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 2xrs_1_M DATA FIRST_RESID 1 DATA SEQUENCE APQTITELcS EYRNTQIYTI NDKILSYTES MAGKREMVII TFKSGETFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MKN 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.592 177.584 0.013 0.000 1.274 1 A CA 0.000 52.046 52.037 0.015 0.000 0.836 1 A CB 0.000 19.012 19.000 0.019 0.000 0.831 2 P HA 0.354 nan 4.420 nan 0.000 0.269 2 P C 0.041 177.347 177.300 0.010 0.000 1.215 2 P CA -0.044 63.065 63.100 0.015 0.000 0.780 2 P CB 0.480 32.196 31.700 0.027 0.000 0.898 3 Q N -0.561 119.242 119.800 0.005 0.000 2.317 3 Q HA 0.119 4.459 4.340 -0.000 0.000 0.220 3 Q C 0.306 176.305 176.000 -0.002 0.000 0.873 3 Q CA 0.431 56.234 55.803 0.002 0.000 0.936 3 Q CB 0.645 29.383 28.738 -0.000 0.000 1.105 3 Q HN 0.738 nan 8.270 nan 0.000 0.520 4 T N -3.675 110.878 114.554 -0.003 0.000 2.864 4 T HA 0.370 4.720 4.350 -0.000 0.000 0.299 4 T C 0.620 175.313 174.700 -0.010 0.000 1.166 4 T CA -0.791 61.304 62.100 -0.009 0.000 1.007 4 T CB 1.165 70.025 68.868 -0.012 0.000 1.219 4 T HN 0.040 nan 8.240 nan 0.000 0.506 5 I N 0.800 121.357 120.570 -0.021 0.000 2.264 5 I HA -0.163 4.007 4.170 -0.000 0.000 0.248 5 I C 2.200 178.298 176.117 -0.032 0.000 1.111 5 I CA 1.801 63.081 61.300 -0.033 0.000 1.382 5 I CB -0.213 37.758 38.000 -0.049 0.000 1.060 5 I HN 0.881 nan 8.210 nan 0.000 0.418 6 T N 0.319 114.855 114.554 -0.029 0.000 2.777 6 T HA -0.189 4.161 4.350 -0.000 0.000 0.266 6 T C 1.659 176.352 174.700 -0.012 0.000 1.040 6 T CA 1.602 63.686 62.100 -0.027 0.000 1.141 6 T CB -0.252 68.599 68.868 -0.029 0.000 0.868 6 T HN 0.461 nan 8.240 nan 0.000 0.444 7 E N 0.612 120.809 120.200 -0.006 0.000 2.085 7 E HA -0.089 4.260 4.350 -0.000 0.000 0.194 7 E C 2.177 178.790 176.600 0.021 0.000 0.994 7 E CA 0.823 57.224 56.400 0.002 0.000 0.801 7 E CB -0.256 29.444 29.700 0.001 0.000 0.743 7 E HN 0.350 nan 8.360 nan 0.000 0.453 8 L N 0.327 121.570 121.223 0.033 0.000 2.027 8 L HA -0.190 4.150 4.340 -0.000 0.000 0.206 8 L C 2.542 179.500 176.870 0.147 0.000 1.074 8 L CA 1.190 56.082 54.840 0.087 0.000 0.745 8 L CB -0.246 41.851 42.059 0.062 0.000 0.898 8 L HN 0.280 nan 8.230 nan 0.000 0.433 9 c N -0.608 118.025 118.600 0.056 0.000 2.425 9 c HA -0.150 4.420 4.570 -0.000 0.000 0.277 9 c C 3.000 177.147 174.090 0.095 0.000 1.280 9 c CA 1.447 57.797 56.329 0.035 0.000 1.744 9 c CB -0.819 41.660 42.510 -0.053 0.000 1.989 9 c HN 0.639 nan 8.230 nan 0.000 0.491 10 S N 0.184 115.914 115.700 0.051 0.000 2.500 10 S HA -0.123 4.346 4.470 -0.000 0.000 0.239 10 S C 1.450 176.057 174.600 0.012 0.000 0.989 10 S CA 0.949 59.167 58.200 0.029 0.000 0.951 10 S CB -0.427 62.776 63.200 0.004 0.000 0.759 10 S HN 0.723 nan 8.310 nan 0.000 0.523 11 E N -0.547 119.654 120.200 0.001 0.000 2.435 11 E HA 0.023 4.373 4.350 -0.000 0.000 0.195 11 E C -0.657 175.717 176.600 -0.376 0.000 1.029 11 E CA 0.453 56.728 56.400 -0.207 0.000 0.865 11 E CB 0.206 29.709 29.700 -0.329 0.000 0.833 11 E HN 0.529 nan 8.360 nan 0.000 0.510 12 Y N 0.279 120.601 120.300 0.036 0.000 2.468 12 Y HA 0.327 4.876 4.550 -0.000 0.000 0.342 12 Y C 0.569 176.527 175.900 0.097 0.000 1.021 12 Y CA -1.174 56.982 58.100 0.093 0.000 1.079 12 Y CB 1.042 39.575 38.460 0.121 0.000 1.226 12 Y HN -0.273 nan 8.280 nan 0.000 0.460 13 R N 1.078 121.743 120.500 0.276 0.000 2.582 13 R HA 0.138 4.477 4.340 -0.000 0.000 0.271 13 R C -0.174 176.301 176.300 0.292 0.000 1.078 13 R CA -0.255 55.973 56.100 0.213 0.000 1.127 13 R CB 0.069 30.460 30.300 0.152 0.000 1.038 13 R HN 0.913 nan 8.270 nan 0.000 0.500 14 N N -1.154 117.674 118.700 0.214 0.000 2.747 14 N HA -0.191 4.549 4.740 -0.000 0.000 0.249 14 N C -0.856 174.814 175.510 0.266 0.000 1.107 14 N CA 1.298 54.492 53.050 0.241 0.000 0.707 14 N CB -0.994 37.660 38.487 0.278 0.000 1.054 14 N HN 0.815 nan 8.380 nan 0.000 0.555 15 T N -2.455 112.185 114.554 0.144 0.000 2.930 15 T HA 0.687 5.037 4.350 -0.000 0.000 0.290 15 T C -0.560 174.148 174.700 0.013 0.000 1.052 15 T CA -0.857 61.250 62.100 0.011 0.000 1.017 15 T CB 2.854 71.644 68.868 -0.129 0.000 1.137 15 T HN 0.303 nan 8.240 nan 0.000 0.511 16 Q N 0.659 120.452 119.800 -0.012 0.000 2.522 16 Q HA 0.540 4.879 4.340 -0.000 0.000 0.285 16 Q C -1.719 174.245 176.000 -0.059 0.000 0.982 16 Q CA -1.215 54.563 55.803 -0.042 0.000 0.805 16 Q CB 1.539 30.240 28.738 -0.062 0.000 1.457 16 Q HN 0.578 nan 8.270 nan 0.000 0.394 17 I N 2.292 122.796 120.570 -0.109 0.000 2.342 17 I HA 0.290 4.460 4.170 -0.000 0.000 0.291 17 I C -0.868 175.144 176.117 -0.176 0.000 1.010 17 I CA -0.506 60.735 61.300 -0.099 0.000 1.308 17 I CB 0.326 38.272 38.000 -0.091 0.000 1.400 17 I HN 0.643 nan 8.210 nan 0.000 0.488 18 Y N 3.867 124.109 120.300 -0.096 0.000 2.328 18 Y HA 0.224 4.774 4.550 -0.000 0.000 0.337 18 Y C 0.811 176.637 175.900 -0.123 0.000 1.008 18 Y CA -0.328 57.728 58.100 -0.074 0.000 1.129 18 Y CB 1.466 39.897 38.460 -0.047 0.000 1.185 18 Y HN 0.414 nan 8.280 nan 0.000 0.476 19 T N 5.626 120.187 114.554 0.011 0.000 2.723 19 T HA 0.206 4.556 4.350 -0.000 0.000 0.297 19 T C 1.155 175.826 174.700 -0.049 0.000 0.925 19 T CA -0.241 61.839 62.100 -0.033 0.000 1.030 19 T CB 0.390 69.234 68.868 -0.039 0.000 0.905 19 T HN 0.476 nan 8.240 nan 0.000 0.502 20 I N 2.497 122.988 120.570 -0.132 0.000 2.512 20 I HA 0.082 4.251 4.170 -0.000 0.000 0.247 20 I C 1.458 177.476 176.117 -0.165 0.000 1.094 20 I CA 0.498 61.642 61.300 -0.262 0.000 1.427 20 I CB -1.215 36.463 38.000 -0.537 0.000 1.149 20 I HN 0.661 nan 8.210 nan 0.000 0.438 21 N N 2.421 121.056 118.700 -0.108 0.000 2.714 21 N HA -0.232 4.508 4.740 -0.000 0.000 0.252 21 N C -0.738 174.756 175.510 -0.027 0.000 1.014 21 N CA 0.858 53.877 53.050 -0.051 0.000 0.735 21 N CB -0.801 37.666 38.487 -0.034 0.000 0.924 21 N HN 0.548 nan 8.380 nan 0.000 0.540 22 D N -1.132 119.258 120.400 -0.017 0.000 2.648 22 D HA 0.291 4.930 4.640 -0.000 0.000 0.244 22 D C -0.932 175.474 176.300 0.176 0.000 1.244 22 D CA -0.580 53.462 54.000 0.069 0.000 0.772 22 D CB 0.835 41.689 40.800 0.089 0.000 1.379 22 D HN 0.362 nan 8.370 nan 0.000 0.428 23 K N 1.034 121.549 120.400 0.193 0.000 2.138 23 K HA 0.495 4.815 4.320 -0.000 0.000 0.251 23 K C 0.177 176.990 176.600 0.355 0.000 1.015 23 K CA -0.624 55.794 56.287 0.218 0.000 0.917 23 K CB 0.799 33.354 32.500 0.092 0.000 1.021 23 K HN 0.368 nan 8.250 nan 0.000 0.485 24 I N 2.650 123.375 120.570 0.257 0.000 2.618 24 I HA -0.118 4.052 4.170 -0.000 0.000 0.284 24 I C 1.244 177.437 176.117 0.126 0.000 1.146 24 I CA -0.270 61.057 61.300 0.044 0.000 1.425 24 I CB 0.579 38.647 38.000 0.114 0.000 1.383 24 I HN 0.664 nan 8.210 nan 0.000 0.562 25 L N 6.234 127.455 121.223 -0.003 0.000 2.068 25 L HA 0.052 4.391 4.340 -0.000 0.000 0.204 25 L C 0.967 177.919 176.870 0.138 0.000 1.076 25 L CA 1.371 56.264 54.840 0.089 0.000 0.753 25 L CB -0.032 42.056 42.059 0.047 0.000 0.910 25 L HN 0.760 nan 8.230 nan 0.000 0.439 26 S N -2.022 113.664 115.700 -0.024 0.000 2.549 26 S HA 0.465 4.934 4.470 -0.000 0.000 0.280 26 S C -1.220 173.225 174.600 -0.258 0.000 1.109 26 S CA -0.606 57.522 58.200 -0.120 0.000 0.905 26 S CB 1.349 64.488 63.200 -0.102 0.000 1.081 26 S HN 0.193 nan 8.310 nan 0.000 0.477 27 Y N 1.429 121.366 120.300 -0.604 0.000 2.350 27 Y HA 0.652 5.202 4.550 -0.000 0.000 0.338 27 Y C -0.954 174.744 175.900 -0.337 0.000 0.961 27 Y CA -0.158 57.623 58.100 -0.531 0.000 1.100 27 Y CB 2.063 40.006 38.460 -0.860 0.000 1.179 27 Y HN 0.859 nan 8.280 nan 0.000 0.454 28 T N 6.446 120.553 114.554 -0.746 0.000 2.861 28 T HA 0.332 4.682 4.350 -0.000 0.000 0.287 28 T C -1.518 172.768 174.700 -0.690 0.000 1.003 28 T CA -0.822 60.951 62.100 -0.545 0.000 0.977 28 T CB 1.503 70.190 68.868 -0.301 0.000 0.996 28 T HN 0.690 nan 8.240 nan 0.000 0.448 29 E N 1.665 121.591 120.200 -0.456 0.000 2.256 29 E HA 0.555 4.905 4.350 -0.000 0.000 0.268 29 E C -1.387 175.128 176.600 -0.141 0.000 0.877 29 E CA -0.581 55.635 56.400 -0.306 0.000 0.757 29 E CB 1.628 31.226 29.700 -0.169 0.000 1.183 29 E HN 0.540 nan 8.360 nan 0.000 0.418 30 S N 4.090 119.727 115.700 -0.105 0.000 2.500 30 S HA 0.403 4.873 4.470 -0.000 0.000 0.301 30 S C 0.181 174.757 174.600 -0.039 0.000 1.092 30 S CA -0.666 57.495 58.200 -0.065 0.000 1.030 30 S CB 0.931 64.092 63.200 -0.066 0.000 1.031 30 S HN 0.660 nan 8.310 nan 0.000 0.483 31 M N 3.424 123.009 119.600 -0.026 0.000 2.405 31 M HA 0.587 5.066 4.480 -0.000 0.000 0.292 31 M C 0.365 176.656 176.300 -0.015 0.000 1.111 31 M CA -0.599 54.691 55.300 -0.016 0.000 0.979 31 M CB 0.293 32.889 32.600 -0.008 0.000 1.426 31 M HN 0.479 nan 8.290 nan 0.000 0.509 32 A N 1.611 124.419 122.820 -0.020 0.000 2.425 32 A HA 0.603 4.923 4.320 -0.000 0.000 0.249 32 A C 0.844 178.419 177.584 -0.015 0.000 1.084 32 A CA -0.016 52.010 52.037 -0.017 0.000 0.781 32 A CB -0.173 18.815 19.000 -0.021 0.000 1.019 32 A HN 0.614 nan 8.150 nan 0.000 0.490 33 G N 1.323 110.116 108.800 -0.011 0.000 2.225 33 G HA2 0.365 4.325 3.960 -0.000 0.000 0.245 33 G HA3 0.365 4.325 3.960 -0.000 0.000 0.245 33 G C 0.567 175.461 174.900 -0.010 0.000 1.249 33 G CA 0.268 45.362 45.100 -0.009 0.000 0.919 33 G HN 0.935 nan 8.290 nan 0.000 0.486 34 K N 0.635 121.031 120.400 -0.008 0.000 3.553 34 K HA -0.140 4.180 4.320 -0.000 0.000 0.303 34 K C 0.763 177.357 176.600 -0.009 0.000 1.327 34 K CA 1.146 57.428 56.287 -0.007 0.000 0.983 34 K CB -0.892 31.603 32.500 -0.007 0.000 1.275 34 K HN 0.602 nan 8.250 nan 0.000 0.453 35 R N 1.194 121.686 120.500 -0.013 0.000 2.776 35 R HA 0.145 4.485 4.340 -0.000 0.000 0.391 35 R C -0.720 175.566 176.300 -0.023 0.000 1.116 35 R CA -0.243 55.846 56.100 -0.019 0.000 1.056 35 R CB 0.449 30.734 30.300 -0.024 0.000 1.369 35 R HN 0.137 nan 8.270 nan 0.000 0.590 36 E N 2.441 122.631 120.200 -0.017 0.000 1.865 36 E HA 0.182 4.532 4.350 -0.000 0.000 0.269 36 E C 0.568 177.155 176.600 -0.023 0.000 1.177 36 E CA 0.151 56.539 56.400 -0.020 0.000 0.932 36 E CB 0.299 29.991 29.700 -0.013 0.000 1.066 36 E HN 0.298 nan 8.360 nan 0.000 0.405 37 M N -1.226 118.351 119.600 -0.038 0.000 2.721 37 M HA 0.656 5.136 4.480 -0.000 0.000 0.271 37 M C -1.423 174.825 176.300 -0.088 0.000 1.259 37 M CA -1.217 54.056 55.300 -0.044 0.000 0.835 37 M CB 1.569 34.150 32.600 -0.033 0.000 1.689 37 M HN -0.044 nan 8.290 nan 0.000 0.470 38 V N 1.758 121.616 119.914 -0.093 0.000 2.680 38 V HA 0.666 4.786 4.120 -0.000 0.000 0.309 38 V C -0.798 175.204 176.094 -0.154 0.000 1.052 38 V CA -0.532 61.656 62.300 -0.188 0.000 0.908 38 V CB 2.161 33.893 31.823 -0.152 0.000 1.001 38 V HN 0.738 nan 8.190 nan 0.000 0.431 39 I N 5.411 125.838 120.570 -0.237 0.000 2.498 39 I HA 0.593 4.763 4.170 -0.000 0.000 0.290 39 I C -0.543 175.453 176.117 -0.202 0.000 1.032 39 I CA -0.555 60.650 61.300 -0.158 0.000 1.073 39 I CB 1.941 39.852 38.000 -0.149 0.000 1.251 39 I HN 0.590 nan 8.210 nan 0.000 0.426 40 I N 2.212 122.715 120.570 -0.112 0.000 2.740 40 I HA 0.847 5.017 4.170 -0.000 0.000 0.303 40 I C -0.318 175.674 176.117 -0.208 0.000 1.044 40 I CA -0.347 60.852 61.300 -0.168 0.000 1.064 40 I CB 2.347 40.269 38.000 -0.130 0.000 1.249 40 I HN 0.596 nan 8.210 nan 0.000 0.433 41 T N 0.586 114.942 114.554 -0.331 0.000 2.901 41 T HA 0.728 5.078 4.350 -0.000 0.000 0.293 41 T C -0.975 173.427 174.700 -0.498 0.000 1.084 41 T CA -0.554 61.374 62.100 -0.288 0.000 1.008 41 T CB 1.754 70.536 68.868 -0.144 0.000 1.170 41 T HN 0.470 nan 8.240 nan 0.000 0.509 42 F N 0.514 120.499 119.950 0.059 0.000 2.579 42 F HA 0.510 5.037 4.527 -0.000 0.000 0.324 42 F C 1.617 177.446 175.800 0.048 0.000 1.058 42 F CA -1.426 56.622 58.000 0.079 0.000 0.944 42 F CB 2.261 41.329 39.000 0.112 0.000 1.245 42 F HN 0.815 nan 8.300 nan 0.000 0.477 43 K N -1.110 119.438 120.400 0.248 0.000 2.360 43 K HA -0.108 4.212 4.320 -0.000 0.000 0.201 43 K C 1.491 178.166 176.600 0.125 0.000 1.046 43 K CA 1.600 57.973 56.287 0.143 0.000 0.945 43 K CB -0.364 32.206 32.500 0.117 0.000 0.750 43 K HN 0.597 nan 8.250 nan 0.000 0.464 44 S N 0.155 115.951 115.700 0.161 0.000 2.442 44 S HA -0.012 4.457 4.470 -0.000 0.000 0.236 44 S C 1.712 176.363 174.600 0.086 0.000 1.007 44 S CA 0.798 59.067 58.200 0.114 0.000 0.965 44 S CB -0.555 62.716 63.200 0.119 0.000 0.773 44 S HN 0.708 nan 8.310 nan 0.000 0.504 45 G N 0.153 109.006 108.800 0.087 0.000 2.195 45 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.224 45 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.224 45 G C -0.236 174.654 174.900 -0.016 0.000 0.990 45 G CA -0.006 45.113 45.100 0.031 0.000 0.639 45 G HN 0.590 nan 8.290 nan 0.000 0.514 46 E N 0.979 121.183 120.200 0.008 0.000 2.354 46 E HA 0.558 4.907 4.350 -0.000 0.000 0.269 46 E C -0.150 176.278 176.600 -0.287 0.000 1.036 46 E CA 0.453 56.737 56.400 -0.194 0.000 0.876 46 E CB 0.896 30.493 29.700 -0.172 0.000 1.009 46 E HN 0.148 nan 8.360 nan 0.000 0.416 47 T N 2.782 116.957 114.554 -0.633 0.000 2.861 47 T HA 0.572 4.922 4.350 -0.000 0.000 0.287 47 T C -1.150 173.054 174.700 -0.827 0.000 1.003 47 T CA -0.626 61.176 62.100 -0.497 0.000 0.977 47 T CB 0.448 69.150 68.868 -0.276 0.000 0.996 47 T HN 0.208 nan 8.240 nan 0.000 0.448 48 F N 1.472 121.406 119.950 -0.026 0.000 2.599 48 F HA 0.569 5.096 4.527 -0.001 0.000 0.311 48 F C 0.011 175.800 175.800 -0.018 0.000 1.076 48 F CA -1.101 56.893 58.000 -0.010 0.000 0.937 48 F CB 2.091 41.111 39.000 0.033 0.000 1.282 48 F HN 0.498 nan 8.300 nan 0.000 0.460 49 Q N 0.205 120.129 119.800 0.207 0.000 2.399 49 Q HA 0.831 5.170 4.340 -0.000 0.000 0.276 49 Q C -1.886 174.194 176.000 0.133 0.000 1.098 49 Q CA -1.161 54.709 55.803 0.111 0.000 0.827 49 Q CB 2.489 31.267 28.738 0.068 0.000 1.386 49 Q HN 0.420 nan 8.270 nan 0.000 0.443 50 V N 2.039 122.002 119.914 0.082 0.000 2.383 50 V HA 0.178 4.297 4.120 -0.000 0.000 0.275 50 V C -0.001 176.136 176.094 0.072 0.000 1.036 50 V CA -0.493 61.860 62.300 0.089 0.000 0.889 50 V CB 0.857 32.713 31.823 0.055 0.000 0.985 50 V HN 0.773 nan 8.190 nan 0.000 0.459 51 E N 2.600 122.868 120.200 0.114 0.000 2.404 51 E HA 0.192 4.541 4.350 -0.000 0.000 0.261 51 E C -0.376 176.268 176.600 0.074 0.000 1.074 51 E CA -0.432 56.032 56.400 0.107 0.000 0.917 51 E CB 1.101 30.901 29.700 0.166 0.000 0.965 51 E HN 0.490 nan 8.360 nan 0.000 0.433 52 V N 4.381 124.331 119.914 0.059 0.000 2.694 52 V HA -0.009 4.111 4.120 -0.000 0.000 0.306 52 V C -1.994 174.153 176.094 0.089 0.000 1.054 52 V CA -1.027 61.297 62.300 0.040 0.000 1.161 52 V CB 0.033 31.872 31.823 0.026 0.000 0.916 52 V HN 0.615 nan 8.190 nan 0.000 0.490 53 P HA 0.338 nan 4.420 nan 0.000 0.265 53 P C 0.257 177.658 177.300 0.169 0.000 1.193 53 P CA 0.606 63.731 63.100 0.041 0.000 0.765 53 P CB 0.646 32.318 31.700 -0.047 0.000 0.823 54 G N 0.306 109.315 108.800 0.349 0.000 2.706 54 G HA2 0.344 4.304 3.960 -0.000 0.000 0.307 54 G HA3 0.344 4.304 3.960 -0.000 0.000 0.307 54 G C 0.592 175.523 174.900 0.053 0.000 1.307 54 G CA -0.159 45.011 45.100 0.116 0.000 0.790 54 G HN 0.317 nan 8.290 nan 0.000 0.503 55 S N -0.321 115.362 115.700 -0.028 0.000 2.515 55 S HA -0.113 4.356 4.470 -0.000 0.000 0.231 55 S C 1.813 176.347 174.600 -0.111 0.000 0.987 55 S CA 1.524 59.697 58.200 -0.046 0.000 0.936 55 S CB -0.048 63.128 63.200 -0.039 0.000 0.766 55 S HN 0.701 nan 8.310 nan 0.000 0.528 56 Q N 1.186 120.842 119.800 -0.239 0.000 2.488 56 Q HA -0.001 4.339 4.340 -0.000 0.000 0.211 56 Q C -0.539 175.201 176.000 -0.433 0.000 0.967 56 Q CA 0.801 56.380 55.803 -0.374 0.000 0.926 56 Q CB -0.688 27.738 28.738 -0.519 0.000 0.992 56 Q HN 0.770 nan 8.270 nan 0.000 0.506 57 H N 1.016 120.036 119.070 -0.084 0.000 2.469 57 H HA 0.495 5.050 4.556 -0.001 0.000 0.342 57 H C 0.122 175.437 175.328 -0.023 0.000 1.115 57 H CA -0.928 55.086 56.048 -0.057 0.000 1.204 57 H CB 1.539 31.273 29.762 -0.045 0.000 1.492 57 H HN 0.218 nan 8.280 nan 0.000 0.499 58 I N -1.056 119.586 120.570 0.121 0.000 2.834 58 I HA 0.244 4.413 4.170 -0.000 0.000 0.305 58 I C 0.380 176.541 176.117 0.073 0.000 1.008 58 I CA -0.742 60.604 61.300 0.077 0.000 1.273 58 I CB 1.090 39.130 38.000 0.068 0.000 1.432 58 I HN 0.457 nan 8.210 nan 0.000 0.557 59 D N 1.704 122.133 120.400 0.050 0.000 2.133 59 D HA -0.193 4.446 4.640 -0.000 0.000 0.195 59 D C 2.323 178.643 176.300 0.034 0.000 0.997 59 D CA 2.185 56.206 54.000 0.037 0.000 0.840 59 D CB -0.211 40.606 40.800 0.028 0.000 0.947 59 D HN 0.796 nan 8.370 nan 0.000 0.452 60 S N 0.046 115.772 115.700 0.043 0.000 2.442 60 S HA -0.183 4.287 4.470 -0.000 0.000 0.236 60 S C 1.739 176.365 174.600 0.043 0.000 1.007 60 S CA 0.790 59.015 58.200 0.042 0.000 0.965 60 S CB -0.354 62.877 63.200 0.051 0.000 0.773 60 S HN 0.337 nan 8.310 nan 0.000 0.504 61 Q N 0.380 120.211 119.800 0.051 0.000 2.389 61 Q HA 0.108 4.448 4.340 -0.000 0.000 0.204 61 Q C 1.705 177.691 176.000 -0.024 0.000 0.944 61 Q CA 0.366 56.191 55.803 0.037 0.000 0.908 61 Q CB 0.031 28.819 28.738 0.083 0.000 1.002 61 Q HN 0.366 nan 8.270 nan 0.000 0.493 62 K N 1.389 121.776 120.400 -0.021 0.000 2.009 62 K HA -0.144 4.176 4.320 -0.000 0.000 0.210 62 K C 1.755 178.334 176.600 -0.035 0.000 1.049 62 K CA 1.379 57.639 56.287 -0.045 0.000 0.929 62 K CB -0.220 32.268 32.500 -0.020 0.000 0.714 62 K HN 0.165 nan 8.250 nan 0.000 0.440 63 K N 0.445 120.838 120.400 -0.012 0.000 2.148 63 K HA -0.013 4.306 4.320 -0.000 0.000 0.204 63 K C 2.179 178.776 176.600 -0.005 0.000 1.050 63 K CA 1.031 57.315 56.287 -0.006 0.000 0.942 63 K CB -0.112 32.390 32.500 0.004 0.000 0.724 63 K HN 0.139 nan 8.250 nan 0.000 0.446 64 A N 1.442 124.260 122.820 -0.002 0.000 1.930 64 A HA -0.128 4.191 4.320 -0.000 0.000 0.217 64 A C 2.076 179.657 177.584 -0.005 0.000 1.175 64 A CA 1.136 53.177 52.037 0.006 0.000 0.627 64 A CB -0.504 18.510 19.000 0.023 0.000 0.815 64 A HN 0.152 nan 8.150 nan 0.000 0.443 65 I N -0.176 120.371 120.570 -0.038 0.000 2.163 65 I HA -0.253 3.917 4.170 -0.000 0.000 0.243 65 I C 2.458 178.559 176.117 -0.026 0.000 1.085 65 I CA 1.428 62.693 61.300 -0.059 0.000 1.347 65 I CB -0.332 37.570 38.000 -0.163 0.000 1.044 65 I HN 0.269 nan 8.210 nan 0.000 0.408 66 E N 0.481 120.667 120.200 -0.023 0.000 2.077 66 E HA -0.246 4.104 4.350 -0.000 0.000 0.193 66 E C 2.145 178.751 176.600 0.010 0.000 0.989 66 E CA 1.038 57.435 56.400 -0.004 0.000 0.800 66 E CB -0.467 29.230 29.700 -0.006 0.000 0.746 66 E HN 0.447 nan 8.360 nan 0.000 0.452 67 R N 0.243 120.749 120.500 0.009 0.000 2.081 67 R HA -0.145 4.195 4.340 -0.000 0.000 0.235 67 R C 2.321 178.635 176.300 0.024 0.000 1.131 67 R CA 1.706 57.816 56.100 0.015 0.000 0.960 67 R CB -0.218 30.090 30.300 0.013 0.000 0.856 67 R HN 0.075 nan 8.270 nan 0.000 0.436 68 M N 1.293 120.908 119.600 0.024 0.000 2.108 68 M HA -0.148 4.332 4.480 -0.000 0.000 0.261 68 M C 1.649 177.982 176.300 0.055 0.000 1.066 68 M CA 1.867 57.188 55.300 0.035 0.000 1.107 68 M CB -0.045 32.576 32.600 0.035 0.000 1.356 68 M HN 0.035 nan 8.290 nan 0.000 0.406 69 K N -0.315 120.119 120.400 0.056 0.000 2.097 69 K HA -0.137 4.183 4.320 -0.000 0.000 0.205 69 K C 1.632 178.294 176.600 0.103 0.000 1.050 69 K CA 1.437 57.778 56.287 0.090 0.000 0.938 69 K CB -0.334 32.208 32.500 0.070 0.000 0.718 69 K HN 0.355 nan 8.250 nan 0.000 0.442 70 D N 0.291 120.728 120.400 0.062 0.000 2.104 70 D HA -0.141 4.499 4.640 -0.000 0.000 0.194 70 D C 1.859 178.181 176.300 0.038 0.000 0.994 70 D CA 1.437 55.463 54.000 0.043 0.000 0.830 70 D CB -0.487 40.328 40.800 0.026 0.000 0.959 70 D HN 0.116 nan 8.370 nan 0.000 0.452 71 T N 0.951 115.530 114.554 0.043 0.000 2.746 71 T HA -0.061 4.289 4.350 -0.000 0.000 0.267 71 T C 2.187 176.922 174.700 0.059 0.000 1.039 71 T CA 0.581 62.705 62.100 0.040 0.000 1.142 71 T CB -0.248 68.641 68.868 0.036 0.000 0.866 71 T HN 0.124 nan 8.240 nan 0.000 0.444 72 L N 0.425 121.706 121.223 0.096 0.000 2.093 72 L HA -0.025 4.315 4.340 -0.000 0.000 0.208 72 L C 2.827 179.768 176.870 0.118 0.000 1.085 72 L CA 1.209 56.136 54.840 0.146 0.000 0.755 72 L CB -0.498 41.681 42.059 0.201 0.000 0.904 72 L HN 0.161 nan 8.230 nan 0.000 0.435 73 R N 0.532 121.048 120.500 0.026 0.000 2.066 73 R HA -0.194 4.146 4.340 -0.000 0.000 0.232 73 R C 2.327 178.542 176.300 -0.143 0.000 1.131 73 R CA 1.635 57.554 56.100 -0.300 0.000 0.955 73 R CB -0.253 29.864 30.300 -0.305 0.000 0.851 73 R HN 0.184 nan 8.270 nan 0.000 0.432 74 I N 0.940 121.476 120.570 -0.056 0.000 2.394 74 I HA -0.179 3.991 4.170 -0.000 0.000 0.251 74 I C 1.645 177.750 176.117 -0.020 0.000 1.136 74 I CA 1.682 62.959 61.300 -0.037 0.000 1.425 74 I CB -0.230 37.756 38.000 -0.023 0.000 1.079 74 I HN 0.176 nan 8.210 nan 0.000 0.425 75 T N -0.331 114.232 114.554 0.015 0.000 2.746 75 T HA -0.241 4.109 4.350 -0.000 0.000 0.267 75 T C 1.724 176.442 174.700 0.030 0.000 1.039 75 T CA 1.955 64.075 62.100 0.034 0.000 1.142 75 T CB -0.580 68.332 68.868 0.074 0.000 0.866 75 T HN 0.491 nan 8.240 nan 0.000 0.444 76 Y N 1.834 122.101 120.300 -0.054 0.000 2.097 76 Y HA -0.088 4.461 4.550 -0.000 0.000 0.282 76 Y C 1.988 177.842 175.900 -0.077 0.000 1.152 76 Y CA 1.216 59.276 58.100 -0.066 0.000 1.136 76 Y CB -0.579 37.811 38.460 -0.116 0.000 0.975 76 Y HN 0.115 nan 8.280 nan 0.000 0.498 77 L N -0.326 120.789 121.223 -0.181 0.000 2.131 77 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 77 L C 2.181 178.925 176.870 -0.209 0.000 1.092 77 L CA 1.846 56.553 54.840 -0.222 0.000 0.759 77 L CB -0.814 41.195 42.059 -0.084 0.000 0.903 77 L HN 0.418 nan 8.230 nan 0.000 0.435 78 T N -4.625 109.840 114.554 -0.147 0.000 3.107 78 T HA 0.085 4.435 4.350 -0.000 0.000 0.249 78 T C 0.612 175.246 174.700 -0.110 0.000 1.096 78 T CA -0.222 61.816 62.100 -0.104 0.000 1.012 78 T CB -0.008 68.825 68.868 -0.059 0.000 0.977 78 T HN 0.358 nan 8.240 nan 0.000 0.527 79 E N 0.876 120.978 120.200 -0.163 0.000 2.476 79 E HA -0.147 4.203 4.350 -0.000 0.000 0.251 79 E C -0.758 175.815 176.600 -0.045 0.000 1.130 79 E CA 0.391 56.716 56.400 -0.126 0.000 0.736 79 E CB -2.290 27.340 29.700 -0.117 0.000 1.298 79 E HN 0.506 nan 8.360 nan 0.000 0.400 80 T N 1.146 115.686 114.554 -0.024 0.000 2.870 80 T HA 0.107 4.457 4.350 -0.000 0.000 0.300 80 T C 0.425 175.150 174.700 0.041 0.000 0.989 80 T CA -0.191 61.913 62.100 0.007 0.000 1.139 80 T CB 1.002 69.875 68.868 0.009 0.000 0.920 80 T HN 0.118 nan 8.240 nan 0.000 0.537 81 K N 4.152 124.574 120.400 0.036 0.000 2.383 81 K HA 0.217 4.537 4.320 -0.000 0.000 0.286 81 K C -0.164 176.466 176.600 0.049 0.000 1.051 81 K CA -0.265 56.053 56.287 0.050 0.000 0.974 81 K CB 0.226 32.742 32.500 0.027 0.000 0.968 81 K HN 0.546 nan 8.250 nan 0.000 0.475 82 I N 3.943 124.558 120.570 0.075 0.000 2.474 82 I HA -0.043 4.127 4.170 -0.000 0.000 0.287 82 I C 1.058 177.161 176.117 -0.025 0.000 1.048 82 I CA -0.194 61.130 61.300 0.040 0.000 1.383 82 I CB 1.276 39.332 38.000 0.093 0.000 1.412 82 I HN 0.813 nan 8.210 nan 0.000 0.531 83 D N 5.250 125.630 120.400 -0.034 0.000 2.297 83 D HA 0.077 4.717 4.640 -0.000 0.000 0.233 83 D C 0.163 176.418 176.300 -0.075 0.000 1.056 83 D CA 1.346 55.317 54.000 -0.047 0.000 0.938 83 D CB 0.475 41.255 40.800 -0.033 0.000 1.048 83 D HN 0.380 nan 8.370 nan 0.000 0.442 84 K N -0.438 119.918 120.400 -0.075 0.000 2.328 84 K HA 0.597 4.917 4.320 -0.000 0.000 0.246 84 K C -0.997 175.530 176.600 -0.121 0.000 0.955 84 K CA -0.710 55.522 56.287 -0.092 0.000 0.817 84 K CB 2.628 35.085 32.500 -0.072 0.000 1.208 84 K HN 0.054 nan 8.250 nan 0.000 0.432 85 L N 1.324 122.452 121.223 -0.159 0.000 2.341 85 L HA 0.436 4.776 4.340 -0.000 0.000 0.278 85 L C -0.714 176.056 176.870 -0.167 0.000 1.005 85 L CA -1.025 53.683 54.840 -0.219 0.000 0.818 85 L CB 1.871 43.660 42.059 -0.451 0.000 1.259 85 L HN 0.678 nan 8.230 nan 0.000 0.418 86 c N 5.283 123.769 118.600 -0.190 0.000 2.325 86 c HA 0.706 5.276 4.570 -0.000 0.000 0.347 86 c C 0.196 174.110 174.090 -0.294 0.000 1.263 86 c CA -0.467 55.733 56.329 -0.216 0.000 1.806 86 c CB -0.194 42.163 42.510 -0.255 0.000 2.405 86 c HN 0.603 nan 8.230 nan 0.000 0.537 87 V N 4.886 124.681 119.914 -0.199 0.000 2.823 87 V HA 0.680 4.800 4.120 -0.000 0.000 0.312 87 V C -0.730 175.298 176.094 -0.109 0.000 1.072 87 V CA -0.903 61.322 62.300 -0.124 0.000 0.937 87 V CB 1.633 33.521 31.823 0.109 0.000 1.013 87 V HN 0.906 nan 8.190 nan 0.000 0.430 88 W N 3.839 125.187 121.300 0.079 0.000 2.345 88 W HA 0.308 4.968 4.660 0.000 0.000 0.308 88 W C 0.605 177.192 176.519 0.114 0.000 1.273 88 W CA -0.091 57.300 57.345 0.077 0.000 1.243 88 W CB 1.097 30.583 29.460 0.044 0.000 1.260 88 W HN 1.025 nan 8.180 nan 0.000 0.509 89 N N 1.201 120.088 118.700 0.312 0.000 2.336 89 N HA -0.160 4.580 4.740 -0.000 0.000 0.189 89 N C 0.527 176.148 175.510 0.186 0.000 1.113 89 N CA 0.175 53.370 53.050 0.243 0.000 0.858 89 N CB -0.456 38.158 38.487 0.212 0.000 0.970 89 N HN 0.259 nan 8.380 nan 0.000 0.471 90 N N 0.364 119.178 118.700 0.190 0.000 2.362 90 N HA 0.007 4.747 4.740 -0.000 0.000 0.204 90 N C -0.568 174.992 175.510 0.083 0.000 1.166 90 N CA 0.125 53.244 53.050 0.114 0.000 0.831 90 N CB 0.204 38.745 38.487 0.089 0.000 1.008 90 N HN 0.011 nan 8.380 nan 0.000 0.472 91 K N -0.189 120.278 120.400 0.113 0.000 2.435 91 K HA 0.434 4.754 4.320 -0.000 0.000 0.251 91 K C -0.972 175.675 176.600 0.078 0.000 0.954 91 K CA -0.411 55.925 56.287 0.081 0.000 0.820 91 K CB 2.016 34.573 32.500 0.095 0.000 1.292 91 K HN -0.072 nan 8.250 nan 0.000 0.436 92 T N 2.973 117.553 114.554 0.043 0.000 2.840 92 T HA 0.411 4.761 4.350 -0.000 0.000 0.287 92 T C -2.356 172.348 174.700 0.006 0.000 0.991 92 T CA -1.336 60.776 62.100 0.020 0.000 0.964 92 T CB 1.522 70.394 68.868 0.006 0.000 0.954 92 T HN 0.257 nan 8.240 nan 0.000 0.438 93 P HA 0.147 nan 4.420 nan 0.000 0.270 93 P C 0.136 177.469 177.300 0.055 0.000 1.227 93 P CA -0.460 62.622 63.100 -0.029 0.000 0.788 93 P CB 0.379 32.039 31.700 -0.066 0.000 0.926 94 N N -0.452 118.293 118.700 0.075 0.000 2.345 94 N HA 0.096 4.836 4.740 -0.000 0.000 0.243 94 N C -0.034 175.675 175.510 0.331 0.000 1.246 94 N CA 0.277 53.474 53.050 0.245 0.000 0.863 94 N CB 0.194 38.891 38.487 0.350 0.000 1.096 94 N HN 0.309 nan 8.380 nan 0.000 0.446 95 S N 2.217 118.122 115.700 0.342 0.000 2.437 95 S HA 0.360 4.830 4.470 -0.000 0.000 0.305 95 S C -0.219 174.592 174.600 0.351 0.000 1.109 95 S CA -0.860 57.557 58.200 0.361 0.000 1.099 95 S CB 0.336 63.771 63.200 0.392 0.000 1.004 95 S HN 0.333 nan 8.310 nan 0.000 0.475 96 I N 4.880 125.588 120.570 0.229 0.000 2.452 96 I HA 0.214 4.384 4.170 -0.000 0.000 0.287 96 I C 1.194 177.322 176.117 0.018 0.000 1.079 96 I CA -0.200 61.129 61.300 0.047 0.000 1.387 96 I CB 1.095 39.106 38.000 0.018 0.000 1.404 96 I HN 0.875 nan 8.210 nan 0.000 0.522 97 A N 5.476 128.089 122.820 -0.345 0.000 1.993 97 A HA 0.696 5.015 4.320 -0.000 0.000 0.207 97 A C 0.855 178.250 177.584 -0.315 0.000 1.224 97 A CA 0.751 52.416 52.037 -0.621 0.000 0.749 97 A CB 0.261 18.369 19.000 -1.488 0.000 0.884 97 A HN 0.744 nan 8.150 nan 0.000 0.467 98 A N -1.110 121.555 122.820 -0.260 0.000 2.612 98 A HA 0.686 5.006 4.320 -0.000 0.000 0.293 98 A C -1.300 176.207 177.584 -0.128 0.000 1.075 98 A CA -0.269 51.674 52.037 -0.158 0.000 0.680 98 A CB 0.743 19.650 19.000 -0.154 0.000 1.279 98 A HN 0.639 nan 8.150 nan 0.000 0.411 99 I N 0.995 121.517 120.570 -0.080 0.000 2.647 99 I HA 0.706 4.876 4.170 -0.000 0.000 0.295 99 I C -0.301 175.789 176.117 -0.044 0.000 1.078 99 I CA -0.311 60.951 61.300 -0.062 0.000 1.048 99 I CB 2.272 40.256 38.000 -0.027 0.000 1.239 99 I HN 0.921 nan 8.210 nan 0.000 0.421 100 S N 6.688 122.363 115.700 -0.043 0.000 2.568 100 S HA 0.828 5.298 4.470 -0.000 0.000 0.293 100 S C -0.894 173.695 174.600 -0.019 0.000 1.089 100 S CA -0.864 57.318 58.200 -0.029 0.000 0.945 100 S CB 2.097 65.276 63.200 -0.034 0.000 1.077 100 S HN 0.608 nan 8.310 nan 0.000 0.485 101 M N 2.078 121.672 119.600 -0.010 0.000 2.386 101 M HA 0.521 5.001 4.480 -0.000 0.000 0.293 101 M C -0.976 175.320 176.300 -0.006 0.000 1.120 101 M CA -0.458 54.840 55.300 -0.003 0.000 0.909 101 M CB 2.762 35.366 32.600 0.007 0.000 1.661 101 M HN 0.914 nan 8.290 nan 0.000 0.452 102 K N 0.884 121.281 120.400 -0.006 0.000 2.435 102 K HA 0.742 5.061 4.320 -0.000 0.000 0.251 102 K C -1.375 175.223 176.600 -0.004 0.000 0.954 102 K CA -0.930 55.353 56.287 -0.006 0.000 0.820 102 K CB 2.234 34.728 32.500 -0.010 0.000 1.292 102 K HN 0.547 nan 8.250 nan 0.000 0.436 103 N N 0.000 118.697 118.700 -0.004 0.000 1.763 103 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 103 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 103 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667