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 2a67_1_B DATA FIRST_RESID 0 DATA SEQUENCE AXKNRALLLI DFQKGIESPT QQLYRLPAVL DKVNQRIAVY RQHHAPIIFV DATA SEQUENCE QHEETELPFG SDSWQLFEKL DTQPTDFFIR KTHANAFYQT NLNDLLTEQA DATA SEQUENCE VQTLEIAGVQ TEFCVDTTIR XAHGLGYTCL XTPKTTSTLD NGHLTAAQII DATA SEQUENCE QHHEAIWAGR FLTFLSL 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.523 177.584 -0.102 0.000 1.274 0 A CA 0.000 52.000 52.037 -0.061 0.000 0.836 0 A CB 0.000 18.953 19.000 -0.079 0.000 0.831 3 N N 1.112 119.836 118.700 0.041 0.000 2.738 3 N HA -0.242 4.498 4.740 0.000 0.000 0.249 3 N C -1.162 174.385 175.510 0.062 0.000 1.047 3 N CA 1.220 54.298 53.050 0.047 0.000 0.707 3 N CB -0.674 37.836 38.487 0.039 0.000 0.937 3 N HN 0.526 nan 8.380 nan 0.000 0.545 4 R N 0.148 120.693 120.500 0.074 0.000 2.651 4 R HA 0.815 5.155 4.340 0.000 0.000 0.278 4 R C -1.758 174.645 176.300 0.172 0.000 1.010 4 R CA -0.438 55.726 56.100 0.107 0.000 0.896 4 R CB 1.550 31.898 30.300 0.081 0.000 1.211 4 R HN 0.130 nan 8.270 nan 0.000 0.456 5 A N 3.293 126.205 122.820 0.153 0.000 2.498 5 A HA 0.550 4.870 4.320 0.000 0.000 0.298 5 A C -1.820 175.709 177.584 -0.090 0.000 1.075 5 A CA -0.715 51.376 52.037 0.089 0.000 0.714 5 A CB 1.680 20.641 19.000 -0.065 0.000 1.299 5 A HN 0.570 nan 8.150 nan 0.000 0.407 6 L N 1.753 122.675 121.223 -0.501 0.000 2.278 6 L HA 0.604 4.944 4.340 0.000 0.000 0.287 6 L C -0.921 175.670 176.870 -0.465 0.000 1.072 6 L CA -0.377 54.011 54.840 -0.754 0.000 0.819 6 L CB 0.887 42.136 42.059 -1.351 0.000 1.176 6 L HN 0.614 nan 8.230 nan 0.000 0.435 7 L N 6.840 127.855 121.223 -0.346 0.000 2.276 7 L HA 0.519 4.859 4.340 0.000 0.000 0.286 7 L C -1.299 175.423 176.870 -0.248 0.000 1.024 7 L CA -0.057 54.603 54.840 -0.299 0.000 0.826 7 L CB 0.850 42.746 42.059 -0.272 0.000 1.211 7 L HN 0.526 nan 8.230 nan 0.000 0.422 8 L N 6.845 127.923 121.223 -0.241 0.000 2.294 8 L HA 0.498 4.838 4.340 0.000 0.000 0.283 8 L C -0.507 176.323 176.870 -0.066 0.000 1.015 8 L CA -0.447 54.349 54.840 -0.075 0.000 0.831 8 L CB 1.399 43.460 42.059 0.003 0.000 1.217 8 L HN 0.520 nan 8.230 nan 0.000 0.420 9 I N 3.596 124.025 120.570 -0.234 0.000 2.312 9 I HA 0.175 4.345 4.170 0.000 0.000 0.291 9 I C -0.065 175.848 176.117 -0.340 0.000 1.031 9 I CA -0.215 60.937 61.300 -0.247 0.000 1.293 9 I CB 0.860 38.720 38.000 -0.232 0.000 1.403 9 I HN 0.615 nan 8.210 nan 0.000 0.484 10 D N 4.164 124.475 120.400 -0.148 0.000 2.837 10 D HA -0.244 4.396 4.640 0.000 0.000 0.230 10 D C -0.217 176.016 176.300 -0.111 0.000 1.152 10 D CA 1.056 54.982 54.000 -0.122 0.000 0.736 10 D CB -1.353 39.379 40.800 -0.113 0.000 1.084 10 D HN 0.279 nan 8.370 nan 0.000 0.429 11 F N 1.216 121.188 119.950 0.037 0.000 2.662 11 F HA 0.182 4.709 4.527 0.000 0.000 0.365 11 F C 1.262 176.814 175.800 -0.413 0.000 1.222 11 F CA 0.390 58.453 58.000 0.106 0.000 1.315 11 F CB -0.092 39.085 39.000 0.295 0.000 1.711 11 F HN -0.094 nan 8.300 nan 0.000 0.651 12 Q N 0.286 119.758 119.800 -0.546 0.000 2.394 12 Q HA 0.302 4.642 4.340 0.000 0.000 0.273 12 Q C 0.970 176.393 176.000 -0.962 0.000 1.089 12 Q CA -0.967 54.364 55.803 -0.788 0.000 0.812 12 Q CB 2.276 30.748 28.738 -0.442 0.000 1.353 12 Q HN 0.276 nan 8.270 nan 0.000 0.438 13 K N 0.793 120.729 120.400 -0.773 0.000 2.113 13 K HA -0.154 4.166 4.320 0.000 0.000 0.208 13 K C 1.559 178.106 176.600 -0.088 0.000 1.047 13 K CA 1.517 57.595 56.287 -0.347 0.000 0.928 13 K CB -0.198 32.221 32.500 -0.135 0.000 0.716 13 K HN 0.820 nan 8.250 nan 0.000 0.446 14 G N 0.566 109.314 108.800 -0.087 0.000 2.882 14 G HA2 -0.104 3.856 3.960 0.000 0.000 0.206 14 G HA3 -0.104 3.856 3.960 0.000 0.000 0.206 14 G C 1.175 176.090 174.900 0.025 0.000 1.155 14 G CA 0.116 45.218 45.100 0.002 0.000 0.800 14 G HN 0.092 nan 8.290 nan 0.000 0.524 15 I N 0.185 120.773 120.570 0.030 0.000 2.233 15 I HA -0.009 4.161 4.170 0.000 0.000 0.243 15 I C 0.751 176.932 176.117 0.105 0.000 1.093 15 I CA 0.459 61.804 61.300 0.075 0.000 1.380 15 I CB -0.107 37.948 38.000 0.092 0.000 1.067 15 I HN 0.237 nan 8.210 nan 0.000 0.413 16 E N 1.648 121.932 120.200 0.140 0.000 5.927 16 E HA -0.154 4.196 4.350 0.000 0.000 0.230 16 E C -0.316 176.342 176.600 0.096 0.000 1.566 16 E CA 0.547 57.034 56.400 0.145 0.000 1.286 16 E CB -1.358 28.484 29.700 0.236 0.000 0.975 16 E HN 0.492 nan 8.360 nan 0.000 0.314 17 S N 1.051 116.799 115.700 0.080 0.000 2.625 17 S HA 0.680 5.150 4.470 0.000 0.000 0.271 17 S C -2.314 172.317 174.600 0.053 0.000 1.161 17 S CA -1.148 57.087 58.200 0.059 0.000 0.820 17 S CB 2.501 65.730 63.200 0.048 0.000 1.137 17 S HN 0.004 nan 8.310 nan 0.000 0.470 18 P HA -0.281 nan 4.420 nan 0.000 0.239 18 P C 1.388 178.709 177.300 0.035 0.000 0.787 18 P CA 3.206 66.327 63.100 0.035 0.000 1.114 18 P CB -0.810 30.907 31.700 0.027 0.000 0.735 19 T N -3.769 110.804 114.554 0.031 0.000 13.764 19 T HA -0.261 4.089 4.350 0.000 0.000 0.419 19 T C -0.175 174.547 174.700 0.038 0.000 1.442 19 T CA 1.721 63.840 62.100 0.030 0.000 2.346 19 T CB -1.828 67.056 68.868 0.027 0.000 2.780 19 T HN 0.395 nan 8.240 nan 0.000 0.453 20 Q N 2.217 122.045 119.800 0.047 0.000 2.381 20 Q HA 0.589 4.929 4.340 0.000 0.000 0.263 20 Q C -0.790 175.254 176.000 0.074 0.000 1.030 20 Q CA -0.197 55.641 55.803 0.058 0.000 0.772 20 Q CB 1.829 30.602 28.738 0.059 0.000 1.232 20 Q HN 0.528 nan 8.270 nan 0.000 0.476 21 Q N 2.265 122.111 119.800 0.076 0.000 2.266 21 Q HA 0.473 4.813 4.340 0.000 0.000 0.261 21 Q C -1.103 174.959 176.000 0.104 0.000 0.985 21 Q CA -0.632 55.220 55.803 0.083 0.000 0.873 21 Q CB 1.291 30.066 28.738 0.062 0.000 1.306 21 Q HN 0.569 nan 8.270 nan 0.000 0.447 22 L N 3.498 124.785 121.223 0.105 0.000 2.360 22 L HA 0.154 4.494 4.340 0.000 0.000 0.276 22 L C -0.385 176.567 176.870 0.138 0.000 1.121 22 L CA -0.374 54.544 54.840 0.131 0.000 0.845 22 L CB 0.190 42.327 42.059 0.131 0.000 1.143 22 L HN 0.681 nan 8.230 nan 0.000 0.452 23 Y N 5.212 125.536 120.300 0.039 0.000 2.804 23 Y HA -0.111 4.439 4.550 0.000 0.000 0.338 23 Y C 0.921 176.835 175.900 0.023 0.000 1.252 23 Y CA -0.087 58.030 58.100 0.028 0.000 1.576 23 Y CB -0.240 38.240 38.460 0.033 0.000 1.223 23 Y HN 0.548 nan 8.280 nan 0.000 0.536 24 R N 3.536 123.821 120.500 -0.358 0.000 3.516 24 R HA -0.274 4.066 4.340 0.000 0.000 0.271 24 R C 1.044 177.239 176.300 -0.175 0.000 1.098 24 R CA 0.676 56.554 56.100 -0.369 0.000 0.732 24 R CB -1.796 28.142 30.300 -0.604 0.000 1.152 24 R HN 0.744 nan 8.270 nan 0.000 0.455 25 L N 0.921 122.069 121.223 -0.126 0.000 2.083 25 L HA -0.040 4.300 4.340 0.000 0.000 0.209 25 L C -0.829 175.935 176.870 -0.177 0.000 1.083 25 L CA 1.848 56.607 54.840 -0.135 0.000 0.752 25 L CB -0.487 41.453 42.059 -0.198 0.000 0.899 25 L HN 0.075 nan 8.230 nan 0.000 0.433 26 P HA -0.176 nan 4.420 nan 0.000 0.215 26 P C 1.496 178.725 177.300 -0.118 0.000 1.153 26 P CA 2.036 65.049 63.100 -0.145 0.000 0.853 26 P CB -0.153 31.478 31.700 -0.114 0.000 0.788 27 A N -0.838 121.919 122.820 -0.105 0.000 1.929 27 A HA -0.119 4.201 4.320 0.000 0.000 0.216 27 A C 2.326 179.876 177.584 -0.057 0.000 1.176 27 A CA 1.460 53.450 52.037 -0.077 0.000 0.628 27 A CB -1.633 17.319 19.000 -0.079 0.000 0.816 27 A HN -0.001 nan 8.150 nan 0.000 0.444 28 V N 0.353 120.236 119.914 -0.051 0.000 2.255 28 V HA -0.295 3.825 4.120 0.000 0.000 0.247 28 V C 2.586 178.634 176.094 -0.077 0.000 1.051 28 V CA 2.157 64.457 62.300 -0.001 0.000 1.018 28 V CB -0.774 31.096 31.823 0.079 0.000 0.641 28 V HN 0.585 nan 8.190 nan 0.000 0.445 29 L N -0.423 120.698 121.223 -0.170 0.000 2.083 29 L HA -0.173 4.167 4.340 0.000 0.000 0.209 29 L C 2.417 179.196 176.870 -0.152 0.000 1.083 29 L CA 1.474 56.160 54.840 -0.256 0.000 0.752 29 L CB -0.820 41.067 42.059 -0.286 0.000 0.899 29 L HN 0.362 nan 8.230 nan 0.000 0.433 30 D N 0.335 120.674 120.400 -0.102 0.000 2.104 30 D HA -0.229 4.411 4.640 0.000 0.000 0.194 30 D C 2.132 178.411 176.300 -0.036 0.000 0.994 30 D CA 1.411 55.375 54.000 -0.060 0.000 0.830 30 D CB 0.020 40.791 40.800 -0.048 0.000 0.959 30 D HN 0.126 nan 8.370 nan 0.000 0.452 31 K N 0.560 120.945 120.400 -0.025 0.000 2.097 31 K HA -0.054 4.266 4.320 0.000 0.000 0.205 31 K C 1.972 178.578 176.600 0.010 0.000 1.050 31 K CA 0.501 56.793 56.287 0.009 0.000 0.938 31 K CB -0.187 32.333 32.500 0.033 0.000 0.718 31 K HN -0.088 nan 8.250 nan 0.000 0.442 32 V N 1.444 121.343 119.914 -0.025 0.000 2.343 32 V HA -0.266 3.855 4.120 0.000 0.000 0.247 32 V C 1.707 177.785 176.094 -0.027 0.000 1.051 32 V CA 2.187 64.466 62.300 -0.036 0.000 1.036 32 V CB -0.662 31.076 31.823 -0.142 0.000 0.654 32 V HN 0.449 nan 8.190 nan 0.000 0.451 33 N N -0.531 118.147 118.700 -0.037 0.000 2.149 33 N HA -0.248 4.492 4.740 0.000 0.000 0.188 33 N C 1.948 177.473 175.510 0.025 0.000 1.019 33 N CA 1.217 54.266 53.050 -0.002 0.000 0.857 33 N CB -0.115 38.363 38.487 -0.016 0.000 0.997 33 N HN 0.583 nan 8.380 nan 0.000 0.426 34 Q N 0.241 120.056 119.800 0.024 0.000 2.084 34 Q HA -0.044 4.296 4.340 0.000 0.000 0.202 34 Q C 1.924 177.969 176.000 0.076 0.000 0.978 34 Q CA 0.972 56.801 55.803 0.043 0.000 0.844 34 Q CB 0.184 28.945 28.738 0.038 0.000 0.898 34 Q HN 0.258 nan 8.270 nan 0.000 0.426 35 R N 0.392 120.942 120.500 0.083 0.000 2.075 35 R HA -0.058 4.282 4.340 0.000 0.000 0.232 35 R C 2.200 178.617 176.300 0.195 0.000 1.126 35 R CA 0.996 57.184 56.100 0.147 0.000 0.963 35 R CB -0.789 29.572 30.300 0.101 0.000 0.858 35 R HN 0.350 nan 8.270 nan 0.000 0.435 36 I N 1.056 121.677 120.570 0.084 0.000 2.151 36 I HA -0.336 3.834 4.170 0.000 0.000 0.243 36 I C 2.519 178.719 176.117 0.139 0.000 1.080 36 I CA 1.698 63.045 61.300 0.079 0.000 1.339 36 I CB -0.469 37.567 38.000 0.061 0.000 1.039 36 I HN 0.130 nan 8.210 nan 0.000 0.409 37 A N 0.144 123.029 122.820 0.107 0.000 1.908 37 A HA -0.176 4.144 4.320 0.000 0.000 0.218 37 A C 2.410 180.057 177.584 0.105 0.000 1.181 37 A CA 1.961 54.050 52.037 0.087 0.000 0.627 37 A CB -1.016 18.019 19.000 0.058 0.000 0.818 37 A HN 0.268 nan 8.150 nan 0.000 0.445 38 V N -1.508 118.491 119.914 0.143 0.000 2.343 38 V HA -0.282 3.838 4.120 0.000 0.000 0.247 38 V C 2.375 178.562 176.094 0.156 0.000 1.051 38 V CA 2.012 64.402 62.300 0.149 0.000 1.036 38 V CB -1.052 30.837 31.823 0.110 0.000 0.654 38 V HN 0.647 nan 8.190 nan 0.000 0.451 39 Y N 0.662 120.998 120.300 0.062 0.000 2.181 39 Y HA -0.188 4.362 4.550 0.000 0.000 0.288 39 Y C 2.676 178.603 175.900 0.047 0.000 1.146 39 Y CA 1.564 59.697 58.100 0.055 0.000 1.164 39 Y CB -0.465 38.003 38.460 0.013 0.000 0.982 39 Y HN 0.148 nan 8.280 nan 0.000 0.515 40 R N -0.017 120.577 120.500 0.157 0.000 2.080 40 R HA -0.242 4.098 4.340 0.000 0.000 0.236 40 R C 2.179 178.430 176.300 -0.081 0.000 1.137 40 R CA 1.942 58.077 56.100 0.059 0.000 0.943 40 R CB -0.647 29.687 30.300 0.057 0.000 0.846 40 R HN 0.450 nan 8.270 nan 0.000 0.431 41 Q N -0.314 119.420 119.800 -0.109 0.000 2.133 41 Q HA -0.214 4.126 4.340 0.000 0.000 0.208 41 Q C 1.190 176.824 176.000 -0.609 0.000 0.991 41 Q CA 1.809 57.429 55.803 -0.305 0.000 0.867 41 Q CB -0.211 28.373 28.738 -0.256 0.000 0.911 41 Q HN 0.567 nan 8.270 nan 0.000 0.417 42 H N -0.985 117.896 119.070 -0.314 0.000 2.517 42 H HA 0.118 4.674 4.556 0.000 0.000 0.282 42 H C -0.624 174.597 175.328 -0.179 0.000 1.023 42 H CA 0.017 55.889 56.048 -0.293 0.000 1.169 42 H CB 0.192 29.831 29.762 -0.205 0.000 1.454 42 H HN 0.265 nan 8.280 nan 0.000 0.556 43 H N -1.410 117.703 119.070 0.071 0.000 2.791 43 H HA -0.152 4.404 4.556 0.000 0.000 0.302 43 H C -0.066 175.329 175.328 0.112 0.000 1.198 43 H CA 0.572 56.667 56.048 0.078 0.000 1.145 43 H CB -1.883 27.910 29.762 0.053 0.000 1.385 43 H HN 0.500 nan 8.280 nan 0.000 0.409 44 A N 1.018 123.959 122.820 0.203 0.000 2.317 44 A HA 0.628 4.948 4.320 0.000 0.000 0.327 44 A C -2.170 175.602 177.584 0.314 0.000 1.178 44 A CA -1.640 50.535 52.037 0.230 0.000 0.817 44 A CB 1.269 20.345 19.000 0.127 0.000 1.189 44 A HN -0.052 nan 8.150 nan 0.000 0.489 45 P HA 0.321 nan 4.420 nan 0.000 0.268 45 P C -0.862 176.516 177.300 0.130 0.000 1.205 45 P CA 0.322 63.586 63.100 0.273 0.000 0.771 45 P CB 0.381 32.182 31.700 0.168 0.000 0.858 46 I N 3.559 124.166 120.570 0.061 0.000 2.377 46 I HA 0.374 4.544 4.170 0.000 0.000 0.293 46 I C 0.191 176.156 176.117 -0.253 0.000 0.987 46 I CA -0.386 60.772 61.300 -0.236 0.000 1.185 46 I CB 1.093 38.910 38.000 -0.304 0.000 1.341 46 I HN 0.120 nan 8.210 nan 0.000 0.455 47 I N 6.313 126.635 120.570 -0.413 0.000 2.411 47 I HA 0.326 4.496 4.170 0.000 0.000 0.284 47 I C -0.963 174.877 176.117 -0.462 0.000 1.012 47 I CA -0.377 60.738 61.300 -0.309 0.000 1.119 47 I CB 0.850 38.713 38.000 -0.228 0.000 1.261 47 I HN 0.316 nan 8.210 nan 0.000 0.448 48 F N 5.905 125.728 119.950 -0.211 0.000 2.404 48 F HA 0.372 4.899 4.527 0.000 0.000 0.358 48 F C 0.351 176.151 175.800 0.000 0.000 1.120 48 F CA -0.693 57.257 58.000 -0.084 0.000 1.144 48 F CB 0.999 39.981 39.000 -0.031 0.000 1.133 48 F HN 0.067 nan 8.300 nan 0.000 0.495 49 V N 3.896 123.883 119.914 0.122 0.000 2.481 49 V HA 0.357 4.477 4.120 0.000 0.000 0.286 49 V C -0.286 175.866 176.094 0.096 0.000 1.042 49 V CA -0.703 61.648 62.300 0.085 0.000 0.928 49 V CB 1.462 33.271 31.823 -0.023 0.000 0.986 49 V HN 0.685 nan 8.190 nan 0.000 0.462 50 Q N 2.480 122.352 119.800 0.121 0.000 2.292 50 Q HA 0.364 4.704 4.340 0.000 0.000 0.270 50 Q C -0.789 175.336 176.000 0.209 0.000 1.024 50 Q CA -0.545 55.280 55.803 0.037 0.000 0.768 50 Q CB 2.122 30.741 28.738 -0.198 0.000 1.250 50 Q HN 0.821 nan 8.270 nan 0.000 0.447 51 H N 2.929 122.043 119.070 0.073 0.000 2.652 51 H HA 0.155 4.711 4.556 0.000 0.000 0.349 51 H C -0.708 174.799 175.328 0.297 0.000 1.099 51 H CA 0.386 56.516 56.048 0.136 0.000 1.417 51 H CB 0.999 30.790 29.762 0.047 0.000 1.457 51 H HN 0.771 nan 8.280 nan 0.000 0.568 52 E N 3.517 123.630 120.200 -0.146 0.000 2.343 52 E HA 0.465 4.815 4.350 0.000 0.000 0.270 52 E C -1.259 175.204 176.600 -0.228 0.000 0.895 52 E CA -0.965 55.441 56.400 0.010 0.000 0.767 52 E CB 2.814 32.583 29.700 0.114 0.000 1.248 52 E HN 0.780 nan 8.360 nan 0.000 0.440 53 E N 0.446 120.620 120.200 -0.043 0.000 2.439 53 E HA 0.149 4.499 4.350 0.000 0.000 0.279 53 E C 0.254 176.863 176.600 0.014 0.000 1.077 53 E CA -0.443 55.943 56.400 -0.024 0.000 0.849 53 E CB 0.708 30.427 29.700 0.032 0.000 1.408 53 E HN 0.531 nan 8.360 nan 0.000 0.457 54 T N -0.950 113.611 114.554 0.011 0.000 2.685 54 T HA -0.257 4.093 4.350 0.000 0.000 0.268 54 T C 0.966 175.677 174.700 0.020 0.000 1.034 54 T CA 2.104 64.210 62.100 0.010 0.000 1.149 54 T CB -0.598 68.275 68.868 0.009 0.000 0.860 54 T HN 0.536 nan 8.240 nan 0.000 0.449 55 E N 0.788 121.008 120.200 0.034 0.000 2.403 55 E HA 0.492 4.842 4.350 0.000 0.000 0.188 55 E C 0.059 176.698 176.600 0.064 0.000 1.056 55 E CA -0.079 56.346 56.400 0.040 0.000 0.892 55 E CB 0.221 29.943 29.700 0.037 0.000 1.049 55 E HN 0.408 nan 8.360 nan 0.000 0.465 56 L N 0.778 122.048 121.223 0.080 0.000 2.508 56 L HA 0.272 4.612 4.340 0.000 0.000 0.276 56 L C -2.832 174.109 176.870 0.120 0.000 1.456 56 L CA -1.781 53.140 54.840 0.136 0.000 0.693 56 L CB 1.066 43.245 42.059 0.200 0.000 0.965 56 L HN -0.147 nan 8.230 nan 0.000 0.517 57 P HA 0.067 nan 4.420 nan 0.000 0.271 57 P C 0.072 177.242 177.300 -0.216 0.000 1.218 57 P CA -0.227 62.845 63.100 -0.046 0.000 0.780 57 P CB 0.455 32.125 31.700 -0.050 0.000 0.901 58 F N 2.487 122.088 119.950 -0.581 0.000 2.548 58 F HA 0.157 4.684 4.527 0.000 0.000 0.403 58 F C 1.537 176.743 175.800 -0.991 0.000 1.004 58 F CA 2.164 59.442 58.000 -1.203 0.000 1.177 58 F CB -0.590 37.955 39.000 -0.759 0.000 0.974 58 F HN 0.757 nan 8.300 nan 0.000 0.541 59 G N 3.121 110.710 108.800 -2.019 0.000 2.225 59 G HA2 -0.294 3.666 3.960 0.000 0.000 0.254 59 G HA3 -0.294 3.666 3.960 0.000 0.000 0.254 59 G C 0.432 175.106 174.900 -0.377 0.000 0.988 59 G CA 0.328 44.770 45.100 -1.097 0.000 0.625 59 G HN 1.365 nan 8.290 nan 0.000 0.527 60 S N 0.479 116.036 115.700 -0.238 0.000 2.576 60 S HA 0.355 4.825 4.470 0.000 0.000 0.272 60 S C 1.074 175.708 174.600 0.057 0.000 1.352 60 S CA 0.585 58.757 58.200 -0.047 0.000 1.021 60 S CB 1.083 64.281 63.200 -0.004 0.000 0.887 60 S HN 0.167 nan 8.310 nan 0.000 0.542 61 D N 1.365 121.782 120.400 0.029 0.000 2.144 61 D HA -0.094 4.546 4.640 0.000 0.000 0.200 61 D C 2.201 178.524 176.300 0.039 0.000 0.978 61 D CA 1.803 55.820 54.000 0.029 0.000 0.833 61 D CB -0.589 40.216 40.800 0.008 0.000 0.961 61 D HN 0.746 nan 8.370 nan 0.000 0.470 62 S N -0.675 115.057 115.700 0.053 0.000 2.461 62 S HA -0.123 4.347 4.470 0.000 0.000 0.228 62 S C 1.867 176.498 174.600 0.051 0.000 1.005 62 S CA 0.018 58.240 58.200 0.037 0.000 0.942 62 S CB -0.694 62.531 63.200 0.043 0.000 0.776 62 S HN 0.461 nan 8.310 nan 0.000 0.514 63 W N 2.670 123.918 121.300 -0.088 0.000 2.467 63 W HA 0.179 4.839 4.660 -0.000 0.000 0.275 63 W C 0.432 176.874 176.519 -0.127 0.000 1.239 63 W CA 0.193 57.485 57.345 -0.089 0.000 1.266 63 W CB -0.061 29.349 29.460 -0.084 0.000 1.112 63 W HN 0.160 nan 8.180 nan 0.000 0.576 64 Q N 1.706 121.471 119.800 -0.058 0.000 2.386 64 Q HA 0.021 4.361 4.340 0.000 0.000 0.282 64 Q C 0.213 175.956 176.000 -0.428 0.000 1.050 64 Q CA 0.364 56.007 55.803 -0.268 0.000 0.918 64 Q CB 0.153 28.831 28.738 -0.101 0.000 1.266 64 Q HN 0.240 nan 8.270 nan 0.000 0.423 65 L N 1.798 122.754 121.223 -0.444 0.000 2.483 65 L HA 0.049 4.389 4.340 0.000 0.000 0.275 65 L C 0.293 177.016 176.870 -0.246 0.000 1.220 65 L CA -0.212 54.412 54.840 -0.361 0.000 0.833 65 L CB -0.056 41.831 42.059 -0.288 0.000 1.102 65 L HN 0.432 nan 8.230 nan 0.000 0.490 66 F N 1.504 121.422 119.950 -0.054 0.000 2.608 66 F HA -0.046 4.481 4.527 -0.000 0.000 0.380 66 F C 1.684 177.439 175.800 -0.076 0.000 1.083 66 F CA 0.261 58.233 58.000 -0.047 0.000 1.266 66 F CB 0.008 38.990 39.000 -0.030 0.000 1.076 66 F HN 0.515 nan 8.300 nan 0.000 0.574 67 E N 2.281 122.564 120.200 0.138 0.000 2.118 67 E HA -0.222 4.128 4.350 0.000 0.000 0.195 67 E C 2.074 178.691 176.600 0.028 0.000 0.992 67 E CA 1.016 57.443 56.400 0.044 0.000 0.804 67 E CB -0.184 29.538 29.700 0.035 0.000 0.741 67 E HN 0.610 nan 8.360 nan 0.000 0.458 68 K N 0.484 120.907 120.400 0.038 0.000 2.211 68 K HA -0.085 4.235 4.320 0.000 0.000 0.204 68 K C 0.814 177.401 176.600 -0.021 0.000 1.047 68 K CA 0.265 56.546 56.287 -0.010 0.000 0.935 68 K CB -0.101 32.367 32.500 -0.054 0.000 0.728 68 K HN 0.079 nan 8.250 nan 0.000 0.452 69 L N 2.342 123.562 121.223 -0.006 0.000 2.453 69 L HA -0.021 4.319 4.340 0.000 0.000 0.272 69 L C -0.162 176.706 176.870 -0.003 0.000 1.182 69 L CA -0.149 54.682 54.840 -0.015 0.000 0.858 69 L CB 0.583 42.643 42.059 0.003 0.000 1.120 69 L HN 0.067 nan 8.230 nan 0.000 0.474 70 D N 2.239 122.663 120.400 0.040 0.000 2.608 70 D HA 0.068 4.708 4.640 0.000 0.000 0.224 70 D C 0.444 176.813 176.300 0.115 0.000 1.123 70 D CA 0.044 54.079 54.000 0.058 0.000 1.030 70 D CB 0.179 41.014 40.800 0.058 0.000 1.093 70 D HN 0.494 nan 8.370 nan 0.000 0.497 71 T N -0.857 113.704 114.554 0.012 0.000 2.922 71 T HA 0.498 4.848 4.350 0.000 0.000 0.285 71 T C 0.031 174.765 174.700 0.057 0.000 1.005 71 T CA -0.889 61.182 62.100 -0.048 0.000 1.061 71 T CB 2.223 70.875 68.868 -0.360 0.000 1.007 71 T HN 0.023 nan 8.240 nan 0.000 0.502 72 Q N 1.218 121.105 119.800 0.145 0.000 2.421 72 Q HA 0.311 4.651 4.340 0.000 0.000 0.280 72 Q C -2.372 173.752 176.000 0.206 0.000 1.085 72 Q CA -2.235 53.643 55.803 0.125 0.000 0.807 72 Q CB 1.886 30.683 28.738 0.099 0.000 1.405 72 Q HN 0.350 nan 8.270 nan 0.000 0.419 73 P HA -0.146 nan 4.420 nan 0.000 0.219 73 P C 1.120 178.533 177.300 0.189 0.000 1.146 73 P CA 1.610 64.803 63.100 0.155 0.000 0.808 73 P CB 0.072 31.806 31.700 0.057 0.000 0.779 74 T N -5.132 109.476 114.554 0.091 0.000 3.169 74 T HA 0.065 4.415 4.350 0.000 0.000 0.250 74 T C 0.545 175.153 174.700 -0.153 0.000 1.111 74 T CA -0.211 61.878 62.100 -0.019 0.000 1.010 74 T CB -0.557 68.296 68.868 -0.023 0.000 0.984 74 T HN -0.064 nan 8.240 nan 0.000 0.537 75 D N 1.054 121.414 120.400 -0.065 0.000 2.414 75 D HA 0.379 5.019 4.640 0.000 0.000 0.251 75 D C -0.351 175.642 176.300 -0.511 0.000 1.252 75 D CA -0.546 53.302 54.000 -0.253 0.000 0.999 75 D CB 0.420 41.192 40.800 -0.045 0.000 1.093 75 D HN 0.223 nan 8.370 nan 0.000 0.515 76 F N -0.152 119.619 119.950 -0.299 0.000 2.399 76 F HA 0.402 4.929 4.527 0.000 0.000 0.334 76 F C -0.009 175.514 175.800 -0.462 0.000 1.097 76 F CA -0.579 57.286 58.000 -0.224 0.000 1.076 76 F CB 0.723 39.652 39.000 -0.117 0.000 1.162 76 F HN 0.015 nan 8.300 nan 0.000 0.495 77 F N 3.914 124.059 119.950 0.326 0.000 2.507 77 F HA 0.514 5.041 4.527 0.000 0.000 0.328 77 F C -0.525 175.407 175.800 0.221 0.000 1.136 77 F CA -0.850 57.316 58.000 0.275 0.000 0.930 77 F CB 1.331 40.483 39.000 0.255 0.000 1.166 77 F HN 0.092 nan 8.300 nan 0.000 0.436 78 I N 3.554 124.312 120.570 0.313 0.000 2.433 78 I HA 0.437 4.607 4.170 0.000 0.000 0.292 78 I C -0.146 176.110 176.117 0.233 0.000 1.001 78 I CA -0.803 60.614 61.300 0.195 0.000 1.119 78 I CB 2.020 40.053 38.000 0.054 0.000 1.289 78 I HN 0.573 nan 8.210 nan 0.000 0.438 79 R N 5.444 126.066 120.500 0.203 0.000 2.368 79 R HA 0.568 4.908 4.340 0.000 0.000 0.302 79 R C -0.392 175.978 176.300 0.118 0.000 1.002 79 R CA -0.696 55.529 56.100 0.208 0.000 0.929 79 R CB 1.888 32.261 30.300 0.121 0.000 1.073 79 R HN 0.609 nan 8.270 nan 0.000 0.464 80 K N -0.898 119.578 120.400 0.126 0.000 2.509 80 K HA 0.376 4.696 4.320 0.000 0.000 0.266 80 K C -0.145 176.477 176.600 0.036 0.000 0.987 80 K CA -0.889 55.459 56.287 0.101 0.000 0.868 80 K CB 2.009 34.593 32.500 0.139 0.000 1.421 80 K HN 0.525 nan 8.250 nan 0.000 0.444 81 T N -2.898 111.700 114.554 0.074 0.000 3.040 81 T HA 0.172 4.522 4.350 0.000 0.000 0.266 81 T C -0.179 174.653 174.700 0.220 0.000 1.005 81 T CA 0.089 62.183 62.100 -0.010 0.000 0.906 81 T CB -0.366 68.519 68.868 0.029 0.000 1.082 81 T HN 0.703 nan 8.240 nan 0.000 0.531 82 H N -0.641 118.580 119.070 0.253 0.000 2.771 82 H HA 0.759 5.315 4.556 0.000 0.000 0.367 82 H C 1.393 176.831 175.328 0.184 0.000 1.172 82 H CA -0.102 56.083 56.048 0.228 0.000 1.186 82 H CB 1.918 31.768 29.762 0.147 0.000 1.790 82 H HN -0.023 nan 8.280 nan 0.000 0.556 83 A N 2.102 124.796 122.820 -0.210 0.000 1.986 83 A HA -0.190 4.130 4.320 0.000 0.000 0.220 83 A C 1.139 178.844 177.584 0.202 0.000 1.171 83 A CA 1.472 53.506 52.037 -0.004 0.000 0.640 83 A CB -0.639 18.339 19.000 -0.037 0.000 0.811 83 A HN 0.668 nan 8.150 nan 0.000 0.451 84 N N 0.303 119.263 118.700 0.434 0.000 2.420 84 N HA 0.348 5.088 4.740 0.000 0.000 0.262 84 N C 0.772 176.438 175.510 0.260 0.000 1.144 84 N CA 0.605 53.825 53.050 0.285 0.000 0.952 84 N CB 1.161 39.764 38.487 0.194 0.000 1.081 84 N HN 0.187 nan 8.380 nan 0.000 0.480 85 A N 3.832 126.733 122.820 0.136 0.000 2.168 85 A HA -0.009 4.311 4.320 0.000 0.000 0.215 85 A C 1.102 178.611 177.584 -0.126 0.000 1.152 85 A CA 0.742 52.758 52.037 -0.035 0.000 0.716 85 A CB -0.413 18.456 19.000 -0.219 0.000 0.794 85 A HN 0.676 nan 8.150 nan 0.000 0.465 86 F N -2.774 117.223 119.950 0.078 0.000 2.749 86 F HA 0.197 4.725 4.527 0.000 0.000 0.300 86 F C 0.605 176.467 175.800 0.104 0.000 1.103 86 F CA -0.266 57.773 58.000 0.067 0.000 1.342 86 F CB -0.055 38.980 39.000 0.058 0.000 1.098 86 F HN 0.279 nan 8.300 nan 0.000 0.586 87 Y N 2.681 123.077 120.300 0.160 0.000 2.539 87 Y HA 0.230 4.780 4.550 0.000 0.000 0.352 87 Y C 0.652 176.587 175.900 0.059 0.000 1.004 87 Y CA -0.811 57.336 58.100 0.079 0.000 1.278 87 Y CB -0.502 37.959 38.460 0.002 0.000 1.136 87 Y HN 0.230 nan 8.280 nan 0.000 0.528 88 Q N 2.303 121.960 119.800 -0.238 0.000 2.487 88 Q HA -0.231 4.109 4.340 0.000 0.000 0.279 88 Q C -0.094 175.872 176.000 -0.057 0.000 1.228 88 Q CA 1.050 56.729 55.803 -0.207 0.000 0.873 88 Q CB -1.955 26.602 28.738 -0.302 0.000 1.260 88 Q HN 0.798 nan 8.270 nan 0.000 0.471 89 T N -3.140 111.411 114.554 -0.005 0.000 2.883 89 T HA 0.507 4.857 4.350 0.000 0.000 0.284 89 T C 0.463 175.166 174.700 0.006 0.000 1.041 89 T CA -0.361 61.742 62.100 0.005 0.000 1.007 89 T CB 1.186 70.060 68.868 0.011 0.000 1.220 89 T HN 0.355 nan 8.240 nan 0.000 0.552 90 N N -0.086 118.615 118.700 0.002 0.000 2.295 90 N HA 0.140 4.880 4.740 0.000 0.000 0.221 90 N C 1.455 176.959 175.510 -0.009 0.000 1.129 90 N CA -0.409 52.645 53.050 0.007 0.000 0.836 90 N CB 0.029 38.524 38.487 0.013 0.000 1.040 90 N HN 0.363 nan 8.380 nan 0.000 0.494 91 L N 0.990 122.185 121.223 -0.046 0.000 1.989 91 L HA -0.131 4.210 4.340 0.000 0.000 0.211 91 L C 1.909 178.761 176.870 -0.030 0.000 1.071 91 L CA 1.782 56.541 54.840 -0.135 0.000 0.749 91 L CB -0.979 40.850 42.059 -0.384 0.000 0.890 91 L HN 0.426 nan 8.230 nan 0.000 0.431 92 N N -0.886 117.892 118.700 0.131 0.000 2.188 92 N HA -0.192 4.548 4.740 0.000 0.000 0.184 92 N C 1.311 176.903 175.510 0.137 0.000 1.018 92 N CA 1.376 54.580 53.050 0.257 0.000 0.858 92 N CB 0.019 38.704 38.487 0.330 0.000 0.989 92 N HN 0.446 nan 8.380 nan 0.000 0.426 93 D N 1.046 121.491 120.400 0.075 0.000 2.097 93 D HA -0.142 4.498 4.640 0.000 0.000 0.195 93 D C 1.996 178.302 176.300 0.009 0.000 0.989 93 D CA 0.456 54.479 54.000 0.039 0.000 0.827 93 D CB -0.346 40.470 40.800 0.026 0.000 0.966 93 D HN 0.221 nan 8.370 nan 0.000 0.456 94 L N 0.621 121.829 121.223 -0.024 0.000 2.046 94 L HA -0.112 4.228 4.340 0.000 0.000 0.208 94 L C 2.111 178.905 176.870 -0.125 0.000 1.077 94 L CA 1.433 56.215 54.840 -0.098 0.000 0.747 94 L CB -0.507 41.460 42.059 -0.153 0.000 0.896 94 L HN 0.013 nan 8.230 nan 0.000 0.432 95 L N -1.314 119.870 121.223 -0.064 0.000 2.093 95 L HA -0.166 4.174 4.340 0.000 0.000 0.208 95 L C 2.340 179.239 176.870 0.048 0.000 1.085 95 L CA 1.485 56.318 54.840 -0.013 0.000 0.755 95 L CB -1.075 41.032 42.059 0.080 0.000 0.904 95 L HN 0.278 nan 8.230 nan 0.000 0.435 96 T N -0.668 113.926 114.554 0.065 0.000 2.652 96 T HA -0.265 4.085 4.350 0.000 0.000 0.267 96 T C 1.776 176.485 174.700 0.015 0.000 1.039 96 T CA 1.757 63.885 62.100 0.045 0.000 1.153 96 T CB -0.232 68.661 68.868 0.041 0.000 0.863 96 T HN 0.430 nan 8.240 nan 0.000 0.428 97 E N 0.532 120.732 120.200 -0.001 0.000 2.118 97 E HA -0.227 4.123 4.350 0.000 0.000 0.195 97 E C 1.869 178.460 176.600 -0.015 0.000 0.992 97 E CA 1.052 57.449 56.400 -0.005 0.000 0.804 97 E CB -0.032 29.665 29.700 -0.004 0.000 0.741 97 E HN 0.356 nan 8.360 nan 0.000 0.458 98 Q N -0.672 119.097 119.800 -0.053 0.000 2.403 98 Q HA 0.131 4.471 4.340 0.000 0.000 0.203 98 Q C 0.622 176.616 176.000 -0.009 0.000 0.932 98 Q CA 0.718 56.486 55.803 -0.057 0.000 0.945 98 Q CB 0.751 29.382 28.738 -0.178 0.000 1.045 98 Q HN 0.429 nan 8.270 nan 0.000 0.511 99 A N -0.151 122.674 122.820 0.008 0.000 2.869 99 A HA -0.156 4.164 4.320 0.000 0.000 0.280 99 A C 0.159 177.769 177.584 0.042 0.000 1.458 99 A CA 0.486 52.538 52.037 0.024 0.000 0.776 99 A CB -2.126 16.886 19.000 0.021 0.000 1.028 99 A HN 0.106 nan 8.150 nan 0.000 0.547 100 V N 0.221 120.173 119.914 0.063 0.000 2.432 100 V HA 0.258 4.378 4.120 0.000 0.000 0.271 100 V C 1.281 177.489 176.094 0.189 0.000 1.046 100 V CA 0.885 63.244 62.300 0.099 0.000 0.945 100 V CB 1.361 33.219 31.823 0.058 0.000 0.992 100 V HN 0.700 nan 8.190 nan 0.000 0.471 101 Q N 2.310 122.200 119.800 0.150 0.000 2.387 101 Q HA 0.136 4.476 4.340 0.000 0.000 0.212 101 Q C 0.399 176.536 176.000 0.229 0.000 0.925 101 Q CA 0.605 56.495 55.803 0.145 0.000 0.901 101 Q CB 0.732 29.506 28.738 0.059 0.000 1.020 101 Q HN 0.822 nan 8.270 nan 0.000 0.545 102 T N 0.755 115.405 114.554 0.160 0.000 2.807 102 T HA 0.569 4.919 4.350 0.000 0.000 0.279 102 T C -0.992 173.764 174.700 0.092 0.000 0.993 102 T CA -0.456 61.718 62.100 0.124 0.000 0.970 102 T CB 1.134 70.050 68.868 0.079 0.000 0.950 102 T HN 0.061 nan 8.240 nan 0.000 0.441 103 L N 2.682 123.935 121.223 0.052 0.000 2.356 103 L HA 0.514 4.854 4.340 0.000 0.000 0.277 103 L C 0.116 176.967 176.870 -0.032 0.000 0.996 103 L CA -0.757 54.064 54.840 -0.031 0.000 0.822 103 L CB 2.034 44.022 42.059 -0.119 0.000 1.256 103 L HN 0.604 nan 8.230 nan 0.000 0.413 104 E N 4.405 124.581 120.200 -0.040 0.000 2.134 104 E HA 0.509 4.859 4.350 0.000 0.000 0.278 104 E C -1.214 175.303 176.600 -0.139 0.000 0.959 104 E CA -0.525 55.842 56.400 -0.055 0.000 0.783 104 E CB 1.210 30.933 29.700 0.038 0.000 1.095 104 E HN 0.477 nan 8.360 nan 0.000 0.399 105 I N 3.520 124.006 120.570 -0.141 0.000 2.404 105 I HA 0.598 4.768 4.170 0.000 0.000 0.293 105 I C -0.183 175.862 176.117 -0.120 0.000 0.992 105 I CA -0.594 60.604 61.300 -0.170 0.000 1.149 105 I CB 1.788 39.654 38.000 -0.224 0.000 1.315 105 I HN 0.566 nan 8.210 nan 0.000 0.446 106 A N 4.032 126.803 122.820 -0.082 0.000 2.566 106 A HA 1.032 5.352 4.320 0.000 0.000 0.292 106 A C -0.324 177.184 177.584 -0.127 0.000 1.112 106 A CA -0.167 51.883 52.037 0.022 0.000 0.707 106 A CB 1.964 21.085 19.000 0.202 0.000 1.302 106 A HN 0.978 nan 8.150 nan 0.000 0.409 107 G N -1.715 106.945 108.800 -0.235 0.000 2.350 107 G HA2 0.617 4.577 3.960 0.000 0.000 0.276 107 G HA3 0.617 4.577 3.960 0.000 0.000 0.276 107 G C -0.973 173.635 174.900 -0.486 0.000 1.313 107 G CA 0.633 45.222 45.100 -0.852 0.000 0.903 107 G HN 2.296 nan 8.290 nan 0.000 0.490 108 V N -3.035 116.615 119.914 -0.439 0.000 3.049 108 V HA 0.849 4.969 4.120 0.000 0.000 0.309 108 V C -0.541 175.505 176.094 -0.079 0.000 1.148 108 V CA -0.926 61.297 62.300 -0.128 0.000 0.990 108 V CB 1.609 33.438 31.823 0.009 0.000 1.039 108 V HN 0.959 nan 8.190 nan 0.000 0.430 109 Q N 1.136 120.953 119.800 0.027 0.000 2.259 109 Q HA 0.367 4.707 4.340 0.000 0.000 0.249 109 Q C 1.120 177.147 176.000 0.045 0.000 0.914 109 Q CA 0.064 55.919 55.803 0.086 0.000 0.904 109 Q CB 1.793 30.665 28.738 0.223 0.000 1.213 109 Q HN 0.935 nan 8.270 nan 0.000 0.428 110 T N 1.687 116.262 114.554 0.035 0.000 2.602 110 T HA -0.277 4.073 4.350 0.000 0.000 0.264 110 T C 1.392 176.000 174.700 -0.153 0.000 1.085 110 T CA 2.194 64.319 62.100 0.043 0.000 1.164 110 T CB -0.118 68.740 68.868 -0.016 0.000 0.860 110 T HN 0.765 nan 8.240 nan 0.000 0.442 111 E N 0.148 120.045 120.200 -0.506 0.000 2.442 111 E HA 0.032 4.382 4.350 0.000 0.000 0.195 111 E C 1.131 177.418 176.600 -0.521 0.000 1.030 111 E CA 0.513 56.373 56.400 -0.901 0.000 0.869 111 E CB -0.144 28.978 29.700 -0.963 0.000 0.857 111 E HN 0.449 nan 8.360 nan 0.000 0.505 112 F N 0.717 120.609 119.950 -0.098 0.000 2.496 112 F HA 0.156 4.683 4.527 0.000 0.000 0.201 112 F C 2.487 178.244 175.800 -0.072 0.000 1.140 112 F CA -0.276 57.677 58.000 -0.078 0.000 0.981 112 F CB -1.267 37.670 39.000 -0.106 0.000 1.222 112 F HN 0.025 nan 8.300 nan 0.000 0.653 113 C N 0.427 119.803 119.300 0.127 0.000 2.422 113 C HA -0.042 4.418 4.460 0.000 0.000 0.279 113 C C 2.739 177.711 174.990 -0.030 0.000 1.305 113 C CA 0.874 59.906 59.018 0.023 0.000 1.757 113 C CB -1.003 26.717 27.740 -0.033 0.000 1.962 113 C HN 0.349 nan 8.230 nan 0.000 0.499 114 V N 0.809 120.693 119.914 -0.050 0.000 2.244 114 V HA -0.193 3.927 4.120 0.000 0.000 0.244 114 V C 2.517 178.469 176.094 -0.237 0.000 1.042 114 V CA 2.479 64.692 62.300 -0.145 0.000 1.006 114 V CB -0.847 30.928 31.823 -0.080 0.000 0.641 114 V HN 0.566 nan 8.190 nan 0.000 0.446 115 D N 0.157 120.529 120.400 -0.048 0.000 2.126 115 D HA -0.231 4.409 4.640 0.000 0.000 0.190 115 D C 2.072 178.299 176.300 -0.121 0.000 1.001 115 D CA 2.475 56.494 54.000 0.032 0.000 0.841 115 D CB -0.068 40.949 40.800 0.362 0.000 0.949 115 D HN 0.481 nan 8.370 nan 0.000 0.446 116 T N -0.360 114.174 114.554 -0.032 0.000 2.708 116 T HA -0.116 4.234 4.350 0.000 0.000 0.266 116 T C 2.005 176.681 174.700 -0.039 0.000 1.037 116 T CA 2.003 64.096 62.100 -0.013 0.000 1.146 116 T CB -0.645 68.271 68.868 0.079 0.000 0.865 116 T HN 0.195 nan 8.240 nan 0.000 0.435 117 T N 2.084 116.617 114.554 -0.036 0.000 2.788 117 T HA 0.055 4.405 4.350 0.000 0.000 0.268 117 T C 1.982 176.654 174.700 -0.047 0.000 1.044 117 T CA 0.762 62.880 62.100 0.030 0.000 1.139 117 T CB -0.410 68.434 68.868 -0.040 0.000 0.867 117 T HN 0.322 nan 8.240 nan 0.000 0.454 118 I N 0.351 120.757 120.570 -0.273 0.000 2.127 118 I HA -0.135 4.035 4.170 0.000 0.000 0.241 118 I C 1.717 177.629 176.117 -0.341 0.000 1.075 118 I CA 1.201 62.267 61.300 -0.389 0.000 1.334 118 I CB -0.272 37.227 38.000 -0.835 0.000 1.040 118 I HN 0.142 nan 8.210 nan 0.000 0.405 122 H N 1.093 120.193 119.070 0.050 0.000 2.319 122 H HA -0.121 4.435 4.556 0.000 0.000 0.299 122 H C 2.095 177.469 175.328 0.077 0.000 1.092 122 H CA 2.609 58.729 56.048 0.119 0.000 1.302 122 H CB -0.413 29.515 29.762 0.277 0.000 1.373 122 H HN 0.449 nan 8.280 nan 0.000 0.497 123 G N 0.880 109.731 108.800 0.084 0.000 2.448 123 G HA2 -0.158 3.802 3.960 0.000 0.000 0.219 123 G HA3 -0.158 3.802 3.960 0.000 0.000 0.219 123 G C 1.974 176.802 174.900 -0.119 0.000 1.127 123 G CA 0.585 45.685 45.100 0.000 0.000 0.766 123 G HN 0.407 nan 8.290 nan 0.000 0.552 124 L N -0.050 121.085 121.223 -0.147 0.000 2.478 124 L HA 0.233 4.573 4.340 0.000 0.000 0.223 124 L C 2.099 178.800 176.870 -0.282 0.000 1.140 124 L CA 0.638 55.361 54.840 -0.196 0.000 0.842 124 L CB 0.095 42.026 42.059 -0.214 0.000 0.953 124 L HN 0.408 nan 8.230 nan 0.000 0.452 125 G N -2.040 106.596 108.800 -0.273 0.000 2.192 125 G HA2 -0.247 3.713 3.960 0.000 0.000 0.193 125 G HA3 -0.247 3.713 3.960 0.000 0.000 0.193 125 G C -0.033 174.687 174.900 -0.299 0.000 0.999 125 G CA -0.677 44.236 45.100 -0.312 0.000 0.659 125 G HN 0.160 nan 8.290 nan 0.000 0.503 126 Y N 1.679 121.911 120.300 -0.113 0.000 2.336 126 Y HA 0.499 5.049 4.550 0.000 0.000 0.331 126 Y C 1.307 177.191 175.900 -0.028 0.000 1.211 126 Y CA 0.573 58.645 58.100 -0.047 0.000 1.346 126 Y CB 0.886 39.344 38.460 -0.004 0.000 1.271 126 Y HN 0.011 nan 8.280 nan 0.000 0.538 127 T N 2.974 117.628 114.554 0.166 0.000 2.743 127 T HA 0.342 4.692 4.350 0.000 0.000 0.293 127 T C -0.589 174.182 174.700 0.117 0.000 0.945 127 T CA -0.450 61.718 62.100 0.113 0.000 1.030 127 T CB -0.280 68.632 68.868 0.073 0.000 0.912 127 T HN 0.585 nan 8.240 nan 0.000 0.483 128 C N 4.726 124.088 119.300 0.104 0.000 2.411 128 C HA 0.802 5.262 4.460 0.000 0.000 0.330 128 C C 0.141 175.134 174.990 0.005 0.000 1.224 128 C CA -0.838 58.210 59.018 0.050 0.000 1.770 128 C CB 0.034 27.806 27.740 0.053 0.000 2.297 128 C HN 0.804 nan 8.230 nan 0.000 0.507 132 P HA 0.186 nan 4.420 nan 0.000 0.266 132 P C -0.296 177.144 177.300 0.233 0.000 1.193 132 P CA 0.168 63.472 63.100 0.340 0.000 0.770 132 P CB 0.153 31.942 31.700 0.148 0.000 0.836 133 K N -0.573 119.962 120.400 0.225 0.000 3.125 133 K HA -0.135 4.185 4.320 0.000 0.000 0.268 133 K C 0.139 176.848 176.600 0.182 0.000 1.078 133 K CA 1.119 57.507 56.287 0.168 0.000 0.775 133 K CB -2.646 29.911 32.500 0.095 0.000 1.253 133 K HN 0.727 nan 8.250 nan 0.000 0.486 134 T N -3.216 111.483 114.554 0.242 0.000 3.200 134 T HA 0.091 4.441 4.350 0.000 0.000 0.284 134 T C 0.355 175.230 174.700 0.291 0.000 1.009 134 T CA 0.205 62.450 62.100 0.241 0.000 0.907 134 T CB 0.509 69.503 68.868 0.210 0.000 1.120 134 T HN 0.323 nan 8.240 nan 0.000 0.534 135 T N -1.194 113.530 114.554 0.282 0.000 2.908 135 T HA 0.770 5.120 4.350 0.000 0.000 0.290 135 T C -0.653 174.189 174.700 0.237 0.000 1.034 135 T CA -0.663 61.591 62.100 0.258 0.000 1.010 135 T CB 2.212 71.270 68.868 0.317 0.000 1.068 135 T HN 0.140 nan 8.240 nan 0.000 0.481 136 S N 0.283 116.106 115.700 0.204 0.000 2.638 136 S HA 0.839 5.309 4.470 0.000 0.000 0.274 136 S C -0.834 173.861 174.600 0.159 0.000 1.157 136 S CA -0.301 58.024 58.200 0.208 0.000 0.826 136 S CB 1.866 65.194 63.200 0.215 0.000 1.139 136 S HN 1.255 nan 8.310 nan 0.000 0.474 137 T N 0.755 115.402 114.554 0.157 0.000 2.637 137 T HA 0.621 4.971 4.350 0.000 0.000 0.303 137 T C -1.903 172.870 174.700 0.122 0.000 1.288 137 T CA -0.536 61.634 62.100 0.117 0.000 1.040 137 T CB 0.362 69.259 68.868 0.049 0.000 1.644 137 T HN 0.576 nan 8.240 nan 0.000 0.480 138 L N 1.744 123.027 121.223 0.100 0.000 2.330 138 L HA 0.564 4.904 4.340 0.000 0.000 0.271 138 L C -0.454 176.443 176.870 0.044 0.000 1.013 138 L CA -1.306 53.586 54.840 0.087 0.000 0.816 138 L CB 1.349 43.468 42.059 0.100 0.000 1.287 138 L HN 0.614 nan 8.230 nan 0.000 0.435 139 D N 1.375 121.789 120.400 0.024 0.000 2.488 139 D HA -0.032 4.608 4.640 0.000 0.000 0.238 139 D C 0.432 176.750 176.300 0.029 0.000 1.138 139 D CA 0.448 54.449 54.000 0.001 0.000 0.873 139 D CB 0.581 41.377 40.800 -0.007 0.000 1.183 139 D HN 0.676 nan 8.370 nan 0.000 0.458 140 N N 0.813 119.534 118.700 0.034 0.000 2.204 140 N HA 0.169 4.909 4.740 0.000 0.000 0.219 140 N C 1.105 176.639 175.510 0.041 0.000 1.151 140 N CA -0.101 52.993 53.050 0.073 0.000 0.867 140 N CB 0.809 39.367 38.487 0.119 0.000 1.043 140 N HN 0.502 nan 8.380 nan 0.000 0.516 141 G N 0.962 109.733 108.800 -0.049 0.000 2.268 141 G HA2 -0.299 3.661 3.960 0.000 0.000 0.240 141 G HA3 -0.299 3.661 3.960 0.000 0.000 0.240 141 G C 0.672 175.347 174.900 -0.374 0.000 1.010 141 G CA 0.498 45.469 45.100 -0.216 0.000 0.618 141 G HN 0.554 nan 8.290 nan 0.000 0.516 142 H N -1.494 117.568 119.070 -0.013 0.000 2.735 142 H HA 0.447 5.003 4.556 0.000 0.000 0.250 142 H C 0.117 175.420 175.328 -0.042 0.000 0.948 142 H CA 0.621 56.654 56.048 -0.025 0.000 1.137 142 H CB 0.692 30.440 29.762 -0.024 0.000 1.440 142 H HN 0.282 nan 8.280 nan 0.000 0.444 143 L N 1.625 122.891 121.223 0.072 0.000 2.371 143 L HA 0.247 4.587 4.340 0.000 0.000 0.262 143 L C 0.508 177.358 176.870 -0.034 0.000 1.006 143 L CA -0.766 54.071 54.840 -0.004 0.000 0.818 143 L CB 1.821 43.864 42.059 -0.027 0.000 1.354 143 L HN 0.143 nan 8.230 nan 0.000 0.415 144 T N -1.288 113.223 114.554 -0.071 0.000 2.868 144 T HA 0.452 4.802 4.350 0.000 0.000 0.292 144 T C 1.340 175.945 174.700 -0.158 0.000 1.028 144 T CA 0.038 62.069 62.100 -0.116 0.000 1.059 144 T CB 0.937 69.715 68.868 -0.150 0.000 0.991 144 T HN 0.671 nan 8.240 nan 0.000 0.531 145 A N 1.809 124.502 122.820 -0.213 0.000 1.917 145 A HA 0.040 4.360 4.320 0.000 0.000 0.219 145 A C 2.652 180.024 177.584 -0.354 0.000 1.182 145 A CA 2.160 54.053 52.037 -0.239 0.000 0.633 145 A CB -1.574 17.283 19.000 -0.238 0.000 0.819 145 A HN 1.288 nan 8.150 nan 0.000 0.448 146 A N -0.965 121.500 122.820 -0.591 0.000 1.902 146 A HA -0.206 4.114 4.320 0.000 0.000 0.217 146 A C 2.112 179.586 177.584 -0.182 0.000 1.181 146 A CA 1.642 53.408 52.037 -0.452 0.000 0.623 146 A CB -0.577 18.147 19.000 -0.460 0.000 0.818 146 A HN 0.659 nan 8.150 nan 0.000 0.443 147 Q N -0.622 119.087 119.800 -0.151 0.000 2.124 147 Q HA -0.110 4.230 4.340 0.000 0.000 0.202 147 Q C 1.969 177.942 176.000 -0.045 0.000 0.977 147 Q CA 1.524 57.275 55.803 -0.087 0.000 0.850 147 Q CB -0.300 28.385 28.738 -0.088 0.000 0.901 147 Q HN 0.769 nan 8.270 nan 0.000 0.429 148 I N 0.020 120.563 120.570 -0.045 0.000 2.233 148 I HA -0.240 3.930 4.170 0.000 0.000 0.243 148 I C 2.098 178.268 176.117 0.087 0.000 1.093 148 I CA 0.832 62.158 61.300 0.043 0.000 1.380 148 I CB -0.184 37.812 38.000 -0.007 0.000 1.067 148 I HN 0.156 nan 8.210 nan 0.000 0.413 149 I N 0.394 120.964 120.570 0.001 0.000 2.118 149 I HA -0.354 3.816 4.170 0.000 0.000 0.241 149 I C 2.772 178.863 176.117 -0.045 0.000 1.070 149 I CA 1.451 62.748 61.300 -0.005 0.000 1.327 149 I CB -0.529 37.499 38.000 0.047 0.000 1.034 149 I HN 0.373 nan 8.210 nan 0.000 0.405 150 Q N 0.579 120.359 119.800 -0.034 0.000 2.045 150 Q HA -0.318 4.022 4.340 0.000 0.000 0.206 150 Q C 2.211 178.162 176.000 -0.081 0.000 0.991 150 Q CA 2.337 58.106 55.803 -0.056 0.000 0.851 150 Q CB -0.471 28.244 28.738 -0.039 0.000 0.911 150 Q HN 0.572 nan 8.270 nan 0.000 0.418 151 H N -0.477 118.499 119.070 -0.157 0.000 2.265 151 H HA -0.166 4.390 4.556 0.000 0.000 0.295 151 H C 1.851 176.953 175.328 -0.377 0.000 1.084 151 H CA 2.705 58.614 56.048 -0.233 0.000 1.261 151 H CB -0.403 29.218 29.762 -0.235 0.000 1.360 151 H HN 0.450 nan 8.280 nan 0.000 0.487 152 H N -0.244 118.545 119.070 -0.468 0.000 2.395 152 H HA 0.002 4.558 4.556 0.000 0.000 0.299 152 H C 2.294 176.767 175.328 -1.425 0.000 1.070 152 H CA 1.357 56.859 56.048 -0.910 0.000 1.356 152 H CB 0.120 29.375 29.762 -0.845 0.000 1.401 152 H HN 0.536 nan 8.280 nan 0.000 0.524 153 E N 0.186 119.877 120.200 -0.848 0.000 2.110 153 E HA -0.160 4.190 4.350 0.000 0.000 0.193 153 E C 2.334 178.857 176.600 -0.128 0.000 0.988 153 E CA 0.765 56.929 56.400 -0.394 0.000 0.804 153 E CB -0.073 29.599 29.700 -0.046 0.000 0.745 153 E HN 0.506 nan 8.360 nan 0.000 0.458 154 A N 1.177 123.863 122.820 -0.224 0.000 1.930 154 A HA -0.136 4.184 4.320 0.000 0.000 0.217 154 A C 2.144 179.653 177.584 -0.124 0.000 1.175 154 A CA 0.861 52.814 52.037 -0.140 0.000 0.627 154 A CB -0.477 18.427 19.000 -0.161 0.000 0.815 154 A HN 0.124 nan 8.150 nan 0.000 0.443 155 I N -1.640 118.774 120.570 -0.260 0.000 2.226 155 I HA -0.266 3.904 4.170 0.000 0.000 0.245 155 I C 2.389 178.616 176.117 0.183 0.000 1.100 155 I CA 0.988 62.222 61.300 -0.110 0.000 1.374 155 I CB -0.391 37.494 38.000 -0.192 0.000 1.057 155 I HN 0.482 nan 8.210 nan 0.000 0.413 156 W N 1.504 122.930 121.300 0.209 0.000 2.388 156 W HA 0.113 4.773 4.660 0.000 0.000 0.294 156 W C 1.581 178.207 176.519 0.178 0.000 1.212 156 W CA -0.051 57.481 57.345 0.311 0.000 1.271 156 W CB -1.189 28.422 29.460 0.252 0.000 1.126 156 W HN -0.030 nan 8.180 nan 0.000 0.535 157 A N 0.833 123.921 122.820 0.448 0.000 2.522 157 A HA 0.424 4.744 4.320 0.000 0.000 0.256 157 A C 1.440 179.126 177.584 0.170 0.000 1.086 157 A CA 1.510 53.783 52.037 0.394 0.000 0.763 157 A CB -0.555 18.674 19.000 0.382 0.000 1.024 157 A HN 0.797 nan 8.150 nan 0.000 0.502 158 G N 2.276 111.149 108.800 0.121 0.000 2.579 158 G HA2 -0.359 3.601 3.960 0.000 0.000 0.222 158 G HA3 -0.359 3.601 3.960 0.000 0.000 0.222 158 G C 1.448 176.303 174.900 -0.075 0.000 1.201 158 G CA 0.894 46.010 45.100 0.026 0.000 0.710 158 G HN 0.918 nan 8.290 nan 0.000 0.516 159 R N -0.229 120.166 120.500 -0.176 0.000 2.062 159 R HA 0.294 4.634 4.340 0.000 0.000 0.226 159 R C 2.192 178.029 176.300 -0.772 0.000 1.125 159 R CA 2.092 57.889 56.100 -0.504 0.000 0.966 159 R CB -0.213 29.681 30.300 -0.676 0.000 0.861 159 R HN 0.471 nan 8.270 nan 0.000 0.433 160 F N 0.105 119.978 119.950 -0.129 0.000 2.712 160 F HA 0.325 4.852 4.527 -0.000 0.000 0.297 160 F C 0.598 176.380 175.800 -0.030 0.000 1.114 160 F CA -0.307 57.556 58.000 -0.228 0.000 1.305 160 F CB 0.488 39.395 39.000 -0.155 0.000 1.086 160 F HN -0.018 nan 8.300 nan 0.000 0.599 161 L N -2.579 118.725 121.223 0.134 0.000 2.765 161 L HA 0.717 5.057 4.340 0.000 0.000 0.263 161 L C -1.345 175.553 176.870 0.046 0.000 1.068 161 L CA -0.731 54.149 54.840 0.067 0.000 0.903 161 L CB 1.928 43.966 42.059 -0.033 0.000 1.512 161 L HN -0.328 nan 8.230 nan 0.000 0.404 162 T N 1.062 115.619 114.554 0.006 0.000 2.807 162 T HA 0.593 4.943 4.350 0.000 0.000 0.279 162 T C -0.601 174.095 174.700 -0.005 0.000 0.993 162 T CA -0.083 62.049 62.100 0.053 0.000 0.970 162 T CB 0.990 69.896 68.868 0.064 0.000 0.950 162 T HN 0.336 nan 8.240 nan 0.000 0.441 163 F N 2.338 122.345 119.950 0.095 0.000 2.443 163 F HA 0.350 4.877 4.527 0.000 0.000 0.353 163 F C 0.659 176.500 175.800 0.069 0.000 1.101 163 F CA -0.734 57.322 58.000 0.093 0.000 1.226 163 F CB 0.475 39.532 39.000 0.094 0.000 1.140 163 F HN 0.258 nan 8.300 nan 0.000 0.557 164 L N 2.716 124.080 121.223 0.236 0.000 2.371 164 L HA 0.287 4.627 4.340 0.000 0.000 0.272 164 L C 0.083 177.041 176.870 0.147 0.000 1.124 164 L CA -0.374 54.555 54.840 0.148 0.000 0.816 164 L CB 0.826 42.950 42.059 0.108 0.000 1.129 164 L HN 0.508 nan 8.230 nan 0.000 0.448 165 S N 4.288 120.048 115.700 0.099 0.000 2.410 165 S HA 0.622 5.092 4.470 0.000 0.000 0.304 165 S C -0.125 174.510 174.600 0.059 0.000 1.095 165 S CA -0.547 57.699 58.200 0.076 0.000 1.089 165 S CB 0.495 63.730 63.200 0.058 0.000 0.968 165 S HN 0.330 nan 8.310 nan 0.000 0.480 166 L N 0.000 121.258 121.223 0.058 0.000 2.949 166 L HA 0.000 4.340 4.340 0.000 0.000 0.249 166 L CA 0.000 54.869 54.840 0.048 0.000 0.813 166 L CB 0.000 42.094 42.059 0.058 0.000 0.961 166 L HN 0.000 nan 8.230 nan 0.000 0.502