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 2uxc_1_O DATA FIRST_RESID 2 DATA SEQUENCE PITKEEKQKV IQEFARFPGD TGSTEVQVAL LTLRINRLSE HLKVHKKDHH DATA SEQUENCE SHRGLLMMVG QRRRLLRYLQ REDPERYRAL IEKLGIRG 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.282 177.300 -0.030 0.000 1.155 2 P CA 0.000 63.076 63.100 -0.040 0.000 0.800 2 P CB 0.000 31.677 31.700 -0.038 0.000 0.726 3 I N 1.111 121.661 120.570 -0.032 0.000 2.291 3 I HA 0.325 4.495 4.170 0.000 0.000 0.290 3 I C 0.799 176.903 176.117 -0.022 0.000 1.050 3 I CA -0.001 61.283 61.300 -0.027 0.000 1.245 3 I CB 0.800 38.781 38.000 -0.032 0.000 1.405 3 I HN 0.430 nan 8.210 nan 0.000 0.478 4 T N 2.221 116.766 114.554 -0.016 0.000 2.918 4 T HA 0.216 4.566 4.350 0.000 0.000 0.302 4 T C 1.251 175.944 174.700 -0.012 0.000 1.045 4 T CA -0.605 61.488 62.100 -0.013 0.000 1.114 4 T CB 0.904 69.767 68.868 -0.009 0.000 0.965 4 T HN 0.541 nan 8.240 nan 0.000 0.540 5 K N 1.230 121.624 120.400 -0.011 0.000 2.089 5 K HA -0.207 4.113 4.320 0.000 0.000 0.210 5 K C 2.401 178.997 176.600 -0.006 0.000 1.048 5 K CA 2.033 58.315 56.287 -0.009 0.000 0.926 5 K CB -0.139 32.356 32.500 -0.008 0.000 0.714 5 K HN 0.815 nan 8.250 nan 0.000 0.448 6 E N 1.616 121.813 120.200 -0.004 0.000 2.017 6 E HA -0.226 4.124 4.350 0.000 0.000 0.193 6 E C 1.891 178.492 176.600 0.001 0.000 0.997 6 E CA 1.369 57.769 56.400 0.000 0.000 0.804 6 E CB -0.573 29.128 29.700 0.001 0.000 0.757 6 E HN 0.408 nan 8.360 nan 0.000 0.448 7 E N 1.386 121.585 120.200 -0.000 0.000 2.065 7 E HA -0.236 4.114 4.350 0.000 0.000 0.201 7 E C 2.194 178.794 176.600 -0.001 0.000 1.016 7 E CA 1.930 58.330 56.400 0.001 0.000 0.818 7 E CB -0.165 29.533 29.700 -0.004 0.000 0.749 7 E HN 0.248 nan 8.360 nan 0.000 0.453 8 K N 0.424 120.819 120.400 -0.008 0.000 1.991 8 K HA -0.261 4.059 4.320 0.000 0.000 0.212 8 K C 2.349 178.946 176.600 -0.006 0.000 1.049 8 K CA 1.565 57.843 56.287 -0.014 0.000 0.932 8 K CB 0.033 32.522 32.500 -0.019 0.000 0.717 8 K HN -0.011 nan 8.250 nan 0.000 0.441 9 Q N 1.083 120.882 119.800 -0.002 0.000 2.047 9 Q HA -0.265 4.075 4.340 0.000 0.000 0.211 9 Q C 2.029 178.039 176.000 0.017 0.000 1.005 9 Q CA 2.008 57.813 55.803 0.004 0.000 0.866 9 Q CB -0.603 28.138 28.738 0.004 0.000 0.938 9 Q HN 0.216 nan 8.270 nan 0.000 0.414 10 K N 0.590 121.002 120.400 0.020 0.000 2.127 10 K HA -0.166 4.154 4.320 0.000 0.000 0.212 10 K C 1.913 178.551 176.600 0.063 0.000 1.050 10 K CA 1.833 58.140 56.287 0.033 0.000 0.929 10 K CB -0.705 31.813 32.500 0.029 0.000 0.715 10 K HN 0.121 nan 8.250 nan 0.000 0.457 11 V N 0.899 120.849 119.914 0.061 0.000 2.343 11 V HA -0.220 3.900 4.120 0.000 0.000 0.247 11 V C 2.354 178.531 176.094 0.137 0.000 1.051 11 V CA 2.036 64.396 62.300 0.101 0.000 1.036 11 V CB -0.430 31.394 31.823 0.001 0.000 0.654 11 V HN 0.300 nan 8.190 nan 0.000 0.451 12 I N -0.212 120.393 120.570 0.059 0.000 2.142 12 I HA -0.314 3.856 4.170 0.000 0.000 0.240 12 I C 2.697 178.853 176.117 0.066 0.000 1.078 12 I CA 1.665 62.992 61.300 0.047 0.000 1.343 12 I CB -0.501 37.500 38.000 0.002 0.000 1.046 12 I HN 0.291 nan 8.210 nan 0.000 0.405 13 Q N 0.668 120.496 119.800 0.046 0.000 2.061 13 Q HA -0.269 4.071 4.340 0.000 0.000 0.204 13 Q C 2.063 178.085 176.000 0.037 0.000 0.984 13 Q CA 1.807 57.626 55.803 0.027 0.000 0.846 13 Q CB -0.330 28.419 28.738 0.018 0.000 0.902 13 Q HN 0.355 nan 8.270 nan 0.000 0.421 14 E N -0.391 119.853 120.200 0.073 0.000 2.187 14 E HA -0.199 4.151 4.350 0.000 0.000 0.199 14 E C 0.815 177.364 176.600 -0.084 0.000 1.004 14 E CA 1.471 57.891 56.400 0.033 0.000 0.813 14 E CB -0.117 29.670 29.700 0.145 0.000 0.736 14 E HN 0.414 nan 8.360 nan 0.000 0.468 15 F N -0.469 119.459 119.950 -0.037 0.000 2.680 15 F HA 0.483 5.010 4.527 0.000 0.000 0.290 15 F C 0.936 176.698 175.800 -0.063 0.000 1.114 15 F CA 0.246 58.221 58.000 -0.041 0.000 1.333 15 F CB -0.411 38.565 39.000 -0.039 0.000 1.091 15 F HN -0.015 nan 8.300 nan 0.000 0.606 16 A N 1.451 124.314 122.820 0.071 0.000 2.600 16 A HA -0.085 4.235 4.320 0.000 0.000 0.244 16 A C 1.505 179.024 177.584 -0.107 0.000 1.016 16 A CA -0.052 51.938 52.037 -0.078 0.000 0.778 16 A CB 0.129 19.050 19.000 -0.131 0.000 0.920 16 A HN 0.263 nan 8.150 nan 0.000 0.513 17 R N 0.872 121.268 120.500 -0.173 0.000 2.341 17 R HA -0.000 4.340 4.340 0.000 0.000 0.213 17 R C -0.323 176.047 176.300 0.116 0.000 1.082 17 R CA 1.124 57.207 56.100 -0.028 0.000 1.017 17 R CB -1.085 29.248 30.300 0.055 0.000 0.860 17 R HN 0.930 nan 8.270 nan 0.000 0.473 18 F N -4.398 115.568 119.950 0.027 0.000 2.843 18 F HA 0.339 4.866 4.527 0.000 0.000 0.323 18 F C -3.185 172.627 175.800 0.020 0.000 1.142 18 F CA -3.105 54.907 58.000 0.019 0.000 0.925 18 F CB 0.206 39.216 39.000 0.017 0.000 1.277 18 F HN -0.314 nan 8.300 nan 0.000 0.446 19 P HA 0.295 nan 4.420 nan 0.000 0.260 19 P C 0.769 178.215 177.300 0.243 0.000 1.172 19 P CA 2.574 65.792 63.100 0.196 0.000 0.760 19 P CB 0.437 32.237 31.700 0.166 0.000 0.773 20 G N 2.538 111.384 108.800 0.078 0.000 2.199 20 G HA2 -0.241 3.719 3.960 0.000 0.000 0.254 20 G HA3 -0.241 3.719 3.960 0.000 0.000 0.254 20 G C 0.192 175.064 174.900 -0.046 0.000 0.982 20 G CA 0.020 45.161 45.100 0.068 0.000 0.632 20 G HN 0.653 nan 8.290 nan 0.000 0.529 21 D N 1.384 121.586 120.400 -0.330 0.000 2.342 21 D HA 0.465 5.105 4.640 0.000 0.000 0.260 21 D C 1.759 177.908 176.300 -0.252 0.000 1.278 21 D CA 0.946 54.607 54.000 -0.567 0.000 0.910 21 D CB 0.590 40.687 40.800 -1.171 0.000 1.079 21 D HN 0.362 nan 8.370 nan 0.000 0.496 22 T N 0.037 114.507 114.554 -0.139 0.000 3.056 22 T HA 0.193 4.543 4.350 0.000 0.000 0.241 22 T C 1.472 176.133 174.700 -0.064 0.000 1.006 22 T CA 0.171 62.224 62.100 -0.079 0.000 1.115 22 T CB 0.145 68.988 68.868 -0.040 0.000 0.939 22 T HN 0.299 nan 8.240 nan 0.000 0.462 23 G N 2.469 111.238 108.800 -0.052 0.000 3.959 23 G HA2 0.437 4.397 3.960 0.000 0.000 0.298 23 G HA3 0.437 4.397 3.960 0.000 0.000 0.298 23 G C 0.189 175.079 174.900 -0.016 0.000 1.211 23 G CA -0.214 44.868 45.100 -0.031 0.000 1.001 23 G HN 0.665 nan 8.290 nan 0.000 0.561 24 S N -1.267 114.415 115.700 -0.030 0.000 2.632 24 S HA 0.317 4.787 4.470 0.000 0.000 0.271 24 S C 1.547 176.169 174.600 0.037 0.000 1.260 24 S CA 0.208 58.416 58.200 0.013 0.000 1.010 24 S CB 1.540 64.733 63.200 -0.012 0.000 0.965 24 S HN 0.005 nan 8.310 nan 0.000 0.534 25 T N 2.134 116.742 114.554 0.091 0.000 2.685 25 T HA -0.171 4.179 4.350 0.000 0.000 0.268 25 T C 1.473 176.219 174.700 0.077 0.000 1.034 25 T CA 2.381 64.548 62.100 0.111 0.000 1.149 25 T CB -0.613 68.380 68.868 0.209 0.000 0.860 25 T HN 0.787 nan 8.240 nan 0.000 0.449 26 E N 0.358 120.610 120.200 0.087 0.000 2.017 26 E HA -0.079 4.271 4.350 0.000 0.000 0.193 26 E C 2.420 179.036 176.600 0.026 0.000 0.997 26 E CA 0.917 57.382 56.400 0.108 0.000 0.804 26 E CB -0.652 29.158 29.700 0.183 0.000 0.757 26 E HN 0.228 nan 8.360 nan 0.000 0.448 27 V N 1.246 121.173 119.914 0.021 0.000 2.250 27 V HA -0.393 3.727 4.120 0.000 0.000 0.250 27 V C 2.301 178.329 176.094 -0.110 0.000 1.060 27 V CA 2.313 64.587 62.300 -0.044 0.000 1.030 27 V CB -0.780 31.020 31.823 -0.039 0.000 0.643 27 V HN 0.325 nan 8.190 nan 0.000 0.445 28 Q N -0.534 119.226 119.800 -0.065 0.000 2.014 28 Q HA -0.211 4.129 4.340 0.000 0.000 0.207 28 Q C 2.355 178.296 176.000 -0.098 0.000 0.993 28 Q CA 2.190 57.952 55.803 -0.068 0.000 0.850 28 Q CB -0.531 28.188 28.738 -0.033 0.000 0.916 28 Q HN 0.557 nan 8.270 nan 0.000 0.417 29 V N 1.079 120.941 119.914 -0.086 0.000 2.469 29 V HA -0.308 3.812 4.120 0.000 0.000 0.251 29 V C 2.243 178.203 176.094 -0.223 0.000 1.064 29 V CA 1.724 63.961 62.300 -0.104 0.000 1.066 29 V CB -1.064 30.731 31.823 -0.046 0.000 0.667 29 V HN 0.420 nan 8.190 nan 0.000 0.461 30 A N -0.103 122.479 122.820 -0.397 0.000 1.845 30 A HA -0.173 4.147 4.320 0.000 0.000 0.215 30 A C 2.110 179.465 177.584 -0.381 0.000 1.195 30 A CA 1.874 53.486 52.037 -0.707 0.000 0.616 30 A CB -0.689 17.532 19.000 -1.298 0.000 0.832 30 A HN 0.377 nan 8.150 nan 0.000 0.443 31 L N -0.351 120.712 121.223 -0.267 0.000 1.971 31 L HA -0.205 4.135 4.340 0.000 0.000 0.215 31 L C 2.603 179.399 176.870 -0.124 0.000 1.072 31 L CA 1.718 56.462 54.840 -0.160 0.000 0.758 31 L CB -1.141 40.849 42.059 -0.114 0.000 0.889 31 L HN 0.416 nan 8.230 nan 0.000 0.433 32 L N -1.189 119.968 121.223 -0.110 0.000 2.021 32 L HA -0.327 4.013 4.340 0.000 0.000 0.215 32 L C 2.350 179.172 176.870 -0.080 0.000 1.074 32 L CA 1.946 56.738 54.840 -0.081 0.000 0.760 32 L CB -0.718 41.301 42.059 -0.066 0.000 0.889 32 L HN 0.352 nan 8.230 nan 0.000 0.433 33 T N -0.123 114.368 114.554 -0.105 0.000 2.803 33 T HA -0.212 4.138 4.350 0.000 0.000 0.269 33 T C 1.831 176.485 174.700 -0.076 0.000 1.052 33 T CA 1.008 63.055 62.100 -0.090 0.000 1.136 33 T CB -0.125 68.672 68.868 -0.118 0.000 0.864 33 T HN 0.255 nan 8.240 nan 0.000 0.467 34 L N 0.593 121.761 121.223 -0.091 0.000 2.023 34 L HA -0.073 4.267 4.340 0.000 0.000 0.205 34 L C 2.807 179.648 176.870 -0.048 0.000 1.073 34 L CA 1.489 56.289 54.840 -0.066 0.000 0.745 34 L CB -0.228 41.786 42.059 -0.074 0.000 0.900 34 L HN 0.190 nan 8.230 nan 0.000 0.435 35 R N -0.006 120.462 120.500 -0.053 0.000 2.080 35 R HA -0.195 4.145 4.340 0.000 0.000 0.236 35 R C 2.172 178.452 176.300 -0.034 0.000 1.137 35 R CA 1.717 57.790 56.100 -0.045 0.000 0.943 35 R CB -0.555 29.715 30.300 -0.049 0.000 0.846 35 R HN 0.389 nan 8.270 nan 0.000 0.431 36 I N 1.265 121.814 120.570 -0.034 0.000 2.264 36 I HA -0.314 3.856 4.170 0.000 0.000 0.248 36 I C 1.725 177.838 176.117 -0.007 0.000 1.111 36 I CA 1.524 62.811 61.300 -0.022 0.000 1.382 36 I CB -0.451 37.534 38.000 -0.026 0.000 1.060 36 I HN 0.316 nan 8.210 nan 0.000 0.418 37 N N -0.058 118.635 118.700 -0.011 0.000 2.216 37 N HA -0.109 4.631 4.740 0.000 0.000 0.183 37 N C 1.950 177.467 175.510 0.012 0.000 1.017 37 N CA 0.445 53.495 53.050 0.001 0.000 0.861 37 N CB 0.094 38.578 38.487 -0.005 0.000 0.986 37 N HN 0.212 nan 8.380 nan 0.000 0.428 38 R N 1.419 121.920 120.500 0.003 0.000 2.070 38 R HA -0.049 4.291 4.340 0.000 0.000 0.232 38 R C 2.185 178.507 176.300 0.037 0.000 1.138 38 R CA 0.666 56.772 56.100 0.009 0.000 0.936 38 R CB -1.405 28.886 30.300 -0.016 0.000 0.839 38 R HN 0.267 nan 8.270 nan 0.000 0.429 39 L N 1.034 122.271 121.223 0.023 0.000 2.079 39 L HA -0.151 4.189 4.340 0.000 0.000 0.210 39 L C 2.121 179.059 176.870 0.114 0.000 1.081 39 L CA 1.724 56.601 54.840 0.062 0.000 0.752 39 L CB -0.671 41.399 42.059 0.019 0.000 0.896 39 L HN 0.166 nan 8.230 nan 0.000 0.433 40 S N -0.514 115.228 115.700 0.069 0.000 2.368 40 S HA -0.206 4.264 4.470 0.000 0.000 0.224 40 S C 1.764 176.406 174.600 0.069 0.000 1.029 40 S CA 1.464 59.705 58.200 0.068 0.000 0.988 40 S CB 0.043 63.269 63.200 0.043 0.000 0.838 40 S HN 0.483 nan 8.310 nan 0.000 0.462 41 E N 0.323 120.565 120.200 0.068 0.000 2.106 41 E HA -0.134 4.216 4.350 0.000 0.000 0.192 41 E C 1.742 178.394 176.600 0.086 0.000 0.984 41 E CA 1.426 57.864 56.400 0.063 0.000 0.806 41 E CB -0.373 29.360 29.700 0.055 0.000 0.750 41 E HN 0.723 nan 8.360 nan 0.000 0.458 42 H N -0.144 118.932 119.070 0.010 0.000 2.353 42 H HA -0.021 4.535 4.556 0.000 0.000 0.300 42 H C 1.595 176.948 175.328 0.042 0.000 1.090 42 H CA 1.814 57.855 56.048 -0.012 0.000 1.327 42 H CB -0.162 29.555 29.762 -0.076 0.000 1.383 42 H HN 0.186 nan 8.280 nan 0.000 0.508 43 L N 0.007 121.200 121.223 -0.050 0.000 2.552 43 L HA -0.021 4.319 4.340 0.000 0.000 0.227 43 L C 2.151 178.994 176.870 -0.046 0.000 1.146 43 L CA 0.634 55.428 54.840 -0.076 0.000 0.858 43 L CB -0.185 41.910 42.059 0.059 0.000 0.969 43 L HN 0.268 nan 8.230 nan 0.000 0.451 44 K N -0.295 120.095 120.400 -0.016 0.000 2.103 44 K HA 0.006 4.326 4.320 0.000 0.000 0.204 44 K C 0.753 177.335 176.600 -0.030 0.000 1.052 44 K CA 0.609 56.889 56.287 -0.012 0.000 0.945 44 K CB 0.180 32.684 32.500 0.006 0.000 0.722 44 K HN 0.077 nan 8.250 nan 0.000 0.443 45 V N 0.536 120.442 119.914 -0.012 0.000 3.234 45 V HA 0.078 4.198 4.120 0.000 0.000 0.317 45 V C -0.144 175.929 176.094 -0.035 0.000 1.081 45 V CA -0.695 61.580 62.300 -0.041 0.000 1.037 45 V CB 0.995 32.852 31.823 0.058 0.000 1.148 45 V HN 0.476 nan 8.190 nan 0.000 0.453 46 H N -0.518 118.432 119.070 -0.200 0.000 2.626 46 H HA -0.168 4.388 4.556 0.000 0.000 0.317 46 H C 0.990 176.175 175.328 -0.238 0.000 1.140 46 H CA 0.807 56.713 56.048 -0.237 0.000 1.134 46 H CB -1.653 27.874 29.762 -0.393 0.000 1.486 46 H HN 0.677 nan 8.280 nan 0.000 0.417 47 K N 0.355 120.682 120.400 -0.121 0.000 2.519 47 K HA -0.089 4.231 4.320 0.000 0.000 0.196 47 K C 1.376 177.813 176.600 -0.273 0.000 1.041 47 K CA 1.113 57.311 56.287 -0.148 0.000 0.954 47 K CB 0.109 32.544 32.500 -0.107 0.000 0.774 47 K HN 0.434 nan 8.250 nan 0.000 0.480 48 K N 0.602 120.851 120.400 -0.252 0.000 2.374 48 K HA -0.015 4.305 4.320 0.000 0.000 0.196 48 K C 0.307 176.690 176.600 -0.362 0.000 1.023 48 K CA 0.040 56.101 56.287 -0.377 0.000 1.103 48 K CB 0.429 32.866 32.500 -0.105 0.000 0.848 48 K HN -0.035 nan 8.250 nan 0.000 0.528 49 D N 1.244 121.532 120.400 -0.186 0.000 2.885 49 D HA -0.045 4.595 4.640 0.000 0.000 0.234 49 D C 0.866 177.199 176.300 0.055 0.000 1.129 49 D CA 0.218 54.219 54.000 0.001 0.000 0.991 49 D CB -0.120 40.740 40.800 0.099 0.000 1.137 49 D HN 0.209 nan 8.370 nan 0.000 0.459 50 H N 0.384 119.563 119.070 0.182 0.000 2.289 50 H HA -0.191 4.365 4.556 0.000 0.000 0.294 50 H C 1.304 176.771 175.328 0.231 0.000 1.095 50 H CA 1.657 57.814 56.048 0.182 0.000 1.256 50 H CB -0.253 29.585 29.762 0.126 0.000 1.359 50 H HN 0.515 nan 8.280 nan 0.000 0.487 51 H N 0.462 119.660 119.070 0.213 0.000 2.292 51 H HA -0.123 4.433 4.556 0.000 0.000 0.292 51 H C 2.573 177.970 175.328 0.116 0.000 1.100 51 H CA 1.810 57.941 56.048 0.137 0.000 1.238 51 H CB -0.402 29.417 29.762 0.095 0.000 1.355 51 H HN 0.183 nan 8.280 nan 0.000 0.484 52 S N -0.664 115.188 115.700 0.253 0.000 2.399 52 S HA -0.208 4.263 4.470 0.000 0.000 0.231 52 S C 2.022 176.711 174.600 0.148 0.000 1.022 52 S CA 1.056 59.352 58.200 0.160 0.000 0.983 52 S CB -0.313 62.984 63.200 0.161 0.000 0.803 52 S HN 0.621 nan 8.310 nan 0.000 0.480 53 H N 1.676 120.809 119.070 0.105 0.000 2.421 53 H HA -0.017 4.539 4.556 0.000 0.000 0.298 53 H C 2.379 177.743 175.328 0.059 0.000 1.087 53 H CA 1.549 57.644 56.048 0.079 0.000 1.330 53 H CB -0.039 29.777 29.762 0.090 0.000 1.388 53 H HN 0.335 nan 8.280 nan 0.000 0.526 54 R N 0.213 120.735 120.500 0.037 0.000 2.062 54 R HA -0.077 4.263 4.340 0.000 0.000 0.231 54 R C 2.720 178.973 176.300 -0.078 0.000 1.136 54 R CA 1.490 57.567 56.100 -0.038 0.000 0.948 54 R CB -0.724 29.580 30.300 0.007 0.000 0.845 54 R HN 0.333 nan 8.270 nan 0.000 0.430 55 G N 1.634 110.417 108.800 -0.028 0.000 2.503 55 G HA2 -0.324 3.636 3.960 0.000 0.000 0.221 55 G HA3 -0.324 3.636 3.960 0.000 0.000 0.221 55 G C 1.284 176.143 174.900 -0.068 0.000 1.131 55 G CA 1.102 46.182 45.100 -0.034 0.000 0.756 55 G HN 0.353 nan 8.290 nan 0.000 0.572 56 L N 0.022 121.181 121.223 -0.105 0.000 1.961 56 L HA 0.081 4.421 4.340 0.000 0.000 0.210 56 L C 2.555 179.329 176.870 -0.160 0.000 1.072 56 L CA 1.560 56.323 54.840 -0.128 0.000 0.749 56 L CB -0.940 41.025 42.059 -0.156 0.000 0.889 56 L HN 0.133 nan 8.230 nan 0.000 0.432 57 L N -0.560 120.500 121.223 -0.272 0.000 2.123 57 L HA -0.316 4.024 4.340 0.000 0.000 0.217 57 L C 2.488 179.299 176.870 -0.099 0.000 1.081 57 L CA 2.311 57.031 54.840 -0.199 0.000 0.772 57 L CB -0.640 41.290 42.059 -0.216 0.000 0.890 57 L HN 0.415 nan 8.230 nan 0.000 0.437 58 M N -2.728 116.821 119.600 -0.085 0.000 2.156 58 M HA -0.199 4.281 4.480 0.000 0.000 0.264 58 M C 2.256 178.529 176.300 -0.045 0.000 1.067 58 M CA 1.531 56.799 55.300 -0.053 0.000 1.131 58 M CB -0.347 32.226 32.600 -0.045 0.000 1.368 58 M HN 0.235 nan 8.290 nan 0.000 0.416 59 M N -0.184 119.385 119.600 -0.051 0.000 2.086 59 M HA -0.156 4.324 4.480 0.000 0.000 0.261 59 M C 2.198 178.476 176.300 -0.036 0.000 1.067 59 M CA 1.255 56.529 55.300 -0.042 0.000 1.116 59 M CB -0.557 32.016 32.600 -0.045 0.000 1.348 59 M HN 0.082 nan 8.290 nan 0.000 0.407 60 V N 0.418 120.308 119.914 -0.040 0.000 2.469 60 V HA -0.211 3.909 4.120 0.000 0.000 0.251 60 V C 2.468 178.553 176.094 -0.015 0.000 1.064 60 V CA 2.105 64.389 62.300 -0.026 0.000 1.066 60 V CB -1.612 30.193 31.823 -0.031 0.000 0.667 60 V HN 0.645 nan 8.190 nan 0.000 0.461 61 G N -1.016 107.771 108.800 -0.021 0.000 2.424 61 G HA2 -0.290 3.670 3.960 0.000 0.000 0.214 61 G HA3 -0.290 3.670 3.960 0.000 0.000 0.214 61 G C 1.449 176.345 174.900 -0.007 0.000 1.202 61 G CA 0.865 45.958 45.100 -0.011 0.000 0.793 61 G HN 0.456 nan 8.290 nan 0.000 0.534 62 Q N 0.486 120.277 119.800 -0.015 0.000 2.133 62 Q HA -0.162 4.178 4.340 0.000 0.000 0.208 62 Q C 2.454 178.451 176.000 -0.004 0.000 0.991 62 Q CA 2.169 57.963 55.803 -0.014 0.000 0.867 62 Q CB -0.405 28.319 28.738 -0.023 0.000 0.911 62 Q HN 0.538 nan 8.270 nan 0.000 0.417 63 R N -0.327 120.170 120.500 -0.005 0.000 2.070 63 R HA -0.155 4.185 4.340 0.000 0.000 0.233 63 R C 2.336 178.656 176.300 0.034 0.000 1.137 63 R CA 1.932 58.035 56.100 0.006 0.000 0.945 63 R CB -0.228 30.069 30.300 -0.005 0.000 0.845 63 R HN 0.426 nan 8.270 nan 0.000 0.430 64 R N -0.370 120.151 120.500 0.035 0.000 2.148 64 R HA -0.110 4.230 4.340 0.000 0.000 0.227 64 R C 2.214 178.549 176.300 0.059 0.000 1.103 64 R CA 1.298 57.432 56.100 0.057 0.000 0.983 64 R CB -0.456 29.872 30.300 0.047 0.000 0.874 64 R HN 0.136 nan 8.270 nan 0.000 0.451 65 R N 1.189 121.713 120.500 0.039 0.000 2.081 65 R HA 0.008 4.348 4.340 0.000 0.000 0.235 65 R C 2.263 178.602 176.300 0.066 0.000 1.131 65 R CA 1.248 57.370 56.100 0.037 0.000 0.960 65 R CB -0.208 30.098 30.300 0.010 0.000 0.856 65 R HN 0.233 nan 8.270 nan 0.000 0.436 66 L N -0.117 121.147 121.223 0.068 0.000 1.988 66 L HA -0.167 4.173 4.340 0.000 0.000 0.207 66 L C 2.311 179.292 176.870 0.186 0.000 1.071 66 L CA 1.185 56.093 54.840 0.113 0.000 0.744 66 L CB -0.567 41.538 42.059 0.077 0.000 0.893 66 L HN 0.233 nan 8.230 nan 0.000 0.433 67 L N -0.228 121.094 121.223 0.165 0.000 2.051 67 L HA -0.299 4.041 4.340 0.000 0.000 0.214 67 L C 2.880 179.856 176.870 0.176 0.000 1.076 67 L CA 1.453 56.441 54.840 0.247 0.000 0.758 67 L CB -0.575 41.652 42.059 0.279 0.000 0.890 67 L HN 0.323 nan 8.230 nan 0.000 0.433 68 R N -0.768 119.795 120.500 0.104 0.000 2.081 68 R HA -0.252 4.088 4.340 0.000 0.000 0.235 68 R C 2.489 178.808 176.300 0.032 0.000 1.131 68 R CA 1.842 57.950 56.100 0.013 0.000 0.960 68 R CB -0.457 29.863 30.300 0.033 0.000 0.856 68 R HN 0.310 nan 8.270 nan 0.000 0.436 69 Y N 0.990 121.278 120.300 -0.020 0.000 2.145 69 Y HA -0.254 4.296 4.550 0.000 0.000 0.286 69 Y C 2.018 177.910 175.900 -0.014 0.000 1.145 69 Y CA 1.453 59.545 58.100 -0.014 0.000 1.148 69 Y CB -0.481 37.983 38.460 0.006 0.000 0.981 69 Y HN 0.053 nan 8.280 nan 0.000 0.507 70 L N 1.047 122.255 121.223 -0.025 0.000 1.970 70 L HA -0.295 4.045 4.340 0.000 0.000 0.212 70 L C 2.411 179.186 176.870 -0.159 0.000 1.071 70 L CA 2.582 57.363 54.840 -0.098 0.000 0.751 70 L CB -1.422 40.734 42.059 0.161 0.000 0.889 70 L HN 0.486 nan 8.230 nan 0.000 0.432 71 Q N -0.295 119.339 119.800 -0.276 0.000 2.368 71 Q HA -0.261 4.079 4.340 0.000 0.000 0.210 71 Q C 2.056 177.869 176.000 -0.312 0.000 0.982 71 Q CA 1.517 56.988 55.803 -0.553 0.000 0.884 71 Q CB 0.036 28.011 28.738 -1.272 0.000 0.933 71 Q HN 0.434 nan 8.270 nan 0.000 0.460 72 R N -0.885 119.466 120.500 -0.247 0.000 2.265 72 R HA 0.014 4.354 4.340 0.000 0.000 0.194 72 R C 0.962 177.147 176.300 -0.193 0.000 0.931 72 R CA 0.446 56.437 56.100 -0.181 0.000 1.032 72 R CB 0.562 30.791 30.300 -0.119 0.000 0.980 72 R HN 0.119 nan 8.270 nan 0.000 0.497 73 E N -0.341 119.689 120.200 -0.282 0.000 2.434 73 E HA 0.068 4.418 4.350 0.000 0.000 0.207 73 E C -0.458 176.041 176.600 -0.168 0.000 0.929 73 E CA 0.328 56.562 56.400 -0.278 0.000 1.001 73 E CB 0.945 30.322 29.700 -0.539 0.000 1.016 73 E HN 0.155 nan 8.360 nan 0.000 0.502 74 D N 0.109 120.430 120.400 -0.132 0.000 3.250 74 D HA 0.048 4.688 4.640 0.000 0.000 0.252 74 D C -2.132 174.169 176.300 0.002 0.000 1.342 74 D CA -1.127 52.842 54.000 -0.052 0.000 0.807 74 D CB 0.928 41.707 40.800 -0.036 0.000 1.449 74 D HN -0.189 nan 8.370 nan 0.000 0.610 75 P HA -0.217 nan 4.420 nan 0.000 0.219 75 P C 1.101 178.479 177.300 0.130 0.000 1.144 75 P CA 1.023 64.157 63.100 0.056 0.000 0.806 75 P CB 0.720 32.422 31.700 0.004 0.000 0.771 76 E N 1.100 121.344 120.200 0.073 0.000 2.006 76 E HA -0.143 4.207 4.350 0.000 0.000 0.192 76 E C 2.302 178.947 176.600 0.074 0.000 0.993 76 E CA 1.339 57.776 56.400 0.062 0.000 0.808 76 E CB -0.774 28.947 29.700 0.034 0.000 0.764 76 E HN 0.064 nan 8.360 nan 0.000 0.449 77 R N -0.749 119.794 120.500 0.071 0.000 2.117 77 R HA -0.206 4.134 4.340 0.000 0.000 0.243 77 R C 2.444 178.805 176.300 0.102 0.000 1.143 77 R CA 1.560 57.703 56.100 0.072 0.000 0.968 77 R CB -0.738 29.603 30.300 0.069 0.000 0.863 77 R HN 0.331 nan 8.270 nan 0.000 0.444 78 Y N 1.722 122.024 120.300 0.004 0.000 2.036 78 Y HA -0.254 4.296 4.550 0.000 0.000 0.273 78 Y C 2.305 178.217 175.900 0.020 0.000 1.135 78 Y CA 1.603 59.710 58.100 0.011 0.000 1.106 78 Y CB -0.318 38.140 38.460 -0.004 0.000 0.976 78 Y HN -0.167 nan 8.280 nan 0.000 0.483 79 R N 0.070 120.570 120.500 -0.000 0.000 2.170 79 R HA -0.181 4.159 4.340 0.000 0.000 0.242 79 R C 2.391 178.627 176.300 -0.106 0.000 1.145 79 R CA 1.073 57.108 56.100 -0.109 0.000 0.984 79 R CB -0.540 29.788 30.300 0.047 0.000 0.869 79 R HN 0.520 nan 8.270 nan 0.000 0.455 80 A N 0.858 123.649 122.820 -0.048 0.000 1.874 80 A HA -0.076 4.244 4.320 0.000 0.000 0.214 80 A C 2.073 179.633 177.584 -0.040 0.000 1.189 80 A CA 0.670 52.687 52.037 -0.035 0.000 0.615 80 A CB -0.438 18.557 19.000 -0.008 0.000 0.830 80 A HN 0.277 nan 8.150 nan 0.000 0.443 81 L N -0.203 121.001 121.223 -0.032 0.000 2.017 81 L HA -0.182 4.158 4.340 0.000 0.000 0.208 81 L C 2.449 179.309 176.870 -0.016 0.000 1.073 81 L CA 1.587 56.444 54.840 0.028 0.000 0.745 81 L CB -0.331 41.755 42.059 0.044 0.000 0.894 81 L HN 0.438 nan 8.230 nan 0.000 0.432 82 I N -0.228 120.238 120.570 -0.173 0.000 2.076 82 I HA -0.376 3.794 4.170 0.000 0.000 0.237 82 I C 2.556 178.623 176.117 -0.083 0.000 1.059 82 I CA 1.811 63.003 61.300 -0.180 0.000 1.317 82 I CB -0.641 37.153 38.000 -0.343 0.000 1.037 82 I HN 0.397 nan 8.210 nan 0.000 0.398 83 E N 1.491 121.638 120.200 -0.089 0.000 2.136 83 E HA -0.358 3.992 4.350 0.000 0.000 0.208 83 E C 2.169 178.759 176.600 -0.017 0.000 1.035 83 E CA 2.148 58.520 56.400 -0.047 0.000 0.838 83 E CB -0.069 29.604 29.700 -0.045 0.000 0.748 83 E HN 0.368 nan 8.360 nan 0.000 0.459 84 K N 0.199 120.598 120.400 -0.002 0.000 1.973 84 K HA -0.096 4.224 4.320 0.000 0.000 0.212 84 K C 2.306 178.968 176.600 0.103 0.000 1.047 84 K CA 1.327 57.631 56.287 0.028 0.000 0.937 84 K CB -0.199 32.303 32.500 0.003 0.000 0.721 84 K HN 0.179 nan 8.250 nan 0.000 0.440 85 L N 0.776 122.094 121.223 0.158 0.000 2.633 85 L HA -0.001 4.339 4.340 0.000 0.000 0.235 85 L C 0.705 177.602 176.870 0.046 0.000 1.163 85 L CA 0.529 55.445 54.840 0.127 0.000 0.859 85 L CB -0.556 41.544 42.059 0.067 0.000 0.973 85 L HN 0.642 nan 8.230 nan 0.000 0.451 86 G N 1.527 110.341 108.800 0.025 0.000 2.393 86 G HA2 -0.301 3.659 3.960 0.000 0.000 0.299 86 G HA3 -0.301 3.659 3.960 0.000 0.000 0.299 86 G C 0.106 175.004 174.900 -0.004 0.000 0.990 86 G CA -0.019 45.084 45.100 0.005 0.000 1.118 86 G HN 0.364 nan 8.290 nan 0.000 0.513 87 I N 0.395 120.954 120.570 -0.019 0.000 2.322 87 I HA 0.284 4.454 4.170 0.000 0.000 0.292 87 I C 1.455 177.563 176.117 -0.014 0.000 1.060 87 I CA -0.580 60.709 61.300 -0.018 0.000 1.309 87 I CB 0.505 38.489 38.000 -0.027 0.000 1.415 87 I HN 0.614 nan 8.210 nan 0.000 0.492 88 R N 3.964 124.464 120.500 -0.001 0.000 3.923 88 R HA -0.195 4.145 4.340 0.000 0.000 0.400 88 R C 0.446 176.748 176.300 0.003 0.000 0.241 88 R CA 0.983 57.087 56.100 0.006 0.000 1.284 88 R CB -1.581 28.728 30.300 0.015 0.000 1.006 88 R HN 0.881 nan 8.270 nan 0.000 0.559 89 G N 0.000 108.805 108.800 0.008 0.000 5.446 89 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 89 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 89 G CA 0.000 45.104 45.100 0.007 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925