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 2wro_1_2 DATA FIRST_RESID 2 DATA SEQUENCE KLSEVRKQLE EARKLSPVEL EKLVREKKRE LMELRFQASI GQLSQNHKIR DATA SEQUENCE DLKRQIARLL TVLNEKRRQN A 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 K HA 0.000 nan 4.320 nan 0.000 0.000 2 K C 0.000 176.611 176.600 0.018 0.000 0.000 2 K CA 0.000 56.302 56.287 0.024 0.000 0.000 2 K CB 0.000 32.522 32.500 0.036 0.000 0.000 3 L N -0.213 121.018 121.223 0.014 0.000 2.121 3 L HA 0.166 4.506 4.340 0.000 0.000 0.200 3 L C 1.197 178.072 176.870 0.009 0.000 1.077 3 L CA 1.296 56.142 54.840 0.011 0.000 0.766 3 L CB -0.096 41.969 42.059 0.009 0.000 0.931 3 L HN 0.128 nan 8.230 nan 0.000 0.452 4 S N 0.204 115.909 115.700 0.008 0.000 2.481 4 S HA -0.138 4.332 4.470 0.000 0.000 0.231 4 S C 1.470 176.073 174.600 0.006 0.000 0.996 4 S CA 1.168 59.372 58.200 0.006 0.000 0.942 4 S CB -0.238 62.965 63.200 0.006 0.000 0.768 4 S HN 0.599 nan 8.310 nan 0.000 0.520 5 E N 0.736 120.941 120.200 0.007 0.000 2.274 5 E HA -0.037 4.313 4.350 0.000 0.000 0.194 5 E C 1.557 178.160 176.600 0.006 0.000 0.996 5 E CA 0.804 57.208 56.400 0.007 0.000 0.840 5 E CB -0.274 29.431 29.700 0.008 0.000 0.772 5 E HN 0.346 nan 8.360 nan 0.000 0.491 6 V N 1.664 121.581 119.914 0.006 0.000 2.488 6 V HA -0.177 3.943 4.120 0.000 0.000 0.246 6 V C 2.285 178.381 176.094 0.004 0.000 1.046 6 V CA 1.870 64.173 62.300 0.005 0.000 1.053 6 V CB -0.581 31.246 31.823 0.006 0.000 0.679 6 V HN 0.206 nan 8.190 nan 0.000 0.458 7 R N 0.984 121.487 120.500 0.004 0.000 2.091 7 R HA -0.149 4.191 4.340 0.000 0.000 0.238 7 R C 2.263 178.565 176.300 0.003 0.000 1.136 7 R CA 1.439 57.541 56.100 0.003 0.000 0.959 7 R CB -0.468 29.834 30.300 0.003 0.000 0.856 7 R HN 0.441 nan 8.270 nan 0.000 0.437 8 K N 0.499 120.900 120.400 0.003 0.000 2.217 8 K HA -0.101 4.219 4.320 0.000 0.000 0.202 8 K C 2.163 178.764 176.600 0.002 0.000 1.051 8 K CA 1.087 57.375 56.287 0.002 0.000 0.952 8 K CB 0.071 32.573 32.500 0.003 0.000 0.736 8 K HN 0.185 nan 8.250 nan 0.000 0.453 9 Q N 0.937 120.739 119.800 0.002 0.000 1.994 9 Q HA -0.014 4.326 4.340 0.000 0.000 0.198 9 Q C 1.840 177.841 176.000 0.001 0.000 0.976 9 Q CA 1.022 56.826 55.803 0.001 0.000 0.828 9 Q CB 0.020 28.759 28.738 0.002 0.000 0.894 9 Q HN 0.189 nan 8.270 nan 0.000 0.432 10 L N 0.780 122.004 121.223 0.002 0.000 2.633 10 L HA -0.157 4.184 4.340 0.000 0.000 0.235 10 L C 1.374 178.245 176.870 0.001 0.000 1.163 10 L CA 0.659 55.500 54.840 0.001 0.000 0.859 10 L CB 0.033 42.093 42.059 0.002 0.000 0.973 10 L HN 0.342 nan 8.230 nan 0.000 0.451 11 E N -0.722 119.479 120.200 0.001 0.000 2.110 11 E HA -0.126 4.224 4.350 0.000 0.000 0.193 11 E C 1.701 178.302 176.600 0.000 0.000 0.950 11 E CA 0.318 56.718 56.400 0.001 0.000 0.840 11 E CB 0.160 29.860 29.700 0.001 0.000 0.809 11 E HN 0.423 nan 8.360 nan 0.000 0.465 12 E N 0.826 121.026 120.200 0.000 0.000 2.106 12 E HA -0.166 4.184 4.350 0.000 0.000 0.192 12 E C 1.977 178.577 176.600 -0.001 0.000 0.984 12 E CA 0.772 57.172 56.400 -0.001 0.000 0.806 12 E CB 0.001 29.701 29.700 -0.001 0.000 0.750 12 E HN 0.168 nan 8.360 nan 0.000 0.458 13 A N 1.373 124.193 122.820 -0.001 0.000 1.841 13 A HA -0.214 4.106 4.320 0.000 0.000 0.216 13 A C 2.058 179.641 177.584 -0.000 0.000 1.199 13 A CA 1.546 53.583 52.037 -0.001 0.000 0.621 13 A CB -0.529 18.471 19.000 -0.000 0.000 0.835 13 A HN 0.102 nan 8.150 nan 0.000 0.445 14 R N -0.081 120.419 120.500 0.000 0.000 2.241 14 R HA -0.127 4.213 4.340 0.000 0.000 0.224 14 R C 2.034 178.334 176.300 -0.000 0.000 1.101 14 R CA 1.535 57.635 56.100 0.000 0.000 0.995 14 R CB -0.167 30.133 30.300 0.001 0.000 0.870 14 R HN 0.803 nan 8.270 nan 0.000 0.463 15 K N 0.143 120.543 120.400 -0.000 0.000 2.323 15 K HA 0.034 4.354 4.320 0.000 0.000 0.197 15 K C 1.278 177.877 176.600 -0.001 0.000 1.043 15 K CA 0.245 56.531 56.287 -0.000 0.000 0.997 15 K CB -0.046 32.454 32.500 -0.000 0.000 0.807 15 K HN 0.060 nan 8.250 nan 0.000 0.497 16 L N 3.629 124.852 121.223 -0.001 0.000 4.158 16 L HA -0.193 4.147 4.340 0.000 0.000 0.266 16 L C -0.620 176.249 176.870 -0.002 0.000 1.280 16 L CA 0.648 55.487 54.840 -0.002 0.000 0.815 16 L CB -1.645 40.413 42.059 -0.002 0.000 1.221 16 L HN 0.436 nan 8.230 nan 0.000 0.444 17 S N -3.399 112.300 115.700 -0.001 0.000 3.535 17 S HA -0.169 4.301 4.470 0.000 0.000 0.851 17 S C -1.374 173.226 174.600 -0.001 0.000 1.248 17 S CA -0.276 57.923 58.200 -0.001 0.000 0.856 17 S CB -1.241 61.959 63.200 -0.002 0.000 0.517 17 S HN 0.225 nan 8.310 nan 0.000 0.312 18 P HA -0.094 nan 4.420 nan 0.000 0.204 18 P C 1.519 178.818 177.300 -0.001 0.000 1.012 18 P CA 1.325 64.424 63.100 -0.001 0.000 0.835 18 P CB -0.334 31.365 31.700 -0.001 0.000 0.603 19 V N 0.628 120.541 119.914 -0.001 0.000 2.428 19 V HA -0.252 3.868 4.120 0.000 0.000 0.255 19 V C 2.884 178.977 176.094 -0.002 0.000 1.080 19 V CA 2.527 64.826 62.300 -0.002 0.000 1.083 19 V CB -1.729 30.093 31.823 -0.002 0.000 0.665 19 V HN 0.335 nan 8.190 nan 0.000 0.461 20 E N 0.693 120.892 120.200 -0.002 0.000 2.058 20 E HA -0.251 4.099 4.350 0.000 0.000 0.194 20 E C 2.055 178.653 176.600 -0.003 0.000 0.997 20 E CA 1.800 58.198 56.400 -0.003 0.000 0.801 20 E CB -0.536 29.162 29.700 -0.003 0.000 0.746 20 E HN 0.556 nan 8.360 nan 0.000 0.450 21 L N 0.332 121.553 121.223 -0.003 0.000 2.093 21 L HA -0.153 4.187 4.340 0.000 0.000 0.208 21 L C 2.197 179.066 176.870 -0.003 0.000 1.085 21 L CA 1.660 56.499 54.840 -0.003 0.000 0.755 21 L CB -0.326 41.732 42.059 -0.002 0.000 0.904 21 L HN 0.269 nan 8.230 nan 0.000 0.435 22 E N -0.091 120.108 120.200 -0.002 0.000 2.171 22 E HA -0.299 4.051 4.350 0.000 0.000 0.197 22 E C 1.898 178.496 176.600 -0.003 0.000 0.997 22 E CA 1.311 57.710 56.400 -0.002 0.000 0.810 22 E CB -0.062 29.637 29.700 -0.002 0.000 0.738 22 E HN 0.516 nan 8.360 nan 0.000 0.467 23 K N 0.448 120.845 120.400 -0.004 0.000 2.365 23 K HA 0.042 4.362 4.320 0.000 0.000 0.197 23 K C 2.110 178.706 176.600 -0.007 0.000 1.042 23 K CA 0.013 56.297 56.287 -0.006 0.000 0.987 23 K CB 0.145 32.642 32.500 -0.006 0.000 0.779 23 K HN 0.111 nan 8.250 nan 0.000 0.484 24 L N 0.414 121.634 121.223 -0.006 0.000 1.988 24 L HA -0.153 4.187 4.340 0.000 0.000 0.207 24 L C 1.891 178.757 176.870 -0.008 0.000 1.071 24 L CA 1.278 56.114 54.840 -0.007 0.000 0.744 24 L CB -0.031 42.025 42.059 -0.005 0.000 0.893 24 L HN -0.088 nan 8.230 nan 0.000 0.433 25 V N -0.266 119.645 119.914 -0.006 0.000 2.649 25 V HA -0.107 4.013 4.120 0.000 0.000 0.248 25 V C 2.338 178.428 176.094 -0.006 0.000 1.054 25 V CA 1.178 63.475 62.300 -0.005 0.000 1.073 25 V CB -0.679 31.142 31.823 -0.002 0.000 0.699 25 V HN 0.447 nan 8.190 nan 0.000 0.463 26 R N -0.011 120.486 120.500 -0.005 0.000 2.395 26 R HA -0.116 4.224 4.340 0.000 0.000 0.202 26 R C 1.585 177.879 176.300 -0.010 0.000 1.088 26 R CA 0.983 57.080 56.100 -0.006 0.000 1.090 26 R CB 0.070 30.367 30.300 -0.005 0.000 0.876 26 R HN 0.673 nan 8.270 nan 0.000 0.477 27 E N -1.176 119.017 120.200 -0.012 0.000 3.635 27 E HA 0.028 4.378 4.350 0.000 0.000 0.183 27 E C 0.952 177.539 176.600 -0.022 0.000 1.263 27 E CA -0.554 55.836 56.400 -0.018 0.000 1.427 27 E CB 0.288 29.978 29.700 -0.017 0.000 1.724 27 E HN -0.055 nan 8.360 nan 0.000 0.520 28 K N 1.518 121.907 120.400 -0.018 0.000 2.163 28 K HA -0.221 4.099 4.320 0.000 0.000 0.210 28 K C 1.822 178.410 176.600 -0.020 0.000 1.048 28 K CA 1.219 57.495 56.287 -0.019 0.000 0.928 28 K CB -0.144 32.348 32.500 -0.013 0.000 0.716 28 K HN 0.062 nan 8.250 nan 0.000 0.459 29 K N 0.308 120.699 120.400 -0.014 0.000 2.103 29 K HA -0.186 4.134 4.320 0.000 0.000 0.207 29 K C 2.006 178.591 176.600 -0.025 0.000 1.048 29 K CA 0.917 57.200 56.287 -0.008 0.000 0.930 29 K CB -0.313 32.187 32.500 0.001 0.000 0.716 29 K HN 0.238 nan 8.250 nan 0.000 0.444 30 R N 1.193 121.669 120.500 -0.041 0.000 2.228 30 R HA -0.204 4.136 4.340 0.000 0.000 0.259 30 R C 1.618 177.855 176.300 -0.106 0.000 1.183 30 R CA 1.737 57.792 56.100 -0.075 0.000 1.002 30 R CB 0.082 30.342 30.300 -0.065 0.000 0.879 30 R HN 0.283 nan 8.270 nan 0.000 0.467 31 E N -0.361 119.796 120.200 -0.072 0.000 2.330 31 E HA -0.020 4.330 4.350 0.000 0.000 0.200 31 E C 1.870 178.446 176.600 -0.040 0.000 0.922 31 E CA 0.027 56.384 56.400 -0.073 0.000 0.935 31 E CB 0.062 29.730 29.700 -0.054 0.000 0.917 31 E HN 0.335 nan 8.360 nan 0.000 0.491 32 L N 1.134 122.348 121.223 -0.015 0.000 2.129 32 L HA -0.226 4.114 4.340 0.000 0.000 0.212 32 L C 2.188 179.092 176.870 0.057 0.000 1.087 32 L CA 0.993 55.843 54.840 0.017 0.000 0.757 32 L CB -0.067 42.006 42.059 0.023 0.000 0.896 32 L HN 0.200 nan 8.230 nan 0.000 0.434 33 M N 0.120 119.732 119.600 0.020 0.000 3.460 33 M HA -0.205 4.275 4.480 0.000 0.000 0.291 33 M C 1.803 178.029 176.300 -0.123 0.000 1.190 33 M CA 1.958 57.261 55.300 0.005 0.000 1.053 33 M CB -0.425 32.063 32.600 -0.187 0.000 1.036 33 M HN 0.148 nan 8.290 nan 0.000 0.624 34 E N -0.048 119.882 120.200 -0.450 0.000 2.786 34 E HA -0.338 4.012 4.350 0.000 0.000 0.237 34 E C 1.636 178.201 176.600 -0.059 0.000 0.950 34 E CA 2.969 59.148 56.400 -0.368 0.000 1.380 34 E CB -1.412 28.170 29.700 -0.197 0.000 1.351 34 E HN 0.587 nan 8.360 nan 0.000 0.484 35 L N 1.366 122.595 121.223 0.011 0.000 2.089 35 L HA -0.232 4.108 4.340 0.000 0.000 0.213 35 L C 2.032 179.001 176.870 0.165 0.000 1.079 35 L CA 2.827 57.709 54.840 0.070 0.000 0.758 35 L CB -1.053 41.020 42.059 0.023 0.000 0.891 35 L HN 0.474 nan 8.230 nan 0.000 0.433 36 R N -1.821 118.842 120.500 0.273 0.000 2.340 36 R HA -0.019 4.321 4.340 0.000 0.000 0.215 36 R C 0.704 177.147 176.300 0.239 0.000 1.017 36 R CA 0.602 56.840 56.100 0.229 0.000 1.111 36 R CB -0.300 30.101 30.300 0.167 0.000 1.049 36 R HN 0.299 nan 8.270 nan 0.000 0.490 37 F N -0.071 119.876 119.950 -0.005 0.000 2.640 37 F HA 0.227 4.754 4.527 0.000 0.000 0.285 37 F C 2.162 177.960 175.800 -0.003 0.000 1.031 37 F CA -0.172 57.826 58.000 -0.004 0.000 1.240 37 F CB -0.180 38.818 39.000 -0.004 0.000 1.011 37 F HN -0.088 nan 8.300 nan 0.000 0.656 38 Q N 0.544 120.473 119.800 0.214 0.000 2.079 38 Q HA -0.042 4.299 4.340 0.000 0.000 0.200 38 Q C 2.135 178.178 176.000 0.072 0.000 0.974 38 Q CA 1.586 57.455 55.803 0.109 0.000 0.840 38 Q CB -0.530 28.252 28.738 0.072 0.000 0.898 38 Q HN 0.349 nan 8.270 nan 0.000 0.430 39 A N 0.726 123.586 122.820 0.067 0.000 2.238 39 A HA 0.043 4.364 4.320 0.000 0.000 0.208 39 A C 1.867 179.469 177.584 0.029 0.000 1.177 39 A CA 0.366 52.428 52.037 0.042 0.000 0.804 39 A CB 0.044 19.068 19.000 0.040 0.000 0.823 39 A HN 0.181 nan 8.150 nan 0.000 0.482 40 S N -0.044 115.676 115.700 0.033 0.000 2.603 40 S HA 0.087 4.557 4.470 0.000 0.000 0.220 40 S C 1.467 176.069 174.600 0.004 0.000 0.967 40 S CA 0.714 58.913 58.200 -0.001 0.000 0.920 40 S CB -0.491 62.686 63.200 -0.038 0.000 0.773 40 S HN 0.764 nan 8.310 nan 0.000 0.529 41 I N -1.445 119.138 120.570 0.022 0.000 4.229 41 I HA 0.519 4.689 4.170 0.000 0.000 0.228 41 I C 1.831 177.956 176.117 0.013 0.000 0.998 41 I CA 0.763 62.074 61.300 0.019 0.000 1.530 41 I CB -0.596 37.421 38.000 0.028 0.000 1.406 41 I HN 0.146 nan 8.210 nan 0.000 0.449 42 G N -0.688 108.122 108.800 0.017 0.000 2.818 42 G HA2 0.275 4.235 3.960 0.000 0.000 0.170 42 G HA3 0.275 4.235 3.960 0.000 0.000 0.170 42 G C 0.163 175.073 174.900 0.017 0.000 1.345 42 G CA -0.057 45.051 45.100 0.014 0.000 0.861 42 G HN 0.431 nan 8.290 nan 0.000 0.936 43 Q N -1.010 118.803 119.800 0.021 0.000 2.668 43 Q HA 0.735 5.075 4.340 0.000 0.000 0.298 43 Q C 0.152 176.168 176.000 0.028 0.000 1.071 43 Q CA -0.850 54.967 55.803 0.023 0.000 0.789 43 Q CB 2.102 30.852 28.738 0.020 0.000 1.497 43 Q HN 0.129 nan 8.270 nan 0.000 0.460 44 L N 0.112 121.352 121.223 0.029 0.000 4.885 44 L HA -0.196 4.144 4.340 0.000 0.000 0.404 44 L C -0.621 176.271 176.870 0.036 0.000 0.970 44 L CA 0.375 55.234 54.840 0.031 0.000 1.426 44 L CB -1.115 40.965 42.059 0.034 0.000 1.934 44 L HN 0.599 nan 8.230 nan 0.000 0.613 45 S N 0.732 116.454 115.700 0.037 0.000 2.414 45 S HA 0.497 4.967 4.470 0.000 0.000 0.290 45 S C 0.237 174.871 174.600 0.057 0.000 1.160 45 S CA -0.430 57.794 58.200 0.040 0.000 1.069 45 S CB 1.463 64.682 63.200 0.032 0.000 1.012 45 S HN 0.255 nan 8.310 nan 0.000 0.510 46 Q N 2.492 122.332 119.800 0.068 0.000 3.605 46 Q HA 0.267 4.607 4.340 0.000 0.000 0.222 46 Q C 0.143 176.247 176.000 0.174 0.000 0.915 46 Q CA -0.394 55.486 55.803 0.128 0.000 0.731 46 Q CB 0.572 29.403 28.738 0.156 0.000 1.423 46 Q HN 0.694 nan 8.270 nan 0.000 0.446 47 N N 1.558 120.351 118.700 0.154 0.000 1.528 47 N HA -0.351 4.389 4.740 0.000 0.000 0.120 47 N C 1.430 177.040 175.510 0.167 0.000 0.470 47 N CA 2.622 55.757 53.050 0.141 0.000 0.790 47 N CB -0.918 37.639 38.487 0.117 0.000 0.692 47 N HN 0.734 nan 8.380 nan 0.000 1.361 48 H N 0.850 119.926 119.070 0.009 0.000 2.314 48 H HA -0.160 4.396 4.556 0.000 0.000 0.288 48 H C 1.232 176.566 175.328 0.010 0.000 1.091 48 H CA 2.053 58.106 56.048 0.008 0.000 1.155 48 H CB -1.031 28.735 29.762 0.007 0.000 1.362 48 H HN 0.218 nan 8.280 nan 0.000 0.530 49 K N 0.574 120.602 120.400 -0.620 0.000 2.589 49 K HA -0.060 4.260 4.320 0.000 0.000 0.195 49 K C 1.923 178.429 176.600 -0.156 0.000 1.042 49 K CA 0.804 56.853 56.287 -0.396 0.000 0.940 49 K CB -0.187 32.019 32.500 -0.490 0.000 0.776 49 K HN 0.373 nan 8.250 nan 0.000 0.487 50 I N -0.065 120.456 120.570 -0.082 0.000 2.681 50 I HA -0.128 4.042 4.170 0.000 0.000 0.247 50 I C 2.301 178.416 176.117 -0.005 0.000 1.091 50 I CA 0.754 62.039 61.300 -0.025 0.000 1.442 50 I CB -0.398 37.603 38.000 0.002 0.000 1.219 50 I HN 0.056 nan 8.210 nan 0.000 0.451 51 R N 0.728 121.233 120.500 0.008 0.000 2.115 51 R HA -0.075 4.265 4.340 0.000 0.000 0.230 51 R C 1.508 177.812 176.300 0.008 0.000 1.111 51 R CA 1.624 57.732 56.100 0.013 0.000 0.976 51 R CB -0.907 29.406 30.300 0.021 0.000 0.870 51 R HN 0.258 nan 8.270 nan 0.000 0.445 52 D N 1.048 121.450 120.400 0.004 0.000 2.123 52 D HA -0.168 4.472 4.640 0.000 0.000 0.196 52 D C 1.937 178.232 176.300 -0.008 0.000 0.992 52 D CA 1.368 55.368 54.000 0.000 0.000 0.833 52 D CB -0.054 40.742 40.800 -0.006 0.000 0.954 52 D HN 0.267 nan 8.370 nan 0.000 0.455 53 L N 0.878 122.091 121.223 -0.017 0.000 2.072 53 L HA -0.151 4.189 4.340 0.000 0.000 0.205 53 L C 2.501 179.370 176.870 -0.001 0.000 1.079 53 L CA 1.033 55.864 54.840 -0.013 0.000 0.752 53 L CB -0.105 41.942 42.059 -0.019 0.000 0.906 53 L HN -0.073 nan 8.230 nan 0.000 0.436 54 K N 0.190 120.593 120.400 0.004 0.000 1.988 54 K HA -0.267 4.053 4.320 0.000 0.000 0.221 54 K C 2.085 178.689 176.600 0.007 0.000 1.053 54 K CA 2.071 58.364 56.287 0.010 0.000 0.959 54 K CB -0.186 32.321 32.500 0.011 0.000 0.728 54 K HN 0.256 nan 8.250 nan 0.000 0.447 55 R N 0.322 120.826 120.500 0.006 0.000 2.237 55 R HA -0.057 4.283 4.340 0.000 0.000 0.219 55 R C 2.233 178.535 176.300 0.004 0.000 1.080 55 R CA 0.562 56.666 56.100 0.006 0.000 0.995 55 R CB -0.075 30.229 30.300 0.007 0.000 0.875 55 R HN 0.418 nan 8.270 nan 0.000 0.462 56 Q N 0.457 120.258 119.800 0.001 0.000 2.439 56 Q HA -0.108 4.233 4.340 0.000 0.000 0.211 56 Q C 1.553 177.553 176.000 -0.000 0.000 0.978 56 Q CA 0.929 56.731 55.803 -0.001 0.000 0.897 56 Q CB 0.289 29.024 28.738 -0.006 0.000 0.956 56 Q HN 0.387 nan 8.270 nan 0.000 0.483 57 I N -2.022 118.549 120.570 0.002 0.000 3.445 57 I HA 0.050 4.220 4.170 0.000 0.000 0.288 57 I C 2.132 178.251 176.117 0.003 0.000 1.198 57 I CA 0.625 61.927 61.300 0.002 0.000 1.417 57 I CB -1.712 36.291 38.000 0.004 0.000 1.205 57 I HN -0.118 nan 8.210 nan 0.000 0.448 58 A N 3.614 126.436 122.820 0.004 0.000 1.849 58 A HA -0.262 4.058 4.320 0.000 0.000 0.216 58 A C 2.529 180.115 177.584 0.003 0.000 1.225 58 A CA 2.906 54.945 52.037 0.004 0.000 0.653 58 A CB -1.056 17.947 19.000 0.005 0.000 0.844 58 A HN 0.512 nan 8.150 nan 0.000 0.453 59 R N -0.303 120.199 120.500 0.003 0.000 2.117 59 R HA -0.112 4.228 4.340 0.000 0.000 0.243 59 R C 2.113 178.414 176.300 0.002 0.000 1.143 59 R CA 1.792 57.894 56.100 0.003 0.000 0.968 59 R CB -0.926 29.376 30.300 0.003 0.000 0.863 59 R HN 0.489 nan 8.270 nan 0.000 0.444 60 L N 0.959 122.183 121.223 0.002 0.000 2.046 60 L HA -0.108 4.232 4.340 0.000 0.000 0.208 60 L C 2.396 179.266 176.870 0.001 0.000 1.077 60 L CA 1.335 56.175 54.840 0.001 0.000 0.747 60 L CB -0.119 41.940 42.059 -0.000 0.000 0.896 60 L HN 0.265 nan 8.230 nan 0.000 0.432 61 L N -1.401 119.823 121.223 0.002 0.000 2.478 61 L HA -0.091 4.249 4.340 0.000 0.000 0.223 61 L C 2.253 179.125 176.870 0.002 0.000 1.140 61 L CA 0.534 55.375 54.840 0.002 0.000 0.842 61 L CB -0.554 41.507 42.059 0.003 0.000 0.953 61 L HN 0.246 nan 8.230 nan 0.000 0.452 62 T N -0.722 113.833 114.554 0.002 0.000 2.904 62 T HA -0.096 4.254 4.350 0.000 0.000 0.267 62 T C 2.022 176.723 174.700 0.002 0.000 1.059 62 T CA 0.833 62.934 62.100 0.002 0.000 1.137 62 T CB -0.075 68.795 68.868 0.002 0.000 0.879 62 T HN 0.042 nan 8.240 nan 0.000 0.467 63 V N 1.739 121.654 119.914 0.001 0.000 2.216 63 V HA -0.096 4.024 4.120 0.000 0.000 0.242 63 V C 2.402 178.496 176.094 0.001 0.000 1.042 63 V CA 1.397 63.697 62.300 0.001 0.000 0.991 63 V CB -0.837 30.986 31.823 0.000 0.000 0.633 63 V HN 0.371 nan 8.190 nan 0.000 0.449 64 L N 0.121 121.344 121.223 0.000 0.000 2.283 64 L HA -0.291 4.049 4.340 0.000 0.000 0.217 64 L C 2.124 178.995 176.870 0.001 0.000 1.104 64 L CA 1.786 56.627 54.840 0.000 0.000 0.772 64 L CB -0.346 41.713 42.059 0.000 0.000 0.899 64 L HN 0.480 nan 8.230 nan 0.000 0.439 65 N N -0.520 118.180 118.700 0.001 0.000 2.278 65 N HA -0.151 4.589 4.740 0.000 0.000 0.181 65 N C 1.606 177.117 175.510 0.001 0.000 1.023 65 N CA 1.182 54.233 53.050 0.001 0.000 0.862 65 N CB -0.018 38.470 38.487 0.001 0.000 1.003 65 N HN 0.464 nan 8.380 nan 0.000 0.431 66 E N 1.129 121.330 120.200 0.001 0.000 2.070 66 E HA -0.241 4.110 4.350 0.000 0.000 0.197 66 E C 1.261 177.862 176.600 0.001 0.000 1.004 66 E CA 1.186 57.587 56.400 0.001 0.000 0.805 66 E CB -0.066 29.634 29.700 0.001 0.000 0.744 66 E HN 0.081 nan 8.360 nan 0.000 0.451 67 K N 0.786 121.187 120.400 0.001 0.000 2.002 67 K HA -0.122 4.198 4.320 0.000 0.000 0.209 67 K C 2.175 178.775 176.600 0.000 0.000 1.048 67 K CA 1.310 57.597 56.287 0.000 0.000 0.930 67 K CB -0.474 32.026 32.500 0.000 0.000 0.714 67 K HN 0.093 nan 8.250 nan 0.000 0.438 68 R N 1.308 121.809 120.500 0.000 0.000 2.447 68 R HA -0.098 4.242 4.340 0.000 0.000 0.215 68 R C 1.000 177.300 176.300 0.001 0.000 1.130 68 R CA 0.771 56.871 56.100 0.000 0.000 1.075 68 R CB -0.093 30.208 30.300 0.001 0.000 0.824 68 R HN 0.092 nan 8.270 nan 0.000 0.484 69 R N -0.832 119.668 120.500 0.001 0.000 2.577 69 R HA 0.088 4.428 4.340 0.000 0.000 0.344 69 R C 0.208 176.508 176.300 0.001 0.000 1.037 69 R CA 0.243 56.344 56.100 0.001 0.000 1.102 69 R CB 0.671 30.971 30.300 0.001 0.000 1.313 69 R HN 0.345 nan 8.270 nan 0.000 0.561 70 Q N -2.189 117.611 119.800 0.000 0.000 1.321 70 Q HA 0.108 4.448 4.340 0.000 0.000 0.129 70 Q C -0.736 175.264 176.000 0.000 0.000 0.724 70 Q CA -0.347 55.456 55.803 0.000 0.000 0.623 70 Q CB 0.002 28.741 28.738 0.000 0.000 1.107 70 Q HN -0.054 nan 8.270 nan 0.000 0.324 71 N N 0.815 119.515 118.700 0.000 0.000 2.707 71 N HA 0.680 5.420 4.740 0.000 0.000 0.249 71 N C -1.432 174.078 175.510 -0.000 0.000 1.299 71 N CA 0.608 53.658 53.050 -0.000 0.000 0.769 71 N CB 1.948 40.435 38.487 -0.000 0.000 1.236 71 N HN 0.428 nan 8.380 nan 0.000 0.524 72 A N 0.000 122.820 122.820 -0.000 0.000 0.000 72 A HA 0.000 4.320 4.320 0.000 0.000 0.000 72 A CA 0.000 52.037 52.037 -0.000 0.000 0.000 72 A CB 0.000 19.000 19.000 -0.000 0.000 0.000 72 A HN 0.000 nan 8.150 nan 0.000 0.000