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 2wks_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKILVIQGPN LNMLGHRDPR LYGMVTLDQI HEIMQTFVKQ GNLDVELEFF DATA SEQUENCE QTNFEGEIID KIQESVGSDY EGIIINPGAF SHTSIAIADA IMLAGKPVIE DATA SEQUENCE VHLTNIQARE EFRKNSYTGA ACGGVIMGFG PLGYNMALMA MVNILAEMKA DATA SEQUENCE FQE 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 0.000 176.314 176.300 0.023 0.000 1.140 1 M CA 0.000 55.305 55.300 0.009 0.000 0.988 1 M CB 0.000 32.611 32.600 0.019 0.000 1.302 2 K N 4.449 124.870 120.400 0.035 0.000 2.227 2 K HA 0.583 4.908 4.320 0.008 0.000 0.280 2 K C -0.785 175.934 176.600 0.200 0.000 1.041 2 K CA -0.603 55.747 56.287 0.105 0.000 0.905 2 K CB 1.406 33.932 32.500 0.042 0.000 1.068 2 K HN 0.479 nan 8.250 nan 0.000 0.470 3 I N 4.268 124.903 120.570 0.108 0.000 2.378 3 I HA 0.207 4.381 4.170 0.008 0.000 0.291 3 I C -0.356 175.699 176.117 -0.104 0.000 0.992 3 I CA -1.127 60.187 61.300 0.024 0.000 1.154 3 I CB 1.119 39.118 38.000 -0.002 0.000 1.315 3 I HN 0.424 nan 8.210 nan 0.000 0.448 4 L N 8.310 129.387 121.223 -0.245 0.000 2.265 4 L HA 0.432 4.777 4.340 0.008 0.000 0.288 4 L C -0.486 176.280 176.870 -0.173 0.000 1.058 4 L CA -0.149 54.461 54.840 -0.384 0.000 0.809 4 L CB 1.203 42.855 42.059 -0.679 0.000 1.179 4 L HN 0.294 nan 8.230 nan 0.000 0.429 5 V N 7.416 127.256 119.914 -0.124 0.000 2.333 5 V HA 0.393 4.518 4.120 0.008 0.000 0.274 5 V C 0.271 176.441 176.094 0.127 0.000 1.028 5 V CA -0.327 62.001 62.300 0.046 0.000 0.851 5 V CB 1.012 32.915 31.823 0.134 0.000 1.000 5 V HN 0.588 nan 8.190 nan 0.000 0.456 6 I N 5.276 125.936 120.570 0.151 0.000 2.339 6 I HA 0.410 4.585 4.170 0.008 0.000 0.290 6 I C -0.226 176.003 176.117 0.186 0.000 0.994 6 I CA -0.438 60.982 61.300 0.200 0.000 1.191 6 I CB 1.482 39.595 38.000 0.189 0.000 1.343 6 I HN 0.462 nan 8.210 nan 0.000 0.458 7 Q N 5.414 125.302 119.800 0.147 0.000 2.348 7 Q HA 0.416 4.761 4.340 0.008 0.000 0.265 7 Q C 0.208 176.228 176.000 0.034 0.000 0.998 7 Q CA -0.389 55.479 55.803 0.109 0.000 0.831 7 Q CB 2.339 31.138 28.738 0.102 0.000 1.251 7 Q HN 0.850 nan 8.270 nan 0.000 0.456 8 G N 3.331 112.155 108.800 0.040 0.000 2.516 8 G HA2 0.327 4.292 3.960 0.008 0.000 0.276 8 G HA3 0.327 4.292 3.960 0.008 0.000 0.276 8 G C -2.282 172.549 174.900 -0.116 0.000 1.390 8 G CA -0.883 44.216 45.100 -0.002 0.000 1.050 8 G HN 0.353 nan 8.290 nan 0.000 0.519 9 P HA 0.009 nan 4.420 nan 0.000 0.266 9 P C -0.068 177.089 177.300 -0.238 0.000 1.195 9 P CA 0.235 63.154 63.100 -0.301 0.000 0.768 9 P CB 0.654 31.997 31.700 -0.594 0.000 0.838 10 N N -0.030 118.558 118.700 -0.187 0.000 2.961 10 N HA -0.180 4.565 4.740 0.008 0.000 0.223 10 N C 1.103 176.497 175.510 -0.193 0.000 0.866 10 N CA 1.071 54.010 53.050 -0.185 0.000 1.030 10 N CB -1.736 36.620 38.487 -0.217 0.000 1.037 10 N HN 0.401 nan 8.380 nan 0.000 0.608 11 L N 1.818 122.941 121.223 -0.167 0.000 2.275 11 L HA -0.068 4.277 4.340 0.008 0.000 0.215 11 L C 2.128 178.905 176.870 -0.155 0.000 1.119 11 L CA 1.349 56.097 54.840 -0.153 0.000 0.790 11 L CB -0.377 41.631 42.059 -0.085 0.000 0.919 11 L HN 0.366 nan 8.230 nan 0.000 0.443 12 N N -0.299 118.325 118.700 -0.126 0.000 2.453 12 N HA -0.183 4.562 4.740 0.008 0.000 0.183 12 N C 1.437 176.897 175.510 -0.084 0.000 1.041 12 N CA 0.968 53.956 53.050 -0.104 0.000 0.900 12 N CB -0.092 38.359 38.487 -0.061 0.000 0.961 12 N HN 0.317 nan 8.380 nan 0.000 0.443 13 M N 0.720 120.261 119.600 -0.098 0.000 2.561 13 M HA 0.244 4.729 4.480 0.008 0.000 0.238 13 M C 0.618 176.846 176.300 -0.121 0.000 1.131 13 M CA -0.321 54.944 55.300 -0.059 0.000 1.046 13 M CB -0.614 31.943 32.600 -0.072 0.000 1.532 13 M HN 0.072 nan 8.290 nan 0.000 0.497 14 L N 0.506 121.612 121.223 -0.196 0.000 2.543 14 L HA 0.019 4.364 4.340 0.008 0.000 0.285 14 L C 1.636 178.353 176.870 -0.255 0.000 1.236 14 L CA 0.929 55.648 54.840 -0.201 0.000 0.871 14 L CB -0.070 41.871 42.059 -0.197 0.000 1.121 14 L HN 0.644 nan 8.230 nan 0.000 0.501 15 G N 1.155 109.871 108.800 -0.140 0.000 2.674 15 G HA2 -0.406 3.558 3.960 0.008 0.000 0.236 15 G HA3 -0.406 3.558 3.960 0.008 0.000 0.236 15 G C 0.957 175.822 174.900 -0.057 0.000 1.178 15 G CA 0.839 45.868 45.100 -0.118 0.000 0.721 15 G HN 0.873 nan 8.290 nan 0.000 0.515 16 H N 0.315 119.362 119.070 -0.039 0.000 2.390 16 H HA -0.037 4.524 4.556 0.008 0.000 0.298 16 H C 2.572 177.885 175.328 -0.024 0.000 1.106 16 H CA 1.358 57.385 56.048 -0.034 0.000 1.297 16 H CB 0.125 29.863 29.762 -0.041 0.000 1.375 16 H HN 0.287 nan 8.280 nan 0.000 0.509 17 R N 1.020 121.578 120.500 0.097 0.000 2.362 17 R HA 0.005 4.350 4.340 0.008 0.000 0.227 17 R C -0.184 176.137 176.300 0.036 0.000 0.905 17 R CA 0.666 56.797 56.100 0.051 0.000 1.067 17 R CB -0.564 29.756 30.300 0.034 0.000 1.078 17 R HN 0.565 nan 8.270 nan 0.000 0.516 18 D N -0.895 119.524 120.400 0.033 0.000 2.733 18 D HA -0.146 4.499 4.640 0.008 0.000 0.232 18 D C -1.882 174.441 176.300 0.037 0.000 1.161 18 D CA 0.388 54.404 54.000 0.027 0.000 0.653 18 D CB -1.587 39.226 40.800 0.022 0.000 1.052 18 D HN 0.197 nan 8.370 nan 0.000 0.424 19 P HA 0.134 nan 4.420 nan 0.000 0.277 19 P C 0.898 178.254 177.300 0.094 0.000 1.617 19 P CA 0.260 63.399 63.100 0.065 0.000 0.829 19 P CB 0.349 32.084 31.700 0.060 0.000 1.774 20 R N -0.539 119.999 120.500 0.064 0.000 1.195 20 R HA -0.300 4.045 4.340 0.008 0.000 0.014 20 R C 1.154 177.468 176.300 0.024 0.000 0.961 20 R CA 2.368 58.490 56.100 0.037 0.000 1.984 20 R CB -2.288 28.025 30.300 0.023 0.000 0.125 20 R HN 0.151 nan 8.270 nan 0.000 0.732 21 L N -0.771 120.465 121.223 0.021 0.000 2.042 21 L HA -0.037 4.307 4.340 0.008 0.000 0.210 21 L C 2.385 179.118 176.870 -0.229 0.000 1.076 21 L CA 2.312 57.067 54.840 -0.142 0.000 0.749 21 L CB -0.747 41.153 42.059 -0.266 0.000 0.893 21 L HN 0.387 nan 8.230 nan 0.000 0.432 22 Y N -0.601 119.693 120.300 -0.010 0.000 2.476 22 Y HA 0.482 5.036 4.550 0.007 0.000 0.283 22 Y C 1.644 177.539 175.900 -0.010 0.000 1.109 22 Y CA 0.277 58.374 58.100 -0.005 0.000 1.246 22 Y CB -0.112 38.345 38.460 -0.005 0.000 1.068 22 Y HN 0.231 nan 8.280 nan 0.000 0.552 23 G N -0.268 108.601 108.800 0.116 0.000 2.384 23 G HA2 -0.184 3.781 3.960 0.008 0.000 0.204 23 G HA3 -0.184 3.781 3.960 0.008 0.000 0.204 23 G C 0.269 175.189 174.900 0.032 0.000 1.237 23 G CA -0.116 45.017 45.100 0.054 0.000 1.060 23 G HN -0.019 nan 8.290 nan 0.000 0.514 24 M N -0.051 119.554 119.600 0.009 0.000 2.331 24 M HA 0.218 4.703 4.480 0.008 0.000 0.266 24 M C 0.724 177.001 176.300 -0.039 0.000 1.055 24 M CA 0.449 55.744 55.300 -0.009 0.000 1.048 24 M CB 1.027 33.626 32.600 -0.002 0.000 1.460 24 M HN 0.288 nan 8.290 nan 0.000 0.519 25 V N 1.883 121.770 119.914 -0.046 0.000 2.530 25 V HA 0.170 4.295 4.120 0.008 0.000 0.282 25 V C 0.858 176.862 176.094 -0.151 0.000 1.048 25 V CA -0.674 61.577 62.300 -0.082 0.000 0.997 25 V CB 0.592 32.377 31.823 -0.063 0.000 0.987 25 V HN 0.402 nan 8.190 nan 0.000 0.477 26 T N 1.944 116.374 114.554 -0.207 0.000 2.816 26 T HA 0.333 4.688 4.350 0.008 0.000 0.282 26 T C 0.921 175.417 174.700 -0.339 0.000 0.993 26 T CA -0.455 61.448 62.100 -0.328 0.000 0.994 26 T CB 1.063 69.691 68.868 -0.399 0.000 1.025 26 T HN 0.353 nan 8.240 nan 0.000 0.529 27 L N 0.702 121.689 121.223 -0.392 0.000 2.046 27 L HA 0.003 4.348 4.340 0.008 0.000 0.208 27 L C 2.125 178.578 176.870 -0.695 0.000 1.077 27 L CA 1.876 56.402 54.840 -0.523 0.000 0.747 27 L CB -1.031 40.772 42.059 -0.427 0.000 0.896 27 L HN 0.728 nan 8.230 nan 0.000 0.432 28 D N -0.778 119.368 120.400 -0.424 0.000 2.104 28 D HA -0.239 4.405 4.640 0.008 0.000 0.194 28 D C 2.153 178.275 176.300 -0.296 0.000 0.994 28 D CA 1.395 55.207 54.000 -0.314 0.000 0.830 28 D CB -0.145 40.568 40.800 -0.144 0.000 0.959 28 D HN 0.509 nan 8.370 nan 0.000 0.452 29 Q N 0.027 119.679 119.800 -0.246 0.000 2.135 29 Q HA -0.101 4.244 4.340 0.008 0.000 0.204 29 Q C 2.493 178.367 176.000 -0.209 0.000 0.981 29 Q CA 0.716 56.412 55.803 -0.179 0.000 0.856 29 Q CB -0.025 28.632 28.738 -0.136 0.000 0.902 29 Q HN 0.379 nan 8.270 nan 0.000 0.425 30 I N -0.150 120.221 120.570 -0.333 0.000 2.179 30 I HA -0.303 3.872 4.170 0.008 0.000 0.242 30 I C 1.893 177.824 176.117 -0.310 0.000 1.088 30 I CA 1.488 62.577 61.300 -0.352 0.000 1.357 30 I CB -0.386 37.296 38.000 -0.529 0.000 1.051 30 I HN 0.331 nan 8.210 nan 0.000 0.409 31 H N 0.159 118.951 119.070 -0.462 0.000 2.389 31 H HA -0.140 4.421 4.556 0.008 0.000 0.299 31 H C 2.151 177.276 175.328 -0.339 0.000 1.081 31 H CA 0.994 56.614 56.048 -0.714 0.000 1.345 31 H CB 0.082 28.946 29.762 -1.496 0.000 1.393 31 H HN 0.370 nan 8.280 nan 0.000 0.520 32 E N 0.931 121.067 120.200 -0.108 0.000 2.051 32 E HA -0.144 4.211 4.350 0.008 0.000 0.192 32 E C 2.134 178.761 176.600 0.044 0.000 0.991 32 E CA 0.943 57.338 56.400 -0.008 0.000 0.799 32 E CB -0.002 29.685 29.700 -0.023 0.000 0.748 32 E HN 0.419 nan 8.360 nan 0.000 0.449 33 I N 0.711 121.291 120.570 0.016 0.000 2.236 33 I HA -0.369 3.805 4.170 0.008 0.000 0.249 33 I C 2.386 178.584 176.117 0.136 0.000 1.102 33 I CA 1.223 62.560 61.300 0.062 0.000 1.365 33 I CB -0.280 37.736 38.000 0.026 0.000 1.051 33 I HN 0.258 nan 8.210 nan 0.000 0.420 34 M N -0.469 119.218 119.600 0.145 0.000 2.099 34 M HA -0.203 4.282 4.480 0.008 0.000 0.262 34 M C 2.418 178.891 176.300 0.288 0.000 1.067 34 M CA 1.584 57.026 55.300 0.237 0.000 1.124 34 M CB -0.457 32.331 32.600 0.314 0.000 1.353 34 M HN 0.232 nan 8.290 nan 0.000 0.410 35 Q N -0.299 119.662 119.800 0.268 0.000 2.030 35 Q HA -0.147 4.198 4.340 0.008 0.000 0.204 35 Q C 2.075 178.176 176.000 0.168 0.000 0.986 35 Q CA 2.031 57.965 55.803 0.218 0.000 0.843 35 Q CB -1.040 27.816 28.738 0.195 0.000 0.904 35 Q HN 0.495 nan 8.270 nan 0.000 0.420 36 T N 1.531 116.176 114.554 0.151 0.000 2.624 36 T HA -0.192 4.162 4.350 0.008 0.000 0.268 36 T C 1.501 176.287 174.700 0.143 0.000 1.041 36 T CA 1.563 63.736 62.100 0.121 0.000 1.159 36 T CB -0.511 68.423 68.868 0.110 0.000 0.863 36 T HN 0.267 nan 8.240 nan 0.000 0.434 37 F N 1.299 121.284 119.950 0.058 0.000 2.161 37 F HA -0.134 4.399 4.527 0.009 0.000 0.300 37 F C 2.232 178.061 175.800 0.048 0.000 1.089 37 F CA 0.807 58.838 58.000 0.052 0.000 1.282 37 F CB -0.367 38.670 39.000 0.062 0.000 1.010 37 F HN -0.076 nan 8.300 nan 0.000 0.485 38 V N 0.565 120.599 119.914 0.200 0.000 2.307 38 V HA -0.296 3.829 4.120 0.008 0.000 0.245 38 V C 2.368 178.458 176.094 -0.005 0.000 1.045 38 V CA 2.140 64.501 62.300 0.101 0.000 1.024 38 V CB -0.593 31.314 31.823 0.141 0.000 0.651 38 V HN 0.266 nan 8.190 nan 0.000 0.449 39 K N -0.335 120.071 120.400 0.010 0.000 1.984 39 K HA -0.141 4.184 4.320 0.008 0.000 0.209 39 K C 2.006 178.568 176.600 -0.063 0.000 1.046 39 K CA 1.110 57.389 56.287 -0.014 0.000 0.934 39 K CB -0.317 32.190 32.500 0.011 0.000 0.717 39 K HN 0.354 nan 8.250 nan 0.000 0.438 40 Q N -0.231 119.517 119.800 -0.086 0.000 2.576 40 Q HA -0.086 4.259 4.340 0.008 0.000 0.218 40 Q C 1.399 177.278 176.000 -0.202 0.000 0.983 40 Q CA 1.073 56.802 55.803 -0.123 0.000 0.920 40 Q CB -0.044 28.626 28.738 -0.113 0.000 0.973 40 Q HN 0.516 nan 8.270 nan 0.000 0.528 41 G N -0.584 108.076 108.800 -0.234 0.000 3.215 41 G HA2 -0.010 3.955 3.960 0.008 0.000 0.236 41 G HA3 -0.010 3.955 3.960 0.008 0.000 0.236 41 G C 0.385 175.205 174.900 -0.133 0.000 1.029 41 G CA -0.384 44.569 45.100 -0.245 0.000 0.909 41 G HN 0.195 nan 8.290 nan 0.000 0.543 42 N N -0.288 118.355 118.700 -0.095 0.000 2.741 42 N HA -0.130 4.614 4.740 0.008 0.000 0.251 42 N C 0.303 175.793 175.510 -0.033 0.000 1.112 42 N CA 0.540 53.560 53.050 -0.050 0.000 0.750 42 N CB -1.278 37.185 38.487 -0.041 0.000 1.119 42 N HN 0.367 nan 8.380 nan 0.000 0.561 43 L N 0.584 121.785 121.223 -0.037 0.000 2.483 43 L HA 0.059 4.403 4.340 0.008 0.000 0.276 43 L C 1.171 178.048 176.870 0.012 0.000 1.213 43 L CA 0.206 55.044 54.840 -0.003 0.000 0.843 43 L CB 0.247 42.319 42.059 0.023 0.000 1.107 43 L HN -0.012 nan 8.230 nan 0.000 0.487 44 D N 2.321 122.731 120.400 0.017 0.000 2.741 44 D HA 0.324 4.969 4.640 0.008 0.000 0.233 44 D C -1.123 175.189 176.300 0.020 0.000 1.160 44 D CA 0.000 54.009 54.000 0.014 0.000 1.003 44 D CB 0.208 41.014 40.800 0.010 0.000 1.064 44 D HN 0.126 nan 8.370 nan 0.000 0.503 45 V N 2.105 122.035 119.914 0.026 0.000 2.623 45 V HA 0.349 4.474 4.120 0.008 0.000 0.304 45 V C -0.362 175.743 176.094 0.018 0.000 1.054 45 V CA -0.955 61.363 62.300 0.030 0.000 0.882 45 V CB 2.023 33.877 31.823 0.052 0.000 1.002 45 V HN 0.197 nan 8.190 nan 0.000 0.424 46 E N 4.824 125.026 120.200 0.004 0.000 2.156 46 E HA 0.636 4.990 4.350 0.008 0.000 0.279 46 E C -1.060 175.508 176.600 -0.053 0.000 0.965 46 E CA -0.392 55.998 56.400 -0.017 0.000 0.789 46 E CB 1.871 31.561 29.700 -0.017 0.000 1.098 46 E HN 0.518 nan 8.360 nan 0.000 0.397 47 L N 2.407 123.542 121.223 -0.148 0.000 2.307 47 L HA 0.405 4.750 4.340 0.008 0.000 0.282 47 L C 0.252 176.831 176.870 -0.484 0.000 1.051 47 L CA -0.547 54.068 54.840 -0.376 0.000 0.804 47 L CB 1.146 42.829 42.059 -0.626 0.000 1.197 47 L HN 0.537 nan 8.230 nan 0.000 0.431 48 E N 2.628 122.564 120.200 -0.440 0.000 2.176 48 E HA 0.406 4.760 4.350 0.008 0.000 0.267 48 E C -1.640 174.682 176.600 -0.463 0.000 0.893 48 E CA -0.664 55.547 56.400 -0.315 0.000 0.761 48 E CB 1.384 31.079 29.700 -0.008 0.000 1.133 48 E HN 0.252 nan 8.360 nan 0.000 0.409 49 F N 3.776 123.684 119.950 -0.070 0.000 2.421 49 F HA 0.491 5.023 4.527 0.007 0.000 0.337 49 F C -0.230 175.607 175.800 0.061 0.000 1.105 49 F CA -0.788 57.108 58.000 -0.173 0.000 1.049 49 F CB 0.971 39.669 39.000 -0.504 0.000 1.139 49 F HN 0.327 nan 8.300 nan 0.000 0.479 50 F N 3.625 123.631 119.950 0.093 0.000 2.573 50 F HA 0.405 4.937 4.527 0.007 0.000 0.316 50 F C -1.293 174.578 175.800 0.118 0.000 1.148 50 F CA -0.532 57.521 58.000 0.088 0.000 0.940 50 F CB 1.438 40.459 39.000 0.035 0.000 1.214 50 F HN 0.378 nan 8.300 nan 0.000 0.448 51 Q N 4.378 123.830 119.800 -0.580 0.000 2.353 51 Q HA 0.551 4.896 4.340 0.008 0.000 0.268 51 Q C -1.565 174.014 176.000 -0.702 0.000 1.045 51 Q CA -0.219 55.312 55.803 -0.454 0.000 0.811 51 Q CB 2.337 30.979 28.738 -0.159 0.000 1.305 51 Q HN 0.891 nan 8.270 nan 0.000 0.447 52 T N 2.108 116.417 114.554 -0.408 0.000 2.868 52 T HA 0.451 4.806 4.350 0.008 0.000 0.306 52 T C -0.365 174.363 174.700 0.048 0.000 1.224 52 T CA -0.435 61.571 62.100 -0.156 0.000 1.012 52 T CB 0.916 69.746 68.868 -0.064 0.000 1.221 52 T HN 0.571 nan 8.240 nan 0.000 0.499 53 N N 1.126 119.924 118.700 0.162 0.000 2.236 53 N HA 0.244 4.988 4.740 0.008 0.000 0.196 53 N C -0.899 174.675 175.510 0.107 0.000 1.114 53 N CA 0.102 53.174 53.050 0.036 0.000 0.859 53 N CB 0.139 38.561 38.487 -0.109 0.000 0.982 53 N HN 0.449 nan 8.380 nan 0.000 0.493 54 F N 1.087 121.167 119.950 0.216 0.000 2.404 54 F HA 0.241 4.773 4.527 0.009 0.000 0.354 54 F C 1.808 177.732 175.800 0.207 0.000 1.122 54 F CA -0.973 57.154 58.000 0.212 0.000 1.080 54 F CB 1.442 40.520 39.000 0.130 0.000 1.131 54 F HN -0.052 nan 8.300 nan 0.000 0.471 55 E N 2.733 122.999 120.200 0.110 0.000 2.114 55 E HA -0.222 4.133 4.350 0.008 0.000 0.199 55 E C 2.212 178.815 176.600 0.004 0.000 1.008 55 E CA 1.697 57.933 56.400 -0.274 0.000 0.810 55 E CB -0.093 29.200 29.700 -0.679 0.000 0.739 55 E HN 0.961 nan 8.360 nan 0.000 0.456 56 G N 0.159 109.018 108.800 0.098 0.000 2.432 56 G HA2 -0.267 3.697 3.960 0.008 0.000 0.219 56 G HA3 -0.267 3.697 3.960 0.008 0.000 0.219 56 G C 1.355 176.325 174.900 0.116 0.000 1.135 56 G CA 0.785 45.939 45.100 0.090 0.000 0.767 56 G HN 0.299 nan 8.290 nan 0.000 0.550 57 E N -0.158 120.167 120.200 0.209 0.000 2.072 57 E HA -0.002 4.353 4.350 0.008 0.000 0.190 57 E C 2.504 179.274 176.600 0.284 0.000 0.982 57 E CA 0.351 56.894 56.400 0.238 0.000 0.803 57 E CB -0.103 29.806 29.700 0.347 0.000 0.755 57 E HN 0.490 nan 8.360 nan 0.000 0.453 58 I N 0.871 121.619 120.570 0.298 0.000 2.151 58 I HA -0.329 3.846 4.170 0.008 0.000 0.243 58 I C 2.249 178.443 176.117 0.129 0.000 1.080 58 I CA 1.203 62.653 61.300 0.250 0.000 1.339 58 I CB -0.353 37.790 38.000 0.237 0.000 1.039 58 I HN 0.158 nan 8.210 nan 0.000 0.409 59 I N 0.527 121.146 120.570 0.080 0.000 2.179 59 I HA -0.306 3.868 4.170 0.008 0.000 0.242 59 I C 2.157 178.285 176.117 0.019 0.000 1.088 59 I CA 1.435 62.755 61.300 0.034 0.000 1.357 59 I CB -0.596 37.410 38.000 0.009 0.000 1.051 59 I HN 0.217 nan 8.210 nan 0.000 0.409 60 D N 0.932 121.343 120.400 0.019 0.000 2.116 60 D HA -0.215 4.430 4.640 0.008 0.000 0.193 60 D C 2.132 178.403 176.300 -0.049 0.000 0.998 60 D CA 1.405 55.396 54.000 -0.015 0.000 0.836 60 D CB -0.157 40.630 40.800 -0.022 0.000 0.951 60 D HN 0.071 nan 8.370 nan 0.000 0.449 61 K N 0.254 120.614 120.400 -0.066 0.000 2.057 61 K HA 0.047 4.372 4.320 0.008 0.000 0.206 61 K C 2.126 178.672 176.600 -0.089 0.000 1.050 61 K CA 0.444 56.641 56.287 -0.150 0.000 0.935 61 K CB -0.411 31.943 32.500 -0.244 0.000 0.715 61 K HN 0.151 nan 8.250 nan 0.000 0.439 62 I N 0.749 121.299 120.570 -0.034 0.000 2.151 62 I HA -0.392 3.783 4.170 0.008 0.000 0.243 62 I C 2.318 178.424 176.117 -0.019 0.000 1.080 62 I CA 1.498 62.783 61.300 -0.025 0.000 1.339 62 I CB -0.292 37.710 38.000 0.004 0.000 1.039 62 I HN 0.292 nan 8.210 nan 0.000 0.409 63 Q N 0.458 120.249 119.800 -0.014 0.000 2.084 63 Q HA -0.245 4.100 4.340 0.008 0.000 0.202 63 Q C 2.060 178.058 176.000 -0.003 0.000 0.978 63 Q CA 1.594 57.393 55.803 -0.007 0.000 0.844 63 Q CB -0.147 28.585 28.738 -0.009 0.000 0.898 63 Q HN 0.540 nan 8.270 nan 0.000 0.426 64 E N 0.270 120.461 120.200 -0.016 0.000 2.338 64 E HA -0.136 4.219 4.350 0.008 0.000 0.197 64 E C 1.965 178.603 176.600 0.064 0.000 1.007 64 E CA 1.011 57.412 56.400 0.002 0.000 0.849 64 E CB 0.008 29.690 29.700 -0.030 0.000 0.774 64 E HN 0.254 nan 8.360 nan 0.000 0.506 65 S N -0.148 115.587 115.700 0.058 0.000 2.481 65 S HA -0.063 4.412 4.470 0.008 0.000 0.231 65 S C 1.972 176.646 174.600 0.123 0.000 0.996 65 S CA 0.405 58.697 58.200 0.154 0.000 0.942 65 S CB -0.031 63.173 63.200 0.007 0.000 0.768 65 S HN 0.051 nan 8.310 nan 0.000 0.520 66 V N 2.152 122.102 119.914 0.060 0.000 2.229 66 V HA 0.000 4.125 4.120 0.008 0.000 0.243 66 V C 2.969 179.084 176.094 0.036 0.000 1.042 66 V CA 2.000 64.325 62.300 0.041 0.000 1.000 66 V CB -1.590 30.246 31.823 0.022 0.000 0.637 66 V HN 0.638 nan 8.190 nan 0.000 0.446 67 G N 0.164 108.979 108.800 0.025 0.000 2.470 67 G HA2 -0.161 3.804 3.960 0.008 0.000 0.220 67 G HA3 -0.161 3.804 3.960 0.008 0.000 0.220 67 G C 1.039 175.940 174.900 0.002 0.000 1.121 67 G CA 1.006 46.112 45.100 0.010 0.000 0.766 67 G HN 0.647 nan 8.290 nan 0.000 0.553 68 S N 0.613 116.322 115.700 0.015 0.000 2.652 68 S HA 0.245 4.720 4.470 0.008 0.000 0.267 68 S C 0.670 175.233 174.600 -0.062 0.000 1.201 68 S CA 0.212 58.386 58.200 -0.043 0.000 0.996 68 S CB 1.125 64.277 63.200 -0.079 0.000 1.054 68 S HN 0.237 nan 8.310 nan 0.000 0.561 69 D N -0.741 119.560 120.400 -0.166 0.000 2.676 69 D HA 0.069 4.714 4.640 0.008 0.000 0.239 69 D C -0.802 175.381 176.300 -0.195 0.000 1.213 69 D CA -0.214 53.693 54.000 -0.154 0.000 0.835 69 D CB -1.011 39.682 40.800 -0.177 0.000 1.009 69 D HN 0.577 nan 8.370 nan 0.000 0.479 70 Y N 1.044 121.328 120.300 -0.027 0.000 2.350 70 Y HA 0.120 4.676 4.550 0.009 0.000 0.340 70 Y C 1.655 177.544 175.900 -0.018 0.000 1.006 70 Y CA -0.642 57.441 58.100 -0.028 0.000 1.166 70 Y CB 1.443 39.883 38.460 -0.034 0.000 1.168 70 Y HN -0.090 nan 8.280 nan 0.000 0.502 71 E N 2.487 122.792 120.200 0.175 0.000 2.190 71 E HA 0.133 4.488 4.350 0.008 0.000 0.191 71 E C 0.757 177.402 176.600 0.075 0.000 0.978 71 E CA 0.409 56.864 56.400 0.093 0.000 0.839 71 E CB 0.538 30.277 29.700 0.066 0.000 0.787 71 E HN 0.834 nan 8.360 nan 0.000 0.473 72 G N 0.440 109.283 108.800 0.071 0.000 2.623 72 G HA2 0.576 4.540 3.960 0.008 0.000 0.290 72 G HA3 0.576 4.540 3.960 0.008 0.000 0.290 72 G C -1.462 173.432 174.900 -0.009 0.000 1.437 72 G CA -0.782 44.336 45.100 0.031 0.000 0.798 72 G HN -0.037 nan 8.290 nan 0.000 0.488 73 I N 0.368 120.927 120.570 -0.018 0.000 2.498 73 I HA 0.460 4.635 4.170 0.008 0.000 0.290 73 I C -0.640 175.473 176.117 -0.007 0.000 1.032 73 I CA -0.743 60.534 61.300 -0.038 0.000 1.073 73 I CB 2.325 40.300 38.000 -0.043 0.000 1.251 73 I HN 0.211 nan 8.210 nan 0.000 0.426 74 I N 6.857 127.432 120.570 0.009 0.000 2.378 74 I HA 0.509 4.684 4.170 0.008 0.000 0.291 74 I C -0.654 175.504 176.117 0.069 0.000 0.992 74 I CA -0.485 60.839 61.300 0.040 0.000 1.154 74 I CB 1.911 39.965 38.000 0.090 0.000 1.315 74 I HN 0.443 nan 8.210 nan 0.000 0.448 75 I N 6.496 127.086 120.570 0.034 0.000 2.569 75 I HA 0.395 4.570 4.170 0.008 0.000 0.290 75 I C -1.380 174.726 176.117 -0.017 0.000 1.088 75 I CA -0.450 60.880 61.300 0.050 0.000 1.047 75 I CB 1.873 39.899 38.000 0.043 0.000 1.237 75 I HN 0.502 nan 8.210 nan 0.000 0.421 76 N N 8.665 127.391 118.700 0.043 0.000 2.626 76 N HA 0.470 5.215 4.740 0.008 0.000 0.242 76 N C -2.413 173.113 175.510 0.028 0.000 1.005 76 N CA -2.386 50.638 53.050 -0.043 0.000 0.905 76 N CB 1.732 40.259 38.487 0.066 0.000 1.128 76 N HN 0.281 nan 8.380 nan 0.000 0.512 77 P HA 0.148 nan 4.420 nan 0.000 0.242 77 P C 0.769 178.098 177.300 0.049 0.000 1.197 77 P CA 0.386 63.550 63.100 0.106 0.000 0.765 77 P CB -0.064 31.722 31.700 0.145 0.000 0.936 78 G N 0.896 109.717 108.800 0.035 0.000 2.574 78 G HA2 -0.333 3.632 3.960 0.008 0.000 0.282 78 G HA3 -0.333 3.632 3.960 0.008 0.000 0.282 78 G C 1.233 176.091 174.900 -0.069 0.000 1.257 78 G CA 0.213 45.308 45.100 -0.007 0.000 0.956 78 G HN 0.311 nan 8.290 nan 0.000 0.560 79 A N -1.337 121.409 122.820 -0.124 0.000 2.186 79 A HA 0.254 4.579 4.320 0.008 0.000 0.219 79 A C 2.076 179.680 177.584 0.032 0.000 1.159 79 A CA 2.407 54.443 52.037 -0.002 0.000 0.680 79 A CB -0.458 18.553 19.000 0.017 0.000 0.787 79 A HN 0.805 nan 8.150 nan 0.000 0.467 80 F N 0.644 120.596 119.950 0.003 0.000 2.502 80 F HA -0.048 4.483 4.527 0.006 0.000 0.298 80 F C 2.479 178.272 175.800 -0.012 0.000 1.111 80 F CA 0.499 58.512 58.000 0.020 0.000 1.445 80 F CB -1.044 37.978 39.000 0.036 0.000 1.081 80 F HN 0.162 nan 8.300 nan 0.000 0.558 81 S N -0.663 115.044 115.700 0.011 0.000 2.387 81 S HA -0.228 4.247 4.470 0.008 0.000 0.230 81 S C 1.680 176.262 174.600 -0.030 0.000 1.035 81 S CA 1.693 59.853 58.200 -0.068 0.000 1.014 81 S CB -0.546 62.525 63.200 -0.215 0.000 0.836 81 S HN 0.494 nan 8.310 nan 0.000 0.466 82 H N 0.497 119.701 119.070 0.222 0.000 2.544 82 H HA 0.142 4.703 4.556 0.009 0.000 0.269 82 H C 2.279 177.768 175.328 0.268 0.000 0.970 82 H CA 1.622 57.758 56.048 0.146 0.000 1.219 82 H CB -0.352 29.498 29.762 0.146 0.000 1.421 82 H HN 0.647 nan 8.280 nan 0.000 0.555 83 T N -3.194 111.623 114.554 0.439 0.000 2.955 83 T HA 0.091 4.446 4.350 0.008 0.000 0.251 83 T C 1.120 175.990 174.700 0.283 0.000 1.002 83 T CA -0.101 62.243 62.100 0.408 0.000 0.970 83 T CB -0.038 69.002 68.868 0.285 0.000 1.091 83 T HN 0.052 nan 8.240 nan 0.000 0.495 84 S N 1.198 117.043 115.700 0.242 0.000 2.955 84 S HA 0.412 4.886 4.470 0.008 0.000 0.294 84 S C 1.139 175.703 174.600 -0.060 0.000 1.198 84 S CA -0.723 57.493 58.200 0.027 0.000 1.008 84 S CB -0.898 62.283 63.200 -0.031 0.000 1.279 84 S HN 0.422 nan 8.310 nan 0.000 0.508 85 I N 3.766 124.168 120.570 -0.279 0.000 2.264 85 I HA -0.179 3.996 4.170 0.008 0.000 0.248 85 I C 2.723 178.753 176.117 -0.146 0.000 1.111 85 I CA 1.363 62.465 61.300 -0.329 0.000 1.382 85 I CB -0.506 37.255 38.000 -0.397 0.000 1.060 85 I HN 0.702 nan 8.210 nan 0.000 0.418 86 A N 1.246 123.992 122.820 -0.122 0.000 1.883 86 A HA -0.203 4.121 4.320 0.008 0.000 0.217 86 A C 2.318 179.871 177.584 -0.051 0.000 1.186 86 A CA 1.773 53.759 52.037 -0.084 0.000 0.624 86 A CB -0.898 18.046 19.000 -0.093 0.000 0.822 86 A HN 0.412 nan 8.150 nan 0.000 0.444 87 I N -0.402 120.143 120.570 -0.042 0.000 2.315 87 I HA -0.241 3.934 4.170 0.008 0.000 0.248 87 I C 2.939 179.070 176.117 0.023 0.000 1.117 87 I CA 0.832 62.134 61.300 0.003 0.000 1.404 87 I CB -0.332 37.688 38.000 0.035 0.000 1.071 87 I HN 0.367 nan 8.210 nan 0.000 0.419 88 A N 0.776 123.612 122.820 0.026 0.000 1.883 88 A HA -0.259 4.066 4.320 0.008 0.000 0.217 88 A C 1.965 179.562 177.584 0.021 0.000 1.186 88 A CA 2.219 54.283 52.037 0.046 0.000 0.624 88 A CB -0.625 18.415 19.000 0.065 0.000 0.822 88 A HN 0.326 nan 8.150 nan 0.000 0.444 89 D N -0.015 120.382 120.400 -0.006 0.000 2.097 89 D HA -0.055 4.589 4.640 0.008 0.000 0.195 89 D C 2.281 178.582 176.300 0.001 0.000 0.989 89 D CA 1.572 55.568 54.000 -0.007 0.000 0.827 89 D CB -0.564 40.222 40.800 -0.023 0.000 0.966 89 D HN 0.413 nan 8.370 nan 0.000 0.456 90 A N 0.826 123.646 122.820 0.000 0.000 1.892 90 A HA -0.206 4.119 4.320 0.008 0.000 0.218 90 A C 2.403 179.995 177.584 0.013 0.000 1.188 90 A CA 1.258 53.298 52.037 0.006 0.000 0.631 90 A CB -0.888 18.116 19.000 0.007 0.000 0.822 90 A HN 0.234 nan 8.150 nan 0.000 0.447 91 I N -1.309 119.274 120.570 0.021 0.000 2.208 91 I HA -0.307 3.867 4.170 0.008 0.000 0.245 91 I C 2.741 178.871 176.117 0.022 0.000 1.097 91 I CA 1.754 63.068 61.300 0.024 0.000 1.363 91 I CB -0.241 37.780 38.000 0.034 0.000 1.051 91 I HN 0.355 nan 8.210 nan 0.000 0.413 92 M N 0.183 119.795 119.600 0.021 0.000 2.213 92 M HA -0.173 4.311 4.480 0.008 0.000 0.263 92 M C 1.754 178.063 176.300 0.015 0.000 1.062 92 M CA 1.607 56.919 55.300 0.020 0.000 1.105 92 M CB -0.087 32.525 32.600 0.019 0.000 1.385 92 M HN 0.278 nan 8.290 nan 0.000 0.417 93 L N -2.888 118.342 121.223 0.012 0.000 2.592 93 L HA 0.424 4.768 4.340 0.008 0.000 0.227 93 L C 1.889 178.766 176.870 0.012 0.000 1.127 93 L CA 0.528 55.374 54.840 0.011 0.000 0.884 93 L CB -1.316 40.746 42.059 0.006 0.000 1.065 93 L HN -0.009 nan 8.230 nan 0.000 0.457 94 A N 0.885 123.714 122.820 0.014 0.000 2.067 94 A HA 0.269 4.594 4.320 0.008 0.000 0.219 94 A C 1.936 179.531 177.584 0.019 0.000 1.158 94 A CA 0.648 52.694 52.037 0.015 0.000 0.661 94 A CB -1.263 17.745 19.000 0.013 0.000 0.801 94 A HN 0.841 nan 8.150 nan 0.000 0.452 95 G N 0.108 108.919 108.800 0.019 0.000 2.395 95 G HA2 -0.285 3.680 3.960 0.008 0.000 0.300 95 G HA3 -0.285 3.680 3.960 0.008 0.000 0.300 95 G C 0.028 174.944 174.900 0.026 0.000 0.998 95 G CA 1.155 46.268 45.100 0.022 0.000 1.046 95 G HN 1.230 nan 8.290 nan 0.000 0.513 96 K N -2.019 118.396 120.400 0.025 0.000 2.642 96 K HA 0.581 4.905 4.320 0.008 0.000 0.290 96 K C -3.440 173.174 176.600 0.023 0.000 1.006 96 K CA -2.147 54.157 56.287 0.028 0.000 0.869 96 K CB 0.879 33.401 32.500 0.036 0.000 1.499 96 K HN -0.090 nan 8.250 nan 0.000 0.403 97 P HA 0.106 nan 4.420 nan 0.000 0.267 97 P C -0.990 176.318 177.300 0.013 0.000 1.209 97 P CA -0.409 62.702 63.100 0.018 0.000 0.763 97 P CB 0.673 32.385 31.700 0.019 0.000 0.816 98 V N 5.232 125.152 119.914 0.011 0.000 2.540 98 V HA 0.446 4.570 4.120 0.008 0.000 0.302 98 V C 0.192 176.288 176.094 0.003 0.000 1.035 98 V CA -0.498 61.807 62.300 0.007 0.000 0.873 98 V CB 1.697 33.527 31.823 0.011 0.000 0.992 98 V HN 0.373 nan 8.190 nan 0.000 0.428 99 I N 3.369 123.936 120.570 -0.006 0.000 2.406 99 I HA 0.459 4.634 4.170 0.008 0.000 0.290 99 I C -0.036 176.053 176.117 -0.047 0.000 0.999 99 I CA -0.412 60.876 61.300 -0.021 0.000 1.124 99 I CB 2.021 40.006 38.000 -0.026 0.000 1.289 99 I HN 0.677 nan 8.210 nan 0.000 0.441 100 E N 5.809 125.972 120.200 -0.062 0.000 2.197 100 E HA 0.544 4.899 4.350 0.008 0.000 0.281 100 E C -1.502 174.960 176.600 -0.230 0.000 0.995 100 E CA -0.546 55.773 56.400 -0.134 0.000 0.808 100 E CB 1.530 31.178 29.700 -0.087 0.000 1.093 100 E HN 0.362 nan 8.360 nan 0.000 0.394 101 V N 4.991 124.673 119.914 -0.386 0.000 2.628 101 V HA 0.370 4.495 4.120 0.008 0.000 0.306 101 V C -0.628 175.090 176.094 -0.626 0.000 1.045 101 V CA -0.797 61.224 62.300 -0.465 0.000 0.905 101 V CB 1.847 33.237 31.823 -0.721 0.000 0.997 101 V HN 0.713 nan 8.190 nan 0.000 0.436 102 H N 4.192 123.194 119.070 -0.113 0.000 2.667 102 H HA 0.435 4.996 4.556 0.009 0.000 0.353 102 H C 0.478 175.793 175.328 -0.022 0.000 1.072 102 H CA -0.581 55.446 56.048 -0.036 0.000 1.214 102 H CB 2.388 32.151 29.762 0.001 0.000 1.600 102 H HN 0.446 nan 8.280 nan 0.000 0.527 103 L N 1.332 122.655 121.223 0.167 0.000 1.989 103 L HA -0.138 4.206 4.340 0.008 0.000 0.211 103 L C 1.454 178.353 176.870 0.049 0.000 1.071 103 L CA 1.703 56.630 54.840 0.146 0.000 0.749 103 L CB -0.300 41.896 42.059 0.229 0.000 0.890 103 L HN 0.592 nan 8.230 nan 0.000 0.431 104 T N -3.130 111.429 114.554 0.008 0.000 2.927 104 T HA 0.168 4.522 4.350 0.008 0.000 0.281 104 T C 0.157 174.787 174.700 -0.117 0.000 0.998 104 T CA -0.829 61.197 62.100 -0.122 0.000 1.019 104 T CB 1.256 69.972 68.868 -0.254 0.000 1.061 104 T HN -0.023 nan 8.240 nan 0.000 0.518 105 N N 1.484 120.081 118.700 -0.171 0.000 2.508 105 N HA 0.071 4.816 4.740 0.008 0.000 0.253 105 N C 1.306 176.710 175.510 -0.176 0.000 1.145 105 N CA -0.894 52.051 53.050 -0.175 0.000 0.973 105 N CB -0.406 37.963 38.487 -0.196 0.000 1.305 105 N HN 0.755 nan 8.380 nan 0.000 0.506 106 I N 0.018 120.475 120.570 -0.188 0.000 2.916 106 I HA -0.154 4.021 4.170 0.008 0.000 0.267 106 I C 1.278 177.279 176.117 -0.194 0.000 1.263 106 I CA 0.713 61.886 61.300 -0.212 0.000 1.471 106 I CB 0.011 37.855 38.000 -0.260 0.000 1.089 106 I HN 0.293 nan 8.210 nan 0.000 0.468 107 Q N 2.055 121.759 119.800 -0.159 0.000 2.224 107 Q HA -0.019 4.326 4.340 0.008 0.000 0.203 107 Q C 2.009 177.919 176.000 -0.150 0.000 0.970 107 Q CA 1.623 57.343 55.803 -0.139 0.000 0.865 107 Q CB -0.053 28.619 28.738 -0.110 0.000 0.922 107 Q HN 0.753 nan 8.270 nan 0.000 0.445 108 A N 0.552 123.276 122.820 -0.160 0.000 2.460 108 A HA 0.201 4.525 4.320 0.008 0.000 0.258 108 A C 0.577 178.057 177.584 -0.174 0.000 1.300 108 A CA -0.218 51.728 52.037 -0.152 0.000 0.913 108 A CB 0.188 19.103 19.000 -0.141 0.000 1.031 108 A HN 0.050 nan 8.150 nan 0.000 0.512 109 R N -0.405 119.967 120.500 -0.214 0.000 3.173 109 R HA 0.468 4.813 4.340 0.008 0.000 0.225 109 R C -0.649 175.459 176.300 -0.321 0.000 1.587 109 R CA -1.014 54.933 56.100 -0.255 0.000 1.033 109 R CB 0.204 30.339 30.300 -0.274 0.000 1.804 109 R HN 0.265 nan 8.270 nan 0.000 0.526 110 E N 1.230 121.158 120.200 -0.453 0.000 2.458 110 E HA -0.151 4.204 4.350 0.008 0.000 0.264 110 E C 0.615 176.871 176.600 -0.573 0.000 1.097 110 E CA 0.245 56.292 56.400 -0.589 0.000 0.973 110 E CB 0.388 29.440 29.700 -1.080 0.000 0.963 110 E HN 0.439 nan 8.360 nan 0.000 0.451 111 E N 1.401 121.372 120.200 -0.383 0.000 2.085 111 E HA -0.226 4.129 4.350 0.008 0.000 0.194 111 E C 1.397 177.854 176.600 -0.237 0.000 0.994 111 E CA 1.669 57.930 56.400 -0.233 0.000 0.801 111 E CB -0.248 29.396 29.700 -0.094 0.000 0.743 111 E HN 0.649 nan 8.360 nan 0.000 0.453 112 F N -0.736 119.133 119.950 -0.135 0.000 2.494 112 F HA 0.100 4.627 4.527 -0.001 0.000 0.298 112 F C 1.646 177.245 175.800 -0.335 0.000 1.106 112 F CA 0.672 58.579 58.000 -0.156 0.000 1.452 112 F CB -0.318 38.627 39.000 -0.091 0.000 1.085 112 F HN -0.108 nan 8.300 nan 0.000 0.569 113 R N 0.341 120.454 120.500 -0.645 0.000 2.334 113 R HA 0.154 4.498 4.340 0.008 0.000 0.212 113 R C 1.744 177.716 176.300 -0.547 0.000 0.897 113 R CA 0.012 55.531 56.100 -0.969 0.000 1.056 113 R CB 0.028 29.869 30.300 -0.765 0.000 1.046 113 R HN 0.310 nan 8.270 nan 0.000 0.513 114 K N 0.778 120.985 120.400 -0.321 0.000 2.062 114 K HA -0.061 4.263 4.320 0.008 0.000 0.205 114 K C 0.729 177.267 176.600 -0.103 0.000 1.051 114 K CA 0.548 56.724 56.287 -0.186 0.000 0.941 114 K CB -0.185 32.219 32.500 -0.160 0.000 0.719 114 K HN -0.020 nan 8.250 nan 0.000 0.440 115 N N 1.229 119.872 118.700 -0.096 0.000 2.412 115 N HA -0.077 4.667 4.740 0.008 0.000 0.258 115 N C -1.249 174.272 175.510 0.019 0.000 1.236 115 N CA 0.377 53.369 53.050 -0.097 0.000 0.882 115 N CB 0.717 39.088 38.487 -0.194 0.000 1.066 115 N HN -0.120 nan 8.380 nan 0.000 0.465 116 S N 3.456 119.134 115.700 -0.037 0.000 2.745 116 S HA 0.278 4.753 4.470 0.008 0.000 0.283 116 S C 0.237 174.840 174.600 0.005 0.000 1.170 116 S CA -0.652 57.564 58.200 0.027 0.000 1.119 116 S CB -0.171 63.088 63.200 0.098 0.000 1.035 116 S HN 0.545 nan 8.310 nan 0.000 0.483 117 Y N 2.828 123.186 120.300 0.097 0.000 2.128 117 Y HA -0.186 4.368 4.550 0.006 0.000 0.284 117 Y C 3.061 178.997 175.900 0.061 0.000 1.154 117 Y CA 2.220 60.363 58.100 0.071 0.000 1.149 117 Y CB -1.076 37.423 38.460 0.066 0.000 0.976 117 Y HN 0.785 nan 8.280 nan 0.000 0.505 118 T N -3.174 111.524 114.554 0.241 0.000 2.746 118 T HA -0.137 4.218 4.350 0.008 0.000 0.267 118 T C 2.365 177.135 174.700 0.117 0.000 1.039 118 T CA 1.292 63.484 62.100 0.154 0.000 1.142 118 T CB -1.237 67.712 68.868 0.134 0.000 0.866 118 T HN 0.365 nan 8.240 nan 0.000 0.444 119 G N 1.260 110.133 108.800 0.122 0.000 2.432 119 G HA2 0.052 4.016 3.960 0.008 0.000 0.219 119 G HA3 0.052 4.016 3.960 0.008 0.000 0.219 119 G C 1.881 176.828 174.900 0.079 0.000 1.135 119 G CA 0.801 45.962 45.100 0.102 0.000 0.767 119 G HN 0.771 nan 8.290 nan 0.000 0.550 120 A N 0.856 123.728 122.820 0.085 0.000 1.969 120 A HA 0.389 4.714 4.320 0.008 0.000 0.218 120 A C 2.660 180.285 177.584 0.069 0.000 1.169 120 A CA 1.919 54.000 52.037 0.073 0.000 0.635 120 A CB -0.435 18.617 19.000 0.086 0.000 0.810 120 A HN 0.707 nan 8.150 nan 0.000 0.445 121 A N -1.467 121.400 122.820 0.078 0.000 2.123 121 A HA 0.196 4.521 4.320 0.008 0.000 0.214 121 A C 1.115 178.727 177.584 0.045 0.000 1.152 121 A CA 0.521 52.594 52.037 0.061 0.000 0.728 121 A CB -0.718 18.321 19.000 0.065 0.000 0.814 121 A HN 0.497 nan 8.150 nan 0.000 0.464 122 C N -1.284 118.043 119.300 0.045 0.000 2.520 122 C HA 0.491 4.956 4.460 0.008 0.000 0.376 122 C C 2.325 177.331 174.990 0.026 0.000 1.268 122 C CA -0.066 58.971 59.018 0.031 0.000 2.414 122 C CB 0.651 28.407 27.740 0.026 0.000 2.521 122 C HN 0.591 nan 8.230 nan 0.000 0.618 123 G N 0.573 109.384 108.800 0.018 0.000 2.422 123 G HA2 0.375 4.340 3.960 0.008 0.000 0.218 123 G HA3 0.375 4.340 3.960 0.008 0.000 0.218 123 G C 0.584 175.492 174.900 0.014 0.000 1.146 123 G CA 1.093 46.202 45.100 0.014 0.000 0.769 123 G HN 1.107 nan 8.290 nan 0.000 0.547 124 G N -2.152 106.655 108.800 0.012 0.000 2.692 124 G HA2 0.524 4.488 3.960 0.008 0.000 0.291 124 G HA3 0.524 4.488 3.960 0.008 0.000 0.291 124 G C -2.104 172.805 174.900 0.014 0.000 1.423 124 G CA -0.340 44.768 45.100 0.013 0.000 0.843 124 G HN 0.467 nan 8.290 nan 0.000 0.486 125 V N 0.313 120.243 119.914 0.027 0.000 2.760 125 V HA 0.598 4.723 4.120 0.008 0.000 0.309 125 V C -0.730 175.399 176.094 0.058 0.000 1.077 125 V CA -0.577 61.748 62.300 0.041 0.000 0.910 125 V CB 1.895 33.767 31.823 0.081 0.000 1.008 125 V HN 0.693 nan 8.190 nan 0.000 0.424 126 I N 5.382 125.983 120.570 0.053 0.000 2.466 126 I HA 0.660 4.834 4.170 0.008 0.000 0.289 126 I C -0.374 175.839 176.117 0.159 0.000 1.026 126 I CA -0.399 60.969 61.300 0.114 0.000 1.078 126 I CB 1.745 39.764 38.000 0.033 0.000 1.249 126 I HN 0.722 nan 8.210 nan 0.000 0.429 127 M N 3.954 123.670 119.600 0.194 0.000 2.386 127 M HA 0.792 5.277 4.480 0.008 0.000 0.293 127 M C 0.146 176.360 176.300 -0.144 0.000 1.120 127 M CA -0.382 54.977 55.300 0.099 0.000 0.909 127 M CB 2.315 34.960 32.600 0.074 0.000 1.661 127 M HN 0.711 nan 8.290 nan 0.000 0.452 128 G N 1.993 110.704 108.800 -0.147 0.000 2.134 128 G HA2 -0.196 3.769 3.960 0.008 0.000 0.209 128 G HA3 -0.196 3.769 3.960 0.008 0.000 0.209 128 G C -0.459 174.185 174.900 -0.426 0.000 0.993 128 G CA 0.135 45.042 45.100 -0.322 0.000 0.669 128 G HN 0.759 nan 8.290 nan 0.000 0.519 129 F N 1.341 121.282 119.950 -0.016 0.000 2.668 129 F HA 0.473 5.005 4.527 0.009 0.000 0.301 129 F C 1.796 177.600 175.800 0.006 0.000 1.106 129 F CA 0.555 58.548 58.000 -0.012 0.000 1.289 129 F CB 0.626 39.613 39.000 -0.021 0.000 1.006 129 F HN 0.714 nan 8.300 nan 0.000 0.535 130 G N 1.623 110.504 108.800 0.136 0.000 2.641 130 G HA2 -0.295 3.669 3.960 0.008 0.000 0.254 130 G HA3 -0.295 3.669 3.960 0.008 0.000 0.254 130 G C -1.745 173.269 174.900 0.190 0.000 1.315 130 G CA -0.389 44.789 45.100 0.130 0.000 0.907 130 G HN 0.162 nan 8.290 nan 0.000 0.572 131 P HA -0.063 nan 4.420 nan 0.000 0.218 131 P C 2.188 179.629 177.300 0.234 0.000 1.146 131 P CA 1.341 64.586 63.100 0.242 0.000 0.813 131 P CB -0.032 31.723 31.700 0.091 0.000 0.778 132 L N -0.017 121.290 121.223 0.140 0.000 2.081 132 L HA -0.102 4.242 4.340 0.008 0.000 0.212 132 L C 2.225 179.099 176.870 0.006 0.000 1.080 132 L CA 2.348 57.225 54.840 0.061 0.000 0.754 132 L CB -1.666 40.427 42.059 0.057 0.000 0.893 132 L HN -0.018 nan 8.230 nan 0.000 0.433 133 G N -1.572 107.268 108.800 0.067 0.000 2.475 133 G HA2 -0.348 3.617 3.960 0.008 0.000 0.220 133 G HA3 -0.348 3.617 3.960 0.008 0.000 0.220 133 G C 1.337 176.152 174.900 -0.142 0.000 1.125 133 G CA 1.264 46.340 45.100 -0.039 0.000 0.755 133 G HN 0.543 nan 8.290 nan 0.000 0.565 134 Y N 0.885 121.158 120.300 -0.045 0.000 2.263 134 Y HA -0.029 4.527 4.550 0.008 0.000 0.292 134 Y C 2.794 178.605 175.900 -0.149 0.000 1.130 134 Y CA 1.189 59.260 58.100 -0.050 0.000 1.179 134 Y CB -0.039 38.428 38.460 0.013 0.000 0.998 134 Y HN 0.113 nan 8.280 nan 0.000 0.532 135 N N -0.176 118.452 118.700 -0.120 0.000 2.216 135 N HA -0.129 4.616 4.740 0.008 0.000 0.183 135 N C 1.696 176.866 175.510 -0.566 0.000 1.017 135 N CA 1.382 54.098 53.050 -0.556 0.000 0.861 135 N CB -0.404 37.602 38.487 -0.800 0.000 0.986 135 N HN 0.389 nan 8.380 nan 0.000 0.428 136 M N 0.465 119.857 119.600 -0.346 0.000 2.149 136 M HA -0.083 4.402 4.480 0.008 0.000 0.261 136 M C 2.178 178.370 176.300 -0.180 0.000 1.064 136 M CA 1.453 56.592 55.300 -0.268 0.000 1.102 136 M CB -0.248 32.169 32.600 -0.305 0.000 1.369 136 M HN 0.131 nan 8.290 nan 0.000 0.408 137 A N 0.577 123.306 122.820 -0.151 0.000 1.877 137 A HA -0.115 4.209 4.320 0.008 0.000 0.216 137 A C 2.149 179.705 177.584 -0.047 0.000 1.186 137 A CA 1.348 53.334 52.037 -0.086 0.000 0.620 137 A CB -0.921 18.036 19.000 -0.072 0.000 0.822 137 A HN 0.429 nan 8.150 nan 0.000 0.443 138 L N -0.973 120.215 121.223 -0.059 0.000 1.990 138 L HA -0.276 4.069 4.340 0.008 0.000 0.213 138 L C 2.882 179.788 176.870 0.061 0.000 1.072 138 L CA 2.137 56.982 54.840 0.009 0.000 0.755 138 L CB -0.437 41.630 42.059 0.014 0.000 0.889 138 L HN 0.660 nan 8.230 nan 0.000 0.432 139 M N -0.370 119.238 119.600 0.014 0.000 2.073 139 M HA -0.274 4.211 4.480 0.008 0.000 0.258 139 M C 2.279 178.616 176.300 0.061 0.000 1.070 139 M CA 2.411 57.783 55.300 0.120 0.000 1.103 139 M CB -0.221 32.437 32.600 0.097 0.000 1.321 139 M HN 0.245 nan 8.290 nan 0.000 0.405 140 A N 0.201 123.026 122.820 0.009 0.000 1.930 140 A HA -0.188 4.137 4.320 0.008 0.000 0.217 140 A C 2.086 179.681 177.584 0.019 0.000 1.175 140 A CA 1.869 53.909 52.037 0.005 0.000 0.627 140 A CB -0.740 18.249 19.000 -0.018 0.000 0.815 140 A HN 0.698 nan 8.150 nan 0.000 0.443 141 M N -0.102 119.512 119.600 0.023 0.000 2.086 141 M HA -0.088 4.397 4.480 0.008 0.000 0.261 141 M C 1.905 178.231 176.300 0.042 0.000 1.067 141 M CA 1.818 57.136 55.300 0.030 0.000 1.116 141 M CB -0.712 31.909 32.600 0.033 0.000 1.348 141 M HN 0.100 nan 8.290 nan 0.000 0.407 142 V N 0.996 120.946 119.914 0.059 0.000 2.332 142 V HA -0.300 3.825 4.120 0.008 0.000 0.248 142 V C 2.325 178.448 176.094 0.049 0.000 1.055 142 V CA 2.094 64.431 62.300 0.063 0.000 1.038 142 V CB -0.993 30.883 31.823 0.088 0.000 0.651 142 V HN 0.557 nan 8.190 nan 0.000 0.450 143 N N -0.223 118.505 118.700 0.046 0.000 2.188 143 N HA -0.066 4.679 4.740 0.008 0.000 0.184 143 N C 1.827 177.354 175.510 0.029 0.000 1.018 143 N CA 1.533 54.604 53.050 0.035 0.000 0.858 143 N CB -0.083 38.421 38.487 0.030 0.000 0.989 143 N HN 0.421 nan 8.380 nan 0.000 0.426 144 I N 1.202 121.788 120.570 0.026 0.000 2.252 144 I HA -0.214 3.960 4.170 0.008 0.000 0.245 144 I C 2.199 178.333 176.117 0.030 0.000 1.102 144 I CA 0.742 62.055 61.300 0.022 0.000 1.385 144 I CB -0.067 37.944 38.000 0.018 0.000 1.064 144 I HN 0.070 nan 8.210 nan 0.000 0.414 145 L N 0.189 121.433 121.223 0.035 0.000 2.044 145 L HA -0.157 4.188 4.340 0.008 0.000 0.205 145 L C 2.901 179.795 176.870 0.041 0.000 1.075 145 L CA 1.214 56.077 54.840 0.039 0.000 0.747 145 L CB -0.818 41.264 42.059 0.039 0.000 0.903 145 L HN 0.221 nan 8.230 nan 0.000 0.435 146 A N 0.110 122.954 122.820 0.039 0.000 1.903 146 A HA -0.332 3.993 4.320 0.008 0.000 0.219 146 A C 2.220 179.833 177.584 0.048 0.000 1.191 146 A CA 2.434 54.494 52.037 0.039 0.000 0.638 146 A CB -0.675 18.346 19.000 0.035 0.000 0.823 146 A HN 0.493 nan 8.150 nan 0.000 0.451 147 E N -1.288 118.939 120.200 0.045 0.000 2.208 147 E HA -0.068 4.287 4.350 0.008 0.000 0.193 147 E C 2.037 178.685 176.600 0.079 0.000 0.988 147 E CA 0.786 57.216 56.400 0.051 0.000 0.828 147 E CB -0.138 29.577 29.700 0.025 0.000 0.763 147 E HN 0.678 nan 8.360 nan 0.000 0.478 148 M N -0.001 119.642 119.600 0.072 0.000 2.175 148 M HA -0.130 4.354 4.480 0.008 0.000 0.264 148 M C 1.836 178.210 176.300 0.123 0.000 1.063 148 M CA 1.468 56.826 55.300 0.098 0.000 1.119 148 M CB 0.142 32.784 32.600 0.069 0.000 1.377 148 M HN -0.057 nan 8.290 nan 0.000 0.415 149 K N -0.408 120.043 120.400 0.086 0.000 2.262 149 K HA 0.138 4.463 4.320 0.008 0.000 0.200 149 K C 2.002 178.642 176.600 0.066 0.000 1.049 149 K CA 0.741 57.066 56.287 0.064 0.000 0.979 149 K CB -0.037 32.488 32.500 0.041 0.000 0.773 149 K HN 0.203 nan 8.250 nan 0.000 0.474 150 A N 1.562 124.434 122.820 0.086 0.000 1.865 150 A HA -0.203 4.121 4.320 0.008 0.000 0.217 150 A C 1.990 179.650 177.584 0.126 0.000 1.191 150 A CA 1.338 53.429 52.037 0.090 0.000 0.623 150 A CB -0.873 18.183 19.000 0.094 0.000 0.826 150 A HN 0.358 nan 8.150 nan 0.000 0.444 151 F N 0.518 120.471 119.950 0.006 0.000 2.161 151 F HA -0.254 4.278 4.527 0.008 0.000 0.300 151 F C 2.627 178.430 175.800 0.004 0.000 1.089 151 F CA 2.043 60.046 58.000 0.005 0.000 1.282 151 F CB -0.107 38.896 39.000 0.006 0.000 1.010 151 F HN 0.424 nan 8.300 nan 0.000 0.485 152 Q N 1.225 120.989 119.800 -0.059 0.000 2.047 152 Q HA -0.259 4.086 4.340 0.008 0.000 0.211 152 Q C 0.498 176.392 176.000 -0.177 0.000 1.005 152 Q CA 1.973 57.695 55.803 -0.135 0.000 0.866 152 Q CB -0.565 28.154 28.738 -0.031 0.000 0.938 152 Q HN 0.557 nan 8.270 nan 0.000 0.414 153 E N 0.000 120.139 120.200 -0.102 0.000 2.725 153 E HA 0.000 4.355 4.350 0.008 0.000 0.291 153 E CA 0.000 56.350 56.400 -0.084 0.000 0.976 153 E CB 0.000 29.677 29.700 -0.038 0.000 0.812 153 E HN 0.000 nan 8.360 nan 0.000 0.440