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 2rgi_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSSSLEQALA VLVTTFHKYS SQEGDKFKLS KGEMKELLHK ELPSFVGEKV DATA SEQUENCE DEEGLKKLMG SLDENSDQQV DFQEYAVFLA LITVMSNDFF QGS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.603 32.600 0.006 0.000 1.302 2 S N 2.957 118.663 115.700 0.010 0.000 2.546 2 S HA 0.162 4.573 4.470 -0.098 0.000 0.290 2 S C 0.540 175.148 174.600 0.013 0.000 1.290 2 S CA 0.459 58.666 58.200 0.013 0.000 1.069 2 S CB 0.447 63.657 63.200 0.016 0.000 0.846 2 S HN 0.512 nan 8.310 nan 0.000 0.495 3 S N 2.948 118.657 115.700 0.014 0.000 2.593 3 S HA 0.157 4.568 4.470 -0.098 0.000 0.269 3 S C 1.662 176.273 174.600 0.017 0.000 1.334 3 S CA -0.130 58.078 58.200 0.013 0.000 1.015 3 S CB 1.094 64.301 63.200 0.012 0.000 0.912 3 S HN 0.822 nan 8.310 nan 0.000 0.541 4 S N 1.854 117.564 115.700 0.015 0.000 2.374 4 S HA -0.188 4.223 4.470 -0.098 0.000 0.227 4 S C 1.714 176.330 174.600 0.025 0.000 1.037 4 S CA 1.357 59.568 58.200 0.018 0.000 1.024 4 S CB -0.907 62.299 63.200 0.011 0.000 0.861 4 S HN 0.762 nan 8.310 nan 0.000 0.456 5 L N 1.626 122.863 121.223 0.023 0.000 2.109 5 L HA 0.160 4.442 4.340 -0.098 0.000 0.207 5 L C 2.413 179.308 176.870 0.041 0.000 1.086 5 L CA 1.752 56.611 54.840 0.032 0.000 0.760 5 L CB -0.805 41.270 42.059 0.026 0.000 0.910 5 L HN 0.352 nan 8.230 nan 0.000 0.437 6 E N -0.863 119.358 120.200 0.034 0.000 2.077 6 E HA -0.274 4.017 4.350 -0.098 0.000 0.193 6 E C 2.130 178.757 176.600 0.044 0.000 0.989 6 E CA 1.529 57.951 56.400 0.036 0.000 0.800 6 E CB -0.126 29.589 29.700 0.025 0.000 0.746 6 E HN 0.635 nan 8.360 nan 0.000 0.452 7 Q N 0.024 119.849 119.800 0.042 0.000 2.124 7 Q HA -0.134 4.147 4.340 -0.098 0.000 0.202 7 Q C 2.186 178.225 176.000 0.065 0.000 0.977 7 Q CA 1.253 57.084 55.803 0.048 0.000 0.850 7 Q CB -0.110 28.651 28.738 0.040 0.000 0.901 7 Q HN 0.237 nan 8.270 nan 0.000 0.429 8 A N 0.836 123.696 122.820 0.066 0.000 1.898 8 A HA -0.126 4.136 4.320 -0.098 0.000 0.216 8 A C 2.052 179.704 177.584 0.114 0.000 1.181 8 A CA 0.964 53.051 52.037 0.083 0.000 0.620 8 A CB -0.602 18.440 19.000 0.069 0.000 0.819 8 A HN 0.275 nan 8.150 nan 0.000 0.442 9 L N -0.662 120.627 121.223 0.111 0.000 2.131 9 L HA -0.186 4.096 4.340 -0.098 0.000 0.210 9 L C 3.054 180.019 176.870 0.158 0.000 1.092 9 L CA 0.909 55.840 54.840 0.152 0.000 0.759 9 L CB -0.545 41.589 42.059 0.125 0.000 0.903 9 L HN 0.440 nan 8.230 nan 0.000 0.435 10 A N -0.288 122.596 122.820 0.107 0.000 1.908 10 A HA -0.152 4.110 4.320 -0.098 0.000 0.218 10 A C 2.333 179.995 177.584 0.130 0.000 1.181 10 A CA 1.844 53.935 52.037 0.090 0.000 0.627 10 A CB -0.747 18.290 19.000 0.062 0.000 0.818 10 A HN 0.203 nan 8.150 nan 0.000 0.445 11 V N -0.543 119.458 119.914 0.145 0.000 2.453 11 V HA -0.186 3.875 4.120 -0.098 0.000 0.247 11 V C 2.459 178.707 176.094 0.256 0.000 1.048 11 V CA 1.643 64.046 62.300 0.171 0.000 1.049 11 V CB -0.704 31.203 31.823 0.141 0.000 0.672 11 V HN 0.476 nan 8.190 nan 0.000 0.457 12 L N -0.286 121.119 121.223 0.303 0.000 2.079 12 L HA -0.171 4.110 4.340 -0.098 0.000 0.210 12 L C 2.356 179.614 176.870 0.648 0.000 1.081 12 L CA 1.728 56.859 54.840 0.486 0.000 0.752 12 L CB -0.745 41.605 42.059 0.485 0.000 0.896 12 L HN 0.159 nan 8.230 nan 0.000 0.433 13 V N -1.018 119.156 119.914 0.434 0.000 2.323 13 V HA -0.253 3.808 4.120 -0.098 0.000 0.244 13 V C 2.564 178.838 176.094 0.300 0.000 1.041 13 V CA 2.020 64.482 62.300 0.271 0.000 1.025 13 V CB -1.171 30.644 31.823 -0.013 0.000 0.656 13 V HN 0.687 nan 8.190 nan 0.000 0.451 14 T N -2.585 112.111 114.554 0.236 0.000 2.867 14 T HA -0.202 4.090 4.350 -0.098 0.000 0.268 14 T C 1.781 176.635 174.700 0.256 0.000 1.057 14 T CA 1.967 64.199 62.100 0.220 0.000 1.136 14 T CB -0.723 68.235 68.868 0.151 0.000 0.874 14 T HN 0.438 nan 8.240 nan 0.000 0.466 15 T N 1.389 116.128 114.554 0.308 0.000 2.777 15 T HA 0.053 4.344 4.350 -0.098 0.000 0.266 15 T C 1.301 176.215 174.700 0.357 0.000 1.040 15 T CA 1.127 63.433 62.100 0.343 0.000 1.141 15 T CB -0.598 68.498 68.868 0.380 0.000 0.868 15 T HN 0.436 nan 8.240 nan 0.000 0.444 16 F N 1.710 121.744 119.950 0.141 0.000 2.069 16 F HA -0.214 4.299 4.527 -0.024 0.000 0.298 16 F C 2.478 178.302 175.800 0.041 0.000 1.113 16 F CA 1.814 59.724 58.000 -0.151 0.000 1.214 16 F CB -0.475 38.350 39.000 -0.292 0.000 0.978 16 F HN 0.282 nan 8.300 nan 0.000 0.474 17 H N 0.696 119.818 119.070 0.087 0.000 2.421 17 H HA -0.187 4.323 4.556 -0.077 0.000 0.298 17 H C 2.360 177.608 175.328 -0.133 0.000 1.087 17 H CA 1.723 57.735 56.048 -0.060 0.000 1.330 17 H CB -0.203 29.574 29.762 0.026 0.000 1.388 17 H HN 0.359 nan 8.280 nan 0.000 0.526 18 K N -0.112 120.206 120.400 -0.137 0.000 2.113 18 K HA -0.220 4.041 4.320 -0.098 0.000 0.208 18 K C 1.463 177.724 176.600 -0.565 0.000 1.047 18 K CA 1.928 58.029 56.287 -0.311 0.000 0.928 18 K CB -0.086 32.301 32.500 -0.187 0.000 0.716 18 K HN 0.302 nan 8.250 nan 0.000 0.446 19 Y N -0.189 119.945 120.300 -0.277 0.000 2.343 19 Y HA -0.026 4.447 4.550 -0.130 0.000 0.294 19 Y C 2.732 178.401 175.900 -0.384 0.000 1.122 19 Y CA 0.933 58.860 58.100 -0.288 0.000 1.173 19 Y CB -0.079 38.242 38.460 -0.231 0.000 1.077 19 Y HN 0.198 nan 8.280 nan 0.000 0.542 20 S N -0.380 115.054 115.700 -0.443 0.000 2.442 20 S HA -0.170 4.241 4.470 -0.098 0.000 0.236 20 S C 1.904 176.290 174.600 -0.356 0.000 1.007 20 S CA 1.154 59.067 58.200 -0.478 0.000 0.965 20 S CB -0.880 61.855 63.200 -0.775 0.000 0.773 20 S HN 0.434 nan 8.310 nan 0.000 0.504 21 S N 0.664 116.065 115.700 -0.499 0.000 2.522 21 S HA 0.067 4.478 4.470 -0.098 0.000 0.227 21 S C 1.730 176.160 174.600 -0.284 0.000 0.986 21 S CA 0.096 58.009 58.200 -0.479 0.000 0.929 21 S CB -0.318 62.394 63.200 -0.813 0.000 0.769 21 S HN 0.454 nan 8.310 nan 0.000 0.529 22 Q N 0.756 120.408 119.800 -0.248 0.000 2.269 22 Q HA 0.294 4.575 4.340 -0.098 0.000 0.201 22 Q C 0.003 175.934 176.000 -0.115 0.000 0.946 22 Q CA 0.860 56.558 55.803 -0.175 0.000 0.877 22 Q CB 0.113 28.750 28.738 -0.169 0.000 0.963 22 Q HN 0.605 nan 8.270 nan 0.000 0.472 23 E N -1.056 119.082 120.200 -0.102 0.000 2.343 23 E HA 0.458 4.749 4.350 -0.098 0.000 0.278 23 E C 0.125 176.694 176.600 -0.053 0.000 0.910 23 E CA 0.121 56.483 56.400 -0.064 0.000 0.757 23 E CB 2.067 31.739 29.700 -0.045 0.000 1.218 23 E HN 0.148 nan 8.360 nan 0.000 0.435 24 G N 3.096 111.878 108.800 -0.031 0.000 2.574 24 G HA2 -0.294 3.608 3.960 -0.098 0.000 0.286 24 G HA3 -0.294 3.608 3.960 -0.098 0.000 0.286 24 G C -0.096 174.800 174.900 -0.007 0.000 1.212 24 G CA 0.439 45.534 45.100 -0.009 0.000 0.979 24 G HN 0.586 nan 8.290 nan 0.000 0.557 25 D N 1.634 122.048 120.400 0.024 0.000 2.383 25 D HA 0.212 4.793 4.640 -0.098 0.000 0.252 25 D C 1.834 178.134 176.300 -0.001 0.000 1.166 25 D CA 0.370 54.403 54.000 0.055 0.000 0.879 25 D CB 0.864 41.742 40.800 0.130 0.000 1.164 25 D HN 0.643 nan 8.370 nan 0.000 0.462 26 K N 3.109 123.445 120.400 -0.107 0.000 2.504 26 K HA -0.078 4.183 4.320 -0.098 0.000 0.195 26 K C 0.814 177.252 176.600 -0.271 0.000 1.036 26 K CA 0.815 56.953 56.287 -0.248 0.000 0.984 26 K CB -0.139 32.163 32.500 -0.330 0.000 0.788 26 K HN 0.322 nan 8.250 nan 0.000 0.488 27 F N 1.297 121.382 119.950 0.225 0.000 2.641 27 F HA 0.306 4.790 4.527 -0.070 0.000 0.302 27 F C 0.191 176.243 175.800 0.421 0.000 1.098 27 F CA -0.552 57.657 58.000 0.348 0.000 1.318 27 F CB 0.534 39.650 39.000 0.193 0.000 1.035 27 F HN -0.192 nan 8.300 nan 0.000 0.551 28 K N 1.566 122.182 120.400 0.359 0.000 2.477 28 K HA 0.664 4.926 4.320 -0.098 0.000 0.255 28 K C -0.889 175.734 176.600 0.038 0.000 0.952 28 K CA -0.626 55.826 56.287 0.275 0.000 0.826 28 K CB 3.087 35.697 32.500 0.184 0.000 1.331 28 K HN 0.121 nan 8.250 nan 0.000 0.437 29 L N -1.780 119.458 121.223 0.023 0.000 2.376 29 L HA 0.661 4.942 4.340 -0.098 0.000 0.258 29 L C 0.110 176.983 176.870 0.005 0.000 1.013 29 L CA -0.807 53.994 54.840 -0.065 0.000 0.822 29 L CB 2.101 44.041 42.059 -0.198 0.000 1.388 29 L HN 0.641 nan 8.230 nan 0.000 0.413 30 S N 0.440 116.131 115.700 -0.015 0.000 2.617 30 S HA 0.327 4.738 4.470 -0.098 0.000 0.269 30 S C 0.677 175.253 174.600 -0.041 0.000 1.292 30 S CA -0.505 57.690 58.200 -0.009 0.000 1.010 30 S CB 1.468 64.662 63.200 -0.009 0.000 0.944 30 S HN 0.858 nan 8.310 nan 0.000 0.536 31 K N 1.325 121.693 120.400 -0.053 0.000 2.152 31 K HA -0.072 4.189 4.320 -0.098 0.000 0.206 31 K C 2.192 178.722 176.600 -0.116 0.000 1.048 31 K CA 1.337 57.549 56.287 -0.125 0.000 0.933 31 K CB -0.864 31.567 32.500 -0.115 0.000 0.721 31 K HN 0.847 nan 8.250 nan 0.000 0.447 32 G N 1.187 109.948 108.800 -0.064 0.000 2.418 32 G HA2 -0.255 3.647 3.960 -0.098 0.000 0.217 32 G HA3 -0.255 3.647 3.960 -0.098 0.000 0.217 32 G C 1.169 176.041 174.900 -0.047 0.000 1.158 32 G CA 0.636 45.709 45.100 -0.045 0.000 0.771 32 G HN 0.322 nan 8.290 nan 0.000 0.545 33 E N -0.608 119.565 120.200 -0.045 0.000 2.106 33 E HA -0.086 4.205 4.350 -0.098 0.000 0.192 33 E C 2.282 178.801 176.600 -0.136 0.000 0.984 33 E CA 1.018 57.395 56.400 -0.038 0.000 0.806 33 E CB -0.144 29.550 29.700 -0.009 0.000 0.750 33 E HN 0.467 nan 8.360 nan 0.000 0.458 34 M N 1.083 120.594 119.600 -0.149 0.000 2.175 34 M HA -0.153 4.268 4.480 -0.098 0.000 0.264 34 M C 2.032 178.199 176.300 -0.221 0.000 1.063 34 M CA 1.581 56.766 55.300 -0.192 0.000 1.119 34 M CB 0.124 32.598 32.600 -0.209 0.000 1.377 34 M HN -0.179 nan 8.290 nan 0.000 0.415 35 K N -0.072 120.215 120.400 -0.189 0.000 2.026 35 K HA -0.241 4.021 4.320 -0.098 0.000 0.208 35 K C 2.057 178.568 176.600 -0.147 0.000 1.048 35 K CA 1.935 58.114 56.287 -0.181 0.000 0.929 35 K CB -0.315 32.118 32.500 -0.112 0.000 0.713 35 K HN 0.563 nan 8.250 nan 0.000 0.439 36 E N 0.790 120.946 120.200 -0.072 0.000 2.070 36 E HA -0.246 4.045 4.350 -0.098 0.000 0.197 36 E C 2.122 178.630 176.600 -0.153 0.000 1.004 36 E CA 1.362 57.757 56.400 -0.008 0.000 0.805 36 E CB -0.148 29.577 29.700 0.042 0.000 0.744 36 E HN 0.414 nan 8.360 nan 0.000 0.451 37 L N 0.585 121.522 121.223 -0.476 0.000 2.017 37 L HA -0.210 4.072 4.340 -0.098 0.000 0.208 37 L C 2.413 179.110 176.870 -0.288 0.000 1.073 37 L CA 1.193 55.578 54.840 -0.757 0.000 0.745 37 L CB -0.158 41.348 42.059 -0.922 0.000 0.894 37 L HN 0.233 nan 8.230 nan 0.000 0.432 38 L N -1.138 119.956 121.223 -0.215 0.000 2.027 38 L HA -0.228 4.053 4.340 -0.098 0.000 0.206 38 L C 2.729 179.450 176.870 -0.249 0.000 1.074 38 L CA 0.887 55.637 54.840 -0.151 0.000 0.745 38 L CB -1.110 40.909 42.059 -0.067 0.000 0.898 38 L HN 0.360 nan 8.230 nan 0.000 0.433 39 H N 0.942 119.890 119.070 -0.202 0.000 2.265 39 H HA -0.209 4.287 4.556 -0.101 0.000 0.293 39 H C 2.295 177.525 175.328 -0.163 0.000 1.089 39 H CA 1.797 57.715 56.048 -0.217 0.000 1.244 39 H CB -0.150 29.533 29.762 -0.132 0.000 1.355 39 H HN 0.305 nan 8.280 nan 0.000 0.485 40 K N 0.015 120.441 120.400 0.043 0.000 2.186 40 K HA -0.046 4.215 4.320 -0.098 0.000 0.202 40 K C 1.741 178.367 176.600 0.044 0.000 1.052 40 K CA 0.732 57.052 56.287 0.054 0.000 0.965 40 K CB 0.385 32.962 32.500 0.128 0.000 0.746 40 K HN 0.205 nan 8.250 nan 0.000 0.457 41 E N 0.143 120.359 120.200 0.027 0.000 2.472 41 E HA 0.159 4.450 4.350 -0.098 0.000 0.196 41 E C 0.282 176.903 176.600 0.034 0.000 1.033 41 E CA 0.256 56.691 56.400 0.058 0.000 0.886 41 E CB 0.546 30.299 29.700 0.088 0.000 0.944 41 E HN 0.199 nan 8.360 nan 0.000 0.492 42 L N 1.460 122.672 121.223 -0.019 0.000 2.309 42 L HA 0.415 4.696 4.340 -0.098 0.000 0.261 42 L C -2.167 174.664 176.870 -0.065 0.000 1.021 42 L CA -2.110 52.725 54.840 -0.009 0.000 0.823 42 L CB 1.910 43.994 42.059 0.041 0.000 1.366 42 L HN -0.144 nan 8.230 nan 0.000 0.423 43 P HA 0.052 nan 4.420 nan 0.000 0.277 43 P C -0.437 176.816 177.300 -0.078 0.000 1.276 43 P CA -0.411 62.680 63.100 -0.015 0.000 0.788 43 P CB 0.603 32.331 31.700 0.048 0.000 1.114 44 S N -0.503 115.178 115.700 -0.031 0.000 2.552 44 S HA 0.047 4.459 4.470 -0.098 0.000 0.289 44 S C 0.241 174.933 174.600 0.154 0.000 1.304 44 S CA -0.347 57.839 58.200 -0.024 0.000 1.063 44 S CB -0.768 62.449 63.200 0.029 0.000 0.848 44 S HN 0.193 nan 8.310 nan 0.000 0.499 45 F N 4.640 124.610 119.950 0.034 0.000 2.701 45 F HA 0.247 4.713 4.527 -0.101 0.000 0.295 45 F C 0.556 176.370 175.800 0.023 0.000 1.165 45 F CA -0.801 57.211 58.000 0.021 0.000 1.399 45 F CB -0.798 38.205 39.000 0.007 0.000 0.996 45 F HN 0.408 nan 8.300 nan 0.000 0.513 46 V N -2.038 117.990 119.914 0.189 0.000 2.680 46 V HA 1.060 5.121 4.120 -0.098 0.000 0.309 46 V C 0.014 176.159 176.094 0.085 0.000 1.052 46 V CA -0.452 61.917 62.300 0.116 0.000 0.908 46 V CB 1.243 33.118 31.823 0.087 0.000 1.001 46 V HN 0.406 nan 8.190 nan 0.000 0.431 47 G N 3.124 111.962 108.800 0.064 0.000 2.354 47 G HA2 0.091 3.992 3.960 -0.098 0.000 0.582 47 G HA3 0.091 3.992 3.960 -0.098 0.000 0.582 47 G C -0.297 174.628 174.900 0.041 0.000 1.316 47 G CA -0.004 45.125 45.100 0.049 0.000 0.995 47 G HN 0.778 nan 8.290 nan 0.000 0.573 48 E N -0.342 119.878 120.200 0.034 0.000 2.474 48 E HA 0.077 4.369 4.350 -0.098 0.000 0.194 48 E C 1.734 178.351 176.600 0.028 0.000 1.041 48 E CA 0.393 56.809 56.400 0.026 0.000 0.874 48 E CB 0.371 30.084 29.700 0.021 0.000 0.914 48 E HN 0.543 nan 8.360 nan 0.000 0.498 49 K N 0.820 121.242 120.400 0.036 0.000 2.387 49 K HA 0.101 4.363 4.320 -0.098 0.000 0.198 49 K C 0.555 177.182 176.600 0.046 0.000 1.022 49 K CA -0.000 56.311 56.287 0.040 0.000 1.128 49 K CB 0.864 33.391 32.500 0.045 0.000 0.853 49 K HN -0.035 nan 8.250 nan 0.000 0.523 50 V N -2.507 117.432 119.914 0.041 0.000 3.040 50 V HA 0.349 4.410 4.120 -0.098 0.000 0.312 50 V C -0.811 175.286 176.094 0.005 0.000 1.115 50 V CA -1.244 61.073 62.300 0.028 0.000 0.998 50 V CB 1.984 33.834 31.823 0.044 0.000 1.042 50 V HN -0.111 nan 8.190 nan 0.000 0.433 51 D N 1.542 121.927 120.400 -0.026 0.000 2.545 51 D HA 0.081 4.663 4.640 -0.098 0.000 0.227 51 D C 1.058 177.329 176.300 -0.048 0.000 1.150 51 D CA 0.669 54.645 54.000 -0.040 0.000 1.046 51 D CB 0.529 41.291 40.800 -0.063 0.000 1.098 51 D HN 0.872 nan 8.370 nan 0.000 0.502 52 E N 1.816 122.009 120.200 -0.012 0.000 2.070 52 E HA -0.300 3.991 4.350 -0.098 0.000 0.197 52 E C 1.311 177.909 176.600 -0.004 0.000 1.004 52 E CA 1.159 57.565 56.400 0.010 0.000 0.805 52 E CB 0.227 29.947 29.700 0.032 0.000 0.744 52 E HN 0.392 nan 8.360 nan 0.000 0.451 53 E N -0.176 120.018 120.200 -0.010 0.000 2.051 53 E HA -0.123 4.168 4.350 -0.098 0.000 0.192 53 E C 1.930 178.513 176.600 -0.029 0.000 0.991 53 E CA 1.803 58.196 56.400 -0.012 0.000 0.799 53 E CB -0.814 28.879 29.700 -0.012 0.000 0.748 53 E HN 0.336 nan 8.360 nan 0.000 0.449 54 G N 0.487 109.256 108.800 -0.052 0.000 2.418 54 G HA2 -0.219 3.683 3.960 -0.098 0.000 0.217 54 G HA3 -0.219 3.683 3.960 -0.098 0.000 0.217 54 G C 1.634 176.474 174.900 -0.101 0.000 1.158 54 G CA 0.965 46.021 45.100 -0.073 0.000 0.771 54 G HN 0.299 nan 8.290 nan 0.000 0.545 55 L N 0.124 121.261 121.223 -0.143 0.000 2.027 55 L HA -0.003 4.279 4.340 -0.098 0.000 0.206 55 L C 2.775 179.604 176.870 -0.069 0.000 1.074 55 L CA 1.527 56.226 54.840 -0.235 0.000 0.745 55 L CB -0.351 41.456 42.059 -0.421 0.000 0.898 55 L HN 0.227 nan 8.230 nan 0.000 0.433 56 K N 0.267 120.668 120.400 0.002 0.000 2.044 56 K HA -0.235 4.027 4.320 -0.098 0.000 0.210 56 K C 2.182 178.797 176.600 0.026 0.000 1.049 56 K CA 1.506 57.820 56.287 0.045 0.000 0.927 56 K CB 0.093 32.617 32.500 0.040 0.000 0.713 56 K HN 0.060 nan 8.250 nan 0.000 0.443 57 K N 0.887 121.289 120.400 0.003 0.000 2.103 57 K HA -0.105 4.156 4.320 -0.098 0.000 0.204 57 K C 2.184 178.789 176.600 0.008 0.000 1.052 57 K CA 0.925 57.214 56.287 0.004 0.000 0.945 57 K CB -0.383 32.114 32.500 -0.005 0.000 0.722 57 K HN 0.317 nan 8.250 nan 0.000 0.443 58 L N 0.582 121.802 121.223 -0.005 0.000 2.017 58 L HA -0.155 4.126 4.340 -0.098 0.000 0.208 58 L C 2.291 179.174 176.870 0.022 0.000 1.073 58 L CA 1.170 56.023 54.840 0.022 0.000 0.745 58 L CB -0.154 41.903 42.059 -0.003 0.000 0.894 58 L HN 0.066 nan 8.230 nan 0.000 0.432 59 M N -0.301 119.306 119.600 0.011 0.000 2.117 59 M HA -0.125 4.296 4.480 -0.098 0.000 0.262 59 M C 2.325 178.626 176.300 0.002 0.000 1.065 59 M CA 1.676 56.976 55.300 0.000 0.000 1.114 59 M CB -1.936 30.683 32.600 0.031 0.000 1.361 59 M HN 0.447 nan 8.290 nan 0.000 0.408 60 G N 0.343 109.155 108.800 0.021 0.000 2.442 60 G HA2 -0.217 3.685 3.960 -0.098 0.000 0.219 60 G HA3 -0.217 3.685 3.960 -0.098 0.000 0.219 60 G C 1.693 176.602 174.900 0.015 0.000 1.141 60 G CA 1.494 46.607 45.100 0.021 0.000 0.763 60 G HN 0.601 nan 8.290 nan 0.000 0.554 61 S N 0.389 116.101 115.700 0.020 0.000 2.423 61 S HA 0.056 4.468 4.470 -0.098 0.000 0.231 61 S C 2.313 176.920 174.600 0.011 0.000 1.014 61 S CA 0.852 59.070 58.200 0.029 0.000 0.965 61 S CB -0.310 62.927 63.200 0.062 0.000 0.785 61 S HN 0.304 nan 8.310 nan 0.000 0.495 62 L N 1.372 122.578 121.223 -0.028 0.000 2.056 62 L HA -0.099 4.182 4.340 -0.098 0.000 0.207 62 L C 2.575 179.416 176.870 -0.048 0.000 1.078 62 L CA 1.494 56.281 54.840 -0.088 0.000 0.749 62 L CB -0.773 41.187 42.059 -0.164 0.000 0.901 62 L HN 0.243 nan 8.230 nan 0.000 0.433 63 D N 0.152 120.539 120.400 -0.022 0.000 2.106 63 D HA -0.261 4.320 4.640 -0.098 0.000 0.191 63 D C 2.022 178.322 176.300 0.001 0.000 0.997 63 D CA 1.583 55.581 54.000 -0.003 0.000 0.834 63 D CB -0.055 40.752 40.800 0.011 0.000 0.956 63 D HN 0.258 nan 8.370 nan 0.000 0.448 64 E N 0.576 120.779 120.200 0.006 0.000 2.209 64 E HA -0.142 4.150 4.350 -0.098 0.000 0.196 64 E C 0.121 176.727 176.600 0.011 0.000 0.993 64 E CA 1.118 57.524 56.400 0.011 0.000 0.819 64 E CB -0.131 29.579 29.700 0.016 0.000 0.745 64 E HN 0.252 nan 8.360 nan 0.000 0.477 65 N N -0.854 117.850 118.700 0.007 0.000 2.541 65 N HA 0.077 4.758 4.740 -0.098 0.000 0.297 65 N C 0.264 175.773 175.510 -0.002 0.000 1.503 65 N CA 0.407 53.463 53.050 0.011 0.000 0.919 65 N CB 1.147 39.650 38.487 0.026 0.000 1.305 65 N HN 0.105 nan 8.380 nan 0.000 0.501 66 S N 0.177 115.873 115.700 -0.007 0.000 2.399 66 S HA -0.205 4.207 4.470 -0.098 0.000 0.231 66 S C 1.530 176.125 174.600 -0.009 0.000 1.022 66 S CA 1.307 59.498 58.200 -0.016 0.000 0.983 66 S CB -0.172 63.022 63.200 -0.010 0.000 0.803 66 S HN 0.431 nan 8.310 nan 0.000 0.480 67 D N 0.619 121.020 120.400 0.002 0.000 2.347 67 D HA -0.016 4.565 4.640 -0.098 0.000 0.213 67 D C 0.583 176.892 176.300 0.016 0.000 0.985 67 D CA 0.159 54.164 54.000 0.008 0.000 0.879 67 D CB -0.705 40.101 40.800 0.010 0.000 0.919 67 D HN 0.497 nan 8.370 nan 0.000 0.526 68 Q N 0.686 120.497 119.800 0.020 0.000 2.337 68 Q HA 0.100 4.381 4.340 -0.098 0.000 0.270 68 Q C 0.061 176.087 176.000 0.042 0.000 1.002 68 Q CA -0.002 55.823 55.803 0.036 0.000 0.888 68 Q CB 0.830 29.595 28.738 0.046 0.000 1.222 68 Q HN 0.203 nan 8.270 nan 0.000 0.400 69 Q N 1.476 121.313 119.800 0.060 0.000 2.259 69 Q HA 0.367 4.648 4.340 -0.098 0.000 0.249 69 Q C -0.762 175.309 176.000 0.119 0.000 0.914 69 Q CA -0.233 55.618 55.803 0.081 0.000 0.904 69 Q CB 1.712 30.502 28.738 0.086 0.000 1.213 69 Q HN 0.359 nan 8.270 nan 0.000 0.428 70 V N 3.317 123.323 119.914 0.153 0.000 2.540 70 V HA 0.181 4.242 4.120 -0.098 0.000 0.302 70 V C 0.088 176.370 176.094 0.313 0.000 1.035 70 V CA -0.786 61.647 62.300 0.222 0.000 0.873 70 V CB 1.976 33.932 31.823 0.222 0.000 0.992 70 V HN 0.826 nan 8.190 nan 0.000 0.428 71 D N 2.806 123.380 120.400 0.290 0.000 2.478 71 D HA 0.088 4.669 4.640 -0.098 0.000 0.269 71 D C 1.128 177.573 176.300 0.241 0.000 1.232 71 D CA -0.514 53.672 54.000 0.310 0.000 1.059 71 D CB 0.965 41.885 40.800 0.199 0.000 1.104 71 D HN 0.301 nan 8.370 nan 0.000 0.566 72 F N 0.203 120.023 119.950 -0.215 0.000 2.126 72 F HA -0.169 4.291 4.527 -0.112 0.000 0.299 72 F C 2.527 178.326 175.800 -0.001 0.000 1.096 72 F CA 1.712 59.412 58.000 -0.499 0.000 1.255 72 F CB -0.098 38.498 39.000 -0.675 0.000 0.997 72 F HN 0.322 nan 8.300 nan 0.000 0.479 73 Q N -0.049 119.778 119.800 0.045 0.000 2.084 73 Q HA -0.226 4.055 4.340 -0.098 0.000 0.202 73 Q C 2.170 178.154 176.000 -0.026 0.000 0.978 73 Q CA 2.027 57.829 55.803 -0.001 0.000 0.844 73 Q CB -0.304 28.469 28.738 0.058 0.000 0.898 73 Q HN 0.579 nan 8.270 nan 0.000 0.426 74 E N -0.139 120.103 120.200 0.070 0.000 2.072 74 E HA -0.216 4.076 4.350 -0.098 0.000 0.191 74 E C 1.790 178.548 176.600 0.263 0.000 0.985 74 E CA 1.084 57.565 56.400 0.135 0.000 0.801 74 E CB -0.246 29.593 29.700 0.232 0.000 0.750 74 E HN 0.400 nan 8.360 nan 0.000 0.452 75 Y N 1.485 121.853 120.300 0.113 0.000 2.151 75 Y HA -0.287 4.217 4.550 -0.077 0.000 0.284 75 Y C 2.215 178.100 175.900 -0.025 0.000 1.166 75 Y CA 1.663 59.834 58.100 0.118 0.000 1.163 75 Y CB -0.368 38.178 38.460 0.144 0.000 0.974 75 Y HN -0.019 nan 8.280 nan 0.000 0.511 76 A N -0.144 122.492 122.820 -0.306 0.000 1.933 76 A HA -0.125 4.137 4.320 -0.098 0.000 0.218 76 A C 2.325 179.762 177.584 -0.245 0.000 1.175 76 A CA 1.806 53.592 52.037 -0.418 0.000 0.628 76 A CB -1.317 17.446 19.000 -0.394 0.000 0.814 76 A HN 0.399 nan 8.150 nan 0.000 0.444 77 V N -1.213 118.592 119.914 -0.182 0.000 2.287 77 V HA -0.284 3.778 4.120 -0.098 0.000 0.248 77 V C 2.307 178.234 176.094 -0.278 0.000 1.053 77 V CA 2.277 64.435 62.300 -0.236 0.000 1.027 77 V CB -0.936 30.713 31.823 -0.290 0.000 0.646 77 V HN 0.604 nan 8.190 nan 0.000 0.447 78 F N -0.518 119.340 119.950 -0.153 0.000 2.113 78 F HA -0.113 4.360 4.527 -0.091 0.000 0.297 78 F C 2.197 177.882 175.800 -0.191 0.000 1.103 78 F CA 1.418 59.330 58.000 -0.145 0.000 1.248 78 F CB -0.395 38.545 39.000 -0.099 0.000 0.999 78 F HN 0.037 nan 8.300 nan 0.000 0.475 79 L N -0.439 120.727 121.223 -0.094 0.000 2.042 79 L HA -0.272 4.010 4.340 -0.098 0.000 0.210 79 L C 2.716 179.507 176.870 -0.133 0.000 1.076 79 L CA 1.221 55.962 54.840 -0.164 0.000 0.749 79 L CB -1.071 40.794 42.059 -0.323 0.000 0.893 79 L HN 0.163 nan 8.230 nan 0.000 0.432 80 A N -0.253 122.473 122.820 -0.157 0.000 1.898 80 A HA -0.172 4.090 4.320 -0.098 0.000 0.216 80 A C 2.303 179.769 177.584 -0.197 0.000 1.181 80 A CA 1.268 53.213 52.037 -0.154 0.000 0.620 80 A CB -0.612 18.297 19.000 -0.151 0.000 0.819 80 A HN 0.355 nan 8.150 nan 0.000 0.442 81 L N -0.744 120.360 121.223 -0.197 0.000 2.046 81 L HA -0.168 4.113 4.340 -0.098 0.000 0.208 81 L C 2.446 179.193 176.870 -0.205 0.000 1.077 81 L CA 1.511 56.224 54.840 -0.213 0.000 0.747 81 L CB -0.313 41.624 42.059 -0.204 0.000 0.896 81 L HN 0.406 nan 8.230 nan 0.000 0.432 82 I N -0.868 119.602 120.570 -0.166 0.000 2.315 82 I HA -0.281 3.830 4.170 -0.098 0.000 0.248 82 I C 2.387 178.404 176.117 -0.166 0.000 1.117 82 I CA 1.376 62.551 61.300 -0.209 0.000 1.404 82 I CB -0.319 37.584 38.000 -0.161 0.000 1.071 82 I HN 0.209 nan 8.210 nan 0.000 0.419 83 T N 0.110 114.595 114.554 -0.115 0.000 2.746 83 T HA -0.137 4.155 4.350 -0.098 0.000 0.267 83 T C 2.014 176.654 174.700 -0.100 0.000 1.039 83 T CA 1.409 63.485 62.100 -0.040 0.000 1.142 83 T CB -0.270 68.604 68.868 0.010 0.000 0.866 83 T HN 0.101 nan 8.240 nan 0.000 0.444 84 V N 1.455 121.145 119.914 -0.374 0.000 2.407 84 V HA -0.125 3.937 4.120 -0.098 0.000 0.248 84 V C 2.394 178.328 176.094 -0.267 0.000 1.055 84 V CA 1.525 63.401 62.300 -0.706 0.000 1.049 84 V CB -0.566 30.765 31.823 -0.821 0.000 0.662 84 V HN 0.510 nan 8.190 nan 0.000 0.455 85 M N 0.185 119.661 119.600 -0.206 0.000 2.476 85 M HA -0.077 4.344 4.480 -0.098 0.000 0.262 85 M C 1.961 178.210 176.300 -0.085 0.000 1.079 85 M CA 1.675 56.886 55.300 -0.147 0.000 1.104 85 M CB -0.142 32.335 32.600 -0.206 0.000 1.409 85 M HN 0.606 nan 8.290 nan 0.000 0.467 86 S N -2.128 113.549 115.700 -0.038 0.000 2.575 86 S HA 0.104 4.516 4.470 -0.098 0.000 0.230 86 S C 0.491 175.156 174.600 0.108 0.000 1.062 86 S CA -0.577 57.637 58.200 0.025 0.000 0.913 86 S CB -0.201 63.012 63.200 0.022 0.000 0.837 86 S HN 0.355 nan 8.310 nan 0.000 0.487 87 N N 1.918 120.734 118.700 0.193 0.000 2.488 87 N HA 0.213 4.894 4.740 -0.098 0.000 0.274 87 N C 0.151 175.793 175.510 0.220 0.000 1.111 87 N CA -0.102 53.095 53.050 0.245 0.000 0.974 87 N CB 0.810 39.514 38.487 0.362 0.000 1.089 87 N HN -0.010 nan 8.380 nan 0.000 0.465 88 D N 2.198 122.680 120.400 0.137 0.000 2.190 88 D HA -0.215 4.367 4.640 -0.098 0.000 0.200 88 D C 1.349 177.691 176.300 0.070 0.000 0.992 88 D CA 0.881 54.936 54.000 0.091 0.000 0.854 88 D CB -0.192 40.650 40.800 0.069 0.000 0.936 88 D HN 0.580 nan 8.370 nan 0.000 0.462 89 F N 0.668 120.540 119.950 -0.131 0.000 2.120 89 F HA -0.249 4.218 4.527 -0.099 0.000 0.300 89 F C 1.800 177.367 175.800 -0.388 0.000 1.095 89 F CA 1.418 59.222 58.000 -0.326 0.000 1.249 89 F CB -0.549 38.123 39.000 -0.547 0.000 0.995 89 F HN -0.099 nan 8.300 nan 0.000 0.480 90 F N -0.407 119.427 119.950 -0.193 0.000 2.262 90 F HA -0.029 4.440 4.527 -0.097 0.000 0.292 90 F C 2.416 178.111 175.800 -0.176 0.000 1.081 90 F CA 0.542 58.365 58.000 -0.295 0.000 1.355 90 F CB -0.796 38.110 39.000 -0.156 0.000 1.069 90 F HN -0.149 nan 8.300 nan 0.000 0.506 91 Q N 0.342 120.198 119.800 0.092 0.000 2.297 91 Q HA 0.013 4.294 4.340 -0.098 0.000 0.204 91 Q C 2.367 178.367 176.000 0.000 0.000 0.962 91 Q CA 1.120 56.949 55.803 0.042 0.000 0.879 91 Q CB -0.865 27.905 28.738 0.054 0.000 0.947 91 Q HN 0.477 nan 8.270 nan 0.000 0.462 92 G N 0.111 108.898 108.800 -0.022 0.000 2.679 92 G HA2 0.041 3.942 3.960 -0.098 0.000 0.212 92 G HA3 0.041 3.942 3.960 -0.098 0.000 0.212 92 G C -0.004 174.863 174.900 -0.056 0.000 1.137 92 G CA 0.662 45.744 45.100 -0.031 0.000 0.787 92 G HN 0.258 nan 8.290 nan 0.000 0.534 93 S N 0.000 115.649 115.700 -0.085 0.000 2.498 93 S HA 0.000 4.411 4.470 -0.098 0.000 0.327 93 S CA 0.000 58.148 58.200 -0.086 0.000 1.107 93 S CB 0.000 63.170 63.200 -0.049 0.000 0.593 93 S HN 0.000 nan 8.310 nan 0.000 0.517