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 3d96_1_B 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 0.000 177.338 177.300 0.063 0.000 1.155 1 P CA 0.000 63.088 63.100 -0.020 0.000 0.800 1 P CB 0.000 31.684 31.700 -0.026 0.000 0.726 2 N N 1.498 120.230 118.700 0.053 0.000 2.446 2 N HA 0.328 5.070 4.740 0.004 0.000 0.265 2 N C -0.140 175.490 175.510 0.201 0.000 0.975 2 N CA -0.676 52.466 53.050 0.154 0.000 0.928 2 N CB 0.576 39.121 38.487 0.096 0.000 1.160 2 N HN 0.125 nan 8.380 nan 0.000 0.495 3 F N 0.576 120.710 119.950 0.306 0.000 2.811 3 F HA 0.201 4.730 4.527 0.004 0.000 0.301 3 F C 1.151 177.247 175.800 0.492 0.000 1.151 3 F CA 0.067 58.314 58.000 0.411 0.000 1.412 3 F CB 0.092 39.354 39.000 0.437 0.000 1.113 3 F HN 0.271 nan 8.300 nan 0.000 0.579 4 S N 0.288 116.255 115.700 0.446 0.000 2.562 4 S HA 0.509 4.982 4.470 0.004 0.000 0.281 4 S C 0.619 175.357 174.600 0.229 0.000 1.333 4 S CA 0.371 58.756 58.200 0.309 0.000 1.052 4 S CB 0.569 63.857 63.200 0.147 0.000 0.884 4 S HN 0.562 nan 8.310 nan 0.000 0.506 5 G N 2.758 111.650 108.800 0.154 0.000 2.357 5 G HA2 0.048 4.010 3.960 0.004 0.000 0.289 5 G HA3 0.048 4.010 3.960 0.004 0.000 0.289 5 G C -1.956 172.852 174.900 -0.152 0.000 1.302 5 G CA -1.028 43.992 45.100 -0.132 0.000 0.936 5 G HN 0.571 nan 8.290 nan 0.000 0.513 6 N N -0.078 118.432 118.700 -0.317 0.000 2.392 6 N HA 0.516 5.259 4.740 0.004 0.000 0.283 6 N C -1.429 173.907 175.510 -0.290 0.000 1.003 6 N CA -0.142 52.807 53.050 -0.168 0.000 0.892 6 N CB 1.698 40.137 38.487 -0.079 0.000 1.193 6 N HN 0.443 nan 8.380 nan 0.000 0.487 7 W N 2.206 123.509 121.300 0.004 0.000 2.587 7 W HA 0.361 5.023 4.660 0.003 0.000 0.324 7 W C 0.134 176.740 176.519 0.145 0.000 1.040 7 W CA -0.855 56.517 57.345 0.046 0.000 1.222 7 W CB 1.432 30.835 29.460 -0.094 0.000 1.381 7 W HN 0.246 nan 8.180 nan 0.000 0.483 8 K N 3.228 123.886 120.400 0.431 0.000 2.270 8 K HA 0.688 5.010 4.320 0.004 0.000 0.255 8 K C -0.846 175.968 176.600 0.357 0.000 0.936 8 K CA -0.901 55.591 56.287 0.343 0.000 0.809 8 K CB 2.577 35.174 32.500 0.161 0.000 1.131 8 K HN 0.596 nan 8.250 nan 0.000 0.427 9 I N 4.367 125.057 120.570 0.199 0.000 2.588 9 I HA 0.015 4.187 4.170 0.004 0.000 0.283 9 I C 0.843 176.886 176.117 -0.123 0.000 1.119 9 I CA -0.333 60.838 61.300 -0.216 0.000 1.419 9 I CB 0.601 38.399 38.000 -0.337 0.000 1.394 9 I HN 0.879 nan 8.210 nan 0.000 0.562 10 I N 3.269 123.735 120.570 -0.173 0.000 4.323 10 I HA 0.488 4.660 4.170 0.004 0.000 0.328 10 I C 0.442 176.494 176.117 -0.108 0.000 1.310 10 I CA -0.207 61.039 61.300 -0.089 0.000 1.186 10 I CB 0.144 38.126 38.000 -0.030 0.000 1.130 10 I HN 0.507 nan 8.210 nan 0.000 0.411 11 R N 0.759 121.154 120.500 -0.175 0.000 2.634 11 R HA 0.781 5.123 4.340 0.004 0.000 0.263 11 R C -1.272 174.921 176.300 -0.178 0.000 1.060 11 R CA -0.002 56.018 56.100 -0.133 0.000 0.898 11 R CB 0.967 31.216 30.300 -0.085 0.000 1.253 11 R HN 0.228 nan 8.270 nan 0.000 0.461 12 S N 0.189 115.820 115.700 -0.115 0.000 2.546 12 S HA 0.656 5.129 4.470 0.004 0.000 0.272 12 S C -1.458 173.125 174.600 -0.029 0.000 1.140 12 S CA 0.175 58.316 58.200 -0.099 0.000 0.920 12 S CB 1.103 64.228 63.200 -0.125 0.000 1.083 12 S HN 1.119 nan 8.310 nan 0.000 0.476 13 E N 2.636 122.838 120.200 0.004 0.000 2.314 13 E HA 0.591 4.943 4.350 0.004 0.000 0.272 13 E C -0.579 176.064 176.600 0.071 0.000 0.884 13 E CA -1.012 55.408 56.400 0.033 0.000 0.753 13 E CB 0.919 30.629 29.700 0.018 0.000 1.213 13 E HN 0.462 nan 8.360 nan 0.000 0.432 14 N N 0.621 119.367 118.700 0.076 0.000 2.850 14 N HA -0.219 4.524 4.740 0.004 0.000 0.249 14 N C -0.161 175.415 175.510 0.111 0.000 1.060 14 N CA 0.983 54.075 53.050 0.069 0.000 0.825 14 N CB -1.633 36.882 38.487 0.047 0.000 1.132 14 N HN 0.642 nan 8.380 nan 0.000 0.564 15 F N 1.463 121.409 119.950 -0.007 0.000 2.075 15 F HA -0.060 4.468 4.527 0.003 0.000 0.297 15 F C 2.311 178.109 175.800 -0.002 0.000 1.113 15 F CA 2.287 60.285 58.000 -0.004 0.000 1.218 15 F CB -0.174 38.822 39.000 -0.006 0.000 0.984 15 F HN 0.258 nan 8.300 nan 0.000 0.472 16 E N -0.191 119.941 120.200 -0.114 0.000 2.110 16 E HA -0.206 4.146 4.350 0.004 0.000 0.193 16 E C 2.082 178.580 176.600 -0.170 0.000 0.988 16 E CA 1.254 57.524 56.400 -0.217 0.000 0.804 16 E CB -0.094 29.568 29.700 -0.064 0.000 0.745 16 E HN 0.398 nan 8.360 nan 0.000 0.458 17 E N 0.625 120.772 120.200 -0.087 0.000 2.110 17 E HA -0.197 4.156 4.350 0.004 0.000 0.193 17 E C 2.181 178.732 176.600 -0.082 0.000 0.988 17 E CA 0.577 56.938 56.400 -0.064 0.000 0.804 17 E CB -0.320 29.365 29.700 -0.025 0.000 0.745 17 E HN 0.262 nan 8.360 nan 0.000 0.458 18 L N 1.026 122.191 121.223 -0.097 0.000 2.017 18 L HA -0.157 4.185 4.340 0.004 0.000 0.208 18 L C 2.275 179.060 176.870 -0.140 0.000 1.073 18 L CA 1.499 56.284 54.840 -0.093 0.000 0.745 18 L CB -0.667 41.357 42.059 -0.060 0.000 0.894 18 L HN 0.071 nan 8.230 nan 0.000 0.432 19 L N -0.497 120.574 121.223 -0.253 0.000 2.042 19 L HA -0.262 4.081 4.340 0.004 0.000 0.210 19 L C 2.666 179.451 176.870 -0.141 0.000 1.076 19 L CA 1.841 56.542 54.840 -0.233 0.000 0.749 19 L CB -0.714 41.131 42.059 -0.356 0.000 0.893 19 L HN 0.373 nan 8.230 nan 0.000 0.432 20 K N 0.458 120.783 120.400 -0.125 0.000 2.026 20 K HA -0.173 4.149 4.320 0.004 0.000 0.208 20 K C 2.029 178.592 176.600 -0.061 0.000 1.048 20 K CA 1.854 58.093 56.287 -0.080 0.000 0.929 20 K CB -0.060 32.400 32.500 -0.067 0.000 0.713 20 K HN 0.297 nan 8.250 nan 0.000 0.439 21 V N -0.620 119.260 119.914 -0.057 0.000 2.759 21 V HA -0.108 4.015 4.120 0.004 0.000 0.256 21 V C 1.778 177.848 176.094 -0.040 0.000 1.080 21 V CA 1.316 63.591 62.300 -0.041 0.000 1.101 21 V CB -0.531 31.272 31.823 -0.033 0.000 0.698 21 V HN 0.219 nan 8.190 nan 0.000 0.477 22 L N 1.276 122.469 121.223 -0.050 0.000 2.610 22 L HA 0.372 4.715 4.340 0.004 0.000 0.232 22 L C 1.935 178.781 176.870 -0.041 0.000 1.149 22 L CA 0.860 55.674 54.840 -0.043 0.000 0.872 22 L CB -0.609 41.421 42.059 -0.049 0.000 0.992 22 L HN 0.663 nan 8.230 nan 0.000 0.447 23 G N -0.180 108.594 108.800 -0.043 0.000 2.141 23 G HA2 -0.234 3.729 3.960 0.004 0.000 0.242 23 G HA3 -0.234 3.729 3.960 0.004 0.000 0.242 23 G C 0.187 175.063 174.900 -0.039 0.000 0.982 23 G CA -0.049 45.029 45.100 -0.037 0.000 0.662 23 G HN 0.078 nan 8.290 nan 0.000 0.527 24 V N 1.936 121.819 119.914 -0.052 0.000 2.521 24 V HA 0.358 4.480 4.120 0.004 0.000 0.286 24 V C 1.018 177.084 176.094 -0.046 0.000 1.034 24 V CA -0.164 62.105 62.300 -0.052 0.000 1.045 24 V CB 0.690 32.469 31.823 -0.074 0.000 0.974 24 V HN 0.739 nan 8.190 nan 0.000 0.480 25 N N 4.735 123.415 118.700 -0.033 0.000 2.399 25 N HA 0.116 4.858 4.740 0.004 0.000 0.250 25 N C 0.785 176.277 175.510 -0.029 0.000 1.272 25 N CA -0.268 52.766 53.050 -0.027 0.000 0.928 25 N CB 0.769 39.245 38.487 -0.019 0.000 1.158 25 N HN 0.190 nan 8.380 nan 0.000 0.463 26 V N -0.133 119.767 119.914 -0.024 0.000 2.343 26 V HA -0.245 3.877 4.120 0.004 0.000 0.247 26 V C 2.388 178.473 176.094 -0.015 0.000 1.051 26 V CA 1.830 64.117 62.300 -0.022 0.000 1.036 26 V CB -0.913 30.901 31.823 -0.015 0.000 0.654 26 V HN 0.758 nan 8.190 nan 0.000 0.451 27 M N -0.169 119.425 119.600 -0.011 0.000 2.108 27 M HA -0.146 4.336 4.480 0.004 0.000 0.261 27 M C 2.101 178.398 176.300 -0.004 0.000 1.066 27 M CA 2.038 57.336 55.300 -0.005 0.000 1.107 27 M CB -0.488 32.110 32.600 -0.003 0.000 1.356 27 M HN 0.328 nan 8.290 nan 0.000 0.406 28 L N -0.834 120.383 121.223 -0.010 0.000 2.156 28 L HA -0.170 4.173 4.340 0.004 0.000 0.208 28 L C 2.527 179.390 176.870 -0.012 0.000 1.095 28 L CA 0.718 55.553 54.840 -0.008 0.000 0.770 28 L CB -0.594 41.457 42.059 -0.013 0.000 0.914 28 L HN 0.310 nan 8.230 nan 0.000 0.439 29 R N 0.061 120.544 120.500 -0.029 0.000 2.092 29 R HA -0.106 4.236 4.340 0.004 0.000 0.231 29 R C 2.213 178.510 176.300 -0.005 0.000 1.119 29 R CA 0.829 56.900 56.100 -0.047 0.000 0.970 29 R CB -0.151 30.106 30.300 -0.072 0.000 0.864 29 R HN 0.240 nan 8.270 nan 0.000 0.440 30 K N 0.599 121.002 120.400 0.005 0.000 2.103 30 K HA -0.026 4.296 4.320 0.004 0.000 0.204 30 K C 2.071 178.693 176.600 0.036 0.000 1.052 30 K CA 0.755 57.056 56.287 0.023 0.000 0.945 30 K CB -0.143 32.366 32.500 0.015 0.000 0.722 30 K HN 0.144 nan 8.250 nan 0.000 0.443 31 I N 1.381 121.968 120.570 0.029 0.000 2.179 31 I HA -0.210 3.963 4.170 0.004 0.000 0.242 31 I C 2.380 178.533 176.117 0.059 0.000 1.088 31 I CA 1.221 62.543 61.300 0.036 0.000 1.357 31 I CB -1.360 36.656 38.000 0.026 0.000 1.051 31 I HN 0.011 nan 8.210 nan 0.000 0.409 32 A N 0.497 123.361 122.820 0.073 0.000 1.978 32 A HA -0.140 4.182 4.320 0.004 0.000 0.220 32 A C 2.548 180.259 177.584 0.211 0.000 1.170 32 A CA 1.677 53.797 52.037 0.138 0.000 0.636 32 A CB -0.872 18.209 19.000 0.136 0.000 0.810 32 A HN 0.263 nan 8.150 nan 0.000 0.448 33 V N -0.222 119.803 119.914 0.185 0.000 2.261 33 V HA -0.249 3.873 4.120 0.004 0.000 0.246 33 V C 3.077 179.226 176.094 0.090 0.000 1.047 33 V CA 1.939 64.343 62.300 0.173 0.000 1.015 33 V CB -1.312 30.592 31.823 0.135 0.000 0.642 33 V HN 0.620 nan 8.190 nan 0.000 0.446 34 A N 0.149 123.008 122.820 0.066 0.000 1.892 34 A HA -0.188 4.134 4.320 0.004 0.000 0.218 34 A C 2.329 179.936 177.584 0.039 0.000 1.188 34 A CA 2.314 54.377 52.037 0.042 0.000 0.631 34 A CB -0.843 18.177 19.000 0.034 0.000 0.822 34 A HN 0.627 nan 8.150 nan 0.000 0.447 35 A N -1.065 121.785 122.820 0.051 0.000 2.168 35 A HA 0.392 4.714 4.320 0.004 0.000 0.215 35 A C 1.944 179.546 177.584 0.030 0.000 1.152 35 A CA 1.412 53.474 52.037 0.042 0.000 0.716 35 A CB -0.506 18.526 19.000 0.052 0.000 0.794 35 A HN 1.095 nan 8.150 nan 0.000 0.465 36 A N -0.722 122.112 122.820 0.024 0.000 2.423 36 A HA 0.462 4.785 4.320 0.004 0.000 0.246 36 A C 0.867 178.422 177.584 -0.048 0.000 1.278 36 A CA -0.044 51.967 52.037 -0.044 0.000 0.903 36 A CB -0.251 18.657 19.000 -0.153 0.000 0.997 36 A HN 0.208 nan 8.150 nan 0.000 0.510 37 S N 1.153 116.846 115.700 -0.012 0.000 2.537 37 S HA 0.409 4.882 4.470 0.004 0.000 0.286 37 S C 0.930 175.527 174.600 -0.004 0.000 1.299 37 S CA 0.736 58.931 58.200 -0.007 0.000 1.067 37 S CB 0.110 63.314 63.200 0.006 0.000 0.864 37 S HN 1.290 nan 8.310 nan 0.000 0.494 38 K N 1.980 122.377 120.400 -0.004 0.000 4.007 38 K HA -0.160 4.163 4.320 0.004 0.000 0.279 38 K C -2.267 174.348 176.600 0.026 0.000 0.919 38 K CA 0.949 57.242 56.287 0.011 0.000 0.800 38 K CB -2.810 29.698 32.500 0.013 0.000 1.572 38 K HN 0.580 nan 8.250 nan 0.000 0.443 39 P HA 0.602 nan 4.420 nan 0.000 0.274 39 P C -0.290 177.065 177.300 0.093 0.000 1.237 39 P CA 0.108 63.243 63.100 0.058 0.000 0.793 39 P CB 1.553 33.304 31.700 0.084 0.000 0.977 40 A N 1.838 124.698 122.820 0.067 0.000 2.330 40 A HA 0.561 4.883 4.320 0.004 0.000 0.313 40 A C -0.902 176.702 177.584 0.034 0.000 1.124 40 A CA -0.653 51.428 52.037 0.073 0.000 0.774 40 A CB 1.117 20.147 19.000 0.050 0.000 1.198 40 A HN 0.293 nan 8.150 nan 0.000 0.465 41 V N 2.692 122.627 119.914 0.035 0.000 2.357 41 V HA 0.375 4.497 4.120 0.004 0.000 0.284 41 V C 0.040 176.177 176.094 0.072 0.000 1.018 41 V CA -0.407 61.858 62.300 -0.057 0.000 0.841 41 V CB 1.355 32.983 31.823 -0.326 0.000 0.991 41 V HN 0.956 nan 8.190 nan 0.000 0.437 42 E N 5.532 125.743 120.200 0.020 0.000 2.133 42 E HA 0.582 4.935 4.350 0.004 0.000 0.274 42 E C -1.258 175.380 176.600 0.063 0.000 0.930 42 E CA -0.532 55.918 56.400 0.083 0.000 0.770 42 E CB 1.223 30.969 29.700 0.076 0.000 1.104 42 E HN 0.649 nan 8.360 nan 0.000 0.403 43 I N 3.341 124.043 120.570 0.219 0.000 2.441 43 I HA 0.410 4.583 4.170 0.004 0.000 0.295 43 I C -0.109 176.149 176.117 0.234 0.000 0.994 43 I CA -0.577 60.852 61.300 0.214 0.000 1.144 43 I CB 1.737 39.941 38.000 0.339 0.000 1.314 43 I HN 0.478 nan 8.210 nan 0.000 0.445 44 K N 5.740 126.266 120.400 0.211 0.000 2.535 44 K HA 0.524 4.847 4.320 0.004 0.000 0.253 44 K C -0.901 175.694 176.600 -0.008 0.000 0.953 44 K CA -0.753 55.617 56.287 0.138 0.000 0.863 44 K CB 1.734 34.336 32.500 0.171 0.000 1.111 44 K HN 0.695 nan 8.250 nan 0.000 0.431 45 Q N 1.569 121.313 119.800 -0.093 0.000 2.322 45 Q HA 0.370 4.713 4.340 0.004 0.000 0.265 45 Q C -1.118 174.729 176.000 -0.255 0.000 0.985 45 Q CA -0.331 55.228 55.803 -0.406 0.000 0.849 45 Q CB 1.298 29.800 28.738 -0.394 0.000 1.274 45 Q HN 0.726 nan 8.270 nan 0.000 0.449 46 E N 3.261 123.280 120.200 -0.302 0.000 2.437 46 E HA 0.361 4.713 4.350 0.004 0.000 0.238 46 E C 0.096 176.607 176.600 -0.149 0.000 0.969 46 E CA 0.063 56.364 56.400 -0.164 0.000 0.759 46 E CB 1.220 30.846 29.700 -0.124 0.000 1.283 46 E HN 1.018 nan 8.360 nan 0.000 0.416 47 G N 3.309 112.052 108.800 -0.095 0.000 2.565 47 G HA2 -0.370 3.592 3.960 0.004 0.000 0.295 47 G HA3 -0.370 3.592 3.960 0.004 0.000 0.295 47 G C 0.507 175.430 174.900 0.038 0.000 1.165 47 G CA 0.371 45.465 45.100 -0.009 0.000 0.977 47 G HN 0.547 nan 8.290 nan 0.000 0.546 48 D N 1.533 122.009 120.400 0.127 0.000 2.339 48 D HA 0.295 4.937 4.640 0.004 0.000 0.217 48 D C 0.857 177.244 176.300 0.145 0.000 1.050 48 D CA 0.920 55.099 54.000 0.297 0.000 0.856 48 D CB 0.180 41.180 40.800 0.334 0.000 0.922 48 D HN 0.329 nan 8.370 nan 0.000 0.518 49 T N 0.490 114.981 114.554 -0.104 0.000 2.795 49 T HA 0.430 4.782 4.350 0.004 0.000 0.282 49 T C -0.337 174.094 174.700 -0.448 0.000 0.980 49 T CA -0.302 61.694 62.100 -0.175 0.000 1.012 49 T CB 0.824 69.619 68.868 -0.122 0.000 0.936 49 T HN -0.202 nan 8.240 nan 0.000 0.457 50 F N 2.201 121.794 119.950 -0.596 0.000 2.551 50 F HA 0.507 5.036 4.527 0.004 0.000 0.316 50 F C -0.533 174.975 175.800 -0.487 0.000 1.089 50 F CA -1.232 56.370 58.000 -0.662 0.000 0.915 50 F CB 1.616 39.846 39.000 -1.282 0.000 1.186 50 F HN 0.521 nan 8.300 nan 0.000 0.456 51 Y N 4.398 124.587 120.300 -0.184 0.000 2.341 51 Y HA 0.774 5.326 4.550 0.003 0.000 0.338 51 Y C -1.376 174.500 175.900 -0.039 0.000 0.965 51 Y CA -1.401 56.631 58.100 -0.113 0.000 1.108 51 Y CB 1.011 39.424 38.460 -0.080 0.000 1.180 51 Y HN 0.463 nan 8.280 nan 0.000 0.458 52 I N 7.195 127.472 120.570 -0.488 0.000 2.439 52 I HA 0.357 4.529 4.170 0.004 0.000 0.285 52 I C -0.992 174.745 176.117 -0.632 0.000 1.021 52 I CA -0.916 60.107 61.300 -0.462 0.000 1.091 52 I CB 1.846 39.707 38.000 -0.231 0.000 1.242 52 I HN 0.528 nan 8.210 nan 0.000 0.439 53 K N 5.090 125.106 120.400 -0.639 0.000 2.307 53 K HA 0.538 4.860 4.320 0.004 0.000 0.263 53 K C -1.021 175.451 176.600 -0.214 0.000 0.973 53 K CA -0.279 55.767 56.287 -0.402 0.000 0.846 53 K CB 1.395 33.705 32.500 -0.317 0.000 1.100 53 K HN 0.534 nan 8.250 nan 0.000 0.438 54 T N 2.088 116.544 114.554 -0.162 0.000 2.788 54 T HA 0.200 4.552 4.350 0.004 0.000 0.296 54 T C -0.882 173.782 174.700 -0.060 0.000 1.009 54 T CA -0.482 61.548 62.100 -0.117 0.000 0.949 54 T CB 1.263 70.047 68.868 -0.139 0.000 0.946 54 T HN 0.412 nan 8.240 nan 0.000 0.453 55 S N 2.699 118.381 115.700 -0.030 0.000 2.502 55 S HA 0.776 5.248 4.470 0.004 0.000 0.304 55 S C 0.143 174.746 174.600 0.004 0.000 1.097 55 S CA -0.609 57.587 58.200 -0.007 0.000 1.045 55 S CB 0.919 64.123 63.200 0.006 0.000 1.019 55 S HN 0.870 nan 8.310 nan 0.000 0.481 56 T N 0.680 115.237 114.554 0.005 0.000 2.807 56 T HA 0.648 5.001 4.350 0.004 0.000 0.277 56 T C 1.753 176.460 174.700 0.012 0.000 1.006 56 T CA 0.067 62.172 62.100 0.009 0.000 1.006 56 T CB 0.082 68.951 68.868 0.003 0.000 1.274 56 T HN 0.591 nan 8.240 nan 0.000 0.569 57 T N -0.311 114.251 114.554 0.013 0.000 2.594 57 T HA -0.010 4.342 4.350 0.004 0.000 0.266 57 T C 1.641 176.350 174.700 0.014 0.000 1.070 57 T CA 3.705 65.813 62.100 0.014 0.000 1.166 57 T CB -1.242 67.634 68.868 0.013 0.000 0.862 57 T HN 1.599 nan 8.240 nan 0.000 0.436 58 V N -0.439 119.484 119.914 0.015 0.000 3.111 58 V HA 0.655 4.778 4.120 0.004 0.000 0.343 58 V C 0.515 176.619 176.094 0.017 0.000 1.417 58 V CA -0.405 61.905 62.300 0.016 0.000 1.142 58 V CB 0.105 31.938 31.823 0.017 0.000 1.114 58 V HN 0.460 nan 8.190 nan 0.000 0.520 59 R N -0.003 120.506 120.500 0.016 0.000 2.566 59 R HA 0.698 5.041 4.340 0.004 0.000 0.271 59 R C -1.487 174.819 176.300 0.010 0.000 1.071 59 R CA -0.296 55.813 56.100 0.015 0.000 0.915 59 R CB 2.417 32.727 30.300 0.017 0.000 1.228 59 R HN 0.312 nan 8.270 nan 0.000 0.449 60 T N 1.687 116.248 114.554 0.011 0.000 2.879 60 T HA 0.362 4.714 4.350 0.004 0.000 0.290 60 T C -0.542 174.160 174.700 0.003 0.000 0.993 60 T CA -0.679 61.424 62.100 0.005 0.000 0.975 60 T CB 1.759 70.637 68.868 0.016 0.000 0.981 60 T HN 0.643 nan 8.240 nan 0.000 0.439 61 T N 0.917 115.460 114.554 -0.018 0.000 2.829 61 T HA 0.755 5.107 4.350 0.004 0.000 0.280 61 T C -0.757 173.916 174.700 -0.045 0.000 0.999 61 T CA -0.927 61.161 62.100 -0.019 0.000 0.983 61 T CB 1.813 70.662 68.868 -0.032 0.000 0.968 61 T HN 0.514 nan 8.240 nan 0.000 0.446 62 E N 1.885 122.078 120.200 -0.012 0.000 2.256 62 E HA 0.618 4.971 4.350 0.004 0.000 0.268 62 E C -0.618 175.998 176.600 0.026 0.000 0.877 62 E CA -0.940 55.439 56.400 -0.036 0.000 0.757 62 E CB 2.355 32.106 29.700 0.085 0.000 1.183 62 E HN 0.839 nan 8.360 nan 0.000 0.418 63 I N -0.356 120.208 120.570 -0.010 0.000 2.689 63 I HA 0.605 4.778 4.170 0.004 0.000 0.299 63 I C -1.000 175.164 176.117 0.079 0.000 1.059 63 I CA -0.895 60.469 61.300 0.106 0.000 1.055 63 I CB 2.122 40.246 38.000 0.208 0.000 1.243 63 I HN 0.246 nan 8.210 nan 0.000 0.425 64 N N 5.226 123.971 118.700 0.076 0.000 2.346 64 N HA 0.653 5.395 4.740 0.004 0.000 0.289 64 N C -1.526 173.890 175.510 -0.158 0.000 1.027 64 N CA -0.234 52.806 53.050 -0.016 0.000 0.864 64 N CB 2.580 41.102 38.487 0.058 0.000 1.370 64 N HN 0.704 nan 8.380 nan 0.000 0.481 65 F N -0.765 118.986 119.950 -0.331 0.000 2.686 65 F HA 0.585 5.114 4.527 0.003 0.000 0.311 65 F C -0.902 174.811 175.800 -0.144 0.000 1.128 65 F CA -1.166 56.547 58.000 -0.480 0.000 0.946 65 F CB 1.611 39.873 39.000 -1.231 0.000 1.336 65 F HN 0.083 nan 8.300 nan 0.000 0.457 66 K N 1.835 122.317 120.400 0.136 0.000 2.270 66 K HA 0.667 4.989 4.320 0.004 0.000 0.255 66 K C -1.300 175.458 176.600 0.263 0.000 0.936 66 K CA -0.909 55.475 56.287 0.161 0.000 0.809 66 K CB 2.094 34.653 32.500 0.098 0.000 1.131 66 K HN 0.732 nan 8.250 nan 0.000 0.427 67 V N 3.565 123.631 119.914 0.254 0.000 2.644 67 V HA 0.086 4.209 4.120 0.004 0.000 0.305 67 V C 1.378 177.524 176.094 0.087 0.000 1.053 67 V CA 1.793 64.151 62.300 0.097 0.000 1.186 67 V CB 0.440 32.245 31.823 -0.029 0.000 0.895 67 V HN 1.156 nan 8.190 nan 0.000 0.490 68 G N 3.534 112.355 108.800 0.034 0.000 2.176 68 G HA2 -0.175 3.787 3.960 0.004 0.000 0.253 68 G HA3 -0.175 3.787 3.960 0.004 0.000 0.253 68 G C -0.014 174.923 174.900 0.062 0.000 0.979 68 G CA 0.055 45.179 45.100 0.041 0.000 0.641 68 G HN 0.654 nan 8.290 nan 0.000 0.530 69 E N 0.852 121.113 120.200 0.102 0.000 2.199 69 E HA 0.312 4.665 4.350 0.004 0.000 0.265 69 E C -0.176 176.539 176.600 0.191 0.000 0.882 69 E CA -0.620 55.854 56.400 0.122 0.000 0.759 69 E CB 1.440 31.218 29.700 0.129 0.000 1.148 69 E HN 0.536 nan 8.360 nan 0.000 0.412 70 E N 2.357 122.638 120.200 0.134 0.000 2.413 70 E HA 0.187 4.540 4.350 0.004 0.000 0.263 70 E C -0.359 176.395 176.600 0.255 0.000 1.015 70 E CA 0.383 56.855 56.400 0.121 0.000 0.916 70 E CB 0.380 30.094 29.700 0.023 0.000 0.947 70 E HN 0.266 nan 8.360 nan 0.000 0.440 71 F N -0.884 119.074 119.950 0.013 0.000 2.692 71 F HA 0.501 5.030 4.527 0.003 0.000 0.320 71 F C -0.756 175.061 175.800 0.029 0.000 1.123 71 F CA -1.498 56.530 58.000 0.046 0.000 0.961 71 F CB 1.033 40.097 39.000 0.106 0.000 1.383 71 F HN 0.296 nan 8.300 nan 0.000 0.483 72 E N 0.693 120.960 120.200 0.111 0.000 2.171 72 E HA 0.504 4.857 4.350 0.004 0.000 0.271 72 E C -1.103 175.539 176.600 0.071 0.000 0.916 72 E CA -0.404 55.988 56.400 -0.015 0.000 0.774 72 E CB 1.764 31.489 29.700 0.042 0.000 1.128 72 E HN 0.844 nan 8.360 nan 0.000 0.403 73 E N 3.127 123.305 120.200 -0.038 0.000 2.390 73 E HA 0.348 4.700 4.350 0.004 0.000 0.242 73 E C -0.773 175.836 176.600 0.015 0.000 0.907 73 E CA -0.989 55.446 56.400 0.059 0.000 0.884 73 E CB 1.110 30.890 29.700 0.133 0.000 1.788 73 E HN 0.443 nan 8.360 nan 0.000 0.427 74 Q N 0.755 120.572 119.800 0.029 0.000 2.345 74 Q HA 0.328 4.671 4.340 0.004 0.000 0.268 74 Q C -0.558 175.455 176.000 0.021 0.000 1.054 74 Q CA -0.815 54.998 55.803 0.016 0.000 0.835 74 Q CB 2.228 30.978 28.738 0.020 0.000 1.339 74 Q HN 0.714 nan 8.270 nan 0.000 0.447 75 T N -2.279 112.285 114.554 0.015 0.000 2.680 75 T HA 0.003 4.355 4.350 0.004 0.000 0.314 75 T C 1.147 175.869 174.700 0.037 0.000 1.045 75 T CA -0.456 61.663 62.100 0.030 0.000 1.025 75 T CB 0.532 69.408 68.868 0.014 0.000 1.000 75 T HN 0.402 nan 8.240 nan 0.000 0.535 76 V N 1.185 121.130 119.914 0.052 0.000 2.594 76 V HA -0.093 4.030 4.120 0.004 0.000 0.253 76 V C 1.993 178.116 176.094 0.049 0.000 1.069 76 V CA 2.409 64.752 62.300 0.072 0.000 1.082 76 V CB -1.004 30.878 31.823 0.100 0.000 0.680 76 V HN 1.028 nan 8.190 nan 0.000 0.469 77 D N -1.044 119.363 120.400 0.013 0.000 2.339 77 D HA 0.190 4.832 4.640 0.004 0.000 0.217 77 D C 1.371 177.672 176.300 0.003 0.000 1.050 77 D CA 0.896 54.892 54.000 -0.008 0.000 0.856 77 D CB 0.367 41.149 40.800 -0.029 0.000 0.922 77 D HN 0.652 nan 8.370 nan 0.000 0.518 78 G N 0.864 109.672 108.800 0.013 0.000 2.148 78 G HA2 -0.245 3.717 3.960 0.004 0.000 0.203 78 G HA3 -0.245 3.717 3.960 0.004 0.000 0.203 78 G C -0.017 174.888 174.900 0.007 0.000 0.993 78 G CA -0.513 44.596 45.100 0.014 0.000 0.661 78 G HN 0.372 nan 8.290 nan 0.000 0.518 79 R N 0.782 121.284 120.500 0.002 0.000 2.297 79 R HA 0.456 4.798 4.340 0.004 0.000 0.308 79 R C -2.561 173.734 176.300 -0.007 0.000 1.029 79 R CA -1.835 54.262 56.100 -0.004 0.000 0.929 79 R CB 0.899 31.192 30.300 -0.010 0.000 1.046 79 R HN 0.065 nan 8.270 nan 0.000 0.461 80 P HA -0.048 nan 4.420 nan 0.000 0.264 80 P C -0.530 176.752 177.300 -0.030 0.000 1.193 80 P CA -0.228 62.864 63.100 -0.012 0.000 0.763 80 P CB 0.440 32.136 31.700 -0.007 0.000 0.810 81 C N 1.546 120.816 119.300 -0.049 0.000 3.080 81 C HA 0.689 5.152 4.460 0.004 0.000 0.307 81 C C -0.616 174.293 174.990 -0.134 0.000 1.311 81 C CA -1.251 57.717 59.018 -0.083 0.000 1.533 81 C CB 1.435 29.125 27.740 -0.085 0.000 1.970 81 C HN 0.466 nan 8.230 nan 0.000 0.467 82 K N 1.543 121.849 120.400 -0.156 0.000 2.213 82 K HA 0.670 4.993 4.320 0.004 0.000 0.270 82 K C -0.440 175.966 176.600 -0.322 0.000 1.002 82 K CA 0.164 56.324 56.287 -0.211 0.000 0.868 82 K CB 1.120 33.540 32.500 -0.134 0.000 1.093 82 K HN 0.876 nan 8.250 nan 0.000 0.454 83 S N 3.076 118.430 115.700 -0.576 0.000 2.566 83 S HA 0.603 5.075 4.470 0.004 0.000 0.298 83 S C -1.713 172.553 174.600 -0.558 0.000 1.083 83 S CA -0.794 56.976 58.200 -0.716 0.000 0.978 83 S CB 1.374 63.879 63.200 -1.160 0.000 1.073 83 S HN 0.522 nan 8.310 nan 0.000 0.491 84 L N 2.942 123.945 121.223 -0.366 0.000 2.476 84 L HA 0.638 4.980 4.340 0.004 0.000 0.269 84 L C -1.517 175.180 176.870 -0.287 0.000 0.965 84 L CA -0.382 54.342 54.840 -0.193 0.000 0.845 84 L CB 1.466 43.435 42.059 -0.149 0.000 1.259 84 L HN 0.455 nan 8.230 nan 0.000 0.403 85 V N 4.918 124.671 119.914 -0.268 0.000 2.472 85 V HA 0.620 4.742 4.120 0.004 0.000 0.290 85 V C -0.121 175.758 176.094 -0.358 0.000 1.037 85 V CA -0.643 61.370 62.300 -0.478 0.000 0.908 85 V CB 1.669 33.060 31.823 -0.720 0.000 0.985 85 V HN 0.729 nan 8.190 nan 0.000 0.454 86 K N 2.740 122.910 120.400 -0.383 0.000 2.469 86 K HA 0.429 4.752 4.320 0.004 0.000 0.254 86 K C -1.513 174.926 176.600 -0.268 0.000 0.939 86 K CA -0.674 55.459 56.287 -0.257 0.000 0.812 86 K CB 2.394 34.820 32.500 -0.124 0.000 1.301 86 K HN 0.561 nan 8.250 nan 0.000 0.433 87 W N 2.051 123.348 121.300 -0.005 0.000 2.253 87 W HA 0.071 4.734 4.660 0.005 0.000 0.322 87 W C 1.442 177.965 176.519 0.006 0.000 1.342 87 W CA 0.161 57.517 57.345 0.020 0.000 1.218 87 W CB 0.606 30.104 29.460 0.063 0.000 1.205 87 W HN 0.782 nan 8.180 nan 0.000 0.551 88 E N 1.368 121.736 120.200 0.280 0.000 2.127 88 E HA -0.032 4.320 4.350 0.004 0.000 0.191 88 E C 0.478 177.184 176.600 0.177 0.000 0.964 88 E CA 1.021 57.522 56.400 0.168 0.000 0.832 88 E CB 0.383 30.145 29.700 0.105 0.000 0.790 88 E HN 0.442 nan 8.360 nan 0.000 0.465 89 S N -1.296 114.540 115.700 0.227 0.000 2.880 89 S HA 0.195 4.667 4.470 0.004 0.000 0.308 89 S C 0.628 175.292 174.600 0.106 0.000 1.195 89 S CA -0.740 57.542 58.200 0.136 0.000 0.866 89 S CB 0.940 64.199 63.200 0.098 0.000 1.254 89 S HN 0.131 nan 8.310 nan 0.000 0.571 90 E N 0.625 120.830 120.200 0.009 0.000 2.153 90 E HA -0.064 4.289 4.350 0.004 0.000 0.194 90 E C 0.790 177.363 176.600 -0.044 0.000 0.988 90 E CA 1.119 57.452 56.400 -0.110 0.000 0.811 90 E CB -0.169 29.474 29.700 -0.094 0.000 0.746 90 E HN 0.565 nan 8.360 nan 0.000 0.466 91 N N -0.053 118.719 118.700 0.120 0.000 2.214 91 N HA 0.047 4.790 4.740 0.004 0.000 0.214 91 N C -0.565 175.230 175.510 0.475 0.000 1.132 91 N CA 0.025 53.208 53.050 0.222 0.000 0.856 91 N CB 0.860 39.395 38.487 0.080 0.000 1.020 91 N HN -0.072 nan 8.380 nan 0.000 0.509 92 K N 1.904 122.627 120.400 0.538 0.000 2.513 92 K HA 0.353 4.675 4.320 0.004 0.000 0.251 92 K C -1.188 175.671 176.600 0.431 0.000 0.939 92 K CA -0.562 56.000 56.287 0.458 0.000 0.793 92 K CB 1.750 34.405 32.500 0.258 0.000 1.241 92 K HN -0.035 nan 8.250 nan 0.000 0.431 93 M N 1.820 121.513 119.600 0.155 0.000 2.602 93 M HA 0.644 5.126 4.480 0.004 0.000 0.312 93 M C -1.534 174.622 176.300 -0.241 0.000 1.181 93 M CA -0.905 54.273 55.300 -0.203 0.000 0.910 93 M CB 2.128 34.330 32.600 -0.663 0.000 1.723 93 M HN 0.198 nan 8.290 nan 0.000 0.459 94 V N 1.818 121.509 119.914 -0.372 0.000 2.638 94 V HA 0.496 4.619 4.120 0.004 0.000 0.306 94 V C -1.184 174.512 176.094 -0.663 0.000 1.052 94 V CA -0.684 61.366 62.300 -0.416 0.000 0.885 94 V CB 1.772 33.456 31.823 -0.232 0.000 0.999 94 V HN 1.085 nan 8.190 nan 0.000 0.424 95 C N 4.756 123.464 119.300 -0.988 0.000 2.345 95 C HA 0.691 5.153 4.460 0.004 0.000 0.323 95 C C -0.267 174.292 174.990 -0.718 0.000 1.276 95 C CA -0.377 57.975 59.018 -1.111 0.000 1.543 95 C CB 0.483 26.937 27.740 -2.144 0.000 2.211 95 C HN 0.911 nan 8.230 nan 0.000 0.493 96 E N 3.944 123.858 120.200 -0.476 0.000 2.231 96 E HA 0.389 4.742 4.350 0.004 0.000 0.277 96 E C -0.716 175.705 176.600 -0.298 0.000 0.999 96 E CA -0.132 56.077 56.400 -0.319 0.000 0.827 96 E CB 1.671 31.236 29.700 -0.225 0.000 1.101 96 E HN 0.728 nan 8.360 nan 0.000 0.393 97 Q N 0.506 120.174 119.800 -0.219 0.000 2.342 97 Q HA 0.651 4.993 4.340 0.004 0.000 0.267 97 Q C -0.370 175.549 176.000 -0.136 0.000 1.038 97 Q CA -0.746 54.946 55.803 -0.184 0.000 0.832 97 Q CB 1.980 30.645 28.738 -0.121 0.000 1.323 97 Q HN 0.456 nan 8.270 nan 0.000 0.448 98 K N 2.161 122.482 120.400 -0.132 0.000 2.471 98 K HA 0.453 4.775 4.320 0.004 0.000 0.252 98 K C -0.842 175.708 176.600 -0.082 0.000 0.938 98 K CA -0.644 55.585 56.287 -0.096 0.000 0.796 98 K CB 0.932 33.375 32.500 -0.095 0.000 1.161 98 K HN 0.619 nan 8.250 nan 0.000 0.425 99 L N 2.801 123.987 121.223 -0.061 0.000 2.485 99 L HA 0.154 4.496 4.340 0.004 0.000 0.275 99 L C 1.675 178.518 176.870 -0.046 0.000 1.207 99 L CA -0.217 54.594 54.840 -0.049 0.000 0.855 99 L CB 0.560 42.597 42.059 -0.037 0.000 1.114 99 L HN 0.776 nan 8.230 nan 0.000 0.485 100 L N 1.954 123.153 121.223 -0.040 0.000 2.156 100 L HA -0.026 4.317 4.340 0.004 0.000 0.208 100 L C 0.475 177.331 176.870 -0.024 0.000 1.095 100 L CA 1.303 56.123 54.840 -0.032 0.000 0.770 100 L CB -0.201 41.842 42.059 -0.026 0.000 0.914 100 L HN 0.595 nan 8.230 nan 0.000 0.439 101 K N -0.737 119.650 120.400 -0.022 0.000 2.513 101 K HA 0.571 4.894 4.320 0.004 0.000 0.251 101 K C -0.228 176.361 176.600 -0.019 0.000 0.939 101 K CA -0.103 56.173 56.287 -0.018 0.000 0.793 101 K CB 2.395 34.887 32.500 -0.013 0.000 1.241 101 K HN 0.063 nan 8.250 nan 0.000 0.431 102 G N 1.943 110.732 108.800 -0.018 0.000 2.627 102 G HA2 -0.190 3.773 3.960 0.004 0.000 0.214 102 G HA3 -0.190 3.773 3.960 0.004 0.000 0.214 102 G C -1.153 173.734 174.900 -0.021 0.000 1.331 102 G CA -0.696 44.393 45.100 -0.018 0.000 0.891 102 G HN 0.586 nan 8.290 nan 0.000 0.539 103 E N -1.100 119.088 120.200 -0.020 0.000 2.433 103 E HA 0.718 5.071 4.350 0.004 0.000 0.273 103 E C 0.246 176.833 176.600 -0.022 0.000 0.950 103 E CA -0.462 55.925 56.400 -0.022 0.000 0.796 103 E CB 2.157 31.845 29.700 -0.021 0.000 1.330 103 E HN 1.627 nan 8.360 nan 0.000 0.455 104 G N 0.686 109.472 108.800 -0.023 0.000 2.340 104 G HA2 0.357 4.319 3.960 0.004 0.000 0.299 104 G HA3 0.357 4.319 3.960 0.004 0.000 0.299 104 G C -2.795 172.091 174.900 -0.024 0.000 1.291 104 G CA -0.808 44.278 45.100 -0.023 0.000 0.841 104 G HN 0.398 nan 8.290 nan 0.000 0.500 105 P HA 0.302 nan 4.420 nan 0.000 0.272 105 P C -0.580 176.704 177.300 -0.026 0.000 1.230 105 P CA -0.331 62.755 63.100 -0.023 0.000 0.788 105 P CB 0.912 32.599 31.700 -0.021 0.000 0.949 106 K N 0.928 121.311 120.400 -0.028 0.000 2.379 106 K HA 0.254 4.576 4.320 0.004 0.000 0.284 106 K C -0.054 176.528 176.600 -0.031 0.000 1.044 106 K CA -0.161 56.105 56.287 -0.035 0.000 0.974 106 K CB 0.125 32.602 32.500 -0.039 0.000 0.962 106 K HN 0.640 nan 8.250 nan 0.000 0.474 107 T N 0.121 114.655 114.554 -0.034 0.000 2.912 107 T HA 0.633 4.985 4.350 0.004 0.000 0.288 107 T C -0.508 174.168 174.700 -0.040 0.000 1.030 107 T CA -0.811 61.278 62.100 -0.018 0.000 1.020 107 T CB 1.622 70.492 68.868 0.002 0.000 1.056 107 T HN 0.589 nan 8.240 nan 0.000 0.480 108 S N 1.074 116.765 115.700 -0.014 0.000 2.615 108 S HA 0.809 5.281 4.470 0.004 0.000 0.269 108 S C -1.706 172.927 174.600 0.055 0.000 1.161 108 S CA -1.166 56.988 58.200 -0.078 0.000 0.817 108 S CB 1.446 64.574 63.200 -0.120 0.000 1.131 108 S HN 1.328 nan 8.310 nan 0.000 0.467 109 W N 0.330 121.578 121.300 -0.087 0.000 3.118 109 W HA 0.724 5.386 4.660 0.004 0.000 0.328 109 W C -1.519 174.941 176.519 -0.098 0.000 1.239 109 W CA -0.515 56.785 57.345 -0.076 0.000 1.176 109 W CB 0.817 30.231 29.460 -0.076 0.000 1.433 109 W HN 1.133 nan 8.180 nan 0.000 0.562 110 T N -0.096 114.672 114.554 0.357 0.000 2.903 110 T HA 0.747 5.099 4.350 0.004 0.000 0.299 110 T C -1.130 173.779 174.700 0.348 0.000 1.093 110 T CA -0.991 61.239 62.100 0.217 0.000 1.002 110 T CB 2.888 71.808 68.868 0.085 0.000 1.127 110 T HN 0.603 nan 8.240 nan 0.000 0.488 111 R N 0.933 121.591 120.500 0.264 0.000 2.575 111 R HA 0.612 4.954 4.340 0.004 0.000 0.293 111 R C -1.082 175.389 176.300 0.285 0.000 0.983 111 R CA -0.753 55.465 56.100 0.196 0.000 0.887 111 R CB 2.370 32.704 30.300 0.057 0.000 1.184 111 R HN 0.870 nan 8.270 nan 0.000 0.445 112 E N 3.846 124.236 120.200 0.316 0.000 2.317 112 E HA 0.367 4.719 4.350 0.004 0.000 0.270 112 E C -1.214 175.492 176.600 0.177 0.000 0.885 112 E CA -0.685 55.912 56.400 0.328 0.000 0.760 112 E CB 1.743 31.556 29.700 0.188 0.000 1.227 112 E HN 0.370 nan 8.360 nan 0.000 0.434 113 L N 3.554 124.776 121.223 -0.001 0.000 2.282 113 L HA 0.347 4.690 4.340 0.004 0.000 0.288 113 L C 0.585 177.439 176.870 -0.026 0.000 1.033 113 L CA -0.619 54.125 54.840 -0.159 0.000 0.807 113 L CB 1.432 43.255 42.059 -0.392 0.000 1.209 113 L HN 0.722 nan 8.230 nan 0.000 0.423 114 T N -1.115 113.447 114.554 0.012 0.000 2.847 114 T HA 0.149 4.501 4.350 0.004 0.000 0.279 114 T C 1.050 175.766 174.700 0.027 0.000 0.984 114 T CA -0.639 61.480 62.100 0.032 0.000 0.988 114 T CB 1.031 69.927 68.868 0.047 0.000 1.040 114 T HN 0.458 nan 8.240 nan 0.000 0.528 115 N N 0.937 119.653 118.700 0.026 0.000 2.132 115 N HA -0.076 4.667 4.740 0.004 0.000 0.191 115 N C 1.813 177.340 175.510 0.028 0.000 1.015 115 N CA 1.928 54.991 53.050 0.022 0.000 0.864 115 N CB -0.811 37.688 38.487 0.021 0.000 1.006 115 N HN 0.933 nan 8.380 nan 0.000 0.430 116 D N -1.099 119.324 120.400 0.038 0.000 2.328 116 D HA 0.374 5.016 4.640 0.004 0.000 0.226 116 D C 1.157 177.497 176.300 0.067 0.000 1.066 116 D CA 0.588 54.615 54.000 0.045 0.000 0.861 116 D CB -0.741 40.085 40.800 0.044 0.000 0.912 116 D HN 0.358 nan 8.370 nan 0.000 0.521 117 G N 0.367 109.215 108.800 0.080 0.000 2.160 117 G HA2 -0.214 3.749 3.960 0.004 0.000 0.244 117 G HA3 -0.214 3.749 3.960 0.004 0.000 0.244 117 G C -0.017 175.034 174.900 0.251 0.000 1.022 117 G CA 0.340 45.522 45.100 0.136 0.000 0.741 117 G HN 0.644 nan 8.290 nan 0.000 0.508 118 E N -1.053 119.263 120.200 0.194 0.000 2.283 118 E HA 0.606 4.958 4.350 0.004 0.000 0.271 118 E C -0.199 176.476 176.600 0.125 0.000 1.031 118 E CA -0.951 55.593 56.400 0.240 0.000 0.868 118 E CB 1.745 31.535 29.700 0.150 0.000 1.094 118 E HN 0.221 nan 8.360 nan 0.000 0.401 119 L N 3.355 124.601 121.223 0.037 0.000 2.287 119 L HA 0.335 4.678 4.340 0.004 0.000 0.287 119 L C -1.408 175.501 176.870 0.066 0.000 1.022 119 L CA -0.455 54.253 54.840 -0.220 0.000 0.814 119 L CB 0.816 42.325 42.059 -0.917 0.000 1.217 119 L HN 0.364 nan 8.230 nan 0.000 0.420 120 I N 6.308 126.925 120.570 0.077 0.000 2.362 120 I HA 0.323 4.495 4.170 0.004 0.000 0.289 120 I C -0.517 175.682 176.117 0.137 0.000 0.994 120 I CA -0.722 60.649 61.300 0.118 0.000 1.158 120 I CB 1.304 39.357 38.000 0.089 0.000 1.315 120 I HN 0.507 nan 8.210 nan 0.000 0.451 121 L N 7.557 128.886 121.223 0.176 0.000 2.282 121 L HA 0.661 5.004 4.340 0.004 0.000 0.288 121 L C 0.229 177.174 176.870 0.126 0.000 1.033 121 L CA 0.199 55.127 54.840 0.147 0.000 0.807 121 L CB 1.467 43.634 42.059 0.179 0.000 1.209 121 L HN 0.783 nan 8.230 nan 0.000 0.423 122 T N 3.134 117.771 114.554 0.138 0.000 2.856 122 T HA 0.750 5.102 4.350 0.004 0.000 0.283 122 T C -0.391 174.406 174.700 0.163 0.000 1.008 122 T CA -0.742 61.433 62.100 0.125 0.000 0.997 122 T CB 1.122 70.050 68.868 0.099 0.000 0.992 122 T HN 0.611 nan 8.240 nan 0.000 0.454 123 M N 2.543 122.227 119.600 0.139 0.000 2.263 123 M HA 0.428 4.911 4.480 0.004 0.000 0.295 123 M C -0.866 175.496 176.300 0.103 0.000 1.028 123 M CA -0.578 54.814 55.300 0.153 0.000 0.921 123 M CB 2.810 35.503 32.600 0.154 0.000 1.601 123 M HN 0.694 nan 8.290 nan 0.000 0.440 124 T N 2.036 116.639 114.554 0.082 0.000 2.856 124 T HA 0.843 5.195 4.350 0.004 0.000 0.283 124 T C -0.971 173.745 174.700 0.027 0.000 1.008 124 T CA -0.724 61.402 62.100 0.043 0.000 0.997 124 T CB 1.767 70.650 68.868 0.025 0.000 0.992 124 T HN 0.717 nan 8.240 nan 0.000 0.454 125 A N 2.018 124.846 122.820 0.012 0.000 2.381 125 A HA 0.818 5.140 4.320 0.004 0.000 0.299 125 A C 0.401 177.981 177.584 -0.007 0.000 1.049 125 A CA 0.379 52.415 52.037 -0.002 0.000 0.715 125 A CB 0.225 19.220 19.000 -0.007 0.000 1.222 125 A HN 1.323 nan 8.150 nan 0.000 0.428 126 D N 0.559 120.952 120.400 -0.012 0.000 3.845 126 D HA -0.090 4.552 4.640 0.004 0.000 0.144 126 D C 0.772 177.067 176.300 -0.008 0.000 0.889 126 D CA 2.381 56.373 54.000 -0.012 0.000 1.096 126 D CB -1.432 39.360 40.800 -0.013 0.000 0.515 126 D HN 2.040 nan 8.370 nan 0.000 0.525 127 D N -0.839 119.557 120.400 -0.007 0.000 2.463 127 D HA 0.499 5.141 4.640 0.004 0.000 0.224 127 D C 0.335 176.636 176.300 0.000 0.000 1.174 127 D CA 0.886 54.884 54.000 -0.003 0.000 0.829 127 D CB 0.240 41.038 40.800 -0.004 0.000 0.993 127 D HN 1.047 nan 8.370 nan 0.000 0.497 128 V N 0.700 120.614 119.914 0.000 0.000 2.427 128 V HA 0.593 4.716 4.120 0.004 0.000 0.286 128 V C -0.103 176.000 176.094 0.015 0.000 1.034 128 V CA -0.750 61.553 62.300 0.004 0.000 0.893 128 V CB 1.710 33.530 31.823 -0.005 0.000 0.982 128 V HN 0.275 nan 8.190 nan 0.000 0.452 129 V N 4.079 124.007 119.914 0.023 0.000 2.483 129 V HA 0.340 4.462 4.120 0.004 0.000 0.297 129 V C -0.192 175.932 176.094 0.050 0.000 1.027 129 V CA -0.568 61.755 62.300 0.038 0.000 0.855 129 V CB 1.729 33.573 31.823 0.035 0.000 0.995 129 V HN 1.031 nan 8.190 nan 0.000 0.424 130 C N 4.777 124.122 119.300 0.074 0.000 2.330 130 C HA 0.798 5.261 4.460 0.004 0.000 0.344 130 C C 0.500 175.541 174.990 0.085 0.000 1.273 130 C CA 0.201 59.278 59.018 0.099 0.000 1.879 130 C CB 0.211 28.054 27.740 0.171 0.000 2.376 130 C HN 0.954 nan 8.230 nan 0.000 0.534 131 T N 6.042 120.631 114.554 0.059 0.000 2.841 131 T HA 0.458 4.810 4.350 0.004 0.000 0.285 131 T C -0.966 173.729 174.700 -0.008 0.000 0.991 131 T CA -0.487 61.636 62.100 0.038 0.000 0.966 131 T CB 1.057 69.942 68.868 0.028 0.000 0.962 131 T HN 0.728 nan 8.240 nan 0.000 0.438 132 K N 2.151 122.536 120.400 -0.026 0.000 2.345 132 K HA 0.726 5.048 4.320 0.004 0.000 0.255 132 K C -1.260 175.205 176.600 -0.224 0.000 0.934 132 K CA -0.874 55.303 56.287 -0.183 0.000 0.801 132 K CB 2.526 34.914 32.500 -0.187 0.000 1.137 132 K HN 0.280 nan 8.250 nan 0.000 0.424 133 V N 4.106 123.787 119.914 -0.389 0.000 2.540 133 V HA 0.523 4.646 4.120 0.004 0.000 0.302 133 V C -0.961 174.889 176.094 -0.407 0.000 1.035 133 V CA -0.824 61.353 62.300 -0.204 0.000 0.873 133 V CB 0.810 32.587 31.823 -0.077 0.000 0.992 133 V HN 0.579 nan 8.190 nan 0.000 0.428 134 F N 2.996 122.983 119.950 0.062 0.000 2.561 134 F HA 0.783 5.312 4.527 0.004 0.000 0.321 134 F C 0.011 176.010 175.800 0.332 0.000 1.065 134 F CA -1.118 56.988 58.000 0.178 0.000 0.934 134 F CB 2.098 41.224 39.000 0.210 0.000 1.215 134 F HN 0.332 nan 8.300 nan 0.000 0.471 135 V N 2.027 122.263 119.914 0.538 0.000 2.815 135 V HA 0.579 4.701 4.120 0.004 0.000 0.314 135 V C -0.798 175.452 176.094 0.261 0.000 1.064 135 V CA -0.982 61.565 62.300 0.411 0.000 0.952 135 V CB 2.054 33.986 31.823 0.182 0.000 1.020 135 V HN 0.799 nan 8.190 nan 0.000 0.439 136 R N 3.202 123.608 120.500 -0.158 0.000 2.234 136 R HA 0.569 4.911 4.340 0.004 0.000 0.324 136 R C 0.284 176.410 176.300 -0.289 0.000 1.054 136 R CA 0.578 56.288 56.100 -0.650 0.000 0.912 136 R CB 0.716 30.386 30.300 -1.050 0.000 1.030 136 R HN 0.991 nan 8.270 nan 0.000 0.455 137 E N 0.000 120.055 120.200 -0.242 0.000 2.725 137 E HA 0.000 4.352 4.350 0.004 0.000 0.291 137 E CA 0.000 56.324 56.400 -0.127 0.000 0.976 137 E CB 0.000 29.652 29.700 -0.080 0.000 0.812 137 E HN 0.000 nan 8.360 nan 0.000 0.440