.310 nan 0.000 0.467 45 G N 0.575 109.425 108.800 0.085 0.000 2.550 45 G HA2 -0.073 3.886 3.960 -0.000 0.000 0.222 45 G HA3 -0.073 3.886 3.960 -0.000 0.000 0.222 45 G C 1.208 176.171 174.900 0.105 0.000 1.113 45 G CA 1.235 46.391 45.100 0.093 0.000 0.748 45 G HN 1.321 nan 8.290 nan 0.000 0.585 46 G N -0.134 108.732 108.800 0.111 0.000 2.430 46 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.216 46 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.216 46 G C 1.711 176.653 174.900 0.071 0.000 1.146 46 G CA 0.875 46.040 45.100 0.108 0.000 0.793 46 G HN 0.318 nan 8.290 nan 0.000 0.537 47 V N 1.630 121.571 119.914 0.046 0.000 2.392 47 V HA -0.103 4.017 4.120 -0.000 0.000 0.249 47 V C 1.616 177.666 176.094 -0.074 0.000 1.059 47 V CA 0.764 63.033 62.300 -0.051 0.000 1.051 47 V CB -0.444 31.264 31.823 -0.192 0.000 0.658 47 V HN 0.187 nan 8.190 nan 0.000 0.455 48 I N -0.133 120.392 120.570 -0.076 0.000 3.276 48 I HA 0.292 4.462 4.170 -0.000 0.000 0.306 48 I C 2.086 178.150 176.117 -0.088 0.000 1.060 48 I CA 0.445 61.674 61.300 -0.119 0.000 1.133 48 I CB -0.578 37.309 38.000 -0.188 0.000 1.473 48 I HN 0.179 nan 8.210 nan 0.000 0.649 49 G N 1.972 110.691 108.800 -0.134 0.000 2.599 49 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.219 49 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.219 49 G C 0.646 175.599 174.900 0.088 0.000 1.193 49 G CA 0.492 45.557 45.100 -0.058 0.000 0.778 49 G HN 0.601 nan 8.290 nan 0.000 0.589 50 Y N 0.861 121.187 120.300 0.043 0.000 3.059 50 Y HA 0.036 4.586 4.550 -0.000 0.000 0.343 50 Y C 0.911 176.836 175.900 0.041 0.000 1.273 50 Y CA 0.401 58.530 58.100 0.049 0.000 1.572 50 Y CB 0.288 38.786 38.460 0.064 0.000 1.228 50 Y HN 0.096 nan 8.280 nan 0.000 0.610 51 K N 1.846 122.373 120.400 0.210 0.000 2.498 51 K HA 0.509 4.829 4.320 -0.000 0.000 0.254 51 K C 0.145 176.787 176.600 0.070 0.000 0.933 51 K CA 0.225 56.582 56.287 0.118 0.000 0.806 51 K CB 1.975 34.532 32.500 0.094 0.000 1.301 51 K HN 0.849 nan 8.250 nan 0.000 0.432 52 G N 1.271 110.105 108.800 0.056 0.000 2.520 52 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.248 52 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.248 52 G C 0.635 175.550 174.900 0.025 0.000 1.161 52 G CA 0.411 45.532 45.100 0.034 0.000 0.946 52 G HN 0.833 nan 8.290 nan 0.000 0.565 53 S N 0.331 116.033 115.700 0.005 0.000 2.453 53 S HA 0.030 4.500 4.470 -0.000 0.000 0.231 53 S C 2.025 176.607 174.600 -0.031 0.000 1.005 53 S CA 1.585 59.784 58.200 -0.002 0.000 0.949 53 S CB -0.091 63.105 63.200 -0.008 0.000 0.774 53 S HN 0.711 nan 8.310 nan 0.000 0.510 54 R N 1.346 121.796 120.500 -0.083 0.000 2.200 54 R HA 0.205 4.544 4.340 -0.000 0.000 0.208 54 R C 1.941 178.182 176.300 -0.098 0.000 1.033 54 R CA 0.600 56.579 56.100 -0.203 0.000 1.000 54 R CB -0.170 29.842 30.300 -0.480 0.000 0.906 54 R HN 0.423 nan 8.270 nan 0.000 0.462 55 K N 0.161 120.579 120.400 0.030 0.000 2.442 55 K HA -0.105 4.215 4.320 -0.000 0.000 0.199 55 K C 1.810 178.469 176.600 0.099 0.000 1.044 55 K CA 1.145 57.507 56.287 0.124 0.000 0.941 55 K CB -0.025 32.541 32.500 0.109 0.000 0.759 55 K HN 0.305 nan 8.250 nan 0.000 0.472 56 G N 0.873 109.708 108.800 0.058 0.000 2.447 56 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.211 56 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.211 56 G C 0.505 175.437 174.900 0.052 0.000 1.184 56 G CA 0.140 45.271 45.100 0.052 0.000 0.813 56 G HN 0.305 nan 8.290 nan 0.000 0.540 57 T N 2.625 117.204 114.554 0.042 0.000 2.809 57 T HA -0.042 4.308 4.350 -0.000 0.000 0.283 57 T C -0.222 174.542 174.700 0.106 0.000 1.031 57 T CA 0.263 62.400 62.100 0.063 0.000 1.135 57 T CB 0.882 69.785 68.868 0.057 0.000 1.070 57 T HN 0.097 nan 8.240 nan 0.000 0.488 58 P HA -0.193 nan 4.420 nan 0.000 0.216 58 P C 1.226 178.609 177.300 0.138 0.000 1.153 58 P CA 1.461 64.614 63.100 0.088 0.000 0.858 58 P CB -0.236 31.506 31.700 0.070 0.000 0.789 59 Y N 1.753 122.096 120.300 0.072 0.000 2.040 59 Y HA -0.291 4.259 4.550 -0.000 0.000 0.275 59 Y C 2.641 178.616 175.900 0.124 0.000 1.171 59 Y CA 2.050 60.211 58.100 0.101 0.000 1.123 59 Y CB -1.407 37.143 38.460 0.151 0.000 0.963 59 Y HN -0.013 nan 8.280 nan 0.000 0.493 60 A N 0.756 123.700 122.820 0.207 0.000 1.869 60 A HA -0.270 4.050 4.320 -0.000 0.000 0.218 60 A C 2.542 180.104 177.584 -0.036 0.000 1.203 60 A CA 3.006 55.111 52.037 0.113 0.000 0.638 60 A CB -1.825 17.375 19.000 0.334 0.000 0.831 60 A HN 0.790 nan 8.150 nan 0.000 0.450 61 A N -0.901 121.928 122.820 0.016 0.000 1.915 61 A HA -0.365 3.955 4.320 -0.000 0.000 0.220 61 A C 2.196 179.746 177.584 -0.057 0.000 1.198 61 A CA 2.541 54.576 52.037 -0.004 0.000 0.647 61 A CB -0.897 18.112 19.000 0.014 0.000 0.825 61 A HN 0.764 nan 8.150 nan 0.000 0.456 62 Q N -0.294 119.447 119.800 -0.098 0.000 1.935 62 Q HA -0.228 4.112 4.340 -0.000 0.000 0.212 62 Q C 1.978 177.874 176.000 -0.173 0.000 1.008 62 Q CA 2.373 58.096 55.803 -0.134 0.000 0.868 62 Q CB -0.411 28.217 28.738 -0.183 0.000 0.946 62 Q HN 0.689 nan 8.270 nan 0.000 0.418 63 L N 0.096 121.142 121.223 -0.295 0.000 2.263 63 L HA -0.181 4.159 4.340 -0.000 0.000 0.216 63 L C 2.397 179.165 176.870 -0.169 0.000 1.111 63 L CA 0.918 55.599 54.840 -0.264 0.000 0.773 63 L CB -0.720 41.113 42.059 -0.377 0.000 0.906 63 L HN 0.337 nan 8.230 nan 0.000 0.439 64 A N -0.243 122.500 122.820 -0.128 0.000 2.123 64 A HA 0.259 4.579 4.320 -0.000 0.000 0.214 64 A C 2.444 179.998 177.584 -0.051 0.000 1.152 64 A CA 1.088 53.081 52.037 -0.073 0.000 0.728 64 A CB -0.225 18.761 19.000 -0.023 0.000 0.814 64 A HN 0.369 nan 8.150 nan 0.000 0.464 65 A N -0.487 122.301 122.820 -0.054 0.000 1.956 65 A HA 0.296 4.616 4.320 -0.000 0.000 0.212 65 A C 1.993 179.549 177.584 -0.048 0.000 1.188 65 A CA 0.670 52.686 52.037 -0.034 0.000 0.675 65 A CB -0.310 18.674 19.000 -0.026 0.000 0.845 65 A HN 0.386 nan 8.150 nan 0.000 0.455 66 L N -0.438 120.744 121.223 -0.067 0.000 2.044 66 L HA -0.134 4.206 4.340 -0.000 0.000 0.205 66 L C 2.428 179.255 176.870 -0.072 0.000 1.075 66 L CA 1.573 56.374 54.840 -0.065 0.000 0.747 66 L CB -0.537 41.478 42.059 -0.073 0.000 0.903 66 L HN 0.470 nan 8.230 nan 0.000 0.435 67 D N 0.615 120.960 120.400 -0.092 0.000 2.133 67 D HA -0.234 4.406 4.640 -0.000 0.000 0.195 67 D C 2.034 178.271 176.300 -0.104 0.000 0.997 67 D CA 1.604 55.541 54.000 -0.105 0.000 0.840 67 D CB 0.368 41.087 40.800 -0.134 0.000 0.947 67 D HN 0.308 nan 8.370 nan 0.000 0.452 68 A N 1.283 124.048 122.820 -0.092 0.000 1.851 68 A HA -0.060 4.260 4.320 -0.000 0.000 0.216 68 A C 2.542 180.088 177.584 -0.062 0.000 1.195 68 A CA 2.782 54.771 52.037 -0.080 0.000 0.622 68 A CB -1.170 17.809 19.000 -0.034 0.000 0.831 68 A HN 0.357 nan 8.150 nan 0.000 0.444 69 A N -0.239 122.555 122.820 -0.044 0.000 1.873 69 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 69 A C 2.165 179.733 177.584 -0.027 0.000 1.193 69 A CA 2.388 54.407 52.037 -0.031 0.000 0.629 69 A CB -0.688 18.296 19.000 -0.026 0.000 0.826 69 A HN 0.591 nan 8.150 nan 0.000 0.447 70 K N -0.174 120.206 120.400 -0.033 0.000 2.000 70 K HA -0.270 4.050 4.320 -0.000 0.000 0.218 70 K C 2.109 178.705 176.600 -0.008 0.000 1.053 70 K CA 2.156 58.430 56.287 -0.022 0.000 0.946 70 K CB -0.306 32.174 32.500 -0.034 0.000 0.723 70 K HN 0.460 nan 8.250 nan 0.000 0.446 71 K N -0.156 120.222 120.400 -0.037 0.000 2.059 71 K HA -0.221 4.099 4.320 -0.000 0.000 0.212 71 K C 2.217 178.812 176.600 -0.009 0.000 1.050 71 K CA 1.705 57.970 56.287 -0.036 0.000 0.927 71 K CB -0.296 32.126 32.500 -0.130 0.000 0.714 71 K HN 0.328 nan 8.250 nan 0.000 0.447 72 A N 1.368 124.159 122.820 -0.049 0.000 1.877 72 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 72 A C 2.172 179.798 177.584 0.069 0.000 1.186 72 A CA 1.620 53.639 52.037 -0.030 0.000 0.620 72 A CB -0.479 18.499 19.000 -0.037 0.000 0.822 72 A HN 0.201 nan 8.150 nan 0.000 0.443 73 M N -0.462 119.168 119.600 0.050 0.000 2.108 73 M HA -0.200 4.280 4.480 -0.000 0.000 0.261 73 M C 2.464 178.819 176.300 0.092 0.000 1.066 73 M CA 1.518 56.852 55.300 0.056 0.000 1.107 73 M CB -0.631 31.985 32.600 0.027 0.000 1.356 73 M HN 0.489 nan 8.290 nan 0.000 0.406 74 A N -0.785 122.109 122.820 0.123 0.000 2.131 74 A HA -0.178 4.142 4.320 -0.000 0.000 0.220 74 A C 1.314 178.981 177.584 0.139 0.000 1.158 74 A CA 1.376 53.488 52.037 0.125 0.000 0.665 74 A CB -0.802 18.287 19.000 0.148 0.000 0.795 74 A HN 0.542 nan 8.150 nan 0.000 0.460 75 Y N -0.685 119.608 120.300 -0.011 0.000 2.524 75 Y HA 0.383 4.933 4.550 -0.000 0.000 0.266 75 Y C 1.469 177.367 175.900 -0.003 0.000 1.180 75 Y CA -0.338 57.759 58.100 -0.005 0.000 1.244 75 Y CB -0.149 38.311 38.460 -0.001 0.000 1.125 75 Y HN 0.412 nan 8.280 nan 0.000 0.524 76 G N 1.219 110.086 108.800 0.111 0.000 2.545 76 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.279 76 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.279 76 G C -0.388 174.550 174.900 0.063 0.000 1.131 76 G CA 0.091 45.228 45.100 0.061 0.000 1.100 76 G HN 0.181 nan 8.290 nan 0.000 0.525 77 M N -0.582 119.053 119.600 0.058 0.000 2.705 77 M HA 0.776 5.256 4.480 -0.000 0.000 0.311 77 M C 0.872 177.185 176.300 0.021 0.000 1.214 77 M CA -0.381 54.942 55.300 0.038 0.000 0.920 77 M CB 1.594 34.214 32.600 0.033 0.000 1.687 77 M HN 0.277 nan 8.290 nan 0.000 0.481 78 Q N -0.177 119.630 119.800 0.011 0.000 2.299 78 Q HA 0.233 4.573 4.340 -0.000 0.000 0.170 78 Q C -0.698 175.301 176.000 -0.002 0.000 0.664 78 Q CA 0.123 55.929 55.803 0.005 0.000 0.895 78 Q CB 0.689 29.430 28.738 0.005 0.000 1.203 78 Q HN 0.793 nan 8.270 nan 0.000 0.382 79 S N 1.113 116.811 115.700 -0.005 0.000 2.472 79 S HA 0.721 5.191 4.470 -0.000 0.000 0.303 79 S C -0.334 174.255 174.600 -0.018 0.000 1.099 79 S CA -0.574 57.619 58.200 -0.011 0.000 1.077 79 S CB 1.828 65.022 63.200 -0.010 0.000 1.031 79 S HN 0.234 nan 8.310 nan 0.000 0.487 80 V N -0.426 119.472 119.914 -0.027 0.000 2.841 80 V HA 0.665 4.785 4.120 -0.000 0.000 0.310 80 V C -1.391 174.670 176.094 -0.056 0.000 1.090 80 V CA -1.047 61.228 62.300 -0.043 0.000 0.930 80 V CB 1.513 33.310 31.823 -0.044 0.000 1.014 80 V HN 0.831 nan 8.190 nan 0.000 0.425 81 D N 2.369 122.721 120.400 -0.081 0.000 2.249 81 D HA 0.579 5.219 4.640 -0.000 0.000 0.246 81 D C -0.273 175.948 176.300 -0.132 0.000 1.114 81 D CA -0.161 53.784 54.000 -0.091 0.000 0.854 81 D CB 1.977 42.722 40.800 -0.093 0.000 1.132 81 D HN 0.611 nan 8.370 nan 0.000 0.461 82 V N 3.892 123.747 119.914 -0.097 0.000 2.509 82 V HA 0.405 4.525 4.120 -0.000 0.000 0.284 82 V C 0.232 176.269 176.094 -0.096 0.000 1.047 82 V CA -0.502 61.740 62.300 -0.096 0.000 0.952 82 V CB 1.073 32.867 31.823 -0.048 0.000 0.988 82 V HN 0.484 nan 8.190 nan 0.000 0.469 83 I N 5.148 125.655 120.570 -0.105 0.000 2.512 83 I HA 0.449 4.619 4.170 -0.000 0.000 0.287 83 I C -0.565 175.594 176.117 0.071 0.000 1.069 83 I CA -0.803 60.483 61.300 -0.023 0.000 1.056 83 I CB 2.162 40.139 38.000 -0.038 0.000 1.229 83 I HN 0.516 nan 8.210 nan 0.000 0.429 84 V N 3.751 123.698 119.914 0.056 0.000 2.547 84 V HA 0.700 4.820 4.120 -0.000 0.000 0.299 84 V C -0.447 175.667 176.094 0.032 0.000 1.040 84 V CA -0.584 61.747 62.300 0.052 0.000 0.913 84 V CB 1.795 33.632 31.823 0.023 0.000 0.992 84 V HN 0.786 nan 8.190 nan 0.000 0.449 85 R N 3.367 123.867 120.500 -0.001 0.000 2.575 85 R HA 0.748 5.088 4.340 -0.000 0.000 0.292 85 R C -0.001 176.216 176.300 -0.138 0.000 1.246 85 R CA 0.021 56.073 56.100 -0.081 0.000 0.973 85 R CB 1.734 31.947 30.300 -0.146 0.000 1.187 85 R HN 1.543 nan 8.270 nan 0.000 0.478 86 G N -0.022 108.731 108.800 -0.079 0.000 2.369 86 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.295 86 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.295 86 G C -0.207 174.668 174.900 -0.041 0.000 1.298 86 G CA -0.635 44.431 45.100 -0.057 0.000 0.940 86 G HN 0.260 nan 8.290 nan 0.000 0.536 87 T N 0.086 114.599 114.554 -0.069 0.000 3.111 87 T HA 0.500 4.850 4.350 -0.000 0.000 0.284 87 T C 1.278 175.780 174.700 -0.330 0.000 0.983 87 T CA 0.699 62.720 62.100 -0.132 0.000 0.900 87 T CB 0.576 69.417 68.868 -0.045 0.000 1.132 87 T HN 1.664 nan 8.240 nan 0.000 0.531 88 G N 1.248 109.875 108.800 -0.288 0.000 2.497 88 G HA2 0.256 4.216 3.960 -0.000 0.000 0.228 88 G HA3 0.256 4.216 3.960 -0.000 0.000 0.228 88 G C 1.170 175.902 174.900 -0.281 0.000 1.190 88 G CA 0.071 44.978 45.100 -0.321 0.000 0.857 88 G HN 0.385 nan 8.290 nan 0.000 0.526 89 A N 2.405 125.064 122.820 -0.268 0.000 1.829 89 A HA 0.141 4.461 4.320 -0.000 0.000 0.216 89 A C 2.419 179.960 177.584 -0.073 0.000 1.207 89 A CA 1.975 53.924 52.037 -0.147 0.000 0.622 89 A CB -1.024 17.926 19.000 -0.084 0.000 0.846 89 A HN 1.657 nan 8.150 nan 0.000 0.447 90 G N -0.848 107.931 108.800 -0.036 0.000 3.356 90 G HA2 0.138 4.098 3.960 -0.000 0.000 0.239 90 G HA3 0.138 4.098 3.960 -0.000 0.000 0.239 90 G C 0.986 175.880 174.900 -0.009 0.000 1.252 90 G CA 0.286 45.385 45.100 -0.003 0.000 1.611 90 G HN 0.481 nan 8.290 nan 0.000 0.580 91 R N -0.433 120.049 120.500 -0.030 0.000 2.200 91 R HA 0.034 4.374 4.340 -0.000 0.000 0.208 91 R C 1.690 177.985 176.300 -0.009 0.000 1.033 91 R CA 0.738 56.826 56.100 -0.020 0.000 1.000 91 R CB 0.204 30.479 30.300 -0.043 0.000 0.906 91 R HN 0.296 nan 8.270 nan 0.000 0.462 92 E N 0.306 120.501 120.200 -0.009 0.000 2.075 92 E HA -0.051 4.299 4.350 -0.000 0.000 0.190 92 E C 1.905 178.506 176.600 0.002 0.000 0.969 92 E CA 0.743 57.142 56.400 -0.003 0.000 0.815 92 E CB 0.015 29.714 29.700 -0.003 0.000 0.776 92 E HN 0.113 nan 8.360 nan 0.000 0.457 93 Q N 0.348 120.152 119.800 0.006 0.000 2.133 93 Q HA -0.214 4.126 4.340 -0.000 0.000 0.208 93 Q C 2.011 178.011 176.000 -0.001 0.000 0.991 93 Q CA 1.538 57.346 55.803 0.008 0.000 0.867 93 Q CB -0.675 28.074 28.738 0.018 0.000 0.911 93 Q HN 0.298 nan 8.270 nan 0.000 0.417 94 A N 1.109 123.930 122.820 0.001 0.000 1.848 94 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 94 A C 2.179 179.762 177.584 -0.001 0.000 1.220 94 A CA 1.831 53.869 52.037 0.001 0.000 0.645 94 A CB -1.081 17.929 19.000 0.015 0.000 0.842 94 A HN 0.346 nan 8.150 nan 0.000 0.451 95 I N -0.922 119.648 120.570 0.002 0.000 2.044 95 I HA -0.396 3.774 4.170 -0.000 0.000 0.234 95 I C 2.777 178.892 176.117 -0.005 0.000 1.031 95 I CA 2.289 63.588 61.300 -0.002 0.000 1.305 95 I CB -0.612 37.387 38.000 -0.001 0.000 1.026 95 I HN 0.346 nan 8.210 nan 0.000 0.392 96 R N 0.728 121.227 120.500 -0.002 0.000 2.159 96 R HA -0.269 4.071 4.340 -0.000 0.000 0.252 96 R C 2.373 178.670 176.300 -0.005 0.000 1.144 96 R CA 1.952 58.051 56.100 -0.002 0.000 0.961 96 R CB -0.835 29.466 30.300 0.003 0.000 0.877 96 R HN 0.538 nan 8.270 nan 0.000 0.444 97 A N 1.115 123.930 122.820 -0.008 0.000 1.883 97 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 97 A C 2.227 179.802 177.584 -0.016 0.000 1.186 97 A CA 1.327 53.355 52.037 -0.015 0.000 0.624 97 A CB -0.651 18.333 19.000 -0.027 0.000 0.822 97 A HN 0.232 nan 8.150 nan 0.000 0.444 98 L N -0.766 120.448 121.223 -0.015 0.000 2.081 98 L HA -0.312 4.028 4.340 -0.000 0.000 0.212 98 L C 2.959 179.821 176.870 -0.014 0.000 1.080 98 L CA 1.814 56.645 54.840 -0.015 0.000 0.754 98 L CB -0.654 41.397 42.059 -0.014 0.000 0.893 98 L HN 0.569 nan 8.230 nan 0.000 0.433 99 Q N -0.107 119.687 119.800 -0.011 0.000 1.921 99 Q HA -0.127 4.213 4.340 -0.000 0.000 0.208 99 Q C 1.258 177.253 176.000 -0.008 0.000 0.994 99 Q CA 1.408 57.206 55.803 -0.009 0.000 0.857 99 Q CB -0.274 28.460 28.738 -0.007 0.000 0.925 99 Q HN 0.501 nan 8.270 nan 0.000 0.421 100 A N 1.050 123.866 122.820 -0.007 0.000 3.030 100 A HA 0.137 4.457 4.320 -0.000 0.000 0.273 100 A C 0.665 178.243 177.584 -0.009 0.000 1.841 100 A CA 0.627 52.660 52.037 -0.006 0.000 1.479 100 A CB -0.547 18.451 19.000 -0.003 0.000 1.048 100 A HN 0.415 nan 8.150 nan 0.000 0.612 101 S N -0.981 114.712 115.700 -0.011 0.000 2.551 101 S HA 0.438 4.908 4.470 -0.000 0.000 0.276 101 S C 1.135 175.728 174.600 -0.011 0.000 1.051 101 S CA 0.846 59.038 58.200 -0.014 0.000 1.377 101 S CB -0.130 63.059 63.200 -0.018 0.000 1.208 101 S HN 2.055 nan 8.310 nan 0.000 0.656 102 G N 1.239 110.033 108.800 -0.009 0.000 2.352 102 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.204 102 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.204 102 G C -0.182 174.714 174.900 -0.006 0.000 1.004 102 G CA -0.066 45.030 45.100 -0.006 0.000 0.648 102 G HN 0.406 nan 8.290 nan 0.000 0.491 103 L N 1.414 122.632 121.223 -0.008 0.000 2.436 103 L HA 0.470 4.810 4.340 -0.000 0.000 0.265 103 L C 0.683 177.548 176.870 -0.010 0.000 1.168 103 L CA 0.182 55.017 54.840 -0.009 0.000 0.815 103 L CB 1.265 43.316 42.059 -0.012 0.000 1.109 103 L HN 0.424 nan 8.230 nan 0.000 0.462 104 Q N 2.230 122.024 119.800 -0.010 0.000 2.372 104 Q HA 0.340 4.680 4.340 -0.000 0.000 0.259 104 Q C -0.905 175.086 176.000 -0.015 0.000 0.993 104 Q CA -0.584 55.213 55.803 -0.010 0.000 0.854 104 Q CB 1.547 30.280 28.738 -0.008 0.000 1.231 104 Q HN 0.508 nan 8.270 nan 0.000 0.462 105 V N 2.545 122.449 119.914 -0.016 0.000 2.387 105 V HA 0.220 4.340 4.120 -0.000 0.000 0.260 105 V C 0.559 176.641 176.094 -0.019 0.000 1.054 105 V CA -0.214 62.073 62.300 -0.020 0.000 0.967 105 V CB 0.620 32.432 31.823 -0.019 0.000 1.036 105 V HN 0.763 nan 8.190 nan 0.000 0.481 106 K N 3.436 123.822 120.400 -0.023 0.000 2.228 106 K HA 0.118 4.438 4.320 -0.000 0.000 0.202 106 K C 0.527 177.114 176.600 -0.021 0.000 1.051 106 K CA 1.171 57.446 56.287 -0.021 0.000 0.960 106 K CB 0.092 32.578 32.500 -0.022 0.000 0.743 106 K HN 0.982 nan 8.250 nan 0.000 0.458 107 S N -0.209 115.474 115.700 -0.027 0.000 2.604 107 S HA 0.357 4.827 4.470 -0.000 0.000 0.296 107 S C -1.277 173.305 174.600 -0.030 0.000 1.097 107 S CA -1.172 57.013 58.200 -0.025 0.000 0.883 107 S CB 0.590 63.776 63.200 -0.024 0.000 1.081 107 S HN -0.059 nan 8.310 nan 0.000 0.448 108 I N 2.101 122.658 120.570 -0.021 0.000 2.392 108 I HA 0.724 4.894 4.170 -0.000 0.000 0.295 108 I C -0.470 175.639 176.117 -0.014 0.000 0.985 108 I CA -0.596 60.693 61.300 -0.019 0.000 1.221 108 I CB 1.706 39.699 38.000 -0.012 0.000 1.366 108 I HN 0.680 nan 8.210 nan 0.000 0.467 109 V N 3.847 123.754 119.914 -0.011 0.000 2.733 109 V HA 0.317 4.437 4.120 -0.000 0.000 0.306 109 V C -0.957 175.144 176.094 0.012 0.000 1.084 109 V CA -0.850 61.450 62.300 -0.000 0.000 0.905 109 V CB 2.003 33.826 31.823 -0.001 0.000 1.010 109 V HN 0.699 nan 8.190 nan 0.000 0.424 110 D N 2.625 123.033 120.400 0.013 0.000 2.411 110 D HA 0.318 4.958 4.640 -0.000 0.000 0.225 110 D C -0.382 175.931 176.300 0.021 0.000 1.156 110 D CA 0.012 54.021 54.000 0.015 0.000 0.874 110 D CB 0.852 41.658 40.800 0.010 0.000 1.034 110 D HN 0.613 nan 8.370 nan 0.000 0.502 111 D N 3.324 123.741 120.400 0.029 0.000 2.863 111 D HA 0.118 4.758 4.640 -0.000 0.000 0.323 111 D C -0.727 175.579 176.300 0.009 0.000 1.286 111 D CA -0.457 53.561 54.000 0.030 0.000 0.921 111 D CB 0.082 40.918 40.800 0.059 0.000 1.024 111 D HN 0.164 nan 8.370 nan 0.000 0.505 112 T N 2.992 117.546 114.554 0.000 0.000 2.832 112 T HA 0.300 4.650 4.350 -0.000 0.000 0.296 112 T C -2.173 172.519 174.700 -0.013 0.000 0.968 112 T CA -0.981 61.108 62.100 -0.018 0.000 1.107 112 T CB 1.347 70.209 68.868 -0.010 0.000 0.916 112 T HN 0.256 nan 8.240 nan 0.000 0.517 113 P HA 0.277 nan 4.420 nan 0.000 0.275 113 P C -0.957 176.333 177.300 -0.016 0.000 1.276 113 P CA -0.252 62.831 63.100 -0.029 0.000 0.782 113 P CB 0.669 32.344 31.700 -0.042 0.000 0.851 114 V N 6.419 126.324 119.914 -0.015 0.000 2.531 114 V HA 0.495 4.615 4.120 -0.000 0.000 0.301 114 V C -2.276 173.791 176.094 -0.045 0.000 1.034 114 V CA -2.177 60.126 62.300 0.005 0.000 0.865 114 V CB 1.877 33.729 31.823 0.048 0.000 0.995 114 V HN 0.488 nan 8.190 nan 0.000 0.424 115 P HA 0.426 nan 4.420 nan 0.000 0.281 115 P C -0.830 176.476 177.300 0.011 0.000 1.249 115 P CA -0.280 62.752 63.100 -0.113 0.000 0.810 115 P CB 0.750 32.422 31.700 -0.048 0.000 1.008 116 H N 1.249 120.324 119.070 0.008 0.000 2.672 116 H HA 0.242 4.798 4.556 -0.000 0.000 0.262 116 H C 0.031 175.364 175.328 0.008 0.000 1.577 116 H CA -0.478 55.574 56.048 0.008 0.000 1.183 116 H CB -1.459 28.307 29.762 0.006 0.000 1.546 116 H HN 0.536 nan 8.280 nan 0.000 0.502 117 N N 0.278 119.040 118.700 0.103 0.000 2.682 117 N HA -0.120 4.620 4.740 -0.000 0.000 0.269 117 N C 0.738 176.270 175.510 0.038 0.000 1.193 117 N CA 0.262 53.348 53.050 0.059 0.000 0.660 117 N CB -0.427 38.093 38.487 0.055 0.000 0.905 117 N HN 0.651 nan 8.380 nan 0.000 0.558 118 G N 0.253 109.064 108.800 0.018 0.000 2.593 118 G HA2 0.246 4.206 3.960 -0.000 0.000 0.212 118 G HA3 0.246 4.206 3.960 -0.000 0.000 0.212 118 G C 0.600 175.502 174.900 0.003 0.000 1.934 118 G CA 0.669 45.771 45.100 0.003 0.000 0.861 118 G HN 0.562 nan 8.290 nan 0.000 0.629 119 C N -0.259 119.039 119.300 -0.003 0.000 2.345 119 C HA 0.717 5.177 4.460 -0.000 0.000 0.369 119 C C 0.704 175.693 174.990 -0.001 0.000 1.273 119 C CA -0.948 58.067 59.018 -0.006 0.000 2.310 119 C CB 0.942 28.673 27.740 -0.015 0.000 2.219 119 C HN 0.640 nan 8.230 nan 0.000 0.587 120 R N 1.006 121.503 120.500 -0.005 0.000 2.441 120 R HA 0.473 4.813 4.340 -0.000 0.000 0.284 120 R C -2.549 173.745 176.300 -0.011 0.000 1.070 120 R CA -0.452 55.646 56.100 -0.002 0.000 1.047 120 R CB 0.125 30.422 30.300 -0.005 0.000 1.016 120 R HN 0.555 nan 8.270 nan 0.000 0.477 121 P HA 0.206 nan 4.420 nan 0.000 0.278 121 P C -1.275 175.995 177.300 -0.049 0.000 1.266 121 P CA -0.652 62.438 63.100 -0.018 0.000 0.807 121 P CB 0.650 32.380 31.700 0.051 0.000 1.094 122 K N 1.329 121.652 120.400 -0.127 0.000 2.349 122 K HA 0.027 4.347 4.320 -0.000 0.000 0.289 122 K C 1.209 177.774 176.600 -0.059 0.000 1.064 122 K CA -0.117 56.090 56.287 -0.132 0.000 0.947 122 K CB 0.398 32.748 32.500 -0.250 0.000 1.007 122 K HN 0.410 nan 8.250 nan 0.000 0.478 123 K N 3.317 123.705 120.400 -0.020 0.000 2.285 123 K HA -0.416 3.904 4.320 -0.000 0.000 0.214 123 K C 1.714 178.349 176.600 0.058 0.000 1.015 123 K CA 2.203 58.498 56.287 0.014 0.000 0.930 123 K CB -0.041 32.461 32.500 0.005 0.000 0.887 123 K HN 0.515 nan 8.250 nan 0.000 0.486 124 K N -0.710 119.731 120.400 0.069 0.000 2.034 124 K HA -0.197 4.123 4.320 -0.000 0.000 0.214 124 K C 1.959 178.767 176.600 0.346 0.000 1.051 124 K CA 2.247 58.644 56.287 0.183 0.000 0.931 124 K CB -0.212 32.419 32.500 0.219 0.000 0.715 124 K HN 0.192 nan 8.250 nan 0.000 0.446 125 F N 0.454 120.382 119.950 -0.037 0.000 2.615 125 F HA 0.112 4.639 4.527 -0.000 0.000 0.297 125 F C 2.370 178.154 175.800 -0.027 0.000 1.124 125 F CA 0.405 58.381 58.000 -0.040 0.000 1.451 125 F CB -0.504 38.475 39.000 -0.035 0.000 1.103 125 F HN 0.094 nan 8.300 nan 0.000 0.569 126 R N 0.901 121.506 120.500 0.175 0.000 2.115 126 R HA -0.098 4.242 4.340 -0.000 0.000 0.226 126 R C 2.041 178.376 176.300 0.058 0.000 1.100 126 R CA 0.760 56.914 56.100 0.091 0.000 0.980 126 R CB 0.018 30.350 30.300 0.053 0.000 0.875 126 R HN -0.127 nan 8.270 nan 0.000 0.445 127 K N 0.074 120.506 120.400 0.054 0.000 2.728 127 K HA -0.266 4.054 4.320 -0.000 0.000 0.202 127 K C 0.541 177.152 176.600 0.018 0.000 0.892 127 K CA 2.019 58.323 56.287 0.028 0.000 0.885 127 K CB -1.175 31.336 32.500 0.018 0.000 1.360 127 K HN 0.372 nan 8.250 nan 0.000 0.539 128 A N 1.394 124.224 122.820 0.016 0.000 2.320 128 A HA 0.337 4.657 4.320 -0.000 0.000 0.287 128 A C 0.359 177.953 177.584 0.016 0.000 1.181 128 A CA -0.091 51.953 52.037 0.011 0.000 0.831 128 A CB 0.939 19.942 19.000 0.005 0.000 1.102 128 A HN 0.250 nan 8.150 nan 0.000 0.513 129 S N 0.000 115.707 115.700 0.012 0.000 2.498 129 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 129 S CA 0.000 58.208 58.200 0.013 0.000 1.107 129 S CB 0.000 63.206 63.200 0.010 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517