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 2hgr_1_R 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 0.000 177.297 177.300 -0.005 0.000 1.155 2 P CA 0.000 63.094 63.100 -0.010 0.000 0.800 2 P CB 0.000 31.689 31.700 -0.018 0.000 0.726 3 I N 1.057 121.625 120.570 -0.004 0.000 4.127 3 I HA -0.095 4.075 4.170 -0.000 0.000 0.344 3 I C 0.405 176.522 176.117 0.001 0.000 1.072 3 I CA 0.831 62.131 61.300 -0.000 0.000 2.805 3 I CB -2.263 35.736 38.000 -0.001 0.000 1.912 3 I HN 0.259 nan 8.210 nan 0.000 1.330 4 T N 1.749 116.304 114.554 0.002 0.000 2.840 4 T HA 0.156 4.506 4.350 -0.000 0.000 0.276 4 T C 1.364 176.068 174.700 0.005 0.000 0.912 4 T CA -0.843 61.259 62.100 0.003 0.000 1.116 4 T CB 0.162 69.031 68.868 0.003 0.000 0.895 4 T HN 0.548 nan 8.240 nan 0.000 0.570 5 K N 2.803 123.206 120.400 0.004 0.000 2.030 5 K HA -0.308 4.012 4.320 -0.000 0.000 0.222 5 K C 2.195 178.799 176.600 0.007 0.000 1.056 5 K CA 1.963 58.253 56.287 0.005 0.000 0.957 5 K CB -0.475 32.027 32.500 0.004 0.000 0.727 5 K HN 0.751 nan 8.250 nan 0.000 0.452 6 E N 2.343 122.546 120.200 0.006 0.000 2.028 6 E HA -0.274 4.076 4.350 -0.000 0.000 0.217 6 E C 1.913 178.518 176.600 0.008 0.000 1.039 6 E CA 2.158 58.562 56.400 0.006 0.000 0.882 6 E CB -0.821 28.881 29.700 0.003 0.000 0.794 6 E HN 0.482 nan 8.360 nan 0.000 0.488 7 E N 1.516 121.721 120.200 0.009 0.000 2.130 7 E HA -0.183 4.167 4.350 -0.000 0.000 0.196 7 E C 1.974 178.587 176.600 0.022 0.000 0.998 7 E CA 1.490 57.898 56.400 0.012 0.000 0.806 7 E CB -0.289 29.419 29.700 0.013 0.000 0.738 7 E HN 0.278 nan 8.360 nan 0.000 0.459 8 K N 0.910 121.323 120.400 0.021 0.000 2.030 8 K HA -0.334 3.986 4.320 -0.000 0.000 0.222 8 K C 1.996 178.617 176.600 0.034 0.000 1.056 8 K CA 1.956 58.259 56.287 0.026 0.000 0.957 8 K CB -0.247 32.263 32.500 0.016 0.000 0.727 8 K HN 0.159 nan 8.250 nan 0.000 0.452 9 Q N 0.853 120.666 119.800 0.023 0.000 1.927 9 Q HA -0.222 4.118 4.340 -0.000 0.000 0.210 9 Q C 2.186 178.200 176.000 0.023 0.000 1.001 9 Q CA 2.443 58.259 55.803 0.021 0.000 0.862 9 Q CB -0.599 28.146 28.738 0.012 0.000 0.934 9 Q HN 0.592 nan 8.270 nan 0.000 0.420 10 K N 0.485 120.892 120.400 0.011 0.000 2.163 10 K HA -0.195 4.125 4.320 -0.000 0.000 0.210 10 K C 1.924 178.518 176.600 -0.009 0.000 1.048 10 K CA 2.449 58.734 56.287 -0.004 0.000 0.928 10 K CB -0.918 31.576 32.500 -0.010 0.000 0.716 10 K HN 0.237 nan 8.250 nan 0.000 0.459 11 V N -0.457 119.478 119.914 0.034 0.000 2.453 11 V HA -0.122 3.998 4.120 -0.000 0.000 0.247 11 V C 2.477 178.682 176.094 0.186 0.000 1.048 11 V CA 1.103 63.447 62.300 0.073 0.000 1.049 11 V CB -0.790 31.140 31.823 0.180 0.000 0.672 11 V HN 0.239 nan 8.190 nan 0.000 0.457 12 I N 0.332 121.007 120.570 0.176 0.000 2.236 12 I HA -0.287 3.883 4.170 -0.000 0.000 0.249 12 I C 2.999 179.180 176.117 0.107 0.000 1.102 12 I CA 1.772 63.178 61.300 0.175 0.000 1.365 12 I CB -0.368 37.671 38.000 0.066 0.000 1.051 12 I HN 0.426 nan 8.210 nan 0.000 0.420 13 Q N 0.442 120.250 119.800 0.012 0.000 1.967 13 Q HA -0.245 4.095 4.340 -0.000 0.000 0.202 13 Q C 1.957 177.867 176.000 -0.149 0.000 0.985 13 Q CA 1.450 57.216 55.803 -0.061 0.000 0.839 13 Q CB -0.604 28.098 28.738 -0.061 0.000 0.906 13 Q HN 0.394 nan 8.270 nan 0.000 0.423 14 E N 0.090 120.134 120.200 -0.259 0.000 2.240 14 E HA -0.236 4.114 4.350 -0.000 0.000 0.236 14 E C 1.766 178.013 176.600 -0.588 0.000 1.085 14 E CA 2.379 58.459 56.400 -0.534 0.000 0.979 14 E CB -0.476 28.628 29.700 -0.994 0.000 0.845 14 E HN 0.366 nan 8.360 nan 0.000 0.483 15 F N 0.108 120.011 119.950 -0.079 0.000 2.118 15 F HA 0.185 4.712 4.527 -0.000 0.000 0.293 15 F C 1.358 177.066 175.800 -0.153 0.000 1.102 15 F CA 0.305 58.247 58.000 -0.097 0.000 1.247 15 F CB -1.008 37.939 39.000 -0.088 0.000 1.017 15 F HN -0.059 nan 8.300 nan 0.000 0.475 16 A N 2.183 124.983 122.820 -0.033 0.000 2.568 16 A HA -0.158 4.162 4.320 -0.000 0.000 0.273 16 A C 1.476 178.851 177.584 -0.348 0.000 0.978 16 A CA -0.125 51.738 52.037 -0.290 0.000 0.946 16 A CB -0.041 18.774 19.000 -0.308 0.000 0.842 16 A HN 0.290 nan 8.150 nan 0.000 0.484 17 R N 1.947 122.203 120.500 -0.407 0.000 2.112 17 R HA -0.177 4.163 4.340 -0.000 0.000 0.242 17 R C 0.574 176.802 176.300 -0.120 0.000 1.137 17 R CA 1.910 57.912 56.100 -0.163 0.000 0.944 17 R CB -1.097 29.232 30.300 0.048 0.000 0.857 17 R HN 0.861 nan 8.270 nan 0.000 0.435 18 F N -1.554 118.409 119.950 0.021 0.000 2.469 18 F HA 0.468 4.995 4.527 -0.000 0.000 0.332 18 F C -1.913 173.895 175.800 0.013 0.000 1.103 18 F CA -3.572 54.436 58.000 0.013 0.000 0.979 18 F CB 0.757 39.765 39.000 0.014 0.000 1.137 18 F HN -0.244 nan 8.300 nan 0.000 0.463 19 P HA -0.121 nan 4.420 nan 0.000 0.224 19 P C 1.252 178.597 177.300 0.074 0.000 1.138 19 P CA 1.709 64.823 63.100 0.022 0.000 0.780 19 P CB 0.023 31.750 31.700 0.046 0.000 0.755 20 G N -1.389 107.591 108.800 0.300 0.000 3.233 20 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.234 20 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.234 20 G C 0.061 175.197 174.900 0.392 0.000 1.137 20 G CA -0.078 45.241 45.100 0.365 0.000 0.763 20 G HN 0.154 nan 8.290 nan 0.000 0.549 21 D N 1.586 121.890 120.400 -0.160 0.000 2.551 21 D HA 0.069 4.709 4.640 -0.000 0.000 0.223 21 D C 2.027 178.278 176.300 -0.082 0.000 1.144 21 D CA 0.250 54.061 54.000 -0.316 0.000 1.025 21 D CB 0.299 40.429 40.800 -1.117 0.000 1.085 21 D HN 0.150 nan 8.370 nan 0.000 0.506 22 T N -0.241 114.339 114.554 0.043 0.000 2.951 22 T HA 0.067 4.417 4.350 -0.000 0.000 0.268 22 T C 1.197 175.908 174.700 0.019 0.000 1.073 22 T CA 0.482 62.599 62.100 0.029 0.000 1.134 22 T CB 0.161 69.057 68.868 0.046 0.000 0.884 22 T HN 0.290 nan 8.240 nan 0.000 0.479 23 G N 0.618 109.438 108.800 0.033 0.000 4.079 23 G HA2 0.477 4.437 3.960 -0.000 0.000 0.271 23 G HA3 0.477 4.437 3.960 -0.000 0.000 0.271 23 G C -0.523 174.397 174.900 0.033 0.000 1.144 23 G CA -0.261 44.852 45.100 0.022 0.000 0.700 23 G HN 0.415 nan 8.290 nan 0.000 0.500 24 S N -0.239 115.471 115.700 0.017 0.000 2.745 24 S HA 0.586 5.056 4.470 -0.000 0.000 0.292 24 S C 2.209 176.819 174.600 0.016 0.000 1.127 24 S CA 0.507 58.730 58.200 0.039 0.000 1.007 24 S CB 0.837 64.052 63.200 0.026 0.000 1.165 24 S HN 0.594 nan 8.310 nan 0.000 0.544 25 T N 0.295 114.871 114.554 0.036 0.000 2.833 25 T HA -0.047 4.303 4.350 -0.000 0.000 0.269 25 T C 1.205 175.877 174.700 -0.047 0.000 1.054 25 T CA 1.325 63.439 62.100 0.023 0.000 1.135 25 T CB -0.535 68.382 68.868 0.081 0.000 0.869 25 T HN 0.530 nan 8.240 nan 0.000 0.466 26 E N 1.186 121.355 120.200 -0.053 0.000 2.106 26 E HA 0.004 4.354 4.350 -0.000 0.000 0.192 26 E C 2.455 178.951 176.600 -0.174 0.000 0.984 26 E CA 0.571 56.904 56.400 -0.113 0.000 0.806 26 E CB -0.902 28.793 29.700 -0.008 0.000 0.750 26 E HN 0.489 nan 8.360 nan 0.000 0.458 27 V N 1.469 121.329 119.914 -0.091 0.000 2.307 27 V HA -0.256 3.864 4.120 -0.000 0.000 0.245 27 V C 2.220 178.249 176.094 -0.108 0.000 1.045 27 V CA 1.509 63.759 62.300 -0.083 0.000 1.024 27 V CB -0.679 31.123 31.823 -0.034 0.000 0.651 27 V HN 0.192 nan 8.190 nan 0.000 0.449 28 Q N 0.323 120.074 119.800 -0.082 0.000 2.029 28 Q HA -0.198 4.142 4.340 -0.000 0.000 0.209 28 Q C 2.426 178.354 176.000 -0.119 0.000 0.999 28 Q CA 2.043 57.801 55.803 -0.075 0.000 0.857 28 Q CB -1.242 27.467 28.738 -0.048 0.000 0.926 28 Q HN 0.554 nan 8.270 nan 0.000 0.415 29 V N 1.622 121.435 119.914 -0.169 0.000 2.219 29 V HA -0.331 3.789 4.120 -0.000 0.000 0.248 29 V C 2.484 178.409 176.094 -0.282 0.000 1.053 29 V CA 2.299 64.462 62.300 -0.228 0.000 1.009 29 V CB -1.416 30.229 31.823 -0.298 0.000 0.636 29 V HN 0.450 nan 8.190 nan 0.000 0.445 30 A N -0.353 122.203 122.820 -0.441 0.000 1.873 30 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 30 A C 2.119 179.585 177.584 -0.196 0.000 1.193 30 A CA 2.304 54.073 52.037 -0.446 0.000 0.629 30 A CB -0.721 17.927 19.000 -0.587 0.000 0.826 30 A HN 0.417 nan 8.150 nan 0.000 0.447 31 L N -0.282 120.855 121.223 -0.142 0.000 1.970 31 L HA -0.193 4.146 4.340 -0.000 0.000 0.212 31 L C 2.618 179.449 176.870 -0.066 0.000 1.071 31 L CA 1.632 56.427 54.840 -0.075 0.000 0.751 31 L CB -0.986 41.039 42.059 -0.057 0.000 0.889 31 L HN 0.368 nan 8.230 nan 0.000 0.432 32 L N -1.073 120.104 121.223 -0.076 0.000 2.012 32 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 32 L C 2.495 179.329 176.870 -0.059 0.000 1.073 32 L CA 2.108 56.912 54.840 -0.060 0.000 0.748 32 L CB -1.465 40.557 42.059 -0.061 0.000 0.891 32 L HN 0.476 nan 8.230 nan 0.000 0.431 33 T N 0.232 114.737 114.554 -0.081 0.000 2.614 33 T HA -0.238 4.112 4.350 -0.000 0.000 0.263 33 T C 1.881 176.555 174.700 -0.044 0.000 1.055 33 T CA 1.508 63.569 62.100 -0.066 0.000 1.162 33 T CB -1.010 67.806 68.868 -0.086 0.000 0.863 33 T HN 0.373 nan 8.240 nan 0.000 0.414 34 L N 1.257 122.454 121.223 -0.045 0.000 1.997 34 L HA -0.168 4.172 4.340 -0.000 0.000 0.216 34 L C 2.736 179.600 176.870 -0.010 0.000 1.074 34 L CA 2.152 56.981 54.840 -0.018 0.000 0.763 34 L CB -0.625 41.429 42.059 -0.008 0.000 0.890 34 L HN 0.100 nan 8.230 nan 0.000 0.434 35 R N 0.241 120.732 120.500 -0.015 0.000 2.096 35 R HA -0.232 4.108 4.340 -0.000 0.000 0.240 35 R C 2.409 178.707 176.300 -0.003 0.000 1.139 35 R CA 2.477 58.574 56.100 -0.006 0.000 0.952 35 R CB -0.665 29.629 30.300 -0.011 0.000 0.854 35 R HN 0.670 nan 8.270 nan 0.000 0.436 36 I N 1.183 121.746 120.570 -0.012 0.000 2.127 36 I HA -0.350 3.820 4.170 -0.000 0.000 0.241 36 I C 1.839 177.954 176.117 -0.004 0.000 1.075 36 I CA 1.804 63.098 61.300 -0.011 0.000 1.334 36 I CB -0.273 37.716 38.000 -0.019 0.000 1.040 36 I HN 0.382 nan 8.210 nan 0.000 0.405 37 N N 0.517 119.215 118.700 -0.003 0.000 2.084 37 N HA -0.221 4.519 4.740 -0.000 0.000 0.190 37 N C 1.808 177.325 175.510 0.012 0.000 1.030 37 N CA 1.654 54.706 53.050 0.003 0.000 0.849 37 N CB -0.174 38.315 38.487 0.003 0.000 1.012 37 N HN 0.493 nan 8.380 nan 0.000 0.423 38 R N 1.369 121.878 120.500 0.016 0.000 2.090 38 R HA 0.008 4.348 4.340 -0.000 0.000 0.228 38 R C 2.466 178.793 176.300 0.046 0.000 1.110 38 R CA 0.560 56.678 56.100 0.029 0.000 0.973 38 R CB -0.854 29.461 30.300 0.026 0.000 0.869 38 R HN 0.217 nan 8.270 nan 0.000 0.440 39 L N 1.801 123.046 121.223 0.036 0.000 1.971 39 L HA -0.251 4.089 4.340 -0.000 0.000 0.215 39 L C 2.054 178.904 176.870 -0.033 0.000 1.072 39 L CA 2.281 57.147 54.840 0.043 0.000 0.758 39 L CB -0.377 41.694 42.059 0.019 0.000 0.889 39 L HN 0.268 nan 8.230 nan 0.000 0.433 40 S N 0.088 115.767 115.700 -0.035 0.000 2.365 40 S HA -0.312 4.158 4.470 -0.000 0.000 0.221 40 S C 1.670 176.236 174.600 -0.056 0.000 1.037 40 S CA 1.481 59.649 58.200 -0.054 0.000 1.060 40 S CB -0.855 62.339 63.200 -0.009 0.000 0.974 40 S HN 0.673 nan 8.310 nan 0.000 0.427 41 E N 2.489 122.688 120.200 -0.001 0.000 2.113 41 E HA -0.338 4.012 4.350 -0.000 0.000 0.210 41 E C 1.811 178.445 176.600 0.056 0.000 1.040 41 E CA 2.498 58.912 56.400 0.024 0.000 0.847 41 E CB -1.045 28.675 29.700 0.034 0.000 0.755 41 E HN 0.780 nan 8.360 nan 0.000 0.459 42 H N 1.096 120.164 119.070 -0.003 0.000 2.257 42 H HA -0.169 4.387 4.556 -0.000 0.000 0.292 42 H C 2.244 177.574 175.328 0.003 0.000 1.075 42 H CA 2.387 58.419 56.048 -0.026 0.000 1.212 42 H CB -1.125 28.602 29.762 -0.059 0.000 1.354 42 H HN 0.294 nan 8.280 nan 0.000 0.497 43 L N -0.124 120.603 121.223 -0.827 0.000 2.125 43 L HA -0.410 3.930 4.340 -0.000 0.000 0.234 43 L C 2.651 179.478 176.870 -0.072 0.000 1.110 43 L CA 2.474 56.930 54.840 -0.640 0.000 0.832 43 L CB -0.593 41.261 42.059 -0.341 0.000 0.922 43 L HN 0.338 nan 8.230 nan 0.000 0.449 44 K N -0.320 120.066 120.400 -0.023 0.000 1.986 44 K HA -0.226 4.094 4.320 -0.000 0.000 0.230 44 K C 1.251 177.908 176.600 0.094 0.000 1.048 44 K CA 1.645 57.950 56.287 0.031 0.000 1.008 44 K CB -1.074 31.446 32.500 0.033 0.000 0.737 44 K HN 0.175 nan 8.250 nan 0.000 0.447 45 V N 1.016 121.009 119.914 0.131 0.000 3.306 45 V HA -0.111 4.009 4.120 -0.000 0.000 0.309 45 V C 0.513 176.777 176.094 0.283 0.000 1.173 45 V CA 1.210 63.602 62.300 0.154 0.000 1.324 45 V CB -1.251 30.645 31.823 0.120 0.000 1.036 45 V HN 0.389 nan 8.190 nan 0.000 0.420 46 H N -0.457 118.670 119.070 0.095 0.000 3.840 46 H HA 0.178 4.734 4.556 -0.000 0.000 0.253 46 H C 1.493 176.847 175.328 0.044 0.000 1.059 46 H CA -0.064 56.045 56.048 0.101 0.000 1.141 46 H CB 0.377 30.302 29.762 0.271 0.000 1.385 46 H HN 0.308 nan 8.280 nan 0.000 0.744 47 K N -0.061 120.382 120.400 0.070 0.000 3.456 47 K HA -0.289 4.031 4.320 -0.000 0.000 0.287 47 K C -0.287 176.314 176.600 0.003 0.000 1.086 47 K CA 2.034 58.326 56.287 0.008 0.000 1.046 47 K CB -0.594 31.907 32.500 0.002 0.000 1.454 47 K HN 0.241 nan 8.250 nan 0.000 0.409 48 K N 0.056 120.391 120.400 -0.108 0.000 2.482 48 K HA 0.276 4.596 4.320 -0.000 0.000 0.251 48 K C -0.978 175.400 176.600 -0.371 0.000 0.936 48 K CA -0.120 55.992 56.287 -0.291 0.000 0.791 48 K CB 2.021 34.434 32.500 -0.145 0.000 1.213 48 K HN 0.163 nan 8.250 nan 0.000 0.428 49 D N 0.229 120.234 120.400 -0.658 0.000 4.437 49 D HA -0.089 4.551 4.640 -0.000 0.000 0.098 49 D C 0.466 176.716 176.300 -0.084 0.000 0.408 49 D CA 0.070 53.944 54.000 -0.210 0.000 0.581 49 D CB -0.802 40.088 40.800 0.150 0.000 1.641 49 D HN 0.671 nan 8.370 nan 0.000 0.087 50 H N -0.017 119.189 119.070 0.226 0.000 2.414 50 H HA -0.225 4.331 4.556 -0.000 0.000 0.290 50 H C 1.191 176.697 175.328 0.297 0.000 1.125 50 H CA 2.248 58.453 56.048 0.262 0.000 1.207 50 H CB -0.742 29.141 29.762 0.202 0.000 1.356 50 H HN 0.498 nan 8.280 nan 0.000 0.494 51 H N 0.550 119.699 119.070 0.133 0.000 2.280 51 H HA -0.088 4.468 4.556 -0.000 0.000 0.294 51 H C 2.653 178.031 175.328 0.083 0.000 1.064 51 H CA 1.752 57.857 56.048 0.096 0.000 1.208 51 H CB -0.626 29.174 29.762 0.063 0.000 1.365 51 H HN 0.171 nan 8.280 nan 0.000 0.511 52 S N -0.457 115.384 115.700 0.234 0.000 2.400 52 S HA -0.232 4.238 4.470 -0.000 0.000 0.232 52 S C 1.983 176.660 174.600 0.127 0.000 1.025 52 S CA 1.227 59.518 58.200 0.151 0.000 0.993 52 S CB -0.396 62.896 63.200 0.154 0.000 0.808 52 S HN 0.579 nan 8.310 nan 0.000 0.478 53 H N 2.482 121.589 119.070 0.063 0.000 2.253 53 H HA -0.146 4.410 4.556 -0.000 0.000 0.296 53 H C 2.605 177.953 175.328 0.033 0.000 1.067 53 H CA 1.993 58.057 56.048 0.027 0.000 1.245 53 H CB -0.372 29.422 29.762 0.054 0.000 1.364 53 H HN 0.218 nan 8.280 nan 0.000 0.494 54 R N 1.718 122.104 120.500 -0.191 0.000 2.134 54 R HA -0.148 4.192 4.340 -0.000 0.000 0.248 54 R C 2.426 178.630 176.300 -0.161 0.000 1.143 54 R CA 2.005 57.959 56.100 -0.244 0.000 0.957 54 R CB -1.683 28.584 30.300 -0.055 0.000 0.867 54 R HN 0.505 nan 8.270 nan 0.000 0.441 55 G N 2.212 110.974 108.800 -0.063 0.000 2.545 55 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.217 55 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.217 55 G C 1.643 176.502 174.900 -0.067 0.000 1.218 55 G CA 1.390 46.465 45.100 -0.041 0.000 0.787 55 G HN 0.456 nan 8.290 nan 0.000 0.571 56 L N 0.262 121.446 121.223 -0.065 0.000 2.113 56 L HA -0.212 4.128 4.340 -0.000 0.000 0.221 56 L C 2.493 179.306 176.870 -0.094 0.000 1.084 56 L CA 2.020 56.821 54.840 -0.064 0.000 0.787 56 L CB -0.834 41.194 42.059 -0.051 0.000 0.893 56 L HN 0.169 nan 8.230 nan 0.000 0.440 57 L N -0.670 120.449 121.223 -0.173 0.000 1.955 57 L HA -0.234 4.106 4.340 -0.000 0.000 0.213 57 L C 2.647 179.466 176.870 -0.085 0.000 1.072 57 L CA 2.576 57.325 54.840 -0.152 0.000 0.755 57 L CB -1.178 40.745 42.059 -0.226 0.000 0.888 57 L HN 0.347 nan 8.230 nan 0.000 0.432 58 M N -1.577 117.977 119.600 -0.077 0.000 2.128 58 M HA -0.365 4.115 4.480 -0.000 0.000 0.253 58 M C 2.321 178.598 176.300 -0.038 0.000 1.079 58 M CA 2.061 57.332 55.300 -0.048 0.000 1.082 58 M CB -0.687 31.890 32.600 -0.039 0.000 1.335 58 M HN 0.428 nan 8.290 nan 0.000 0.401 59 M N 0.749 120.325 119.600 -0.040 0.000 2.065 59 M HA -0.185 4.295 4.480 -0.000 0.000 0.259 59 M C 2.090 178.373 176.300 -0.029 0.000 1.071 59 M CA 2.018 57.299 55.300 -0.031 0.000 1.109 59 M CB -0.464 32.119 32.600 -0.030 0.000 1.313 59 M HN 0.171 nan 8.290 nan 0.000 0.408 60 V N 0.885 120.779 119.914 -0.033 0.000 2.231 60 V HA -0.272 3.848 4.120 -0.000 0.000 0.250 60 V C 2.744 178.827 176.094 -0.017 0.000 1.058 60 V CA 2.323 64.608 62.300 -0.025 0.000 1.022 60 V CB -2.407 29.400 31.823 -0.027 0.000 0.640 60 V HN 0.718 nan 8.190 nan 0.000 0.445 61 G N -0.870 107.918 108.800 -0.019 0.000 2.476 61 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.218 61 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.218 61 G C 1.444 176.342 174.900 -0.003 0.000 1.164 61 G CA 1.398 46.493 45.100 -0.009 0.000 0.768 61 G HN 0.557 nan 8.290 nan 0.000 0.560 62 Q N 1.253 121.047 119.800 -0.010 0.000 1.858 62 Q HA -0.222 4.118 4.340 -0.000 0.000 0.240 62 Q C 2.727 178.726 176.000 -0.002 0.000 1.014 62 Q CA 2.638 58.436 55.803 -0.007 0.000 0.884 62 Q CB -0.525 28.204 28.738 -0.015 0.000 0.957 62 Q HN 0.594 nan 8.270 nan 0.000 0.419 63 R N 0.349 120.841 120.500 -0.013 0.000 2.159 63 R HA -0.286 4.054 4.340 -0.000 0.000 0.249 63 R C 2.485 178.782 176.300 -0.005 0.000 1.136 63 R CA 2.009 58.097 56.100 -0.020 0.000 0.951 63 R CB -1.169 29.110 30.300 -0.035 0.000 0.876 63 R HN 0.362 nan 8.270 nan 0.000 0.440 64 R N 1.800 122.302 120.500 0.005 0.000 2.088 64 R HA -0.196 4.144 4.340 -0.000 0.000 0.232 64 R C 2.339 178.673 176.300 0.057 0.000 1.136 64 R CA 2.232 58.349 56.100 0.030 0.000 0.926 64 R CB -0.634 29.684 30.300 0.031 0.000 0.837 64 R HN 0.444 nan 8.270 nan 0.000 0.429 65 R N 0.311 120.840 120.500 0.048 0.000 2.159 65 R HA -0.187 4.153 4.340 -0.000 0.000 0.252 65 R C 2.352 178.711 176.300 0.097 0.000 1.144 65 R CA 2.283 58.421 56.100 0.063 0.000 0.961 65 R CB -0.316 30.007 30.300 0.038 0.000 0.877 65 R HN 0.291 nan 8.270 nan 0.000 0.444 66 L N 0.858 122.128 121.223 0.078 0.000 1.989 66 L HA -0.182 4.158 4.340 -0.000 0.000 0.211 66 L C 2.566 179.540 176.870 0.173 0.000 1.071 66 L CA 1.584 56.494 54.840 0.117 0.000 0.749 66 L CB -1.523 40.572 42.059 0.060 0.000 0.890 66 L HN 0.316 nan 8.230 nan 0.000 0.431 67 L N -0.479 120.801 121.223 0.094 0.000 2.021 67 L HA -0.300 4.040 4.340 -0.000 0.000 0.215 67 L C 2.826 179.910 176.870 0.358 0.000 1.074 67 L CA 1.699 56.586 54.840 0.079 0.000 0.760 67 L CB -0.663 41.407 42.059 0.018 0.000 0.889 67 L HN 0.290 nan 8.230 nan 0.000 0.433 68 R N -0.605 120.057 120.500 0.269 0.000 2.168 68 R HA -0.332 4.008 4.340 -0.000 0.000 0.242 68 R C 2.472 178.904 176.300 0.220 0.000 1.123 68 R CA 2.619 58.842 56.100 0.205 0.000 0.928 68 R CB -0.865 29.516 30.300 0.134 0.000 0.873 68 R HN 0.333 nan 8.270 nan 0.000 0.434 69 Y N 1.364 121.732 120.300 0.112 0.000 2.040 69 Y HA -0.325 4.225 4.550 -0.000 0.000 0.275 69 Y C 2.087 178.069 175.900 0.136 0.000 1.171 69 Y CA 2.090 60.245 58.100 0.091 0.000 1.123 69 Y CB -0.917 37.576 38.460 0.054 0.000 0.963 69 Y HN 0.316 nan 8.280 nan 0.000 0.493 70 L N 1.238 122.382 121.223 -0.132 0.000 2.054 70 L HA -0.320 4.020 4.340 -0.000 0.000 0.220 70 L C 2.291 179.153 176.870 -0.013 0.000 1.081 70 L CA 2.757 57.479 54.840 -0.197 0.000 0.780 70 L CB -1.809 40.200 42.059 -0.084 0.000 0.893 70 L HN 0.616 nan 8.230 nan 0.000 0.438 71 Q N 0.038 120.031 119.800 0.321 0.000 1.975 71 Q HA -0.281 4.059 4.340 -0.000 0.000 0.205 71 Q C 2.509 178.434 176.000 -0.125 0.000 0.990 71 Q CA 2.614 58.402 55.803 -0.024 0.000 0.845 71 Q CB -0.489 28.025 28.738 -0.373 0.000 0.913 71 Q HN 0.610 nan 8.270 nan 0.000 0.420 72 R N -0.211 120.214 120.500 -0.126 0.000 2.134 72 R HA -0.264 4.076 4.340 -0.000 0.000 0.248 72 R C 2.078 178.289 176.300 -0.148 0.000 1.143 72 R CA 2.044 58.083 56.100 -0.100 0.000 0.957 72 R CB -0.348 29.967 30.300 0.026 0.000 0.867 72 R HN 0.383 nan 8.270 nan 0.000 0.441 73 E N 0.082 120.071 120.200 -0.352 0.000 2.008 73 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 73 E C -0.033 176.492 176.600 -0.125 0.000 0.986 73 E CA 1.305 57.572 56.400 -0.222 0.000 0.807 73 E CB 0.000 29.504 29.700 -0.327 0.000 0.766 73 E HN 0.384 nan 8.360 nan 0.000 0.450 74 D N -0.557 119.763 120.400 -0.134 0.000 2.517 74 D HA 0.092 4.732 4.640 -0.000 0.000 0.263 74 D C -2.217 174.079 176.300 -0.007 0.000 1.233 74 D CA -1.554 52.415 54.000 -0.051 0.000 0.849 74 D CB 1.132 41.918 40.800 -0.023 0.000 1.261 74 D HN -0.143 nan 8.370 nan 0.000 0.516 75 P HA -0.139 nan 4.420 nan 0.000 0.236 75 P C 0.879 178.228 177.300 0.082 0.000 1.172 75 P CA 0.720 63.830 63.100 0.017 0.000 0.759 75 P CB 0.501 32.091 31.700 -0.184 0.000 0.843 76 E N 1.139 121.366 120.200 0.045 0.000 2.001 76 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 76 E C 2.272 178.921 176.600 0.081 0.000 0.994 76 E CA 1.079 57.507 56.400 0.047 0.000 0.815 76 E CB -1.171 28.542 29.700 0.022 0.000 0.770 76 E HN -0.184 nan 8.360 nan 0.000 0.453 77 R N -0.445 120.094 120.500 0.064 0.000 2.119 77 R HA -0.212 4.128 4.340 -0.000 0.000 0.246 77 R C 2.237 178.583 176.300 0.077 0.000 1.146 77 R CA 1.686 57.818 56.100 0.054 0.000 0.962 77 R CB -1.134 29.186 30.300 0.034 0.000 0.863 77 R HN 0.481 nan 8.270 nan 0.000 0.442 78 Y N 1.083 121.364 120.300 -0.031 0.000 1.911 78 Y HA -0.425 4.125 4.550 0.000 0.000 0.244 78 Y C 2.633 178.523 175.900 -0.017 0.000 1.139 78 Y CA 2.763 60.843 58.100 -0.034 0.000 1.070 78 Y CB -0.362 38.068 38.460 -0.050 0.000 0.919 78 Y HN 0.055 nan 8.280 nan 0.000 0.497 79 R N -0.016 120.707 120.500 0.371 0.000 2.159 79 R HA -0.338 4.002 4.340 -0.000 0.000 0.252 79 R C 2.425 178.791 176.300 0.110 0.000 1.144 79 R CA 1.586 57.818 56.100 0.219 0.000 0.961 79 R CB -0.957 29.415 30.300 0.120 0.000 0.877 79 R HN 0.589 nan 8.270 nan 0.000 0.444 80 A N 1.351 124.219 122.820 0.079 0.000 1.869 80 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 80 A C 2.147 179.753 177.584 0.037 0.000 1.203 80 A CA 1.725 53.792 52.037 0.050 0.000 0.638 80 A CB -0.866 18.160 19.000 0.043 0.000 0.831 80 A HN 0.400 nan 8.150 nan 0.000 0.450 81 L N -0.442 120.784 121.223 0.005 0.000 1.963 81 L HA -0.255 4.085 4.340 -0.000 0.000 0.220 81 L C 2.499 179.342 176.870 -0.045 0.000 1.076 81 L CA 2.217 57.036 54.840 -0.036 0.000 0.772 81 L CB -0.436 41.532 42.059 -0.152 0.000 0.892 81 L HN 0.525 nan 8.230 nan 0.000 0.435 82 I N -0.098 120.428 120.570 -0.073 0.000 2.093 82 I HA -0.447 3.723 4.170 -0.000 0.000 0.239 82 I C 2.560 178.683 176.117 0.010 0.000 1.026 82 I CA 1.899 63.183 61.300 -0.026 0.000 1.295 82 I CB -0.520 37.534 38.000 0.089 0.000 1.007 82 I HN 0.482 nan 8.210 nan 0.000 0.401 83 E N 1.599 121.820 120.200 0.035 0.000 2.037 83 E HA -0.329 4.021 4.350 -0.000 0.000 0.214 83 E C 2.007 178.633 176.600 0.044 0.000 1.041 83 E CA 2.224 58.648 56.400 0.040 0.000 0.872 83 E CB -0.463 29.262 29.700 0.042 0.000 0.785 83 E HN 0.258 nan 8.360 nan 0.000 0.476 84 K N -0.876 119.562 120.400 0.063 0.000 2.090 84 K HA -0.252 4.068 4.320 -0.000 0.000 0.218 84 K C 2.278 178.939 176.600 0.102 0.000 1.055 84 K CA 2.188 58.540 56.287 0.108 0.000 0.941 84 K CB -0.376 32.254 32.500 0.215 0.000 0.722 84 K HN 0.150 nan 8.250 nan 0.000 0.458 85 L N -2.118 119.138 121.223 0.056 0.000 2.049 85 L HA 0.020 4.360 4.340 -0.000 0.000 0.203 85 L C 1.896 178.777 176.870 0.018 0.000 1.074 85 L CA 1.759 56.612 54.840 0.022 0.000 0.749 85 L CB -0.125 41.902 42.059 -0.052 0.000 0.907 85 L HN 0.606 nan 8.230 nan 0.000 0.439 86 G N -1.528 107.280 108.800 0.014 0.000 2.380 86 G HA2 -0.183 3.776 3.960 -0.000 0.000 0.197 86 G HA3 -0.183 3.776 3.960 -0.000 0.000 0.197 86 G C 0.485 175.394 174.900 0.014 0.000 1.001 86 G CA -0.159 44.951 45.100 0.017 0.000 0.668 86 G HN 0.128 nan 8.290 nan 0.000 0.483 87 I N 1.684 122.257 120.570 0.004 0.000 3.094 87 I HA 0.167 4.337 4.170 -0.000 0.000 0.291 87 I C 1.514 177.647 176.117 0.026 0.000 1.250 87 I CA 0.227 61.532 61.300 0.008 0.000 1.401 87 I CB 0.147 38.144 38.000 -0.005 0.000 1.343 87 I HN 0.392 nan 8.210 nan 0.000 0.599 88 R N 1.518 122.036 120.500 0.030 0.000 3.372 88 R HA -0.133 4.207 4.340 -0.000 0.000 0.643 88 R C 0.064 176.384 176.300 0.034 0.000 0.324 88 R CA 0.972 57.094 56.100 0.037 0.000 1.971 88 R CB -0.709 29.626 30.300 0.059 0.000 0.913 88 R HN 1.174 nan 8.270 nan 0.000 0.626 89 G N 0.000 108.817 108.800 0.029 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 45.114 45.100 0.024 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925