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 1pug_1_A DATA FIRST_RESID 11 DATA SEQUENCE MKQAQQMQEK MQKMQEEIAQ LEVTGESGAG LVKVTINGAH NCRRVEIDPS DATA SEQUENCE LLEDDKEMLE DLVAAAFNDA ARRIEETQKE KMASVSSGMQ LPPG 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 11 M HA 0.000 nan 4.480 nan 0.000 0.227 11 M C 0.000 176.300 176.300 -0.000 0.000 1.140 11 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 11 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 12 K N 1.397 121.797 120.400 -0.000 0.000 2.373 12 K HA 0.261 4.581 4.320 -0.000 0.000 0.202 12 K C 0.500 177.100 176.600 -0.000 0.000 1.025 12 K CA 0.821 57.108 56.287 -0.000 0.000 1.115 12 K CB 0.755 33.255 32.500 -0.000 0.000 0.858 12 K HN 0.587 nan 8.250 nan 0.000 0.525 13 Q N -2.788 117.011 119.800 -0.000 0.000 1.982 13 Q HA 0.312 4.652 4.340 -0.000 0.000 0.208 13 Q C 0.526 176.526 176.000 -0.000 0.000 0.751 13 Q CA 0.154 55.957 55.803 -0.000 0.000 0.914 13 Q CB 0.836 29.574 28.738 -0.000 0.000 1.207 13 Q HN 0.088 nan 8.270 nan 0.000 0.433 14 A N 0.261 123.081 122.820 -0.000 0.000 2.704 14 A HA 0.195 4.514 4.320 -0.000 0.000 0.260 14 A C 1.369 178.953 177.584 -0.000 0.000 1.144 14 A CA 0.387 52.424 52.037 -0.000 0.000 0.985 14 A CB 0.326 19.326 19.000 -0.000 0.000 1.256 14 A HN 0.191 nan 8.150 nan 0.000 0.598 15 Q N 0.050 119.850 119.800 -0.000 0.000 2.134 15 Q HA -0.008 4.332 4.340 -0.000 0.000 0.195 15 Q C 1.015 177.014 176.000 -0.001 0.000 0.958 15 Q CA 1.199 57.002 55.803 -0.000 0.000 0.840 15 Q CB -0.084 28.653 28.738 -0.000 0.000 0.918 15 Q HN 0.600 nan 8.270 nan 0.000 0.467 16 Q N -0.160 119.640 119.800 -0.001 0.000 2.307 16 Q HA 0.038 4.378 4.340 -0.000 0.000 0.216 16 Q C 1.044 177.044 176.000 -0.001 0.000 0.931 16 Q CA 0.125 55.928 55.803 -0.001 0.000 0.953 16 Q CB 0.279 29.017 28.738 -0.001 0.000 1.006 16 Q HN 0.365 nan 8.270 nan 0.000 0.472 17 M N -0.149 119.451 119.600 -0.001 0.000 2.556 17 M HA -0.076 4.403 4.480 -0.000 0.000 0.259 17 M C 2.001 178.301 176.300 -0.001 0.000 1.175 17 M CA 1.357 56.657 55.300 -0.001 0.000 1.202 17 M CB -0.365 32.235 32.600 -0.000 0.000 1.298 17 M HN 0.337 nan 8.290 nan 0.000 0.492 18 Q N 0.289 120.088 119.800 -0.001 0.000 2.181 18 Q HA -0.189 4.150 4.340 -0.000 0.000 0.205 18 Q C 1.077 177.076 176.000 -0.001 0.000 0.980 18 Q CA 1.352 57.154 55.803 -0.001 0.000 0.862 18 Q CB 0.156 28.894 28.738 -0.001 0.000 0.905 18 Q HN 0.427 nan 8.270 nan 0.000 0.429 19 E N -0.097 120.102 120.200 -0.001 0.000 2.340 19 E HA -0.027 4.323 4.350 -0.000 0.000 0.194 19 E C 1.649 178.248 176.600 -0.002 0.000 0.996 19 E CA 0.297 56.696 56.400 -0.002 0.000 0.869 19 E CB 0.217 29.916 29.700 -0.001 0.000 0.835 19 E HN 0.107 nan 8.360 nan 0.000 0.493 20 K N 0.374 120.773 120.400 -0.002 0.000 2.155 20 K HA 0.010 4.330 4.320 -0.000 0.000 0.203 20 K C 1.833 178.432 176.600 -0.002 0.000 1.052 20 K CA 0.538 56.824 56.287 -0.002 0.000 0.948 20 K CB -0.057 32.442 32.500 -0.002 0.000 0.728 20 K HN -0.028 nan 8.250 nan 0.000 0.448 21 M N 0.610 120.209 119.600 -0.002 0.000 2.099 21 M HA -0.116 4.364 4.480 -0.000 0.000 0.262 21 M C 2.069 178.366 176.300 -0.004 0.000 1.067 21 M CA 1.576 56.874 55.300 -0.003 0.000 1.124 21 M CB -0.743 31.856 32.600 -0.002 0.000 1.353 21 M HN 0.206 nan 8.290 nan 0.000 0.410 22 Q N 0.035 119.833 119.800 -0.004 0.000 2.077 22 Q HA -0.216 4.124 4.340 -0.000 0.000 0.206 22 Q C 1.765 177.762 176.000 -0.005 0.000 0.989 22 Q CA 1.964 57.764 55.803 -0.004 0.000 0.853 22 Q CB 0.035 28.771 28.738 -0.004 0.000 0.907 22 Q HN 0.387 nan 8.270 nan 0.000 0.418 23 K N -0.060 120.337 120.400 -0.005 0.000 2.147 23 K HA -0.159 4.161 4.320 -0.000 0.000 0.205 23 K C 2.023 178.619 176.600 -0.007 0.000 1.049 23 K CA 1.251 57.535 56.287 -0.005 0.000 0.936 23 K CB -0.356 32.142 32.500 -0.004 0.000 0.722 23 K HN 0.427 nan 8.250 nan 0.000 0.446 24 M N 1.184 120.780 119.600 -0.006 0.000 2.156 24 M HA -0.173 4.307 4.480 -0.000 0.000 0.264 24 M C 2.042 178.336 176.300 -0.010 0.000 1.067 24 M CA 1.483 56.779 55.300 -0.007 0.000 1.131 24 M CB -0.036 32.560 32.600 -0.005 0.000 1.368 24 M HN 0.112 nan 8.290 nan 0.000 0.416 25 Q N 0.331 120.124 119.800 -0.011 0.000 2.112 25 Q HA -0.242 4.098 4.340 -0.000 0.000 0.206 25 Q C 1.695 177.684 176.000 -0.018 0.000 0.987 25 Q CA 2.359 58.153 55.803 -0.015 0.000 0.858 25 Q CB -0.117 28.613 28.738 -0.013 0.000 0.905 25 Q HN 0.604 nan 8.270 nan 0.000 0.420 26 E N 0.145 120.336 120.200 -0.014 0.000 2.150 26 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 26 E C 1.839 178.430 176.600 -0.015 0.000 0.985 26 E CA 0.928 57.320 56.400 -0.014 0.000 0.814 26 E CB 0.031 29.725 29.700 -0.010 0.000 0.752 26 E HN 0.394 nan 8.360 nan 0.000 0.466 27 E N 0.640 120.832 120.200 -0.013 0.000 2.072 27 E HA -0.161 4.189 4.350 -0.000 0.000 0.191 27 E C 2.103 178.693 176.600 -0.017 0.000 0.985 27 E CA 0.719 57.112 56.400 -0.012 0.000 0.801 27 E CB -0.022 29.672 29.700 -0.009 0.000 0.750 27 E HN 0.240 nan 8.360 nan 0.000 0.452 28 I N 1.140 121.698 120.570 -0.021 0.000 2.113 28 I HA -0.303 3.867 4.170 -0.000 0.000 0.238 28 I C 2.566 178.657 176.117 -0.043 0.000 1.070 28 I CA 1.049 62.331 61.300 -0.030 0.000 1.332 28 I CB -0.363 37.617 38.000 -0.033 0.000 1.044 28 I HN 0.092 nan 8.210 nan 0.000 0.402 29 A N 0.185 122.978 122.820 -0.046 0.000 1.971 29 A HA -0.275 4.044 4.320 -0.000 0.000 0.222 29 A C 2.081 179.641 177.584 -0.039 0.000 1.182 29 A CA 1.793 53.799 52.037 -0.052 0.000 0.649 29 A CB -0.557 18.420 19.000 -0.039 0.000 0.818 29 A HN 0.567 nan 8.150 nan 0.000 0.458 30 Q N -0.596 119.188 119.800 -0.027 0.000 2.403 30 Q HA 0.239 4.579 4.340 -0.000 0.000 0.203 30 Q C 0.100 176.091 176.000 -0.015 0.000 0.932 30 Q CA 0.009 55.801 55.803 -0.018 0.000 0.945 30 Q CB -0.187 28.543 28.738 -0.012 0.000 1.045 30 Q HN 0.645 nan 8.270 nan 0.000 0.511 31 L N 2.110 123.321 121.223 -0.019 0.000 2.436 31 L HA 0.105 4.445 4.340 -0.000 0.000 0.265 31 L C 0.599 177.463 176.870 -0.010 0.000 1.168 31 L CA 0.126 54.959 54.840 -0.013 0.000 0.815 31 L CB 0.400 42.450 42.059 -0.014 0.000 1.109 31 L HN 0.110 nan 8.230 nan 0.000 0.462 32 E N 0.953 121.152 120.200 -0.001 0.000 2.429 32 E HA 0.760 5.110 4.350 -0.000 0.000 0.276 32 E C -1.386 175.220 176.600 0.011 0.000 0.953 32 E CA -0.989 55.415 56.400 0.007 0.000 0.787 32 E CB 2.443 32.148 29.700 0.008 0.000 1.307 32 E HN 0.316 nan 8.360 nan 0.000 0.458 33 V N -2.591 117.335 119.914 0.019 0.000 3.181 33 V HA 0.757 4.877 4.120 -0.000 0.000 0.308 33 V C -0.865 175.238 176.094 0.015 0.000 1.214 33 V CA -0.709 61.602 62.300 0.018 0.000 1.053 33 V CB 1.964 33.803 31.823 0.027 0.000 1.069 33 V HN 0.740 nan 8.190 nan 0.000 0.441 34 T N 1.741 116.298 114.554 0.005 0.000 2.892 34 T HA 0.714 5.064 4.350 -0.000 0.000 0.311 34 T C 0.170 174.863 174.700 -0.013 0.000 1.033 34 T CA 0.173 62.268 62.100 -0.009 0.000 0.991 34 T CB 0.808 69.667 68.868 -0.015 0.000 0.981 34 T HN 1.362 nan 8.240 nan 0.000 0.457 35 G N 2.312 111.100 108.800 -0.020 0.000 2.476 35 G HA2 0.667 4.627 3.960 -0.000 0.000 0.286 35 G HA3 0.667 4.627 3.960 -0.000 0.000 0.286 35 G C -0.724 174.144 174.900 -0.054 0.000 1.177 35 G CA -0.485 44.600 45.100 -0.026 0.000 0.870 35 G HN 0.639 nan 8.290 nan 0.000 0.528 36 E N -0.826 119.349 120.200 -0.041 0.000 2.408 36 E HA 0.549 4.899 4.350 -0.000 0.000 0.275 36 E C -0.855 175.723 176.600 -0.037 0.000 0.935 36 E CA -0.834 55.538 56.400 -0.048 0.000 0.775 36 E CB 2.348 32.028 29.700 -0.033 0.000 1.277 36 E HN 0.598 nan 8.360 nan 0.000 0.455 37 S N -0.944 114.732 115.700 -0.040 0.000 2.599 37 S HA 0.679 5.149 4.470 -0.000 0.000 0.287 37 S C 0.559 175.146 174.600 -0.023 0.000 1.105 37 S CA -0.351 57.833 58.200 -0.025 0.000 0.899 37 S CB 1.606 64.792 63.200 -0.023 0.000 1.100 37 S HN 0.959 nan 8.310 nan 0.000 0.482 38 G N 0.453 109.244 108.800 -0.015 0.000 2.366 38 G HA2 0.144 4.104 3.960 -0.000 0.000 0.299 38 G HA3 0.144 4.104 3.960 -0.000 0.000 0.299 38 G C 0.881 175.773 174.900 -0.014 0.000 1.020 38 G CA 0.506 45.599 45.100 -0.012 0.000 1.026 38 G HN 2.389 nan 8.290 nan 0.000 0.512 39 A N -1.722 121.091 122.820 -0.013 0.000 2.750 39 A HA 0.286 4.606 4.320 -0.000 0.000 0.298 39 A C 2.541 180.115 177.584 -0.016 0.000 1.500 39 A CA 2.038 54.067 52.037 -0.013 0.000 0.891 39 A CB -1.169 17.826 19.000 -0.009 0.000 0.972 39 A HN 2.934 nan 8.150 nan 0.000 0.531 40 G N -3.399 105.387 108.800 -0.022 0.000 2.227 40 G HA2 -0.111 3.848 3.960 -0.000 0.000 0.168 40 G HA3 -0.111 3.848 3.960 -0.000 0.000 0.168 40 G C 0.627 175.510 174.900 -0.028 0.000 1.006 40 G CA 0.394 45.479 45.100 -0.026 0.000 0.684 40 G HN 0.933 nan 8.290 nan 0.000 0.489 41 L N -0.078 121.129 121.223 -0.026 0.000 2.201 41 L HA 0.177 4.517 4.340 -0.000 0.000 0.212 41 L C 0.777 177.625 176.870 -0.037 0.000 1.105 41 L CA 1.085 55.910 54.840 -0.026 0.000 0.775 41 L CB -0.026 42.020 42.059 -0.020 0.000 0.913 41 L HN 0.170 nan 8.230 nan 0.000 0.440 42 V N -0.079 119.805 119.914 -0.051 0.000 2.638 42 V HA 0.322 4.442 4.120 -0.000 0.000 0.306 42 V C -0.568 175.470 176.094 -0.093 0.000 1.052 42 V CA -0.885 61.369 62.300 -0.077 0.000 0.885 42 V CB 1.988 33.756 31.823 -0.090 0.000 0.999 42 V HN 0.075 nan 8.190 nan 0.000 0.424 43 K N 3.334 123.670 120.400 -0.106 0.000 2.324 43 K HA 0.836 5.156 4.320 -0.000 0.000 0.253 43 K C -1.535 174.966 176.600 -0.164 0.000 0.932 43 K CA -0.808 55.413 56.287 -0.110 0.000 0.799 43 K CB 2.860 35.317 32.500 -0.071 0.000 1.154 43 K HN 0.385 nan 8.250 nan 0.000 0.425 44 V N 2.066 121.866 119.914 -0.191 0.000 2.531 44 V HA 0.300 4.420 4.120 -0.000 0.000 0.301 44 V C -0.660 175.373 176.094 -0.101 0.000 1.034 44 V CA -0.660 61.493 62.300 -0.245 0.000 0.865 44 V CB 2.102 33.622 31.823 -0.505 0.000 0.995 44 V HN 0.783 nan 8.190 nan 0.000 0.424 45 T N 6.698 121.223 114.554 -0.049 0.000 2.758 45 T HA 0.735 5.084 4.350 -0.000 0.000 0.285 45 T C -0.435 174.290 174.700 0.042 0.000 0.981 45 T CA -0.020 62.079 62.100 -0.002 0.000 0.965 45 T CB 0.628 69.494 68.868 -0.003 0.000 0.927 45 T HN 0.367 nan 8.240 nan 0.000 0.448 46 I N 3.750 124.358 120.570 0.063 0.000 2.785 46 I HA 0.420 4.590 4.170 -0.000 0.000 0.302 46 I C 0.081 176.234 176.117 0.060 0.000 1.069 46 I CA -1.091 60.267 61.300 0.096 0.000 1.045 46 I CB 2.173 40.273 38.000 0.167 0.000 1.236 46 I HN 0.581 nan 8.210 nan 0.000 0.429 47 N N 2.644 121.368 118.700 0.040 0.000 2.405 47 N HA 0.243 4.982 4.740 -0.000 0.000 0.269 47 N C 0.989 176.460 175.510 -0.065 0.000 1.249 47 N CA -0.311 52.735 53.050 -0.005 0.000 0.974 47 N CB 0.497 38.977 38.487 -0.011 0.000 1.204 47 N HN 0.671 nan 8.380 nan 0.000 0.565 48 G N -1.790 106.956 108.800 -0.090 0.000 2.559 48 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.216 48 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.216 48 G C 0.787 175.520 174.900 -0.279 0.000 1.126 48 G CA 0.690 45.697 45.100 -0.156 0.000 0.778 48 G HN 0.837 nan 8.290 nan 0.000 0.543 49 A N 0.113 122.797 122.820 -0.227 0.000 2.462 49 A HA 0.379 4.699 4.320 -0.000 0.000 0.261 49 A C 0.818 178.271 177.584 -0.220 0.000 1.323 49 A CA -0.149 51.748 52.037 -0.233 0.000 0.913 49 A CB -0.382 18.564 19.000 -0.090 0.000 1.028 49 A HN 0.420 nan 8.150 nan 0.000 0.511 50 H N -0.412 118.670 119.070 0.019 0.000 2.776 50 H HA -0.153 4.403 4.556 -0.001 0.000 0.300 50 H C 0.109 175.453 175.328 0.026 0.000 1.161 50 H CA 1.079 57.142 56.048 0.025 0.000 1.147 50 H CB -1.780 27.988 29.762 0.011 0.000 1.366 50 H HN 0.686 nan 8.280 nan 0.000 0.397 51 N N 0.606 119.349 118.700 0.071 0.000 2.434 51 N HA 0.111 4.850 4.740 -0.000 0.000 0.272 51 N C -0.118 175.450 175.510 0.096 0.000 1.040 51 N CA -0.214 52.878 53.050 0.071 0.000 0.956 51 N CB 1.023 39.531 38.487 0.036 0.000 1.108 51 N HN 0.361 nan 8.380 nan 0.000 0.481 52 C N 5.781 125.156 119.300 0.125 0.000 2.610 52 C HA 0.274 4.734 4.460 -0.000 0.000 0.382 52 C C 1.664 176.714 174.990 0.101 0.000 1.287 52 C CA -0.530 58.585 59.018 0.161 0.000 1.640 52 C CB -0.903 27.010 27.740 0.288 0.000 2.335 52 C HN 0.667 nan 8.230 nan 0.000 0.577 53 R N 3.160 123.704 120.500 0.073 0.000 2.210 53 R HA 0.224 4.563 4.340 -0.000 0.000 0.203 53 R C 0.763 177.084 176.300 0.034 0.000 1.010 53 R CA 0.516 56.643 56.100 0.044 0.000 1.008 53 R CB -0.247 30.071 30.300 0.030 0.000 0.923 53 R HN 0.728 nan 8.270 nan 0.000 0.469 54 R N -0.121 120.396 120.500 0.029 0.000 2.563 54 R HA 0.315 4.655 4.340 -0.000 0.000 0.262 54 R C -1.764 174.520 176.300 -0.025 0.000 1.128 54 R CA -0.305 55.797 56.100 0.004 0.000 0.969 54 R CB 2.117 32.413 30.300 -0.006 0.000 1.251 54 R HN -0.161 nan 8.270 nan 0.000 0.442 55 V N 3.025 122.919 119.914 -0.033 0.000 2.555 55 V HA 0.453 4.573 4.120 -0.000 0.000 0.302 55 V C -0.538 175.519 176.094 -0.061 0.000 1.038 55 V CA -0.695 61.553 62.300 -0.087 0.000 0.887 55 V CB 1.959 33.737 31.823 -0.076 0.000 0.991 55 V HN 0.722 nan 8.190 nan 0.000 0.434 56 E N 4.600 124.752 120.200 -0.079 0.000 2.218 56 E HA 0.653 5.003 4.350 -0.000 0.000 0.263 56 E C -1.365 175.200 176.600 -0.058 0.000 0.879 56 E CA -0.426 55.941 56.400 -0.054 0.000 0.762 56 E CB 2.614 32.286 29.700 -0.045 0.000 1.166 56 E HN 0.538 nan 8.360 nan 0.000 0.415 57 I N 1.987 122.534 120.570 -0.040 0.000 2.498 57 I HA 0.170 4.340 4.170 -0.000 0.000 0.290 57 I C -0.272 175.831 176.117 -0.024 0.000 1.032 57 I CA -0.839 60.440 61.300 -0.035 0.000 1.073 57 I CB 1.714 39.698 38.000 -0.026 0.000 1.251 57 I HN 0.489 nan 8.210 nan 0.000 0.426 58 D N 8.494 128.880 120.400 -0.023 0.000 2.425 58 D HA 0.071 4.711 4.640 -0.000 0.000 0.247 58 D C -1.516 174.776 176.300 -0.012 0.000 1.147 58 D CA -1.300 52.690 54.000 -0.017 0.000 0.879 58 D CB 1.807 42.597 40.800 -0.017 0.000 1.179 58 D HN 0.266 nan 8.370 nan 0.000 0.456 59 P HA -0.197 nan 4.420 nan 0.000 0.218 59 P C 1.403 178.700 177.300 -0.005 0.000 1.148 59 P CA 1.068 64.164 63.100 -0.006 0.000 0.822 59 P CB -0.074 31.623 31.700 -0.005 0.000 0.784 60 S N -0.274 115.422 115.700 -0.006 0.000 2.462 60 S HA -0.137 4.333 4.470 -0.000 0.000 0.243 60 S C 1.901 176.499 174.600 -0.004 0.000 1.003 60 S CA 0.990 59.187 58.200 -0.005 0.000 0.970 60 S CB -1.558 61.639 63.200 -0.005 0.000 0.762 60 S HN 0.154 nan 8.310 nan 0.000 0.510 61 L N 0.222 121.441 121.223 -0.005 0.000 2.509 61 L HA 0.218 4.557 4.340 -0.000 0.000 0.222 61 L C 2.114 178.983 176.870 -0.002 0.000 1.123 61 L CA 0.183 55.021 54.840 -0.004 0.000 0.856 61 L CB -0.291 41.764 42.059 -0.007 0.000 0.985 61 L HN 0.325 nan 8.230 nan 0.000 0.456 62 L N -0.439 120.783 121.223 -0.002 0.000 2.209 62 L HA -0.031 4.308 4.340 -0.000 0.000 0.207 62 L C 2.162 179.033 176.870 0.001 0.000 1.094 62 L CA 0.831 55.671 54.840 0.000 0.000 0.790 62 L CB -0.612 41.447 42.059 0.000 0.000 0.932 62 L HN 0.357 nan 8.230 nan 0.000 0.447 63 E N 0.606 120.806 120.200 0.000 0.000 1.987 63 E HA -0.164 4.185 4.350 -0.000 0.000 0.214 63 E C 0.051 176.652 176.600 0.001 0.000 1.012 63 E CA 1.140 57.540 56.400 0.000 0.000 0.881 63 E CB -0.058 29.642 29.700 -0.000 0.000 0.806 63 E HN 0.428 nan 8.360 nan 0.000 0.516 64 D N -0.220 120.180 120.400 0.001 0.000 2.621 64 D HA 0.111 4.751 4.640 -0.000 0.000 0.255 64 D C -0.586 175.715 176.300 0.002 0.000 1.122 64 D CA -0.540 53.461 54.000 0.002 0.000 1.096 64 D CB 0.678 41.479 40.800 0.001 0.000 1.282 64 D HN 0.057 nan 8.370 nan 0.000 0.619 65 D N 0.990 121.392 120.400 0.003 0.000 3.478 65 D HA -0.177 4.463 4.640 -0.000 0.000 0.219 65 D C 0.940 177.243 176.300 0.005 0.000 1.143 65 D CA 0.603 54.605 54.000 0.004 0.000 1.047 65 D CB 0.141 40.943 40.800 0.003 0.000 0.820 65 D HN 0.431 nan 8.370 nan 0.000 0.393 66 K N 2.028 122.431 120.400 0.006 0.000 2.026 66 K HA -0.210 4.110 4.320 -0.000 0.000 0.208 66 K C 1.610 178.217 176.600 0.011 0.000 1.048 66 K CA 1.533 57.825 56.287 0.008 0.000 0.929 66 K CB 0.159 32.664 32.500 0.008 0.000 0.713 66 K HN 0.226 nan 8.250 nan 0.000 0.439 67 E N 0.715 120.920 120.200 0.009 0.000 2.118 67 E HA -0.211 4.139 4.350 -0.000 0.000 0.195 67 E C 1.906 178.513 176.600 0.011 0.000 0.992 67 E CA 1.527 57.933 56.400 0.011 0.000 0.804 67 E CB -0.216 29.490 29.700 0.009 0.000 0.741 67 E HN 0.320 nan 8.360 nan 0.000 0.458 68 M N 0.146 119.750 119.600 0.008 0.000 2.082 68 M HA -0.184 4.296 4.480 -0.000 0.000 0.258 68 M C 2.060 178.365 176.300 0.008 0.000 1.069 68 M CA 1.301 56.605 55.300 0.007 0.000 1.102 68 M CB -0.089 32.514 32.600 0.004 0.000 1.336 68 M HN 0.280 nan 8.290 nan 0.000 0.404 69 L N 0.608 121.836 121.223 0.008 0.000 2.042 69 L HA -0.213 4.126 4.340 -0.000 0.000 0.210 69 L C 1.840 178.721 176.870 0.018 0.000 1.076 69 L CA 2.053 56.898 54.840 0.009 0.000 0.749 69 L CB -0.709 41.355 42.059 0.008 0.000 0.893 69 L HN 0.366 nan 8.230 nan 0.000 0.432 70 E N -0.636 119.577 120.200 0.023 0.000 2.077 70 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 70 E C 1.774 178.399 176.600 0.042 0.000 0.989 70 E CA 1.338 57.759 56.400 0.036 0.000 0.800 70 E CB -0.169 29.550 29.700 0.031 0.000 0.746 70 E HN 0.556 nan 8.360 nan 0.000 0.452 71 D N 0.482 120.900 120.400 0.030 0.000 2.183 71 D HA -0.073 4.567 4.640 -0.000 0.000 0.203 71 D C 1.981 178.299 176.300 0.030 0.000 0.969 71 D CA 0.639 54.657 54.000 0.030 0.000 0.842 71 D CB 0.027 40.839 40.800 0.020 0.000 0.957 71 D HN 0.148 nan 8.370 nan 0.000 0.484 72 L N 0.220 121.454 121.223 0.018 0.000 2.109 72 L HA -0.093 4.247 4.340 -0.000 0.000 0.207 72 L C 2.425 179.295 176.870 -0.000 0.000 1.086 72 L CA 0.344 55.188 54.840 0.005 0.000 0.760 72 L CB -0.107 41.949 42.059 -0.006 0.000 0.910 72 L HN -0.078 nan 8.230 nan 0.000 0.437 73 V N 0.229 120.151 119.914 0.014 0.000 2.287 73 V HA -0.326 3.793 4.120 -0.000 0.000 0.248 73 V C 2.751 178.922 176.094 0.127 0.000 1.053 73 V CA 1.978 64.289 62.300 0.018 0.000 1.027 73 V CB -0.931 30.933 31.823 0.069 0.000 0.646 73 V HN 0.495 nan 8.190 nan 0.000 0.447 74 A N -0.136 122.785 122.820 0.168 0.000 1.898 74 A HA -0.064 4.256 4.320 -0.000 0.000 0.216 74 A C 2.406 180.081 177.584 0.152 0.000 1.181 74 A CA 1.977 54.141 52.037 0.213 0.000 0.620 74 A CB -0.761 18.308 19.000 0.114 0.000 0.819 74 A HN 0.577 nan 8.150 nan 0.000 0.442 75 A N -0.182 122.683 122.820 0.075 0.000 1.933 75 A HA 0.195 4.515 4.320 -0.000 0.000 0.218 75 A C 2.458 180.062 177.584 0.034 0.000 1.175 75 A CA 1.913 53.978 52.037 0.047 0.000 0.628 75 A CB -0.882 18.131 19.000 0.022 0.000 0.814 75 A HN 0.996 nan 8.150 nan 0.000 0.444 76 A N -1.033 121.782 122.820 -0.008 0.000 1.902 76 A HA -0.008 4.312 4.320 -0.000 0.000 0.217 76 A C 2.000 179.547 177.584 -0.062 0.000 1.181 76 A CA 1.371 53.361 52.037 -0.078 0.000 0.623 76 A CB -0.755 18.141 19.000 -0.173 0.000 0.818 76 A HN 0.493 nan 8.150 nan 0.000 0.443 77 F N 0.662 120.611 119.950 -0.001 0.000 2.102 77 F HA -0.208 4.319 4.527 0.000 0.000 0.298 77 F C 2.340 178.135 175.800 -0.008 0.000 1.105 77 F CA 1.417 59.416 58.000 -0.002 0.000 1.239 77 F CB -0.211 38.784 39.000 -0.007 0.000 0.991 77 F HN 0.221 nan 8.300 nan 0.000 0.474 78 N N 0.118 118.930 118.700 0.186 0.000 2.309 78 N HA -0.187 4.553 4.740 -0.000 0.000 0.182 78 N C 1.365 176.911 175.510 0.061 0.000 1.018 78 N CA 1.455 54.559 53.050 0.091 0.000 0.876 78 N CB -0.628 37.894 38.487 0.058 0.000 0.972 78 N HN 0.321 nan 8.380 nan 0.000 0.434 79 D N 0.494 120.925 120.400 0.050 0.000 2.144 79 D HA 0.017 4.656 4.640 -0.000 0.000 0.200 79 D C 1.763 178.086 176.300 0.038 0.000 0.978 79 D CA 1.094 55.112 54.000 0.030 0.000 0.833 79 D CB 0.011 40.817 40.800 0.010 0.000 0.961 79 D HN 0.208 nan 8.370 nan 0.000 0.470 80 A N 0.367 123.218 122.820 0.053 0.000 1.929 80 A HA 0.129 4.449 4.320 -0.000 0.000 0.216 80 A C 2.348 179.989 177.584 0.095 0.000 1.176 80 A CA 1.782 53.861 52.037 0.069 0.000 0.628 80 A CB -0.956 18.094 19.000 0.084 0.000 0.816 80 A HN 0.296 nan 8.150 nan 0.000 0.444 81 A N 0.217 123.094 122.820 0.095 0.000 1.908 81 A HA -0.199 4.120 4.320 -0.000 0.000 0.218 81 A C 2.280 179.900 177.584 0.061 0.000 1.181 81 A CA 1.820 53.896 52.037 0.065 0.000 0.627 81 A CB -0.531 18.462 19.000 -0.013 0.000 0.818 81 A HN 0.603 nan 8.150 nan 0.000 0.445 82 R N -0.361 120.166 120.500 0.045 0.000 2.075 82 R HA -0.101 4.239 4.340 -0.000 0.000 0.232 82 R C 2.200 178.526 176.300 0.043 0.000 1.126 82 R CA 1.499 57.621 56.100 0.037 0.000 0.963 82 R CB -0.321 29.994 30.300 0.026 0.000 0.858 82 R HN 0.502 nan 8.270 nan 0.000 0.435 83 R N 0.012 120.539 120.500 0.045 0.000 2.092 83 R HA -0.092 4.247 4.340 -0.000 0.000 0.231 83 R C 2.243 178.573 176.300 0.051 0.000 1.119 83 R CA 1.295 57.419 56.100 0.040 0.000 0.970 83 R CB -0.334 29.985 30.300 0.033 0.000 0.864 83 R HN 0.229 nan 8.270 nan 0.000 0.440 84 I N 1.135 121.753 120.570 0.079 0.000 2.500 84 I HA -0.162 4.007 4.170 -0.000 0.000 0.252 84 I C 2.239 178.407 176.117 0.085 0.000 1.142 84 I CA 1.258 62.611 61.300 0.088 0.000 1.451 84 I CB -0.114 37.968 38.000 0.137 0.000 1.093 84 I HN 0.143 nan 8.210 nan 0.000 0.430 85 E N 0.401 120.658 120.200 0.095 0.000 2.106 85 E HA -0.262 4.088 4.350 -0.000 0.000 0.192 85 E C 1.932 178.559 176.600 0.045 0.000 0.984 85 E CA 1.334 57.779 56.400 0.074 0.000 0.806 85 E CB -0.078 29.660 29.700 0.064 0.000 0.750 85 E HN 0.577 nan 8.360 nan 0.000 0.458 86 E N -0.182 120.041 120.200 0.037 0.000 2.058 86 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 86 E C 2.131 178.744 176.600 0.021 0.000 0.997 86 E CA 1.972 58.388 56.400 0.025 0.000 0.801 86 E CB -0.107 29.606 29.700 0.022 0.000 0.746 86 E HN 0.264 nan 8.360 nan 0.000 0.450 87 T N 1.117 115.684 114.554 0.022 0.000 2.720 87 T HA -0.211 4.139 4.350 -0.000 0.000 0.268 87 T C 1.841 176.547 174.700 0.010 0.000 1.037 87 T CA 1.420 63.529 62.100 0.014 0.000 1.144 87 T CB -0.224 68.653 68.868 0.013 0.000 0.864 87 T HN 0.204 nan 8.240 nan 0.000 0.444 88 Q N 0.571 120.379 119.800 0.013 0.000 2.084 88 Q HA -0.043 4.296 4.340 -0.000 0.000 0.202 88 Q C 2.416 178.422 176.000 0.010 0.000 0.978 88 Q CA 1.164 56.972 55.803 0.007 0.000 0.844 88 Q CB -0.124 28.622 28.738 0.013 0.000 0.898 88 Q HN 0.451 nan 8.270 nan 0.000 0.426 89 K N 0.257 120.666 120.400 0.014 0.000 2.097 89 K HA -0.133 4.187 4.320 -0.000 0.000 0.205 89 K C 1.911 178.516 176.600 0.009 0.000 1.050 89 K CA 0.999 57.293 56.287 0.012 0.000 0.938 89 K CB 0.159 32.667 32.500 0.014 0.000 0.718 89 K HN 0.140 nan 8.250 nan 0.000 0.442 90 E N 0.995 121.200 120.200 0.008 0.000 2.110 90 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 90 E C 1.808 178.410 176.600 0.004 0.000 0.988 90 E CA 1.162 57.565 56.400 0.006 0.000 0.804 90 E CB -0.083 29.621 29.700 0.006 0.000 0.745 90 E HN 0.133 nan 8.360 nan 0.000 0.458 91 K N 0.387 120.788 120.400 0.003 0.000 2.103 91 K HA -0.032 4.288 4.320 -0.000 0.000 0.204 91 K C 1.923 178.523 176.600 0.000 0.000 1.052 91 K CA 0.825 57.112 56.287 0.000 0.000 0.945 91 K CB -0.045 32.453 32.500 -0.003 0.000 0.722 91 K HN -0.080 nan 8.250 nan 0.000 0.443 92 M N 0.469 120.070 119.600 0.002 0.000 2.159 92 M HA 0.016 4.496 4.480 -0.000 0.000 0.263 92 M C 2.237 178.539 176.300 0.003 0.000 1.063 92 M CA 1.703 57.005 55.300 0.002 0.000 1.110 92 M CB -1.428 31.174 32.600 0.004 0.000 1.374 92 M HN 0.286 nan 8.290 nan 0.000 0.411 93 A N -0.542 122.280 122.820 0.003 0.000 1.865 93 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 93 A C 2.559 180.144 177.584 0.002 0.000 1.191 93 A CA 2.517 54.556 52.037 0.003 0.000 0.623 93 A CB -1.121 17.881 19.000 0.004 0.000 0.826 93 A HN 0.493 nan 8.150 nan 0.000 0.444 94 S N -1.022 114.679 115.700 0.002 0.000 2.383 94 S HA -0.094 4.376 4.470 -0.000 0.000 0.227 94 S C 1.897 176.498 174.600 0.000 0.000 1.026 94 S CA 1.455 59.656 58.200 0.001 0.000 0.981 94 S CB -0.432 62.769 63.200 0.001 0.000 0.818 94 S HN 0.268 nan 8.310 nan 0.000 0.472 95 V N 1.094 121.009 119.914 0.000 0.000 2.358 95 V HA -0.079 4.041 4.120 -0.000 0.000 0.246 95 V C 2.741 178.835 176.094 0.000 0.000 1.047 95 V CA 2.059 64.359 62.300 -0.000 0.000 1.035 95 V CB -0.811 31.012 31.823 -0.001 0.000 0.658 95 V HN 0.649 nan 8.190 nan 0.000 0.452 96 S N 0.443 116.144 115.700 0.001 0.000 2.357 96 S HA -0.162 4.308 4.470 -0.000 0.000 0.221 96 S C 2.311 176.912 174.600 0.001 0.000 1.031 96 S CA 1.907 60.107 58.200 0.001 0.000 0.982 96 S CB -0.382 62.819 63.200 0.002 0.000 0.853 96 S HN 0.765 nan 8.310 nan 0.000 0.458 97 S N 0.498 116.199 115.700 0.001 0.000 2.402 97 S HA 0.079 4.549 4.470 -0.000 0.000 0.229 97 S C 1.980 176.580 174.600 0.001 0.000 1.021 97 S CA 1.131 59.332 58.200 0.001 0.000 0.974 97 S CB -1.215 61.986 63.200 0.001 0.000 0.800 97 S HN 0.609 nan 8.310 nan 0.000 0.484 98 G N 0.641 109.441 108.800 0.001 0.000 2.848 98 G HA2 0.241 4.200 3.960 -0.000 0.000 0.208 98 G HA3 0.241 4.200 3.960 -0.000 0.000 0.208 98 G C 0.666 175.566 174.900 0.000 0.000 1.152 98 G CA 0.073 45.173 45.100 0.000 0.000 0.789 98 G HN 0.531 nan 8.290 nan 0.000 0.531 99 M N -0.597 119.003 119.600 0.000 0.000 2.333 99 M HA -0.267 4.213 4.480 -0.000 0.000 0.199 99 M C 0.940 177.240 176.300 -0.000 0.000 0.376 99 M CA 0.598 55.898 55.300 0.000 0.000 0.440 99 M CB -1.446 31.154 32.600 0.000 0.000 1.506 99 M HN 0.321 nan 8.290 nan 0.000 0.889 100 Q N -0.008 119.792 119.800 -0.000 0.000 2.431 100 Q HA 0.293 4.633 4.340 -0.000 0.000 0.210 100 Q C 0.175 176.174 176.000 -0.001 0.000 0.958 100 Q CA 0.347 56.150 55.803 -0.001 0.000 0.957 100 Q CB 0.261 28.998 28.738 -0.001 0.000 1.007 100 Q HN 0.634 nan 8.270 nan 0.000 0.511 101 L N 0.403 121.626 121.223 -0.000 0.000 2.332 101 L HA 0.460 4.800 4.340 -0.000 0.000 0.269 101 L C -2.111 174.759 176.870 -0.000 0.000 1.016 101 L CA -2.693 52.147 54.840 -0.001 0.000 0.809 101 L CB 0.830 42.889 42.059 -0.000 0.000 1.280 101 L HN -0.123 nan 8.230 nan 0.000 0.447 102 P HA 0.018 nan 4.420 nan 0.000 0.260 102 P C -2.392 174.908 177.300 -0.000 0.000 1.172 102 P CA -0.508 62.592 63.100 -0.000 0.000 0.760 102 P CB -0.452 31.248 31.700 -0.000 0.000 0.773 103 P HA 0.252 nan 4.420 nan 0.000 0.275 103 P C -1.007 176.293 177.300 0.000 0.000 1.276 103 P CA 0.322 63.422 63.100 0.000 0.000 0.782 103 P CB 1.221 32.921 31.700 0.000 0.000 0.851 104 G N 0.000 108.800 108.800 0.000 0.000 5.446 104 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 104 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 104 G CA 0.000 45.100 45.100 0.000 0.000 0.502 104 G HN 0.000 nan 8.290 nan 0.000 0.925