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 3oi1_1_0 DATA FIRST_RESID 1 DATA SEQUENCE MAHKKGLGST RNGRDSQAKR LGVKRYEGQV VRAGNILVRQ RGTRFKPGKN DATA SEQUENCE VGMGRDFTLF ALVDGVVEFQ DRGRLGRYVH VRPLA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 A N 1.092 123.912 122.820 0.000 0.000 2.734 2 A HA 0.371 4.691 4.320 -0.000 0.000 0.296 2 A C 0.328 177.912 177.584 0.000 0.000 1.474 2 A CA 1.745 53.783 52.037 0.000 0.000 0.735 2 A CB -3.215 15.786 19.000 0.000 0.000 1.062 2 A HN 2.931 nan 8.150 nan 0.000 0.463 3 H N -1.362 117.708 119.070 0.000 0.000 2.505 3 H HA 0.943 5.499 4.556 -0.000 0.000 0.351 3 H C 0.303 175.632 175.328 0.000 0.000 1.151 3 H CA 0.980 57.028 56.048 0.000 0.000 1.339 3 H CB 0.574 30.336 29.762 0.000 0.000 1.483 3 H HN 1.888 nan 8.280 nan 0.000 0.558 4 K N -0.601 119.799 120.400 0.000 0.000 2.247 4 K HA 0.929 5.249 4.320 -0.000 0.000 0.264 4 K C 0.724 177.325 176.600 0.000 0.000 1.034 4 K CA 0.163 56.450 56.287 0.000 0.000 1.129 4 K CB -0.485 32.015 32.500 0.000 0.000 1.646 4 K HN 1.758 nan 8.250 nan 0.000 0.738 5 K N -0.184 120.216 120.400 0.000 0.000 3.564 5 K HA 0.461 4.781 4.320 -0.000 0.000 0.154 5 K C 0.442 177.042 176.600 0.000 0.000 1.056 5 K CA 0.229 56.516 56.287 0.000 0.000 0.786 5 K CB -0.206 32.294 32.500 0.000 0.000 0.802 5 K HN 1.642 nan 8.250 nan 0.000 0.451 6 G N -0.239 108.562 108.800 0.000 0.000 2.794 6 G HA2 0.643 4.603 3.960 -0.000 0.000 0.249 6 G HA3 0.643 4.603 3.960 -0.000 0.000 0.249 6 G C 0.527 175.428 174.900 0.001 0.000 1.236 6 G CA 0.360 45.460 45.100 0.001 0.000 0.880 6 G HN 1.716 nan 8.290 nan 0.000 0.586 7 L N -0.972 120.251 121.223 0.001 0.000 2.354 7 L HA 0.905 5.245 4.340 -0.000 0.000 0.269 7 L C 0.826 177.696 176.870 0.001 0.000 1.005 7 L CA -0.450 54.391 54.840 0.001 0.000 0.819 7 L CB 1.891 43.950 42.059 0.001 0.000 1.311 7 L HN 1.254 nan 8.230 nan 0.000 0.423 8 G N 0.741 109.541 108.800 0.001 0.000 4.232 8 G HA2 0.555 4.515 3.960 -0.000 0.000 0.304 8 G HA3 0.555 4.515 3.960 -0.000 0.000 0.304 8 G C 0.737 175.637 174.900 0.001 0.000 1.295 8 G CA 0.797 45.898 45.100 0.001 0.000 1.398 8 G HN 1.697 nan 8.290 nan 0.000 0.571 9 S N 0.603 116.304 115.700 0.001 0.000 2.906 9 S HA 0.225 4.695 4.470 -0.000 0.000 0.234 9 S C 1.161 175.761 174.600 0.001 0.000 0.973 9 S CA -0.032 58.169 58.200 0.001 0.000 1.036 9 S CB -0.227 62.974 63.200 0.001 0.000 0.798 9 S HN 0.281 nan 8.310 nan 0.000 0.498 10 T N 1.499 116.054 114.554 0.001 0.000 2.761 10 T HA 0.207 4.557 4.350 -0.000 0.000 0.287 10 T C 1.068 175.768 174.700 0.001 0.000 0.931 10 T CA -0.002 62.099 62.100 0.001 0.000 1.164 10 T CB 0.686 69.555 68.868 0.001 0.000 0.876 10 T HN 0.454 nan 8.240 nan 0.000 0.534 11 R N 2.292 122.793 120.500 0.001 0.000 2.312 11 R HA 0.173 4.513 4.340 -0.000 0.000 0.205 11 R C 0.655 176.956 176.300 0.002 0.000 0.904 11 R CA 0.102 56.203 56.100 0.002 0.000 1.052 11 R CB 0.342 30.643 30.300 0.002 0.000 1.014 11 R HN 0.337 nan 8.270 nan 0.000 0.503 12 N N 0.197 118.898 118.700 0.002 0.000 2.458 12 N HA 0.120 4.860 4.740 -0.000 0.000 0.274 12 N C -0.232 175.279 175.510 0.002 0.000 1.242 12 N CA 0.036 53.087 53.050 0.002 0.000 0.904 12 N CB 1.188 39.676 38.487 0.002 0.000 1.206 12 N HN 0.123 nan 8.380 nan 0.000 0.510 13 G N 0.520 109.321 108.800 0.002 0.000 2.614 13 G HA2 0.438 4.398 3.960 -0.000 0.000 0.239 13 G HA3 0.438 4.398 3.960 -0.000 0.000 0.239 13 G C 0.087 174.988 174.900 0.002 0.000 1.240 13 G CA 0.017 45.118 45.100 0.002 0.000 0.842 13 G HN 0.356 nan 8.290 nan 0.000 0.584 14 R N -0.453 120.048 120.500 0.002 0.000 6.601 14 R HA 0.126 4.466 4.340 -0.000 0.000 0.226 14 R C -2.176 174.126 176.300 0.003 0.000 0.886 14 R CA -0.429 55.673 56.100 0.002 0.000 1.523 14 R CB 0.059 30.360 30.300 0.002 0.000 1.282 14 R HN 0.854 nan 8.270 nan 0.000 0.779 15 D N 0.025 120.427 120.400 0.003 0.000 2.751 15 D HA 0.297 4.937 4.640 -0.000 0.000 0.236 15 D C -1.294 175.008 176.300 0.004 0.000 1.196 15 D CA -0.168 53.834 54.000 0.004 0.000 0.741 15 D CB 1.868 42.670 40.800 0.005 0.000 1.474 15 D HN 0.355 nan 8.370 nan 0.000 0.452 16 S N 0.768 116.471 115.700 0.004 0.000 2.617 16 S HA 0.382 4.852 4.470 -0.000 0.000 0.269 16 S C -0.194 174.408 174.600 0.004 0.000 1.292 16 S CA -0.877 57.325 58.200 0.003 0.000 1.010 16 S CB 0.921 64.124 63.200 0.004 0.000 0.944 16 S HN 0.410 nan 8.310 nan 0.000 0.536 17 Q N 0.801 120.603 119.800 0.003 0.000 2.332 17 Q HA 0.527 4.867 4.340 -0.000 0.000 0.263 17 Q C -0.242 175.761 176.000 0.005 0.000 0.979 17 Q CA -0.749 55.056 55.803 0.003 0.000 0.885 17 Q CB 0.353 29.091 28.738 0.001 0.000 1.218 17 Q HN 0.643 nan 8.270 nan 0.000 0.405 18 A N 2.738 125.562 122.820 0.006 0.000 2.566 18 A HA -0.027 4.293 4.320 -0.000 0.000 0.245 18 A C 0.303 177.891 177.584 0.008 0.000 1.056 18 A CA -0.174 51.868 52.037 0.009 0.000 0.757 18 A CB 0.069 19.075 19.000 0.010 0.000 0.979 18 A HN 0.719 nan 8.150 nan 0.000 0.508 19 K N 1.301 121.707 120.400 0.010 0.000 2.444 19 K HA 0.053 4.373 4.320 -0.000 0.000 0.193 19 K C 0.162 176.768 176.600 0.009 0.000 1.024 19 K CA 0.168 56.460 56.287 0.008 0.000 1.077 19 K CB 0.028 32.535 32.500 0.011 0.000 0.833 19 K HN 0.693 nan 8.250 nan 0.000 0.517 20 R N 0.372 120.879 120.500 0.012 0.000 2.974 20 R HA -0.215 4.125 4.340 -0.000 0.000 0.258 20 R C -0.426 175.883 176.300 0.014 0.000 0.892 20 R CA 0.464 56.571 56.100 0.012 0.000 0.664 20 R CB -3.012 27.292 30.300 0.006 0.000 1.478 20 R HN 0.215 nan 8.270 nan 0.000 0.498 21 L N 0.006 121.243 121.223 0.023 0.000 2.544 21 L HA 0.787 5.127 4.340 -0.000 0.000 0.256 21 L C 1.395 178.280 176.870 0.025 0.000 1.097 21 L CA 0.131 54.988 54.840 0.028 0.000 0.812 21 L CB 1.040 43.125 42.059 0.043 0.000 1.440 21 L HN 0.730 nan 8.230 nan 0.000 0.496 22 G N -0.939 107.876 108.800 0.026 0.000 2.541 22 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.686 22 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.686 22 G C -0.960 173.899 174.900 -0.068 0.000 1.286 22 G CA -0.874 44.234 45.100 0.014 0.000 0.894 22 G HN 0.425 nan 8.290 nan 0.000 0.575 23 V N 1.160 120.998 119.914 -0.127 0.000 2.953 23 V HA 0.186 4.306 4.120 -0.000 0.000 0.304 23 V C 1.301 177.203 176.094 -0.319 0.000 1.138 23 V CA 1.157 63.290 62.300 -0.277 0.000 1.266 23 V CB 1.196 32.828 31.823 -0.319 0.000 0.923 23 V HN 0.801 nan 8.190 nan 0.000 0.505 24 K N 2.608 122.806 120.400 -0.336 0.000 2.481 24 K HA 0.322 4.642 4.320 -0.000 0.000 0.210 24 K C 0.284 176.684 176.600 -0.333 0.000 1.161 24 K CA -0.212 55.906 56.287 -0.281 0.000 1.023 24 K CB 1.001 33.419 32.500 -0.138 0.000 0.971 24 K HN 0.460 nan 8.250 nan 0.000 0.577 25 R N 0.103 120.363 120.500 -0.399 0.000 2.515 25 R HA 0.340 4.680 4.340 -0.000 0.000 0.291 25 R C -1.480 174.677 176.300 -0.237 0.000 1.046 25 R CA -0.426 55.512 56.100 -0.270 0.000 0.914 25 R CB 0.892 31.132 30.300 -0.099 0.000 1.191 25 R HN -0.109 nan 8.270 nan 0.000 0.435 26 Y N 0.585 120.949 120.300 0.108 0.000 2.354 26 Y HA 0.258 4.808 4.550 -0.000 0.000 0.322 26 Y C 0.898 176.935 175.900 0.227 0.000 1.253 26 Y CA -0.575 57.600 58.100 0.126 0.000 1.272 26 Y CB 0.843 39.294 38.460 -0.016 0.000 1.255 26 Y HN 0.462 nan 8.280 nan 0.000 0.500 27 E N 0.851 121.336 120.200 0.475 0.000 2.608 27 E HA 0.052 4.402 4.350 -0.000 0.000 0.259 27 E C 0.800 177.539 176.600 0.231 0.000 0.951 27 E CA 1.302 57.959 56.400 0.428 0.000 0.945 27 E CB -0.075 29.843 29.700 0.365 0.000 0.916 27 E HN 0.939 nan 8.360 nan 0.000 0.477 28 G N 3.521 112.430 108.800 0.182 0.000 2.157 28 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.239 28 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.239 28 G C 0.059 175.019 174.900 0.101 0.000 0.982 28 G CA 0.250 45.422 45.100 0.119 0.000 0.650 28 G HN 0.564 nan 8.290 nan 0.000 0.527 29 Q N 0.320 120.188 119.800 0.113 0.000 2.278 29 Q HA 0.550 4.890 4.340 -0.000 0.000 0.257 29 Q C 0.604 176.640 176.000 0.060 0.000 0.928 29 Q CA -0.690 55.165 55.803 0.087 0.000 0.932 29 Q CB 2.134 30.931 28.738 0.098 0.000 1.221 29 Q HN 0.286 nan 8.270 nan 0.000 0.434 30 V N 3.385 123.327 119.914 0.047 0.000 2.655 30 V HA 0.233 4.353 4.120 -0.000 0.000 0.300 30 V C 0.365 176.476 176.094 0.028 0.000 1.044 30 V CA -0.218 62.102 62.300 0.034 0.000 1.095 30 V CB 0.224 32.064 31.823 0.029 0.000 0.952 30 V HN 0.590 nan 8.190 nan 0.000 0.485 31 V N 2.628 122.556 119.914 0.023 0.000 3.160 31 V HA 0.762 4.882 4.120 -0.000 0.000 0.310 31 V C -0.599 175.506 176.094 0.019 0.000 1.181 31 V CA -1.266 61.045 62.300 0.018 0.000 1.047 31 V CB 2.447 34.277 31.823 0.013 0.000 1.068 31 V HN 0.839 nan 8.190 nan 0.000 0.441 32 R N 1.367 121.881 120.500 0.022 0.000 2.732 32 R HA 0.810 5.150 4.340 -0.000 0.000 0.278 32 R C -0.034 176.288 176.300 0.036 0.000 0.976 32 R CA -0.276 55.839 56.100 0.025 0.000 0.963 32 R CB 1.958 32.271 30.300 0.021 0.000 1.150 32 R HN 1.188 nan 8.270 nan 0.000 0.478 33 A N 0.955 123.798 122.820 0.039 0.000 2.566 33 A HA 0.348 4.668 4.320 -0.000 0.000 0.245 33 A C 1.268 178.903 177.584 0.084 0.000 1.056 33 A CA 1.197 53.270 52.037 0.059 0.000 0.757 33 A CB -0.636 18.395 19.000 0.051 0.000 0.979 33 A HN 0.963 nan 8.150 nan 0.000 0.508 34 G N 2.414 111.305 108.800 0.151 0.000 2.317 34 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.227 34 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.227 34 G C 0.362 175.338 174.900 0.127 0.000 1.042 34 G CA 0.154 45.352 45.100 0.164 0.000 0.623 34 G HN 0.946 nan 8.290 nan 0.000 0.509 35 N N 1.802 120.550 118.700 0.082 0.000 2.132 35 N HA 0.147 4.887 4.740 -0.000 0.000 0.280 35 N C 0.589 176.149 175.510 0.084 0.000 1.318 35 N CA 0.662 53.744 53.050 0.053 0.000 0.822 35 N CB 0.361 38.866 38.487 0.031 0.000 1.058 35 N HN 0.674 nan 8.380 nan 0.000 0.489 36 I N 2.987 123.590 120.570 0.055 0.000 2.472 36 I HA 0.098 4.268 4.170 -0.000 0.000 0.290 36 I C 0.221 176.344 176.117 0.010 0.000 1.016 36 I CA -0.094 61.252 61.300 0.076 0.000 1.348 36 I CB 0.796 38.823 38.000 0.045 0.000 1.417 36 I HN 0.550 nan 8.210 nan 0.000 0.521 37 L N 6.713 127.933 121.223 -0.004 0.000 2.609 37 L HA 0.321 4.661 4.340 -0.000 0.000 0.230 37 L C -0.256 176.529 176.870 -0.141 0.000 1.064 37 L CA 0.221 55.007 54.840 -0.089 0.000 0.873 37 L CB 0.426 42.411 42.059 -0.123 0.000 1.139 37 L HN 0.449 nan 8.230 nan 0.000 0.490 38 V N 0.043 119.900 119.914 -0.096 0.000 2.924 38 V HA 0.443 4.563 4.120 -0.000 0.000 0.300 38 V C -1.017 175.059 176.094 -0.031 0.000 1.227 38 V CA -0.819 61.408 62.300 -0.122 0.000 0.954 38 V CB 2.466 34.166 31.823 -0.205 0.000 1.055 38 V HN 0.022 nan 8.190 nan 0.000 0.429 39 R N 3.432 123.919 120.500 -0.022 0.000 2.343 39 R HA 0.736 5.076 4.340 -0.000 0.000 0.320 39 R C -0.812 175.522 176.300 0.057 0.000 0.956 39 R CA -0.420 55.694 56.100 0.023 0.000 0.836 39 R CB 2.092 32.396 30.300 0.008 0.000 1.151 39 R HN 0.997 nan 8.270 nan 0.000 0.450 40 Q N 0.790 120.653 119.800 0.106 0.000 2.418 40 Q HA 0.480 4.820 4.340 -0.000 0.000 0.282 40 Q C -0.005 176.109 176.000 0.189 0.000 1.044 40 Q CA -1.093 54.797 55.803 0.146 0.000 0.813 40 Q CB 1.546 30.391 28.738 0.178 0.000 1.428 40 Q HN 0.138 nan 8.270 nan 0.000 0.402 41 R N 0.939 121.540 120.500 0.169 0.000 2.070 41 R HA 0.111 4.451 4.340 -0.000 0.000 0.227 41 R C 1.210 177.720 176.300 0.351 0.000 1.147 41 R CA 1.861 58.072 56.100 0.185 0.000 0.924 41 R CB -0.933 29.440 30.300 0.121 0.000 0.827 41 R HN 0.692 nan 8.270 nan 0.000 0.431 42 G N -1.685 107.251 108.800 0.227 0.000 3.134 42 G HA2 0.106 4.066 3.960 -0.000 0.000 0.158 42 G HA3 0.106 4.066 3.960 -0.000 0.000 0.158 42 G C 0.324 175.063 174.900 -0.269 0.000 1.334 42 G CA 0.192 45.325 45.100 0.055 0.000 1.001 42 G HN 0.244 nan 8.290 nan 0.000 0.600 43 T N -0.314 113.966 114.554 -0.457 0.000 3.081 43 T HA 0.091 4.441 4.350 -0.000 0.000 0.250 43 T C 2.171 176.755 174.700 -0.194 0.000 1.100 43 T CA 0.474 62.329 62.100 -0.408 0.000 1.038 43 T CB -0.370 68.210 68.868 -0.479 0.000 0.962 43 T HN 0.466 nan 8.240 nan 0.000 0.516 44 R N -0.116 120.306 120.500 -0.130 0.000 2.548 44 R HA -0.229 4.111 4.340 -0.000 0.000 0.215 44 R C -0.341 175.812 176.300 -0.245 0.000 0.867 44 R CA 1.769 57.802 56.100 -0.111 0.000 0.801 44 R CB -0.821 29.519 30.300 0.066 0.000 0.854 44 R HN 0.388 nan 8.270 nan 0.000 0.429 45 F N 0.201 120.080 119.950 -0.118 0.000 2.520 45 F HA 0.400 4.927 4.527 -0.000 0.000 0.322 45 F C 0.094 175.729 175.800 -0.276 0.000 1.103 45 F CA -0.912 56.985 58.000 -0.171 0.000 0.926 45 F CB 1.772 40.715 39.000 -0.095 0.000 1.154 45 F HN -0.254 nan 8.300 nan 0.000 0.453 46 K N 3.965 124.164 120.400 -0.336 0.000 2.123 46 K HA 0.470 4.790 4.320 -0.000 0.000 0.259 46 K C -2.704 173.694 176.600 -0.337 0.000 0.960 46 K CA -1.917 54.110 56.287 -0.434 0.000 0.872 46 K CB 1.208 33.277 32.500 -0.718 0.000 1.079 46 K HN 0.230 nan 8.250 nan 0.000 0.440 47 P HA 0.098 nan 4.420 nan 0.000 0.275 47 P C -0.538 176.810 177.300 0.080 0.000 1.227 47 P CA -0.119 62.934 63.100 -0.078 0.000 0.781 47 P CB 1.383 33.037 31.700 -0.076 0.000 0.906 48 G N 2.019 110.891 108.800 0.121 0.000 3.243 48 G HA2 0.378 4.338 3.960 -0.000 0.000 0.248 48 G HA3 0.378 4.338 3.960 -0.000 0.000 0.248 48 G C -1.030 174.033 174.900 0.272 0.000 1.267 48 G CA -1.064 44.284 45.100 0.412 0.000 0.906 48 G HN 0.341 nan 8.290 nan 0.000 0.592 49 K N 1.643 122.198 120.400 0.258 0.000 2.397 49 K HA -0.069 4.251 4.320 -0.000 0.000 0.263 49 K C -0.280 176.343 176.600 0.038 0.000 1.143 49 K CA 0.793 57.104 56.287 0.040 0.000 1.207 49 K CB -0.191 32.258 32.500 -0.084 0.000 0.804 49 K HN 0.450 nan 8.250 nan 0.000 0.494 50 N N 0.061 118.754 118.700 -0.012 0.000 2.758 50 N HA -0.159 4.581 4.740 -0.000 0.000 0.248 50 N C -1.441 174.005 175.510 -0.107 0.000 1.076 50 N CA 0.820 53.842 53.050 -0.047 0.000 0.696 50 N CB -0.978 37.492 38.487 -0.028 0.000 0.979 50 N HN 0.279 nan 8.380 nan 0.000 0.550 51 V N -0.372 119.451 119.914 -0.151 0.000 2.567 51 V HA 0.680 4.800 4.120 -0.000 0.000 0.298 51 V C 0.972 176.825 176.094 -0.403 0.000 1.047 51 V CA -0.393 61.738 62.300 -0.282 0.000 0.880 51 V CB 1.858 33.565 31.823 -0.193 0.000 1.009 51 V HN 0.332 nan 8.190 nan 0.000 0.429 52 G N 3.602 111.888 108.800 -0.856 0.000 2.543 52 G HA2 0.754 4.714 3.960 -0.000 0.000 0.290 52 G HA3 0.754 4.714 3.960 -0.000 0.000 0.290 52 G C -0.625 173.924 174.900 -0.585 0.000 1.310 52 G CA -0.532 44.054 45.100 -0.857 0.000 1.025 52 G HN 0.829 nan 8.290 nan 0.000 0.502 53 M N -0.134 119.475 119.600 0.014 0.000 2.294 53 M HA 0.547 5.027 4.480 -0.000 0.000 0.280 53 M C -0.292 176.228 176.300 0.366 0.000 1.085 53 M CA -0.505 54.955 55.300 0.267 0.000 0.969 53 M CB 1.550 34.227 32.600 0.128 0.000 1.770 53 M HN 0.825 nan 8.290 nan 0.000 0.485 54 G N 2.705 111.706 108.800 0.335 0.000 2.535 54 G HA2 0.435 4.395 3.960 -0.000 0.000 0.303 54 G HA3 0.435 4.395 3.960 -0.000 0.000 0.303 54 G C 0.081 175.013 174.900 0.054 0.000 1.237 54 G CA -0.892 44.297 45.100 0.149 0.000 0.986 54 G HN 0.963 nan 8.290 nan 0.000 0.494 55 R N -0.221 120.260 120.500 -0.031 0.000 2.211 55 R HA -0.096 4.244 4.340 -0.000 0.000 0.240 55 R C 0.912 177.032 176.300 -0.300 0.000 1.144 55 R CA 1.608 57.639 56.100 -0.115 0.000 0.992 55 R CB -0.008 30.232 30.300 -0.101 0.000 0.869 55 R HN 0.646 nan 8.270 nan 0.000 0.462 56 D N -0.980 119.265 120.400 -0.258 0.000 2.402 56 D HA -0.021 4.619 4.640 -0.000 0.000 0.216 56 D C -0.233 175.901 176.300 -0.276 0.000 1.128 56 D CA -0.444 53.336 54.000 -0.366 0.000 0.833 56 D CB 0.099 40.800 40.800 -0.165 0.000 0.971 56 D HN 0.112 nan 8.370 nan 0.000 0.503 57 F N -0.412 119.560 119.950 0.036 0.000 2.746 57 F HA -0.208 4.319 4.527 -0.000 0.000 0.315 57 F C 0.291 176.124 175.800 0.055 0.000 0.666 57 F CA 0.018 58.044 58.000 0.042 0.000 1.381 57 F CB -2.957 36.062 39.000 0.032 0.000 1.739 57 F HN -0.110 nan 8.300 nan 0.000 0.322 58 T N 3.612 118.279 114.554 0.187 0.000 2.853 58 T HA 0.458 4.808 4.350 -0.000 0.000 0.298 58 T C 0.667 175.512 174.700 0.243 0.000 0.978 58 T CA -0.085 62.110 62.100 0.158 0.000 1.152 58 T CB 0.569 69.490 68.868 0.088 0.000 0.914 58 T HN 0.134 nan 8.240 nan 0.000 0.539 59 L N 5.359 126.680 121.223 0.163 0.000 2.307 59 L HA 0.687 5.027 4.340 -0.000 0.000 0.282 59 L C -0.234 176.738 176.870 0.169 0.000 1.051 59 L CA -0.920 53.987 54.840 0.113 0.000 0.804 59 L CB 0.550 42.585 42.059 -0.041 0.000 1.197 59 L HN 0.665 nan 8.230 nan 0.000 0.431 60 F N 0.467 120.392 119.950 -0.043 0.000 2.599 60 F HA 0.855 5.382 4.527 0.000 0.000 0.311 60 F C 0.066 175.843 175.800 -0.038 0.000 1.076 60 F CA -1.321 56.652 58.000 -0.044 0.000 0.937 60 F CB 1.106 40.089 39.000 -0.029 0.000 1.282 60 F HN 0.485 nan 8.300 nan 0.000 0.460 61 A N 2.240 125.083 122.820 0.038 0.000 2.520 61 A HA 0.334 4.654 4.320 -0.000 0.000 0.235 61 A C 0.244 177.816 177.584 -0.020 0.000 1.065 61 A CA -0.109 51.913 52.037 -0.027 0.000 0.764 61 A CB 0.265 19.280 19.000 0.025 0.000 1.002 61 A HN 1.058 nan 8.150 nan 0.000 0.502 62 L N 1.462 122.642 121.223 -0.072 0.000 2.717 62 L HA 0.214 4.554 4.340 -0.000 0.000 0.239 62 L C 0.058 176.932 176.870 0.008 0.000 1.086 62 L CA 0.358 55.174 54.840 -0.040 0.000 0.897 62 L CB 0.696 42.686 42.059 -0.115 0.000 1.214 62 L HN 0.751 nan 8.230 nan 0.000 0.508 63 V N -5.447 114.467 119.914 0.001 0.000 3.182 63 V HA 0.548 4.668 4.120 -0.000 0.000 0.308 63 V C -1.189 174.913 176.094 0.012 0.000 1.240 63 V CA -1.174 61.132 62.300 0.010 0.000 1.063 63 V CB 1.639 33.463 31.823 0.002 0.000 1.076 63 V HN -0.167 nan 8.190 nan 0.000 0.446 64 D N 0.401 120.809 120.400 0.014 0.000 2.357 64 D HA 0.685 5.325 4.640 -0.000 0.000 0.242 64 D C 0.455 176.762 176.300 0.012 0.000 1.153 64 D CA 1.749 55.758 54.000 0.015 0.000 0.918 64 D CB 1.028 41.837 40.800 0.015 0.000 1.181 64 D HN 1.489 nan 8.370 nan 0.000 0.435 65 G N -1.329 107.479 108.800 0.015 0.000 2.340 65 G HA2 0.108 4.068 3.960 -0.000 0.000 0.527 65 G HA3 0.108 4.068 3.960 -0.000 0.000 0.527 65 G C -1.054 173.858 174.900 0.021 0.000 1.381 65 G CA -0.946 44.164 45.100 0.017 0.000 1.001 65 G HN 0.416 nan 8.290 nan 0.000 0.626 66 V N 0.001 119.932 119.914 0.029 0.000 2.715 66 V HA 0.389 4.509 4.120 -0.000 0.000 0.299 66 V C 1.246 177.366 176.094 0.044 0.000 1.054 66 V CA -0.446 61.879 62.300 0.042 0.000 1.077 66 V CB 1.365 33.217 31.823 0.049 0.000 0.972 66 V HN 0.771 nan 8.190 nan 0.000 0.484 67 V N 4.685 124.634 119.914 0.057 0.000 2.732 67 V HA 0.368 4.488 4.120 -0.000 0.000 0.297 67 V C 0.173 176.325 176.094 0.097 0.000 1.060 67 V CA -0.315 62.010 62.300 0.042 0.000 1.038 67 V CB 1.269 33.126 31.823 0.057 0.000 1.003 67 V HN 1.099 nan 8.190 nan 0.000 0.481 68 E N 2.966 123.196 120.200 0.050 0.000 2.314 68 E HA 0.631 4.981 4.350 -0.000 0.000 0.272 68 E C -1.853 174.769 176.600 0.037 0.000 0.884 68 E CA -0.745 55.746 56.400 0.152 0.000 0.753 68 E CB 2.010 31.820 29.700 0.182 0.000 1.213 68 E HN 0.323 nan 8.360 nan 0.000 0.432 69 F N 0.761 120.772 119.950 0.101 0.000 2.507 69 F HA 0.432 4.959 4.527 -0.000 0.000 0.327 69 F C 0.228 176.105 175.800 0.129 0.000 1.068 69 F CA -0.523 57.535 58.000 0.096 0.000 0.965 69 F CB 2.315 41.397 39.000 0.136 0.000 1.192 69 F HN 0.371 nan 8.300 nan 0.000 0.476 70 Q N 1.913 121.894 119.800 0.303 0.000 2.271 70 Q HA 0.205 4.545 4.340 -0.000 0.000 0.268 70 Q C -2.006 174.146 176.000 0.253 0.000 1.021 70 Q CA -0.728 55.232 55.803 0.262 0.000 0.802 70 Q CB 2.922 31.842 28.738 0.305 0.000 1.282 70 Q HN 0.538 nan 8.270 nan 0.000 0.431 71 D N 2.290 122.797 120.400 0.178 0.000 2.308 71 D HA 0.316 4.956 4.640 -0.000 0.000 0.242 71 D C -0.609 175.749 176.300 0.098 0.000 1.059 71 D CA -0.319 53.759 54.000 0.131 0.000 0.830 71 D CB 0.887 41.736 40.800 0.081 0.000 1.161 71 D HN 0.486 nan 8.370 nan 0.000 0.494 72 R N 3.078 123.639 120.500 0.103 0.000 2.718 72 R HA 0.376 4.716 4.340 -0.000 0.000 0.307 72 R C 1.168 177.499 176.300 0.052 0.000 1.244 72 R CA -0.495 55.642 56.100 0.062 0.000 1.348 72 R CB 0.592 30.913 30.300 0.035 0.000 1.304 72 R HN 0.602 nan 8.270 nan 0.000 0.663 73 G N 2.764 111.585 108.800 0.034 0.000 2.672 73 G HA2 -0.449 3.511 3.960 -0.000 0.000 0.356 73 G HA3 -0.449 3.511 3.960 -0.000 0.000 0.356 73 G C 1.143 176.055 174.900 0.020 0.000 1.312 73 G CA 0.690 45.801 45.100 0.018 0.000 0.980 73 G HN 0.427 nan 8.290 nan 0.000 0.540 74 R N 0.088 120.596 120.500 0.014 0.000 2.226 74 R HA -0.049 4.291 4.340 -0.000 0.000 0.246 74 R C 2.628 178.945 176.300 0.029 0.000 1.161 74 R CA 1.455 57.563 56.100 0.012 0.000 0.997 74 R CB -0.881 29.425 30.300 0.009 0.000 0.870 74 R HN 0.576 nan 8.270 nan 0.000 0.465 75 L N -0.577 120.680 121.223 0.057 0.000 2.131 75 L HA 0.051 4.391 4.340 -0.000 0.000 0.206 75 L C 1.156 178.142 176.870 0.194 0.000 1.087 75 L CA 1.033 55.944 54.840 0.119 0.000 0.767 75 L CB -0.378 41.745 42.059 0.107 0.000 0.917 75 L HN 0.433 nan 8.230 nan 0.000 0.441 76 G N -0.033 108.859 108.800 0.153 0.000 2.408 76 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.682 76 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.682 76 G C -1.003 173.966 174.900 0.115 0.000 1.303 76 G CA -0.945 44.182 45.100 0.046 0.000 0.966 76 G HN 0.145 nan 8.290 nan 0.000 0.560 77 R N -0.805 119.617 120.500 -0.131 0.000 2.540 77 R HA 0.691 5.031 4.340 -0.000 0.000 0.287 77 R C -1.305 174.909 176.300 -0.144 0.000 0.980 77 R CA -0.597 55.475 56.100 -0.047 0.000 0.966 77 R CB 1.300 31.419 30.300 -0.301 0.000 1.106 77 R HN 0.466 nan 8.270 nan 0.000 0.480 78 Y N 0.172 120.464 120.300 -0.014 0.000 2.442 78 Y HA 0.342 4.892 4.550 0.000 0.000 0.344 78 Y C -0.410 175.233 175.900 -0.428 0.000 0.976 78 Y CA -1.021 56.969 58.100 -0.184 0.000 1.040 78 Y CB 2.128 40.459 38.460 -0.214 0.000 1.228 78 Y HN 0.229 nan 8.280 nan 0.000 0.451 79 V N 3.504 123.172 119.914 -0.410 0.000 2.435 79 V HA 0.510 4.630 4.120 -0.000 0.000 0.290 79 V C -0.376 175.356 176.094 -0.604 0.000 1.030 79 V CA -0.795 61.093 62.300 -0.687 0.000 0.881 79 V CB 0.905 32.316 31.823 -0.688 0.000 0.983 79 V HN 0.734 nan 8.190 nan 0.000 0.445 80 H N 2.384 121.352 119.070 -0.170 0.000 2.771 80 H HA 0.699 5.255 4.556 0.000 0.000 0.367 80 H C -1.069 174.193 175.328 -0.111 0.000 1.172 80 H CA -0.828 55.160 56.048 -0.100 0.000 1.186 80 H CB 2.392 32.127 29.762 -0.045 0.000 1.790 80 H HN 0.456 nan 8.280 nan 0.000 0.556 81 V N 2.227 122.170 119.914 0.049 0.000 2.357 81 V HA 0.266 4.386 4.120 -0.000 0.000 0.284 81 V C 0.508 176.620 176.094 0.031 0.000 1.018 81 V CA -1.021 61.290 62.300 0.018 0.000 0.841 81 V CB 0.910 32.724 31.823 -0.014 0.000 0.991 81 V HN 0.675 nan 8.190 nan 0.000 0.437 82 R N 5.589 126.110 120.500 0.035 0.000 2.267 82 R HA 0.457 4.797 4.340 -0.000 0.000 0.319 82 R C -2.542 173.766 176.300 0.013 0.000 1.067 82 R CA -1.355 54.755 56.100 0.018 0.000 0.936 82 R CB 0.590 30.903 30.300 0.022 0.000 1.006 82 R HN 0.370 nan 8.270 nan 0.000 0.452 83 P HA 0.044 nan 4.420 nan 0.000 0.300 83 P C -0.618 176.686 177.300 0.007 0.000 1.294 83 P CA -0.193 62.909 63.100 0.005 0.000 0.757 83 P CB 0.321 32.021 31.700 -0.000 0.000 1.377 84 L N -4.610 116.617 121.223 0.007 0.000 2.801 84 L HA 0.904 5.244 4.340 -0.000 0.000 0.264 84 L C -0.771 176.102 176.870 0.006 0.000 1.086 84 L CA -1.522 53.323 54.840 0.008 0.000 0.920 84 L CB 0.064 42.130 42.059 0.011 0.000 1.529 84 L HN 0.515 nan 8.230 nan 0.000 0.399 85 A N 0.000 122.824 122.820 0.006 0.000 2.254 85 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 85 A CA 0.000 52.040 52.037 0.005 0.000 0.836 85 A CB 0.000 19.002 19.000 0.004 0.000 0.831 85 A HN 0.000 nan 8.150 nan 0.000 0.486