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 2e5l_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRRYEVNIVL NPNLDQSQLA LEKEIIQRAL ENYGARVEKV EELGLRRLAY DATA SEQUENCE PIAKDPQGYF LWYQVEMPED RVNDLARELR IRDNVRRVMV VKSQEPFLAN DATA SEQUENCE A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.322 55.300 0.037 0.000 0.988 1 M CB 0.000 32.632 32.600 0.053 0.000 1.302 2 R N -0.022 120.467 120.500 -0.018 0.000 2.892 2 R HA 0.728 5.068 4.340 -0.000 0.000 0.265 2 R C -0.941 175.112 176.300 -0.411 0.000 1.025 2 R CA -1.083 54.880 56.100 -0.229 0.000 0.982 2 R CB 2.013 32.115 30.300 -0.329 0.000 1.185 2 R HN 0.509 nan 8.270 nan 0.000 0.484 3 R N 0.776 120.976 120.500 -0.500 0.000 2.459 3 R HA 0.356 4.696 4.340 -0.000 0.000 0.281 3 R C -1.073 174.815 176.300 -0.687 0.000 1.050 3 R CA 0.019 55.887 56.100 -0.386 0.000 1.055 3 R CB 0.673 30.850 30.300 -0.205 0.000 1.045 3 R HN 0.471 nan 8.270 nan 0.000 0.495 4 Y N -0.310 119.958 120.300 -0.054 0.000 2.625 4 Y HA 0.253 4.803 4.550 -0.000 0.000 0.338 4 Y C -0.591 175.213 175.900 -0.160 0.000 1.123 4 Y CA -0.972 57.082 58.100 -0.076 0.000 1.046 4 Y CB 2.058 40.472 38.460 -0.076 0.000 1.299 4 Y HN 0.439 nan 8.280 nan 0.000 0.464 5 E N 1.224 121.443 120.200 0.033 0.000 2.165 5 E HA 0.544 4.894 4.350 -0.000 0.000 0.266 5 E C -1.492 175.019 176.600 -0.147 0.000 0.889 5 E CA -0.753 55.508 56.400 -0.231 0.000 0.756 5 E CB 2.309 32.005 29.700 -0.007 0.000 1.131 5 E HN 0.262 nan 8.360 nan 0.000 0.411 6 V N 3.967 123.733 119.914 -0.246 0.000 2.259 6 V HA 0.151 4.271 4.120 -0.000 0.000 0.267 6 V C -0.300 175.832 176.094 0.064 0.000 1.051 6 V CA -0.914 61.352 62.300 -0.057 0.000 0.830 6 V CB 0.364 32.171 31.823 -0.028 0.000 1.080 6 V HN 0.558 nan 8.190 nan 0.000 0.467 7 N N 5.337 124.099 118.700 0.104 0.000 2.402 7 N HA 0.421 5.161 4.740 -0.000 0.000 0.252 7 N C -0.557 175.034 175.510 0.136 0.000 1.118 7 N CA 0.118 53.282 53.050 0.189 0.000 0.945 7 N CB 0.876 39.496 38.487 0.223 0.000 1.147 7 N HN 0.557 nan 8.380 nan 0.000 0.495 8 I N 1.981 122.647 120.570 0.159 0.000 2.406 8 I HA 0.339 4.509 4.170 -0.000 0.000 0.290 8 I C -0.375 175.739 176.117 -0.004 0.000 0.999 8 I CA -0.942 60.411 61.300 0.088 0.000 1.124 8 I CB 1.851 39.938 38.000 0.146 0.000 1.289 8 I HN -0.085 nan 8.210 nan 0.000 0.441 9 V N 7.208 127.052 119.914 -0.116 0.000 2.540 9 V HA 0.546 4.666 4.120 -0.000 0.000 0.302 9 V C -0.344 175.650 176.094 -0.167 0.000 1.035 9 V CA -0.453 61.660 62.300 -0.312 0.000 0.873 9 V CB 1.990 33.531 31.823 -0.470 0.000 0.992 9 V HN 0.547 nan 8.190 nan 0.000 0.428 10 L N 2.205 123.351 121.223 -0.128 0.000 2.301 10 L HA 0.674 5.014 4.340 -0.000 0.000 0.249 10 L C 0.007 176.858 176.870 -0.033 0.000 1.069 10 L CA -0.979 53.827 54.840 -0.057 0.000 0.865 10 L CB 0.924 42.968 42.059 -0.025 0.000 1.467 10 L HN 0.412 nan 8.230 nan 0.000 0.419 11 N N 2.150 120.835 118.700 -0.024 0.000 2.294 11 N HA -0.015 4.725 4.740 -0.000 0.000 0.263 11 N C -1.660 173.863 175.510 0.021 0.000 1.281 11 N CA -0.338 52.706 53.050 -0.009 0.000 0.846 11 N CB 0.938 39.415 38.487 -0.017 0.000 1.061 11 N HN 0.626 nan 8.380 nan 0.000 0.478 12 P HA -0.053 nan 4.420 nan 0.000 0.224 12 P C 0.325 177.665 177.300 0.067 0.000 1.157 12 P CA 0.819 63.981 63.100 0.104 0.000 0.799 12 P CB 0.240 31.994 31.700 0.090 0.000 0.809 13 N N 0.068 118.786 118.700 0.029 0.000 2.509 13 N HA 0.108 4.848 4.740 -0.000 0.000 0.239 13 N C -0.188 175.317 175.510 -0.009 0.000 1.215 13 N CA -0.018 53.041 53.050 0.014 0.000 0.882 13 N CB -0.818 37.675 38.487 0.011 0.000 1.189 13 N HN 0.079 nan 8.380 nan 0.000 0.490 14 L N 0.921 122.125 121.223 -0.032 0.000 2.289 14 L HA 0.342 4.682 4.340 -0.000 0.000 0.285 14 L C -0.050 176.778 176.870 -0.070 0.000 1.049 14 L CA -1.068 53.733 54.840 -0.064 0.000 0.804 14 L CB 1.264 43.257 42.059 -0.110 0.000 1.195 14 L HN 0.346 nan 8.230 nan 0.000 0.428 15 D N 0.790 121.158 120.400 -0.052 0.000 2.225 15 D HA 0.177 4.817 4.640 -0.000 0.000 0.249 15 D C 0.803 177.071 176.300 -0.054 0.000 1.052 15 D CA -0.654 53.321 54.000 -0.042 0.000 0.909 15 D CB 1.256 42.042 40.800 -0.024 0.000 1.186 15 D HN 0.473 nan 8.370 nan 0.000 0.431 16 Q N 1.914 121.688 119.800 -0.043 0.000 2.114 16 Q HA -0.395 3.945 4.340 -0.000 0.000 0.218 16 Q C 1.676 177.650 176.000 -0.042 0.000 1.064 16 Q CA 3.228 59.007 55.803 -0.040 0.000 0.926 16 Q CB -0.907 27.820 28.738 -0.018 0.000 1.067 16 Q HN 0.620 nan 8.270 nan 0.000 0.439 17 S N -0.311 115.371 115.700 -0.030 0.000 2.400 17 S HA -0.191 4.279 4.470 -0.000 0.000 0.232 17 S C 1.791 176.371 174.600 -0.033 0.000 1.025 17 S CA 1.465 59.649 58.200 -0.026 0.000 0.993 17 S CB -0.257 62.932 63.200 -0.018 0.000 0.808 17 S HN 0.445 nan 8.310 nan 0.000 0.478 18 Q N 0.359 120.134 119.800 -0.042 0.000 2.096 18 Q HA 0.090 4.430 4.340 -0.000 0.000 0.197 18 Q C 2.328 178.289 176.000 -0.065 0.000 0.964 18 Q CA 0.609 56.384 55.803 -0.047 0.000 0.838 18 Q CB -0.344 28.367 28.738 -0.046 0.000 0.906 18 Q HN 0.482 nan 8.270 nan 0.000 0.444 19 L N 0.781 121.946 121.223 -0.097 0.000 1.955 19 L HA -0.154 4.186 4.340 -0.000 0.000 0.213 19 L C 2.214 179.029 176.870 -0.090 0.000 1.072 19 L CA 1.622 56.376 54.840 -0.143 0.000 0.755 19 L CB -0.444 41.474 42.059 -0.236 0.000 0.888 19 L HN 0.153 nan 8.230 nan 0.000 0.432 20 A N -0.705 122.076 122.820 -0.064 0.000 2.234 20 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 20 A C 2.001 179.575 177.584 -0.017 0.000 1.167 20 A CA 1.581 53.602 52.037 -0.027 0.000 0.698 20 A CB -0.712 18.279 19.000 -0.016 0.000 0.779 20 A HN 0.550 nan 8.150 nan 0.000 0.475 21 L N -0.799 120.408 121.223 -0.027 0.000 2.102 21 L HA 0.024 4.364 4.340 -0.000 0.000 0.202 21 L C 2.047 178.908 176.870 -0.016 0.000 1.076 21 L CA 1.891 56.719 54.840 -0.020 0.000 0.761 21 L CB -0.417 41.628 42.059 -0.024 0.000 0.921 21 L HN 0.279 nan 8.230 nan 0.000 0.444 22 E N 0.213 120.400 120.200 -0.023 0.000 2.152 22 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 22 E C 2.072 178.675 176.600 0.004 0.000 0.983 22 E CA 0.904 57.295 56.400 -0.015 0.000 0.818 22 E CB -0.080 29.605 29.700 -0.025 0.000 0.758 22 E HN 0.581 nan 8.360 nan 0.000 0.467 23 K N 0.783 121.193 120.400 0.017 0.000 2.026 23 K HA -0.180 4.140 4.320 -0.000 0.000 0.208 23 K C 2.177 178.801 176.600 0.039 0.000 1.048 23 K CA 1.242 57.566 56.287 0.061 0.000 0.929 23 K CB -0.125 32.422 32.500 0.079 0.000 0.713 23 K HN -0.005 nan 8.250 nan 0.000 0.439 24 E N 1.363 121.575 120.200 0.020 0.000 2.097 24 E HA -0.189 4.161 4.350 -0.000 0.000 0.196 24 E C 1.777 178.374 176.600 -0.004 0.000 1.000 24 E CA 1.265 57.671 56.400 0.010 0.000 0.804 24 E CB -0.083 29.619 29.700 0.003 0.000 0.740 24 E HN 0.246 nan 8.360 nan 0.000 0.454 25 I N 0.125 120.690 120.570 -0.009 0.000 2.094 25 I HA -0.271 3.899 4.170 -0.000 0.000 0.234 25 I C 2.360 178.459 176.117 -0.030 0.000 1.063 25 I CA 1.122 62.412 61.300 -0.017 0.000 1.328 25 I CB -0.485 37.505 38.000 -0.016 0.000 1.058 25 I HN 0.154 nan 8.210 nan 0.000 0.400 26 I N 0.513 121.059 120.570 -0.040 0.000 2.121 26 I HA -0.412 3.758 4.170 -0.000 0.000 0.243 26 I C 2.864 178.907 176.117 -0.123 0.000 1.047 26 I CA 1.593 62.834 61.300 -0.098 0.000 1.308 26 I CB -0.613 37.320 38.000 -0.111 0.000 1.015 26 I HN 0.431 nan 8.210 nan 0.000 0.410 27 Q N 0.123 119.878 119.800 -0.075 0.000 2.014 27 Q HA -0.275 4.065 4.340 -0.000 0.000 0.207 27 Q C 2.306 178.281 176.000 -0.042 0.000 0.993 27 Q CA 1.843 57.616 55.803 -0.051 0.000 0.850 27 Q CB -0.568 28.174 28.738 0.007 0.000 0.916 27 Q HN 0.505 nan 8.270 nan 0.000 0.417 28 R N 0.036 120.517 120.500 -0.031 0.000 2.152 28 R HA -0.048 4.292 4.340 -0.000 0.000 0.232 28 R C 1.912 178.188 176.300 -0.040 0.000 1.117 28 R CA 1.019 57.100 56.100 -0.032 0.000 0.981 28 R CB -0.066 30.217 30.300 -0.028 0.000 0.870 28 R HN 0.225 nan 8.270 nan 0.000 0.451 29 A N 0.191 122.994 122.820 -0.029 0.000 2.119 29 A HA 0.033 4.353 4.320 -0.000 0.000 0.216 29 A C 1.867 179.491 177.584 0.066 0.000 1.152 29 A CA 0.500 52.545 52.037 0.013 0.000 0.708 29 A CB -0.080 18.942 19.000 0.038 0.000 0.805 29 A HN 0.275 nan 8.150 nan 0.000 0.460 30 L N -1.304 119.918 121.223 -0.003 0.000 2.084 30 L HA -0.029 4.311 4.340 -0.000 0.000 0.202 30 L C 2.394 179.273 176.870 0.016 0.000 1.074 30 L CA 0.963 55.804 54.840 0.003 0.000 0.757 30 L CB -0.627 41.388 42.059 -0.074 0.000 0.918 30 L HN 0.351 nan 8.230 nan 0.000 0.444 31 E N 0.397 120.588 120.200 -0.015 0.000 2.267 31 E HA -0.244 4.106 4.350 -0.000 0.000 0.197 31 E C 1.669 178.239 176.600 -0.050 0.000 0.998 31 E CA 1.058 57.446 56.400 -0.020 0.000 0.830 31 E CB -0.137 29.549 29.700 -0.023 0.000 0.751 31 E HN 0.427 nan 8.360 nan 0.000 0.491 32 N N -0.736 117.908 118.700 -0.093 0.000 2.309 32 N HA -0.132 4.608 4.740 -0.000 0.000 0.182 32 N C 0.514 175.820 175.510 -0.339 0.000 1.018 32 N CA 0.768 53.675 53.050 -0.239 0.000 0.876 32 N CB 0.168 38.453 38.487 -0.336 0.000 0.972 32 N HN 0.118 nan 8.380 nan 0.000 0.434 33 Y N -0.780 119.493 120.300 -0.045 0.000 2.720 33 Y HA 0.324 4.874 4.550 -0.000 0.000 0.277 33 Y C 0.960 176.839 175.900 -0.035 0.000 1.144 33 Y CA -0.350 57.724 58.100 -0.044 0.000 1.221 33 Y CB 0.838 39.261 38.460 -0.061 0.000 1.163 33 Y HN -0.019 nan 8.280 nan 0.000 0.537 34 G N 1.467 110.309 108.800 0.070 0.000 2.350 34 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.298 34 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.298 34 G C -0.090 174.842 174.900 0.053 0.000 1.037 34 G CA 0.311 45.439 45.100 0.048 0.000 1.074 34 G HN 0.608 nan 8.290 nan 0.000 0.511 35 A N 1.274 124.120 122.820 0.043 0.000 2.399 35 A HA 0.734 5.054 4.320 -0.000 0.000 0.327 35 A C 0.695 178.295 177.584 0.027 0.000 1.367 35 A CA -0.645 51.413 52.037 0.035 0.000 0.842 35 A CB 0.535 19.544 19.000 0.014 0.000 1.142 35 A HN 0.570 nan 8.150 nan 0.000 0.495 36 R N 1.263 121.783 120.500 0.034 0.000 2.449 36 R HA 0.325 4.665 4.340 -0.000 0.000 0.296 36 R C -0.457 175.867 176.300 0.040 0.000 1.047 36 R CA -0.195 55.925 56.100 0.034 0.000 1.018 36 R CB 0.645 30.965 30.300 0.033 0.000 0.962 36 R HN 0.415 nan 8.270 nan 0.000 0.428 37 V N 3.086 123.030 119.914 0.050 0.000 2.546 37 V HA 0.038 4.158 4.120 -0.000 0.000 0.284 37 V C 1.167 177.301 176.094 0.066 0.000 1.050 37 V CA -0.127 62.215 62.300 0.070 0.000 0.981 37 V CB 1.444 33.338 31.823 0.119 0.000 0.990 37 V HN 0.864 nan 8.190 nan 0.000 0.474 38 E N 2.713 122.949 120.200 0.061 0.000 2.251 38 E HA 0.107 4.457 4.350 -0.000 0.000 0.194 38 E C 0.378 177.032 176.600 0.091 0.000 0.964 38 E CA 0.487 56.927 56.400 0.066 0.000 0.868 38 E CB 0.621 30.357 29.700 0.059 0.000 0.828 38 E HN 0.826 nan 8.360 nan 0.000 0.481 39 K N -1.493 118.975 120.400 0.113 0.000 2.672 39 K HA 0.487 4.807 4.320 -0.000 0.000 0.295 39 K C -1.537 175.176 176.600 0.187 0.000 1.042 39 K CA -0.868 55.513 56.287 0.156 0.000 0.869 39 K CB 2.063 34.677 32.500 0.191 0.000 1.541 39 K HN -0.098 nan 8.250 nan 0.000 0.396 40 V N 0.469 120.503 119.914 0.199 0.000 2.789 40 V HA 0.373 4.493 4.120 -0.000 0.000 0.300 40 V C -1.839 174.350 176.094 0.159 0.000 1.184 40 V CA -0.264 62.131 62.300 0.157 0.000 0.930 40 V CB 1.990 33.764 31.823 -0.082 0.000 1.041 40 V HN 0.852 nan 8.190 nan 0.000 0.430 41 E N 4.481 124.828 120.200 0.246 0.000 2.151 41 E HA 0.390 4.740 4.350 -0.000 0.000 0.275 41 E C -0.896 175.722 176.600 0.029 0.000 0.936 41 E CA -0.422 56.010 56.400 0.053 0.000 0.777 41 E CB 2.208 31.827 29.700 -0.135 0.000 1.108 41 E HN 0.720 nan 8.360 nan 0.000 0.401 42 E N 4.936 125.139 120.200 0.004 0.000 2.063 42 E HA 0.081 4.431 4.350 -0.000 0.000 0.265 42 E C 0.446 177.030 176.600 -0.027 0.000 0.919 42 E CA -0.359 56.054 56.400 0.021 0.000 0.756 42 E CB 0.467 30.207 29.700 0.066 0.000 1.120 42 E HN 0.404 nan 8.360 nan 0.000 0.414 43 L N 3.227 124.418 121.223 -0.054 0.000 2.127 43 L HA 0.186 4.526 4.340 -0.000 0.000 0.203 43 L C 1.485 178.246 176.870 -0.180 0.000 1.080 43 L CA 1.958 56.731 54.840 -0.112 0.000 0.768 43 L CB -1.696 40.284 42.059 -0.132 0.000 0.924 43 L HN 0.877 nan 8.230 nan 0.000 0.444 44 G N -0.255 108.359 108.800 -0.311 0.000 2.662 44 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.236 44 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.236 44 G C -0.231 174.311 174.900 -0.596 0.000 1.212 44 G CA -0.286 44.342 45.100 -0.786 0.000 0.968 44 G HN 0.098 nan 8.290 nan 0.000 0.576 45 L N 1.511 122.525 121.223 -0.349 0.000 2.276 45 L HA 0.683 5.023 4.340 -0.000 0.000 0.286 45 L C 0.710 177.555 176.870 -0.042 0.000 1.061 45 L CA -0.357 54.431 54.840 -0.088 0.000 0.807 45 L CB 1.213 43.272 42.059 -0.001 0.000 1.177 45 L HN 0.548 nan 8.230 nan 0.000 0.429 46 R N 2.729 123.247 120.500 0.031 0.000 2.604 46 R HA 0.378 4.718 4.340 -0.000 0.000 0.281 46 R C -0.805 175.501 176.300 0.010 0.000 1.020 46 R CA -1.049 55.011 56.100 -0.067 0.000 0.899 46 R CB 2.627 32.755 30.300 -0.286 0.000 1.205 46 R HN 0.497 nan 8.270 nan 0.000 0.450 47 R N 2.749 123.238 120.500 -0.018 0.000 2.421 47 R HA 0.127 4.467 4.340 -0.000 0.000 0.305 47 R C -0.071 176.229 176.300 -0.000 0.000 1.039 47 R CA 0.050 56.152 56.100 0.003 0.000 1.003 47 R CB 0.322 30.619 30.300 -0.006 0.000 0.959 47 R HN 0.436 nan 8.270 nan 0.000 0.427 48 L N 3.289 124.522 121.223 0.015 0.000 2.452 48 L HA 0.072 4.412 4.340 -0.000 0.000 0.267 48 L C 1.501 178.366 176.870 -0.007 0.000 1.188 48 L CA -0.003 54.823 54.840 -0.023 0.000 0.821 48 L CB 0.896 42.894 42.059 -0.101 0.000 1.102 48 L HN 0.816 nan 8.230 nan 0.000 0.470 49 A N 2.386 125.220 122.820 0.023 0.000 1.929 49 A HA -0.036 4.284 4.320 -0.000 0.000 0.216 49 A C 0.358 178.068 177.584 0.210 0.000 1.176 49 A CA 1.069 53.184 52.037 0.129 0.000 0.628 49 A CB -0.208 18.918 19.000 0.210 0.000 0.816 49 A HN 0.686 nan 8.150 nan 0.000 0.444 50 Y N -2.570 117.754 120.300 0.040 0.000 2.570 50 Y HA 0.717 5.267 4.550 -0.000 0.000 0.345 50 Y C -3.169 172.756 175.900 0.041 0.000 1.014 50 Y CA -4.135 53.986 58.100 0.035 0.000 1.063 50 Y CB 0.700 39.179 38.460 0.031 0.000 1.272 50 Y HN -0.135 nan 8.280 nan 0.000 0.477 51 P HA 0.309 nan 4.420 nan 0.000 0.287 51 P C -0.702 176.628 177.300 0.050 0.000 1.307 51 P CA 0.269 63.397 63.100 0.048 0.000 0.777 51 P CB 1.069 32.811 31.700 0.070 0.000 0.883 52 I N 2.773 123.312 120.570 -0.051 0.000 2.304 52 I HA 0.321 4.491 4.170 -0.000 0.000 0.291 52 I C 0.768 176.886 176.117 0.001 0.000 1.018 52 I CA -0.563 60.722 61.300 -0.025 0.000 1.260 52 I CB 0.757 38.692 38.000 -0.108 0.000 1.390 52 I HN 0.497 nan 8.210 nan 0.000 0.475 53 A N 5.232 128.070 122.820 0.030 0.000 2.734 53 A HA -0.249 4.071 4.320 -0.000 0.000 0.296 53 A C 1.061 178.657 177.584 0.019 0.000 1.474 53 A CA 0.913 52.963 52.037 0.022 0.000 0.735 53 A CB -1.731 17.273 19.000 0.008 0.000 1.062 53 A HN 0.923 nan 8.150 nan 0.000 0.463 54 K N -2.054 118.364 120.400 0.030 0.000 3.495 54 K HA -0.251 4.069 4.320 -0.000 0.000 0.315 54 K C -0.215 176.397 176.600 0.021 0.000 1.301 54 K CA 2.109 58.413 56.287 0.027 0.000 0.985 54 K CB -1.465 31.048 32.500 0.022 0.000 1.244 54 K HN 1.074 nan 8.250 nan 0.000 0.433 55 D N -0.599 119.808 120.400 0.013 0.000 2.425 55 D HA 0.222 4.862 4.640 -0.000 0.000 0.240 55 D C -1.761 174.541 176.300 0.004 0.000 1.080 55 D CA -2.342 51.664 54.000 0.010 0.000 0.836 55 D CB 1.193 41.998 40.800 0.008 0.000 1.125 55 D HN -0.171 nan 8.370 nan 0.000 0.525 56 P HA -0.149 nan 4.420 nan 0.000 0.240 56 P C -0.475 176.835 177.300 0.017 0.000 1.186 56 P CA 0.858 63.966 63.100 0.013 0.000 0.755 56 P CB 0.284 31.997 31.700 0.021 0.000 0.870 57 Q N -1.604 118.210 119.800 0.024 0.000 2.615 57 Q HA 0.723 5.063 4.340 -0.000 0.000 0.298 57 Q C -0.559 175.473 176.000 0.054 0.000 1.023 57 Q CA -0.961 54.873 55.803 0.052 0.000 0.768 57 Q CB 2.476 31.248 28.738 0.058 0.000 1.500 57 Q HN -0.005 nan 8.270 nan 0.000 0.441 58 G N -0.049 108.815 108.800 0.107 0.000 2.702 58 G HA2 0.395 4.355 3.960 -0.000 0.000 0.296 58 G HA3 0.395 4.355 3.960 -0.000 0.000 0.296 58 G C -2.402 172.530 174.900 0.054 0.000 1.463 58 G CA -0.454 44.659 45.100 0.021 0.000 0.890 58 G HN 0.374 nan 8.290 nan 0.000 0.534 59 Y N 0.581 120.803 120.300 -0.131 0.000 2.316 59 Y HA 0.654 5.204 4.550 -0.000 0.000 0.331 59 Y C -0.535 175.234 175.900 -0.218 0.000 1.083 59 Y CA -0.210 57.863 58.100 -0.045 0.000 1.206 59 Y CB 0.951 39.394 38.460 -0.028 0.000 1.195 59 Y HN 0.334 nan 8.280 nan 0.000 0.497 60 F N 5.795 125.652 119.950 -0.156 0.000 2.444 60 F HA 0.531 5.058 4.527 -0.000 0.000 0.342 60 F C -0.737 175.084 175.800 0.034 0.000 1.121 60 F CA -0.643 57.340 58.000 -0.028 0.000 0.997 60 F CB 1.004 39.958 39.000 -0.077 0.000 1.130 60 F HN 0.186 nan 8.300 nan 0.000 0.454 61 L N 2.054 123.415 121.223 0.230 0.000 2.333 61 L HA 0.552 4.892 4.340 -0.000 0.000 0.269 61 L C -1.494 175.523 176.870 0.245 0.000 1.010 61 L CA -0.901 54.046 54.840 0.178 0.000 0.818 61 L CB 2.433 44.636 42.059 0.240 0.000 1.306 61 L HN 0.670 nan 8.230 nan 0.000 0.430 62 W N 1.932 123.115 121.300 -0.194 0.000 3.259 62 W HA 0.505 5.165 4.660 -0.000 0.000 0.331 62 W C -1.928 174.443 176.519 -0.246 0.000 1.144 62 W CA -0.620 56.672 57.345 -0.089 0.000 1.227 62 W CB 1.299 30.728 29.460 -0.051 0.000 1.371 62 W HN 0.187 nan 8.180 nan 0.000 0.491 63 Y N 4.393 124.394 120.300 -0.499 0.000 2.400 63 Y HA 0.178 4.728 4.550 -0.000 0.000 0.335 63 Y C 0.129 175.661 175.900 -0.613 0.000 1.066 63 Y CA -0.912 56.946 58.100 -0.403 0.000 1.285 63 Y CB 1.662 40.019 38.460 -0.172 0.000 1.103 63 Y HN 0.377 nan 8.280 nan 0.000 0.490 64 Q N 4.249 123.684 119.800 -0.610 0.000 2.381 64 Q HA 0.383 4.723 4.340 -0.000 0.000 0.243 64 Q C -0.425 175.507 176.000 -0.114 0.000 1.154 64 Q CA -0.381 55.159 55.803 -0.438 0.000 0.899 64 Q CB 0.354 28.884 28.738 -0.347 0.000 1.396 64 Q HN 0.621 nan 8.270 nan 0.000 0.485 65 V N 0.781 120.670 119.914 -0.042 0.000 3.211 65 V HA 0.542 4.662 4.120 -0.000 0.000 0.319 65 V C -0.378 175.763 176.094 0.078 0.000 1.096 65 V CA -0.738 61.581 62.300 0.032 0.000 1.029 65 V CB 1.876 33.717 31.823 0.029 0.000 1.137 65 V HN 0.778 nan 8.190 nan 0.000 0.453 66 E N 2.281 122.528 120.200 0.078 0.000 3.108 66 E HA 0.434 4.784 4.350 -0.000 0.000 0.228 66 E C -0.609 176.051 176.600 0.099 0.000 1.176 66 E CA -0.472 55.974 56.400 0.077 0.000 0.881 66 E CB 0.912 30.633 29.700 0.035 0.000 1.354 66 E HN 0.889 nan 8.360 nan 0.000 0.400 67 M N -0.266 119.438 119.600 0.173 0.000 2.849 67 M HA 0.725 5.205 4.480 -0.000 0.000 0.299 67 M C -2.564 173.828 176.300 0.152 0.000 1.223 67 M CA -2.464 52.914 55.300 0.131 0.000 0.856 67 M CB 0.970 33.614 32.600 0.073 0.000 1.680 67 M HN -0.126 nan 8.290 nan 0.000 0.506 68 P HA 0.053 nan 4.420 nan 0.000 0.265 68 P C -0.471 176.884 177.300 0.092 0.000 1.193 68 P CA 0.244 63.392 63.100 0.081 0.000 0.765 68 P CB 0.524 32.260 31.700 0.059 0.000 0.823 69 E N 2.437 122.694 120.200 0.096 0.000 2.012 69 E HA -0.237 4.113 4.350 -0.000 0.000 0.197 69 E C 1.397 178.024 176.600 0.046 0.000 1.007 69 E CA 1.542 58.003 56.400 0.102 0.000 0.816 69 E CB -0.435 29.309 29.700 0.073 0.000 0.762 69 E HN 0.644 nan 8.360 nan 0.000 0.451 70 D N 0.625 121.043 120.400 0.029 0.000 2.411 70 D HA -0.201 4.439 4.640 -0.000 0.000 0.226 70 D C 1.032 177.325 176.300 -0.011 0.000 0.988 70 D CA 0.819 54.825 54.000 0.010 0.000 0.938 70 D CB -0.057 40.753 40.800 0.016 0.000 0.883 70 D HN 0.079 nan 8.370 nan 0.000 0.525 71 R N -0.091 120.393 120.500 -0.027 0.000 2.662 71 R HA 0.216 4.556 4.340 -0.000 0.000 0.396 71 R C 1.335 177.522 176.300 -0.188 0.000 1.096 71 R CA -0.173 55.884 56.100 -0.072 0.000 1.081 71 R CB 1.069 31.377 30.300 0.014 0.000 1.382 71 R HN 0.009 nan 8.270 nan 0.000 0.580 72 V N 0.518 120.319 119.914 -0.188 0.000 2.302 72 V HA -0.211 3.909 4.120 -0.000 0.000 0.243 72 V C 1.829 177.752 176.094 -0.284 0.000 1.036 72 V CA 1.434 63.554 62.300 -0.301 0.000 1.020 72 V CB -0.276 31.331 31.823 -0.359 0.000 0.657 72 V HN 0.395 nan 8.190 nan 0.000 0.453 73 N N 0.452 119.033 118.700 -0.199 0.000 2.205 73 N HA -0.187 4.553 4.740 -0.000 0.000 0.186 73 N C 1.552 176.939 175.510 -0.205 0.000 1.015 73 N CA 1.660 54.610 53.050 -0.167 0.000 0.862 73 N CB -0.329 38.094 38.487 -0.106 0.000 0.986 73 N HN 0.530 nan 8.380 nan 0.000 0.429 74 D N 1.339 121.589 120.400 -0.250 0.000 2.117 74 D HA -0.107 4.533 4.640 -0.000 0.000 0.198 74 D C 2.059 178.035 176.300 -0.540 0.000 0.982 74 D CA 0.198 54.006 54.000 -0.319 0.000 0.828 74 D CB -0.162 40.463 40.800 -0.291 0.000 0.967 74 D HN 0.112 nan 8.370 nan 0.000 0.464 75 L N 1.232 122.031 121.223 -0.706 0.000 2.081 75 L HA -0.204 4.136 4.340 -0.000 0.000 0.212 75 L C 2.113 178.750 176.870 -0.388 0.000 1.080 75 L CA 1.749 56.138 54.840 -0.751 0.000 0.754 75 L CB -0.821 40.925 42.059 -0.523 0.000 0.893 75 L HN -0.103 nan 8.230 nan 0.000 0.433 76 A N -0.397 122.253 122.820 -0.283 0.000 1.898 76 A HA -0.153 4.167 4.320 -0.000 0.000 0.214 76 A C 2.256 179.761 177.584 -0.132 0.000 1.183 76 A CA 0.802 52.733 52.037 -0.176 0.000 0.622 76 A CB -0.453 18.461 19.000 -0.143 0.000 0.824 76 A HN 0.394 nan 8.150 nan 0.000 0.444 77 R N -0.532 119.885 120.500 -0.139 0.000 2.134 77 R HA -0.254 4.086 4.340 -0.000 0.000 0.248 77 R C 2.198 178.467 176.300 -0.052 0.000 1.143 77 R CA 2.025 58.075 56.100 -0.084 0.000 0.957 77 R CB -0.312 29.942 30.300 -0.077 0.000 0.867 77 R HN 0.641 nan 8.270 nan 0.000 0.441 78 E N 0.786 120.956 120.200 -0.050 0.000 2.072 78 E HA -0.087 4.263 4.350 -0.000 0.000 0.191 78 E C 1.991 178.586 176.600 -0.008 0.000 0.985 78 E CA 0.866 57.275 56.400 0.015 0.000 0.801 78 E CB -0.185 29.593 29.700 0.129 0.000 0.750 78 E HN 0.248 nan 8.360 nan 0.000 0.452 79 L N 0.146 121.344 121.223 -0.042 0.000 2.042 79 L HA -0.105 4.235 4.340 -0.000 0.000 0.210 79 L C 1.388 178.238 176.870 -0.035 0.000 1.076 79 L CA 1.125 55.937 54.840 -0.046 0.000 0.749 79 L CB -0.180 41.835 42.059 -0.074 0.000 0.893 79 L HN 0.006 nan 8.230 nan 0.000 0.432 80 R N 0.119 120.597 120.500 -0.037 0.000 4.792 80 R HA 0.156 4.496 4.340 -0.000 0.000 0.205 80 R C 0.641 176.930 176.300 -0.019 0.000 1.875 80 R CA 0.004 56.088 56.100 -0.027 0.000 1.588 80 R CB 0.074 30.357 30.300 -0.030 0.000 1.401 80 R HN 0.429 nan 8.270 nan 0.000 0.834 81 I N -0.726 119.835 120.570 -0.015 0.000 4.398 81 I HA 0.066 4.236 4.170 -0.000 0.000 0.310 81 I C 0.526 176.637 176.117 -0.010 0.000 1.232 81 I CA -0.277 61.017 61.300 -0.010 0.000 1.312 81 I CB 0.413 38.410 38.000 -0.004 0.000 1.347 81 I HN 0.104 nan 8.210 nan 0.000 0.454 82 R N 2.239 122.732 120.500 -0.012 0.000 2.370 82 R HA 0.022 4.362 4.340 -0.000 0.000 0.309 82 R C -0.039 176.253 176.300 -0.013 0.000 1.059 82 R CA 0.263 56.356 56.100 -0.012 0.000 0.981 82 R CB 0.180 30.471 30.300 -0.014 0.000 0.972 82 R HN 0.199 nan 8.270 nan 0.000 0.437 83 D N 1.208 121.601 120.400 -0.011 0.000 2.411 83 D HA -0.116 4.524 4.640 -0.000 0.000 0.226 83 D C 0.937 177.230 176.300 -0.013 0.000 0.988 83 D CA 0.908 54.902 54.000 -0.010 0.000 0.938 83 D CB 0.287 41.082 40.800 -0.008 0.000 0.883 83 D HN 0.407 nan 8.370 nan 0.000 0.525 84 N N -0.511 118.179 118.700 -0.016 0.000 2.482 84 N HA 0.007 4.747 4.740 -0.000 0.000 0.179 84 N C -0.038 175.458 175.510 -0.025 0.000 1.039 84 N CA 0.165 53.203 53.050 -0.020 0.000 0.884 84 N CB 0.686 39.159 38.487 -0.024 0.000 1.113 84 N HN 0.005 nan 8.380 nan 0.000 0.440 85 V N 4.800 124.700 119.914 -0.023 0.000 2.390 85 V HA 0.053 4.173 4.120 -0.000 0.000 0.260 85 V C 1.524 177.601 176.094 -0.028 0.000 1.043 85 V CA 0.148 62.432 62.300 -0.026 0.000 1.047 85 V CB 0.127 31.938 31.823 -0.020 0.000 1.066 85 V HN 0.283 nan 8.190 nan 0.000 0.481 86 R N 3.731 124.207 120.500 -0.039 0.000 2.173 86 R HA 0.259 4.599 4.340 -0.000 0.000 0.208 86 R C 0.581 176.863 176.300 -0.031 0.000 1.035 86 R CA 0.099 56.178 56.100 -0.033 0.000 1.004 86 R CB 0.390 30.668 30.300 -0.038 0.000 0.917 86 R HN 0.389 nan 8.270 nan 0.000 0.462 87 R N 1.235 121.707 120.500 -0.047 0.000 2.628 87 R HA 0.492 4.832 4.340 -0.000 0.000 0.288 87 R C -1.508 174.783 176.300 -0.015 0.000 0.980 87 R CA -0.736 55.347 56.100 -0.027 0.000 0.891 87 R CB 2.861 33.139 30.300 -0.036 0.000 1.188 87 R HN -0.107 nan 8.270 nan 0.000 0.450 88 V N 3.762 123.677 119.914 0.002 0.000 2.686 88 V HA 0.556 4.676 4.120 -0.000 0.000 0.306 88 V C -0.454 175.649 176.094 0.015 0.000 1.065 88 V CA -0.700 61.602 62.300 0.003 0.000 0.894 88 V CB 2.222 34.033 31.823 -0.021 0.000 1.004 88 V HN 0.731 nan 8.190 nan 0.000 0.424 89 M N 5.255 124.873 119.600 0.029 0.000 2.221 89 M HA 0.562 5.042 4.480 -0.000 0.000 0.259 89 M C -2.073 174.244 176.300 0.028 0.000 1.001 89 M CA -0.266 55.056 55.300 0.036 0.000 1.009 89 M CB 1.767 34.411 32.600 0.075 0.000 1.939 89 M HN 0.453 nan 8.290 nan 0.000 0.477 90 V N 5.162 125.070 119.914 -0.010 0.000 2.427 90 V HA 0.673 4.793 4.120 -0.000 0.000 0.286 90 V C -0.451 175.671 176.094 0.047 0.000 1.034 90 V CA -0.552 61.734 62.300 -0.023 0.000 0.893 90 V CB 1.804 33.537 31.823 -0.150 0.000 0.982 90 V HN 0.643 nan 8.190 nan 0.000 0.452 91 V N 4.173 124.160 119.914 0.122 0.000 2.823 91 V HA 0.448 4.568 4.120 -0.000 0.000 0.312 91 V C -0.037 176.213 176.094 0.260 0.000 1.072 91 V CA -1.310 61.089 62.300 0.166 0.000 0.937 91 V CB 2.136 34.040 31.823 0.135 0.000 1.013 91 V HN 0.776 nan 8.190 nan 0.000 0.430 92 K N 1.281 121.795 120.400 0.190 0.000 2.326 92 K HA 0.301 4.621 4.320 -0.000 0.000 0.275 92 K C 0.094 176.695 176.600 0.001 0.000 1.018 92 K CA -0.077 56.233 56.287 0.038 0.000 0.962 92 K CB 0.670 33.168 32.500 -0.003 0.000 0.953 92 K HN 0.653 nan 8.250 nan 0.000 0.475 93 S N 3.358 119.008 115.700 -0.083 0.000 2.414 93 S HA 0.025 4.495 4.470 -0.000 0.000 0.290 93 S C -0.307 174.296 174.600 0.004 0.000 1.160 93 S CA -0.304 57.892 58.200 -0.007 0.000 1.069 93 S CB 0.134 63.322 63.200 -0.020 0.000 1.012 93 S HN 0.355 nan 8.310 nan 0.000 0.510 94 Q N 2.404 122.230 119.800 0.044 0.000 2.274 94 Q HA 0.176 4.516 4.340 -0.000 0.000 0.256 94 Q C -0.295 175.744 176.000 0.066 0.000 0.927 94 Q CA -0.440 55.390 55.803 0.045 0.000 0.939 94 Q CB 1.145 29.912 28.738 0.048 0.000 1.201 94 Q HN 0.580 nan 8.270 nan 0.000 0.426 95 E N 5.009 125.244 120.200 0.060 0.000 2.752 95 E HA -0.058 4.292 4.350 -0.000 0.000 0.241 95 E C -1.928 174.735 176.600 0.106 0.000 1.016 95 E CA -0.733 55.710 56.400 0.072 0.000 0.952 95 E CB -0.107 29.635 29.700 0.070 0.000 0.921 95 E HN 0.304 nan 8.360 nan 0.000 0.515 96 P HA -0.149 nan 4.420 nan 0.000 0.258 96 P C -0.849 176.528 177.300 0.129 0.000 1.172 96 P CA 0.521 63.682 63.100 0.101 0.000 0.762 96 P CB 0.203 31.936 31.700 0.055 0.000 0.764 97 F N 4.972 124.928 119.950 0.011 0.000 2.334 97 F HA 0.270 4.797 4.527 -0.000 0.000 0.365 97 F C 0.389 176.191 175.800 0.003 0.000 1.124 97 F CA -0.837 57.167 58.000 0.007 0.000 1.166 97 F CB 0.127 39.133 39.000 0.009 0.000 1.355 97 F HN 0.179 nan 8.300 nan 0.000 0.532 98 L N 4.619 125.597 121.223 -0.408 0.000 2.476 98 L HA 0.545 4.885 4.340 -0.000 0.000 0.264 98 L C 0.247 176.853 176.870 -0.441 0.000 1.224 98 L CA -0.272 54.374 54.840 -0.324 0.000 0.821 98 L CB 0.559 42.473 42.059 -0.243 0.000 1.101 98 L HN 0.695 nan 8.230 nan 0.000 0.488 99 A N 1.093 123.784 122.820 -0.214 0.000 2.612 99 A HA 0.316 4.636 4.320 -0.000 0.000 0.293 99 A C -0.176 177.359 177.584 -0.082 0.000 1.075 99 A CA -0.426 51.525 52.037 -0.143 0.000 0.680 99 A CB 1.135 20.111 19.000 -0.039 0.000 1.279 99 A HN 0.876 nan 8.150 nan 0.000 0.411 100 N N -0.936 117.731 118.700 -0.056 0.000 2.696 100 N HA -0.045 4.695 4.740 -0.000 0.000 0.256 100 N C -0.150 175.330 175.510 -0.049 0.000 1.031 100 N CA 0.624 53.651 53.050 -0.038 0.000 0.730 100 N CB -0.701 37.771 38.487 -0.024 0.000 0.894 100 N HN 2.044 nan 8.380 nan 0.000 0.544 101 A N 0.000 122.783 122.820 -0.061 0.000 2.254 101 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 101 A CA 0.000 52.000 52.037 -0.061 0.000 0.836 101 A CB 0.000 18.954 19.000 -0.076 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486