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 2c4z_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 0.000 177.632 177.584 0.079 0.000 1.274 1 A CA 0.000 52.071 52.037 0.057 0.000 0.836 1 A CB 0.000 19.030 19.000 0.050 0.000 0.831 2 S N 0.476 116.233 115.700 0.095 0.000 2.560 2 S HA 0.520 4.990 4.470 0.000 0.000 0.283 2 S C -0.491 174.201 174.600 0.154 0.000 1.141 2 S CA 0.143 58.425 58.200 0.136 0.000 0.902 2 S CB 0.906 64.196 63.200 0.151 0.000 1.104 2 S HN 1.683 nan 8.310 nan 0.000 0.454 3 N N 2.415 121.234 118.700 0.199 0.000 2.184 3 N HA 0.133 4.873 4.740 0.000 0.000 0.206 3 N C -0.234 175.497 175.510 0.369 0.000 1.151 3 N CA -0.189 52.990 53.050 0.214 0.000 0.878 3 N CB -0.068 38.516 38.487 0.162 0.000 1.014 3 N HN 0.402 nan 8.380 nan 0.000 0.512 4 F N 3.275 123.323 119.950 0.164 0.000 2.660 4 F HA 0.385 4.912 4.527 0.000 0.000 0.342 4 F C 0.153 176.056 175.800 0.172 0.000 1.195 4 F CA -0.908 57.170 58.000 0.131 0.000 1.300 4 F CB -0.867 38.116 39.000 -0.029 0.000 1.616 4 F HN 0.030 nan 8.300 nan 0.000 0.592 5 T N -0.857 113.880 114.554 0.305 0.000 2.883 5 T HA 0.354 4.704 4.350 0.000 0.000 0.284 5 T C -0.331 174.594 174.700 0.375 0.000 1.041 5 T CA -0.927 61.282 62.100 0.181 0.000 1.007 5 T CB 1.598 70.562 68.868 0.160 0.000 1.220 5 T HN 0.392 nan 8.240 nan 0.000 0.552 6 Q N 0.289 120.212 119.800 0.205 0.000 2.340 6 Q HA 0.533 4.873 4.340 0.000 0.000 0.249 6 Q C -1.227 174.922 176.000 0.248 0.000 0.957 6 Q CA -0.686 55.225 55.803 0.179 0.000 0.882 6 Q CB 0.300 29.063 28.738 0.043 0.000 1.235 6 Q HN 0.693 nan 8.270 nan 0.000 0.439 7 F N -0.750 119.190 119.950 -0.017 0.000 2.741 7 F HA 0.494 5.021 4.527 -0.000 0.000 0.311 7 F C -1.905 173.833 175.800 -0.103 0.000 1.149 7 F CA -1.340 56.617 58.000 -0.072 0.000 0.930 7 F CB 0.666 39.596 39.000 -0.116 0.000 1.312 7 F HN 0.163 nan 8.300 nan 0.000 0.450 8 V N 3.454 123.412 119.914 0.074 0.000 2.427 8 V HA 0.119 4.239 4.120 0.000 0.000 0.268 8 V C 0.620 176.710 176.094 -0.006 0.000 1.046 8 V CA -0.106 62.159 62.300 -0.058 0.000 0.970 8 V CB 0.711 32.527 31.823 -0.011 0.000 1.001 8 V HN 0.890 nan 8.190 nan 0.000 0.476 9 L N 6.576 127.664 121.223 -0.224 0.000 2.145 9 L HA 0.266 4.606 4.340 0.000 0.000 0.201 9 L C 0.720 177.540 176.870 -0.084 0.000 1.075 9 L CA 1.717 56.481 54.840 -0.127 0.000 0.773 9 L CB 0.471 42.362 42.059 -0.279 0.000 0.936 9 L HN 0.431 nan 8.230 nan 0.000 0.451 10 V N 1.198 121.013 119.914 -0.165 0.000 2.409 10 V HA 0.337 4.457 4.120 0.000 0.000 0.291 10 V C -1.113 174.926 176.094 -0.092 0.000 1.020 10 V CA -0.880 61.353 62.300 -0.111 0.000 0.848 10 V CB 1.318 33.052 31.823 -0.148 0.000 0.990 10 V HN 0.137 nan 8.190 nan 0.000 0.430 11 D N 4.195 124.566 120.400 -0.048 0.000 2.373 11 D HA 0.264 4.904 4.640 0.000 0.000 0.227 11 D C -0.439 175.843 176.300 -0.030 0.000 1.091 11 D CA -0.289 53.688 54.000 -0.039 0.000 0.840 11 D CB 0.800 41.587 40.800 -0.022 0.000 1.060 11 D HN 0.449 nan 8.370 nan 0.000 0.502 12 N N 3.396 122.075 118.700 -0.035 0.000 2.904 12 N HA 0.363 5.103 4.740 0.000 0.000 0.257 12 N C 0.832 176.329 175.510 -0.022 0.000 1.363 12 N CA -0.082 52.953 53.050 -0.025 0.000 0.856 12 N CB 1.130 39.601 38.487 -0.027 0.000 1.166 12 N HN 0.748 nan 8.380 nan 0.000 0.499 13 G N 1.645 110.434 108.800 -0.017 0.000 2.583 13 G HA2 -0.334 3.626 3.960 0.000 0.000 0.292 13 G HA3 -0.334 3.626 3.960 0.000 0.000 0.292 13 G C 0.650 175.539 174.900 -0.019 0.000 1.203 13 G CA 0.276 45.367 45.100 -0.015 0.000 0.987 13 G HN 0.552 nan 8.290 nan 0.000 0.554 14 G N -0.282 108.507 108.800 -0.019 0.000 3.377 14 G HA2 0.578 4.538 3.960 0.000 0.000 0.257 14 G HA3 0.578 4.538 3.960 0.000 0.000 0.257 14 G C 0.413 175.298 174.900 -0.025 0.000 1.038 14 G CA 1.590 46.677 45.100 -0.021 0.000 0.809 14 G HN 1.835 nan 8.290 nan 0.000 0.526 15 T N -3.511 111.027 114.554 -0.026 0.000 2.928 15 T HA 0.534 4.884 4.350 0.000 0.000 0.296 15 T C 0.644 175.325 174.700 -0.031 0.000 1.000 15 T CA 0.126 62.210 62.100 -0.028 0.000 0.989 15 T CB 1.683 70.539 68.868 -0.021 0.000 1.005 15 T HN 1.214 nan 8.240 nan 0.000 0.442 16 G N 2.140 110.916 108.800 -0.040 0.000 2.141 16 G HA2 -0.162 3.798 3.960 0.000 0.000 0.231 16 G HA3 -0.162 3.798 3.960 0.000 0.000 0.231 16 G C -0.422 174.439 174.900 -0.066 0.000 0.984 16 G CA -0.349 44.724 45.100 -0.044 0.000 0.660 16 G HN 0.855 nan 8.290 nan 0.000 0.525 17 D N 0.205 120.561 120.400 -0.074 0.000 2.389 17 D HA 0.408 5.048 4.640 0.000 0.000 0.247 17 D C 0.662 176.869 176.300 -0.155 0.000 1.128 17 D CA 0.080 54.019 54.000 -0.101 0.000 0.884 17 D CB 1.758 42.509 40.800 -0.082 0.000 1.194 17 D HN 0.130 nan 8.370 nan 0.000 0.441 18 V N 2.937 122.711 119.914 -0.233 0.000 2.364 18 V HA 0.223 4.343 4.120 0.000 0.000 0.272 18 V C 0.597 176.483 176.094 -0.346 0.000 1.036 18 V CA -0.230 61.847 62.300 -0.372 0.000 0.880 18 V CB 1.287 32.688 31.823 -0.704 0.000 0.991 18 V HN 0.465 nan 8.190 nan 0.000 0.460 19 T N 4.748 119.128 114.554 -0.290 0.000 2.824 19 T HA 0.528 4.878 4.350 0.000 0.000 0.280 19 T C -0.504 174.012 174.700 -0.308 0.000 0.995 19 T CA -0.250 61.679 62.100 -0.284 0.000 1.009 19 T CB 1.834 70.594 68.868 -0.180 0.000 0.955 19 T HN 0.381 nan 8.240 nan 0.000 0.452 20 V N 2.661 122.310 119.914 -0.441 0.000 2.513 20 V HA 0.856 4.976 4.120 0.000 0.000 0.299 20 V C -0.396 175.588 176.094 -0.182 0.000 1.035 20 V CA -0.480 61.618 62.300 -0.337 0.000 0.889 20 V CB 1.428 32.946 31.823 -0.508 0.000 0.988 20 V HN 1.084 nan 8.190 nan 0.000 0.440 21 A N 7.268 130.089 122.820 0.002 0.000 2.380 21 A HA 0.965 5.285 4.320 0.000 0.000 0.315 21 A C -2.920 174.663 177.584 -0.003 0.000 1.101 21 A CA -2.059 50.005 52.037 0.045 0.000 0.771 21 A CB 1.821 20.796 19.000 -0.041 0.000 1.287 21 A HN 0.655 nan 8.150 nan 0.000 0.436 22 P HA 0.052 nan 4.420 nan 0.000 0.265 22 P C 0.615 177.710 177.300 -0.341 0.000 1.187 22 P CA 0.912 63.549 63.100 -0.771 0.000 0.766 22 P CB 0.912 31.770 31.700 -1.403 0.000 0.820 23 S N 1.059 116.649 115.700 -0.184 0.000 2.784 23 S HA 0.155 4.625 4.470 0.000 0.000 0.266 23 S C 0.168 174.801 174.600 0.055 0.000 1.079 23 S CA -0.139 58.039 58.200 -0.035 0.000 0.989 23 S CB -0.048 63.155 63.200 0.005 0.000 0.926 23 S HN 0.563 nan 8.310 nan 0.000 0.497 24 N N -0.926 117.854 118.700 0.135 0.000 2.636 24 N HA 0.388 5.128 4.740 0.000 0.000 0.261 24 N C -2.372 173.245 175.510 0.179 0.000 1.195 24 N CA -0.418 52.728 53.050 0.159 0.000 0.902 24 N CB 1.497 40.040 38.487 0.093 0.000 1.627 24 N HN 0.110 nan 8.380 nan 0.000 0.491 25 F N 2.310 122.228 119.950 -0.054 0.000 2.556 25 F HA 0.514 5.041 4.527 0.000 0.000 0.384 25 F C -0.693 175.024 175.800 -0.137 0.000 1.493 25 F CA -0.613 57.250 58.000 -0.229 0.000 1.119 25 F CB -0.037 38.692 39.000 -0.451 0.000 1.280 25 F HN 0.504 nan 8.300 nan 0.000 0.525 26 A N 1.154 124.071 122.820 0.160 0.000 2.363 26 A HA 0.456 4.776 4.320 0.000 0.000 0.270 26 A C 0.635 178.252 177.584 0.055 0.000 1.121 26 A CA 0.024 52.096 52.037 0.057 0.000 0.800 26 A CB -0.201 18.826 19.000 0.045 0.000 1.052 26 A HN 0.640 nan 8.150 nan 0.000 0.493 27 N N 0.757 119.451 118.700 -0.011 0.000 2.725 27 N HA -0.175 4.565 4.740 0.000 0.000 0.251 27 N C 0.781 176.305 175.510 0.023 0.000 1.031 27 N CA 1.336 54.381 53.050 -0.009 0.000 0.720 27 N CB -1.286 37.208 38.487 0.011 0.000 0.930 27 N HN 1.990 nan 8.380 nan 0.000 0.543 28 G N -1.965 106.840 108.800 0.008 0.000 2.203 28 G HA2 -0.299 3.661 3.960 0.000 0.000 0.263 28 G HA3 -0.299 3.661 3.960 0.000 0.000 0.263 28 G C -0.015 175.054 174.900 0.281 0.000 1.012 28 G CA 0.466 45.647 45.100 0.136 0.000 0.749 28 G HN 0.534 nan 8.290 nan 0.000 0.512 29 V N 0.545 120.621 119.914 0.271 0.000 2.349 29 V HA 0.744 4.864 4.120 0.000 0.000 0.284 29 V C 0.631 176.702 176.094 -0.038 0.000 1.014 29 V CA -0.545 61.825 62.300 0.116 0.000 0.826 29 V CB 1.282 33.157 31.823 0.088 0.000 1.009 29 V HN 0.978 nan 8.190 nan 0.000 0.431 30 A N 4.253 126.820 122.820 -0.422 0.000 2.363 30 A HA 0.678 4.998 4.320 0.000 0.000 0.270 30 A C -0.020 177.366 177.584 -0.330 0.000 1.121 30 A CA -0.208 51.274 52.037 -0.924 0.000 0.800 30 A CB 0.549 18.708 19.000 -1.401 0.000 1.052 30 A HN 0.867 nan 8.150 nan 0.000 0.493 31 E N 2.337 122.373 120.200 -0.272 0.000 2.272 31 E HA 0.466 4.816 4.350 0.000 0.000 0.269 31 E C -1.647 174.959 176.600 0.010 0.000 0.877 31 E CA -0.565 55.861 56.400 0.044 0.000 0.755 31 E CB 1.241 30.988 29.700 0.078 0.000 1.192 31 E HN 0.750 nan 8.360 nan 0.000 0.422 32 W N 4.942 126.323 121.300 0.134 0.000 2.819 32 W HA 0.524 5.184 4.660 -0.000 0.000 0.337 32 W C -0.625 175.902 176.519 0.012 0.000 1.077 32 W CA -0.798 56.580 57.345 0.054 0.000 1.226 32 W CB 1.784 31.271 29.460 0.045 0.000 1.419 32 W HN 0.371 nan 8.180 nan 0.000 0.502 33 I N 1.965 122.644 120.570 0.181 0.000 2.769 33 I HA 0.163 4.333 4.170 0.000 0.000 0.298 33 I C 0.472 176.616 176.117 0.045 0.000 1.128 33 I CA -0.772 60.590 61.300 0.104 0.000 1.031 33 I CB 1.914 39.956 38.000 0.070 0.000 1.235 33 I HN 0.305 nan 8.210 nan 0.000 0.423 34 S N 3.076 118.801 115.700 0.042 0.000 2.632 34 S HA 0.440 4.910 4.470 0.000 0.000 0.267 34 S C 0.271 174.871 174.600 0.000 0.000 1.276 34 S CA -0.416 57.776 58.200 -0.013 0.000 0.998 34 S CB 1.695 64.893 63.200 -0.004 0.000 0.953 34 S HN 0.618 nan 8.310 nan 0.000 0.547 35 S N 1.035 116.720 115.700 -0.024 0.000 2.617 35 S HA 0.397 4.867 4.470 0.000 0.000 0.259 35 S C 0.336 174.934 174.600 -0.003 0.000 1.301 35 S CA -0.125 58.066 58.200 -0.016 0.000 0.984 35 S CB -0.689 62.494 63.200 -0.028 0.000 0.954 35 S HN 0.883 nan 8.310 nan 0.000 0.572 36 N N -0.441 118.256 118.700 -0.005 0.000 6.932 36 N HA -0.179 4.561 4.740 0.000 0.000 0.423 36 N C -0.878 174.632 175.510 0.000 0.000 0.940 36 N CA 0.801 53.849 53.050 -0.004 0.000 1.283 36 N CB -1.262 37.223 38.487 -0.004 0.000 0.827 36 N HN 0.689 nan 8.380 nan 0.000 0.267 37 S N 0.955 116.653 115.700 -0.003 0.000 3.116 37 S HA -0.153 4.317 4.470 0.000 0.000 0.367 37 S C 1.529 176.129 174.600 -0.001 0.000 1.202 37 S CA 0.616 58.813 58.200 -0.004 0.000 1.018 37 S CB 0.571 63.764 63.200 -0.011 0.000 0.726 37 S HN 0.561 nan 8.310 nan 0.000 0.506 38 R N 3.941 124.443 120.500 0.003 0.000 2.127 38 R HA -0.136 4.204 4.340 0.000 0.000 0.238 38 R C 2.265 178.565 176.300 0.001 0.000 1.134 38 R CA 2.195 58.301 56.100 0.009 0.000 0.975 38 R CB -1.049 29.260 30.300 0.014 0.000 0.865 38 R HN 0.744 nan 8.270 nan 0.000 0.447 39 S N -0.520 115.176 115.700 -0.007 0.000 2.419 39 S HA -0.145 4.325 4.470 0.000 0.000 0.233 39 S C 1.346 175.919 174.600 -0.045 0.000 1.016 39 S CA 1.082 59.270 58.200 -0.019 0.000 0.974 39 S CB -0.174 63.016 63.200 -0.018 0.000 0.786 39 S HN 0.583 nan 8.310 nan 0.000 0.492 40 Q N 0.605 120.379 119.800 -0.044 0.000 2.179 40 Q HA 0.522 4.862 4.340 0.000 0.000 0.213 40 Q C 0.256 176.223 176.000 -0.054 0.000 0.833 40 Q CA -0.065 55.694 55.803 -0.073 0.000 0.990 40 Q CB 0.825 29.527 28.738 -0.059 0.000 1.132 40 Q HN 0.650 nan 8.270 nan 0.000 0.493 41 A N 0.372 123.181 122.820 -0.019 0.000 2.304 41 A HA 0.437 4.757 4.320 0.000 0.000 0.271 41 A C -0.960 176.645 177.584 0.036 0.000 1.091 41 A CA -0.298 51.771 52.037 0.053 0.000 0.812 41 A CB 0.283 19.316 19.000 0.055 0.000 1.056 41 A HN 0.168 nan 8.150 nan 0.000 0.489 42 Y N 0.474 120.739 120.300 -0.058 0.000 2.301 42 Y HA 0.484 5.034 4.550 0.000 0.000 0.325 42 Y C 0.673 176.559 175.900 -0.023 0.000 1.203 42 Y CA 0.383 58.447 58.100 -0.059 0.000 1.255 42 Y CB 1.140 39.554 38.460 -0.076 0.000 1.232 42 Y HN 0.680 nan 8.280 nan 0.000 0.501 43 K N 1.575 122.055 120.400 0.133 0.000 2.422 43 K HA 0.802 5.122 4.320 0.000 0.000 0.251 43 K C -2.208 174.488 176.600 0.161 0.000 0.933 43 K CA -0.658 55.712 56.287 0.138 0.000 0.798 43 K CB 1.664 34.224 32.500 0.100 0.000 1.238 43 K HN 0.484 nan 8.250 nan 0.000 0.428 44 V N 2.390 122.447 119.914 0.238 0.000 2.733 44 V HA 0.454 4.574 4.120 0.000 0.000 0.306 44 V C -0.713 175.635 176.094 0.424 0.000 1.084 44 V CA -0.741 61.718 62.300 0.265 0.000 0.905 44 V CB 1.817 33.754 31.823 0.191 0.000 1.010 44 V HN 1.017 nan 8.190 nan 0.000 0.424 45 T N 0.313 115.065 114.554 0.329 0.000 2.906 45 T HA 0.797 5.147 4.350 0.000 0.000 0.295 45 T C -0.864 174.020 174.700 0.306 0.000 1.061 45 T CA -0.776 61.529 62.100 0.340 0.000 1.000 45 T CB 1.879 70.872 68.868 0.208 0.000 1.103 45 T HN 0.964 nan 8.240 nan 0.000 0.486 46 C N 2.268 121.748 119.300 0.300 0.000 2.985 46 C HA 0.919 5.379 4.460 0.000 0.000 0.332 46 C C -1.048 174.024 174.990 0.137 0.000 1.164 46 C CA 0.231 59.393 59.018 0.239 0.000 1.347 46 C CB 0.714 28.651 27.740 0.328 0.000 1.764 46 C HN 1.564 nan 8.230 nan 0.000 0.489 47 S N 3.398 119.172 115.700 0.124 0.000 2.547 47 S HA 0.856 5.326 4.470 0.000 0.000 0.270 47 S C -1.501 173.093 174.600 -0.010 0.000 1.150 47 S CA -0.586 57.653 58.200 0.064 0.000 0.850 47 S CB 1.150 64.386 63.200 0.060 0.000 1.118 47 S HN 1.404 nan 8.310 nan 0.000 0.461 48 V N 1.079 120.932 119.914 -0.102 0.000 2.876 48 V HA 0.931 5.051 4.120 0.000 0.000 0.312 48 V C -0.302 175.686 176.094 -0.177 0.000 1.085 48 V CA -0.953 61.168 62.300 -0.299 0.000 0.945 48 V CB 1.570 33.081 31.823 -0.520 0.000 1.017 48 V HN 1.287 nan 8.190 nan 0.000 0.428 49 R N 1.605 121.998 120.500 -0.179 0.000 2.692 49 R HA 0.617 4.957 4.340 0.000 0.000 0.269 49 R C -1.363 174.876 176.300 -0.102 0.000 1.030 49 R CA -0.988 55.048 56.100 -0.107 0.000 0.882 49 R CB 1.787 32.050 30.300 -0.061 0.000 1.250 49 R HN 0.507 nan 8.270 nan 0.000 0.465 50 Q N 1.468 121.222 119.800 -0.076 0.000 2.402 50 Q HA 0.118 4.458 4.340 0.000 0.000 0.238 50 Q C 0.529 176.502 176.000 -0.045 0.000 1.126 50 Q CA 0.372 56.136 55.803 -0.065 0.000 0.904 50 Q CB 1.034 29.737 28.738 -0.058 0.000 1.357 50 Q HN 0.783 nan 8.270 nan 0.000 0.491 51 S N 1.386 117.063 115.700 -0.038 0.000 2.402 51 S HA -0.050 4.420 4.470 0.000 0.000 0.229 51 S C 0.824 175.416 174.600 -0.015 0.000 1.021 51 S CA 0.742 58.930 58.200 -0.020 0.000 0.974 51 S CB -0.106 63.089 63.200 -0.008 0.000 0.800 51 S HN 0.634 nan 8.310 nan 0.000 0.484 52 S N -0.927 114.761 115.700 -0.019 0.000 2.757 52 S HA 0.785 5.255 4.470 0.000 0.000 0.285 52 S C 0.880 175.466 174.600 -0.024 0.000 1.196 52 S CA -0.333 57.859 58.200 -0.013 0.000 0.856 52 S CB 0.663 63.863 63.200 -0.001 0.000 1.212 52 S HN 0.557 nan 8.310 nan 0.000 0.516 53 A N 0.534 123.344 122.820 -0.016 0.000 1.933 53 A HA -0.028 4.292 4.320 0.000 0.000 0.218 53 A C 2.001 179.553 177.584 -0.053 0.000 1.175 53 A CA 1.697 53.719 52.037 -0.026 0.000 0.628 53 A CB -0.939 18.058 19.000 -0.005 0.000 0.814 53 A HN 0.762 nan 8.150 nan 0.000 0.444 54 Q N -0.848 118.928 119.800 -0.039 0.000 2.352 54 Q HA 0.134 4.474 4.340 0.000 0.000 0.212 54 Q C -0.542 175.402 176.000 -0.094 0.000 0.888 54 Q CA -0.016 55.736 55.803 -0.085 0.000 0.934 54 Q CB 0.275 29.033 28.738 0.034 0.000 1.093 54 Q HN 0.533 nan 8.270 nan 0.000 0.523 55 N N 1.115 119.787 118.700 -0.047 0.000 2.319 55 N HA 0.375 5.115 4.740 0.000 0.000 0.305 55 N C -0.796 174.690 175.510 -0.040 0.000 1.103 55 N CA -0.396 52.636 53.050 -0.030 0.000 0.815 55 N CB 1.869 40.360 38.487 0.007 0.000 1.288 55 N HN -0.033 nan 8.380 nan 0.000 0.493 56 R N 0.724 121.205 120.500 -0.033 0.000 2.664 56 R HA 0.437 4.777 4.340 0.000 0.000 0.286 56 R C -0.401 175.881 176.300 -0.029 0.000 0.967 56 R CA -0.691 55.370 56.100 -0.064 0.000 0.933 56 R CB 2.203 32.452 30.300 -0.086 0.000 1.146 56 R HN 0.439 nan 8.270 nan 0.000 0.468 57 K N 2.637 122.990 120.400 -0.078 0.000 2.578 57 K HA 0.260 4.580 4.320 0.000 0.000 0.250 57 K C -1.541 175.034 176.600 -0.043 0.000 0.955 57 K CA -0.539 55.748 56.287 -0.001 0.000 0.825 57 K CB 1.009 33.516 32.500 0.012 0.000 1.151 57 K HN 0.414 nan 8.250 nan 0.000 0.432 58 Y N 1.407 121.718 120.300 0.018 0.000 2.304 58 Y HA 0.235 4.785 4.550 0.000 0.000 0.328 58 Y C 0.317 176.235 175.900 0.030 0.000 1.123 58 Y CA -0.014 58.102 58.100 0.025 0.000 1.218 58 Y CB 2.010 40.482 38.460 0.020 0.000 1.207 58 Y HN 0.380 nan 8.280 nan 0.000 0.495 59 T N 5.562 120.221 114.554 0.176 0.000 2.833 59 T HA 0.570 4.920 4.350 0.000 0.000 0.297 59 T C -0.485 174.299 174.700 0.139 0.000 1.015 59 T CA -0.496 61.680 62.100 0.128 0.000 0.963 59 T CB 0.036 68.957 68.868 0.087 0.000 0.955 59 T HN 0.356 nan 8.240 nan 0.000 0.449 60 I N 3.042 123.687 120.570 0.125 0.000 2.530 60 I HA 0.557 4.727 4.170 0.000 0.000 0.297 60 I C -0.085 176.097 176.117 0.109 0.000 1.011 60 I CA -0.911 60.459 61.300 0.118 0.000 1.107 60 I CB 1.950 40.001 38.000 0.084 0.000 1.285 60 I HN 0.267 nan 8.210 nan 0.000 0.436 61 K N 4.628 125.104 120.400 0.126 0.000 2.464 61 K HA 0.782 5.102 4.320 0.000 0.000 0.253 61 K C -1.624 175.053 176.600 0.129 0.000 0.933 61 K CA -0.745 55.620 56.287 0.129 0.000 0.801 61 K CB 3.205 35.792 32.500 0.145 0.000 1.271 61 K HN 0.242 nan 8.250 nan 0.000 0.430 62 V N 1.656 121.637 119.914 0.112 0.000 2.876 62 V HA 0.381 4.501 4.120 0.000 0.000 0.312 62 V C -0.987 175.128 176.094 0.035 0.000 1.085 62 V CA -0.863 61.490 62.300 0.089 0.000 0.945 62 V CB 2.178 34.049 31.823 0.080 0.000 1.017 62 V HN 0.744 nan 8.190 nan 0.000 0.428 63 E N 1.942 122.131 120.200 -0.019 0.000 2.218 63 E HA 0.578 4.928 4.350 0.000 0.000 0.263 63 E C -1.592 174.862 176.600 -0.244 0.000 0.879 63 E CA -0.481 55.799 56.400 -0.200 0.000 0.762 63 E CB 2.494 32.067 29.700 -0.212 0.000 1.166 63 E HN 0.445 nan 8.360 nan 0.000 0.415 64 V N 5.583 125.315 119.914 -0.303 0.000 2.347 64 V HA 0.384 4.504 4.120 0.000 0.000 0.280 64 V C -2.082 173.723 176.094 -0.482 0.000 1.021 64 V CA -1.644 60.397 62.300 -0.432 0.000 0.847 64 V CB 1.160 32.890 31.823 -0.156 0.000 0.990 64 V HN 0.558 nan 8.190 nan 0.000 0.444 65 P HA 0.415 nan 4.420 nan 0.000 0.285 65 P C -1.301 175.629 177.300 -0.616 0.000 1.269 65 P CA -0.984 61.781 63.100 -0.559 0.000 0.844 65 P CB 1.989 33.395 31.700 -0.491 0.000 1.094 66 K N 2.352 122.271 120.400 -0.802 0.000 2.354 66 K HA 0.280 4.600 4.320 0.000 0.000 0.257 66 K C -0.907 175.344 176.600 -0.582 0.000 1.062 66 K CA -0.753 54.963 56.287 -0.952 0.000 0.971 66 K CB -0.567 30.690 32.500 -2.071 0.000 1.305 66 K HN 0.122 nan 8.250 nan 0.000 0.449 67 V N 3.656 123.356 119.914 -0.358 0.000 2.540 67 V HA 0.400 4.520 4.120 0.000 0.000 0.297 67 V C 0.412 176.392 176.094 -0.189 0.000 1.024 67 V CA 0.698 62.864 62.300 -0.223 0.000 1.105 67 V CB 0.126 31.870 31.823 -0.132 0.000 0.938 67 V HN 0.901 nan 8.190 nan 0.000 0.482 68 A N 4.337 127.067 122.820 -0.151 0.000 2.602 68 A HA 0.819 5.139 4.320 0.000 0.000 0.290 68 A C -0.477 177.065 177.584 -0.069 0.000 1.114 68 A CA -0.630 51.343 52.037 -0.106 0.000 0.683 68 A CB 1.927 20.857 19.000 -0.117 0.000 1.281 68 A HN 0.577 nan 8.150 nan 0.000 0.416 69 T N 1.591 116.117 114.554 -0.046 0.000 2.786 69 T HA 0.482 4.832 4.350 0.000 0.000 0.283 69 T C -0.397 174.291 174.700 -0.021 0.000 0.992 69 T CA -0.149 61.933 62.100 -0.031 0.000 0.954 69 T CB 1.066 69.920 68.868 -0.023 0.000 0.934 69 T HN 0.620 nan 8.240 nan 0.000 0.440 70 Q N 2.513 122.302 119.800 -0.018 0.000 2.256 70 Q HA 0.450 4.790 4.340 0.000 0.000 0.254 70 Q C -1.038 174.959 176.000 -0.005 0.000 0.916 70 Q CA -0.340 55.458 55.803 -0.008 0.000 0.932 70 Q CB 0.735 29.469 28.738 -0.006 0.000 1.207 70 Q HN 0.535 nan 8.270 nan 0.000 0.426 71 T N 3.213 117.766 114.554 -0.001 0.000 2.809 71 T HA 0.532 4.882 4.350 0.000 0.000 0.284 71 T C -1.196 173.505 174.700 0.003 0.000 0.992 71 T CA -0.486 61.614 62.100 0.000 0.000 0.957 71 T CB 1.316 70.184 68.868 0.000 0.000 0.942 71 T HN 0.392 nan 8.240 nan 0.000 0.439 72 V N 2.059 121.974 119.914 0.003 0.000 2.612 72 V HA 0.646 4.766 4.120 0.000 0.000 0.301 72 V C 0.883 176.979 176.094 0.003 0.000 1.059 72 V CA -0.307 61.995 62.300 0.004 0.000 0.886 72 V CB 1.477 33.303 31.823 0.005 0.000 1.007 72 V HN 1.161 nan 8.190 nan 0.000 0.426 73 G N 3.216 112.018 108.800 0.004 0.000 2.168 73 G HA2 0.029 3.989 3.960 0.000 0.000 0.257 73 G HA3 0.029 3.989 3.960 0.000 0.000 0.257 73 G C 1.240 176.141 174.900 0.002 0.000 0.997 73 G CA 0.983 46.085 45.100 0.003 0.000 0.708 73 G HN 2.475 nan 8.290 nan 0.000 0.520 74 G N -3.018 105.784 108.800 0.002 0.000 2.176 74 G HA2 -0.008 3.952 3.960 0.000 0.000 0.253 74 G HA3 -0.008 3.952 3.960 0.000 0.000 0.253 74 G C 0.313 175.213 174.900 0.000 0.000 0.979 74 G CA 0.503 45.603 45.100 0.001 0.000 0.641 74 G HN 1.667 nan 8.290 nan 0.000 0.530 75 V N 2.178 122.092 119.914 0.000 0.000 2.370 75 V HA 0.542 4.662 4.120 0.000 0.000 0.279 75 V C 0.333 176.426 176.094 -0.001 0.000 1.029 75 V CA -0.335 61.965 62.300 -0.000 0.000 0.870 75 V CB 1.381 33.204 31.823 0.000 0.000 0.984 75 V HN 0.521 nan 8.190 nan 0.000 0.451 76 E N 6.188 126.387 120.200 -0.003 0.000 2.179 76 E HA 0.771 5.121 4.350 0.000 0.000 0.275 76 E C -1.409 175.187 176.600 -0.006 0.000 0.945 76 E CA -0.821 55.576 56.400 -0.005 0.000 0.792 76 E CB 2.271 31.968 29.700 -0.006 0.000 1.125 76 E HN 0.484 nan 8.360 nan 0.000 0.397 77 L N 2.649 123.867 121.223 -0.008 0.000 2.354 77 L HA 0.493 4.833 4.340 0.000 0.000 0.269 77 L C -2.475 174.385 176.870 -0.016 0.000 1.005 77 L CA -2.698 52.136 54.840 -0.010 0.000 0.819 77 L CB 2.358 44.413 42.059 -0.007 0.000 1.311 77 L HN 0.411 nan 8.230 nan 0.000 0.423 78 P HA 0.216 nan 4.420 nan 0.000 0.287 78 P C -0.870 176.411 177.300 -0.033 0.000 1.294 78 P CA -0.217 62.866 63.100 -0.027 0.000 0.776 78 P CB 1.205 32.891 31.700 -0.024 0.000 0.889 79 V N 0.577 120.463 119.914 -0.047 0.000 3.084 79 V HA 0.975 5.095 4.120 0.000 0.000 0.311 79 V C -1.157 174.881 176.094 -0.093 0.000 1.311 79 V CA -1.652 60.616 62.300 -0.053 0.000 1.062 79 V CB 1.562 33.363 31.823 -0.037 0.000 1.113 79 V HN 0.392 nan 8.190 nan 0.000 0.468 80 A N -0.482 122.276 122.820 -0.104 0.000 2.291 80 A HA 0.877 5.197 4.320 0.000 0.000 0.311 80 A C 0.939 178.422 177.584 -0.168 0.000 1.224 80 A CA -0.068 51.861 52.037 -0.181 0.000 0.821 80 A CB 1.145 20.041 19.000 -0.173 0.000 1.172 80 A HN 2.086 nan 8.150 nan 0.000 0.494 81 A N 3.142 125.799 122.820 -0.272 0.000 1.940 81 A HA 0.182 4.502 4.320 0.000 0.000 0.219 81 A C 0.865 178.437 177.584 -0.020 0.000 1.176 81 A CA 1.772 53.701 52.037 -0.180 0.000 0.631 81 A CB -0.392 18.436 19.000 -0.287 0.000 0.814 81 A HN 1.472 nan 8.150 nan 0.000 0.446 82 W N -3.962 117.326 121.300 -0.021 0.000 2.926 82 W HA 0.709 5.369 4.660 0.000 0.000 0.361 82 W C -1.126 175.360 176.519 -0.056 0.000 1.195 82 W CA -1.158 56.184 57.345 -0.006 0.000 1.177 82 W CB 0.401 29.868 29.460 0.011 0.000 1.453 82 W HN -0.089 nan 8.180 nan 0.000 0.571 83 R N 0.888 121.621 120.500 0.389 0.000 2.725 83 R HA 0.512 4.852 4.340 0.000 0.000 0.277 83 R C -0.848 175.516 176.300 0.106 0.000 0.987 83 R CA -0.767 55.364 56.100 0.051 0.000 0.901 83 R CB 2.610 32.710 30.300 -0.333 0.000 1.207 83 R HN 0.410 nan 8.270 nan 0.000 0.463 84 S N 1.666 117.347 115.700 -0.031 0.000 2.462 84 S HA 0.460 4.930 4.470 0.000 0.000 0.294 84 S C -1.346 173.135 174.600 -0.199 0.000 1.144 84 S CA -0.449 57.773 58.200 0.037 0.000 1.088 84 S CB 0.401 63.673 63.200 0.119 0.000 1.009 84 S HN 0.405 nan 8.310 nan 0.000 0.484 85 Y N 4.216 124.557 120.300 0.068 0.000 2.356 85 Y HA 0.497 5.047 4.550 0.000 0.000 0.334 85 Y C -0.093 175.836 175.900 0.049 0.000 0.958 85 Y CA -0.931 57.202 58.100 0.055 0.000 1.196 85 Y CB 1.154 39.643 38.460 0.048 0.000 1.137 85 Y HN 0.541 nan 8.280 nan 0.000 0.485 86 L N 4.475 125.788 121.223 0.150 0.000 2.312 86 L HA 0.536 4.876 4.340 0.000 0.000 0.281 86 L C -0.781 176.164 176.870 0.125 0.000 1.070 86 L CA -0.254 54.654 54.840 0.114 0.000 0.805 86 L CB 0.910 43.016 42.059 0.079 0.000 1.174 86 L HN 0.662 nan 8.230 nan 0.000 0.434 87 N N 6.131 124.892 118.700 0.101 0.000 2.571 87 N HA 0.420 5.160 4.740 0.000 0.000 0.286 87 N C -1.607 173.945 175.510 0.070 0.000 1.138 87 N CA -0.317 52.788 53.050 0.093 0.000 0.859 87 N CB 1.216 39.758 38.487 0.092 0.000 1.414 87 N HN 0.794 nan 8.380 nan 0.000 0.529 88 M N 0.585 120.226 119.600 0.068 0.000 2.530 88 M HA 0.635 5.115 4.480 0.000 0.000 0.307 88 M C -1.041 175.299 176.300 0.067 0.000 1.161 88 M CA -0.671 54.663 55.300 0.057 0.000 0.903 88 M CB 2.761 35.386 32.600 0.042 0.000 1.711 88 M HN 0.006 nan 8.290 nan 0.000 0.451 89 E N 2.466 122.703 120.200 0.062 0.000 2.210 89 E HA 0.617 4.967 4.350 0.000 0.000 0.266 89 E C -1.863 174.783 176.600 0.076 0.000 0.883 89 E CA -0.956 55.490 56.400 0.077 0.000 0.761 89 E CB 3.222 32.959 29.700 0.063 0.000 1.156 89 E HN 0.609 nan 8.360 nan 0.000 0.412 90 L N 2.198 123.489 121.223 0.113 0.000 2.349 90 L HA 0.396 4.736 4.340 0.000 0.000 0.278 90 L C -0.929 176.032 176.870 0.151 0.000 0.996 90 L CA -0.116 54.785 54.840 0.102 0.000 0.825 90 L CB 1.930 44.022 42.059 0.054 0.000 1.243 90 L HN 0.368 nan 8.230 nan 0.000 0.412 91 T N 6.687 121.302 114.554 0.101 0.000 2.767 91 T HA 0.681 5.031 4.350 0.000 0.000 0.284 91 T C -0.298 174.459 174.700 0.094 0.000 0.973 91 T CA -0.045 62.112 62.100 0.096 0.000 0.996 91 T CB 0.589 69.495 68.868 0.063 0.000 0.927 91 T HN 0.438 nan 8.240 nan 0.000 0.456 92 I N 5.082 125.715 120.570 0.106 0.000 2.512 92 I HA 0.325 4.495 4.170 0.000 0.000 0.287 92 I C -2.530 173.622 176.117 0.058 0.000 1.069 92 I CA -2.672 58.683 61.300 0.093 0.000 1.056 92 I CB 2.460 40.536 38.000 0.127 0.000 1.229 92 I HN 0.318 nan 8.210 nan 0.000 0.429 93 P HA 0.075 nan 4.420 nan 0.000 0.268 93 P C 1.086 178.341 177.300 -0.075 0.000 1.208 93 P CA -0.140 62.981 63.100 0.034 0.000 0.777 93 P CB 0.579 32.398 31.700 0.199 0.000 0.875 94 I N -2.386 117.993 120.570 -0.317 0.000 3.334 94 I HA -0.047 4.123 4.170 0.000 0.000 0.282 94 I C 0.454 176.339 176.117 -0.386 0.000 1.313 94 I CA 1.127 62.208 61.300 -0.366 0.000 1.396 94 I CB -0.723 37.013 38.000 -0.441 0.000 1.054 94 I HN 0.093 nan 8.210 nan 0.000 0.495 95 F N 2.295 122.256 119.950 0.019 0.000 2.789 95 F HA 0.427 4.954 4.527 -0.000 0.000 0.300 95 F C 1.786 177.596 175.800 0.017 0.000 1.132 95 F CA -0.263 57.746 58.000 0.016 0.000 1.404 95 F CB -0.496 38.512 39.000 0.013 0.000 1.114 95 F HN 0.024 nan 8.300 nan 0.000 0.584 96 A N 1.166 124.071 122.820 0.142 0.000 2.492 96 A HA 0.407 4.727 4.320 0.000 0.000 0.254 96 A C 0.805 178.431 177.584 0.070 0.000 1.091 96 A CA 0.016 52.113 52.037 0.101 0.000 0.768 96 A CB -0.362 18.685 19.000 0.077 0.000 1.028 96 A HN 0.307 nan 8.150 nan 0.000 0.498 97 T N 0.617 115.210 114.554 0.064 0.000 2.810 97 T HA 0.217 4.567 4.350 0.000 0.000 0.277 97 T C 0.960 175.681 174.700 0.035 0.000 0.973 97 T CA -0.210 61.918 62.100 0.047 0.000 0.949 97 T CB 0.356 69.249 68.868 0.043 0.000 1.075 97 T HN 0.466 nan 8.240 nan 0.000 0.537 98 N N 0.195 118.912 118.700 0.028 0.000 2.244 98 N HA -0.030 4.710 4.740 0.000 0.000 0.183 98 N C 2.139 177.658 175.510 0.014 0.000 1.016 98 N CA 1.150 54.213 53.050 0.021 0.000 0.866 98 N CB -0.650 37.848 38.487 0.018 0.000 0.980 98 N HN 0.584 nan 8.380 nan 0.000 0.430 99 S N 0.701 116.411 115.700 0.016 0.000 2.356 99 S HA -0.103 4.367 4.470 0.000 0.000 0.223 99 S C 1.206 175.813 174.600 0.011 0.000 1.032 99 S CA 1.075 59.282 58.200 0.011 0.000 1.005 99 S CB -0.287 62.921 63.200 0.013 0.000 0.867 99 S HN 0.364 nan 8.310 nan 0.000 0.449 100 D N 1.020 121.432 120.400 0.020 0.000 2.123 100 D HA -0.081 4.559 4.640 0.000 0.000 0.196 100 D C 2.062 178.369 176.300 0.012 0.000 0.992 100 D CA 0.936 54.949 54.000 0.021 0.000 0.833 100 D CB -0.526 40.297 40.800 0.039 0.000 0.954 100 D HN 0.372 nan 8.370 nan 0.000 0.455 101 C N 0.851 120.158 119.300 0.011 0.000 2.440 101 C HA -0.060 4.400 4.460 0.000 0.000 0.278 101 C C 2.610 177.585 174.990 -0.023 0.000 1.295 101 C CA 0.253 59.268 59.018 -0.005 0.000 1.738 101 C CB -0.787 26.954 27.740 0.002 0.000 1.987 101 C HN 0.395 nan 8.230 nan 0.000 0.492 102 E N 0.361 120.552 120.200 -0.016 0.000 2.110 102 E HA -0.204 4.146 4.350 0.000 0.000 0.193 102 E C 1.974 178.560 176.600 -0.024 0.000 0.988 102 E CA 0.822 57.208 56.400 -0.023 0.000 0.804 102 E CB -0.183 29.508 29.700 -0.015 0.000 0.745 102 E HN 0.493 nan 8.360 nan 0.000 0.458 103 L N 0.883 122.097 121.223 -0.015 0.000 2.017 103 L HA -0.156 4.184 4.340 0.000 0.000 0.208 103 L C 2.026 178.884 176.870 -0.020 0.000 1.073 103 L CA 1.475 56.307 54.840 -0.014 0.000 0.745 103 L CB -0.182 41.874 42.059 -0.005 0.000 0.894 103 L HN 0.133 nan 8.230 nan 0.000 0.432 104 I N -1.681 118.875 120.570 -0.022 0.000 2.264 104 I HA -0.311 3.859 4.170 0.000 0.000 0.248 104 I C 2.295 178.383 176.117 -0.048 0.000 1.111 104 I CA 1.169 62.450 61.300 -0.030 0.000 1.382 104 I CB -0.398 37.583 38.000 -0.032 0.000 1.060 104 I HN 0.090 nan 8.210 nan 0.000 0.418 105 V N 0.841 120.720 119.914 -0.059 0.000 2.358 105 V HA -0.249 3.871 4.120 0.000 0.000 0.246 105 V C 2.385 178.447 176.094 -0.054 0.000 1.047 105 V CA 1.724 63.981 62.300 -0.071 0.000 1.035 105 V CB -0.618 31.157 31.823 -0.080 0.000 0.658 105 V HN 0.390 nan 8.190 nan 0.000 0.452 106 K N 0.321 120.696 120.400 -0.041 0.000 2.147 106 K HA -0.111 4.209 4.320 0.000 0.000 0.205 106 K C 2.280 178.863 176.600 -0.030 0.000 1.049 106 K CA 1.372 57.639 56.287 -0.033 0.000 0.936 106 K CB -0.365 32.120 32.500 -0.025 0.000 0.722 106 K HN 0.480 nan 8.250 nan 0.000 0.446 107 A N 1.470 124.273 122.820 -0.028 0.000 1.902 107 A HA -0.151 4.169 4.320 0.000 0.000 0.217 107 A C 2.142 179.710 177.584 -0.027 0.000 1.181 107 A CA 1.417 53.440 52.037 -0.024 0.000 0.623 107 A CB -0.410 18.578 19.000 -0.020 0.000 0.818 107 A HN 0.171 nan 8.150 nan 0.000 0.443 108 M N -0.963 118.616 119.600 -0.035 0.000 2.175 108 M HA -0.203 4.277 4.480 0.000 0.000 0.264 108 M C 2.404 178.683 176.300 -0.035 0.000 1.063 108 M CA 1.572 56.849 55.300 -0.037 0.000 1.119 108 M CB -0.427 32.142 32.600 -0.053 0.000 1.377 108 M HN 0.499 nan 8.290 nan 0.000 0.415 109 Q N -0.236 119.541 119.800 -0.038 0.000 2.119 109 Q HA -0.076 4.264 4.340 0.000 0.000 0.201 109 Q C 2.237 178.222 176.000 -0.026 0.000 0.972 109 Q CA 1.366 57.149 55.803 -0.034 0.000 0.847 109 Q CB -0.365 28.350 28.738 -0.038 0.000 0.903 109 Q HN 0.666 nan 8.270 nan 0.000 0.433 110 G N 1.284 110.070 108.800 -0.024 0.000 2.402 110 G HA2 -0.250 3.710 3.960 0.000 0.000 0.216 110 G HA3 -0.250 3.710 3.960 0.000 0.000 0.216 110 G C 1.410 176.299 174.900 -0.018 0.000 1.162 110 G CA 0.553 45.641 45.100 -0.020 0.000 0.777 110 G HN 0.265 nan 8.290 nan 0.000 0.539 111 L N 0.131 121.343 121.223 -0.018 0.000 2.081 111 L HA 0.025 4.365 4.340 0.000 0.000 0.212 111 L C 2.122 178.984 176.870 -0.014 0.000 1.080 111 L CA 1.584 56.414 54.840 -0.016 0.000 0.754 111 L CB -0.101 41.949 42.059 -0.015 0.000 0.893 111 L HN 0.212 nan 8.230 nan 0.000 0.433 112 L N -1.010 120.205 121.223 -0.014 0.000 2.728 112 L HA 0.150 4.490 4.340 0.000 0.000 0.238 112 L C 0.878 177.742 176.870 -0.009 0.000 1.143 112 L CA -0.294 54.541 54.840 -0.010 0.000 0.937 112 L CB -0.298 41.756 42.059 -0.008 0.000 1.225 112 L HN 0.093 nan 8.230 nan 0.000 0.507 113 K N 1.279 121.672 120.400 -0.012 0.000 2.414 113 K HA -0.018 4.302 4.320 0.000 0.000 0.272 113 K C -0.203 176.393 176.600 -0.008 0.000 0.993 113 K CA -0.365 55.916 56.287 -0.011 0.000 0.964 113 K CB 0.585 33.077 32.500 -0.013 0.000 0.925 113 K HN -0.062 nan 8.250 nan 0.000 0.487 114 D N 1.981 122.378 120.400 -0.005 0.000 2.533 114 D HA 0.030 4.670 4.640 0.000 0.000 0.236 114 D C 1.058 177.356 176.300 -0.004 0.000 1.137 114 D CA 1.803 55.801 54.000 -0.002 0.000 0.867 114 D CB 0.889 41.689 40.800 -0.000 0.000 1.170 114 D HN 0.844 nan 8.370 nan 0.000 0.474 115 G N 2.792 111.591 108.800 -0.003 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 0.585 175.478 174.900 -0.013 0.000 1.006 115 G CA -0.271 44.826 45.100 -0.005 0.000 0.620 115 G HN 0.517 nan 8.290 nan 0.000 0.511 116 N N 1.858 120.549 118.700 -0.015 0.000 2.444 116 N HA 0.421 5.161 4.740 0.000 0.000 0.255 116 N C -0.963 174.529 175.510 -0.030 0.000 1.255 116 N CA -1.223 51.814 53.050 -0.023 0.000 0.933 116 N CB 0.815 39.290 38.487 -0.020 0.000 1.143 116 N HN 0.037 nan 8.380 nan 0.000 0.453 117 P HA -0.204 nan 4.420 nan 0.000 0.214 117 P C 1.362 178.632 177.300 -0.051 0.000 1.164 117 P CA 1.495 64.555 63.100 -0.067 0.000 0.942 117 P CB 0.182 31.837 31.700 -0.075 0.000 0.791 118 I N -0.427 120.122 120.570 -0.035 0.000 2.127 118 I HA -0.165 4.005 4.170 0.000 0.000 0.241 118 I C -0.387 175.725 176.117 -0.007 0.000 1.075 118 I CA 1.961 63.249 61.300 -0.020 0.000 1.334 118 I CB -2.086 35.906 38.000 -0.014 0.000 1.040 118 I HN 0.123 nan 8.210 nan 0.000 0.405 119 P HA -0.081 nan 4.420 nan 0.000 0.220 119 P C 1.573 178.878 177.300 0.010 0.000 1.148 119 P CA 1.407 64.510 63.100 0.005 0.000 0.803 119 P CB 0.032 31.733 31.700 0.003 0.000 0.782 120 S N 0.457 116.159 115.700 0.003 0.000 2.368 120 S HA -0.030 4.440 4.470 0.000 0.000 0.224 120 S C 2.270 176.887 174.600 0.028 0.000 1.029 120 S CA 1.224 59.431 58.200 0.013 0.000 0.988 120 S CB -0.920 62.280 63.200 0.000 0.000 0.838 120 S HN 0.195 nan 8.310 nan 0.000 0.462 121 A N 1.816 124.646 122.820 0.017 0.000 1.858 121 A HA -0.038 4.282 4.320 0.000 0.000 0.216 121 A C 2.082 179.693 177.584 0.044 0.000 1.190 121 A CA 1.224 53.286 52.037 0.041 0.000 0.617 121 A CB -0.806 18.204 19.000 0.017 0.000 0.827 121 A HN 0.452 nan 8.150 nan 0.000 0.443 122 I N -0.094 120.494 120.570 0.029 0.000 2.127 122 I HA -0.320 3.850 4.170 0.000 0.000 0.241 122 I C 2.945 179.082 176.117 0.033 0.000 1.075 122 I CA 1.259 62.577 61.300 0.029 0.000 1.334 122 I CB -0.422 37.594 38.000 0.026 0.000 1.040 122 I HN 0.359 nan 8.210 nan 0.000 0.405 123 A N 0.472 123.313 122.820 0.034 0.000 2.024 123 A HA -0.051 4.269 4.320 0.000 0.000 0.220 123 A C 2.142 179.749 177.584 0.039 0.000 1.164 123 A CA 1.781 53.840 52.037 0.037 0.000 0.643 123 A CB -0.561 18.459 19.000 0.033 0.000 0.806 123 A HN 0.473 nan 8.150 nan 0.000 0.451 124 A N -1.470 121.377 122.820 0.044 0.000 2.460 124 A HA 0.355 4.675 4.320 0.000 0.000 0.258 124 A C 0.758 178.365 177.584 0.039 0.000 1.300 124 A CA 0.240 52.304 52.037 0.046 0.000 0.913 124 A CB -0.373 18.668 19.000 0.067 0.000 1.031 124 A HN 0.411 nan 8.150 nan 0.000 0.512 125 N N -0.253 118.465 118.700 0.031 0.000 2.708 125 N HA -0.142 4.598 4.740 0.000 0.000 0.251 125 N C -0.069 175.456 175.510 0.026 0.000 1.123 125 N CA 1.256 54.316 53.050 0.017 0.000 0.739 125 N CB -1.154 37.336 38.487 0.003 0.000 1.113 125 N HN 0.522 nan 8.380 nan 0.000 0.561 126 S N -1.704 114.028 115.700 0.054 0.000 2.786 126 S HA 0.873 5.343 4.470 0.000 0.000 0.307 126 S C 0.938 175.592 174.600 0.090 0.000 1.121 126 S CA -0.159 58.093 58.200 0.085 0.000 0.975 126 S CB 2.199 65.495 63.200 0.161 0.000 1.220 126 S HN 0.383 nan 8.310 nan 0.000 0.550 127 G N -0.286 108.593 108.800 0.131 0.000 3.217 127 G HA2 0.627 4.587 3.960 0.000 0.000 0.213 127 G HA3 0.627 4.587 3.960 0.000 0.000 0.213 127 G C -0.994 173.978 174.900 0.119 0.000 1.294 127 G CA -0.589 44.570 45.100 0.098 0.000 0.987 127 G HN 0.477 nan 8.290 nan 0.000 0.584 128 I N 0.573 121.180 120.570 0.062 0.000 2.499 128 I HA 0.529 4.699 4.170 0.000 0.000 0.296 128 I C -0.210 175.947 176.117 0.066 0.000 0.992 128 I CA -0.600 60.679 61.300 -0.034 0.000 1.297 128 I CB 0.642 38.613 38.000 -0.049 0.000 1.410 128 I HN 0.683 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 38.459 38.460 -0.001 0.000 1.050 129 Y HN 0.000 nan 8.280 nan 0.000 0.758