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 1gu1_1_L DATA FIRST_RESID 2 DATA SEQUENCE RSLANAPIMI LNGPNLNLLG QRQPEIYGSD TLADVEALCV KAAAAHGGTV DATA SEQUENCE DFRQSNHEGE LVDWIHEARL NHCGIVINPA AYSHTSVAIL DALNTCDGLP DATA SEQUENCE VVEVHISNIH QREPFRHHSY VSQRADGVVA GCGVQGYVFG VERIAALAG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.307 176.300 0.012 0.000 0.893 2 R CA 0.000 56.107 56.100 0.011 0.000 0.921 2 R CB 0.000 30.305 30.300 0.009 0.000 0.687 3 S N 1.132 116.838 115.700 0.009 0.000 2.652 3 S HA 0.299 4.768 4.470 -0.001 0.000 0.270 3 S C 0.989 175.597 174.600 0.013 0.000 1.243 3 S CA -0.743 57.464 58.200 0.012 0.000 0.999 3 S CB 0.985 64.192 63.200 0.013 0.000 0.973 3 S HN 0.491 nan 8.310 nan 0.000 0.544 4 L N 1.387 122.621 121.223 0.019 0.000 2.131 4 L HA 0.026 4.366 4.340 -0.001 0.000 0.210 4 L C 2.813 179.697 176.870 0.023 0.000 1.092 4 L CA 2.090 56.945 54.840 0.025 0.000 0.759 4 L CB -1.357 40.726 42.059 0.041 0.000 0.903 4 L HN 0.979 nan 8.230 nan 0.000 0.435 5 A N -0.765 122.068 122.820 0.022 0.000 1.969 5 A HA -0.154 4.166 4.320 -0.001 0.000 0.218 5 A C 2.053 179.638 177.584 0.002 0.000 1.169 5 A CA 1.637 53.683 52.037 0.015 0.000 0.635 5 A CB -0.408 18.601 19.000 0.016 0.000 0.810 5 A HN 0.470 nan 8.150 nan 0.000 0.445 6 N N -0.489 118.209 118.700 -0.003 0.000 2.424 6 N HA 0.277 5.017 4.740 -0.001 0.000 0.178 6 N C 0.169 175.659 175.510 -0.033 0.000 1.060 6 N CA 1.049 54.090 53.050 -0.014 0.000 0.901 6 N CB 0.267 38.749 38.487 -0.010 0.000 0.979 6 N HN 0.492 nan 8.380 nan 0.000 0.451 7 A N 0.491 123.289 122.820 -0.036 0.000 2.589 7 A HA 0.548 4.867 4.320 -0.001 0.000 0.296 7 A C -2.799 174.745 177.584 -0.067 0.000 1.062 7 A CA -1.130 50.858 52.037 -0.082 0.000 0.686 7 A CB 1.533 20.480 19.000 -0.089 0.000 1.282 7 A HN -0.189 nan 8.150 nan 0.000 0.404 8 P HA 0.352 nan 4.420 nan 0.000 0.272 8 P C -0.564 176.791 177.300 0.092 0.000 1.230 8 P CA 0.090 63.179 63.100 -0.019 0.000 0.788 8 P CB 0.443 32.122 31.700 -0.035 0.000 0.949 9 I N 1.613 122.256 120.570 0.122 0.000 2.371 9 I HA 0.183 4.352 4.170 -0.001 0.000 0.290 9 I C 0.988 177.207 176.117 0.171 0.000 1.028 9 I CA -0.587 60.795 61.300 0.136 0.000 1.345 9 I CB 0.568 38.624 38.000 0.092 0.000 1.407 9 I HN 0.255 nan 8.210 nan 0.000 0.501 10 M N 8.405 128.074 119.600 0.115 0.000 2.146 10 M HA 0.412 4.892 4.480 -0.001 0.000 0.357 10 M C -0.836 175.435 176.300 -0.049 0.000 1.261 10 M CA 0.370 55.638 55.300 -0.053 0.000 1.106 10 M CB 0.248 32.656 32.600 -0.320 0.000 1.612 10 M HN 0.346 nan 8.290 nan 0.000 0.470 11 I N 7.509 128.031 120.570 -0.081 0.000 2.390 11 I HA 0.307 4.477 4.170 -0.001 0.000 0.283 11 I C -1.189 174.735 176.117 -0.320 0.000 1.016 11 I CA -0.485 60.729 61.300 -0.143 0.000 1.151 11 I CB 0.529 38.490 38.000 -0.066 0.000 1.293 11 I HN 0.609 nan 8.210 nan 0.000 0.458 12 L N 6.500 127.614 121.223 -0.181 0.000 2.317 12 L HA 0.548 4.888 4.340 -0.001 0.000 0.281 12 L C -0.235 176.582 176.870 -0.088 0.000 1.024 12 L CA -0.588 54.187 54.840 -0.109 0.000 0.810 12 L CB 1.329 43.403 42.059 0.025 0.000 1.240 12 L HN 0.547 nan 8.230 nan 0.000 0.427 13 N N 1.631 120.298 118.700 -0.055 0.000 2.346 13 N HA 0.370 5.110 4.740 -0.001 0.000 0.289 13 N C -0.166 175.374 175.510 0.049 0.000 1.027 13 N CA -0.311 52.733 53.050 -0.009 0.000 0.864 13 N CB 2.673 41.129 38.487 -0.051 0.000 1.370 13 N HN 0.773 nan 8.380 nan 0.000 0.481 14 G N 1.523 110.343 108.800 0.032 0.000 2.516 14 G HA2 0.306 4.265 3.960 -0.001 0.000 0.276 14 G HA3 0.306 4.265 3.960 -0.001 0.000 0.276 14 G C -2.455 172.411 174.900 -0.056 0.000 1.390 14 G CA -0.800 44.312 45.100 0.019 0.000 1.050 14 G HN 0.272 nan 8.290 nan 0.000 0.519 15 P HA 0.044 nan 4.420 nan 0.000 0.268 15 P C -0.120 177.082 177.300 -0.164 0.000 1.205 15 P CA 0.141 63.110 63.100 -0.218 0.000 0.771 15 P CB 0.812 32.258 31.700 -0.425 0.000 0.858 16 N N 0.069 118.693 118.700 -0.126 0.000 2.967 16 N HA -0.170 4.570 4.740 -0.001 0.000 0.218 16 N C 1.091 176.535 175.510 -0.110 0.000 0.870 16 N CA 0.995 53.979 53.050 -0.111 0.000 1.030 16 N CB -1.714 36.702 38.487 -0.119 0.000 1.027 16 N HN 0.404 nan 8.380 nan 0.000 0.603 17 L N 2.036 123.203 121.223 -0.093 0.000 2.456 17 L HA -0.072 4.268 4.340 -0.001 0.000 0.224 17 L C 2.116 178.966 176.870 -0.033 0.000 1.148 17 L CA 1.179 55.974 54.840 -0.076 0.000 0.825 17 L CB -0.446 41.599 42.059 -0.023 0.000 0.937 17 L HN 0.356 nan 8.230 nan 0.000 0.450 18 N N 1.054 119.744 118.700 -0.017 0.000 2.364 18 N HA -0.197 4.542 4.740 -0.001 0.000 0.183 18 N C 1.387 176.888 175.510 -0.014 0.000 1.022 18 N CA 1.227 54.279 53.050 0.004 0.000 0.883 18 N CB -0.328 38.165 38.487 0.011 0.000 0.965 18 N HN 0.427 nan 8.380 nan 0.000 0.438 19 L N 0.417 121.616 121.223 -0.040 0.000 2.653 19 L HA 0.268 4.608 4.340 -0.001 0.000 0.231 19 L C 0.420 177.258 176.870 -0.052 0.000 1.153 19 L CA -0.648 54.167 54.840 -0.041 0.000 0.933 19 L CB -0.226 41.808 42.059 -0.043 0.000 1.175 19 L HN 0.041 nan 8.230 nan 0.000 0.473 20 L N 1.372 122.557 121.223 -0.063 0.000 2.540 20 L HA 0.231 4.571 4.340 -0.001 0.000 0.276 20 L C 1.232 178.095 176.870 -0.010 0.000 1.212 20 L CA 1.462 56.267 54.840 -0.059 0.000 0.893 20 L CB 0.426 42.463 42.059 -0.037 0.000 1.138 20 L HN 0.352 nan 8.230 nan 0.000 0.491 21 G N 2.694 111.505 108.800 0.019 0.000 2.217 21 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.246 21 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.246 21 G C 0.819 175.734 174.900 0.024 0.000 0.990 21 G CA 0.503 45.621 45.100 0.030 0.000 0.627 21 G HN 0.642 nan 8.290 nan 0.000 0.522 22 Q N -0.132 119.677 119.800 0.015 0.000 2.425 22 Q HA 0.219 4.559 4.340 -0.001 0.000 0.204 22 Q C 1.213 177.227 176.000 0.024 0.000 0.933 22 Q CA 1.052 56.863 55.803 0.014 0.000 0.939 22 Q CB 0.301 29.041 28.738 0.003 0.000 1.044 22 Q HN 0.855 nan 8.270 nan 0.000 0.513 23 R N -2.155 118.370 120.500 0.042 0.000 2.741 23 R HA 0.166 4.505 4.340 -0.001 0.000 0.276 23 R C -1.213 175.147 176.300 0.100 0.000 1.028 23 R CA -0.960 55.173 56.100 0.056 0.000 0.865 23 R CB 0.371 30.698 30.300 0.046 0.000 1.268 23 R HN -0.251 nan 8.270 nan 0.000 0.475 24 Q N -0.380 119.478 119.800 0.097 0.000 2.439 24 Q HA -0.100 4.240 4.340 -0.001 0.000 0.325 24 Q C -1.590 174.483 176.000 0.123 0.000 1.372 24 Q CA 1.008 56.883 55.803 0.120 0.000 0.909 24 Q CB -0.881 27.984 28.738 0.212 0.000 1.167 24 Q HN 0.645 nan 8.270 nan 0.000 0.418 25 P HA -0.172 nan 4.420 nan 0.000 0.220 25 P C 0.759 178.081 177.300 0.036 0.000 1.148 25 P CA 1.364 64.505 63.100 0.069 0.000 0.803 25 P CB 0.256 31.984 31.700 0.046 0.000 0.782 26 E N 0.105 120.314 120.200 0.014 0.000 2.110 26 E HA -0.109 4.241 4.350 -0.001 0.000 0.193 26 E C 2.158 178.723 176.600 -0.059 0.000 0.988 26 E CA 1.051 57.442 56.400 -0.015 0.000 0.804 26 E CB -1.097 28.593 29.700 -0.016 0.000 0.745 26 E HN 0.333 nan 8.360 nan 0.000 0.458 27 I N -1.272 119.237 120.570 -0.101 0.000 2.512 27 I HA -0.087 4.083 4.170 -0.001 0.000 0.247 27 I C 1.372 177.257 176.117 -0.386 0.000 1.094 27 I CA 0.827 61.952 61.300 -0.293 0.000 1.427 27 I CB 0.063 37.799 38.000 -0.439 0.000 1.149 27 I HN 0.026 nan 8.210 nan 0.000 0.438 28 Y N 0.855 121.175 120.300 0.033 0.000 2.458 28 Y HA 0.405 4.955 4.550 -0.000 0.000 0.256 28 Y C 1.214 177.138 175.900 0.040 0.000 1.159 28 Y CA 0.191 58.318 58.100 0.044 0.000 1.261 28 Y CB 0.540 39.029 38.460 0.047 0.000 1.119 28 Y HN 0.228 nan 8.280 nan 0.000 0.524 29 G N 0.058 108.942 108.800 0.139 0.000 2.757 29 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.638 29 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.638 29 G C 0.341 175.293 174.900 0.086 0.000 1.344 29 G CA -0.145 45.011 45.100 0.093 0.000 0.855 29 G HN 0.102 nan 8.290 nan 0.000 0.537 30 S N 0.211 115.943 115.700 0.053 0.000 2.539 30 S HA 0.239 4.709 4.470 -0.001 0.000 0.221 30 S C 0.278 174.893 174.600 0.024 0.000 0.987 30 S CA 0.153 58.376 58.200 0.037 0.000 0.929 30 S CB 0.280 63.495 63.200 0.025 0.000 0.832 30 S HN 0.621 nan 8.310 nan 0.000 0.492 31 D N 3.505 123.919 120.400 0.024 0.000 2.345 31 D HA 0.233 4.873 4.640 -0.001 0.000 0.247 31 D C 0.723 177.021 176.300 -0.004 0.000 1.108 31 D CA 0.324 54.324 54.000 0.001 0.000 0.894 31 D CB 1.264 42.058 40.800 -0.009 0.000 1.203 31 D HN 0.286 nan 8.370 nan 0.000 0.430 32 T N -1.047 113.491 114.554 -0.027 0.000 2.824 32 T HA 0.144 4.494 4.350 -0.001 0.000 0.277 32 T C 1.316 175.984 174.700 -0.054 0.000 0.975 32 T CA -0.780 61.301 62.100 -0.031 0.000 0.966 32 T CB 0.794 69.640 68.868 -0.036 0.000 1.054 32 T HN 0.069 nan 8.240 nan 0.000 0.533 33 L N 0.983 122.185 121.223 -0.036 0.000 2.131 33 L HA 0.117 4.456 4.340 -0.001 0.000 0.210 33 L C 2.809 179.578 176.870 -0.168 0.000 1.092 33 L CA 2.075 56.899 54.840 -0.027 0.000 0.759 33 L CB -1.547 40.559 42.059 0.079 0.000 0.903 33 L HN 0.955 nan 8.230 nan 0.000 0.435 34 A N -1.067 121.662 122.820 -0.152 0.000 1.930 34 A HA -0.198 4.122 4.320 -0.001 0.000 0.217 34 A C 1.989 179.429 177.584 -0.239 0.000 1.175 34 A CA 1.757 53.664 52.037 -0.216 0.000 0.627 34 A CB -0.586 18.337 19.000 -0.128 0.000 0.815 34 A HN 0.449 nan 8.150 nan 0.000 0.443 35 D N -0.146 120.153 120.400 -0.169 0.000 2.117 35 D HA -0.103 4.537 4.640 -0.001 0.000 0.197 35 D C 2.083 178.265 176.300 -0.198 0.000 0.987 35 D CA 1.460 55.371 54.000 -0.147 0.000 0.829 35 D CB -0.391 40.354 40.800 -0.091 0.000 0.961 35 D HN 0.240 nan 8.370 nan 0.000 0.460 36 V N 1.156 120.922 119.914 -0.247 0.000 2.343 36 V HA -0.221 3.899 4.120 -0.001 0.000 0.247 36 V C 2.496 178.328 176.094 -0.435 0.000 1.051 36 V CA 1.738 63.852 62.300 -0.311 0.000 1.036 36 V CB -0.498 31.101 31.823 -0.374 0.000 0.654 36 V HN 0.215 nan 8.190 nan 0.000 0.451 37 E N 0.503 120.206 120.200 -0.829 0.000 2.097 37 E HA -0.276 4.074 4.350 -0.001 0.000 0.196 37 E C 2.192 178.525 176.600 -0.446 0.000 1.000 37 E CA 1.644 57.399 56.400 -1.075 0.000 0.804 37 E CB -0.256 28.586 29.700 -1.430 0.000 0.740 37 E HN 0.569 nan 8.360 nan 0.000 0.454 38 A N 0.887 123.520 122.820 -0.311 0.000 1.930 38 A HA -0.125 4.195 4.320 -0.001 0.000 0.217 38 A C 2.216 179.731 177.584 -0.115 0.000 1.175 38 A CA 1.049 52.982 52.037 -0.174 0.000 0.627 38 A CB -0.601 18.316 19.000 -0.138 0.000 0.815 38 A HN 0.327 nan 8.150 nan 0.000 0.443 39 L N -0.754 120.400 121.223 -0.115 0.000 2.042 39 L HA -0.281 4.059 4.340 -0.001 0.000 0.210 39 L C 2.769 179.629 176.870 -0.017 0.000 1.076 39 L CA 1.478 56.285 54.840 -0.056 0.000 0.749 39 L CB -0.721 41.306 42.059 -0.054 0.000 0.893 39 L HN 0.506 nan 8.230 nan 0.000 0.432 40 C N -1.132 118.158 119.300 -0.018 0.000 2.436 40 C HA -0.142 4.317 4.460 -0.001 0.000 0.277 40 C C 2.816 177.835 174.990 0.050 0.000 1.241 40 C CA 0.481 59.534 59.018 0.058 0.000 1.721 40 C CB -0.594 27.229 27.740 0.138 0.000 2.043 40 C HN 0.346 nan 8.230 nan 0.000 0.472 41 V N 1.300 121.215 119.914 0.001 0.000 2.332 41 V HA -0.278 3.842 4.120 -0.001 0.000 0.248 41 V C 2.526 178.629 176.094 0.016 0.000 1.055 41 V CA 2.385 64.687 62.300 0.003 0.000 1.038 41 V CB -0.673 31.127 31.823 -0.038 0.000 0.651 41 V HN 0.621 nan 8.190 nan 0.000 0.450 42 K N 0.038 120.441 120.400 0.006 0.000 2.062 42 K HA -0.099 4.221 4.320 -0.001 0.000 0.205 42 K C 2.171 178.797 176.600 0.044 0.000 1.051 42 K CA 1.358 57.654 56.287 0.014 0.000 0.941 42 K CB -0.287 32.213 32.500 -0.001 0.000 0.719 42 K HN 0.405 nan 8.250 nan 0.000 0.440 43 A N 1.140 124.001 122.820 0.068 0.000 1.898 43 A HA -0.058 4.262 4.320 -0.001 0.000 0.216 43 A C 2.345 180.041 177.584 0.187 0.000 1.181 43 A CA 1.738 53.850 52.037 0.125 0.000 0.620 43 A CB -0.824 18.256 19.000 0.133 0.000 0.819 43 A HN 0.474 nan 8.150 nan 0.000 0.442 44 A N -0.177 122.731 122.820 0.147 0.000 1.933 44 A HA 0.180 4.500 4.320 -0.001 0.000 0.218 44 A C 2.454 180.122 177.584 0.141 0.000 1.175 44 A CA 1.963 54.095 52.037 0.158 0.000 0.628 44 A CB -0.902 18.160 19.000 0.104 0.000 0.814 44 A HN 1.043 nan 8.150 nan 0.000 0.444 45 A N -0.188 122.681 122.820 0.081 0.000 1.969 45 A HA 0.218 4.538 4.320 -0.001 0.000 0.218 45 A C 2.414 180.008 177.584 0.016 0.000 1.169 45 A CA 1.730 53.793 52.037 0.042 0.000 0.635 45 A CB -0.854 18.158 19.000 0.020 0.000 0.810 45 A HN 1.049 nan 8.150 nan 0.000 0.445 46 A N -1.234 121.580 122.820 -0.010 0.000 2.024 46 A HA -0.180 4.140 4.320 -0.001 0.000 0.220 46 A C 1.769 179.201 177.584 -0.253 0.000 1.164 46 A CA 1.425 53.383 52.037 -0.132 0.000 0.643 46 A CB -0.735 18.161 19.000 -0.173 0.000 0.806 46 A HN 0.688 nan 8.150 nan 0.000 0.451 47 H N -1.546 117.538 119.070 0.024 0.000 2.549 47 H HA 0.275 4.831 4.556 -0.001 0.000 0.279 47 H C 1.453 176.792 175.328 0.018 0.000 1.018 47 H CA 0.476 56.537 56.048 0.023 0.000 1.175 47 H CB 0.113 29.893 29.762 0.029 0.000 1.485 47 H HN 0.622 nan 8.280 nan 0.000 0.543 48 G N 1.022 109.871 108.800 0.082 0.000 2.147 48 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.244 48 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.244 48 G C 0.581 175.517 174.900 0.060 0.000 1.005 48 G CA 0.264 45.396 45.100 0.054 0.000 0.713 48 G HN 0.710 nan 8.290 nan 0.000 0.515 49 G N -1.460 107.388 108.800 0.080 0.000 2.932 49 G HA2 1.003 4.963 3.960 -0.001 0.000 0.283 49 G HA3 1.003 4.963 3.960 -0.001 0.000 0.283 49 G C -0.101 174.830 174.900 0.052 0.000 1.336 49 G CA 0.531 45.668 45.100 0.063 0.000 1.056 49 G HN 1.381 nan 8.290 nan 0.000 0.522 50 T N -3.050 111.530 114.554 0.044 0.000 2.883 50 T HA 0.721 5.071 4.350 -0.001 0.000 0.296 50 T C -0.559 174.176 174.700 0.059 0.000 1.117 50 T CA -0.395 61.729 62.100 0.039 0.000 1.006 50 T CB 1.364 70.243 68.868 0.018 0.000 1.191 50 T HN 1.581 nan 8.240 nan 0.000 0.508 51 V N -1.497 118.458 119.914 0.067 0.000 2.914 51 V HA 0.844 4.964 4.120 -0.001 0.000 0.314 51 V C -1.608 174.550 176.094 0.107 0.000 1.084 51 V CA -0.834 61.529 62.300 0.106 0.000 0.963 51 V CB 2.015 33.923 31.823 0.141 0.000 1.025 51 V HN 1.028 nan 8.190 nan 0.000 0.432 52 D N 2.640 123.119 120.400 0.132 0.000 2.446 52 D HA 0.360 4.999 4.640 -0.001 0.000 0.251 52 D C -1.411 174.931 176.300 0.069 0.000 1.137 52 D CA -0.262 53.799 54.000 0.101 0.000 0.890 52 D CB 1.087 41.989 40.800 0.169 0.000 1.071 52 D HN 0.591 nan 8.370 nan 0.000 0.528 53 F N 4.036 123.942 119.950 -0.073 0.000 2.405 53 F HA 0.507 5.033 4.527 -0.001 0.000 0.355 53 F C 0.012 175.737 175.800 -0.124 0.000 1.121 53 F CA -0.396 57.556 58.000 -0.079 0.000 1.112 53 F CB 0.548 39.511 39.000 -0.063 0.000 1.126 53 F HN 0.150 nan 8.300 nan 0.000 0.481 54 R N 4.153 124.492 120.500 -0.268 0.000 2.774 54 R HA 0.417 4.757 4.340 -0.001 0.000 0.272 54 R C -1.602 174.656 176.300 -0.069 0.000 1.000 54 R CA -1.211 54.765 56.100 -0.207 0.000 0.906 54 R CB 2.297 32.218 30.300 -0.632 0.000 1.227 54 R HN 0.491 nan 8.270 nan 0.000 0.468 55 Q N 1.416 121.313 119.800 0.161 0.000 2.359 55 Q HA 0.485 4.825 4.340 -0.001 0.000 0.274 55 Q C -1.773 174.441 176.000 0.356 0.000 1.074 55 Q CA -0.281 55.651 55.803 0.215 0.000 0.810 55 Q CB 2.731 31.545 28.738 0.126 0.000 1.342 55 Q HN 0.632 nan 8.270 nan 0.000 0.427 56 S N 2.580 118.426 115.700 0.243 0.000 2.541 56 S HA 0.483 4.952 4.470 -0.001 0.000 0.271 56 S C -0.481 174.131 174.600 0.020 0.000 1.133 56 S CA -0.490 57.783 58.200 0.122 0.000 0.876 56 S CB 0.967 64.106 63.200 -0.102 0.000 1.105 56 S HN 0.666 nan 8.310 nan 0.000 0.470 57 N N 1.910 120.553 118.700 -0.096 0.000 2.336 57 N HA 0.121 4.861 4.740 -0.001 0.000 0.189 57 N C -0.680 174.692 175.510 -0.229 0.000 1.113 57 N CA 0.336 53.257 53.050 -0.216 0.000 0.858 57 N CB -0.032 38.254 38.487 -0.335 0.000 0.970 57 N HN 0.574 nan 8.380 nan 0.000 0.471 58 H N 0.183 119.288 119.070 0.058 0.000 2.511 58 H HA 0.113 4.670 4.556 0.001 0.000 0.328 58 H C 0.831 176.079 175.328 -0.134 0.000 1.044 58 H CA -0.297 55.745 56.048 -0.010 0.000 1.212 58 H CB 2.171 31.857 29.762 -0.126 0.000 1.428 58 H HN 0.173 nan 8.280 nan 0.000 0.483 59 E N 3.216 123.283 120.200 -0.222 0.000 2.070 59 E HA -0.153 4.197 4.350 -0.001 0.000 0.197 59 E C 1.934 178.328 176.600 -0.343 0.000 1.004 59 E CA 1.446 57.504 56.400 -0.571 0.000 0.805 59 E CB -0.090 29.105 29.700 -0.841 0.000 0.744 59 E HN 0.894 nan 8.360 nan 0.000 0.451 60 G N 0.460 109.110 108.800 -0.250 0.000 2.422 60 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.218 60 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.218 60 G C 1.392 176.107 174.900 -0.310 0.000 1.140 60 G CA 0.752 45.708 45.100 -0.239 0.000 0.775 60 G HN 0.395 nan 8.290 nan 0.000 0.545 61 E N -0.053 119.929 120.200 -0.364 0.000 2.106 61 E HA -0.033 4.317 4.350 -0.001 0.000 0.192 61 E C 2.416 178.502 176.600 -0.858 0.000 0.984 61 E CA 0.384 56.392 56.400 -0.654 0.000 0.806 61 E CB -0.159 29.119 29.700 -0.703 0.000 0.750 61 E HN 0.457 nan 8.360 nan 0.000 0.458 62 L N 0.067 120.970 121.223 -0.533 0.000 2.056 62 L HA -0.167 4.172 4.340 -0.001 0.000 0.207 62 L C 2.494 179.221 176.870 -0.238 0.000 1.078 62 L CA 0.627 55.291 54.840 -0.294 0.000 0.749 62 L CB -0.354 41.626 42.059 -0.131 0.000 0.901 62 L HN 0.089 nan 8.230 nan 0.000 0.433 63 V N -0.098 119.633 119.914 -0.305 0.000 2.287 63 V HA -0.329 3.791 4.120 -0.001 0.000 0.248 63 V C 2.172 177.938 176.094 -0.547 0.000 1.053 63 V CA 2.049 64.120 62.300 -0.382 0.000 1.027 63 V CB -0.514 31.102 31.823 -0.345 0.000 0.646 63 V HN 0.445 nan 8.190 nan 0.000 0.447 64 D N -1.139 119.014 120.400 -0.412 0.000 2.123 64 D HA -0.193 4.446 4.640 -0.001 0.000 0.196 64 D C 1.913 178.213 176.300 -0.001 0.000 0.992 64 D CA 1.251 55.108 54.000 -0.238 0.000 0.833 64 D CB -0.233 40.457 40.800 -0.182 0.000 0.954 64 D HN 0.545 nan 8.370 nan 0.000 0.455 65 W N 0.797 122.010 121.300 -0.145 0.000 2.436 65 W HA 0.134 4.794 4.660 -0.001 0.000 0.284 65 W C 2.286 178.726 176.519 -0.132 0.000 1.225 65 W CA -0.218 57.058 57.345 -0.115 0.000 1.271 65 W CB -0.953 28.443 29.460 -0.106 0.000 1.114 65 W HN 0.022 nan 8.180 nan 0.000 0.559 66 I N -0.846 119.753 120.570 0.050 0.000 2.315 66 I HA -0.306 3.863 4.170 -0.001 0.000 0.248 66 I C 2.233 178.404 176.117 0.090 0.000 1.117 66 I CA 1.465 62.774 61.300 0.015 0.000 1.404 66 I CB -0.594 37.387 38.000 -0.032 0.000 1.071 66 I HN 0.030 nan 8.210 nan 0.000 0.419 67 H N -0.237 118.860 119.070 0.045 0.000 2.357 67 H HA -0.185 4.370 4.556 -0.001 0.000 0.301 67 H C 2.206 177.568 175.328 0.057 0.000 1.082 67 H CA 1.183 57.255 56.048 0.040 0.000 1.342 67 H CB 0.115 29.896 29.762 0.032 0.000 1.389 67 H HN 0.364 nan 8.280 nan 0.000 0.511 68 E N 1.069 121.382 120.200 0.189 0.000 2.051 68 E HA -0.193 4.156 4.350 -0.001 0.000 0.192 68 E C 2.457 179.136 176.600 0.133 0.000 0.991 68 E CA 0.849 57.338 56.400 0.148 0.000 0.799 68 E CB -0.064 29.720 29.700 0.139 0.000 0.748 68 E HN 0.447 nan 8.360 nan 0.000 0.449 69 A N 1.707 124.532 122.820 0.008 0.000 1.908 69 A HA -0.250 4.070 4.320 -0.001 0.000 0.218 69 A C 2.197 179.855 177.584 0.123 0.000 1.181 69 A CA 1.767 53.789 52.037 -0.025 0.000 0.627 69 A CB -0.718 18.194 19.000 -0.147 0.000 0.818 69 A HN 0.305 nan 8.150 nan 0.000 0.445 70 R N -0.416 120.145 120.500 0.103 0.000 2.119 70 R HA -0.153 4.187 4.340 -0.001 0.000 0.246 70 R C 1.719 178.074 176.300 0.092 0.000 1.146 70 R CA 2.056 58.212 56.100 0.093 0.000 0.962 70 R CB -0.341 30.016 30.300 0.094 0.000 0.863 70 R HN 0.545 nan 8.270 nan 0.000 0.442 71 L N -0.484 120.804 121.223 0.108 0.000 2.354 71 L HA 0.069 4.409 4.340 -0.001 0.000 0.212 71 L C 1.278 178.203 176.870 0.092 0.000 1.091 71 L CA 0.429 55.320 54.840 0.086 0.000 0.828 71 L CB -0.011 42.095 42.059 0.079 0.000 0.973 71 L HN 0.208 nan 8.230 nan 0.000 0.461 72 N N -2.034 116.764 118.700 0.163 0.000 2.181 72 N HA 0.105 4.845 4.740 -0.001 0.000 0.207 72 N C -0.186 175.280 175.510 -0.074 0.000 1.182 72 N CA 0.117 53.212 53.050 0.075 0.000 0.893 72 N CB 0.818 39.371 38.487 0.110 0.000 1.032 72 N HN 0.284 nan 8.380 nan 0.000 0.513 73 H N -1.036 118.043 119.070 0.014 0.000 2.771 73 H HA 0.261 4.817 4.556 -0.001 0.000 0.367 73 H C 1.017 176.353 175.328 0.013 0.000 1.172 73 H CA -0.934 55.120 56.048 0.011 0.000 1.186 73 H CB 1.395 31.162 29.762 0.008 0.000 1.790 73 H HN 0.050 nan 8.280 nan 0.000 0.556 74 C N -0.747 118.626 119.300 0.122 0.000 2.696 74 C HA 0.734 5.194 4.460 -0.001 0.000 0.264 74 C C 0.941 175.970 174.990 0.065 0.000 1.288 74 C CA 0.416 59.474 59.018 0.068 0.000 1.717 74 C CB -1.125 26.638 27.740 0.038 0.000 1.893 74 C HN 0.923 nan 8.230 nan 0.000 0.577 75 G N -0.069 108.781 108.800 0.085 0.000 2.328 75 G HA2 0.497 4.457 3.960 -0.001 0.000 0.295 75 G HA3 0.497 4.457 3.960 -0.001 0.000 0.295 75 G C -1.908 173.021 174.900 0.049 0.000 1.413 75 G CA -0.715 44.417 45.100 0.054 0.000 0.817 75 G HN 0.255 nan 8.290 nan 0.000 0.546 76 I N 0.334 120.917 120.570 0.022 0.000 2.436 76 I HA 0.485 4.655 4.170 -0.001 0.000 0.289 76 I C -0.394 175.721 176.117 -0.003 0.000 1.010 76 I CA -1.145 60.155 61.300 -0.001 0.000 1.098 76 I CB 2.252 40.245 38.000 -0.012 0.000 1.266 76 I HN 0.229 nan 8.210 nan 0.000 0.434 77 V N 7.327 127.238 119.914 -0.005 0.000 2.370 77 V HA 0.482 4.602 4.120 -0.001 0.000 0.283 77 V C -0.290 175.776 176.094 -0.046 0.000 1.023 77 V CA -0.542 61.749 62.300 -0.014 0.000 0.857 77 V CB 1.940 33.784 31.823 0.036 0.000 0.985 77 V HN 0.536 nan 8.190 nan 0.000 0.443 78 I N 4.631 125.148 120.570 -0.089 0.000 2.478 78 I HA 0.503 4.673 4.170 -0.001 0.000 0.287 78 I C -0.793 175.216 176.117 -0.179 0.000 1.042 78 I CA -0.458 60.784 61.300 -0.096 0.000 1.067 78 I CB 1.775 39.740 38.000 -0.059 0.000 1.233 78 I HN 0.583 nan 8.210 nan 0.000 0.431 79 N N 9.470 128.074 118.700 -0.160 0.000 2.589 79 N HA 0.402 5.142 4.740 -0.001 0.000 0.232 79 N C -2.171 173.287 175.510 -0.086 0.000 1.015 79 N CA -2.375 50.553 53.050 -0.203 0.000 0.931 79 N CB 1.375 39.793 38.487 -0.114 0.000 1.150 79 N HN 0.357 nan 8.380 nan 0.000 0.512 80 P HA 0.099 nan 4.420 nan 0.000 0.241 80 P C 0.504 177.811 177.300 0.010 0.000 1.191 80 P CA 0.482 63.585 63.100 0.006 0.000 0.771 80 P CB 0.181 31.893 31.700 0.020 0.000 0.929 81 A N 0.715 123.542 122.820 0.012 0.000 5.584 81 A HA -0.282 4.037 4.320 -0.001 0.000 0.303 81 A C 2.003 179.575 177.584 -0.019 0.000 1.923 81 A CA 1.706 53.755 52.037 0.020 0.000 0.717 81 A CB -2.176 16.794 19.000 -0.051 0.000 1.281 81 A HN 0.304 nan 8.150 nan 0.000 0.379 82 A N -2.320 120.457 122.820 -0.072 0.000 1.940 82 A HA -0.026 4.293 4.320 -0.001 0.000 0.219 82 A C 1.858 179.437 177.584 -0.009 0.000 1.176 82 A CA 2.408 54.445 52.037 -0.000 0.000 0.631 82 A CB -0.951 17.991 19.000 -0.096 0.000 0.814 82 A HN 1.078 nan 8.150 nan 0.000 0.446 83 Y N 0.573 120.875 120.300 0.003 0.000 2.384 83 Y HA -0.208 4.342 4.550 -0.000 0.000 0.289 83 Y C 2.874 178.752 175.900 -0.038 0.000 1.152 83 Y CA 0.484 58.580 58.100 -0.007 0.000 1.258 83 Y CB -0.313 38.133 38.460 -0.023 0.000 0.979 83 Y HN 0.303 nan 8.280 nan 0.000 0.549 84 S N -0.635 115.039 115.700 -0.042 0.000 2.374 84 S HA -0.229 4.240 4.470 -0.001 0.000 0.227 84 S C 1.399 175.902 174.600 -0.161 0.000 1.037 84 S CA 1.588 59.685 58.200 -0.173 0.000 1.024 84 S CB -0.379 62.564 63.200 -0.427 0.000 0.861 84 S HN 0.584 nan 8.310 nan 0.000 0.456 85 H N 0.332 119.534 119.070 0.220 0.000 2.512 85 H HA 0.136 4.692 4.556 -0.000 0.000 0.279 85 H C 2.236 177.789 175.328 0.374 0.000 0.999 85 H CA 1.633 57.821 56.048 0.232 0.000 1.283 85 H CB -0.307 29.588 29.762 0.222 0.000 1.421 85 H HN 0.636 nan 8.280 nan 0.000 0.554 86 T N -3.638 111.173 114.554 0.430 0.000 2.958 86 T HA 0.130 4.479 4.350 -0.001 0.000 0.256 86 T C 0.932 175.756 174.700 0.206 0.000 0.983 86 T CA -0.213 62.112 62.100 0.374 0.000 0.924 86 T CB 0.096 69.127 68.868 0.273 0.000 1.136 86 T HN 0.022 nan 8.240 nan 0.000 0.506 87 S N 1.480 117.276 115.700 0.160 0.000 2.464 87 S HA 0.446 4.915 4.470 -0.001 0.000 0.313 87 S C 1.150 175.607 174.600 -0.239 0.000 1.078 87 S CA -0.603 57.552 58.200 -0.076 0.000 1.096 87 S CB 0.391 63.540 63.200 -0.085 0.000 1.032 87 S HN 0.242 nan 8.310 nan 0.000 0.498 88 V N 5.294 124.932 119.914 -0.461 0.000 2.515 88 V HA -0.117 4.003 4.120 -0.001 0.000 0.250 88 V C 2.634 178.598 176.094 -0.217 0.000 1.058 88 V CA 2.046 64.065 62.300 -0.468 0.000 1.064 88 V CB -1.069 30.478 31.823 -0.461 0.000 0.675 88 V HN 0.889 nan 8.190 nan 0.000 0.461 89 A N 0.124 122.832 122.820 -0.187 0.000 1.902 89 A HA -0.174 4.146 4.320 -0.001 0.000 0.217 89 A C 2.179 179.694 177.584 -0.115 0.000 1.181 89 A CA 1.865 53.819 52.037 -0.138 0.000 0.623 89 A CB -0.477 18.428 19.000 -0.159 0.000 0.818 89 A HN 0.501 nan 8.150 nan 0.000 0.443 90 I N -0.795 119.701 120.570 -0.124 0.000 2.252 90 I HA -0.197 3.973 4.170 -0.001 0.000 0.245 90 I C 2.412 178.508 176.117 -0.035 0.000 1.102 90 I CA 1.022 62.272 61.300 -0.084 0.000 1.385 90 I CB -0.254 37.704 38.000 -0.071 0.000 1.064 90 I HN 0.428 nan 8.210 nan 0.000 0.414 91 L N 1.019 122.229 121.223 -0.023 0.000 1.990 91 L HA -0.280 4.060 4.340 -0.001 0.000 0.213 91 L C 1.948 178.825 176.870 0.010 0.000 1.072 91 L CA 2.113 56.962 54.840 0.016 0.000 0.755 91 L CB -0.913 41.172 42.059 0.044 0.000 0.889 91 L HN 0.181 nan 8.230 nan 0.000 0.432 92 D N -0.104 120.290 120.400 -0.010 0.000 2.149 92 D HA -0.153 4.486 4.640 -0.001 0.000 0.198 92 D C 2.187 178.510 176.300 0.039 0.000 0.990 92 D CA 1.541 55.546 54.000 0.007 0.000 0.839 92 D CB -0.220 40.575 40.800 -0.009 0.000 0.948 92 D HN 0.556 nan 8.370 nan 0.000 0.460 93 A N 0.555 123.397 122.820 0.037 0.000 1.902 93 A HA -0.108 4.212 4.320 -0.001 0.000 0.217 93 A C 2.385 180.019 177.584 0.084 0.000 1.181 93 A CA 0.849 52.942 52.037 0.093 0.000 0.623 93 A CB -0.746 18.236 19.000 -0.031 0.000 0.818 93 A HN 0.213 nan 8.150 nan 0.000 0.443 94 L N -0.224 121.023 121.223 0.040 0.000 2.131 94 L HA -0.174 4.166 4.340 -0.001 0.000 0.210 94 L C 1.993 178.888 176.870 0.043 0.000 1.092 94 L CA 0.988 55.852 54.840 0.039 0.000 0.759 94 L CB -0.607 41.467 42.059 0.025 0.000 0.903 94 L HN 0.338 nan 8.230 nan 0.000 0.435 95 N N -0.395 118.329 118.700 0.041 0.000 2.381 95 N HA -0.134 4.606 4.740 -0.001 0.000 0.182 95 N C 1.894 177.424 175.510 0.034 0.000 1.025 95 N CA 1.689 54.760 53.050 0.035 0.000 0.888 95 N CB -0.299 38.207 38.487 0.032 0.000 0.965 95 N HN 0.449 nan 8.380 nan 0.000 0.438 96 T N -3.039 111.542 114.554 0.044 0.000 3.085 96 T HA -0.000 4.349 4.350 -0.001 0.000 0.263 96 T C 1.289 176.009 174.700 0.034 0.000 1.127 96 T CA 0.221 62.339 62.100 0.030 0.000 1.103 96 T CB -0.634 68.248 68.868 0.023 0.000 0.921 96 T HN 0.085 nan 8.240 nan 0.000 0.510 97 C N 3.689 123.016 119.300 0.045 0.000 3.089 97 C HA 0.262 4.721 4.460 -0.001 0.000 0.548 97 C C 0.371 175.380 174.990 0.032 0.000 1.205 97 C CA -1.639 57.404 59.018 0.043 0.000 1.398 97 C CB -2.223 25.546 27.740 0.048 0.000 1.764 97 C HN 0.497 nan 8.230 nan 0.000 0.638 98 D N 1.143 121.558 120.400 0.025 0.000 2.487 98 D HA 0.220 4.859 4.640 -0.001 0.000 0.243 98 D C 1.318 177.630 176.300 0.020 0.000 1.154 98 D CA 1.658 55.670 54.000 0.020 0.000 0.876 98 D CB 0.712 41.521 40.800 0.015 0.000 1.161 98 D HN 0.731 nan 8.370 nan 0.000 0.478 99 G N 1.892 110.704 108.800 0.019 0.000 2.212 99 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.266 99 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.266 99 G C 0.256 175.168 174.900 0.021 0.000 0.978 99 G CA 0.096 45.207 45.100 0.018 0.000 0.632 99 G HN 0.477 nan 8.290 nan 0.000 0.537 100 L N 2.626 123.864 121.223 0.025 0.000 2.305 100 L HA 0.647 4.987 4.340 -0.001 0.000 0.281 100 L C -1.786 175.098 176.870 0.024 0.000 1.085 100 L CA -2.263 52.594 54.840 0.029 0.000 0.813 100 L CB 0.632 42.713 42.059 0.037 0.000 1.157 100 L HN -0.065 nan 8.230 nan 0.000 0.436 101 P HA 0.202 nan 4.420 nan 0.000 0.271 101 P C -1.339 175.970 177.300 0.015 0.000 1.216 101 P CA -0.086 63.023 63.100 0.015 0.000 0.771 101 P CB 0.974 32.680 31.700 0.011 0.000 0.864 102 V N 4.240 124.161 119.914 0.011 0.000 2.623 102 V HA 0.338 4.458 4.120 -0.001 0.000 0.304 102 V C -0.251 175.842 176.094 -0.001 0.000 1.054 102 V CA -0.641 61.663 62.300 0.006 0.000 0.882 102 V CB 2.489 34.317 31.823 0.008 0.000 1.002 102 V HN 0.213 nan 8.190 nan 0.000 0.424 103 V N 3.747 123.655 119.914 -0.011 0.000 2.483 103 V HA 0.452 4.572 4.120 -0.001 0.000 0.297 103 V C -0.120 175.939 176.094 -0.058 0.000 1.027 103 V CA -0.647 61.641 62.300 -0.020 0.000 0.855 103 V CB 1.852 33.671 31.823 -0.007 0.000 0.995 103 V HN 0.951 nan 8.190 nan 0.000 0.424 104 E N 3.555 123.713 120.200 -0.070 0.000 2.227 104 E HA 0.612 4.962 4.350 -0.001 0.000 0.282 104 E C -1.512 174.958 176.600 -0.215 0.000 1.015 104 E CA -0.361 55.952 56.400 -0.145 0.000 0.823 104 E CB 1.726 31.375 29.700 -0.086 0.000 1.081 104 E HN 0.496 nan 8.360 nan 0.000 0.396 105 V N 5.391 125.070 119.914 -0.393 0.000 2.588 105 V HA 0.293 4.412 4.120 -0.001 0.000 0.304 105 V C -0.833 174.876 176.094 -0.642 0.000 1.042 105 V CA -0.835 61.194 62.300 -0.451 0.000 0.877 105 V CB 1.764 33.220 31.823 -0.612 0.000 0.996 105 V HN 0.699 nan 8.190 nan 0.000 0.425 106 H N 4.829 123.838 119.070 -0.103 0.000 2.589 106 H HA 0.482 5.037 4.556 -0.001 0.000 0.335 106 H C 0.760 176.088 175.328 -0.000 0.000 1.019 106 H CA -0.501 55.529 56.048 -0.030 0.000 1.213 106 H CB 2.471 32.231 29.762 -0.004 0.000 1.472 106 H HN 0.506 nan 8.280 nan 0.000 0.508 107 I N 1.416 122.092 120.570 0.177 0.000 2.179 107 I HA -0.213 3.957 4.170 -0.001 0.000 0.242 107 I C 1.394 177.571 176.117 0.100 0.000 1.088 107 I CA 1.088 62.496 61.300 0.179 0.000 1.357 107 I CB 0.025 38.232 38.000 0.344 0.000 1.051 107 I HN 0.417 nan 8.210 nan 0.000 0.409 108 S N 1.011 116.751 115.700 0.066 0.000 2.617 108 S HA 0.128 4.598 4.470 -0.001 0.000 0.269 108 S C 0.162 174.748 174.600 -0.024 0.000 1.292 108 S CA -0.735 57.423 58.200 -0.069 0.000 1.010 108 S CB 1.124 64.193 63.200 -0.218 0.000 0.944 108 S HN 0.228 nan 8.310 nan 0.000 0.536 109 N N 1.600 120.266 118.700 -0.057 0.000 2.555 109 N HA 0.117 4.856 4.740 -0.001 0.000 0.244 109 N C 1.152 176.579 175.510 -0.138 0.000 1.114 109 N CA -0.776 52.247 53.050 -0.046 0.000 0.963 109 N CB -0.442 38.044 38.487 -0.002 0.000 1.276 109 N HN 0.779 nan 8.380 nan 0.000 0.510 110 I N 0.238 120.646 120.570 -0.271 0.000 2.423 110 I HA -0.214 3.956 4.170 -0.001 0.000 0.254 110 I C 1.021 176.908 176.117 -0.384 0.000 1.151 110 I CA 1.155 62.236 61.300 -0.365 0.000 1.421 110 I CB -0.337 37.366 38.000 -0.495 0.000 1.079 110 I HN 0.349 nan 8.210 nan 0.000 0.431 111 H N 1.439 120.420 119.070 -0.149 0.000 2.521 111 H HA -0.002 4.553 4.556 -0.000 0.000 0.286 111 H C 1.498 176.660 175.328 -0.278 0.000 1.034 111 H CA 1.103 56.964 56.048 -0.311 0.000 1.278 111 H CB -0.138 29.477 29.762 -0.245 0.000 1.386 111 H HN 0.660 nan 8.280 nan 0.000 0.567 112 Q N 0.355 120.117 119.800 -0.062 0.000 2.360 112 Q HA 0.114 4.454 4.340 -0.001 0.000 0.202 112 Q C 0.717 176.705 176.000 -0.019 0.000 0.915 112 Q CA -0.026 55.754 55.803 -0.037 0.000 0.943 112 Q CB 0.866 29.581 28.738 -0.038 0.000 1.064 112 Q HN 0.365 nan 8.270 nan 0.000 0.511 113 R N 0.486 120.973 120.500 -0.023 0.000 2.601 113 R HA 0.258 4.598 4.340 -0.001 0.000 0.220 113 R C -0.229 175.995 176.300 -0.127 0.000 1.329 113 R CA -0.832 55.212 56.100 -0.095 0.000 1.043 113 R CB 0.376 30.570 30.300 -0.176 0.000 1.807 113 R HN -0.030 nan 8.270 nan 0.000 0.537 114 E N 1.509 121.477 120.200 -0.388 0.000 2.437 114 E HA -0.038 4.312 4.350 -0.001 0.000 0.263 114 E C -1.840 174.252 176.600 -0.847 0.000 1.030 114 E CA -0.729 55.324 56.400 -0.578 0.000 0.934 114 E CB 0.125 29.278 29.700 -0.911 0.000 0.943 114 E HN 0.265 nan 8.360 nan 0.000 0.444 115 P HA -0.171 nan 4.420 nan 0.000 0.218 115 P C 0.762 177.643 177.300 -0.697 0.000 1.148 115 P CA 1.008 63.474 63.100 -1.057 0.000 0.822 115 P CB -0.029 31.413 31.700 -0.430 0.000 0.784 116 F N -0.614 119.111 119.950 -0.375 0.000 2.365 116 F HA 0.008 4.534 4.527 -0.000 0.000 0.300 116 F C 1.675 177.223 175.800 -0.420 0.000 1.090 116 F CA 0.717 58.555 58.000 -0.271 0.000 1.408 116 F CB -1.298 37.598 39.000 -0.173 0.000 1.060 116 F HN -0.224 nan 8.300 nan 0.000 0.534 117 R N -0.220 119.779 120.500 -0.834 0.000 2.275 117 R HA 0.048 4.387 4.340 -0.001 0.000 0.199 117 R C 1.573 177.650 176.300 -0.372 0.000 0.989 117 R CA 0.738 56.268 56.100 -0.949 0.000 1.016 117 R CB -0.705 29.157 30.300 -0.730 0.000 0.918 117 R HN 0.550 nan 8.270 nan 0.000 0.473 118 H N -1.113 117.796 119.070 -0.268 0.000 2.457 118 H HA -0.044 4.512 4.556 -0.001 0.000 0.294 118 H C 0.701 176.049 175.328 0.034 0.000 1.064 118 H CA 0.365 56.352 56.048 -0.101 0.000 1.330 118 H CB 0.160 29.915 29.762 -0.012 0.000 1.395 118 H HN 0.136 nan 8.280 nan 0.000 0.541 119 H N 0.513 119.641 119.070 0.097 0.000 2.457 119 H HA 0.311 4.867 4.556 -0.001 0.000 0.335 119 H C -1.014 174.392 175.328 0.131 0.000 1.115 119 H CA -0.384 55.702 56.048 0.062 0.000 1.219 119 H CB 1.946 31.683 29.762 -0.041 0.000 1.471 119 H HN 0.034 nan 8.280 nan 0.000 0.491 120 S N 4.588 119.895 115.700 -0.656 0.000 2.659 120 S HA 0.188 4.657 4.470 -0.001 0.000 0.312 120 S C 0.166 174.386 174.600 -0.634 0.000 1.114 120 S CA -0.648 57.282 58.200 -0.449 0.000 1.063 120 S CB 0.452 63.580 63.200 -0.120 0.000 0.996 120 S HN 0.635 nan 8.310 nan 0.000 0.478 121 Y N 3.242 123.348 120.300 -0.324 0.000 2.274 121 Y HA -0.130 4.420 4.550 0.000 0.000 0.290 121 Y C 2.368 178.238 175.900 -0.051 0.000 1.145 121 Y CA 1.447 59.494 58.100 -0.088 0.000 1.203 121 Y CB -0.117 38.374 38.460 0.053 0.000 0.984 121 Y HN 0.597 nan 8.280 nan 0.000 0.533 122 V N -1.136 118.832 119.914 0.090 0.000 2.490 122 V HA -0.281 3.839 4.120 -0.001 0.000 0.250 122 V C 2.086 178.205 176.094 0.041 0.000 1.061 122 V CA 2.026 64.362 62.300 0.060 0.000 1.064 122 V CB -0.702 31.142 31.823 0.035 0.000 0.670 122 V HN 0.348 nan 8.190 nan 0.000 0.461 123 S N -0.465 115.248 115.700 0.021 0.000 2.440 123 S HA -0.284 4.186 4.470 -0.001 0.000 0.238 123 S C 1.915 176.538 174.600 0.038 0.000 1.010 123 S CA 1.307 59.524 58.200 0.029 0.000 0.972 123 S CB -0.309 62.904 63.200 0.022 0.000 0.774 123 S HN 0.676 nan 8.310 nan 0.000 0.501 124 Q N 0.190 120.022 119.800 0.053 0.000 2.224 124 Q HA -0.010 4.330 4.340 -0.001 0.000 0.203 124 Q C 2.265 178.301 176.000 0.060 0.000 0.970 124 Q CA 1.060 56.906 55.803 0.072 0.000 0.865 124 Q CB 0.025 28.834 28.738 0.117 0.000 0.922 124 Q HN 0.272 nan 8.270 nan 0.000 0.445 125 R N -0.010 120.522 120.500 0.054 0.000 2.257 125 R HA 0.292 4.632 4.340 -0.001 0.000 0.195 125 R C -0.217 176.102 176.300 0.031 0.000 0.921 125 R CA 0.601 56.727 56.100 0.042 0.000 1.069 125 R CB -0.048 30.278 30.300 0.043 0.000 1.115 125 R HN 0.072 nan 8.270 nan 0.000 0.571 126 A N 1.467 124.304 122.820 0.027 0.000 2.531 126 A HA 0.046 4.366 4.320 -0.001 0.000 0.236 126 A C 0.240 177.835 177.584 0.018 0.000 1.062 126 A CA 0.348 52.395 52.037 0.017 0.000 0.760 126 A CB 0.107 19.113 19.000 0.010 0.000 0.995 126 A HN 0.482 nan 8.150 nan 0.000 0.501 127 D N 1.794 122.202 120.400 0.013 0.000 2.097 127 D HA -0.005 4.635 4.640 -0.001 0.000 0.197 127 D C 1.029 177.336 176.300 0.012 0.000 0.984 127 D CA 1.996 56.004 54.000 0.012 0.000 0.826 127 D CB 0.050 40.855 40.800 0.009 0.000 0.973 127 D HN 0.678 nan 8.370 nan 0.000 0.460 128 G N -0.359 108.447 108.800 0.010 0.000 2.519 128 G HA2 0.510 4.470 3.960 -0.001 0.000 0.307 128 G HA3 0.510 4.470 3.960 -0.001 0.000 0.307 128 G C -1.280 173.630 174.900 0.017 0.000 1.266 128 G CA -0.365 44.743 45.100 0.013 0.000 0.970 128 G HN -0.030 nan 8.290 nan 0.000 0.481 129 V N 1.033 120.967 119.914 0.033 0.000 2.525 129 V HA 0.484 4.604 4.120 -0.001 0.000 0.299 129 V C -0.510 175.629 176.094 0.076 0.000 1.034 129 V CA -0.702 61.630 62.300 0.053 0.000 0.863 129 V CB 1.602 33.478 31.823 0.089 0.000 0.999 129 V HN 0.582 nan 8.190 nan 0.000 0.423 130 V N 3.910 123.865 119.914 0.068 0.000 2.409 130 V HA 0.897 5.017 4.120 -0.001 0.000 0.291 130 V C 0.228 176.395 176.094 0.122 0.000 1.020 130 V CA -0.296 62.066 62.300 0.103 0.000 0.848 130 V CB 1.645 33.542 31.823 0.124 0.000 0.990 130 V HN 1.026 nan 8.190 nan 0.000 0.430 131 A N 3.190 126.104 122.820 0.157 0.000 2.414 131 A HA 0.789 5.109 4.320 -0.001 0.000 0.306 131 A C 0.779 178.438 177.584 0.125 0.000 1.054 131 A CA -0.021 52.117 52.037 0.169 0.000 0.724 131 A CB 1.577 20.686 19.000 0.181 0.000 1.267 131 A HN 2.006 nan 8.150 nan 0.000 0.418 132 G N -0.139 108.718 108.800 0.095 0.000 2.153 132 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.252 132 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.252 132 G C 0.659 175.601 174.900 0.070 0.000 0.994 132 G CA 0.528 45.666 45.100 0.062 0.000 0.698 132 G HN 1.237 nan 8.290 nan 0.000 0.521 133 C N 0.830 120.181 119.300 0.085 0.000 2.780 133 C HA 0.616 5.075 4.460 -0.001 0.000 0.287 133 C C 2.048 177.046 174.990 0.014 0.000 1.288 133 C CA 0.372 59.441 59.018 0.085 0.000 1.713 133 C CB -1.361 26.487 27.740 0.180 0.000 1.955 133 C HN 1.954 nan 8.230 nan 0.000 0.613 134 G N 1.371 110.193 108.800 0.035 0.000 2.601 134 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.252 134 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.252 134 G C 0.743 175.695 174.900 0.086 0.000 1.294 134 G CA 0.509 45.641 45.100 0.053 0.000 0.912 134 G HN 0.975 nan 8.290 nan 0.000 0.574 135 V N -1.591 118.393 119.914 0.116 0.000 2.970 135 V HA 0.016 4.135 4.120 -0.001 0.000 0.260 135 V C 2.440 178.602 176.094 0.114 0.000 1.100 135 V CA 2.844 65.269 62.300 0.209 0.000 1.122 135 V CB -0.435 31.458 31.823 0.117 0.000 0.721 135 V HN 0.875 nan 8.190 nan 0.000 0.483 136 Q N 1.385 121.140 119.800 -0.075 0.000 2.170 136 Q HA -0.096 4.244 4.340 -0.001 0.000 0.203 136 Q C 2.189 177.861 176.000 -0.547 0.000 0.976 136 Q CA 1.933 57.547 55.803 -0.315 0.000 0.858 136 Q CB -0.653 27.841 28.738 -0.405 0.000 0.907 136 Q HN 0.713 nan 8.270 nan 0.000 0.433 137 G N -0.289 108.312 108.800 -0.332 0.000 2.469 137 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.220 137 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.220 137 G C 0.792 175.629 174.900 -0.106 0.000 1.136 137 G CA 1.026 46.000 45.100 -0.210 0.000 0.759 137 G HN 0.438 nan 8.290 nan 0.000 0.562 138 Y N 0.325 120.582 120.300 -0.073 0.000 2.224 138 Y HA -0.091 4.459 4.550 -0.001 0.000 0.289 138 Y C 3.017 178.922 175.900 0.008 0.000 1.146 138 Y CA 0.921 59.021 58.100 -0.001 0.000 1.182 138 Y CB -0.425 38.064 38.460 0.048 0.000 0.983 138 Y HN 0.066 nan 8.280 nan 0.000 0.524 139 V N -0.428 119.545 119.914 0.098 0.000 2.295 139 V HA -0.314 3.805 4.120 -0.001 0.000 0.246 139 V C 2.086 178.293 176.094 0.189 0.000 1.049 139 V CA 1.779 64.129 62.300 0.083 0.000 1.024 139 V CB -0.890 30.931 31.823 -0.003 0.000 0.648 139 V HN 0.403 nan 8.190 nan 0.000 0.447 140 F N 0.925 120.920 119.950 0.075 0.000 2.126 140 F HA -0.168 4.359 4.527 -0.001 0.000 0.299 140 F C 2.516 178.330 175.800 0.023 0.000 1.096 140 F CA 0.887 58.912 58.000 0.042 0.000 1.255 140 F CB -0.816 38.202 39.000 0.029 0.000 0.997 140 F HN 0.313 nan 8.300 nan 0.000 0.479 141 G N 0.283 109.202 108.800 0.198 0.000 2.446 141 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.217 141 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.217 141 G C 1.666 176.616 174.900 0.085 0.000 1.168 141 G CA 1.147 46.307 45.100 0.099 0.000 0.771 141 G HN 0.215 nan 8.290 nan 0.000 0.551 142 V N 0.827 120.806 119.914 0.108 0.000 2.343 142 V HA -0.195 3.925 4.120 -0.001 0.000 0.247 142 V C 2.707 178.807 176.094 0.010 0.000 1.051 142 V CA 2.319 64.664 62.300 0.074 0.000 1.036 142 V CB -0.533 31.356 31.823 0.110 0.000 0.654 142 V HN 0.498 nan 8.190 nan 0.000 0.451 143 E N -0.236 119.997 120.200 0.055 0.000 2.110 143 E HA -0.258 4.092 4.350 -0.001 0.000 0.193 143 E C 2.402 178.969 176.600 -0.055 0.000 0.988 143 E CA 1.151 57.541 56.400 -0.016 0.000 0.804 143 E CB -0.174 29.592 29.700 0.111 0.000 0.745 143 E HN 0.307 nan 8.360 nan 0.000 0.458 144 R N 1.076 121.577 120.500 0.003 0.000 2.092 144 R HA -0.096 4.243 4.340 -0.001 0.000 0.231 144 R C 2.013 178.295 176.300 -0.030 0.000 1.119 144 R CA 1.050 57.143 56.100 -0.011 0.000 0.970 144 R CB -0.353 29.954 30.300 0.011 0.000 0.864 144 R HN 0.116 nan 8.270 nan 0.000 0.440 145 I N 0.579 121.133 120.570 -0.027 0.000 2.179 145 I HA -0.148 4.021 4.170 -0.001 0.000 0.242 145 I C 2.215 178.294 176.117 -0.063 0.000 1.088 145 I CA 1.571 62.855 61.300 -0.026 0.000 1.357 145 I CB -1.560 36.437 38.000 -0.005 0.000 1.051 145 I HN 0.256 nan 8.210 nan 0.000 0.409 146 A N 0.983 123.718 122.820 -0.142 0.000 1.908 146 A HA -0.174 4.146 4.320 -0.001 0.000 0.218 146 A C 2.551 180.050 177.584 -0.141 0.000 1.181 146 A CA 2.261 54.161 52.037 -0.228 0.000 0.627 146 A CB -0.844 17.756 19.000 -0.666 0.000 0.818 146 A HN 0.431 nan 8.150 nan 0.000 0.445 147 A N -0.678 122.075 122.820 -0.111 0.000 1.969 147 A HA 0.042 4.362 4.320 -0.001 0.000 0.218 147 A C 2.142 179.711 177.584 -0.025 0.000 1.169 147 A CA 1.434 53.443 52.037 -0.047 0.000 0.635 147 A CB -0.463 18.519 19.000 -0.030 0.000 0.810 147 A HN 0.477 nan 8.150 nan 0.000 0.445 148 L N -1.279 119.929 121.223 -0.024 0.000 2.162 148 L HA -0.034 4.306 4.340 -0.001 0.000 0.205 148 L C 2.979 179.846 176.870 -0.005 0.000 1.086 148 L CA 0.807 55.641 54.840 -0.010 0.000 0.778 148 L CB -0.389 41.666 42.059 -0.006 0.000 0.928 148 L HN 0.402 nan 8.230 nan 0.000 0.446 149 A N -0.035 122.779 122.820 -0.010 0.000 1.968 149 A HA 0.145 4.464 4.320 -0.001 0.000 0.217 149 A C 1.377 178.962 177.584 0.003 0.000 1.169 149 A CA 1.216 53.253 52.037 -0.001 0.000 0.638 149 A CB -0.668 18.331 19.000 -0.001 0.000 0.812 149 A HN 0.367 nan 8.150 nan 0.000 0.446 150 G N 0.000 108.800 108.800 -0.000 0.000 5.446 150 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 150 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 150 G CA 0.000 45.106 45.100 0.011 0.000 0.502 150 G HN 0.000 nan 8.290 nan 0.000 0.925