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 1mvb_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASNFTQFVLV DNGGTGDVTV APSNFANGVA EWISSNSRSQ AYKVTCSVRQ DATA SEQUENCE SSAQNRKYSI 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 0.000 177.627 177.584 0.071 0.000 1.274 1 A CA 0.000 52.071 52.037 0.056 0.000 0.836 1 A CB 0.000 19.030 19.000 0.051 0.000 0.831 2 S N 0.569 116.325 115.700 0.092 0.000 2.605 2 S HA 0.374 4.844 4.470 0.000 0.000 0.324 2 S C -0.358 174.330 174.600 0.146 0.000 0.978 2 S CA 0.164 58.440 58.200 0.127 0.000 0.864 2 S CB 0.349 63.624 63.200 0.126 0.000 1.095 2 S HN 1.830 nan 8.310 nan 0.000 0.460 3 N N 3.189 121.984 118.700 0.159 0.000 2.336 3 N HA 0.119 4.859 4.740 0.000 0.000 0.189 3 N C -0.070 175.617 175.510 0.294 0.000 1.113 3 N CA -0.171 52.981 53.050 0.170 0.000 0.858 3 N CB -0.121 38.434 38.487 0.114 0.000 0.970 3 N HN 0.431 nan 8.380 nan 0.000 0.471 4 F N 3.333 123.337 119.950 0.090 0.000 2.652 4 F HA 0.306 4.833 4.527 0.000 0.000 0.352 4 F C 0.188 176.048 175.800 0.099 0.000 1.259 4 F CA -1.032 56.991 58.000 0.038 0.000 1.249 4 F CB -1.121 37.786 39.000 -0.154 0.000 1.628 4 F HN 0.028 nan 8.300 nan 0.000 0.654 5 T N 1.214 116.092 114.554 0.540 0.000 2.907 5 T HA 0.411 4.761 4.350 0.000 0.000 0.290 5 T C -0.453 174.602 174.700 0.591 0.000 1.066 5 T CA -1.041 61.284 62.100 0.375 0.000 1.012 5 T CB 2.099 71.121 68.868 0.256 0.000 1.184 5 T HN 0.505 nan 8.240 nan 0.000 0.522 6 Q N 0.717 120.735 119.800 0.362 0.000 2.354 6 Q HA 0.553 4.893 4.340 0.000 0.000 0.244 6 Q C -1.263 174.941 176.000 0.340 0.000 0.969 6 Q CA -0.760 55.239 55.803 0.326 0.000 0.885 6 Q CB 0.484 29.298 28.738 0.126 0.000 1.241 6 Q HN 0.753 nan 8.270 nan 0.000 0.461 7 F N -0.580 119.398 119.950 0.047 0.000 2.686 7 F HA 0.529 5.056 4.527 0.000 0.000 0.311 7 F C -1.466 174.294 175.800 -0.067 0.000 1.128 7 F CA -1.474 56.507 58.000 -0.031 0.000 0.946 7 F CB 0.967 39.915 39.000 -0.086 0.000 1.336 7 F HN 0.316 nan 8.300 nan 0.000 0.457 8 V N 3.914 123.877 119.914 0.081 0.000 2.368 8 V HA 0.313 4.433 4.120 0.000 0.000 0.266 8 V C 0.218 176.306 176.094 -0.011 0.000 1.045 8 V CA -0.231 62.033 62.300 -0.059 0.000 0.899 8 V CB 0.789 32.590 31.823 -0.037 0.000 1.006 8 V HN 1.030 nan 8.190 nan 0.000 0.470 9 L N 6.827 127.932 121.223 -0.196 0.000 2.072 9 L HA 0.275 4.615 4.340 0.000 0.000 0.205 9 L C 0.777 177.598 176.870 -0.081 0.000 1.079 9 L CA 1.826 56.596 54.840 -0.117 0.000 0.752 9 L CB 0.308 42.199 42.059 -0.279 0.000 0.906 9 L HN 0.582 nan 8.230 nan 0.000 0.436 10 V N 0.996 120.818 119.914 -0.153 0.000 2.376 10 V HA 0.276 4.396 4.120 0.000 0.000 0.287 10 V C -1.074 174.971 176.094 -0.082 0.000 1.015 10 V CA -0.889 61.350 62.300 -0.103 0.000 0.834 10 V CB 1.165 32.904 31.823 -0.140 0.000 1.001 10 V HN 0.144 nan 8.190 nan 0.000 0.428 11 D N 4.048 124.423 120.400 -0.042 0.000 2.411 11 D HA 0.176 4.816 4.640 0.000 0.000 0.225 11 D C 0.463 176.747 176.300 -0.027 0.000 1.156 11 D CA -0.080 53.900 54.000 -0.033 0.000 0.874 11 D CB 0.590 41.380 40.800 -0.017 0.000 1.034 11 D HN 0.366 nan 8.370 nan 0.000 0.502 12 N N 2.825 121.506 118.700 -0.033 0.000 2.378 12 N HA 0.217 4.957 4.740 0.000 0.000 0.243 12 N C 0.462 175.961 175.510 -0.018 0.000 1.137 12 N CA 0.166 53.203 53.050 -0.022 0.000 0.862 12 N CB 0.502 38.974 38.487 -0.025 0.000 1.116 12 N HN 0.664 nan 8.380 nan 0.000 0.499 13 G N 0.305 109.095 108.800 -0.016 0.000 2.370 13 G HA2 -0.184 3.776 3.960 0.000 0.000 0.295 13 G HA3 -0.184 3.776 3.960 0.000 0.000 0.295 13 G C 1.133 176.025 174.900 -0.014 0.000 1.045 13 G CA 0.635 45.727 45.100 -0.013 0.000 1.199 13 G HN 0.645 nan 8.290 nan 0.000 0.513 14 G N -0.664 108.126 108.800 -0.018 0.000 2.480 14 G HA2 -0.089 3.871 3.960 0.000 0.000 0.246 14 G HA3 -0.089 3.871 3.960 0.000 0.000 0.246 14 G C 0.949 175.837 174.900 -0.021 0.000 1.073 14 G CA 1.636 46.726 45.100 -0.018 0.000 0.643 14 G HN 2.570 nan 8.290 nan 0.000 0.525 15 T N -2.403 112.140 114.554 -0.019 0.000 2.874 15 T HA 0.644 4.994 4.350 0.000 0.000 0.321 15 T C 1.075 175.761 174.700 -0.023 0.000 1.075 15 T CA 0.619 62.708 62.100 -0.019 0.000 0.966 15 T CB 1.068 69.928 68.868 -0.014 0.000 1.001 15 T HN 2.195 nan 8.240 nan 0.000 0.476 16 G N 2.511 111.293 108.800 -0.031 0.000 2.140 16 G HA2 -0.172 3.788 3.960 0.000 0.000 0.211 16 G HA3 -0.172 3.788 3.960 0.000 0.000 0.211 16 G C -0.435 174.432 174.900 -0.056 0.000 1.013 16 G CA -0.613 44.465 45.100 -0.036 0.000 0.705 16 G HN 0.753 nan 8.290 nan 0.000 0.508 17 D N -0.016 120.346 120.400 -0.063 0.000 2.424 17 D HA 0.397 5.037 4.640 0.000 0.000 0.244 17 D C 0.723 176.940 176.300 -0.139 0.000 1.134 17 D CA 0.105 54.052 54.000 -0.087 0.000 0.881 17 D CB 1.664 42.421 40.800 -0.071 0.000 1.191 17 D HN 0.142 nan 8.370 nan 0.000 0.445 18 V N 2.562 122.347 119.914 -0.214 0.000 2.385 18 V HA 0.313 4.433 4.120 0.000 0.000 0.269 18 V C 0.706 176.604 176.094 -0.327 0.000 1.043 18 V CA -0.414 61.672 62.300 -0.357 0.000 0.906 18 V CB 1.059 32.465 31.823 -0.695 0.000 0.995 18 V HN 0.636 nan 8.190 nan 0.000 0.467 19 T N 3.937 118.329 114.554 -0.270 0.000 2.856 19 T HA 0.727 5.077 4.350 0.000 0.000 0.283 19 T C -0.935 173.595 174.700 -0.282 0.000 1.008 19 T CA -0.543 61.402 62.100 -0.257 0.000 0.997 19 T CB 1.826 70.604 68.868 -0.150 0.000 0.992 19 T HN 0.332 nan 8.240 nan 0.000 0.454 20 V N 2.817 122.494 119.914 -0.394 0.000 2.680 20 V HA 0.872 4.992 4.120 0.000 0.000 0.309 20 V C -0.016 175.999 176.094 -0.132 0.000 1.052 20 V CA -0.509 61.600 62.300 -0.319 0.000 0.908 20 V CB 1.587 33.068 31.823 -0.570 0.000 1.001 20 V HN 1.323 nan 8.190 nan 0.000 0.431 21 A N 6.507 129.365 122.820 0.064 0.000 2.413 21 A HA 0.944 5.264 4.320 0.000 0.000 0.307 21 A C -2.963 174.672 177.584 0.086 0.000 1.087 21 A CA -2.058 50.055 52.037 0.127 0.000 0.750 21 A CB 1.888 20.893 19.000 0.007 0.000 1.296 21 A HN 0.619 nan 8.150 nan 0.000 0.423 22 P HA 0.034 nan 4.420 nan 0.000 0.261 22 P C 0.523 177.567 177.300 -0.427 0.000 1.183 22 P CA 0.846 63.524 63.100 -0.704 0.000 0.761 22 P CB 0.748 31.750 31.700 -1.163 0.000 0.785 23 S N 0.890 116.410 115.700 -0.300 0.000 2.679 23 S HA 0.257 4.727 4.470 0.000 0.000 0.258 23 S C 0.302 174.859 174.600 -0.070 0.000 1.068 23 S CA -0.193 57.925 58.200 -0.137 0.000 1.115 23 S CB 0.043 63.223 63.200 -0.033 0.000 1.078 23 S HN 0.438 nan 8.310 nan 0.000 0.603 24 N N -0.499 118.183 118.700 -0.030 0.000 3.171 24 N HA 0.386 5.126 4.740 0.000 0.000 0.239 24 N C -2.090 173.548 175.510 0.214 0.000 1.275 24 N CA -0.508 52.590 53.050 0.079 0.000 0.920 24 N CB 1.134 39.669 38.487 0.080 0.000 1.554 24 N HN 0.018 nan 8.380 nan 0.000 0.504 25 F N 0.898 120.902 119.950 0.090 0.000 2.901 25 F HA 0.535 5.062 4.527 0.000 0.000 0.329 25 F C 0.059 175.881 175.800 0.037 0.000 1.185 25 F CA -0.359 57.695 58.000 0.090 0.000 1.114 25 F CB -0.169 38.931 39.000 0.166 0.000 1.199 25 F HN 0.570 nan 8.300 nan 0.000 0.513 26 A N 1.119 124.071 122.820 0.221 0.000 2.511 26 A HA 0.290 4.610 4.320 0.000 0.000 0.242 26 A C 1.021 178.655 177.584 0.084 0.000 1.069 26 A CA 0.647 52.743 52.037 0.099 0.000 0.763 26 A CB -0.128 18.916 19.000 0.074 0.000 1.001 26 A HN 0.503 nan 8.150 nan 0.000 0.498 27 N N 0.589 119.298 118.700 0.016 0.000 2.782 27 N HA -0.216 4.524 4.740 0.000 0.000 0.251 27 N C 0.855 176.370 175.510 0.008 0.000 1.101 27 N CA 2.063 55.116 53.050 0.005 0.000 0.764 27 N CB -1.473 37.031 38.487 0.029 0.000 1.122 27 N HN 2.153 nan 8.380 nan 0.000 0.561 28 G N -1.482 107.298 108.800 -0.033 0.000 2.153 28 G HA2 -0.305 3.655 3.960 0.000 0.000 0.252 28 G HA3 -0.305 3.655 3.960 0.000 0.000 0.252 28 G C -0.082 174.981 174.900 0.271 0.000 0.994 28 G CA 0.414 45.507 45.100 -0.012 0.000 0.698 28 G HN 0.493 nan 8.290 nan 0.000 0.521 29 V N 0.854 120.958 119.914 0.317 0.000 2.334 29 V HA 0.738 4.858 4.120 0.000 0.000 0.281 29 V C 0.761 176.962 176.094 0.179 0.000 1.016 29 V CA -0.511 61.925 62.300 0.227 0.000 0.832 29 V CB 1.236 33.147 31.823 0.147 0.000 0.999 29 V HN 1.045 nan 8.190 nan 0.000 0.439 30 A N 4.468 127.200 122.820 -0.147 0.000 2.450 30 A HA 0.555 4.875 4.320 0.000 0.000 0.255 30 A C 0.099 177.529 177.584 -0.256 0.000 1.096 30 A CA -0.051 51.534 52.037 -0.752 0.000 0.778 30 A CB 0.317 18.433 19.000 -1.475 0.000 1.031 30 A HN 0.870 nan 8.150 nan 0.000 0.494 31 E N 2.540 122.654 120.200 -0.143 0.000 2.288 31 E HA 0.519 4.869 4.350 0.000 0.000 0.268 31 E C -1.686 174.970 176.600 0.093 0.000 0.885 31 E CA -0.617 55.855 56.400 0.120 0.000 0.767 31 E CB 1.307 31.082 29.700 0.126 0.000 1.220 31 E HN 0.754 nan 8.360 nan 0.000 0.427 32 W N 5.616 127.014 121.300 0.163 0.000 2.900 32 W HA 0.386 5.046 4.660 0.000 0.000 0.336 32 W C -0.460 176.081 176.519 0.038 0.000 1.064 32 W CA -0.780 56.628 57.345 0.105 0.000 1.237 32 W CB 1.810 31.337 29.460 0.111 0.000 1.391 32 W HN 0.424 nan 8.180 nan 0.000 0.468 33 I N 0.803 121.496 120.570 0.204 0.000 2.892 33 I HA 0.595 4.765 4.170 0.000 0.000 0.306 33 I C 0.160 176.319 176.117 0.069 0.000 1.078 33 I CA -0.713 60.665 61.300 0.131 0.000 1.032 33 I CB 1.387 39.447 38.000 0.100 0.000 1.229 33 I HN 0.296 nan 8.210 nan 0.000 0.435 34 S N 3.021 118.761 115.700 0.068 0.000 2.624 34 S HA 0.215 4.685 4.470 0.000 0.000 0.263 34 S C 0.478 175.091 174.600 0.020 0.000 1.287 34 S CA -0.462 57.747 58.200 0.015 0.000 0.990 34 S CB 0.848 64.073 63.200 0.041 0.000 0.950 34 S HN 0.677 nan 8.310 nan 0.000 0.561 35 S N 1.806 117.502 115.700 -0.006 0.000 4.175 35 S HA 0.291 4.761 4.470 0.000 0.000 0.193 35 S C -0.504 174.100 174.600 0.006 0.000 1.373 35 S CA -0.495 57.702 58.200 -0.004 0.000 0.908 35 S CB -1.870 61.318 63.200 -0.019 0.000 1.547 35 S HN 0.681 nan 8.310 nan 0.000 0.440 36 N N -0.274 118.437 118.700 0.018 0.000 3.229 36 N HA 0.424 5.164 4.740 0.000 0.000 0.315 36 N C -0.950 174.566 175.510 0.010 0.000 1.520 36 N CA -0.902 52.157 53.050 0.015 0.000 0.769 36 N CB 0.935 39.439 38.487 0.028 0.000 1.766 36 N HN 0.293 nan 8.380 nan 0.000 0.618 37 S N -0.394 115.308 115.700 0.003 0.000 2.585 37 S HA 0.240 4.710 4.470 0.000 0.000 0.273 37 S C 1.003 175.606 174.600 0.005 0.000 1.339 37 S CA -0.351 57.850 58.200 0.001 0.000 1.028 37 S CB 1.401 64.598 63.200 -0.005 0.000 0.906 37 S HN 0.519 nan 8.310 nan 0.000 0.528 38 R N 1.486 121.991 120.500 0.009 0.000 2.200 38 R HA -0.087 4.253 4.340 0.000 0.000 0.234 38 R C 2.416 178.721 176.300 0.007 0.000 1.127 38 R CA 1.697 57.806 56.100 0.015 0.000 0.989 38 R CB -0.892 29.419 30.300 0.018 0.000 0.869 38 R HN 0.902 nan 8.270 nan 0.000 0.459 39 S N -1.050 114.649 115.700 -0.002 0.000 2.461 39 S HA -0.076 4.394 4.470 0.000 0.000 0.228 39 S C 1.331 175.908 174.600 -0.037 0.000 1.005 39 S CA 0.583 58.776 58.200 -0.013 0.000 0.942 39 S CB 0.085 63.277 63.200 -0.012 0.000 0.776 39 S HN 0.400 nan 8.310 nan 0.000 0.514 40 Q N 0.531 120.307 119.800 -0.040 0.000 2.159 40 Q HA 0.510 4.850 4.340 0.000 0.000 0.217 40 Q C 0.053 176.014 176.000 -0.065 0.000 0.818 40 Q CA -0.161 55.599 55.803 -0.072 0.000 1.008 40 Q CB 1.071 29.773 28.738 -0.059 0.000 1.148 40 Q HN 0.634 nan 8.270 nan 0.000 0.491 41 A N 0.332 123.136 122.820 -0.027 0.000 2.316 41 A HA 0.437 4.757 4.320 0.000 0.000 0.284 41 A C -0.955 176.634 177.584 0.008 0.000 1.115 41 A CA -0.309 51.748 52.037 0.033 0.000 0.812 41 A CB 0.260 19.295 19.000 0.058 0.000 1.064 41 A HN 0.181 nan 8.150 nan 0.000 0.489 42 Y N 0.715 120.990 120.300 -0.040 0.000 2.336 42 Y HA 0.435 4.985 4.550 0.000 0.000 0.331 42 Y C 0.734 176.633 175.900 -0.002 0.000 1.211 42 Y CA 0.824 58.900 58.100 -0.040 0.000 1.346 42 Y CB 0.951 39.375 38.460 -0.059 0.000 1.271 42 Y HN 0.678 nan 8.280 nan 0.000 0.538 43 K N 1.601 122.098 120.400 0.163 0.000 2.501 43 K HA 0.738 5.058 4.320 0.000 0.000 0.252 43 K C -2.257 174.453 176.600 0.185 0.000 0.934 43 K CA -0.624 55.762 56.287 0.165 0.000 0.797 43 K CB 1.635 34.214 32.500 0.131 0.000 1.270 43 K HN 0.470 nan 8.250 nan 0.000 0.431 44 V N 2.616 122.680 119.914 0.251 0.000 2.638 44 V HA 0.508 4.628 4.120 0.000 0.000 0.306 44 V C -0.583 175.756 176.094 0.408 0.000 1.052 44 V CA -0.665 61.793 62.300 0.263 0.000 0.885 44 V CB 1.832 33.763 31.823 0.179 0.000 0.999 44 V HN 1.000 nan 8.190 nan 0.000 0.424 45 T N 0.348 115.091 114.554 0.316 0.000 2.906 45 T HA 0.752 5.102 4.350 0.000 0.000 0.295 45 T C -0.850 174.020 174.700 0.284 0.000 1.061 45 T CA -0.783 61.512 62.100 0.326 0.000 1.000 45 T CB 1.786 70.783 68.868 0.215 0.000 1.103 45 T HN 0.919 nan 8.240 nan 0.000 0.486 46 C N 2.555 122.025 119.300 0.282 0.000 2.891 46 C HA 0.897 5.357 4.460 0.000 0.000 0.342 46 C C -0.967 174.113 174.990 0.150 0.000 1.126 46 C CA 0.106 59.257 59.018 0.222 0.000 1.322 46 C CB 0.549 28.456 27.740 0.278 0.000 1.763 46 C HN 1.475 nan 8.230 nan 0.000 0.491 47 S N 4.053 119.832 115.700 0.133 0.000 2.537 47 S HA 0.853 5.323 4.470 0.000 0.000 0.270 47 S C -1.433 173.166 174.600 -0.002 0.000 1.142 47 S CA -0.587 57.662 58.200 0.081 0.000 0.870 47 S CB 1.288 64.535 63.200 0.079 0.000 1.112 47 S HN 1.287 nan 8.310 nan 0.000 0.466 48 V N 1.895 121.745 119.914 -0.108 0.000 2.604 48 V HA 0.848 4.968 4.120 0.000 0.000 0.305 48 V C -0.145 175.831 176.094 -0.197 0.000 1.043 48 V CA -0.896 61.209 62.300 -0.324 0.000 0.888 48 V CB 1.404 32.883 31.823 -0.573 0.000 0.995 48 V HN 1.181 nan 8.190 nan 0.000 0.429 49 R N 2.457 122.850 120.500 -0.179 0.000 2.725 49 R HA 0.655 4.995 4.340 0.000 0.000 0.277 49 R C -0.984 175.251 176.300 -0.109 0.000 0.987 49 R CA -0.904 55.130 56.100 -0.110 0.000 0.901 49 R CB 2.134 32.397 30.300 -0.062 0.000 1.207 49 R HN 0.612 nan 8.270 nan 0.000 0.463 50 Q N 1.858 121.607 119.800 -0.086 0.000 2.452 50 Q HA 0.098 4.438 4.340 0.000 0.000 0.230 50 Q C 0.420 176.390 176.000 -0.050 0.000 1.180 50 Q CA 0.014 55.773 55.803 -0.074 0.000 0.914 50 Q CB 0.968 29.665 28.738 -0.069 0.000 1.408 50 Q HN 0.855 nan 8.270 nan 0.000 0.520 51 S N 1.584 117.259 115.700 -0.042 0.000 2.348 51 S HA -0.107 4.363 4.470 0.000 0.000 0.221 51 S C 1.098 175.688 174.600 -0.015 0.000 1.033 51 S CA 0.877 59.063 58.200 -0.023 0.000 1.010 51 S CB -0.199 62.995 63.200 -0.011 0.000 0.891 51 S HN 0.563 nan 8.310 nan 0.000 0.442 52 S N -0.078 115.613 115.700 -0.014 0.000 2.776 52 S HA 0.778 5.248 4.470 0.000 0.000 0.306 52 S C 1.117 175.706 174.600 -0.018 0.000 1.114 52 S CA -0.238 57.958 58.200 -0.007 0.000 0.973 52 S CB 1.081 64.285 63.200 0.007 0.000 1.250 52 S HN 0.571 nan 8.310 nan 0.000 0.549 53 A N -0.105 122.709 122.820 -0.010 0.000 2.014 53 A HA 0.138 4.458 4.320 0.000 0.000 0.218 53 A C 1.805 179.364 177.584 -0.043 0.000 1.163 53 A CA 0.907 52.932 52.037 -0.020 0.000 0.652 53 A CB -0.588 18.411 19.000 -0.002 0.000 0.808 53 A HN 0.819 nan 8.150 nan 0.000 0.449 54 Q N -0.667 119.118 119.800 -0.026 0.000 2.179 54 Q HA 0.211 4.551 4.340 0.000 0.000 0.213 54 Q C -0.950 175.011 176.000 -0.066 0.000 0.833 54 Q CA -0.191 55.575 55.803 -0.062 0.000 0.990 54 Q CB 0.383 29.162 28.738 0.068 0.000 1.132 54 Q HN 0.713 nan 8.270 nan 0.000 0.493 55 N N 0.165 118.839 118.700 -0.044 0.000 2.357 55 N HA 0.524 5.264 4.740 0.000 0.000 0.284 55 N C -1.250 174.234 175.510 -0.042 0.000 1.236 55 N CA -0.789 52.245 53.050 -0.026 0.000 0.774 55 N CB 1.796 40.286 38.487 0.006 0.000 1.534 55 N HN -0.126 nan 8.380 nan 0.000 0.478 56 R N 0.687 121.169 120.500 -0.030 0.000 2.744 56 R HA 0.480 4.820 4.340 0.000 0.000 0.279 56 R C -1.184 175.101 176.300 -0.026 0.000 0.977 56 R CA -0.880 55.182 56.100 -0.064 0.000 0.906 56 R CB 2.344 32.592 30.300 -0.087 0.000 1.197 56 R HN 0.367 nan 8.270 nan 0.000 0.463 57 K N 2.642 122.998 120.400 -0.074 0.000 2.507 57 K HA 0.305 4.625 4.320 0.000 0.000 0.251 57 K C -1.565 175.007 176.600 -0.047 0.000 0.943 57 K CA -0.588 55.701 56.287 0.003 0.000 0.794 57 K CB 1.200 33.706 32.500 0.011 0.000 1.188 57 K HN 0.466 nan 8.250 nan 0.000 0.428 58 Y N 0.927 121.234 120.300 0.012 0.000 2.323 58 Y HA 0.270 4.820 4.550 0.000 0.000 0.331 58 Y C 0.099 176.013 175.900 0.023 0.000 1.092 58 Y CA -0.204 57.906 58.100 0.017 0.000 1.150 58 Y CB 2.149 40.615 38.460 0.009 0.000 1.200 58 Y HN 0.380 nan 8.280 nan 0.000 0.472 59 S N 4.623 120.427 115.700 0.173 0.000 2.640 59 S HA 0.597 5.067 4.470 0.000 0.000 0.320 59 S C -0.721 173.959 174.600 0.134 0.000 1.097 59 S CA -0.560 57.715 58.200 0.124 0.000 1.092 59 S CB 0.180 63.431 63.200 0.086 0.000 0.988 59 S HN 0.442 nan 8.310 nan 0.000 0.470 60 I N 3.360 123.999 120.570 0.116 0.000 2.474 60 I HA 0.492 4.662 4.170 0.000 0.000 0.294 60 I C -0.278 175.900 176.117 0.101 0.000 1.005 60 I CA -0.506 60.857 61.300 0.106 0.000 1.113 60 I CB 1.711 39.749 38.000 0.063 0.000 1.289 60 I HN 0.312 nan 8.210 nan 0.000 0.436 61 K N 5.137 125.610 120.400 0.122 0.000 2.468 61 K HA 0.776 5.096 4.320 0.000 0.000 0.252 61 K C -1.602 175.083 176.600 0.142 0.000 0.932 61 K CA -0.810 55.558 56.287 0.134 0.000 0.794 61 K CB 3.139 35.730 32.500 0.151 0.000 1.241 61 K HN 0.219 nan 8.250 nan 0.000 0.428 62 V N 1.916 121.911 119.914 0.135 0.000 2.656 62 V HA 0.336 4.456 4.120 0.000 0.000 0.307 62 V C -0.827 175.319 176.094 0.088 0.000 1.051 62 V CA -0.852 61.518 62.300 0.117 0.000 0.893 62 V CB 1.973 33.855 31.823 0.099 0.000 0.999 62 V HN 0.738 nan 8.190 nan 0.000 0.426 63 E N 2.717 122.939 120.200 0.036 0.000 2.191 63 E HA 0.553 4.903 4.350 0.000 0.000 0.263 63 E C -1.476 175.010 176.600 -0.190 0.000 0.881 63 E CA -0.562 55.753 56.400 -0.142 0.000 0.757 63 E CB 2.582 32.209 29.700 -0.123 0.000 1.147 63 E HN 0.425 nan 8.360 nan 0.000 0.414 64 V N 5.733 125.491 119.914 -0.260 0.000 2.328 64 V HA 0.331 4.451 4.120 0.000 0.000 0.278 64 V C -2.058 173.773 176.094 -0.440 0.000 1.021 64 V CA -1.654 60.432 62.300 -0.357 0.000 0.838 64 V CB 1.138 32.904 31.823 -0.095 0.000 0.999 64 V HN 0.554 nan 8.190 nan 0.000 0.447 65 P HA 0.402 nan 4.420 nan 0.000 0.287 65 P C -1.257 175.671 177.300 -0.620 0.000 1.270 65 P CA -0.980 61.801 63.100 -0.533 0.000 0.844 65 P CB 1.975 33.398 31.700 -0.462 0.000 1.068 66 K N 2.780 122.693 120.400 -0.813 0.000 2.347 66 K HA 0.288 4.608 4.320 0.000 0.000 0.262 66 K C -0.365 175.881 176.600 -0.591 0.000 1.052 66 K CA -0.826 54.880 56.287 -0.969 0.000 0.946 66 K CB -0.565 30.693 32.500 -2.070 0.000 1.220 66 K HN 0.326 nan 8.250 nan 0.000 0.450 67 V N 1.698 121.390 119.914 -0.371 0.000 2.811 67 V HA 0.810 4.930 4.120 0.000 0.000 0.302 67 V C 0.090 176.071 176.094 -0.187 0.000 1.063 67 V CA -0.090 62.069 62.300 -0.236 0.000 1.088 67 V CB 0.637 32.369 31.823 -0.151 0.000 0.982 67 V HN 0.799 nan 8.190 nan 0.000 0.485 68 A N 3.226 125.963 122.820 -0.137 0.000 2.588 68 A HA 0.852 5.172 4.320 0.000 0.000 0.290 68 A C -0.317 177.229 177.584 -0.063 0.000 1.136 68 A CA -0.572 51.408 52.037 -0.094 0.000 0.681 68 A CB 1.708 20.653 19.000 -0.091 0.000 1.282 68 A HN 0.965 nan 8.150 nan 0.000 0.421 69 T N 1.518 116.046 114.554 -0.043 0.000 2.815 69 T HA 0.550 4.900 4.350 0.000 0.000 0.289 69 T C -0.547 174.141 174.700 -0.021 0.000 1.000 69 T CA -0.193 61.890 62.100 -0.029 0.000 0.958 69 T CB 1.044 69.898 68.868 -0.024 0.000 0.944 69 T HN 0.685 nan 8.240 nan 0.000 0.442 70 Q N 2.313 122.103 119.800 -0.017 0.000 2.312 70 Q HA 0.486 4.826 4.340 0.000 0.000 0.263 70 Q C -0.977 175.020 176.000 -0.005 0.000 0.995 70 Q CA -0.618 55.179 55.803 -0.009 0.000 0.853 70 Q CB 1.273 30.007 28.738 -0.007 0.000 1.300 70 Q HN 0.458 nan 8.270 nan 0.000 0.448 71 T N 3.421 117.973 114.554 -0.002 0.000 2.723 71 T HA 0.350 4.700 4.350 0.000 0.000 0.297 71 T C -0.776 173.925 174.700 0.001 0.000 0.925 71 T CA -0.312 61.788 62.100 -0.001 0.000 1.030 71 T CB 0.410 69.278 68.868 0.000 0.000 0.905 71 T HN 0.376 nan 8.240 nan 0.000 0.502 72 V N 2.855 122.770 119.914 0.001 0.000 2.409 72 V HA 0.626 4.746 4.120 0.000 0.000 0.291 72 V C 1.129 177.224 176.094 0.003 0.000 1.020 72 V CA -0.615 61.687 62.300 0.003 0.000 0.848 72 V CB 1.189 33.014 31.823 0.003 0.000 0.990 72 V HN 1.078 nan 8.190 nan 0.000 0.430 73 G N 3.540 112.342 108.800 0.003 0.000 2.283 73 G HA2 0.020 3.980 3.960 0.000 0.000 0.280 73 G HA3 0.020 3.980 3.960 0.000 0.000 0.280 73 G C 1.160 176.061 174.900 0.002 0.000 1.029 73 G CA 0.732 45.834 45.100 0.003 0.000 0.840 73 G HN 2.364 nan 8.290 nan 0.000 0.505 74 G N -3.387 105.414 108.800 0.002 0.000 2.159 74 G HA2 0.005 3.965 3.960 0.000 0.000 0.256 74 G HA3 0.005 3.965 3.960 0.000 0.000 0.256 74 G C 0.292 175.192 174.900 0.000 0.000 0.977 74 G CA 0.614 45.715 45.100 0.001 0.000 0.652 74 G HN 1.680 nan 8.290 nan 0.000 0.531 75 V N 0.496 120.410 119.914 -0.000 0.000 2.604 75 V HA 0.506 4.626 4.120 0.000 0.000 0.305 75 V C 0.122 176.215 176.094 -0.002 0.000 1.043 75 V CA -0.993 61.306 62.300 -0.001 0.000 0.888 75 V CB 1.913 33.735 31.823 -0.001 0.000 0.995 75 V HN 0.346 nan 8.190 nan 0.000 0.429 76 E N 4.457 124.654 120.200 -0.003 0.000 2.200 76 E HA 0.585 4.935 4.350 0.000 0.000 0.283 76 E C -1.225 175.371 176.600 -0.007 0.000 1.015 76 E CA -0.311 56.085 56.400 -0.006 0.000 0.819 76 E CB 1.513 31.209 29.700 -0.007 0.000 1.081 76 E HN 0.438 nan 8.360 nan 0.000 0.397 77 L N 4.644 125.862 121.223 -0.008 0.000 2.362 77 L HA 0.472 4.812 4.340 0.000 0.000 0.271 77 L C -2.277 174.584 176.870 -0.015 0.000 1.002 77 L CA -2.518 52.316 54.840 -0.010 0.000 0.818 77 L CB 2.019 44.074 42.059 -0.007 0.000 1.298 77 L HN 0.348 nan 8.230 nan 0.000 0.420 78 P HA 0.211 nan 4.420 nan 0.000 0.276 78 P C -0.869 176.413 177.300 -0.030 0.000 1.243 78 P CA -0.032 63.052 63.100 -0.026 0.000 0.768 78 P CB 2.193 33.880 31.700 -0.022 0.000 0.856 79 V N 2.460 122.348 119.914 -0.044 0.000 3.202 79 V HA 0.734 4.854 4.120 0.000 0.000 0.306 79 V C -1.060 174.983 176.094 -0.084 0.000 1.283 79 V CA -1.010 61.261 62.300 -0.048 0.000 1.065 79 V CB 2.502 34.305 31.823 -0.033 0.000 1.079 79 V HN 0.656 nan 8.190 nan 0.000 0.448 80 A N 0.808 123.573 122.820 -0.092 0.000 2.304 80 A HA 0.783 5.103 4.320 0.000 0.000 0.314 80 A C 0.737 178.238 177.584 -0.138 0.000 1.187 80 A CA 0.240 52.182 52.037 -0.160 0.000 0.810 80 A CB 1.400 20.304 19.000 -0.160 0.000 1.183 80 A HN 1.553 nan 8.150 nan 0.000 0.487 81 A N 3.076 125.762 122.820 -0.223 0.000 1.940 81 A HA 0.222 4.542 4.320 0.000 0.000 0.219 81 A C 0.811 178.411 177.584 0.028 0.000 1.176 81 A CA 1.652 53.609 52.037 -0.134 0.000 0.631 81 A CB -0.350 18.518 19.000 -0.218 0.000 0.814 81 A HN 1.478 nan 8.150 nan 0.000 0.446 82 W N -3.797 117.479 121.300 -0.039 0.000 2.982 82 W HA 0.703 5.363 4.660 0.000 0.000 0.344 82 W C -1.231 175.231 176.519 -0.095 0.000 1.215 82 W CA -1.176 56.148 57.345 -0.035 0.000 1.182 82 W CB 0.390 29.839 29.460 -0.017 0.000 1.437 82 W HN -0.107 nan 8.180 nan 0.000 0.570 83 R N 1.115 121.805 120.500 0.315 0.000 2.744 83 R HA 0.536 4.876 4.340 0.000 0.000 0.279 83 R C -0.784 175.490 176.300 -0.042 0.000 0.977 83 R CA -0.707 55.378 56.100 -0.025 0.000 0.906 83 R CB 2.630 32.719 30.300 -0.351 0.000 1.197 83 R HN 0.439 nan 8.270 nan 0.000 0.463 84 S N 1.616 117.237 115.700 -0.132 0.000 2.509 84 S HA 0.541 5.011 4.470 0.000 0.000 0.297 84 S C -1.423 172.976 174.600 -0.335 0.000 1.118 84 S CA -0.462 57.695 58.200 -0.072 0.000 1.074 84 S CB 0.558 63.817 63.200 0.099 0.000 1.038 84 S HN 0.436 nan 8.310 nan 0.000 0.498 85 Y N 3.353 123.696 120.300 0.071 0.000 2.331 85 Y HA 0.541 5.092 4.550 0.000 0.000 0.334 85 Y C -0.230 175.700 175.900 0.051 0.000 0.960 85 Y CA -0.924 57.211 58.100 0.059 0.000 1.130 85 Y CB 1.472 39.962 38.460 0.050 0.000 1.164 85 Y HN 0.585 nan 8.280 nan 0.000 0.458 86 L N 4.340 125.671 121.223 0.180 0.000 2.307 86 L HA 0.558 4.898 4.340 0.000 0.000 0.282 86 L C -0.844 176.107 176.870 0.135 0.000 1.051 86 L CA -0.237 54.678 54.840 0.126 0.000 0.804 86 L CB 0.999 43.112 42.059 0.090 0.000 1.197 86 L HN 0.672 nan 8.230 nan 0.000 0.431 87 N N 6.035 124.796 118.700 0.102 0.000 2.594 87 N HA 0.404 5.144 4.740 0.000 0.000 0.280 87 N C -1.592 173.957 175.510 0.065 0.000 1.156 87 N CA -0.300 52.803 53.050 0.089 0.000 0.831 87 N CB 1.385 39.920 38.487 0.080 0.000 1.379 87 N HN 0.769 nan 8.380 nan 0.000 0.536 88 M N 0.332 119.970 119.600 0.063 0.000 2.465 88 M HA 0.623 5.103 4.480 0.000 0.000 0.316 88 M C -0.993 175.343 176.300 0.060 0.000 1.121 88 M CA -0.612 54.718 55.300 0.051 0.000 0.934 88 M CB 2.674 35.295 32.600 0.035 0.000 1.692 88 M HN -0.032 nan 8.290 nan 0.000 0.444 89 E N 2.775 123.008 120.200 0.055 0.000 2.218 89 E HA 0.551 4.901 4.350 0.000 0.000 0.263 89 E C -1.897 174.743 176.600 0.067 0.000 0.879 89 E CA -0.893 55.548 56.400 0.068 0.000 0.762 89 E CB 3.120 32.853 29.700 0.056 0.000 1.166 89 E HN 0.640 nan 8.360 nan 0.000 0.415 90 L N 2.470 123.752 121.223 0.099 0.000 2.319 90 L HA 0.383 4.723 4.340 0.000 0.000 0.281 90 L C -0.892 176.058 176.870 0.133 0.000 1.005 90 L CA -0.091 54.804 54.840 0.093 0.000 0.828 90 L CB 1.782 43.874 42.059 0.055 0.000 1.227 90 L HN 0.342 nan 8.230 nan 0.000 0.415 91 T N 6.815 121.423 114.554 0.089 0.000 2.756 91 T HA 0.600 4.950 4.350 0.000 0.000 0.290 91 T C -0.079 174.670 174.700 0.082 0.000 0.985 91 T CA -0.031 62.119 62.100 0.083 0.000 0.955 91 T CB 0.310 69.212 68.868 0.056 0.000 0.930 91 T HN 0.405 nan 8.240 nan 0.000 0.451 92 I N 6.235 126.863 120.570 0.097 0.000 2.406 92 I HA 0.364 4.534 4.170 0.000 0.000 0.290 92 I C -2.090 174.062 176.117 0.059 0.000 0.999 92 I CA -2.834 58.517 61.300 0.086 0.000 1.124 92 I CB 2.335 40.407 38.000 0.119 0.000 1.289 92 I HN 0.320 nan 8.210 nan 0.000 0.441 93 P HA 0.101 nan 4.420 nan 0.000 0.272 93 P C 0.902 178.176 177.300 -0.043 0.000 1.223 93 P CA -0.131 63.010 63.100 0.067 0.000 0.784 93 P CB 0.979 32.801 31.700 0.204 0.000 0.923 94 I N -2.602 117.807 120.570 -0.269 0.000 2.916 94 I HA -0.126 4.044 4.170 0.000 0.000 0.267 94 I C 1.032 176.892 176.117 -0.428 0.000 1.263 94 I CA 1.223 62.285 61.300 -0.396 0.000 1.471 94 I CB -0.944 36.744 38.000 -0.520 0.000 1.089 94 I HN -0.014 nan 8.210 nan 0.000 0.468 95 F N 2.361 122.321 119.950 0.017 0.000 2.811 95 F HA 0.392 4.919 4.527 0.000 0.000 0.301 95 F C 1.765 177.574 175.800 0.015 0.000 1.151 95 F CA -0.174 57.834 58.000 0.014 0.000 1.412 95 F CB -0.578 38.429 39.000 0.011 0.000 1.113 95 F HN 0.011 nan 8.300 nan 0.000 0.579 96 A N 0.691 123.586 122.820 0.125 0.000 2.451 96 A HA 0.355 4.675 4.320 0.000 0.000 0.266 96 A C 0.712 178.332 177.584 0.059 0.000 1.119 96 A CA -0.073 52.018 52.037 0.089 0.000 0.786 96 A CB -0.262 18.779 19.000 0.069 0.000 1.061 96 A HN 0.144 nan 8.150 nan 0.000 0.503 97 T N 2.050 116.638 114.554 0.057 0.000 2.766 97 T HA 0.048 4.398 4.350 0.000 0.000 0.295 97 T C 1.560 176.278 174.700 0.029 0.000 1.024 97 T CA -0.165 61.960 62.100 0.041 0.000 1.018 97 T CB 0.291 69.183 68.868 0.040 0.000 1.002 97 T HN 0.722 nan 8.240 nan 0.000 0.532 98 N N 1.001 119.715 118.700 0.023 0.000 2.166 98 N HA -0.106 4.634 4.740 0.000 0.000 0.186 98 N C 2.245 177.761 175.510 0.009 0.000 1.019 98 N CA 1.448 54.507 53.050 0.016 0.000 0.856 98 N CB -0.512 37.983 38.487 0.013 0.000 0.993 98 N HN 0.640 nan 8.380 nan 0.000 0.426 99 S N 0.255 115.962 115.700 0.011 0.000 2.399 99 S HA -0.080 4.390 4.470 0.000 0.000 0.231 99 S C 1.407 176.011 174.600 0.007 0.000 1.022 99 S CA 0.933 59.137 58.200 0.007 0.000 0.983 99 S CB -0.198 63.007 63.200 0.008 0.000 0.803 99 S HN 0.133 nan 8.310 nan 0.000 0.480 100 D N 1.377 121.786 120.400 0.015 0.000 2.097 100 D HA -0.027 4.613 4.640 0.000 0.000 0.195 100 D C 2.101 178.406 176.300 0.008 0.000 0.989 100 D CA 1.179 55.189 54.000 0.017 0.000 0.827 100 D CB -0.722 40.098 40.800 0.033 0.000 0.966 100 D HN 0.443 nan 8.370 nan 0.000 0.456 101 C N 1.040 120.345 119.300 0.007 0.000 2.425 101 C HA -0.088 4.372 4.460 0.000 0.000 0.277 101 C C 2.513 177.486 174.990 -0.028 0.000 1.280 101 C CA 0.410 59.422 59.018 -0.010 0.000 1.744 101 C CB -0.830 26.908 27.740 -0.004 0.000 1.989 101 C HN 0.415 nan 8.230 nan 0.000 0.491 102 E N 0.237 120.425 120.200 -0.021 0.000 2.153 102 E HA -0.188 4.162 4.350 0.000 0.000 0.194 102 E C 1.924 178.508 176.600 -0.028 0.000 0.988 102 E CA 0.769 57.152 56.400 -0.028 0.000 0.811 102 E CB -0.177 29.512 29.700 -0.019 0.000 0.746 102 E HN 0.445 nan 8.360 nan 0.000 0.466 103 L N 0.714 121.926 121.223 -0.019 0.000 2.093 103 L HA -0.139 4.201 4.340 0.000 0.000 0.208 103 L C 2.019 178.875 176.870 -0.023 0.000 1.085 103 L CA 1.392 56.222 54.840 -0.017 0.000 0.755 103 L CB -0.184 41.871 42.059 -0.008 0.000 0.904 103 L HN 0.142 nan 8.230 nan 0.000 0.435 104 I N -2.148 118.405 120.570 -0.028 0.000 2.252 104 I HA -0.263 3.907 4.170 0.000 0.000 0.245 104 I C 2.305 178.389 176.117 -0.054 0.000 1.102 104 I CA 0.819 62.097 61.300 -0.037 0.000 1.385 104 I CB -0.419 37.555 38.000 -0.043 0.000 1.064 104 I HN -0.007 nan 8.210 nan 0.000 0.414 105 V N 1.059 120.933 119.914 -0.067 0.000 2.343 105 V HA -0.290 3.830 4.120 0.000 0.000 0.247 105 V C 2.441 178.498 176.094 -0.060 0.000 1.051 105 V CA 1.872 64.125 62.300 -0.079 0.000 1.036 105 V CB -0.682 31.088 31.823 -0.089 0.000 0.654 105 V HN 0.387 nan 8.190 nan 0.000 0.451 106 K N 0.044 120.416 120.400 -0.046 0.000 2.097 106 K HA -0.103 4.217 4.320 0.000 0.000 0.206 106 K C 2.272 178.853 176.600 -0.032 0.000 1.049 106 K CA 1.369 57.634 56.287 -0.037 0.000 0.933 106 K CB -0.356 32.127 32.500 -0.028 0.000 0.717 106 K HN 0.489 nan 8.250 nan 0.000 0.442 107 A N 1.232 124.034 122.820 -0.031 0.000 1.930 107 A HA -0.130 4.190 4.320 0.000 0.000 0.217 107 A C 2.092 179.659 177.584 -0.028 0.000 1.175 107 A CA 1.314 53.336 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 0.169 nan 8.150 nan 0.000 0.443 108 M N -0.124 119.453 119.600 -0.037 0.000 2.229 108 M HA -0.198 4.282 4.480 0.000 0.000 0.264 108 M C 2.375 178.653 176.300 -0.038 0.000 1.063 108 M CA 1.692 56.968 55.300 -0.039 0.000 1.114 108 M CB -0.426 32.142 32.600 -0.054 0.000 1.387 108 M HN 0.654 nan 8.290 nan 0.000 0.420 109 Q N -0.353 119.422 119.800 -0.042 0.000 2.245 109 Q HA 0.033 4.373 4.340 0.000 0.000 0.201 109 Q C 2.039 178.023 176.000 -0.028 0.000 0.955 109 Q CA 1.350 57.131 55.803 -0.038 0.000 0.870 109 Q CB -0.594 28.118 28.738 -0.044 0.000 0.945 109 Q HN 0.528 nan 8.270 nan 0.000 0.461 110 G N 1.960 110.744 108.800 -0.026 0.000 2.403 110 G HA2 -0.211 3.749 3.960 0.000 0.000 0.216 110 G HA3 -0.211 3.749 3.960 0.000 0.000 0.216 110 G C 1.437 176.327 174.900 -0.018 0.000 1.154 110 G CA 0.611 45.699 45.100 -0.021 0.000 0.784 110 G HN 0.267 nan 8.290 nan 0.000 0.538 111 L N 0.278 121.490 121.223 -0.018 0.000 2.013 111 L HA 0.005 4.345 4.340 0.000 0.000 0.212 111 L C 2.322 179.184 176.870 -0.013 0.000 1.073 111 L CA 1.653 56.484 54.840 -0.015 0.000 0.753 111 L CB -0.192 41.859 42.059 -0.014 0.000 0.890 111 L HN 0.198 nan 8.230 nan 0.000 0.432 112 L N -0.885 120.330 121.223 -0.014 0.000 2.592 112 L HA 0.084 4.424 4.340 0.000 0.000 0.227 112 L C 1.017 177.881 176.870 -0.010 0.000 1.127 112 L CA -0.205 54.630 54.840 -0.010 0.000 0.884 112 L CB -0.464 41.589 42.059 -0.010 0.000 1.065 112 L HN 0.118 nan 8.230 nan 0.000 0.457 113 K N 1.308 121.700 120.400 -0.013 0.000 2.485 113 K HA -0.042 4.278 4.320 0.000 0.000 0.277 113 K C -0.254 176.340 176.600 -0.010 0.000 0.990 113 K CA -0.308 55.972 56.287 -0.012 0.000 0.994 113 K CB 0.503 32.995 32.500 -0.014 0.000 0.906 113 K HN -0.077 nan 8.250 nan 0.000 0.488 114 D N 1.824 122.219 120.400 -0.008 0.000 2.525 114 D HA 0.036 4.676 4.640 0.000 0.000 0.235 114 D C 1.110 177.404 176.300 -0.009 0.000 1.137 114 D CA 1.752 55.749 54.000 -0.006 0.000 0.868 114 D CB 0.782 41.579 40.800 -0.005 0.000 1.180 114 D HN 0.809 nan 8.370 nan 0.000 0.465 115 G N 2.582 111.377 108.800 -0.009 0.000 2.268 115 G HA2 -0.282 3.678 3.960 0.000 0.000 0.240 115 G HA3 -0.282 3.678 3.960 0.000 0.000 0.240 115 G C 0.600 175.489 174.900 -0.018 0.000 1.010 115 G CA -0.167 44.925 45.100 -0.013 0.000 0.618 115 G HN 0.528 nan 8.290 nan 0.000 0.516 116 N N 1.641 120.331 118.700 -0.017 0.000 2.467 116 N HA 0.414 5.154 4.740 0.000 0.000 0.262 116 N C -0.991 174.504 175.510 -0.025 0.000 1.234 116 N CA -1.191 51.847 53.050 -0.021 0.000 0.952 116 N CB 0.743 39.219 38.487 -0.018 0.000 1.158 116 N HN 0.035 nan 8.380 nan 0.000 0.463 117 P HA -0.156 nan 4.420 nan 0.000 0.216 117 P C 1.320 178.603 177.300 -0.028 0.000 1.167 117 P CA 1.361 64.436 63.100 -0.041 0.000 0.914 117 P CB 0.211 31.884 31.700 -0.045 0.000 0.793 118 I N -0.038 120.521 120.570 -0.017 0.000 2.099 118 I HA -0.172 3.998 4.170 0.000 0.000 0.239 118 I C -0.413 175.704 176.117 -0.001 0.000 1.066 118 I CA 1.995 63.291 61.300 -0.006 0.000 1.324 118 I CB -2.084 35.914 38.000 -0.003 0.000 1.037 118 I HN 0.083 nan 8.210 nan 0.000 0.401 119 P HA -0.109 nan 4.420 nan 0.000 0.219 119 P C 1.545 178.848 177.300 0.005 0.000 1.146 119 P CA 1.493 64.595 63.100 0.004 0.000 0.808 119 P CB -0.015 31.686 31.700 0.001 0.000 0.779 120 S N 0.205 115.904 115.700 -0.002 0.000 2.387 120 S HA -0.013 4.457 4.470 0.000 0.000 0.226 120 S C 2.235 176.839 174.600 0.007 0.000 1.026 120 S CA 1.168 59.367 58.200 -0.003 0.000 0.972 120 S CB -0.821 62.367 63.200 -0.019 0.000 0.814 120 S HN 0.197 nan 8.310 nan 0.000 0.477 121 A N 1.809 124.633 122.820 0.007 0.000 1.855 121 A HA -0.014 4.306 4.320 0.000 0.000 0.215 121 A C 2.064 179.667 177.584 0.033 0.000 1.191 121 A CA 1.136 53.190 52.037 0.028 0.000 0.613 121 A CB -0.785 18.231 19.000 0.027 0.000 0.829 121 A HN 0.448 nan 8.150 nan 0.000 0.442 122 I N -0.049 120.535 120.570 0.024 0.000 2.163 122 I HA -0.319 3.851 4.170 0.000 0.000 0.243 122 I C 2.843 178.975 176.117 0.026 0.000 1.085 122 I CA 1.319 62.633 61.300 0.024 0.000 1.347 122 I CB -0.357 37.657 38.000 0.023 0.000 1.044 122 I HN 0.356 nan 8.210 nan 0.000 0.408 123 A N 0.238 123.074 122.820 0.026 0.000 2.172 123 A HA 0.117 4.437 4.320 0.000 0.000 0.216 123 A C 2.087 179.688 177.584 0.029 0.000 1.154 123 A CA 1.485 53.539 52.037 0.028 0.000 0.701 123 A CB -0.458 18.557 19.000 0.025 0.000 0.789 123 A HN 0.463 nan 8.150 nan 0.000 0.465 124 A N -1.199 121.641 122.820 0.032 0.000 2.470 124 A HA 0.327 4.647 4.320 0.000 0.000 0.251 124 A C 0.615 178.220 177.584 0.035 0.000 1.245 124 A CA 0.042 52.101 52.037 0.037 0.000 0.932 124 A CB -0.238 18.790 19.000 0.048 0.000 1.037 124 A HN 0.387 nan 8.150 nan 0.000 0.522 125 N N 0.295 119.011 118.700 0.027 0.000 2.727 125 N HA -0.147 4.593 4.740 0.000 0.000 0.249 125 N C -0.144 175.382 175.510 0.027 0.000 1.048 125 N CA 1.240 54.299 53.050 0.016 0.000 0.714 125 N CB -1.092 37.397 38.487 0.003 0.000 0.959 125 N HN 0.581 nan 8.380 nan 0.000 0.544 126 S N -1.696 114.035 115.700 0.051 0.000 2.634 126 S HA 0.818 5.288 4.470 0.000 0.000 0.296 126 S C 0.479 175.138 174.600 0.098 0.000 1.104 126 S CA 0.086 58.339 58.200 0.089 0.000 0.920 126 S CB 2.076 65.370 63.200 0.157 0.000 1.111 126 S HN 0.336 nan 8.310 nan 0.000 0.493 127 G N 0.988 109.869 108.800 0.135 0.000 2.568 127 G HA2 0.612 4.572 3.960 0.000 0.000 0.293 127 G HA3 0.612 4.572 3.960 0.000 0.000 0.293 127 G C -1.031 173.992 174.900 0.205 0.000 1.347 127 G CA -0.678 44.500 45.100 0.129 0.000 1.039 127 G HN 0.628 nan 8.290 nan 0.000 0.523 128 I N 0.351 121.005 120.570 0.140 0.000 2.396 128 I HA 0.497 4.667 4.170 0.000 0.000 0.292 128 I C -0.288 175.930 176.117 0.168 0.000 0.999 128 I CA -0.061 61.284 61.300 0.074 0.000 1.310 128 I CB 1.054 39.061 38.000 0.012 0.000 1.404 128 I HN 0.568 nan 8.210 nan 0.000 0.496 129 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