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 3cr5_1_X DATA FIRST_RESID 0 DATA SEQUENCE MSELEKAVVA LIDVFHQYSG REGDKHKLKK SELKELINNE LSHFLEEIKE DATA SEQUENCE QEVVDKVMET LDSDGDGECD FQEFMAFVAM ITTACHEFFE H 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 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.307 176.300 0.012 0.000 1.140 0 M CA 0.000 55.308 55.300 0.014 0.000 0.988 0 M CB 0.000 32.611 32.600 0.018 0.000 1.302 1 S N 0.363 116.070 115.700 0.011 0.000 2.634 1 S HA 0.299 4.842 4.470 0.123 0.000 0.261 1 S C 0.788 175.395 174.600 0.010 0.000 1.271 1 S CA -0.251 57.955 58.200 0.009 0.000 0.985 1 S CB 1.129 64.333 63.200 0.006 0.000 0.968 1 S HN 0.704 nan 8.310 nan 0.000 0.568 2 E N -0.155 120.050 120.200 0.007 0.000 2.110 2 E HA -0.118 4.306 4.350 0.123 0.000 0.193 2 E C 1.801 178.406 176.600 0.009 0.000 0.988 2 E CA 0.858 57.263 56.400 0.008 0.000 0.804 2 E CB -0.518 29.183 29.700 0.003 0.000 0.745 2 E HN 0.634 nan 8.360 nan 0.000 0.458 3 L N 1.710 122.937 121.223 0.005 0.000 2.027 3 L HA -0.149 4.264 4.340 0.123 0.000 0.206 3 L C 1.930 178.809 176.870 0.015 0.000 1.074 3 L CA 1.843 56.686 54.840 0.005 0.000 0.745 3 L CB -0.503 41.556 42.059 -0.001 0.000 0.898 3 L HN 0.004 nan 8.230 nan 0.000 0.433 4 E N -0.349 119.861 120.200 0.017 0.000 2.058 4 E HA -0.258 4.166 4.350 0.123 0.000 0.194 4 E C 2.112 178.731 176.600 0.032 0.000 0.997 4 E CA 1.716 58.131 56.400 0.024 0.000 0.801 4 E CB -0.143 29.570 29.700 0.021 0.000 0.746 4 E HN 0.510 nan 8.360 nan 0.000 0.450 5 K N 0.409 120.826 120.400 0.029 0.000 2.097 5 K HA -0.097 4.296 4.320 0.123 0.000 0.206 5 K C 2.194 178.820 176.600 0.044 0.000 1.049 5 K CA 0.976 57.285 56.287 0.036 0.000 0.933 5 K CB -0.115 32.403 32.500 0.030 0.000 0.717 5 K HN 0.061 nan 8.250 nan 0.000 0.442 6 A N 1.217 124.059 122.820 0.036 0.000 1.902 6 A HA -0.129 4.264 4.320 0.123 0.000 0.217 6 A C 2.404 180.021 177.584 0.055 0.000 1.181 6 A CA 1.398 53.458 52.037 0.039 0.000 0.623 6 A CB -0.723 18.291 19.000 0.022 0.000 0.818 6 A HN 0.066 nan 8.150 nan 0.000 0.443 7 V N -0.330 119.615 119.914 0.052 0.000 2.332 7 V HA -0.239 3.954 4.120 0.123 0.000 0.248 7 V C 2.555 178.710 176.094 0.102 0.000 1.055 7 V CA 2.088 64.430 62.300 0.071 0.000 1.038 7 V CB -0.631 31.227 31.823 0.059 0.000 0.651 7 V HN 0.386 nan 8.190 nan 0.000 0.450 8 V N 0.033 120.001 119.914 0.089 0.000 2.548 8 V HA -0.167 4.026 4.120 0.123 0.000 0.249 8 V C 2.609 178.777 176.094 0.123 0.000 1.055 8 V CA 1.621 63.983 62.300 0.103 0.000 1.065 8 V CB -0.922 30.950 31.823 0.081 0.000 0.681 8 V HN 0.555 nan 8.190 nan 0.000 0.462 9 A N 0.092 122.977 122.820 0.109 0.000 1.933 9 A HA -0.126 4.268 4.320 0.123 0.000 0.218 9 A C 2.191 179.875 177.584 0.167 0.000 1.175 9 A CA 1.563 53.672 52.037 0.120 0.000 0.628 9 A CB -0.457 18.598 19.000 0.092 0.000 0.814 9 A HN 0.501 nan 8.150 nan 0.000 0.444 10 L N -0.643 120.686 121.223 0.177 0.000 2.012 10 L HA -0.216 4.197 4.340 0.123 0.000 0.210 10 L C 2.501 179.571 176.870 0.333 0.000 1.073 10 L CA 1.502 56.498 54.840 0.261 0.000 0.748 10 L CB -0.711 41.457 42.059 0.182 0.000 0.891 10 L HN 0.367 nan 8.230 nan 0.000 0.431 11 I N -0.073 120.668 120.570 0.286 0.000 2.163 11 I HA -0.304 3.939 4.170 0.123 0.000 0.243 11 I C 2.178 178.395 176.117 0.167 0.000 1.085 11 I CA 1.345 62.803 61.300 0.263 0.000 1.347 11 I CB -0.435 37.672 38.000 0.178 0.000 1.044 11 I HN 0.251 nan 8.210 nan 0.000 0.408 12 D N 0.450 120.966 120.400 0.194 0.000 2.117 12 D HA -0.131 4.582 4.640 0.123 0.000 0.197 12 D C 2.348 178.760 176.300 0.186 0.000 0.987 12 D CA 1.695 55.815 54.000 0.200 0.000 0.829 12 D CB -0.358 40.536 40.800 0.157 0.000 0.961 12 D HN 0.332 nan 8.370 nan 0.000 0.460 13 V N -0.587 119.448 119.914 0.202 0.000 2.515 13 V HA -0.174 4.020 4.120 0.123 0.000 0.250 13 V C 2.235 178.416 176.094 0.144 0.000 1.058 13 V CA 1.092 63.524 62.300 0.220 0.000 1.064 13 V CB -1.131 30.857 31.823 0.275 0.000 0.675 13 V HN 0.000 nan 8.190 nan 0.000 0.461 14 F N 1.961 121.828 119.950 -0.137 0.000 2.102 14 F HA -0.106 4.481 4.527 0.101 0.000 0.298 14 F C 2.410 178.169 175.800 -0.070 0.000 1.105 14 F CA 2.300 60.059 58.000 -0.400 0.000 1.239 14 F CB -0.569 38.146 39.000 -0.476 0.000 0.991 14 F HN 0.193 nan 8.300 nan 0.000 0.474 15 H N -1.034 118.118 119.070 0.137 0.000 2.423 15 H HA -0.175 4.412 4.556 0.052 0.000 0.297 15 H C 2.241 177.510 175.328 -0.099 0.000 1.075 15 H CA 1.081 57.148 56.048 0.032 0.000 1.342 15 H CB -0.189 29.655 29.762 0.137 0.000 1.395 15 H HN 0.420 nan 8.280 nan 0.000 0.530 16 Q N 0.308 120.128 119.800 0.034 0.000 2.112 16 Q HA -0.227 4.186 4.340 0.123 0.000 0.206 16 Q C 1.044 176.794 176.000 -0.416 0.000 0.987 16 Q CA 1.827 57.522 55.803 -0.180 0.000 0.858 16 Q CB 0.039 28.668 28.738 -0.182 0.000 0.905 16 Q HN 0.593 nan 8.270 nan 0.000 0.420 17 Y N -0.836 119.369 120.300 -0.158 0.000 2.479 17 Y HA 0.059 4.681 4.550 0.120 0.000 0.283 17 Y C 2.713 178.465 175.900 -0.248 0.000 1.109 17 Y CA 0.689 58.678 58.100 -0.185 0.000 1.239 17 Y CB 0.171 38.520 38.460 -0.184 0.000 1.108 17 Y HN 0.269 nan 8.280 nan 0.000 0.548 18 S N -0.785 114.736 115.700 -0.298 0.000 2.423 18 S HA -0.068 4.476 4.470 0.123 0.000 0.231 18 S C 2.073 176.593 174.600 -0.133 0.000 1.014 18 S CA 1.081 59.079 58.200 -0.337 0.000 0.965 18 S CB -0.762 61.998 63.200 -0.733 0.000 0.785 18 S HN 0.384 nan 8.310 nan 0.000 0.495 19 G N 0.912 109.650 108.800 -0.103 0.000 2.985 19 G HA2 0.118 4.151 3.960 0.123 0.000 0.209 19 G HA3 0.118 4.151 3.960 0.123 0.000 0.209 19 G C 1.549 176.408 174.900 -0.068 0.000 1.165 19 G CA -0.334 44.727 45.100 -0.065 0.000 0.776 19 G HN 0.491 nan 8.290 nan 0.000 0.541 20 R N 0.036 120.491 120.500 -0.076 0.000 2.090 20 R HA 0.116 4.529 4.340 0.123 0.000 0.228 20 R C 0.195 176.471 176.300 -0.039 0.000 1.110 20 R CA 0.828 56.889 56.100 -0.064 0.000 0.973 20 R CB 0.106 30.369 30.300 -0.062 0.000 0.869 20 R HN 0.362 nan 8.270 nan 0.000 0.440 21 E N -1.414 118.768 120.200 -0.030 0.000 2.356 21 E HA 0.366 4.789 4.350 0.123 0.000 0.275 21 E C -0.247 176.347 176.600 -0.010 0.000 0.904 21 E CA -0.300 56.090 56.400 -0.017 0.000 0.757 21 E CB 2.205 31.899 29.700 -0.011 0.000 1.232 21 E HN 0.166 nan 8.360 nan 0.000 0.442 22 G N 2.699 111.496 108.800 -0.005 0.000 2.634 22 G HA2 -0.333 3.701 3.960 0.123 0.000 0.309 22 G HA3 -0.333 3.701 3.960 0.123 0.000 0.309 22 G C -0.048 174.859 174.900 0.012 0.000 1.265 22 G CA 0.464 45.566 45.100 0.004 0.000 0.998 22 G HN 0.688 nan 8.290 nan 0.000 0.551 23 D N 1.375 121.792 120.400 0.028 0.000 2.412 23 D HA 0.146 4.860 4.640 0.123 0.000 0.257 23 D C 1.556 177.893 176.300 0.062 0.000 1.217 23 D CA 0.211 54.243 54.000 0.053 0.000 0.897 23 D CB 0.557 41.404 40.800 0.077 0.000 1.132 23 D HN 0.469 nan 8.370 nan 0.000 0.493 24 K N 2.172 122.606 120.400 0.056 0.000 2.504 24 K HA -0.077 4.317 4.320 0.123 0.000 0.195 24 K C 1.032 177.728 176.600 0.160 0.000 1.036 24 K CA 0.459 56.772 56.287 0.044 0.000 0.984 24 K CB 0.232 32.722 32.500 -0.016 0.000 0.788 24 K HN 0.559 nan 8.250 nan 0.000 0.488 25 H N -0.120 119.015 119.070 0.109 0.000 2.674 25 H HA 0.213 4.835 4.556 0.110 0.000 0.274 25 H C -0.640 174.901 175.328 0.356 0.000 1.121 25 H CA -0.178 56.029 56.048 0.266 0.000 1.132 25 H CB 0.581 30.485 29.762 0.237 0.000 1.606 25 H HN -0.097 nan 8.280 nan 0.000 0.558 26 K N 1.027 121.579 120.400 0.253 0.000 2.477 26 K HA 0.353 4.747 4.320 0.123 0.000 0.255 26 K C -1.211 175.396 176.600 0.012 0.000 0.952 26 K CA -0.801 55.611 56.287 0.207 0.000 0.826 26 K CB 3.022 35.620 32.500 0.163 0.000 1.331 26 K HN 0.011 nan 8.250 nan 0.000 0.437 27 L N 3.838 125.057 121.223 -0.008 0.000 2.283 27 L HA 0.256 4.670 4.340 0.123 0.000 0.287 27 L C 0.514 177.375 176.870 -0.014 0.000 1.073 27 L CA -0.422 54.376 54.840 -0.069 0.000 0.822 27 L CB 0.182 42.191 42.059 -0.083 0.000 1.186 27 L HN 0.542 nan 8.230 nan 0.000 0.436 28 K N 2.993 123.383 120.400 -0.016 0.000 2.118 28 K HA 0.273 4.666 4.320 0.123 0.000 0.240 28 K C 0.397 176.984 176.600 -0.022 0.000 1.035 28 K CA -0.727 55.554 56.287 -0.009 0.000 0.899 28 K CB 1.119 33.617 32.500 -0.003 0.000 1.085 28 K HN 0.331 nan 8.250 nan 0.000 0.498 29 K N 0.374 120.761 120.400 -0.021 0.000 2.063 29 K HA -0.189 4.204 4.320 0.123 0.000 0.208 29 K C 2.316 178.898 176.600 -0.029 0.000 1.048 29 K CA 2.253 58.522 56.287 -0.031 0.000 0.928 29 K CB -0.286 32.198 32.500 -0.027 0.000 0.713 29 K HN 0.772 nan 8.250 nan 0.000 0.442 30 S N 1.219 116.909 115.700 -0.016 0.000 2.370 30 S HA -0.201 4.343 4.470 0.123 0.000 0.226 30 S C 1.843 176.443 174.600 0.000 0.000 1.033 30 S CA 1.301 59.497 58.200 -0.007 0.000 1.011 30 S CB -0.305 62.895 63.200 -0.000 0.000 0.852 30 S HN 0.331 nan 8.310 nan 0.000 0.457 31 E N 0.843 121.043 120.200 0.000 0.000 2.107 31 E HA 0.015 4.438 4.350 0.123 0.000 0.191 31 E C 2.040 178.622 176.600 -0.030 0.000 0.982 31 E CA 0.905 57.322 56.400 0.028 0.000 0.809 31 E CB -0.288 29.416 29.700 0.007 0.000 0.756 31 E HN 0.419 nan 8.360 nan 0.000 0.459 32 L N 1.822 123.006 121.223 -0.065 0.000 2.083 32 L HA -0.175 4.239 4.340 0.123 0.000 0.209 32 L C 2.191 178.996 176.870 -0.109 0.000 1.083 32 L CA 1.830 56.608 54.840 -0.104 0.000 0.752 32 L CB -0.247 41.745 42.059 -0.113 0.000 0.899 32 L HN -0.092 nan 8.230 nan 0.000 0.433 33 K N -0.801 119.554 120.400 -0.074 0.000 2.057 33 K HA -0.188 4.206 4.320 0.123 0.000 0.207 33 K C 1.945 178.499 176.600 -0.076 0.000 1.049 33 K CA 1.533 57.784 56.287 -0.059 0.000 0.931 33 K CB -0.108 32.372 32.500 -0.033 0.000 0.714 33 K HN 0.367 nan 8.250 nan 0.000 0.440 34 E N 1.012 121.170 120.200 -0.071 0.000 2.077 34 E HA -0.210 4.213 4.350 0.123 0.000 0.193 34 E C 2.108 178.501 176.600 -0.346 0.000 0.989 34 E CA 0.963 57.325 56.400 -0.064 0.000 0.800 34 E CB -0.217 29.565 29.700 0.137 0.000 0.746 34 E HN 0.389 nan 8.360 nan 0.000 0.452 35 L N 0.764 121.584 121.223 -0.672 0.000 1.994 35 L HA -0.185 4.229 4.340 0.123 0.000 0.208 35 L C 2.430 179.088 176.870 -0.353 0.000 1.071 35 L CA 1.165 55.411 54.840 -0.990 0.000 0.745 35 L CB -0.211 41.437 42.059 -0.685 0.000 0.892 35 L HN 0.052 nan 8.230 nan 0.000 0.431 36 I N 0.216 120.703 120.570 -0.138 0.000 2.163 36 I HA -0.375 3.869 4.170 0.123 0.000 0.243 36 I C 2.073 178.164 176.117 -0.043 0.000 1.085 36 I CA 2.187 63.485 61.300 -0.003 0.000 1.347 36 I CB -0.518 37.517 38.000 0.059 0.000 1.044 36 I HN 0.407 nan 8.210 nan 0.000 0.408 37 N N 0.377 119.036 118.700 -0.067 0.000 2.188 37 N HA -0.122 4.691 4.740 0.123 0.000 0.184 37 N C 1.406 176.882 175.510 -0.058 0.000 1.018 37 N CA 0.895 53.914 53.050 -0.051 0.000 0.858 37 N CB -0.017 38.449 38.487 -0.034 0.000 0.989 37 N HN 0.367 nan 8.380 nan 0.000 0.426 38 N N 0.229 118.890 118.700 -0.065 0.000 2.405 38 N HA 0.002 4.815 4.740 0.123 0.000 0.175 38 N C 0.666 176.164 175.510 -0.019 0.000 1.051 38 N CA 0.766 53.808 53.050 -0.012 0.000 0.899 38 N CB 0.408 38.951 38.487 0.094 0.000 1.000 38 N HN 0.273 nan 8.380 nan 0.000 0.451 39 E N -0.135 120.028 120.200 -0.062 0.000 2.514 39 E HA 0.242 4.666 4.350 0.123 0.000 0.215 39 E C 0.659 177.210 176.600 -0.083 0.000 0.946 39 E CA 0.086 56.463 56.400 -0.038 0.000 1.038 39 E CB 0.943 30.643 29.700 0.000 0.000 1.069 39 E HN 0.209 nan 8.360 nan 0.000 0.503 40 L N 1.832 123.005 121.223 -0.082 0.000 3.218 40 L HA 0.172 4.585 4.340 0.123 0.000 0.279 40 L C 1.518 178.330 176.870 -0.096 0.000 1.287 40 L CA 0.020 54.803 54.840 -0.096 0.000 1.024 40 L CB 0.391 42.463 42.059 0.021 0.000 1.409 40 L HN -0.055 nan 8.230 nan 0.000 0.580 41 S N -2.245 113.348 115.700 -0.177 0.000 2.507 41 S HA -0.150 4.393 4.470 0.123 0.000 0.235 41 S C 1.379 175.796 174.600 -0.305 0.000 0.988 41 S CA 0.981 59.035 58.200 -0.243 0.000 0.944 41 S CB -0.330 62.681 63.200 -0.314 0.000 0.762 41 S HN 0.584 nan 8.310 nan 0.000 0.526 42 H N -1.020 118.011 119.070 -0.066 0.000 2.639 42 H HA 0.370 4.999 4.556 0.121 0.000 0.267 42 H C 0.932 176.424 175.328 0.273 0.000 0.958 42 H CA 0.625 56.699 56.048 0.043 0.000 1.221 42 H CB 0.104 29.852 29.762 -0.023 0.000 1.446 42 H HN 0.365 nan 8.280 nan 0.000 0.512 43 F N 0.082 120.091 119.950 0.099 0.000 2.446 43 F HA 0.314 4.915 4.527 0.122 0.000 0.292 43 F C 0.409 176.193 175.800 -0.026 0.000 1.096 43 F CA 0.269 58.286 58.000 0.029 0.000 1.438 43 F CB 0.134 39.133 39.000 -0.002 0.000 1.107 43 F HN -0.063 nan 8.300 nan 0.000 0.546 44 L N -0.473 120.851 121.223 0.169 0.000 2.388 44 L HA 0.333 4.747 4.340 0.123 0.000 0.264 44 L C -0.089 176.805 176.870 0.040 0.000 0.998 44 L CA -0.929 53.962 54.840 0.085 0.000 0.817 44 L CB 2.355 44.477 42.059 0.105 0.000 1.338 44 L HN -0.403 nan 8.230 nan 0.000 0.414 45 E N 0.515 120.729 120.200 0.023 0.000 2.414 45 E HA -0.005 4.418 4.350 0.123 0.000 0.263 45 E C -0.171 176.431 176.600 0.005 0.000 1.000 45 E CA -0.291 56.114 56.400 0.008 0.000 0.914 45 E CB 1.137 30.839 29.700 0.003 0.000 0.948 45 E HN 0.539 nan 8.360 nan 0.000 0.444 46 E N 1.361 121.557 120.200 -0.008 0.000 2.452 46 E HA -0.031 4.392 4.350 0.123 0.000 0.261 46 E C -0.354 176.243 176.600 -0.006 0.000 0.987 46 E CA -0.053 56.340 56.400 -0.012 0.000 0.926 46 E CB 0.320 30.009 29.700 -0.018 0.000 0.934 46 E HN 0.431 nan 8.360 nan 0.000 0.452 47 I N 5.632 126.198 120.570 -0.006 0.000 2.325 47 I HA 0.084 4.327 4.170 0.123 0.000 0.291 47 I C 1.190 177.302 176.117 -0.009 0.000 1.019 47 I CA -0.180 61.116 61.300 -0.007 0.000 1.302 47 I CB 1.032 39.027 38.000 -0.009 0.000 1.401 47 I HN 0.495 nan 8.210 nan 0.000 0.485 48 K N 3.677 124.073 120.400 -0.007 0.000 2.435 48 K HA 0.233 4.626 4.320 0.123 0.000 0.199 48 K C 0.050 176.647 176.600 -0.006 0.000 1.153 48 K CA 0.235 56.518 56.287 -0.006 0.000 0.974 48 K CB 0.864 33.361 32.500 -0.005 0.000 0.997 48 K HN 0.499 nan 8.250 nan 0.000 0.547 49 E N 1.105 121.301 120.200 -0.006 0.000 2.195 49 E HA 0.085 4.509 4.350 0.123 0.000 0.271 49 E C 0.446 177.041 176.600 -0.008 0.000 0.923 49 E CA -0.179 56.217 56.400 -0.006 0.000 0.790 49 E CB 2.146 31.842 29.700 -0.005 0.000 1.155 49 E HN -0.077 nan 8.360 nan 0.000 0.402 50 Q N 2.658 122.453 119.800 -0.008 0.000 2.124 50 Q HA -0.220 4.194 4.340 0.123 0.000 0.202 50 Q C 1.899 177.892 176.000 -0.011 0.000 0.977 50 Q CA 2.628 58.425 55.803 -0.010 0.000 0.850 50 Q CB -0.171 28.562 28.738 -0.008 0.000 0.901 50 Q HN 0.737 nan 8.270 nan 0.000 0.429 51 E N -0.583 119.612 120.200 -0.009 0.000 2.114 51 E HA -0.194 4.229 4.350 0.123 0.000 0.199 51 E C 1.986 178.579 176.600 -0.011 0.000 1.008 51 E CA 1.974 58.369 56.400 -0.009 0.000 0.810 51 E CB -1.191 28.505 29.700 -0.006 0.000 0.739 51 E HN 0.299 nan 8.360 nan 0.000 0.456 52 V N 0.085 119.992 119.914 -0.010 0.000 2.379 52 V HA -0.149 4.045 4.120 0.123 0.000 0.245 52 V C 2.572 178.656 176.094 -0.018 0.000 1.044 52 V CA 1.541 63.834 62.300 -0.011 0.000 1.036 52 V CB -0.011 31.808 31.823 -0.007 0.000 0.664 52 V HN 0.475 nan 8.190 nan 0.000 0.453 53 V N 0.248 120.148 119.914 -0.022 0.000 2.548 53 V HA -0.206 3.988 4.120 0.123 0.000 0.249 53 V C 2.253 178.324 176.094 -0.038 0.000 1.055 53 V CA 2.115 64.394 62.300 -0.036 0.000 1.065 53 V CB -0.432 31.369 31.823 -0.037 0.000 0.681 53 V HN 0.569 nan 8.190 nan 0.000 0.462 54 D N 0.106 120.490 120.400 -0.027 0.000 2.116 54 D HA -0.207 4.506 4.640 0.123 0.000 0.193 54 D C 2.278 178.562 176.300 -0.026 0.000 0.998 54 D CA 1.996 55.982 54.000 -0.024 0.000 0.836 54 D CB -0.355 40.436 40.800 -0.016 0.000 0.951 54 D HN 0.473 nan 8.370 nan 0.000 0.449 55 K N 0.662 121.048 120.400 -0.022 0.000 2.025 55 K HA -0.078 4.315 4.320 0.123 0.000 0.207 55 K C 2.303 178.886 176.600 -0.028 0.000 1.049 55 K CA 1.083 57.359 56.287 -0.019 0.000 0.933 55 K CB -0.940 31.553 32.500 -0.012 0.000 0.714 55 K HN 0.130 nan 8.250 nan 0.000 0.438 56 V N 0.940 120.830 119.914 -0.040 0.000 2.332 56 V HA -0.216 3.977 4.120 0.123 0.000 0.248 56 V C 2.668 178.699 176.094 -0.106 0.000 1.055 56 V CA 2.438 64.695 62.300 -0.071 0.000 1.038 56 V CB -0.700 31.063 31.823 -0.099 0.000 0.651 56 V HN 0.530 nan 8.190 nan 0.000 0.450 57 M N 0.070 119.614 119.600 -0.093 0.000 2.159 57 M HA -0.138 4.416 4.480 0.123 0.000 0.263 57 M C 2.058 178.326 176.300 -0.053 0.000 1.063 57 M CA 1.682 56.932 55.300 -0.083 0.000 1.110 57 M CB -0.723 31.841 32.600 -0.060 0.000 1.374 57 M HN 0.348 nan 8.290 nan 0.000 0.411 58 E N -0.860 119.318 120.200 -0.037 0.000 2.085 58 E HA -0.177 4.247 4.350 0.123 0.000 0.194 58 E C 1.650 178.238 176.600 -0.019 0.000 0.994 58 E CA 1.942 58.329 56.400 -0.022 0.000 0.801 58 E CB -0.220 29.471 29.700 -0.015 0.000 0.743 58 E HN 0.543 nan 8.360 nan 0.000 0.453 59 T N 1.491 116.031 114.554 -0.024 0.000 2.777 59 T HA -0.056 4.367 4.350 0.123 0.000 0.266 59 T C 1.968 176.660 174.700 -0.013 0.000 1.040 59 T CA 1.003 63.097 62.100 -0.011 0.000 1.141 59 T CB -0.072 68.796 68.868 -0.001 0.000 0.868 59 T HN 0.162 nan 8.240 nan 0.000 0.444 60 L N 0.550 121.748 121.223 -0.041 0.000 2.341 60 L HA 0.124 4.537 4.340 0.123 0.000 0.214 60 L C 0.935 177.795 176.870 -0.015 0.000 1.115 60 L CA 0.455 55.271 54.840 -0.040 0.000 0.820 60 L CB -0.218 41.766 42.059 -0.124 0.000 0.944 60 L HN 0.160 nan 8.230 nan 0.000 0.452 61 D N -0.289 120.102 120.400 -0.016 0.000 2.483 61 D HA 0.054 4.768 4.640 0.123 0.000 0.220 61 D C 0.969 177.273 176.300 0.006 0.000 1.173 61 D CA 0.110 54.110 54.000 -0.001 0.000 0.964 61 D CB 0.925 41.723 40.800 -0.004 0.000 1.046 61 D HN -0.123 nan 8.370 nan 0.000 0.517 62 S N 2.053 117.760 115.700 0.012 0.000 2.461 62 S HA -0.095 4.449 4.470 0.123 0.000 0.228 62 S C 0.932 175.540 174.600 0.014 0.000 1.005 62 S CA 0.537 58.744 58.200 0.012 0.000 0.942 62 S CB 0.060 63.267 63.200 0.013 0.000 0.776 62 S HN 0.675 nan 8.310 nan 0.000 0.514 63 D N -0.102 120.308 120.400 0.018 0.000 2.402 63 D HA 0.268 4.982 4.640 0.123 0.000 0.216 63 D C 1.061 177.371 176.300 0.017 0.000 1.128 63 D CA 0.276 54.288 54.000 0.019 0.000 0.833 63 D CB -0.590 40.225 40.800 0.024 0.000 0.971 63 D HN 0.219 nan 8.370 nan 0.000 0.503 64 G N 2.166 110.974 108.800 0.014 0.000 2.203 64 G HA2 -0.334 3.700 3.960 0.123 0.000 0.263 64 G HA3 -0.334 3.700 3.960 0.123 0.000 0.263 64 G C 0.522 175.430 174.900 0.014 0.000 1.012 64 G CA 0.627 45.734 45.100 0.011 0.000 0.749 64 G HN 0.562 nan 8.290 nan 0.000 0.512 65 D N -0.658 119.753 120.400 0.019 0.000 2.339 65 D HA 0.343 5.056 4.640 0.123 0.000 0.217 65 D C 1.778 178.089 176.300 0.019 0.000 1.050 65 D CA 0.483 54.496 54.000 0.021 0.000 0.856 65 D CB -0.570 40.248 40.800 0.030 0.000 0.922 65 D HN 1.491 nan 8.370 nan 0.000 0.518 66 G N -0.156 108.651 108.800 0.013 0.000 2.179 66 G HA2 -0.268 3.766 3.960 0.123 0.000 0.260 66 G HA3 -0.268 3.766 3.960 0.123 0.000 0.260 66 G C 0.010 174.915 174.900 0.008 0.000 0.977 66 G CA 0.385 45.489 45.100 0.007 0.000 0.641 66 G HN 0.493 nan 8.290 nan 0.000 0.533 67 E N -1.396 118.816 120.200 0.020 0.000 2.410 67 E HA 0.538 4.962 4.350 0.123 0.000 0.269 67 E C -0.797 175.830 176.600 0.045 0.000 0.937 67 E CA -0.622 55.796 56.400 0.029 0.000 0.793 67 E CB 2.167 31.895 29.700 0.046 0.000 1.314 67 E HN 0.314 nan 8.360 nan 0.000 0.447 68 C N 2.849 122.189 119.300 0.067 0.000 2.264 68 C HA 0.305 4.838 4.460 0.123 0.000 0.322 68 C C -0.171 174.951 174.990 0.221 0.000 1.210 68 C CA -0.587 58.496 59.018 0.110 0.000 1.539 68 C CB -1.365 26.427 27.740 0.088 0.000 2.167 68 C HN 0.725 nan 8.230 nan 0.000 0.463 69 D N 2.862 123.370 120.400 0.180 0.000 2.440 69 D HA 0.071 4.784 4.640 0.123 0.000 0.269 69 D C 0.815 177.168 176.300 0.088 0.000 1.249 69 D CA -0.709 53.413 54.000 0.204 0.000 1.055 69 D CB 0.111 40.982 40.800 0.117 0.000 1.104 69 D HN 0.421 nan 8.370 nan 0.000 0.561 70 F N -0.500 119.254 119.950 -0.327 0.000 2.146 70 F HA -0.103 4.493 4.527 0.115 0.000 0.298 70 F C 2.580 178.224 175.800 -0.259 0.000 1.096 70 F CA 1.760 59.320 58.000 -0.734 0.000 1.275 70 F CB -0.153 38.360 39.000 -0.812 0.000 1.008 70 F HN 0.443 nan 8.300 nan 0.000 0.480 71 Q N 0.365 120.179 119.800 0.024 0.000 2.077 71 Q HA -0.279 4.135 4.340 0.123 0.000 0.206 71 Q C 2.030 178.005 176.000 -0.041 0.000 0.989 71 Q CA 2.378 58.184 55.803 0.006 0.000 0.853 71 Q CB -0.240 28.523 28.738 0.041 0.000 0.907 71 Q HN 0.566 nan 8.270 nan 0.000 0.418 72 E N -0.468 119.732 120.200 0.001 0.000 2.110 72 E HA -0.185 4.238 4.350 0.123 0.000 0.193 72 E C 1.676 178.312 176.600 0.060 0.000 0.988 72 E CA 1.069 57.488 56.400 0.031 0.000 0.804 72 E CB -0.203 29.530 29.700 0.055 0.000 0.745 72 E HN 0.366 nan 8.360 nan 0.000 0.458 73 F N 1.143 121.020 119.950 -0.122 0.000 2.186 73 F HA -0.165 4.433 4.527 0.118 0.000 0.299 73 F C 2.049 177.757 175.800 -0.155 0.000 1.090 73 F CA 1.124 59.073 58.000 -0.084 0.000 1.307 73 F CB 0.010 38.901 39.000 -0.181 0.000 1.019 73 F HN -0.055 nan 8.300 nan 0.000 0.489 74 M N 0.294 119.672 119.600 -0.369 0.000 2.149 74 M HA -0.166 4.387 4.480 0.123 0.000 0.261 74 M C 2.505 178.658 176.300 -0.246 0.000 1.064 74 M CA 1.610 56.681 55.300 -0.381 0.000 1.102 74 M CB -1.924 30.518 32.600 -0.263 0.000 1.369 74 M HN 0.318 nan 8.290 nan 0.000 0.408 75 A N -0.299 122.442 122.820 -0.132 0.000 1.930 75 A HA -0.184 4.209 4.320 0.123 0.000 0.217 75 A C 2.064 179.629 177.584 -0.032 0.000 1.175 75 A CA 1.193 53.192 52.037 -0.063 0.000 0.627 75 A CB -0.970 18.022 19.000 -0.014 0.000 0.815 75 A HN 0.411 nan 8.150 nan 0.000 0.443 76 F N 0.969 120.788 119.950 -0.219 0.000 2.102 76 F HA -0.161 4.437 4.527 0.118 0.000 0.298 76 F C 2.279 177.904 175.800 -0.292 0.000 1.105 76 F CA 1.818 59.685 58.000 -0.221 0.000 1.239 76 F CB -0.624 38.264 39.000 -0.186 0.000 0.991 76 F HN 0.026 nan 8.300 nan 0.000 0.474 77 V N 0.666 120.246 119.914 -0.557 0.000 2.332 77 V HA -0.344 3.849 4.120 0.123 0.000 0.248 77 V C 2.776 178.668 176.094 -0.337 0.000 1.055 77 V CA 1.905 63.869 62.300 -0.560 0.000 1.038 77 V CB -1.711 29.767 31.823 -0.574 0.000 0.651 77 V HN 0.496 nan 8.190 nan 0.000 0.450 78 A N -0.756 121.918 122.820 -0.243 0.000 1.902 78 A HA -0.277 4.117 4.320 0.123 0.000 0.217 78 A C 2.279 179.780 177.584 -0.138 0.000 1.181 78 A CA 2.364 54.307 52.037 -0.157 0.000 0.623 78 A CB -0.511 18.423 19.000 -0.110 0.000 0.818 78 A HN 0.524 nan 8.150 nan 0.000 0.443 79 M N -0.591 118.926 119.600 -0.138 0.000 2.086 79 M HA -0.131 4.423 4.480 0.123 0.000 0.261 79 M C 1.964 178.167 176.300 -0.161 0.000 1.067 79 M CA 1.885 57.121 55.300 -0.106 0.000 1.116 79 M CB -0.306 32.270 32.600 -0.041 0.000 1.348 79 M HN 0.439 nan 8.290 nan 0.000 0.407 80 I N -0.541 119.861 120.570 -0.280 0.000 2.202 80 I HA -0.281 3.962 4.170 0.123 0.000 0.242 80 I C 2.175 178.159 176.117 -0.222 0.000 1.091 80 I CA 1.583 62.713 61.300 -0.283 0.000 1.368 80 I CB -0.662 37.110 38.000 -0.380 0.000 1.058 80 I HN 0.321 nan 8.210 nan 0.000 0.410 81 T N -0.132 114.308 114.554 -0.190 0.000 2.746 81 T HA -0.172 4.252 4.350 0.123 0.000 0.267 81 T C 1.910 176.559 174.700 -0.085 0.000 1.039 81 T CA 2.030 64.045 62.100 -0.142 0.000 1.142 81 T CB -0.396 68.396 68.868 -0.127 0.000 0.866 81 T HN 0.360 nan 8.240 nan 0.000 0.444 82 T N 1.926 116.441 114.554 -0.065 0.000 2.746 82 T HA -0.027 4.396 4.350 0.123 0.000 0.267 82 T C 2.393 177.106 174.700 0.021 0.000 1.039 82 T CA 1.197 63.304 62.100 0.011 0.000 1.142 82 T CB -0.508 68.356 68.868 -0.007 0.000 0.866 82 T HN 0.440 nan 8.240 nan 0.000 0.444 83 A N 0.393 123.184 122.820 -0.049 0.000 1.930 83 A HA -0.085 4.308 4.320 0.123 0.000 0.217 83 A C 2.699 180.265 177.584 -0.030 0.000 1.175 83 A CA 1.300 53.304 52.037 -0.056 0.000 0.627 83 A CB -1.240 17.693 19.000 -0.110 0.000 0.815 83 A HN 0.619 nan 8.150 nan 0.000 0.443 84 C N -1.459 117.775 119.300 -0.110 0.000 2.432 84 C HA -0.116 4.418 4.460 0.123 0.000 0.277 84 C C 2.638 177.704 174.990 0.126 0.000 1.249 84 C CA 1.111 60.077 59.018 -0.088 0.000 1.725 84 C CB -1.499 25.970 27.740 -0.453 0.000 2.028 84 C HN 0.782 nan 8.230 nan 0.000 0.477 85 H N 0.979 120.026 119.070 -0.039 0.000 2.319 85 H HA -0.160 4.470 4.556 0.124 0.000 0.297 85 H C 2.029 177.415 175.328 0.097 0.000 1.097 85 H CA 2.032 58.079 56.048 -0.002 0.000 1.285 85 H CB -0.136 29.606 29.762 -0.034 0.000 1.368 85 H HN 0.596 nan 8.280 nan 0.000 0.495 86 E N -0.354 119.812 120.200 -0.057 0.000 2.152 86 E HA -0.127 4.297 4.350 0.123 0.000 0.192 86 E C 2.032 178.653 176.600 0.034 0.000 0.983 86 E CA 0.335 56.667 56.400 -0.114 0.000 0.818 86 E CB -0.182 29.488 29.700 -0.050 0.000 0.758 86 E HN 0.343 nan 8.360 nan 0.000 0.467 87 F N 0.654 120.591 119.950 -0.022 0.000 2.154 87 F HA -0.191 4.409 4.527 0.122 0.000 0.301 87 F C 1.425 177.085 175.800 -0.233 0.000 1.087 87 F CA 1.267 59.207 58.000 -0.100 0.000 1.274 87 F CB -0.096 38.864 39.000 -0.067 0.000 1.009 87 F HN -0.064 nan 8.300 nan 0.000 0.485 88 F N -0.082 119.765 119.950 -0.171 0.000 2.765 88 F HA 0.201 4.803 4.527 0.125 0.000 0.302 88 F C 0.816 176.479 175.800 -0.228 0.000 1.111 88 F CA -0.048 57.812 58.000 -0.233 0.000 1.359 88 F CB -0.384 38.552 39.000 -0.108 0.000 1.097 88 F HN -0.119 nan 8.300 nan 0.000 0.577 89 E N -1.912 118.221 120.200 -0.113 0.000 2.339 89 E HA 0.353 4.776 4.350 0.123 0.000 0.262 89 E C -0.857 175.613 176.600 -0.216 0.000 0.934 89 E CA -0.869 55.461 56.400 -0.118 0.000 0.802 89 E CB 1.409 31.039 29.700 -0.116 0.000 1.275 89 E HN 0.073 nan 8.360 nan 0.000 0.427 90 H N 0.000 119.021 119.070 -0.082 0.000 2.539 90 H HA 0.000 4.630 4.556 0.123 0.000 0.296 90 H CA 0.000 56.005 56.048 -0.071 0.000 1.023 90 H CB 0.000 29.729 29.762 -0.055 0.000 1.292 90 H HN 0.000 nan 8.280 nan 0.000 0.496