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 1fr5_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASNFEEFVLV DNGGTGDVKV APSNFANGVA EWISSNSRSQ AYKVTCSVRQ DATA SEQUENCE SSANNRKYTV KVEVPKVATX XXXGVELPVA AWRSYMNMEL TIPVFATNDD DATA SEQUENCE CALIVKALQG TFKTGNPIAT AIAANSGIY 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 0.000 177.618 177.584 0.057 0.000 1.274 1 A CA 0.000 52.063 52.037 0.044 0.000 0.836 1 A CB 0.000 19.022 19.000 0.037 0.000 0.831 2 S N 0.935 116.676 115.700 0.068 0.000 2.693 2 S HA 0.672 5.142 4.470 0.000 0.000 0.276 2 S C 0.578 175.237 174.600 0.098 0.000 1.192 2 S CA 0.085 58.342 58.200 0.094 0.000 0.994 2 S CB 1.233 64.504 63.200 0.118 0.000 1.012 2 S HN 1.192 nan 8.310 nan 0.000 0.550 3 N N -1.023 117.751 118.700 0.123 0.000 2.143 3 N HA 0.100 4.840 4.740 0.000 0.000 0.222 3 N C -0.668 174.982 175.510 0.233 0.000 1.264 3 N CA -0.371 52.755 53.050 0.128 0.000 0.897 3 N CB -0.035 38.500 38.487 0.081 0.000 1.092 3 N HN 0.481 nan 8.380 nan 0.000 0.516 4 F N 2.313 122.273 119.950 0.016 0.000 2.660 4 F HA 0.482 5.009 4.527 0.000 0.000 0.342 4 F C -0.015 175.823 175.800 0.063 0.000 1.195 4 F CA -1.402 56.582 58.000 -0.027 0.000 1.300 4 F CB -0.839 38.013 39.000 -0.246 0.000 1.616 4 F HN -0.013 nan 8.300 nan 0.000 0.592 5 E N 0.902 121.345 120.200 0.405 0.000 2.243 5 E HA 0.263 4.613 4.350 0.000 0.000 0.260 5 E C -0.430 176.465 176.600 0.492 0.000 0.985 5 E CA -0.808 55.759 56.400 0.278 0.000 0.858 5 E CB 1.226 31.044 29.700 0.197 0.000 1.210 5 E HN 0.524 nan 8.360 nan 0.000 0.411 6 E N 0.788 121.168 120.200 0.300 0.000 2.392 6 E HA 0.375 4.725 4.350 0.000 0.000 0.259 6 E C -0.671 176.132 176.600 0.338 0.000 1.108 6 E CA -0.455 56.122 56.400 0.296 0.000 0.916 6 E CB 0.568 30.319 29.700 0.086 0.000 0.989 6 E HN 0.336 nan 8.360 nan 0.000 0.432 7 F N -1.354 118.612 119.950 0.026 0.000 2.719 7 F HA 0.380 4.907 4.527 -0.000 0.000 0.309 7 F C -1.469 174.280 175.800 -0.086 0.000 1.138 7 F CA -1.612 56.363 58.000 -0.041 0.000 0.943 7 F CB 0.853 39.805 39.000 -0.079 0.000 1.304 7 F HN 0.320 nan 8.300 nan 0.000 0.445 8 V N 4.066 123.967 119.914 -0.022 0.000 2.455 8 V HA 0.279 4.399 4.120 0.000 0.000 0.273 8 V C 0.196 176.224 176.094 -0.110 0.000 1.045 8 V CA -0.123 62.090 62.300 -0.144 0.000 0.976 8 V CB 0.971 32.757 31.823 -0.062 0.000 0.993 8 V HN 0.984 nan 8.190 nan 0.000 0.475 9 L N 7.479 128.520 121.223 -0.304 0.000 2.416 9 L HA 0.409 4.749 4.340 0.000 0.000 0.216 9 L C 0.415 177.197 176.870 -0.146 0.000 1.098 9 L CA 1.344 56.067 54.840 -0.196 0.000 0.840 9 L CB 0.493 42.346 42.059 -0.343 0.000 0.981 9 L HN 0.517 nan 8.230 nan 0.000 0.462 10 V N 1.432 121.233 119.914 -0.189 0.000 2.385 10 V HA 0.284 4.404 4.120 0.000 0.000 0.277 10 V C -0.923 175.110 176.094 -0.103 0.000 1.012 10 V CA -0.910 61.304 62.300 -0.143 0.000 0.832 10 V CB 0.882 32.582 31.823 -0.205 0.000 1.028 10 V HN 0.057 nan 8.190 nan 0.000 0.436 11 D N 3.567 123.932 120.400 -0.059 0.000 2.342 11 D HA 0.120 4.760 4.640 0.000 0.000 0.260 11 D C 0.563 176.841 176.300 -0.036 0.000 1.278 11 D CA 0.382 54.356 54.000 -0.043 0.000 0.910 11 D CB 0.666 41.453 40.800 -0.022 0.000 1.079 11 D HN 0.391 nan 8.370 nan 0.000 0.496 12 N N 2.330 121.005 118.700 -0.041 0.000 2.328 12 N HA 0.234 4.974 4.740 0.000 0.000 0.247 12 N C 1.087 176.583 175.510 -0.023 0.000 1.165 12 N CA 0.388 53.419 53.050 -0.030 0.000 0.873 12 N CB 0.963 39.429 38.487 -0.036 0.000 1.125 12 N HN 0.658 nan 8.380 nan 0.000 0.513 13 G N 0.092 108.880 108.800 -0.021 0.000 3.079 13 G HA2 -0.271 3.689 3.960 0.000 0.000 0.214 13 G HA3 -0.271 3.689 3.960 0.000 0.000 0.214 13 G C 0.702 175.591 174.900 -0.018 0.000 1.335 13 G CA 0.303 45.394 45.100 -0.016 0.000 0.822 13 G HN 0.677 nan 8.290 nan 0.000 0.545 14 G N -1.768 107.019 108.800 -0.021 0.000 4.142 14 G HA2 0.411 4.371 3.960 0.000 0.000 0.200 14 G HA3 0.411 4.371 3.960 0.000 0.000 0.200 14 G C 0.428 175.313 174.900 -0.024 0.000 0.811 14 G CA 1.043 46.130 45.100 -0.022 0.000 0.855 14 G HN 1.838 nan 8.290 nan 0.000 0.455 15 T N -0.477 114.064 114.554 -0.022 0.000 3.316 15 T HA 0.530 4.880 4.350 0.000 0.000 0.341 15 T C 1.116 175.801 174.700 -0.026 0.000 1.397 15 T CA 0.242 62.329 62.100 -0.021 0.000 1.085 15 T CB 0.521 69.380 68.868 -0.015 0.000 1.160 15 T HN 1.758 nan 8.240 nan 0.000 0.694 16 G N 2.124 110.903 108.800 -0.034 0.000 2.141 16 G HA2 -0.164 3.796 3.960 0.000 0.000 0.195 16 G HA3 -0.164 3.796 3.960 0.000 0.000 0.195 16 G C -0.449 174.412 174.900 -0.064 0.000 1.012 16 G CA -0.777 44.298 45.100 -0.042 0.000 0.696 16 G HN 0.678 nan 8.290 nan 0.000 0.508 17 D N -0.208 120.148 120.400 -0.074 0.000 2.443 17 D HA 0.335 4.975 4.640 0.000 0.000 0.239 17 D C 0.696 176.902 176.300 -0.157 0.000 1.136 17 D CA 0.117 54.054 54.000 -0.104 0.000 0.879 17 D CB 1.726 42.472 40.800 -0.091 0.000 1.195 17 D HN 0.101 nan 8.370 nan 0.000 0.443 18 V N 3.134 122.905 119.914 -0.238 0.000 2.334 18 V HA 0.103 4.223 4.120 0.000 0.000 0.267 18 V C 0.660 176.539 176.094 -0.357 0.000 1.040 18 V CA -0.389 61.688 62.300 -0.371 0.000 0.866 18 V CB 0.560 31.956 31.823 -0.711 0.000 1.019 18 V HN 0.296 nan 8.190 nan 0.000 0.468 19 K N 3.378 123.611 120.400 -0.278 0.000 2.118 19 K HA 0.723 5.043 4.320 0.000 0.000 0.267 19 K C -1.129 175.280 176.600 -0.318 0.000 0.991 19 K CA -0.456 55.666 56.287 -0.275 0.000 0.916 19 K CB 1.897 34.296 32.500 -0.169 0.000 1.041 19 K HN 0.433 nan 8.250 nan 0.000 0.455 20 V N 2.202 121.853 119.914 -0.437 0.000 2.709 20 V HA 0.676 4.796 4.120 0.000 0.000 0.308 20 V C -1.089 174.894 176.094 -0.186 0.000 1.062 20 V CA -0.550 61.531 62.300 -0.365 0.000 0.901 20 V CB 1.746 33.239 31.823 -0.551 0.000 1.003 20 V HN 0.966 nan 8.190 nan 0.000 0.425 21 A N 6.590 129.425 122.820 0.024 0.000 2.423 21 A HA 0.973 5.293 4.320 0.000 0.000 0.304 21 A C -2.984 174.665 177.584 0.108 0.000 1.104 21 A CA -2.102 50.005 52.037 0.116 0.000 0.757 21 A CB 1.937 20.935 19.000 -0.004 0.000 1.313 21 A HN 0.612 nan 8.150 nan 0.000 0.423 22 P HA 0.035 nan 4.420 nan 0.000 0.261 22 P C 0.539 177.626 177.300 -0.354 0.000 1.183 22 P CA 0.881 63.565 63.100 -0.694 0.000 0.761 22 P CB 0.876 31.834 31.700 -1.237 0.000 0.785 23 S N 1.707 117.276 115.700 -0.219 0.000 2.741 23 S HA 0.218 4.688 4.470 0.000 0.000 0.245 23 S C 0.378 174.957 174.600 -0.035 0.000 1.083 23 S CA -0.021 58.131 58.200 -0.080 0.000 0.873 23 S CB 0.016 63.223 63.200 0.012 0.000 0.814 23 S HN 0.473 nan 8.310 nan 0.000 0.476 24 N N -0.712 118.002 118.700 0.024 0.000 2.745 24 N HA 0.454 5.194 4.740 0.000 0.000 0.256 24 N C -1.741 173.931 175.510 0.270 0.000 1.268 24 N CA -0.612 52.508 53.050 0.118 0.000 0.887 24 N CB 1.346 39.893 38.487 0.100 0.000 1.575 24 N HN 0.031 nan 8.380 nan 0.000 0.496 25 F N 1.587 121.585 119.950 0.081 0.000 2.837 25 F HA 0.604 5.131 4.527 0.000 0.000 0.328 25 F C -0.067 175.742 175.800 0.014 0.000 1.173 25 F CA -0.520 57.515 58.000 0.060 0.000 1.160 25 F CB -0.315 38.761 39.000 0.126 0.000 1.115 25 F HN 0.600 nan 8.300 nan 0.000 0.512 26 A N 1.053 123.960 122.820 0.144 0.000 2.483 26 A HA 0.285 4.605 4.320 0.000 0.000 0.238 26 A C 1.010 178.590 177.584 -0.007 0.000 1.070 26 A CA 0.541 52.585 52.037 0.012 0.000 0.770 26 A CB -0.071 18.947 19.000 0.030 0.000 1.008 26 A HN 0.507 nan 8.150 nan 0.000 0.497 27 N N -0.055 118.601 118.700 -0.074 0.000 2.741 27 N HA -0.211 4.529 4.740 0.000 0.000 0.251 27 N C 0.810 176.279 175.510 -0.068 0.000 1.112 27 N CA 2.371 55.385 53.050 -0.060 0.000 0.750 27 N CB -1.608 36.875 38.487 -0.008 0.000 1.119 27 N HN 2.165 nan 8.380 nan 0.000 0.561 28 G N -1.095 107.598 108.800 -0.179 0.000 2.221 28 G HA2 -0.214 3.746 3.960 0.000 0.000 0.265 28 G HA3 -0.214 3.746 3.960 0.000 0.000 0.265 28 G C 0.039 175.064 174.900 0.208 0.000 1.041 28 G CA 0.652 45.677 45.100 -0.124 0.000 0.807 28 G HN 1.332 nan 8.290 nan 0.000 0.502 29 V N -2.990 117.088 119.914 0.272 0.000 2.376 29 V HA 0.900 5.020 4.120 0.000 0.000 0.287 29 V C 0.448 176.677 176.094 0.225 0.000 1.015 29 V CA -0.753 61.677 62.300 0.217 0.000 0.834 29 V CB 1.125 33.033 31.823 0.142 0.000 1.001 29 V HN 1.670 nan 8.190 nan 0.000 0.428 30 A N 3.957 126.757 122.820 -0.032 0.000 2.488 30 A HA 0.568 4.888 4.320 0.000 0.000 0.249 30 A C 0.186 177.740 177.584 -0.050 0.000 1.083 30 A CA 0.011 51.757 52.037 -0.485 0.000 0.768 30 A CB 0.310 18.610 19.000 -1.167 0.000 1.017 30 A HN 1.070 nan 8.150 nan 0.000 0.496 31 E N 2.440 122.660 120.200 0.033 0.000 2.248 31 E HA 0.486 4.836 4.350 0.000 0.000 0.267 31 E C -1.607 175.153 176.600 0.266 0.000 0.877 31 E CA -0.562 55.990 56.400 0.254 0.000 0.759 31 E CB 1.221 31.035 29.700 0.189 0.000 1.182 31 E HN 0.764 nan 8.360 nan 0.000 0.418 32 W N 5.576 126.988 121.300 0.186 0.000 2.915 32 W HA 0.417 5.077 4.660 -0.000 0.000 0.337 32 W C -0.259 176.285 176.519 0.043 0.000 1.102 32 W CA -0.781 56.634 57.345 0.117 0.000 1.224 32 W CB 1.910 31.468 29.460 0.164 0.000 1.416 32 W HN 0.437 nan 8.180 nan 0.000 0.503 33 I N -0.507 120.194 120.570 0.218 0.000 3.343 33 I HA 0.635 4.805 4.170 0.000 0.000 0.315 33 I C -0.217 175.929 176.117 0.048 0.000 1.153 33 I CA -1.215 60.156 61.300 0.119 0.000 0.952 33 I CB 0.895 38.948 38.000 0.089 0.000 1.287 33 I HN 0.272 nan 8.210 nan 0.000 0.472 34 S N 0.504 116.236 115.700 0.052 0.000 2.713 34 S HA 0.410 4.880 4.470 0.000 0.000 0.283 34 S C 0.615 175.220 174.600 0.009 0.000 1.161 34 S CA -0.461 57.748 58.200 0.015 0.000 0.999 34 S CB 1.153 64.410 63.200 0.095 0.000 1.039 34 S HN 0.605 nan 8.310 nan 0.000 0.548 35 S N 1.166 116.857 115.700 -0.014 0.000 2.660 35 S HA 0.067 4.537 4.470 0.000 0.000 0.228 35 S C 0.369 174.968 174.600 -0.002 0.000 0.966 35 S CA 0.060 58.252 58.200 -0.013 0.000 0.940 35 S CB -0.886 62.298 63.200 -0.026 0.000 0.773 35 S HN 0.627 nan 8.310 nan 0.000 0.535 36 N N 1.382 120.090 118.700 0.013 0.000 2.374 36 N HA 0.250 4.990 4.740 0.000 0.000 0.284 36 N C 0.152 175.663 175.510 0.002 0.000 1.280 36 N CA -0.246 52.810 53.050 0.009 0.000 0.963 36 N CB 0.271 38.771 38.487 0.022 0.000 1.141 36 N HN 0.131 nan 8.380 nan 0.000 0.565 37 S N -0.591 115.104 115.700 -0.008 0.000 2.585 37 S HA 0.212 4.682 4.470 0.000 0.000 0.273 37 S C 1.087 175.681 174.600 -0.010 0.000 1.339 37 S CA -0.599 57.595 58.200 -0.010 0.000 1.028 37 S CB 1.344 64.535 63.200 -0.016 0.000 0.906 37 S HN 0.493 nan 8.310 nan 0.000 0.528 38 R N 1.699 122.196 120.500 -0.004 0.000 2.133 38 R HA -0.147 4.193 4.340 0.000 0.000 0.247 38 R C 2.430 178.721 176.300 -0.014 0.000 1.151 38 R CA 2.178 58.278 56.100 -0.001 0.000 0.971 38 R CB -1.055 29.249 30.300 0.006 0.000 0.866 38 R HN 0.899 nan 8.270 nan 0.000 0.447 39 S N -0.888 114.799 115.700 -0.022 0.000 2.428 39 S HA -0.102 4.368 4.470 0.000 0.000 0.230 39 S C 1.478 176.036 174.600 -0.071 0.000 1.014 39 S CA 0.770 58.949 58.200 -0.036 0.000 0.957 39 S CB -0.038 63.144 63.200 -0.030 0.000 0.784 39 S HN 0.437 nan 8.310 nan 0.000 0.499 40 Q N 0.775 120.531 119.800 -0.073 0.000 2.247 40 Q HA 0.492 4.832 4.340 0.000 0.000 0.204 40 Q C 0.237 176.163 176.000 -0.124 0.000 0.872 40 Q CA -0.132 55.601 55.803 -0.116 0.000 0.951 40 Q CB 0.655 29.340 28.738 -0.089 0.000 1.099 40 Q HN 0.664 nan 8.270 nan 0.000 0.501 41 A N 0.251 123.025 122.820 -0.075 0.000 2.302 41 A HA 0.426 4.746 4.320 0.000 0.000 0.285 41 A C -0.938 176.610 177.584 -0.059 0.000 1.105 41 A CA -0.384 51.645 52.037 -0.013 0.000 0.816 41 A CB 0.272 19.292 19.000 0.034 0.000 1.067 41 A HN 0.162 nan 8.150 nan 0.000 0.489 42 Y N 0.628 120.880 120.300 -0.079 0.000 2.336 42 Y HA 0.459 5.009 4.550 0.000 0.000 0.331 42 Y C 0.727 176.598 175.900 -0.047 0.000 1.211 42 Y CA 0.593 58.642 58.100 -0.086 0.000 1.346 42 Y CB 0.913 39.313 38.460 -0.099 0.000 1.271 42 Y HN 0.678 nan 8.280 nan 0.000 0.538 43 K N 1.151 121.615 120.400 0.108 0.000 2.464 43 K HA 0.771 5.091 4.320 0.000 0.000 0.253 43 K C -2.231 174.448 176.600 0.133 0.000 0.933 43 K CA -0.673 55.683 56.287 0.116 0.000 0.801 43 K CB 1.802 34.345 32.500 0.071 0.000 1.271 43 K HN 0.478 nan 8.250 nan 0.000 0.430 44 V N 2.707 122.752 119.914 0.218 0.000 2.569 44 V HA 0.406 4.526 4.120 0.000 0.000 0.301 44 V C -0.817 175.513 176.094 0.393 0.000 1.044 44 V CA -0.683 61.752 62.300 0.224 0.000 0.874 44 V CB 1.875 33.771 31.823 0.123 0.000 1.002 44 V HN 0.984 nan 8.190 nan 0.000 0.424 45 T N 0.882 115.611 114.554 0.292 0.000 2.863 45 T HA 0.727 5.077 4.350 0.000 0.000 0.285 45 T C -0.696 174.173 174.700 0.283 0.000 1.009 45 T CA -0.716 61.578 62.100 0.323 0.000 0.989 45 T CB 1.648 70.645 68.868 0.215 0.000 1.004 45 T HN 0.821 nan 8.240 nan 0.000 0.455 46 C N 2.977 122.466 119.300 0.315 0.000 2.797 46 C HA 0.953 5.413 4.460 0.000 0.000 0.306 46 C C -0.708 174.369 174.990 0.144 0.000 1.207 46 C CA 0.052 59.209 59.018 0.230 0.000 1.507 46 C CB 0.756 28.669 27.740 0.288 0.000 2.028 46 C HN 1.451 nan 8.230 nan 0.000 0.475 47 S N 3.207 118.971 115.700 0.107 0.000 2.547 47 S HA 0.797 5.267 4.470 0.000 0.000 0.270 47 S C -1.146 173.422 174.600 -0.054 0.000 1.150 47 S CA -0.315 57.910 58.200 0.042 0.000 0.850 47 S CB 0.946 64.178 63.200 0.054 0.000 1.118 47 S HN 2.122 nan 8.310 nan 0.000 0.461 48 V N -0.596 119.240 119.914 -0.130 0.000 2.760 48 V HA 0.970 5.090 4.120 0.000 0.000 0.309 48 V C -0.729 175.263 176.094 -0.170 0.000 1.077 48 V CA -1.033 61.101 62.300 -0.277 0.000 0.910 48 V CB 1.383 32.883 31.823 -0.538 0.000 1.008 48 V HN 1.365 nan 8.190 nan 0.000 0.424 49 R N 2.200 122.607 120.500 -0.154 0.000 2.774 49 R HA 0.651 4.991 4.340 0.000 0.000 0.272 49 R C -1.039 175.202 176.300 -0.098 0.000 1.000 49 R CA -0.886 55.155 56.100 -0.099 0.000 0.906 49 R CB 2.378 32.642 30.300 -0.060 0.000 1.227 49 R HN 0.706 nan 8.270 nan 0.000 0.468 50 Q N 1.851 121.605 119.800 -0.077 0.000 2.566 50 Q HA 0.114 4.454 4.340 0.000 0.000 0.221 50 Q C 0.496 176.464 176.000 -0.052 0.000 1.195 50 Q CA -0.205 55.556 55.803 -0.069 0.000 0.967 50 Q CB 0.943 29.643 28.738 -0.063 0.000 1.337 50 Q HN 0.852 nan 8.270 nan 0.000 0.553 51 S N 1.715 117.387 115.700 -0.047 0.000 2.472 51 S HA -0.093 4.377 4.470 0.000 0.000 0.213 51 S C 1.099 175.680 174.600 -0.031 0.000 1.064 51 S CA 0.839 59.020 58.200 -0.032 0.000 1.144 51 S CB -0.443 62.745 63.200 -0.021 0.000 1.085 51 S HN 0.484 nan 8.310 nan 0.000 0.405 52 S N 0.052 115.733 115.700 -0.032 0.000 2.634 52 S HA 0.616 5.086 4.470 0.000 0.000 0.261 52 S C 1.154 175.726 174.600 -0.048 0.000 1.271 52 S CA -0.136 58.045 58.200 -0.031 0.000 0.985 52 S CB 0.776 63.960 63.200 -0.027 0.000 0.968 52 S HN 0.817 nan 8.310 nan 0.000 0.568 53 A N 1.922 124.716 122.820 -0.043 0.000 2.209 53 A HA 0.078 4.398 4.320 0.000 0.000 0.212 53 A C 1.387 178.910 177.584 -0.101 0.000 1.158 53 A CA 0.838 52.842 52.037 -0.054 0.000 0.742 53 A CB -0.503 18.479 19.000 -0.030 0.000 0.790 53 A HN 0.747 nan 8.150 nan 0.000 0.472 54 N N -0.269 118.361 118.700 -0.117 0.000 2.220 54 N HA 0.110 4.850 4.740 0.000 0.000 0.195 54 N C -0.669 174.702 175.510 -0.231 0.000 1.123 54 N CA 0.198 53.110 53.050 -0.229 0.000 0.874 54 N CB 0.206 38.601 38.487 -0.153 0.000 0.995 54 N HN 0.619 nan 8.380 nan 0.000 0.498 55 N N -0.554 118.067 118.700 -0.131 0.000 2.571 55 N HA 0.491 5.231 4.740 0.000 0.000 0.273 55 N C -0.989 174.479 175.510 -0.069 0.000 1.340 55 N CA -0.660 52.334 53.050 -0.092 0.000 0.789 55 N CB 1.973 40.432 38.487 -0.046 0.000 1.514 55 N HN -0.184 nan 8.380 nan 0.000 0.499 56 R N 0.242 120.718 120.500 -0.040 0.000 2.744 56 R HA 0.498 4.838 4.340 0.000 0.000 0.279 56 R C -1.096 175.192 176.300 -0.021 0.000 0.977 56 R CA -0.889 55.177 56.100 -0.056 0.000 0.906 56 R CB 2.239 32.498 30.300 -0.068 0.000 1.197 56 R HN 0.312 nan 8.270 nan 0.000 0.463 57 K N 2.358 122.715 120.400 -0.071 0.000 2.450 57 K HA 0.303 4.623 4.320 0.000 0.000 0.257 57 K C -1.377 175.188 176.600 -0.060 0.000 0.953 57 K CA -0.497 55.785 56.287 -0.007 0.000 0.844 57 K CB 1.130 33.629 32.500 -0.002 0.000 1.103 57 K HN 0.424 nan 8.250 nan 0.000 0.429 58 Y N 1.033 121.341 120.300 0.013 0.000 2.304 58 Y HA 0.183 4.733 4.550 0.000 0.000 0.328 58 Y C 0.434 176.350 175.900 0.027 0.000 1.123 58 Y CA 0.105 58.216 58.100 0.018 0.000 1.218 58 Y CB 1.693 40.160 38.460 0.012 0.000 1.207 58 Y HN 0.367 nan 8.280 nan 0.000 0.495 59 T N 3.846 118.489 114.554 0.149 0.000 2.864 59 T HA 0.534 4.884 4.350 0.000 0.000 0.299 59 T C -0.863 173.912 174.700 0.125 0.000 1.011 59 T CA -0.789 61.379 62.100 0.114 0.000 0.975 59 T CB 0.196 69.109 68.868 0.075 0.000 0.962 59 T HN 0.454 nan 8.240 nan 0.000 0.448 60 V N 0.758 120.740 119.914 0.114 0.000 2.680 60 V HA 0.814 4.934 4.120 0.000 0.000 0.309 60 V C -0.836 175.312 176.094 0.089 0.000 1.052 60 V CA -1.102 61.260 62.300 0.103 0.000 0.908 60 V CB 1.972 33.836 31.823 0.069 0.000 1.001 60 V HN 0.736 nan 8.190 nan 0.000 0.431 61 K N 2.637 123.097 120.400 0.100 0.000 2.482 61 K HA 0.799 5.119 4.320 0.000 0.000 0.251 61 K C -1.763 174.888 176.600 0.085 0.000 0.936 61 K CA -0.712 55.635 56.287 0.100 0.000 0.791 61 K CB 2.804 35.380 32.500 0.127 0.000 1.213 61 K HN 0.592 nan 8.250 nan 0.000 0.428 62 V N 2.166 122.114 119.914 0.056 0.000 2.487 62 V HA 0.297 4.417 4.120 0.000 0.000 0.298 62 V C -0.645 175.442 176.094 -0.012 0.000 1.028 62 V CA -0.791 61.528 62.300 0.032 0.000 0.860 62 V CB 1.743 33.571 31.823 0.008 0.000 0.991 62 V HN 0.727 nan 8.190 nan 0.000 0.427 63 E N 2.867 123.036 120.200 -0.051 0.000 2.145 63 E HA 0.572 4.922 4.350 0.000 0.000 0.270 63 E C -1.322 175.164 176.600 -0.190 0.000 0.906 63 E CA -0.405 55.864 56.400 -0.219 0.000 0.761 63 E CB 2.134 31.677 29.700 -0.263 0.000 1.116 63 E HN 0.495 nan 8.360 nan 0.000 0.408 64 V N 6.395 126.175 119.914 -0.222 0.000 2.398 64 V HA 0.424 4.544 4.120 0.000 0.000 0.286 64 V C -2.140 173.706 176.094 -0.414 0.000 1.026 64 V CA -1.633 60.514 62.300 -0.254 0.000 0.868 64 V CB 1.345 33.137 31.823 -0.052 0.000 0.982 64 V HN 0.606 nan 8.190 nan 0.000 0.443 65 P HA 0.485 nan 4.420 nan 0.000 0.292 65 P C -1.501 175.381 177.300 -0.696 0.000 1.300 65 P CA -1.108 61.608 63.100 -0.640 0.000 0.900 65 P CB 2.332 33.667 31.700 -0.608 0.000 1.139 66 K N 2.565 122.453 120.400 -0.854 0.000 2.404 66 K HA 0.269 4.589 4.320 0.000 0.000 0.257 66 K C -0.580 175.673 176.600 -0.578 0.000 1.026 66 K CA -0.889 54.863 56.287 -0.892 0.000 0.951 66 K CB -0.590 30.852 32.500 -1.764 0.000 1.203 66 K HN 0.285 nan 8.250 nan 0.000 0.446 67 V N 2.629 122.327 119.914 -0.361 0.000 2.506 67 V HA 0.204 4.324 4.120 0.000 0.000 0.296 67 V C 0.587 176.564 176.094 -0.194 0.000 1.004 67 V CA -0.370 61.792 62.300 -0.231 0.000 1.150 67 V CB -0.622 31.117 31.823 -0.141 0.000 0.911 67 V HN 0.724 nan 8.190 nan 0.000 0.476 68 A N 4.448 127.166 122.820 -0.170 0.000 2.451 68 A HA 0.540 4.860 4.320 0.000 0.000 0.266 68 A C 0.752 178.296 177.584 -0.067 0.000 1.119 68 A CA -0.033 51.937 52.037 -0.112 0.000 0.786 68 A CB -0.212 18.735 19.000 -0.088 0.000 1.061 68 A HN 0.967 nan 8.150 nan 0.000 0.503 75 V N 0.069 119.977 119.914 -0.010 0.000 3.195 75 V HA 0.197 4.317 4.120 0.000 0.000 0.256 75 V C 1.381 177.469 176.094 -0.009 0.000 1.735 75 V CA 0.933 63.228 62.300 -0.008 0.000 1.017 75 V CB 0.524 32.340 31.823 -0.012 0.000 0.897 75 V HN 0.479 nan 8.190 nan 0.000 0.387 76 E N -0.853 119.340 120.200 -0.011 0.000 4.363 76 E HA -0.249 4.101 4.350 0.000 0.000 0.168 76 E C 0.337 176.929 176.600 -0.013 0.000 1.142 76 E CA 1.377 57.771 56.400 -0.011 0.000 2.522 76 E CB -1.142 28.554 29.700 -0.007 0.000 1.706 76 E HN 0.371 nan 8.360 nan 0.000 0.510 77 L N 4.670 125.886 121.223 -0.013 0.000 2.500 77 L HA 0.203 4.543 4.340 0.000 0.000 0.272 77 L C -2.072 174.785 176.870 -0.021 0.000 1.149 77 L CA -0.838 53.993 54.840 -0.014 0.000 0.897 77 L CB 0.072 42.124 42.059 -0.011 0.000 1.178 77 L HN -0.067 nan 8.230 nan 0.000 0.473 78 P HA 0.244 nan 4.420 nan 0.000 0.265 78 P C -0.982 176.293 177.300 -0.041 0.000 1.193 78 P CA 0.169 63.248 63.100 -0.035 0.000 0.765 78 P CB 0.988 32.670 31.700 -0.031 0.000 0.823 79 V N 1.685 121.564 119.914 -0.059 0.000 3.265 79 V HA 0.620 4.740 4.120 0.000 0.000 0.275 79 V C -1.772 174.258 176.094 -0.107 0.000 1.684 79 V CA -0.711 61.549 62.300 -0.066 0.000 1.032 79 V CB 1.753 33.551 31.823 -0.042 0.000 1.250 79 V HN 0.587 nan 8.190 nan 0.000 0.468 80 A N 2.103 124.850 122.820 -0.122 0.000 2.305 80 A HA 0.888 5.208 4.320 0.000 0.000 0.322 80 A C 1.001 178.489 177.584 -0.160 0.000 1.187 80 A CA 0.246 52.163 52.037 -0.200 0.000 0.825 80 A CB 1.516 20.378 19.000 -0.230 0.000 1.164 80 A HN 2.130 nan 8.150 nan 0.000 0.498 81 A N 2.491 125.156 122.820 -0.258 0.000 1.897 81 A HA 0.294 4.614 4.320 0.000 0.000 0.215 81 A C 0.752 178.377 177.584 0.068 0.000 1.181 81 A CA 1.412 53.385 52.037 -0.107 0.000 0.620 81 A CB -0.248 18.670 19.000 -0.136 0.000 0.821 81 A HN 1.329 nan 8.150 nan 0.000 0.443 82 W N -3.107 118.185 121.300 -0.012 0.000 2.989 82 W HA 0.730 5.390 4.660 -0.000 0.000 0.344 82 W C -1.279 175.227 176.519 -0.022 0.000 1.233 82 W CA -1.157 56.194 57.345 0.011 0.000 1.187 82 W CB 0.508 29.981 29.460 0.022 0.000 1.443 82 W HN -0.094 nan 8.180 nan 0.000 0.573 83 R N 1.116 121.851 120.500 0.391 0.000 2.686 83 R HA 0.476 4.816 4.340 0.000 0.000 0.286 83 R C -0.679 175.794 176.300 0.288 0.000 0.969 83 R CA -0.797 55.371 56.100 0.113 0.000 0.898 83 R CB 2.561 32.725 30.300 -0.227 0.000 1.183 83 R HN 0.412 nan 8.270 nan 0.000 0.456 84 S N 2.394 118.194 115.700 0.167 0.000 2.438 84 S HA 0.368 4.838 4.470 0.000 0.000 0.293 84 S C -1.061 173.554 174.600 0.026 0.000 1.141 84 S CA -0.483 57.842 58.200 0.208 0.000 1.080 84 S CB 0.236 63.566 63.200 0.217 0.000 0.978 84 S HN 0.365 nan 8.310 nan 0.000 0.479 85 Y N 3.927 124.276 120.300 0.082 0.000 2.323 85 Y HA 0.555 5.105 4.550 0.000 0.000 0.331 85 Y C 0.526 176.454 175.900 0.047 0.000 1.092 85 Y CA -0.807 57.329 58.100 0.059 0.000 1.150 85 Y CB 1.187 39.679 38.460 0.053 0.000 1.200 85 Y HN 0.466 nan 8.280 nan 0.000 0.472 86 M N 4.224 123.915 119.600 0.151 0.000 2.393 86 M HA 0.393 4.873 4.480 0.000 0.000 0.316 86 M C -1.734 174.627 176.300 0.102 0.000 1.087 86 M CA -0.388 54.967 55.300 0.091 0.000 0.937 86 M CB 1.585 34.199 32.600 0.023 0.000 1.668 86 M HN 0.759 nan 8.290 nan 0.000 0.438 87 N N 5.369 124.123 118.700 0.089 0.000 2.519 87 N HA 0.414 5.154 4.740 0.000 0.000 0.291 87 N C -1.977 173.580 175.510 0.078 0.000 1.107 87 N CA -0.166 52.937 53.050 0.089 0.000 0.904 87 N CB 2.141 40.684 38.487 0.094 0.000 1.500 87 N HN 0.871 nan 8.380 nan 0.000 0.510 88 M N 2.026 121.671 119.600 0.076 0.000 2.464 88 M HA 0.440 4.920 4.480 0.000 0.000 0.308 88 M C -1.435 174.916 176.300 0.085 0.000 1.127 88 M CA -0.495 54.853 55.300 0.081 0.000 0.913 88 M CB 2.206 34.853 32.600 0.079 0.000 1.689 88 M HN 0.333 nan 8.290 nan 0.000 0.445 89 E N 3.558 123.808 120.200 0.083 0.000 2.182 89 E HA 0.391 4.741 4.350 0.000 0.000 0.258 89 E C -1.870 174.784 176.600 0.090 0.000 0.879 89 E CA -0.673 55.777 56.400 0.084 0.000 0.754 89 E CB 1.846 31.585 29.700 0.065 0.000 1.162 89 E HN 0.582 nan 8.360 nan 0.000 0.419 90 L N 4.247 125.541 121.223 0.119 0.000 2.276 90 L HA 0.399 4.739 4.340 0.000 0.000 0.286 90 L C -0.844 176.108 176.870 0.137 0.000 1.024 90 L CA -0.055 54.855 54.840 0.116 0.000 0.826 90 L CB 1.324 43.447 42.059 0.106 0.000 1.211 90 L HN 0.337 nan 8.230 nan 0.000 0.422 91 T N 6.933 121.541 114.554 0.090 0.000 2.728 91 T HA 0.539 4.889 4.350 0.000 0.000 0.296 91 T C 0.088 174.833 174.700 0.074 0.000 0.940 91 T CA 0.119 62.265 62.100 0.076 0.000 1.013 91 T CB 0.115 69.012 68.868 0.048 0.000 0.912 91 T HN 0.423 nan 8.240 nan 0.000 0.484 92 I N 5.654 126.280 120.570 0.092 0.000 2.439 92 I HA 0.305 4.475 4.170 0.000 0.000 0.283 92 I C -2.387 173.750 176.117 0.034 0.000 1.023 92 I CA -2.710 58.636 61.300 0.076 0.000 1.100 92 I CB 2.191 40.263 38.000 0.120 0.000 1.238 92 I HN 0.292 nan 8.210 nan 0.000 0.445 93 P HA 0.001 nan 4.420 nan 0.000 0.268 93 P C 1.056 178.286 177.300 -0.117 0.000 1.208 93 P CA -0.144 62.913 63.100 -0.071 0.000 0.777 93 P CB 0.869 32.572 31.700 0.005 0.000 0.875 94 V N 1.934 121.665 119.914 -0.304 0.000 2.295 94 V HA -0.252 3.868 4.120 0.000 0.000 0.246 94 V C 1.749 177.748 176.094 -0.158 0.000 1.049 94 V CA 1.871 64.005 62.300 -0.277 0.000 1.024 94 V CB -1.412 30.157 31.823 -0.424 0.000 0.648 94 V HN 0.495 nan 8.190 nan 0.000 0.447 95 F N 1.289 121.251 119.950 0.021 0.000 2.411 95 F HA 0.028 4.555 4.527 0.000 0.000 0.299 95 F C 1.613 177.423 175.800 0.017 0.000 1.077 95 F CA -0.055 57.955 58.000 0.017 0.000 1.439 95 F CB -1.512 37.496 39.000 0.013 0.000 1.085 95 F HN 0.085 nan 8.300 nan 0.000 0.564 96 A N 0.583 123.495 122.820 0.153 0.000 2.511 96 A HA 0.354 4.674 4.320 0.000 0.000 0.242 96 A C 0.884 178.515 177.584 0.079 0.000 1.069 96 A CA 0.271 52.369 52.037 0.102 0.000 0.763 96 A CB -0.222 18.818 19.000 0.067 0.000 1.001 96 A HN 0.315 nan 8.150 nan 0.000 0.498 97 T N 0.157 114.749 114.554 0.063 0.000 2.881 97 T HA 0.227 4.577 4.350 0.000 0.000 0.278 97 T C 1.056 175.776 174.700 0.034 0.000 0.982 97 T CA -0.457 61.672 62.100 0.047 0.000 0.989 97 T CB 0.622 69.513 68.868 0.038 0.000 1.058 97 T HN 0.546 nan 8.240 nan 0.000 0.529 98 N N 1.101 119.817 118.700 0.027 0.000 2.104 98 N HA -0.131 4.609 4.740 0.000 0.000 0.190 98 N C 1.374 176.889 175.510 0.008 0.000 1.024 98 N CA 1.531 54.591 53.050 0.017 0.000 0.853 98 N CB -0.420 38.076 38.487 0.015 0.000 1.008 98 N HN 0.657 nan 8.380 nan 0.000 0.424 99 D N 1.238 121.644 120.400 0.010 0.000 2.097 99 D HA -0.130 4.510 4.640 0.000 0.000 0.195 99 D C 1.167 177.469 176.300 0.003 0.000 0.989 99 D CA 0.920 54.922 54.000 0.004 0.000 0.827 99 D CB -0.364 40.439 40.800 0.006 0.000 0.966 99 D HN 0.231 nan 8.370 nan 0.000 0.456 100 D N 0.537 120.944 120.400 0.011 0.000 2.149 100 D HA -0.147 4.493 4.640 0.000 0.000 0.194 100 D C 2.301 178.602 176.300 0.001 0.000 1.001 100 D CA 0.674 54.681 54.000 0.013 0.000 0.849 100 D CB -0.642 40.175 40.800 0.030 0.000 0.939 100 D HN 0.248 nan 8.370 nan 0.000 0.449 101 C N 1.157 120.456 119.300 -0.003 0.000 2.455 101 C HA -0.073 4.387 4.460 0.000 0.000 0.281 101 C C 2.966 177.932 174.990 -0.040 0.000 1.237 101 C CA 0.907 59.909 59.018 -0.027 0.000 1.726 101 C CB -1.191 26.530 27.740 -0.032 0.000 2.068 101 C HN 0.413 nan 8.230 nan 0.000 0.466 102 A N 0.141 122.941 122.820 -0.033 0.000 1.940 102 A HA -0.268 4.052 4.320 0.000 0.000 0.221 102 A C 2.036 179.602 177.584 -0.031 0.000 1.190 102 A CA 2.283 54.299 52.037 -0.035 0.000 0.647 102 A CB -0.820 18.166 19.000 -0.024 0.000 0.821 102 A HN 0.551 nan 8.150 nan 0.000 0.457 103 L N -0.135 121.074 121.223 -0.022 0.000 1.970 103 L HA -0.183 4.157 4.340 0.000 0.000 0.212 103 L C 2.399 179.254 176.870 -0.024 0.000 1.071 103 L CA 2.129 56.958 54.840 -0.019 0.000 0.751 103 L CB -0.459 41.594 42.059 -0.011 0.000 0.889 103 L HN 0.499 nan 8.230 nan 0.000 0.432 104 I N -1.527 119.027 120.570 -0.026 0.000 2.113 104 I HA -0.414 3.756 4.170 0.000 0.000 0.242 104 I C 2.360 178.455 176.117 -0.037 0.000 1.057 104 I CA 1.796 63.078 61.300 -0.030 0.000 1.314 104 I CB -0.621 37.356 38.000 -0.039 0.000 1.022 104 I HN 0.145 nan 8.210 nan 0.000 0.408 105 V N 0.794 120.677 119.914 -0.052 0.000 2.231 105 V HA -0.359 3.761 4.120 0.000 0.000 0.248 105 V C 2.475 178.552 176.094 -0.028 0.000 1.054 105 V CA 2.085 64.353 62.300 -0.053 0.000 1.015 105 V CB -0.815 30.967 31.823 -0.070 0.000 0.638 105 V HN 0.403 nan 8.190 nan 0.000 0.444 106 K N 0.051 120.435 120.400 -0.027 0.000 2.034 106 K HA -0.267 4.053 4.320 0.000 0.000 0.214 106 K C 2.334 178.924 176.600 -0.017 0.000 1.051 106 K CA 1.806 58.082 56.287 -0.019 0.000 0.931 106 K CB -0.599 31.890 32.500 -0.019 0.000 0.715 106 K HN 0.500 nan 8.250 nan 0.000 0.446 107 A N 1.368 124.174 122.820 -0.023 0.000 1.883 107 A HA -0.201 4.119 4.320 0.000 0.000 0.217 107 A C 2.161 179.723 177.584 -0.037 0.000 1.186 107 A CA 1.419 53.435 52.037 -0.034 0.000 0.624 107 A CB -0.675 18.304 19.000 -0.035 0.000 0.822 107 A HN 0.189 nan 8.150 nan 0.000 0.444 108 L N -0.123 121.096 121.223 -0.007 0.000 1.990 108 L HA -0.284 4.056 4.340 0.000 0.000 0.213 108 L C 2.852 179.786 176.870 0.106 0.000 1.072 108 L CA 2.370 57.240 54.840 0.051 0.000 0.755 108 L CB -0.610 41.493 42.059 0.073 0.000 0.889 108 L HN 0.502 nan 8.230 nan 0.000 0.432 109 Q N -1.191 118.653 119.800 0.074 0.000 2.077 109 Q HA -0.214 4.126 4.340 0.000 0.000 0.206 109 Q C 2.135 178.173 176.000 0.064 0.000 0.989 109 Q CA 1.598 57.453 55.803 0.086 0.000 0.853 109 Q CB -0.718 28.038 28.738 0.030 0.000 0.907 109 Q HN 0.695 nan 8.270 nan 0.000 0.418 110 G N 0.652 109.452 108.800 -0.000 0.000 2.459 110 G HA2 -0.300 3.660 3.960 0.000 0.000 0.217 110 G HA3 -0.300 3.660 3.960 0.000 0.000 0.217 110 G C 1.405 176.249 174.900 -0.094 0.000 1.183 110 G CA 1.464 46.542 45.100 -0.035 0.000 0.776 110 G HN 0.287 nan 8.290 nan 0.000 0.552 111 T N 1.095 115.528 114.554 -0.202 0.000 2.653 111 T HA -0.206 4.144 4.350 0.000 0.000 0.267 111 T C 1.690 176.072 174.700 -0.530 0.000 1.037 111 T CA 1.726 63.555 62.100 -0.452 0.000 1.159 111 T CB -0.350 68.068 68.868 -0.751 0.000 0.859 111 T HN 0.300 nan 8.240 nan 0.000 0.449 112 F N 0.838 120.781 119.950 -0.012 0.000 2.664 112 F HA 0.376 4.903 4.527 -0.000 0.000 0.303 112 F C 0.854 176.649 175.800 -0.009 0.000 1.092 112 F CA -0.696 57.299 58.000 -0.008 0.000 1.305 112 F CB -0.065 38.932 39.000 -0.005 0.000 1.054 112 F HN -0.079 nan 8.300 nan 0.000 0.565 113 K N 1.499 121.963 120.400 0.106 0.000 2.436 113 K HA 0.061 4.381 4.320 0.000 0.000 0.275 113 K C 0.186 176.819 176.600 0.055 0.000 0.999 113 K CA 0.017 56.346 56.287 0.070 0.000 0.980 113 K CB 0.529 33.046 32.500 0.028 0.000 0.919 113 K HN 0.018 nan 8.250 nan 0.000 0.484 114 T N 2.333 116.917 114.554 0.049 0.000 2.946 114 T HA 0.160 4.510 4.350 0.000 0.000 0.311 114 T C 1.145 175.857 174.700 0.019 0.000 1.063 114 T CA 0.675 62.797 62.100 0.037 0.000 1.139 114 T CB 0.644 69.529 68.868 0.029 0.000 0.994 114 T HN 0.880 nan 8.240 nan 0.000 0.547 115 G N 2.763 111.571 108.800 0.013 0.000 2.268 115 G HA2 -0.243 3.717 3.960 0.000 0.000 0.240 115 G HA3 -0.243 3.717 3.960 0.000 0.000 0.240 115 G C 0.141 175.034 174.900 -0.011 0.000 1.010 115 G CA -0.435 44.665 45.100 0.000 0.000 0.618 115 G HN 0.662 nan 8.290 nan 0.000 0.516 116 N N 1.883 120.577 118.700 -0.011 0.000 2.479 116 N HA 0.445 5.185 4.740 0.000 0.000 0.285 116 N C -0.608 174.881 175.510 -0.036 0.000 1.075 116 N CA -1.408 51.624 53.050 -0.030 0.000 0.967 116 N CB 1.942 40.405 38.487 -0.040 0.000 1.137 116 N HN 0.104 nan 8.380 nan 0.000 0.472 117 P HA -0.313 nan 4.420 nan 0.000 0.216 117 P C 1.414 178.686 177.300 -0.047 0.000 1.062 117 P CA 1.606 64.667 63.100 -0.066 0.000 0.995 117 P CB 0.235 31.886 31.700 -0.082 0.000 0.762 118 I N -0.221 120.315 120.570 -0.055 0.000 2.113 118 I HA -0.356 3.814 4.170 0.000 0.000 0.242 118 I C 2.735 178.873 176.117 0.036 0.000 1.057 118 I CA 2.155 63.437 61.300 -0.031 0.000 1.314 118 I CB -1.106 36.831 38.000 -0.105 0.000 1.022 118 I HN 0.024 nan 8.210 nan 0.000 0.408 119 A N 0.308 123.158 122.820 0.050 0.000 1.851 119 A HA -0.245 4.075 4.320 0.000 0.000 0.216 119 A C 2.372 179.993 177.584 0.062 0.000 1.195 119 A CA 2.737 54.837 52.037 0.104 0.000 0.622 119 A CB -1.290 17.771 19.000 0.101 0.000 0.831 119 A HN 0.438 nan 8.150 nan 0.000 0.444 120 T N 0.506 115.075 114.554 0.026 0.000 2.624 120 T HA -0.186 4.164 4.350 0.000 0.000 0.268 120 T C 2.190 176.902 174.700 0.020 0.000 1.041 120 T CA 2.265 64.373 62.100 0.013 0.000 1.159 120 T CB -0.713 68.145 68.868 -0.017 0.000 0.863 120 T HN 0.676 nan 8.240 nan 0.000 0.434 121 A N 1.284 124.110 122.820 0.011 0.000 1.849 121 A HA -0.114 4.206 4.320 0.000 0.000 0.217 121 A C 2.299 179.914 177.584 0.052 0.000 1.202 121 A CA 1.848 53.901 52.037 0.028 0.000 0.629 121 A CB -1.063 17.948 19.000 0.019 0.000 0.834 121 A HN 0.536 nan 8.150 nan 0.000 0.447 122 I N 0.008 120.614 120.570 0.061 0.000 2.143 122 I HA -0.379 3.792 4.170 0.000 0.000 0.245 122 I C 2.717 178.869 176.117 0.059 0.000 1.068 122 I CA 1.485 62.825 61.300 0.068 0.000 1.326 122 I CB -0.334 37.721 38.000 0.091 0.000 1.028 122 I HN 0.370 nan 8.210 nan 0.000 0.412 123 A N -0.007 122.848 122.820 0.058 0.000 2.216 123 A HA 0.257 4.577 4.320 0.000 0.000 0.214 123 A C 1.856 179.468 177.584 0.047 0.000 1.160 123 A CA 1.378 53.446 52.037 0.052 0.000 0.725 123 A CB -0.446 18.584 19.000 0.049 0.000 0.784 123 A HN 0.475 nan 8.150 nan 0.000 0.472 124 A N -1.108 121.741 122.820 0.049 0.000 2.624 124 A HA 0.401 4.721 4.320 0.000 0.000 0.287 124 A C 0.384 178.000 177.584 0.053 0.000 1.087 124 A CA -0.166 51.902 52.037 0.051 0.000 0.964 124 A CB -0.086 18.949 19.000 0.059 0.000 1.231 124 A HN 0.254 nan 8.150 nan 0.000 0.551 125 N N 0.854 119.581 118.700 0.046 0.000 2.705 125 N HA -0.155 4.585 4.740 0.000 0.000 0.255 125 N C -0.081 175.460 175.510 0.052 0.000 1.008 125 N CA 1.424 54.496 53.050 0.036 0.000 0.742 125 N CB -1.170 37.327 38.487 0.016 0.000 0.906 125 N HN 1.010 nan 8.380 nan 0.000 0.541 126 S N -2.496 113.252 115.700 0.080 0.000 2.618 126 S HA 0.845 5.315 4.470 0.000 0.000 0.277 126 S C 0.365 175.047 174.600 0.136 0.000 1.138 126 S CA -0.124 58.152 58.200 0.126 0.000 0.844 126 S CB 2.351 65.687 63.200 0.227 0.000 1.127 126 S HN 0.287 nan 8.310 nan 0.000 0.474 127 G N 0.138 109.046 108.800 0.181 0.000 2.535 127 G HA2 0.596 4.556 3.960 0.000 0.000 0.303 127 G HA3 0.596 4.556 3.960 0.000 0.000 0.303 127 G C -0.836 174.186 174.900 0.204 0.000 1.237 127 G CA -0.905 44.289 45.100 0.158 0.000 0.986 127 G HN 0.644 nan 8.290 nan 0.000 0.494 128 I N 0.634 121.265 120.570 0.101 0.000 2.395 128 I HA 0.394 4.564 4.170 0.000 0.000 0.289 128 I C -0.105 176.062 176.117 0.084 0.000 1.023 128 I CA 0.051 61.347 61.300 -0.007 0.000 1.350 128 I CB 0.519 38.501 38.000 -0.030 0.000 1.409 128 I HN 0.546 nan 8.210 nan 0.000 0.507 129 Y N 0.000 120.300 120.300 -0.001 0.000 2.660 129 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 129 Y CA 0.000 58.099 58.100 -0.001 0.000 1.940 129 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 129 Y HN 0.000 nan 8.280 nan 0.000 0.758