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 3lvy_1_F DATA FIRST_RESID 2 DATA SEQUENCE SKFTIHTIET APERVKETLR TVKKDNGGYI PNLIGLLANA PTALETYRTV DATA SEQUENCE GEINRRNSLT PTEREVVQIT AAVTNGCAFC VAGHTAFSIK QIQXAPDLLE DATA SEQUENCE ALRNATPIDD DPKLDTLAKF TIAVINTKGR VGDEAFADFL EVGYTPENAL DATA SEQUENCE DVVLGVSLAS LCNYANNXAD TPINPELQQY VKG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.565 174.600 -0.058 0.000 1.055 2 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 2 S CB 0.000 63.201 63.200 0.002 0.000 0.593 3 K N 0.427 120.789 120.400 -0.063 0.000 2.168 3 K HA 0.283 4.603 4.320 0.000 0.000 0.201 3 K C -0.374 175.954 176.600 -0.453 0.000 1.049 3 K CA 0.865 56.996 56.287 -0.260 0.000 0.974 3 K CB 0.145 32.479 32.500 -0.277 0.000 0.792 3 K HN 0.503 nan 8.250 nan 0.000 0.463 4 F N 0.916 120.826 119.950 -0.066 0.000 2.538 4 F HA 0.243 4.770 4.527 0.000 0.000 0.325 4 F C 0.275 175.998 175.800 -0.129 0.000 1.066 4 F CA -1.139 56.805 58.000 -0.094 0.000 0.946 4 F CB 1.597 40.537 39.000 -0.100 0.000 1.199 4 F HN -0.257 nan 8.300 nan 0.000 0.473 5 T N 3.532 118.077 114.554 -0.015 0.000 2.897 5 T HA 0.365 4.715 4.350 0.000 0.000 0.294 5 T C -0.036 174.521 174.700 -0.239 0.000 1.004 5 T CA -0.428 61.571 62.100 -0.169 0.000 1.106 5 T CB 0.590 69.265 68.868 -0.321 0.000 0.949 5 T HN 0.161 nan 8.240 nan 0.000 0.520 6 I N 3.279 123.747 120.570 -0.170 0.000 2.301 6 I HA 0.194 4.364 4.170 0.000 0.000 0.292 6 I C 0.647 176.687 176.117 -0.129 0.000 1.046 6 I CA -0.518 60.697 61.300 -0.142 0.000 1.282 6 I CB -0.346 37.614 38.000 -0.066 0.000 1.409 6 I HN 0.676 nan 8.210 nan 0.000 0.484 7 H N 3.724 122.795 119.070 0.001 0.000 2.732 7 H HA 0.237 4.793 4.556 0.000 0.000 0.351 7 H C 0.986 176.316 175.328 0.004 0.000 1.090 7 H CA 0.102 56.154 56.048 0.005 0.000 1.431 7 H CB 0.965 30.729 29.762 0.003 0.000 1.447 7 H HN 0.649 nan 8.280 nan 0.000 0.582 8 T N -0.420 114.232 114.554 0.163 0.000 2.888 8 T HA 0.247 4.597 4.350 0.000 0.000 0.283 8 T C 1.612 176.355 174.700 0.071 0.000 1.013 8 T CA -0.807 61.348 62.100 0.092 0.000 0.938 8 T CB 0.656 69.568 68.868 0.073 0.000 1.298 8 T HN 0.510 nan 8.240 nan 0.000 0.580 9 I N 0.145 120.739 120.570 0.041 0.000 2.439 9 I HA -0.044 4.126 4.170 0.000 0.000 0.251 9 I C 2.459 178.581 176.117 0.007 0.000 1.139 9 I CA 1.051 62.361 61.300 0.016 0.000 1.438 9 I CB -0.432 37.575 38.000 0.013 0.000 1.085 9 I HN 0.638 nan 8.210 nan 0.000 0.427 10 E N 0.671 120.884 120.200 0.021 0.000 2.442 10 E HA -0.054 4.296 4.350 0.000 0.000 0.195 10 E C 1.929 178.538 176.600 0.015 0.000 1.030 10 E CA 1.272 57.681 56.400 0.015 0.000 0.869 10 E CB 0.257 29.970 29.700 0.022 0.000 0.857 10 E HN 0.596 nan 8.360 nan 0.000 0.505 11 T N -2.082 112.491 114.554 0.033 0.000 3.018 11 T HA 0.338 4.688 4.350 0.000 0.000 0.246 11 T C 1.145 175.776 174.700 -0.115 0.000 1.026 11 T CA 0.220 62.352 62.100 0.053 0.000 1.081 11 T CB 0.188 69.191 68.868 0.225 0.000 0.970 11 T HN 0.062 nan 8.240 nan 0.000 0.475 12 A N 3.318 126.003 122.820 -0.225 0.000 2.448 12 A HA 0.510 4.830 4.320 0.000 0.000 0.239 12 A C -2.353 175.049 177.584 -0.304 0.000 1.080 12 A CA -1.129 50.602 52.037 -0.509 0.000 0.779 12 A CB -0.541 18.311 19.000 -0.247 0.000 1.026 12 A HN 0.279 nan 8.150 nan 0.000 0.499 13 P HA 0.074 nan 4.420 nan 0.000 0.268 13 P C 0.671 177.914 177.300 -0.095 0.000 1.204 13 P CA -0.165 62.847 63.100 -0.147 0.000 0.768 13 P CB 0.516 32.149 31.700 -0.111 0.000 0.842 14 E N 3.430 123.592 120.200 -0.063 0.000 2.086 14 E HA -0.250 4.100 4.350 0.000 0.000 0.200 14 E C 1.659 178.238 176.600 -0.035 0.000 1.012 14 E CA 1.481 57.855 56.400 -0.043 0.000 0.812 14 E CB -0.229 29.453 29.700 -0.030 0.000 0.743 14 E HN 0.556 nan 8.360 nan 0.000 0.453 15 R N 0.394 120.874 120.500 -0.032 0.000 2.377 15 R HA -0.029 4.311 4.340 0.000 0.000 0.207 15 R C 1.586 177.872 176.300 -0.022 0.000 1.075 15 R CA 0.789 56.875 56.100 -0.023 0.000 1.035 15 R CB -0.047 30.243 30.300 -0.018 0.000 0.857 15 R HN 0.004 nan 8.270 nan 0.000 0.475 16 V N 0.060 119.955 119.914 -0.031 0.000 3.497 16 V HA 0.037 4.157 4.120 0.000 0.000 0.272 16 V C 1.648 177.726 176.094 -0.026 0.000 1.474 16 V CA 0.108 62.392 62.300 -0.027 0.000 1.025 16 V CB 0.461 32.262 31.823 -0.036 0.000 0.820 16 V HN 0.182 nan 8.190 nan 0.000 0.437 17 K N 0.358 120.739 120.400 -0.032 0.000 2.173 17 K HA -0.222 4.098 4.320 0.000 0.000 0.207 17 K C 1.912 178.504 176.600 -0.014 0.000 1.046 17 K CA 1.524 57.796 56.287 -0.025 0.000 0.929 17 K CB 0.046 32.532 32.500 -0.025 0.000 0.720 17 K HN 0.407 nan 8.250 nan 0.000 0.453 18 E N 0.025 120.217 120.200 -0.012 0.000 2.051 18 E HA -0.076 4.274 4.350 0.000 0.000 0.189 18 E C 2.160 178.756 176.600 -0.007 0.000 0.979 18 E CA 1.059 57.455 56.400 -0.008 0.000 0.803 18 E CB -0.420 29.276 29.700 -0.007 0.000 0.761 18 E HN 0.213 nan 8.360 nan 0.000 0.451 19 T N 2.986 117.536 114.554 -0.007 0.000 2.570 19 T HA -0.180 4.170 4.350 0.000 0.000 0.266 19 T C 2.057 176.754 174.700 -0.006 0.000 1.071 19 T CA 1.193 63.290 62.100 -0.005 0.000 1.172 19 T CB -0.488 68.380 68.868 -0.001 0.000 0.864 19 T HN 0.092 nan 8.240 nan 0.000 0.421 20 L N 0.391 121.611 121.223 -0.006 0.000 2.034 20 L HA -0.241 4.099 4.340 0.000 0.000 0.217 20 L C 2.912 179.777 176.870 -0.008 0.000 1.077 20 L CA 1.846 56.682 54.840 -0.006 0.000 0.769 20 L CB -0.632 41.427 42.059 -0.001 0.000 0.890 20 L HN 0.274 nan 8.230 nan 0.000 0.435 21 R N -0.647 119.850 120.500 -0.005 0.000 2.073 21 R HA -0.146 4.194 4.340 0.000 0.000 0.234 21 R C 2.206 178.503 176.300 -0.005 0.000 1.134 21 R CA 1.969 58.068 56.100 -0.002 0.000 0.952 21 R CB -0.202 30.098 30.300 -0.000 0.000 0.850 21 R HN 0.277 nan 8.270 nan 0.000 0.433 22 T N 0.344 114.894 114.554 -0.007 0.000 2.881 22 T HA -0.079 4.272 4.350 0.000 0.000 0.270 22 T C 1.717 176.408 174.700 -0.016 0.000 1.068 22 T CA 1.048 63.143 62.100 -0.008 0.000 1.131 22 T CB 0.007 68.871 68.868 -0.007 0.000 0.871 22 T HN 0.021 nan 8.240 nan 0.000 0.479 23 V N 1.180 121.080 119.914 -0.023 0.000 2.270 23 V HA -0.127 3.993 4.120 0.000 0.000 0.245 23 V C 2.622 178.676 176.094 -0.065 0.000 1.043 23 V CA 1.437 63.710 62.300 -0.045 0.000 1.014 23 V CB -0.385 31.409 31.823 -0.048 0.000 0.645 23 V HN 0.369 nan 8.190 nan 0.000 0.447 24 K N 0.219 120.589 120.400 -0.049 0.000 2.001 24 K HA -0.304 4.016 4.320 0.000 0.000 0.214 24 K C 2.279 178.872 176.600 -0.012 0.000 1.050 24 K CA 2.333 58.596 56.287 -0.039 0.000 0.934 24 K CB -0.355 32.145 32.500 -0.001 0.000 0.718 24 K HN 0.375 nan 8.250 nan 0.000 0.443 25 K N 1.219 121.620 120.400 0.001 0.000 2.059 25 K HA -0.203 4.117 4.320 0.000 0.000 0.212 25 K C 1.353 177.962 176.600 0.016 0.000 1.050 25 K CA 2.426 58.722 56.287 0.014 0.000 0.927 25 K CB -0.173 32.334 32.500 0.011 0.000 0.714 25 K HN 0.227 nan 8.250 nan 0.000 0.447 26 D N -1.104 119.298 120.400 0.002 0.000 2.340 26 D HA -0.058 4.582 4.640 0.000 0.000 0.220 26 D C 0.691 176.997 176.300 0.010 0.000 1.039 26 D CA 0.226 54.232 54.000 0.010 0.000 0.866 26 D CB -0.052 40.751 40.800 0.006 0.000 0.913 26 D HN 0.133 nan 8.370 nan 0.000 0.523 27 N N 0.072 118.761 118.700 -0.018 0.000 2.230 27 N HA 0.163 4.903 4.740 0.000 0.000 0.202 27 N C 1.138 176.723 175.510 0.125 0.000 1.119 27 N CA 0.672 53.702 53.050 -0.034 0.000 0.851 27 N CB 1.002 39.289 38.487 -0.334 0.000 0.990 27 N HN 0.401 nan 8.380 nan 0.000 0.497 28 G N 0.068 108.936 108.800 0.113 0.000 2.143 28 G HA2 -0.226 3.734 3.960 0.000 0.000 0.249 28 G HA3 -0.226 3.734 3.960 0.000 0.000 0.249 28 G C 0.677 175.678 174.900 0.169 0.000 0.981 28 G CA 0.283 45.471 45.100 0.147 0.000 0.665 28 G HN 0.685 nan 8.290 nan 0.000 0.528 29 G N -1.896 106.999 108.800 0.159 0.000 2.151 29 G HA2 0.304 4.264 3.960 0.000 0.000 0.140 29 G HA3 0.304 4.264 3.960 0.000 0.000 0.140 29 G C 0.023 175.055 174.900 0.219 0.000 1.020 29 G CA 0.641 45.828 45.100 0.146 0.000 0.688 29 G HN 2.319 nan 8.290 nan 0.000 0.500 30 Y N -0.997 119.328 120.300 0.041 0.000 2.588 30 Y HA 0.813 5.363 4.550 0.000 0.000 0.343 30 Y C -0.743 175.191 175.900 0.056 0.000 1.065 30 Y CA -2.120 56.008 58.100 0.047 0.000 1.038 30 Y CB 1.330 39.819 38.460 0.050 0.000 1.297 30 Y HN 0.057 nan 8.280 nan 0.000 0.467 31 I N 3.977 124.525 120.570 -0.037 0.000 2.328 31 I HA 0.346 4.516 4.170 0.000 0.000 0.287 31 I C -2.463 173.626 176.117 -0.046 0.000 1.012 31 I CA -2.325 58.898 61.300 -0.129 0.000 1.195 31 I CB 1.517 39.508 38.000 -0.016 0.000 1.350 31 I HN 0.404 nan 8.210 nan 0.000 0.464 32 P HA -0.004 nan 4.420 nan 0.000 0.258 32 P C 0.107 177.491 177.300 0.140 0.000 1.172 32 P CA 0.524 63.722 63.100 0.163 0.000 0.762 32 P CB 0.240 32.007 31.700 0.111 0.000 0.764 33 N N 2.266 121.089 118.700 0.205 0.000 2.430 33 N HA -0.183 4.557 4.740 0.000 0.000 0.186 33 N C 1.486 176.795 175.510 -0.336 0.000 1.032 33 N CA 0.231 53.241 53.050 -0.066 0.000 0.893 33 N CB -0.356 38.114 38.487 -0.029 0.000 0.957 33 N HN 0.356 nan 8.380 nan 0.000 0.442 34 L N 0.766 121.663 121.223 -0.542 0.000 2.042 34 L HA -0.129 4.211 4.340 0.000 0.000 0.210 34 L C 1.625 178.289 176.870 -0.342 0.000 1.076 34 L CA 1.555 56.072 54.840 -0.538 0.000 0.749 34 L CB -0.296 41.477 42.059 -0.476 0.000 0.893 34 L HN 0.150 nan 8.230 nan 0.000 0.432 35 I N 0.019 120.465 120.570 -0.206 0.000 2.286 35 I HA -0.115 4.055 4.170 0.000 0.000 0.245 35 I C 2.618 178.682 176.117 -0.088 0.000 1.104 35 I CA 1.307 62.528 61.300 -0.132 0.000 1.397 35 I CB -2.289 35.680 38.000 -0.052 0.000 1.072 35 I HN 0.402 nan 8.210 nan 0.000 0.417 36 G N 1.157 109.914 108.800 -0.071 0.000 2.475 36 G HA2 -0.266 3.695 3.960 0.000 0.000 0.220 36 G HA3 -0.266 3.695 3.960 0.000 0.000 0.220 36 G C 1.771 176.633 174.900 -0.063 0.000 1.125 36 G CA 0.731 45.815 45.100 -0.025 0.000 0.755 36 G HN 0.330 nan 8.290 nan 0.000 0.565 37 L N 0.113 121.237 121.223 -0.165 0.000 2.072 37 L HA 0.236 4.576 4.340 0.000 0.000 0.205 37 L C 2.576 179.335 176.870 -0.186 0.000 1.079 37 L CA 1.212 55.915 54.840 -0.229 0.000 0.752 37 L CB -0.265 41.572 42.059 -0.370 0.000 0.906 37 L HN 0.186 nan 8.230 nan 0.000 0.436 38 L N -0.596 120.520 121.223 -0.177 0.000 2.291 38 L HA -0.031 4.309 4.340 0.000 0.000 0.214 38 L C 2.586 179.442 176.870 -0.023 0.000 1.120 38 L CA 0.687 55.451 54.840 -0.128 0.000 0.799 38 L CB -0.892 41.068 42.059 -0.165 0.000 0.925 38 L HN 0.336 nan 8.230 nan 0.000 0.446 39 A N 0.491 123.327 122.820 0.027 0.000 2.032 39 A HA -0.226 4.094 4.320 0.000 0.000 0.221 39 A C 1.996 179.651 177.584 0.119 0.000 1.165 39 A CA 1.625 53.705 52.037 0.072 0.000 0.645 39 A CB -0.559 18.501 19.000 0.100 0.000 0.807 39 A HN 0.486 nan 8.150 nan 0.000 0.453 40 N N 0.094 118.915 118.700 0.201 0.000 2.289 40 N HA -0.053 4.687 4.740 0.000 0.000 0.184 40 N C 0.560 176.142 175.510 0.119 0.000 1.016 40 N CA 1.262 54.446 53.050 0.222 0.000 0.872 40 N CB -0.182 38.451 38.487 0.243 0.000 0.973 40 N HN 0.465 nan 8.380 nan 0.000 0.433 41 A N 0.687 123.547 122.820 0.068 0.000 2.763 41 A HA 0.448 4.768 4.320 0.000 0.000 0.325 41 A C -1.935 175.664 177.584 0.024 0.000 1.209 41 A CA -1.204 50.859 52.037 0.044 0.000 0.764 41 A CB 1.247 20.273 19.000 0.044 0.000 1.120 41 A HN -0.158 nan 8.150 nan 0.000 0.463 42 P HA -0.201 nan 4.420 nan 0.000 0.218 42 P C 1.723 179.032 177.300 0.014 0.000 1.146 42 P CA 2.329 65.436 63.100 0.011 0.000 0.813 42 P CB 0.021 31.722 31.700 0.002 0.000 0.778 43 T N -2.054 112.509 114.554 0.015 0.000 2.720 43 T HA -0.160 4.190 4.350 0.000 0.000 0.268 43 T C 1.939 176.652 174.700 0.021 0.000 1.037 43 T CA 1.441 63.550 62.100 0.016 0.000 1.144 43 T CB -1.191 67.686 68.868 0.015 0.000 0.864 43 T HN 0.039 nan 8.240 nan 0.000 0.444 44 A N 1.550 124.381 122.820 0.019 0.000 1.872 44 A HA 0.166 4.486 4.320 0.000 0.000 0.214 44 A C 2.314 179.922 177.584 0.040 0.000 1.187 44 A CA 1.311 53.359 52.037 0.018 0.000 0.614 44 A CB -0.927 18.067 19.000 -0.009 0.000 0.826 44 A HN 0.405 nan 8.150 nan 0.000 0.442 45 L N 0.329 121.568 121.223 0.027 0.000 2.013 45 L HA -0.216 4.124 4.340 0.000 0.000 0.212 45 L C 2.335 179.264 176.870 0.098 0.000 1.073 45 L CA 2.841 57.715 54.840 0.056 0.000 0.753 45 L CB -0.638 41.437 42.059 0.027 0.000 0.890 45 L HN 0.637 nan 8.230 nan 0.000 0.432 46 E N -1.339 118.893 120.200 0.053 0.000 2.031 46 E HA -0.242 4.108 4.350 0.000 0.000 0.193 46 E C 1.935 178.557 176.600 0.036 0.000 0.994 46 E CA 1.945 58.367 56.400 0.036 0.000 0.800 46 E CB -0.206 29.505 29.700 0.017 0.000 0.752 46 E HN 0.569 nan 8.360 nan 0.000 0.447 47 T N 0.096 114.675 114.554 0.042 0.000 2.699 47 T HA -0.237 4.113 4.350 0.000 0.000 0.268 47 T C 1.484 176.214 174.700 0.050 0.000 1.036 47 T CA 1.680 63.800 62.100 0.035 0.000 1.147 47 T CB -0.552 68.337 68.868 0.035 0.000 0.862 47 T HN 0.385 nan 8.240 nan 0.000 0.446 48 Y N 1.919 122.197 120.300 -0.036 0.000 2.200 48 Y HA -0.065 4.485 4.550 0.000 0.000 0.290 48 Y C 2.460 178.334 175.900 -0.042 0.000 1.137 48 Y CA 1.178 59.254 58.100 -0.040 0.000 1.163 48 Y CB -0.093 38.341 38.460 -0.044 0.000 0.988 48 Y HN 0.015 nan 8.280 nan 0.000 0.518 49 R N -0.839 119.610 120.500 -0.085 0.000 2.062 49 R HA -0.065 4.275 4.340 0.000 0.000 0.226 49 R C 2.207 178.411 176.300 -0.161 0.000 1.125 49 R CA 1.710 57.703 56.100 -0.178 0.000 0.966 49 R CB -0.791 29.493 30.300 -0.027 0.000 0.861 49 R HN 0.265 nan 8.270 nan 0.000 0.433 50 T N 1.347 115.849 114.554 -0.087 0.000 2.622 50 T HA -0.137 4.213 4.350 0.000 0.000 0.266 50 T C 2.056 176.699 174.700 -0.095 0.000 1.047 50 T CA 1.597 63.653 62.100 -0.073 0.000 1.159 50 T CB -0.344 68.501 68.868 -0.040 0.000 0.863 50 T HN -0.030 nan 8.240 nan 0.000 0.422 51 V N 1.419 121.275 119.914 -0.097 0.000 2.380 51 V HA -0.189 3.932 4.120 0.000 0.000 0.251 51 V C 2.799 178.815 176.094 -0.130 0.000 1.063 51 V CA 2.016 64.259 62.300 -0.094 0.000 1.055 51 V CB -1.393 30.386 31.823 -0.073 0.000 0.657 51 V HN 0.662 nan 8.190 nan 0.000 0.455 52 G N -0.586 108.081 108.800 -0.223 0.000 2.446 52 G HA2 -0.328 3.632 3.960 0.000 0.000 0.217 52 G HA3 -0.328 3.632 3.960 0.000 0.000 0.217 52 G C 1.506 176.312 174.900 -0.157 0.000 1.168 52 G CA 0.998 45.951 45.100 -0.245 0.000 0.771 52 G HN 0.618 nan 8.290 nan 0.000 0.551 53 E N 0.287 120.405 120.200 -0.136 0.000 2.058 53 E HA -0.153 4.197 4.350 0.000 0.000 0.194 53 E C 2.461 179.028 176.600 -0.056 0.000 0.997 53 E CA 1.030 57.379 56.400 -0.085 0.000 0.801 53 E CB -0.277 29.380 29.700 -0.071 0.000 0.746 53 E HN 0.511 nan 8.360 nan 0.000 0.450 54 I N 1.074 121.612 120.570 -0.053 0.000 2.361 54 I HA -0.227 3.943 4.170 0.000 0.000 0.251 54 I C 2.395 178.498 176.117 -0.023 0.000 1.133 54 I CA 1.102 62.383 61.300 -0.032 0.000 1.413 54 I CB -0.441 37.541 38.000 -0.030 0.000 1.073 54 I HN 0.228 nan 8.210 nan 0.000 0.424 55 N N 1.477 120.156 118.700 -0.035 0.000 2.171 55 N HA -0.125 4.615 4.740 0.000 0.000 0.184 55 N C 1.775 177.285 175.510 -0.000 0.000 1.021 55 N CA 1.189 54.228 53.050 -0.017 0.000 0.854 55 N CB -0.028 38.441 38.487 -0.030 0.000 0.994 55 N HN 0.119 nan 8.380 nan 0.000 0.426 56 R N -0.375 120.117 120.500 -0.013 0.000 2.357 56 R HA 0.030 4.370 4.340 0.000 0.000 0.202 56 R C 1.104 177.415 176.300 0.018 0.000 1.047 56 R CA 0.410 56.516 56.100 0.011 0.000 1.034 56 R CB -0.033 30.265 30.300 -0.004 0.000 0.875 56 R HN 0.184 nan 8.270 nan 0.000 0.473 57 R N 1.102 121.608 120.500 0.010 0.000 2.543 57 R HA 0.030 4.370 4.340 0.000 0.000 0.323 57 R C -0.145 176.167 176.300 0.020 0.000 1.002 57 R CA -0.222 55.886 56.100 0.013 0.000 1.106 57 R CB 0.193 30.494 30.300 0.002 0.000 1.280 57 R HN 0.138 nan 8.270 nan 0.000 0.549 58 N N -0.817 117.900 118.700 0.028 0.000 2.491 58 N HA -0.039 4.701 4.740 0.000 0.000 0.279 58 N C 0.287 175.828 175.510 0.051 0.000 1.236 58 N CA -0.078 52.995 53.050 0.037 0.000 0.982 58 N CB 1.101 39.611 38.487 0.039 0.000 1.194 58 N HN 0.002 nan 8.380 nan 0.000 0.582 59 S N -1.320 114.417 115.700 0.061 0.000 2.803 59 S HA 0.169 4.639 4.470 0.000 0.000 0.226 59 S C 0.502 175.162 174.600 0.099 0.000 0.962 59 S CA -0.373 57.871 58.200 0.073 0.000 0.968 59 S CB -1.014 62.232 63.200 0.078 0.000 0.786 59 S HN 0.443 nan 8.310 nan 0.000 0.527 60 L N 1.341 122.624 121.223 0.100 0.000 2.322 60 L HA 0.542 4.882 4.340 0.000 0.000 0.269 60 L C 0.719 177.648 176.870 0.097 0.000 1.012 60 L CA -0.913 54.002 54.840 0.126 0.000 0.815 60 L CB 1.885 44.025 42.059 0.135 0.000 1.295 60 L HN 0.197 nan 8.230 nan 0.000 0.438 61 T N -2.342 112.272 114.554 0.100 0.000 2.882 61 T HA 0.268 4.618 4.350 0.000 0.000 0.287 61 T C -1.958 172.791 174.700 0.080 0.000 1.014 61 T CA -1.623 60.520 62.100 0.073 0.000 1.049 61 T CB 1.441 70.342 68.868 0.055 0.000 1.001 61 T HN 0.311 nan 8.240 nan 0.000 0.525 62 P HA -0.077 nan 4.420 nan 0.000 0.216 62 P C 1.552 178.900 177.300 0.081 0.000 1.150 62 P CA 1.224 64.375 63.100 0.085 0.000 0.843 62 P CB -0.157 31.573 31.700 0.050 0.000 0.787 63 T N -0.608 113.977 114.554 0.052 0.000 2.732 63 T HA -0.121 4.229 4.350 0.000 0.000 0.261 63 T C 1.632 176.380 174.700 0.080 0.000 1.040 63 T CA 1.245 63.374 62.100 0.048 0.000 1.145 63 T CB -0.696 68.189 68.868 0.028 0.000 0.866 63 T HN 0.291 nan 8.240 nan 0.000 0.427 64 E N 0.919 121.176 120.200 0.095 0.000 2.097 64 E HA -0.173 4.177 4.350 0.000 0.000 0.196 64 E C 2.547 179.215 176.600 0.114 0.000 1.000 64 E CA 0.973 57.444 56.400 0.119 0.000 0.804 64 E CB -0.138 29.660 29.700 0.163 0.000 0.740 64 E HN 0.384 nan 8.360 nan 0.000 0.454 65 R N 0.682 121.253 120.500 0.118 0.000 2.083 65 R HA -0.142 4.199 4.340 0.000 0.000 0.237 65 R C 2.222 178.605 176.300 0.140 0.000 1.137 65 R CA 1.076 57.248 56.100 0.121 0.000 0.951 65 R CB -0.191 30.186 30.300 0.127 0.000 0.851 65 R HN 0.106 nan 8.270 nan 0.000 0.434 66 E N 0.499 120.803 120.200 0.174 0.000 2.265 66 E HA -0.115 4.235 4.350 0.000 0.000 0.196 66 E C 2.088 178.761 176.600 0.120 0.000 0.996 66 E CA 0.718 57.236 56.400 0.197 0.000 0.832 66 E CB -0.087 29.738 29.700 0.208 0.000 0.756 66 E HN 0.143 nan 8.360 nan 0.000 0.491 67 V N 0.542 120.515 119.914 0.097 0.000 2.295 67 V HA -0.228 3.892 4.120 0.000 0.000 0.246 67 V C 2.503 178.636 176.094 0.064 0.000 1.049 67 V CA 1.398 63.744 62.300 0.076 0.000 1.024 67 V CB -0.528 31.344 31.823 0.082 0.000 0.648 67 V HN 0.080 nan 8.190 nan 0.000 0.447 68 V N -0.864 119.091 119.914 0.068 0.000 2.307 68 V HA -0.261 3.859 4.120 0.000 0.000 0.245 68 V C 2.488 178.590 176.094 0.012 0.000 1.045 68 V CA 1.803 64.133 62.300 0.050 0.000 1.024 68 V CB -0.690 31.168 31.823 0.057 0.000 0.651 68 V HN 0.440 nan 8.190 nan 0.000 0.449 69 Q N 0.027 119.833 119.800 0.011 0.000 1.975 69 Q HA -0.138 4.202 4.340 0.000 0.000 0.205 69 Q C 2.111 177.991 176.000 -0.201 0.000 0.990 69 Q CA 2.051 57.794 55.803 -0.100 0.000 0.845 69 Q CB -0.675 28.056 28.738 -0.013 0.000 0.913 69 Q HN 0.593 nan 8.270 nan 0.000 0.420 70 I N -0.087 120.419 120.570 -0.107 0.000 2.208 70 I HA -0.329 3.841 4.170 0.000 0.000 0.245 70 I C 1.881 177.971 176.117 -0.044 0.000 1.097 70 I CA 1.563 62.818 61.300 -0.075 0.000 1.363 70 I CB -0.327 37.689 38.000 0.025 0.000 1.051 70 I HN 0.242 nan 8.210 nan 0.000 0.413 71 T N 0.379 114.924 114.554 -0.016 0.000 2.904 71 T HA -0.059 4.291 4.350 0.000 0.000 0.267 71 T C 1.972 176.668 174.700 -0.007 0.000 1.059 71 T CA 1.210 63.312 62.100 0.002 0.000 1.137 71 T CB -0.159 68.722 68.868 0.023 0.000 0.879 71 T HN 0.471 nan 8.240 nan 0.000 0.467 72 A N 1.404 124.208 122.820 -0.027 0.000 1.897 72 A HA 0.281 4.601 4.320 0.000 0.000 0.215 72 A C 2.635 180.210 177.584 -0.014 0.000 1.181 72 A CA 1.560 53.584 52.037 -0.021 0.000 0.620 72 A CB -1.032 17.947 19.000 -0.035 0.000 0.821 72 A HN 0.475 nan 8.150 nan 0.000 0.443 73 A N -0.359 122.430 122.820 -0.051 0.000 1.883 73 A HA -0.055 4.265 4.320 0.000 0.000 0.217 73 A C 2.241 179.833 177.584 0.015 0.000 1.186 73 A CA 1.975 53.999 52.037 -0.023 0.000 0.624 73 A CB -1.019 17.939 19.000 -0.069 0.000 0.822 73 A HN 0.395 nan 8.150 nan 0.000 0.444 74 V N -0.180 119.739 119.914 0.008 0.000 2.295 74 V HA -0.220 3.901 4.120 0.000 0.000 0.246 74 V C 2.670 178.777 176.094 0.022 0.000 1.049 74 V CA 2.424 64.736 62.300 0.020 0.000 1.024 74 V CB -1.352 30.482 31.823 0.018 0.000 0.648 74 V HN 0.615 nan 8.190 nan 0.000 0.447 75 T N 0.063 114.629 114.554 0.019 0.000 2.977 75 T HA -0.126 4.224 4.350 0.000 0.000 0.271 75 T C 1.556 176.274 174.700 0.031 0.000 1.105 75 T CA 1.190 63.302 62.100 0.020 0.000 1.116 75 T CB -0.304 68.573 68.868 0.014 0.000 0.878 75 T HN 0.378 nan 8.240 nan 0.000 0.509 76 N N 0.215 118.942 118.700 0.045 0.000 2.299 76 N HA 0.156 4.896 4.740 0.000 0.000 0.187 76 N C 1.323 176.861 175.510 0.048 0.000 1.099 76 N CA 0.551 53.644 53.050 0.071 0.000 0.867 76 N CB 0.397 38.963 38.487 0.132 0.000 0.974 76 N HN 0.499 nan 8.380 nan 0.000 0.477 77 G N 1.107 109.929 108.800 0.037 0.000 2.221 77 G HA2 -0.264 3.696 3.960 0.000 0.000 0.265 77 G HA3 -0.264 3.696 3.960 0.000 0.000 0.265 77 G C -0.010 174.918 174.900 0.047 0.000 1.041 77 G CA 0.359 45.478 45.100 0.032 0.000 0.807 77 G HN 0.451 nan 8.290 nan 0.000 0.502 78 C N 0.832 120.172 119.300 0.065 0.000 2.258 78 C HA 0.767 5.227 4.460 0.000 0.000 0.321 78 C C 1.855 176.912 174.990 0.111 0.000 1.168 78 C CA 0.308 59.382 59.018 0.093 0.000 1.531 78 C CB -0.096 27.711 27.740 0.112 0.000 2.095 78 C HN 1.116 nan 8.230 nan 0.000 0.449 79 A N 4.145 127.034 122.820 0.115 0.000 1.969 79 A HA -0.031 4.289 4.320 0.000 0.000 0.218 79 A C 1.647 179.315 177.584 0.140 0.000 1.169 79 A CA 1.208 53.311 52.037 0.110 0.000 0.635 79 A CB -0.538 18.517 19.000 0.091 0.000 0.810 79 A HN 0.913 nan 8.150 nan 0.000 0.445 80 F N -0.220 119.769 119.950 0.066 0.000 2.146 80 F HA -0.201 4.327 4.527 0.000 0.000 0.298 80 F C 2.401 178.276 175.800 0.124 0.000 1.096 80 F CA 1.839 59.888 58.000 0.082 0.000 1.275 80 F CB -0.294 38.739 39.000 0.054 0.000 1.008 80 F HN 0.280 nan 8.300 nan 0.000 0.480 81 C N -0.866 118.628 119.300 0.324 0.000 2.464 81 C HA -0.029 4.431 4.460 0.000 0.000 0.278 81 C C 2.776 177.909 174.990 0.237 0.000 1.375 81 C CA 0.683 59.898 59.018 0.329 0.000 1.761 81 C CB -0.896 26.999 27.740 0.258 0.000 1.944 81 C HN 0.366 nan 8.230 nan 0.000 0.509 82 V N 1.400 121.388 119.914 0.124 0.000 2.237 82 V HA -0.219 3.901 4.120 0.000 0.000 0.245 82 V C 2.742 178.896 176.094 0.100 0.000 1.046 82 V CA 2.356 64.709 62.300 0.090 0.000 1.007 82 V CB -1.272 30.589 31.823 0.063 0.000 0.638 82 V HN 0.558 nan 8.190 nan 0.000 0.445 83 A N 0.212 123.064 122.820 0.054 0.000 1.986 83 A HA -0.146 4.174 4.320 0.000 0.000 0.220 83 A C 2.326 179.936 177.584 0.043 0.000 1.171 83 A CA 2.170 54.233 52.037 0.042 0.000 0.640 83 A CB -1.088 17.873 19.000 -0.066 0.000 0.811 83 A HN 0.577 nan 8.150 nan 0.000 0.451 84 G N -2.020 106.780 108.800 0.000 0.000 2.411 84 G HA2 -0.110 3.850 3.960 0.000 0.000 0.213 84 G HA3 -0.110 3.850 3.960 0.000 0.000 0.213 84 G C 1.447 176.385 174.900 0.063 0.000 1.166 84 G CA 0.760 45.868 45.100 0.013 0.000 0.802 84 G HN 0.727 nan 8.290 nan 0.000 0.533 85 H N 0.173 119.286 119.070 0.072 0.000 2.495 85 H HA -0.011 4.545 4.556 0.000 0.000 0.287 85 H C 2.674 178.037 175.328 0.058 0.000 1.033 85 H CA 1.308 57.429 56.048 0.123 0.000 1.307 85 H CB 0.133 29.965 29.762 0.117 0.000 1.401 85 H HN 0.244 nan 8.280 nan 0.000 0.555 86 T N 0.770 115.369 114.554 0.074 0.000 2.821 86 T HA -0.081 4.269 4.350 0.000 0.000 0.267 86 T C 2.348 176.790 174.700 -0.430 0.000 1.046 86 T CA 0.915 62.943 62.100 -0.119 0.000 1.139 86 T CB -0.201 68.618 68.868 -0.082 0.000 0.871 86 T HN 0.439 nan 8.240 nan 0.000 0.454 87 A N 1.082 123.622 122.820 -0.467 0.000 1.858 87 A HA -0.048 4.272 4.320 0.000 0.000 0.216 87 A C 2.015 179.487 177.584 -0.186 0.000 1.190 87 A CA 1.453 53.156 52.037 -0.556 0.000 0.617 87 A CB -1.066 17.933 19.000 -0.001 0.000 0.827 87 A HN 0.568 nan 8.150 nan 0.000 0.443 88 F N 0.812 120.662 119.950 -0.167 0.000 2.365 88 F HA -0.103 4.424 4.527 0.000 0.000 0.300 88 F C 2.237 177.981 175.800 -0.093 0.000 1.090 88 F CA 1.544 59.479 58.000 -0.107 0.000 1.408 88 F CB 0.106 39.034 39.000 -0.120 0.000 1.060 88 F HN 0.190 nan 8.300 nan 0.000 0.534 89 S N 0.567 116.135 115.700 -0.219 0.000 2.425 89 S HA 0.041 4.511 4.470 0.000 0.000 0.225 89 S C 1.906 176.356 174.600 -0.250 0.000 1.024 89 S CA 1.018 59.062 58.200 -0.260 0.000 0.951 89 S CB -0.114 63.023 63.200 -0.105 0.000 0.796 89 S HN 0.390 nan 8.310 nan 0.000 0.498 90 I N 0.770 121.191 120.570 -0.249 0.000 2.585 90 I HA -0.021 4.149 4.170 0.000 0.000 0.254 90 I C 2.162 178.189 176.117 -0.149 0.000 1.129 90 I CA 0.892 62.080 61.300 -0.187 0.000 1.455 90 I CB -0.087 37.789 38.000 -0.207 0.000 1.111 90 I HN 0.120 nan 8.210 nan 0.000 0.433 91 K N 0.437 120.740 120.400 -0.162 0.000 2.021 91 K HA -0.048 4.273 4.320 0.000 0.000 0.205 91 K C 1.996 178.513 176.600 -0.139 0.000 1.047 91 K CA 1.025 57.257 56.287 -0.092 0.000 0.943 91 K CB 0.116 32.606 32.500 -0.016 0.000 0.725 91 K HN 0.148 nan 8.250 nan 0.000 0.439 92 Q N -0.490 119.139 119.800 -0.286 0.000 2.378 92 Q HA 0.201 4.541 4.340 0.000 0.000 0.216 92 Q C 1.696 177.478 176.000 -0.363 0.000 0.892 92 Q CA 0.611 56.218 55.803 -0.326 0.000 0.931 92 Q CB 0.982 29.472 28.738 -0.412 0.000 1.086 92 Q HN 0.345 nan 8.270 nan 0.000 0.528 93 I N -0.286 120.048 120.570 -0.393 0.000 4.032 93 I HA 0.001 4.171 4.170 0.000 0.000 0.313 93 I C -0.043 175.979 176.117 -0.158 0.000 1.272 93 I CA 0.127 61.271 61.300 -0.260 0.000 1.307 93 I CB 0.453 38.292 38.000 -0.268 0.000 1.155 93 I HN 0.060 nan 8.210 nan 0.000 0.431 97 P HA -0.209 nan 4.420 nan 0.000 0.218 97 P C 0.787 178.089 177.300 0.002 0.000 1.150 97 P CA 1.844 64.942 63.100 -0.003 0.000 0.841 97 P CB 0.363 32.064 31.700 0.002 0.000 0.784 98 D N -1.404 118.997 120.400 0.001 0.000 2.091 98 D HA -0.099 4.541 4.640 0.000 0.000 0.199 98 D C 1.808 178.112 176.300 0.007 0.000 0.980 98 D CA 0.789 54.792 54.000 0.005 0.000 0.831 98 D CB -0.927 39.875 40.800 0.004 0.000 0.987 98 D HN 0.001 nan 8.370 nan 0.000 0.460 99 L N 0.589 121.814 121.223 0.004 0.000 2.083 99 L HA -0.095 4.246 4.340 0.000 0.000 0.209 99 L C 1.979 178.855 176.870 0.011 0.000 1.083 99 L CA 1.252 56.098 54.840 0.009 0.000 0.752 99 L CB -0.652 41.410 42.059 0.006 0.000 0.899 99 L HN 0.025 nan 8.230 nan 0.000 0.433 100 L N -0.360 120.865 121.223 0.004 0.000 2.083 100 L HA -0.186 4.154 4.340 0.000 0.000 0.209 100 L C 2.449 179.328 176.870 0.015 0.000 1.083 100 L CA 1.754 56.598 54.840 0.005 0.000 0.752 100 L CB -0.793 41.260 42.059 -0.009 0.000 0.899 100 L HN 0.458 nan 8.230 nan 0.000 0.433 101 E N -0.989 119.220 120.200 0.015 0.000 2.047 101 E HA -0.181 4.169 4.350 0.000 0.000 0.191 101 E C 2.150 178.763 176.600 0.021 0.000 0.987 101 E CA 1.010 57.422 56.400 0.019 0.000 0.799 101 E CB -0.135 29.576 29.700 0.018 0.000 0.752 101 E HN 0.568 nan 8.360 nan 0.000 0.449 102 A N 0.757 123.589 122.820 0.020 0.000 1.978 102 A HA -0.171 4.149 4.320 0.000 0.000 0.220 102 A C 2.101 179.701 177.584 0.026 0.000 1.170 102 A CA 1.042 53.093 52.037 0.022 0.000 0.636 102 A CB -0.502 18.512 19.000 0.022 0.000 0.810 102 A HN 0.220 nan 8.150 nan 0.000 0.448 103 L N -1.459 119.780 121.223 0.027 0.000 2.023 103 L HA -0.116 4.224 4.340 0.000 0.000 0.205 103 L C 2.813 179.699 176.870 0.028 0.000 1.073 103 L CA 1.319 56.177 54.840 0.030 0.000 0.745 103 L CB -0.405 41.674 42.059 0.032 0.000 0.900 103 L HN 0.296 nan 8.230 nan 0.000 0.435 104 R N 0.035 120.551 120.500 0.028 0.000 2.159 104 R HA -0.140 4.200 4.340 0.000 0.000 0.237 104 R C 1.447 177.764 176.300 0.027 0.000 1.131 104 R CA 1.528 57.646 56.100 0.029 0.000 0.982 104 R CB -0.352 29.967 30.300 0.033 0.000 0.868 104 R HN 0.482 nan 8.270 nan 0.000 0.453 105 N N -0.413 118.302 118.700 0.026 0.000 2.280 105 N HA 0.152 4.892 4.740 0.000 0.000 0.192 105 N C -0.195 175.329 175.510 0.023 0.000 1.109 105 N CA 0.358 53.422 53.050 0.024 0.000 0.855 105 N CB 0.900 39.400 38.487 0.022 0.000 0.974 105 N HN 0.121 nan 8.380 nan 0.000 0.482 106 A N 0.328 123.163 122.820 0.025 0.000 2.783 106 A HA -0.185 4.135 4.320 0.000 0.000 0.292 106 A C 0.334 177.934 177.584 0.027 0.000 1.495 106 A CA 0.948 53.001 52.037 0.026 0.000 0.787 106 A CB -2.345 16.670 19.000 0.024 0.000 1.017 106 A HN 0.250 nan 8.150 nan 0.000 0.516 107 T N 0.489 115.059 114.554 0.026 0.000 2.929 107 T HA 0.566 4.916 4.350 0.000 0.000 0.284 107 T C -2.538 172.178 174.700 0.028 0.000 1.014 107 T CA -1.202 60.913 62.100 0.025 0.000 1.051 107 T CB 1.080 69.961 68.868 0.022 0.000 1.028 107 T HN 0.202 nan 8.240 nan 0.000 0.485 108 P HA 0.079 nan 4.420 nan 0.000 0.260 108 P C -0.602 176.714 177.300 0.026 0.000 1.172 108 P CA 0.348 63.465 63.100 0.028 0.000 0.760 108 P CB 0.009 31.724 31.700 0.024 0.000 0.773 109 I N 3.909 124.497 120.570 0.029 0.000 2.308 109 I HA 0.029 4.199 4.170 0.000 0.000 0.293 109 I C 1.099 177.228 176.117 0.020 0.000 1.078 109 I CA -0.015 61.301 61.300 0.026 0.000 1.292 109 I CB 0.718 38.738 38.000 0.033 0.000 1.423 109 I HN 0.327 nan 8.210 nan 0.000 0.493 110 D N 4.174 124.583 120.400 0.015 0.000 2.113 110 D HA -0.116 4.524 4.640 0.000 0.000 0.206 110 D C 0.896 177.200 176.300 0.007 0.000 0.979 110 D CA 1.378 55.384 54.000 0.011 0.000 0.862 110 D CB -0.034 40.772 40.800 0.009 0.000 1.013 110 D HN 0.606 nan 8.370 nan 0.000 0.455 111 D N 0.608 121.010 120.400 0.004 0.000 3.032 111 D HA 0.101 4.741 4.640 0.000 0.000 0.241 111 D C -0.597 175.701 176.300 -0.003 0.000 1.196 111 D CA 0.006 54.006 54.000 -0.001 0.000 0.927 111 D CB -0.335 40.463 40.800 -0.003 0.000 1.129 111 D HN -0.103 nan 8.370 nan 0.000 0.458 112 D N 0.547 120.947 120.400 -0.001 0.000 2.329 112 D HA 0.056 4.696 4.640 0.000 0.000 0.217 112 D C -2.444 173.858 176.300 0.002 0.000 1.317 112 D CA -0.880 53.118 54.000 -0.003 0.000 0.928 112 D CB 1.361 42.164 40.800 0.004 0.000 1.544 112 D HN -0.087 nan 8.370 nan 0.000 0.499 113 P HA 0.024 nan 4.420 nan 0.000 0.239 113 P C 1.031 178.329 177.300 -0.005 0.000 1.184 113 P CA 0.629 63.725 63.100 -0.006 0.000 0.760 113 P CB 0.526 32.214 31.700 -0.021 0.000 0.884 114 K N -0.620 119.775 120.400 -0.008 0.000 2.244 114 K HA 0.156 4.476 4.320 0.000 0.000 0.200 114 K C 1.835 178.508 176.600 0.122 0.000 1.052 114 K CA 0.294 56.586 56.287 0.008 0.000 0.980 114 K CB -0.231 32.204 32.500 -0.108 0.000 0.838 114 K HN -0.003 nan 8.250 nan 0.000 0.481 115 L N 0.713 121.985 121.223 0.081 0.000 2.095 115 L HA -0.104 4.236 4.340 0.000 0.000 0.204 115 L C 1.917 178.839 176.870 0.087 0.000 1.080 115 L CA 1.540 56.439 54.840 0.098 0.000 0.759 115 L CB -0.387 41.710 42.059 0.064 0.000 0.914 115 L HN 0.307 nan 8.230 nan 0.000 0.439 116 D N -0.641 119.799 120.400 0.066 0.000 2.123 116 D HA -0.232 4.408 4.640 0.000 0.000 0.196 116 D C 2.058 178.408 176.300 0.084 0.000 0.992 116 D CA 1.632 55.671 54.000 0.064 0.000 0.833 116 D CB 0.224 41.053 40.800 0.048 0.000 0.954 116 D HN 0.000 nan 8.370 nan 0.000 0.455 117 T N -0.941 113.666 114.554 0.087 0.000 2.867 117 T HA -0.084 4.266 4.350 0.000 0.000 0.268 117 T C 1.699 176.478 174.700 0.133 0.000 1.057 117 T CA 0.788 62.949 62.100 0.101 0.000 1.136 117 T CB -0.293 68.611 68.868 0.060 0.000 0.874 117 T HN 0.110 nan 8.240 nan 0.000 0.466 118 L N 1.091 122.366 121.223 0.088 0.000 2.093 118 L HA 0.222 4.562 4.340 0.000 0.000 0.208 118 L C 2.527 179.496 176.870 0.164 0.000 1.085 118 L CA 1.945 56.819 54.840 0.057 0.000 0.755 118 L CB -0.917 41.125 42.059 -0.028 0.000 0.904 118 L HN 0.206 nan 8.230 nan 0.000 0.435 119 A N -0.423 122.472 122.820 0.125 0.000 1.873 119 A HA -0.208 4.112 4.320 0.000 0.000 0.215 119 A C 2.298 179.953 177.584 0.118 0.000 1.186 119 A CA 1.899 53.999 52.037 0.106 0.000 0.616 119 A CB -0.475 18.572 19.000 0.077 0.000 0.823 119 A HN 0.470 nan 8.150 nan 0.000 0.442 120 K N -1.512 118.970 120.400 0.136 0.000 2.148 120 K HA -0.023 4.297 4.320 0.000 0.000 0.204 120 K C 1.619 178.318 176.600 0.166 0.000 1.050 120 K CA 1.218 57.582 56.287 0.128 0.000 0.942 120 K CB -0.298 32.277 32.500 0.124 0.000 0.724 120 K HN 0.454 nan 8.250 nan 0.000 0.446 121 F N 1.940 121.939 119.950 0.083 0.000 2.102 121 F HA -0.232 4.295 4.527 0.000 0.000 0.298 121 F C 2.036 177.845 175.800 0.015 0.000 1.105 121 F CA 1.613 59.660 58.000 0.080 0.000 1.239 121 F CB -0.606 38.506 39.000 0.187 0.000 0.991 121 F HN -0.053 nan 8.300 nan 0.000 0.474 122 T N 1.400 116.031 114.554 0.128 0.000 2.760 122 T HA -0.250 4.100 4.350 0.000 0.000 0.269 122 T C 2.149 176.814 174.700 -0.060 0.000 1.047 122 T CA 1.861 63.966 62.100 0.009 0.000 1.139 122 T CB -0.474 68.426 68.868 0.052 0.000 0.855 122 T HN 0.278 nan 8.240 nan 0.000 0.471 123 I N 0.925 121.474 120.570 -0.034 0.000 2.162 123 I HA -0.113 4.057 4.170 0.000 0.000 0.238 123 I C 3.022 179.085 176.117 -0.090 0.000 1.076 123 I CA 1.002 62.279 61.300 -0.040 0.000 1.353 123 I CB -0.782 37.216 38.000 -0.004 0.000 1.063 123 I HN 0.205 nan 8.210 nan 0.000 0.408 124 A N 1.065 123.809 122.820 -0.127 0.000 1.881 124 A HA -0.247 4.073 4.320 0.000 0.000 0.219 124 A C 2.428 179.872 177.584 -0.233 0.000 1.215 124 A CA 2.549 54.480 52.037 -0.177 0.000 0.648 124 A CB -1.300 17.564 19.000 -0.228 0.000 0.832 124 A HN 0.253 nan 8.150 nan 0.000 0.455 125 V N 0.246 119.941 119.914 -0.365 0.000 2.233 125 V HA -0.384 3.736 4.120 0.000 0.000 0.252 125 V C 2.457 178.452 176.094 -0.165 0.000 1.063 125 V CA 2.510 64.624 62.300 -0.309 0.000 1.032 125 V CB -0.818 30.807 31.823 -0.329 0.000 0.645 125 V HN 0.611 nan 8.190 nan 0.000 0.446 126 I N 0.110 120.610 120.570 -0.117 0.000 2.127 126 I HA -0.250 3.920 4.170 0.000 0.000 0.241 126 I C 2.439 178.531 176.117 -0.043 0.000 1.075 126 I CA 1.855 63.121 61.300 -0.056 0.000 1.334 126 I CB -0.656 37.330 38.000 -0.024 0.000 1.040 126 I HN 0.398 nan 8.210 nan 0.000 0.405 127 N N 0.646 119.315 118.700 -0.051 0.000 2.069 127 N HA -0.159 4.581 4.740 0.000 0.000 0.191 127 N C 1.830 177.311 175.510 -0.047 0.000 1.031 127 N CA 2.235 55.261 53.050 -0.040 0.000 0.852 127 N CB -0.798 37.666 38.487 -0.037 0.000 1.018 127 N HN 0.466 nan 8.380 nan 0.000 0.423 128 T N -1.800 112.710 114.554 -0.073 0.000 3.129 128 T HA 0.164 4.514 4.350 0.000 0.000 0.251 128 T C 0.384 175.038 174.700 -0.076 0.000 1.117 128 T CA -0.117 61.939 62.100 -0.074 0.000 1.034 128 T CB -0.133 68.679 68.868 -0.093 0.000 0.968 128 T HN 0.165 nan 8.240 nan 0.000 0.526 129 K N 0.973 121.328 120.400 -0.075 0.000 3.077 129 K HA -0.212 4.108 4.320 0.000 0.000 0.264 129 K C 1.129 177.674 176.600 -0.091 0.000 1.008 129 K CA 0.242 56.489 56.287 -0.067 0.000 0.740 129 K CB -1.916 30.560 32.500 -0.039 0.000 1.273 129 K HN 0.810 nan 8.250 nan 0.000 0.477 130 G N 0.215 108.936 108.800 -0.132 0.000 2.493 130 G HA2 -0.316 3.644 3.960 0.000 0.000 0.206 130 G HA3 -0.316 3.644 3.960 0.000 0.000 0.206 130 G C 0.196 174.991 174.900 -0.174 0.000 1.109 130 G CA -0.060 44.946 45.100 -0.157 0.000 0.689 130 G HN 0.297 nan 8.290 nan 0.000 0.516 131 R N 2.196 122.617 120.500 -0.131 0.000 5.015 131 R HA 0.269 4.609 4.340 0.000 0.000 0.181 131 R C 2.248 178.480 176.300 -0.114 0.000 2.160 131 R CA 0.418 56.449 56.100 -0.115 0.000 1.752 131 R CB -0.265 29.989 30.300 -0.077 0.000 1.324 131 R HN 0.754 nan 8.270 nan 0.000 0.820 132 V N -1.759 118.056 119.914 -0.164 0.000 2.794 132 V HA -0.053 4.067 4.120 0.000 0.000 0.260 132 V C 1.018 177.089 176.094 -0.038 0.000 1.103 132 V CA 1.063 63.272 62.300 -0.152 0.000 1.125 132 V CB -1.223 30.427 31.823 -0.288 0.000 0.702 132 V HN 0.637 nan 8.190 nan 0.000 0.494 133 G N -0.013 108.772 108.800 -0.025 0.000 2.712 133 G HA2 -0.180 3.780 3.960 0.000 0.000 0.686 133 G HA3 -0.180 3.780 3.960 0.000 0.000 0.686 133 G C -0.177 174.786 174.900 0.105 0.000 1.321 133 G CA -0.014 45.102 45.100 0.026 0.000 0.813 133 G HN 0.375 nan 8.290 nan 0.000 0.599 134 D N 0.247 120.710 120.400 0.104 0.000 2.116 134 D HA -0.148 4.492 4.640 0.000 0.000 0.193 134 D C 1.925 178.341 176.300 0.193 0.000 0.998 134 D CA 1.487 55.584 54.000 0.162 0.000 0.836 134 D CB 0.056 40.922 40.800 0.109 0.000 0.951 134 D HN 0.553 nan 8.370 nan 0.000 0.449 135 E N 1.186 121.470 120.200 0.139 0.000 2.012 135 E HA -0.246 4.104 4.350 0.000 0.000 0.211 135 E C 2.237 178.951 176.600 0.190 0.000 1.029 135 E CA 1.328 57.808 56.400 0.132 0.000 0.867 135 E CB -0.456 29.303 29.700 0.097 0.000 0.790 135 E HN 0.168 nan 8.360 nan 0.000 0.482 136 A N 0.848 123.796 122.820 0.212 0.000 1.915 136 A HA -0.262 4.058 4.320 0.000 0.000 0.220 136 A C 2.187 180.075 177.584 0.506 0.000 1.198 136 A CA 2.164 54.392 52.037 0.319 0.000 0.647 136 A CB -1.092 18.061 19.000 0.255 0.000 0.825 136 A HN 0.406 nan 8.150 nan 0.000 0.456 137 F N 0.577 120.724 119.950 0.328 0.000 2.026 137 F HA -0.075 4.452 4.527 0.000 0.000 0.296 137 F C 2.717 178.648 175.800 0.218 0.000 1.133 137 F CA 1.232 59.434 58.000 0.336 0.000 1.188 137 F CB -1.025 38.103 39.000 0.213 0.000 0.968 137 F HN 0.273 nan 8.300 nan 0.000 0.476 138 A N -0.087 122.826 122.820 0.155 0.000 1.958 138 A HA -0.278 4.042 4.320 0.000 0.000 0.221 138 A C 2.008 179.591 177.584 -0.001 0.000 1.178 138 A CA 2.304 54.348 52.037 0.011 0.000 0.642 138 A CB -1.122 17.921 19.000 0.073 0.000 0.816 138 A HN 0.519 nan 8.150 nan 0.000 0.453 139 D N -1.554 118.894 120.400 0.080 0.000 2.144 139 D HA -0.086 4.554 4.640 0.000 0.000 0.200 139 D C 1.589 177.905 176.300 0.026 0.000 0.978 139 D CA 1.074 55.114 54.000 0.067 0.000 0.833 139 D CB -0.414 40.459 40.800 0.122 0.000 0.961 139 D HN 0.505 nan 8.370 nan 0.000 0.470 140 F N 1.258 121.114 119.950 -0.157 0.000 2.026 140 F HA -0.235 4.292 4.527 0.000 0.000 0.296 140 F C 1.993 177.637 175.800 -0.260 0.000 1.133 140 F CA 1.254 59.029 58.000 -0.374 0.000 1.188 140 F CB -0.299 38.096 39.000 -1.008 0.000 0.968 140 F HN -0.140 nan 8.300 nan 0.000 0.476 141 L N 0.867 121.981 121.223 -0.181 0.000 2.046 141 L HA -0.197 4.143 4.340 0.000 0.000 0.208 141 L C 2.337 179.093 176.870 -0.189 0.000 1.077 141 L CA 2.018 56.733 54.840 -0.208 0.000 0.747 141 L CB -1.520 40.390 42.059 -0.250 0.000 0.896 141 L HN 0.292 nan 8.230 nan 0.000 0.432 142 E N -0.052 120.061 120.200 -0.145 0.000 2.164 142 E HA -0.260 4.090 4.350 0.000 0.000 0.206 142 E C 2.144 178.667 176.600 -0.128 0.000 1.032 142 E CA 2.140 58.477 56.400 -0.106 0.000 0.832 142 E CB -0.506 29.156 29.700 -0.063 0.000 0.742 142 E HN 0.224 nan 8.360 nan 0.000 0.460 143 V N -1.425 118.391 119.914 -0.164 0.000 2.667 143 V HA 0.066 4.186 4.120 0.000 0.000 0.252 143 V C 1.734 177.673 176.094 -0.258 0.000 1.065 143 V CA 1.626 63.819 62.300 -0.177 0.000 1.083 143 V CB 0.228 31.963 31.823 -0.145 0.000 0.692 143 V HN 0.654 nan 8.190 nan 0.000 0.468 144 G N -2.860 105.754 108.800 -0.310 0.000 2.935 144 G HA2 -0.127 3.833 3.960 0.000 0.000 0.213 144 G HA3 -0.127 3.833 3.960 0.000 0.000 0.213 144 G C -0.030 174.634 174.900 -0.392 0.000 0.984 144 G CA -0.410 44.486 45.100 -0.339 0.000 0.790 144 G HN 0.359 nan 8.290 nan 0.000 0.538 145 Y N 2.388 122.446 120.300 -0.404 0.000 2.426 145 Y HA 0.436 4.986 4.550 0.000 0.000 0.344 145 Y C 1.510 177.298 175.900 -0.186 0.000 1.256 145 Y CA 1.044 58.893 58.100 -0.418 0.000 1.451 145 Y CB 0.859 38.649 38.460 -1.116 0.000 1.342 145 Y HN 0.190 nan 8.280 nan 0.000 0.600 146 T N -1.613 113.050 114.554 0.182 0.000 2.950 146 T HA 0.317 4.667 4.350 0.000 0.000 0.288 146 T C -2.287 172.556 174.700 0.239 0.000 1.035 146 T CA -2.433 59.754 62.100 0.145 0.000 1.028 146 T CB 1.814 70.740 68.868 0.097 0.000 1.109 146 T HN 0.245 nan 8.240 nan 0.000 0.514 147 P HA -0.042 nan 4.420 nan 0.000 0.221 147 P C 1.225 178.645 177.300 0.200 0.000 1.145 147 P CA 0.761 64.001 63.100 0.233 0.000 0.795 147 P CB 0.177 32.001 31.700 0.206 0.000 0.775 148 E N -0.306 119.989 120.200 0.158 0.000 2.072 148 E HA -0.171 4.179 4.350 0.000 0.000 0.190 148 E C 1.674 178.360 176.600 0.144 0.000 0.982 148 E CA 0.776 57.251 56.400 0.125 0.000 0.803 148 E CB -0.344 29.415 29.700 0.099 0.000 0.755 148 E HN 0.050 nan 8.360 nan 0.000 0.453 149 N N 1.091 119.917 118.700 0.209 0.000 2.094 149 N HA -0.215 4.525 4.740 0.000 0.000 0.191 149 N C 1.767 177.386 175.510 0.181 0.000 1.023 149 N CA 1.538 54.745 53.050 0.263 0.000 0.857 149 N CB -0.597 38.165 38.487 0.458 0.000 1.013 149 N HN 0.293 nan 8.380 nan 0.000 0.426 150 A N 1.091 123.968 122.820 0.095 0.000 1.940 150 A HA -0.089 4.231 4.320 0.000 0.000 0.219 150 A C 2.341 179.939 177.584 0.023 0.000 1.176 150 A CA 1.070 53.030 52.037 -0.128 0.000 0.631 150 A CB -0.617 18.393 19.000 0.017 0.000 0.814 150 A HN 0.257 nan 8.150 nan 0.000 0.446 151 L N -1.181 120.077 121.223 0.058 0.000 2.270 151 L HA -0.037 4.303 4.340 0.000 0.000 0.210 151 L C 1.372 178.263 176.870 0.035 0.000 1.104 151 L CA 0.774 55.635 54.840 0.036 0.000 0.804 151 L CB -0.382 41.701 42.059 0.040 0.000 0.937 151 L HN 0.214 nan 8.230 nan 0.000 0.450 152 D N -0.576 119.859 120.400 0.057 0.000 2.347 152 D HA -0.056 4.584 4.640 0.000 0.000 0.213 152 D C 2.158 178.490 176.300 0.054 0.000 0.985 152 D CA 0.555 54.588 54.000 0.055 0.000 0.879 152 D CB 0.425 41.270 40.800 0.075 0.000 0.919 152 D HN 0.044 nan 8.370 nan 0.000 0.526 153 V N -0.009 119.938 119.914 0.056 0.000 2.407 153 V HA -0.134 3.987 4.120 0.000 0.000 0.245 153 V C 2.512 178.618 176.094 0.021 0.000 1.041 153 V CA 0.730 63.064 62.300 0.056 0.000 1.040 153 V CB -0.209 31.668 31.823 0.091 0.000 0.671 153 V HN 0.050 nan 8.190 nan 0.000 0.455 154 V N 0.213 120.129 119.914 0.002 0.000 2.469 154 V HA -0.244 3.876 4.120 0.000 0.000 0.251 154 V C 2.402 178.482 176.094 -0.023 0.000 1.064 154 V CA 1.953 64.237 62.300 -0.027 0.000 1.066 154 V CB -0.606 31.196 31.823 -0.036 0.000 0.667 154 V HN 0.512 nan 8.190 nan 0.000 0.461 155 L N 1.428 122.647 121.223 -0.007 0.000 2.046 155 L HA 0.005 4.345 4.340 0.000 0.000 0.208 155 L C 2.339 179.202 176.870 -0.012 0.000 1.077 155 L CA 2.425 57.260 54.840 -0.009 0.000 0.747 155 L CB -1.326 40.734 42.059 0.003 0.000 0.896 155 L HN 0.248 nan 8.230 nan 0.000 0.432 156 G N -1.101 107.700 108.800 0.002 0.000 2.421 156 G HA2 -0.187 3.773 3.960 0.000 0.000 0.216 156 G HA3 -0.187 3.773 3.960 0.000 0.000 0.216 156 G C 1.526 176.417 174.900 -0.014 0.000 1.171 156 G CA 1.021 46.125 45.100 0.006 0.000 0.775 156 G HN 0.325 nan 8.290 nan 0.000 0.543 157 V N 0.781 120.680 119.914 -0.025 0.000 2.407 157 V HA -0.181 3.939 4.120 0.000 0.000 0.248 157 V C 3.009 179.058 176.094 -0.076 0.000 1.055 157 V CA 2.145 64.416 62.300 -0.049 0.000 1.049 157 V CB -0.308 31.482 31.823 -0.055 0.000 0.662 157 V HN 0.478 nan 8.190 nan 0.000 0.455 158 S N 0.030 115.690 115.700 -0.067 0.000 2.343 158 S HA -0.195 4.275 4.470 0.000 0.000 0.219 158 S C 1.995 176.545 174.600 -0.083 0.000 1.033 158 S CA 1.954 60.104 58.200 -0.082 0.000 1.014 158 S CB -0.412 62.754 63.200 -0.057 0.000 0.915 158 S HN 0.434 nan 8.310 nan 0.000 0.435 159 L N 1.894 123.090 121.223 -0.046 0.000 2.081 159 L HA -0.006 4.334 4.340 0.000 0.000 0.212 159 L C 2.328 179.201 176.870 0.006 0.000 1.080 159 L CA 2.216 57.048 54.840 -0.014 0.000 0.754 159 L CB -1.131 40.921 42.059 -0.012 0.000 0.893 159 L HN 0.362 nan 8.230 nan 0.000 0.433 160 A N -1.175 121.628 122.820 -0.029 0.000 1.968 160 A HA -0.127 4.193 4.320 0.000 0.000 0.217 160 A C 2.411 179.931 177.584 -0.107 0.000 1.169 160 A CA 1.405 53.426 52.037 -0.028 0.000 0.638 160 A CB -0.928 18.046 19.000 -0.043 0.000 0.812 160 A HN 0.645 nan 8.150 nan 0.000 0.446 161 S N -0.721 114.824 115.700 -0.258 0.000 2.515 161 S HA -0.027 4.443 4.470 0.000 0.000 0.231 161 S C 1.650 175.911 174.600 -0.565 0.000 0.987 161 S CA 1.137 58.923 58.200 -0.689 0.000 0.936 161 S CB -0.295 62.398 63.200 -0.845 0.000 0.766 161 S HN 0.416 nan 8.310 nan 0.000 0.528 162 L N 2.039 123.133 121.223 -0.216 0.000 2.121 162 L HA 0.149 4.489 4.340 0.000 0.000 0.200 162 L C 2.603 179.445 176.870 -0.047 0.000 1.077 162 L CA 1.590 56.373 54.840 -0.095 0.000 0.766 162 L CB -1.161 40.897 42.059 -0.001 0.000 0.931 162 L HN 0.557 nan 8.230 nan 0.000 0.452 163 C N -0.393 118.912 119.300 0.007 0.000 2.432 163 C HA -0.069 4.391 4.460 0.000 0.000 0.277 163 C C 2.373 177.373 174.990 0.017 0.000 1.249 163 C CA 0.933 59.933 59.018 -0.029 0.000 1.725 163 C CB -1.999 25.792 27.740 0.085 0.000 2.028 163 C HN 0.643 nan 8.230 nan 0.000 0.477 164 N N 0.393 119.139 118.700 0.076 0.000 2.043 164 N HA -0.157 4.583 4.740 0.000 0.000 0.193 164 N C 1.732 177.379 175.510 0.229 0.000 1.037 164 N CA 1.793 54.935 53.050 0.152 0.000 0.851 164 N CB -0.360 38.245 38.487 0.196 0.000 1.027 164 N HN 0.498 nan 8.380 nan 0.000 0.422 165 Y N 1.097 121.383 120.300 -0.023 0.000 2.224 165 Y HA -0.025 4.525 4.550 0.000 0.000 0.289 165 Y C 2.411 178.275 175.900 -0.061 0.000 1.146 165 Y CA 0.421 58.504 58.100 -0.029 0.000 1.182 165 Y CB -1.012 37.436 38.460 -0.020 0.000 0.983 165 Y HN 0.083 nan 8.280 nan 0.000 0.524 166 A N 0.380 123.236 122.820 0.059 0.000 1.855 166 A HA -0.223 4.097 4.320 0.000 0.000 0.215 166 A C 2.133 179.612 177.584 -0.174 0.000 1.191 166 A CA 1.796 53.766 52.037 -0.112 0.000 0.613 166 A CB -1.154 17.728 19.000 -0.196 0.000 0.829 166 A HN 0.569 nan 8.150 nan 0.000 0.442 167 N N 0.287 118.900 118.700 -0.145 0.000 2.060 167 N HA -0.150 4.590 4.740 0.000 0.000 0.195 167 N C 0.433 175.915 175.510 -0.047 0.000 1.028 167 N CA 1.008 53.981 53.050 -0.129 0.000 0.861 167 N CB -0.232 38.218 38.487 -0.062 0.000 1.029 167 N HN 0.473 nan 8.380 nan 0.000 0.428 171 D N 1.748 122.167 120.400 0.030 0.000 2.890 171 D HA -0.126 4.515 4.640 0.000 0.000 0.226 171 D C 0.121 176.429 176.300 0.014 0.000 1.207 171 D CA 1.529 55.544 54.000 0.026 0.000 0.764 171 D CB -1.283 39.539 40.800 0.037 0.000 0.948 171 D HN 0.499 nan 8.370 nan 0.000 0.404 172 T N 2.897 117.430 114.554 -0.035 0.000 2.902 172 T HA 0.345 4.695 4.350 0.000 0.000 0.301 172 T C -1.879 172.837 174.700 0.026 0.000 1.012 172 T CA -0.797 61.248 62.100 -0.092 0.000 1.151 172 T CB 0.994 69.667 68.868 -0.325 0.000 0.946 172 T HN 0.221 nan 8.240 nan 0.000 0.542 173 P HA 0.350 nan 4.420 nan 0.000 0.274 173 P C -0.394 177.066 177.300 0.267 0.000 1.237 173 P CA -0.561 62.611 63.100 0.121 0.000 0.793 173 P CB 0.518 32.264 31.700 0.077 0.000 0.977 174 I N 1.814 122.548 120.570 0.274 0.000 2.331 174 I HA 0.183 4.353 4.170 0.000 0.000 0.292 174 I C 0.323 176.559 176.117 0.197 0.000 0.998 174 I CA -0.752 60.739 61.300 0.318 0.000 1.267 174 I CB 0.649 38.716 38.000 0.112 0.000 1.386 174 I HN 0.276 nan 8.210 nan 0.000 0.476 175 N N 8.296 127.147 118.700 0.253 0.000 2.412 175 N HA 0.008 4.749 4.740 0.000 0.000 0.258 175 N C -1.819 173.675 175.510 -0.025 0.000 1.236 175 N CA -0.629 52.501 53.050 0.134 0.000 0.882 175 N CB 0.153 38.783 38.487 0.238 0.000 1.066 175 N HN 0.368 nan 8.380 nan 0.000 0.465 176 P HA -0.167 nan 4.420 nan 0.000 0.220 176 P C 0.379 177.561 177.300 -0.196 0.000 1.144 176 P CA 1.160 64.195 63.100 -0.108 0.000 0.800 176 P CB 0.253 31.899 31.700 -0.091 0.000 0.772 177 E N -1.262 118.752 120.200 -0.310 0.000 2.347 177 E HA -0.029 4.321 4.350 0.000 0.000 0.196 177 E C 1.411 177.838 176.600 -0.288 0.000 1.008 177 E CA 0.764 56.910 56.400 -0.423 0.000 0.852 177 E CB -0.413 28.691 29.700 -0.993 0.000 0.783 177 E HN 0.293 nan 8.360 nan 0.000 0.505 178 L N 0.137 121.236 121.223 -0.206 0.000 2.766 178 L HA 0.118 4.458 4.340 0.000 0.000 0.242 178 L C 1.591 178.338 176.870 -0.204 0.000 1.136 178 L CA -0.175 54.571 54.840 -0.157 0.000 0.933 178 L CB 0.176 42.174 42.059 -0.102 0.000 1.241 178 L HN -0.006 nan 8.230 nan 0.000 0.522 179 Q N 1.369 121.051 119.800 -0.197 0.000 2.112 179 Q HA -0.269 4.071 4.340 0.000 0.000 0.206 179 Q C 2.030 177.919 176.000 -0.185 0.000 0.987 179 Q CA 2.092 57.806 55.803 -0.149 0.000 0.858 179 Q CB -0.288 28.378 28.738 -0.120 0.000 0.905 179 Q HN 0.718 nan 8.270 nan 0.000 0.420 180 Q N -1.020 118.575 119.800 -0.342 0.000 2.439 180 Q HA -0.142 4.198 4.340 0.000 0.000 0.211 180 Q C 0.811 176.680 176.000 -0.218 0.000 0.978 180 Q CA 1.308 56.906 55.803 -0.341 0.000 0.897 180 Q CB -0.288 28.154 28.738 -0.493 0.000 0.956 180 Q HN 0.551 nan 8.270 nan 0.000 0.483 181 Y N 0.120 120.400 120.300 -0.034 0.000 2.467 181 Y HA 0.301 4.851 4.550 0.000 0.000 0.250 181 Y C 0.717 176.604 175.900 -0.023 0.000 1.155 181 Y CA -0.919 57.167 58.100 -0.023 0.000 1.249 181 Y CB 1.325 39.771 38.460 -0.023 0.000 1.146 181 Y HN -0.018 nan 8.280 nan 0.000 0.524 182 V N 2.432 122.394 119.914 0.079 0.000 2.488 182 V HA 0.021 4.141 4.120 0.000 0.000 0.277 182 V C 1.207 177.330 176.094 0.048 0.000 1.046 182 V CA -0.051 62.278 62.300 0.048 0.000 0.986 182 V CB 1.453 33.283 31.823 0.013 0.000 0.989 182 V HN 0.366 nan 8.190 nan 0.000 0.475 183 K N 4.422 124.852 120.400 0.050 0.000 2.211 183 K HA 0.016 4.336 4.320 0.000 0.000 0.204 183 K C 0.779 177.398 176.600 0.032 0.000 1.047 183 K CA 1.310 57.623 56.287 0.043 0.000 0.935 183 K CB -0.135 32.390 32.500 0.042 0.000 0.728 183 K HN 0.855 nan 8.250 nan 0.000 0.452 184 G N 0.000 108.818 108.800 0.031 0.000 5.446 184 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 184 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 184 G CA 0.000 45.115 45.100 0.025 0.000 0.502 184 G HN 0.000 nan 8.290 nan 0.000 0.925