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 1u1y_1_C DATA FIRST_RESID 1 DATA SEQUENCE ASNFTQFVLV DNGGTGDVTV APSNFANGVA EWISSNSRSQ AYKVTCSVRQ DATA SEQUENCE SSAQNRKYTI KVEVPKVATQ TVGGVELPVA AWRSYLNMEL TIPIFATNSD DATA SEQUENCE CELIVKAMQG LLKDGNPIPS 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 0.000 177.630 177.584 0.076 0.000 1.274 1 A CA 0.000 52.070 52.037 0.055 0.000 0.836 1 A CB 0.000 19.030 19.000 0.049 0.000 0.831 2 S N 0.208 115.961 115.700 0.089 0.000 2.583 2 S HA 0.486 4.956 4.470 0.000 0.000 0.294 2 S C -0.516 174.170 174.600 0.142 0.000 1.121 2 S CA 0.131 58.407 58.200 0.128 0.000 0.910 2 S CB 0.763 64.045 63.200 0.136 0.000 1.102 2 S HN 1.660 nan 8.310 nan 0.000 0.451 3 N N 2.610 121.419 118.700 0.182 0.000 2.184 3 N HA 0.144 4.884 4.740 0.000 0.000 0.206 3 N C -0.268 175.454 175.510 0.353 0.000 1.151 3 N CA -0.182 52.986 53.050 0.197 0.000 0.878 3 N CB -0.050 38.523 38.487 0.143 0.000 1.014 3 N HN 0.394 nan 8.380 nan 0.000 0.512 4 F N 3.126 123.159 119.950 0.138 0.000 2.606 4 F HA 0.415 4.942 4.527 0.000 0.000 0.347 4 F C -0.035 175.849 175.800 0.140 0.000 1.207 4 F CA -0.885 57.169 58.000 0.091 0.000 1.306 4 F CB -0.799 38.141 39.000 -0.100 0.000 1.657 4 F HN 0.033 nan 8.300 nan 0.000 0.606 5 T N -0.162 114.545 114.554 0.254 0.000 2.858 5 T HA 0.437 4.787 4.350 0.000 0.000 0.285 5 T C -0.444 174.484 174.700 0.380 0.000 1.052 5 T CA -1.086 61.099 62.100 0.142 0.000 1.009 5 T CB 1.649 70.597 68.868 0.133 0.000 1.241 5 T HN 0.441 nan 8.240 nan 0.000 0.542 6 Q N 0.415 120.348 119.800 0.221 0.000 2.354 6 Q HA 0.589 4.929 4.340 0.000 0.000 0.244 6 Q C -1.057 175.104 176.000 0.269 0.000 0.969 6 Q CA -0.836 55.104 55.803 0.229 0.000 0.885 6 Q CB 0.497 29.269 28.738 0.057 0.000 1.241 6 Q HN 0.763 nan 8.270 nan 0.000 0.461 7 F N -2.003 117.928 119.950 -0.032 0.000 2.711 7 F HA 0.596 5.123 4.527 -0.000 0.000 0.313 7 F C -1.683 174.050 175.800 -0.112 0.000 1.141 7 F CA -1.562 56.387 58.000 -0.085 0.000 0.941 7 F CB 0.759 39.677 39.000 -0.137 0.000 1.349 7 F HN 0.260 nan 8.300 nan 0.000 0.464 8 V N 3.160 123.081 119.914 0.011 0.000 2.408 8 V HA 0.129 4.249 4.120 0.000 0.000 0.267 8 V C 0.632 176.670 176.094 -0.093 0.000 1.047 8 V CA -0.141 62.090 62.300 -0.116 0.000 0.937 8 V CB 0.748 32.544 31.823 -0.045 0.000 0.999 8 V HN 0.888 nan 8.190 nan 0.000 0.472 9 L N 6.579 127.624 121.223 -0.297 0.000 2.127 9 L HA 0.245 4.585 4.340 0.000 0.000 0.203 9 L C 0.687 177.480 176.870 -0.129 0.000 1.080 9 L CA 1.685 56.404 54.840 -0.202 0.000 0.768 9 L CB 0.515 42.370 42.059 -0.340 0.000 0.924 9 L HN 0.447 nan 8.230 nan 0.000 0.444 10 V N 1.045 120.840 119.914 -0.197 0.000 2.407 10 V HA 0.316 4.436 4.120 0.000 0.000 0.291 10 V C -1.060 174.969 176.094 -0.109 0.000 1.018 10 V CA -0.923 61.294 62.300 -0.138 0.000 0.842 10 V CB 1.258 32.971 31.823 -0.183 0.000 0.996 10 V HN 0.063 nan 8.190 nan 0.000 0.426 11 D N 4.221 124.584 120.400 -0.061 0.000 2.411 11 D HA 0.196 4.836 4.640 0.000 0.000 0.225 11 D C -0.214 176.063 176.300 -0.038 0.000 1.156 11 D CA -0.139 53.832 54.000 -0.047 0.000 0.874 11 D CB 0.608 41.391 40.800 -0.028 0.000 1.034 11 D HN 0.409 nan 8.370 nan 0.000 0.502 12 N N 3.002 121.676 118.700 -0.044 0.000 3.112 12 N HA 0.319 5.059 4.740 0.000 0.000 0.270 12 N C 0.997 176.491 175.510 -0.026 0.000 1.385 12 N CA 0.119 53.150 53.050 -0.031 0.000 0.986 12 N CB 0.945 39.410 38.487 -0.036 0.000 1.261 12 N HN 0.717 nan 8.380 nan 0.000 0.495 13 G N 1.352 110.140 108.800 -0.021 0.000 3.274 13 G HA2 -0.321 3.639 3.960 0.000 0.000 0.313 13 G HA3 -0.321 3.639 3.960 0.000 0.000 0.313 13 G C 0.544 175.431 174.900 -0.021 0.000 1.295 13 G CA 0.399 45.488 45.100 -0.018 0.000 1.004 13 G HN 0.694 nan 8.290 nan 0.000 0.614 14 G N -1.589 107.197 108.800 -0.023 0.000 4.189 14 G HA2 0.553 4.513 3.960 0.000 0.000 0.220 14 G HA3 0.553 4.513 3.960 0.000 0.000 0.220 14 G C 0.754 175.638 174.900 -0.027 0.000 1.071 14 G CA 1.452 46.537 45.100 -0.024 0.000 0.854 14 G HN 1.618 nan 8.290 nan 0.000 0.426 15 T N -2.096 112.441 114.554 -0.029 0.000 3.311 15 T HA 0.249 4.599 4.350 0.000 0.000 0.239 15 T C 2.061 176.738 174.700 -0.038 0.000 0.976 15 T CA 0.952 63.034 62.100 -0.030 0.000 1.283 15 T CB -0.248 68.606 68.868 -0.023 0.000 1.113 15 T HN 0.305 nan 8.240 nan 0.000 0.392 16 G N 2.796 111.574 108.800 -0.037 0.000 3.318 16 G HA2 0.195 4.155 3.960 0.000 0.000 0.230 16 G HA3 0.195 4.155 3.960 0.000 0.000 0.230 16 G C -0.560 174.300 174.900 -0.067 0.000 1.317 16 G CA -0.330 44.743 45.100 -0.044 0.000 1.197 16 G HN 0.357 nan 8.290 nan 0.000 0.514 17 D N 0.133 120.488 120.400 -0.076 0.000 2.424 17 D HA 0.192 4.832 4.640 0.000 0.000 0.244 17 D C 0.188 176.394 176.300 -0.157 0.000 1.134 17 D CA 0.115 54.052 54.000 -0.105 0.000 0.881 17 D CB 2.097 42.845 40.800 -0.087 0.000 1.191 17 D HN -0.099 nan 8.370 nan 0.000 0.445 18 V N 3.096 122.869 119.914 -0.235 0.000 2.364 18 V HA 0.220 4.340 4.120 0.000 0.000 0.272 18 V C 0.641 176.525 176.094 -0.350 0.000 1.036 18 V CA -0.271 61.809 62.300 -0.366 0.000 0.880 18 V CB 1.356 32.765 31.823 -0.690 0.000 0.991 18 V HN 0.466 nan 8.190 nan 0.000 0.460 19 T N 4.618 119.001 114.554 -0.286 0.000 2.859 19 T HA 0.583 4.933 4.350 0.000 0.000 0.281 19 T C -0.517 174.002 174.700 -0.302 0.000 1.005 19 T CA -0.271 61.661 62.100 -0.280 0.000 1.025 19 T CB 1.875 70.638 68.868 -0.174 0.000 0.977 19 T HN 0.348 nan 8.240 nan 0.000 0.458 20 V N 2.416 122.079 119.914 -0.419 0.000 2.540 20 V HA 0.813 4.933 4.120 0.000 0.000 0.302 20 V C -0.364 175.646 176.094 -0.141 0.000 1.035 20 V CA -0.541 61.563 62.300 -0.327 0.000 0.873 20 V CB 1.545 33.035 31.823 -0.555 0.000 0.992 20 V HN 1.078 nan 8.190 nan 0.000 0.428 21 A N 7.313 130.153 122.820 0.034 0.000 2.380 21 A HA 0.972 5.292 4.320 0.000 0.000 0.315 21 A C -2.904 174.690 177.584 0.018 0.000 1.101 21 A CA -2.060 50.023 52.037 0.077 0.000 0.771 21 A CB 1.727 20.714 19.000 -0.021 0.000 1.287 21 A HN 0.621 nan 8.150 nan 0.000 0.436 22 P HA 0.025 nan 4.420 nan 0.000 0.264 22 P C 0.632 177.737 177.300 -0.325 0.000 1.183 22 P CA 0.854 63.484 63.100 -0.783 0.000 0.763 22 P CB 1.006 31.832 31.700 -1.456 0.000 0.807 23 S N 1.847 117.457 115.700 -0.150 0.000 2.930 23 S HA 0.128 4.598 4.470 0.000 0.000 0.253 23 S C 0.326 174.971 174.600 0.073 0.000 1.083 23 S CA -0.056 58.137 58.200 -0.012 0.000 0.836 23 S CB 0.117 63.334 63.200 0.029 0.000 0.814 23 S HN 0.540 nan 8.310 nan 0.000 0.467 24 N N -0.342 118.452 118.700 0.156 0.000 2.504 24 N HA 0.283 5.023 4.740 0.000 0.000 0.268 24 N C -2.375 173.258 175.510 0.204 0.000 1.184 24 N CA -0.276 52.879 53.050 0.175 0.000 0.875 24 N CB 1.666 40.216 38.487 0.105 0.000 1.630 24 N HN 0.192 nan 8.380 nan 0.000 0.486 25 F N 2.255 122.172 119.950 -0.054 0.000 2.566 25 F HA 0.580 5.107 4.527 -0.000 0.000 0.352 25 F C -1.039 174.671 175.800 -0.150 0.000 1.534 25 F CA -0.823 57.029 58.000 -0.248 0.000 1.097 25 F CB -0.145 38.541 39.000 -0.523 0.000 1.488 25 F HN 0.553 nan 8.300 nan 0.000 0.562 26 A N 1.454 124.346 122.820 0.120 0.000 2.312 26 A HA 0.569 4.889 4.320 0.000 0.000 0.328 26 A C 0.456 178.045 177.584 0.008 0.000 1.158 26 A CA -0.366 51.668 52.037 -0.004 0.000 0.821 26 A CB 0.263 19.269 19.000 0.009 0.000 1.170 26 A HN 0.625 nan 8.150 nan 0.000 0.490 27 N N 0.427 119.093 118.700 -0.057 0.000 2.740 27 N HA -0.180 4.560 4.740 0.000 0.000 0.248 27 N C 0.787 176.297 175.510 -0.001 0.000 1.062 27 N CA 1.284 54.314 53.050 -0.034 0.000 0.704 27 N CB -1.157 37.328 38.487 -0.003 0.000 0.968 27 N HN 2.046 nan 8.380 nan 0.000 0.547 28 G N -1.852 106.931 108.800 -0.029 0.000 2.187 28 G HA2 -0.309 3.651 3.960 0.000 0.000 0.261 28 G HA3 -0.309 3.651 3.960 0.000 0.000 0.261 28 G C 0.002 175.057 174.900 0.259 0.000 1.000 28 G CA 0.492 45.655 45.100 0.105 0.000 0.718 28 G HN 0.501 nan 8.290 nan 0.000 0.519 29 V N 0.622 120.691 119.914 0.260 0.000 2.349 29 V HA 0.744 4.864 4.120 0.000 0.000 0.284 29 V C 0.617 176.744 176.094 0.056 0.000 1.014 29 V CA -0.532 61.858 62.300 0.149 0.000 0.826 29 V CB 1.298 33.182 31.823 0.103 0.000 1.009 29 V HN 0.983 nan 8.190 nan 0.000 0.431 30 A N 4.282 126.923 122.820 -0.299 0.000 2.363 30 A HA 0.670 4.990 4.320 0.000 0.000 0.270 30 A C -0.001 177.433 177.584 -0.249 0.000 1.121 30 A CA -0.230 51.331 52.037 -0.794 0.000 0.800 30 A CB 0.486 18.661 19.000 -1.376 0.000 1.052 30 A HN 0.892 nan 8.150 nan 0.000 0.493 31 E N 2.773 122.871 120.200 -0.169 0.000 2.248 31 E HA 0.457 4.807 4.350 0.000 0.000 0.267 31 E C -1.569 175.093 176.600 0.104 0.000 0.877 31 E CA -0.581 55.885 56.400 0.110 0.000 0.759 31 E CB 1.161 30.931 29.700 0.117 0.000 1.182 31 E HN 0.742 nan 8.360 nan 0.000 0.418 32 W N 5.114 126.513 121.300 0.166 0.000 2.736 32 W HA 0.537 5.197 4.660 -0.000 0.000 0.335 32 W C -0.573 175.967 176.519 0.034 0.000 1.059 32 W CA -0.833 56.565 57.345 0.087 0.000 1.226 32 W CB 1.788 31.303 29.460 0.091 0.000 1.416 32 W HN 0.394 nan 8.180 nan 0.000 0.505 33 I N 2.025 122.718 120.570 0.206 0.000 2.686 33 I HA 0.131 4.301 4.170 0.000 0.000 0.295 33 I C 0.416 176.567 176.117 0.058 0.000 1.114 33 I CA -0.731 60.641 61.300 0.119 0.000 1.038 33 I CB 1.968 40.019 38.000 0.085 0.000 1.238 33 I HN 0.294 nan 8.210 nan 0.000 0.420 34 S N 3.123 118.853 115.700 0.050 0.000 2.632 34 S HA 0.414 4.884 4.470 0.000 0.000 0.267 34 S C 0.296 174.902 174.600 0.010 0.000 1.276 34 S CA -0.414 57.786 58.200 -0.001 0.000 0.998 34 S CB 1.661 64.868 63.200 0.012 0.000 0.953 34 S HN 0.610 nan 8.310 nan 0.000 0.547 35 S N 1.175 116.866 115.700 -0.015 0.000 2.617 35 S HA 0.352 4.822 4.470 0.000 0.000 0.259 35 S C 0.436 175.036 174.600 0.001 0.000 1.301 35 S CA -0.133 58.062 58.200 -0.009 0.000 0.984 35 S CB -0.692 62.495 63.200 -0.022 0.000 0.954 35 S HN 0.871 nan 8.310 nan 0.000 0.572 36 N N -0.418 118.281 118.700 -0.002 0.000 6.891 36 N HA -0.183 4.557 4.740 0.000 0.000 0.420 36 N C -0.774 174.737 175.510 0.002 0.000 0.939 36 N CA 0.727 53.776 53.050 -0.002 0.000 1.300 36 N CB -1.192 37.293 38.487 -0.003 0.000 0.824 36 N HN 0.664 nan 8.380 nan 0.000 0.284 37 S N 0.816 116.515 115.700 -0.003 0.000 3.298 37 S HA -0.163 4.307 4.470 0.000 0.000 0.389 37 S C 1.547 176.146 174.600 -0.001 0.000 1.186 37 S CA 0.760 58.958 58.200 -0.004 0.000 1.034 37 S CB 0.383 63.576 63.200 -0.012 0.000 0.735 37 S HN 0.545 nan 8.310 nan 0.000 0.510 38 R N 4.075 124.577 120.500 0.004 0.000 2.127 38 R HA -0.122 4.218 4.340 0.000 0.000 0.238 38 R C 2.224 178.524 176.300 0.000 0.000 1.134 38 R CA 2.220 58.326 56.100 0.010 0.000 0.975 38 R CB -0.864 29.445 30.300 0.015 0.000 0.865 38 R HN 0.690 nan 8.270 nan 0.000 0.447 39 S N -0.714 114.981 115.700 -0.008 0.000 2.442 39 S HA -0.129 4.341 4.470 0.000 0.000 0.236 39 S C 1.290 175.862 174.600 -0.046 0.000 1.007 39 S CA 1.007 59.196 58.200 -0.019 0.000 0.965 39 S CB -0.122 63.067 63.200 -0.017 0.000 0.773 39 S HN 0.603 nan 8.310 nan 0.000 0.504 40 Q N 0.446 120.218 119.800 -0.048 0.000 2.155 40 Q HA 0.528 4.868 4.340 0.000 0.000 0.220 40 Q C 0.118 176.079 176.000 -0.066 0.000 0.819 40 Q CA -0.130 55.625 55.803 -0.080 0.000 1.032 40 Q CB 1.078 29.776 28.738 -0.066 0.000 1.151 40 Q HN 0.639 nan 8.270 nan 0.000 0.487 41 A N 0.257 123.059 122.820 -0.030 0.000 2.286 41 A HA 0.479 4.799 4.320 0.000 0.000 0.286 41 A C -0.997 176.596 177.584 0.015 0.000 1.097 41 A CA -0.311 51.749 52.037 0.040 0.000 0.821 41 A CB 0.322 19.354 19.000 0.053 0.000 1.076 41 A HN 0.185 nan 8.150 nan 0.000 0.490 42 Y N 0.479 120.745 120.300 -0.057 0.000 2.304 42 Y HA 0.464 5.014 4.550 0.000 0.000 0.327 42 Y C 0.665 176.553 175.900 -0.020 0.000 1.209 42 Y CA 0.519 58.584 58.100 -0.058 0.000 1.299 42 Y CB 1.101 39.514 38.460 -0.078 0.000 1.249 42 Y HN 0.690 nan 8.280 nan 0.000 0.519 43 K N 1.462 121.942 120.400 0.133 0.000 2.422 43 K HA 0.805 5.125 4.320 0.000 0.000 0.251 43 K C -2.204 174.497 176.600 0.168 0.000 0.933 43 K CA -0.642 55.731 56.287 0.143 0.000 0.798 43 K CB 1.560 34.125 32.500 0.107 0.000 1.238 43 K HN 0.474 nan 8.250 nan 0.000 0.428 44 V N 2.711 122.772 119.914 0.245 0.000 2.686 44 V HA 0.475 4.595 4.120 0.000 0.000 0.306 44 V C -0.764 175.587 176.094 0.429 0.000 1.065 44 V CA -0.673 61.792 62.300 0.274 0.000 0.894 44 V CB 1.852 33.800 31.823 0.208 0.000 1.004 44 V HN 1.023 nan 8.190 nan 0.000 0.424 45 T N 0.569 115.323 114.554 0.334 0.000 2.906 45 T HA 0.795 5.145 4.350 0.000 0.000 0.295 45 T C -0.883 174.001 174.700 0.306 0.000 1.061 45 T CA -0.763 61.542 62.100 0.342 0.000 1.000 45 T CB 1.874 70.871 68.868 0.215 0.000 1.103 45 T HN 0.937 nan 8.240 nan 0.000 0.486 46 C N 2.291 121.769 119.300 0.297 0.000 2.985 46 C HA 0.918 5.378 4.460 0.000 0.000 0.332 46 C C -0.988 174.091 174.990 0.148 0.000 1.164 46 C CA 0.269 59.431 59.018 0.241 0.000 1.347 46 C CB 0.729 28.664 27.740 0.325 0.000 1.764 46 C HN 1.572 nan 8.230 nan 0.000 0.489 47 S N 3.425 119.210 115.700 0.142 0.000 2.565 47 S HA 0.867 5.337 4.470 0.000 0.000 0.269 47 S C -1.417 173.197 174.600 0.024 0.000 1.153 47 S CA -0.540 57.712 58.200 0.086 0.000 0.835 47 S CB 1.171 64.415 63.200 0.074 0.000 1.122 47 S HN 1.579 nan 8.310 nan 0.000 0.462 48 V N 0.950 120.822 119.914 -0.071 0.000 2.876 48 V HA 0.950 5.070 4.120 0.000 0.000 0.312 48 V C -0.340 175.655 176.094 -0.165 0.000 1.085 48 V CA -0.884 61.254 62.300 -0.270 0.000 0.945 48 V CB 1.607 33.157 31.823 -0.455 0.000 1.017 48 V HN 1.322 nan 8.190 nan 0.000 0.428 49 R N 2.361 122.751 120.500 -0.182 0.000 2.716 49 R HA 0.475 4.815 4.340 0.000 0.000 0.271 49 R C -1.704 174.529 176.300 -0.112 0.000 1.028 49 R CA -0.854 55.179 56.100 -0.110 0.000 0.883 49 R CB 2.103 32.365 30.300 -0.063 0.000 1.250 49 R HN 0.667 nan 8.270 nan 0.000 0.465 50 Q N 1.379 121.130 119.800 -0.082 0.000 2.490 50 Q HA 0.162 4.502 4.340 0.000 0.000 0.226 50 Q C 0.665 176.635 176.000 -0.050 0.000 1.132 50 Q CA 0.238 55.998 55.803 -0.072 0.000 0.928 50 Q CB 0.917 29.617 28.738 -0.064 0.000 1.299 50 Q HN 0.761 nan 8.270 nan 0.000 0.528 51 S N 1.446 117.120 115.700 -0.044 0.000 2.400 51 S HA -0.091 4.379 4.470 0.000 0.000 0.232 51 S C 0.831 175.420 174.600 -0.018 0.000 1.025 51 S CA 0.855 59.040 58.200 -0.025 0.000 0.993 51 S CB -0.144 63.048 63.200 -0.013 0.000 0.808 51 S HN 0.651 nan 8.310 nan 0.000 0.478 52 S N -1.242 114.444 115.700 -0.024 0.000 2.703 52 S HA 0.759 5.229 4.470 0.000 0.000 0.273 52 S C 0.874 175.458 174.600 -0.027 0.000 1.178 52 S CA -0.283 57.907 58.200 -0.017 0.000 0.838 52 S CB 0.608 63.805 63.200 -0.004 0.000 1.178 52 S HN 0.677 nan 8.310 nan 0.000 0.494 53 A N 0.899 123.708 122.820 -0.018 0.000 1.892 53 A HA -0.103 4.217 4.320 0.000 0.000 0.218 53 A C 1.987 179.539 177.584 -0.053 0.000 1.188 53 A CA 2.059 54.081 52.037 -0.025 0.000 0.631 53 A CB -1.022 17.976 19.000 -0.002 0.000 0.822 53 A HN 0.793 nan 8.150 nan 0.000 0.447 54 Q N -0.997 118.777 119.800 -0.043 0.000 2.319 54 Q HA 0.152 4.492 4.340 0.000 0.000 0.209 54 Q C -0.623 175.314 176.000 -0.106 0.000 0.884 54 Q CA -0.103 55.639 55.803 -0.101 0.000 0.938 54 Q CB 0.196 28.943 28.738 0.014 0.000 1.098 54 Q HN 0.515 nan 8.270 nan 0.000 0.517 55 N N 1.466 120.133 118.700 -0.055 0.000 2.362 55 N HA 0.347 5.087 4.740 0.000 0.000 0.298 55 N C -0.888 174.590 175.510 -0.052 0.000 1.048 55 N CA -0.345 52.682 53.050 -0.038 0.000 0.858 55 N CB 1.743 40.228 38.487 -0.003 0.000 1.218 55 N HN -0.018 nan 8.380 nan 0.000 0.488 56 R N 0.915 121.386 120.500 -0.049 0.000 2.514 56 R HA 0.380 4.720 4.340 0.000 0.000 0.301 56 R C -0.476 175.787 176.300 -0.061 0.000 0.962 56 R CA -0.642 55.406 56.100 -0.086 0.000 0.882 56 R CB 1.764 32.000 30.300 -0.107 0.000 1.143 56 R HN 0.406 nan 8.270 nan 0.000 0.452 57 K N 2.550 122.887 120.400 -0.105 0.000 2.376 57 K HA 0.299 4.619 4.320 0.000 0.000 0.257 57 K C -1.573 174.971 176.600 -0.093 0.000 0.939 57 K CA -0.510 55.757 56.287 -0.033 0.000 0.809 57 K CB 0.996 33.493 32.500 -0.004 0.000 1.121 57 K HN 0.390 nan 8.250 nan 0.000 0.425 58 Y N 1.295 121.605 120.300 0.016 0.000 2.342 58 Y HA 0.325 4.875 4.550 0.000 0.000 0.334 58 Y C 0.023 175.940 175.900 0.029 0.000 1.067 58 Y CA -0.321 57.792 58.100 0.023 0.000 1.128 58 Y CB 2.372 40.843 38.460 0.018 0.000 1.200 58 Y HN 0.421 nan 8.280 nan 0.000 0.464 59 T N 5.385 120.051 114.554 0.186 0.000 2.864 59 T HA 0.579 4.929 4.350 0.000 0.000 0.299 59 T C -0.636 174.150 174.700 0.143 0.000 1.011 59 T CA -0.464 61.715 62.100 0.133 0.000 0.975 59 T CB 0.152 69.075 68.868 0.091 0.000 0.962 59 T HN 0.347 nan 8.240 nan 0.000 0.448 60 I N 3.089 123.734 120.570 0.125 0.000 2.530 60 I HA 0.542 4.712 4.170 0.000 0.000 0.297 60 I C -0.083 176.101 176.117 0.111 0.000 1.011 60 I CA -0.829 60.542 61.300 0.118 0.000 1.107 60 I CB 1.913 39.962 38.000 0.081 0.000 1.285 60 I HN 0.256 nan 8.210 nan 0.000 0.436 61 K N 4.667 125.145 120.400 0.129 0.000 2.464 61 K HA 0.819 5.139 4.320 0.000 0.000 0.253 61 K C -1.643 175.037 176.600 0.134 0.000 0.933 61 K CA -0.827 55.539 56.287 0.132 0.000 0.801 61 K CB 3.193 35.781 32.500 0.145 0.000 1.271 61 K HN 0.240 nan 8.250 nan 0.000 0.430 62 V N 1.722 121.708 119.914 0.119 0.000 2.841 62 V HA 0.337 4.457 4.120 0.000 0.000 0.310 62 V C -1.058 175.070 176.094 0.056 0.000 1.090 62 V CA -0.861 61.499 62.300 0.100 0.000 0.930 62 V CB 2.191 34.068 31.823 0.088 0.000 1.014 62 V HN 0.749 nan 8.190 nan 0.000 0.425 63 E N 2.252 122.455 120.200 0.005 0.000 2.224 63 E HA 0.621 4.971 4.350 0.000 0.000 0.265 63 E C -1.561 174.909 176.600 -0.217 0.000 0.878 63 E CA -0.541 55.761 56.400 -0.163 0.000 0.759 63 E CB 2.618 32.208 29.700 -0.184 0.000 1.164 63 E HN 0.437 nan 8.360 nan 0.000 0.414 64 V N 5.450 125.193 119.914 -0.286 0.000 2.357 64 V HA 0.382 4.502 4.120 0.000 0.000 0.284 64 V C -2.144 173.658 176.094 -0.487 0.000 1.018 64 V CA -1.709 60.337 62.300 -0.424 0.000 0.841 64 V CB 1.252 32.985 31.823 -0.150 0.000 0.991 64 V HN 0.566 nan 8.190 nan 0.000 0.437 65 P HA 0.423 nan 4.420 nan 0.000 0.285 65 P C -1.284 175.649 177.300 -0.612 0.000 1.269 65 P CA -0.995 61.769 63.100 -0.560 0.000 0.844 65 P CB 1.715 33.121 31.700 -0.489 0.000 1.094 66 K N 2.191 122.119 120.400 -0.786 0.000 2.354 66 K HA 0.287 4.607 4.320 0.000 0.000 0.257 66 K C -0.953 175.297 176.600 -0.584 0.000 1.062 66 K CA -0.813 54.906 56.287 -0.947 0.000 0.971 66 K CB -0.663 30.590 32.500 -2.078 0.000 1.305 66 K HN 0.126 nan 8.250 nan 0.000 0.449 67 V N 3.261 122.957 119.914 -0.363 0.000 2.694 67 V HA 0.431 4.551 4.120 0.000 0.000 0.306 67 V C 0.405 176.383 176.094 -0.192 0.000 1.054 67 V CA 0.705 62.867 62.300 -0.229 0.000 1.161 67 V CB 0.264 32.003 31.823 -0.140 0.000 0.916 67 V HN 0.897 nan 8.190 nan 0.000 0.490 68 A N 4.054 126.786 122.820 -0.148 0.000 2.601 68 A HA 0.750 5.070 4.320 0.000 0.000 0.291 68 A C -0.526 177.017 177.584 -0.069 0.000 1.075 68 A CA -0.624 51.350 52.037 -0.104 0.000 0.671 68 A CB 1.735 20.666 19.000 -0.114 0.000 1.277 68 A HN 0.599 nan 8.150 nan 0.000 0.417 69 T N 1.588 116.114 114.554 -0.045 0.000 2.794 69 T HA 0.543 4.893 4.350 0.000 0.000 0.280 69 T C -0.364 174.323 174.700 -0.021 0.000 0.987 69 T CA -0.167 61.915 62.100 -0.031 0.000 0.993 69 T CB 1.159 70.013 68.868 -0.022 0.000 0.939 69 T HN 0.619 nan 8.240 nan 0.000 0.449 70 Q N 2.570 122.360 119.800 -0.017 0.000 2.325 70 Q HA 0.410 4.750 4.340 0.000 0.000 0.262 70 Q C -1.165 174.833 176.000 -0.004 0.000 0.968 70 Q CA -0.529 55.270 55.803 -0.008 0.000 0.877 70 Q CB 0.869 29.603 28.738 -0.006 0.000 1.253 70 Q HN 0.533 nan 8.270 nan 0.000 0.448 71 T N 3.211 117.764 114.554 -0.001 0.000 2.771 71 T HA 0.508 4.858 4.350 0.000 0.000 0.281 71 T C -0.986 173.716 174.700 0.003 0.000 0.982 71 T CA -0.410 61.690 62.100 0.000 0.000 0.978 71 T CB 1.213 70.082 68.868 0.000 0.000 0.930 71 T HN 0.404 nan 8.240 nan 0.000 0.447 72 V N 2.538 122.454 119.914 0.003 0.000 2.577 72 V HA 0.601 4.721 4.120 0.000 0.000 0.294 72 V C 0.774 176.870 176.094 0.003 0.000 1.052 72 V CA -0.190 62.112 62.300 0.004 0.000 0.891 72 V CB 1.342 33.168 31.823 0.005 0.000 1.017 72 V HN 1.148 nan 8.190 nan 0.000 0.436 73 G N 3.430 112.232 108.800 0.004 0.000 2.148 73 G HA2 0.054 4.014 3.960 0.000 0.000 0.254 73 G HA3 0.054 4.014 3.960 0.000 0.000 0.254 73 G C 1.212 176.113 174.900 0.002 0.000 0.981 73 G CA 0.810 45.912 45.100 0.003 0.000 0.670 73 G HN 2.394 nan 8.290 nan 0.000 0.528 74 G N -2.796 106.005 108.800 0.002 0.000 2.175 74 G HA2 -0.002 3.958 3.960 0.000 0.000 0.244 74 G HA3 -0.002 3.958 3.960 0.000 0.000 0.244 74 G C 0.327 175.227 174.900 0.000 0.000 0.982 74 G CA 0.482 45.583 45.100 0.001 0.000 0.641 74 G HN 1.696 nan 8.290 nan 0.000 0.527 75 V N 2.341 122.255 119.914 0.000 0.000 2.350 75 V HA 0.519 4.639 4.120 0.000 0.000 0.276 75 V C 0.336 176.429 176.094 -0.001 0.000 1.028 75 V CA -0.313 61.987 62.300 -0.000 0.000 0.860 75 V CB 1.203 33.026 31.823 0.000 0.000 0.990 75 V HN 0.530 nan 8.190 nan 0.000 0.453 76 E N 6.262 126.460 120.200 -0.003 0.000 2.175 76 E HA 0.759 5.109 4.350 0.000 0.000 0.278 76 E C -1.319 175.277 176.600 -0.006 0.000 0.969 76 E CA -0.789 55.608 56.400 -0.005 0.000 0.796 76 E CB 2.032 31.728 29.700 -0.006 0.000 1.104 76 E HN 0.509 nan 8.360 nan 0.000 0.395 77 L N 2.819 124.037 121.223 -0.008 0.000 2.341 77 L HA 0.513 4.853 4.340 0.000 0.000 0.267 77 L C -2.418 174.442 176.870 -0.016 0.000 1.009 77 L CA -2.816 52.019 54.840 -0.010 0.000 0.819 77 L CB 2.163 44.218 42.059 -0.007 0.000 1.323 77 L HN 0.461 nan 8.230 nan 0.000 0.425 78 P HA 0.232 nan 4.420 nan 0.000 0.287 78 P C -0.838 176.442 177.300 -0.034 0.000 1.294 78 P CA -0.243 62.840 63.100 -0.028 0.000 0.776 78 P CB 1.246 32.931 31.700 -0.025 0.000 0.889 79 V N 0.357 120.243 119.914 -0.048 0.000 3.084 79 V HA 0.977 5.097 4.120 0.000 0.000 0.311 79 V C -1.162 174.875 176.094 -0.095 0.000 1.311 79 V CA -1.680 60.587 62.300 -0.054 0.000 1.062 79 V CB 1.553 33.354 31.823 -0.037 0.000 1.113 79 V HN 0.436 nan 8.190 nan 0.000 0.468 80 A N -0.288 122.467 122.820 -0.107 0.000 2.291 80 A HA 0.870 5.190 4.320 0.000 0.000 0.311 80 A C 1.022 178.502 177.584 -0.173 0.000 1.224 80 A CA -0.054 51.871 52.037 -0.187 0.000 0.821 80 A CB 1.025 19.913 19.000 -0.186 0.000 1.172 80 A HN 2.127 nan 8.150 nan 0.000 0.494 81 A N 3.220 125.879 122.820 -0.269 0.000 1.917 81 A HA 0.112 4.432 4.320 0.000 0.000 0.219 81 A C 0.895 178.468 177.584 -0.019 0.000 1.182 81 A CA 1.864 53.795 52.037 -0.177 0.000 0.633 81 A CB -0.442 18.388 19.000 -0.283 0.000 0.819 81 A HN 1.481 nan 8.150 nan 0.000 0.448 82 W N -4.120 117.164 121.300 -0.027 0.000 2.926 82 W HA 0.721 5.381 4.660 -0.000 0.000 0.361 82 W C -1.044 175.431 176.519 -0.073 0.000 1.195 82 W CA -1.164 56.173 57.345 -0.014 0.000 1.177 82 W CB 0.430 29.894 29.460 0.006 0.000 1.453 82 W HN -0.072 nan 8.180 nan 0.000 0.571 83 R N 0.802 121.508 120.500 0.343 0.000 2.725 83 R HA 0.521 4.861 4.340 0.000 0.000 0.277 83 R C -0.885 175.433 176.300 0.030 0.000 0.987 83 R CA -0.791 55.296 56.100 -0.021 0.000 0.901 83 R CB 2.596 32.630 30.300 -0.444 0.000 1.207 83 R HN 0.404 nan 8.270 nan 0.000 0.463 84 S N 1.628 117.282 115.700 -0.077 0.000 2.462 84 S HA 0.477 4.947 4.470 0.000 0.000 0.294 84 S C -1.395 173.090 174.600 -0.191 0.000 1.144 84 S CA -0.445 57.766 58.200 0.017 0.000 1.088 84 S CB 0.365 63.630 63.200 0.108 0.000 1.009 84 S HN 0.378 nan 8.310 nan 0.000 0.484 85 Y N 3.958 124.300 120.300 0.071 0.000 2.328 85 Y HA 0.567 5.117 4.550 0.000 0.000 0.337 85 Y C -0.176 175.754 175.900 0.051 0.000 0.966 85 Y CA -0.965 57.169 58.100 0.057 0.000 1.136 85 Y CB 1.358 39.848 38.460 0.050 0.000 1.170 85 Y HN 0.548 nan 8.280 nan 0.000 0.470 86 L N 4.560 125.886 121.223 0.173 0.000 2.305 86 L HA 0.591 4.931 4.340 0.000 0.000 0.284 86 L C -1.438 175.506 176.870 0.122 0.000 1.013 86 L CA -0.506 54.408 54.840 0.123 0.000 0.819 86 L CB 1.021 43.132 42.059 0.087 0.000 1.227 86 L HN 0.632 nan 8.230 nan 0.000 0.417 87 N N 6.603 125.365 118.700 0.103 0.000 2.399 87 N HA 0.736 5.476 4.740 0.000 0.000 0.280 87 N C -1.040 174.512 175.510 0.070 0.000 1.008 87 N CA -0.619 52.485 53.050 0.091 0.000 0.894 87 N CB 1.652 40.189 38.487 0.082 0.000 1.273 87 N HN 0.709 nan 8.380 nan 0.000 0.486 88 M N -0.538 119.104 119.600 0.069 0.000 2.457 88 M HA 0.595 5.075 4.480 0.000 0.000 0.300 88 M C -1.515 174.825 176.300 0.068 0.000 1.141 88 M CA -0.664 54.671 55.300 0.058 0.000 0.901 88 M CB 2.533 35.160 32.600 0.044 0.000 1.687 88 M HN 0.193 nan 8.290 nan 0.000 0.449 89 E N 2.713 122.951 120.200 0.063 0.000 2.224 89 E HA 0.586 4.936 4.350 0.000 0.000 0.265 89 E C -1.904 174.742 176.600 0.077 0.000 0.878 89 E CA -0.902 55.544 56.400 0.077 0.000 0.759 89 E CB 3.291 33.029 29.700 0.063 0.000 1.164 89 E HN 0.668 nan 8.360 nan 0.000 0.414 90 L N 2.216 123.508 121.223 0.115 0.000 2.349 90 L HA 0.408 4.748 4.340 0.000 0.000 0.278 90 L C -0.916 176.049 176.870 0.158 0.000 0.996 90 L CA -0.069 54.835 54.840 0.107 0.000 0.825 90 L CB 1.932 44.027 42.059 0.061 0.000 1.243 90 L HN 0.323 nan 8.230 nan 0.000 0.412 91 T N 6.810 121.427 114.554 0.105 0.000 2.771 91 T HA 0.650 5.000 4.350 0.000 0.000 0.281 91 T C -0.264 174.492 174.700 0.093 0.000 0.982 91 T CA -0.021 62.136 62.100 0.095 0.000 0.978 91 T CB 0.482 69.386 68.868 0.060 0.000 0.930 91 T HN 0.441 nan 8.240 nan 0.000 0.447 92 I N 5.564 126.196 120.570 0.104 0.000 2.447 92 I HA 0.335 4.505 4.170 0.000 0.000 0.287 92 I C -2.454 173.692 176.117 0.049 0.000 1.023 92 I CA -2.760 58.594 61.300 0.090 0.000 1.083 92 I CB 2.356 40.434 38.000 0.130 0.000 1.245 92 I HN 0.318 nan 8.210 nan 0.000 0.434 93 P HA 0.107 nan 4.420 nan 0.000 0.269 93 P C 1.124 178.366 177.300 -0.096 0.000 1.209 93 P CA -0.254 62.851 63.100 0.008 0.000 0.776 93 P CB 0.579 32.373 31.700 0.155 0.000 0.876 94 I N -2.338 118.041 120.570 -0.318 0.000 3.010 94 I HA -0.149 4.021 4.170 0.000 0.000 0.271 94 I C 0.516 176.392 176.117 -0.402 0.000 1.293 94 I CA 1.392 62.466 61.300 -0.377 0.000 1.452 94 I CB -0.800 36.924 38.000 -0.460 0.000 1.082 94 I HN 0.061 nan 8.210 nan 0.000 0.484 95 F N 2.274 122.235 119.950 0.017 0.000 2.743 95 F HA 0.406 4.933 4.527 -0.000 0.000 0.297 95 F C 1.867 177.677 175.800 0.017 0.000 1.131 95 F CA -0.193 57.816 58.000 0.015 0.000 1.426 95 F CB -0.598 38.409 39.000 0.012 0.000 1.116 95 F HN 0.029 nan 8.300 nan 0.000 0.583 96 A N 1.093 123.994 122.820 0.135 0.000 2.492 96 A HA 0.402 4.722 4.320 0.000 0.000 0.254 96 A C 0.831 178.456 177.584 0.068 0.000 1.091 96 A CA 0.098 52.193 52.037 0.097 0.000 0.768 96 A CB -0.370 18.675 19.000 0.074 0.000 1.028 96 A HN 0.312 nan 8.150 nan 0.000 0.498 97 T N 0.582 115.174 114.554 0.063 0.000 2.814 97 T HA 0.218 4.568 4.350 0.000 0.000 0.284 97 T C 0.986 175.707 174.700 0.036 0.000 0.998 97 T CA -0.160 61.968 62.100 0.047 0.000 0.935 97 T CB 0.313 69.207 68.868 0.043 0.000 1.167 97 T HN 0.457 nan 8.240 nan 0.000 0.545 98 N N 0.309 119.026 118.700 0.028 0.000 2.244 98 N HA -0.028 4.712 4.740 0.000 0.000 0.183 98 N C 2.174 177.693 175.510 0.015 0.000 1.016 98 N CA 1.318 54.381 53.050 0.021 0.000 0.866 98 N CB -0.652 37.846 38.487 0.018 0.000 0.980 98 N HN 0.647 nan 8.380 nan 0.000 0.430 99 S N 0.697 116.407 115.700 0.016 0.000 2.368 99 S HA -0.078 4.392 4.470 0.000 0.000 0.224 99 S C 1.192 175.799 174.600 0.012 0.000 1.029 99 S CA 0.977 59.184 58.200 0.012 0.000 0.988 99 S CB -0.254 62.953 63.200 0.013 0.000 0.838 99 S HN 0.291 nan 8.310 nan 0.000 0.462 100 D N 1.232 121.644 120.400 0.021 0.000 2.144 100 D HA -0.051 4.589 4.640 0.000 0.000 0.199 100 D C 1.969 178.279 176.300 0.016 0.000 0.984 100 D CA 0.833 54.847 54.000 0.024 0.000 0.834 100 D CB -0.552 40.273 40.800 0.040 0.000 0.955 100 D HN 0.381 nan 8.370 nan 0.000 0.465 101 C N 0.492 119.801 119.300 0.015 0.000 2.450 101 C HA -0.018 4.442 4.460 0.000 0.000 0.279 101 C C 2.605 177.584 174.990 -0.018 0.000 1.335 101 C CA 0.088 59.107 59.018 0.001 0.000 1.749 101 C CB -0.688 27.058 27.740 0.009 0.000 1.963 101 C HN 0.371 nan 8.230 nan 0.000 0.501 102 E N 0.460 120.652 120.200 -0.012 0.000 2.110 102 E HA -0.208 4.142 4.350 0.000 0.000 0.193 102 E C 1.967 178.554 176.600 -0.021 0.000 0.988 102 E CA 0.856 57.244 56.400 -0.020 0.000 0.804 102 E CB -0.152 29.541 29.700 -0.012 0.000 0.745 102 E HN 0.510 nan 8.360 nan 0.000 0.458 103 L N 0.498 121.713 121.223 -0.013 0.000 2.056 103 L HA -0.120 4.220 4.340 0.000 0.000 0.207 103 L C 1.949 178.809 176.870 -0.017 0.000 1.078 103 L CA 1.401 56.234 54.840 -0.011 0.000 0.749 103 L CB -0.156 41.902 42.059 -0.003 0.000 0.901 103 L HN 0.155 nan 8.230 nan 0.000 0.433 104 I N -1.632 118.927 120.570 -0.018 0.000 2.208 104 I HA -0.305 3.865 4.170 0.000 0.000 0.245 104 I C 2.281 178.372 176.117 -0.042 0.000 1.097 104 I CA 1.187 62.473 61.300 -0.025 0.000 1.363 104 I CB -0.280 37.705 38.000 -0.025 0.000 1.051 104 I HN 0.070 nan 8.210 nan 0.000 0.413 105 V N 0.588 120.470 119.914 -0.054 0.000 2.358 105 V HA -0.270 3.850 4.120 0.000 0.000 0.246 105 V C 2.441 178.505 176.094 -0.050 0.000 1.047 105 V CA 1.682 63.941 62.300 -0.067 0.000 1.035 105 V CB -0.657 31.120 31.823 -0.076 0.000 0.658 105 V HN 0.364 nan 8.190 nan 0.000 0.452 106 K N 0.164 120.542 120.400 -0.038 0.000 2.063 106 K HA -0.170 4.150 4.320 0.000 0.000 0.208 106 K C 2.299 178.883 176.600 -0.026 0.000 1.048 106 K CA 1.547 57.816 56.287 -0.030 0.000 0.928 106 K CB -0.427 32.060 32.500 -0.022 0.000 0.713 106 K HN 0.487 nan 8.250 nan 0.000 0.442 107 A N 1.287 124.092 122.820 -0.024 0.000 1.902 107 A HA -0.156 4.164 4.320 0.000 0.000 0.217 107 A C 2.159 179.729 177.584 -0.023 0.000 1.181 107 A CA 1.446 53.471 52.037 -0.020 0.000 0.623 107 A CB -0.390 18.600 19.000 -0.016 0.000 0.818 107 A HN 0.194 nan 8.150 nan 0.000 0.443 108 M N -1.055 118.527 119.600 -0.031 0.000 2.132 108 M HA -0.213 4.267 4.480 0.000 0.000 0.263 108 M C 2.467 178.748 176.300 -0.031 0.000 1.065 108 M CA 1.638 56.919 55.300 -0.033 0.000 1.122 108 M CB -0.342 32.228 32.600 -0.049 0.000 1.365 108 M HN 0.505 nan 8.290 nan 0.000 0.411 109 Q N -0.490 119.289 119.800 -0.034 0.000 2.084 109 Q HA -0.111 4.229 4.340 0.000 0.000 0.202 109 Q C 2.163 178.150 176.000 -0.022 0.000 0.978 109 Q CA 1.464 57.249 55.803 -0.031 0.000 0.844 109 Q CB -0.404 28.313 28.738 -0.034 0.000 0.898 109 Q HN 0.673 nan 8.270 nan 0.000 0.426 110 G N 1.180 109.968 108.800 -0.021 0.000 2.418 110 G HA2 -0.261 3.699 3.960 0.000 0.000 0.217 110 G HA3 -0.261 3.699 3.960 0.000 0.000 0.217 110 G C 1.405 176.296 174.900 -0.015 0.000 1.158 110 G CA 0.657 45.746 45.100 -0.017 0.000 0.771 110 G HN 0.279 nan 8.290 nan 0.000 0.545 111 L N 0.113 121.327 121.223 -0.015 0.000 2.081 111 L HA 0.010 4.350 4.340 0.000 0.000 0.212 111 L C 2.130 178.994 176.870 -0.010 0.000 1.080 111 L CA 1.611 56.443 54.840 -0.013 0.000 0.754 111 L CB -0.109 41.943 42.059 -0.012 0.000 0.893 111 L HN 0.219 nan 8.230 nan 0.000 0.433 112 L N -1.052 120.165 121.223 -0.010 0.000 2.667 112 L HA 0.158 4.498 4.340 0.000 0.000 0.232 112 L C 0.848 177.714 176.870 -0.006 0.000 1.138 112 L CA -0.322 54.514 54.840 -0.006 0.000 0.921 112 L CB -0.317 41.739 42.059 -0.004 0.000 1.180 112 L HN 0.074 nan 8.230 nan 0.000 0.487 113 K N 1.184 121.578 120.400 -0.009 0.000 2.485 113 K HA -0.038 4.282 4.320 0.000 0.000 0.277 113 K C -0.155 176.442 176.600 -0.005 0.000 0.990 113 K CA -0.255 56.027 56.287 -0.008 0.000 0.994 113 K CB 0.482 32.976 32.500 -0.010 0.000 0.906 113 K HN -0.097 nan 8.250 nan 0.000 0.488 114 D N 2.412 122.810 120.400 -0.003 0.000 2.533 114 D HA 0.077 4.717 4.640 0.000 0.000 0.236 114 D C 1.082 177.381 176.300 -0.002 0.000 1.137 114 D CA 1.824 55.824 54.000 0.000 0.000 0.867 114 D CB 0.791 41.591 40.800 0.001 0.000 1.170 114 D HN 0.787 nan 8.370 nan 0.000 0.474 115 G N 2.685 111.485 108.800 0.000 0.000 2.258 115 G HA2 -0.269 3.691 3.960 0.000 0.000 0.233 115 G HA3 -0.269 3.691 3.960 0.000 0.000 0.233 115 G C 0.598 175.492 174.900 -0.010 0.000 1.006 115 G CA -0.293 44.805 45.100 -0.002 0.000 0.620 115 G HN 0.524 nan 8.290 nan 0.000 0.511 116 N N 1.726 120.419 118.700 -0.012 0.000 2.467 116 N HA 0.430 5.170 4.740 0.000 0.000 0.262 116 N C -0.983 174.512 175.510 -0.026 0.000 1.234 116 N CA -1.240 51.798 53.050 -0.019 0.000 0.952 116 N CB 0.841 39.318 38.487 -0.017 0.000 1.158 116 N HN 0.033 nan 8.380 nan 0.000 0.463 117 P HA -0.176 nan 4.420 nan 0.000 0.213 117 P C 1.389 178.666 177.300 -0.038 0.000 1.176 117 P CA 1.253 64.317 63.100 -0.059 0.000 0.919 117 P CB 0.180 31.837 31.700 -0.072 0.000 0.791 118 I N -0.232 120.323 120.570 -0.025 0.000 2.091 118 I HA -0.171 3.999 4.170 0.000 0.000 0.239 118 I C -0.442 175.676 176.117 0.002 0.000 1.061 118 I CA 2.440 63.734 61.300 -0.010 0.000 1.317 118 I CB -3.191 34.805 38.000 -0.006 0.000 1.031 118 I HN 0.099 nan 8.210 nan 0.000 0.401 119 P HA -0.071 nan 4.420 nan 0.000 0.218 119 P C 1.865 179.175 177.300 0.017 0.000 1.149 119 P CA 1.412 64.518 63.100 0.011 0.000 0.817 119 P CB -0.047 31.657 31.700 0.007 0.000 0.785 120 S N 0.336 116.043 115.700 0.012 0.000 2.368 120 S HA -0.082 4.388 4.470 0.000 0.000 0.225 120 S C 2.234 176.859 174.600 0.042 0.000 1.030 120 S CA 1.376 59.589 58.200 0.023 0.000 0.999 120 S CB -0.995 62.212 63.200 0.012 0.000 0.844 120 S HN 0.206 nan 8.310 nan 0.000 0.459 121 A N 1.590 124.432 122.820 0.036 0.000 1.877 121 A HA -0.034 4.286 4.320 0.000 0.000 0.216 121 A C 2.091 179.707 177.584 0.053 0.000 1.186 121 A CA 1.227 53.302 52.037 0.062 0.000 0.620 121 A CB -0.768 18.259 19.000 0.044 0.000 0.822 121 A HN 0.461 nan 8.150 nan 0.000 0.443 122 I N -0.058 120.534 120.570 0.037 0.000 2.163 122 I HA -0.292 3.878 4.170 0.000 0.000 0.243 122 I C 2.822 178.961 176.117 0.037 0.000 1.085 122 I CA 1.185 62.505 61.300 0.034 0.000 1.347 122 I CB -0.304 37.715 38.000 0.031 0.000 1.044 122 I HN 0.342 nan 8.210 nan 0.000 0.408 123 A N 0.302 123.144 122.820 0.038 0.000 2.178 123 A HA 0.107 4.427 4.320 0.000 0.000 0.218 123 A C 1.921 179.529 177.584 0.039 0.000 1.157 123 A CA 1.542 53.602 52.037 0.039 0.000 0.689 123 A CB -0.486 18.536 19.000 0.035 0.000 0.787 123 A HN 0.454 nan 8.150 nan 0.000 0.465 124 A N -1.253 121.593 122.820 0.043 0.000 2.606 124 A HA 0.400 4.720 4.320 0.000 0.000 0.290 124 A C 0.615 178.218 177.584 0.032 0.000 1.174 124 A CA 0.081 52.143 52.037 0.042 0.000 0.958 124 A CB -0.206 18.829 19.000 0.058 0.000 1.194 124 A HN 0.327 nan 8.150 nan 0.000 0.526 125 N N 0.025 118.740 118.700 0.026 0.000 2.708 125 N HA -0.145 4.595 4.740 0.000 0.000 0.251 125 N C -0.047 175.475 175.510 0.019 0.000 1.123 125 N CA 1.371 54.428 53.050 0.011 0.000 0.739 125 N CB -1.120 37.365 38.487 -0.003 0.000 1.113 125 N HN 0.543 nan 8.380 nan 0.000 0.561 126 S N -1.545 114.183 115.700 0.047 0.000 2.766 126 S HA 0.850 5.320 4.470 0.000 0.000 0.307 126 S C 0.972 175.627 174.600 0.090 0.000 1.121 126 S CA -0.191 58.054 58.200 0.075 0.000 0.980 126 S CB 2.355 65.638 63.200 0.137 0.000 1.159 126 S HN 0.372 nan 8.310 nan 0.000 0.546 127 G N -0.217 108.660 108.800 0.128 0.000 3.122 127 G HA2 0.627 4.587 3.960 0.000 0.000 0.180 127 G HA3 0.627 4.587 3.960 0.000 0.000 0.180 127 G C -0.923 174.067 174.900 0.149 0.000 1.279 127 G CA -0.613 44.551 45.100 0.106 0.000 0.987 127 G HN 0.503 nan 8.290 nan 0.000 0.589 128 I N 0.710 121.335 120.570 0.092 0.000 2.428 128 I HA 0.496 4.666 4.170 0.000 0.000 0.296 128 I C -0.336 175.844 176.117 0.105 0.000 0.985 128 I CA -0.581 60.724 61.300 0.009 0.000 1.260 128 I CB 0.590 38.572 38.000 -0.031 0.000 1.389 128 I HN 0.682 nan 8.210 nan 0.000 0.484 129 Y N 0.000 120.300 120.300 -0.000 0.000 2.660 129 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 129 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 129 Y CB 0.000 38.459 38.460 -0.001 0.000 1.050 129 Y HN 0.000 nan 8.280 nan 0.000 0.758