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 1xnr_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 63.074 63.100 -0.044 0.000 0.800 2 P CB 0.000 31.676 31.700 -0.040 0.000 0.726 3 I N 1.027 121.581 120.570 -0.028 0.000 2.330 3 I HA 0.319 4.489 4.170 0.000 0.000 0.289 3 I C 0.330 176.438 176.117 -0.016 0.000 1.001 3 I CA -0.538 60.751 61.300 -0.019 0.000 1.193 3 I CB 1.536 39.523 38.000 -0.021 0.000 1.345 3 I HN 0.370 nan 8.210 nan 0.000 0.461 4 T N 1.953 116.501 114.554 -0.011 0.000 2.930 4 T HA 0.078 4.428 4.350 0.000 0.000 0.306 4 T C 1.090 175.787 174.700 -0.006 0.000 1.045 4 T CA -0.628 61.467 62.100 -0.008 0.000 1.134 4 T CB 1.610 70.475 68.868 -0.005 0.000 0.961 4 T HN 0.647 nan 8.240 nan 0.000 0.545 5 K N 1.113 121.510 120.400 -0.006 0.000 2.059 5 K HA -0.236 4.084 4.320 0.000 0.000 0.212 5 K C 2.019 178.619 176.600 -0.001 0.000 1.050 5 K CA 1.840 58.125 56.287 -0.004 0.000 0.927 5 K CB -0.030 32.468 32.500 -0.004 0.000 0.714 5 K HN 0.657 nan 8.250 nan 0.000 0.447 6 E N 0.768 120.968 120.200 0.000 0.000 2.007 6 E HA -0.215 4.135 4.350 0.000 0.000 0.194 6 E C 1.969 178.572 176.600 0.006 0.000 0.999 6 E CA 0.902 57.304 56.400 0.003 0.000 0.811 6 E CB -0.516 29.185 29.700 0.002 0.000 0.762 6 E HN 0.332 nan 8.360 nan 0.000 0.450 7 E N 1.121 121.324 120.200 0.004 0.000 2.113 7 E HA -0.266 4.084 4.350 0.000 0.000 0.210 7 E C 2.052 178.658 176.600 0.011 0.000 1.040 7 E CA 1.595 58.000 56.400 0.007 0.000 0.847 7 E CB -0.191 29.511 29.700 0.002 0.000 0.755 7 E HN 0.215 nan 8.360 nan 0.000 0.459 8 K N 0.110 120.513 120.400 0.005 0.000 2.032 8 K HA -0.240 4.080 4.320 0.000 0.000 0.209 8 K C 2.289 178.897 176.600 0.014 0.000 1.048 8 K CA 1.743 58.033 56.287 0.004 0.000 0.927 8 K CB -0.083 32.414 32.500 -0.005 0.000 0.712 8 K HN -0.082 nan 8.250 nan 0.000 0.441 9 Q N 1.400 121.207 119.800 0.012 0.000 2.030 9 Q HA -0.210 4.130 4.340 0.000 0.000 0.204 9 Q C 1.741 177.758 176.000 0.028 0.000 0.986 9 Q CA 2.473 58.285 55.803 0.016 0.000 0.843 9 Q CB -0.225 28.519 28.738 0.010 0.000 0.904 9 Q HN 0.377 nan 8.270 nan 0.000 0.420 10 K N -0.906 119.510 120.400 0.026 0.000 2.293 10 K HA -0.142 4.178 4.320 0.000 0.000 0.204 10 K C 1.407 178.045 176.600 0.063 0.000 1.045 10 K CA 1.760 58.066 56.287 0.032 0.000 0.933 10 K CB -0.598 31.917 32.500 0.025 0.000 0.736 10 K HN 0.140 nan 8.250 nan 0.000 0.463 11 V N 1.184 121.147 119.914 0.083 0.000 2.273 11 V HA -0.124 3.996 4.120 0.000 0.000 0.242 11 V C 2.363 178.581 176.094 0.207 0.000 1.035 11 V CA 1.662 64.059 62.300 0.161 0.000 1.013 11 V CB -0.485 31.391 31.823 0.087 0.000 0.652 11 V HN 0.294 nan 8.190 nan 0.000 0.452 12 I N -0.061 120.571 120.570 0.104 0.000 2.194 12 I HA -0.347 3.823 4.170 0.000 0.000 0.246 12 I C 2.714 178.879 176.117 0.080 0.000 1.093 12 I CA 1.648 62.998 61.300 0.082 0.000 1.355 12 I CB -0.539 37.477 38.000 0.026 0.000 1.046 12 I HN 0.331 nan 8.210 nan 0.000 0.413 13 Q N 0.938 120.768 119.800 0.050 0.000 1.975 13 Q HA -0.260 4.080 4.340 0.000 0.000 0.205 13 Q C 2.013 178.006 176.000 -0.011 0.000 0.990 13 Q CA 1.786 57.597 55.803 0.014 0.000 0.845 13 Q CB -0.452 28.289 28.738 0.005 0.000 0.913 13 Q HN 0.320 nan 8.270 nan 0.000 0.420 14 E N -1.039 119.147 120.200 -0.023 0.000 2.526 14 E HA -0.145 4.205 4.350 0.000 0.000 0.205 14 E C 0.141 176.445 176.600 -0.494 0.000 1.104 14 E CA 0.823 57.099 56.400 -0.207 0.000 0.899 14 E CB -0.226 29.361 29.700 -0.188 0.000 0.838 14 E HN 0.404 nan 8.360 nan 0.000 0.564 15 F N -1.564 118.363 119.950 -0.039 0.000 2.839 15 F HA 0.431 4.958 4.527 -0.000 0.000 0.355 15 F C 0.900 176.657 175.800 -0.072 0.000 0.904 15 F CA 0.065 58.037 58.000 -0.047 0.000 1.098 15 F CB -0.324 38.650 39.000 -0.044 0.000 0.982 15 F HN 0.010 nan 8.300 nan 0.000 0.600 16 A N 1.548 124.403 122.820 0.059 0.000 2.587 16 A HA 0.041 4.361 4.320 0.000 0.000 0.235 16 A C 1.381 178.884 177.584 -0.134 0.000 1.044 16 A CA -0.091 51.894 52.037 -0.088 0.000 0.754 16 A CB 0.267 19.189 19.000 -0.130 0.000 0.968 16 A HN 0.268 nan 8.150 nan 0.000 0.509 17 R N 0.692 121.034 120.500 -0.262 0.000 2.237 17 R HA 0.020 4.360 4.340 0.000 0.000 0.219 17 R C -0.284 176.014 176.300 -0.003 0.000 1.080 17 R CA 1.143 57.159 56.100 -0.141 0.000 0.995 17 R CB -1.022 29.213 30.300 -0.108 0.000 0.875 17 R HN 0.882 nan 8.270 nan 0.000 0.462 18 F N -3.937 116.030 119.950 0.029 0.000 2.944 18 F HA 0.375 4.902 4.527 -0.000 0.000 0.324 18 F C -3.146 172.665 175.800 0.019 0.000 1.151 18 F CA -3.178 54.834 58.000 0.020 0.000 0.883 18 F CB 0.070 39.081 39.000 0.018 0.000 1.341 18 F HN -0.338 nan 8.300 nan 0.000 0.456 19 P HA 0.325 nan 4.420 nan 0.000 0.260 19 P C 0.689 178.164 177.300 0.293 0.000 1.185 19 P CA 2.239 65.475 63.100 0.226 0.000 0.763 19 P CB 0.450 32.250 31.700 0.166 0.000 0.776 20 G N 2.265 111.145 108.800 0.133 0.000 2.176 20 G HA2 -0.229 3.731 3.960 0.000 0.000 0.253 20 G HA3 -0.229 3.731 3.960 0.000 0.000 0.253 20 G C 0.102 175.031 174.900 0.048 0.000 0.979 20 G CA -0.011 45.161 45.100 0.120 0.000 0.641 20 G HN 0.657 nan 8.290 nan 0.000 0.530 21 D N 0.775 121.073 120.400 -0.171 0.000 2.343 21 D HA 0.556 5.196 4.640 0.000 0.000 0.255 21 D C 1.577 177.755 176.300 -0.203 0.000 1.187 21 D CA 0.885 54.627 54.000 -0.430 0.000 0.875 21 D CB 0.909 41.077 40.800 -1.054 0.000 1.136 21 D HN 0.377 nan 8.370 nan 0.000 0.469 22 T N -0.408 114.071 114.554 -0.124 0.000 3.115 22 T HA 0.215 4.565 4.350 0.000 0.000 0.256 22 T C 1.500 176.164 174.700 -0.061 0.000 0.970 22 T CA 0.156 62.214 62.100 -0.070 0.000 1.010 22 T CB -0.116 68.732 68.868 -0.033 0.000 1.151 22 T HN 0.292 nan 8.240 nan 0.000 0.479 23 G N 2.655 111.424 108.800 -0.051 0.000 3.518 23 G HA2 0.387 4.347 3.960 0.000 0.000 0.273 23 G HA3 0.387 4.347 3.960 0.000 0.000 0.273 23 G C 0.422 175.302 174.900 -0.032 0.000 1.199 23 G CA 0.014 45.092 45.100 -0.037 0.000 0.899 23 G HN 0.731 nan 8.290 nan 0.000 0.533 24 S N -0.955 114.714 115.700 -0.052 0.000 2.585 24 S HA 0.166 4.636 4.470 0.000 0.000 0.273 24 S C 1.317 175.919 174.600 0.004 0.000 1.339 24 S CA 0.079 58.266 58.200 -0.022 0.000 1.028 24 S CB 1.350 64.510 63.200 -0.065 0.000 0.906 24 S HN 0.007 nan 8.310 nan 0.000 0.528 25 T N 1.972 116.558 114.554 0.053 0.000 3.118 25 T HA -0.037 4.313 4.350 0.000 0.000 0.269 25 T C 0.817 175.546 174.700 0.049 0.000 1.166 25 T CA 1.561 63.706 62.100 0.075 0.000 1.073 25 T CB -0.409 68.575 68.868 0.194 0.000 0.884 25 T HN 0.729 nan 8.240 nan 0.000 0.550 26 E N 0.081 120.298 120.200 0.028 0.000 2.134 26 E HA 0.118 4.468 4.350 0.000 0.000 0.194 26 E C 2.339 178.884 176.600 -0.091 0.000 0.937 26 E CA 0.099 56.505 56.400 0.011 0.000 0.874 26 E CB -0.472 29.293 29.700 0.107 0.000 0.853 26 E HN 0.136 nan 8.360 nan 0.000 0.471 27 V N 1.721 121.609 119.914 -0.043 0.000 2.277 27 V HA -0.391 3.729 4.120 0.000 0.000 0.253 27 V C 2.227 178.235 176.094 -0.144 0.000 1.067 27 V CA 2.261 64.513 62.300 -0.080 0.000 1.047 27 V CB -0.663 31.138 31.823 -0.038 0.000 0.649 27 V HN 0.279 nan 8.190 nan 0.000 0.447 28 Q N -0.668 119.074 119.800 -0.098 0.000 1.993 28 Q HA -0.176 4.164 4.340 0.000 0.000 0.202 28 Q C 2.352 178.276 176.000 -0.126 0.000 0.984 28 Q CA 1.997 57.745 55.803 -0.093 0.000 0.837 28 Q CB -0.448 28.255 28.738 -0.058 0.000 0.902 28 Q HN 0.526 nan 8.270 nan 0.000 0.423 29 V N 1.069 120.910 119.914 -0.123 0.000 2.546 29 V HA -0.330 3.790 4.120 0.000 0.000 0.254 29 V C 2.078 178.021 176.094 -0.252 0.000 1.076 29 V CA 1.746 63.962 62.300 -0.139 0.000 1.087 29 V CB -0.971 30.792 31.823 -0.101 0.000 0.674 29 V HN 0.424 nan 8.190 nan 0.000 0.470 30 A N -0.390 122.189 122.820 -0.403 0.000 1.832 30 A HA -0.111 4.209 4.320 0.000 0.000 0.214 30 A C 2.060 179.445 177.584 -0.331 0.000 1.204 30 A CA 1.530 53.184 52.037 -0.638 0.000 0.606 30 A CB -0.653 17.679 19.000 -1.114 0.000 0.849 30 A HN 0.368 nan 8.150 nan 0.000 0.445 31 L N -0.049 121.039 121.223 -0.225 0.000 2.021 31 L HA -0.226 4.114 4.340 0.000 0.000 0.215 31 L C 2.558 179.365 176.870 -0.105 0.000 1.074 31 L CA 1.626 56.389 54.840 -0.128 0.000 0.760 31 L CB -0.912 41.092 42.059 -0.091 0.000 0.889 31 L HN 0.399 nan 8.230 nan 0.000 0.433 32 L N -1.463 119.696 121.223 -0.107 0.000 2.046 32 L HA -0.253 4.087 4.340 0.000 0.000 0.208 32 L C 2.312 179.134 176.870 -0.080 0.000 1.077 32 L CA 1.772 56.563 54.840 -0.081 0.000 0.747 32 L CB -0.867 41.148 42.059 -0.073 0.000 0.896 32 L HN 0.336 nan 8.230 nan 0.000 0.432 33 T N 0.132 114.622 114.554 -0.107 0.000 2.833 33 T HA -0.211 4.139 4.350 0.000 0.000 0.269 33 T C 1.898 176.559 174.700 -0.064 0.000 1.054 33 T CA 0.997 63.045 62.100 -0.087 0.000 1.135 33 T CB -0.165 68.635 68.868 -0.114 0.000 0.869 33 T HN 0.225 nan 8.240 nan 0.000 0.466 34 L N 0.704 121.884 121.223 -0.072 0.000 1.988 34 L HA -0.108 4.232 4.340 0.000 0.000 0.207 34 L C 2.912 179.761 176.870 -0.034 0.000 1.071 34 L CA 1.560 56.374 54.840 -0.044 0.000 0.744 34 L CB -0.252 41.781 42.059 -0.044 0.000 0.893 34 L HN 0.168 nan 8.230 nan 0.000 0.433 35 R N -0.189 120.287 120.500 -0.040 0.000 2.117 35 R HA -0.201 4.139 4.340 0.000 0.000 0.243 35 R C 2.112 178.397 176.300 -0.027 0.000 1.143 35 R CA 1.615 57.695 56.100 -0.033 0.000 0.968 35 R CB -0.481 29.797 30.300 -0.037 0.000 0.863 35 R HN 0.443 nan 8.270 nan 0.000 0.444 36 I N 0.918 121.469 120.570 -0.031 0.000 2.202 36 I HA -0.268 3.902 4.170 0.000 0.000 0.242 36 I C 1.677 177.787 176.117 -0.011 0.000 1.091 36 I CA 1.479 62.763 61.300 -0.026 0.000 1.368 36 I CB -0.433 37.547 38.000 -0.033 0.000 1.058 36 I HN 0.252 nan 8.210 nan 0.000 0.410 37 N N 0.115 118.808 118.700 -0.011 0.000 2.289 37 N HA -0.143 4.597 4.740 0.000 0.000 0.184 37 N C 1.903 177.420 175.510 0.012 0.000 1.016 37 N CA 0.492 53.542 53.050 0.001 0.000 0.872 37 N CB 0.112 38.599 38.487 -0.001 0.000 0.973 37 N HN 0.224 nan 8.380 nan 0.000 0.433 38 R N 1.098 121.602 120.500 0.005 0.000 2.052 38 R HA 0.027 4.367 4.340 0.000 0.000 0.226 38 R C 2.267 178.589 176.300 0.037 0.000 1.145 38 R CA 0.539 56.646 56.100 0.011 0.000 0.952 38 R CB -1.251 29.043 30.300 -0.011 0.000 0.847 38 R HN 0.258 nan 8.270 nan 0.000 0.431 39 L N 1.554 122.795 121.223 0.030 0.000 1.990 39 L HA -0.262 4.078 4.340 0.000 0.000 0.213 39 L C 2.502 179.427 176.870 0.092 0.000 1.072 39 L CA 2.154 57.037 54.840 0.071 0.000 0.755 39 L CB -0.517 41.563 42.059 0.035 0.000 0.889 39 L HN 0.328 nan 8.230 nan 0.000 0.432 40 S N -0.785 114.943 115.700 0.047 0.000 2.372 40 S HA -0.324 4.146 4.470 0.000 0.000 0.227 40 S C 1.732 176.369 174.600 0.061 0.000 1.044 40 S CA 1.636 59.861 58.200 0.042 0.000 1.050 40 S CB -0.592 62.622 63.200 0.023 0.000 0.901 40 S HN 0.456 nan 8.310 nan 0.000 0.447 41 E N 1.495 121.735 120.200 0.067 0.000 2.013 41 E HA -0.222 4.128 4.350 0.000 0.000 0.202 41 E C 1.930 178.598 176.600 0.114 0.000 1.018 41 E CA 1.953 58.399 56.400 0.076 0.000 0.834 41 E CB -0.940 28.801 29.700 0.068 0.000 0.770 41 E HN 0.794 nan 8.360 nan 0.000 0.459 42 H N 0.301 119.383 119.070 0.021 0.000 2.260 42 H HA -0.185 4.371 4.556 0.000 0.000 0.288 42 H C 1.927 177.304 175.328 0.082 0.000 1.094 42 H CA 2.529 58.583 56.048 0.009 0.000 1.197 42 H CB -0.749 28.973 29.762 -0.066 0.000 1.346 42 H HN 0.243 nan 8.280 nan 0.000 0.486 43 L N 0.221 121.371 121.223 -0.122 0.000 2.450 43 L HA -0.140 4.200 4.340 0.000 0.000 0.224 43 L C 2.671 179.527 176.870 -0.023 0.000 1.149 43 L CA 1.401 56.159 54.840 -0.137 0.000 0.816 43 L CB -0.502 41.569 42.059 0.021 0.000 0.932 43 L HN 0.387 nan 8.230 nan 0.000 0.449 44 K N 0.268 120.679 120.400 0.018 0.000 2.148 44 K HA -0.111 4.209 4.320 0.000 0.000 0.204 44 K C 1.793 178.405 176.600 0.020 0.000 1.050 44 K CA 1.075 57.380 56.287 0.029 0.000 0.942 44 K CB 0.280 32.804 32.500 0.040 0.000 0.724 44 K HN 0.173 nan 8.250 nan 0.000 0.446 45 V N 0.117 120.058 119.914 0.045 0.000 2.795 45 V HA -0.032 4.088 4.120 0.000 0.000 0.243 45 V C 0.169 176.210 176.094 -0.089 0.000 1.069 45 V CA 0.739 63.055 62.300 0.026 0.000 1.089 45 V CB -0.178 31.723 31.823 0.129 0.000 0.756 45 V HN 0.244 nan 8.190 nan 0.000 0.471 46 H N 0.470 119.415 119.070 -0.207 0.000 2.565 46 H HA 0.319 4.875 4.556 0.000 0.000 0.231 46 H C 1.084 176.293 175.328 -0.198 0.000 1.692 46 H CA -0.403 55.511 56.048 -0.223 0.000 1.269 46 H CB 0.040 29.591 29.762 -0.352 0.000 1.615 46 H HN 0.251 nan 8.280 nan 0.000 0.554 47 K N 0.896 121.263 120.400 -0.054 0.000 2.103 47 K HA -0.122 4.198 4.320 0.000 0.000 0.207 47 K C 1.254 177.821 176.600 -0.055 0.000 1.048 47 K CA 1.107 57.379 56.287 -0.024 0.000 0.930 47 K CB 0.197 32.690 32.500 -0.013 0.000 0.716 47 K HN 0.298 nan 8.250 nan 0.000 0.444 48 K N 0.980 121.300 120.400 -0.134 0.000 2.525 48 K HA -0.064 4.256 4.320 0.000 0.000 0.192 48 K C 0.143 176.383 176.600 -0.600 0.000 1.029 48 K CA 0.354 56.434 56.287 -0.346 0.000 1.029 48 K CB 0.072 32.452 32.500 -0.199 0.000 0.814 48 K HN 0.056 nan 8.250 nan 0.000 0.503 49 D N 0.991 121.228 120.400 -0.271 0.000 2.608 49 D HA -0.022 4.618 4.640 0.000 0.000 0.224 49 D C 0.879 177.175 176.300 -0.007 0.000 1.123 49 D CA 0.067 53.991 54.000 -0.126 0.000 1.030 49 D CB 0.099 40.901 40.800 0.004 0.000 1.093 49 D HN 0.133 nan 8.370 nan 0.000 0.497 50 H N 1.193 120.355 119.070 0.153 0.000 2.326 50 H HA -0.101 4.455 4.556 0.000 0.000 0.301 50 H C 1.320 176.774 175.328 0.211 0.000 1.081 50 H CA 1.184 57.320 56.048 0.146 0.000 1.334 50 H CB -0.411 29.400 29.762 0.081 0.000 1.385 50 H HN 0.524 nan 8.280 nan 0.000 0.504 51 H N 0.478 119.653 119.070 0.176 0.000 2.394 51 H HA -0.104 4.452 4.556 0.000 0.000 0.297 51 H C 2.422 177.824 175.328 0.123 0.000 1.113 51 H CA 1.592 57.716 56.048 0.126 0.000 1.277 51 H CB -0.144 29.666 29.762 0.080 0.000 1.370 51 H HN 0.172 nan 8.280 nan 0.000 0.506 52 S N -0.864 114.992 115.700 0.259 0.000 2.371 52 S HA -0.178 4.292 4.470 0.000 0.000 0.224 52 S C 2.061 176.769 174.600 0.181 0.000 1.029 52 S CA 0.889 59.205 58.200 0.194 0.000 0.978 52 S CB -0.258 63.077 63.200 0.224 0.000 0.833 52 S HN 0.634 nan 8.310 nan 0.000 0.466 53 H N 2.053 121.194 119.070 0.118 0.000 2.390 53 H HA -0.103 4.453 4.556 0.000 0.000 0.298 53 H C 2.336 177.698 175.328 0.056 0.000 1.106 53 H CA 1.977 58.079 56.048 0.090 0.000 1.297 53 H CB -0.162 29.669 29.762 0.115 0.000 1.375 53 H HN 0.311 nan 8.280 nan 0.000 0.509 54 R N 0.142 120.756 120.500 0.190 0.000 2.081 54 R HA -0.081 4.259 4.340 0.000 0.000 0.235 54 R C 2.707 179.008 176.300 0.000 0.000 1.131 54 R CA 1.423 57.575 56.100 0.087 0.000 0.960 54 R CB -0.633 29.703 30.300 0.061 0.000 0.856 54 R HN 0.366 nan 8.270 nan 0.000 0.436 55 G N 1.486 110.297 108.800 0.018 0.000 2.469 55 G HA2 -0.306 3.654 3.960 0.000 0.000 0.219 55 G HA3 -0.306 3.654 3.960 0.000 0.000 0.219 55 G C 1.420 176.295 174.900 -0.042 0.000 1.150 55 G CA 0.913 46.012 45.100 -0.002 0.000 0.763 55 G HN 0.368 nan 8.290 nan 0.000 0.561 56 L N -0.537 120.636 121.223 -0.083 0.000 2.005 56 L HA 0.028 4.368 4.340 0.000 0.000 0.207 56 L C 2.667 179.441 176.870 -0.161 0.000 1.072 56 L CA 0.935 55.697 54.840 -0.131 0.000 0.744 56 L CB -0.291 41.652 42.059 -0.193 0.000 0.895 56 L HN 0.169 nan 8.230 nan 0.000 0.433 57 L N -0.166 120.911 121.223 -0.243 0.000 2.197 57 L HA -0.291 4.049 4.340 0.000 0.000 0.215 57 L C 2.346 179.172 176.870 -0.073 0.000 1.095 57 L CA 1.945 56.689 54.840 -0.160 0.000 0.764 57 L CB -0.509 41.490 42.059 -0.099 0.000 0.897 57 L HN 0.357 nan 8.230 nan 0.000 0.436 58 M N -2.780 116.785 119.600 -0.059 0.000 2.191 58 M HA -0.161 4.319 4.480 0.000 0.000 0.262 58 M C 2.246 178.523 176.300 -0.037 0.000 1.083 58 M CA 1.376 56.654 55.300 -0.036 0.000 1.154 58 M CB -0.273 32.312 32.600 -0.026 0.000 1.344 58 M HN 0.167 nan 8.290 nan 0.000 0.431 59 M N -0.137 119.437 119.600 -0.044 0.000 2.073 59 M HA -0.232 4.248 4.480 0.000 0.000 0.258 59 M C 2.170 178.446 176.300 -0.040 0.000 1.070 59 M CA 1.529 56.804 55.300 -0.041 0.000 1.103 59 M CB -0.692 31.881 32.600 -0.044 0.000 1.321 59 M HN 0.094 nan 8.290 nan 0.000 0.405 60 V N 0.305 120.191 119.914 -0.047 0.000 2.469 60 V HA -0.221 3.899 4.120 0.000 0.000 0.251 60 V C 2.442 178.522 176.094 -0.023 0.000 1.064 60 V CA 2.095 64.373 62.300 -0.037 0.000 1.066 60 V CB -1.485 30.312 31.823 -0.044 0.000 0.667 60 V HN 0.676 nan 8.190 nan 0.000 0.461 61 G N -1.072 107.713 108.800 -0.025 0.000 2.464 61 G HA2 -0.338 3.622 3.960 0.000 0.000 0.214 61 G HA3 -0.338 3.622 3.960 0.000 0.000 0.214 61 G C 1.449 176.343 174.900 -0.010 0.000 1.218 61 G CA 0.946 46.038 45.100 -0.014 0.000 0.794 61 G HN 0.470 nan 8.290 nan 0.000 0.542 62 Q N 0.355 120.145 119.800 -0.016 0.000 2.152 62 Q HA -0.120 4.220 4.340 0.000 0.000 0.206 62 Q C 2.453 178.448 176.000 -0.010 0.000 0.985 62 Q CA 2.032 57.825 55.803 -0.016 0.000 0.863 62 Q CB -0.337 28.386 28.738 -0.024 0.000 0.904 62 Q HN 0.564 nan 8.270 nan 0.000 0.422 63 R N -0.502 119.990 120.500 -0.013 0.000 2.070 63 R HA -0.094 4.246 4.340 0.000 0.000 0.232 63 R C 2.361 178.673 176.300 0.020 0.000 1.138 63 R CA 1.594 57.690 56.100 -0.007 0.000 0.936 63 R CB -0.291 29.997 30.300 -0.020 0.000 0.839 63 R HN 0.197 nan 8.270 nan 0.000 0.429 64 R N 0.044 120.555 120.500 0.020 0.000 2.170 64 R HA -0.187 4.153 4.340 0.000 0.000 0.242 64 R C 2.299 178.628 176.300 0.048 0.000 1.145 64 R CA 1.807 57.931 56.100 0.039 0.000 0.984 64 R CB -0.084 30.232 30.300 0.026 0.000 0.869 64 R HN 0.173 nan 8.270 nan 0.000 0.455 65 R N -0.257 120.264 120.500 0.035 0.000 2.100 65 R HA 0.031 4.371 4.340 0.000 0.000 0.220 65 R C 2.108 178.448 176.300 0.068 0.000 1.091 65 R CA 0.752 56.875 56.100 0.039 0.000 0.986 65 R CB 0.011 30.320 30.300 0.015 0.000 0.888 65 R HN 0.192 nan 8.270 nan 0.000 0.444 66 L N 0.286 121.546 121.223 0.063 0.000 2.027 66 L HA -0.144 4.196 4.340 0.000 0.000 0.206 66 L C 2.261 179.235 176.870 0.173 0.000 1.074 66 L CA 1.064 55.964 54.840 0.101 0.000 0.745 66 L CB -0.426 41.666 42.059 0.055 0.000 0.898 66 L HN 0.252 nan 8.230 nan 0.000 0.433 67 L N -0.267 121.048 121.223 0.153 0.000 2.081 67 L HA -0.283 4.057 4.340 0.000 0.000 0.212 67 L C 2.840 179.829 176.870 0.199 0.000 1.080 67 L CA 1.396 56.384 54.840 0.246 0.000 0.754 67 L CB -0.620 41.597 42.059 0.263 0.000 0.893 67 L HN 0.362 nan 8.230 nan 0.000 0.433 68 R N -0.324 120.245 120.500 0.116 0.000 2.082 68 R HA -0.272 4.068 4.340 0.000 0.000 0.234 68 R C 2.524 178.842 176.300 0.029 0.000 1.136 68 R CA 2.136 58.253 56.100 0.028 0.000 0.935 68 R CB -0.673 29.652 30.300 0.042 0.000 0.842 68 R HN 0.250 nan 8.270 nan 0.000 0.430 69 Y N 1.022 121.314 120.300 -0.013 0.000 2.151 69 Y HA -0.282 4.268 4.550 0.000 0.000 0.284 69 Y C 2.018 177.914 175.900 -0.006 0.000 1.166 69 Y CA 1.590 59.683 58.100 -0.011 0.000 1.163 69 Y CB -0.335 38.128 38.460 0.005 0.000 0.974 69 Y HN 0.142 nan 8.280 nan 0.000 0.511 70 L N 1.036 122.282 121.223 0.038 0.000 1.976 70 L HA -0.265 4.075 4.340 0.000 0.000 0.209 70 L C 2.350 179.144 176.870 -0.127 0.000 1.071 70 L CA 2.569 57.408 54.840 -0.002 0.000 0.746 70 L CB -1.612 40.597 42.059 0.249 0.000 0.890 70 L HN 0.555 nan 8.230 nan 0.000 0.432 71 Q N -0.435 119.191 119.800 -0.290 0.000 2.576 71 Q HA -0.218 4.122 4.340 0.000 0.000 0.218 71 Q C 1.861 177.660 176.000 -0.336 0.000 0.983 71 Q CA 1.215 56.657 55.803 -0.602 0.000 0.920 71 Q CB -0.060 27.909 28.738 -1.281 0.000 0.973 71 Q HN 0.423 nan 8.270 nan 0.000 0.528 72 R N -1.252 119.082 120.500 -0.277 0.000 2.394 72 R HA 0.087 4.427 4.340 0.000 0.000 0.220 72 R C 0.661 176.816 176.300 -0.241 0.000 0.887 72 R CA 0.282 56.246 56.100 -0.228 0.000 1.034 72 R CB 0.731 30.918 30.300 -0.188 0.000 1.179 72 R HN 0.165 nan 8.270 nan 0.000 0.561 73 E N -0.018 119.986 120.200 -0.326 0.000 2.511 73 E HA 0.107 4.457 4.350 0.000 0.000 0.209 73 E C -0.696 175.811 176.600 -0.155 0.000 0.986 73 E CA 0.236 56.466 56.400 -0.283 0.000 0.974 73 E CB 1.229 30.634 29.700 -0.491 0.000 1.030 73 E HN 0.152 nan 8.360 nan 0.000 0.490 74 D N 0.178 120.507 120.400 -0.117 0.000 3.198 74 D HA 0.007 4.647 4.640 0.000 0.000 0.237 74 D C -2.250 174.055 176.300 0.009 0.000 1.468 74 D CA -0.708 53.269 54.000 -0.038 0.000 0.948 74 D CB 0.748 41.541 40.800 -0.012 0.000 1.479 74 D HN -0.175 nan 8.370 nan 0.000 0.611 75 P HA -0.178 nan 4.420 nan 0.000 0.229 75 P C 0.901 178.281 177.300 0.133 0.000 1.147 75 P CA 0.931 64.057 63.100 0.042 0.000 0.766 75 P CB 0.752 32.444 31.700 -0.013 0.000 0.775 76 E N 0.824 121.077 120.200 0.088 0.000 2.035 76 E HA -0.025 4.325 4.350 0.000 0.000 0.191 76 E C 2.295 178.950 176.600 0.091 0.000 0.966 76 E CA 0.771 57.219 56.400 0.079 0.000 0.823 76 E CB -0.639 29.089 29.700 0.047 0.000 0.791 76 E HN -0.042 nan 8.360 nan 0.000 0.459 77 R N -0.540 120.009 120.500 0.083 0.000 2.140 77 R HA -0.246 4.094 4.340 0.000 0.000 0.250 77 R C 2.404 178.762 176.300 0.097 0.000 1.150 77 R CA 1.862 58.011 56.100 0.082 0.000 0.966 77 R CB -0.790 29.560 30.300 0.083 0.000 0.869 77 R HN 0.311 nan 8.270 nan 0.000 0.445 78 Y N 1.432 121.739 120.300 0.012 0.000 2.062 78 Y HA -0.279 4.271 4.550 0.000 0.000 0.272 78 Y C 2.569 178.480 175.900 0.019 0.000 1.117 78 Y CA 1.863 59.971 58.100 0.012 0.000 1.095 78 Y CB -0.524 37.933 38.460 -0.006 0.000 0.985 78 Y HN -0.128 nan 8.280 nan 0.000 0.479 79 R N 0.561 121.109 120.500 0.079 0.000 2.226 79 R HA -0.227 4.113 4.340 0.000 0.000 0.246 79 R C 1.884 178.137 176.300 -0.078 0.000 1.161 79 R CA 1.328 57.414 56.100 -0.024 0.000 0.997 79 R CB -0.520 29.859 30.300 0.132 0.000 0.870 79 R HN 0.550 nan 8.270 nan 0.000 0.465 80 A N 0.612 123.408 122.820 -0.040 0.000 1.911 80 A HA 0.018 4.338 4.320 0.000 0.000 0.212 80 A C 2.078 179.646 177.584 -0.027 0.000 1.189 80 A CA 0.387 52.412 52.037 -0.019 0.000 0.639 80 A CB -0.343 18.666 19.000 0.015 0.000 0.839 80 A HN 0.355 nan 8.150 nan 0.000 0.449 81 L N -0.125 121.073 121.223 -0.042 0.000 1.994 81 L HA -0.182 4.158 4.340 0.000 0.000 0.208 81 L C 2.474 179.310 176.870 -0.057 0.000 1.071 81 L CA 1.476 56.316 54.840 -0.000 0.000 0.745 81 L CB -0.372 41.671 42.059 -0.026 0.000 0.892 81 L HN 0.423 nan 8.230 nan 0.000 0.431 82 I N 0.237 120.680 120.570 -0.212 0.000 2.053 82 I HA -0.405 3.765 4.170 0.000 0.000 0.236 82 I C 2.580 178.642 176.117 -0.091 0.000 1.038 82 I CA 2.212 63.390 61.300 -0.203 0.000 1.304 82 I CB -0.614 37.183 38.000 -0.338 0.000 1.023 82 I HN 0.430 nan 8.210 nan 0.000 0.395 83 E N 1.424 121.574 120.200 -0.082 0.000 2.171 83 E HA -0.339 4.011 4.350 0.000 0.000 0.197 83 E C 2.073 178.668 176.600 -0.008 0.000 0.997 83 E CA 1.730 58.108 56.400 -0.037 0.000 0.810 83 E CB -0.459 29.223 29.700 -0.030 0.000 0.738 83 E HN 0.492 nan 8.360 nan 0.000 0.467 84 K N 0.414 120.820 120.400 0.010 0.000 2.148 84 K HA -0.034 4.287 4.320 0.000 0.000 0.204 84 K C 1.366 178.028 176.600 0.104 0.000 1.050 84 K CA 0.575 56.893 56.287 0.051 0.000 0.942 84 K CB 0.108 32.661 32.500 0.090 0.000 0.724 84 K HN 0.107 nan 8.250 nan 0.000 0.446 85 L N -2.044 119.232 121.223 0.088 0.000 2.721 85 L HA 0.283 4.623 4.340 0.000 0.000 0.154 85 L C 1.396 178.283 176.870 0.028 0.000 1.831 85 L CA 0.005 54.891 54.840 0.076 0.000 2.816 85 L CB 0.260 42.328 42.059 0.016 0.000 3.008 85 L HN 0.143 nan 8.230 nan 0.000 0.696 86 G N -0.693 108.110 108.800 0.005 0.000 4.008 86 G HA2 0.328 4.288 3.960 0.000 0.000 0.278 86 G HA3 0.328 4.288 3.960 0.000 0.000 0.278 86 G C 0.139 175.032 174.900 -0.011 0.000 1.021 86 G CA -0.267 44.833 45.100 -0.001 0.000 0.833 86 G HN 0.157 nan 8.290 nan 0.000 0.454 87 I N 0.742 121.297 120.570 -0.025 0.000 2.634 87 I HA 0.458 4.628 4.170 0.000 0.000 0.284 87 I C 0.935 177.038 176.117 -0.024 0.000 1.124 87 I CA -0.425 60.859 61.300 -0.027 0.000 1.417 87 I CB 0.850 38.823 38.000 -0.045 0.000 1.396 87 I HN 0.154 nan 8.210 nan 0.000 0.571 88 R N 2.356 122.852 120.500 -0.007 0.000 4.182 88 R HA -0.006 4.334 4.340 0.000 0.000 0.314 88 R C -0.714 175.588 176.300 0.003 0.000 0.241 88 R CA 0.888 56.990 56.100 0.003 0.000 1.046 88 R CB -1.207 29.092 30.300 -0.003 0.000 1.184 88 R HN 1.110 nan 8.270 nan 0.000 0.463 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