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 3oh5_1_N DATA FIRST_RESID 1 DATA SEQUENCE MKTYVPKQVE PRWVLIDAEG KTLGRLATKI ATLLRGKHRP DWTPNVAMGD DATA SEQUENCE FVVVVNADKI RVTGKKLEQK IYTRYSGYPG GLKKIPLEKM LATHPERVLE DATA SEQUENCE HAVKGMLPKG PLGRRLFKRL KVYAGPDHPH QAQRPEKLE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.263 176.300 -0.062 0.000 1.140 1 M CA 0.000 55.283 55.300 -0.028 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.026 0.000 1.302 2 K N 1.101 121.440 120.400 -0.102 0.000 1.829 2 K HA 0.934 5.254 4.320 0.000 0.000 0.259 2 K C -1.025 175.350 176.600 -0.376 0.000 0.791 2 K CA -0.649 55.508 56.287 -0.216 0.000 0.608 2 K CB 1.563 33.922 32.500 -0.234 0.000 2.080 2 K HN 0.811 nan 8.250 nan 0.000 0.695 3 T N -1.811 112.224 114.554 -0.865 0.000 2.686 3 T HA 0.195 4.545 4.350 0.000 0.000 0.262 3 T C -1.348 172.262 174.700 -1.816 0.000 2.116 3 T CA -0.577 60.770 62.100 -1.255 0.000 0.935 3 T CB -0.111 68.539 68.868 -0.364 0.000 2.261 3 T HN 0.679 nan 8.240 nan 0.000 0.392 4 Y N -1.744 118.551 120.300 -0.009 0.000 2.493 4 Y HA 0.441 4.991 4.550 0.000 0.000 0.295 4 Y C 0.605 176.496 175.900 -0.015 0.000 0.999 4 Y CA -0.522 57.573 58.100 -0.008 0.000 1.010 4 Y CB 0.153 38.610 38.460 -0.005 0.000 1.402 4 Y HN 0.382 nan 8.280 nan 0.000 0.586 5 V N 4.816 124.802 119.914 0.120 0.000 2.814 5 V HA 0.027 4.147 4.120 0.000 0.000 0.307 5 V C -1.912 174.197 176.094 0.024 0.000 1.089 5 V CA -0.858 61.479 62.300 0.062 0.000 1.212 5 V CB 0.540 32.383 31.823 0.033 0.000 0.912 5 V HN 0.057 nan 8.190 nan 0.000 0.497 6 P HA 0.432 nan 4.420 nan 0.000 0.288 6 P C -1.301 175.994 177.300 -0.008 0.000 1.267 6 P CA -0.733 62.366 63.100 -0.002 0.000 0.815 6 P CB 0.682 32.373 31.700 -0.015 0.000 0.989 7 K N 1.192 121.591 120.400 -0.002 0.000 2.144 7 K HA 0.260 4.580 4.320 0.000 0.000 0.270 7 K C -0.028 176.572 176.600 0.001 0.000 1.005 7 K CA -0.897 55.389 56.287 -0.001 0.000 0.932 7 K CB 0.399 32.900 32.500 0.002 0.000 1.021 7 K HN 0.436 nan 8.250 nan 0.000 0.462 8 Q N 0.521 120.323 119.800 0.003 0.000 2.618 8 Q HA -0.019 4.321 4.340 0.000 0.000 0.344 8 Q C -0.382 175.630 176.000 0.019 0.000 1.073 8 Q CA -0.145 55.664 55.803 0.010 0.000 1.105 8 Q CB -0.549 28.197 28.738 0.014 0.000 1.028 8 Q HN 0.266 nan 8.270 nan 0.000 0.397 9 V N 0.900 120.829 119.914 0.026 0.000 2.630 9 V HA 0.277 4.397 4.120 0.000 0.000 0.305 9 V C 0.006 176.135 176.094 0.058 0.000 1.046 9 V CA -1.141 61.181 62.300 0.037 0.000 0.934 9 V CB 1.640 33.484 31.823 0.035 0.000 1.003 9 V HN 0.764 nan 8.190 nan 0.000 0.451 10 E N 4.803 125.041 120.200 0.064 0.000 2.324 10 E HA 0.303 4.653 4.350 0.000 0.000 0.271 10 E C -2.156 174.513 176.600 0.116 0.000 1.028 10 E CA -1.211 55.240 56.400 0.085 0.000 0.890 10 E CB 0.566 30.309 29.700 0.072 0.000 1.004 10 E HN 0.597 nan 8.360 nan 0.000 0.431 11 P HA 0.130 nan 4.420 nan 0.000 0.272 11 P C -1.023 176.415 177.300 0.230 0.000 1.230 11 P CA -0.234 62.994 63.100 0.213 0.000 0.788 11 P CB 0.671 32.575 31.700 0.340 0.000 0.949 12 R N 1.380 122.018 120.500 0.230 0.000 2.409 12 R HA 0.334 4.674 4.340 0.000 0.000 0.313 12 R C -0.723 175.737 176.300 0.266 0.000 0.953 12 R CA -0.591 55.660 56.100 0.253 0.000 0.849 12 R CB 0.398 30.814 30.300 0.193 0.000 1.171 12 R HN 0.352 nan 8.270 nan 0.000 0.458 13 W N 3.013 124.372 121.300 0.099 0.000 2.049 13 W HA 0.433 5.093 4.660 0.000 0.000 0.356 13 W C -0.067 176.501 176.519 0.081 0.000 1.323 13 W CA 0.191 57.603 57.345 0.111 0.000 1.336 13 W CB 0.609 30.085 29.460 0.027 0.000 1.176 13 W HN 0.201 nan 8.180 nan 0.000 0.623 14 V N 2.575 122.672 119.914 0.304 0.000 3.098 14 V HA 0.435 4.555 4.120 0.000 0.000 0.294 14 V C -1.810 174.355 176.094 0.117 0.000 1.351 14 V CA -1.204 61.188 62.300 0.152 0.000 0.999 14 V CB 2.157 34.021 31.823 0.069 0.000 1.104 14 V HN 0.351 nan 8.190 nan 0.000 0.438 15 L N 7.175 128.439 121.223 0.068 0.000 2.409 15 L HA 0.764 5.104 4.340 0.000 0.000 0.272 15 L C -1.179 175.710 176.870 0.032 0.000 0.980 15 L CA -0.355 54.505 54.840 0.034 0.000 0.826 15 L CB 1.508 43.574 42.059 0.011 0.000 1.268 15 L HN 0.829 nan 8.230 nan 0.000 0.407 16 I N 2.373 122.960 120.570 0.029 0.000 2.894 16 I HA 0.534 4.704 4.170 0.000 0.000 0.302 16 I C -1.845 174.294 176.117 0.036 0.000 1.188 16 I CA -0.497 60.818 61.300 0.024 0.000 1.014 16 I CB 2.807 40.809 38.000 0.004 0.000 1.242 16 I HN 0.650 nan 8.210 nan 0.000 0.430 17 D N 4.836 125.256 120.400 0.034 0.000 2.849 17 D HA 0.422 5.062 4.640 0.000 0.000 0.314 17 D C 0.204 176.522 176.300 0.030 0.000 1.210 17 D CA -0.148 53.878 54.000 0.042 0.000 0.756 17 D CB 1.050 41.881 40.800 0.051 0.000 1.222 17 D HN 0.698 nan 8.370 nan 0.000 0.521 18 A N 1.957 124.790 122.820 0.023 0.000 2.324 18 A HA 0.108 4.428 4.320 0.000 0.000 0.240 18 A C 1.770 179.366 177.584 0.021 0.000 1.347 18 A CA 0.545 52.593 52.037 0.018 0.000 1.036 18 A CB -0.788 18.219 19.000 0.012 0.000 0.917 18 A HN 0.613 nan 8.150 nan 0.000 0.519 19 E N -0.234 119.981 120.200 0.026 0.000 2.301 19 E HA -0.269 4.081 4.350 0.000 0.000 0.224 19 E C 1.455 178.068 176.600 0.021 0.000 1.092 19 E CA 2.259 58.675 56.400 0.026 0.000 0.913 19 E CB -0.696 29.021 29.700 0.028 0.000 0.776 19 E HN 0.404 nan 8.360 nan 0.000 0.465 20 G N -0.324 108.488 108.800 0.018 0.000 3.088 20 G HA2 0.036 3.996 3.960 0.000 0.000 0.217 20 G HA3 0.036 3.996 3.960 0.000 0.000 0.217 20 G C 0.282 175.191 174.900 0.015 0.000 1.159 20 G CA -0.413 44.696 45.100 0.016 0.000 0.760 20 G HN -0.046 nan 8.290 nan 0.000 0.550 21 K N 0.985 121.395 120.400 0.016 0.000 2.098 21 K HA 0.302 4.622 4.320 0.000 0.000 0.257 21 K C -0.127 176.483 176.600 0.017 0.000 0.999 21 K CA -0.151 56.144 56.287 0.014 0.000 0.924 21 K CB 0.935 33.442 32.500 0.011 0.000 1.028 21 K HN -0.069 nan 8.250 nan 0.000 0.466 22 T N 3.089 117.652 114.554 0.015 0.000 2.738 22 T HA 0.148 4.498 4.350 0.000 0.000 0.293 22 T C 0.584 175.297 174.700 0.021 0.000 0.913 22 T CA -0.459 61.651 62.100 0.018 0.000 1.103 22 T CB -0.401 68.475 68.868 0.013 0.000 0.880 22 T HN 0.410 nan 8.240 nan 0.000 0.526 23 L N 1.644 122.885 121.223 0.031 0.000 2.485 23 L HA 0.520 4.860 4.340 0.000 0.000 0.275 23 L C 1.141 178.032 176.870 0.036 0.000 1.207 23 L CA 0.311 55.174 54.840 0.037 0.000 0.855 23 L CB -0.145 41.948 42.059 0.056 0.000 1.114 23 L HN 0.779 nan 8.230 nan 0.000 0.485 24 G N 2.832 111.651 108.800 0.032 0.000 2.399 24 G HA2 -0.271 3.689 3.960 0.000 0.000 0.216 24 G HA3 -0.271 3.689 3.960 0.000 0.000 0.216 24 G C 1.219 176.127 174.900 0.013 0.000 1.096 24 G CA 0.357 45.473 45.100 0.027 0.000 0.650 24 G HN 0.717 nan 8.290 nan 0.000 0.512 25 R N -0.123 120.382 120.500 0.010 0.000 2.090 25 R HA 0.219 4.559 4.340 0.000 0.000 0.228 25 R C 2.618 178.917 176.300 -0.002 0.000 1.110 25 R CA 1.498 57.599 56.100 0.002 0.000 0.973 25 R CB -0.296 30.005 30.300 0.002 0.000 0.869 25 R HN 0.480 nan 8.270 nan 0.000 0.440 26 L N 0.746 121.971 121.223 0.003 0.000 2.027 26 L HA -0.003 4.337 4.340 0.000 0.000 0.206 26 L C 2.236 179.103 176.870 -0.004 0.000 1.074 26 L CA 1.951 56.790 54.840 -0.002 0.000 0.745 26 L CB -0.687 41.374 42.059 0.005 0.000 0.898 26 L HN 0.070 nan 8.230 nan 0.000 0.433 27 A N -1.560 121.264 122.820 0.007 0.000 1.933 27 A HA -0.218 4.102 4.320 0.000 0.000 0.218 27 A C 2.348 179.933 177.584 0.001 0.000 1.175 27 A CA 2.241 54.284 52.037 0.010 0.000 0.628 27 A CB -1.330 17.689 19.000 0.032 0.000 0.814 27 A HN 0.518 nan 8.150 nan 0.000 0.444 28 T N -0.250 114.302 114.554 -0.002 0.000 2.665 28 T HA -0.187 4.163 4.350 0.000 0.000 0.268 28 T C 1.936 176.619 174.700 -0.028 0.000 1.035 28 T CA 2.072 64.165 62.100 -0.013 0.000 1.151 28 T CB -0.261 68.599 68.868 -0.014 0.000 0.862 28 T HN 0.636 nan 8.240 nan 0.000 0.438 29 K N 0.445 120.826 120.400 -0.032 0.000 2.009 29 K HA -0.022 4.298 4.320 0.000 0.000 0.210 29 K C 2.191 178.755 176.600 -0.060 0.000 1.049 29 K CA 1.476 57.734 56.287 -0.049 0.000 0.929 29 K CB -0.402 32.071 32.500 -0.046 0.000 0.714 29 K HN 0.347 nan 8.250 nan 0.000 0.440 30 I N 1.404 121.944 120.570 -0.049 0.000 2.248 30 I HA -0.349 3.821 4.170 0.000 0.000 0.248 30 I C 2.572 178.656 176.117 -0.055 0.000 1.107 30 I CA 1.306 62.572 61.300 -0.057 0.000 1.373 30 I CB -0.493 37.479 38.000 -0.047 0.000 1.055 30 I HN 0.223 nan 8.210 nan 0.000 0.418 31 A N 0.549 123.348 122.820 -0.035 0.000 1.855 31 A HA -0.198 4.122 4.320 0.000 0.000 0.215 31 A C 2.383 179.945 177.584 -0.036 0.000 1.191 31 A CA 2.408 54.431 52.037 -0.024 0.000 0.613 31 A CB -1.228 17.766 19.000 -0.009 0.000 0.829 31 A HN 0.395 nan 8.150 nan 0.000 0.442 32 T N 0.407 114.929 114.554 -0.053 0.000 2.778 32 T HA -0.147 4.203 4.350 0.000 0.000 0.269 32 T C 1.664 176.356 174.700 -0.014 0.000 1.050 32 T CA 1.440 63.499 62.100 -0.069 0.000 1.137 32 T CB -0.251 68.572 68.868 -0.076 0.000 0.860 32 T HN 0.161 nan 8.240 nan 0.000 0.468 33 L N 0.175 121.370 121.223 -0.048 0.000 2.095 33 L HA 0.113 4.453 4.340 0.000 0.000 0.204 33 L C 2.201 179.100 176.870 0.049 0.000 1.080 33 L CA 1.139 55.940 54.840 -0.067 0.000 0.759 33 L CB -1.324 40.630 42.059 -0.174 0.000 0.914 33 L HN 0.210 nan 8.230 nan 0.000 0.439 34 L N -0.025 121.191 121.223 -0.012 0.000 1.970 34 L HA -0.137 4.203 4.340 0.000 0.000 0.212 34 L C 1.505 178.401 176.870 0.043 0.000 1.071 34 L CA 1.235 56.054 54.840 -0.035 0.000 0.751 34 L CB -1.025 40.999 42.059 -0.057 0.000 0.889 34 L HN 0.357 nan 8.230 nan 0.000 0.432 35 R N -0.456 120.103 120.500 0.097 0.000 2.594 35 R HA 0.320 4.660 4.340 0.000 0.000 0.272 35 R C 0.779 177.238 176.300 0.266 0.000 1.074 35 R CA 0.317 56.582 56.100 0.276 0.000 1.105 35 R CB -0.283 30.164 30.300 0.246 0.000 1.008 35 R HN 0.217 nan 8.270 nan 0.000 0.472 36 G N 1.702 110.830 108.800 0.547 0.000 3.414 36 G HA2 -0.054 3.906 3.960 0.000 0.000 0.258 36 G HA3 -0.054 3.906 3.960 0.000 0.000 0.258 36 G C 0.610 175.526 174.900 0.027 0.000 1.348 36 G CA -0.443 44.816 45.100 0.264 0.000 1.319 36 G HN 0.658 nan 8.290 nan 0.000 0.555 37 K N 0.468 120.730 120.400 -0.229 0.000 2.519 37 K HA -0.098 4.222 4.320 0.000 0.000 0.196 37 K C 2.103 178.598 176.600 -0.176 0.000 1.041 37 K CA 0.942 56.912 56.287 -0.529 0.000 0.954 37 K CB 0.034 32.143 32.500 -0.651 0.000 0.774 37 K HN 0.695 nan 8.250 nan 0.000 0.480 38 H N -0.467 118.547 119.070 -0.094 0.000 2.465 38 H HA 0.003 4.559 4.556 0.000 0.000 0.289 38 H C 0.683 176.018 175.328 0.011 0.000 1.022 38 H CA 0.058 56.080 56.048 -0.042 0.000 1.340 38 H CB -0.310 29.436 29.762 -0.026 0.000 1.437 38 H HN 0.023 nan 8.280 nan 0.000 0.539 39 R N 3.035 123.254 120.500 -0.467 0.000 2.490 39 R HA 0.125 4.465 4.340 0.000 0.000 0.280 39 R C -2.033 174.247 176.300 -0.033 0.000 1.077 39 R CA -1.306 54.659 56.100 -0.224 0.000 1.065 39 R CB 0.608 30.753 30.300 -0.257 0.000 1.003 39 R HN 0.046 nan 8.270 nan 0.000 0.470 40 P HA 0.117 nan 4.420 nan 0.000 0.256 40 P C -0.649 176.697 177.300 0.076 0.000 1.384 40 P CA 0.087 63.220 63.100 0.054 0.000 0.879 40 P CB 0.425 32.150 31.700 0.041 0.000 1.403 41 D N -1.175 119.267 120.400 0.069 0.000 2.249 41 D HA -0.066 4.574 4.640 0.000 0.000 0.205 41 D C 0.772 177.120 176.300 0.081 0.000 0.962 41 D CA 0.025 54.060 54.000 0.058 0.000 0.860 41 D CB -0.507 40.307 40.800 0.024 0.000 0.955 41 D HN 0.250 nan 8.370 nan 0.000 0.505 42 W N 2.655 123.919 121.300 -0.060 0.000 2.700 42 W HA -0.161 4.499 4.660 0.000 0.000 0.320 42 W C -1.016 175.476 176.519 -0.044 0.000 0.942 42 W CA 1.039 58.347 57.345 -0.061 0.000 1.117 42 W CB 0.158 29.578 29.460 -0.066 0.000 1.086 42 W HN -0.108 nan 8.180 nan 0.000 0.541 43 T N 7.367 121.310 114.554 -1.018 0.000 3.071 43 T HA 0.179 4.529 4.350 0.000 0.000 0.311 43 T C -1.674 172.298 174.700 -1.214 0.000 1.042 43 T CA -0.987 60.631 62.100 -0.803 0.000 1.028 43 T CB 2.191 70.822 68.868 -0.394 0.000 1.068 43 T HN 0.264 nan 8.240 nan 0.000 0.451 44 P HA -0.006 nan 4.420 nan 0.000 0.231 44 P C 0.622 177.708 177.300 -0.357 0.000 1.168 44 P CA 0.565 63.294 63.100 -0.619 0.000 0.779 44 P CB -0.033 31.595 31.700 -0.121 0.000 0.844 45 N N -1.125 117.398 118.700 -0.294 0.000 2.270 45 N HA 0.073 4.813 4.740 0.000 0.000 0.198 45 N C 1.157 176.569 175.510 -0.162 0.000 1.117 45 N CA -0.276 52.672 53.050 -0.169 0.000 0.845 45 N CB 0.275 38.691 38.487 -0.119 0.000 0.980 45 N HN -0.109 nan 8.380 nan 0.000 0.486 46 V N -0.331 119.445 119.914 -0.231 0.000 3.350 46 V HA 0.486 4.606 4.120 0.000 0.000 0.246 46 V C -0.178 175.829 176.094 -0.145 0.000 1.363 46 V CA 0.598 62.794 62.300 -0.173 0.000 1.162 46 V CB 0.176 31.890 31.823 -0.183 0.000 0.947 46 V HN 0.379 nan 8.190 nan 0.000 0.454 47 A N 1.657 124.365 122.820 -0.186 0.000 1.937 47 A HA -0.056 4.264 4.320 0.000 0.000 0.245 47 A C -0.184 177.358 177.584 -0.071 0.000 1.310 47 A CA 1.017 52.993 52.037 -0.101 0.000 0.668 47 A CB -1.935 17.026 19.000 -0.066 0.000 1.247 47 A HN 1.534 nan 8.150 nan 0.000 0.260 48 M N 0.275 119.849 119.600 -0.044 0.000 4.494 48 M HA 0.559 5.039 4.480 0.000 0.000 0.546 48 M C 0.212 176.541 176.300 0.049 0.000 2.065 48 M CA 0.281 55.578 55.300 -0.005 0.000 0.552 48 M CB 0.101 32.683 32.600 -0.030 0.000 1.463 48 M HN 1.652 nan 8.290 nan 0.000 0.596 49 G N -0.466 108.369 108.800 0.058 0.000 2.488 49 G HA2 0.624 4.584 3.960 0.000 0.000 0.318 49 G HA3 0.624 4.584 3.960 0.000 0.000 0.318 49 G C -0.826 174.108 174.900 0.056 0.000 1.188 49 G CA -0.571 44.597 45.100 0.114 0.000 0.944 49 G HN 0.335 nan 8.290 nan 0.000 0.495 50 D N -1.040 119.452 120.400 0.154 0.000 2.383 50 D HA -0.004 4.636 4.640 0.000 0.000 0.233 50 D C 0.695 176.918 176.300 -0.128 0.000 1.233 50 D CA 0.181 54.226 54.000 0.076 0.000 0.881 50 D CB 0.509 41.359 40.800 0.083 0.000 1.212 50 D HN 0.164 nan 8.370 nan 0.000 0.467 51 F N -0.072 119.646 119.950 -0.387 0.000 2.317 51 F HA 0.064 4.591 4.527 0.000 0.000 0.293 51 F C 0.595 176.131 175.800 -0.439 0.000 1.085 51 F CA 0.308 57.913 58.000 -0.659 0.000 1.390 51 F CB 0.388 38.389 39.000 -1.666 0.000 1.077 51 F HN 0.013 nan 8.300 nan 0.000 0.517 52 V N 1.371 121.227 119.914 -0.098 0.000 3.559 52 V HA -0.193 3.927 4.120 0.000 0.000 0.476 52 V C -0.679 175.402 176.094 -0.022 0.000 0.682 52 V CA -0.650 61.617 62.300 -0.055 0.000 1.988 52 V CB -1.790 29.966 31.823 -0.111 0.000 2.423 52 V HN -0.087 nan 8.190 nan 0.000 0.500 53 V N 6.000 125.951 119.914 0.062 0.000 2.667 53 V HA 0.791 4.911 4.120 0.000 0.000 0.308 53 V C -0.038 176.086 176.094 0.049 0.000 1.048 53 V CA -0.638 61.710 62.300 0.080 0.000 0.928 53 V CB 2.335 34.228 31.823 0.117 0.000 1.004 53 V HN 0.659 nan 8.190 nan 0.000 0.444 54 V N 4.360 124.319 119.914 0.076 0.000 2.488 54 V HA 0.387 4.507 4.120 0.000 0.000 0.293 54 V C -0.189 175.996 176.094 0.152 0.000 1.027 54 V CA -0.628 61.714 62.300 0.071 0.000 0.862 54 V CB 1.745 33.574 31.823 0.010 0.000 1.008 54 V HN 0.714 nan 8.190 nan 0.000 0.428 55 V N 1.819 121.829 119.914 0.160 0.000 3.036 55 V HA 0.524 4.644 4.120 0.000 0.000 0.308 55 V C 0.539 176.698 176.094 0.108 0.000 1.070 55 V CA -0.865 61.540 62.300 0.174 0.000 1.056 55 V CB 0.415 32.343 31.823 0.176 0.000 1.084 55 V HN 0.992 nan 8.190 nan 0.000 0.471 56 N N 0.331 119.089 118.700 0.095 0.000 2.586 56 N HA -0.144 4.596 4.740 0.000 0.000 0.282 56 N C 0.520 176.060 175.510 0.051 0.000 1.171 56 N CA 0.419 53.508 53.050 0.063 0.000 0.733 56 N CB -0.535 37.982 38.487 0.050 0.000 0.910 56 N HN 1.111 nan 8.380 nan 0.000 0.548 57 A N 2.455 125.303 122.820 0.046 0.000 3.051 57 A HA 0.069 4.389 4.320 0.000 0.000 0.187 57 A C 1.236 178.837 177.584 0.029 0.000 1.690 57 A CA 1.344 53.398 52.037 0.028 0.000 0.677 57 A CB -0.333 18.675 19.000 0.014 0.000 1.164 57 A HN 0.699 nan 8.150 nan 0.000 0.473 58 D N -0.502 119.913 120.400 0.025 0.000 4.016 58 D HA -0.403 4.237 4.640 0.000 0.000 0.232 58 D C 0.930 177.244 176.300 0.024 0.000 0.707 58 D CA 1.757 55.771 54.000 0.022 0.000 0.860 58 D CB -1.096 39.717 40.800 0.021 0.000 0.390 58 D HN 0.547 nan 8.370 nan 0.000 0.314 59 K N 0.535 120.949 120.400 0.023 0.000 3.768 59 K HA -0.294 4.026 4.320 0.000 0.000 0.283 59 K C 1.370 177.984 176.600 0.024 0.000 0.739 59 K CA 2.207 58.508 56.287 0.023 0.000 1.134 59 K CB -2.411 30.104 32.500 0.024 0.000 1.239 59 K HN 0.875 nan 8.250 nan 0.000 0.670 60 I N 2.251 122.837 120.570 0.026 0.000 3.359 60 I HA -0.213 3.957 4.170 0.000 0.000 0.356 60 I C 0.702 176.836 176.117 0.029 0.000 1.184 60 I CA 0.667 61.984 61.300 0.028 0.000 1.514 60 I CB -0.221 37.800 38.000 0.034 0.000 1.274 60 I HN 0.156 nan 8.210 nan 0.000 0.488 61 R N 4.816 125.332 120.500 0.026 0.000 2.546 61 R HA 0.765 5.105 4.340 0.000 0.000 0.266 61 R C -0.444 175.873 176.300 0.028 0.000 1.086 61 R CA -0.921 55.193 56.100 0.024 0.000 1.160 61 R CB 1.976 32.287 30.300 0.018 0.000 1.138 61 R HN 0.641 nan 8.270 nan 0.000 0.567 62 V N 1.015 120.945 119.914 0.025 0.000 2.817 62 V HA 0.165 4.285 4.120 0.000 0.000 0.303 62 V C 0.686 176.790 176.094 0.018 0.000 1.151 62 V CA -0.356 61.960 62.300 0.026 0.000 0.929 62 V CB 2.094 33.940 31.823 0.037 0.000 1.030 62 V HN 1.027 nan 8.190 nan 0.000 0.427 63 T N 4.092 118.654 114.554 0.013 0.000 6.226 63 T HA 0.129 4.479 4.350 0.000 0.000 0.387 63 T C 1.448 176.152 174.700 0.006 0.000 0.840 63 T CA 0.736 62.841 62.100 0.008 0.000 0.988 63 T CB -0.930 67.941 68.868 0.004 0.000 0.954 63 T HN 1.418 nan 8.240 nan 0.000 0.284 64 G N 1.606 110.407 108.800 0.002 0.000 1.947 64 G HA2 0.036 3.996 3.960 0.000 0.000 0.335 64 G HA3 0.036 3.996 3.960 0.000 0.000 0.335 64 G C 0.176 175.077 174.900 0.002 0.000 1.418 64 G CA 0.138 45.239 45.100 0.001 0.000 1.050 64 G HN 0.570 nan 8.290 nan 0.000 0.421 65 K N 1.239 121.639 120.400 -0.001 0.000 2.234 65 K HA 0.310 4.630 4.320 0.000 0.000 0.277 65 K C 0.057 176.657 176.600 -0.000 0.000 1.038 65 K CA -0.228 56.059 56.287 0.001 0.000 0.888 65 K CB 1.235 33.735 32.500 -0.000 0.000 1.091 65 K HN 0.435 nan 8.250 nan 0.000 0.467 66 K N 4.374 124.777 120.400 0.006 0.000 3.012 66 K HA 0.226 4.546 4.320 0.000 0.000 0.207 66 K C -0.009 176.603 176.600 0.020 0.000 1.130 66 K CA -0.299 55.992 56.287 0.008 0.000 1.021 66 K CB 0.532 33.039 32.500 0.012 0.000 0.736 66 K HN 0.339 nan 8.250 nan 0.000 0.448 67 L N 1.956 123.188 121.223 0.015 0.000 2.295 67 L HA 0.135 4.475 4.340 0.000 0.000 0.288 67 L C 0.549 177.427 176.870 0.013 0.000 1.079 67 L CA 0.200 55.050 54.840 0.016 0.000 0.830 67 L CB 0.029 42.095 42.059 0.011 0.000 1.200 67 L HN 0.377 nan 8.230 nan 0.000 0.438 68 E N 0.985 121.197 120.200 0.020 0.000 3.049 68 E HA -0.333 4.017 4.350 0.000 0.000 0.272 68 E C 1.029 177.631 176.600 0.004 0.000 1.051 68 E CA 0.704 57.113 56.400 0.015 0.000 0.813 68 E CB -0.341 29.365 29.700 0.011 0.000 1.409 68 E HN 0.722 nan 8.360 nan 0.000 0.454 69 Q N 0.301 120.101 119.800 -0.000 0.000 2.063 69 Q HA -0.011 4.329 4.340 0.000 0.000 0.194 69 Q C 1.079 177.059 176.000 -0.033 0.000 0.974 69 Q CA 0.773 56.568 55.803 -0.013 0.000 0.827 69 Q CB 0.040 28.771 28.738 -0.011 0.000 0.902 69 Q HN 0.051 nan 8.270 nan 0.000 0.462 70 K N 2.001 122.376 120.400 -0.042 0.000 2.336 70 K HA 0.130 4.450 4.320 0.000 0.000 0.290 70 K C -0.797 175.721 176.600 -0.136 0.000 1.067 70 K CA 0.244 56.466 56.287 -0.109 0.000 0.962 70 K CB -0.247 32.184 32.500 -0.116 0.000 1.008 70 K HN 0.020 nan 8.250 nan 0.000 0.467 71 I N 5.837 126.314 120.570 -0.156 0.000 2.362 71 I HA 0.150 4.320 4.170 0.000 0.000 0.289 71 I C -0.573 175.464 176.117 -0.133 0.000 0.994 71 I CA -1.132 60.117 61.300 -0.084 0.000 1.158 71 I CB 0.939 38.921 38.000 -0.029 0.000 1.315 71 I HN 0.546 nan 8.210 nan 0.000 0.451 72 Y N 5.551 125.875 120.300 0.040 0.000 2.627 72 Y HA 0.072 4.622 4.550 0.000 0.000 0.347 72 Y C 1.774 177.714 175.900 0.066 0.000 1.099 72 Y CA -0.000 58.134 58.100 0.057 0.000 1.408 72 Y CB 0.501 39.030 38.460 0.115 0.000 1.247 72 Y HN 0.613 nan 8.280 nan 0.000 0.506 73 T N 2.035 116.665 114.554 0.126 0.000 2.569 73 T HA -0.234 4.116 4.350 0.000 0.000 0.263 73 T C 1.770 176.596 174.700 0.211 0.000 1.074 73 T CA 1.665 63.833 62.100 0.114 0.000 1.176 73 T CB -0.056 68.844 68.868 0.054 0.000 0.863 73 T HN 0.647 nan 8.240 nan 0.000 0.410 74 R N -0.470 120.128 120.500 0.163 0.000 1.825 74 R HA -0.210 4.130 4.340 0.000 0.000 0.092 74 R C -0.031 176.340 176.300 0.118 0.000 0.933 74 R CA 2.076 58.256 56.100 0.134 0.000 1.545 74 R CB -1.883 28.550 30.300 0.222 0.000 0.619 74 R HN 0.500 nan 8.270 nan 0.000 0.573 75 Y N 1.054 121.360 120.300 0.010 0.000 2.518 75 Y HA 0.429 4.979 4.550 0.000 0.000 0.344 75 Y C 0.427 176.334 175.900 0.011 0.000 0.982 75 Y CA -1.034 57.070 58.100 0.008 0.000 1.234 75 Y CB 1.440 39.908 38.460 0.013 0.000 1.114 75 Y HN -0.028 nan 8.280 nan 0.000 0.515 76 S N 2.433 118.199 115.700 0.110 0.000 2.411 76 S HA 0.430 4.900 4.470 0.000 0.000 0.294 76 S C 1.222 175.877 174.600 0.092 0.000 1.115 76 S CA -0.103 58.150 58.200 0.089 0.000 1.071 76 S CB 0.244 63.478 63.200 0.056 0.000 0.967 76 S HN 0.964 nan 8.310 nan 0.000 0.488 77 G N 3.570 112.432 108.800 0.102 0.000 2.770 77 G HA2 -0.061 3.899 3.960 0.000 0.000 0.212 77 G HA3 -0.061 3.899 3.960 0.000 0.000 0.212 77 G C 0.600 175.601 174.900 0.168 0.000 1.357 77 G CA 1.754 46.895 45.100 0.068 0.000 0.837 77 G HN 1.083 nan 8.290 nan 0.000 0.610 78 Y N -1.444 118.872 120.300 0.026 0.000 2.792 78 Y HA 0.194 4.744 4.550 0.000 0.000 0.327 78 Y C -1.661 174.247 175.900 0.013 0.000 0.893 78 Y CA 0.298 58.407 58.100 0.016 0.000 0.923 78 Y CB -0.935 37.533 38.460 0.014 0.000 1.416 78 Y HN 0.397 nan 8.280 nan 0.000 0.554 79 P HA 0.661 nan 4.420 nan 0.000 0.322 79 P C 0.801 178.158 177.300 0.096 0.000 1.305 79 P CA 0.976 64.152 63.100 0.125 0.000 1.114 79 P CB 2.039 33.907 31.700 0.281 0.000 1.600 80 G N -0.507 108.362 108.800 0.115 0.000 3.771 80 G HA2 0.264 4.224 3.960 0.000 0.000 0.221 80 G HA3 0.264 4.224 3.960 0.000 0.000 0.221 80 G C 0.027 174.972 174.900 0.075 0.000 0.897 80 G CA -0.114 45.031 45.100 0.076 0.000 1.034 80 G HN 0.552 nan 8.290 nan 0.000 0.720 81 G N 1.046 109.901 108.800 0.092 0.000 2.814 81 G HA2 0.623 4.583 3.960 0.000 0.000 0.300 81 G HA3 0.623 4.583 3.960 0.000 0.000 0.300 81 G C 0.101 175.044 174.900 0.072 0.000 1.406 81 G CA -0.627 44.515 45.100 0.071 0.000 1.041 81 G HN 0.890 nan 8.290 nan 0.000 0.532 82 L N 0.666 121.924 121.223 0.059 0.000 3.036 82 L HA 0.459 4.799 4.340 0.000 0.000 0.237 82 L C 0.852 177.759 176.870 0.062 0.000 1.319 82 L CA -1.614 53.264 54.840 0.064 0.000 1.112 82 L CB -0.513 41.576 42.059 0.049 0.000 1.480 82 L HN 0.474 nan 8.230 nan 0.000 0.506 83 K N 2.996 123.429 120.400 0.056 0.000 2.427 83 K HA -0.132 4.188 4.320 0.000 0.000 0.262 83 K C -0.328 176.287 176.600 0.026 0.000 1.094 83 K CA 0.949 57.247 56.287 0.019 0.000 1.184 83 K CB 0.266 32.755 32.500 -0.019 0.000 0.796 83 K HN 0.746 nan 8.250 nan 0.000 0.491 84 K N 5.541 125.948 120.400 0.011 0.000 2.376 84 K HA 0.438 4.758 4.320 0.000 0.000 0.257 84 K C -0.574 176.035 176.600 0.016 0.000 0.939 84 K CA -0.842 55.464 56.287 0.031 0.000 0.809 84 K CB 1.077 33.598 32.500 0.036 0.000 1.121 84 K HN 0.383 nan 8.250 nan 0.000 0.425 85 I N 1.437 122.036 120.570 0.048 0.000 2.439 85 I HA 0.333 4.503 4.170 0.000 0.000 0.285 85 I C -2.474 173.728 176.117 0.141 0.000 1.021 85 I CA -2.722 58.607 61.300 0.049 0.000 1.091 85 I CB 1.774 39.764 38.000 -0.017 0.000 1.242 85 I HN 0.423 nan 8.210 nan 0.000 0.439 86 P HA 0.084 nan 4.420 nan 0.000 0.271 86 P C 1.036 178.434 177.300 0.163 0.000 1.216 86 P CA -0.312 62.852 63.100 0.106 0.000 0.776 86 P CB 1.883 33.614 31.700 0.052 0.000 0.881 87 L N 2.547 123.894 121.223 0.206 0.000 2.011 87 L HA -0.326 4.014 4.340 0.000 0.000 0.225 87 L C 2.338 179.292 176.870 0.140 0.000 1.084 87 L CA 2.089 57.080 54.840 0.251 0.000 0.791 87 L CB -0.526 41.642 42.059 0.181 0.000 0.898 87 L HN 0.479 nan 8.230 nan 0.000 0.440 88 E N -0.571 119.679 120.200 0.084 0.000 2.132 88 E HA -0.345 4.005 4.350 0.000 0.000 0.218 88 E C 2.179 178.800 176.600 0.036 0.000 1.058 88 E CA 1.904 58.333 56.400 0.048 0.000 0.882 88 E CB -0.264 29.455 29.700 0.031 0.000 0.774 88 E HN 0.388 nan 8.360 nan 0.000 0.467 89 K N 0.167 120.588 120.400 0.035 0.000 2.020 89 K HA -0.160 4.160 4.320 0.000 0.000 0.212 89 K C 2.167 178.758 176.600 -0.014 0.000 1.050 89 K CA 1.201 57.490 56.287 0.004 0.000 0.929 89 K CB -0.361 32.143 32.500 0.006 0.000 0.714 89 K HN 0.178 nan 8.250 nan 0.000 0.443 90 M N 0.696 120.306 119.600 0.016 0.000 2.088 90 M HA -0.216 4.264 4.480 0.000 0.000 0.256 90 M C 2.433 178.721 176.300 -0.020 0.000 1.071 90 M CA 1.606 56.901 55.300 -0.008 0.000 1.097 90 M CB -1.152 31.418 32.600 -0.049 0.000 1.315 90 M HN 0.097 nan 8.290 nan 0.000 0.406 91 L N -0.407 120.817 121.223 0.002 0.000 2.012 91 L HA -0.196 4.144 4.340 0.000 0.000 0.210 91 L C 2.715 179.570 176.870 -0.024 0.000 1.073 91 L CA 1.389 56.229 54.840 -0.000 0.000 0.748 91 L CB -1.037 41.034 42.059 0.020 0.000 0.891 91 L HN 0.315 nan 8.230 nan 0.000 0.431 92 A N -1.689 121.112 122.820 -0.031 0.000 1.986 92 A HA -0.174 4.146 4.320 0.000 0.000 0.220 92 A C 1.437 178.962 177.584 -0.099 0.000 1.171 92 A CA 2.100 54.107 52.037 -0.051 0.000 0.640 92 A CB -0.448 18.526 19.000 -0.044 0.000 0.811 92 A HN 0.393 nan 8.150 nan 0.000 0.451 93 T N -0.525 113.933 114.554 -0.160 0.000 3.011 93 T HA 0.433 4.783 4.350 0.000 0.000 0.303 93 T C -0.480 173.921 174.700 -0.499 0.000 0.997 93 T CA -0.031 61.860 62.100 -0.350 0.000 1.007 93 T CB 0.056 68.671 68.868 -0.421 0.000 1.017 93 T HN 0.748 nan 8.240 nan 0.000 0.443 94 H N 3.124 122.179 119.070 -0.025 0.000 2.387 94 H HA -0.089 4.467 4.556 0.000 0.000 0.315 94 H C -2.257 173.035 175.328 -0.060 0.000 0.955 94 H CA 0.239 56.266 56.048 -0.036 0.000 1.046 94 H CB -1.106 28.636 29.762 -0.035 0.000 1.615 94 H HN 0.521 nan 8.280 nan 0.000 0.346 95 P HA -0.125 nan 4.420 nan 0.000 0.231 95 P C 1.402 178.691 177.300 -0.017 0.000 1.168 95 P CA 0.991 64.092 63.100 0.002 0.000 0.779 95 P CB 0.264 31.967 31.700 0.004 0.000 0.844 96 E N 1.295 121.485 120.200 -0.015 0.000 2.209 96 E HA -0.187 4.163 4.350 0.000 0.000 0.196 96 E C 1.847 178.383 176.600 -0.108 0.000 0.993 96 E CA 0.880 57.246 56.400 -0.057 0.000 0.819 96 E CB -0.852 28.804 29.700 -0.074 0.000 0.745 96 E HN 0.367 nan 8.360 nan 0.000 0.477 97 R N 0.981 121.390 120.500 -0.150 0.000 2.081 97 R HA -0.065 4.275 4.340 0.000 0.000 0.235 97 R C 2.665 178.770 176.300 -0.325 0.000 1.131 97 R CA 1.370 57.273 56.100 -0.328 0.000 0.960 97 R CB -0.789 29.235 30.300 -0.460 0.000 0.856 97 R HN 0.060 nan 8.270 nan 0.000 0.436 98 V N 1.957 121.761 119.914 -0.183 0.000 2.277 98 V HA -0.297 3.823 4.120 0.000 0.000 0.253 98 V C 2.368 178.485 176.094 0.038 0.000 1.067 98 V CA 1.856 64.131 62.300 -0.042 0.000 1.047 98 V CB -0.608 31.235 31.823 0.034 0.000 0.649 98 V HN 0.364 nan 8.190 nan 0.000 0.447 99 L N -0.439 120.784 121.223 0.000 0.000 2.179 99 L HA -0.064 4.276 4.340 0.000 0.000 0.208 99 L C 2.599 179.488 176.870 0.031 0.000 1.096 99 L CA 1.611 56.464 54.840 0.022 0.000 0.779 99 L CB -0.498 41.556 42.059 -0.007 0.000 0.922 99 L HN 0.513 nan 8.230 nan 0.000 0.443 100 E N -0.800 119.394 120.200 -0.011 0.000 2.012 100 E HA -0.264 4.086 4.350 0.000 0.000 0.197 100 E C 1.999 178.732 176.600 0.222 0.000 1.007 100 E CA 1.317 57.769 56.400 0.088 0.000 0.816 100 E CB -0.285 29.434 29.700 0.033 0.000 0.762 100 E HN 0.496 nan 8.360 nan 0.000 0.451 101 H N 0.678 119.816 119.070 0.113 0.000 2.267 101 H HA -0.189 4.367 4.556 0.000 0.000 0.291 101 H C 2.197 177.598 175.328 0.122 0.000 1.094 101 H CA 1.590 57.697 56.048 0.099 0.000 1.227 101 H CB -0.982 28.855 29.762 0.124 0.000 1.351 101 H HN 0.285 nan 8.280 nan 0.000 0.483 102 A N 0.517 123.497 122.820 0.266 0.000 1.896 102 A HA -0.216 4.104 4.320 0.000 0.000 0.220 102 A C 2.957 180.622 177.584 0.136 0.000 1.206 102 A CA 2.805 54.946 52.037 0.173 0.000 0.647 102 A CB -1.092 17.988 19.000 0.133 0.000 0.828 102 A HN 0.262 nan 8.150 nan 0.000 0.455 103 V N 0.358 120.360 119.914 0.147 0.000 2.323 103 V HA -0.232 3.888 4.120 0.000 0.000 0.244 103 V C 2.546 178.753 176.094 0.187 0.000 1.041 103 V CA 2.300 64.680 62.300 0.133 0.000 1.025 103 V CB -0.728 31.148 31.823 0.088 0.000 0.656 103 V HN 0.785 nan 8.190 nan 0.000 0.451 104 K N 0.948 121.517 120.400 0.283 0.000 2.103 104 K HA -0.172 4.148 4.320 0.000 0.000 0.207 104 K C 2.078 178.706 176.600 0.045 0.000 1.048 104 K CA 1.892 58.266 56.287 0.145 0.000 0.930 104 K CB -0.704 31.671 32.500 -0.210 0.000 0.716 104 K HN 0.450 nan 8.250 nan 0.000 0.444 105 G N 1.024 109.863 108.800 0.064 0.000 2.462 105 G HA2 -0.196 3.764 3.960 0.000 0.000 0.220 105 G HA3 -0.196 3.764 3.960 0.000 0.000 0.220 105 G C 1.269 176.185 174.900 0.026 0.000 1.121 105 G CA 0.987 46.107 45.100 0.033 0.000 0.758 105 G HN 0.375 nan 8.290 nan 0.000 0.559 106 M N 0.054 119.678 119.600 0.041 0.000 2.404 106 M HA 0.416 4.896 4.480 0.000 0.000 0.271 106 M C -0.155 176.161 176.300 0.027 0.000 1.128 106 M CA 0.011 55.326 55.300 0.025 0.000 0.982 106 M CB 0.530 33.142 32.600 0.021 0.000 1.445 106 M HN -0.077 nan 8.290 nan 0.000 0.495 107 L N 2.816 124.064 121.223 0.041 0.000 2.357 107 L HA 0.462 4.802 4.340 0.000 0.000 0.273 107 L C -1.792 175.096 176.870 0.029 0.000 1.080 107 L CA -1.950 52.919 54.840 0.047 0.000 0.803 107 L CB 0.648 42.758 42.059 0.084 0.000 1.174 107 L HN -0.044 nan 8.230 nan 0.000 0.443 108 P HA 0.058 nan 4.420 nan 0.000 0.270 108 P C -0.320 176.988 177.300 0.014 0.000 1.223 108 P CA -0.403 62.715 63.100 0.029 0.000 0.785 108 P CB 0.556 32.288 31.700 0.053 0.000 0.923 109 K N 0.446 120.848 120.400 0.003 0.000 2.243 109 K HA 0.074 4.394 4.320 0.000 0.000 0.201 109 K C 1.276 177.868 176.600 -0.013 0.000 1.051 109 K CA 0.339 56.619 56.287 -0.012 0.000 0.970 109 K CB -0.706 31.786 32.500 -0.013 0.000 0.755 109 K HN 0.477 nan 8.250 nan 0.000 0.465 110 G N 2.359 111.158 108.800 -0.002 0.000 2.583 110 G HA2 0.106 4.066 3.960 0.000 0.000 0.275 110 G HA3 0.106 4.066 3.960 0.000 0.000 0.275 110 G C -1.707 173.190 174.900 -0.006 0.000 1.342 110 G CA -0.963 44.134 45.100 -0.004 0.000 1.030 110 G HN -0.069 nan 8.290 nan 0.000 0.520 111 P HA -0.122 nan 4.420 nan 0.000 0.215 111 P C 2.153 179.454 177.300 0.001 0.000 1.157 111 P CA 0.449 63.546 63.100 -0.004 0.000 0.874 111 P CB 0.033 31.730 31.700 -0.005 0.000 0.790 112 L N 0.061 121.284 121.223 0.000 0.000 1.989 112 L HA -0.091 4.249 4.340 0.000 0.000 0.211 112 L C 2.320 179.200 176.870 0.017 0.000 1.071 112 L CA 2.562 57.403 54.840 0.001 0.000 0.749 112 L CB -1.946 40.110 42.059 -0.005 0.000 0.890 112 L HN 0.011 nan 8.230 nan 0.000 0.431 113 G N -1.014 107.801 108.800 0.025 0.000 2.440 113 G HA2 -0.321 3.639 3.960 0.000 0.000 0.218 113 G HA3 -0.321 3.639 3.960 0.000 0.000 0.218 113 G C 1.845 176.773 174.900 0.046 0.000 1.154 113 G CA 0.789 45.912 45.100 0.039 0.000 0.767 113 G HN 0.390 nan 8.290 nan 0.000 0.552 114 R N -0.295 120.218 120.500 0.021 0.000 2.127 114 R HA -0.025 4.315 4.340 0.000 0.000 0.238 114 R C 2.665 179.007 176.300 0.069 0.000 1.134 114 R CA 1.331 57.445 56.100 0.023 0.000 0.975 114 R CB -0.153 30.145 30.300 -0.004 0.000 0.865 114 R HN 0.299 nan 8.270 nan 0.000 0.447 115 R N 0.119 120.644 120.500 0.041 0.000 2.075 115 R HA 0.008 4.348 4.340 0.000 0.000 0.226 115 R C 2.195 178.493 176.300 -0.002 0.000 1.114 115 R CA 0.820 56.934 56.100 0.022 0.000 0.972 115 R CB -0.026 30.274 30.300 -0.000 0.000 0.869 115 R HN 0.168 nan 8.270 nan 0.000 0.437 116 L N -0.293 120.930 121.223 -0.000 0.000 2.083 116 L HA -0.160 4.180 4.340 0.000 0.000 0.209 116 L C 2.202 179.042 176.870 -0.049 0.000 1.083 116 L CA 1.040 55.845 54.840 -0.058 0.000 0.752 116 L CB -0.498 41.553 42.059 -0.012 0.000 0.899 116 L HN 0.205 nan 8.230 nan 0.000 0.433 117 F N 1.209 121.105 119.950 -0.090 0.000 2.307 117 F HA -0.209 4.318 4.527 0.000 0.000 0.301 117 F C 2.310 178.052 175.800 -0.096 0.000 1.076 117 F CA 1.458 59.408 58.000 -0.083 0.000 1.383 117 F CB -0.122 38.847 39.000 -0.053 0.000 1.055 117 F HN -0.090 nan 8.300 nan 0.000 0.526 118 K N -0.096 120.289 120.400 -0.026 0.000 2.103 118 K HA -0.062 4.258 4.320 0.000 0.000 0.204 118 K C 1.929 178.403 176.600 -0.210 0.000 1.052 118 K CA 0.865 57.105 56.287 -0.079 0.000 0.945 118 K CB -0.133 32.379 32.500 0.020 0.000 0.722 118 K HN 0.164 nan 8.250 nan 0.000 0.443 119 R N 0.908 121.215 120.500 -0.320 0.000 2.285 119 R HA -0.023 4.317 4.340 0.000 0.000 0.213 119 R C 0.776 176.801 176.300 -0.458 0.000 1.068 119 R CA 0.335 56.080 56.100 -0.590 0.000 1.004 119 R CB -0.572 29.117 30.300 -1.019 0.000 0.873 119 R HN 0.134 nan 8.270 nan 0.000 0.467 120 L N 2.338 123.313 121.223 -0.413 0.000 2.290 120 L HA 0.219 4.559 4.340 0.000 0.000 0.284 120 L C -0.729 175.930 176.870 -0.352 0.000 1.078 120 L CA -0.084 54.526 54.840 -0.383 0.000 0.815 120 L CB 0.979 42.747 42.059 -0.485 0.000 1.162 120 L HN -0.177 nan 8.230 nan 0.000 0.435 121 K N 5.767 126.020 120.400 -0.245 0.000 2.507 121 K HA 0.442 4.762 4.320 0.000 0.000 0.253 121 K C -1.048 175.321 176.600 -0.385 0.000 0.969 121 K CA -0.512 55.589 56.287 -0.310 0.000 0.908 121 K CB 1.848 34.258 32.500 -0.150 0.000 1.127 121 K HN 0.411 nan 8.250 nan 0.000 0.437 122 V N 4.542 124.119 119.914 -0.562 0.000 2.398 122 V HA 0.437 4.557 4.120 0.000 0.000 0.286 122 V C -1.072 174.664 176.094 -0.597 0.000 1.026 122 V CA -0.721 61.334 62.300 -0.409 0.000 0.868 122 V CB 0.596 32.261 31.823 -0.263 0.000 0.982 122 V HN 0.528 nan 8.190 nan 0.000 0.443 123 Y N 1.974 122.256 120.300 -0.030 0.000 2.462 123 Y HA 0.651 5.201 4.550 0.000 0.000 0.346 123 Y C 0.481 176.385 175.900 0.007 0.000 0.976 123 Y CA -1.008 57.088 58.100 -0.006 0.000 1.044 123 Y CB 1.850 40.320 38.460 0.017 0.000 1.230 123 Y HN 0.616 nan 8.280 nan 0.000 0.455 124 A N 2.512 125.419 122.820 0.145 0.000 2.785 124 A HA 0.441 4.761 4.320 0.000 0.000 0.294 124 A C 0.920 178.564 177.584 0.099 0.000 1.597 124 A CA 0.416 52.509 52.037 0.093 0.000 1.283 124 A CB -1.213 17.824 19.000 0.062 0.000 1.088 124 A HN 0.953 nan 8.150 nan 0.000 0.568 125 G N 2.698 111.559 108.800 0.102 0.000 2.479 125 G HA2 0.384 4.344 3.960 0.000 0.000 0.275 125 G HA3 0.384 4.344 3.960 0.000 0.000 0.275 125 G C -1.583 173.345 174.900 0.046 0.000 1.421 125 G CA -0.532 44.618 45.100 0.084 0.000 1.059 125 G HN 0.527 nan 8.290 nan 0.000 0.535 126 P HA 0.172 nan 4.420 nan 0.000 0.329 126 P C -0.852 176.449 177.300 0.002 0.000 1.319 126 P CA -0.238 62.883 63.100 0.035 0.000 0.742 126 P CB 0.365 32.076 31.700 0.019 0.000 1.564 127 D N -0.882 119.490 120.400 -0.046 0.000 5.989 127 D HA -0.100 4.540 4.640 0.000 0.000 0.236 127 D C -0.196 175.963 176.300 -0.234 0.000 1.693 127 D CA 0.397 54.284 54.000 -0.188 0.000 1.470 127 D CB -1.114 39.601 40.800 -0.141 0.000 0.653 127 D HN 0.672 nan 8.370 nan 0.000 0.358 128 H N -0.277 118.653 119.070 -0.233 0.000 2.369 128 H HA 0.324 4.880 4.556 0.000 0.000 0.228 128 H C -2.669 172.418 175.328 -0.400 0.000 1.548 128 H CA -1.914 53.786 56.048 -0.581 0.000 1.275 128 H CB 0.071 29.619 29.762 -0.356 0.000 1.549 128 H HN 0.021 nan 8.280 nan 0.000 0.542 129 P HA -0.098 nan 4.420 nan 0.000 0.250 129 P C 0.615 177.908 177.300 -0.011 0.000 1.161 129 P CA 1.210 64.205 63.100 -0.175 0.000 0.863 129 P CB -0.084 31.542 31.700 -0.123 0.000 0.827 130 H N 1.499 120.517 119.070 -0.087 0.000 1.812 130 H HA -0.009 4.547 4.556 0.000 0.000 0.117 130 H C -1.047 174.291 175.328 0.017 0.000 0.971 130 H CA -0.073 55.974 56.048 -0.002 0.000 0.422 130 H CB -0.411 29.371 29.762 0.034 0.000 0.364 130 H HN 0.411 nan 8.280 nan 0.000 0.220 131 Q N 1.026 120.904 119.800 0.130 0.000 2.307 131 Q HA 0.711 5.051 4.340 0.000 0.000 0.262 131 Q C -0.611 175.286 176.000 -0.171 0.000 0.961 131 Q CA 0.023 55.791 55.803 -0.058 0.000 0.882 131 Q CB 1.648 30.506 28.738 0.200 0.000 1.264 131 Q HN 0.403 nan 8.270 nan 0.000 0.446 132 A N 4.004 126.603 122.820 -0.369 0.000 3.214 132 A HA 0.281 4.601 4.320 0.000 0.000 0.304 132 A C -0.062 177.303 177.584 -0.365 0.000 0.969 132 A CA -0.119 51.743 52.037 -0.291 0.000 0.986 132 A CB 0.269 19.102 19.000 -0.279 0.000 1.073 132 A HN 0.887 nan 8.150 nan 0.000 0.487 133 Q N 0.153 119.765 119.800 -0.313 0.000 1.392 133 Q HA 0.010 4.350 4.340 0.000 0.000 0.141 133 Q C 0.074 176.036 176.000 -0.063 0.000 0.677 133 Q CA -0.095 55.579 55.803 -0.214 0.000 0.649 133 Q CB 0.131 28.675 28.738 -0.322 0.000 1.133 133 Q HN 0.811 nan 8.270 nan 0.000 0.340 134 R N 1.704 122.186 120.500 -0.031 0.000 3.752 134 R HA -0.060 4.280 4.340 0.000 0.000 0.227 134 R C -2.545 173.794 176.300 0.065 0.000 0.592 134 R CA 0.175 56.299 56.100 0.041 0.000 0.981 134 R CB -0.518 29.804 30.300 0.036 0.000 0.973 134 R HN -0.088 nan 8.270 nan 0.000 0.330 135 P HA 0.179 nan 4.420 nan 0.000 0.228 135 P C -1.304 176.035 177.300 0.065 0.000 1.714 135 P CA -0.688 62.457 63.100 0.075 0.000 1.253 135 P CB 1.554 33.309 31.700 0.092 0.000 1.486 136 E N 3.562 123.794 120.200 0.054 0.000 2.406 136 E HA 0.008 4.358 4.350 0.000 0.000 0.258 136 E C -0.286 176.334 176.600 0.032 0.000 1.043 136 E CA 0.112 56.539 56.400 0.044 0.000 0.929 136 E CB 0.471 30.198 29.700 0.045 0.000 0.969 136 E HN 0.194 nan 8.360 nan 0.000 0.462 137 K N 3.815 124.228 120.400 0.023 0.000 2.090 137 K HA 0.332 4.652 4.320 0.000 0.000 0.250 137 K C -0.473 176.129 176.600 0.004 0.000 1.004 137 K CA -0.714 55.577 56.287 0.006 0.000 0.919 137 K CB 0.740 33.230 32.500 -0.016 0.000 1.045 137 K HN 0.459 nan 8.250 nan 0.000 0.471 138 L N 2.380 123.602 121.223 -0.002 0.000 2.433 138 L HA 0.311 4.651 4.340 0.000 0.000 0.256 138 L C -0.291 176.575 176.870 -0.008 0.000 1.063 138 L CA 0.224 55.064 54.840 -0.000 0.000 0.922 138 L CB 1.396 43.458 42.059 0.006 0.000 1.238 138 L HN 0.905 nan 8.230 nan 0.000 0.466 139 E N 0.000 120.192 120.200 -0.013 0.000 2.725 139 E HA 0.000 4.350 4.350 0.000 0.000 0.291 139 E CA 0.000 nan 56.400 nan 0.000 0.976 139 E CB 0.000 nan 29.700 nan 0.000 0.812 139 E HN 0.000 nan 8.360 nan 0.000 0.440