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 2g79_1_A DATA FIRST_RESID 1 DATA SEQUENCE PNFSGNWKII RSENFEELLK VLGVNVMLRK IAVAAASKPA VEIKQEGDTF DATA SEQUENCE YIKTSTTVRT TEINFKVGEE FEEQTVDGRP CKSLVKWESE NKMVCEQKLL DATA SEQUENCE KGEGPKTSWT RELTNDGELI LTMTADDVVC TKVFVRE 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.373 177.300 0.121 0.000 1.155 1 P CA 0.000 63.119 63.100 0.032 0.000 0.800 1 P CB 0.000 31.724 31.700 0.039 0.000 0.726 2 N N 0.241 119.009 118.700 0.114 0.000 2.540 2 N HA 0.313 5.095 4.740 0.070 0.000 0.275 2 N C -0.324 175.348 175.510 0.270 0.000 1.053 2 N CA -0.580 52.592 53.050 0.203 0.000 0.876 2 N CB 0.438 38.993 38.487 0.114 0.000 1.284 2 N HN 0.279 nan 8.380 nan 0.000 0.518 3 F N 0.503 120.631 119.950 0.297 0.000 2.604 3 F HA 0.136 4.710 4.527 0.079 0.000 0.298 3 F C 1.320 177.395 175.800 0.458 0.000 1.131 3 F CA 0.278 58.518 58.000 0.400 0.000 1.457 3 F CB -0.036 39.226 39.000 0.437 0.000 1.095 3 F HN 0.261 nan 8.300 nan 0.000 0.574 4 S N 0.267 116.221 115.700 0.424 0.000 2.552 4 S HA 0.440 4.952 4.470 0.070 0.000 0.289 4 S C 0.616 175.363 174.600 0.244 0.000 1.304 4 S CA 0.509 58.879 58.200 0.283 0.000 1.063 4 S CB 0.198 63.475 63.200 0.128 0.000 0.848 4 S HN 0.576 nan 8.310 nan 0.000 0.499 5 G N 3.038 111.955 108.800 0.196 0.000 2.356 5 G HA2 0.095 4.097 3.960 0.070 0.000 0.300 5 G HA3 0.095 4.097 3.960 0.070 0.000 0.300 5 G C -1.984 172.879 174.900 -0.062 0.000 1.331 5 G CA -1.058 44.006 45.100 -0.059 0.000 0.905 5 G HN 0.537 nan 8.290 nan 0.000 0.587 6 N N -0.256 118.308 118.700 -0.226 0.000 2.421 6 N HA 0.590 5.372 4.740 0.070 0.000 0.285 6 N C -1.313 174.021 175.510 -0.292 0.000 1.027 6 N CA 0.055 53.033 53.050 -0.119 0.000 0.918 6 N CB 1.368 39.818 38.487 -0.060 0.000 1.152 6 N HN 0.476 nan 8.380 nan 0.000 0.485 7 W N 1.034 122.345 121.300 0.020 0.000 2.702 7 W HA 0.417 5.119 4.660 0.070 0.000 0.331 7 W C 0.430 177.057 176.519 0.181 0.000 1.049 7 W CA -0.779 56.608 57.345 0.070 0.000 1.230 7 W CB 1.647 31.077 29.460 -0.050 0.000 1.408 7 W HN 0.205 nan 8.180 nan 0.000 0.492 8 K N 3.668 124.341 120.400 0.455 0.000 2.207 8 K HA 0.595 4.956 4.320 0.070 0.000 0.255 8 K C -0.816 175.972 176.600 0.314 0.000 0.941 8 K CA -0.795 55.698 56.287 0.342 0.000 0.825 8 K CB 1.795 34.392 32.500 0.160 0.000 1.119 8 K HN 0.693 nan 8.250 nan 0.000 0.430 9 I N 5.749 126.368 120.570 0.082 0.000 2.575 9 I HA 0.068 4.280 4.170 0.070 0.000 0.285 9 I C 0.841 176.854 176.117 -0.174 0.000 1.085 9 I CA 0.019 61.110 61.300 -0.348 0.000 1.403 9 I CB 0.681 38.412 38.000 -0.449 0.000 1.409 9 I HN 0.788 nan 8.210 nan 0.000 0.557 10 I N 3.725 124.171 120.570 -0.207 0.000 4.456 10 I HA 0.427 4.639 4.170 0.070 0.000 0.329 10 I C 0.400 176.448 176.117 -0.115 0.000 1.313 10 I CA -0.306 60.931 61.300 -0.104 0.000 1.205 10 I CB 0.275 38.254 38.000 -0.035 0.000 1.179 10 I HN 0.486 nan 8.210 nan 0.000 0.419 11 R N 0.982 121.376 120.500 -0.177 0.000 2.566 11 R HA 0.586 4.968 4.340 0.070 0.000 0.271 11 R C -1.709 174.490 176.300 -0.169 0.000 1.071 11 R CA -0.301 55.722 56.100 -0.128 0.000 0.915 11 R CB 2.292 32.544 30.300 -0.080 0.000 1.228 11 R HN 0.138 nan 8.270 nan 0.000 0.449 12 S N 2.036 117.669 115.700 -0.112 0.000 2.536 12 S HA 0.554 5.066 4.470 0.070 0.000 0.287 12 S C -1.618 172.968 174.600 -0.023 0.000 1.101 12 S CA -0.599 57.547 58.200 -0.089 0.000 0.950 12 S CB 1.516 64.655 63.200 -0.102 0.000 1.056 12 S HN 0.559 nan 8.310 nan 0.000 0.481 13 E N 2.632 122.837 120.200 0.009 0.000 2.290 13 E HA 0.347 4.739 4.350 0.070 0.000 0.274 13 E C -0.533 176.111 176.600 0.072 0.000 0.889 13 E CA -0.577 55.843 56.400 0.035 0.000 0.760 13 E CB 1.566 31.280 29.700 0.022 0.000 1.206 13 E HN 0.772 nan 8.360 nan 0.000 0.419 14 N N 0.582 119.328 118.700 0.076 0.000 2.925 14 N HA -0.216 4.566 4.740 0.070 0.000 0.244 14 N C 0.279 175.859 175.510 0.117 0.000 1.000 14 N CA 0.564 53.658 53.050 0.074 0.000 0.895 14 N CB -1.424 37.096 38.487 0.054 0.000 1.119 14 N HN 0.509 nan 8.380 nan 0.000 0.569 15 F N 1.541 121.489 119.950 -0.003 0.000 2.146 15 F HA 0.033 4.602 4.527 0.069 0.000 0.298 15 F C 2.313 178.113 175.800 0.000 0.000 1.096 15 F CA 2.022 60.023 58.000 0.000 0.000 1.275 15 F CB -0.136 38.863 39.000 -0.003 0.000 1.008 15 F HN 0.191 nan 8.300 nan 0.000 0.480 16 E N 0.606 120.785 120.200 -0.035 0.000 2.058 16 E HA -0.255 4.137 4.350 0.070 0.000 0.194 16 E C 1.932 178.449 176.600 -0.138 0.000 0.997 16 E CA 1.772 58.096 56.400 -0.127 0.000 0.801 16 E CB -0.129 29.556 29.700 -0.026 0.000 0.746 16 E HN 0.438 nan 8.360 nan 0.000 0.450 17 E N 0.702 120.858 120.200 -0.072 0.000 2.118 17 E HA -0.167 4.225 4.350 0.070 0.000 0.195 17 E C 1.955 178.504 176.600 -0.086 0.000 0.992 17 E CA 0.769 57.133 56.400 -0.060 0.000 0.804 17 E CB -0.364 29.322 29.700 -0.023 0.000 0.741 17 E HN 0.196 nan 8.360 nan 0.000 0.458 18 L N 0.184 121.339 121.223 -0.113 0.000 1.994 18 L HA -0.138 4.244 4.340 0.070 0.000 0.208 18 L C 1.903 178.662 176.870 -0.186 0.000 1.071 18 L CA 1.632 56.399 54.840 -0.122 0.000 0.745 18 L CB -0.337 41.669 42.059 -0.088 0.000 0.892 18 L HN 0.161 nan 8.230 nan 0.000 0.431 19 L N -0.559 120.467 121.223 -0.329 0.000 2.083 19 L HA -0.233 4.149 4.340 0.070 0.000 0.209 19 L C 2.627 179.400 176.870 -0.162 0.000 1.083 19 L CA 1.550 56.218 54.840 -0.287 0.000 0.752 19 L CB -0.710 41.107 42.059 -0.402 0.000 0.899 19 L HN 0.372 nan 8.230 nan 0.000 0.433 20 K N 0.268 120.586 120.400 -0.137 0.000 2.032 20 K HA -0.203 4.159 4.320 0.070 0.000 0.209 20 K C 2.030 178.591 176.600 -0.066 0.000 1.048 20 K CA 1.555 57.791 56.287 -0.084 0.000 0.927 20 K CB -0.150 32.310 32.500 -0.067 0.000 0.712 20 K HN 0.086 nan 8.250 nan 0.000 0.441 21 V N 1.316 121.192 119.914 -0.064 0.000 2.809 21 V HA -0.103 4.059 4.120 0.070 0.000 0.256 21 V C 1.744 177.811 176.094 -0.044 0.000 1.080 21 V CA 1.169 63.442 62.300 -0.046 0.000 1.102 21 V CB -0.161 31.639 31.823 -0.037 0.000 0.705 21 V HN 0.322 nan 8.190 nan 0.000 0.475 22 L N 0.244 121.433 121.223 -0.057 0.000 2.554 22 L HA 0.273 4.655 4.340 0.070 0.000 0.226 22 L C 1.705 178.549 176.870 -0.044 0.000 1.137 22 L CA 0.921 55.732 54.840 -0.048 0.000 0.863 22 L CB -0.446 41.578 42.059 -0.057 0.000 0.985 22 L HN 0.514 nan 8.230 nan 0.000 0.451 23 G N 0.187 108.959 108.800 -0.047 0.000 2.132 23 G HA2 -0.230 3.772 3.960 0.070 0.000 0.228 23 G HA3 -0.230 3.772 3.960 0.070 0.000 0.228 23 G C 0.134 175.011 174.900 -0.039 0.000 1.000 23 G CA -0.050 45.027 45.100 -0.038 0.000 0.693 23 G HN 0.080 nan 8.290 nan 0.000 0.515 24 V N 1.458 121.341 119.914 -0.051 0.000 2.508 24 V HA 0.300 4.462 4.120 0.070 0.000 0.281 24 V C 1.094 177.163 176.094 -0.042 0.000 1.041 24 V CA -0.144 62.127 62.300 -0.048 0.000 1.016 24 V CB 0.411 32.193 31.823 -0.067 0.000 0.984 24 V HN 0.753 nan 8.190 nan 0.000 0.478 25 N N 3.783 122.466 118.700 -0.029 0.000 2.374 25 N HA 0.072 4.854 4.740 0.070 0.000 0.241 25 N C 0.938 176.433 175.510 -0.024 0.000 1.262 25 N CA 0.092 53.128 53.050 -0.023 0.000 0.880 25 N CB 1.030 39.508 38.487 -0.015 0.000 1.105 25 N HN 0.345 nan 8.380 nan 0.000 0.438 26 V N 1.911 121.813 119.914 -0.020 0.000 2.392 26 V HA -0.302 3.860 4.120 0.070 0.000 0.249 26 V C 1.804 177.890 176.094 -0.012 0.000 1.059 26 V CA 1.884 64.173 62.300 -0.018 0.000 1.051 26 V CB -0.662 31.152 31.823 -0.014 0.000 0.658 26 V HN 0.834 nan 8.190 nan 0.000 0.455 27 M N -0.687 118.908 119.600 -0.008 0.000 2.099 27 M HA -0.016 4.506 4.480 0.070 0.000 0.262 27 M C 1.978 178.278 176.300 0.000 0.000 1.067 27 M CA 1.984 57.282 55.300 -0.002 0.000 1.124 27 M CB -0.557 32.042 32.600 -0.001 0.000 1.353 27 M HN 0.273 nan 8.290 nan 0.000 0.410 28 L N -1.005 120.216 121.223 -0.003 0.000 2.093 28 L HA -0.208 4.174 4.340 0.070 0.000 0.208 28 L C 2.626 179.496 176.870 0.000 0.000 1.085 28 L CA 1.216 56.056 54.840 0.001 0.000 0.755 28 L CB -0.360 41.697 42.059 -0.003 0.000 0.904 28 L HN 0.273 nan 8.230 nan 0.000 0.435 29 R N 0.237 120.728 120.500 -0.016 0.000 2.083 29 R HA -0.242 4.140 4.340 0.070 0.000 0.237 29 R C 2.606 178.907 176.300 0.001 0.000 1.137 29 R CA 2.215 58.297 56.100 -0.029 0.000 0.951 29 R CB -0.404 29.867 30.300 -0.050 0.000 0.851 29 R HN 0.312 nan 8.270 nan 0.000 0.434 30 K N 1.114 121.517 120.400 0.006 0.000 2.074 30 K HA -0.159 4.203 4.320 0.070 0.000 0.209 30 K C 1.893 178.514 176.600 0.035 0.000 1.048 30 K CA 1.935 58.234 56.287 0.020 0.000 0.926 30 K CB -0.972 31.536 32.500 0.013 0.000 0.713 30 K HN 0.231 nan 8.250 nan 0.000 0.444 31 I N 0.465 121.055 120.570 0.033 0.000 2.163 31 I HA -0.253 3.959 4.170 0.070 0.000 0.243 31 I C 3.029 179.185 176.117 0.066 0.000 1.085 31 I CA 1.296 62.620 61.300 0.040 0.000 1.347 31 I CB -0.318 37.701 38.000 0.032 0.000 1.044 31 I HN 0.436 nan 8.210 nan 0.000 0.408 32 A N 0.263 123.132 122.820 0.083 0.000 1.898 32 A HA -0.121 4.240 4.320 0.070 0.000 0.216 32 A C 2.412 180.154 177.584 0.263 0.000 1.181 32 A CA 1.575 53.706 52.037 0.157 0.000 0.620 32 A CB -0.881 18.204 19.000 0.142 0.000 0.819 32 A HN 0.234 nan 8.150 nan 0.000 0.442 33 V N -0.137 119.909 119.914 0.220 0.000 2.358 33 V HA -0.203 3.959 4.120 0.070 0.000 0.246 33 V C 3.049 179.250 176.094 0.179 0.000 1.047 33 V CA 1.815 64.301 62.300 0.310 0.000 1.035 33 V CB -1.203 30.729 31.823 0.181 0.000 0.658 33 V HN 0.603 nan 8.190 nan 0.000 0.452 34 A N 0.121 123.004 122.820 0.104 0.000 1.902 34 A HA -0.132 4.230 4.320 0.070 0.000 0.217 34 A C 2.413 180.022 177.584 0.041 0.000 1.181 34 A CA 2.164 54.236 52.037 0.059 0.000 0.623 34 A CB -0.787 18.239 19.000 0.043 0.000 0.818 34 A HN 0.565 nan 8.150 nan 0.000 0.443 35 A N -0.339 122.512 122.820 0.051 0.000 1.930 35 A HA 0.237 4.598 4.320 0.070 0.000 0.217 35 A C 2.365 179.942 177.584 -0.011 0.000 1.175 35 A CA 1.783 53.836 52.037 0.027 0.000 0.627 35 A CB -0.836 18.188 19.000 0.041 0.000 0.815 35 A HN 1.096 nan 8.150 nan 0.000 0.443 36 A N 0.230 123.032 122.820 -0.029 0.000 2.209 36 A HA 0.078 4.439 4.320 0.070 0.000 0.212 36 A C 2.228 179.672 177.584 -0.232 0.000 1.158 36 A CA 1.582 53.480 52.037 -0.231 0.000 0.742 36 A CB -0.725 17.886 19.000 -0.649 0.000 0.790 36 A HN 0.921 nan 8.150 nan 0.000 0.472 37 S N -1.332 114.304 115.700 -0.106 0.000 2.522 37 S HA 0.190 4.702 4.470 0.070 0.000 0.227 37 S C 1.035 175.586 174.600 -0.082 0.000 0.986 37 S CA 1.168 59.315 58.200 -0.090 0.000 0.929 37 S CB -0.291 62.890 63.200 -0.032 0.000 0.769 37 S HN 0.724 nan 8.310 nan 0.000 0.529 38 K N 1.916 122.282 120.400 -0.056 0.000 3.206 38 K HA 0.543 4.905 4.320 0.070 0.000 0.180 38 K C -3.077 173.525 176.600 0.003 0.000 1.088 38 K CA -1.619 54.654 56.287 -0.025 0.000 0.872 38 K CB -0.190 32.305 32.500 -0.008 0.000 0.976 38 K HN 0.511 nan 8.250 nan 0.000 0.564 39 P HA 0.532 nan 4.420 nan 0.000 0.285 39 P C -0.527 176.866 177.300 0.155 0.000 1.259 39 P CA -0.225 62.916 63.100 0.068 0.000 0.794 39 P CB 1.710 33.455 31.700 0.076 0.000 0.940 40 A N 3.269 126.153 122.820 0.106 0.000 2.292 40 A HA 0.575 4.936 4.320 0.070 0.000 0.319 40 A C -0.500 177.129 177.584 0.076 0.000 1.206 40 A CA -0.593 51.514 52.037 0.117 0.000 0.835 40 A CB 0.677 19.723 19.000 0.077 0.000 1.164 40 A HN 0.364 nan 8.150 nan 0.000 0.505 41 V N 2.648 122.612 119.914 0.083 0.000 2.487 41 V HA 0.433 4.595 4.120 0.070 0.000 0.298 41 V C -0.109 176.041 176.094 0.093 0.000 1.028 41 V CA -0.524 61.768 62.300 -0.013 0.000 0.860 41 V CB 1.614 33.283 31.823 -0.255 0.000 0.991 41 V HN 0.987 nan 8.190 nan 0.000 0.427 42 E N 4.867 125.096 120.200 0.049 0.000 2.176 42 E HA 0.658 5.050 4.350 0.070 0.000 0.267 42 E C -1.540 175.114 176.600 0.090 0.000 0.893 42 E CA -0.571 55.896 56.400 0.111 0.000 0.761 42 E CB 1.641 31.404 29.700 0.105 0.000 1.133 42 E HN 0.647 nan 8.360 nan 0.000 0.409 43 I N 3.846 124.543 120.570 0.213 0.000 2.509 43 I HA 0.352 4.564 4.170 0.070 0.000 0.293 43 I C -0.556 175.691 176.117 0.216 0.000 1.020 43 I CA -0.915 60.506 61.300 0.201 0.000 1.088 43 I CB 2.009 40.192 38.000 0.306 0.000 1.267 43 I HN 0.323 nan 8.210 nan 0.000 0.430 44 K N 5.960 126.474 120.400 0.189 0.000 2.483 44 K HA 0.395 4.757 4.320 0.070 0.000 0.256 44 K C -0.972 175.584 176.600 -0.074 0.000 0.961 44 K CA -0.616 55.726 56.287 0.091 0.000 0.873 44 K CB 2.175 34.737 32.500 0.103 0.000 1.107 44 K HN 0.503 nan 8.250 nan 0.000 0.432 45 Q N 2.876 122.574 119.800 -0.170 0.000 2.333 45 Q HA 0.240 4.622 4.340 0.070 0.000 0.267 45 Q C -1.292 174.539 176.000 -0.282 0.000 1.012 45 Q CA -0.712 54.786 55.803 -0.509 0.000 0.824 45 Q CB 1.372 29.744 28.738 -0.609 0.000 1.290 45 Q HN 0.435 nan 8.270 nan 0.000 0.449 46 E N 3.034 123.056 120.200 -0.297 0.000 2.207 46 E HA 0.444 4.836 4.350 0.070 0.000 0.250 46 E C 0.233 176.754 176.600 -0.132 0.000 0.890 46 E CA 0.275 56.583 56.400 -0.153 0.000 0.749 46 E CB 1.475 31.109 29.700 -0.110 0.000 1.193 46 E HN 0.959 nan 8.360 nan 0.000 0.423 47 G N 3.485 112.245 108.800 -0.066 0.000 2.629 47 G HA2 -0.409 3.592 3.960 0.070 0.000 0.313 47 G HA3 -0.409 3.592 3.960 0.070 0.000 0.313 47 G C 0.591 175.547 174.900 0.093 0.000 1.217 47 G CA 0.464 45.577 45.100 0.022 0.000 0.994 47 G HN 0.557 nan 8.290 nan 0.000 0.549 48 D N 1.482 121.981 120.400 0.166 0.000 2.349 48 D HA 0.238 4.920 4.640 0.070 0.000 0.224 48 D C 1.040 177.439 176.300 0.166 0.000 1.029 48 D CA 1.044 55.224 54.000 0.299 0.000 0.879 48 D CB -0.021 40.953 40.800 0.290 0.000 0.906 48 D HN 0.334 nan 8.370 nan 0.000 0.528 49 T N 0.590 115.109 114.554 -0.057 0.000 2.767 49 T HA 0.396 4.788 4.350 0.070 0.000 0.288 49 T C -0.255 174.194 174.700 -0.418 0.000 0.963 49 T CA -0.300 61.710 62.100 -0.150 0.000 1.019 49 T CB 0.726 69.524 68.868 -0.116 0.000 0.923 49 T HN -0.194 nan 8.240 nan 0.000 0.468 50 F N 2.277 121.924 119.950 -0.505 0.000 2.551 50 F HA 0.514 5.071 4.527 0.049 0.000 0.316 50 F C -0.539 174.974 175.800 -0.478 0.000 1.089 50 F CA -1.191 56.431 58.000 -0.630 0.000 0.915 50 F CB 1.680 39.900 39.000 -1.300 0.000 1.186 50 F HN 0.513 nan 8.300 nan 0.000 0.456 51 Y N 4.572 124.751 120.300 -0.201 0.000 2.350 51 Y HA 0.760 5.348 4.550 0.064 0.000 0.338 51 Y C -1.368 174.507 175.900 -0.042 0.000 0.961 51 Y CA -1.427 56.600 58.100 -0.121 0.000 1.100 51 Y CB 1.034 39.444 38.460 -0.085 0.000 1.179 51 Y HN 0.446 nan 8.280 nan 0.000 0.454 52 I N 7.015 127.268 120.570 -0.529 0.000 2.439 52 I HA 0.365 4.577 4.170 0.070 0.000 0.285 52 I C -1.005 174.725 176.117 -0.646 0.000 1.021 52 I CA -0.924 60.092 61.300 -0.475 0.000 1.091 52 I CB 1.897 39.751 38.000 -0.245 0.000 1.242 52 I HN 0.508 nan 8.210 nan 0.000 0.439 53 K N 4.889 124.930 120.400 -0.597 0.000 2.307 53 K HA 0.564 4.926 4.320 0.070 0.000 0.263 53 K C -1.025 175.462 176.600 -0.188 0.000 0.973 53 K CA -0.267 55.802 56.287 -0.363 0.000 0.846 53 K CB 1.435 33.793 32.500 -0.237 0.000 1.100 53 K HN 0.537 nan 8.250 nan 0.000 0.438 54 T N 2.052 116.517 114.554 -0.149 0.000 2.791 54 T HA 0.209 4.601 4.350 0.070 0.000 0.288 54 T C -0.973 173.696 174.700 -0.050 0.000 0.999 54 T CA -0.523 61.514 62.100 -0.103 0.000 0.952 54 T CB 1.373 70.161 68.868 -0.134 0.000 0.938 54 T HN 0.437 nan 8.240 nan 0.000 0.444 55 S N 2.755 118.445 115.700 -0.018 0.000 2.482 55 S HA 0.811 5.322 4.470 0.070 0.000 0.303 55 S C -0.055 174.550 174.600 0.009 0.000 1.091 55 S CA -0.556 57.645 58.200 0.001 0.000 1.057 55 S CB 0.778 63.987 63.200 0.015 0.000 1.031 55 S HN 0.896 nan 8.310 nan 0.000 0.485 56 T N 0.030 114.589 114.554 0.008 0.000 2.838 56 T HA 0.430 4.822 4.350 0.070 0.000 0.292 56 T C 1.297 176.006 174.700 0.015 0.000 1.113 56 T CA -0.033 62.072 62.100 0.009 0.000 1.008 56 T CB 0.702 69.570 68.868 0.001 0.000 1.259 56 T HN 0.554 nan 8.240 nan 0.000 0.520 57 T N -0.961 113.603 114.554 0.016 0.000 2.962 57 T HA -0.067 4.325 4.350 0.070 0.000 0.270 57 T C 1.778 176.491 174.700 0.021 0.000 1.088 57 T CA 1.426 63.537 62.100 0.018 0.000 1.127 57 T CB -0.741 68.138 68.868 0.018 0.000 0.883 57 T HN 1.062 nan 8.240 nan 0.000 0.493 58 V N -2.480 117.449 119.914 0.024 0.000 3.643 58 V HA 0.550 4.712 4.120 0.070 0.000 0.280 58 V C 0.499 176.610 176.094 0.029 0.000 1.351 58 V CA -0.546 61.772 62.300 0.029 0.000 1.073 58 V CB -0.696 31.149 31.823 0.037 0.000 0.863 58 V HN 0.476 nan 8.190 nan 0.000 0.436 59 R N -0.581 119.934 120.500 0.026 0.000 2.644 59 R HA 0.510 4.892 4.340 0.070 0.000 0.257 59 R C -1.685 174.624 176.300 0.015 0.000 1.082 59 R CA -0.043 56.072 56.100 0.024 0.000 0.927 59 R CB 1.951 32.271 30.300 0.033 0.000 1.258 59 R HN 0.257 nan 8.270 nan 0.000 0.459 60 T N 2.608 117.171 114.554 0.014 0.000 2.848 60 T HA 0.443 4.835 4.350 0.070 0.000 0.285 60 T C -0.778 173.924 174.700 0.003 0.000 0.995 60 T CA -0.528 61.575 62.100 0.006 0.000 0.970 60 T CB 1.629 70.506 68.868 0.015 0.000 0.976 60 T HN 0.627 nan 8.240 nan 0.000 0.441 61 T N 0.806 115.348 114.554 -0.019 0.000 2.885 61 T HA 0.743 5.135 4.350 0.070 0.000 0.285 61 T C -0.825 173.842 174.700 -0.055 0.000 1.019 61 T CA -0.941 61.145 62.100 -0.022 0.000 1.010 61 T CB 1.859 70.708 68.868 -0.033 0.000 1.022 61 T HN 0.508 nan 8.240 nan 0.000 0.466 62 E N 1.844 122.030 120.200 -0.023 0.000 2.260 62 E HA 0.544 4.936 4.350 0.070 0.000 0.266 62 E C -0.698 175.909 176.600 0.011 0.000 0.887 62 E CA -0.792 55.574 56.400 -0.057 0.000 0.777 62 E CB 2.050 31.812 29.700 0.105 0.000 1.205 62 E HN 0.822 nan 8.360 nan 0.000 0.414 63 I N -0.033 120.510 120.570 -0.046 0.000 2.608 63 I HA 0.585 4.797 4.170 0.070 0.000 0.295 63 I C -0.861 175.302 176.117 0.076 0.000 1.049 63 I CA -0.911 60.442 61.300 0.089 0.000 1.063 63 I CB 2.058 40.175 38.000 0.196 0.000 1.248 63 I HN 0.204 nan 8.210 nan 0.000 0.424 64 N N 5.573 124.330 118.700 0.095 0.000 2.399 64 N HA 0.610 5.392 4.740 0.070 0.000 0.280 64 N C -1.444 173.991 175.510 -0.126 0.000 1.008 64 N CA -0.237 52.817 53.050 0.006 0.000 0.894 64 N CB 2.350 40.879 38.487 0.069 0.000 1.273 64 N HN 0.681 nan 8.380 nan 0.000 0.486 65 F N -0.728 119.035 119.950 -0.312 0.000 2.643 65 F HA 0.613 5.164 4.527 0.039 0.000 0.314 65 F C -0.974 174.717 175.800 -0.182 0.000 1.096 65 F CA -1.126 56.550 58.000 -0.540 0.000 0.953 65 F CB 1.474 39.673 39.000 -1.335 0.000 1.345 65 F HN -0.047 nan 8.300 nan 0.000 0.468 66 K N 2.027 122.494 120.400 0.112 0.000 2.292 66 K HA 0.581 4.943 4.320 0.070 0.000 0.257 66 K C -1.207 175.539 176.600 0.242 0.000 0.940 66 K CA -1.133 55.242 56.287 0.147 0.000 0.811 66 K CB 2.552 35.106 32.500 0.091 0.000 1.120 66 K HN 0.580 nan 8.250 nan 0.000 0.428 67 V N 2.217 122.276 119.914 0.242 0.000 2.617 67 V HA 0.054 4.216 4.120 0.070 0.000 0.304 67 V C 1.417 177.544 176.094 0.054 0.000 1.040 67 V CA 1.460 63.793 62.300 0.055 0.000 1.149 67 V CB 0.291 32.018 31.823 -0.160 0.000 0.914 67 V HN 1.175 nan 8.190 nan 0.000 0.487 68 G N 3.594 112.395 108.800 0.001 0.000 2.176 68 G HA2 -0.196 3.806 3.960 0.070 0.000 0.253 68 G HA3 -0.196 3.806 3.960 0.070 0.000 0.253 68 G C -0.030 174.900 174.900 0.050 0.000 0.979 68 G CA 0.154 45.269 45.100 0.025 0.000 0.641 68 G HN 0.698 nan 8.290 nan 0.000 0.530 69 E N 0.449 120.702 120.200 0.088 0.000 2.199 69 E HA 0.443 4.835 4.350 0.070 0.000 0.265 69 E C -0.333 176.371 176.600 0.174 0.000 0.882 69 E CA -0.821 55.645 56.400 0.109 0.000 0.759 69 E CB 1.737 31.506 29.700 0.116 0.000 1.148 69 E HN 0.291 nan 8.360 nan 0.000 0.412 70 E N 2.445 122.715 120.200 0.117 0.000 2.442 70 E HA 0.121 4.513 4.350 0.070 0.000 0.262 70 E C -1.099 175.640 176.600 0.232 0.000 1.004 70 E CA 0.373 56.834 56.400 0.102 0.000 0.928 70 E CB 0.302 30.009 29.700 0.012 0.000 0.937 70 E HN 0.330 nan 8.360 nan 0.000 0.446 71 F N -0.024 119.923 119.950 -0.005 0.000 2.685 71 F HA 0.571 5.128 4.527 0.050 0.000 0.315 71 F C -0.906 174.903 175.800 0.015 0.000 1.126 71 F CA -1.111 56.907 58.000 0.030 0.000 0.950 71 F CB 1.163 40.212 39.000 0.082 0.000 1.360 71 F HN 0.272 nan 8.300 nan 0.000 0.469 72 E N 1.046 121.281 120.200 0.059 0.000 2.179 72 E HA 0.467 4.859 4.350 0.070 0.000 0.275 72 E C -0.921 175.711 176.600 0.053 0.000 0.945 72 E CA -0.690 55.677 56.400 -0.054 0.000 0.792 72 E CB 2.432 32.141 29.700 0.014 0.000 1.125 72 E HN 0.787 nan 8.360 nan 0.000 0.397 73 E N 1.903 122.078 120.200 -0.042 0.000 2.296 73 E HA 0.380 4.772 4.350 0.070 0.000 0.224 73 E C -0.819 175.795 176.600 0.024 0.000 0.949 73 E CA -0.873 55.571 56.400 0.073 0.000 0.879 73 E CB 1.211 31.021 29.700 0.184 0.000 1.922 73 E HN 0.248 nan 8.360 nan 0.000 0.437 74 Q N 0.518 120.345 119.800 0.044 0.000 2.387 74 Q HA 0.363 4.744 4.340 0.070 0.000 0.273 74 Q C -0.708 175.313 176.000 0.035 0.000 1.089 74 Q CA -0.841 54.978 55.803 0.027 0.000 0.824 74 Q CB 2.344 31.101 28.738 0.032 0.000 1.367 74 Q HN 0.716 nan 8.270 nan 0.000 0.443 75 T N -2.420 112.148 114.554 0.025 0.000 2.667 75 T HA 0.025 4.416 4.350 0.070 0.000 0.305 75 T C 1.141 175.870 174.700 0.048 0.000 1.022 75 T CA -0.444 61.679 62.100 0.040 0.000 0.995 75 T CB 0.443 69.324 68.868 0.021 0.000 1.026 75 T HN 0.392 nan 8.240 nan 0.000 0.527 76 V N 1.189 121.141 119.914 0.064 0.000 2.594 76 V HA -0.088 4.074 4.120 0.070 0.000 0.253 76 V C 1.776 177.913 176.094 0.071 0.000 1.069 76 V CA 2.400 64.750 62.300 0.083 0.000 1.082 76 V CB -1.030 30.872 31.823 0.132 0.000 0.680 76 V HN 1.023 nan 8.190 nan 0.000 0.469 77 D N -1.139 119.284 120.400 0.038 0.000 2.358 77 D HA 0.226 4.907 4.640 0.070 0.000 0.224 77 D C 1.331 177.642 176.300 0.019 0.000 1.123 77 D CA 0.689 54.702 54.000 0.021 0.000 0.833 77 D CB 0.074 40.871 40.800 -0.005 0.000 0.946 77 D HN 0.606 nan 8.370 nan 0.000 0.505 78 G N 0.872 109.687 108.800 0.025 0.000 2.157 78 G HA2 -0.300 3.702 3.960 0.070 0.000 0.248 78 G HA3 -0.300 3.702 3.960 0.070 0.000 0.248 78 G C 0.121 175.029 174.900 0.014 0.000 0.979 78 G CA -0.357 44.756 45.100 0.021 0.000 0.650 78 G HN 0.427 nan 8.290 nan 0.000 0.529 79 R N 0.857 121.362 120.500 0.008 0.000 2.298 79 R HA 0.403 4.785 4.340 0.070 0.000 0.310 79 R C -2.528 173.770 176.300 -0.004 0.000 1.068 79 R CA -1.699 54.401 56.100 -0.000 0.000 0.957 79 R CB 0.695 30.991 30.300 -0.006 0.000 1.003 79 R HN 0.097 nan 8.270 nan 0.000 0.454 80 P HA -0.041 nan 4.420 nan 0.000 0.267 80 P C -0.597 176.685 177.300 -0.031 0.000 1.205 80 P CA -0.166 62.927 63.100 -0.012 0.000 0.765 80 P CB 0.475 32.171 31.700 -0.007 0.000 0.828 81 C N 1.837 121.106 119.300 -0.052 0.000 3.171 81 C HA 0.774 5.276 4.460 0.070 0.000 0.308 81 C C -0.697 174.207 174.990 -0.143 0.000 1.334 81 C CA -1.223 57.742 59.018 -0.088 0.000 1.473 81 C CB 1.830 29.516 27.740 -0.091 0.000 1.866 81 C HN 0.586 nan 8.230 nan 0.000 0.465 82 K N 1.749 122.050 120.400 -0.165 0.000 2.138 82 K HA 0.792 5.154 4.320 0.070 0.000 0.263 82 K C -0.673 175.725 176.600 -0.337 0.000 0.965 82 K CA -0.002 56.140 56.287 -0.241 0.000 0.868 82 K CB 1.506 33.909 32.500 -0.162 0.000 1.083 82 K HN 0.695 nan 8.250 nan 0.000 0.443 83 S N 1.660 117.024 115.700 -0.561 0.000 2.570 83 S HA 0.557 5.069 4.470 0.070 0.000 0.286 83 S C -1.663 172.632 174.600 -0.509 0.000 1.099 83 S CA -0.902 56.901 58.200 -0.662 0.000 0.913 83 S CB 1.348 63.901 63.200 -1.078 0.000 1.085 83 S HN 0.580 nan 8.310 nan 0.000 0.480 84 L N 2.738 123.753 121.223 -0.347 0.000 2.476 84 L HA 0.680 5.062 4.340 0.070 0.000 0.269 84 L C -1.511 175.182 176.870 -0.295 0.000 0.965 84 L CA -0.419 54.304 54.840 -0.196 0.000 0.845 84 L CB 1.583 43.547 42.059 -0.157 0.000 1.259 84 L HN 0.473 nan 8.230 nan 0.000 0.403 85 V N 4.928 124.679 119.914 -0.272 0.000 2.472 85 V HA 0.603 4.764 4.120 0.070 0.000 0.290 85 V C -0.037 175.843 176.094 -0.357 0.000 1.037 85 V CA -0.644 61.371 62.300 -0.475 0.000 0.908 85 V CB 1.550 32.971 31.823 -0.669 0.000 0.985 85 V HN 0.734 nan 8.190 nan 0.000 0.454 86 K N 2.556 122.728 120.400 -0.381 0.000 2.443 86 K HA 0.439 4.801 4.320 0.070 0.000 0.251 86 K C -1.532 174.887 176.600 -0.302 0.000 0.972 86 K CA -0.703 55.418 56.287 -0.276 0.000 0.833 86 K CB 2.419 34.842 32.500 -0.127 0.000 1.317 86 K HN 0.574 nan 8.250 nan 0.000 0.441 87 W N 2.330 123.622 121.300 -0.012 0.000 2.485 87 W HA 0.081 4.779 4.660 0.064 0.000 0.315 87 W C 1.376 177.897 176.519 0.004 0.000 1.304 87 W CA 0.097 57.451 57.345 0.015 0.000 1.345 87 W CB 0.497 29.990 29.460 0.055 0.000 1.368 87 W HN 0.792 nan 8.180 nan 0.000 0.497 88 E N 2.255 122.588 120.200 0.221 0.000 2.112 88 E HA -0.088 4.304 4.350 0.070 0.000 0.190 88 E C 0.755 177.448 176.600 0.156 0.000 0.979 88 E CA 1.232 57.712 56.400 0.135 0.000 0.814 88 E CB 0.363 30.108 29.700 0.074 0.000 0.762 88 E HN 0.385 nan 8.360 nan 0.000 0.460 89 S N -1.844 113.984 115.700 0.213 0.000 2.727 89 S HA 0.128 4.640 4.470 0.070 0.000 0.278 89 S C 0.599 175.289 174.600 0.151 0.000 1.186 89 S CA -0.509 57.780 58.200 0.148 0.000 0.836 89 S CB 1.017 64.284 63.200 0.110 0.000 1.186 89 S HN 0.142 nan 8.310 nan 0.000 0.499 90 E N 0.616 120.847 120.200 0.052 0.000 2.118 90 E HA -0.147 4.245 4.350 0.070 0.000 0.195 90 E C 0.261 176.848 176.600 -0.022 0.000 0.992 90 E CA 1.460 57.830 56.400 -0.050 0.000 0.804 90 E CB -0.134 29.533 29.700 -0.054 0.000 0.741 90 E HN 0.569 nan 8.360 nan 0.000 0.458 91 N N 0.291 119.067 118.700 0.127 0.000 2.338 91 N HA 0.094 4.876 4.740 0.070 0.000 0.251 91 N C -1.017 174.773 175.510 0.467 0.000 1.199 91 N CA 0.040 53.233 53.050 0.238 0.000 0.879 91 N CB 1.182 39.719 38.487 0.085 0.000 1.159 91 N HN -0.010 nan 8.380 nan 0.000 0.514 92 K N 1.714 122.437 120.400 0.538 0.000 2.565 92 K HA 0.326 4.688 4.320 0.070 0.000 0.249 92 K C -0.804 176.043 176.600 0.410 0.000 0.958 92 K CA -0.509 56.042 56.287 0.439 0.000 0.806 92 K CB 1.534 34.182 32.500 0.247 0.000 1.194 92 K HN 0.020 nan 8.250 nan 0.000 0.434 93 M N 3.080 122.781 119.600 0.168 0.000 2.404 93 M HA 0.552 5.073 4.480 0.070 0.000 0.338 93 M C -1.490 174.678 176.300 -0.220 0.000 1.150 93 M CA -0.818 54.352 55.300 -0.217 0.000 1.016 93 M CB 1.973 34.163 32.600 -0.682 0.000 1.672 93 M HN 0.316 nan 8.290 nan 0.000 0.448 94 V N 3.455 123.159 119.914 -0.351 0.000 2.588 94 V HA 0.610 4.771 4.120 0.070 0.000 0.304 94 V C -1.559 174.127 176.094 -0.681 0.000 1.042 94 V CA -0.453 61.601 62.300 -0.410 0.000 0.877 94 V CB 1.779 33.466 31.823 -0.227 0.000 0.996 94 V HN 1.113 nan 8.190 nan 0.000 0.425 95 C N 6.969 125.665 119.300 -1.007 0.000 2.319 95 C HA 0.734 5.236 4.460 0.070 0.000 0.323 95 C C -0.414 174.139 174.990 -0.727 0.000 1.277 95 C CA -0.472 57.852 59.018 -1.157 0.000 1.517 95 C CB 0.650 27.002 27.740 -2.312 0.000 2.206 95 C HN 0.938 nan 8.230 nan 0.000 0.486 96 E N 4.045 123.954 120.200 -0.485 0.000 2.191 96 E HA 0.419 4.811 4.350 0.070 0.000 0.278 96 E C -0.761 175.658 176.600 -0.302 0.000 0.972 96 E CA -0.131 56.076 56.400 -0.322 0.000 0.804 96 E CB 1.740 31.300 29.700 -0.232 0.000 1.110 96 E HN 0.737 nan 8.360 nan 0.000 0.394 97 Q N 0.585 120.248 119.800 -0.227 0.000 2.365 97 Q HA 0.671 5.053 4.340 0.070 0.000 0.269 97 Q C -0.409 175.507 176.000 -0.140 0.000 1.061 97 Q CA -0.767 54.919 55.803 -0.195 0.000 0.816 97 Q CB 2.070 30.723 28.738 -0.142 0.000 1.325 97 Q HN 0.448 nan 8.270 nan 0.000 0.446 98 K N 2.183 122.503 120.400 -0.134 0.000 2.471 98 K HA 0.459 4.820 4.320 0.070 0.000 0.252 98 K C -0.778 175.772 176.600 -0.084 0.000 0.938 98 K CA -0.660 55.569 56.287 -0.097 0.000 0.796 98 K CB 0.988 33.432 32.500 -0.093 0.000 1.161 98 K HN 0.627 nan 8.250 nan 0.000 0.425 99 L N 3.045 124.231 121.223 -0.062 0.000 2.514 99 L HA 0.102 4.484 4.340 0.070 0.000 0.280 99 L C 1.614 178.455 176.870 -0.047 0.000 1.223 99 L CA -0.158 54.652 54.840 -0.050 0.000 0.864 99 L CB 0.483 42.520 42.059 -0.037 0.000 1.118 99 L HN 0.771 nan 8.230 nan 0.000 0.494 100 L N 2.507 123.704 121.223 -0.042 0.000 2.131 100 L HA -0.054 4.328 4.340 0.070 0.000 0.206 100 L C 1.124 177.978 176.870 -0.026 0.000 1.087 100 L CA 1.121 55.940 54.840 -0.035 0.000 0.767 100 L CB -0.484 41.558 42.059 -0.029 0.000 0.917 100 L HN 0.720 nan 8.230 nan 0.000 0.441 101 K N 0.331 120.717 120.400 -0.023 0.000 2.378 101 K HA 0.608 4.970 4.320 0.070 0.000 0.252 101 K C 0.172 176.761 176.600 -0.019 0.000 0.931 101 K CA -0.031 56.245 56.287 -0.019 0.000 0.794 101 K CB 1.178 33.670 32.500 -0.014 0.000 1.181 101 K HN 0.300 nan 8.250 nan 0.000 0.425 102 G N 0.716 109.505 108.800 -0.018 0.000 2.642 102 G HA2 -0.127 3.875 3.960 0.070 0.000 0.231 102 G HA3 -0.127 3.875 3.960 0.070 0.000 0.231 102 G C -0.469 174.419 174.900 -0.020 0.000 1.338 102 G CA 0.091 45.181 45.100 -0.017 0.000 0.883 102 G HN 0.990 nan 8.290 nan 0.000 0.570 103 E N -0.490 119.699 120.200 -0.019 0.000 2.227 103 E HA 0.658 5.050 4.350 0.070 0.000 0.268 103 E C 0.400 176.988 176.600 -0.020 0.000 0.907 103 E CA -0.159 56.230 56.400 -0.020 0.000 0.786 103 E CB 1.878 31.568 29.700 -0.018 0.000 1.191 103 E HN 1.282 nan 8.360 nan 0.000 0.411 104 G N 1.732 110.518 108.800 -0.022 0.000 2.506 104 G HA2 0.409 4.410 3.960 0.070 0.000 0.292 104 G HA3 0.409 4.410 3.960 0.070 0.000 0.292 104 G C -2.795 172.091 174.900 -0.023 0.000 1.425 104 G CA -0.985 44.102 45.100 -0.022 0.000 0.788 104 G HN 0.329 nan 8.290 nan 0.000 0.490 105 P HA 0.200 nan 4.420 nan 0.000 0.266 105 P C -0.277 177.008 177.300 -0.025 0.000 1.193 105 P CA -0.114 62.973 63.100 -0.022 0.000 0.770 105 P CB 0.589 32.277 31.700 -0.020 0.000 0.836 106 K N 1.714 122.099 120.400 -0.026 0.000 2.339 106 K HA 0.292 4.654 4.320 0.070 0.000 0.286 106 K C -0.207 176.376 176.600 -0.029 0.000 1.050 106 K CA -0.203 56.063 56.287 -0.034 0.000 0.956 106 K CB 0.158 32.636 32.500 -0.036 0.000 0.990 106 K HN 0.620 nan 8.250 nan 0.000 0.475 107 T N 0.118 114.651 114.554 -0.035 0.000 2.908 107 T HA 0.665 5.057 4.350 0.070 0.000 0.290 107 T C -0.593 174.080 174.700 -0.045 0.000 1.034 107 T CA -0.799 61.290 62.100 -0.019 0.000 1.010 107 T CB 1.641 70.511 68.868 0.004 0.000 1.068 107 T HN 0.610 nan 8.240 nan 0.000 0.481 108 S N 0.441 116.131 115.700 -0.017 0.000 2.611 108 S HA 0.803 5.315 4.470 0.070 0.000 0.268 108 S C -1.686 172.952 174.600 0.063 0.000 1.156 108 S CA -1.213 56.937 58.200 -0.083 0.000 0.817 108 S CB 1.351 64.477 63.200 -0.125 0.000 1.122 108 S HN 1.328 nan 8.310 nan 0.000 0.466 109 W N 0.191 121.440 121.300 -0.086 0.000 3.075 109 W HA 0.749 5.451 4.660 0.069 0.000 0.334 109 W C -1.525 174.937 176.519 -0.095 0.000 1.243 109 W CA -0.549 56.751 57.345 -0.075 0.000 1.170 109 W CB 0.869 30.283 29.460 -0.078 0.000 1.452 109 W HN 1.126 nan 8.180 nan 0.000 0.572 110 T N -0.158 114.630 114.554 0.389 0.000 2.903 110 T HA 0.728 5.120 4.350 0.070 0.000 0.299 110 T C -1.157 173.751 174.700 0.346 0.000 1.093 110 T CA -1.004 61.249 62.100 0.256 0.000 1.002 110 T CB 2.886 71.818 68.868 0.106 0.000 1.127 110 T HN 0.602 nan 8.240 nan 0.000 0.488 111 R N 0.863 121.538 120.500 0.291 0.000 2.575 111 R HA 0.628 5.010 4.340 0.070 0.000 0.293 111 R C -1.183 175.318 176.300 0.335 0.000 0.983 111 R CA -0.738 55.500 56.100 0.229 0.000 0.887 111 R CB 2.282 32.648 30.300 0.110 0.000 1.184 111 R HN 0.867 nan 8.270 nan 0.000 0.445 112 E N 4.088 124.474 120.200 0.310 0.000 2.308 112 E HA 0.287 4.679 4.350 0.070 0.000 0.275 112 E C -1.285 175.368 176.600 0.088 0.000 0.890 112 E CA -0.632 55.936 56.400 0.280 0.000 0.754 112 E CB 1.638 31.443 29.700 0.175 0.000 1.207 112 E HN 0.402 nan 8.360 nan 0.000 0.426 113 L N 3.797 124.977 121.223 -0.072 0.000 2.276 113 L HA 0.357 4.739 4.340 0.070 0.000 0.286 113 L C 0.570 177.412 176.870 -0.046 0.000 1.061 113 L CA -0.445 54.268 54.840 -0.212 0.000 0.807 113 L CB 1.275 43.079 42.059 -0.424 0.000 1.177 113 L HN 0.662 nan 8.230 nan 0.000 0.429 114 T N -1.541 113.010 114.554 -0.006 0.000 2.927 114 T HA 0.225 4.616 4.350 0.070 0.000 0.281 114 T C 1.012 175.728 174.700 0.026 0.000 0.998 114 T CA -0.881 61.233 62.100 0.024 0.000 1.019 114 T CB 1.135 70.027 68.868 0.039 0.000 1.061 114 T HN 0.427 nan 8.240 nan 0.000 0.518 115 N N 1.498 120.214 118.700 0.027 0.000 2.205 115 N HA -0.116 4.665 4.740 0.070 0.000 0.186 115 N C 1.331 176.858 175.510 0.029 0.000 1.015 115 N CA 1.492 54.556 53.050 0.023 0.000 0.862 115 N CB -0.495 38.005 38.487 0.021 0.000 0.986 115 N HN 0.885 nan 8.380 nan 0.000 0.429 116 D N -0.945 119.478 120.400 0.037 0.000 2.363 116 D HA 0.063 4.745 4.640 0.070 0.000 0.226 116 D C 1.188 177.524 176.300 0.060 0.000 1.020 116 D CA 0.782 54.808 54.000 0.043 0.000 0.892 116 D CB -0.335 40.489 40.800 0.041 0.000 0.900 116 D HN 0.277 nan 8.370 nan 0.000 0.531 117 G N -0.337 108.509 108.800 0.076 0.000 2.179 117 G HA2 -0.248 3.754 3.960 0.070 0.000 0.220 117 G HA3 -0.248 3.754 3.960 0.070 0.000 0.220 117 G C 0.048 175.082 174.900 0.223 0.000 0.990 117 G CA 0.032 45.201 45.100 0.115 0.000 0.646 117 G HN 0.468 nan 8.290 nan 0.000 0.517 118 E N -0.738 119.576 120.200 0.189 0.000 2.322 118 E HA 0.698 5.090 4.350 0.070 0.000 0.257 118 E C -0.446 176.229 176.600 0.125 0.000 1.155 118 E CA -0.792 55.759 56.400 0.252 0.000 0.936 118 E CB 1.615 31.413 29.700 0.162 0.000 1.130 118 E HN 0.291 nan 8.360 nan 0.000 0.465 119 L N 1.385 122.624 121.223 0.026 0.000 2.362 119 L HA 0.467 4.849 4.340 0.070 0.000 0.275 119 L C -1.481 175.407 176.870 0.030 0.000 0.998 119 L CA -0.182 54.531 54.840 -0.212 0.000 0.820 119 L CB 1.186 42.721 42.059 -0.875 0.000 1.270 119 L HN 0.432 nan 8.230 nan 0.000 0.415 120 I N 5.769 126.368 120.570 0.048 0.000 2.362 120 I HA 0.364 4.576 4.170 0.070 0.000 0.289 120 I C -0.964 175.223 176.117 0.117 0.000 0.994 120 I CA -0.741 60.621 61.300 0.104 0.000 1.158 120 I CB 1.791 39.841 38.000 0.083 0.000 1.315 120 I HN 0.504 nan 8.210 nan 0.000 0.451 121 L N 7.498 128.816 121.223 0.159 0.000 2.307 121 L HA 0.645 5.027 4.340 0.070 0.000 0.284 121 L C 0.034 176.978 176.870 0.124 0.000 1.023 121 L CA 0.261 55.176 54.840 0.125 0.000 0.810 121 L CB 1.698 43.839 42.059 0.136 0.000 1.231 121 L HN 0.697 nan 8.230 nan 0.000 0.423 122 T N 2.842 117.477 114.554 0.134 0.000 2.887 122 T HA 0.752 5.144 4.350 0.070 0.000 0.288 122 T C -0.392 174.407 174.700 0.165 0.000 1.021 122 T CA -0.766 61.410 62.100 0.127 0.000 1.000 122 T CB 1.221 70.151 68.868 0.104 0.000 1.034 122 T HN 0.619 nan 8.240 nan 0.000 0.467 123 M N 2.266 121.953 119.600 0.146 0.000 2.327 123 M HA 0.460 4.982 4.480 0.070 0.000 0.298 123 M C -0.933 175.438 176.300 0.118 0.000 1.065 123 M CA -0.576 54.823 55.300 0.164 0.000 0.916 123 M CB 2.847 35.547 32.600 0.166 0.000 1.630 123 M HN 0.712 nan 8.290 nan 0.000 0.442 124 T N 1.964 116.576 114.554 0.096 0.000 2.861 124 T HA 0.833 5.224 4.350 0.070 0.000 0.287 124 T C -1.127 173.594 174.700 0.035 0.000 1.003 124 T CA -0.722 61.410 62.100 0.053 0.000 0.977 124 T CB 1.843 70.731 68.868 0.033 0.000 0.996 124 T HN 0.718 nan 8.240 nan 0.000 0.448 125 A N 3.400 126.231 122.820 0.018 0.000 2.381 125 A HA 0.694 5.056 4.320 0.070 0.000 0.299 125 A C 0.659 178.240 177.584 -0.006 0.000 1.049 125 A CA -0.465 51.574 52.037 0.002 0.000 0.715 125 A CB 0.689 19.687 19.000 -0.004 0.000 1.222 125 A HN 1.022 nan 8.150 nan 0.000 0.428 126 D N 1.744 122.137 120.400 -0.011 0.000 4.186 126 D HA -0.436 4.245 4.640 0.070 0.000 0.245 126 D C 0.706 177.001 176.300 -0.009 0.000 0.660 126 D CA 2.611 56.603 54.000 -0.013 0.000 0.950 126 D CB -0.948 39.843 40.800 -0.014 0.000 0.415 126 D HN 0.890 nan 8.370 nan 0.000 0.358 127 D N 0.724 121.119 120.400 -0.007 0.000 2.367 127 D HA 0.420 5.102 4.640 0.070 0.000 0.207 127 D C 1.151 177.452 176.300 0.002 0.000 1.034 127 D CA 0.617 54.615 54.000 -0.004 0.000 0.861 127 D CB 0.174 40.971 40.800 -0.005 0.000 0.943 127 D HN 0.334 nan 8.370 nan 0.000 0.515 128 V N 1.273 121.188 119.914 0.002 0.000 2.432 128 V HA 0.470 4.631 4.120 0.070 0.000 0.275 128 V C -0.086 176.020 176.094 0.020 0.000 1.043 128 V CA -0.650 61.654 62.300 0.006 0.000 0.925 128 V CB 1.444 33.265 31.823 -0.004 0.000 0.985 128 V HN 0.292 nan 8.190 nan 0.000 0.466 129 V N 4.765 124.696 119.914 0.028 0.000 2.409 129 V HA 0.328 4.489 4.120 0.070 0.000 0.291 129 V C 0.008 176.138 176.094 0.060 0.000 1.020 129 V CA -0.564 61.763 62.300 0.045 0.000 0.848 129 V CB 1.610 33.457 31.823 0.039 0.000 0.990 129 V HN 1.016 nan 8.190 nan 0.000 0.430 130 C N 4.952 124.305 119.300 0.089 0.000 2.330 130 C HA 0.768 5.270 4.460 0.070 0.000 0.344 130 C C 0.566 175.615 174.990 0.098 0.000 1.273 130 C CA 0.109 59.198 59.018 0.117 0.000 1.879 130 C CB 0.205 28.071 27.740 0.210 0.000 2.376 130 C HN 0.955 nan 8.230 nan 0.000 0.534 131 T N 5.882 120.479 114.554 0.072 0.000 2.807 131 T HA 0.473 4.865 4.350 0.070 0.000 0.279 131 T C -0.907 173.802 174.700 0.014 0.000 0.993 131 T CA -0.493 61.638 62.100 0.051 0.000 0.970 131 T CB 1.051 69.941 68.868 0.037 0.000 0.950 131 T HN 0.729 nan 8.240 nan 0.000 0.441 132 K N 2.053 122.460 120.400 0.012 0.000 2.443 132 K HA 0.685 5.047 4.320 0.070 0.000 0.252 132 K C -1.273 175.261 176.600 -0.111 0.000 0.933 132 K CA -0.832 55.388 56.287 -0.112 0.000 0.792 132 K CB 2.509 34.933 32.500 -0.127 0.000 1.185 132 K HN 0.301 nan 8.250 nan 0.000 0.425 133 V N 3.882 123.637 119.914 -0.266 0.000 2.495 133 V HA 0.541 4.703 4.120 0.070 0.000 0.298 133 V C -0.875 175.033 176.094 -0.309 0.000 1.031 133 V CA -0.776 61.449 62.300 -0.126 0.000 0.871 133 V CB 0.775 32.567 31.823 -0.051 0.000 0.988 133 V HN 0.554 nan 8.190 nan 0.000 0.432 134 F N 2.758 122.735 119.950 0.045 0.000 2.579 134 F HA 0.792 5.363 4.527 0.073 0.000 0.324 134 F C 0.017 175.995 175.800 0.297 0.000 1.058 134 F CA -0.933 57.160 58.000 0.155 0.000 0.944 134 F CB 2.094 41.194 39.000 0.167 0.000 1.245 134 F HN 0.314 nan 8.300 nan 0.000 0.477 135 V N 2.006 122.230 119.914 0.517 0.000 3.001 135 V HA 0.572 4.733 4.120 0.070 0.000 0.314 135 V C -0.465 175.787 176.094 0.263 0.000 1.099 135 V CA -1.027 61.517 62.300 0.406 0.000 0.989 135 V CB 2.237 34.170 31.823 0.185 0.000 1.040 135 V HN 0.703 nan 8.190 nan 0.000 0.434 136 R N 2.226 122.656 120.500 -0.117 0.000 2.643 136 R HA 0.447 4.829 4.340 0.070 0.000 0.270 136 R C 0.447 176.627 176.300 -0.201 0.000 1.061 136 R CA 0.597 56.400 56.100 -0.494 0.000 1.107 136 R CB 0.399 30.336 30.300 -0.605 0.000 0.999 136 R HN 0.954 nan 8.270 nan 0.000 0.460 137 E N 0.000 120.082 120.200 -0.196 0.000 2.725 137 E HA 0.000 4.392 4.350 0.070 0.000 0.291 137 E CA 0.000 56.352 56.400 -0.081 0.000 0.976 137 E CB 0.000 29.668 29.700 -0.054 0.000 0.812 137 E HN 0.000 nan 8.360 nan 0.000 0.440