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 2wh4_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 0.000 176.610 176.600 0.017 0.000 0.000 2 K CA 0.000 56.301 56.287 0.024 0.000 0.000 2 K CB 0.000 32.520 32.500 0.033 0.000 0.000 3 L N 2.473 123.706 121.223 0.015 0.000 2.143 3 L HA -0.371 3.969 4.340 0.000 0.000 0.231 3 L C 2.388 179.263 176.870 0.009 0.000 1.106 3 L CA 2.957 57.803 54.840 0.012 0.000 0.827 3 L CB -0.500 41.565 42.059 0.010 0.000 0.915 3 L HN 0.709 nan 8.230 nan 0.000 0.448 4 S N -1.213 114.493 115.700 0.009 0.000 2.348 4 S HA -0.246 4.224 4.470 0.000 0.000 0.221 4 S C 1.634 176.238 174.600 0.007 0.000 1.033 4 S CA 1.311 59.515 58.200 0.007 0.000 1.010 4 S CB -0.736 62.468 63.200 0.006 0.000 0.891 4 S HN 0.619 nan 8.310 nan 0.000 0.442 5 E N 1.165 121.370 120.200 0.008 0.000 2.065 5 E HA -0.161 4.189 4.350 0.000 0.000 0.201 5 E C 2.182 178.786 176.600 0.007 0.000 1.016 5 E CA 1.523 57.928 56.400 0.008 0.000 0.818 5 E CB -0.845 28.861 29.700 0.010 0.000 0.749 5 E HN 0.388 nan 8.360 nan 0.000 0.453 6 V N 1.427 121.346 119.914 0.008 0.000 2.233 6 V HA -0.365 3.755 4.120 0.000 0.000 0.252 6 V C 2.332 178.429 176.094 0.005 0.000 1.063 6 V CA 2.564 64.868 62.300 0.007 0.000 1.032 6 V CB -0.535 31.293 31.823 0.008 0.000 0.645 6 V HN 0.215 nan 8.190 nan 0.000 0.446 7 R N 0.476 120.979 120.500 0.005 0.000 2.083 7 R HA -0.149 4.191 4.340 0.000 0.000 0.237 7 R C 2.187 178.489 176.300 0.003 0.000 1.137 7 R CA 1.524 57.627 56.100 0.004 0.000 0.951 7 R CB -0.710 29.592 30.300 0.004 0.000 0.851 7 R HN 0.540 nan 8.270 nan 0.000 0.434 8 K N 0.890 121.292 120.400 0.003 0.000 2.000 8 K HA -0.255 4.065 4.320 0.000 0.000 0.218 8 K C 2.220 178.821 176.600 0.002 0.000 1.053 8 K CA 2.102 58.390 56.287 0.003 0.000 0.946 8 K CB -0.326 32.176 32.500 0.003 0.000 0.723 8 K HN 0.287 nan 8.250 nan 0.000 0.446 9 Q N 0.668 120.470 119.800 0.002 0.000 2.308 9 Q HA -0.155 4.185 4.340 0.000 0.000 0.209 9 Q C 2.122 178.122 176.000 0.001 0.000 0.985 9 Q CA 1.119 56.923 55.803 0.001 0.000 0.881 9 Q CB -0.229 28.510 28.738 0.001 0.000 0.917 9 Q HN 0.323 nan 8.270 nan 0.000 0.443 10 L N 0.135 121.359 121.223 0.001 0.000 2.022 10 L HA -0.141 4.199 4.340 0.000 0.000 0.204 10 L C 2.166 179.037 176.870 0.001 0.000 1.076 10 L CA 1.115 55.955 54.840 0.001 0.000 0.749 10 L CB -0.439 41.621 42.059 0.002 0.000 0.903 10 L HN 0.129 nan 8.230 nan 0.000 0.439 11 E N 0.390 120.591 120.200 0.001 0.000 2.108 11 E HA -0.317 4.033 4.350 0.000 0.000 0.203 11 E C 2.031 178.631 176.600 0.000 0.000 1.022 11 E CA 1.956 58.356 56.400 0.001 0.000 0.823 11 E CB -0.257 29.444 29.700 0.001 0.000 0.744 11 E HN 0.502 nan 8.360 nan 0.000 0.456 12 E N 0.253 120.453 120.200 0.000 0.000 2.077 12 E HA -0.169 4.181 4.350 0.000 0.000 0.193 12 E C 1.950 178.550 176.600 -0.001 0.000 0.989 12 E CA 1.097 57.496 56.400 -0.000 0.000 0.800 12 E CB -0.110 29.590 29.700 -0.000 0.000 0.746 12 E HN 0.295 nan 8.360 nan 0.000 0.452 13 A N 0.748 123.568 122.820 -0.001 0.000 2.178 13 A HA 0.008 4.328 4.320 0.000 0.000 0.211 13 A C 1.693 179.276 177.584 -0.001 0.000 1.157 13 A CA 0.194 52.230 52.037 -0.001 0.000 0.780 13 A CB -0.058 18.942 19.000 -0.001 0.000 0.828 13 A HN 0.028 nan 8.150 nan 0.000 0.476 14 R N 0.301 120.801 120.500 -0.000 0.000 2.323 14 R HA -0.000 4.340 4.340 0.000 0.000 0.198 14 R C 0.033 176.333 176.300 -0.000 0.000 0.988 14 R CA 1.044 57.144 56.100 -0.000 0.000 1.041 14 R CB -0.115 30.185 30.300 0.000 0.000 0.926 14 R HN 0.609 nan 8.270 nan 0.000 0.476 15 K N 0.031 120.431 120.400 -0.001 0.000 2.827 15 K HA 0.235 4.555 4.320 0.000 0.000 0.186 15 K C -0.295 176.304 176.600 -0.001 0.000 1.093 15 K CA -0.271 56.016 56.287 -0.001 0.000 0.993 15 K CB 0.669 33.168 32.500 -0.001 0.000 1.199 15 K HN -0.009 nan 8.250 nan 0.000 0.598 16 L N 1.104 122.327 121.223 -0.001 0.000 3.689 16 L HA 0.103 4.443 4.340 0.000 0.000 0.344 16 L C -0.495 176.373 176.870 -0.002 0.000 1.221 16 L CA -0.331 54.508 54.840 -0.002 0.000 1.171 16 L CB 0.876 42.934 42.059 -0.002 0.000 1.540 16 L HN 0.822 nan 8.230 nan 0.000 0.631 17 S N 0.413 116.112 115.700 -0.002 0.000 3.223 17 S HA -0.094 4.376 4.470 0.000 0.000 0.856 17 S C -1.294 173.305 174.600 -0.002 0.000 1.073 17 S CA -0.127 58.072 58.200 -0.002 0.000 1.177 17 S CB -0.799 62.400 63.200 -0.002 0.000 0.847 17 S HN 0.257 nan 8.310 nan 0.000 0.266 18 P HA -0.300 nan 4.420 nan 0.000 0.225 18 P C 1.681 178.979 177.300 -0.003 0.000 1.154 18 P CA 2.356 65.454 63.100 -0.002 0.000 0.933 18 P CB -0.492 31.207 31.700 -0.002 0.000 0.790 19 V N 0.886 120.798 119.914 -0.003 0.000 2.222 19 V HA -0.274 3.846 4.120 0.000 0.000 0.252 19 V C 2.771 178.862 176.094 -0.004 0.000 1.060 19 V CA 2.737 65.035 62.300 -0.003 0.000 1.027 19 V CB -1.823 29.998 31.823 -0.003 0.000 0.644 19 V HN 0.160 nan 8.190 nan 0.000 0.448 20 E N 0.097 120.294 120.200 -0.004 0.000 2.171 20 E HA -0.206 4.144 4.350 0.000 0.000 0.197 20 E C 1.989 178.586 176.600 -0.004 0.000 0.997 20 E CA 1.352 57.750 56.400 -0.004 0.000 0.810 20 E CB -0.446 29.252 29.700 -0.004 0.000 0.738 20 E HN 0.569 nan 8.360 nan 0.000 0.467 21 L N 0.319 121.539 121.223 -0.004 0.000 1.989 21 L HA -0.239 4.101 4.340 0.000 0.000 0.211 21 L C 2.452 179.319 176.870 -0.004 0.000 1.071 21 L CA 2.000 56.837 54.840 -0.004 0.000 0.749 21 L CB -0.498 41.559 42.059 -0.003 0.000 0.890 21 L HN 0.298 nan 8.230 nan 0.000 0.431 22 E N -0.074 120.124 120.200 -0.004 0.000 2.023 22 E HA -0.288 4.062 4.350 0.000 0.000 0.196 22 E C 2.153 178.749 176.600 -0.006 0.000 1.003 22 E CA 1.333 57.730 56.400 -0.005 0.000 0.809 22 E CB -0.135 29.562 29.700 -0.005 0.000 0.755 22 E HN 0.387 nan 8.360 nan 0.000 0.449 23 K N 0.702 121.098 120.400 -0.006 0.000 2.097 23 K HA -0.230 4.090 4.320 0.000 0.000 0.214 23 K C 2.272 178.867 176.600 -0.008 0.000 1.052 23 K CA 1.300 57.583 56.287 -0.008 0.000 0.932 23 K CB -0.336 32.160 32.500 -0.007 0.000 0.716 23 K HN 0.140 nan 8.250 nan 0.000 0.455 24 L N 0.534 121.752 121.223 -0.007 0.000 1.961 24 L HA -0.232 4.108 4.340 0.000 0.000 0.210 24 L C 2.257 179.122 176.870 -0.009 0.000 1.072 24 L CA 1.217 56.052 54.840 -0.008 0.000 0.749 24 L CB -0.394 41.661 42.059 -0.006 0.000 0.889 24 L HN 0.019 nan 8.230 nan 0.000 0.432 25 V N 0.305 120.215 119.914 -0.007 0.000 2.236 25 V HA -0.466 3.654 4.120 0.000 0.000 0.255 25 V C 2.632 178.721 176.094 -0.009 0.000 1.068 25 V CA 2.573 64.869 62.300 -0.007 0.000 1.044 25 V CB -0.849 30.970 31.823 -0.006 0.000 0.653 25 V HN 0.500 nan 8.190 nan 0.000 0.448 26 R N -0.353 120.141 120.500 -0.010 0.000 2.115 26 R HA -0.265 4.075 4.340 0.000 0.000 0.239 26 R C 2.273 178.563 176.300 -0.016 0.000 1.133 26 R CA 2.279 58.372 56.100 -0.013 0.000 0.935 26 R CB -0.624 29.668 30.300 -0.013 0.000 0.853 26 R HN 0.658 nan 8.270 nan 0.000 0.433 27 E N 0.508 120.699 120.200 -0.015 0.000 2.086 27 E HA -0.231 4.119 4.350 0.000 0.000 0.200 27 E C 2.057 178.647 176.600 -0.017 0.000 1.012 27 E CA 1.273 57.663 56.400 -0.017 0.000 0.812 27 E CB -0.027 29.665 29.700 -0.014 0.000 0.743 27 E HN 0.198 nan 8.360 nan 0.000 0.453 28 K N 0.948 121.340 120.400 -0.014 0.000 2.009 28 K HA -0.128 4.192 4.320 0.000 0.000 0.210 28 K C 1.845 178.437 176.600 -0.014 0.000 1.049 28 K CA 0.968 57.247 56.287 -0.013 0.000 0.929 28 K CB -0.285 32.209 32.500 -0.011 0.000 0.714 28 K HN 0.027 nan 8.250 nan 0.000 0.440 29 K N 0.917 121.309 120.400 -0.013 0.000 2.520 29 K HA -0.144 4.176 4.320 0.000 0.000 0.197 29 K C 2.012 178.601 176.600 -0.019 0.000 1.043 29 K CA 0.589 56.868 56.287 -0.012 0.000 0.944 29 K CB 0.027 32.520 32.500 -0.011 0.000 0.770 29 K HN 0.203 nan 8.250 nan 0.000 0.480 30 R N 1.132 121.617 120.500 -0.024 0.000 2.051 30 R HA -0.011 4.329 4.340 0.000 0.000 0.218 30 R C 1.681 177.963 176.300 -0.030 0.000 1.188 30 R CA 0.472 56.551 56.100 -0.035 0.000 0.992 30 R CB 0.058 30.335 30.300 -0.039 0.000 0.883 30 R HN 0.071 nan 8.270 nan 0.000 0.444 31 E N 1.132 121.318 120.200 -0.023 0.000 2.136 31 E HA -0.282 4.068 4.350 0.000 0.000 0.202 31 E C 2.043 178.637 176.600 -0.009 0.000 1.019 31 E CA 1.734 58.123 56.400 -0.017 0.000 0.819 31 E CB -0.215 29.474 29.700 -0.018 0.000 0.739 31 E HN 0.333 nan 8.360 nan 0.000 0.458 32 L N 0.458 121.676 121.223 -0.008 0.000 1.976 32 L HA -0.225 4.115 4.340 0.000 0.000 0.209 32 L C 2.596 179.479 176.870 0.022 0.000 1.071 32 L CA 1.382 56.224 54.840 0.002 0.000 0.746 32 L CB -0.214 41.846 42.059 0.001 0.000 0.890 32 L HN 0.234 nan 8.230 nan 0.000 0.432 33 M N -0.325 119.283 119.600 0.015 0.000 2.200 33 M HA -0.312 4.168 4.480 0.000 0.000 0.261 33 M C 2.179 178.517 176.300 0.062 0.000 1.074 33 M CA 2.481 57.801 55.300 0.034 0.000 1.098 33 M CB -0.417 32.167 32.600 -0.027 0.000 1.268 33 M HN 0.313 nan 8.290 nan 0.000 0.432 34 E N 0.589 120.780 120.200 -0.015 0.000 2.149 34 E HA -0.293 4.057 4.350 0.000 0.000 0.215 34 E C 1.803 178.467 176.600 0.108 0.000 1.055 34 E CA 2.488 58.889 56.400 0.002 0.000 0.870 34 E CB -0.884 28.801 29.700 -0.026 0.000 0.764 34 E HN 0.619 nan 8.360 nan 0.000 0.463 35 L N 0.186 121.448 121.223 0.065 0.000 1.924 35 L HA -0.276 4.064 4.340 0.000 0.000 0.222 35 L C 2.640 179.565 176.870 0.091 0.000 1.081 35 L CA 2.399 57.275 54.840 0.059 0.000 0.780 35 L CB -0.466 41.605 42.059 0.021 0.000 0.891 35 L HN 0.273 nan 8.230 nan 0.000 0.434 36 R N -1.183 119.369 120.500 0.087 0.000 2.417 36 R HA -0.224 4.116 4.340 0.000 0.000 0.220 36 R C 1.756 178.130 176.300 0.123 0.000 1.128 36 R CA 1.609 57.759 56.100 0.083 0.000 1.048 36 R CB -0.830 29.513 30.300 0.072 0.000 0.835 36 R HN 0.303 nan 8.270 nan 0.000 0.483 37 F N 2.063 122.010 119.950 -0.005 0.000 2.147 37 F HA -0.011 4.516 4.527 -0.000 0.000 0.291 37 F C 2.489 178.287 175.800 -0.003 0.000 1.093 37 F CA 1.584 59.581 58.000 -0.004 0.000 1.263 37 F CB -0.177 38.820 39.000 -0.004 0.000 1.036 37 F HN 0.130 nan 8.300 nan 0.000 0.481 38 Q N -0.137 119.758 119.800 0.159 0.000 2.369 38 Q HA -0.014 4.326 4.340 0.000 0.000 0.206 38 Q C 1.986 177.992 176.000 0.010 0.000 0.963 38 Q CA 1.038 56.880 55.803 0.064 0.000 0.894 38 Q CB -0.610 28.176 28.738 0.079 0.000 0.965 38 Q HN 0.348 nan 8.270 nan 0.000 0.475 39 A N 2.168 124.997 122.820 0.015 0.000 1.898 39 A HA -0.211 4.109 4.320 0.000 0.000 0.216 39 A C 2.402 179.967 177.584 -0.032 0.000 1.181 39 A CA 1.751 53.788 52.037 -0.000 0.000 0.620 39 A CB -0.808 18.199 19.000 0.012 0.000 0.819 39 A HN 0.587 nan 8.150 nan 0.000 0.442 40 S N 0.706 116.362 115.700 -0.073 0.000 2.399 40 S HA -0.117 4.353 4.470 0.000 0.000 0.231 40 S C 1.477 176.016 174.600 -0.102 0.000 1.022 40 S CA 1.142 59.279 58.200 -0.104 0.000 0.983 40 S CB -0.870 62.221 63.200 -0.182 0.000 0.803 40 S HN 0.937 nan 8.310 nan 0.000 0.480 41 I N -0.960 119.546 120.570 -0.107 0.000 3.764 41 I HA 0.530 4.700 4.170 0.000 0.000 0.312 41 I C 1.381 177.472 176.117 -0.043 0.000 1.340 41 I CA -0.146 61.106 61.300 -0.080 0.000 1.195 41 I CB -1.174 36.778 38.000 -0.081 0.000 1.068 41 I HN 0.348 nan 8.210 nan 0.000 0.421 42 G N 2.394 111.173 108.800 -0.036 0.000 2.752 42 G HA2 -0.426 3.534 3.960 0.000 0.000 0.349 42 G HA3 -0.426 3.534 3.960 0.000 0.000 0.349 42 G C 0.379 175.274 174.900 -0.008 0.000 1.181 42 G CA 0.727 45.816 45.100 -0.018 0.000 0.949 42 G HN 0.709 nan 8.290 nan 0.000 0.562 43 Q N 0.820 120.617 119.800 -0.006 0.000 3.910 43 Q HA 0.204 4.544 4.340 0.000 0.000 0.382 43 Q C -0.211 175.793 176.000 0.006 0.000 1.094 43 Q CA 0.960 56.764 55.803 0.001 0.000 1.335 43 Q CB -0.856 27.882 28.738 0.000 0.000 0.996 43 Q HN 0.798 nan 8.270 nan 0.000 0.454 44 L N 1.496 122.725 121.223 0.010 0.000 1.437 44 L HA -0.120 4.220 4.340 0.000 0.000 0.582 44 L C -1.108 175.773 176.870 0.018 0.000 1.001 44 L CA 0.135 54.985 54.840 0.016 0.000 1.233 44 L CB -1.152 40.919 42.059 0.019 0.000 2.116 44 L HN 0.784 nan 8.230 nan 0.000 1.086 45 S N 1.783 117.497 115.700 0.023 0.000 2.462 45 S HA 0.298 4.768 4.470 0.000 0.000 0.334 45 S C -1.282 173.343 174.600 0.041 0.000 0.733 45 S CA -1.119 57.096 58.200 0.026 0.000 0.766 45 S CB 1.129 64.340 63.200 0.018 0.000 1.105 45 S HN 0.407 nan 8.310 nan 0.000 0.505 46 Q N 3.140 122.977 119.800 0.061 0.000 2.644 46 Q HA 0.446 4.786 4.340 0.000 0.000 0.245 46 Q C 0.866 176.986 176.000 0.199 0.000 1.064 46 Q CA -0.417 55.456 55.803 0.118 0.000 0.860 46 Q CB 0.436 29.265 28.738 0.151 0.000 1.145 46 Q HN 0.732 nan 8.270 nan 0.000 0.515 47 N N 2.420 121.207 118.700 0.145 0.000 0.996 47 N HA -0.355 4.385 4.740 0.000 0.000 0.142 47 N C 1.315 176.950 175.510 0.209 0.000 0.454 47 N CA 2.010 55.152 53.050 0.155 0.000 0.840 47 N CB -0.908 37.659 38.487 0.132 0.000 1.531 47 N HN 0.871 nan 8.380 nan 0.000 0.641 48 H N 0.582 119.656 119.070 0.006 0.000 2.323 48 H HA -0.295 4.261 4.556 0.000 0.000 0.239 48 H C 1.392 176.724 175.328 0.008 0.000 1.186 48 H CA 2.677 58.729 56.048 0.006 0.000 1.186 48 H CB -0.975 28.790 29.762 0.005 0.000 1.549 48 H HN 0.416 nan 8.280 nan 0.000 0.563 49 K N 0.763 120.818 120.400 -0.576 0.000 2.144 49 K HA -0.116 4.204 4.320 0.000 0.000 0.209 49 K C 2.580 179.084 176.600 -0.159 0.000 1.047 49 K CA 1.697 57.737 56.287 -0.412 0.000 0.927 49 K CB -0.433 31.892 32.500 -0.293 0.000 0.716 49 K HN 0.409 nan 8.250 nan 0.000 0.454 50 I N 0.927 121.448 120.570 -0.081 0.000 2.110 50 I HA -0.261 3.909 4.170 0.000 0.000 0.236 50 I C 2.584 178.692 176.117 -0.016 0.000 1.068 50 I CA 1.445 62.728 61.300 -0.029 0.000 1.333 50 I CB -0.637 37.362 38.000 -0.001 0.000 1.054 50 I HN 0.186 nan 8.210 nan 0.000 0.402 51 R N 0.594 121.095 120.500 0.002 0.000 2.105 51 R HA -0.180 4.160 4.340 0.000 0.000 0.239 51 R C 1.675 177.979 176.300 0.006 0.000 1.135 51 R CA 1.868 57.975 56.100 0.013 0.000 0.967 51 R CB -0.938 29.380 30.300 0.031 0.000 0.861 51 R HN 0.305 nan 8.270 nan 0.000 0.442 52 D N 1.119 121.515 120.400 -0.005 0.000 2.097 52 D HA -0.142 4.498 4.640 0.000 0.000 0.195 52 D C 2.075 178.365 176.300 -0.017 0.000 0.989 52 D CA 1.221 55.216 54.000 -0.008 0.000 0.827 52 D CB -0.168 40.615 40.800 -0.029 0.000 0.966 52 D HN 0.225 nan 8.370 nan 0.000 0.456 53 L N 0.895 122.100 121.223 -0.031 0.000 1.989 53 L HA -0.219 4.121 4.340 0.000 0.000 0.211 53 L C 2.490 179.353 176.870 -0.012 0.000 1.071 53 L CA 1.451 56.277 54.840 -0.024 0.000 0.749 53 L CB -0.122 41.919 42.059 -0.030 0.000 0.890 53 L HN -0.024 nan 8.230 nan 0.000 0.431 54 K N -0.615 119.781 120.400 -0.007 0.000 2.052 54 K HA -0.284 4.036 4.320 0.000 0.000 0.215 54 K C 2.175 178.775 176.600 0.000 0.000 1.053 54 K CA 1.960 58.247 56.287 -0.001 0.000 0.934 54 K CB -0.248 32.254 32.500 0.003 0.000 0.717 54 K HN 0.293 nan 8.250 nan 0.000 0.450 55 R N 0.494 120.995 120.500 0.002 0.000 2.081 55 R HA -0.113 4.227 4.340 0.000 0.000 0.235 55 R C 2.548 178.849 176.300 0.001 0.000 1.131 55 R CA 1.132 57.234 56.100 0.003 0.000 0.960 55 R CB -0.141 30.163 30.300 0.007 0.000 0.856 55 R HN 0.233 nan 8.270 nan 0.000 0.436 56 Q N 0.731 120.530 119.800 -0.002 0.000 2.012 56 Q HA -0.252 4.088 4.340 0.000 0.000 0.211 56 Q C 2.221 178.220 176.000 -0.002 0.000 1.009 56 Q CA 1.968 57.769 55.803 -0.003 0.000 0.866 56 Q CB -0.480 28.253 28.738 -0.007 0.000 0.945 56 Q HN 0.382 nan 8.270 nan 0.000 0.414 57 I N 0.553 121.121 120.570 -0.004 0.000 2.087 57 I HA -0.378 3.792 4.170 0.000 0.000 0.240 57 I C 2.462 178.578 176.117 -0.001 0.000 1.054 57 I CA 1.334 62.632 61.300 -0.003 0.000 1.311 57 I CB -0.677 37.321 38.000 -0.003 0.000 1.024 57 I HN 0.193 nan 8.210 nan 0.000 0.402 58 A N 1.786 124.606 122.820 0.000 0.000 1.873 58 A HA -0.341 3.979 4.320 0.000 0.000 0.219 58 A C 2.378 179.963 177.584 0.001 0.000 1.269 58 A CA 3.153 55.191 52.037 0.001 0.000 0.671 58 A CB -1.097 17.905 19.000 0.003 0.000 0.842 58 A HN 0.600 nan 8.150 nan 0.000 0.460 59 R N -0.570 119.931 120.500 0.001 0.000 2.092 59 R HA 0.076 4.416 4.340 0.000 0.000 0.231 59 R C 2.190 178.490 176.300 0.000 0.000 1.119 59 R CA 1.325 57.426 56.100 0.001 0.000 0.970 59 R CB -0.844 29.457 30.300 0.002 0.000 0.864 59 R HN 0.461 nan 8.270 nan 0.000 0.440 60 L N 1.705 122.928 121.223 -0.000 0.000 2.034 60 L HA -0.231 4.109 4.340 0.000 0.000 0.217 60 L C 2.507 179.377 176.870 -0.001 0.000 1.077 60 L CA 1.897 56.736 54.840 -0.001 0.000 0.769 60 L CB -0.260 41.797 42.059 -0.002 0.000 0.890 60 L HN 0.370 nan 8.230 nan 0.000 0.435 61 L N -5.042 116.180 121.223 -0.001 0.000 2.418 61 L HA -0.002 4.338 4.340 0.000 0.000 0.218 61 L C 2.224 179.094 176.870 -0.000 0.000 1.125 61 L CA 0.747 55.586 54.840 -0.001 0.000 0.835 61 L CB -1.072 40.986 42.059 -0.001 0.000 0.953 61 L HN -0.041 nan 8.230 nan 0.000 0.454 62 T N 0.597 115.151 114.554 0.000 0.000 2.849 62 T HA -0.092 4.258 4.350 0.000 0.000 0.270 62 T C 1.898 176.598 174.700 0.000 0.000 1.066 62 T CA 1.642 63.742 62.100 0.001 0.000 1.130 62 T CB -0.176 68.692 68.868 0.001 0.000 0.864 62 T HN 0.259 nan 8.240 nan 0.000 0.481 63 V N 1.122 121.036 119.914 0.000 0.000 2.407 63 V HA 0.027 4.147 4.120 0.000 0.000 0.245 63 V C 2.344 178.438 176.094 -0.000 0.000 1.041 63 V CA 0.915 63.215 62.300 -0.000 0.000 1.040 63 V CB -0.676 31.147 31.823 -0.000 0.000 0.671 63 V HN 0.429 nan 8.190 nan 0.000 0.455 64 L N 0.854 122.077 121.223 -0.001 0.000 2.043 64 L HA -0.219 4.121 4.340 0.000 0.000 0.212 64 L C 1.862 178.731 176.870 -0.001 0.000 1.075 64 L CA 2.028 56.867 54.840 -0.001 0.000 0.752 64 L CB -0.367 41.691 42.059 -0.001 0.000 0.891 64 L HN 0.409 nan 8.230 nan 0.000 0.432 65 N N 0.022 118.722 118.700 -0.000 0.000 2.501 65 N HA -0.109 4.631 4.740 0.000 0.000 0.195 65 N C 1.011 176.521 175.510 0.000 0.000 1.213 65 N CA 0.784 53.834 53.050 -0.000 0.000 0.864 65 N CB 0.167 38.654 38.487 0.000 0.000 0.999 65 N HN 0.674 nan 8.380 nan 0.000 0.454 66 E N -1.293 118.907 120.200 -0.000 0.000 2.399 66 E HA 0.157 4.507 4.350 0.000 0.000 0.206 66 E C 1.205 177.805 176.600 -0.000 0.000 0.812 66 E CA -0.178 56.222 56.400 0.000 0.000 1.138 66 E CB 0.009 29.709 29.700 0.000 0.000 1.140 66 E HN -0.149 nan 8.360 nan 0.000 0.536 67 K N 1.515 121.915 120.400 -0.000 0.000 2.026 67 K HA -0.038 4.282 4.320 0.000 0.000 0.208 67 K C 1.481 178.081 176.600 -0.001 0.000 1.048 67 K CA 0.844 57.130 56.287 -0.000 0.000 0.929 67 K CB -0.266 32.234 32.500 -0.001 0.000 0.713 67 K HN 0.010 nan 8.250 nan 0.000 0.439 68 R N 1.252 121.752 120.500 -0.001 0.000 4.886 68 R HA -0.002 4.338 4.340 0.000 0.000 0.181 68 R C 0.710 177.010 176.300 -0.000 0.000 1.989 68 R CA 0.335 56.434 56.100 -0.001 0.000 1.623 68 R CB -0.162 30.138 30.300 -0.001 0.000 1.383 68 R HN 0.091 nan 8.270 nan 0.000 0.847 69 R N -1.312 119.187 120.500 -0.000 0.000 2.700 69 R HA 0.055 4.395 4.340 0.000 0.000 0.151 69 R C 0.982 177.282 176.300 -0.000 0.000 0.918 69 R CA 0.047 56.146 56.100 -0.000 0.000 1.891 69 R CB 0.410 30.710 30.300 -0.000 0.000 1.667 69 R HN 0.255 nan 8.270 nan 0.000 0.523 70 Q N -0.627 119.173 119.800 -0.000 0.000 2.288 70 Q HA 0.296 4.636 4.340 0.000 0.000 0.256 70 Q C 0.546 176.546 176.000 -0.000 0.000 0.835 70 Q CA 0.189 55.992 55.803 -0.000 0.000 0.958 70 Q CB 1.033 29.770 28.738 -0.000 0.000 1.125 70 Q HN 0.082 nan 8.270 nan 0.000 0.513 71 N N -0.456 118.244 118.700 -0.000 0.000 2.143 71 N HA 0.313 5.053 4.740 0.000 0.000 0.222 71 N C -0.646 174.864 175.510 -0.001 0.000 1.264 71 N CA 0.335 53.385 53.050 -0.001 0.000 0.897 71 N CB 2.035 40.521 38.487 -0.001 0.000 1.092 71 N HN 0.057 nan 8.380 nan 0.000 0.516 72 A N 0.000 122.820 122.820 -0.001 0.000 0.000 72 A HA 0.000 4.320 4.320 0.000 0.000 0.000 72 A CA 0.000 52.036 52.037 -0.001 0.000 0.000 72 A CB 0.000 18.999 19.000 -0.001 0.000 0.000 72 A HN 0.000 nan 8.150 nan 0.000 0.000