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 2raq_1_A DATA FIRST_RESID 3 DATA SEQUENCE AKGLIRIVLD ILKPHEPIIP EYAKYLSELR GVEGVNITLX EIDKETENIK DATA SEQUENCE VTIQGNDLDF DEITRAIESY GGSIHSVDEV VAGRTXVEEV TTP 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.581 177.584 -0.005 0.000 1.274 3 A CA 0.000 52.034 52.037 -0.004 0.000 0.836 3 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 4 K N 0.705 121.103 120.400 -0.005 0.000 2.579 4 K HA 0.871 5.192 4.320 0.000 0.000 0.284 4 K C 0.665 177.262 176.600 -0.006 0.000 0.990 4 K CA -0.092 56.192 56.287 -0.006 0.000 0.880 4 K CB 0.693 33.190 32.500 -0.004 0.000 1.488 4 K HN 2.442 nan 8.250 nan 0.000 0.425 5 G N 0.622 109.417 108.800 -0.008 0.000 2.614 5 G HA2 -0.294 3.666 3.960 0.000 0.000 0.303 5 G HA3 -0.294 3.666 3.960 0.000 0.000 0.303 5 G C -0.686 174.205 174.900 -0.014 0.000 1.270 5 G CA 0.361 45.455 45.100 -0.011 0.000 0.988 5 G HN 0.674 nan 8.290 nan 0.000 0.551 6 L N 1.728 122.944 121.223 -0.013 0.000 2.319 6 L HA 0.488 4.828 4.340 0.000 0.000 0.280 6 L C 1.840 178.707 176.870 -0.006 0.000 1.099 6 L CA -0.013 54.817 54.840 -0.016 0.000 0.828 6 L CB 0.925 42.974 42.059 -0.018 0.000 1.150 6 L HN 0.660 nan 8.230 nan 0.000 0.442 7 I N -0.403 120.162 120.570 -0.009 0.000 3.939 7 I HA 0.311 4.482 4.170 0.000 0.000 0.313 7 I C 0.692 176.807 176.117 -0.003 0.000 1.274 7 I CA -0.027 61.270 61.300 -0.005 0.000 1.301 7 I CB 0.372 38.368 38.000 -0.007 0.000 1.105 7 I HN 0.619 nan 8.210 nan 0.000 0.427 8 R N 1.808 122.305 120.500 -0.005 0.000 2.604 8 R HA 0.760 5.100 4.340 0.000 0.000 0.281 8 R C -1.917 174.383 176.300 0.000 0.000 1.020 8 R CA -0.474 55.626 56.100 -0.000 0.000 0.899 8 R CB 2.199 32.497 30.300 -0.003 0.000 1.205 8 R HN 0.249 nan 8.270 nan 0.000 0.450 9 I N 4.039 124.619 120.570 0.017 0.000 2.569 9 I HA 0.410 4.580 4.170 0.000 0.000 0.290 9 I C -1.020 175.121 176.117 0.039 0.000 1.088 9 I CA -1.269 60.049 61.300 0.029 0.000 1.047 9 I CB 2.491 40.541 38.000 0.083 0.000 1.237 9 I HN 0.271 nan 8.210 nan 0.000 0.421 10 V N 6.436 126.371 119.914 0.035 0.000 2.409 10 V HA 0.500 4.621 4.120 0.000 0.000 0.290 10 V C -0.571 175.554 176.094 0.051 0.000 1.017 10 V CA -0.542 61.779 62.300 0.035 0.000 0.841 10 V CB 1.389 33.223 31.823 0.018 0.000 1.003 10 V HN 0.501 nan 8.190 nan 0.000 0.426 11 L N 2.118 123.380 121.223 0.064 0.000 2.370 11 L HA 0.783 5.123 4.340 0.000 0.000 0.266 11 L C -0.278 176.626 176.870 0.057 0.000 1.002 11 L CA -0.700 54.186 54.840 0.077 0.000 0.818 11 L CB 1.707 43.838 42.059 0.120 0.000 1.325 11 L HN 0.668 nan 8.230 nan 0.000 0.418 12 D N 3.597 124.037 120.400 0.066 0.000 2.274 12 D HA 0.478 5.118 4.640 0.000 0.000 0.239 12 D C -0.678 175.683 176.300 0.101 0.000 1.104 12 D CA -0.298 53.742 54.000 0.066 0.000 0.840 12 D CB 1.924 42.756 40.800 0.053 0.000 1.100 12 D HN 0.761 nan 8.370 nan 0.000 0.477 13 I N -0.591 120.021 120.570 0.069 0.000 2.892 13 I HA 0.574 4.744 4.170 0.000 0.000 0.306 13 I C -1.708 174.463 176.117 0.090 0.000 1.078 13 I CA -1.244 60.093 61.300 0.062 0.000 1.032 13 I CB 2.126 40.118 38.000 -0.014 0.000 1.229 13 I HN 0.293 nan 8.210 nan 0.000 0.435 14 L N 4.118 125.402 121.223 0.101 0.000 2.344 14 L HA 0.664 5.004 4.340 0.000 0.000 0.272 14 L C -0.601 176.255 176.870 -0.024 0.000 1.035 14 L CA 0.068 54.958 54.840 0.084 0.000 0.807 14 L CB 1.281 43.493 42.059 0.255 0.000 1.237 14 L HN 0.890 nan 8.230 nan 0.000 0.442 15 K N 4.793 125.162 120.400 -0.052 0.000 2.583 15 K HA 0.466 4.786 4.320 0.000 0.000 0.260 15 K C -3.052 173.501 176.600 -0.080 0.000 0.931 15 K CA -1.349 54.903 56.287 -0.058 0.000 0.849 15 K CB 2.084 34.490 32.500 -0.156 0.000 1.347 15 K HN 0.289 nan 8.250 nan 0.000 0.425 16 P HA -0.117 nan 4.420 nan 0.000 0.271 16 P C 0.200 177.485 177.300 -0.026 0.000 1.212 16 P CA 0.105 63.200 63.100 -0.008 0.000 0.788 16 P CB 0.318 32.055 31.700 0.061 0.000 0.865 17 H N -0.625 118.471 119.070 0.042 0.000 2.395 17 H HA 0.002 4.558 4.556 0.000 0.000 0.299 17 H C 0.392 175.759 175.328 0.065 0.000 1.070 17 H CA 1.268 57.340 56.048 0.041 0.000 1.356 17 H CB 0.222 30.001 29.762 0.028 0.000 1.401 17 H HN 0.487 nan 8.280 nan 0.000 0.524 18 E N 1.134 121.445 120.200 0.185 0.000 2.277 18 E HA 0.223 4.573 4.350 0.000 0.000 0.274 18 E C -2.323 174.370 176.600 0.155 0.000 1.022 18 E CA -2.127 54.355 56.400 0.136 0.000 0.853 18 E CB 1.046 30.791 29.700 0.076 0.000 1.086 18 E HN 0.131 nan 8.360 nan 0.000 0.397 19 P HA 0.139 nan 4.420 nan 0.000 0.279 19 P C -0.080 177.390 177.300 0.283 0.000 1.239 19 P CA -0.339 62.875 63.100 0.190 0.000 0.789 19 P CB 0.572 32.362 31.700 0.150 0.000 0.933 20 I N 3.354 124.042 120.570 0.197 0.000 3.045 20 I HA -0.100 4.070 4.170 0.000 0.000 0.288 20 I C 1.796 178.043 176.117 0.217 0.000 1.238 20 I CA 0.171 61.575 61.300 0.173 0.000 1.396 20 I CB 0.617 38.688 38.000 0.119 0.000 1.355 20 I HN 0.443 nan 8.210 nan 0.000 0.601 21 I N 4.162 124.822 120.570 0.150 0.000 2.617 21 I HA 0.037 4.207 4.170 0.000 0.000 0.256 21 I C -0.995 175.219 176.117 0.162 0.000 1.167 21 I CA 0.155 61.539 61.300 0.140 0.000 1.469 21 I CB -1.378 36.644 38.000 0.037 0.000 1.098 21 I HN 0.467 nan 8.210 nan 0.000 0.436 22 P HA -0.096 nan 4.420 nan 0.000 0.225 22 P C 1.075 178.454 177.300 0.131 0.000 1.148 22 P CA 1.244 64.408 63.100 0.107 0.000 0.779 22 P CB 0.022 31.770 31.700 0.080 0.000 0.780 23 E N -0.030 120.278 120.200 0.180 0.000 2.001 23 E HA -0.172 4.178 4.350 0.000 0.000 0.193 23 E C 2.187 178.888 176.600 0.168 0.000 0.994 23 E CA 1.268 57.784 56.400 0.194 0.000 0.815 23 E CB -1.578 28.288 29.700 0.278 0.000 0.770 23 E HN 0.290 nan 8.360 nan 0.000 0.453 24 Y N 1.380 121.724 120.300 0.073 0.000 2.173 24 Y HA -0.326 4.224 4.550 0.000 0.000 0.282 24 Y C 2.368 178.246 175.900 -0.035 0.000 1.192 24 Y CA 1.660 59.743 58.100 -0.029 0.000 1.176 24 Y CB -0.629 37.844 38.460 0.022 0.000 0.969 24 Y HN 0.108 nan 8.280 nan 0.000 0.519 25 A N -0.252 122.665 122.820 0.163 0.000 1.835 25 A HA -0.265 4.055 4.320 0.000 0.000 0.215 25 A C 2.149 179.757 177.584 0.040 0.000 1.199 25 A CA 2.029 54.113 52.037 0.079 0.000 0.615 25 A CB -0.779 18.263 19.000 0.069 0.000 0.838 25 A HN 0.346 nan 8.150 nan 0.000 0.444 26 K N -1.317 119.117 120.400 0.057 0.000 2.052 26 K HA -0.246 4.074 4.320 0.000 0.000 0.215 26 K C 1.817 178.441 176.600 0.041 0.000 1.053 26 K CA 2.374 58.692 56.287 0.051 0.000 0.934 26 K CB -0.579 31.967 32.500 0.076 0.000 0.717 26 K HN 0.647 nan 8.250 nan 0.000 0.450 27 Y N -0.102 120.118 120.300 -0.133 0.000 2.516 27 Y HA 0.024 4.574 4.550 0.000 0.000 0.291 27 Y C 0.988 176.777 175.900 -0.184 0.000 1.131 27 Y CA 0.640 58.614 58.100 -0.210 0.000 1.281 27 Y CB 0.344 38.520 38.460 -0.475 0.000 1.013 27 Y HN -0.007 nan 8.280 nan 0.000 0.554 28 L N -1.360 119.688 121.223 -0.291 0.000 2.554 28 L HA 0.048 4.388 4.340 0.000 0.000 0.225 28 L C 2.157 178.910 176.870 -0.194 0.000 1.104 28 L CA 0.293 54.939 54.840 -0.323 0.000 0.866 28 L CB -0.177 41.773 42.059 -0.183 0.000 1.047 28 L HN -0.017 nan 8.230 nan 0.000 0.468 29 S N 0.101 115.729 115.700 -0.121 0.000 2.399 29 S HA -0.134 4.336 4.470 0.000 0.000 0.231 29 S C 1.781 176.321 174.600 -0.099 0.000 1.022 29 S CA 1.037 59.190 58.200 -0.078 0.000 0.983 29 S CB -0.115 63.063 63.200 -0.037 0.000 0.803 29 S HN 0.375 nan 8.310 nan 0.000 0.480 30 E N 1.136 121.252 120.200 -0.139 0.000 2.085 30 E HA -0.002 4.348 4.350 0.000 0.000 0.194 30 E C 0.752 177.255 176.600 -0.161 0.000 0.994 30 E CA 0.251 56.573 56.400 -0.130 0.000 0.801 30 E CB -0.617 29.014 29.700 -0.115 0.000 0.743 30 E HN 0.268 nan 8.360 nan 0.000 0.453 31 L N 1.166 122.238 121.223 -0.253 0.000 2.535 31 L HA -0.120 4.220 4.340 0.000 0.000 0.301 31 L C 1.025 177.830 176.870 -0.108 0.000 1.275 31 L CA 0.656 55.375 54.840 -0.202 0.000 0.843 31 L CB -0.236 41.683 42.059 -0.234 0.000 1.094 31 L HN 0.169 nan 8.230 nan 0.000 0.532 32 R N 1.345 121.796 120.500 -0.082 0.000 2.343 32 R HA 0.303 4.644 4.340 0.000 0.000 0.326 32 R C 0.725 177.004 176.300 -0.034 0.000 1.055 32 R CA 0.699 56.771 56.100 -0.047 0.000 0.961 32 R CB -0.162 30.117 30.300 -0.034 0.000 0.978 32 R HN 0.845 nan 8.270 nan 0.000 0.443 33 G N 2.771 111.554 108.800 -0.028 0.000 2.160 33 G HA2 -0.231 3.729 3.960 0.000 0.000 0.244 33 G HA3 -0.231 3.729 3.960 0.000 0.000 0.244 33 G C -0.309 174.579 174.900 -0.021 0.000 1.022 33 G CA 0.052 45.140 45.100 -0.019 0.000 0.741 33 G HN 0.517 nan 8.290 nan 0.000 0.508 34 V N 0.714 120.610 119.914 -0.031 0.000 2.304 34 V HA 0.257 4.377 4.120 0.000 0.000 0.269 34 V C 1.469 177.548 176.094 -0.025 0.000 1.036 34 V CA 0.211 62.491 62.300 -0.032 0.000 0.840 34 V CB 1.096 32.887 31.823 -0.054 0.000 1.036 34 V HN 0.526 nan 8.190 nan 0.000 0.466 35 E N 3.379 123.570 120.200 -0.016 0.000 2.058 35 E HA 0.019 4.370 4.350 0.000 0.000 0.194 35 E C 1.058 177.650 176.600 -0.012 0.000 0.997 35 E CA 1.269 57.661 56.400 -0.012 0.000 0.801 35 E CB 0.196 29.892 29.700 -0.008 0.000 0.746 35 E HN 0.834 nan 8.360 nan 0.000 0.450 36 G N -0.938 107.855 108.800 -0.012 0.000 2.523 36 G HA2 0.427 4.387 3.960 0.000 0.000 0.291 36 G HA3 0.427 4.387 3.960 0.000 0.000 0.291 36 G C -2.030 172.865 174.900 -0.009 0.000 1.450 36 G CA -0.522 44.572 45.100 -0.010 0.000 0.790 36 G HN 0.070 nan 8.290 nan 0.000 0.496 37 V N 0.443 120.354 119.914 -0.006 0.000 2.841 37 V HA 0.782 4.902 4.120 0.000 0.000 0.310 37 V C -1.336 174.762 176.094 0.006 0.000 1.090 37 V CA -1.103 61.197 62.300 -0.001 0.000 0.930 37 V CB 2.054 33.874 31.823 -0.005 0.000 1.014 37 V HN 0.832 nan 8.190 nan 0.000 0.425 38 N N 6.011 124.716 118.700 0.008 0.000 2.354 38 N HA 0.497 5.237 4.740 0.000 0.000 0.287 38 N C -1.379 174.137 175.510 0.010 0.000 1.016 38 N CA -0.405 52.651 53.050 0.009 0.000 0.871 38 N CB 1.666 40.157 38.487 0.007 0.000 1.299 38 N HN 0.693 nan 8.380 nan 0.000 0.482 39 I N 3.056 123.632 120.570 0.010 0.000 2.437 39 I HA 0.129 4.299 4.170 0.000 0.000 0.279 39 I C 0.541 176.657 176.117 -0.001 0.000 1.028 39 I CA -0.661 60.640 61.300 0.002 0.000 1.142 39 I CB 1.426 39.429 38.000 0.005 0.000 1.266 39 I HN 0.423 nan 8.210 nan 0.000 0.461 40 T N 4.213 118.764 114.554 -0.005 0.000 2.907 40 T HA 0.542 4.892 4.350 0.000 0.000 0.284 40 T C -0.001 174.691 174.700 -0.013 0.000 1.004 40 T CA -0.621 61.476 62.100 -0.005 0.000 1.063 40 T CB 2.333 71.200 68.868 -0.002 0.000 0.992 40 T HN 0.366 nan 8.240 nan 0.000 0.483 44 I N 4.424 124.996 120.570 0.003 0.000 2.355 44 I HA 0.386 4.556 4.170 0.000 0.000 0.288 44 I C -0.633 175.510 176.117 0.042 0.000 0.999 44 I CA -0.311 61.002 61.300 0.021 0.000 1.163 44 I CB 0.418 38.452 38.000 0.057 0.000 1.316 44 I HN 0.477 nan 8.210 nan 0.000 0.454 45 D N 6.447 126.866 120.400 0.032 0.000 2.595 45 D HA 0.249 4.889 4.640 0.000 0.000 0.268 45 D C 0.488 176.877 176.300 0.149 0.000 1.181 45 D CA -0.457 53.576 54.000 0.056 0.000 1.085 45 D CB 1.046 41.857 40.800 0.018 0.000 1.186 45 D HN 0.546 nan 8.370 nan 0.000 0.621 46 K N 0.173 120.651 120.400 0.131 0.000 2.078 46 K HA 0.024 4.344 4.320 0.000 0.000 0.203 46 K C 1.482 178.241 176.600 0.264 0.000 1.043 46 K CA 0.335 56.725 56.287 0.171 0.000 0.960 46 K CB -0.026 32.520 32.500 0.077 0.000 0.761 46 K HN 0.043 nan 8.250 nan 0.000 0.448 47 E N 1.106 121.394 120.200 0.147 0.000 2.035 47 E HA -0.125 4.225 4.350 0.000 0.000 0.204 47 E C 1.228 177.883 176.600 0.091 0.000 1.025 47 E CA 1.512 57.982 56.400 0.118 0.000 0.835 47 E CB -0.233 29.498 29.700 0.053 0.000 0.764 47 E HN 0.394 nan 8.360 nan 0.000 0.457 48 T N -1.836 112.680 114.554 -0.064 0.000 2.565 48 T HA 0.443 4.793 4.350 0.000 0.000 0.266 48 T C -1.599 172.890 174.700 -0.351 0.000 0.905 48 T CA -0.290 61.678 62.100 -0.221 0.000 1.122 48 T CB 1.337 70.164 68.868 -0.068 0.000 1.437 48 T HN 0.100 nan 8.240 nan 0.000 0.506 49 E N 1.084 121.151 120.200 -0.222 0.000 2.883 49 E HA 0.204 4.554 4.350 0.000 0.000 0.355 49 E C -2.033 174.498 176.600 -0.116 0.000 0.939 49 E CA -0.596 55.682 56.400 -0.203 0.000 0.783 49 E CB 0.540 30.045 29.700 -0.326 0.000 1.361 49 E HN 0.466 nan 8.360 nan 0.000 0.413 50 N N 6.051 124.707 118.700 -0.073 0.000 2.437 50 N HA 0.330 5.071 4.740 0.000 0.000 0.259 50 N C -0.521 174.958 175.510 -0.051 0.000 0.983 50 N CA -0.388 52.634 53.050 -0.046 0.000 0.937 50 N CB 0.977 39.444 38.487 -0.033 0.000 1.122 50 N HN 0.607 nan 8.380 nan 0.000 0.499 51 I N -0.010 120.523 120.570 -0.062 0.000 2.693 51 I HA 0.548 4.719 4.170 0.000 0.000 0.303 51 I C -0.490 175.604 176.117 -0.037 0.000 1.025 51 I CA -0.822 60.439 61.300 -0.064 0.000 1.086 51 I CB 1.942 39.872 38.000 -0.116 0.000 1.268 51 I HN 0.335 nan 8.210 nan 0.000 0.440 52 K N 4.071 124.457 120.400 -0.024 0.000 2.159 52 K HA 0.639 4.959 4.320 0.000 0.000 0.266 52 K C -1.735 174.860 176.600 -0.008 0.000 0.975 52 K CA -0.560 55.722 56.287 -0.008 0.000 0.865 52 K CB 1.903 34.402 32.500 -0.002 0.000 1.087 52 K HN 0.625 nan 8.250 nan 0.000 0.446 53 V N 3.662 123.578 119.914 0.004 0.000 2.376 53 V HA 0.224 4.344 4.120 0.000 0.000 0.287 53 V C -0.647 175.460 176.094 0.021 0.000 1.015 53 V CA -0.684 61.622 62.300 0.011 0.000 0.834 53 V CB 1.643 33.475 31.823 0.015 0.000 1.001 53 V HN 0.823 nan 8.190 nan 0.000 0.428 54 T N 6.877 121.441 114.554 0.016 0.000 2.770 54 T HA 0.619 4.969 4.350 0.000 0.000 0.297 54 T C -0.398 174.311 174.700 0.014 0.000 0.997 54 T CA 0.009 62.118 62.100 0.016 0.000 0.949 54 T CB 0.824 69.698 68.868 0.010 0.000 0.941 54 T HN 0.558 nan 8.240 nan 0.000 0.457 55 I N 3.095 123.676 120.570 0.019 0.000 2.569 55 I HA 0.584 4.755 4.170 0.000 0.000 0.296 55 I C -0.905 175.219 176.117 0.011 0.000 1.028 55 I CA -0.630 60.677 61.300 0.013 0.000 1.082 55 I CB 1.887 39.896 38.000 0.016 0.000 1.264 55 I HN 0.501 nan 8.210 nan 0.000 0.429 56 Q N 5.715 125.517 119.800 0.003 0.000 2.331 56 Q HA 0.735 5.075 4.340 0.000 0.000 0.272 56 Q C -1.201 174.797 176.000 -0.003 0.000 1.062 56 Q CA -0.506 55.297 55.803 0.001 0.000 0.806 56 Q CB 2.379 31.117 28.738 -0.000 0.000 1.312 56 Q HN 1.000 nan 8.270 nan 0.000 0.431 57 G N 2.434 111.233 108.800 -0.003 0.000 2.474 57 G HA2 0.134 4.094 3.960 0.000 0.000 0.234 57 G HA3 0.134 4.094 3.960 0.000 0.000 0.234 57 G C -1.773 173.124 174.900 -0.004 0.000 1.204 57 G CA -0.733 44.364 45.100 -0.005 0.000 0.939 57 G HN 0.615 nan 8.290 nan 0.000 0.491 58 N N 0.467 119.164 118.700 -0.005 0.000 2.321 58 N HA 0.333 5.073 4.740 0.000 0.000 0.299 58 N C -0.564 174.945 175.510 -0.001 0.000 1.048 58 N CA -0.411 52.637 53.050 -0.003 0.000 0.836 58 N CB 1.524 40.008 38.487 -0.005 0.000 1.269 58 N HN 0.593 nan 8.380 nan 0.000 0.486 59 D N 2.387 122.788 120.400 0.000 0.000 2.745 59 D HA -0.193 4.447 4.640 0.000 0.000 0.225 59 D C -0.219 176.088 176.300 0.011 0.000 1.212 59 D CA 0.552 54.555 54.000 0.004 0.000 0.632 59 D CB -0.446 40.356 40.800 0.002 0.000 0.994 59 D HN 0.466 nan 8.370 nan 0.000 0.407 60 L N 0.522 121.754 121.223 0.016 0.000 2.499 60 L HA 0.018 4.358 4.340 0.000 0.000 0.281 60 L C 1.127 178.028 176.870 0.052 0.000 1.234 60 L CA 0.504 55.361 54.840 0.027 0.000 0.839 60 L CB 0.269 42.351 42.059 0.038 0.000 1.104 60 L HN 0.036 nan 8.230 nan 0.000 0.500 61 D N 0.736 121.168 120.400 0.053 0.000 2.427 61 D HA 0.074 4.714 4.640 0.000 0.000 0.226 61 D C 0.479 176.851 176.300 0.119 0.000 1.076 61 D CA -0.394 53.649 54.000 0.071 0.000 0.849 61 D CB 0.879 41.694 40.800 0.025 0.000 1.052 61 D HN 0.329 nan 8.370 nan 0.000 0.515 62 F N 3.189 123.130 119.950 -0.015 0.000 2.161 62 F HA -0.159 4.368 4.527 0.000 0.000 0.300 62 F C 1.390 177.184 175.800 -0.009 0.000 1.089 62 F CA 1.449 59.443 58.000 -0.011 0.000 1.282 62 F CB 0.213 39.209 39.000 -0.007 0.000 1.010 62 F HN 0.344 nan 8.300 nan 0.000 0.485 63 D N -0.208 120.180 120.400 -0.019 0.000 2.162 63 D HA -0.099 4.541 4.640 0.000 0.000 0.203 63 D C 2.191 178.419 176.300 -0.121 0.000 0.967 63 D CA 1.119 55.047 54.000 -0.121 0.000 0.840 63 D CB -0.221 40.566 40.800 -0.021 0.000 0.972 63 D HN 0.396 nan 8.370 nan 0.000 0.482 64 E N 0.023 120.180 120.200 -0.071 0.000 2.023 64 E HA -0.166 4.184 4.350 0.000 0.000 0.196 64 E C 1.964 178.498 176.600 -0.109 0.000 1.003 64 E CA 0.621 56.980 56.400 -0.070 0.000 0.809 64 E CB -0.020 29.648 29.700 -0.054 0.000 0.755 64 E HN 0.128 nan 8.360 nan 0.000 0.449 65 I N 0.789 121.284 120.570 -0.126 0.000 2.145 65 I HA -0.313 3.857 4.170 0.000 0.000 0.244 65 I C 2.670 178.683 176.117 -0.174 0.000 1.075 65 I CA 1.852 63.068 61.300 -0.141 0.000 1.332 65 I CB -1.222 36.722 38.000 -0.092 0.000 1.033 65 I HN 0.200 nan 8.210 nan 0.000 0.410 66 T N -0.224 114.151 114.554 -0.298 0.000 2.896 66 T HA -0.088 4.262 4.350 0.000 0.000 0.263 66 T C 2.147 176.758 174.700 -0.150 0.000 1.050 66 T CA 0.854 62.774 62.100 -0.299 0.000 1.140 66 T CB -0.038 68.487 68.868 -0.571 0.000 0.877 66 T HN 0.267 nan 8.240 nan 0.000 0.457 67 R N 0.688 121.115 120.500 -0.122 0.000 2.096 67 R HA 0.071 4.411 4.340 0.000 0.000 0.235 67 R C 2.860 179.164 176.300 0.006 0.000 1.127 67 R CA 1.296 57.367 56.100 -0.049 0.000 0.968 67 R CB -0.567 29.711 30.300 -0.036 0.000 0.861 67 R HN 0.480 nan 8.270 nan 0.000 0.440 68 A N 1.486 124.312 122.820 0.009 0.000 1.902 68 A HA -0.136 4.184 4.320 0.000 0.000 0.217 68 A C 2.140 179.803 177.584 0.131 0.000 1.181 68 A CA 1.209 53.307 52.037 0.102 0.000 0.623 68 A CB -0.458 18.545 19.000 0.005 0.000 0.818 68 A HN 0.165 nan 8.150 nan 0.000 0.443 69 I N -0.599 120.014 120.570 0.072 0.000 2.315 69 I HA -0.224 3.946 4.170 0.000 0.000 0.248 69 I C 2.339 178.553 176.117 0.162 0.000 1.117 69 I CA 1.520 62.913 61.300 0.155 0.000 1.404 69 I CB -0.806 37.278 38.000 0.139 0.000 1.071 69 I HN 0.457 nan 8.210 nan 0.000 0.419 70 E N 1.105 121.353 120.200 0.081 0.000 2.106 70 E HA -0.139 4.211 4.350 0.000 0.000 0.192 70 E C 2.290 178.936 176.600 0.075 0.000 0.984 70 E CA 1.568 58.006 56.400 0.062 0.000 0.806 70 E CB 0.013 29.722 29.700 0.015 0.000 0.750 70 E HN 0.463 nan 8.360 nan 0.000 0.458 71 S N 0.639 116.393 115.700 0.090 0.000 2.370 71 S HA -0.201 4.270 4.470 0.000 0.000 0.226 71 S C 1.587 176.228 174.600 0.069 0.000 1.033 71 S CA 1.048 59.295 58.200 0.079 0.000 1.011 71 S CB -0.464 62.809 63.200 0.121 0.000 0.852 71 S HN 0.288 nan 8.310 nan 0.000 0.457 72 Y N 2.239 122.480 120.300 -0.097 0.000 2.553 72 Y HA 0.293 4.843 4.550 0.000 0.000 0.303 72 Y C 1.905 177.791 175.900 -0.024 0.000 1.194 72 Y CA -0.255 57.727 58.100 -0.197 0.000 1.305 72 Y CB -0.538 37.578 38.460 -0.573 0.000 1.045 72 Y HN 0.445 nan 8.280 nan 0.000 0.514 73 G N -1.157 107.703 108.800 0.101 0.000 2.217 73 G HA2 -0.260 3.700 3.960 0.000 0.000 0.246 73 G HA3 -0.260 3.700 3.960 0.000 0.000 0.246 73 G C 0.974 175.956 174.900 0.136 0.000 0.990 73 G CA -0.022 45.130 45.100 0.088 0.000 0.627 73 G HN 0.759 nan 8.290 nan 0.000 0.522 74 G N -0.370 108.578 108.800 0.247 0.000 2.683 74 G HA2 0.525 4.485 3.960 0.000 0.000 0.260 74 G HA3 0.525 4.485 3.960 0.000 0.000 0.260 74 G C 0.097 175.030 174.900 0.055 0.000 1.238 74 G CA 1.002 46.213 45.100 0.185 0.000 0.934 74 G HN 1.418 nan 8.290 nan 0.000 0.534 75 S N -1.116 114.568 115.700 -0.027 0.000 2.677 75 S HA 0.407 4.877 4.470 0.000 0.000 0.283 75 S C -0.694 173.780 174.600 -0.210 0.000 1.159 75 S CA -0.704 57.418 58.200 -0.130 0.000 1.001 75 S CB 0.761 63.839 63.200 -0.204 0.000 1.032 75 S HN 0.408 nan 8.310 nan 0.000 0.487 76 I N 6.749 127.231 120.570 -0.147 0.000 2.347 76 I HA 0.260 4.430 4.170 0.000 0.000 0.294 76 I C 1.574 177.622 176.117 -0.115 0.000 1.090 76 I CA -0.082 61.163 61.300 -0.092 0.000 1.314 76 I CB 0.399 38.383 38.000 -0.027 0.000 1.423 76 I HN 0.766 nan 8.210 nan 0.000 0.503 77 H N 3.373 122.456 119.070 0.022 0.000 2.333 77 H HA 0.076 4.633 4.556 0.000 0.000 0.302 77 H C 0.756 176.103 175.328 0.031 0.000 1.075 77 H CA 1.194 57.254 56.048 0.020 0.000 1.348 77 H CB 0.387 30.154 29.762 0.008 0.000 1.393 77 H HN 0.631 nan 8.280 nan 0.000 0.509 78 S N -0.736 115.059 115.700 0.159 0.000 2.565 78 S HA 0.356 4.826 4.470 0.000 0.000 0.269 78 S C -0.926 173.736 174.600 0.102 0.000 1.153 78 S CA -1.042 57.225 58.200 0.111 0.000 0.835 78 S CB 2.277 65.528 63.200 0.086 0.000 1.122 78 S HN -0.101 nan 8.310 nan 0.000 0.462 79 V N 2.881 122.852 119.914 0.094 0.000 2.353 79 V HA 0.269 4.390 4.120 0.000 0.000 0.264 79 V C 0.006 176.121 176.094 0.035 0.000 1.049 79 V CA -0.189 62.158 62.300 0.079 0.000 0.896 79 V CB 0.654 32.510 31.823 0.054 0.000 1.025 79 V HN 0.949 nan 8.190 nan 0.000 0.475 80 D N 3.140 123.560 120.400 0.033 0.000 2.271 80 D HA 0.083 4.723 4.640 0.000 0.000 0.206 80 D C 0.760 177.061 176.300 0.002 0.000 0.967 80 D CA 0.751 54.762 54.000 0.017 0.000 0.867 80 D CB 0.909 41.720 40.800 0.019 0.000 0.960 80 D HN 0.657 nan 8.370 nan 0.000 0.509 81 E N -0.126 120.072 120.200 -0.003 0.000 2.380 81 E HA 0.368 4.718 4.350 0.000 0.000 0.281 81 E C -1.875 174.708 176.600 -0.028 0.000 0.999 81 E CA -0.426 55.964 56.400 -0.016 0.000 0.800 81 E CB 2.434 32.128 29.700 -0.009 0.000 1.228 81 E HN -0.285 nan 8.360 nan 0.000 0.436 82 V N 2.388 122.276 119.914 -0.044 0.000 2.925 82 V HA 0.580 4.700 4.120 0.000 0.000 0.311 82 V C -0.860 175.207 176.094 -0.046 0.000 1.104 82 V CA -0.725 61.538 62.300 -0.061 0.000 0.954 82 V CB 2.162 33.919 31.823 -0.110 0.000 1.022 82 V HN 0.496 nan 8.190 nan 0.000 0.427 83 V N 2.237 122.127 119.914 -0.040 0.000 2.686 83 V HA 0.942 5.062 4.120 0.000 0.000 0.306 83 V C -0.195 175.881 176.094 -0.031 0.000 1.065 83 V CA -0.406 61.876 62.300 -0.030 0.000 0.894 83 V CB 1.680 33.491 31.823 -0.019 0.000 1.004 83 V HN 1.121 nan 8.190 nan 0.000 0.424 84 A N 2.804 125.607 122.820 -0.029 0.000 2.515 84 A HA 1.060 5.380 4.320 0.000 0.000 0.298 84 A C 0.121 177.693 177.584 -0.020 0.000 1.059 84 A CA 0.067 52.088 52.037 -0.027 0.000 0.698 84 A CB 1.937 20.915 19.000 -0.036 0.000 1.289 84 A HN 2.278 nan 8.150 nan 0.000 0.404 85 G N 0.620 109.411 108.800 -0.016 0.000 2.337 85 G HA2 -0.032 3.928 3.960 0.000 0.000 0.197 85 G HA3 -0.032 3.928 3.960 0.000 0.000 0.197 85 G C 0.195 175.088 174.900 -0.010 0.000 1.238 85 G CA -0.032 45.060 45.100 -0.013 0.000 1.119 85 G HN 0.802 nan 8.290 nan 0.000 0.514 86 R N -0.392 120.103 120.500 -0.009 0.000 2.276 86 R HA 0.356 4.696 4.340 0.000 0.000 0.196 86 R C 1.044 177.340 176.300 -0.007 0.000 0.961 86 R CA 1.235 57.331 56.100 -0.007 0.000 1.024 86 R CB 0.355 30.651 30.300 -0.006 0.000 0.940 86 R HN 0.575 nan 8.270 nan 0.000 0.480 90 E N 2.288 122.483 120.200 -0.008 0.000 2.314 90 E HA 0.310 4.660 4.350 0.000 0.000 0.262 90 E C -0.005 176.590 176.600 -0.008 0.000 1.093 90 E CA -0.625 55.771 56.400 -0.007 0.000 0.908 90 E CB 1.626 31.323 29.700 -0.006 0.000 1.091 90 E HN 0.804 nan 8.360 nan 0.000 0.425 91 E N 1.573 121.768 120.200 -0.008 0.000 2.299 91 E HA 0.101 4.451 4.350 0.000 0.000 0.272 91 E C -0.315 176.281 176.600 -0.007 0.000 1.043 91 E CA -0.361 56.035 56.400 -0.008 0.000 0.895 91 E CB 0.730 30.425 29.700 -0.008 0.000 1.011 91 E HN 0.310 nan 8.360 nan 0.000 0.432 92 V N 2.788 122.698 119.914 -0.007 0.000 2.488 92 V HA 0.326 4.446 4.120 0.000 0.000 0.277 92 V C 0.209 176.300 176.094 -0.005 0.000 1.046 92 V CA -0.286 62.011 62.300 -0.006 0.000 0.986 92 V CB 0.880 32.700 31.823 -0.006 0.000 0.989 92 V HN 0.693 nan 8.190 nan 0.000 0.475 93 T N 2.548 117.099 114.554 -0.005 0.000 2.882 93 T HA 0.713 5.063 4.350 0.000 0.000 0.287 93 T C 0.012 174.709 174.700 -0.004 0.000 0.992 93 T CA 0.213 62.310 62.100 -0.004 0.000 1.076 93 T CB 1.427 70.293 68.868 -0.004 0.000 0.961 93 T HN 1.490 nan 8.240 nan 0.000 0.490 94 T N 1.283 115.834 114.554 -0.004 0.000 2.787 94 T HA 0.714 5.064 4.350 0.000 0.000 0.297 94 T C -2.427 172.270 174.700 -0.004 0.000 1.221 94 T CA -1.029 61.069 62.100 -0.004 0.000 1.006 94 T CB 0.228 69.094 68.868 -0.004 0.000 1.328 94 T HN 0.751 nan 8.240 nan 0.000 0.509 95 P HA 0.000 nan 4.420 nan 0.000 0.216 95 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 95 P CB 0.000 31.698 31.700 -0.003 0.000 0.726