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 2mm1_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLSDGEWQLV LNVWGKVEAD IPGHGQEVLI RLFKGHPETL EKFDRFKHLK DATA SEQUENCE SEDEMKASED LKKHGATVLT ALGGILKKKG HHEAEIKPLA QSHATKHKIP DATA SEQUENCE VKYLEFISEA IIQVLQSKHP GDFGADAQGA MNKALELFRK DMASNYKELG DATA SEQUENCE FQG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 1 G C 0.000 174.909 174.900 0.015 0.000 0.946 1 G CA 0.000 45.131 45.100 0.051 0.000 0.502 2 L N 1.744 122.918 121.223 -0.082 0.000 2.492 2 L HA 0.459 4.801 4.340 0.004 0.000 0.280 2 L C 1.429 178.294 176.870 -0.009 0.000 1.240 2 L CA -0.082 54.606 54.840 -0.253 0.000 0.831 2 L CB 0.262 41.823 42.059 -0.830 0.000 1.100 2 L HN 0.727 nan 8.230 nan 0.000 0.505 3 S N -0.835 114.846 115.700 -0.031 0.000 2.616 3 S HA 0.209 4.681 4.470 0.004 0.000 0.277 3 S C 0.755 175.463 174.600 0.179 0.000 1.234 3 S CA -0.596 57.651 58.200 0.078 0.000 1.028 3 S CB 1.166 64.384 63.200 0.031 0.000 0.988 3 S HN 0.657 nan 8.310 nan 0.000 0.522 4 D N 2.496 123.024 120.400 0.212 0.000 2.158 4 D HA -0.093 4.549 4.640 0.004 0.000 0.197 4 D C 1.942 178.344 176.300 0.170 0.000 0.995 4 D CA 1.949 56.083 54.000 0.222 0.000 0.846 4 D CB -0.827 40.047 40.800 0.125 0.000 0.941 4 D HN 0.788 nan 8.370 nan 0.000 0.456 5 G N 0.286 109.146 108.800 0.099 0.000 2.404 5 G HA2 -0.237 3.725 3.960 0.004 0.000 0.215 5 G HA3 -0.237 3.725 3.960 0.004 0.000 0.215 5 G C 1.610 176.539 174.900 0.048 0.000 1.174 5 G CA 0.665 45.802 45.100 0.062 0.000 0.780 5 G HN 0.356 nan 8.290 nan 0.000 0.537 6 E N -0.359 119.845 120.200 0.006 0.000 2.110 6 E HA -0.149 4.203 4.350 0.004 0.000 0.193 6 E C 2.205 178.749 176.600 -0.094 0.000 0.988 6 E CA 0.820 57.169 56.400 -0.086 0.000 0.804 6 E CB -0.205 29.390 29.700 -0.174 0.000 0.745 6 E HN 0.702 nan 8.360 nan 0.000 0.458 7 W N 1.509 122.806 121.300 -0.005 0.000 2.402 7 W HA -0.131 4.533 4.660 0.006 0.000 0.286 7 W C 2.560 179.080 176.519 0.003 0.000 1.221 7 W CA 0.884 58.224 57.345 -0.009 0.000 1.257 7 W CB -0.018 29.429 29.460 -0.021 0.000 1.120 7 W HN 0.142 nan 8.180 nan 0.000 0.551 8 Q N 0.151 120.089 119.800 0.230 0.000 2.046 8 Q HA -0.221 4.121 4.340 0.004 0.000 0.200 8 Q C 2.163 178.228 176.000 0.108 0.000 0.975 8 Q CA 1.403 57.292 55.803 0.144 0.000 0.836 8 Q CB -0.422 28.379 28.738 0.105 0.000 0.896 8 Q HN 0.186 nan 8.270 nan 0.000 0.428 9 L N 0.054 121.322 121.223 0.075 0.000 1.971 9 L HA -0.237 4.105 4.340 0.004 0.000 0.215 9 L C 2.396 179.326 176.870 0.100 0.000 1.072 9 L CA 1.574 56.449 54.840 0.058 0.000 0.758 9 L CB -0.942 41.124 42.059 0.011 0.000 0.889 9 L HN 0.124 nan 8.230 nan 0.000 0.433 10 V N -0.420 119.551 119.914 0.095 0.000 2.219 10 V HA -0.365 3.757 4.120 0.004 0.000 0.248 10 V C 2.485 178.685 176.094 0.177 0.000 1.053 10 V CA 2.246 64.624 62.300 0.130 0.000 1.009 10 V CB -0.670 31.182 31.823 0.049 0.000 0.636 10 V HN 0.415 nan 8.190 nan 0.000 0.445 11 L N 0.669 122.002 121.223 0.184 0.000 2.079 11 L HA -0.237 4.105 4.340 0.004 0.000 0.210 11 L C 2.527 179.499 176.870 0.169 0.000 1.081 11 L CA 2.219 57.164 54.840 0.175 0.000 0.752 11 L CB -0.995 41.155 42.059 0.151 0.000 0.896 11 L HN 0.626 nan 8.230 nan 0.000 0.433 12 N N 0.514 119.293 118.700 0.132 0.000 2.039 12 N HA -0.207 4.536 4.740 0.004 0.000 0.193 12 N C 1.980 177.543 175.510 0.088 0.000 1.044 12 N CA 1.719 54.825 53.050 0.094 0.000 0.847 12 N CB -0.149 38.382 38.487 0.074 0.000 1.030 12 N HN 0.166 nan 8.380 nan 0.000 0.422 13 V N 0.663 120.651 119.914 0.122 0.000 2.660 13 V HA -0.154 3.968 4.120 0.004 0.000 0.257 13 V C 1.673 177.771 176.094 0.007 0.000 1.088 13 V CA 1.419 63.770 62.300 0.085 0.000 1.106 13 V CB -0.963 31.009 31.823 0.248 0.000 0.686 13 V HN 0.559 nan 8.190 nan 0.000 0.481 14 W N 0.210 121.448 121.300 -0.104 0.000 2.942 14 W HA 0.184 4.846 4.660 0.003 0.000 0.263 14 W C 1.846 178.273 176.519 -0.153 0.000 1.296 14 W CA 0.670 57.926 57.345 -0.148 0.000 1.504 14 W CB -0.171 29.233 29.460 -0.093 0.000 1.096 14 W HN 0.398 nan 8.180 nan 0.000 0.639 15 G N 1.656 110.453 108.800 -0.006 0.000 2.421 15 G HA2 -0.319 3.643 3.960 0.004 0.000 0.216 15 G HA3 -0.319 3.643 3.960 0.004 0.000 0.216 15 G C 1.566 176.342 174.900 -0.206 0.000 1.171 15 G CA 1.117 46.177 45.100 -0.066 0.000 0.775 15 G HN 0.209 nan 8.290 nan 0.000 0.543 16 K N -0.157 120.104 120.400 -0.231 0.000 2.074 16 K HA -0.047 4.276 4.320 0.004 0.000 0.209 16 K C 2.503 178.844 176.600 -0.432 0.000 1.048 16 K CA 1.116 57.247 56.287 -0.260 0.000 0.926 16 K CB -0.401 31.928 32.500 -0.284 0.000 0.713 16 K HN 0.185 nan 8.250 nan 0.000 0.444 17 V N 2.340 121.820 119.914 -0.724 0.000 2.490 17 V HA -0.218 3.904 4.120 0.004 0.000 0.250 17 V C 1.696 177.193 176.094 -0.995 0.000 1.061 17 V CA 1.775 63.359 62.300 -1.192 0.000 1.064 17 V CB -0.461 30.546 31.823 -1.360 0.000 0.670 17 V HN 0.372 nan 8.190 nan 0.000 0.461 18 E N 0.401 120.177 120.200 -0.708 0.000 2.511 18 E HA 0.011 4.363 4.350 0.004 0.000 0.196 18 E C 2.084 178.525 176.600 -0.265 0.000 1.066 18 E CA 0.767 56.907 56.400 -0.433 0.000 0.871 18 E CB -0.151 29.399 29.700 -0.250 0.000 0.863 18 E HN 0.612 nan 8.360 nan 0.000 0.520 19 A N 1.822 124.481 122.820 -0.269 0.000 1.969 19 A HA -0.126 4.196 4.320 0.004 0.000 0.218 19 A C 1.098 178.627 177.584 -0.091 0.000 1.169 19 A CA 1.149 53.103 52.037 -0.138 0.000 0.635 19 A CB 0.258 19.203 19.000 -0.091 0.000 0.810 19 A HN 0.115 nan 8.150 nan 0.000 0.445 20 D N -1.572 118.755 120.400 -0.121 0.000 3.036 20 D HA 0.112 4.754 4.640 0.004 0.000 0.244 20 D C 0.478 176.791 176.300 0.020 0.000 1.337 20 D CA -0.231 53.767 54.000 -0.002 0.000 0.829 20 D CB -0.269 40.605 40.800 0.124 0.000 1.478 20 D HN 0.267 nan 8.370 nan 0.000 0.570 21 I N 0.266 120.769 120.570 -0.111 0.000 2.500 21 I HA 0.208 4.380 4.170 0.004 0.000 0.252 21 I C -1.180 174.918 176.117 -0.031 0.000 1.142 21 I CA 0.395 61.611 61.300 -0.141 0.000 1.451 21 I CB -0.409 37.469 38.000 -0.203 0.000 1.093 21 I HN 0.030 nan 8.210 nan 0.000 0.430 22 P HA -0.074 nan 4.420 nan 0.000 0.214 22 P C 1.844 179.134 177.300 -0.017 0.000 1.163 22 P CA 2.226 65.318 63.100 -0.013 0.000 0.883 22 P CB -0.452 31.244 31.700 -0.007 0.000 0.788 23 G N -0.926 107.871 108.800 -0.005 0.000 2.446 23 G HA2 -0.300 3.662 3.960 0.004 0.000 0.217 23 G HA3 -0.300 3.662 3.960 0.004 0.000 0.217 23 G C 1.255 176.090 174.900 -0.109 0.000 1.168 23 G CA 1.180 46.247 45.100 -0.054 0.000 0.771 23 G HN 0.296 nan 8.290 nan 0.000 0.551 24 H N 0.209 119.204 119.070 -0.124 0.000 2.319 24 H HA -0.033 4.525 4.556 0.003 0.000 0.297 24 H C 2.834 178.079 175.328 -0.139 0.000 1.097 24 H CA 1.688 57.649 56.048 -0.144 0.000 1.285 24 H CB -0.445 29.195 29.762 -0.203 0.000 1.368 24 H HN 0.360 nan 8.280 nan 0.000 0.495 25 G N -0.306 108.483 108.800 -0.019 0.000 2.408 25 G HA2 -0.307 3.655 3.960 0.004 0.000 0.217 25 G HA3 -0.307 3.655 3.960 0.004 0.000 0.217 25 G C 1.622 176.455 174.900 -0.112 0.000 1.150 25 G CA 0.835 45.894 45.100 -0.069 0.000 0.776 25 G HN 0.501 nan 8.290 nan 0.000 0.542 26 Q N 0.464 120.202 119.800 -0.104 0.000 2.119 26 Q HA -0.066 4.276 4.340 0.004 0.000 0.201 26 Q C 2.151 178.062 176.000 -0.148 0.000 0.972 26 Q CA 1.885 57.615 55.803 -0.122 0.000 0.847 26 Q CB -0.228 28.454 28.738 -0.092 0.000 0.903 26 Q HN 0.611 nan 8.270 nan 0.000 0.433 27 E N 0.196 120.305 120.200 -0.152 0.000 2.076 27 E HA -0.130 4.222 4.350 0.004 0.000 0.190 27 E C 2.245 178.743 176.600 -0.170 0.000 0.979 27 E CA 1.157 57.460 56.400 -0.162 0.000 0.807 27 E CB -0.210 29.381 29.700 -0.182 0.000 0.761 27 E HN 0.372 nan 8.360 nan 0.000 0.454 28 V N 1.263 121.079 119.914 -0.162 0.000 2.332 28 V HA -0.256 3.866 4.120 0.004 0.000 0.248 28 V C 2.038 177.974 176.094 -0.264 0.000 1.055 28 V CA 1.597 63.798 62.300 -0.164 0.000 1.038 28 V CB -0.425 31.332 31.823 -0.110 0.000 0.651 28 V HN 0.241 nan 8.190 nan 0.000 0.450 29 L N -0.680 120.349 121.223 -0.323 0.000 2.046 29 L HA -0.130 4.212 4.340 0.004 0.000 0.208 29 L C 2.623 179.109 176.870 -0.641 0.000 1.077 29 L CA 2.228 56.711 54.840 -0.595 0.000 0.747 29 L CB -0.399 41.375 42.059 -0.475 0.000 0.896 29 L HN 0.331 nan 8.230 nan 0.000 0.432 30 I N -0.656 119.724 120.570 -0.317 0.000 2.163 30 I HA -0.356 3.817 4.170 0.004 0.000 0.243 30 I C 2.765 178.771 176.117 -0.185 0.000 1.085 30 I CA 1.152 62.344 61.300 -0.181 0.000 1.347 30 I CB -0.216 37.714 38.000 -0.117 0.000 1.044 30 I HN 0.200 nan 8.210 nan 0.000 0.408 31 R N 0.575 120.959 120.500 -0.193 0.000 2.115 31 R HA -0.250 4.092 4.340 0.004 0.000 0.239 31 R C 2.183 178.391 176.300 -0.154 0.000 1.133 31 R CA 1.890 57.900 56.100 -0.150 0.000 0.935 31 R CB -0.764 29.456 30.300 -0.133 0.000 0.853 31 R HN 0.234 nan 8.270 nan 0.000 0.433 32 L N -0.372 120.701 121.223 -0.250 0.000 1.956 32 L HA -0.196 4.146 4.340 0.004 0.000 0.216 32 L C 1.946 178.757 176.870 -0.097 0.000 1.073 32 L CA 1.910 56.609 54.840 -0.236 0.000 0.762 32 L CB -0.667 41.151 42.059 -0.403 0.000 0.889 32 L HN 0.140 nan 8.230 nan 0.000 0.433 33 F N 0.127 120.069 119.950 -0.013 0.000 2.126 33 F HA -0.200 4.329 4.527 0.004 0.000 0.299 33 F C 2.499 178.279 175.800 -0.033 0.000 1.096 33 F CA 1.281 59.274 58.000 -0.011 0.000 1.255 33 F CB -1.210 37.763 39.000 -0.046 0.000 0.997 33 F HN 0.099 nan 8.300 nan 0.000 0.479 34 K N 0.081 120.535 120.400 0.089 0.000 2.116 34 K HA 0.034 4.357 4.320 0.004 0.000 0.203 34 K C 2.441 178.998 176.600 -0.071 0.000 1.052 34 K CA 0.990 57.282 56.287 0.008 0.000 0.952 34 K CB -0.971 31.516 32.500 -0.021 0.000 0.729 34 K HN 0.368 nan 8.250 nan 0.000 0.446 35 G N 1.032 109.769 108.800 -0.105 0.000 2.433 35 G HA2 -0.163 3.799 3.960 0.004 0.000 0.216 35 G HA3 -0.163 3.799 3.960 0.004 0.000 0.216 35 G C 0.621 175.170 174.900 -0.585 0.000 1.186 35 G CA 0.610 45.551 45.100 -0.265 0.000 0.779 35 G HN 0.329 nan 8.290 nan 0.000 0.543 36 H N 0.326 119.306 119.070 -0.151 0.000 2.675 36 H HA 0.228 4.785 4.556 0.003 0.000 0.258 36 H C -1.846 173.513 175.328 0.053 0.000 1.271 36 H CA -1.455 54.530 56.048 -0.106 0.000 1.462 36 H CB 2.114 31.716 29.762 -0.267 0.000 1.467 36 H HN 0.152 nan 8.280 nan 0.000 0.501 37 P HA -0.229 nan 4.420 nan 0.000 0.217 37 P C 1.723 179.125 177.300 0.171 0.000 1.148 37 P CA 1.172 64.352 63.100 0.134 0.000 0.828 37 P CB 0.426 32.169 31.700 0.070 0.000 0.783 38 E N -0.193 120.124 120.200 0.195 0.000 2.267 38 E HA -0.182 4.170 4.350 0.004 0.000 0.197 38 E C 1.449 178.189 176.600 0.234 0.000 0.998 38 E CA 2.047 58.582 56.400 0.224 0.000 0.830 38 E CB -1.903 27.971 29.700 0.289 0.000 0.751 38 E HN 0.352 nan 8.360 nan 0.000 0.491 39 T N 0.155 114.831 114.554 0.203 0.000 2.701 39 T HA -0.117 4.235 4.350 0.004 0.000 0.263 39 T C 1.988 176.947 174.700 0.431 0.000 1.040 39 T CA 1.036 63.293 62.100 0.263 0.000 1.147 39 T CB -0.634 68.383 68.868 0.247 0.000 0.865 39 T HN 0.138 nan 8.240 nan 0.000 0.426 40 L N 1.773 123.188 121.223 0.319 0.000 2.137 40 L HA -0.105 4.238 4.340 0.004 0.000 0.213 40 L C 2.396 179.327 176.870 0.102 0.000 1.085 40 L CA 1.778 56.566 54.840 -0.088 0.000 0.760 40 L CB -1.084 40.795 42.059 -0.298 0.000 0.893 40 L HN 0.143 nan 8.230 nan 0.000 0.434 41 E N -0.061 120.225 120.200 0.143 0.000 2.130 41 E HA -0.223 4.129 4.350 0.004 0.000 0.196 41 E C 2.066 178.737 176.600 0.117 0.000 0.998 41 E CA 0.867 57.341 56.400 0.123 0.000 0.806 41 E CB -0.235 29.542 29.700 0.128 0.000 0.738 41 E HN 0.424 nan 8.360 nan 0.000 0.459 42 K N -0.048 120.434 120.400 0.137 0.000 2.218 42 K HA -0.083 4.239 4.320 0.004 0.000 0.205 42 K C 0.587 177.066 176.600 -0.203 0.000 1.046 42 K CA 0.569 56.839 56.287 -0.028 0.000 0.933 42 K CB -0.478 31.994 32.500 -0.047 0.000 0.728 42 K HN 0.092 nan 8.250 nan 0.000 0.454 43 F N 0.103 120.086 119.950 0.055 0.000 2.420 43 F HA 0.135 4.664 4.527 0.003 0.000 0.342 43 F C 1.220 176.993 175.800 -0.045 0.000 1.113 43 F CA -0.717 57.289 58.000 0.009 0.000 1.059 43 F CB 1.437 40.504 39.000 0.111 0.000 1.128 43 F HN -0.135 nan 8.300 nan 0.000 0.475 44 D N 0.902 121.347 120.400 0.076 0.000 2.262 44 D HA -0.047 4.595 4.640 0.004 0.000 0.212 44 D C 2.196 178.472 176.300 -0.040 0.000 0.964 44 D CA 0.551 54.562 54.000 0.017 0.000 0.875 44 D CB 0.187 40.984 40.800 -0.005 0.000 0.996 44 D HN 0.498 nan 8.370 nan 0.000 0.497 45 R N 0.108 120.497 120.500 -0.185 0.000 2.241 45 R HA -0.081 4.261 4.340 0.004 0.000 0.224 45 R C 0.409 176.370 176.300 -0.565 0.000 1.101 45 R CA 1.112 56.949 56.100 -0.438 0.000 0.995 45 R CB -0.355 29.533 30.300 -0.688 0.000 0.870 45 R HN 0.215 nan 8.270 nan 0.000 0.463 46 F N 0.225 120.176 119.950 0.001 0.000 2.746 46 F HA 0.414 4.944 4.527 0.004 0.000 0.320 46 F C 1.569 177.247 175.800 -0.204 0.000 1.097 46 F CA -0.888 57.000 58.000 -0.188 0.000 1.195 46 F CB 0.406 39.201 39.000 -0.341 0.000 1.056 46 F HN -0.208 nan 8.300 nan 0.000 0.562 47 K N 0.691 121.128 120.400 0.062 0.000 2.077 47 K HA -0.248 4.075 4.320 0.004 0.000 0.213 47 K C 2.088 178.723 176.600 0.059 0.000 1.051 47 K CA 2.100 58.422 56.287 0.060 0.000 0.929 47 K CB -0.491 32.055 32.500 0.076 0.000 0.715 47 K HN 0.464 nan 8.250 nan 0.000 0.451 48 H N -0.057 119.021 119.070 0.012 0.000 2.545 48 H HA -0.017 4.541 4.556 0.004 0.000 0.282 48 H C 0.175 175.519 175.328 0.027 0.000 1.020 48 H CA 0.170 56.227 56.048 0.015 0.000 1.243 48 H CB -0.432 29.336 29.762 0.010 0.000 1.377 48 H HN -0.029 nan 8.280 nan 0.000 0.581 49 L N 2.365 123.366 121.223 -0.370 0.000 2.462 49 L HA 0.036 4.379 4.340 0.004 0.000 0.272 49 L C 1.056 177.869 176.870 -0.096 0.000 1.166 49 L CA 0.429 55.120 54.840 -0.248 0.000 0.880 49 L CB 1.202 43.132 42.059 -0.215 0.000 1.142 49 L HN 0.055 nan 8.230 nan 0.000 0.473 50 K N 0.779 121.148 120.400 -0.051 0.000 2.312 50 K HA 0.311 4.633 4.320 0.004 0.000 0.206 50 K C 0.331 176.925 176.600 -0.011 0.000 1.121 50 K CA 0.378 56.656 56.287 -0.015 0.000 0.923 50 K CB 0.088 32.592 32.500 0.006 0.000 1.162 50 K HN 0.525 nan 8.250 nan 0.000 0.478 51 S N 1.006 116.698 115.700 -0.012 0.000 2.638 51 S HA 0.171 4.643 4.470 0.004 0.000 0.298 51 S C 0.994 175.586 174.600 -0.013 0.000 1.111 51 S CA -0.641 57.554 58.200 -0.009 0.000 1.027 51 S CB 2.308 65.505 63.200 -0.006 0.000 1.064 51 S HN 0.303 nan 8.310 nan 0.000 0.525 52 E N 0.991 121.184 120.200 -0.012 0.000 2.204 52 E HA -0.216 4.136 4.350 0.004 0.000 0.194 52 E C 0.311 176.898 176.600 -0.023 0.000 0.989 52 E CA 1.183 57.573 56.400 -0.017 0.000 0.824 52 E CB -0.005 29.681 29.700 -0.023 0.000 0.756 52 E HN 0.549 nan 8.360 nan 0.000 0.477 53 D N 1.111 121.500 120.400 -0.018 0.000 2.084 53 D HA -0.155 4.487 4.640 0.004 0.000 0.196 53 D C 1.786 178.078 176.300 -0.013 0.000 0.985 53 D CA 1.281 55.271 54.000 -0.016 0.000 0.826 53 D CB -0.201 40.592 40.800 -0.011 0.000 0.978 53 D HN 0.358 nan 8.370 nan 0.000 0.456 54 E N 0.283 120.476 120.200 -0.011 0.000 2.058 54 E HA -0.153 4.199 4.350 0.004 0.000 0.194 54 E C 2.333 178.921 176.600 -0.019 0.000 0.997 54 E CA 0.942 57.336 56.400 -0.010 0.000 0.801 54 E CB -0.103 29.590 29.700 -0.013 0.000 0.746 54 E HN 0.265 nan 8.360 nan 0.000 0.450 55 M N 0.839 120.421 119.600 -0.030 0.000 2.065 55 M HA -0.206 4.276 4.480 0.004 0.000 0.259 55 M C 2.140 178.417 176.300 -0.039 0.000 1.069 55 M CA 1.550 56.826 55.300 -0.039 0.000 1.110 55 M CB -0.474 32.110 32.600 -0.027 0.000 1.328 55 M HN -0.019 nan 8.290 nan 0.000 0.405 56 K N 0.290 120.668 120.400 -0.036 0.000 2.211 56 K HA -0.096 4.226 4.320 0.004 0.000 0.204 56 K C 1.902 178.487 176.600 -0.026 0.000 1.047 56 K CA 1.477 57.741 56.287 -0.039 0.000 0.935 56 K CB -0.308 32.167 32.500 -0.041 0.000 0.728 56 K HN 0.366 nan 8.250 nan 0.000 0.452 57 A N 1.250 124.062 122.820 -0.013 0.000 2.081 57 A HA -0.009 4.313 4.320 0.004 0.000 0.214 57 A C 1.242 178.836 177.584 0.017 0.000 1.158 57 A CA 0.059 52.097 52.037 0.001 0.000 0.724 57 A CB 0.107 19.112 19.000 0.008 0.000 0.826 57 A HN 0.187 nan 8.150 nan 0.000 0.463 58 S N 0.523 116.236 115.700 0.021 0.000 2.481 58 S HA 0.071 4.543 4.470 0.004 0.000 0.282 58 S C 0.825 175.459 174.600 0.057 0.000 1.243 58 S CA -0.299 57.935 58.200 0.057 0.000 1.078 58 S CB 0.250 63.495 63.200 0.075 0.000 0.916 58 S HN 0.426 nan 8.310 nan 0.000 0.495 59 E N 3.364 123.607 120.200 0.071 0.000 2.208 59 E HA -0.103 4.249 4.350 0.004 0.000 0.193 59 E C 1.168 177.826 176.600 0.098 0.000 0.988 59 E CA 0.729 57.168 56.400 0.065 0.000 0.828 59 E CB -0.048 29.686 29.700 0.056 0.000 0.763 59 E HN 0.851 nan 8.360 nan 0.000 0.478 60 D N 1.052 121.545 120.400 0.155 0.000 2.097 60 D HA -0.132 4.510 4.640 0.004 0.000 0.197 60 D C 2.152 178.649 176.300 0.327 0.000 0.984 60 D CA 0.561 54.705 54.000 0.239 0.000 0.826 60 D CB -0.148 40.811 40.800 0.265 0.000 0.973 60 D HN 0.146 nan 8.370 nan 0.000 0.460 61 L N 0.189 121.569 121.223 0.262 0.000 2.046 61 L HA -0.185 4.157 4.340 0.004 0.000 0.208 61 L C 2.358 179.196 176.870 -0.053 0.000 1.077 61 L CA 1.588 56.343 54.840 -0.142 0.000 0.747 61 L CB -0.314 41.526 42.059 -0.366 0.000 0.896 61 L HN -0.027 nan 8.230 nan 0.000 0.432 62 K N -0.041 120.357 120.400 -0.005 0.000 2.044 62 K HA -0.234 4.088 4.320 0.004 0.000 0.210 62 K C 2.174 178.792 176.600 0.031 0.000 1.049 62 K CA 1.741 58.024 56.287 -0.006 0.000 0.927 62 K CB -0.006 32.498 32.500 0.007 0.000 0.713 62 K HN 0.279 nan 8.250 nan 0.000 0.443 63 K N -0.553 119.901 120.400 0.089 0.000 2.044 63 K HA -0.239 4.083 4.320 0.004 0.000 0.210 63 K C 2.260 178.948 176.600 0.147 0.000 1.049 63 K CA 1.967 58.325 56.287 0.118 0.000 0.927 63 K CB -0.435 32.160 32.500 0.158 0.000 0.713 63 K HN 0.362 nan 8.250 nan 0.000 0.443 64 H N 0.113 119.247 119.070 0.107 0.000 2.357 64 H HA -0.031 4.528 4.556 0.003 0.000 0.301 64 H C 2.026 177.384 175.328 0.051 0.000 1.082 64 H CA 1.832 57.954 56.048 0.123 0.000 1.342 64 H CB -0.539 29.363 29.762 0.232 0.000 1.389 64 H HN 0.275 nan 8.280 nan 0.000 0.511 65 G N 0.229 108.957 108.800 -0.119 0.000 2.469 65 G HA2 -0.341 3.621 3.960 0.004 0.000 0.219 65 G HA3 -0.341 3.621 3.960 0.004 0.000 0.219 65 G C 1.938 176.761 174.900 -0.128 0.000 1.150 65 G CA 1.343 46.345 45.100 -0.163 0.000 0.763 65 G HN 0.628 nan 8.290 nan 0.000 0.561 66 A N 0.042 122.819 122.820 -0.071 0.000 1.859 66 A HA -0.113 4.209 4.320 0.004 0.000 0.217 66 A C 2.499 180.067 177.584 -0.028 0.000 1.198 66 A CA 2.694 54.712 52.037 -0.032 0.000 0.629 66 A CB -1.300 17.700 19.000 0.001 0.000 0.830 66 A HN 0.308 nan 8.150 nan 0.000 0.446 67 T N -0.538 113.992 114.554 -0.040 0.000 2.699 67 T HA -0.150 4.202 4.350 0.004 0.000 0.268 67 T C 1.862 176.539 174.700 -0.039 0.000 1.036 67 T CA 1.698 63.789 62.100 -0.014 0.000 1.147 67 T CB -0.433 68.456 68.868 0.034 0.000 0.862 67 T HN 0.158 nan 8.240 nan 0.000 0.446 68 V N 1.298 121.127 119.914 -0.142 0.000 2.261 68 V HA -0.096 4.026 4.120 0.004 0.000 0.246 68 V C 2.491 178.581 176.094 -0.006 0.000 1.047 68 V CA 1.448 63.688 62.300 -0.100 0.000 1.015 68 V CB -0.509 31.218 31.823 -0.160 0.000 0.642 68 V HN 0.467 nan 8.190 nan 0.000 0.446 69 L N -0.559 120.684 121.223 0.033 0.000 2.201 69 L HA -0.156 4.186 4.340 0.004 0.000 0.212 69 L C 2.491 179.521 176.870 0.266 0.000 1.105 69 L CA 1.689 56.640 54.840 0.185 0.000 0.775 69 L CB -0.714 41.382 42.059 0.062 0.000 0.913 69 L HN 0.393 nan 8.230 nan 0.000 0.440 70 T N -0.593 114.032 114.554 0.117 0.000 2.978 70 T HA 0.024 4.376 4.350 0.004 0.000 0.262 70 T C 1.906 176.642 174.700 0.060 0.000 1.063 70 T CA 1.002 63.164 62.100 0.104 0.000 1.140 70 T CB 0.221 69.126 68.868 0.061 0.000 0.886 70 T HN 0.413 nan 8.240 nan 0.000 0.470 71 A N 1.476 124.311 122.820 0.025 0.000 1.854 71 A HA 0.050 4.372 4.320 0.004 0.000 0.214 71 A C 2.127 179.647 177.584 -0.105 0.000 1.192 71 A CA 1.089 53.116 52.037 -0.016 0.000 0.611 71 A CB -0.983 18.019 19.000 0.004 0.000 0.832 71 A HN 0.385 nan 8.150 nan 0.000 0.442 72 L N 0.341 121.464 121.223 -0.166 0.000 1.965 72 L HA -0.207 4.135 4.340 0.004 0.000 0.226 72 L C 2.485 179.055 176.870 -0.500 0.000 1.083 72 L CA 2.744 57.348 54.840 -0.394 0.000 0.790 72 L CB -1.373 40.478 42.059 -0.346 0.000 0.898 72 L HN 0.358 nan 8.230 nan 0.000 0.439 73 G N -1.697 106.826 108.800 -0.461 0.000 2.450 73 G HA2 -0.234 3.728 3.960 0.004 0.000 0.220 73 G HA3 -0.234 3.728 3.960 0.004 0.000 0.220 73 G C 1.526 176.273 174.900 -0.254 0.000 1.130 73 G CA 0.838 45.590 45.100 -0.579 0.000 0.760 73 G HN 0.721 nan 8.290 nan 0.000 0.557 74 G N 1.254 109.980 108.800 -0.123 0.000 2.529 74 G HA2 -0.275 3.687 3.960 0.004 0.000 0.219 74 G HA3 -0.275 3.687 3.960 0.004 0.000 0.219 74 G C 1.744 176.582 174.900 -0.104 0.000 1.177 74 G CA 1.137 46.194 45.100 -0.070 0.000 0.773 74 G HN 0.468 nan 8.290 nan 0.000 0.573 75 I N 0.238 120.713 120.570 -0.159 0.000 2.133 75 I HA -0.075 4.097 4.170 0.004 0.000 0.238 75 I C 2.740 178.769 176.117 -0.148 0.000 1.074 75 I CA 0.538 61.752 61.300 -0.145 0.000 1.342 75 I CB -0.417 37.444 38.000 -0.232 0.000 1.053 75 I HN 0.077 nan 8.210 nan 0.000 0.404 76 L N 0.714 121.777 121.223 -0.266 0.000 2.103 76 L HA -0.299 4.043 4.340 0.004 0.000 0.215 76 L C 2.461 179.278 176.870 -0.089 0.000 1.080 76 L CA 1.586 56.339 54.840 -0.146 0.000 0.764 76 L CB -0.546 41.255 42.059 -0.429 0.000 0.890 76 L HN 0.263 nan 8.230 nan 0.000 0.435 77 K N 0.384 120.691 120.400 -0.156 0.000 2.515 77 K HA -0.125 4.197 4.320 0.004 0.000 0.196 77 K C 1.208 177.712 176.600 -0.160 0.000 1.038 77 K CA 0.906 57.117 56.287 -0.127 0.000 0.967 77 K CB 0.175 32.624 32.500 -0.084 0.000 0.780 77 K HN 0.234 nan 8.250 nan 0.000 0.483 78 K N 0.558 120.849 120.400 -0.182 0.000 2.440 78 K HA 0.093 4.415 4.320 0.004 0.000 0.206 78 K C -0.729 175.562 176.600 -0.515 0.000 1.025 78 K CA -0.123 56.056 56.287 -0.180 0.000 1.135 78 K CB 0.599 33.077 32.500 -0.037 0.000 0.856 78 K HN -0.006 nan 8.250 nan 0.000 0.502 79 K N 0.966 120.822 120.400 -0.907 0.000 4.082 79 K HA -0.306 4.016 4.320 0.004 0.000 0.273 79 K C 0.829 176.467 176.600 -1.603 0.000 0.774 79 K CA 0.509 55.394 56.287 -2.336 0.000 0.637 79 K CB -1.715 29.393 32.500 -2.320 0.000 1.857 79 K HN 0.649 nan 8.250 nan 0.000 0.421 80 G N 0.012 108.374 108.800 -0.730 0.000 2.491 80 G HA2 -0.257 3.705 3.960 0.004 0.000 0.203 80 G HA3 -0.257 3.705 3.960 0.004 0.000 0.203 80 G C -0.296 174.081 174.900 -0.872 0.000 1.052 80 G CA -0.093 44.625 45.100 -0.637 0.000 0.675 80 G HN 0.624 nan 8.290 nan 0.000 0.504 81 H N 1.801 120.629 119.070 -0.403 0.000 2.745 81 H HA 0.550 5.109 4.556 0.004 0.000 0.235 81 H C 1.100 176.309 175.328 -0.199 0.000 1.815 81 H CA 0.225 56.102 56.048 -0.285 0.000 1.321 81 H CB -0.536 29.119 29.762 -0.178 0.000 1.716 81 H HN 0.754 nan 8.280 nan 0.000 0.546 82 H N -0.344 118.737 119.070 0.017 0.000 2.674 82 H HA 0.192 4.750 4.556 0.003 0.000 0.274 82 H C 0.692 176.041 175.328 0.036 0.000 1.121 82 H CA -0.222 55.837 56.048 0.019 0.000 1.132 82 H CB 0.610 30.377 29.762 0.008 0.000 1.606 82 H HN 0.316 nan 8.280 nan 0.000 0.558 83 E N 2.244 122.540 120.200 0.160 0.000 2.086 83 E HA -0.174 4.178 4.350 0.004 0.000 0.200 83 E C 2.356 179.012 176.600 0.093 0.000 1.012 83 E CA 1.572 58.043 56.400 0.120 0.000 0.812 83 E CB -0.157 29.579 29.700 0.061 0.000 0.743 83 E HN 0.626 nan 8.360 nan 0.000 0.453 84 A N 1.458 124.324 122.820 0.075 0.000 1.908 84 A HA -0.204 4.118 4.320 0.004 0.000 0.218 84 A C 1.916 179.539 177.584 0.065 0.000 1.181 84 A CA 1.720 53.791 52.037 0.057 0.000 0.627 84 A CB -0.278 18.747 19.000 0.043 0.000 0.818 84 A HN 0.113 nan 8.150 nan 0.000 0.445 85 E N -0.451 119.799 120.200 0.082 0.000 2.230 85 E HA 0.050 4.402 4.350 0.004 0.000 0.192 85 E C 1.874 178.520 176.600 0.076 0.000 0.987 85 E CA 0.462 56.905 56.400 0.071 0.000 0.841 85 E CB -0.353 29.385 29.700 0.064 0.000 0.783 85 E HN 0.720 nan 8.360 nan 0.000 0.481 86 I N 0.798 121.426 120.570 0.096 0.000 2.235 86 I HA -0.183 3.989 4.170 0.004 0.000 0.241 86 I C 2.395 178.544 176.117 0.054 0.000 1.085 86 I CA 0.603 61.949 61.300 0.077 0.000 1.378 86 I CB -0.053 38.007 38.000 0.100 0.000 1.076 86 I HN -0.017 nan 8.210 nan 0.000 0.415 87 K N 0.719 121.154 120.400 0.058 0.000 2.044 87 K HA -0.252 4.070 4.320 0.004 0.000 0.224 87 K C -0.393 176.250 176.600 0.071 0.000 1.056 87 K CA 2.647 58.968 56.287 0.057 0.000 0.962 87 K CB -1.728 30.804 32.500 0.053 0.000 0.730 87 K HN 0.263 nan 8.250 nan 0.000 0.453 88 P HA -0.172 nan 4.420 nan 0.000 0.214 88 P C 1.893 179.277 177.300 0.141 0.000 1.163 88 P CA 1.256 64.413 63.100 0.094 0.000 0.883 88 P CB -0.214 31.540 31.700 0.090 0.000 0.788 89 L N -0.623 120.678 121.223 0.129 0.000 1.976 89 L HA -0.305 4.037 4.340 0.004 0.000 0.223 89 L C 2.554 179.536 176.870 0.187 0.000 1.081 89 L CA 2.526 57.436 54.840 0.117 0.000 0.784 89 L CB -1.072 41.007 42.059 0.034 0.000 0.896 89 L HN -0.041 nan 8.230 nan 0.000 0.438 90 A N -1.339 121.550 122.820 0.115 0.000 1.877 90 A HA -0.299 4.023 4.320 0.004 0.000 0.216 90 A C 2.079 179.862 177.584 0.332 0.000 1.186 90 A CA 1.915 54.078 52.037 0.209 0.000 0.620 90 A CB -0.671 18.345 19.000 0.026 0.000 0.822 90 A HN 0.604 nan 8.150 nan 0.000 0.443 91 Q N -0.110 119.794 119.800 0.173 0.000 1.998 91 Q HA -0.242 4.100 4.340 0.004 0.000 0.209 91 Q C 2.535 178.540 176.000 0.008 0.000 1.002 91 Q CA 2.872 58.717 55.803 0.070 0.000 0.858 91 Q CB -0.291 28.479 28.738 0.052 0.000 0.932 91 Q HN 0.849 nan 8.270 nan 0.000 0.416 92 S N -0.769 114.987 115.700 0.093 0.000 2.399 92 S HA -0.199 4.273 4.470 0.004 0.000 0.231 92 S C 1.452 175.956 174.600 -0.160 0.000 1.022 92 S CA 1.593 59.773 58.200 -0.033 0.000 0.983 92 S CB -0.346 62.955 63.200 0.169 0.000 0.803 92 S HN 0.454 nan 8.310 nan 0.000 0.480 93 H N 0.955 120.092 119.070 0.112 0.000 2.525 93 H HA 0.542 5.100 4.556 0.004 0.000 0.275 93 H C 2.271 177.522 175.328 -0.128 0.000 0.984 93 H CA 0.670 56.839 56.048 0.202 0.000 1.264 93 H CB -0.346 29.615 29.762 0.331 0.000 1.432 93 H HN 0.557 nan 8.280 nan 0.000 0.549 94 A N 0.327 122.967 122.820 -0.299 0.000 1.838 94 A HA -0.136 4.187 4.320 0.004 0.000 0.215 94 A C 2.442 179.081 177.584 -1.574 0.000 1.273 94 A CA 1.984 53.331 52.037 -1.151 0.000 0.602 94 A CB -1.130 17.352 19.000 -0.863 0.000 0.934 94 A HN 0.495 nan 8.150 nan 0.000 0.461 95 T N -2.423 111.532 114.554 -0.998 0.000 2.951 95 T HA 0.007 4.359 4.350 0.004 0.000 0.268 95 T C 1.656 176.118 174.700 -0.397 0.000 1.073 95 T CA 1.677 63.387 62.100 -0.649 0.000 1.134 95 T CB -0.069 68.610 68.868 -0.315 0.000 0.884 95 T HN 0.476 nan 8.240 nan 0.000 0.479 96 K N -0.341 119.799 120.400 -0.433 0.000 2.274 96 K HA 0.214 4.537 4.320 0.004 0.000 0.219 96 K C 2.461 178.852 176.600 -0.348 0.000 1.058 96 K CA 0.304 56.348 56.287 -0.405 0.000 0.920 96 K CB -0.003 32.164 32.500 -0.556 0.000 1.124 96 K HN 0.273 nan 8.250 nan 0.000 0.464 97 H N 1.556 120.481 119.070 -0.242 0.000 2.457 97 H HA 0.075 4.633 4.556 0.003 0.000 0.294 97 H C -0.129 175.098 175.328 -0.168 0.000 1.064 97 H CA 0.748 56.652 56.048 -0.241 0.000 1.330 97 H CB -0.023 29.521 29.762 -0.364 0.000 1.395 97 H HN 0.102 nan 8.280 nan 0.000 0.541 98 K N 0.693 121.025 120.400 -0.113 0.000 4.868 98 K HA -0.121 4.201 4.320 0.004 0.000 0.324 98 K C -1.002 175.590 176.600 -0.013 0.000 0.971 98 K CA 0.054 56.295 56.287 -0.076 0.000 1.034 98 K CB -0.840 31.716 32.500 0.093 0.000 1.672 98 K HN 0.198 nan 8.250 nan 0.000 0.426 99 I N 3.262 123.829 120.570 -0.005 0.000 2.330 99 I HA 0.244 4.416 4.170 0.004 0.000 0.289 99 I C -1.681 174.454 176.117 0.030 0.000 1.001 99 I CA -2.503 58.829 61.300 0.054 0.000 1.193 99 I CB 0.848 39.016 38.000 0.280 0.000 1.345 99 I HN 0.130 nan 8.210 nan 0.000 0.461 100 P HA -0.004 nan 4.420 nan 0.000 0.271 100 P C 1.014 178.294 177.300 -0.032 0.000 1.218 100 P CA -0.056 62.923 63.100 -0.201 0.000 0.780 100 P CB 1.509 32.904 31.700 -0.507 0.000 0.901 101 V N 2.028 121.983 119.914 0.069 0.000 3.078 101 V HA -0.148 3.974 4.120 0.004 0.000 0.265 101 V C 1.903 177.993 176.094 -0.007 0.000 1.122 101 V CA 1.422 63.752 62.300 0.049 0.000 1.141 101 V CB -1.109 30.734 31.823 0.033 0.000 0.735 101 V HN 0.524 nan 8.190 nan 0.000 0.498 102 K N -0.824 119.540 120.400 -0.060 0.000 2.148 102 K HA -0.138 4.184 4.320 0.004 0.000 0.204 102 K C 1.899 178.353 176.600 -0.243 0.000 1.050 102 K CA 1.602 57.781 56.287 -0.179 0.000 0.942 102 K CB -0.232 32.115 32.500 -0.255 0.000 0.724 102 K HN 0.621 nan 8.250 nan 0.000 0.446 103 Y N 0.850 120.969 120.300 -0.301 0.000 2.373 103 Y HA -0.030 4.521 4.550 0.002 0.000 0.293 103 Y C 1.968 177.917 175.900 0.082 0.000 1.129 103 Y CA 0.438 58.482 58.100 -0.094 0.000 1.226 103 Y CB -0.223 38.261 38.460 0.040 0.000 1.000 103 Y HN -0.017 nan 8.280 nan 0.000 0.549 104 L N -0.002 121.341 121.223 0.199 0.000 2.240 104 L HA -0.098 4.244 4.340 0.004 0.000 0.211 104 L C 2.254 179.220 176.870 0.161 0.000 1.106 104 L CA 1.158 56.096 54.840 0.163 0.000 0.793 104 L CB -0.320 41.756 42.059 0.027 0.000 0.927 104 L HN 0.290 nan 8.230 nan 0.000 0.446 105 E N -0.515 119.762 120.200 0.128 0.000 2.230 105 E HA -0.146 4.206 4.350 0.004 0.000 0.192 105 E C 2.058 178.808 176.600 0.249 0.000 0.987 105 E CA 0.479 56.968 56.400 0.149 0.000 0.841 105 E CB -0.234 29.532 29.700 0.110 0.000 0.783 105 E HN 0.205 nan 8.360 nan 0.000 0.481 106 F N 2.188 122.126 119.950 -0.020 0.000 2.025 106 F HA -0.118 4.410 4.527 0.002 0.000 0.297 106 F C 2.379 178.134 175.800 -0.075 0.000 1.132 106 F CA 0.841 58.750 58.000 -0.151 0.000 1.191 106 F CB -0.689 38.128 39.000 -0.306 0.000 0.963 106 F HN 0.021 nan 8.300 nan 0.000 0.481 107 I N -1.079 119.604 120.570 0.188 0.000 3.334 107 I HA -0.171 4.002 4.170 0.004 0.000 0.282 107 I C 1.971 178.144 176.117 0.093 0.000 1.313 107 I CA 0.560 61.916 61.300 0.094 0.000 1.396 107 I CB -0.205 37.869 38.000 0.124 0.000 1.054 107 I HN 0.036 nan 8.210 nan 0.000 0.495 108 S N 0.450 116.227 115.700 0.127 0.000 2.406 108 S HA -0.156 4.316 4.470 0.004 0.000 0.224 108 S C 1.811 176.461 174.600 0.084 0.000 1.030 108 S CA 1.147 59.416 58.200 0.115 0.000 0.958 108 S CB -0.006 63.277 63.200 0.139 0.000 0.811 108 S HN 0.608 nan 8.310 nan 0.000 0.489 109 E N 1.681 121.930 120.200 0.082 0.000 2.031 109 E HA -0.140 4.212 4.350 0.004 0.000 0.193 109 E C 2.098 178.717 176.600 0.031 0.000 0.994 109 E CA 1.198 57.634 56.400 0.060 0.000 0.800 109 E CB -0.404 29.328 29.700 0.053 0.000 0.752 109 E HN 0.409 nan 8.360 nan 0.000 0.447 110 A N 1.432 124.255 122.820 0.005 0.000 1.948 110 A HA -0.183 4.139 4.320 0.004 0.000 0.220 110 A C 2.247 179.818 177.584 -0.022 0.000 1.177 110 A CA 1.736 53.755 52.037 -0.030 0.000 0.636 110 A CB -0.773 18.184 19.000 -0.071 0.000 0.815 110 A HN 0.426 nan 8.150 nan 0.000 0.449 111 I N -0.363 120.209 120.570 0.004 0.000 2.286 111 I HA -0.236 3.936 4.170 0.004 0.000 0.248 111 I C 2.267 178.382 176.117 -0.003 0.000 1.115 111 I CA 1.035 62.342 61.300 0.011 0.000 1.392 111 I CB -0.366 37.660 38.000 0.043 0.000 1.065 111 I HN 0.305 nan 8.210 nan 0.000 0.418 112 I N 0.434 121.025 120.570 0.035 0.000 2.252 112 I HA -0.306 3.867 4.170 0.004 0.000 0.245 112 I C 2.670 178.820 176.117 0.055 0.000 1.102 112 I CA 1.536 62.885 61.300 0.082 0.000 1.385 112 I CB -0.526 37.565 38.000 0.152 0.000 1.064 112 I HN 0.379 nan 8.210 nan 0.000 0.414 113 Q N 0.653 120.473 119.800 0.033 0.000 2.061 113 Q HA -0.198 4.144 4.340 0.004 0.000 0.204 113 Q C 2.311 178.295 176.000 -0.027 0.000 0.984 113 Q CA 1.969 57.779 55.803 0.011 0.000 0.846 113 Q CB 0.096 28.828 28.738 -0.011 0.000 0.902 113 Q HN 0.322 nan 8.270 nan 0.000 0.421 114 V N 0.574 120.452 119.914 -0.059 0.000 2.427 114 V HA -0.241 3.881 4.120 0.004 0.000 0.248 114 V C 2.198 178.240 176.094 -0.086 0.000 1.051 114 V CA 1.293 63.534 62.300 -0.097 0.000 1.048 114 V CB -0.399 31.355 31.823 -0.115 0.000 0.666 114 V HN 0.390 nan 8.190 nan 0.000 0.456 115 L N -0.388 120.766 121.223 -0.114 0.000 2.083 115 L HA -0.234 4.108 4.340 0.004 0.000 0.209 115 L C 2.763 179.616 176.870 -0.028 0.000 1.083 115 L CA 1.638 56.356 54.840 -0.203 0.000 0.752 115 L CB -0.501 40.981 42.059 -0.962 0.000 0.899 115 L HN 0.417 nan 8.230 nan 0.000 0.433 116 Q N -1.099 118.731 119.800 0.050 0.000 2.050 116 Q HA -0.188 4.154 4.340 0.004 0.000 0.202 116 Q C 2.422 178.462 176.000 0.067 0.000 0.980 116 Q CA 1.718 57.636 55.803 0.192 0.000 0.840 116 Q CB -0.283 28.567 28.738 0.186 0.000 0.898 116 Q HN 0.356 nan 8.270 nan 0.000 0.424 117 S N 0.785 116.475 115.700 -0.017 0.000 2.359 117 S HA -0.132 4.340 4.470 0.004 0.000 0.224 117 S C 1.729 176.233 174.600 -0.161 0.000 1.035 117 S CA 1.439 59.590 58.200 -0.081 0.000 1.018 117 S CB 0.006 63.140 63.200 -0.110 0.000 0.876 117 S HN 0.223 nan 8.310 nan 0.000 0.448 118 K N -0.147 120.079 120.400 -0.290 0.000 2.379 118 K HA 0.108 4.430 4.320 0.004 0.000 0.194 118 K C -0.071 176.028 176.600 -0.834 0.000 1.031 118 K CA 0.516 56.451 56.287 -0.587 0.000 1.037 118 K CB 0.293 32.305 32.500 -0.813 0.000 0.824 118 K HN 0.425 nan 8.250 nan 0.000 0.516 119 H N -0.756 118.318 119.070 0.007 0.000 2.597 119 H HA 0.140 4.697 4.556 0.003 0.000 0.225 119 H C -2.344 173.046 175.328 0.104 0.000 1.422 119 H CA -1.727 54.352 56.048 0.052 0.000 1.335 119 H CB 0.645 30.441 29.762 0.056 0.000 1.783 119 H HN -0.030 nan 8.280 nan 0.000 0.513 120 P HA -0.176 nan 4.420 nan 0.000 0.209 120 P C 1.733 179.105 177.300 0.119 0.000 1.167 120 P CA 1.578 64.738 63.100 0.100 0.000 0.941 120 P CB -0.262 31.462 31.700 0.040 0.000 0.787 121 G N -1.082 107.772 108.800 0.090 0.000 3.262 121 G HA2 -0.025 3.937 3.960 0.004 0.000 0.222 121 G HA3 -0.025 3.937 3.960 0.004 0.000 0.222 121 G C -0.258 174.698 174.900 0.092 0.000 1.269 121 G CA 0.228 45.373 45.100 0.074 0.000 1.032 121 G HN 0.279 nan 8.290 nan 0.000 0.502 122 D N -1.801 118.688 120.400 0.149 0.000 2.368 122 D HA 0.088 4.731 4.640 0.004 0.000 0.305 122 D C -0.194 176.244 176.300 0.230 0.000 1.143 122 D CA -0.441 53.651 54.000 0.153 0.000 0.847 122 D CB 0.318 41.208 40.800 0.149 0.000 1.357 122 D HN 0.130 nan 8.370 nan 0.000 0.526 123 F N 2.194 122.178 119.950 0.057 0.000 2.434 123 F HA 0.581 5.110 4.527 0.004 0.000 0.316 123 F C 0.810 176.630 175.800 0.033 0.000 1.222 123 F CA -0.929 57.102 58.000 0.050 0.000 1.207 123 F CB 0.258 39.308 39.000 0.084 0.000 1.466 123 F HN -0.130 nan 8.300 nan 0.000 0.545 124 G N 0.748 109.406 108.800 -0.237 0.000 2.580 124 G HA2 0.432 4.394 3.960 0.004 0.000 0.278 124 G HA3 0.432 4.394 3.960 0.004 0.000 0.278 124 G C 0.883 175.609 174.900 -0.291 0.000 1.212 124 G CA -0.109 44.876 45.100 -0.192 0.000 0.939 124 G HN 0.642 nan 8.290 nan 0.000 0.513 125 A N 0.483 123.200 122.820 -0.173 0.000 1.862 125 A HA -0.220 4.102 4.320 0.004 0.000 0.217 125 A C 2.169 179.633 177.584 -0.201 0.000 1.251 125 A CA 2.582 54.525 52.037 -0.158 0.000 0.673 125 A CB -0.976 17.967 19.000 -0.095 0.000 0.843 125 A HN 0.808 nan 8.150 nan 0.000 0.458 126 D N 0.192 120.499 120.400 -0.154 0.000 2.182 126 D HA -0.100 4.542 4.640 0.004 0.000 0.201 126 D C 1.848 178.033 176.300 -0.191 0.000 0.986 126 D CA 1.779 55.693 54.000 -0.143 0.000 0.847 126 D CB -0.496 40.248 40.800 -0.094 0.000 0.942 126 D HN 0.441 nan 8.370 nan 0.000 0.467 127 A N 0.411 123.074 122.820 -0.261 0.000 1.969 127 A HA -0.181 4.141 4.320 0.004 0.000 0.218 127 A C 2.266 179.545 177.584 -0.507 0.000 1.169 127 A CA 1.365 53.224 52.037 -0.298 0.000 0.635 127 A CB -0.702 18.132 19.000 -0.276 0.000 0.810 127 A HN 0.348 nan 8.150 nan 0.000 0.445 128 Q N -0.801 118.574 119.800 -0.709 0.000 2.432 128 Q HA -0.002 4.340 4.340 0.004 0.000 0.205 128 Q C 1.750 177.618 176.000 -0.220 0.000 0.945 128 Q CA 0.734 56.150 55.803 -0.644 0.000 0.924 128 Q CB -0.129 28.195 28.738 -0.690 0.000 1.016 128 Q HN 0.625 nan 8.270 nan 0.000 0.503 129 G N -0.141 108.551 108.800 -0.179 0.000 2.492 129 G HA2 -0.028 3.934 3.960 0.004 0.000 0.214 129 G HA3 -0.028 3.934 3.960 0.004 0.000 0.214 129 G C 1.251 176.090 174.900 -0.103 0.000 1.147 129 G CA 0.637 45.671 45.100 -0.110 0.000 0.809 129 G HN 0.383 nan 8.290 nan 0.000 0.533 130 A N 1.055 123.801 122.820 -0.124 0.000 1.831 130 A HA 0.144 4.466 4.320 0.004 0.000 0.213 130 A C 2.299 179.786 177.584 -0.161 0.000 1.223 130 A CA 2.054 53.992 52.037 -0.165 0.000 0.604 130 A CB -0.604 18.289 19.000 -0.179 0.000 0.878 130 A HN 0.384 nan 8.150 nan 0.000 0.450 131 M N 1.080 120.637 119.600 -0.073 0.000 2.146 131 M HA -0.254 4.228 4.480 0.004 0.000 0.256 131 M C 1.661 177.959 176.300 -0.004 0.000 1.075 131 M CA 2.559 57.861 55.300 0.003 0.000 1.082 131 M CB -0.775 31.968 32.600 0.238 0.000 1.355 131 M HN 0.618 nan 8.290 nan 0.000 0.402 132 N N 0.109 118.817 118.700 0.013 0.000 2.142 132 N HA -0.176 4.566 4.740 0.004 0.000 0.186 132 N C 1.413 176.908 175.510 -0.025 0.000 1.023 132 N CA 1.721 54.782 53.050 0.019 0.000 0.852 132 N CB -0.086 38.417 38.487 0.027 0.000 0.998 132 N HN 0.589 nan 8.380 nan 0.000 0.424 133 K N 0.425 120.777 120.400 -0.081 0.000 2.217 133 K HA 0.070 4.392 4.320 0.004 0.000 0.202 133 K C 2.162 178.682 176.600 -0.133 0.000 1.051 133 K CA 0.881 57.105 56.287 -0.104 0.000 0.952 133 K CB -0.028 32.383 32.500 -0.149 0.000 0.736 133 K HN 0.169 nan 8.250 nan 0.000 0.453 134 A N 1.697 124.397 122.820 -0.200 0.000 1.858 134 A HA -0.118 4.204 4.320 0.004 0.000 0.216 134 A C 2.145 179.708 177.584 -0.035 0.000 1.190 134 A CA 1.194 53.098 52.037 -0.222 0.000 0.617 134 A CB -0.673 18.153 19.000 -0.289 0.000 0.827 134 A HN 0.143 nan 8.150 nan 0.000 0.443 135 L N -0.947 120.268 121.223 -0.012 0.000 2.017 135 L HA -0.204 4.138 4.340 0.004 0.000 0.208 135 L C 2.708 179.668 176.870 0.150 0.000 1.073 135 L CA 1.687 56.574 54.840 0.078 0.000 0.745 135 L CB -0.589 41.503 42.059 0.055 0.000 0.894 135 L HN 0.523 nan 8.230 nan 0.000 0.432 136 E N 0.015 120.257 120.200 0.070 0.000 2.033 136 E HA -0.309 4.043 4.350 0.004 0.000 0.199 136 E C 2.125 178.757 176.600 0.052 0.000 1.011 136 E CA 1.645 58.074 56.400 0.048 0.000 0.815 136 E CB -0.200 29.510 29.700 0.017 0.000 0.755 136 E HN 0.215 nan 8.360 nan 0.000 0.451 137 L N 0.900 122.163 121.223 0.067 0.000 2.010 137 L HA -0.253 4.090 4.340 0.004 0.000 0.219 137 L C 2.165 179.116 176.870 0.134 0.000 1.077 137 L CA 2.000 56.906 54.840 0.110 0.000 0.773 137 L CB -0.900 41.263 42.059 0.173 0.000 0.892 137 L HN 0.221 nan 8.230 nan 0.000 0.436 138 F N 0.455 120.377 119.950 -0.046 0.000 2.025 138 F HA -0.282 4.246 4.527 0.003 0.000 0.297 138 F C 2.636 178.363 175.800 -0.121 0.000 1.132 138 F CA 2.235 60.138 58.000 -0.162 0.000 1.191 138 F CB -0.750 38.127 39.000 -0.204 0.000 0.963 138 F HN 0.027 nan 8.300 nan 0.000 0.481 139 R N 0.743 121.036 120.500 -0.346 0.000 2.113 139 R HA -0.272 4.071 4.340 0.004 0.000 0.244 139 R C 2.474 178.593 176.300 -0.302 0.000 1.142 139 R CA 2.489 58.338 56.100 -0.418 0.000 0.953 139 R CB -0.638 29.570 30.300 -0.153 0.000 0.860 139 R HN 0.557 nan 8.270 nan 0.000 0.438 140 K N 0.535 120.847 120.400 -0.146 0.000 2.001 140 K HA -0.215 4.107 4.320 0.004 0.000 0.214 140 K C 1.420 177.953 176.600 -0.110 0.000 1.050 140 K CA 2.177 58.412 56.287 -0.086 0.000 0.934 140 K CB -0.397 32.092 32.500 -0.019 0.000 0.718 140 K HN 0.007 nan 8.250 nan 0.000 0.443 141 D N 0.761 121.108 120.400 -0.088 0.000 2.106 141 D HA -0.203 4.439 4.640 0.004 0.000 0.191 141 D C 2.001 178.189 176.300 -0.186 0.000 0.997 141 D CA 1.746 55.711 54.000 -0.058 0.000 0.834 141 D CB -0.338 40.520 40.800 0.096 0.000 0.956 141 D HN 0.245 nan 8.370 nan 0.000 0.448 142 M N 1.071 120.438 119.600 -0.388 0.000 2.110 142 M HA -0.230 4.252 4.480 0.004 0.000 0.257 142 M C 2.040 177.981 176.300 -0.600 0.000 1.071 142 M CA 2.063 56.999 55.300 -0.607 0.000 1.096 142 M CB -0.572 31.487 32.600 -0.902 0.000 1.300 142 M HN 0.034 nan 8.290 nan 0.000 0.411 143 A N -1.221 121.339 122.820 -0.433 0.000 1.892 143 A HA -0.225 4.098 4.320 0.004 0.000 0.218 143 A C 2.232 179.773 177.584 -0.073 0.000 1.188 143 A CA 2.562 54.464 52.037 -0.226 0.000 0.631 143 A CB -1.319 17.610 19.000 -0.119 0.000 0.822 143 A HN 0.619 nan 8.150 nan 0.000 0.447 144 S N 0.425 116.084 115.700 -0.068 0.000 2.351 144 S HA -0.227 4.245 4.470 0.004 0.000 0.220 144 S C 1.780 176.399 174.600 0.033 0.000 1.035 144 S CA 1.856 60.052 58.200 -0.006 0.000 1.031 144 S CB -0.704 62.492 63.200 -0.008 0.000 0.928 144 S HN 0.796 nan 8.310 nan 0.000 0.433 145 N N 0.077 118.785 118.700 0.015 0.000 2.149 145 N HA -0.119 4.623 4.740 0.004 0.000 0.188 145 N C 1.478 177.091 175.510 0.172 0.000 1.019 145 N CA 1.234 54.324 53.050 0.066 0.000 0.857 145 N CB -0.285 38.228 38.487 0.044 0.000 0.997 145 N HN 0.274 nan 8.380 nan 0.000 0.426 146 Y N 1.525 121.822 120.300 -0.006 0.000 2.114 146 Y HA -0.152 4.400 4.550 0.003 0.000 0.282 146 Y C 2.085 178.017 175.900 0.053 0.000 1.165 146 Y CA 0.948 59.059 58.100 0.019 0.000 1.148 146 Y CB -0.412 38.058 38.460 0.017 0.000 0.972 146 Y HN 0.047 nan 8.280 nan 0.000 0.504 147 K N 0.092 120.613 120.400 0.201 0.000 2.057 147 K HA -0.197 4.125 4.320 0.004 0.000 0.207 147 K C 1.824 178.477 176.600 0.088 0.000 1.049 147 K CA 1.670 58.026 56.287 0.115 0.000 0.931 147 K CB -0.239 32.306 32.500 0.076 0.000 0.714 147 K HN 0.448 nan 8.250 nan 0.000 0.440 148 E N 0.451 120.703 120.200 0.088 0.000 2.267 148 E HA -0.170 4.182 4.350 0.004 0.000 0.197 148 E C 0.988 177.629 176.600 0.069 0.000 0.998 148 E CA 0.847 57.286 56.400 0.065 0.000 0.830 148 E CB -0.028 29.706 29.700 0.057 0.000 0.751 148 E HN 0.295 nan 8.360 nan 0.000 0.491 149 L N -0.986 120.294 121.223 0.095 0.000 3.066 149 L HA 0.370 4.712 4.340 0.004 0.000 0.265 149 L C 1.079 178.023 176.870 0.122 0.000 1.232 149 L CA -0.115 54.779 54.840 0.091 0.000 1.031 149 L CB 0.656 42.758 42.059 0.072 0.000 1.379 149 L HN 0.074 nan 8.230 nan 0.000 0.563 150 G N 0.104 108.963 108.800 0.099 0.000 2.212 150 G HA2 -0.345 3.617 3.960 0.004 0.000 0.267 150 G HA3 -0.345 3.617 3.960 0.004 0.000 0.267 150 G C 0.248 175.180 174.900 0.053 0.000 1.002 150 G CA 0.423 45.561 45.100 0.063 0.000 0.729 150 G HN 0.246 nan 8.290 nan 0.000 0.517 151 F N -0.144 119.747 119.950 -0.098 0.000 2.213 151 F HA 0.586 5.115 4.527 0.003 0.000 0.297 151 F C 1.478 177.211 175.800 -0.112 0.000 1.094 151 F CA -0.421 57.473 58.000 -0.176 0.000 1.121 151 F CB 0.061 38.835 39.000 -0.375 0.000 1.622 151 F HN 0.185 nan 8.300 nan 0.000 0.521 152 Q N 0.476 120.317 119.800 0.067 0.000 2.475 152 Q HA 0.079 4.421 4.340 0.004 0.000 0.375 152 Q C 0.455 176.520 176.000 0.107 0.000 1.282 152 Q CA 1.137 56.975 55.803 0.058 0.000 1.078 152 Q CB -0.488 28.319 28.738 0.115 0.000 1.227 152 Q HN 0.749 nan 8.270 nan 0.000 0.444 153 G N 0.000 108.837 108.800 0.062 0.000 5.446 153 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 153 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 153 G CA 0.000 45.136 45.100 0.060 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925