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 3is8_1_W DATA FIRST_RESID 2 DATA SEQUENCE KGDKKVIQHL NKILGNELIA INQYFLHSRM WNDWGLKRLG AHEYHESIDE DATA SEQUENCE MKHADKLIER ILFLEGLPNL QDLGKLLIGE NTQEMLQCDL NLELKATKDL DATA SEQUENCE REAIVHCEQV HDYVSRDLLK DILESEEEHI DYLETQLGLI QKVGLENYLQ DATA SEQUENCE SHMHE 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.539 176.600 -0.102 0.000 0.988 2 K CA 0.000 56.211 56.287 -0.126 0.000 0.838 2 K CB 0.000 32.450 32.500 -0.083 0.000 1.064 3 G N 0.455 109.189 108.800 -0.109 0.000 2.647 3 G HA2 0.332 4.295 3.960 0.005 0.000 0.271 3 G HA3 0.332 4.295 3.960 0.005 0.000 0.271 3 G C -0.175 174.697 174.900 -0.046 0.000 1.300 3 G CA 0.156 45.217 45.100 -0.066 0.000 0.997 3 G HN 0.779 nan 8.290 nan 0.000 0.533 4 D N -0.934 119.447 120.400 -0.031 0.000 2.390 4 D HA 0.035 4.678 4.640 0.005 0.000 0.249 4 D C 1.495 177.772 176.300 -0.038 0.000 1.144 4 D CA -0.161 53.825 54.000 -0.023 0.000 0.880 4 D CB 1.373 42.174 40.800 0.002 0.000 1.182 4 D HN 0.196 nan 8.370 nan 0.000 0.451 5 K N 2.985 123.362 120.400 -0.039 0.000 2.074 5 K HA -0.141 4.182 4.320 0.005 0.000 0.209 5 K C 2.115 178.664 176.600 -0.084 0.000 1.048 5 K CA 1.729 57.985 56.287 -0.052 0.000 0.926 5 K CB -0.212 32.264 32.500 -0.041 0.000 0.713 5 K HN 0.452 nan 8.250 nan 0.000 0.444 6 K N -0.402 119.932 120.400 -0.110 0.000 2.167 6 K HA 0.134 4.457 4.320 0.005 0.000 0.203 6 K C 2.278 178.719 176.600 -0.265 0.000 1.052 6 K CA 1.075 57.224 56.287 -0.230 0.000 0.956 6 K CB -0.835 31.491 32.500 -0.288 0.000 0.735 6 K HN 0.334 nan 8.250 nan 0.000 0.451 7 V N 1.584 121.381 119.914 -0.195 0.000 2.252 7 V HA -0.271 3.853 4.120 0.005 0.000 0.249 7 V C 2.172 178.253 176.094 -0.023 0.000 1.056 7 V CA 2.114 64.370 62.300 -0.073 0.000 1.022 7 V CB -0.525 31.282 31.823 -0.027 0.000 0.641 7 V HN 0.365 nan 8.190 nan 0.000 0.445 8 I N -0.722 119.823 120.570 -0.042 0.000 2.208 8 I HA -0.347 3.827 4.170 0.005 0.000 0.245 8 I C 2.652 178.744 176.117 -0.041 0.000 1.097 8 I CA 1.780 63.062 61.300 -0.031 0.000 1.363 8 I CB -0.384 37.594 38.000 -0.038 0.000 1.051 8 I HN 0.406 nan 8.210 nan 0.000 0.413 9 Q N -0.070 119.679 119.800 -0.086 0.000 2.050 9 Q HA -0.236 4.107 4.340 0.005 0.000 0.202 9 Q C 2.365 178.293 176.000 -0.121 0.000 0.980 9 Q CA 1.474 57.202 55.803 -0.124 0.000 0.840 9 Q CB -0.025 28.592 28.738 -0.202 0.000 0.898 9 Q HN 0.537 nan 8.270 nan 0.000 0.424 10 H N 0.234 119.237 119.070 -0.110 0.000 2.319 10 H HA -0.162 4.397 4.556 0.005 0.000 0.297 10 H C 2.199 177.499 175.328 -0.047 0.000 1.097 10 H CA 1.585 57.584 56.048 -0.081 0.000 1.285 10 H CB -0.267 29.430 29.762 -0.107 0.000 1.368 10 H HN 0.271 nan 8.280 nan 0.000 0.495 11 L N 0.449 121.724 121.223 0.086 0.000 2.079 11 L HA -0.195 4.148 4.340 0.005 0.000 0.210 11 L C 2.313 179.198 176.870 0.026 0.000 1.081 11 L CA 0.947 55.815 54.840 0.046 0.000 0.752 11 L CB -0.392 41.687 42.059 0.032 0.000 0.896 11 L HN 0.223 nan 8.230 nan 0.000 0.433 12 N N 0.090 118.794 118.700 0.007 0.000 2.331 12 N HA -0.161 4.582 4.740 0.005 0.000 0.180 12 N C 1.775 177.281 175.510 -0.006 0.000 1.019 12 N CA 0.983 54.030 53.050 -0.006 0.000 0.881 12 N CB 0.061 38.534 38.487 -0.023 0.000 0.972 12 N HN 0.348 nan 8.380 nan 0.000 0.435 13 K N 0.647 121.045 120.400 -0.003 0.000 2.031 13 K HA 0.012 4.336 4.320 0.005 0.000 0.205 13 K C 1.794 178.409 176.600 0.025 0.000 1.049 13 K CA 0.561 56.850 56.287 0.003 0.000 0.939 13 K CB 0.108 32.608 32.500 0.000 0.000 0.717 13 K HN -0.060 nan 8.250 nan 0.000 0.438 14 I N 1.893 122.489 120.570 0.043 0.000 2.194 14 I HA -0.283 3.891 4.170 0.005 0.000 0.246 14 I C 2.403 178.537 176.117 0.029 0.000 1.093 14 I CA 1.018 62.342 61.300 0.040 0.000 1.355 14 I CB -1.327 36.695 38.000 0.037 0.000 1.046 14 I HN 0.284 nan 8.210 nan 0.000 0.413 15 L N 1.761 122.997 121.223 0.022 0.000 2.083 15 L HA -0.063 4.280 4.340 0.005 0.000 0.209 15 L C 2.411 179.283 176.870 0.003 0.000 1.083 15 L CA 2.197 57.046 54.840 0.015 0.000 0.752 15 L CB -1.327 40.737 42.059 0.010 0.000 0.899 15 L HN 0.215 nan 8.230 nan 0.000 0.433 16 G N -0.763 108.036 108.800 -0.001 0.000 2.418 16 G HA2 -0.317 3.647 3.960 0.005 0.000 0.217 16 G HA3 -0.317 3.647 3.960 0.005 0.000 0.217 16 G C 1.404 176.297 174.900 -0.012 0.000 1.158 16 G CA 1.043 46.137 45.100 -0.010 0.000 0.771 16 G HN 0.614 nan 8.290 nan 0.000 0.545 17 N N 0.189 118.890 118.700 0.002 0.000 2.142 17 N HA -0.076 4.667 4.740 0.005 0.000 0.186 17 N C 2.038 177.540 175.510 -0.014 0.000 1.023 17 N CA 0.821 53.872 53.050 0.002 0.000 0.852 17 N CB -0.047 38.457 38.487 0.029 0.000 0.998 17 N HN 0.152 nan 8.380 nan 0.000 0.424 18 E N 1.363 121.566 120.200 0.006 0.000 2.070 18 E HA -0.176 4.177 4.350 0.005 0.000 0.197 18 E C 2.139 178.704 176.600 -0.058 0.000 1.004 18 E CA 0.913 57.312 56.400 -0.001 0.000 0.805 18 E CB -0.428 29.295 29.700 0.038 0.000 0.744 18 E HN 0.447 nan 8.360 nan 0.000 0.451 19 L N 0.354 121.546 121.223 -0.051 0.000 2.141 19 L HA -0.114 4.229 4.340 0.005 0.000 0.209 19 L C 2.533 179.346 176.870 -0.096 0.000 1.094 19 L CA 0.603 55.401 54.840 -0.069 0.000 0.763 19 L CB -0.321 41.707 42.059 -0.051 0.000 0.908 19 L HN 0.081 nan 8.230 nan 0.000 0.437 20 I N -0.131 120.383 120.570 -0.094 0.000 2.202 20 I HA -0.269 3.904 4.170 0.005 0.000 0.242 20 I C 2.797 178.786 176.117 -0.213 0.000 1.091 20 I CA 1.208 62.439 61.300 -0.114 0.000 1.368 20 I CB -0.454 37.499 38.000 -0.078 0.000 1.058 20 I HN 0.190 nan 8.210 nan 0.000 0.410 21 A N 1.000 123.649 122.820 -0.286 0.000 1.933 21 A HA -0.159 4.164 4.320 0.005 0.000 0.218 21 A C 2.282 179.476 177.584 -0.650 0.000 1.175 21 A CA 1.360 52.997 52.037 -0.667 0.000 0.628 21 A CB -0.820 17.850 19.000 -0.550 0.000 0.814 21 A HN 0.363 nan 8.150 nan 0.000 0.444 22 I N 0.149 120.542 120.570 -0.294 0.000 2.151 22 I HA -0.325 3.848 4.170 0.005 0.000 0.243 22 I C 2.118 178.193 176.117 -0.070 0.000 1.080 22 I CA 1.707 62.921 61.300 -0.145 0.000 1.339 22 I CB -0.384 37.553 38.000 -0.105 0.000 1.039 22 I HN 0.308 nan 8.210 nan 0.000 0.409 23 N N -0.068 118.569 118.700 -0.106 0.000 2.250 23 N HA -0.165 4.578 4.740 0.005 0.000 0.181 23 N C 1.717 177.203 175.510 -0.041 0.000 1.017 23 N CA 0.730 53.752 53.050 -0.046 0.000 0.866 23 N CB -0.255 38.189 38.487 -0.071 0.000 0.985 23 N HN 0.399 nan 8.380 nan 0.000 0.429 24 Q N -0.555 119.163 119.800 -0.137 0.000 2.046 24 Q HA -0.144 4.199 4.340 0.005 0.000 0.200 24 Q C 1.110 177.089 176.000 -0.035 0.000 0.975 24 Q CA 1.275 56.969 55.803 -0.182 0.000 0.836 24 Q CB -0.063 28.572 28.738 -0.172 0.000 0.896 24 Q HN 0.346 nan 8.270 nan 0.000 0.428 25 Y N -0.673 119.625 120.300 -0.003 0.000 2.263 25 Y HA -0.137 4.416 4.550 0.005 0.000 0.292 25 Y C 1.959 177.922 175.900 0.105 0.000 1.130 25 Y CA 0.350 58.516 58.100 0.109 0.000 1.179 25 Y CB -1.014 37.536 38.460 0.150 0.000 0.998 25 Y HN 0.203 nan 8.280 nan 0.000 0.532 26 F N 0.010 120.044 119.950 0.140 0.000 2.134 26 F HA -0.201 4.329 4.527 0.005 0.000 0.299 26 F C 2.270 178.114 175.800 0.073 0.000 1.097 26 F CA 1.121 59.183 58.000 0.105 0.000 1.264 26 F CB -0.392 38.634 39.000 0.043 0.000 1.001 26 F HN 0.040 nan 8.300 nan 0.000 0.479 27 L N -0.208 121.110 121.223 0.158 0.000 2.027 27 L HA -0.179 4.164 4.340 0.005 0.000 0.206 27 L C 2.320 179.159 176.870 -0.052 0.000 1.074 27 L CA 1.995 56.854 54.840 0.033 0.000 0.745 27 L CB -1.170 40.879 42.059 -0.018 0.000 0.898 27 L HN 0.202 nan 8.230 nan 0.000 0.433 28 H N -1.529 117.481 119.070 -0.099 0.000 2.319 28 H HA -0.207 4.352 4.556 0.005 0.000 0.297 28 H C 2.468 177.650 175.328 -0.243 0.000 1.097 28 H CA 1.332 57.191 56.048 -0.314 0.000 1.285 28 H CB -0.057 29.558 29.762 -0.244 0.000 1.368 28 H HN 0.504 nan 8.280 nan 0.000 0.495 29 S N 0.366 116.138 115.700 0.120 0.000 2.359 29 S HA -0.214 4.259 4.470 0.005 0.000 0.223 29 S C 2.162 176.756 174.600 -0.010 0.000 1.039 29 S CA 1.476 59.755 58.200 0.132 0.000 1.042 29 S CB 0.012 63.206 63.200 -0.010 0.000 0.915 29 S HN 0.226 nan 8.310 nan 0.000 0.439 30 R N 0.447 120.851 120.500 -0.161 0.000 2.148 30 R HA 0.286 4.629 4.340 0.005 0.000 0.223 30 R C 2.309 178.488 176.300 -0.202 0.000 1.088 30 R CA 1.065 57.067 56.100 -0.163 0.000 0.985 30 R CB -0.737 29.482 30.300 -0.136 0.000 0.880 30 R HN 0.530 nan 8.270 nan 0.000 0.451 31 M N -1.587 117.820 119.600 -0.322 0.000 2.077 31 M HA -0.166 4.317 4.480 0.005 0.000 0.261 31 M C 1.456 177.325 176.300 -0.719 0.000 1.070 31 M CA 1.375 56.264 55.300 -0.685 0.000 1.125 31 M CB -0.294 31.784 32.600 -0.869 0.000 1.339 31 M HN 0.140 nan 8.290 nan 0.000 0.409 32 W N 1.340 122.456 121.300 -0.308 0.000 2.321 32 W HA -0.179 4.484 4.660 0.005 0.000 0.306 32 W C 2.025 178.550 176.519 0.009 0.000 1.217 32 W CA 1.423 58.760 57.345 -0.013 0.000 1.257 32 W CB -1.498 28.010 29.460 0.080 0.000 1.145 32 W HN 0.439 nan 8.180 nan 0.000 0.509 33 N N -0.048 118.739 118.700 0.145 0.000 2.142 33 N HA -0.201 4.543 4.740 0.005 0.000 0.186 33 N C 1.299 176.840 175.510 0.052 0.000 1.023 33 N CA 1.553 54.651 53.050 0.080 0.000 0.852 33 N CB -0.541 37.950 38.487 0.007 0.000 0.998 33 N HN 0.019 nan 8.380 nan 0.000 0.424 34 D N 0.049 120.419 120.400 -0.049 0.000 2.178 34 D HA -0.162 4.481 4.640 0.005 0.000 0.201 34 D C 1.102 177.462 176.300 0.100 0.000 0.980 34 D CA 0.877 54.852 54.000 -0.042 0.000 0.842 34 D CB 0.051 40.747 40.800 -0.173 0.000 0.948 34 D HN 0.300 nan 8.370 nan 0.000 0.472 35 W N 0.297 121.652 121.300 0.092 0.000 2.937 35 W HA 0.324 4.987 4.660 0.005 0.000 0.245 35 W C 1.725 178.295 176.519 0.085 0.000 1.306 35 W CA 1.036 58.438 57.345 0.096 0.000 1.470 35 W CB -0.696 28.850 29.460 0.143 0.000 1.132 35 W HN 0.231 nan 8.180 nan 0.000 0.675 36 G N 0.596 109.555 108.800 0.265 0.000 2.143 36 G HA2 -0.308 3.655 3.960 0.005 0.000 0.248 36 G HA3 -0.308 3.655 3.960 0.005 0.000 0.248 36 G C 0.146 175.136 174.900 0.151 0.000 0.991 36 G CA -0.090 45.113 45.100 0.171 0.000 0.689 36 G HN 0.217 nan 8.290 nan 0.000 0.522 37 L N 0.555 121.916 121.223 0.231 0.000 2.466 37 L HA 0.292 4.635 4.340 0.005 0.000 0.248 37 L C 1.787 178.725 176.870 0.112 0.000 1.240 37 L CA -0.628 54.304 54.840 0.153 0.000 1.180 37 L CB 0.318 42.506 42.059 0.215 0.000 1.413 37 L HN 0.004 nan 8.230 nan 0.000 0.406 38 K N 0.628 121.077 120.400 0.082 0.000 2.217 38 K HA -0.064 4.259 4.320 0.005 0.000 0.202 38 K C 1.898 178.542 176.600 0.074 0.000 1.051 38 K CA 0.652 56.989 56.287 0.084 0.000 0.952 38 K CB 0.154 32.700 32.500 0.076 0.000 0.736 38 K HN 0.411 nan 8.250 nan 0.000 0.453 39 R N 0.943 121.475 120.500 0.053 0.000 2.075 39 R HA 0.021 4.364 4.340 0.005 0.000 0.232 39 R C 2.386 178.744 176.300 0.095 0.000 1.126 39 R CA 0.741 56.887 56.100 0.076 0.000 0.963 39 R CB -0.131 30.192 30.300 0.039 0.000 0.858 39 R HN 0.062 nan 8.270 nan 0.000 0.435 40 L N -0.689 120.516 121.223 -0.031 0.000 2.027 40 L HA -0.086 4.257 4.340 0.005 0.000 0.206 40 L C 2.470 179.333 176.870 -0.013 0.000 1.074 40 L CA 1.472 56.147 54.840 -0.276 0.000 0.745 40 L CB -0.644 40.866 42.059 -0.916 0.000 0.898 40 L HN 0.429 nan 8.230 nan 0.000 0.433 41 G N -0.695 108.195 108.800 0.150 0.000 2.446 41 G HA2 -0.294 3.669 3.960 0.005 0.000 0.217 41 G HA3 -0.294 3.669 3.960 0.005 0.000 0.217 41 G C 1.703 176.720 174.900 0.195 0.000 1.168 41 G CA 0.845 46.101 45.100 0.260 0.000 0.771 41 G HN 0.492 nan 8.290 nan 0.000 0.551 42 A N -0.332 122.584 122.820 0.160 0.000 1.930 42 A HA -0.071 4.252 4.320 0.005 0.000 0.217 42 A C 2.156 179.934 177.584 0.322 0.000 1.175 42 A CA 1.780 53.942 52.037 0.208 0.000 0.627 42 A CB -0.756 18.345 19.000 0.168 0.000 0.815 42 A HN 0.473 nan 8.150 nan 0.000 0.443 43 H N -0.391 118.767 119.070 0.147 0.000 2.389 43 H HA -0.115 4.444 4.556 0.005 0.000 0.299 43 H C 2.021 177.381 175.328 0.053 0.000 1.081 43 H CA 1.969 58.056 56.048 0.066 0.000 1.345 43 H CB 0.045 29.779 29.762 -0.047 0.000 1.393 43 H HN 0.581 nan 8.280 nan 0.000 0.520 44 E N -0.088 120.299 120.200 0.311 0.000 2.106 44 E HA -0.186 4.167 4.350 0.005 0.000 0.192 44 E C 2.119 178.833 176.600 0.189 0.000 0.984 44 E CA 0.960 57.537 56.400 0.295 0.000 0.806 44 E CB -0.528 29.472 29.700 0.499 0.000 0.750 44 E HN 0.465 nan 8.360 nan 0.000 0.458 45 Y N 0.587 120.896 120.300 0.015 0.000 2.128 45 Y HA -0.288 4.265 4.550 0.006 0.000 0.284 45 Y C 2.128 177.935 175.900 -0.154 0.000 1.154 45 Y CA 2.408 60.435 58.100 -0.121 0.000 1.149 45 Y CB -0.323 38.012 38.460 -0.207 0.000 0.976 45 Y HN 0.256 nan 8.280 nan 0.000 0.505 46 H N -0.411 118.582 119.070 -0.128 0.000 2.423 46 H HA -0.100 4.459 4.556 0.005 0.000 0.297 46 H C 1.987 177.133 175.328 -0.304 0.000 1.075 46 H CA 1.322 57.203 56.048 -0.277 0.000 1.342 46 H CB 0.150 29.765 29.762 -0.245 0.000 1.395 46 H HN 0.420 nan 8.280 nan 0.000 0.530 47 E N 0.571 120.662 120.200 -0.182 0.000 2.058 47 E HA -0.133 4.220 4.350 0.005 0.000 0.194 47 E C 2.390 178.964 176.600 -0.044 0.000 0.997 47 E CA 0.719 56.983 56.400 -0.227 0.000 0.801 47 E CB -0.364 29.155 29.700 -0.301 0.000 0.746 47 E HN 0.221 nan 8.360 nan 0.000 0.450 48 S N 0.272 115.992 115.700 0.032 0.000 2.356 48 S HA -0.107 4.366 4.470 0.005 0.000 0.223 48 S C 1.971 176.503 174.600 -0.114 0.000 1.032 48 S CA 0.783 59.026 58.200 0.071 0.000 1.005 48 S CB -0.099 63.191 63.200 0.151 0.000 0.867 48 S HN 0.123 nan 8.310 nan 0.000 0.449 49 I N 2.044 122.438 120.570 -0.292 0.000 2.264 49 I HA -0.145 4.028 4.170 0.005 0.000 0.248 49 I C 1.994 177.971 176.117 -0.233 0.000 1.111 49 I CA 1.406 62.522 61.300 -0.306 0.000 1.382 49 I CB -1.404 36.330 38.000 -0.443 0.000 1.060 49 I HN 0.323 nan 8.210 nan 0.000 0.418 50 D N 0.851 121.102 120.400 -0.249 0.000 2.117 50 D HA -0.156 4.487 4.640 0.005 0.000 0.197 50 D C 2.120 178.090 176.300 -0.551 0.000 0.987 50 D CA 1.004 54.795 54.000 -0.348 0.000 0.829 50 D CB -0.060 40.536 40.800 -0.340 0.000 0.961 50 D HN 0.354 nan 8.370 nan 0.000 0.460 51 E N 0.191 120.177 120.200 -0.355 0.000 2.150 51 E HA -0.098 4.255 4.350 0.005 0.000 0.193 51 E C 2.256 178.765 176.600 -0.152 0.000 0.985 51 E CA 0.422 56.668 56.400 -0.256 0.000 0.814 51 E CB -0.283 29.354 29.700 -0.105 0.000 0.752 51 E HN 0.427 nan 8.360 nan 0.000 0.466 52 M N 0.709 120.223 119.600 -0.144 0.000 2.108 52 M HA -0.167 4.316 4.480 0.005 0.000 0.261 52 M C 2.204 178.463 176.300 -0.069 0.000 1.066 52 M CA 1.524 56.766 55.300 -0.097 0.000 1.107 52 M CB -0.275 32.262 32.600 -0.106 0.000 1.356 52 M HN -0.030 nan 8.290 nan 0.000 0.406 53 K N -0.683 119.656 120.400 -0.101 0.000 2.097 53 K HA -0.135 4.188 4.320 0.005 0.000 0.205 53 K C 1.700 178.345 176.600 0.076 0.000 1.050 53 K CA 1.309 57.577 56.287 -0.032 0.000 0.938 53 K CB -0.355 32.119 32.500 -0.044 0.000 0.718 53 K HN 0.564 nan 8.250 nan 0.000 0.442 54 H N 0.083 119.147 119.070 -0.011 0.000 2.352 54 H HA -0.113 4.447 4.556 0.005 0.000 0.299 54 H C 2.214 177.539 175.328 -0.004 0.000 1.097 54 H CA 0.733 56.780 56.048 -0.001 0.000 1.311 54 H CB 0.024 29.790 29.762 0.007 0.000 1.377 54 H HN 0.272 nan 8.280 nan 0.000 0.504 55 A N 0.977 123.866 122.820 0.115 0.000 1.902 55 A HA -0.233 4.090 4.320 0.005 0.000 0.217 55 A C 2.060 179.665 177.584 0.035 0.000 1.181 55 A CA 1.874 53.941 52.037 0.051 0.000 0.623 55 A CB -0.404 18.603 19.000 0.012 0.000 0.818 55 A HN 0.385 nan 8.150 nan 0.000 0.443 56 D N -0.316 120.102 120.400 0.029 0.000 2.104 56 D HA -0.159 4.484 4.640 0.005 0.000 0.194 56 D C 1.902 178.219 176.300 0.028 0.000 0.994 56 D CA 1.636 55.648 54.000 0.019 0.000 0.830 56 D CB -0.197 40.609 40.800 0.011 0.000 0.959 56 D HN 0.467 nan 8.370 nan 0.000 0.452 57 K N -0.491 119.934 120.400 0.042 0.000 2.097 57 K HA -0.047 4.277 4.320 0.005 0.000 0.205 57 K C 2.358 178.977 176.600 0.033 0.000 1.050 57 K CA 0.604 56.912 56.287 0.034 0.000 0.938 57 K CB -0.041 32.482 32.500 0.039 0.000 0.718 57 K HN 0.202 nan 8.250 nan 0.000 0.442 58 L N 0.663 121.908 121.223 0.037 0.000 2.027 58 L HA -0.173 4.170 4.340 0.005 0.000 0.206 58 L C 2.251 179.141 176.870 0.034 0.000 1.074 58 L CA 1.105 55.965 54.840 0.033 0.000 0.745 58 L CB -0.407 41.671 42.059 0.031 0.000 0.898 58 L HN 0.151 nan 8.230 nan 0.000 0.433 59 I N -0.113 120.474 120.570 0.029 0.000 2.151 59 I HA -0.331 3.842 4.170 0.005 0.000 0.243 59 I C 2.478 178.618 176.117 0.038 0.000 1.080 59 I CA 1.569 62.884 61.300 0.026 0.000 1.339 59 I CB -0.382 37.628 38.000 0.016 0.000 1.039 59 I HN 0.313 nan 8.210 nan 0.000 0.409 60 E N 0.213 120.436 120.200 0.039 0.000 2.077 60 E HA -0.277 4.076 4.350 0.005 0.000 0.193 60 E C 2.233 178.886 176.600 0.089 0.000 0.989 60 E CA 1.141 57.571 56.400 0.050 0.000 0.800 60 E CB -0.137 29.579 29.700 0.026 0.000 0.746 60 E HN 0.290 nan 8.360 nan 0.000 0.452 61 R N 1.183 121.733 120.500 0.083 0.000 2.073 61 R HA -0.045 4.298 4.340 0.005 0.000 0.229 61 R C 2.041 178.430 176.300 0.149 0.000 1.120 61 R CA 0.976 57.155 56.100 0.131 0.000 0.967 61 R CB -0.352 30.002 30.300 0.090 0.000 0.862 61 R HN 0.112 nan 8.270 nan 0.000 0.436 62 I N 0.225 120.845 120.570 0.084 0.000 2.163 62 I HA -0.279 3.894 4.170 0.005 0.000 0.243 62 I C 1.641 177.787 176.117 0.048 0.000 1.085 62 I CA 0.795 62.125 61.300 0.051 0.000 1.347 62 I CB -0.318 37.699 38.000 0.027 0.000 1.044 62 I HN 0.174 nan 8.210 nan 0.000 0.408 63 L N -0.013 121.248 121.223 0.064 0.000 2.012 63 L HA -0.254 4.089 4.340 0.005 0.000 0.210 63 L C 2.411 179.332 176.870 0.084 0.000 1.073 63 L CA 1.947 56.823 54.840 0.060 0.000 0.748 63 L CB -1.475 40.623 42.059 0.066 0.000 0.891 63 L HN 0.247 nan 8.230 nan 0.000 0.431 64 F N 0.023 119.973 119.950 0.000 0.000 2.171 64 F HA -0.182 4.347 4.527 0.003 0.000 0.300 64 F C 2.074 177.875 175.800 0.002 0.000 1.090 64 F CA 1.272 59.273 58.000 0.002 0.000 1.293 64 F CB -0.285 38.718 39.000 0.005 0.000 1.013 64 F HN -0.000 nan 8.300 nan 0.000 0.486 65 L N 0.549 121.661 121.223 -0.186 0.000 2.610 65 L HA -0.031 4.312 4.340 0.005 0.000 0.232 65 L C 0.422 177.184 176.870 -0.181 0.000 1.149 65 L CA 0.553 55.243 54.840 -0.249 0.000 0.872 65 L CB -0.676 41.340 42.059 -0.073 0.000 0.992 65 L HN 0.112 nan 8.230 nan 0.000 0.447 66 E N 0.211 120.326 120.200 -0.142 0.000 2.416 66 E HA -0.149 4.204 4.350 0.005 0.000 0.249 66 E C 0.371 176.935 176.600 -0.061 0.000 1.124 66 E CA 0.793 57.137 56.400 -0.094 0.000 0.732 66 E CB -1.536 28.098 29.700 -0.110 0.000 1.286 66 E HN 0.569 nan 8.360 nan 0.000 0.394 67 G N -0.409 108.366 108.800 -0.042 0.000 2.820 67 G HA2 0.727 4.690 3.960 0.005 0.000 0.291 67 G HA3 0.727 4.690 3.960 0.005 0.000 0.291 67 G C -0.250 174.638 174.900 -0.019 0.000 1.323 67 G CA -0.891 44.191 45.100 -0.031 0.000 1.055 67 G HN 0.042 nan 8.290 nan 0.000 0.520 68 L N 1.455 122.667 121.223 -0.019 0.000 2.295 68 L HA 0.313 4.656 4.340 0.005 0.000 0.281 68 L C -2.265 174.597 176.870 -0.013 0.000 1.018 68 L CA -1.651 53.180 54.840 -0.015 0.000 0.841 68 L CB 1.933 43.981 42.059 -0.018 0.000 1.218 68 L HN 0.231 nan 8.230 nan 0.000 0.424 69 P HA 0.011 nan 4.420 nan 0.000 0.267 69 P C -0.653 176.641 177.300 -0.011 0.000 1.209 69 P CA -0.124 62.972 63.100 -0.006 0.000 0.763 69 P CB 0.436 32.136 31.700 -0.000 0.000 0.816 70 N N 3.506 122.198 118.700 -0.014 0.000 2.500 70 N HA 0.120 4.863 4.740 0.005 0.000 0.236 70 N C -0.175 175.324 175.510 -0.018 0.000 1.022 70 N CA -0.138 52.902 53.050 -0.017 0.000 0.935 70 N CB -0.083 38.391 38.487 -0.021 0.000 1.147 70 N HN 0.152 nan 8.380 nan 0.000 0.512 71 L N 2.638 123.850 121.223 -0.019 0.000 2.667 71 L HA 0.251 4.594 4.340 0.005 0.000 0.232 71 L C 1.888 178.743 176.870 -0.026 0.000 1.138 71 L CA 0.201 55.027 54.840 -0.023 0.000 0.921 71 L CB 0.178 42.223 42.059 -0.024 0.000 1.180 71 L HN 0.506 nan 8.230 nan 0.000 0.487 72 Q N -0.100 119.686 119.800 -0.024 0.000 2.204 72 Q HA 0.023 4.366 4.340 0.005 0.000 0.198 72 Q C -0.026 175.959 176.000 -0.025 0.000 0.946 72 Q CA 0.982 56.770 55.803 -0.024 0.000 0.859 72 Q CB 0.421 29.147 28.738 -0.021 0.000 0.946 72 Q HN 0.255 nan 8.270 nan 0.000 0.474 73 D N 0.979 121.364 120.400 -0.024 0.000 2.316 73 D HA 0.189 4.833 4.640 0.005 0.000 0.245 73 D C -1.015 175.269 176.300 -0.026 0.000 1.171 73 D CA -0.186 53.800 54.000 -0.024 0.000 0.856 73 D CB 1.215 42.002 40.800 -0.022 0.000 1.090 73 D HN 0.122 nan 8.370 nan 0.000 0.476 74 L N 3.162 124.369 121.223 -0.027 0.000 2.295 74 L HA 0.440 4.783 4.340 0.005 0.000 0.281 74 L C 0.690 177.544 176.870 -0.027 0.000 1.018 74 L CA -0.358 54.464 54.840 -0.031 0.000 0.841 74 L CB 1.141 43.179 42.059 -0.036 0.000 1.218 74 L HN 0.362 nan 8.230 nan 0.000 0.424 75 G N 3.262 112.046 108.800 -0.026 0.000 2.590 75 G HA2 0.034 3.997 3.960 0.005 0.000 0.276 75 G HA3 0.034 3.997 3.960 0.005 0.000 0.276 75 G C -0.531 174.356 174.900 -0.022 0.000 1.337 75 G CA -0.615 44.473 45.100 -0.020 0.000 1.030 75 G HN 0.699 nan 8.290 nan 0.000 0.534 76 K N -0.329 120.063 120.400 -0.014 0.000 2.312 76 K HA 0.258 4.581 4.320 0.005 0.000 0.287 76 K C -0.485 176.106 176.600 -0.014 0.000 1.062 76 K CA -0.720 55.560 56.287 -0.011 0.000 0.934 76 K CB 0.275 32.774 32.500 -0.002 0.000 1.027 76 K HN 0.050 nan 8.250 nan 0.000 0.478 77 L N 5.966 127.174 121.223 -0.024 0.000 2.418 77 L HA 0.112 4.456 4.340 0.005 0.000 0.274 77 L C -0.124 176.740 176.870 -0.010 0.000 1.135 77 L CA 0.417 55.236 54.840 -0.036 0.000 0.870 77 L CB 0.396 42.422 42.059 -0.055 0.000 1.154 77 L HN 0.559 nan 8.230 nan 0.000 0.462 78 L N 5.532 126.763 121.223 0.013 0.000 2.334 78 L HA 0.292 4.635 4.340 0.005 0.000 0.286 78 L C -0.243 176.680 176.870 0.089 0.000 1.108 78 L CA -0.261 54.614 54.840 0.059 0.000 0.875 78 L CB -0.007 42.108 42.059 0.093 0.000 1.246 78 L HN 0.348 nan 8.230 nan 0.000 0.439 79 I N 2.430 123.050 120.570 0.084 0.000 2.359 79 I HA 0.470 4.643 4.170 0.005 0.000 0.294 79 I C 0.825 177.067 176.117 0.209 0.000 0.987 79 I CA -0.219 61.173 61.300 0.154 0.000 1.225 79 I CB 1.394 39.427 38.000 0.054 0.000 1.366 79 I HN 0.435 nan 8.210 nan 0.000 0.466 80 G N 3.991 112.972 108.800 0.301 0.000 2.471 80 G HA2 0.540 4.503 3.960 0.005 0.000 0.332 80 G HA3 0.540 4.503 3.960 0.005 0.000 0.332 80 G C 0.185 175.134 174.900 0.082 0.000 1.176 80 G CA -0.277 44.883 45.100 0.101 0.000 0.949 80 G HN 0.682 nan 8.290 nan 0.000 0.488 81 E N -0.769 119.483 120.200 0.088 0.000 2.460 81 E HA 0.065 4.418 4.350 0.005 0.000 0.200 81 E C 0.231 176.943 176.600 0.186 0.000 1.011 81 E CA -0.010 56.476 56.400 0.143 0.000 0.912 81 E CB 0.440 30.196 29.700 0.093 0.000 0.953 81 E HN 0.572 nan 8.360 nan 0.000 0.494 82 N N -1.058 117.709 118.700 0.112 0.000 2.647 82 N HA -0.024 4.719 4.740 0.005 0.000 0.266 82 N C 0.557 176.148 175.510 0.135 0.000 1.373 82 N CA -0.223 52.861 53.050 0.057 0.000 0.807 82 N CB 0.947 39.410 38.487 -0.041 0.000 1.513 82 N HN -0.174 nan 8.380 nan 0.000 0.505 83 T N -1.538 113.157 114.554 0.235 0.000 2.821 83 T HA -0.180 4.173 4.350 0.005 0.000 0.267 83 T C 1.369 176.224 174.700 0.259 0.000 1.046 83 T CA 1.924 64.316 62.100 0.487 0.000 1.139 83 T CB -0.317 69.011 68.868 0.766 0.000 0.871 83 T HN 0.570 nan 8.240 nan 0.000 0.454 84 Q N 0.377 120.237 119.800 0.102 0.000 2.061 84 Q HA -0.127 4.216 4.340 0.005 0.000 0.204 84 Q C 2.410 178.423 176.000 0.021 0.000 0.984 84 Q CA 2.047 57.861 55.803 0.018 0.000 0.846 84 Q CB -0.088 28.640 28.738 -0.017 0.000 0.902 84 Q HN 0.721 nan 8.270 nan 0.000 0.421 85 E N -0.378 119.838 120.200 0.026 0.000 2.072 85 E HA -0.195 4.158 4.350 0.005 0.000 0.191 85 E C 2.019 178.617 176.600 -0.003 0.000 0.985 85 E CA 1.324 57.734 56.400 0.016 0.000 0.801 85 E CB -0.064 29.650 29.700 0.023 0.000 0.750 85 E HN 0.418 nan 8.360 nan 0.000 0.452 86 M N 0.447 119.996 119.600 -0.086 0.000 2.080 86 M HA -0.200 4.283 4.480 0.005 0.000 0.260 86 M C 2.288 178.554 176.300 -0.057 0.000 1.068 86 M CA 1.456 56.540 55.300 -0.361 0.000 1.109 86 M CB -0.323 31.725 32.600 -0.920 0.000 1.342 86 M HN 0.088 nan 8.290 nan 0.000 0.405 87 L N -0.497 120.785 121.223 0.098 0.000 2.046 87 L HA -0.221 4.122 4.340 0.005 0.000 0.208 87 L C 2.687 179.580 176.870 0.039 0.000 1.077 87 L CA 1.136 56.036 54.840 0.100 0.000 0.747 87 L CB -0.602 41.468 42.059 0.018 0.000 0.896 87 L HN 0.296 nan 8.230 nan 0.000 0.432 88 Q N -0.543 119.272 119.800 0.024 0.000 2.119 88 Q HA -0.171 4.172 4.340 0.005 0.000 0.201 88 Q C 2.321 178.359 176.000 0.063 0.000 0.972 88 Q CA 1.847 57.663 55.803 0.021 0.000 0.847 88 Q CB -0.389 28.355 28.738 0.009 0.000 0.903 88 Q HN 0.496 nan 8.270 nan 0.000 0.433 89 C N 0.624 119.987 119.300 0.106 0.000 2.432 89 C HA -0.122 4.341 4.460 0.005 0.000 0.277 89 C C 2.089 177.210 174.990 0.219 0.000 1.249 89 C CA 0.878 59.997 59.018 0.168 0.000 1.725 89 C CB -0.953 26.940 27.740 0.255 0.000 2.028 89 C HN 0.585 nan 8.230 nan 0.000 0.477 90 D N 0.661 121.221 120.400 0.268 0.000 2.104 90 D HA -0.127 4.516 4.640 0.005 0.000 0.194 90 D C 1.891 178.283 176.300 0.153 0.000 0.994 90 D CA 0.996 55.177 54.000 0.302 0.000 0.830 90 D CB -0.690 40.192 40.800 0.137 0.000 0.959 90 D HN 0.350 nan 8.370 nan 0.000 0.452 91 L N 1.189 122.442 121.223 0.050 0.000 2.046 91 L HA -0.143 4.200 4.340 0.005 0.000 0.208 91 L C 1.494 178.394 176.870 0.050 0.000 1.077 91 L CA 1.652 56.496 54.840 0.007 0.000 0.747 91 L CB -0.631 41.411 42.059 -0.029 0.000 0.896 91 L HN -0.086 nan 8.230 nan 0.000 0.432 92 N N -0.223 118.517 118.700 0.067 0.000 2.104 92 N HA -0.211 4.532 4.740 0.005 0.000 0.190 92 N C 1.838 177.400 175.510 0.087 0.000 1.024 92 N CA 1.722 54.812 53.050 0.067 0.000 0.853 92 N CB -0.608 37.918 38.487 0.065 0.000 1.008 92 N HN 0.346 nan 8.380 nan 0.000 0.424 93 L N 1.961 123.259 121.223 0.126 0.000 2.046 93 L HA -0.102 4.242 4.340 0.005 0.000 0.208 93 L C 2.000 178.960 176.870 0.150 0.000 1.077 93 L CA 1.688 56.611 54.840 0.139 0.000 0.747 93 L CB -0.414 41.758 42.059 0.188 0.000 0.896 93 L HN 0.052 nan 8.230 nan 0.000 0.432 94 E N -0.371 119.935 120.200 0.177 0.000 2.110 94 E HA -0.194 4.159 4.350 0.005 0.000 0.193 94 E C 2.316 178.984 176.600 0.114 0.000 0.988 94 E CA 1.317 57.821 56.400 0.173 0.000 0.804 94 E CB -0.330 29.456 29.700 0.143 0.000 0.745 94 E HN 0.529 nan 8.360 nan 0.000 0.458 95 L N 0.832 122.105 121.223 0.083 0.000 2.083 95 L HA -0.185 4.158 4.340 0.005 0.000 0.209 95 L C 2.523 179.430 176.870 0.062 0.000 1.083 95 L CA 1.088 55.965 54.840 0.063 0.000 0.752 95 L CB -0.362 41.725 42.059 0.047 0.000 0.899 95 L HN 0.045 nan 8.230 nan 0.000 0.433 96 K N 0.913 121.352 120.400 0.065 0.000 2.062 96 K HA -0.059 4.265 4.320 0.005 0.000 0.205 96 K C 2.004 178.641 176.600 0.062 0.000 1.051 96 K CA 1.566 57.887 56.287 0.057 0.000 0.941 96 K CB -0.431 32.101 32.500 0.052 0.000 0.719 96 K HN 0.148 nan 8.250 nan 0.000 0.440 97 A N -0.167 122.698 122.820 0.076 0.000 1.948 97 A HA -0.178 4.146 4.320 0.005 0.000 0.220 97 A C 2.394 180.021 177.584 0.071 0.000 1.177 97 A CA 2.403 54.488 52.037 0.079 0.000 0.636 97 A CB -1.258 17.808 19.000 0.109 0.000 0.815 97 A HN 0.478 nan 8.150 nan 0.000 0.449 98 T N -1.260 113.337 114.554 0.072 0.000 2.851 98 T HA -0.065 4.288 4.350 0.005 0.000 0.262 98 T C 1.992 176.721 174.700 0.048 0.000 1.043 98 T CA 1.579 63.715 62.100 0.061 0.000 1.140 98 T CB -0.170 68.738 68.868 0.067 0.000 0.872 98 T HN 0.603 nan 8.240 nan 0.000 0.446 99 K N 0.613 121.042 120.400 0.049 0.000 2.044 99 K HA -0.177 4.147 4.320 0.005 0.000 0.210 99 K C 1.721 178.350 176.600 0.049 0.000 1.049 99 K CA 2.097 58.411 56.287 0.045 0.000 0.927 99 K CB -0.112 32.414 32.500 0.044 0.000 0.713 99 K HN 0.223 nan 8.250 nan 0.000 0.443 100 D N 0.494 120.929 120.400 0.057 0.000 2.178 100 D HA -0.135 4.509 4.640 0.005 0.000 0.202 100 D C 1.869 178.204 176.300 0.060 0.000 0.974 100 D CA 0.595 54.639 54.000 0.074 0.000 0.841 100 D CB -0.098 40.749 40.800 0.077 0.000 0.953 100 D HN 0.127 nan 8.370 nan 0.000 0.478 101 L N 0.997 122.244 121.223 0.039 0.000 2.046 101 L HA -0.101 4.243 4.340 0.005 0.000 0.208 101 L C 2.296 179.161 176.870 -0.008 0.000 1.077 101 L CA 1.459 56.306 54.840 0.012 0.000 0.747 101 L CB -0.730 41.338 42.059 0.015 0.000 0.896 101 L HN -0.003 nan 8.230 nan 0.000 0.432 102 R N -0.643 119.860 120.500 0.006 0.000 2.092 102 R HA -0.148 4.195 4.340 0.005 0.000 0.231 102 R C 2.056 178.343 176.300 -0.021 0.000 1.119 102 R CA 1.222 57.322 56.100 -0.001 0.000 0.970 102 R CB -0.213 30.095 30.300 0.014 0.000 0.864 102 R HN 0.484 nan 8.270 nan 0.000 0.440 103 E N 0.514 120.706 120.200 -0.013 0.000 2.106 103 E HA -0.145 4.208 4.350 0.005 0.000 0.192 103 E C 2.024 178.477 176.600 -0.244 0.000 0.984 103 E CA 1.073 57.454 56.400 -0.031 0.000 0.806 103 E CB -0.046 29.708 29.700 0.089 0.000 0.750 103 E HN 0.362 nan 8.360 nan 0.000 0.458 104 A N 0.949 123.578 122.820 -0.319 0.000 1.930 104 A HA -0.134 4.189 4.320 0.005 0.000 0.217 104 A C 2.123 179.556 177.584 -0.252 0.000 1.175 104 A CA 0.917 52.631 52.037 -0.538 0.000 0.627 104 A CB -0.437 18.420 19.000 -0.239 0.000 0.815 104 A HN 0.118 nan 8.150 nan 0.000 0.443 105 I N -0.606 119.890 120.570 -0.122 0.000 2.315 105 I HA -0.186 3.987 4.170 0.005 0.000 0.248 105 I C 2.308 178.402 176.117 -0.038 0.000 1.117 105 I CA 0.797 62.065 61.300 -0.053 0.000 1.404 105 I CB -0.211 37.778 38.000 -0.019 0.000 1.071 105 I HN 0.135 nan 8.210 nan 0.000 0.419 106 V N 0.254 120.138 119.914 -0.049 0.000 2.332 106 V HA -0.367 3.757 4.120 0.005 0.000 0.248 106 V C 2.438 178.501 176.094 -0.052 0.000 1.055 106 V CA 2.347 64.625 62.300 -0.037 0.000 1.038 106 V CB -0.812 30.991 31.823 -0.034 0.000 0.651 106 V HN 0.482 nan 8.190 nan 0.000 0.450 107 H N -1.257 117.722 119.070 -0.152 0.000 2.321 107 H HA -0.198 4.360 4.556 0.005 0.000 0.300 107 H C 2.385 177.647 175.328 -0.111 0.000 1.087 107 H CA 2.367 58.340 56.048 -0.126 0.000 1.319 107 H CB -0.176 29.483 29.762 -0.173 0.000 1.379 107 H HN 0.447 nan 8.280 nan 0.000 0.501 108 C N 0.408 119.736 119.300 0.047 0.000 2.398 108 C HA -0.161 4.302 4.460 0.005 0.000 0.276 108 C C 2.656 177.596 174.990 -0.084 0.000 1.222 108 C CA 1.580 60.589 59.018 -0.014 0.000 1.746 108 C CB -0.706 27.018 27.740 -0.026 0.000 2.039 108 C HN 0.686 nan 8.230 nan 0.000 0.470 109 E N 0.685 120.859 120.200 -0.043 0.000 2.051 109 E HA -0.204 4.150 4.350 0.005 0.000 0.192 109 E C 2.142 178.732 176.600 -0.016 0.000 0.991 109 E CA 1.515 57.914 56.400 -0.000 0.000 0.799 109 E CB -0.457 29.287 29.700 0.073 0.000 0.748 109 E HN 0.611 nan 8.360 nan 0.000 0.449 110 Q N -0.530 119.222 119.800 -0.080 0.000 2.082 110 Q HA -0.188 4.156 4.340 0.005 0.000 0.211 110 Q C 2.010 177.838 176.000 -0.287 0.000 1.002 110 Q CA 2.415 58.120 55.803 -0.162 0.000 0.868 110 Q CB -0.209 28.359 28.738 -0.284 0.000 0.931 110 Q HN 0.454 nan 8.270 nan 0.000 0.414 111 V N -3.552 116.208 119.914 -0.257 0.000 3.514 111 V HA 0.097 4.220 4.120 0.005 0.000 0.301 111 V C -0.513 175.359 176.094 -0.371 0.000 1.346 111 V CA 0.077 62.173 62.300 -0.341 0.000 1.156 111 V CB -0.352 31.401 31.823 -0.117 0.000 1.029 111 V HN 0.454 nan 8.190 nan 0.000 0.428 112 H N -0.671 118.186 119.070 -0.354 0.000 2.969 112 H HA -0.138 4.420 4.556 0.004 0.000 0.269 112 H C 0.310 175.168 175.328 -0.783 0.000 1.230 112 H CA 1.104 56.699 56.048 -0.755 0.000 1.123 112 H CB -2.215 27.392 29.762 -0.258 0.000 1.289 112 H HN 0.724 nan 8.280 nan 0.000 0.364 113 D N 0.347 120.502 120.400 -0.407 0.000 2.631 113 D HA 0.109 4.753 4.640 0.005 0.000 0.227 113 D C 0.917 177.119 176.300 -0.163 0.000 1.146 113 D CA -0.299 53.587 54.000 -0.190 0.000 1.009 113 D CB -0.483 40.278 40.800 -0.066 0.000 1.057 113 D HN 0.255 nan 8.370 nan 0.000 0.509 114 Y N 0.627 120.973 120.300 0.077 0.000 2.293 114 Y HA -0.155 4.397 4.550 0.004 0.000 0.291 114 Y C 2.371 178.295 175.900 0.040 0.000 1.137 114 Y CA 0.381 58.511 58.100 0.051 0.000 1.202 114 Y CB -0.431 38.051 38.460 0.037 0.000 0.990 114 Y HN 0.180 nan 8.280 nan 0.000 0.537 115 V N -1.199 118.818 119.914 0.173 0.000 2.307 115 V HA -0.256 3.867 4.120 0.005 0.000 0.245 115 V C 2.274 178.415 176.094 0.078 0.000 1.045 115 V CA 2.029 64.395 62.300 0.109 0.000 1.024 115 V CB -0.904 30.976 31.823 0.096 0.000 0.651 115 V HN 0.324 nan 8.190 nan 0.000 0.449 116 S N -0.233 115.510 115.700 0.071 0.000 2.359 116 S HA -0.261 4.212 4.470 0.005 0.000 0.224 116 S C 2.104 176.725 174.600 0.035 0.000 1.035 116 S CA 2.011 60.239 58.200 0.048 0.000 1.018 116 S CB -0.441 62.782 63.200 0.038 0.000 0.876 116 S HN 0.601 nan 8.310 nan 0.000 0.448 117 R N 1.257 121.783 120.500 0.043 0.000 2.103 117 R HA -0.185 4.159 4.340 0.005 0.000 0.242 117 R C 1.727 178.054 176.300 0.046 0.000 1.142 117 R CA 2.094 58.221 56.100 0.046 0.000 0.960 117 R CB -0.468 29.884 30.300 0.086 0.000 0.858 117 R HN 0.258 nan 8.270 nan 0.000 0.439 118 D N 0.113 120.550 120.400 0.061 0.000 2.097 118 D HA -0.148 4.495 4.640 0.005 0.000 0.195 118 D C 1.880 178.191 176.300 0.019 0.000 0.989 118 D CA 1.024 55.050 54.000 0.043 0.000 0.827 118 D CB -0.063 40.766 40.800 0.049 0.000 0.966 118 D HN 0.192 nan 8.370 nan 0.000 0.456 119 L N 0.152 121.385 121.223 0.016 0.000 2.043 119 L HA -0.198 4.146 4.340 0.005 0.000 0.212 119 L C 1.946 178.801 176.870 -0.025 0.000 1.075 119 L CA 1.302 56.140 54.840 -0.002 0.000 0.752 119 L CB -0.173 41.889 42.059 0.005 0.000 0.891 119 L HN 0.201 nan 8.230 nan 0.000 0.432 120 L N -0.883 120.330 121.223 -0.017 0.000 2.209 120 L HA -0.160 4.183 4.340 0.005 0.000 0.207 120 L C 2.816 179.665 176.870 -0.034 0.000 1.094 120 L CA 0.624 55.444 54.840 -0.034 0.000 0.790 120 L CB -0.450 41.596 42.059 -0.022 0.000 0.932 120 L HN 0.085 nan 8.230 nan 0.000 0.447 121 K N -0.118 120.275 120.400 -0.013 0.000 2.097 121 K HA -0.195 4.128 4.320 0.005 0.000 0.206 121 K C 1.529 178.121 176.600 -0.013 0.000 1.049 121 K CA 1.847 58.131 56.287 -0.004 0.000 0.933 121 K CB -0.452 32.056 32.500 0.013 0.000 0.717 121 K HN 0.390 nan 8.250 nan 0.000 0.442 122 D N 0.231 120.617 120.400 -0.023 0.000 2.123 122 D HA 0.032 4.675 4.640 0.005 0.000 0.200 122 D C 1.956 178.210 176.300 -0.076 0.000 0.976 122 D CA 1.560 55.543 54.000 -0.028 0.000 0.831 122 D CB -0.206 40.583 40.800 -0.018 0.000 0.974 122 D HN 0.425 nan 8.370 nan 0.000 0.469 123 I N 0.593 121.063 120.570 -0.166 0.000 2.264 123 I HA -0.239 3.934 4.170 0.005 0.000 0.248 123 I C 2.345 178.367 176.117 -0.159 0.000 1.111 123 I CA 0.528 61.614 61.300 -0.356 0.000 1.382 123 I CB -0.151 37.611 38.000 -0.397 0.000 1.060 123 I HN 0.028 nan 8.210 nan 0.000 0.418 124 L N 1.061 122.245 121.223 -0.065 0.000 2.056 124 L HA -0.205 4.139 4.340 0.005 0.000 0.207 124 L C 2.425 179.313 176.870 0.031 0.000 1.078 124 L CA 1.865 56.704 54.840 -0.002 0.000 0.749 124 L CB -0.724 41.338 42.059 0.005 0.000 0.901 124 L HN 0.230 nan 8.230 nan 0.000 0.433 125 E N -1.208 119.007 120.200 0.024 0.000 2.051 125 E HA -0.258 4.095 4.350 0.005 0.000 0.192 125 E C 2.252 178.900 176.600 0.080 0.000 0.991 125 E CA 1.376 57.804 56.400 0.048 0.000 0.799 125 E CB -0.200 29.522 29.700 0.038 0.000 0.748 125 E HN 0.579 nan 8.360 nan 0.000 0.449 126 S N 0.189 115.943 115.700 0.091 0.000 2.368 126 S HA -0.156 4.317 4.470 0.005 0.000 0.225 126 S C 1.733 176.459 174.600 0.210 0.000 1.030 126 S CA 1.283 59.581 58.200 0.162 0.000 0.999 126 S CB -0.266 63.086 63.200 0.253 0.000 0.844 126 S HN 0.288 nan 8.310 nan 0.000 0.459 127 E N 1.230 121.547 120.200 0.195 0.000 2.150 127 E HA -0.111 4.242 4.350 0.005 0.000 0.193 127 E C 2.018 178.736 176.600 0.196 0.000 0.985 127 E CA 0.955 57.495 56.400 0.233 0.000 0.814 127 E CB -0.431 29.381 29.700 0.187 0.000 0.752 127 E HN 0.739 nan 8.360 nan 0.000 0.466 128 E N 1.026 121.310 120.200 0.140 0.000 2.110 128 E HA -0.165 4.188 4.350 0.005 0.000 0.193 128 E C 1.976 178.659 176.600 0.138 0.000 0.988 128 E CA 0.803 57.272 56.400 0.116 0.000 0.804 128 E CB -0.050 29.699 29.700 0.082 0.000 0.745 128 E HN 0.379 nan 8.360 nan 0.000 0.458 129 E N -0.101 120.193 120.200 0.157 0.000 2.110 129 E HA -0.201 4.153 4.350 0.005 0.000 0.193 129 E C 2.043 178.805 176.600 0.271 0.000 0.988 129 E CA 0.847 57.354 56.400 0.179 0.000 0.804 129 E CB -0.158 29.633 29.700 0.150 0.000 0.745 129 E HN 0.398 nan 8.360 nan 0.000 0.458 130 H N 0.245 119.414 119.070 0.165 0.000 2.389 130 H HA -0.040 4.519 4.556 0.005 0.000 0.299 130 H C 2.203 177.655 175.328 0.207 0.000 1.081 130 H CA 0.802 56.972 56.048 0.203 0.000 1.345 130 H CB 0.190 30.065 29.762 0.188 0.000 1.393 130 H HN 0.101 nan 8.280 nan 0.000 0.520 131 I N 0.633 121.292 120.570 0.149 0.000 2.163 131 I HA -0.280 3.893 4.170 0.005 0.000 0.243 131 I C 2.366 178.506 176.117 0.039 0.000 1.085 131 I CA 1.573 62.896 61.300 0.039 0.000 1.347 131 I CB -0.254 37.779 38.000 0.056 0.000 1.044 131 I HN 0.323 nan 8.210 nan 0.000 0.408 132 D N 0.217 120.671 120.400 0.089 0.000 2.116 132 D HA -0.302 4.341 4.640 0.005 0.000 0.193 132 D C 2.093 178.433 176.300 0.066 0.000 0.998 132 D CA 1.622 55.666 54.000 0.073 0.000 0.836 132 D CB -0.264 40.596 40.800 0.101 0.000 0.951 132 D HN 0.394 nan 8.370 nan 0.000 0.449 133 Y N 0.324 120.651 120.300 0.045 0.000 2.097 133 Y HA -0.201 4.353 4.550 0.005 0.000 0.282 133 Y C 1.962 177.829 175.900 -0.055 0.000 1.152 133 Y CA 1.377 59.492 58.100 0.025 0.000 1.136 133 Y CB -0.602 37.941 38.460 0.138 0.000 0.975 133 Y HN 0.012 nan 8.280 nan 0.000 0.498 134 L N 0.978 122.050 121.223 -0.251 0.000 2.017 134 L HA -0.192 4.152 4.340 0.005 0.000 0.208 134 L C 2.382 179.072 176.870 -0.300 0.000 1.073 134 L CA 1.989 56.616 54.840 -0.356 0.000 0.745 134 L CB -1.353 40.580 42.059 -0.211 0.000 0.894 134 L HN 0.367 nan 8.230 nan 0.000 0.432 135 E N -1.500 118.589 120.200 -0.185 0.000 2.106 135 E HA -0.172 4.181 4.350 0.005 0.000 0.192 135 E C 1.959 178.452 176.600 -0.178 0.000 0.984 135 E CA 1.543 57.854 56.400 -0.148 0.000 0.806 135 E CB -0.103 29.547 29.700 -0.084 0.000 0.750 135 E HN 0.460 nan 8.360 nan 0.000 0.458 136 T N 1.140 115.577 114.554 -0.195 0.000 2.821 136 T HA -0.134 4.220 4.350 0.005 0.000 0.267 136 T C 1.741 176.291 174.700 -0.251 0.000 1.046 136 T CA 0.904 62.900 62.100 -0.175 0.000 1.139 136 T CB -0.048 68.747 68.868 -0.121 0.000 0.871 136 T HN 0.046 nan 8.240 nan 0.000 0.454 137 Q N 0.531 120.084 119.800 -0.412 0.000 2.079 137 Q HA 0.065 4.408 4.340 0.005 0.000 0.200 137 Q C 2.346 178.029 176.000 -0.530 0.000 0.974 137 Q CA 0.828 56.335 55.803 -0.494 0.000 0.840 137 Q CB -0.787 27.563 28.738 -0.648 0.000 0.898 137 Q HN 0.331 nan 8.270 nan 0.000 0.430 138 L N 0.167 121.155 121.223 -0.391 0.000 2.046 138 L HA -0.058 4.285 4.340 0.005 0.000 0.208 138 L C 2.222 178.942 176.870 -0.250 0.000 1.077 138 L CA 2.093 56.748 54.840 -0.307 0.000 0.747 138 L CB -1.534 40.402 42.059 -0.206 0.000 0.896 138 L HN 0.304 nan 8.230 nan 0.000 0.432 139 G N -1.399 107.281 108.800 -0.200 0.000 2.443 139 G HA2 -0.182 3.781 3.960 0.005 0.000 0.219 139 G HA3 -0.182 3.781 3.960 0.005 0.000 0.219 139 G C 1.694 176.514 174.900 -0.133 0.000 1.131 139 G CA 0.468 45.484 45.100 -0.139 0.000 0.775 139 G HN 0.370 nan 8.290 nan 0.000 0.547 140 L N -0.156 120.963 121.223 -0.172 0.000 2.179 140 L HA 0.149 4.492 4.340 0.005 0.000 0.208 140 L C 2.671 179.462 176.870 -0.132 0.000 1.096 140 L CA 0.213 54.995 54.840 -0.097 0.000 0.779 140 L CB -0.194 41.873 42.059 0.014 0.000 0.922 140 L HN 0.163 nan 8.230 nan 0.000 0.443 141 I N -0.473 119.898 120.570 -0.333 0.000 2.286 141 I HA -0.283 3.890 4.170 0.005 0.000 0.248 141 I C 2.574 178.620 176.117 -0.119 0.000 1.115 141 I CA 1.046 62.187 61.300 -0.266 0.000 1.392 141 I CB -0.150 37.628 38.000 -0.371 0.000 1.065 141 I HN 0.351 nan 8.210 nan 0.000 0.418 142 Q N 0.627 120.360 119.800 -0.112 0.000 2.137 142 Q HA -0.122 4.221 4.340 0.005 0.000 0.198 142 Q C 2.143 178.119 176.000 -0.041 0.000 0.960 142 Q CA 1.243 57.006 55.803 -0.067 0.000 0.847 142 Q CB -0.195 28.504 28.738 -0.064 0.000 0.915 142 Q HN 0.532 nan 8.270 nan 0.000 0.448 143 K N 0.420 120.798 120.400 -0.037 0.000 2.031 143 K HA -0.055 4.268 4.320 0.005 0.000 0.205 143 K C 2.083 178.684 176.600 0.000 0.000 1.049 143 K CA 1.583 57.860 56.287 -0.016 0.000 0.939 143 K CB 0.057 32.550 32.500 -0.012 0.000 0.717 143 K HN 0.188 nan 8.250 nan 0.000 0.438 144 V N -2.600 117.325 119.914 0.018 0.000 3.644 144 V HA 0.353 4.476 4.120 0.005 0.000 0.267 144 V C 0.469 176.584 176.094 0.035 0.000 1.277 144 V CA 0.246 62.567 62.300 0.035 0.000 1.096 144 V CB -0.252 31.611 31.823 0.066 0.000 0.828 144 V HN 0.368 nan 8.190 nan 0.000 0.446 145 G N 0.199 109.013 108.800 0.024 0.000 2.712 145 G HA2 -0.106 3.857 3.960 0.005 0.000 0.686 145 G HA3 -0.106 3.857 3.960 0.005 0.000 0.686 145 G C -0.396 174.532 174.900 0.046 0.000 1.181 145 G CA -0.111 45.000 45.100 0.019 0.000 0.762 145 G HN 0.730 nan 8.290 nan 0.000 0.641 146 L N 0.666 121.903 121.223 0.023 0.000 2.046 146 L HA 0.067 4.411 4.340 0.005 0.000 0.208 146 L C 2.557 179.473 176.870 0.077 0.000 1.077 146 L CA 3.080 57.947 54.840 0.045 0.000 0.747 146 L CB -0.475 41.587 42.059 0.005 0.000 0.896 146 L HN 0.808 nan 8.230 nan 0.000 0.432 147 E N -0.703 119.520 120.200 0.038 0.000 2.072 147 E HA -0.193 4.160 4.350 0.005 0.000 0.191 147 E C 1.894 178.512 176.600 0.030 0.000 0.985 147 E CA 1.125 57.539 56.400 0.024 0.000 0.801 147 E CB -0.215 29.487 29.700 0.003 0.000 0.750 147 E HN 0.528 nan 8.360 nan 0.000 0.452 148 N N 0.561 119.284 118.700 0.039 0.000 2.104 148 N HA -0.192 4.551 4.740 0.005 0.000 0.190 148 N C 1.614 177.160 175.510 0.059 0.000 1.024 148 N CA 0.976 54.047 53.050 0.034 0.000 0.853 148 N CB -0.515 37.993 38.487 0.034 0.000 1.008 148 N HN 0.247 nan 8.380 nan 0.000 0.424 149 Y N 1.508 121.810 120.300 0.003 0.000 2.145 149 Y HA -0.089 4.464 4.550 0.005 0.000 0.286 149 Y C 2.117 178.070 175.900 0.088 0.000 1.145 149 Y CA 1.412 59.536 58.100 0.040 0.000 1.148 149 Y CB -0.355 38.093 38.460 -0.021 0.000 0.981 149 Y HN -0.010 nan 8.280 nan 0.000 0.507 150 L N 0.025 121.294 121.223 0.076 0.000 2.056 150 L HA -0.250 4.093 4.340 0.005 0.000 0.207 150 L C 2.663 179.485 176.870 -0.080 0.000 1.078 150 L CA 1.794 56.632 54.840 -0.005 0.000 0.749 150 L CB -0.843 41.244 42.059 0.046 0.000 0.901 150 L HN 0.317 nan 8.230 nan 0.000 0.433 151 Q N 0.236 119.993 119.800 -0.072 0.000 2.096 151 Q HA -0.249 4.094 4.340 0.005 0.000 0.208 151 Q C 2.204 178.095 176.000 -0.182 0.000 0.993 151 Q CA 2.394 58.129 55.803 -0.113 0.000 0.862 151 Q CB -0.026 28.667 28.738 -0.075 0.000 0.915 151 Q HN 0.408 nan 8.270 nan 0.000 0.416 152 S N -0.546 115.027 115.700 -0.210 0.000 2.474 152 S HA -0.110 4.363 4.470 0.005 0.000 0.235 152 S C 0.513 174.752 174.600 -0.602 0.000 0.997 152 S CA 0.959 58.946 58.200 -0.355 0.000 0.949 152 S CB -0.138 62.836 63.200 -0.377 0.000 0.766 152 S HN 0.489 nan 8.310 nan 0.000 0.517 153 H N -0.803 118.062 119.070 -0.342 0.000 2.528 153 H HA 0.413 4.972 4.556 0.005 0.000 0.282 153 H C 1.422 176.623 175.328 -0.211 0.000 1.097 153 H CA -0.149 55.714 56.048 -0.308 0.000 1.121 153 H CB 0.076 29.557 29.762 -0.469 0.000 1.590 153 H HN 0.218 nan 8.280 nan 0.000 0.553 154 M N -0.362 119.122 119.600 -0.193 0.000 2.098 154 M HA -0.016 4.467 4.480 0.005 0.000 0.262 154 M C 0.020 176.196 176.300 -0.207 0.000 1.072 154 M CA 1.565 56.716 55.300 -0.248 0.000 1.133 154 M CB 0.268 32.585 32.600 -0.471 0.000 1.344 154 M HN 0.335 nan 8.290 nan 0.000 0.414 155 H N 0.708 119.747 119.070 -0.050 0.000 2.489 155 H HA 0.201 4.761 4.556 0.005 0.000 0.322 155 H C -0.286 175.013 175.328 -0.049 0.000 1.091 155 H CA -1.096 54.928 56.048 -0.040 0.000 1.291 155 H CB 0.783 30.519 29.762 -0.043 0.000 1.436 155 H HN 0.222 nan 8.280 nan 0.000 0.480 156 E N 0.000 120.262 120.200 0.104 0.000 2.725 156 E HA 0.000 4.353 4.350 0.005 0.000 0.291 156 E CA 0.000 56.429 56.400 0.048 0.000 0.976 156 E CB 0.000 29.725 29.700 0.041 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440