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 1cpr_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADTKEVLEAR EAYFKSLGGS MKAMTGVAKA FDAEAAKVEA AKLEKILATD DATA SEQUENCE VAPLFPAGTS STDLPGQTEA KAAIWANMDD FGAKGKAMHD AGGAVIAAAN DATA SEQUENCE AGDGAAFGAA LQKLGGTCKA CHDDYREED 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.041 52.037 0.006 0.000 0.836 1 A CB 0.000 19.003 19.000 0.005 0.000 0.831 2 D N 0.797 121.196 120.400 -0.003 0.000 2.502 2 D HA 0.206 4.845 4.640 -0.001 0.000 0.249 2 D C 1.451 177.746 176.300 -0.007 0.000 1.188 2 D CA 1.508 55.505 54.000 -0.005 0.000 0.890 2 D CB 0.752 41.549 40.800 -0.004 0.000 1.140 2 D HN 0.638 nan 8.370 nan 0.000 0.505 3 T N 3.554 118.102 114.554 -0.010 0.000 2.653 3 T HA -0.294 4.056 4.350 -0.001 0.000 0.268 3 T C 1.589 176.285 174.700 -0.008 0.000 1.035 3 T CA 2.090 64.183 62.100 -0.012 0.000 1.154 3 T CB -0.045 68.812 68.868 -0.018 0.000 0.862 3 T HN 0.500 nan 8.240 nan 0.000 0.441 4 K N 0.383 120.780 120.400 -0.006 0.000 2.001 4 K HA -0.123 4.196 4.320 -0.001 0.000 0.214 4 K C 2.496 179.096 176.600 -0.000 0.000 1.050 4 K CA 1.736 58.022 56.287 -0.002 0.000 0.934 4 K CB -0.201 32.298 32.500 -0.001 0.000 0.718 4 K HN 0.373 nan 8.250 nan 0.000 0.443 5 E N 0.678 120.877 120.200 -0.002 0.000 2.106 5 E HA -0.136 4.213 4.350 -0.001 0.000 0.192 5 E C 2.301 178.896 176.600 -0.008 0.000 0.984 5 E CA 1.476 57.875 56.400 -0.002 0.000 0.806 5 E CB -0.406 29.293 29.700 -0.002 0.000 0.750 5 E HN 0.344 nan 8.360 nan 0.000 0.458 6 V N -0.886 119.020 119.914 -0.013 0.000 2.515 6 V HA -0.168 3.951 4.120 -0.001 0.000 0.250 6 V C 2.238 178.309 176.094 -0.037 0.000 1.058 6 V CA 1.084 63.367 62.300 -0.029 0.000 1.064 6 V CB -0.583 31.224 31.823 -0.027 0.000 0.675 6 V HN 0.027 nan 8.190 nan 0.000 0.461 7 L N 0.719 121.932 121.223 -0.018 0.000 2.056 7 L HA -0.020 4.319 4.340 -0.001 0.000 0.207 7 L C 2.697 179.576 176.870 0.015 0.000 1.078 7 L CA 2.002 56.840 54.840 -0.004 0.000 0.749 7 L CB -1.020 41.044 42.059 0.008 0.000 0.901 7 L HN 0.417 nan 8.230 nan 0.000 0.433 8 E N -0.830 119.378 120.200 0.013 0.000 2.031 8 E HA -0.244 4.106 4.350 -0.001 0.000 0.193 8 E C 2.237 178.854 176.600 0.028 0.000 0.994 8 E CA 1.257 57.670 56.400 0.023 0.000 0.800 8 E CB -0.273 29.436 29.700 0.015 0.000 0.752 8 E HN 0.506 nan 8.360 nan 0.000 0.447 9 A N 1.424 124.251 122.820 0.011 0.000 1.908 9 A HA -0.244 4.075 4.320 -0.001 0.000 0.218 9 A C 2.108 179.703 177.584 0.018 0.000 1.181 9 A CA 1.811 53.852 52.037 0.007 0.000 0.627 9 A CB -0.523 18.465 19.000 -0.020 0.000 0.818 9 A HN 0.096 nan 8.150 nan 0.000 0.445 10 R N -0.283 120.216 120.500 -0.002 0.000 2.081 10 R HA -0.180 4.159 4.340 -0.001 0.000 0.235 10 R C 2.212 178.639 176.300 0.212 0.000 1.131 10 R CA 1.867 57.985 56.100 0.031 0.000 0.960 10 R CB -0.275 29.987 30.300 -0.062 0.000 0.856 10 R HN 0.728 nan 8.270 nan 0.000 0.436 11 E N -0.434 119.865 120.200 0.166 0.000 2.106 11 E HA -0.157 4.192 4.350 -0.001 0.000 0.192 11 E C 1.741 178.438 176.600 0.162 0.000 0.984 11 E CA 1.006 57.522 56.400 0.193 0.000 0.806 11 E CB -0.081 29.689 29.700 0.116 0.000 0.750 11 E HN 0.467 nan 8.360 nan 0.000 0.458 12 A N 0.530 123.416 122.820 0.109 0.000 1.877 12 A HA -0.212 4.107 4.320 -0.001 0.000 0.216 12 A C 2.072 179.700 177.584 0.074 0.000 1.186 12 A CA 1.545 53.629 52.037 0.078 0.000 0.620 12 A CB -1.050 17.985 19.000 0.059 0.000 0.822 12 A HN 0.588 nan 8.150 nan 0.000 0.443 13 Y N -0.385 119.870 120.300 -0.075 0.000 2.097 13 Y HA -0.254 4.296 4.550 -0.002 0.000 0.282 13 Y C 1.936 177.729 175.900 -0.179 0.000 1.152 13 Y CA 2.149 60.134 58.100 -0.191 0.000 1.136 13 Y CB -0.580 37.660 38.460 -0.367 0.000 0.975 13 Y HN 0.263 nan 8.280 nan 0.000 0.498 14 F N 0.446 120.419 119.950 0.039 0.000 2.234 14 F HA -0.069 4.456 4.527 -0.002 0.000 0.299 14 F C 2.306 178.076 175.800 -0.050 0.000 1.087 14 F CA 1.444 59.420 58.000 -0.040 0.000 1.340 14 F CB -0.565 38.516 39.000 0.136 0.000 1.031 14 F HN -0.034 nan 8.300 nan 0.000 0.500 15 K N 0.139 120.623 120.400 0.140 0.000 2.057 15 K HA -0.150 4.169 4.320 -0.001 0.000 0.206 15 K C 2.384 178.993 176.600 0.014 0.000 1.050 15 K CA 1.639 57.971 56.287 0.076 0.000 0.935 15 K CB -0.396 32.143 32.500 0.065 0.000 0.715 15 K HN 0.303 nan 8.250 nan 0.000 0.439 16 S N 1.306 116.985 115.700 -0.035 0.000 2.382 16 S HA -0.130 4.339 4.470 -0.001 0.000 0.228 16 S C 2.032 176.573 174.600 -0.098 0.000 1.027 16 S CA 0.933 59.093 58.200 -0.066 0.000 0.991 16 S CB -0.535 62.618 63.200 -0.079 0.000 0.823 16 S HN 0.203 nan 8.310 nan 0.000 0.469 17 L N 1.229 122.352 121.223 -0.167 0.000 2.093 17 L HA 0.046 4.385 4.340 -0.001 0.000 0.208 17 L C 2.991 179.841 176.870 -0.034 0.000 1.085 17 L CA 1.150 55.903 54.840 -0.145 0.000 0.755 17 L CB -1.065 40.879 42.059 -0.192 0.000 0.904 17 L HN 0.556 nan 8.230 nan 0.000 0.435 18 G N -0.605 108.203 108.800 0.013 0.000 2.408 18 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.217 18 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.217 18 G C 1.563 176.475 174.900 0.019 0.000 1.150 18 G CA 0.661 45.783 45.100 0.037 0.000 0.776 18 G HN 0.473 nan 8.290 nan 0.000 0.542 19 G N 0.481 109.286 108.800 0.009 0.000 2.404 19 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.215 19 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.215 19 G C 2.089 176.993 174.900 0.007 0.000 1.174 19 G CA 1.579 46.684 45.100 0.008 0.000 0.780 19 G HN 0.492 nan 8.290 nan 0.000 0.537 20 S N -0.052 115.645 115.700 -0.006 0.000 2.359 20 S HA -0.205 4.264 4.470 -0.001 0.000 0.224 20 S C 2.410 177.017 174.600 0.011 0.000 1.035 20 S CA 2.109 60.309 58.200 -0.001 0.000 1.018 20 S CB -0.303 62.882 63.200 -0.026 0.000 0.876 20 S HN 0.235 nan 8.310 nan 0.000 0.448 21 M N 1.591 121.192 119.600 0.001 0.000 2.159 21 M HA 0.016 4.495 4.480 -0.001 0.000 0.263 21 M C 1.996 178.308 176.300 0.019 0.000 1.063 21 M CA 1.604 56.906 55.300 0.003 0.000 1.110 21 M CB -0.458 32.142 32.600 -0.000 0.000 1.374 21 M HN 0.151 nan 8.290 nan 0.000 0.411 22 K N -0.268 120.146 120.400 0.023 0.000 2.025 22 K HA -0.043 4.276 4.320 -0.001 0.000 0.207 22 K C 1.874 178.498 176.600 0.040 0.000 1.049 22 K CA 1.525 57.830 56.287 0.029 0.000 0.933 22 K CB -0.487 32.028 32.500 0.024 0.000 0.714 22 K HN 0.394 nan 8.250 nan 0.000 0.438 23 A N 1.455 124.299 122.820 0.040 0.000 1.883 23 A HA -0.186 4.133 4.320 -0.001 0.000 0.217 23 A C 2.272 179.909 177.584 0.087 0.000 1.186 23 A CA 1.997 54.063 52.037 0.049 0.000 0.624 23 A CB -0.492 18.531 19.000 0.039 0.000 0.822 23 A HN 0.358 nan 8.150 nan 0.000 0.444 24 M N -0.949 118.718 119.600 0.112 0.000 2.229 24 M HA -0.110 4.369 4.480 -0.001 0.000 0.264 24 M C 2.117 178.538 176.300 0.202 0.000 1.063 24 M CA 1.726 57.152 55.300 0.211 0.000 1.114 24 M CB -0.628 32.071 32.600 0.166 0.000 1.387 24 M HN 0.441 nan 8.290 nan 0.000 0.420 25 T N 0.298 114.916 114.554 0.105 0.000 2.777 25 T HA -0.073 4.276 4.350 -0.001 0.000 0.266 25 T C 1.835 176.601 174.700 0.110 0.000 1.040 25 T CA 1.566 63.718 62.100 0.087 0.000 1.141 25 T CB -0.621 68.274 68.868 0.045 0.000 0.868 25 T HN 0.626 nan 8.240 nan 0.000 0.444 26 G N 1.046 109.902 108.800 0.092 0.000 2.418 26 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.217 26 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.217 26 G C 1.686 176.644 174.900 0.096 0.000 1.158 26 G CA 0.846 45.992 45.100 0.076 0.000 0.771 26 G HN 0.436 nan 8.290 nan 0.000 0.545 27 V N 1.544 121.537 119.914 0.131 0.000 2.343 27 V HA -0.117 4.002 4.120 -0.001 0.000 0.247 27 V C 3.319 179.561 176.094 0.245 0.000 1.051 27 V CA 1.900 64.272 62.300 0.121 0.000 1.036 27 V CB -0.851 31.025 31.823 0.088 0.000 0.654 27 V HN 0.469 nan 8.190 nan 0.000 0.451 28 A N 1.223 124.280 122.820 0.396 0.000 1.940 28 A HA -0.241 4.079 4.320 -0.001 0.000 0.219 28 A C 2.127 179.860 177.584 0.248 0.000 1.176 28 A CA 2.023 54.318 52.037 0.429 0.000 0.631 28 A CB -0.443 18.756 19.000 0.332 0.000 0.814 28 A HN 0.750 nan 8.150 nan 0.000 0.446 29 K N -1.126 119.372 120.400 0.163 0.000 2.505 29 K HA 0.462 4.781 4.320 -0.001 0.000 0.192 29 K C 0.207 176.865 176.600 0.098 0.000 1.025 29 K CA 0.712 57.065 56.287 0.109 0.000 1.086 29 K CB -0.023 32.522 32.500 0.074 0.000 0.840 29 K HN 0.394 nan 8.250 nan 0.000 0.514 30 A N 1.324 124.215 122.820 0.118 0.000 3.306 30 A HA 0.217 4.537 4.320 -0.001 0.000 0.236 30 A C -1.246 176.388 177.584 0.083 0.000 1.182 30 A CA -0.773 51.313 52.037 0.082 0.000 1.024 30 A CB -0.483 18.540 19.000 0.039 0.000 1.384 30 A HN 0.336 nan 8.150 nan 0.000 0.751 31 F N 1.385 121.323 119.950 -0.020 0.000 2.578 31 F HA 0.423 4.949 4.527 -0.001 0.000 0.376 31 F C 0.259 176.005 175.800 -0.091 0.000 1.085 31 F CA 1.015 58.969 58.000 -0.076 0.000 1.260 31 F CB 0.505 39.464 39.000 -0.067 0.000 1.095 31 F HN 0.511 nan 8.300 nan 0.000 0.573 32 D N 4.346 124.183 120.400 -0.937 0.000 2.855 32 D HA 0.462 5.101 4.640 -0.001 0.000 0.241 32 D C 0.318 175.997 176.300 -1.035 0.000 1.277 32 D CA -0.099 53.486 54.000 -0.693 0.000 0.918 32 D CB 1.767 42.351 40.800 -0.360 0.000 1.462 32 D HN 0.619 nan 8.370 nan 0.000 0.559 33 A N 3.298 125.664 122.820 -0.757 0.000 1.948 33 A HA -0.208 4.111 4.320 -0.001 0.000 0.220 33 A C 1.733 179.109 177.584 -0.347 0.000 1.177 33 A CA 1.608 53.343 52.037 -0.503 0.000 0.636 33 A CB -0.400 18.515 19.000 -0.142 0.000 0.815 33 A HN 0.661 nan 8.150 nan 0.000 0.449 34 E N -0.242 119.793 120.200 -0.275 0.000 2.072 34 E HA 0.059 4.408 4.350 -0.001 0.000 0.190 34 E C 2.281 178.765 176.600 -0.194 0.000 0.982 34 E CA 1.289 57.578 56.400 -0.184 0.000 0.803 34 E CB -0.458 29.163 29.700 -0.133 0.000 0.755 34 E HN 0.572 nan 8.360 nan 0.000 0.453 35 A N 0.870 123.538 122.820 -0.254 0.000 1.898 35 A HA -0.011 4.309 4.320 -0.001 0.000 0.216 35 A C 2.354 179.798 177.584 -0.234 0.000 1.181 35 A CA 1.668 53.578 52.037 -0.212 0.000 0.620 35 A CB -0.821 18.051 19.000 -0.213 0.000 0.819 35 A HN 0.272 nan 8.150 nan 0.000 0.442 36 A N -0.205 122.366 122.820 -0.415 0.000 1.908 36 A HA -0.194 4.125 4.320 -0.001 0.000 0.218 36 A C 2.123 179.610 177.584 -0.160 0.000 1.181 36 A CA 1.942 53.727 52.037 -0.421 0.000 0.627 36 A CB -0.435 18.104 19.000 -0.770 0.000 0.818 36 A HN 0.520 nan 8.150 nan 0.000 0.445 37 K N -0.856 119.456 120.400 -0.145 0.000 2.148 37 K HA -0.035 4.284 4.320 -0.001 0.000 0.204 37 K C 1.845 178.427 176.600 -0.029 0.000 1.050 37 K CA 1.169 57.424 56.287 -0.054 0.000 0.942 37 K CB -0.242 32.226 32.500 -0.054 0.000 0.724 37 K HN 0.317 nan 8.250 nan 0.000 0.446 38 V N 1.244 121.129 119.914 -0.048 0.000 2.548 38 V HA -0.154 3.965 4.120 -0.001 0.000 0.249 38 V C 1.720 177.812 176.094 -0.003 0.000 1.055 38 V CA 1.669 63.953 62.300 -0.026 0.000 1.065 38 V CB -0.068 31.733 31.823 -0.036 0.000 0.681 38 V HN 0.241 nan 8.190 nan 0.000 0.462 39 E N 0.623 120.827 120.200 0.007 0.000 2.107 39 E HA -0.039 4.310 4.350 -0.001 0.000 0.191 39 E C 2.287 178.929 176.600 0.069 0.000 0.982 39 E CA 1.396 57.824 56.400 0.047 0.000 0.809 39 E CB -0.617 29.136 29.700 0.088 0.000 0.756 39 E HN 0.665 nan 8.360 nan 0.000 0.459 40 A N 1.469 124.342 122.820 0.089 0.000 1.930 40 A HA -0.055 4.264 4.320 -0.001 0.000 0.217 40 A C 2.397 180.012 177.584 0.051 0.000 1.175 40 A CA 1.882 53.977 52.037 0.096 0.000 0.627 40 A CB -0.496 18.577 19.000 0.122 0.000 0.815 40 A HN 0.251 nan 8.150 nan 0.000 0.443 41 A N 0.017 122.857 122.820 0.033 0.000 1.902 41 A HA -0.163 4.156 4.320 -0.001 0.000 0.217 41 A C 2.108 179.701 177.584 0.016 0.000 1.181 41 A CA 1.816 53.866 52.037 0.021 0.000 0.623 41 A CB -0.429 18.578 19.000 0.011 0.000 0.818 41 A HN 0.546 nan 8.150 nan 0.000 0.443 42 K N -0.892 119.517 120.400 0.014 0.000 2.026 42 K HA -0.119 4.200 4.320 -0.001 0.000 0.208 42 K C 1.922 178.522 176.600 0.000 0.000 1.048 42 K CA 1.386 57.677 56.287 0.007 0.000 0.929 42 K CB -0.405 32.098 32.500 0.006 0.000 0.713 42 K HN 0.367 nan 8.250 nan 0.000 0.439 43 L N 2.013 123.238 121.223 0.004 0.000 2.042 43 L HA -0.194 4.145 4.340 -0.001 0.000 0.210 43 L C 2.206 179.065 176.870 -0.017 0.000 1.076 43 L CA 1.801 56.631 54.840 -0.016 0.000 0.749 43 L CB -0.447 41.609 42.059 -0.005 0.000 0.893 43 L HN 0.199 nan 8.230 nan 0.000 0.432 44 E N -0.689 119.514 120.200 0.004 0.000 2.085 44 E HA -0.268 4.081 4.350 -0.001 0.000 0.194 44 E C 2.099 178.708 176.600 0.015 0.000 0.994 44 E CA 1.492 57.899 56.400 0.011 0.000 0.801 44 E CB 0.021 29.734 29.700 0.021 0.000 0.743 44 E HN 0.520 nan 8.360 nan 0.000 0.453 45 K N 0.116 120.525 120.400 0.014 0.000 2.025 45 K HA -0.120 4.199 4.320 -0.001 0.000 0.207 45 K C 2.281 178.899 176.600 0.031 0.000 1.049 45 K CA 1.314 57.614 56.287 0.021 0.000 0.933 45 K CB -0.187 32.323 32.500 0.017 0.000 0.714 45 K HN 0.242 nan 8.250 nan 0.000 0.438 46 I N 1.605 122.183 120.570 0.014 0.000 2.127 46 I HA -0.303 3.866 4.170 -0.001 0.000 0.241 46 I C 2.177 178.350 176.117 0.094 0.000 1.075 46 I CA 1.412 62.728 61.300 0.026 0.000 1.334 46 I CB -0.457 37.494 38.000 -0.081 0.000 1.040 46 I HN 0.111 nan 8.210 nan 0.000 0.405 47 L N 0.723 121.948 121.223 0.004 0.000 2.549 47 L HA -0.112 4.227 4.340 -0.001 0.000 0.230 47 L C 2.449 179.384 176.870 0.108 0.000 1.162 47 L CA 0.477 55.285 54.840 -0.053 0.000 0.834 47 L CB -0.631 41.290 42.059 -0.229 0.000 0.947 47 L HN 0.255 nan 8.230 nan 0.000 0.452 48 A N -0.956 121.923 122.820 0.098 0.000 2.208 48 A HA 0.041 4.360 4.320 -0.001 0.000 0.209 48 A C 1.075 178.712 177.584 0.089 0.000 1.161 48 A CA 0.290 52.385 52.037 0.097 0.000 0.782 48 A CB -0.417 18.619 19.000 0.060 0.000 0.816 48 A HN 0.254 nan 8.150 nan 0.000 0.477 49 T N 1.205 115.820 114.554 0.102 0.000 2.832 49 T HA 0.287 4.637 4.350 -0.001 0.000 0.296 49 T C -0.537 174.142 174.700 -0.035 0.000 0.968 49 T CA -0.109 62.002 62.100 0.017 0.000 1.107 49 T CB 1.082 69.940 68.868 -0.017 0.000 0.916 49 T HN 0.319 nan 8.240 nan 0.000 0.517 50 D N 2.352 122.715 120.400 -0.061 0.000 2.313 50 D HA 0.208 4.847 4.640 -0.001 0.000 0.239 50 D C 1.195 177.425 176.300 -0.117 0.000 1.142 50 D CA -0.709 53.255 54.000 -0.060 0.000 0.847 50 D CB 0.857 41.638 40.800 -0.033 0.000 1.082 50 D HN 0.277 nan 8.370 nan 0.000 0.480 51 V N 2.382 122.221 119.914 -0.124 0.000 3.406 51 V HA 0.149 4.268 4.120 -0.001 0.000 0.263 51 V C 2.015 178.186 176.094 0.128 0.000 1.172 51 V CA 0.920 63.167 62.300 -0.089 0.000 1.140 51 V CB -0.602 31.183 31.823 -0.064 0.000 0.784 51 V HN 0.504 nan 8.190 nan 0.000 0.467 52 A N 1.692 124.562 122.820 0.084 0.000 1.884 52 A HA -0.132 4.188 4.320 -0.001 0.000 0.219 52 A C 0.741 178.406 177.584 0.135 0.000 1.197 52 A CA 2.530 54.636 52.037 0.115 0.000 0.637 52 A CB -2.109 16.920 19.000 0.049 0.000 0.827 52 A HN 0.620 nan 8.150 nan 0.000 0.450 53 P HA -0.074 nan 4.420 nan 0.000 0.223 53 P C 1.024 178.353 177.300 0.049 0.000 1.144 53 P CA 0.719 63.851 63.100 0.054 0.000 0.783 53 P CB -0.109 31.599 31.700 0.014 0.000 0.771 54 L N -3.179 118.067 121.223 0.038 0.000 2.492 54 L HA 0.045 4.384 4.340 -0.001 0.000 0.223 54 L C 0.543 177.270 176.870 -0.239 0.000 1.132 54 L CA 0.548 55.323 54.840 -0.109 0.000 0.850 54 L CB -0.355 41.575 42.059 -0.215 0.000 0.966 54 L HN -0.082 nan 8.230 nan 0.000 0.454 55 F N 0.668 120.691 119.950 0.121 0.000 2.627 55 F HA 0.324 4.851 4.527 -0.000 0.000 0.329 55 F C -2.019 174.026 175.800 0.409 0.000 1.378 55 F CA -2.238 55.889 58.000 0.212 0.000 1.134 55 F CB 0.217 39.138 39.000 -0.131 0.000 1.229 55 F HN -0.119 nan 8.300 nan 0.000 0.537 56 P HA 0.227 nan 4.420 nan 0.000 0.274 56 P C -0.136 177.335 177.300 0.285 0.000 1.237 56 P CA -0.205 63.088 63.100 0.321 0.000 0.793 56 P CB 1.201 32.982 31.700 0.135 0.000 0.977 57 A N 1.027 123.896 122.820 0.082 0.000 2.483 57 A HA 0.423 4.743 4.320 -0.001 0.000 0.238 57 A C 1.398 178.748 177.584 -0.390 0.000 1.070 57 A CA 0.747 52.537 52.037 -0.411 0.000 0.770 57 A CB -1.423 17.442 19.000 -0.226 0.000 1.008 57 A HN 0.929 nan 8.150 nan 0.000 0.497 58 G N 0.518 108.963 108.800 -0.592 0.000 2.141 58 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.231 58 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.231 58 G C 0.509 175.230 174.900 -0.299 0.000 0.984 58 G CA 1.155 46.039 45.100 -0.361 0.000 0.660 58 G HN 2.140 nan 8.290 nan 0.000 0.525 59 T N -1.438 112.880 114.554 -0.393 0.000 3.252 59 T HA 0.616 4.966 4.350 -0.001 0.000 0.286 59 T C 1.015 175.672 174.700 -0.072 0.000 1.013 59 T CA 0.908 62.916 62.100 -0.152 0.000 0.914 59 T CB 0.399 69.272 68.868 0.008 0.000 1.131 59 T HN 1.385 nan 8.240 nan 0.000 0.529 60 S N 1.186 116.750 115.700 -0.227 0.000 2.661 60 S HA 0.358 4.827 4.470 -0.001 0.000 0.265 60 S C 1.699 176.324 174.600 0.040 0.000 1.225 60 S CA 0.024 58.238 58.200 0.024 0.000 0.986 60 S CB 1.097 64.291 63.200 -0.009 0.000 1.008 60 S HN 0.418 nan 8.310 nan 0.000 0.565 61 S N -0.223 115.531 115.700 0.091 0.000 2.447 61 S HA -0.090 4.379 4.470 -0.001 0.000 0.233 61 S C 1.517 176.132 174.600 0.024 0.000 1.006 61 S CA 1.231 59.466 58.200 0.057 0.000 0.957 61 S CB -1.298 61.943 63.200 0.069 0.000 0.773 61 S HN 0.780 nan 8.310 nan 0.000 0.507 62 T N 2.218 116.779 114.554 0.012 0.000 2.896 62 T HA -0.008 4.342 4.350 -0.001 0.000 0.263 62 T C 1.277 175.959 174.700 -0.030 0.000 1.050 62 T CA 1.220 63.315 62.100 -0.007 0.000 1.140 62 T CB -0.321 68.541 68.868 -0.010 0.000 0.877 62 T HN 0.469 nan 8.240 nan 0.000 0.457 63 D N 1.011 121.378 120.400 -0.056 0.000 2.162 63 D HA 0.068 4.707 4.640 -0.001 0.000 0.203 63 D C 0.510 176.784 176.300 -0.044 0.000 0.967 63 D CA 0.815 54.773 54.000 -0.070 0.000 0.840 63 D CB 0.234 40.962 40.800 -0.121 0.000 0.972 63 D HN 0.332 nan 8.370 nan 0.000 0.482 64 L N 2.046 123.253 121.223 -0.028 0.000 2.529 64 L HA 0.268 4.608 4.340 -0.001 0.000 0.246 64 L C -2.520 174.351 176.870 0.002 0.000 1.394 64 L CA -1.582 53.250 54.840 -0.013 0.000 0.906 64 L CB 1.869 43.921 42.059 -0.011 0.000 1.170 64 L HN -0.261 nan 8.230 nan 0.000 0.501 65 P HA 0.010 nan 4.420 nan 0.000 0.262 65 P C 1.068 178.374 177.300 0.010 0.000 1.182 65 P CA 1.348 64.452 63.100 0.008 0.000 0.761 65 P CB 1.272 32.975 31.700 0.004 0.000 0.795 66 G N 3.464 112.272 108.800 0.014 0.000 2.347 66 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.247 66 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.247 66 G C 1.034 175.944 174.900 0.017 0.000 1.037 66 G CA 0.303 45.411 45.100 0.014 0.000 0.622 66 G HN 0.542 nan 8.290 nan 0.000 0.521 67 Q N -0.105 119.705 119.800 0.018 0.000 2.389 67 Q HA 0.273 4.612 4.340 -0.001 0.000 0.204 67 Q C 1.097 177.116 176.000 0.032 0.000 0.944 67 Q CA 1.320 57.135 55.803 0.020 0.000 0.908 67 Q CB 0.479 29.226 28.738 0.014 0.000 1.002 67 Q HN 0.508 nan 8.270 nan 0.000 0.493 68 T N -1.440 113.138 114.554 0.040 0.000 2.802 68 T HA 0.188 4.537 4.350 -0.001 0.000 0.311 68 T C -0.997 173.741 174.700 0.064 0.000 1.405 68 T CA -0.599 61.537 62.100 0.060 0.000 1.016 68 T CB 1.684 70.600 68.868 0.080 0.000 1.352 68 T HN 0.018 nan 8.240 nan 0.000 0.498 69 E N 0.631 120.874 120.200 0.072 0.000 2.583 69 E HA 0.367 4.716 4.350 -0.001 0.000 0.213 69 E C 0.252 176.920 176.600 0.112 0.000 0.989 69 E CA -0.369 56.068 56.400 0.061 0.000 0.991 69 E CB 0.886 30.590 29.700 0.007 0.000 1.040 69 E HN 0.666 nan 8.360 nan 0.000 0.481 70 A N 2.215 125.145 122.820 0.184 0.000 2.444 70 A HA 0.102 4.422 4.320 -0.001 0.000 0.273 70 A C 0.133 177.902 177.584 0.308 0.000 1.136 70 A CA 0.085 52.299 52.037 0.295 0.000 0.799 70 A CB 0.023 19.296 19.000 0.455 0.000 1.081 70 A HN 0.012 nan 8.150 nan 0.000 0.509 71 K N 2.028 122.586 120.400 0.264 0.000 2.295 71 K HA 0.312 4.632 4.320 -0.001 0.000 0.270 71 K C 1.325 178.142 176.600 0.361 0.000 1.011 71 K CA 0.315 56.754 56.287 0.253 0.000 0.953 71 K CB 1.016 33.641 32.500 0.207 0.000 0.956 71 K HN 0.738 nan 8.250 nan 0.000 0.477 72 A N 2.424 125.420 122.820 0.292 0.000 2.070 72 A HA -0.171 4.148 4.320 -0.001 0.000 0.220 72 A C 2.069 179.858 177.584 0.341 0.000 1.159 72 A CA 1.941 54.173 52.037 0.326 0.000 0.656 72 A CB -0.562 18.521 19.000 0.139 0.000 0.800 72 A HN 0.835 nan 8.150 nan 0.000 0.453 73 A N 0.104 123.077 122.820 0.256 0.000 2.076 73 A HA -0.106 4.213 4.320 -0.001 0.000 0.220 73 A C 1.993 179.692 177.584 0.192 0.000 1.160 73 A CA 1.399 53.579 52.037 0.238 0.000 0.653 73 A CB -0.625 18.523 19.000 0.246 0.000 0.801 73 A HN 0.553 nan 8.150 nan 0.000 0.455 74 I N -1.565 119.007 120.570 0.003 0.000 2.163 74 I HA -0.290 3.879 4.170 -0.001 0.000 0.243 74 I C 2.115 177.885 176.117 -0.579 0.000 1.085 74 I CA 1.162 62.031 61.300 -0.720 0.000 1.347 74 I CB -0.380 36.732 38.000 -1.480 0.000 1.044 74 I HN 0.549 nan 8.210 nan 0.000 0.408 75 W N 0.512 121.680 121.300 -0.220 0.000 2.848 75 W HA 0.073 4.733 4.660 -0.001 0.000 0.241 75 W C 1.854 178.328 176.519 -0.075 0.000 1.289 75 W CA 0.638 57.899 57.345 -0.141 0.000 1.396 75 W CB -0.259 29.150 29.460 -0.085 0.000 1.138 75 W HN 0.198 nan 8.180 nan 0.000 0.677 76 A N -0.596 122.291 122.820 0.111 0.000 2.469 76 A HA 0.144 4.463 4.320 -0.001 0.000 0.245 76 A C 0.846 178.463 177.584 0.055 0.000 1.221 76 A CA 0.011 52.102 52.037 0.089 0.000 0.946 76 A CB -0.157 18.905 19.000 0.104 0.000 1.049 76 A HN 0.091 nan 8.150 nan 0.000 0.529 77 N N -0.112 118.593 118.700 0.008 0.000 2.536 77 N HA 0.130 4.869 4.740 -0.001 0.000 0.286 77 N C 0.538 176.006 175.510 -0.070 0.000 1.577 77 N CA -0.225 52.840 53.050 0.025 0.000 0.883 77 N CB 0.576 39.164 38.487 0.169 0.000 1.390 77 N HN 0.149 nan 8.380 nan 0.000 0.491 78 M N 0.446 119.979 119.600 -0.112 0.000 2.144 78 M HA -0.143 4.336 4.480 -0.001 0.000 0.260 78 M C 0.913 177.185 176.300 -0.046 0.000 1.067 78 M CA 1.714 56.934 55.300 -0.134 0.000 1.095 78 M CB -0.578 31.953 32.600 -0.116 0.000 1.365 78 M HN 0.101 nan 8.290 nan 0.000 0.406 79 D N -0.048 120.340 120.400 -0.020 0.000 2.144 79 D HA -0.147 4.492 4.640 -0.001 0.000 0.200 79 D C 1.668 177.969 176.300 0.000 0.000 0.978 79 D CA 1.269 55.264 54.000 -0.009 0.000 0.833 79 D CB -0.295 40.505 40.800 0.000 0.000 0.961 79 D HN 0.403 nan 8.370 nan 0.000 0.470 80 D N -0.969 119.450 120.400 0.031 0.000 2.123 80 D HA -0.143 4.496 4.640 -0.001 0.000 0.200 80 D C 1.755 178.086 176.300 0.052 0.000 0.976 80 D CA 0.472 54.514 54.000 0.071 0.000 0.831 80 D CB -0.160 40.738 40.800 0.163 0.000 0.974 80 D HN 0.070 nan 8.370 nan 0.000 0.469 81 F N 0.683 120.497 119.950 -0.227 0.000 2.134 81 F HA 0.011 4.537 4.527 -0.002 0.000 0.299 81 F C 2.193 177.842 175.800 -0.251 0.000 1.097 81 F CA 2.001 59.751 58.000 -0.417 0.000 1.264 81 F CB -0.607 37.936 39.000 -0.761 0.000 1.001 81 F HN 0.041 nan 8.300 nan 0.000 0.479 82 G N -0.562 108.170 108.800 -0.113 0.000 2.402 82 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.216 82 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.216 82 G C 1.803 176.616 174.900 -0.145 0.000 1.162 82 G CA 0.698 45.711 45.100 -0.145 0.000 0.777 82 G HN 0.583 nan 8.290 nan 0.000 0.539 83 A N 0.502 123.265 122.820 -0.094 0.000 1.969 83 A HA 0.070 4.389 4.320 -0.001 0.000 0.218 83 A C 2.271 179.808 177.584 -0.079 0.000 1.169 83 A CA 1.905 53.901 52.037 -0.068 0.000 0.635 83 A CB -0.271 18.709 19.000 -0.032 0.000 0.810 83 A HN 0.368 nan 8.150 nan 0.000 0.445 84 K N -0.768 119.567 120.400 -0.109 0.000 2.103 84 K HA -0.022 4.297 4.320 -0.001 0.000 0.204 84 K C 2.057 178.574 176.600 -0.138 0.000 1.052 84 K CA 0.929 57.151 56.287 -0.109 0.000 0.945 84 K CB -0.320 32.127 32.500 -0.089 0.000 0.722 84 K HN 0.449 nan 8.250 nan 0.000 0.443 85 G N 1.314 109.981 108.800 -0.221 0.000 2.408 85 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.217 85 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.217 85 G C 1.477 176.404 174.900 0.045 0.000 1.150 85 G CA 0.850 45.882 45.100 -0.113 0.000 0.776 85 G HN 0.142 nan 8.290 nan 0.000 0.542 86 K N 1.328 121.694 120.400 -0.056 0.000 2.097 86 K HA 0.150 4.469 4.320 -0.001 0.000 0.206 86 K C 2.553 179.166 176.600 0.022 0.000 1.049 86 K CA 1.584 57.839 56.287 -0.053 0.000 0.933 86 K CB -0.608 31.841 32.500 -0.085 0.000 0.717 86 K HN 0.156 nan 8.250 nan 0.000 0.442 87 A N 0.763 123.583 122.820 -0.000 0.000 1.930 87 A HA -0.120 4.199 4.320 -0.001 0.000 0.217 87 A C 2.273 179.867 177.584 0.017 0.000 1.175 87 A CA 1.695 53.732 52.037 -0.000 0.000 0.627 87 A CB -0.568 18.419 19.000 -0.022 0.000 0.815 87 A HN 0.525 nan 8.150 nan 0.000 0.443 88 M N -1.232 118.387 119.600 0.032 0.000 2.086 88 M HA -0.178 4.301 4.480 -0.001 0.000 0.261 88 M C 2.133 178.451 176.300 0.030 0.000 1.067 88 M CA 1.765 57.074 55.300 0.015 0.000 1.116 88 M CB -0.493 32.114 32.600 0.012 0.000 1.348 88 M HN 0.596 nan 8.290 nan 0.000 0.407 89 H N 0.024 119.082 119.070 -0.019 0.000 2.319 89 H HA -0.162 4.394 4.556 -0.000 0.000 0.299 89 H C 1.584 176.905 175.328 -0.013 0.000 1.092 89 H CA 1.831 57.874 56.048 -0.008 0.000 1.302 89 H CB -0.208 29.550 29.762 -0.006 0.000 1.373 89 H HN 0.473 nan 8.280 nan 0.000 0.497 90 D N 0.558 121.024 120.400 0.110 0.000 2.117 90 D HA -0.090 4.549 4.640 -0.001 0.000 0.197 90 D C 2.295 178.605 176.300 0.016 0.000 0.987 90 D CA 1.092 55.121 54.000 0.048 0.000 0.829 90 D CB -0.401 40.414 40.800 0.025 0.000 0.961 90 D HN 0.327 nan 8.370 nan 0.000 0.460 91 A N 0.705 123.525 122.820 -0.000 0.000 1.933 91 A HA -0.007 4.312 4.320 -0.001 0.000 0.218 91 A C 2.371 179.932 177.584 -0.038 0.000 1.175 91 A CA 1.977 53.997 52.037 -0.028 0.000 0.628 91 A CB -1.039 17.935 19.000 -0.043 0.000 0.814 91 A HN 0.303 nan 8.150 nan 0.000 0.444 92 G N -0.532 108.246 108.800 -0.037 0.000 2.422 92 G HA2 0.024 3.984 3.960 -0.001 0.000 0.218 92 G HA3 0.024 3.984 3.960 -0.001 0.000 0.218 92 G C 1.476 176.366 174.900 -0.017 0.000 1.146 92 G CA 1.205 46.276 45.100 -0.048 0.000 0.769 92 G HN 0.686 nan 8.290 nan 0.000 0.547 93 G N 0.962 109.764 108.800 0.003 0.000 2.408 93 G HA2 0.082 4.041 3.960 -0.001 0.000 0.217 93 G HA3 0.082 4.041 3.960 -0.001 0.000 0.217 93 G C 1.996 176.906 174.900 0.018 0.000 1.150 93 G CA 1.408 46.519 45.100 0.020 0.000 0.776 93 G HN 0.608 nan 8.290 nan 0.000 0.542 94 A N 0.148 122.970 122.820 0.003 0.000 1.930 94 A HA 0.125 4.444 4.320 -0.001 0.000 0.217 94 A C 2.585 180.172 177.584 0.006 0.000 1.175 94 A CA 1.665 53.701 52.037 -0.000 0.000 0.627 94 A CB -0.521 18.468 19.000 -0.020 0.000 0.815 94 A HN 0.230 nan 8.150 nan 0.000 0.443 95 V N 0.302 120.204 119.914 -0.020 0.000 2.295 95 V HA -0.264 3.855 4.120 -0.001 0.000 0.246 95 V C 2.424 178.598 176.094 0.132 0.000 1.049 95 V CA 2.034 64.318 62.300 -0.027 0.000 1.024 95 V CB -0.663 31.087 31.823 -0.123 0.000 0.648 95 V HN 0.572 nan 8.190 nan 0.000 0.447 96 I N 0.408 121.036 120.570 0.097 0.000 2.226 96 I HA -0.244 3.925 4.170 -0.001 0.000 0.245 96 I C 2.672 178.857 176.117 0.114 0.000 1.100 96 I CA 1.511 62.880 61.300 0.114 0.000 1.374 96 I CB -0.603 37.437 38.000 0.066 0.000 1.057 96 I HN 0.299 nan 8.210 nan 0.000 0.413 97 A N 0.756 123.627 122.820 0.085 0.000 1.902 97 A HA -0.157 4.162 4.320 -0.001 0.000 0.217 97 A C 2.531 180.174 177.584 0.098 0.000 1.181 97 A CA 1.864 53.944 52.037 0.073 0.000 0.623 97 A CB -0.779 18.250 19.000 0.048 0.000 0.818 97 A HN 0.438 nan 8.150 nan 0.000 0.443 98 A N -0.318 122.582 122.820 0.134 0.000 1.930 98 A HA 0.224 4.543 4.320 -0.001 0.000 0.217 98 A C 2.456 180.185 177.584 0.242 0.000 1.175 98 A CA 1.875 54.014 52.037 0.170 0.000 0.627 98 A CB -0.851 18.265 19.000 0.193 0.000 0.815 98 A HN 0.975 nan 8.150 nan 0.000 0.443 99 A N 0.431 123.436 122.820 0.308 0.000 1.873 99 A HA -0.162 4.157 4.320 -0.001 0.000 0.215 99 A C 1.875 179.535 177.584 0.126 0.000 1.186 99 A CA 1.699 53.871 52.037 0.225 0.000 0.616 99 A CB -0.575 18.555 19.000 0.217 0.000 0.823 99 A HN 0.513 nan 8.150 nan 0.000 0.442 100 N N 0.489 119.252 118.700 0.105 0.000 2.244 100 N HA -0.045 4.695 4.740 -0.001 0.000 0.183 100 N C 1.504 177.052 175.510 0.063 0.000 1.016 100 N CA 1.384 54.473 53.050 0.065 0.000 0.866 100 N CB -0.445 38.075 38.487 0.054 0.000 0.980 100 N HN 0.469 nan 8.380 nan 0.000 0.430 101 A N -0.130 122.737 122.820 0.079 0.000 2.251 101 A HA 0.397 4.716 4.320 -0.001 0.000 0.209 101 A C 1.441 179.075 177.584 0.084 0.000 1.187 101 A CA 0.608 52.685 52.037 0.066 0.000 0.823 101 A CB -0.483 18.550 19.000 0.054 0.000 0.846 101 A HN 0.267 nan 8.150 nan 0.000 0.486 102 G N 0.054 108.935 108.800 0.135 0.000 2.225 102 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.267 102 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.267 102 G C -0.097 174.919 174.900 0.193 0.000 1.024 102 G CA 0.493 45.724 45.100 0.219 0.000 0.784 102 G HN 0.571 nan 8.290 nan 0.000 0.507 103 D N 0.001 120.433 120.400 0.054 0.000 2.428 103 D HA 0.492 5.131 4.640 -0.001 0.000 0.221 103 D C 1.597 177.625 176.300 -0.452 0.000 1.123 103 D CA 0.330 54.265 54.000 -0.108 0.000 0.869 103 D CB 0.327 41.103 40.800 -0.041 0.000 1.032 103 D HN 0.111 nan 8.370 nan 0.000 0.506 104 G N 2.918 111.212 108.800 -0.843 0.000 2.418 104 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.217 104 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.217 104 G C 1.382 175.969 174.900 -0.521 0.000 1.158 104 G CA 0.901 45.144 45.100 -1.428 0.000 0.771 104 G HN 0.573 nan 8.290 nan 0.000 0.545 105 A N 1.087 123.744 122.820 -0.272 0.000 1.898 105 A HA 0.324 4.644 4.320 -0.001 0.000 0.216 105 A C 2.772 180.300 177.584 -0.095 0.000 1.181 105 A CA 2.127 54.086 52.037 -0.131 0.000 0.620 105 A CB -0.675 18.273 19.000 -0.086 0.000 0.819 105 A HN 0.749 nan 8.150 nan 0.000 0.442 106 A N -1.558 121.208 122.820 -0.091 0.000 1.968 106 A HA 0.059 4.378 4.320 -0.001 0.000 0.217 106 A C 1.978 179.550 177.584 -0.020 0.000 1.169 106 A CA 1.372 53.382 52.037 -0.045 0.000 0.638 106 A CB -0.600 18.385 19.000 -0.025 0.000 0.812 106 A HN 0.609 nan 8.150 nan 0.000 0.446 107 F N 1.011 120.844 119.950 -0.194 0.000 2.084 107 F HA 0.051 4.577 4.527 -0.001 0.000 0.296 107 F C 2.340 178.089 175.800 -0.085 0.000 1.111 107 F CA 1.524 59.446 58.000 -0.130 0.000 1.224 107 F CB -0.722 38.157 39.000 -0.202 0.000 0.991 107 F HN 0.210 nan 8.300 nan 0.000 0.471 108 G N -0.198 108.602 108.800 0.000 0.000 2.446 108 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.217 108 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.217 108 G C 1.795 176.630 174.900 -0.109 0.000 1.168 108 G CA 0.938 46.011 45.100 -0.044 0.000 0.771 108 G HN 0.606 nan 8.290 nan 0.000 0.551 109 A N 1.004 123.771 122.820 -0.090 0.000 1.898 109 A HA 0.358 4.678 4.320 -0.001 0.000 0.216 109 A C 2.785 180.305 177.584 -0.106 0.000 1.181 109 A CA 2.076 54.064 52.037 -0.082 0.000 0.620 109 A CB -0.698 18.267 19.000 -0.058 0.000 0.819 109 A HN 0.802 nan 8.150 nan 0.000 0.442 110 A N -0.792 121.947 122.820 -0.136 0.000 2.015 110 A HA 0.024 4.343 4.320 -0.001 0.000 0.219 110 A C 2.046 179.512 177.584 -0.197 0.000 1.163 110 A CA 1.570 53.520 52.037 -0.145 0.000 0.646 110 A CB -0.468 18.449 19.000 -0.138 0.000 0.806 110 A HN 0.503 nan 8.150 nan 0.000 0.448 111 L N -0.494 120.558 121.223 -0.285 0.000 2.056 111 L HA -0.154 4.185 4.340 -0.001 0.000 0.207 111 L C 2.474 179.250 176.870 -0.157 0.000 1.078 111 L CA 1.831 56.502 54.840 -0.283 0.000 0.749 111 L CB -0.589 41.253 42.059 -0.362 0.000 0.901 111 L HN 0.355 nan 8.230 nan 0.000 0.433 112 Q N -0.129 119.599 119.800 -0.121 0.000 2.061 112 Q HA -0.224 4.115 4.340 -0.001 0.000 0.204 112 Q C 2.235 178.189 176.000 -0.075 0.000 0.984 112 Q CA 1.517 57.272 55.803 -0.080 0.000 0.846 112 Q CB -0.357 28.344 28.738 -0.063 0.000 0.902 112 Q HN 0.530 nan 8.270 nan 0.000 0.421 113 K N 0.427 120.779 120.400 -0.080 0.000 2.026 113 K HA -0.143 4.177 4.320 -0.001 0.000 0.208 113 K C 2.204 178.761 176.600 -0.073 0.000 1.048 113 K CA 0.741 56.987 56.287 -0.068 0.000 0.929 113 K CB -0.385 32.077 32.500 -0.063 0.000 0.713 113 K HN 0.092 nan 8.250 nan 0.000 0.439 114 L N 1.065 122.234 121.223 -0.090 0.000 1.989 114 L HA -0.112 4.227 4.340 -0.001 0.000 0.211 114 L C 2.211 179.032 176.870 -0.082 0.000 1.071 114 L CA 2.264 57.051 54.840 -0.088 0.000 0.749 114 L CB -1.180 40.815 42.059 -0.107 0.000 0.890 114 L HN 0.221 nan 8.230 nan 0.000 0.431 115 G N -1.155 107.597 108.800 -0.080 0.000 2.469 115 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.219 115 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.219 115 G C 1.524 176.382 174.900 -0.070 0.000 1.150 115 G CA 0.689 45.749 45.100 -0.067 0.000 0.763 115 G HN 0.634 nan 8.290 nan 0.000 0.561 116 G N 0.491 109.252 108.800 -0.065 0.000 2.422 116 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.218 116 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.218 116 G C 1.992 176.846 174.900 -0.076 0.000 1.146 116 G CA 2.135 47.199 45.100 -0.061 0.000 0.769 116 G HN 0.616 nan 8.290 nan 0.000 0.547 117 T N -1.516 112.990 114.554 -0.080 0.000 2.915 117 T HA -0.153 4.197 4.350 -0.001 0.000 0.269 117 T C 2.290 176.905 174.700 -0.142 0.000 1.071 117 T CA 1.496 63.544 62.100 -0.087 0.000 1.132 117 T CB -0.758 68.070 68.868 -0.066 0.000 0.878 117 T HN 0.277 nan 8.240 nan 0.000 0.479 118 C N 1.216 120.406 119.300 -0.182 0.000 2.466 118 C HA 0.187 4.646 4.460 -0.001 0.000 0.278 118 C C 2.766 177.442 174.990 -0.524 0.000 1.288 118 C CA 0.575 59.370 59.018 -0.372 0.000 1.722 118 C CB -0.931 26.645 27.740 -0.274 0.000 2.017 118 C HN 0.653 nan 8.230 nan 0.000 0.488 119 K N 1.569 121.828 120.400 -0.236 0.000 2.057 119 K HA -0.088 4.231 4.320 -0.001 0.000 0.206 119 K C 2.181 178.731 176.600 -0.084 0.000 1.050 119 K CA 1.431 57.653 56.287 -0.109 0.000 0.935 119 K CB -0.328 32.147 32.500 -0.042 0.000 0.715 119 K HN 0.379 nan 8.250 nan 0.000 0.439 120 A N 0.827 123.593 122.820 -0.091 0.000 1.917 120 A HA -0.247 4.073 4.320 -0.001 0.000 0.219 120 A C 2.459 180.016 177.584 -0.044 0.000 1.182 120 A CA 1.899 53.900 52.037 -0.061 0.000 0.633 120 A CB -1.252 17.717 19.000 -0.052 0.000 0.819 120 A HN 0.645 nan 8.150 nan 0.000 0.448 121 C N -1.306 117.965 119.300 -0.049 0.000 2.486 121 C HA 0.033 4.492 4.460 -0.001 0.000 0.279 121 C C 2.517 177.607 174.990 0.166 0.000 1.302 121 C CA 1.039 60.111 59.018 0.090 0.000 1.720 121 C CB -1.495 26.261 27.740 0.027 0.000 2.030 121 C HN 0.746 nan 8.230 nan 0.000 0.490 122 H N 0.064 119.148 119.070 0.024 0.000 2.352 122 H HA -0.143 4.413 4.556 -0.001 0.000 0.299 122 H C 1.758 177.065 175.328 -0.036 0.000 1.097 122 H CA 1.575 57.625 56.048 0.003 0.000 1.311 122 H CB -0.057 29.695 29.762 -0.017 0.000 1.377 122 H HN 0.475 nan 8.280 nan 0.000 0.504 123 D N 0.303 120.738 120.400 0.058 0.000 2.158 123 D HA -0.138 4.501 4.640 -0.001 0.000 0.197 123 D C 1.429 177.657 176.300 -0.120 0.000 0.995 123 D CA 1.276 55.259 54.000 -0.028 0.000 0.846 123 D CB -0.152 40.619 40.800 -0.049 0.000 0.941 123 D HN 0.480 nan 8.370 nan 0.000 0.456 124 D N -1.545 118.689 120.400 -0.276 0.000 2.380 124 D HA -0.002 4.637 4.640 -0.001 0.000 0.212 124 D C 1.034 177.009 176.300 -0.542 0.000 1.021 124 D CA 0.339 54.010 54.000 -0.548 0.000 0.884 124 D CB 0.229 40.377 40.800 -1.088 0.000 1.001 124 D HN 0.305 nan 8.370 nan 0.000 0.506 125 Y N 0.241 120.597 120.300 0.093 0.000 2.481 125 Y HA 0.311 4.859 4.550 -0.002 0.000 0.247 125 Y C 0.692 176.644 175.900 0.087 0.000 1.151 125 Y CA -0.363 57.795 58.100 0.096 0.000 1.238 125 Y CB 0.673 39.237 38.460 0.173 0.000 1.179 125 Y HN -0.297 nan 8.280 nan 0.000 0.524 126 R N 1.333 121.926 120.500 0.155 0.000 2.534 126 R HA 0.234 4.573 4.340 -0.001 0.000 0.301 126 R C -0.602 175.709 176.300 0.019 0.000 0.961 126 R CA -0.604 55.533 56.100 0.062 0.000 0.871 126 R CB 1.024 31.281 30.300 -0.070 0.000 1.170 126 R HN -0.021 nan 8.270 nan 0.000 0.446 127 E N 3.512 123.725 120.200 0.022 0.000 2.480 127 E HA -0.068 4.281 4.350 -0.001 0.000 0.258 127 E C -0.279 176.312 176.600 -0.014 0.000 0.984 127 E CA 0.436 56.844 56.400 0.013 0.000 0.930 127 E CB 0.771 30.485 29.700 0.023 0.000 0.936 127 E HN 0.503 nan 8.360 nan 0.000 0.466 128 E N 3.195 123.390 120.200 -0.009 0.000 2.201 128 E HA 0.142 4.492 4.350 -0.001 0.000 0.272 128 E C -0.478 176.116 176.600 -0.009 0.000 1.228 128 E CA -0.396 55.995 56.400 -0.015 0.000 1.305 128 E CB -0.053 29.641 29.700 -0.010 0.000 1.381 128 E HN 0.158 nan 8.360 nan 0.000 0.475 129 D N 0.000 120.394 120.400 -0.010 0.000 6.856 129 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 129 D CA 0.000 53.998 54.000 -0.004 0.000 0.868 129 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 129 D HN 0.000 nan 8.370 nan 0.000 0.683