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 1mva_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASNFTQFVLV DNGGTGDVTV APSNFANGVA EWISSNSRSQ AYKVACSVRQ 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 52.072 52.037 0.058 0.000 0.836 1 A CB 0.000 19.033 19.000 0.055 0.000 0.831 2 S N -0.630 115.128 115.700 0.097 0.000 3.056 2 S HA 0.175 4.645 4.470 0.000 0.000 0.260 2 S C -0.657 174.035 174.600 0.154 0.000 0.486 2 S CA 0.392 58.673 58.200 0.135 0.000 0.578 2 S CB -0.786 62.495 63.200 0.135 0.000 0.758 2 S HN 2.097 nan 8.310 nan 0.000 0.680 3 N N 3.345 122.146 118.700 0.168 0.000 2.336 3 N HA 0.148 4.888 4.740 0.000 0.000 0.189 3 N C 0.036 175.730 175.510 0.306 0.000 1.113 3 N CA -0.168 52.989 53.050 0.178 0.000 0.858 3 N CB -0.076 38.484 38.487 0.121 0.000 0.970 3 N HN 0.415 nan 8.380 nan 0.000 0.471 4 F N 3.368 123.375 119.950 0.095 0.000 2.652 4 F HA 0.293 4.820 4.527 0.000 0.000 0.352 4 F C 0.263 176.121 175.800 0.096 0.000 1.259 4 F CA -1.025 56.996 58.000 0.036 0.000 1.249 4 F CB -1.164 37.748 39.000 -0.146 0.000 1.628 4 F HN 0.019 nan 8.300 nan 0.000 0.654 5 T N 1.005 115.875 114.554 0.528 0.000 2.907 5 T HA 0.497 4.847 4.350 0.000 0.000 0.290 5 T C -0.426 174.619 174.700 0.575 0.000 1.066 5 T CA -1.059 61.259 62.100 0.364 0.000 1.012 5 T CB 1.963 70.984 68.868 0.255 0.000 1.184 5 T HN 0.480 nan 8.240 nan 0.000 0.522 6 Q N 0.641 120.653 119.800 0.353 0.000 2.306 6 Q HA 0.606 4.946 4.340 0.000 0.000 0.241 6 Q C -1.029 175.179 176.000 0.347 0.000 0.948 6 Q CA -0.863 55.139 55.803 0.332 0.000 0.886 6 Q CB 0.547 29.362 28.738 0.128 0.000 1.227 6 Q HN 0.766 nan 8.270 nan 0.000 0.457 7 F N -1.581 118.399 119.950 0.049 0.000 2.686 7 F HA 0.559 5.086 4.527 0.000 0.000 0.311 7 F C -1.493 174.269 175.800 -0.063 0.000 1.128 7 F CA -1.613 56.371 58.000 -0.028 0.000 0.946 7 F CB 1.059 40.010 39.000 -0.082 0.000 1.336 7 F HN 0.390 nan 8.300 nan 0.000 0.457 8 V N 4.226 124.181 119.914 0.067 0.000 2.368 8 V HA 0.288 4.408 4.120 0.000 0.000 0.266 8 V C 0.203 176.280 176.094 -0.028 0.000 1.045 8 V CA -0.220 62.038 62.300 -0.070 0.000 0.899 8 V CB 0.783 32.584 31.823 -0.036 0.000 1.006 8 V HN 0.992 nan 8.190 nan 0.000 0.470 9 L N 7.114 128.208 121.223 -0.215 0.000 2.068 9 L HA 0.269 4.609 4.340 0.000 0.000 0.204 9 L C 0.757 177.573 176.870 -0.090 0.000 1.076 9 L CA 1.835 56.597 54.840 -0.131 0.000 0.753 9 L CB 0.309 42.200 42.059 -0.281 0.000 0.910 9 L HN 0.550 nan 8.230 nan 0.000 0.439 10 V N 1.239 121.054 119.914 -0.166 0.000 2.326 10 V HA 0.258 4.378 4.120 0.000 0.000 0.281 10 V C -0.969 175.073 176.094 -0.086 0.000 1.015 10 V CA -0.878 61.355 62.300 -0.111 0.000 0.823 10 V CB 0.964 32.700 31.823 -0.146 0.000 1.009 10 V HN 0.151 nan 8.190 nan 0.000 0.436 11 D N 4.155 124.528 120.400 -0.044 0.000 2.422 11 D HA 0.122 4.762 4.640 0.000 0.000 0.227 11 D C 0.530 176.814 176.300 -0.028 0.000 1.190 11 D CA 0.030 54.010 54.000 -0.034 0.000 0.905 11 D CB 0.497 41.287 40.800 -0.017 0.000 1.034 11 D HN 0.367 nan 8.370 nan 0.000 0.507 12 N N 2.755 121.435 118.700 -0.034 0.000 2.378 12 N HA 0.218 4.958 4.740 0.000 0.000 0.243 12 N C 0.308 175.807 175.510 -0.019 0.000 1.137 12 N CA 0.119 53.155 53.050 -0.024 0.000 0.862 12 N CB 0.418 38.889 38.487 -0.027 0.000 1.116 12 N HN 0.637 nan 8.380 nan 0.000 0.499 13 G N 0.307 109.097 108.800 -0.017 0.000 2.387 13 G HA2 -0.166 3.794 3.960 0.000 0.000 0.270 13 G HA3 -0.166 3.794 3.960 0.000 0.000 0.270 13 G C 1.178 176.069 174.900 -0.015 0.000 0.957 13 G CA 0.595 45.687 45.100 -0.013 0.000 1.352 13 G HN 0.613 nan 8.290 nan 0.000 0.457 14 G N 0.527 109.317 108.800 -0.017 0.000 2.650 14 G HA2 -0.114 3.846 3.960 0.000 0.000 0.245 14 G HA3 -0.114 3.846 3.960 0.000 0.000 0.245 14 G C 1.114 176.002 174.900 -0.021 0.000 1.044 14 G CA 1.908 46.997 45.100 -0.018 0.000 0.669 14 G HN 2.660 nan 8.290 nan 0.000 0.548 15 T N -2.879 111.663 114.554 -0.020 0.000 2.821 15 T HA 0.645 4.995 4.350 0.000 0.000 0.307 15 T C 1.004 175.690 174.700 -0.024 0.000 1.034 15 T CA 0.646 62.734 62.100 -0.020 0.000 0.953 15 T CB 1.110 69.970 68.868 -0.014 0.000 0.968 15 T HN 2.220 nan 8.240 nan 0.000 0.462 16 G N 2.792 111.574 108.800 -0.031 0.000 2.165 16 G HA2 -0.164 3.796 3.960 0.000 0.000 0.226 16 G HA3 -0.164 3.796 3.960 0.000 0.000 0.226 16 G C -0.433 174.433 174.900 -0.056 0.000 1.035 16 G CA -0.482 44.596 45.100 -0.037 0.000 0.744 16 G HN 0.789 nan 8.290 nan 0.000 0.501 17 D N -0.398 119.963 120.400 -0.064 0.000 2.372 17 D HA 0.436 5.076 4.640 0.000 0.000 0.243 17 D C 0.605 176.824 176.300 -0.135 0.000 1.121 17 D CA 0.008 53.957 54.000 -0.086 0.000 0.898 17 D CB 1.742 42.501 40.800 -0.069 0.000 1.202 17 D HN 0.118 nan 8.370 nan 0.000 0.428 18 V N 2.256 122.045 119.914 -0.209 0.000 2.333 18 V HA 0.310 4.430 4.120 0.000 0.000 0.274 18 V C 0.629 176.532 176.094 -0.318 0.000 1.028 18 V CA -0.535 61.563 62.300 -0.338 0.000 0.851 18 V CB 0.997 32.431 31.823 -0.650 0.000 1.000 18 V HN 0.685 nan 8.190 nan 0.000 0.456 19 T N 2.861 117.262 114.554 -0.255 0.000 2.925 19 T HA 0.772 5.122 4.350 0.000 0.000 0.285 19 T C -0.765 173.767 174.700 -0.280 0.000 1.021 19 T CA -0.669 61.280 62.100 -0.251 0.000 1.042 19 T CB 1.945 70.724 68.868 -0.148 0.000 1.037 19 T HN 0.300 nan 8.240 nan 0.000 0.481 20 V N 1.643 121.330 119.914 -0.379 0.000 2.656 20 V HA 0.817 4.937 4.120 0.000 0.000 0.307 20 V C -0.154 175.875 176.094 -0.108 0.000 1.051 20 V CA -0.614 61.507 62.300 -0.297 0.000 0.893 20 V CB 1.615 33.110 31.823 -0.546 0.000 0.999 20 V HN 1.393 nan 8.190 nan 0.000 0.426 21 A N 6.620 129.483 122.820 0.071 0.000 2.380 21 A HA 0.967 5.287 4.320 0.000 0.000 0.315 21 A C -2.954 174.673 177.584 0.071 0.000 1.101 21 A CA -2.074 50.038 52.037 0.124 0.000 0.771 21 A CB 1.827 20.830 19.000 0.005 0.000 1.287 21 A HN 0.618 nan 8.150 nan 0.000 0.436 22 P HA 0.028 nan 4.420 nan 0.000 0.262 22 P C 0.570 177.603 177.300 -0.446 0.000 1.182 22 P CA 0.906 63.559 63.100 -0.746 0.000 0.761 22 P CB 0.794 31.773 31.700 -1.203 0.000 0.795 23 S N 0.943 116.447 115.700 -0.328 0.000 2.744 23 S HA 0.249 4.719 4.470 0.000 0.000 0.265 23 S C 0.255 174.807 174.600 -0.081 0.000 1.065 23 S CA -0.183 57.926 58.200 -0.151 0.000 1.191 23 S CB -0.010 63.165 63.200 -0.041 0.000 1.150 23 S HN 0.440 nan 8.310 nan 0.000 0.646 24 N N -0.536 118.139 118.700 -0.043 0.000 3.049 24 N HA 0.363 5.103 4.740 0.000 0.000 0.244 24 N C -2.066 173.571 175.510 0.212 0.000 1.203 24 N CA -0.485 52.609 53.050 0.074 0.000 0.945 24 N CB 1.074 39.606 38.487 0.075 0.000 1.616 24 N HN 0.033 nan 8.380 nan 0.000 0.505 25 F N 1.088 121.095 119.950 0.095 0.000 2.859 25 F HA 0.552 5.079 4.527 0.000 0.000 0.324 25 F C 0.177 176.001 175.800 0.039 0.000 1.158 25 F CA -0.376 57.682 58.000 0.098 0.000 1.147 25 F CB -0.112 38.992 39.000 0.172 0.000 1.137 25 F HN 0.574 nan 8.300 nan 0.000 0.516 26 A N 1.108 124.071 122.820 0.238 0.000 2.511 26 A HA 0.283 4.603 4.320 0.000 0.000 0.242 26 A C 0.954 178.601 177.584 0.105 0.000 1.069 26 A CA 0.576 52.683 52.037 0.116 0.000 0.763 26 A CB -0.158 18.891 19.000 0.082 0.000 1.001 26 A HN 0.511 nan 8.150 nan 0.000 0.498 27 N N 0.696 119.419 118.700 0.039 0.000 2.776 27 N HA -0.211 4.529 4.740 0.000 0.000 0.250 27 N C 0.841 176.375 175.510 0.040 0.000 1.112 27 N CA 1.947 55.013 53.050 0.026 0.000 0.733 27 N CB -1.554 36.957 38.487 0.041 0.000 1.097 27 N HN 2.152 nan 8.380 nan 0.000 0.558 28 G N -1.491 107.324 108.800 0.026 0.000 2.179 28 G HA2 -0.311 3.649 3.960 0.000 0.000 0.257 28 G HA3 -0.311 3.649 3.960 0.000 0.000 0.257 28 G C -0.057 175.011 174.900 0.279 0.000 1.010 28 G CA 0.474 45.618 45.100 0.072 0.000 0.736 28 G HN 0.505 nan 8.290 nan 0.000 0.513 29 V N 0.745 120.839 119.914 0.300 0.000 2.334 29 V HA 0.733 4.853 4.120 0.000 0.000 0.281 29 V C 0.723 176.886 176.094 0.115 0.000 1.016 29 V CA -0.499 61.915 62.300 0.190 0.000 0.832 29 V CB 1.327 33.229 31.823 0.133 0.000 0.999 29 V HN 1.021 nan 8.190 nan 0.000 0.439 30 A N 4.529 127.225 122.820 -0.206 0.000 2.409 30 A HA 0.558 4.878 4.320 0.000 0.000 0.267 30 A C 0.094 177.510 177.584 -0.279 0.000 1.127 30 A CA -0.087 51.472 52.037 -0.797 0.000 0.795 30 A CB 0.272 18.392 19.000 -1.467 0.000 1.061 30 A HN 0.869 nan 8.150 nan 0.000 0.502 31 E N 2.844 122.961 120.200 -0.138 0.000 2.256 31 E HA 0.519 4.869 4.350 0.000 0.000 0.267 31 E C -1.579 175.086 176.600 0.109 0.000 0.892 31 E CA -0.613 55.863 56.400 0.126 0.000 0.775 31 E CB 1.281 31.060 29.700 0.131 0.000 1.207 31 E HN 0.755 nan 8.360 nan 0.000 0.420 32 W N 5.034 126.432 121.300 0.163 0.000 2.998 32 W HA 0.492 5.152 4.660 0.000 0.000 0.335 32 W C -0.382 176.161 176.519 0.040 0.000 1.110 32 W CA -0.739 56.669 57.345 0.104 0.000 1.230 32 W CB 1.723 31.250 29.460 0.112 0.000 1.405 32 W HN 0.503 nan 8.180 nan 0.000 0.493 33 I N -0.223 120.473 120.570 0.210 0.000 2.969 33 I HA 0.640 4.810 4.170 0.000 0.000 0.307 33 I C 0.049 176.208 176.117 0.069 0.000 1.149 33 I CA -0.856 60.523 61.300 0.131 0.000 1.008 33 I CB 2.010 40.067 38.000 0.095 0.000 1.232 33 I HN 0.203 nan 8.210 nan 0.000 0.435 34 S N 1.920 117.661 115.700 0.067 0.000 2.652 34 S HA 0.367 4.837 4.470 0.000 0.000 0.270 34 S C 0.199 174.812 174.600 0.022 0.000 1.243 34 S CA -0.688 57.523 58.200 0.017 0.000 0.999 34 S CB 1.263 64.485 63.200 0.038 0.000 0.973 34 S HN 0.636 nan 8.310 nan 0.000 0.544 35 S N 2.596 118.295 115.700 -0.003 0.000 3.829 35 S HA 0.257 4.728 4.470 0.000 0.000 0.250 35 S C -0.408 174.197 174.600 0.008 0.000 1.263 35 S CA -0.351 57.847 58.200 -0.002 0.000 0.955 35 S CB -1.481 61.710 63.200 -0.015 0.000 1.611 35 S HN 0.682 nan 8.310 nan 0.000 0.483 36 N N 0.021 118.732 118.700 0.017 0.000 2.902 36 N HA 0.401 5.141 4.740 0.000 0.000 0.268 36 N C -0.813 174.702 175.510 0.009 0.000 1.450 36 N CA -0.856 52.203 53.050 0.015 0.000 0.819 36 N CB 0.916 39.419 38.487 0.027 0.000 1.540 36 N HN 0.320 nan 8.380 nan 0.000 0.545 37 S N -0.447 115.254 115.700 0.002 0.000 2.579 37 S HA 0.172 4.642 4.470 0.000 0.000 0.275 37 S C 1.044 175.646 174.600 0.004 0.000 1.345 37 S CA -0.289 57.911 58.200 0.000 0.000 1.031 37 S CB 1.206 64.402 63.200 -0.006 0.000 0.892 37 S HN 0.588 nan 8.310 nan 0.000 0.529 38 R N 1.359 121.864 120.500 0.008 0.000 2.200 38 R HA -0.090 4.250 4.340 0.000 0.000 0.234 38 R C 2.358 178.662 176.300 0.006 0.000 1.127 38 R CA 1.604 57.712 56.100 0.014 0.000 0.989 38 R CB -0.712 29.598 30.300 0.018 0.000 0.869 38 R HN 0.894 nan 8.270 nan 0.000 0.459 39 S N -1.008 114.690 115.700 -0.003 0.000 2.436 39 S HA -0.084 4.386 4.470 0.000 0.000 0.228 39 S C 1.384 175.961 174.600 -0.039 0.000 1.014 39 S CA 0.561 58.753 58.200 -0.014 0.000 0.950 39 S CB 0.087 63.279 63.200 -0.014 0.000 0.784 39 S HN 0.412 nan 8.310 nan 0.000 0.504 40 Q N 0.679 120.454 119.800 -0.042 0.000 2.179 40 Q HA 0.507 4.847 4.340 0.000 0.000 0.213 40 Q C 0.114 176.074 176.000 -0.067 0.000 0.833 40 Q CA -0.141 55.617 55.803 -0.074 0.000 0.990 40 Q CB 0.911 29.613 28.738 -0.060 0.000 1.132 40 Q HN 0.644 nan 8.270 nan 0.000 0.493 41 A N 0.366 123.170 122.820 -0.027 0.000 2.340 41 A HA 0.399 4.719 4.320 0.000 0.000 0.268 41 A C -0.915 176.672 177.584 0.006 0.000 1.100 41 A CA -0.308 51.748 52.037 0.031 0.000 0.803 41 A CB 0.239 19.272 19.000 0.055 0.000 1.043 41 A HN 0.181 nan 8.150 nan 0.000 0.488 42 Y N 0.642 120.920 120.300 -0.038 0.000 2.326 42 Y HA 0.438 4.988 4.550 0.000 0.000 0.333 42 Y C 0.732 176.632 175.900 -0.001 0.000 1.240 42 Y CA 0.921 58.998 58.100 -0.037 0.000 1.365 42 Y CB 0.950 39.376 38.460 -0.057 0.000 1.289 42 Y HN 0.687 nan 8.280 nan 0.000 0.548 43 K N 1.313 121.814 120.400 0.168 0.000 2.525 43 K HA 0.710 5.030 4.320 0.000 0.000 0.254 43 K C -2.302 174.408 176.600 0.183 0.000 0.934 43 K CA -0.589 55.797 56.287 0.165 0.000 0.802 43 K CB 1.566 34.143 32.500 0.128 0.000 1.295 43 K HN 0.452 nan 8.250 nan 0.000 0.433 44 V N 2.071 122.134 119.914 0.248 0.000 2.656 44 V HA 0.830 4.950 4.120 0.000 0.000 0.307 44 V C -0.883 175.450 176.094 0.397 0.000 1.051 44 V CA -0.794 61.660 62.300 0.258 0.000 0.893 44 V CB 1.519 33.445 31.823 0.172 0.000 0.999 44 V HN 0.917 nan 8.190 nan 0.000 0.426 45 A N 2.902 125.906 122.820 0.308 0.000 2.414 45 A HA 0.867 5.187 4.320 0.000 0.000 0.306 45 A C -0.986 176.759 177.584 0.267 0.000 1.054 45 A CA -0.513 51.711 52.037 0.311 0.000 0.724 45 A CB 1.851 20.976 19.000 0.208 0.000 1.267 45 A HN 1.158 nan 8.150 nan 0.000 0.418 46 C N 2.030 121.495 119.300 0.274 0.000 2.686 46 C HA 0.928 5.388 4.460 0.000 0.000 0.318 46 C C -0.479 174.592 174.990 0.136 0.000 1.160 46 C CA 0.376 59.521 59.018 0.212 0.000 1.396 46 C CB 0.817 28.720 27.740 0.271 0.000 1.924 46 C HN 1.794 nan 8.230 nan 0.000 0.471 47 S N 3.955 119.728 115.700 0.121 0.000 2.537 47 S HA 0.846 5.316 4.470 0.000 0.000 0.270 47 S C -1.502 173.093 174.600 -0.007 0.000 1.142 47 S CA -0.590 57.652 58.200 0.070 0.000 0.870 47 S CB 1.233 64.475 63.200 0.070 0.000 1.112 47 S HN 1.154 nan 8.310 nan 0.000 0.466 48 V N 1.792 121.640 119.914 -0.111 0.000 2.735 48 V HA 0.883 5.003 4.120 0.000 0.000 0.310 48 V C -0.240 175.735 176.094 -0.198 0.000 1.061 48 V CA -0.905 61.198 62.300 -0.328 0.000 0.913 48 V CB 1.583 33.059 31.823 -0.578 0.000 1.005 48 V HN 1.206 nan 8.190 nan 0.000 0.428 49 R N 2.161 122.550 120.500 -0.186 0.000 2.668 49 R HA 0.624 4.964 4.340 0.000 0.000 0.272 49 R C -1.008 175.228 176.300 -0.108 0.000 1.019 49 R CA -0.910 55.122 56.100 -0.113 0.000 0.894 49 R CB 1.923 32.185 30.300 -0.064 0.000 1.228 49 R HN 0.564 nan 8.270 nan 0.000 0.460 50 Q N 1.937 121.686 119.800 -0.084 0.000 2.664 50 Q HA 0.085 4.425 4.340 0.000 0.000 0.223 50 Q C 0.513 176.485 176.000 -0.047 0.000 1.298 50 Q CA 0.183 55.944 55.803 -0.070 0.000 0.965 50 Q CB 0.698 29.398 28.738 -0.064 0.000 1.510 50 Q HN 0.845 nan 8.270 nan 0.000 0.567 51 S N 1.237 116.914 115.700 -0.039 0.000 2.359 51 S HA -0.163 4.307 4.470 0.000 0.000 0.222 51 S C 1.170 175.763 174.600 -0.013 0.000 1.038 51 S CA 1.101 59.289 58.200 -0.020 0.000 1.051 51 S CB -0.360 62.835 63.200 -0.008 0.000 0.944 51 S HN 0.562 nan 8.310 nan 0.000 0.433 52 S N 0.077 115.772 115.700 -0.009 0.000 2.677 52 S HA 0.766 5.236 4.470 0.000 0.000 0.290 52 S C 1.221 175.813 174.600 -0.012 0.000 1.124 52 S CA -0.177 58.022 58.200 -0.002 0.000 1.017 52 S CB 0.961 64.169 63.200 0.012 0.000 1.215 52 S HN 0.661 nan 8.310 nan 0.000 0.524 53 A N -0.205 122.613 122.820 -0.004 0.000 2.016 53 A HA 0.185 4.505 4.320 0.000 0.000 0.217 53 A C 1.813 179.378 177.584 -0.031 0.000 1.162 53 A CA 0.724 52.754 52.037 -0.013 0.000 0.662 53 A CB -0.541 18.462 19.000 0.004 0.000 0.812 53 A HN 0.815 nan 8.150 nan 0.000 0.450 54 Q N -0.506 119.289 119.800 -0.009 0.000 2.172 54 Q HA 0.228 4.568 4.340 0.000 0.000 0.217 54 Q C -0.963 175.016 176.000 -0.034 0.000 0.832 54 Q CA -0.198 55.588 55.803 -0.029 0.000 1.010 54 Q CB 0.355 29.163 28.738 0.117 0.000 1.133 54 Q HN 0.694 nan 8.270 nan 0.000 0.489 55 N N 0.117 118.800 118.700 -0.028 0.000 2.455 55 N HA 0.532 5.272 4.740 0.000 0.000 0.278 55 N C -1.269 174.221 175.510 -0.032 0.000 1.291 55 N CA -0.787 52.255 53.050 -0.013 0.000 0.780 55 N CB 1.794 40.290 38.487 0.015 0.000 1.520 55 N HN -0.127 nan 8.380 nan 0.000 0.486 56 R N 0.613 121.101 120.500 -0.019 0.000 2.673 56 R HA 0.436 4.776 4.340 0.000 0.000 0.281 56 R C -1.307 174.984 176.300 -0.014 0.000 0.991 56 R CA -0.816 55.252 56.100 -0.053 0.000 0.896 56 R CB 2.278 32.533 30.300 -0.074 0.000 1.201 56 R HN 0.382 nan 8.270 nan 0.000 0.457 57 K N 2.781 123.144 120.400 -0.061 0.000 2.426 57 K HA 0.325 4.645 4.320 0.000 0.000 0.254 57 K C -1.530 175.047 176.600 -0.037 0.000 0.936 57 K CA -0.576 55.718 56.287 0.012 0.000 0.801 57 K CB 1.088 33.596 32.500 0.014 0.000 1.139 57 K HN 0.451 nan 8.250 nan 0.000 0.424 58 Y N 1.395 121.701 120.300 0.011 0.000 2.320 58 Y HA 0.266 4.816 4.550 0.000 0.000 0.334 58 Y C 0.105 176.017 175.900 0.021 0.000 1.055 58 Y CA -0.241 57.869 58.100 0.016 0.000 1.143 58 Y CB 2.223 40.688 38.460 0.008 0.000 1.193 58 Y HN 0.403 nan 8.280 nan 0.000 0.477 59 T N 5.565 120.218 114.554 0.165 0.000 2.791 59 T HA 0.609 4.959 4.350 0.000 0.000 0.288 59 T C -0.542 174.235 174.700 0.128 0.000 0.999 59 T CA -0.475 61.696 62.100 0.119 0.000 0.952 59 T CB 0.263 69.179 68.868 0.081 0.000 0.938 59 T HN 0.338 nan 8.240 nan 0.000 0.444 60 I N 3.247 123.884 120.570 0.111 0.000 2.465 60 I HA 0.476 4.646 4.170 0.000 0.000 0.291 60 I C -0.140 176.036 176.117 0.098 0.000 1.014 60 I CA -0.747 60.614 61.300 0.102 0.000 1.093 60 I CB 1.815 39.854 38.000 0.064 0.000 1.267 60 I HN 0.297 nan 8.210 nan 0.000 0.431 61 K N 5.408 125.879 120.400 0.118 0.000 2.443 61 K HA 0.766 5.086 4.320 0.000 0.000 0.252 61 K C -1.507 175.177 176.600 0.140 0.000 0.933 61 K CA -0.768 55.597 56.287 0.131 0.000 0.792 61 K CB 3.028 35.614 32.500 0.143 0.000 1.185 61 K HN 0.232 nan 8.250 nan 0.000 0.425 62 V N 2.071 122.065 119.914 0.134 0.000 2.735 62 V HA 0.362 4.482 4.120 0.000 0.000 0.310 62 V C -0.726 175.427 176.094 0.100 0.000 1.061 62 V CA -0.861 61.512 62.300 0.121 0.000 0.913 62 V CB 2.053 33.937 31.823 0.101 0.000 1.005 62 V HN 0.741 nan 8.190 nan 0.000 0.428 63 E N 2.372 122.603 120.200 0.051 0.000 2.218 63 E HA 0.550 4.900 4.350 0.000 0.000 0.263 63 E C -1.581 174.916 176.600 -0.172 0.000 0.879 63 E CA -0.543 55.793 56.400 -0.106 0.000 0.762 63 E CB 2.601 32.246 29.700 -0.093 0.000 1.166 63 E HN 0.417 nan 8.360 nan 0.000 0.415 64 V N 5.508 125.276 119.914 -0.243 0.000 2.347 64 V HA 0.350 4.470 4.120 0.000 0.000 0.280 64 V C -2.062 173.767 176.094 -0.441 0.000 1.021 64 V CA -1.634 60.448 62.300 -0.363 0.000 0.847 64 V CB 1.191 32.959 31.823 -0.091 0.000 0.990 64 V HN 0.551 nan 8.190 nan 0.000 0.444 65 P HA 0.414 nan 4.420 nan 0.000 0.287 65 P C -1.293 175.643 177.300 -0.606 0.000 1.270 65 P CA -0.981 61.803 63.100 -0.527 0.000 0.844 65 P CB 1.998 33.421 31.700 -0.462 0.000 1.068 66 K N 2.515 122.445 120.400 -0.783 0.000 2.347 66 K HA 0.292 4.612 4.320 0.000 0.000 0.262 66 K C -0.415 175.834 176.600 -0.585 0.000 1.052 66 K CA -0.840 54.871 56.287 -0.960 0.000 0.946 66 K CB -0.513 30.735 32.500 -2.086 0.000 1.220 66 K HN 0.325 nan 8.250 nan 0.000 0.450 67 V N 1.755 121.448 119.914 -0.369 0.000 2.715 67 V HA 0.813 4.933 4.120 0.000 0.000 0.299 67 V C 0.060 176.041 176.094 -0.189 0.000 1.054 67 V CA -0.089 62.070 62.300 -0.234 0.000 1.077 67 V CB 0.591 32.325 31.823 -0.149 0.000 0.972 67 V HN 0.801 nan 8.190 nan 0.000 0.484 68 A N 3.273 126.010 122.820 -0.140 0.000 2.602 68 A HA 0.836 5.156 4.320 0.000 0.000 0.290 68 A C -0.320 177.225 177.584 -0.065 0.000 1.114 68 A CA -0.599 51.380 52.037 -0.097 0.000 0.683 68 A CB 1.704 20.646 19.000 -0.097 0.000 1.281 68 A HN 0.938 nan 8.150 nan 0.000 0.416 69 T N 1.447 115.974 114.554 -0.045 0.000 2.786 69 T HA 0.577 4.927 4.350 0.000 0.000 0.283 69 T C -0.510 174.177 174.700 -0.022 0.000 0.992 69 T CA -0.173 61.909 62.100 -0.031 0.000 0.954 69 T CB 1.121 69.974 68.868 -0.024 0.000 0.934 69 T HN 0.694 nan 8.240 nan 0.000 0.440 70 Q N 2.206 121.995 119.800 -0.018 0.000 2.337 70 Q HA 0.494 4.834 4.340 0.000 0.000 0.266 70 Q C -1.054 174.942 176.000 -0.006 0.000 1.023 70 Q CA -0.638 55.159 55.803 -0.010 0.000 0.829 70 Q CB 1.357 30.090 28.738 -0.008 0.000 1.306 70 Q HN 0.472 nan 8.270 nan 0.000 0.449 71 T N 3.530 118.083 114.554 -0.003 0.000 2.747 71 T HA 0.357 4.707 4.350 0.000 0.000 0.301 71 T C -0.768 173.933 174.700 0.001 0.000 0.952 71 T CA -0.319 61.780 62.100 -0.001 0.000 0.983 71 T CB 0.292 69.159 68.868 -0.000 0.000 0.930 71 T HN 0.380 nan 8.240 nan 0.000 0.494 72 V N 2.544 122.459 119.914 0.001 0.000 2.417 72 V HA 0.649 4.769 4.120 0.000 0.000 0.291 72 V C 1.151 177.246 176.094 0.002 0.000 1.024 72 V CA -0.691 61.610 62.300 0.003 0.000 0.861 72 V CB 1.174 32.999 31.823 0.003 0.000 0.985 72 V HN 1.048 nan 8.190 nan 0.000 0.436 73 G N 3.442 112.244 108.800 0.003 0.000 2.283 73 G HA2 0.034 3.994 3.960 0.000 0.000 0.280 73 G HA3 0.034 3.994 3.960 0.000 0.000 0.280 73 G C 1.156 176.057 174.900 0.002 0.000 1.029 73 G CA 0.673 45.774 45.100 0.003 0.000 0.840 73 G HN 2.379 nan 8.290 nan 0.000 0.505 74 G N -3.376 105.425 108.800 0.002 0.000 2.162 74 G HA2 -0.000 3.960 3.960 0.000 0.000 0.260 74 G HA3 -0.000 3.960 3.960 0.000 0.000 0.260 74 G C 0.318 175.218 174.900 -0.000 0.000 0.976 74 G CA 0.702 45.803 45.100 0.001 0.000 0.655 74 G HN 1.718 nan 8.290 nan 0.000 0.533 75 V N 0.250 120.163 119.914 -0.000 0.000 2.680 75 V HA 0.533 4.653 4.120 0.000 0.000 0.309 75 V C 0.085 176.178 176.094 -0.002 0.000 1.052 75 V CA -1.096 61.203 62.300 -0.001 0.000 0.908 75 V CB 1.974 33.797 31.823 -0.001 0.000 1.001 75 V HN 0.330 nan 8.190 nan 0.000 0.431 76 E N 4.107 124.305 120.200 -0.004 0.000 2.200 76 E HA 0.601 4.951 4.350 0.000 0.000 0.283 76 E C -1.288 175.308 176.600 -0.007 0.000 1.015 76 E CA -0.364 56.033 56.400 -0.006 0.000 0.819 76 E CB 1.722 31.417 29.700 -0.007 0.000 1.081 76 E HN 0.433 nan 8.360 nan 0.000 0.397 77 L N 4.579 125.797 121.223 -0.009 0.000 2.381 77 L HA 0.445 4.785 4.340 0.000 0.000 0.268 77 L C -2.277 174.583 176.870 -0.016 0.000 0.997 77 L CA -2.506 52.327 54.840 -0.010 0.000 0.818 77 L CB 2.111 44.165 42.059 -0.007 0.000 1.310 77 L HN 0.329 nan 8.230 nan 0.000 0.416 78 P HA 0.172 nan 4.420 nan 0.000 0.271 78 P C -0.834 176.447 177.300 -0.031 0.000 1.226 78 P CA 0.048 63.132 63.100 -0.026 0.000 0.765 78 P CB 2.187 33.874 31.700 -0.022 0.000 0.835 79 V N 2.477 122.364 119.914 -0.045 0.000 3.202 79 V HA 0.732 4.852 4.120 0.000 0.000 0.306 79 V C -1.194 174.849 176.094 -0.086 0.000 1.283 79 V CA -1.006 61.264 62.300 -0.050 0.000 1.065 79 V CB 2.489 34.290 31.823 -0.035 0.000 1.079 79 V HN 0.650 nan 8.190 nan 0.000 0.448 80 A N 0.896 123.660 122.820 -0.092 0.000 2.291 80 A HA 0.787 5.107 4.320 0.000 0.000 0.311 80 A C 0.763 178.260 177.584 -0.144 0.000 1.224 80 A CA 0.253 52.194 52.037 -0.159 0.000 0.821 80 A CB 1.344 20.249 19.000 -0.158 0.000 1.172 80 A HN 1.623 nan 8.150 nan 0.000 0.494 81 A N 3.161 125.841 122.820 -0.234 0.000 1.908 81 A HA 0.174 4.494 4.320 0.000 0.000 0.218 81 A C 0.873 178.459 177.584 0.003 0.000 1.181 81 A CA 1.747 53.692 52.037 -0.154 0.000 0.627 81 A CB -0.381 18.464 19.000 -0.258 0.000 0.818 81 A HN 1.453 nan 8.150 nan 0.000 0.445 82 W N -3.949 117.324 121.300 -0.045 0.000 2.937 82 W HA 0.729 5.389 4.660 0.000 0.000 0.360 82 W C -1.107 175.348 176.519 -0.106 0.000 1.215 82 W CA -1.140 56.178 57.345 -0.044 0.000 1.183 82 W CB 0.521 29.967 29.460 -0.024 0.000 1.458 82 W HN -0.094 nan 8.180 nan 0.000 0.574 83 R N 1.068 121.764 120.500 0.325 0.000 2.673 83 R HA 0.500 4.840 4.340 0.000 0.000 0.281 83 R C -0.882 175.367 176.300 -0.084 0.000 0.991 83 R CA -0.652 55.430 56.100 -0.030 0.000 0.896 83 R CB 2.672 32.748 30.300 -0.372 0.000 1.201 83 R HN 0.440 nan 8.270 nan 0.000 0.457 84 S N 1.889 117.502 115.700 -0.144 0.000 2.475 84 S HA 0.556 5.026 4.470 0.000 0.000 0.298 84 S C -1.412 172.995 174.600 -0.321 0.000 1.119 84 S CA -0.439 57.709 58.200 -0.086 0.000 1.085 84 S CB 0.518 63.771 63.200 0.088 0.000 1.028 84 S HN 0.417 nan 8.310 nan 0.000 0.489 85 Y N 3.279 123.619 120.300 0.067 0.000 2.350 85 Y HA 0.584 5.134 4.550 0.000 0.000 0.338 85 Y C -0.311 175.618 175.900 0.049 0.000 0.961 85 Y CA -0.993 57.140 58.100 0.056 0.000 1.100 85 Y CB 1.512 40.001 38.460 0.048 0.000 1.179 85 Y HN 0.561 nan 8.280 nan 0.000 0.454 86 L N 4.613 125.948 121.223 0.188 0.000 2.296 86 L HA 0.563 4.903 4.340 0.000 0.000 0.286 86 L C -1.106 175.840 176.870 0.126 0.000 1.023 86 L CA -0.382 54.535 54.840 0.128 0.000 0.812 86 L CB 0.925 43.038 42.059 0.091 0.000 1.223 86 L HN 0.628 nan 8.230 nan 0.000 0.421 87 N N 6.785 125.544 118.700 0.098 0.000 2.491 87 N HA 0.509 5.249 4.740 0.000 0.000 0.274 87 N C -1.357 174.190 175.510 0.061 0.000 1.023 87 N CA -0.322 52.777 53.050 0.081 0.000 0.902 87 N CB 1.832 40.359 38.487 0.067 0.000 1.267 87 N HN 0.770 nan 8.380 nan 0.000 0.503 88 M N 0.302 119.939 119.600 0.061 0.000 2.464 88 M HA 0.602 5.082 4.480 0.000 0.000 0.308 88 M C -1.256 175.079 176.300 0.059 0.000 1.127 88 M CA -0.582 54.747 55.300 0.049 0.000 0.913 88 M CB 2.655 35.276 32.600 0.035 0.000 1.689 88 M HN 0.051 nan 8.290 nan 0.000 0.445 89 E N 2.944 123.177 120.200 0.054 0.000 2.218 89 E HA 0.559 4.909 4.350 0.000 0.000 0.263 89 E C -1.889 174.751 176.600 0.067 0.000 0.879 89 E CA -0.899 55.542 56.400 0.068 0.000 0.762 89 E CB 3.104 32.837 29.700 0.056 0.000 1.166 89 E HN 0.663 nan 8.360 nan 0.000 0.415 90 L N 2.430 123.713 121.223 0.099 0.000 2.325 90 L HA 0.416 4.756 4.340 0.000 0.000 0.281 90 L C -0.920 176.030 176.870 0.133 0.000 1.004 90 L CA -0.046 54.848 54.840 0.089 0.000 0.823 90 L CB 1.831 43.917 42.059 0.046 0.000 1.236 90 L HN 0.364 nan 8.230 nan 0.000 0.415 91 T N 6.831 121.439 114.554 0.090 0.000 2.756 91 T HA 0.607 4.957 4.350 0.000 0.000 0.290 91 T C -0.136 174.615 174.700 0.085 0.000 0.985 91 T CA -0.037 62.115 62.100 0.087 0.000 0.955 91 T CB 0.340 69.243 68.868 0.059 0.000 0.930 91 T HN 0.413 nan 8.240 nan 0.000 0.451 92 I N 6.239 126.870 120.570 0.102 0.000 2.406 92 I HA 0.366 4.536 4.170 0.000 0.000 0.290 92 I C -2.088 174.069 176.117 0.067 0.000 0.999 92 I CA -2.820 58.533 61.300 0.089 0.000 1.124 92 I CB 2.370 40.440 38.000 0.117 0.000 1.289 92 I HN 0.324 nan 8.210 nan 0.000 0.441 93 P HA 0.092 nan 4.420 nan 0.000 0.272 93 P C 0.929 178.215 177.300 -0.023 0.000 1.223 93 P CA -0.116 63.035 63.100 0.085 0.000 0.784 93 P CB 0.974 32.806 31.700 0.219 0.000 0.923 94 I N -2.631 117.798 120.570 -0.235 0.000 2.756 94 I HA -0.133 4.037 4.170 0.000 0.000 0.262 94 I C 1.076 176.938 176.117 -0.425 0.000 1.225 94 I CA 1.257 62.329 61.300 -0.380 0.000 1.472 94 I CB -0.926 36.761 38.000 -0.521 0.000 1.094 94 I HN -0.020 nan 8.210 nan 0.000 0.454 95 F N 2.435 122.395 119.950 0.017 0.000 2.811 95 F HA 0.382 4.909 4.527 0.000 0.000 0.301 95 F C 1.734 177.543 175.800 0.015 0.000 1.151 95 F CA -0.105 57.904 58.000 0.014 0.000 1.412 95 F CB -0.601 38.406 39.000 0.011 0.000 1.113 95 F HN 0.018 nan 8.300 nan 0.000 0.579 96 A N 0.552 123.443 122.820 0.118 0.000 2.409 96 A HA 0.382 4.702 4.320 0.000 0.000 0.267 96 A C 0.687 178.304 177.584 0.055 0.000 1.127 96 A CA -0.109 51.979 52.037 0.085 0.000 0.795 96 A CB -0.148 18.892 19.000 0.067 0.000 1.061 96 A HN 0.139 nan 8.150 nan 0.000 0.502 97 T N 1.731 116.317 114.554 0.053 0.000 2.788 97 T HA 0.064 4.414 4.350 0.000 0.000 0.287 97 T C 1.564 176.280 174.700 0.027 0.000 1.007 97 T CA -0.240 61.883 62.100 0.038 0.000 1.005 97 T CB 0.303 69.194 68.868 0.037 0.000 1.012 97 T HN 0.717 nan 8.240 nan 0.000 0.530 98 N N 0.968 119.680 118.700 0.020 0.000 2.188 98 N HA -0.099 4.641 4.740 0.000 0.000 0.184 98 N C 2.229 177.744 175.510 0.008 0.000 1.018 98 N CA 1.437 54.495 53.050 0.014 0.000 0.858 98 N CB -0.501 37.992 38.487 0.012 0.000 0.989 98 N HN 0.636 nan 8.380 nan 0.000 0.426 99 S N 0.114 115.819 115.700 0.009 0.000 2.423 99 S HA -0.053 4.417 4.470 0.000 0.000 0.231 99 S C 1.347 175.950 174.600 0.005 0.000 1.014 99 S CA 0.839 59.042 58.200 0.005 0.000 0.965 99 S CB -0.079 63.125 63.200 0.007 0.000 0.785 99 S HN 0.112 nan 8.310 nan 0.000 0.495 100 D N 1.221 121.628 120.400 0.013 0.000 2.149 100 D HA 0.022 4.662 4.640 0.000 0.000 0.201 100 D C 1.945 178.249 176.300 0.006 0.000 0.972 100 D CA 0.915 54.924 54.000 0.015 0.000 0.835 100 D CB -0.561 40.258 40.800 0.031 0.000 0.966 100 D HN 0.448 nan 8.370 nan 0.000 0.476 101 C N 0.915 120.217 119.300 0.003 0.000 2.435 101 C HA -0.037 4.423 4.460 0.000 0.000 0.279 101 C C 2.478 177.450 174.990 -0.031 0.000 1.321 101 C CA 0.268 59.278 59.018 -0.013 0.000 1.752 101 C CB -0.688 27.047 27.740 -0.009 0.000 1.959 101 C HN 0.401 nan 8.230 nan 0.000 0.500 102 E N 0.369 120.555 120.200 -0.023 0.000 2.204 102 E HA -0.185 4.165 4.350 0.000 0.000 0.194 102 E C 1.908 178.490 176.600 -0.029 0.000 0.989 102 E CA 0.726 57.108 56.400 -0.029 0.000 0.824 102 E CB -0.159 29.529 29.700 -0.020 0.000 0.756 102 E HN 0.442 nan 8.360 nan 0.000 0.477 103 L N 0.743 121.953 121.223 -0.020 0.000 2.093 103 L HA -0.125 4.215 4.340 0.000 0.000 0.208 103 L C 1.989 178.845 176.870 -0.024 0.000 1.085 103 L CA 1.383 56.212 54.840 -0.018 0.000 0.755 103 L CB -0.136 41.918 42.059 -0.008 0.000 0.904 103 L HN 0.130 nan 8.230 nan 0.000 0.435 104 I N -2.067 118.485 120.570 -0.029 0.000 2.252 104 I HA -0.260 3.910 4.170 0.000 0.000 0.245 104 I C 2.273 178.357 176.117 -0.055 0.000 1.102 104 I CA 0.847 62.124 61.300 -0.038 0.000 1.385 104 I CB -0.369 37.604 38.000 -0.045 0.000 1.064 104 I HN 0.005 nan 8.210 nan 0.000 0.414 105 V N 0.973 120.847 119.914 -0.067 0.000 2.343 105 V HA -0.271 3.849 4.120 0.000 0.000 0.247 105 V C 2.406 178.465 176.094 -0.059 0.000 1.051 105 V CA 1.806 64.059 62.300 -0.078 0.000 1.036 105 V CB -0.675 31.095 31.823 -0.088 0.000 0.654 105 V HN 0.385 nan 8.190 nan 0.000 0.451 106 K N 0.175 120.548 120.400 -0.045 0.000 2.148 106 K HA -0.083 4.237 4.320 0.000 0.000 0.204 106 K C 2.281 178.862 176.600 -0.032 0.000 1.050 106 K CA 1.345 57.610 56.287 -0.036 0.000 0.942 106 K CB -0.351 32.132 32.500 -0.028 0.000 0.724 106 K HN 0.480 nan 8.250 nan 0.000 0.446 107 A N 1.207 124.009 122.820 -0.031 0.000 1.930 107 A HA -0.128 4.192 4.320 0.000 0.000 0.217 107 A C 2.079 179.646 177.584 -0.028 0.000 1.175 107 A CA 1.316 53.338 52.037 -0.025 0.000 0.627 107 A CB -0.379 18.608 19.000 -0.021 0.000 0.815 107 A HN 0.174 nan 8.150 nan 0.000 0.443 108 M N -1.016 118.561 119.600 -0.037 0.000 2.229 108 M HA -0.172 4.308 4.480 0.000 0.000 0.264 108 M C 2.335 178.613 176.300 -0.037 0.000 1.063 108 M CA 1.316 56.592 55.300 -0.039 0.000 1.114 108 M CB -0.308 32.260 32.600 -0.054 0.000 1.387 108 M HN 0.497 nan 8.290 nan 0.000 0.420 109 Q N -0.218 119.558 119.800 -0.040 0.000 2.083 109 Q HA -0.050 4.290 4.340 0.000 0.000 0.198 109 Q C 2.278 178.262 176.000 -0.027 0.000 0.969 109 Q CA 1.374 57.155 55.803 -0.036 0.000 0.838 109 Q CB -0.326 28.388 28.738 -0.040 0.000 0.900 109 Q HN 0.649 nan 8.270 nan 0.000 0.436 110 G N 1.161 109.946 108.800 -0.025 0.000 2.422 110 G HA2 -0.255 3.705 3.960 0.000 0.000 0.218 110 G HA3 -0.255 3.705 3.960 0.000 0.000 0.218 110 G C 1.407 176.296 174.900 -0.018 0.000 1.146 110 G CA 0.554 45.642 45.100 -0.020 0.000 0.769 110 G HN 0.228 nan 8.290 nan 0.000 0.547 111 L N 0.171 121.384 121.223 -0.018 0.000 2.013 111 L HA 0.011 4.351 4.340 0.000 0.000 0.212 111 L C 2.363 179.226 176.870 -0.012 0.000 1.073 111 L CA 1.618 56.449 54.840 -0.015 0.000 0.753 111 L CB -0.181 41.869 42.059 -0.014 0.000 0.890 111 L HN 0.203 nan 8.230 nan 0.000 0.432 112 L N -0.879 120.336 121.223 -0.013 0.000 2.592 112 L HA 0.077 4.417 4.340 0.000 0.000 0.227 112 L C 0.998 177.862 176.870 -0.010 0.000 1.127 112 L CA -0.186 54.648 54.840 -0.009 0.000 0.884 112 L CB -0.430 41.623 42.059 -0.009 0.000 1.065 112 L HN 0.117 nan 8.230 nan 0.000 0.457 113 K N 1.233 121.625 120.400 -0.013 0.000 2.436 113 K HA -0.031 4.289 4.320 0.000 0.000 0.275 113 K C -0.287 176.307 176.600 -0.010 0.000 0.999 113 K CA -0.386 55.894 56.287 -0.012 0.000 0.980 113 K CB 0.524 33.016 32.500 -0.014 0.000 0.919 113 K HN -0.086 nan 8.250 nan 0.000 0.484 114 D N 1.930 122.325 120.400 -0.008 0.000 2.525 114 D HA 0.030 4.670 4.640 0.000 0.000 0.235 114 D C 1.097 177.392 176.300 -0.009 0.000 1.137 114 D CA 1.767 55.763 54.000 -0.006 0.000 0.868 114 D CB 0.687 41.484 40.800 -0.005 0.000 1.180 114 D HN 0.811 nan 8.370 nan 0.000 0.465 115 G N 2.425 111.219 108.800 -0.009 0.000 2.225 115 G HA2 -0.288 3.672 3.960 0.000 0.000 0.254 115 G HA3 -0.288 3.672 3.960 0.000 0.000 0.254 115 G C 0.575 175.464 174.900 -0.019 0.000 0.988 115 G CA -0.131 44.961 45.100 -0.014 0.000 0.625 115 G HN 0.525 nan 8.290 nan 0.000 0.527 116 N N 1.311 120.000 118.700 -0.018 0.000 2.467 116 N HA 0.435 5.175 4.740 0.000 0.000 0.262 116 N C -0.950 174.545 175.510 -0.025 0.000 1.234 116 N CA -1.405 51.632 53.050 -0.021 0.000 0.952 116 N CB 0.842 39.318 38.487 -0.018 0.000 1.158 116 N HN -0.000 nan 8.380 nan 0.000 0.463 117 P HA -0.173 nan 4.420 nan 0.000 0.216 117 P C 1.310 178.594 177.300 -0.028 0.000 1.167 117 P CA 1.414 64.489 63.100 -0.041 0.000 0.914 117 P CB 0.204 31.877 31.700 -0.045 0.000 0.793 118 I N -0.143 120.417 120.570 -0.017 0.000 2.099 118 I HA -0.173 3.997 4.170 0.000 0.000 0.239 118 I C -0.438 175.679 176.117 -0.001 0.000 1.066 118 I CA 1.998 63.294 61.300 -0.006 0.000 1.324 118 I CB -2.051 35.947 38.000 -0.003 0.000 1.037 118 I HN 0.099 nan 8.210 nan 0.000 0.401 119 P HA -0.092 nan 4.420 nan 0.000 0.222 119 P C 1.491 178.794 177.300 0.005 0.000 1.147 119 P CA 1.410 64.512 63.100 0.004 0.000 0.790 119 P CB 0.015 31.716 31.700 0.002 0.000 0.780 120 S N 0.119 115.817 115.700 -0.003 0.000 2.387 120 S HA 0.024 4.494 4.470 0.000 0.000 0.226 120 S C 2.208 176.813 174.600 0.008 0.000 1.026 120 S CA 1.068 59.267 58.200 -0.002 0.000 0.972 120 S CB -0.717 62.472 63.200 -0.019 0.000 0.814 120 S HN 0.192 nan 8.310 nan 0.000 0.477 121 A N 1.788 124.613 122.820 0.008 0.000 1.873 121 A HA 0.015 4.335 4.320 0.000 0.000 0.215 121 A C 2.043 179.646 177.584 0.032 0.000 1.186 121 A CA 1.044 53.098 52.037 0.029 0.000 0.616 121 A CB -0.737 18.281 19.000 0.029 0.000 0.823 121 A HN 0.447 nan 8.150 nan 0.000 0.442 122 I N 0.012 120.596 120.570 0.023 0.000 2.163 122 I HA -0.307 3.863 4.170 0.000 0.000 0.243 122 I C 2.875 179.007 176.117 0.025 0.000 1.085 122 I CA 1.283 62.597 61.300 0.023 0.000 1.347 122 I CB -0.389 37.625 38.000 0.022 0.000 1.044 122 I HN 0.344 nan 8.210 nan 0.000 0.408 123 A N 0.347 123.182 122.820 0.025 0.000 2.125 123 A HA 0.057 4.377 4.320 0.000 0.000 0.219 123 A C 2.130 179.731 177.584 0.029 0.000 1.156 123 A CA 1.628 53.682 52.037 0.028 0.000 0.671 123 A CB -0.491 18.524 19.000 0.024 0.000 0.794 123 A HN 0.472 nan 8.150 nan 0.000 0.459 124 A N -1.351 121.488 122.820 0.031 0.000 2.470 124 A HA 0.335 4.655 4.320 0.000 0.000 0.251 124 A C 0.616 178.221 177.584 0.035 0.000 1.245 124 A CA 0.084 52.143 52.037 0.036 0.000 0.932 124 A CB -0.235 18.794 19.000 0.048 0.000 1.037 124 A HN 0.397 nan 8.150 nan 0.000 0.522 125 N N 0.551 119.268 118.700 0.027 0.000 2.740 125 N HA -0.156 4.584 4.740 0.000 0.000 0.248 125 N C 0.068 175.593 175.510 0.026 0.000 1.062 125 N CA 1.211 54.270 53.050 0.016 0.000 0.704 125 N CB -1.199 37.290 38.487 0.003 0.000 0.968 125 N HN 0.883 nan 8.380 nan 0.000 0.547 126 S N -2.235 113.495 115.700 0.050 0.000 2.806 126 S HA 0.884 5.354 4.470 0.000 0.000 0.306 126 S C 0.380 175.035 174.600 0.092 0.000 1.167 126 S CA -0.075 58.172 58.200 0.078 0.000 0.847 126 S CB 2.507 65.796 63.200 0.149 0.000 1.216 126 S HN 0.222 nan 8.310 nan 0.000 0.532 127 G N -0.480 108.400 108.800 0.134 0.000 2.753 127 G HA2 0.646 4.606 3.960 0.000 0.000 0.285 127 G HA3 0.646 4.606 3.960 0.000 0.000 0.285 127 G C -1.188 173.833 174.900 0.201 0.000 1.344 127 G CA -0.907 44.270 45.100 0.128 0.000 1.050 127 G HN 0.590 nan 8.290 nan 0.000 0.532 128 I N 0.501 121.151 120.570 0.132 0.000 2.365 128 I HA 0.483 4.653 4.170 0.000 0.000 0.291 128 I C -0.216 176.000 176.117 0.166 0.000 1.004 128 I CA -0.160 61.184 61.300 0.073 0.000 1.311 128 I CB 0.824 38.833 38.000 0.016 0.000 1.401 128 I HN 0.562 nan 8.210 nan 0.000 0.491 129 Y N 0.000 120.299 120.300 -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 38.459 38.460 -0.002 0.000 1.050 129 Y HN 0.000 nan 8.280 nan 0.000 0.758