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 2ek6_1_C DATA FIRST_RESID 13 DATA SEQUENCE PTVIKVQNMP FTVSIDEILD FFYGYQVIPG SVCLKYNEKG MPTGEAMVAF DATA SEQUENCE ESRDEATAAV IDLNDRPIGS RKVKLSGP 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 13 P HA 0.000 nan 4.420 nan 0.000 0.000 13 P C 0.000 177.322 177.300 0.037 0.000 0.000 13 P CA 0.000 63.119 63.100 0.032 0.000 0.000 13 P CB 0.000 31.707 31.700 0.012 0.000 0.000 14 T N -1.529 113.064 114.554 0.066 0.000 2.909 14 T HA 0.645 4.995 4.350 0.001 0.000 0.289 14 T C 0.650 175.409 174.700 0.098 0.000 1.005 14 T CA -0.458 61.683 62.100 0.069 0.000 1.084 14 T CB 2.172 71.079 68.868 0.064 0.000 0.975 14 T HN 0.015 nan 8.240 nan 0.000 0.509 15 V N 2.449 122.402 119.914 0.064 0.000 3.602 15 V HA 0.795 4.916 4.120 0.001 0.000 0.285 15 V C 0.358 176.506 176.094 0.090 0.000 1.187 15 V CA -0.933 61.398 62.300 0.051 0.000 0.940 15 V CB 0.799 32.628 31.823 0.010 0.000 1.250 15 V HN 1.167 nan 8.190 nan 0.000 0.455 16 I N -1.598 119.012 120.570 0.067 0.000 2.614 16 I HA 0.472 4.642 4.170 0.001 0.000 0.300 16 I C -1.333 174.817 176.117 0.055 0.000 1.825 16 I CA -1.069 60.276 61.300 0.075 0.000 0.951 16 I CB 1.894 39.966 38.000 0.121 0.000 1.487 16 I HN 0.700 nan 8.210 nan 0.000 0.581 17 K N 3.587 124.018 120.400 0.052 0.000 2.259 17 K HA 0.856 5.177 4.320 0.001 0.000 0.249 17 K C -1.715 174.917 176.600 0.053 0.000 0.942 17 K CA -0.835 55.475 56.287 0.039 0.000 0.816 17 K CB 2.539 35.051 32.500 0.020 0.000 1.155 17 K HN 0.515 nan 8.250 nan 0.000 0.428 18 V N 3.086 123.023 119.914 0.038 0.000 2.435 18 V HA 0.321 4.441 4.120 0.001 0.000 0.290 18 V C -0.563 175.522 176.094 -0.015 0.000 1.030 18 V CA -0.641 61.675 62.300 0.026 0.000 0.881 18 V CB 1.046 32.883 31.823 0.025 0.000 0.983 18 V HN 0.848 nan 8.190 nan 0.000 0.445 19 Q N 2.538 122.324 119.800 -0.023 0.000 2.451 19 Q HA 0.528 4.868 4.340 0.001 0.000 0.281 19 Q C -0.524 175.449 176.000 -0.045 0.000 1.099 19 Q CA -1.077 54.707 55.803 -0.031 0.000 0.806 19 Q CB 1.927 30.657 28.738 -0.014 0.000 1.419 19 Q HN 0.753 nan 8.270 nan 0.000 0.427 20 N N 0.190 118.866 118.700 -0.040 0.000 2.780 20 N HA -0.151 4.590 4.740 0.001 0.000 0.247 20 N C -1.456 174.021 175.510 -0.055 0.000 1.076 20 N CA 0.787 53.816 53.050 -0.037 0.000 0.688 20 N CB -0.843 37.628 38.487 -0.027 0.000 0.957 20 N HN 0.470 nan 8.380 nan 0.000 0.551 21 M N 0.717 120.281 119.600 -0.060 0.000 2.363 21 M HA 0.421 4.902 4.480 0.001 0.000 0.343 21 M C -2.009 174.279 176.300 -0.020 0.000 1.165 21 M CA -1.734 53.520 55.300 -0.077 0.000 1.046 21 M CB 1.284 33.822 32.600 -0.105 0.000 1.648 21 M HN -0.103 nan 8.290 nan 0.000 0.452 22 P HA -0.026 nan 4.420 nan 0.000 0.268 22 P C 0.219 177.558 177.300 0.066 0.000 1.204 22 P CA -0.065 63.068 63.100 0.055 0.000 0.768 22 P CB 0.155 31.863 31.700 0.015 0.000 0.842 23 F N 1.882 121.804 119.950 -0.046 0.000 2.583 23 F HA -0.084 4.444 4.527 0.001 0.000 0.297 23 F C 1.303 177.086 175.800 -0.028 0.000 1.131 23 F CA 1.240 59.212 58.000 -0.047 0.000 1.467 23 F CB -1.754 37.225 39.000 -0.035 0.000 1.097 23 F HN 0.233 nan 8.300 nan 0.000 0.586 24 T N -2.091 112.075 114.554 -0.647 0.000 3.081 24 T HA 0.163 4.514 4.350 0.001 0.000 0.250 24 T C 0.845 175.386 174.700 -0.264 0.000 1.100 24 T CA 0.310 62.044 62.100 -0.610 0.000 1.038 24 T CB -0.893 67.650 68.868 -0.541 0.000 0.962 24 T HN 0.188 nan 8.240 nan 0.000 0.516 25 V N 3.884 123.696 119.914 -0.170 0.000 2.843 25 V HA 0.306 4.427 4.120 0.001 0.000 0.305 25 V C 0.380 176.427 176.094 -0.078 0.000 1.120 25 V CA 0.233 62.473 62.300 -0.100 0.000 1.254 25 V CB 0.490 32.262 31.823 -0.086 0.000 0.901 25 V HN 0.810 nan 8.190 nan 0.000 0.503 26 S N 6.788 122.461 115.700 -0.046 0.000 2.607 26 S HA 0.514 4.985 4.470 0.001 0.000 0.303 26 S C 0.898 175.498 174.600 0.000 0.000 1.086 26 S CA -0.916 57.271 58.200 -0.022 0.000 0.995 26 S CB 1.564 64.754 63.200 -0.017 0.000 1.084 26 S HN 0.552 nan 8.310 nan 0.000 0.507 27 I N 1.356 121.932 120.570 0.010 0.000 2.194 27 I HA -0.182 3.989 4.170 0.001 0.000 0.246 27 I C 1.887 178.028 176.117 0.039 0.000 1.093 27 I CA 1.465 62.779 61.300 0.023 0.000 1.355 27 I CB -1.515 36.497 38.000 0.019 0.000 1.046 27 I HN 0.715 nan 8.210 nan 0.000 0.413 28 D N 0.844 121.266 120.400 0.036 0.000 2.144 28 D HA -0.187 4.453 4.640 0.001 0.000 0.199 28 D C 2.061 178.407 176.300 0.076 0.000 0.984 28 D CA 1.210 55.241 54.000 0.051 0.000 0.834 28 D CB -0.045 40.779 40.800 0.040 0.000 0.955 28 D HN 0.528 nan 8.370 nan 0.000 0.465 29 E N 0.222 120.459 120.200 0.062 0.000 2.152 29 E HA -0.058 4.292 4.350 0.001 0.000 0.192 29 E C 2.353 179.025 176.600 0.121 0.000 0.983 29 E CA 0.311 56.759 56.400 0.079 0.000 0.818 29 E CB 0.117 29.838 29.700 0.034 0.000 0.758 29 E HN 0.336 nan 8.360 nan 0.000 0.467 30 I N 0.914 121.545 120.570 0.101 0.000 2.202 30 I HA -0.251 3.920 4.170 0.001 0.000 0.242 30 I C 2.372 178.674 176.117 0.308 0.000 1.091 30 I CA 0.935 62.327 61.300 0.153 0.000 1.368 30 I CB -0.235 37.825 38.000 0.099 0.000 1.058 30 I HN 0.094 nan 8.210 nan 0.000 0.410 31 L N 0.519 121.871 121.223 0.215 0.000 2.017 31 L HA -0.250 4.090 4.340 0.001 0.000 0.208 31 L C 2.315 179.339 176.870 0.256 0.000 1.073 31 L CA 1.402 56.371 54.840 0.215 0.000 0.745 31 L CB -0.674 41.447 42.059 0.102 0.000 0.894 31 L HN 0.288 nan 8.230 nan 0.000 0.432 32 D N -0.221 120.312 120.400 0.222 0.000 2.092 32 D HA -0.261 4.380 4.640 0.001 0.000 0.193 32 D C 1.926 178.384 176.300 0.265 0.000 0.994 32 D CA 1.284 55.435 54.000 0.251 0.000 0.828 32 D CB -0.458 40.462 40.800 0.199 0.000 0.963 32 D HN 0.192 nan 8.370 nan 0.000 0.450 33 F N 0.666 120.646 119.950 0.050 0.000 2.135 33 F HA -0.268 4.259 4.527 0.000 0.000 0.300 33 F C 1.277 176.937 175.800 -0.233 0.000 1.074 33 F CA 1.300 59.219 58.000 -0.135 0.000 1.262 33 F CB -0.246 38.592 39.000 -0.270 0.000 1.013 33 F HN -0.142 nan 8.300 nan 0.000 0.489 34 F N -0.860 119.243 119.950 0.254 0.000 2.819 34 F HA 0.180 4.707 4.527 0.000 0.000 0.294 34 F C -0.084 175.908 175.800 0.320 0.000 1.166 34 F CA -0.816 57.343 58.000 0.264 0.000 1.374 34 F CB -1.140 38.064 39.000 0.339 0.000 0.956 34 F HN -0.202 nan 8.300 nan 0.000 0.509 35 Y N 1.084 121.535 120.300 0.252 0.000 2.610 35 Y HA 0.334 4.884 4.550 0.000 0.000 0.332 35 Y C 1.348 177.335 175.900 0.145 0.000 1.201 35 Y CA 0.636 58.840 58.100 0.172 0.000 1.465 35 Y CB 0.627 39.132 38.460 0.076 0.000 1.283 35 Y HN 0.430 nan 8.280 nan 0.000 0.563 36 G N 4.239 113.183 108.800 0.239 0.000 2.198 36 G HA2 -0.355 3.605 3.960 0.001 0.000 0.260 36 G HA3 -0.355 3.605 3.960 0.001 0.000 0.260 36 G C -0.027 174.780 174.900 -0.155 0.000 1.025 36 G CA 0.670 45.833 45.100 0.104 0.000 0.769 36 G HN 0.745 nan 8.290 nan 0.000 0.507 37 Y N -1.270 119.135 120.300 0.176 0.000 2.499 37 Y HA 0.369 4.919 4.550 0.001 0.000 0.253 37 Y C 1.282 177.322 175.900 0.233 0.000 1.105 37 Y CA 0.320 58.539 58.100 0.198 0.000 1.240 37 Y CB 0.690 39.343 38.460 0.321 0.000 1.289 37 Y HN 0.347 nan 8.280 nan 0.000 0.534 38 Q N -0.129 119.837 119.800 0.276 0.000 2.459 38 Q HA -0.151 4.189 4.340 0.001 0.000 0.322 38 Q C -0.340 175.811 176.000 0.251 0.000 1.427 38 Q CA 0.663 56.581 55.803 0.192 0.000 0.861 38 Q CB -1.694 27.125 28.738 0.134 0.000 1.137 38 Q HN 0.241 nan 8.270 nan 0.000 0.394 39 V N 0.305 120.290 119.914 0.118 0.000 3.003 39 V HA 0.319 4.439 4.120 0.001 0.000 0.305 39 V C 0.543 176.485 176.094 -0.254 0.000 1.078 39 V CA -0.329 61.751 62.300 -0.367 0.000 1.083 39 V CB 0.905 32.471 31.823 -0.428 0.000 1.039 39 V HN 0.485 nan 8.190 nan 0.000 0.481 40 I N 8.373 128.728 120.570 -0.357 0.000 2.278 40 I HA 0.254 4.424 4.170 0.001 0.000 0.296 40 I C -0.908 175.111 176.117 -0.164 0.000 1.121 40 I CA -1.374 59.809 61.300 -0.196 0.000 1.267 40 I CB 1.107 38.999 38.000 -0.179 0.000 1.447 40 I HN 0.634 nan 8.210 nan 0.000 0.509 41 P HA -0.226 nan 4.420 nan 0.000 0.220 41 P C 1.026 178.290 177.300 -0.060 0.000 1.149 41 P CA 1.487 64.544 63.100 -0.073 0.000 0.829 41 P CB 0.218 31.887 31.700 -0.052 0.000 0.772 42 G N -1.096 107.664 108.800 -0.066 0.000 3.596 42 G HA2 0.098 4.059 3.960 0.001 0.000 0.274 42 G HA3 0.098 4.059 3.960 0.001 0.000 0.274 42 G C 1.158 176.023 174.900 -0.059 0.000 1.007 42 G CA 0.487 45.558 45.100 -0.050 0.000 0.825 42 G HN 0.392 nan 8.290 nan 0.000 0.508 43 S N -0.228 115.417 115.700 -0.091 0.000 2.528 43 S HA 0.128 4.599 4.470 0.001 0.000 0.219 43 S C 0.887 175.433 174.600 -0.089 0.000 0.985 43 S CA -0.149 57.990 58.200 -0.101 0.000 0.914 43 S CB 0.074 63.178 63.200 -0.159 0.000 0.776 43 S HN -0.024 nan 8.310 nan 0.000 0.526 44 V N 2.930 122.797 119.914 -0.078 0.000 2.599 44 V HA 0.235 4.355 4.120 0.001 0.000 0.300 44 V C 0.722 176.803 176.094 -0.022 0.000 1.034 44 V CA -0.395 61.874 62.300 -0.051 0.000 1.115 44 V CB -0.546 31.261 31.823 -0.026 0.000 0.934 44 V HN 0.775 nan 8.190 nan 0.000 0.485 45 C N 6.009 125.300 119.300 -0.014 0.000 2.516 45 C HA 0.713 5.173 4.460 0.001 0.000 0.338 45 C C -0.774 174.222 174.990 0.010 0.000 1.132 45 C CA -1.134 57.891 59.018 0.012 0.000 1.310 45 C CB -0.096 27.651 27.740 0.012 0.000 1.898 45 C HN 0.789 nan 8.230 nan 0.000 0.452 46 L N 3.706 124.948 121.223 0.031 0.000 2.334 46 L HA 0.513 4.853 4.340 0.001 0.000 0.277 46 L C 0.434 177.263 176.870 -0.067 0.000 1.075 46 L CA -0.180 54.630 54.840 -0.050 0.000 0.804 46 L CB 1.018 43.024 42.059 -0.087 0.000 1.174 46 L HN 0.713 nan 8.230 nan 0.000 0.438 47 K N 2.462 122.745 120.400 -0.194 0.000 2.110 47 K HA 0.585 4.905 4.320 0.001 0.000 0.263 47 K C -1.545 174.832 176.600 -0.372 0.000 0.975 47 K CA -0.591 55.619 56.287 -0.128 0.000 0.895 47 K CB 1.509 33.968 32.500 -0.068 0.000 1.060 47 K HN 0.254 nan 8.250 nan 0.000 0.448 48 Y N 0.277 120.584 120.300 0.012 0.000 2.553 48 Y HA 0.154 4.704 4.550 0.000 0.000 0.347 48 Y C 0.151 176.055 175.900 0.007 0.000 1.019 48 Y CA -1.381 56.727 58.100 0.014 0.000 1.032 48 Y CB 1.261 39.731 38.460 0.016 0.000 1.284 48 Y HN 0.698 nan 8.280 nan 0.000 0.466 49 N N -0.306 118.488 118.700 0.157 0.000 2.364 49 N HA 0.088 4.829 4.740 0.001 0.000 0.264 49 N C 0.680 176.242 175.510 0.086 0.000 1.263 49 N CA -0.197 52.905 53.050 0.087 0.000 0.959 49 N CB 0.266 38.784 38.487 0.051 0.000 1.204 49 N HN 0.792 nan 8.380 nan 0.000 0.550 50 E N -0.524 119.706 120.200 0.050 0.000 2.209 50 E HA -0.234 4.117 4.350 0.001 0.000 0.196 50 E C 0.815 177.432 176.600 0.029 0.000 0.993 50 E CA 1.137 57.558 56.400 0.034 0.000 0.819 50 E CB -0.328 29.384 29.700 0.021 0.000 0.745 50 E HN 0.578 nan 8.360 nan 0.000 0.477 51 K N 0.043 120.463 120.400 0.035 0.000 2.432 51 K HA 0.052 4.372 4.320 0.001 0.000 0.196 51 K C 1.039 177.660 176.600 0.034 0.000 1.038 51 K CA 0.546 56.850 56.287 0.027 0.000 0.986 51 K CB 0.221 32.736 32.500 0.024 0.000 0.782 51 K HN 0.375 nan 8.250 nan 0.000 0.485 52 G N 1.832 110.669 108.800 0.063 0.000 2.130 52 G HA2 -0.259 3.701 3.960 0.001 0.000 0.216 52 G HA3 -0.259 3.701 3.960 0.001 0.000 0.216 52 G C -0.189 174.820 174.900 0.182 0.000 0.999 52 G CA -0.088 45.042 45.100 0.050 0.000 0.686 52 G HN 0.250 nan 8.290 nan 0.000 0.515 53 M N 2.014 121.753 119.600 0.233 0.000 2.238 53 M HA 0.509 4.990 4.480 0.001 0.000 0.350 53 M C -2.120 174.330 176.300 0.251 0.000 1.138 53 M CA -2.426 53.017 55.300 0.237 0.000 1.040 53 M CB 1.743 34.394 32.600 0.085 0.000 1.639 53 M HN -0.016 nan 8.290 nan 0.000 0.451 54 P HA 0.042 nan 4.420 nan 0.000 0.267 54 P C -0.014 177.215 177.300 -0.120 0.000 1.205 54 P CA 0.167 63.117 63.100 -0.250 0.000 0.765 54 P CB 0.381 32.023 31.700 -0.097 0.000 0.828 55 T N -1.359 113.086 114.554 -0.181 0.000 3.086 55 T HA 0.281 4.631 4.350 0.001 0.000 0.250 55 T C 1.226 175.882 174.700 -0.074 0.000 1.074 55 T CA 0.466 62.511 62.100 -0.091 0.000 0.988 55 T CB -0.796 68.029 68.868 -0.071 0.000 0.988 55 T HN 0.648 nan 8.240 nan 0.000 0.530 56 G N 1.210 109.956 108.800 -0.089 0.000 2.160 56 G HA2 -0.184 3.776 3.960 0.001 0.000 0.244 56 G HA3 -0.184 3.776 3.960 0.001 0.000 0.244 56 G C -0.431 174.425 174.900 -0.074 0.000 1.022 56 G CA 0.011 45.074 45.100 -0.061 0.000 0.741 56 G HN 0.681 nan 8.290 nan 0.000 0.508 57 E N -0.539 119.604 120.200 -0.095 0.000 2.238 57 E HA 0.767 5.118 4.350 0.001 0.000 0.267 57 E C 0.047 176.603 176.600 -0.073 0.000 0.887 57 E CA -0.297 56.060 56.400 -0.070 0.000 0.769 57 E CB 2.236 31.903 29.700 -0.054 0.000 1.187 57 E HN 0.870 nan 8.360 nan 0.000 0.416 58 A N 2.428 125.223 122.820 -0.042 0.000 2.569 58 A HA 0.795 5.115 4.320 0.001 0.000 0.290 58 A C -1.218 176.358 177.584 -0.014 0.000 1.136 58 A CA -0.755 51.263 52.037 -0.031 0.000 0.710 58 A CB 1.582 20.567 19.000 -0.026 0.000 1.303 58 A HN 0.583 nan 8.150 nan 0.000 0.413 59 M N 1.331 120.919 119.600 -0.020 0.000 2.326 59 M HA 0.564 5.044 4.480 0.001 0.000 0.306 59 M C -1.044 175.220 176.300 -0.060 0.000 1.054 59 M CA -0.739 54.546 55.300 -0.025 0.000 0.922 59 M CB 2.147 34.736 32.600 -0.019 0.000 1.632 59 M HN 0.761 nan 8.290 nan 0.000 0.436 60 V N -0.149 119.705 119.914 -0.100 0.000 3.078 60 V HA 1.082 5.203 4.120 0.001 0.000 0.311 60 V C -1.011 174.919 176.094 -0.273 0.000 1.138 60 V CA -0.884 61.278 62.300 -0.230 0.000 1.007 60 V CB 1.623 33.240 31.823 -0.342 0.000 1.045 60 V HN 0.947 nan 8.190 nan 0.000 0.432 61 A N 1.302 123.870 122.820 -0.419 0.000 2.515 61 A HA 0.998 5.319 4.320 0.001 0.000 0.296 61 A C -1.545 175.698 177.584 -0.568 0.000 1.094 61 A CA -0.549 51.306 52.037 -0.302 0.000 0.718 61 A CB 1.720 20.641 19.000 -0.131 0.000 1.307 61 A HN 0.818 nan 8.150 nan 0.000 0.408 62 F N -0.082 119.820 119.950 -0.080 0.000 2.579 62 F HA 0.450 4.977 4.527 0.001 0.000 0.324 62 F C 1.500 177.280 175.800 -0.033 0.000 1.058 62 F CA -0.675 57.288 58.000 -0.062 0.000 0.944 62 F CB 1.305 40.268 39.000 -0.061 0.000 1.245 62 F HN 0.682 nan 8.300 nan 0.000 0.477 63 E N 0.440 120.744 120.200 0.172 0.000 2.114 63 E HA -0.164 4.187 4.350 0.001 0.000 0.199 63 E C 0.519 177.171 176.600 0.086 0.000 1.008 63 E CA 1.708 58.165 56.400 0.095 0.000 0.810 63 E CB -0.296 29.456 29.700 0.086 0.000 0.739 63 E HN 0.510 nan 8.360 nan 0.000 0.456 64 S N -1.262 114.502 115.700 0.107 0.000 2.627 64 S HA 0.520 4.991 4.470 0.001 0.000 0.283 64 S C 0.427 175.061 174.600 0.058 0.000 1.127 64 S CA -0.716 57.523 58.200 0.065 0.000 0.863 64 S CB 2.927 66.153 63.200 0.042 0.000 1.121 64 S HN -0.026 nan 8.310 nan 0.000 0.479 65 R N 1.038 121.557 120.500 0.032 0.000 2.103 65 R HA -0.116 4.224 4.340 0.001 0.000 0.242 65 R C 1.255 177.543 176.300 -0.020 0.000 1.142 65 R CA 2.489 58.597 56.100 0.014 0.000 0.960 65 R CB -1.040 29.266 30.300 0.010 0.000 0.858 65 R HN 0.798 nan 8.270 nan 0.000 0.439 66 D N 0.187 120.577 120.400 -0.017 0.000 2.178 66 D HA -0.137 4.503 4.640 0.001 0.000 0.201 66 D C 1.429 177.688 176.300 -0.069 0.000 0.980 66 D CA 1.351 55.331 54.000 -0.033 0.000 0.842 66 D CB 0.020 40.814 40.800 -0.011 0.000 0.948 66 D HN 0.552 nan 8.370 nan 0.000 0.472 67 E N 0.573 120.729 120.200 -0.074 0.000 2.274 67 E HA -0.038 4.312 4.350 0.001 0.000 0.194 67 E C 2.009 178.284 176.600 -0.542 0.000 0.996 67 E CA 0.405 56.721 56.400 -0.140 0.000 0.840 67 E CB 0.145 29.850 29.700 0.009 0.000 0.772 67 E HN 0.152 nan 8.360 nan 0.000 0.491 68 A N 0.969 123.513 122.820 -0.461 0.000 1.898 68 A HA -0.088 4.232 4.320 0.001 0.000 0.214 68 A C 2.349 179.697 177.584 -0.394 0.000 1.183 68 A CA 1.326 52.992 52.037 -0.618 0.000 0.622 68 A CB -0.583 18.360 19.000 -0.094 0.000 0.824 68 A HN 0.103 nan 8.150 nan 0.000 0.444 69 T N 0.361 114.791 114.554 -0.208 0.000 2.708 69 T HA -0.017 4.334 4.350 0.001 0.000 0.266 69 T C 2.224 176.848 174.700 -0.126 0.000 1.037 69 T CA 1.632 63.658 62.100 -0.122 0.000 1.146 69 T CB -0.403 68.425 68.868 -0.065 0.000 0.865 69 T HN 0.550 nan 8.240 nan 0.000 0.435 70 A N 1.243 123.990 122.820 -0.121 0.000 1.930 70 A HA 0.229 4.550 4.320 0.001 0.000 0.217 70 A C 2.594 180.088 177.584 -0.150 0.000 1.175 70 A CA 1.715 53.726 52.037 -0.043 0.000 0.627 70 A CB -0.999 18.046 19.000 0.075 0.000 0.815 70 A HN 0.494 nan 8.150 nan 0.000 0.443 71 A N -0.299 122.283 122.820 -0.396 0.000 1.845 71 A HA -0.035 4.285 4.320 0.001 0.000 0.215 71 A C 2.237 179.655 177.584 -0.277 0.000 1.195 71 A CA 1.928 53.555 52.037 -0.684 0.000 0.616 71 A CB -1.131 17.322 19.000 -0.910 0.000 0.832 71 A HN 0.401 nan 8.150 nan 0.000 0.443 72 V N 0.383 120.204 119.914 -0.156 0.000 2.233 72 V HA -0.318 3.802 4.120 0.001 0.000 0.247 72 V C 2.462 178.543 176.094 -0.022 0.000 1.050 72 V CA 2.251 64.543 62.300 -0.012 0.000 1.010 72 V CB -0.852 30.962 31.823 -0.016 0.000 0.637 72 V HN 0.572 nan 8.190 nan 0.000 0.444 73 I N 0.441 120.983 120.570 -0.047 0.000 2.076 73 I HA -0.265 3.905 4.170 0.001 0.000 0.237 73 I C 2.259 178.363 176.117 -0.021 0.000 1.059 73 I CA 1.997 63.284 61.300 -0.023 0.000 1.317 73 I CB -0.675 37.315 38.000 -0.018 0.000 1.037 73 I HN 0.351 nan 8.210 nan 0.000 0.398 74 D N 0.503 120.884 120.400 -0.032 0.000 2.310 74 D HA -0.068 4.573 4.640 0.001 0.000 0.212 74 D C 1.803 178.073 176.300 -0.050 0.000 0.965 74 D CA 1.158 55.157 54.000 -0.002 0.000 0.879 74 D CB 0.107 40.979 40.800 0.120 0.000 0.921 74 D HN 0.395 nan 8.370 nan 0.000 0.510 75 L N -0.191 120.967 121.223 -0.109 0.000 2.966 75 L HA 0.125 4.466 4.340 0.001 0.000 0.262 75 L C 0.567 177.447 176.870 0.016 0.000 1.165 75 L CA -0.391 54.362 54.840 -0.146 0.000 0.978 75 L CB 0.377 42.197 42.059 -0.397 0.000 1.337 75 L HN -0.193 nan 8.230 nan 0.000 0.563 76 N N 1.468 120.195 118.700 0.046 0.000 2.458 76 N HA -0.071 4.669 4.740 0.001 0.000 0.258 76 N C 0.294 175.850 175.510 0.075 0.000 1.219 76 N CA 1.054 54.154 53.050 0.083 0.000 0.902 76 N CB 0.560 39.077 38.487 0.050 0.000 1.076 76 N HN 0.175 nan 8.380 nan 0.000 0.455 77 D N -0.292 120.162 120.400 0.090 0.000 2.911 77 D HA -0.172 4.468 4.640 0.001 0.000 0.199 77 D C -0.233 176.122 176.300 0.092 0.000 1.041 77 D CA 0.649 54.690 54.000 0.068 0.000 1.013 77 D CB -0.263 40.561 40.800 0.041 0.000 1.093 77 D HN 0.510 nan 8.370 nan 0.000 0.431 78 R N 0.836 121.434 120.500 0.164 0.000 2.738 78 R HA 0.276 4.617 4.340 0.001 0.000 0.268 78 R C -1.992 174.460 176.300 0.254 0.000 1.062 78 R CA -0.677 55.540 56.100 0.194 0.000 1.158 78 R CB -0.282 30.104 30.300 0.143 0.000 1.046 78 R HN 0.174 nan 8.270 nan 0.000 0.493 79 P HA 0.395 nan 4.420 nan 0.000 0.296 79 P C -0.613 176.787 177.300 0.167 0.000 1.301 79 P CA -0.327 62.854 63.100 0.135 0.000 0.862 79 P CB 1.254 32.998 31.700 0.074 0.000 1.046 80 I N 2.144 122.739 120.570 0.041 0.000 2.439 80 I HA 0.384 4.554 4.170 0.001 0.000 0.285 80 I C 1.130 177.242 176.117 -0.008 0.000 1.021 80 I CA -0.155 61.142 61.300 -0.004 0.000 1.091 80 I CB 1.446 39.343 38.000 -0.172 0.000 1.242 80 I HN 0.676 nan 8.210 nan 0.000 0.439 81 G N 5.078 113.884 108.800 0.010 0.000 2.611 81 G HA2 -0.342 3.618 3.960 0.001 0.000 0.301 81 G HA3 -0.342 3.618 3.960 0.001 0.000 0.301 81 G C 0.610 175.516 174.900 0.011 0.000 1.233 81 G CA 0.516 45.618 45.100 0.003 0.000 0.993 81 G HN 0.810 nan 8.290 nan 0.000 0.553 82 S N 0.409 116.115 115.700 0.010 0.000 2.660 82 S HA 0.524 4.994 4.470 0.001 0.000 0.227 82 S C 0.773 175.381 174.600 0.013 0.000 0.948 82 S CA 0.810 59.018 58.200 0.014 0.000 0.948 82 S CB 0.106 63.318 63.200 0.019 0.000 0.779 82 S HN 0.775 nan 8.310 nan 0.000 0.487 83 R N 0.513 121.017 120.500 0.007 0.000 2.668 83 R HA 0.403 4.743 4.340 0.001 0.000 0.272 83 R C -1.362 174.938 176.300 -0.001 0.000 1.019 83 R CA -0.817 55.284 56.100 0.003 0.000 0.894 83 R CB 1.508 31.807 30.300 -0.002 0.000 1.228 83 R HN 0.137 nan 8.270 nan 0.000 0.460 84 K N 1.620 122.024 120.400 0.007 0.000 2.349 84 K HA 0.195 4.515 4.320 0.001 0.000 0.289 84 K C -0.145 176.452 176.600 -0.005 0.000 1.064 84 K CA -0.374 55.924 56.287 0.018 0.000 0.947 84 K CB 0.993 33.508 32.500 0.025 0.000 1.007 84 K HN 0.177 nan 8.250 nan 0.000 0.478 85 V N 4.200 124.100 119.914 -0.024 0.000 2.637 85 V HA 0.033 4.154 4.120 0.001 0.000 0.296 85 V C 0.390 176.480 176.094 -0.007 0.000 1.046 85 V CA -0.185 62.061 62.300 -0.089 0.000 1.066 85 V CB 0.629 32.252 31.823 -0.334 0.000 0.968 85 V HN 0.587 nan 8.190 nan 0.000 0.483 86 K N 5.791 126.184 120.400 -0.012 0.000 2.293 86 K HA 0.544 4.865 4.320 0.001 0.000 0.267 86 K C -0.861 175.767 176.600 0.046 0.000 1.010 86 K CA -0.245 56.056 56.287 0.022 0.000 0.875 86 K CB 1.601 34.108 32.500 0.010 0.000 1.106 86 K HN 0.500 nan 8.250 nan 0.000 0.450 87 L N 1.336 122.607 121.223 0.079 0.000 2.309 87 L HA 0.392 4.733 4.340 0.001 0.000 0.282 87 L C 0.163 177.073 176.870 0.067 0.000 1.036 87 L CA -0.639 54.264 54.840 0.105 0.000 0.806 87 L CB 1.655 43.816 42.059 0.170 0.000 1.220 87 L HN 0.401 nan 8.230 nan 0.000 0.429 88 S N 1.237 116.973 115.700 0.060 0.000 2.669 88 S HA 0.454 4.924 4.470 0.001 0.000 0.315 88 S C 0.369 174.991 174.600 0.037 0.000 1.106 88 S CA -0.636 57.587 58.200 0.039 0.000 1.107 88 S CB 1.522 64.740 63.200 0.029 0.000 0.990 88 S HN 0.810 nan 8.310 nan 0.000 0.471 89 G N 4.127 112.941 108.800 0.024 0.000 2.690 89 G HA2 0.337 4.298 3.960 0.001 0.000 0.239 89 G HA3 0.337 4.298 3.960 0.001 0.000 0.239 89 G C -1.992 172.918 174.900 0.017 0.000 1.233 89 G CA -0.725 44.382 45.100 0.013 0.000 0.847 89 G HN 0.428 nan 8.290 nan 0.000 0.588 90 P HA 0.000 nan 4.420 nan 0.000 0.216 90 P CA 0.000 63.111 63.100 0.018 0.000 0.800 90 P CB 0.000 31.714 31.700 0.023 0.000 0.726