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 2uub_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 0.000 177.283 177.300 -0.029 0.000 1.155 2 P CA 0.000 63.075 63.100 -0.042 0.000 0.800 2 P CB 0.000 31.674 31.700 -0.043 0.000 0.726 3 I N 1.292 121.845 120.570 -0.027 0.000 2.439 3 I HA 0.327 4.497 4.170 0.000 0.000 0.283 3 I C 0.357 176.463 176.117 -0.018 0.000 1.023 3 I CA -0.506 60.781 61.300 -0.021 0.000 1.100 3 I CB 1.971 39.957 38.000 -0.024 0.000 1.238 3 I HN 0.444 nan 8.210 nan 0.000 0.445 4 T N 1.539 116.085 114.554 -0.013 0.000 2.904 4 T HA 0.263 4.613 4.350 0.000 0.000 0.290 4 T C 1.079 175.774 174.700 -0.008 0.000 1.018 4 T CA -0.641 61.453 62.100 -0.010 0.000 1.075 4 T CB 1.760 70.624 68.868 -0.007 0.000 0.986 4 T HN 0.435 nan 8.240 nan 0.000 0.523 5 K N 1.098 121.494 120.400 -0.008 0.000 2.097 5 K HA -0.216 4.104 4.320 0.000 0.000 0.214 5 K C 2.343 178.942 176.600 -0.002 0.000 1.052 5 K CA 2.245 58.528 56.287 -0.006 0.000 0.932 5 K CB -0.278 32.220 32.500 -0.004 0.000 0.716 5 K HN 0.782 nan 8.250 nan 0.000 0.455 6 E N 1.027 121.227 120.200 -0.000 0.000 2.021 6 E HA -0.251 4.099 4.350 0.000 0.000 0.200 6 E C 1.945 178.548 176.600 0.005 0.000 1.015 6 E CA 1.789 58.191 56.400 0.003 0.000 0.824 6 E CB -0.747 28.956 29.700 0.003 0.000 0.762 6 E HN 0.520 nan 8.360 nan 0.000 0.454 7 E N 1.098 121.300 120.200 0.004 0.000 2.070 7 E HA -0.242 4.108 4.350 0.000 0.000 0.197 7 E C 2.114 178.717 176.600 0.005 0.000 1.004 7 E CA 1.688 58.091 56.400 0.006 0.000 0.805 7 E CB -0.206 29.494 29.700 0.001 0.000 0.744 7 E HN 0.052 nan 8.360 nan 0.000 0.451 8 K N 0.946 121.344 120.400 -0.003 0.000 2.001 8 K HA -0.216 4.104 4.320 0.000 0.000 0.214 8 K C 2.287 178.887 176.600 0.000 0.000 1.050 8 K CA 1.630 57.912 56.287 -0.008 0.000 0.934 8 K CB -0.097 32.396 32.500 -0.012 0.000 0.718 8 K HN -0.017 nan 8.250 nan 0.000 0.443 9 Q N 0.450 120.252 119.800 0.004 0.000 2.124 9 Q HA -0.156 4.184 4.340 0.000 0.000 0.202 9 Q C 1.989 178.002 176.000 0.021 0.000 0.977 9 Q CA 1.213 57.021 55.803 0.009 0.000 0.850 9 Q CB -0.310 28.432 28.738 0.007 0.000 0.901 9 Q HN 0.252 nan 8.270 nan 0.000 0.429 10 K N 0.855 121.270 120.400 0.024 0.000 2.032 10 K HA -0.118 4.202 4.320 0.000 0.000 0.209 10 K C 1.965 178.605 176.600 0.067 0.000 1.048 10 K CA 1.236 57.544 56.287 0.036 0.000 0.927 10 K CB -0.655 31.863 32.500 0.031 0.000 0.712 10 K HN 0.168 nan 8.250 nan 0.000 0.441 11 V N 1.179 121.136 119.914 0.072 0.000 2.548 11 V HA -0.141 3.979 4.120 0.000 0.000 0.249 11 V C 2.299 178.492 176.094 0.165 0.000 1.055 11 V CA 1.058 63.437 62.300 0.131 0.000 1.065 11 V CB -0.122 31.724 31.823 0.038 0.000 0.681 11 V HN 0.277 nan 8.190 nan 0.000 0.462 12 I N -0.125 120.490 120.570 0.076 0.000 2.113 12 I HA -0.301 3.869 4.170 0.000 0.000 0.238 12 I C 2.695 178.863 176.117 0.084 0.000 1.070 12 I CA 2.094 63.431 61.300 0.061 0.000 1.332 12 I CB -0.531 37.475 38.000 0.011 0.000 1.044 12 I HN 0.345 nan 8.210 nan 0.000 0.402 13 Q N 0.366 120.198 119.800 0.053 0.000 2.077 13 Q HA -0.308 4.032 4.340 0.000 0.000 0.206 13 Q C 2.037 178.056 176.000 0.031 0.000 0.989 13 Q CA 2.016 57.836 55.803 0.029 0.000 0.853 13 Q CB -0.290 28.460 28.738 0.020 0.000 0.907 13 Q HN 0.333 nan 8.270 nan 0.000 0.418 14 E N -0.206 120.037 120.200 0.072 0.000 2.401 14 E HA -0.147 4.203 4.350 0.000 0.000 0.199 14 E C 0.470 176.956 176.600 -0.190 0.000 1.023 14 E CA 1.030 57.422 56.400 -0.012 0.000 0.859 14 E CB 0.085 29.834 29.700 0.081 0.000 0.780 14 E HN 0.345 nan 8.360 nan 0.000 0.523 15 F N -1.113 118.815 119.950 -0.037 0.000 2.817 15 F HA 0.469 4.996 4.527 0.000 0.000 0.333 15 F C 0.590 176.349 175.800 -0.068 0.000 1.085 15 F CA 0.008 57.983 58.000 -0.041 0.000 1.170 15 F CB 0.054 39.033 39.000 -0.035 0.000 1.066 15 F HN -0.052 nan 8.300 nan 0.000 0.564 16 A N 1.211 124.052 122.820 0.035 0.000 2.524 16 A HA 0.143 4.463 4.320 0.000 0.000 0.250 16 A C 1.428 178.935 177.584 -0.129 0.000 1.078 16 A CA -0.255 51.716 52.037 -0.110 0.000 0.761 16 A CB 0.280 19.175 19.000 -0.175 0.000 1.012 16 A HN 0.222 nan 8.150 nan 0.000 0.500 17 R N 0.959 121.358 120.500 -0.170 0.000 2.341 17 R HA -0.030 4.310 4.340 0.000 0.000 0.213 17 R C -0.427 175.944 176.300 0.118 0.000 1.082 17 R CA 0.915 57.007 56.100 -0.014 0.000 1.017 17 R CB -1.174 29.173 30.300 0.078 0.000 0.860 17 R HN 0.881 nan 8.270 nan 0.000 0.473 18 F N -3.326 116.640 119.950 0.026 0.000 2.843 18 F HA 0.340 4.867 4.527 0.000 0.000 0.323 18 F C -3.102 172.710 175.800 0.020 0.000 1.142 18 F CA -3.017 54.994 58.000 0.018 0.000 0.925 18 F CB 0.449 39.459 39.000 0.018 0.000 1.277 18 F HN -0.264 nan 8.300 nan 0.000 0.446 19 P HA 0.270 nan 4.420 nan 0.000 0.262 19 P C 0.722 178.180 177.300 0.264 0.000 1.182 19 P CA 1.860 65.074 63.100 0.189 0.000 0.761 19 P CB 0.862 32.661 31.700 0.164 0.000 0.795 20 G N 2.489 111.336 108.800 0.079 0.000 2.268 20 G HA2 -0.244 3.716 3.960 0.000 0.000 0.240 20 G HA3 -0.244 3.716 3.960 0.000 0.000 0.240 20 G C 0.184 175.047 174.900 -0.061 0.000 1.010 20 G CA 0.272 45.428 45.100 0.093 0.000 0.618 20 G HN 0.722 nan 8.290 nan 0.000 0.516 21 D N 1.653 121.758 120.400 -0.492 0.000 2.412 21 D HA 0.430 5.070 4.640 0.000 0.000 0.257 21 D C 1.638 177.759 176.300 -0.299 0.000 1.217 21 D CA 1.231 54.787 54.000 -0.740 0.000 0.897 21 D CB 0.624 40.572 40.800 -1.421 0.000 1.132 21 D HN 0.492 nan 8.370 nan 0.000 0.493 22 T N -0.162 114.298 114.554 -0.157 0.000 3.004 22 T HA 0.302 4.652 4.350 0.000 0.000 0.266 22 T C 1.227 175.892 174.700 -0.059 0.000 0.986 22 T CA 0.020 62.071 62.100 -0.082 0.000 0.902 22 T CB 0.613 69.457 68.868 -0.040 0.000 1.118 22 T HN 0.318 nan 8.240 nan 0.000 0.522 23 G N 1.689 110.455 108.800 -0.057 0.000 3.695 23 G HA2 0.343 4.303 3.960 0.000 0.000 0.277 23 G HA3 0.343 4.303 3.960 0.000 0.000 0.277 23 G C 0.350 175.242 174.900 -0.013 0.000 1.001 23 G CA 0.047 45.130 45.100 -0.028 0.000 0.837 23 G HN 0.611 nan 8.290 nan 0.000 0.492 24 S N -0.365 115.320 115.700 -0.024 0.000 2.573 24 S HA 0.149 4.619 4.470 0.000 0.000 0.277 24 S C 1.538 176.164 174.600 0.042 0.000 1.346 24 S CA 0.746 58.959 58.200 0.022 0.000 1.034 24 S CB 1.217 64.421 63.200 0.007 0.000 0.879 24 S HN -0.001 nan 8.310 nan 0.000 0.528 25 T N 2.195 116.803 114.554 0.089 0.000 2.802 25 T HA -0.160 4.190 4.350 0.000 0.000 0.269 25 T C 1.475 176.225 174.700 0.083 0.000 1.062 25 T CA 2.241 64.404 62.100 0.106 0.000 1.133 25 T CB -0.477 68.513 68.868 0.203 0.000 0.852 25 T HN 0.787 nan 8.240 nan 0.000 0.485 26 E N 0.180 120.436 120.200 0.093 0.000 2.028 26 E HA -0.040 4.310 4.350 0.000 0.000 0.190 26 E C 2.387 179.014 176.600 0.045 0.000 0.984 26 E CA 0.676 57.147 56.400 0.119 0.000 0.800 26 E CB -0.381 29.435 29.700 0.193 0.000 0.758 26 E HN 0.203 nan 8.360 nan 0.000 0.448 27 V N 1.135 121.071 119.914 0.036 0.000 2.287 27 V HA -0.339 3.781 4.120 0.000 0.000 0.248 27 V C 2.273 178.312 176.094 -0.092 0.000 1.053 27 V CA 1.998 64.282 62.300 -0.027 0.000 1.027 27 V CB -0.576 31.233 31.823 -0.023 0.000 0.646 27 V HN 0.299 nan 8.190 nan 0.000 0.447 28 Q N -0.546 119.223 119.800 -0.052 0.000 2.002 28 Q HA -0.199 4.141 4.340 0.000 0.000 0.204 28 Q C 2.386 178.337 176.000 -0.082 0.000 0.988 28 Q CA 2.205 57.974 55.803 -0.056 0.000 0.843 28 Q CB -0.443 28.280 28.738 -0.026 0.000 0.908 28 Q HN 0.537 nan 8.270 nan 0.000 0.420 29 V N 1.088 120.963 119.914 -0.065 0.000 2.324 29 V HA -0.334 3.786 4.120 0.000 0.000 0.250 29 V C 2.264 178.248 176.094 -0.183 0.000 1.060 29 V CA 1.865 64.118 62.300 -0.079 0.000 1.042 29 V CB -1.127 30.681 31.823 -0.025 0.000 0.650 29 V HN 0.438 nan 8.190 nan 0.000 0.450 30 A N -0.170 122.447 122.820 -0.338 0.000 1.851 30 A HA -0.203 4.117 4.320 0.000 0.000 0.216 30 A C 2.122 179.485 177.584 -0.367 0.000 1.195 30 A CA 2.060 53.716 52.037 -0.635 0.000 0.622 30 A CB -0.733 17.505 19.000 -1.271 0.000 0.831 30 A HN 0.394 nan 8.150 nan 0.000 0.444 31 L N -0.366 120.703 121.223 -0.256 0.000 2.013 31 L HA -0.189 4.151 4.340 0.000 0.000 0.212 31 L C 2.579 179.380 176.870 -0.115 0.000 1.073 31 L CA 1.529 56.277 54.840 -0.154 0.000 0.753 31 L CB -0.905 41.090 42.059 -0.106 0.000 0.890 31 L HN 0.407 nan 8.230 nan 0.000 0.432 32 L N -1.360 119.801 121.223 -0.103 0.000 1.989 32 L HA -0.293 4.047 4.340 0.000 0.000 0.211 32 L C 2.390 179.217 176.870 -0.071 0.000 1.071 32 L CA 1.966 56.763 54.840 -0.072 0.000 0.749 32 L CB -0.837 41.188 42.059 -0.057 0.000 0.890 32 L HN 0.308 nan 8.230 nan 0.000 0.431 33 T N 0.276 114.774 114.554 -0.093 0.000 2.737 33 T HA -0.265 4.085 4.350 0.000 0.000 0.269 33 T C 1.854 176.514 174.700 -0.067 0.000 1.040 33 T CA 1.286 63.339 62.100 -0.078 0.000 1.142 33 T CB -0.287 68.519 68.868 -0.102 0.000 0.861 33 T HN 0.236 nan 8.240 nan 0.000 0.456 34 L N 0.766 121.937 121.223 -0.087 0.000 1.955 34 L HA -0.177 4.163 4.340 0.000 0.000 0.213 34 L C 2.871 179.718 176.870 -0.038 0.000 1.072 34 L CA 1.739 56.543 54.840 -0.060 0.000 0.755 34 L CB -0.310 41.708 42.059 -0.069 0.000 0.888 34 L HN 0.225 nan 8.230 nan 0.000 0.432 35 R N -0.103 120.372 120.500 -0.041 0.000 2.096 35 R HA -0.235 4.105 4.340 0.000 0.000 0.240 35 R C 2.149 178.440 176.300 -0.014 0.000 1.139 35 R CA 1.977 58.060 56.100 -0.029 0.000 0.952 35 R CB -0.670 29.610 30.300 -0.033 0.000 0.854 35 R HN 0.432 nan 8.270 nan 0.000 0.436 36 I N 1.298 121.858 120.570 -0.017 0.000 2.091 36 I HA -0.364 3.806 4.170 0.000 0.000 0.239 36 I C 1.907 178.031 176.117 0.012 0.000 1.061 36 I CA 1.828 63.126 61.300 -0.004 0.000 1.317 36 I CB -0.673 37.321 38.000 -0.010 0.000 1.031 36 I HN 0.314 nan 8.210 nan 0.000 0.401 37 N N 0.329 119.032 118.700 0.005 0.000 2.036 37 N HA -0.282 4.458 4.740 0.000 0.000 0.195 37 N C 1.991 177.518 175.510 0.029 0.000 1.037 37 N CA 1.483 54.542 53.050 0.016 0.000 0.855 37 N CB -0.245 38.246 38.487 0.006 0.000 1.033 37 N HN 0.234 nan 8.380 nan 0.000 0.423 38 R N 1.131 121.643 120.500 0.020 0.000 2.083 38 R HA -0.077 4.263 4.340 0.000 0.000 0.237 38 R C 2.207 178.543 176.300 0.061 0.000 1.137 38 R CA 1.061 57.178 56.100 0.028 0.000 0.951 38 R CB -0.455 29.848 30.300 0.004 0.000 0.851 38 R HN 0.220 nan 8.270 nan 0.000 0.434 39 L N 0.366 121.623 121.223 0.057 0.000 2.131 39 L HA -0.104 4.236 4.340 0.000 0.000 0.210 39 L C 1.689 178.644 176.870 0.141 0.000 1.092 39 L CA 1.942 56.845 54.840 0.105 0.000 0.759 39 L CB -0.694 41.405 42.059 0.067 0.000 0.903 39 L HN 0.296 nan 8.230 nan 0.000 0.435 40 S N -0.166 115.590 115.700 0.093 0.000 2.383 40 S HA -0.168 4.302 4.470 0.000 0.000 0.227 40 S C 1.706 176.357 174.600 0.084 0.000 1.026 40 S CA 1.086 59.337 58.200 0.085 0.000 0.981 40 S CB -0.003 63.232 63.200 0.059 0.000 0.818 40 S HN 0.383 nan 8.310 nan 0.000 0.472 41 E N 0.925 121.179 120.200 0.090 0.000 2.106 41 E HA -0.138 4.212 4.350 0.000 0.000 0.192 41 E C 1.798 178.476 176.600 0.130 0.000 0.984 41 E CA 1.111 57.563 56.400 0.087 0.000 0.806 41 E CB -0.314 29.431 29.700 0.076 0.000 0.750 41 E HN 0.636 nan 8.360 nan 0.000 0.458 42 H N 0.136 119.247 119.070 0.068 0.000 2.319 42 H HA -0.050 4.506 4.556 0.000 0.000 0.299 42 H C 1.843 177.261 175.328 0.151 0.000 1.092 42 H CA 1.994 58.104 56.048 0.104 0.000 1.302 42 H CB -0.391 29.396 29.762 0.042 0.000 1.373 42 H HN 0.165 nan 8.280 nan 0.000 0.497 43 L N 0.070 121.253 121.223 -0.067 0.000 2.131 43 L HA -0.150 4.190 4.340 0.000 0.000 0.210 43 L C 2.489 179.322 176.870 -0.060 0.000 1.092 43 L CA 1.440 56.213 54.840 -0.112 0.000 0.759 43 L CB -0.401 41.678 42.059 0.033 0.000 0.903 43 L HN 0.310 nan 8.230 nan 0.000 0.435 44 K N -0.311 120.081 120.400 -0.013 0.000 2.097 44 K HA -0.135 4.185 4.320 0.000 0.000 0.206 44 K C 2.016 178.585 176.600 -0.052 0.000 1.049 44 K CA 1.165 57.441 56.287 -0.017 0.000 0.933 44 K CB -0.108 32.395 32.500 0.004 0.000 0.717 44 K HN 0.132 nan 8.250 nan 0.000 0.442 45 V N 0.287 120.167 119.914 -0.056 0.000 2.302 45 V HA -0.155 3.965 4.120 0.000 0.000 0.243 45 V C 0.484 176.400 176.094 -0.297 0.000 1.036 45 V CA 1.352 63.563 62.300 -0.149 0.000 1.020 45 V CB -0.438 31.328 31.823 -0.095 0.000 0.657 45 V HN 0.271 nan 8.190 nan 0.000 0.453 46 H N 0.303 119.237 119.070 -0.227 0.000 2.565 46 H HA 0.289 4.845 4.556 0.000 0.000 0.231 46 H C 1.121 176.311 175.328 -0.230 0.000 1.692 46 H CA -0.281 55.624 56.048 -0.240 0.000 1.269 46 H CB -0.033 29.530 29.762 -0.332 0.000 1.615 46 H HN 0.281 nan 8.280 nan 0.000 0.554 47 K N 0.873 121.214 120.400 -0.098 0.000 2.103 47 K HA -0.137 4.183 4.320 0.000 0.000 0.207 47 K C 1.408 177.911 176.600 -0.161 0.000 1.048 47 K CA 0.940 57.171 56.287 -0.094 0.000 0.930 47 K CB 0.183 32.644 32.500 -0.066 0.000 0.716 47 K HN 0.183 nan 8.250 nan 0.000 0.444 48 K N 1.198 121.484 120.400 -0.190 0.000 2.439 48 K HA -0.078 4.242 4.320 0.000 0.000 0.197 48 K C 0.442 176.710 176.600 -0.554 0.000 1.041 48 K CA 0.610 56.670 56.287 -0.378 0.000 0.970 48 K CB -0.293 32.103 32.500 -0.174 0.000 0.773 48 K HN 0.112 nan 8.250 nan 0.000 0.479 49 D N 1.317 121.556 120.400 -0.269 0.000 2.671 49 D HA -0.051 4.589 4.640 0.000 0.000 0.228 49 D C 0.922 177.208 176.300 -0.024 0.000 1.102 49 D CA 0.106 54.038 54.000 -0.115 0.000 1.044 49 D CB -0.106 40.682 40.800 -0.020 0.000 1.113 49 D HN 0.116 nan 8.370 nan 0.000 0.480 50 H N 0.934 120.101 119.070 0.162 0.000 2.352 50 H HA -0.134 4.422 4.556 0.000 0.000 0.299 50 H C 1.315 176.753 175.328 0.183 0.000 1.097 50 H CA 1.292 57.430 56.048 0.151 0.000 1.311 50 H CB -0.313 29.499 29.762 0.082 0.000 1.377 50 H HN 0.536 nan 8.280 nan 0.000 0.504 51 H N 0.430 119.607 119.070 0.179 0.000 2.321 51 H HA -0.110 4.446 4.556 0.000 0.000 0.295 51 H C 2.510 177.900 175.328 0.104 0.000 1.102 51 H CA 1.809 57.929 56.048 0.120 0.000 1.266 51 H CB -0.157 29.651 29.762 0.076 0.000 1.363 51 H HN 0.172 nan 8.280 nan 0.000 0.492 52 S N -0.763 115.081 115.700 0.240 0.000 2.368 52 S HA -0.193 4.277 4.470 0.000 0.000 0.224 52 S C 2.024 176.714 174.600 0.149 0.000 1.029 52 S CA 0.971 59.274 58.200 0.172 0.000 0.988 52 S CB -0.322 63.004 63.200 0.210 0.000 0.838 52 S HN 0.638 nan 8.310 nan 0.000 0.462 53 H N 1.637 120.771 119.070 0.106 0.000 2.518 53 H HA -0.042 4.514 4.556 0.000 0.000 0.294 53 H C 2.270 177.632 175.328 0.057 0.000 1.083 53 H CA 1.416 57.514 56.048 0.083 0.000 1.264 53 H CB -0.025 29.798 29.762 0.102 0.000 1.370 53 H HN 0.298 nan 8.280 nan 0.000 0.560 54 R N 0.018 120.498 120.500 -0.033 0.000 2.073 54 R HA -0.042 4.298 4.340 0.000 0.000 0.229 54 R C 2.695 178.931 176.300 -0.107 0.000 1.120 54 R CA 1.188 57.232 56.100 -0.094 0.000 0.967 54 R CB -0.479 29.806 30.300 -0.024 0.000 0.862 54 R HN 0.314 nan 8.270 nan 0.000 0.436 55 G N 1.417 110.189 108.800 -0.047 0.000 2.440 55 G HA2 -0.293 3.667 3.960 0.000 0.000 0.218 55 G HA3 -0.293 3.667 3.960 0.000 0.000 0.218 55 G C 1.301 176.160 174.900 -0.069 0.000 1.154 55 G CA 0.910 45.988 45.100 -0.038 0.000 0.767 55 G HN 0.333 nan 8.290 nan 0.000 0.552 56 L N -0.075 121.088 121.223 -0.100 0.000 1.989 56 L HA 0.023 4.363 4.340 0.000 0.000 0.211 56 L C 2.569 179.349 176.870 -0.150 0.000 1.071 56 L CA 1.461 56.236 54.840 -0.108 0.000 0.749 56 L CB -0.578 41.417 42.059 -0.107 0.000 0.890 56 L HN 0.140 nan 8.230 nan 0.000 0.431 57 L N -0.742 120.319 121.223 -0.270 0.000 2.081 57 L HA -0.261 4.079 4.340 0.000 0.000 0.212 57 L C 2.425 179.233 176.870 -0.103 0.000 1.080 57 L CA 2.158 56.874 54.840 -0.208 0.000 0.754 57 L CB -0.579 41.329 42.059 -0.251 0.000 0.893 57 L HN 0.375 nan 8.230 nan 0.000 0.433 58 M N -2.684 116.864 119.600 -0.088 0.000 2.288 58 M HA -0.164 4.316 4.480 0.000 0.000 0.266 58 M C 2.208 178.483 176.300 -0.042 0.000 1.072 58 M CA 1.305 56.572 55.300 -0.054 0.000 1.132 58 M CB -0.250 32.323 32.600 -0.045 0.000 1.386 58 M HN 0.218 nan 8.290 nan 0.000 0.432 59 M N -0.342 119.231 119.600 -0.045 0.000 2.099 59 M HA -0.155 4.325 4.480 0.000 0.000 0.262 59 M C 2.179 178.463 176.300 -0.028 0.000 1.067 59 M CA 1.238 56.517 55.300 -0.035 0.000 1.124 59 M CB -0.480 32.100 32.600 -0.033 0.000 1.353 59 M HN 0.075 nan 8.290 nan 0.000 0.410 60 V N 0.412 120.307 119.914 -0.031 0.000 2.469 60 V HA -0.207 3.913 4.120 0.000 0.000 0.251 60 V C 2.467 178.555 176.094 -0.010 0.000 1.064 60 V CA 2.120 64.410 62.300 -0.018 0.000 1.066 60 V CB -1.465 30.346 31.823 -0.019 0.000 0.667 60 V HN 0.645 nan 8.190 nan 0.000 0.461 61 G N -1.118 107.672 108.800 -0.017 0.000 2.404 61 G HA2 -0.289 3.671 3.960 0.000 0.000 0.214 61 G HA3 -0.289 3.671 3.960 0.000 0.000 0.214 61 G C 1.466 176.363 174.900 -0.005 0.000 1.189 61 G CA 0.839 45.934 45.100 -0.009 0.000 0.789 61 G HN 0.461 nan 8.290 nan 0.000 0.533 62 Q N 0.570 120.362 119.800 -0.012 0.000 2.112 62 Q HA -0.101 4.239 4.340 0.000 0.000 0.206 62 Q C 2.443 178.442 176.000 -0.001 0.000 0.987 62 Q CA 1.907 57.703 55.803 -0.012 0.000 0.858 62 Q CB -0.417 28.308 28.738 -0.020 0.000 0.905 62 Q HN 0.535 nan 8.270 nan 0.000 0.420 63 R N -0.672 119.827 120.500 -0.001 0.000 2.096 63 R HA -0.069 4.271 4.340 0.000 0.000 0.235 63 R C 2.281 178.602 176.300 0.036 0.000 1.127 63 R CA 1.386 57.492 56.100 0.011 0.000 0.968 63 R CB -0.013 30.288 30.300 0.001 0.000 0.861 63 R HN 0.222 nan 8.270 nan 0.000 0.440 64 R N -0.112 120.408 120.500 0.033 0.000 2.070 64 R HA -0.105 4.235 4.340 0.000 0.000 0.233 64 R C 2.432 178.765 176.300 0.055 0.000 1.137 64 R CA 1.854 57.984 56.100 0.049 0.000 0.945 64 R CB -0.282 30.039 30.300 0.035 0.000 0.845 64 R HN 0.230 nan 8.270 nan 0.000 0.430 65 R N 0.644 121.166 120.500 0.037 0.000 2.096 65 R HA -0.169 4.171 4.340 0.000 0.000 0.240 65 R C 2.399 178.741 176.300 0.071 0.000 1.139 65 R CA 1.548 57.671 56.100 0.039 0.000 0.952 65 R CB -0.625 29.684 30.300 0.014 0.000 0.854 65 R HN 0.219 nan 8.270 nan 0.000 0.436 66 L N 0.584 121.848 121.223 0.068 0.000 1.961 66 L HA -0.210 4.130 4.340 0.000 0.000 0.210 66 L C 2.523 179.497 176.870 0.173 0.000 1.072 66 L CA 1.379 56.287 54.840 0.112 0.000 0.749 66 L CB -0.652 41.451 42.059 0.074 0.000 0.889 66 L HN 0.196 nan 8.230 nan 0.000 0.432 67 L N -0.380 120.936 121.223 0.154 0.000 2.089 67 L HA -0.290 4.050 4.340 0.000 0.000 0.213 67 L C 2.860 179.798 176.870 0.113 0.000 1.079 67 L CA 1.418 56.392 54.840 0.224 0.000 0.758 67 L CB -0.623 41.606 42.059 0.283 0.000 0.891 67 L HN 0.330 nan 8.230 nan 0.000 0.433 68 R N -0.485 120.056 120.500 0.068 0.000 2.070 68 R HA -0.259 4.081 4.340 0.000 0.000 0.233 68 R C 2.539 178.831 176.300 -0.014 0.000 1.137 68 R CA 1.996 58.085 56.100 -0.018 0.000 0.945 68 R CB -0.580 29.733 30.300 0.021 0.000 0.845 68 R HN 0.289 nan 8.270 nan 0.000 0.430 69 Y N 1.058 121.333 120.300 -0.041 0.000 2.165 69 Y HA -0.258 4.292 4.550 0.000 0.000 0.286 69 Y C 2.019 177.900 175.900 -0.032 0.000 1.155 69 Y CA 1.635 59.716 58.100 -0.031 0.000 1.164 69 Y CB -0.345 38.111 38.460 -0.006 0.000 0.978 69 Y HN 0.119 nan 8.280 nan 0.000 0.513 70 L N 0.888 122.085 121.223 -0.044 0.000 1.976 70 L HA -0.246 4.094 4.340 0.000 0.000 0.209 70 L C 2.393 179.149 176.870 -0.191 0.000 1.071 70 L CA 2.631 57.406 54.840 -0.108 0.000 0.746 70 L CB -1.205 40.937 42.059 0.138 0.000 0.890 70 L HN 0.586 nan 8.230 nan 0.000 0.432 71 Q N -0.653 118.960 119.800 -0.311 0.000 2.364 71 Q HA -0.229 4.111 4.340 0.000 0.000 0.209 71 Q C 2.091 177.888 176.000 -0.338 0.000 0.977 71 Q CA 1.494 56.967 55.803 -0.550 0.000 0.885 71 Q CB -0.369 27.453 28.738 -1.527 0.000 0.941 71 Q HN 0.347 nan 8.270 nan 0.000 0.464 72 R N -0.202 120.123 120.500 -0.292 0.000 2.189 72 R HA -0.005 4.335 4.340 0.000 0.000 0.203 72 R C 1.110 177.280 176.300 -0.217 0.000 1.012 72 R CA 0.858 56.827 56.100 -0.218 0.000 1.015 72 R CB 0.345 30.541 30.300 -0.173 0.000 0.938 72 R HN 0.323 nan 8.270 nan 0.000 0.472 73 E N 0.103 120.114 120.200 -0.316 0.000 2.140 73 E HA -0.022 4.328 4.350 0.000 0.000 0.191 73 E C -0.111 176.392 176.600 -0.162 0.000 0.973 73 E CA 0.660 56.889 56.400 -0.285 0.000 0.829 73 E CB 0.337 29.737 29.700 -0.500 0.000 0.781 73 E HN 0.189 nan 8.360 nan 0.000 0.466 74 D N -0.246 120.073 120.400 -0.136 0.000 2.668 74 D HA 0.072 4.712 4.640 0.000 0.000 0.247 74 D C -2.139 174.156 176.300 -0.007 0.000 1.268 74 D CA -1.500 52.468 54.000 -0.052 0.000 0.842 74 D CB 1.121 41.906 40.800 -0.025 0.000 1.399 74 D HN -0.178 nan 8.370 nan 0.000 0.530 75 P HA -0.180 nan 4.420 nan 0.000 0.224 75 P C 0.968 178.343 177.300 0.125 0.000 1.142 75 P CA 0.871 63.996 63.100 0.042 0.000 0.778 75 P CB 0.762 32.463 31.700 0.002 0.000 0.764 76 E N 1.010 121.256 120.200 0.077 0.000 2.042 76 E HA -0.075 4.275 4.350 0.000 0.000 0.189 76 E C 2.257 178.905 176.600 0.081 0.000 0.974 76 E CA 1.026 57.467 56.400 0.069 0.000 0.806 76 E CB -0.687 29.036 29.700 0.039 0.000 0.769 76 E HN 0.038 nan 8.360 nan 0.000 0.451 77 R N -0.650 119.897 120.500 0.079 0.000 2.159 77 R HA -0.186 4.154 4.340 0.000 0.000 0.237 77 R C 2.261 178.634 176.300 0.122 0.000 1.131 77 R CA 1.417 57.567 56.100 0.083 0.000 0.982 77 R CB -0.552 29.795 30.300 0.079 0.000 0.868 77 R HN 0.304 nan 8.270 nan 0.000 0.453 78 Y N 1.716 122.021 120.300 0.009 0.000 2.092 78 Y HA -0.211 4.339 4.550 0.000 0.000 0.282 78 Y C 2.245 178.157 175.900 0.021 0.000 1.126 78 Y CA 1.494 59.603 58.100 0.015 0.000 1.111 78 Y CB -0.251 38.209 38.460 -0.001 0.000 0.987 78 Y HN -0.183 nan 8.280 nan 0.000 0.489 79 R N 0.343 120.831 120.500 -0.021 0.000 2.117 79 R HA -0.204 4.136 4.340 0.000 0.000 0.243 79 R C 2.470 178.705 176.300 -0.107 0.000 1.143 79 R CA 1.327 57.352 56.100 -0.125 0.000 0.968 79 R CB -0.749 29.557 30.300 0.009 0.000 0.863 79 R HN 0.487 nan 8.270 nan 0.000 0.444 80 A N 1.386 124.183 122.820 -0.038 0.000 1.832 80 A HA -0.141 4.179 4.320 0.000 0.000 0.214 80 A C 2.147 179.716 177.584 -0.024 0.000 1.200 80 A CA 1.051 53.074 52.037 -0.023 0.000 0.610 80 A CB -0.784 18.218 19.000 0.004 0.000 0.842 80 A HN 0.284 nan 8.150 nan 0.000 0.444 81 L N -0.193 121.029 121.223 -0.001 0.000 2.021 81 L HA -0.257 4.083 4.340 0.000 0.000 0.215 81 L C 2.509 179.379 176.870 -0.001 0.000 1.074 81 L CA 2.167 57.038 54.840 0.051 0.000 0.760 81 L CB -0.410 41.691 42.059 0.070 0.000 0.889 81 L HN 0.497 nan 8.230 nan 0.000 0.433 82 I N -0.635 119.848 120.570 -0.146 0.000 2.226 82 I HA -0.291 3.879 4.170 0.000 0.000 0.245 82 I C 2.471 178.538 176.117 -0.084 0.000 1.100 82 I CA 1.106 62.305 61.300 -0.168 0.000 1.374 82 I CB -0.382 37.411 38.000 -0.346 0.000 1.057 82 I HN 0.297 nan 8.210 nan 0.000 0.413 83 E N 1.728 121.881 120.200 -0.078 0.000 2.049 83 E HA -0.263 4.087 4.350 0.000 0.000 0.198 83 E C 2.056 178.652 176.600 -0.008 0.000 1.007 83 E CA 1.737 58.112 56.400 -0.042 0.000 0.809 83 E CB -0.106 29.572 29.700 -0.038 0.000 0.749 83 E HN 0.251 nan 8.360 nan 0.000 0.450 84 K N -0.305 120.105 120.400 0.016 0.000 1.969 84 K HA -0.084 4.236 4.320 0.000 0.000 0.216 84 K C 2.156 178.820 176.600 0.107 0.000 1.048 84 K CA 1.674 57.996 56.287 0.060 0.000 0.948 84 K CB -0.362 32.189 32.500 0.085 0.000 0.726 84 K HN 0.171 nan 8.250 nan 0.000 0.442 85 L N 0.202 121.506 121.223 0.135 0.000 2.456 85 L HA -0.020 4.320 4.340 0.000 0.000 0.224 85 L C 0.878 177.767 176.870 0.030 0.000 1.148 85 L CA 0.586 55.478 54.840 0.087 0.000 0.825 85 L CB -0.578 41.502 42.059 0.035 0.000 0.937 85 L HN 0.617 nan 8.230 nan 0.000 0.450 86 G N 1.210 110.019 108.800 0.014 0.000 2.350 86 G HA2 -0.275 3.685 3.960 0.000 0.000 0.298 86 G HA3 -0.275 3.685 3.960 0.000 0.000 0.298 86 G C 0.118 175.013 174.900 -0.009 0.000 1.037 86 G CA 0.286 45.385 45.100 -0.001 0.000 1.074 86 G HN 0.333 nan 8.290 nan 0.000 0.511 87 I N -1.212 119.344 120.570 -0.025 0.000 4.011 87 I HA 0.652 4.822 4.170 0.000 0.000 0.258 87 I C 1.489 177.591 176.117 -0.026 0.000 1.393 87 I CA -1.336 59.951 61.300 -0.022 0.000 1.045 87 I CB 0.588 38.572 38.000 -0.027 0.000 1.523 87 I HN 0.304 nan 8.210 nan 0.000 0.613 88 R N -0.161 120.333 120.500 -0.010 0.000 3.983 88 R HA -0.140 4.200 4.340 0.000 0.000 0.410 88 R C -0.316 175.990 176.300 0.010 0.000 0.241 88 R CA 0.922 57.025 56.100 0.006 0.000 1.310 88 R CB -1.871 28.420 30.300 -0.015 0.000 1.082 88 R HN 1.008 nan 8.270 nan 0.000 0.524 89 G N 0.000 108.809 108.800 0.014 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 45.108 45.100 0.014 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925