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 2c51_1_B 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 0.000 177.613 177.584 0.048 0.000 1.274 1 A CA 0.000 52.059 52.037 0.036 0.000 0.836 1 A CB 0.000 19.018 19.000 0.031 0.000 0.831 2 S N 1.099 116.829 115.700 0.051 0.000 2.737 2 S HA 0.067 4.537 4.470 -0.000 0.000 0.315 2 S C 1.171 175.823 174.600 0.087 0.000 1.236 2 S CA 0.942 59.182 58.200 0.067 0.000 1.093 2 S CB -0.267 62.967 63.200 0.056 0.000 0.832 2 S HN 0.934 nan 8.310 nan 0.000 0.507 3 N N 4.424 123.194 118.700 0.117 0.000 2.205 3 N HA 0.085 4.825 4.740 -0.000 0.000 0.201 3 N C -0.216 175.470 175.510 0.292 0.000 1.128 3 N CA -0.249 52.891 53.050 0.151 0.000 0.867 3 N CB 0.005 38.561 38.487 0.114 0.000 0.996 3 N HN 0.480 nan 8.380 nan 0.000 0.503 4 F N 3.293 123.269 119.950 0.043 0.000 2.661 4 F HA 0.350 4.877 4.527 -0.000 0.000 0.356 4 F C 0.124 175.974 175.800 0.084 0.000 1.244 4 F CA -1.171 56.840 58.000 0.018 0.000 1.290 4 F CB -1.114 37.704 39.000 -0.303 0.000 1.677 4 F HN 0.057 nan 8.300 nan 0.000 0.649 5 T N 0.833 115.596 114.554 0.350 0.000 2.926 5 T HA 0.485 4.835 4.350 -0.000 0.000 0.289 5 T C -0.389 174.582 174.700 0.452 0.000 1.054 5 T CA -1.032 61.194 62.100 0.210 0.000 1.015 5 T CB 1.784 70.743 68.868 0.153 0.000 1.167 5 T HN 0.499 nan 8.240 nan 0.000 0.526 6 Q N 0.769 120.731 119.800 0.271 0.000 2.417 6 Q HA 0.586 4.926 4.340 -0.000 0.000 0.241 6 Q C -0.846 175.334 176.000 0.300 0.000 1.008 6 Q CA -0.802 55.170 55.803 0.283 0.000 0.901 6 Q CB 0.394 29.184 28.738 0.087 0.000 1.259 6 Q HN 0.788 nan 8.270 nan 0.000 0.489 7 F N -2.660 117.278 119.950 -0.021 0.000 2.711 7 F HA 0.613 5.140 4.527 -0.000 0.000 0.313 7 F C -1.590 174.149 175.800 -0.102 0.000 1.141 7 F CA -1.614 56.339 58.000 -0.078 0.000 0.941 7 F CB 0.911 39.830 39.000 -0.135 0.000 1.349 7 F HN 0.265 nan 8.300 nan 0.000 0.464 8 V N 3.036 122.957 119.914 0.010 0.000 2.408 8 V HA 0.125 4.245 4.120 -0.000 0.000 0.267 8 V C 0.516 176.560 176.094 -0.085 0.000 1.047 8 V CA -0.145 62.091 62.300 -0.107 0.000 0.937 8 V CB 0.787 32.587 31.823 -0.039 0.000 0.999 8 V HN 0.865 nan 8.190 nan 0.000 0.472 9 L N 6.513 127.571 121.223 -0.275 0.000 2.130 9 L HA 0.256 4.596 4.340 -0.000 0.000 0.200 9 L C 0.775 177.568 176.870 -0.128 0.000 1.075 9 L CA 1.704 56.433 54.840 -0.185 0.000 0.768 9 L CB 0.470 42.337 42.059 -0.321 0.000 0.933 9 L HN 0.433 nan 8.230 nan 0.000 0.451 10 V N 1.337 121.123 119.914 -0.214 0.000 2.334 10 V HA 0.287 4.407 4.120 -0.000 0.000 0.281 10 V C -1.105 174.921 176.094 -0.112 0.000 1.016 10 V CA -0.810 61.401 62.300 -0.148 0.000 0.832 10 V CB 1.010 32.712 31.823 -0.200 0.000 0.999 10 V HN 0.226 nan 8.190 nan 0.000 0.439 11 D N 4.094 124.457 120.400 -0.061 0.000 2.317 11 D HA 0.264 4.904 4.640 -0.000 0.000 0.234 11 D C 0.202 176.482 176.300 -0.033 0.000 1.112 11 D CA -0.203 53.770 54.000 -0.046 0.000 0.840 11 D CB 0.854 41.638 40.800 -0.028 0.000 1.078 11 D HN 0.397 nan 8.370 nan 0.000 0.486 12 N N 3.119 121.798 118.700 -0.034 0.000 2.535 12 N HA 0.259 4.999 4.740 -0.000 0.000 0.294 12 N C 0.170 175.669 175.510 -0.018 0.000 1.408 12 N CA -0.128 52.909 53.050 -0.022 0.000 0.927 12 N CB 1.034 39.509 38.487 -0.021 0.000 1.276 12 N HN 0.691 nan 8.380 nan 0.000 0.505 13 G N 0.605 109.395 108.800 -0.018 0.000 2.374 13 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.289 13 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.289 13 G C 1.195 176.085 174.900 -0.016 0.000 1.004 13 G CA 0.752 45.843 45.100 -0.014 0.000 1.292 13 G HN 0.666 nan 8.290 nan 0.000 0.502 14 G N -0.228 108.560 108.800 -0.020 0.000 2.693 14 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.240 14 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.240 14 G C 1.024 175.911 174.900 -0.022 0.000 1.102 14 G CA 1.615 46.702 45.100 -0.021 0.000 0.694 14 G HN 2.067 nan 8.290 nan 0.000 0.531 15 T N 0.738 115.282 114.554 -0.018 0.000 2.747 15 T HA 0.552 4.902 4.350 -0.000 0.000 0.301 15 T C 1.142 175.831 174.700 -0.018 0.000 0.952 15 T CA 1.384 63.474 62.100 -0.016 0.000 0.983 15 T CB 0.023 68.885 68.868 -0.011 0.000 0.930 15 T HN 2.122 nan 8.240 nan 0.000 0.494 16 G N 4.390 113.176 108.800 -0.023 0.000 2.142 16 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.225 16 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.225 16 G C -0.289 174.584 174.900 -0.044 0.000 1.015 16 G CA -0.351 44.735 45.100 -0.024 0.000 0.716 16 G HN 0.693 nan 8.290 nan 0.000 0.508 17 D N -0.391 119.975 120.400 -0.057 0.000 2.372 17 D HA 0.442 5.082 4.640 -0.000 0.000 0.243 17 D C 0.599 176.820 176.300 -0.132 0.000 1.121 17 D CA 0.022 53.970 54.000 -0.087 0.000 0.898 17 D CB 1.705 42.460 40.800 -0.075 0.000 1.202 17 D HN 0.133 nan 8.370 nan 0.000 0.428 18 V N 2.436 122.223 119.914 -0.212 0.000 2.328 18 V HA 0.255 4.375 4.120 -0.000 0.000 0.278 18 V C 0.466 176.367 176.094 -0.322 0.000 1.021 18 V CA -0.414 61.689 62.300 -0.328 0.000 0.838 18 V CB 1.393 32.818 31.823 -0.663 0.000 0.999 18 V HN 0.467 nan 8.190 nan 0.000 0.447 19 T N 4.574 118.979 114.554 -0.249 0.000 2.867 19 T HA 0.559 4.909 4.350 -0.000 0.000 0.282 19 T C -0.482 174.056 174.700 -0.270 0.000 1.000 19 T CA -0.243 61.707 62.100 -0.250 0.000 1.042 19 T CB 1.854 70.632 68.868 -0.151 0.000 0.973 19 T HN 0.360 nan 8.240 nan 0.000 0.465 20 V N 2.457 122.134 119.914 -0.394 0.000 2.540 20 V HA 0.823 4.943 4.120 -0.000 0.000 0.302 20 V C -0.426 175.589 176.094 -0.131 0.000 1.035 20 V CA -0.487 61.635 62.300 -0.298 0.000 0.873 20 V CB 1.466 32.996 31.823 -0.488 0.000 0.992 20 V HN 1.089 nan 8.190 nan 0.000 0.428 21 A N 7.189 130.051 122.820 0.070 0.000 2.384 21 A HA 0.962 5.282 4.320 -0.000 0.000 0.312 21 A C -2.928 174.718 177.584 0.104 0.000 1.113 21 A CA -2.103 50.017 52.037 0.138 0.000 0.779 21 A CB 1.828 20.833 19.000 0.008 0.000 1.307 21 A HN 0.635 nan 8.150 nan 0.000 0.436 22 P HA 0.006 nan 4.420 nan 0.000 0.260 22 P C 0.537 177.671 177.300 -0.277 0.000 1.172 22 P CA 1.017 63.738 63.100 -0.632 0.000 0.760 22 P CB 0.695 31.672 31.700 -1.205 0.000 0.773 23 S N 1.023 116.650 115.700 -0.121 0.000 2.679 23 S HA 0.244 4.714 4.470 -0.000 0.000 0.258 23 S C 0.326 174.953 174.600 0.046 0.000 1.068 23 S CA -0.191 58.000 58.200 -0.016 0.000 1.115 23 S CB 0.063 63.285 63.200 0.038 0.000 1.078 23 S HN 0.416 nan 8.310 nan 0.000 0.603 24 N N -0.167 118.602 118.700 0.114 0.000 2.935 24 N HA 0.381 5.121 4.740 -0.000 0.000 0.248 24 N C -1.971 173.712 175.510 0.290 0.000 1.276 24 N CA -0.639 52.508 53.050 0.163 0.000 0.906 24 N CB 1.156 39.714 38.487 0.117 0.000 1.564 24 N HN 0.173 nan 8.380 nan 0.000 0.500 25 F N 0.780 120.754 119.950 0.040 0.000 2.856 25 F HA 0.469 4.996 4.527 0.000 0.000 0.333 25 F C 0.152 175.929 175.800 -0.038 0.000 1.200 25 F CA -0.531 57.453 58.000 -0.027 0.000 1.128 25 F CB 0.583 39.606 39.000 0.039 0.000 1.172 25 F HN 0.599 nan 8.300 nan 0.000 0.511 26 A N 1.171 124.009 122.820 0.029 0.000 2.492 26 A HA 0.160 4.480 4.320 -0.000 0.000 0.254 26 A C 0.810 178.312 177.584 -0.136 0.000 1.091 26 A CA 0.358 52.355 52.037 -0.067 0.000 0.768 26 A CB -0.170 18.823 19.000 -0.012 0.000 1.028 26 A HN 0.661 nan 8.150 nan 0.000 0.498 27 N N 1.107 119.687 118.700 -0.200 0.000 2.776 27 N HA -0.225 4.515 4.740 -0.000 0.000 0.250 27 N C 0.977 176.333 175.510 -0.257 0.000 1.112 27 N CA 1.782 54.717 53.050 -0.192 0.000 0.733 27 N CB -1.309 37.114 38.487 -0.105 0.000 1.097 27 N HN 2.046 nan 8.380 nan 0.000 0.558 28 G N -1.573 106.930 108.800 -0.496 0.000 2.189 28 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.267 28 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.267 28 G C 0.130 174.912 174.900 -0.196 0.000 0.975 28 G CA 0.532 45.321 45.100 -0.518 0.000 0.644 28 G HN 0.460 nan 8.290 nan 0.000 0.537 29 V N 1.739 121.585 119.914 -0.112 0.000 2.389 29 V HA 0.632 4.752 4.120 -0.000 0.000 0.264 29 V C 0.974 177.120 176.094 0.088 0.000 1.049 29 V CA -0.203 62.106 62.300 0.016 0.000 0.932 29 V CB 0.769 32.604 31.823 0.020 0.000 1.011 29 V HN 0.957 nan 8.190 nan 0.000 0.475 30 A N 4.880 127.709 122.820 0.016 0.000 2.388 30 A HA 0.597 4.917 4.320 -0.000 0.000 0.257 30 A C 0.114 177.585 177.584 -0.188 0.000 1.095 30 A CA -0.269 51.542 52.037 -0.376 0.000 0.791 30 A CB 0.462 18.828 19.000 -1.057 0.000 1.029 30 A HN 0.879 nan 8.150 nan 0.000 0.489 31 E N 2.118 122.229 120.200 -0.148 0.000 2.293 31 E HA 0.484 4.834 4.350 -0.000 0.000 0.270 31 E C -1.763 174.896 176.600 0.098 0.000 0.879 31 E CA -0.579 55.886 56.400 0.109 0.000 0.756 31 E CB 1.277 31.064 29.700 0.145 0.000 1.208 31 E HN 0.736 nan 8.360 nan 0.000 0.428 32 W N 5.628 127.076 121.300 0.247 0.000 2.883 32 W HA 0.514 5.174 4.660 -0.000 0.000 0.335 32 W C -0.340 176.232 176.519 0.088 0.000 1.083 32 W CA -0.754 56.690 57.345 0.165 0.000 1.233 32 W CB 1.671 31.238 29.460 0.178 0.000 1.412 32 W HN 0.501 nan 8.180 nan 0.000 0.490 33 I N -0.245 120.474 120.570 0.249 0.000 2.969 33 I HA 0.639 4.809 4.170 -0.000 0.000 0.307 33 I C 0.195 176.371 176.117 0.098 0.000 1.149 33 I CA -0.857 60.541 61.300 0.164 0.000 1.008 33 I CB 1.927 40.002 38.000 0.125 0.000 1.232 33 I HN 0.207 nan 8.210 nan 0.000 0.435 34 S N 1.705 117.466 115.700 0.101 0.000 2.681 34 S HA 0.309 4.779 4.470 -0.000 0.000 0.270 34 S C 0.363 174.993 174.600 0.051 0.000 1.209 34 S CA -0.582 57.653 58.200 0.058 0.000 0.988 34 S CB 1.368 64.641 63.200 0.121 0.000 1.006 34 S HN 0.693 nan 8.310 nan 0.000 0.558 35 S N 1.974 117.690 115.700 0.026 0.000 4.139 35 S HA 0.311 4.781 4.470 -0.000 0.000 0.215 35 S C -0.476 174.141 174.600 0.028 0.000 1.390 35 S CA -0.580 57.631 58.200 0.019 0.000 0.885 35 S CB -1.915 61.285 63.200 0.001 0.000 1.560 35 S HN 0.620 nan 8.310 nan 0.000 0.449 36 N N 0.196 118.918 118.700 0.036 0.000 3.157 36 N HA 0.312 5.052 4.740 -0.000 0.000 0.291 36 N C -0.869 174.651 175.510 0.016 0.000 1.515 36 N CA -0.616 52.450 53.050 0.028 0.000 0.807 36 N CB 1.517 40.029 38.487 0.043 0.000 1.672 36 N HN 0.470 nan 8.380 nan 0.000 0.592 37 S N -0.297 115.403 115.700 0.001 0.000 2.600 37 S HA 0.266 4.736 4.470 -0.000 0.000 0.265 37 S C 1.002 175.604 174.600 0.003 0.000 1.325 37 S CA -0.415 57.783 58.200 -0.005 0.000 1.002 37 S CB 1.179 64.365 63.200 -0.024 0.000 0.921 37 S HN 0.452 nan 8.310 nan 0.000 0.554 38 R N 0.697 121.203 120.500 0.010 0.000 2.280 38 R HA -0.032 4.308 4.340 -0.000 0.000 0.207 38 R C 2.225 178.533 176.300 0.013 0.000 1.043 38 R CA 1.064 57.178 56.100 0.022 0.000 1.006 38 R CB -0.473 29.847 30.300 0.033 0.000 0.885 38 R HN 0.887 nan 8.270 nan 0.000 0.467 39 S N 0.106 115.802 115.700 -0.007 0.000 2.446 39 S HA -0.062 4.408 4.470 -0.000 0.000 0.225 39 S C 1.519 176.094 174.600 -0.042 0.000 1.016 39 S CA 0.403 58.592 58.200 -0.018 0.000 0.943 39 S CB 0.242 63.418 63.200 -0.040 0.000 0.786 39 S HN 0.313 nan 8.310 nan 0.000 0.508 40 Q N 0.528 120.297 119.800 -0.051 0.000 2.171 40 Q HA 0.524 4.864 4.340 -0.000 0.000 0.218 40 Q C 0.267 176.227 176.000 -0.067 0.000 0.822 40 Q CA -0.109 55.651 55.803 -0.072 0.000 0.987 40 Q CB 1.052 29.743 28.738 -0.078 0.000 1.144 40 Q HN 0.636 nan 8.270 nan 0.000 0.494 41 A N 0.291 123.092 122.820 -0.032 0.000 2.287 41 A HA 0.454 4.774 4.320 -0.000 0.000 0.273 41 A C -1.073 176.498 177.584 -0.022 0.000 1.091 41 A CA -0.247 51.803 52.037 0.023 0.000 0.817 41 A CB 0.298 19.336 19.000 0.063 0.000 1.069 41 A HN 0.214 nan 8.150 nan 0.000 0.492 42 Y N 0.435 120.734 120.300 -0.001 0.000 2.327 42 Y HA 0.466 5.016 4.550 -0.000 0.000 0.336 42 Y C 0.568 176.485 175.900 0.028 0.000 1.035 42 Y CA 0.457 58.554 58.100 -0.004 0.000 1.165 42 Y CB 1.277 39.720 38.460 -0.029 0.000 1.181 42 Y HN 0.667 nan 8.280 nan 0.000 0.494 43 K N 2.402 122.905 120.400 0.172 0.000 2.316 43 K HA 0.826 5.146 4.320 -0.000 0.000 0.251 43 K C -1.944 174.788 176.600 0.220 0.000 0.934 43 K CA -0.717 55.684 56.287 0.189 0.000 0.802 43 K CB 1.528 34.120 32.500 0.152 0.000 1.171 43 K HN 0.462 nan 8.250 nan 0.000 0.426 44 V N 2.496 122.596 119.914 0.309 0.000 2.686 44 V HA 0.446 4.566 4.120 -0.000 0.000 0.306 44 V C -0.716 175.687 176.094 0.514 0.000 1.065 44 V CA -0.757 61.759 62.300 0.360 0.000 0.894 44 V CB 1.818 33.837 31.823 0.327 0.000 1.004 44 V HN 1.017 nan 8.190 nan 0.000 0.424 45 T N 0.504 115.297 114.554 0.398 0.000 2.906 45 T HA 0.782 5.132 4.350 -0.000 0.000 0.295 45 T C -0.910 173.999 174.700 0.348 0.000 1.061 45 T CA -0.755 61.571 62.100 0.376 0.000 1.000 45 T CB 1.823 70.831 68.868 0.233 0.000 1.103 45 T HN 0.951 nan 8.240 nan 0.000 0.486 46 C N 2.532 122.031 119.300 0.332 0.000 2.985 46 C HA 0.917 5.377 4.460 -0.000 0.000 0.332 46 C C -0.910 174.195 174.990 0.191 0.000 1.164 46 C CA 0.229 59.416 59.018 0.283 0.000 1.347 46 C CB 0.696 28.663 27.740 0.379 0.000 1.764 46 C HN 1.537 nan 8.230 nan 0.000 0.489 47 S N 3.382 119.176 115.700 0.156 0.000 2.596 47 S HA 0.888 5.358 4.470 -0.000 0.000 0.270 47 S C -1.459 173.137 174.600 -0.006 0.000 1.155 47 S CA -0.600 57.641 58.200 0.069 0.000 0.827 47 S CB 1.252 64.469 63.200 0.029 0.000 1.130 47 S HN 1.417 nan 8.310 nan 0.000 0.467 48 V N 0.759 120.598 119.914 -0.125 0.000 2.876 48 V HA 0.920 5.040 4.120 -0.000 0.000 0.312 48 V C -0.353 175.610 176.094 -0.218 0.000 1.085 48 V CA -0.949 61.149 62.300 -0.335 0.000 0.945 48 V CB 1.525 32.995 31.823 -0.588 0.000 1.017 48 V HN 1.292 nan 8.190 nan 0.000 0.428 49 R N 1.765 122.136 120.500 -0.215 0.000 2.716 49 R HA 0.647 4.987 4.340 -0.000 0.000 0.271 49 R C -1.287 174.935 176.300 -0.129 0.000 1.028 49 R CA -0.993 55.024 56.100 -0.139 0.000 0.883 49 R CB 1.904 32.149 30.300 -0.092 0.000 1.250 49 R HN 0.557 nan 8.270 nan 0.000 0.465 50 Q N 1.371 121.112 119.800 -0.098 0.000 2.423 50 Q HA 0.136 4.476 4.340 -0.000 0.000 0.235 50 Q C 0.400 176.363 176.000 -0.062 0.000 1.100 50 Q CA 0.220 55.973 55.803 -0.082 0.000 0.908 50 Q CB 1.092 29.787 28.738 -0.073 0.000 1.312 50 Q HN 0.787 nan 8.270 nan 0.000 0.497 51 S N 1.687 117.355 115.700 -0.055 0.000 2.399 51 S HA -0.061 4.409 4.470 -0.000 0.000 0.231 51 S C 0.804 175.388 174.600 -0.027 0.000 1.022 51 S CA 0.768 58.947 58.200 -0.035 0.000 0.983 51 S CB -0.161 63.025 63.200 -0.023 0.000 0.803 51 S HN 0.676 nan 8.310 nan 0.000 0.480 52 S N -0.920 114.762 115.700 -0.030 0.000 2.757 52 S HA 0.789 5.259 4.470 -0.000 0.000 0.285 52 S C 0.763 175.344 174.600 -0.033 0.000 1.196 52 S CA -0.357 57.829 58.200 -0.023 0.000 0.856 52 S CB 0.703 63.897 63.200 -0.010 0.000 1.212 52 S HN 0.543 nan 8.310 nan 0.000 0.516 53 A N -0.007 122.799 122.820 -0.024 0.000 1.968 53 A HA 0.074 4.394 4.320 -0.000 0.000 0.217 53 A C 1.997 179.551 177.584 -0.051 0.000 1.169 53 A CA 1.768 53.786 52.037 -0.032 0.000 0.638 53 A CB -0.934 18.058 19.000 -0.013 0.000 0.812 53 A HN 0.675 nan 8.150 nan 0.000 0.446 54 Q N -0.370 119.413 119.800 -0.030 0.000 2.396 54 Q HA 0.183 4.523 4.340 -0.000 0.000 0.209 54 Q C -0.434 175.528 176.000 -0.063 0.000 0.906 54 Q CA 0.322 56.104 55.803 -0.034 0.000 0.927 54 Q CB 0.357 29.130 28.738 0.059 0.000 1.069 54 Q HN 0.607 nan 8.270 nan 0.000 0.523 55 N N -0.341 118.331 118.700 -0.047 0.000 2.321 55 N HA 0.405 5.145 4.740 -0.000 0.000 0.290 55 N C -1.116 174.362 175.510 -0.053 0.000 1.212 55 N CA -0.542 52.484 53.050 -0.039 0.000 0.767 55 N CB 1.713 40.199 38.487 -0.003 0.000 1.494 55 N HN -0.065 nan 8.380 nan 0.000 0.479 56 R N 0.595 121.066 120.500 -0.049 0.000 2.778 56 R HA 0.455 4.795 4.340 -0.000 0.000 0.277 56 R C -0.610 175.657 176.300 -0.055 0.000 0.977 56 R CA -0.695 55.358 56.100 -0.079 0.000 0.950 56 R CB 2.269 32.510 30.300 -0.099 0.000 1.165 56 R HN 0.482 nan 8.270 nan 0.000 0.474 57 K N 2.445 122.781 120.400 -0.106 0.000 2.565 57 K HA 0.236 4.556 4.320 -0.000 0.000 0.249 57 K C -1.706 174.838 176.600 -0.094 0.000 0.958 57 K CA -0.530 55.732 56.287 -0.041 0.000 0.806 57 K CB 1.123 33.618 32.500 -0.010 0.000 1.194 57 K HN 0.454 nan 8.250 nan 0.000 0.434 58 Y N 1.611 121.919 120.300 0.014 0.000 2.313 58 Y HA 0.227 4.777 4.550 -0.000 0.000 0.332 58 Y C 0.222 176.140 175.900 0.029 0.000 1.071 58 Y CA 0.056 58.169 58.100 0.023 0.000 1.169 58 Y CB 2.044 40.517 38.460 0.022 0.000 1.192 58 Y HN 0.389 nan 8.280 nan 0.000 0.487 59 T N 5.885 120.542 114.554 0.170 0.000 2.791 59 T HA 0.563 4.913 4.350 -0.000 0.000 0.288 59 T C -0.436 174.354 174.700 0.150 0.000 0.999 59 T CA -0.506 61.670 62.100 0.127 0.000 0.952 59 T CB 0.100 69.016 68.868 0.080 0.000 0.938 59 T HN 0.364 nan 8.240 nan 0.000 0.444 60 I N 3.599 124.252 120.570 0.138 0.000 2.406 60 I HA 0.447 4.617 4.170 -0.000 0.000 0.290 60 I C -0.014 176.180 176.117 0.128 0.000 0.999 60 I CA -0.837 60.547 61.300 0.140 0.000 1.124 60 I CB 1.631 39.696 38.000 0.108 0.000 1.289 60 I HN 0.270 nan 8.210 nan 0.000 0.441 61 K N 5.626 126.117 120.400 0.151 0.000 2.324 61 K HA 0.782 5.102 4.320 -0.000 0.000 0.253 61 K C -1.317 175.382 176.600 0.165 0.000 0.932 61 K CA -0.810 55.568 56.287 0.151 0.000 0.799 61 K CB 3.182 35.774 32.500 0.155 0.000 1.154 61 K HN 0.255 nan 8.250 nan 0.000 0.425 62 V N 2.064 122.067 119.914 0.148 0.000 2.789 62 V HA 0.321 4.441 4.120 -0.000 0.000 0.311 62 V C -0.771 175.380 176.094 0.096 0.000 1.073 62 V CA -0.875 61.505 62.300 0.132 0.000 0.921 62 V CB 2.075 33.964 31.823 0.111 0.000 1.009 62 V HN 0.744 nan 8.190 nan 0.000 0.426 63 E N 2.349 122.582 120.200 0.054 0.000 2.199 63 E HA 0.648 4.998 4.350 -0.000 0.000 0.265 63 E C -1.586 174.927 176.600 -0.144 0.000 0.882 63 E CA -0.507 55.837 56.400 -0.095 0.000 0.759 63 E CB 2.565 32.223 29.700 -0.069 0.000 1.148 63 E HN 0.439 nan 8.360 nan 0.000 0.412 64 V N 5.081 124.851 119.914 -0.241 0.000 2.487 64 V HA 0.388 4.508 4.120 -0.000 0.000 0.298 64 V C -2.166 173.712 176.094 -0.360 0.000 1.028 64 V CA -1.888 60.225 62.300 -0.311 0.000 0.860 64 V CB 1.658 33.398 31.823 -0.138 0.000 0.991 64 V HN 0.587 nan 8.190 nan 0.000 0.427 65 P HA 0.224 nan 4.420 nan 0.000 0.278 65 P C -0.941 176.284 177.300 -0.126 0.000 1.238 65 P CA -0.649 62.290 63.100 -0.269 0.000 0.794 65 P CB 1.272 32.785 31.700 -0.311 0.000 0.955 66 K N 2.290 122.710 120.400 0.033 0.000 2.339 66 K HA 0.188 4.508 4.320 -0.000 0.000 0.286 66 K C 0.424 177.133 176.600 0.183 0.000 1.050 66 K CA -0.385 55.947 56.287 0.075 0.000 0.956 66 K CB 0.496 33.015 32.500 0.033 0.000 0.990 66 K HN 0.148 nan 8.250 nan 0.000 0.475 67 V N 3.435 123.415 119.914 0.110 0.000 2.949 67 V HA 0.065 4.185 4.120 -0.000 0.000 0.245 67 V C 0.685 176.871 176.094 0.153 0.000 1.086 67 V CA 0.624 63.001 62.300 0.127 0.000 1.097 67 V CB 0.013 31.887 31.823 0.085 0.000 0.762 67 V HN 0.901 nan 8.190 nan 0.000 0.470 68 A N 1.243 124.130 122.820 0.112 0.000 2.548 68 A HA 0.330 4.650 4.320 -0.000 0.000 0.247 68 A C 1.350 179.036 177.584 0.169 0.000 1.067 68 A CA 0.905 52.999 52.037 0.095 0.000 0.757 68 A CB -0.700 18.319 19.000 0.033 0.000 0.996 68 A HN 1.477 nan 8.150 nan 0.000 0.504 69 T N -0.712 113.935 114.554 0.155 0.000 5.221 69 T HA -0.290 4.060 4.350 -0.000 0.000 0.299 69 T C 0.207 175.077 174.700 0.283 0.000 1.489 69 T CA 1.586 63.802 62.100 0.194 0.000 2.593 69 T CB -2.410 66.572 68.868 0.191 0.000 1.859 69 T HN 1.446 nan 8.240 nan 0.000 0.982 70 Q N 0.505 120.450 119.800 0.241 0.000 2.373 70 Q HA 0.419 4.759 4.340 -0.000 0.000 0.255 70 Q C -0.790 175.181 176.000 -0.048 0.000 0.980 70 Q CA 0.184 56.029 55.803 0.069 0.000 0.882 70 Q CB 0.753 29.540 28.738 0.083 0.000 1.249 70 Q HN 0.505 nan 8.270 nan 0.000 0.438 71 T N 3.545 117.992 114.554 -0.177 0.000 2.874 71 T HA 0.250 4.600 4.350 -0.000 0.000 0.321 71 T C -0.588 174.035 174.700 -0.127 0.000 1.075 71 T CA -0.546 61.479 62.100 -0.124 0.000 0.966 71 T CB 0.847 69.633 68.868 -0.136 0.000 1.001 71 T HN 0.465 nan 8.240 nan 0.000 0.476 72 V N 3.470 123.339 119.914 -0.074 0.000 2.506 72 V HA 0.270 4.390 4.120 -0.000 0.000 0.296 72 V C 1.631 177.686 176.094 -0.065 0.000 1.004 72 V CA 1.364 63.627 62.300 -0.061 0.000 1.150 72 V CB -0.198 31.607 31.823 -0.030 0.000 0.911 72 V HN 1.231 nan 8.190 nan 0.000 0.476 73 G N 3.589 112.345 108.800 -0.074 0.000 2.179 73 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.260 73 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.260 73 G C 0.536 175.387 174.900 -0.083 0.000 0.977 73 G CA 0.018 45.079 45.100 -0.065 0.000 0.641 73 G HN 1.337 nan 8.290 nan 0.000 0.533 74 G N -1.166 107.563 108.800 -0.118 0.000 2.547 74 G HA2 0.590 4.550 3.960 -0.000 0.000 0.291 74 G HA3 0.590 4.550 3.960 -0.000 0.000 0.291 74 G C -0.067 174.739 174.900 -0.158 0.000 1.211 74 G CA 0.056 45.078 45.100 -0.131 0.000 0.950 74 G HN 0.895 nan 8.290 nan 0.000 0.504 75 V N 1.171 121.002 119.914 -0.138 0.000 2.334 75 V HA 0.244 4.364 4.120 -0.000 0.000 0.267 75 V C -0.208 175.775 176.094 -0.185 0.000 1.040 75 V CA -0.235 61.986 62.300 -0.132 0.000 0.866 75 V CB 0.570 32.348 31.823 -0.075 0.000 1.019 75 V HN 0.704 nan 8.190 nan 0.000 0.468 76 E N 5.867 125.898 120.200 -0.282 0.000 2.114 76 E HA 0.547 4.897 4.350 -0.000 0.000 0.266 76 E C -1.272 175.230 176.600 -0.162 0.000 0.896 76 E CA -0.731 55.419 56.400 -0.417 0.000 0.750 76 E CB 1.871 30.878 29.700 -1.155 0.000 1.121 76 E HN 0.300 nan 8.360 nan 0.000 0.413 77 L N 3.642 124.885 121.223 0.034 0.000 2.341 77 L HA 0.549 4.889 4.340 -0.000 0.000 0.267 77 L C -1.997 175.019 176.870 0.243 0.000 1.009 77 L CA -2.312 52.609 54.840 0.136 0.000 0.819 77 L CB 0.769 42.873 42.059 0.074 0.000 1.323 77 L HN 0.470 nan 8.230 nan 0.000 0.425 78 P HA 0.225 nan 4.420 nan 0.000 0.278 78 P C 0.909 178.358 177.300 0.249 0.000 1.238 78 P CA -0.470 62.733 63.100 0.172 0.000 0.794 78 P CB 1.659 33.426 31.700 0.113 0.000 0.955 79 V N 2.145 122.171 119.914 0.187 0.000 2.380 79 V HA -0.291 3.829 4.120 -0.000 0.000 0.251 79 V C 2.577 178.811 176.094 0.235 0.000 1.063 79 V CA 2.620 65.045 62.300 0.207 0.000 1.055 79 V CB -1.518 30.395 31.823 0.149 0.000 0.657 79 V HN 0.773 nan 8.190 nan 0.000 0.455 80 A N -0.334 122.596 122.820 0.184 0.000 2.070 80 A HA 0.017 4.337 4.320 -0.000 0.000 0.220 80 A C 2.287 179.936 177.584 0.107 0.000 1.159 80 A CA 1.688 53.826 52.037 0.169 0.000 0.656 80 A CB -0.455 18.610 19.000 0.108 0.000 0.800 80 A HN 0.589 nan 8.150 nan 0.000 0.453 81 A N -2.300 120.562 122.820 0.071 0.000 2.123 81 A HA 0.116 4.436 4.320 -0.000 0.000 0.214 81 A C 1.368 178.761 177.584 -0.319 0.000 1.152 81 A CA 0.570 52.525 52.037 -0.136 0.000 0.728 81 A CB -0.500 18.378 19.000 -0.204 0.000 0.814 81 A HN 0.701 nan 8.150 nan 0.000 0.464 82 W N 0.017 121.314 121.300 -0.005 0.000 2.991 82 W HA 0.395 5.055 4.660 -0.000 0.000 0.391 82 W C 0.358 176.822 176.519 -0.092 0.000 1.054 82 W CA -0.317 57.004 57.345 -0.041 0.000 1.856 82 W CB 0.530 29.969 29.460 -0.036 0.000 1.132 82 W HN -0.008 nan 8.180 nan 0.000 0.601 83 R N -0.298 120.226 120.500 0.039 0.000 2.698 83 R HA 0.572 4.912 4.340 -0.000 0.000 0.275 83 R C -0.685 175.439 176.300 -0.294 0.000 1.001 83 R CA -0.716 55.277 56.100 -0.178 0.000 0.896 83 R CB 2.176 32.303 30.300 -0.288 0.000 1.218 83 R HN -0.308 nan 8.270 nan 0.000 0.462 84 S N 1.234 116.691 115.700 -0.405 0.000 2.501 84 S HA 0.555 5.025 4.470 -0.000 0.000 0.301 84 S C -1.413 172.914 174.600 -0.455 0.000 1.096 84 S CA -0.582 57.457 58.200 -0.268 0.000 1.063 84 S CB 0.844 63.971 63.200 -0.121 0.000 1.042 84 S HN 0.358 nan 8.310 nan 0.000 0.494 85 Y N 1.637 121.949 120.300 0.020 0.000 2.331 85 Y HA 0.579 5.129 4.550 0.000 0.000 0.334 85 Y C -0.407 175.513 175.900 0.034 0.000 0.960 85 Y CA -0.984 57.135 58.100 0.031 0.000 1.130 85 Y CB 1.099 39.577 38.460 0.031 0.000 1.164 85 Y HN 0.462 nan 8.280 nan 0.000 0.458 86 L N 4.511 125.831 121.223 0.162 0.000 2.307 86 L HA 0.557 4.897 4.340 -0.000 0.000 0.284 86 L C -0.983 175.963 176.870 0.127 0.000 1.023 86 L CA -0.362 54.548 54.840 0.118 0.000 0.810 86 L CB 1.058 43.168 42.059 0.085 0.000 1.231 86 L HN 0.668 nan 8.230 nan 0.000 0.423 87 N N 6.012 124.774 118.700 0.102 0.000 2.504 87 N HA 0.414 5.154 4.740 -0.000 0.000 0.280 87 N C -1.586 173.968 175.510 0.072 0.000 1.052 87 N CA -0.280 52.825 53.050 0.091 0.000 0.887 87 N CB 1.299 39.833 38.487 0.079 0.000 1.323 87 N HN 0.693 nan 8.380 nan 0.000 0.509 88 M N 1.720 121.365 119.600 0.075 0.000 2.294 88 M HA 0.361 4.841 4.480 -0.000 0.000 0.335 88 M C -0.549 175.795 176.300 0.073 0.000 1.079 88 M CA -0.451 54.888 55.300 0.065 0.000 0.982 88 M CB 2.005 34.639 32.600 0.058 0.000 1.651 88 M HN 0.143 nan 8.290 nan 0.000 0.437 89 E N 3.185 123.424 120.200 0.065 0.000 2.216 89 E HA 0.403 4.753 4.350 -0.000 0.000 0.260 89 E C -1.724 174.921 176.600 0.075 0.000 0.880 89 E CA -0.792 55.652 56.400 0.073 0.000 0.765 89 E CB 2.837 32.570 29.700 0.056 0.000 1.174 89 E HN 0.353 nan 8.360 nan 0.000 0.417 90 L N 2.873 124.161 121.223 0.109 0.000 2.298 90 L HA 0.360 4.700 4.340 -0.000 0.000 0.284 90 L C -0.755 176.194 176.870 0.133 0.000 1.013 90 L CA -0.114 54.792 54.840 0.110 0.000 0.824 90 L CB 1.621 43.744 42.059 0.106 0.000 1.221 90 L HN 0.307 nan 8.230 nan 0.000 0.418 91 T N 6.762 121.369 114.554 0.089 0.000 2.749 91 T HA 0.622 4.972 4.350 -0.000 0.000 0.287 91 T C -0.118 174.629 174.700 0.079 0.000 0.970 91 T CA -0.013 62.132 62.100 0.075 0.000 0.980 91 T CB 0.429 69.328 68.868 0.050 0.000 0.924 91 T HN 0.403 nan 8.240 nan 0.000 0.456 92 I N 5.298 125.918 120.570 0.084 0.000 2.447 92 I HA 0.334 4.504 4.170 -0.000 0.000 0.287 92 I C -2.490 173.656 176.117 0.050 0.000 1.023 92 I CA -2.795 58.554 61.300 0.080 0.000 1.083 92 I CB 2.371 40.441 38.000 0.116 0.000 1.245 92 I HN 0.292 nan 8.210 nan 0.000 0.434 93 P HA 0.086 nan 4.420 nan 0.000 0.269 93 P C 1.193 178.462 177.300 -0.052 0.000 1.209 93 P CA -0.172 62.961 63.100 0.055 0.000 0.776 93 P CB 0.552 32.371 31.700 0.199 0.000 0.876 94 I N -1.802 118.607 120.570 -0.267 0.000 2.850 94 I HA -0.190 3.980 4.170 -0.000 0.000 0.266 94 I C 0.760 176.623 176.117 -0.423 0.000 1.257 94 I CA 1.522 62.594 61.300 -0.381 0.000 1.465 94 I CB -0.804 36.901 38.000 -0.493 0.000 1.091 94 I HN 0.152 nan 8.210 nan 0.000 0.467 95 F N 2.298 122.257 119.950 0.015 0.000 2.615 95 F HA 0.372 4.899 4.527 -0.000 0.000 0.297 95 F C 1.953 177.763 175.800 0.016 0.000 1.124 95 F CA 0.072 58.079 58.000 0.013 0.000 1.451 95 F CB -0.442 38.564 39.000 0.010 0.000 1.103 95 F HN 0.016 nan 8.300 nan 0.000 0.569 96 A N 1.379 124.283 122.820 0.139 0.000 2.548 96 A HA 0.319 4.639 4.320 -0.000 0.000 0.247 96 A C 0.798 178.424 177.584 0.069 0.000 1.067 96 A CA 0.213 52.309 52.037 0.099 0.000 0.757 96 A CB -0.469 18.578 19.000 0.077 0.000 0.996 96 A HN 0.327 nan 8.150 nan 0.000 0.504 97 T N 0.701 115.293 114.554 0.064 0.000 2.849 97 T HA 0.241 4.591 4.350 -0.000 0.000 0.276 97 T C 1.044 175.766 174.700 0.036 0.000 0.971 97 T CA -0.188 61.941 62.100 0.047 0.000 0.949 97 T CB 0.424 69.318 68.868 0.044 0.000 1.093 97 T HN 0.472 nan 8.240 nan 0.000 0.545 98 N N 0.285 119.002 118.700 0.029 0.000 2.149 98 N HA -0.061 4.679 4.740 -0.000 0.000 0.188 98 N C 2.138 177.657 175.510 0.015 0.000 1.019 98 N CA 1.382 54.445 53.050 0.021 0.000 0.857 98 N CB -0.656 37.842 38.487 0.018 0.000 0.997 98 N HN 0.581 nan 8.380 nan 0.000 0.426 99 S N 0.423 116.133 115.700 0.016 0.000 2.368 99 S HA -0.080 4.390 4.470 -0.000 0.000 0.224 99 S C 1.195 175.803 174.600 0.012 0.000 1.029 99 S CA 0.903 59.110 58.200 0.011 0.000 0.988 99 S CB -0.243 62.965 63.200 0.013 0.000 0.838 99 S HN 0.349 nan 8.310 nan 0.000 0.462 100 D N 1.030 121.443 120.400 0.022 0.000 2.123 100 D HA -0.094 4.546 4.640 -0.000 0.000 0.196 100 D C 2.027 178.337 176.300 0.018 0.000 0.992 100 D CA 0.972 54.987 54.000 0.025 0.000 0.833 100 D CB -0.503 40.322 40.800 0.042 0.000 0.954 100 D HN 0.362 nan 8.370 nan 0.000 0.455 101 C N 0.866 120.176 119.300 0.017 0.000 2.435 101 C HA -0.048 4.412 4.460 -0.000 0.000 0.279 101 C C 2.536 177.515 174.990 -0.018 0.000 1.321 101 C CA 0.213 59.233 59.018 0.003 0.000 1.752 101 C CB -0.757 26.989 27.740 0.011 0.000 1.959 101 C HN 0.393 nan 8.230 nan 0.000 0.500 102 E N 0.406 120.598 120.200 -0.013 0.000 2.150 102 E HA -0.185 4.164 4.350 -0.000 0.000 0.193 102 E C 1.990 178.577 176.600 -0.021 0.000 0.985 102 E CA 0.768 57.155 56.400 -0.022 0.000 0.814 102 E CB -0.186 29.505 29.700 -0.015 0.000 0.752 102 E HN 0.560 nan 8.360 nan 0.000 0.466 103 L N 0.904 122.121 121.223 -0.012 0.000 2.093 103 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 103 L C 2.054 178.916 176.870 -0.014 0.000 1.085 103 L CA 1.276 56.110 54.840 -0.010 0.000 0.755 103 L CB -0.033 42.025 42.059 -0.001 0.000 0.904 103 L HN 0.095 nan 8.230 nan 0.000 0.435 104 I N -1.761 118.800 120.570 -0.014 0.000 2.315 104 I HA -0.248 3.922 4.170 -0.000 0.000 0.248 104 I C 2.239 178.335 176.117 -0.036 0.000 1.117 104 I CA 0.842 62.131 61.300 -0.019 0.000 1.404 104 I CB -0.304 37.688 38.000 -0.014 0.000 1.071 104 I HN 0.063 nan 8.210 nan 0.000 0.419 105 V N 0.874 120.758 119.914 -0.050 0.000 2.358 105 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 105 V C 2.396 178.461 176.094 -0.049 0.000 1.047 105 V CA 1.729 63.990 62.300 -0.065 0.000 1.035 105 V CB -0.623 31.153 31.823 -0.078 0.000 0.658 105 V HN 0.375 nan 8.190 nan 0.000 0.452 106 K N 0.281 120.659 120.400 -0.037 0.000 2.097 106 K HA -0.106 4.214 4.320 -0.000 0.000 0.206 106 K C 2.296 178.882 176.600 -0.024 0.000 1.049 106 K CA 1.389 57.658 56.287 -0.029 0.000 0.933 106 K CB -0.382 32.105 32.500 -0.022 0.000 0.717 106 K HN 0.473 nan 8.250 nan 0.000 0.442 107 A N 1.228 124.035 122.820 -0.021 0.000 1.933 107 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 107 A C 2.097 179.670 177.584 -0.019 0.000 1.175 107 A CA 1.443 53.470 52.037 -0.016 0.000 0.628 107 A CB -0.408 18.585 19.000 -0.012 0.000 0.814 107 A HN 0.185 nan 8.150 nan 0.000 0.444 108 M N -0.999 118.586 119.600 -0.025 0.000 2.175 108 M HA -0.185 4.295 4.480 -0.000 0.000 0.264 108 M C 2.406 178.690 176.300 -0.026 0.000 1.063 108 M CA 1.439 56.723 55.300 -0.026 0.000 1.119 108 M CB -0.409 32.168 32.600 -0.038 0.000 1.377 108 M HN 0.504 nan 8.290 nan 0.000 0.415 109 Q N -0.148 119.634 119.800 -0.031 0.000 2.079 109 Q HA -0.085 4.255 4.340 -0.000 0.000 0.200 109 Q C 2.255 178.242 176.000 -0.021 0.000 0.974 109 Q CA 1.452 57.237 55.803 -0.029 0.000 0.840 109 Q CB -0.431 28.288 28.738 -0.032 0.000 0.898 109 Q HN 0.660 nan 8.270 nan 0.000 0.430 110 G N 1.345 110.133 108.800 -0.019 0.000 2.418 110 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.217 110 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.217 110 G C 1.426 176.318 174.900 -0.014 0.000 1.158 110 G CA 0.643 45.733 45.100 -0.016 0.000 0.771 110 G HN 0.244 nan 8.290 nan 0.000 0.545 111 L N 0.261 121.476 121.223 -0.013 0.000 2.042 111 L HA 0.042 4.382 4.340 -0.000 0.000 0.210 111 L C 2.237 179.102 176.870 -0.010 0.000 1.076 111 L CA 1.610 56.444 54.840 -0.011 0.000 0.749 111 L CB -0.213 41.841 42.059 -0.009 0.000 0.893 111 L HN 0.211 nan 8.230 nan 0.000 0.432 112 L N -0.773 120.444 121.223 -0.010 0.000 2.628 112 L HA 0.121 4.461 4.340 -0.000 0.000 0.229 112 L C 0.930 177.796 176.870 -0.007 0.000 1.137 112 L CA -0.236 54.600 54.840 -0.006 0.000 0.909 112 L CB -0.481 41.576 42.059 -0.005 0.000 1.137 112 L HN 0.121 nan 8.230 nan 0.000 0.470 113 K N 1.180 121.574 120.400 -0.010 0.000 2.414 113 K HA -0.012 4.308 4.320 -0.000 0.000 0.272 113 K C -0.154 176.442 176.600 -0.007 0.000 0.993 113 K CA -0.405 55.876 56.287 -0.010 0.000 0.964 113 K CB 0.581 33.074 32.500 -0.011 0.000 0.925 113 K HN -0.053 nan 8.250 nan 0.000 0.487 114 D N 1.931 122.328 120.400 -0.006 0.000 2.488 114 D HA 0.031 4.671 4.640 -0.000 0.000 0.238 114 D C 1.050 177.346 176.300 -0.006 0.000 1.138 114 D CA 1.788 55.785 54.000 -0.004 0.000 0.873 114 D CB 0.904 41.703 40.800 -0.003 0.000 1.183 114 D HN 0.849 nan 8.370 nan 0.000 0.458 115 G N 2.692 111.489 108.800 -0.005 0.000 2.241 115 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.244 115 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.244 115 G C 0.589 175.481 174.900 -0.014 0.000 0.998 115 G CA -0.240 44.855 45.100 -0.008 0.000 0.621 115 G HN 0.516 nan 8.290 nan 0.000 0.519 116 N N 1.641 120.332 118.700 -0.015 0.000 2.467 116 N HA 0.401 5.141 4.740 -0.000 0.000 0.262 116 N C -0.964 174.530 175.510 -0.026 0.000 1.234 116 N CA -1.142 51.896 53.050 -0.020 0.000 0.952 116 N CB 0.873 39.350 38.487 -0.017 0.000 1.158 116 N HN 0.035 nan 8.380 nan 0.000 0.463 117 P HA -0.190 nan 4.420 nan 0.000 0.214 117 P C 1.447 178.723 177.300 -0.039 0.000 1.172 117 P CA 1.242 64.310 63.100 -0.054 0.000 0.925 117 P CB 0.190 31.853 31.700 -0.062 0.000 0.793 118 I N -0.332 120.222 120.570 -0.026 0.000 2.091 118 I HA -0.177 3.993 4.170 -0.000 0.000 0.239 118 I C -0.438 175.677 176.117 -0.004 0.000 1.061 118 I CA 2.470 63.763 61.300 -0.013 0.000 1.317 118 I CB -3.186 34.810 38.000 -0.007 0.000 1.031 118 I HN 0.123 nan 8.210 nan 0.000 0.401 119 P HA -0.067 nan 4.420 nan 0.000 0.220 119 P C 1.774 179.078 177.300 0.006 0.000 1.148 119 P CA 1.326 64.428 63.100 0.004 0.000 0.803 119 P CB 0.009 31.710 31.700 0.002 0.000 0.782 120 S N 0.272 115.972 115.700 0.000 0.000 2.387 120 S HA -0.017 4.453 4.470 -0.000 0.000 0.226 120 S C 2.236 176.848 174.600 0.020 0.000 1.026 120 S CA 1.179 59.383 58.200 0.007 0.000 0.972 120 S CB -0.834 62.363 63.200 -0.005 0.000 0.814 120 S HN 0.196 nan 8.310 nan 0.000 0.477 121 A N 1.710 124.538 122.820 0.013 0.000 1.873 121 A HA -0.015 4.305 4.320 -0.000 0.000 0.215 121 A C 2.061 179.669 177.584 0.040 0.000 1.186 121 A CA 1.135 53.193 52.037 0.036 0.000 0.616 121 A CB -0.738 18.273 19.000 0.018 0.000 0.823 121 A HN 0.456 nan 8.150 nan 0.000 0.442 122 I N -0.070 120.515 120.570 0.026 0.000 2.163 122 I HA -0.295 3.875 4.170 -0.000 0.000 0.243 122 I C 2.865 178.996 176.117 0.023 0.000 1.085 122 I CA 1.223 62.537 61.300 0.024 0.000 1.347 122 I CB -0.325 37.687 38.000 0.020 0.000 1.044 122 I HN 0.344 nan 8.210 nan 0.000 0.408 123 A N 0.340 123.173 122.820 0.023 0.000 2.121 123 A HA 0.076 4.396 4.320 -0.000 0.000 0.218 123 A C 2.069 179.667 177.584 0.024 0.000 1.154 123 A CA 1.542 53.592 52.037 0.021 0.000 0.679 123 A CB -0.487 18.524 19.000 0.020 0.000 0.795 123 A HN 0.450 nan 8.150 nan 0.000 0.458 124 A N -1.237 121.603 122.820 0.033 0.000 2.535 124 A HA 0.367 4.687 4.320 -0.000 0.000 0.273 124 A C 0.649 178.254 177.584 0.034 0.000 1.267 124 A CA 0.071 52.130 52.037 0.038 0.000 0.940 124 A CB -0.281 18.755 19.000 0.060 0.000 1.101 124 A HN 0.355 nan 8.150 nan 0.000 0.521 125 N N 0.027 118.743 118.700 0.027 0.000 2.725 125 N HA -0.136 4.604 4.740 -0.000 0.000 0.249 125 N C -0.159 175.370 175.510 0.032 0.000 1.103 125 N CA 1.278 54.339 53.050 0.020 0.000 0.707 125 N CB -1.178 37.312 38.487 0.004 0.000 1.043 125 N HN 0.499 nan 8.380 nan 0.000 0.553 126 S N -1.715 114.021 115.700 0.059 0.000 2.759 126 S HA 0.877 5.347 4.470 -0.000 0.000 0.310 126 S C 0.944 175.604 174.600 0.100 0.000 1.123 126 S CA -0.137 58.121 58.200 0.096 0.000 0.959 126 S CB 2.272 65.585 63.200 0.188 0.000 1.172 126 S HN 0.396 nan 8.310 nan 0.000 0.539 127 G N -0.146 108.740 108.800 0.144 0.000 3.119 127 G HA2 0.633 4.593 3.960 -0.000 0.000 0.206 127 G HA3 0.633 4.593 3.960 -0.000 0.000 0.206 127 G C -1.038 173.945 174.900 0.138 0.000 1.313 127 G CA -0.549 44.617 45.100 0.111 0.000 1.010 127 G HN 0.490 nan 8.290 nan 0.000 0.578 128 I N 0.620 121.239 120.570 0.081 0.000 2.428 128 I HA 0.528 4.698 4.170 -0.000 0.000 0.296 128 I C -0.319 175.842 176.117 0.074 0.000 0.985 128 I CA -0.579 60.711 61.300 -0.017 0.000 1.260 128 I CB 0.695 38.671 38.000 -0.040 0.000 1.389 128 I HN 0.688 nan 8.210 nan 0.000 0.484 129 Y N 0.000 120.301 120.300 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 58.100 58.100 0.000 0.000 1.940 129 Y CB 0.000 38.460 38.460 0.000 0.000 1.050 129 Y HN 0.000 nan 8.280 nan 0.000 0.758