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 2jj6_1_A DATA FIRST_RESID 1 DATA SEQUENCE VPFCGHIKGG MRPGKKVLVM GIVDLNPESF AISLTCGDSE DPPADVAIEL DATA SEQUENCE KAVFTDRQLL RNSCISGERG EEQSAIPYFP FIPDQPFRVE ILCEHPRFRV DATA SEQUENCE FVDGHQLFDF YHRIQTLSAI DTIKINGDLQ ITKL 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.127 176.094 0.055 0.000 1.182 1 V CA 0.000 62.322 62.300 0.036 0.000 1.235 1 V CB 0.000 31.843 31.823 0.033 0.000 1.184 2 P HA 0.515 nan 4.420 nan 0.000 0.284 2 P C -0.932 176.426 177.300 0.097 0.000 1.258 2 P CA -0.336 62.814 63.100 0.083 0.000 0.824 2 P CB 0.554 32.291 31.700 0.061 0.000 1.038 3 F N 2.006 121.963 119.950 0.012 0.000 2.429 3 F HA 0.402 4.932 4.527 0.005 0.000 0.348 3 F C -0.737 175.072 175.800 0.015 0.000 1.109 3 F CA -0.313 57.693 58.000 0.010 0.000 1.232 3 F CB 0.460 39.462 39.000 0.004 0.000 1.157 3 F HN 0.288 nan 8.300 nan 0.000 0.564 4 C N 4.390 123.077 119.300 -1.021 0.000 2.431 4 C HA 0.769 5.232 4.460 0.004 0.000 0.321 4 C C 0.274 174.658 174.990 -1.011 0.000 1.202 4 C CA -0.753 57.852 59.018 -0.688 0.000 1.398 4 C CB 0.650 28.197 27.740 -0.321 0.000 2.047 4 C HN 1.091 nan 8.230 nan 0.000 0.465 5 G N 0.874 109.364 108.800 -0.516 0.000 2.530 5 G HA2 0.557 4.519 3.960 0.004 0.000 0.316 5 G HA3 0.557 4.519 3.960 0.004 0.000 0.316 5 G C -1.344 173.553 174.900 -0.005 0.000 1.298 5 G CA -0.203 44.784 45.100 -0.188 0.000 0.948 5 G HN 0.834 nan 8.290 nan 0.000 0.486 6 H N 1.512 120.550 119.070 -0.053 0.000 2.652 6 H HA 0.462 5.021 4.556 0.004 0.000 0.349 6 H C 0.012 175.347 175.328 0.011 0.000 1.099 6 H CA -0.256 55.778 56.048 -0.023 0.000 1.417 6 H CB 0.888 30.636 29.762 -0.024 0.000 1.457 6 H HN 0.261 nan 8.280 nan 0.000 0.568 7 I N 4.897 125.100 120.570 -0.612 0.000 2.460 7 I HA 0.111 4.283 4.170 0.004 0.000 0.277 7 I C -0.300 175.507 176.117 -0.516 0.000 1.057 7 I CA -0.982 60.102 61.300 -0.362 0.000 1.179 7 I CB 0.694 38.575 38.000 -0.198 0.000 1.329 7 I HN 0.448 nan 8.210 nan 0.000 0.478 8 K N 4.272 124.510 120.400 -0.270 0.000 2.466 8 K HA 0.164 4.487 4.320 0.004 0.000 0.278 8 K C 1.168 177.740 176.600 -0.048 0.000 1.048 8 K CA 1.471 57.723 56.287 -0.059 0.000 1.088 8 K CB 0.088 32.631 32.500 0.072 0.000 0.884 8 K HN 0.800 nan 8.250 nan 0.000 0.478 9 G N 2.428 111.223 108.800 -0.007 0.000 2.179 9 G HA2 -0.218 3.745 3.960 0.004 0.000 0.260 9 G HA3 -0.218 3.745 3.960 0.004 0.000 0.260 9 G C 0.821 175.708 174.900 -0.021 0.000 0.977 9 G CA 0.229 45.328 45.100 -0.001 0.000 0.641 9 G HN 1.454 nan 8.290 nan 0.000 0.533 10 G N -0.561 108.201 108.800 -0.063 0.000 2.645 10 G HA2 0.032 3.994 3.960 0.004 0.000 0.246 10 G HA3 0.032 3.994 3.960 0.004 0.000 0.246 10 G C 0.182 175.077 174.900 -0.008 0.000 1.322 10 G CA 0.447 45.521 45.100 -0.042 0.000 0.898 10 G HN 1.046 nan 8.290 nan 0.000 0.573 11 M N 0.837 120.454 119.600 0.029 0.000 2.283 11 M HA 0.654 5.136 4.480 0.004 0.000 0.314 11 M C 0.872 177.172 176.300 -0.000 0.000 1.153 11 M CA -0.074 55.261 55.300 0.059 0.000 1.084 11 M CB 1.272 33.977 32.600 0.175 0.000 1.468 11 M HN 1.032 nan 8.290 nan 0.000 0.474 12 R N -0.444 120.047 120.500 -0.016 0.000 2.687 12 R HA 0.551 4.893 4.340 0.004 0.000 0.265 12 R C -3.286 172.957 176.300 -0.095 0.000 1.048 12 R CA -1.627 54.432 56.100 -0.067 0.000 0.884 12 R CB 0.082 30.357 30.300 -0.042 0.000 1.258 12 R HN 0.244 nan 8.270 nan 0.000 0.469 13 P HA 0.014 nan 4.420 nan 0.000 0.261 13 P C 0.701 177.926 177.300 -0.125 0.000 1.173 13 P CA 2.144 65.086 63.100 -0.263 0.000 0.760 13 P CB 0.597 31.935 31.700 -0.603 0.000 0.783 14 G N 1.911 110.668 108.800 -0.073 0.000 2.268 14 G HA2 -0.274 3.688 3.960 0.004 0.000 0.240 14 G HA3 -0.274 3.688 3.960 0.004 0.000 0.240 14 G C 0.327 175.230 174.900 0.005 0.000 1.010 14 G CA 0.055 45.142 45.100 -0.021 0.000 0.618 14 G HN 0.663 nan 8.290 nan 0.000 0.516 15 K N 1.119 121.527 120.400 0.013 0.000 2.270 15 K HA 0.492 4.814 4.320 0.004 0.000 0.276 15 K C -0.019 176.622 176.600 0.069 0.000 1.023 15 K CA -0.194 56.113 56.287 0.033 0.000 0.955 15 K CB 0.439 32.960 32.500 0.035 0.000 0.975 15 K HN 0.210 nan 8.250 nan 0.000 0.471 16 K N 3.746 124.177 120.400 0.052 0.000 2.426 16 K HA 0.255 4.577 4.320 0.004 0.000 0.254 16 K C -1.503 175.126 176.600 0.048 0.000 0.936 16 K CA -0.769 55.556 56.287 0.063 0.000 0.801 16 K CB 1.652 34.166 32.500 0.023 0.000 1.139 16 K HN 0.339 nan 8.250 nan 0.000 0.424 17 V N 5.326 125.278 119.914 0.062 0.000 2.439 17 V HA 0.355 4.478 4.120 0.004 0.000 0.282 17 V C -0.427 175.692 176.094 0.042 0.000 1.039 17 V CA -0.901 61.425 62.300 0.042 0.000 0.913 17 V CB 1.204 33.047 31.823 0.034 0.000 0.983 17 V HN 0.654 nan 8.190 nan 0.000 0.460 18 L N 6.696 127.936 121.223 0.028 0.000 2.333 18 L HA 0.786 5.129 4.340 0.004 0.000 0.280 18 L C -0.778 176.105 176.870 0.022 0.000 1.004 18 L CA 0.052 54.906 54.840 0.024 0.000 0.820 18 L CB 1.836 43.893 42.059 -0.003 0.000 1.247 18 L HN 0.412 nan 8.230 nan 0.000 0.416 19 V N 6.440 126.381 119.914 0.046 0.000 2.483 19 V HA 0.542 4.664 4.120 0.004 0.000 0.297 19 V C -0.158 175.930 176.094 -0.011 0.000 1.027 19 V CA -0.367 61.951 62.300 0.030 0.000 0.855 19 V CB 1.646 33.529 31.823 0.100 0.000 0.995 19 V HN 0.839 nan 8.190 nan 0.000 0.424 20 M N 3.373 122.869 119.600 -0.173 0.000 2.465 20 M HA 0.864 5.346 4.480 0.004 0.000 0.316 20 M C 0.294 176.226 176.300 -0.614 0.000 1.121 20 M CA -0.234 54.831 55.300 -0.393 0.000 0.934 20 M CB 2.478 34.925 32.600 -0.255 0.000 1.692 20 M HN 0.838 nan 8.290 nan 0.000 0.444 21 G N 2.045 110.145 108.800 -1.166 0.000 2.554 21 G HA2 0.729 4.692 3.960 0.004 0.000 0.306 21 G HA3 0.729 4.692 3.960 0.004 0.000 0.306 21 G C -2.033 172.379 174.900 -0.814 0.000 1.320 21 G CA -0.691 43.888 45.100 -0.868 0.000 0.800 21 G HN 0.632 nan 8.290 nan 0.000 0.481 22 I N 0.501 120.891 120.570 -0.300 0.000 2.533 22 I HA 0.378 4.550 4.170 0.004 0.000 0.290 22 I C -0.036 176.141 176.117 0.101 0.000 1.056 22 I CA -1.056 60.212 61.300 -0.053 0.000 1.057 22 I CB 2.250 40.214 38.000 -0.061 0.000 1.240 22 I HN 0.214 nan 8.210 nan 0.000 0.423 23 V N 4.621 124.675 119.914 0.233 0.000 2.715 23 V HA 0.043 4.165 4.120 0.004 0.000 0.299 23 V C 0.224 176.343 176.094 0.042 0.000 1.054 23 V CA -0.243 62.154 62.300 0.162 0.000 1.077 23 V CB 0.556 32.539 31.823 0.267 0.000 0.972 23 V HN 0.606 nan 8.190 nan 0.000 0.484 24 D N 1.841 122.227 120.400 -0.023 0.000 2.361 24 D HA 0.055 4.697 4.640 0.004 0.000 0.239 24 D C 0.918 177.180 176.300 -0.063 0.000 1.200 24 D CA -0.311 53.663 54.000 -0.044 0.000 0.915 24 D CB 0.738 41.508 40.800 -0.051 0.000 1.170 24 D HN 0.389 nan 8.370 nan 0.000 0.444 25 L N 1.492 122.691 121.223 -0.041 0.000 2.042 25 L HA -0.109 4.233 4.340 0.004 0.000 0.210 25 L C 0.425 177.262 176.870 -0.055 0.000 1.076 25 L CA 1.748 56.569 54.840 -0.032 0.000 0.749 25 L CB -0.148 41.901 42.059 -0.017 0.000 0.893 25 L HN 0.295 nan 8.230 nan 0.000 0.432 26 N N 0.721 119.379 118.700 -0.070 0.000 2.813 26 N HA 0.310 5.052 4.740 0.004 0.000 0.282 26 N C -2.553 172.884 175.510 -0.121 0.000 1.748 26 N CA -0.911 52.093 53.050 -0.077 0.000 0.860 26 N CB 0.514 38.979 38.487 -0.037 0.000 1.204 26 N HN 0.300 nan 8.380 nan 0.000 0.490 27 P HA 0.239 nan 4.420 nan 0.000 0.275 27 P C 0.274 177.447 177.300 -0.211 0.000 1.228 27 P CA 0.015 62.918 63.100 -0.330 0.000 0.786 27 P CB 2.124 33.352 31.700 -0.787 0.000 0.927 28 E N 0.434 120.620 120.200 -0.022 0.000 2.228 28 E HA 0.092 4.444 4.350 0.004 0.000 0.197 28 E C 0.653 177.410 176.600 0.261 0.000 0.909 28 E CA 0.791 57.250 56.400 0.098 0.000 0.911 28 E CB 0.356 30.093 29.700 0.061 0.000 0.887 28 E HN 0.705 nan 8.360 nan 0.000 0.481 29 S N -0.586 115.264 115.700 0.249 0.000 2.627 29 S HA 0.569 5.041 4.470 0.004 0.000 0.268 29 S C -1.165 173.600 174.600 0.274 0.000 1.130 29 S CA -1.045 57.318 58.200 0.272 0.000 0.819 29 S CB 0.834 64.092 63.200 0.098 0.000 1.100 29 S HN 0.178 nan 8.310 nan 0.000 0.465 30 F N -1.366 118.653 119.950 0.116 0.000 2.741 30 F HA 0.984 5.513 4.527 0.002 0.000 0.313 30 F C -0.997 174.785 175.800 -0.030 0.000 1.153 30 F CA -0.778 57.235 58.000 0.022 0.000 0.931 30 F CB 1.004 39.994 39.000 -0.018 0.000 1.335 30 F HN 1.133 nan 8.300 nan 0.000 0.460 31 A N 1.761 124.786 122.820 0.341 0.000 2.515 31 A HA 0.861 5.183 4.320 0.004 0.000 0.298 31 A C -1.716 175.990 177.584 0.203 0.000 1.059 31 A CA -0.799 51.346 52.037 0.180 0.000 0.698 31 A CB 1.613 20.655 19.000 0.071 0.000 1.289 31 A HN 0.815 nan 8.150 nan 0.000 0.404 32 I N 1.609 122.262 120.570 0.137 0.000 2.478 32 I HA 0.461 4.633 4.170 0.004 0.000 0.287 32 I C -0.371 175.761 176.117 0.025 0.000 1.042 32 I CA -0.127 61.233 61.300 0.100 0.000 1.067 32 I CB 2.271 40.340 38.000 0.115 0.000 1.233 32 I HN 0.579 nan 8.210 nan 0.000 0.431 33 S N 6.131 121.837 115.700 0.010 0.000 2.570 33 S HA 0.694 5.166 4.470 0.004 0.000 0.286 33 S C -1.102 173.467 174.600 -0.052 0.000 1.099 33 S CA -0.647 57.526 58.200 -0.045 0.000 0.913 33 S CB 2.380 65.565 63.200 -0.026 0.000 1.085 33 S HN 0.223 nan 8.310 nan 0.000 0.480 34 L N 2.769 123.931 121.223 -0.101 0.000 2.313 34 L HA 0.693 5.035 4.340 0.004 0.000 0.283 34 L C 0.564 177.420 176.870 -0.023 0.000 1.013 34 L CA 0.014 54.808 54.840 -0.078 0.000 0.816 34 L CB 1.119 43.079 42.059 -0.165 0.000 1.236 34 L HN 0.994 nan 8.230 nan 0.000 0.419 35 T N -1.019 113.537 114.554 0.004 0.000 2.888 35 T HA 0.510 4.863 4.350 0.004 0.000 0.288 35 T C -0.544 174.178 174.700 0.036 0.000 1.063 35 T CA -0.658 61.457 62.100 0.025 0.000 1.010 35 T CB 1.388 70.267 68.868 0.017 0.000 1.214 35 T HN 0.440 nan 8.240 nan 0.000 0.533 36 C N 2.173 121.499 119.300 0.044 0.000 2.168 36 C HA 0.859 5.321 4.460 0.004 0.000 0.333 36 C C 1.355 176.370 174.990 0.041 0.000 1.106 36 C CA 0.459 59.505 59.018 0.045 0.000 1.574 36 C CB -1.280 26.490 27.740 0.049 0.000 2.055 36 C HN 1.459 nan 8.230 nan 0.000 0.473 37 G N 4.224 113.053 108.800 0.049 0.000 2.756 37 G HA2 -0.075 3.887 3.960 0.004 0.000 0.678 37 G HA3 -0.075 3.887 3.960 0.004 0.000 0.678 37 G C -0.176 174.743 174.900 0.032 0.000 1.349 37 G CA 0.158 45.288 45.100 0.049 0.000 0.847 37 G HN 0.717 nan 8.290 nan 0.000 0.548 38 D N -1.126 119.285 120.400 0.018 0.000 2.501 38 D HA 0.359 5.001 4.640 0.004 0.000 0.224 38 D C 0.953 177.247 176.300 -0.010 0.000 1.202 38 D CA 0.574 54.571 54.000 -0.004 0.000 0.829 38 D CB 0.335 41.120 40.800 -0.025 0.000 1.023 38 D HN 0.660 nan 8.370 nan 0.000 0.499 39 S N 0.033 115.733 115.700 -0.001 0.000 2.552 39 S HA 0.005 4.477 4.470 0.004 0.000 0.289 39 S C 0.957 175.557 174.600 -0.000 0.000 1.304 39 S CA 0.026 58.225 58.200 -0.001 0.000 1.063 39 S CB 0.839 64.042 63.200 0.004 0.000 0.848 39 S HN 0.139 nan 8.310 nan 0.000 0.499 40 E N 2.507 122.706 120.200 -0.002 0.000 2.207 40 E HA 0.083 4.435 4.350 0.004 0.000 0.197 40 E C -0.051 176.552 176.600 0.005 0.000 0.914 40 E CA 0.396 56.797 56.400 0.002 0.000 0.914 40 E CB -0.078 29.621 29.700 -0.001 0.000 0.893 40 E HN 0.831 nan 8.360 nan 0.000 0.479 41 D N 1.143 121.545 120.400 0.003 0.000 2.499 41 D HA 0.243 4.885 4.640 0.004 0.000 0.225 41 D C -2.636 173.667 176.300 0.005 0.000 1.124 41 D CA -1.346 52.657 54.000 0.005 0.000 0.938 41 D CB 0.576 41.378 40.800 0.003 0.000 1.014 41 D HN -0.151 nan 8.370 nan 0.000 0.517 42 P HA 0.003 nan 4.420 nan 0.000 0.415 42 P C -2.813 174.493 177.300 0.011 0.000 1.744 42 P CA -0.560 62.545 63.100 0.009 0.000 1.339 42 P CB -0.012 31.693 31.700 0.009 0.000 2.734 43 P HA 0.177 nan 4.420 nan 0.000 0.262 43 P C 0.101 177.411 177.300 0.017 0.000 1.182 43 P CA 0.641 63.749 63.100 0.014 0.000 0.761 43 P CB 0.521 32.230 31.700 0.015 0.000 0.795 44 A N 3.602 126.432 122.820 0.017 0.000 2.425 44 A HA 0.111 4.433 4.320 0.004 0.000 0.242 44 A C 0.266 177.867 177.584 0.028 0.000 1.077 44 A CA -0.186 51.864 52.037 0.022 0.000 0.781 44 A CB -0.124 18.888 19.000 0.020 0.000 1.020 44 A HN 0.446 nan 8.150 nan 0.000 0.494 45 D N 0.144 120.565 120.400 0.036 0.000 2.443 45 D HA 0.313 4.955 4.640 0.004 0.000 0.239 45 D C -0.302 176.028 176.300 0.051 0.000 1.136 45 D CA 0.495 54.523 54.000 0.046 0.000 0.879 45 D CB 0.807 41.640 40.800 0.054 0.000 1.195 45 D HN 0.130 nan 8.370 nan 0.000 0.443 46 V N 2.478 122.426 119.914 0.057 0.000 2.347 46 V HA 0.355 4.477 4.120 0.004 0.000 0.280 46 V C 1.140 177.290 176.094 0.093 0.000 1.021 46 V CA -0.453 61.878 62.300 0.051 0.000 0.847 46 V CB 1.235 33.074 31.823 0.027 0.000 0.990 46 V HN 0.706 nan 8.190 nan 0.000 0.444 47 A N 5.269 128.156 122.820 0.112 0.000 1.929 47 A HA 0.276 4.598 4.320 0.004 0.000 0.216 47 A C 0.769 178.494 177.584 0.235 0.000 1.176 47 A CA 1.200 53.378 52.037 0.234 0.000 0.628 47 A CB 0.119 19.304 19.000 0.308 0.000 0.816 47 A HN 0.712 nan 8.150 nan 0.000 0.444 48 I N -1.168 119.383 120.570 -0.032 0.000 2.710 48 I HA 0.349 4.521 4.170 0.004 0.000 0.290 48 I C -1.822 174.110 176.117 -0.307 0.000 1.318 48 I CA -0.552 60.532 61.300 -0.361 0.000 1.045 48 I CB 1.992 39.632 38.000 -0.599 0.000 1.307 48 I HN 0.227 nan 8.210 nan 0.000 0.424 49 E N 7.993 127.994 120.200 -0.332 0.000 2.199 49 E HA 0.514 4.867 4.350 0.004 0.000 0.265 49 E C -1.914 174.567 176.600 -0.199 0.000 0.882 49 E CA -0.737 55.551 56.400 -0.187 0.000 0.759 49 E CB 1.802 31.438 29.700 -0.108 0.000 1.148 49 E HN 0.617 nan 8.360 nan 0.000 0.412 50 L N 4.635 125.793 121.223 -0.109 0.000 2.294 50 L HA 0.451 4.793 4.340 0.004 0.000 0.283 50 L C -0.409 176.418 176.870 -0.071 0.000 1.015 50 L CA -0.784 54.020 54.840 -0.061 0.000 0.831 50 L CB 1.123 43.219 42.059 0.060 0.000 1.217 50 L HN 0.369 nan 8.230 nan 0.000 0.420 51 K N 3.409 123.735 120.400 -0.124 0.000 2.425 51 K HA 0.673 4.995 4.320 0.004 0.000 0.259 51 K C -0.708 175.740 176.600 -0.253 0.000 0.978 51 K CA -0.259 55.923 56.287 -0.174 0.000 0.883 51 K CB 1.734 34.165 32.500 -0.115 0.000 1.110 51 K HN 0.577 nan 8.250 nan 0.000 0.436 52 A N 3.983 126.484 122.820 -0.533 0.000 2.269 52 A HA 0.481 4.803 4.320 0.004 0.000 0.302 52 A C -0.819 176.519 177.584 -0.410 0.000 1.266 52 A CA -0.657 51.053 52.037 -0.546 0.000 0.894 52 A CB 0.610 18.828 19.000 -1.303 0.000 1.147 52 A HN 0.502 nan 8.150 nan 0.000 0.537 53 V N 4.253 124.001 119.914 -0.277 0.000 2.334 53 V HA 0.220 4.343 4.120 0.004 0.000 0.281 53 V C 0.288 176.167 176.094 -0.357 0.000 1.016 53 V CA -0.080 62.103 62.300 -0.195 0.000 0.832 53 V CB 0.473 32.207 31.823 -0.150 0.000 0.999 53 V HN 0.907 nan 8.190 nan 0.000 0.439 54 F N 1.802 121.668 119.950 -0.139 0.000 2.325 54 F HA -0.101 4.431 4.527 0.008 0.000 0.299 54 F C 2.545 178.216 175.800 -0.214 0.000 1.090 54 F CA 1.652 59.537 58.000 -0.191 0.000 1.392 54 F CB -0.312 38.700 39.000 0.020 0.000 1.053 54 F HN 0.562 nan 8.300 nan 0.000 0.521 55 T N -0.554 114.008 114.554 0.014 0.000 2.746 55 T HA -0.161 4.191 4.350 0.004 0.000 0.267 55 T C 1.395 176.033 174.700 -0.102 0.000 1.039 55 T CA 1.985 64.071 62.100 -0.023 0.000 1.142 55 T CB -0.277 68.585 68.868 -0.010 0.000 0.866 55 T HN 0.222 nan 8.240 nan 0.000 0.444 56 D N 0.174 120.471 120.400 -0.173 0.000 2.349 56 D HA 0.129 4.771 4.640 0.004 0.000 0.214 56 D C 0.509 176.608 176.300 -0.334 0.000 1.063 56 D CA -0.081 53.802 54.000 -0.195 0.000 0.847 56 D CB -0.133 40.574 40.800 -0.154 0.000 0.933 56 D HN 0.397 nan 8.370 nan 0.000 0.513 57 R N 0.659 120.789 120.500 -0.616 0.000 3.336 57 R HA -0.138 4.205 4.340 0.004 0.000 0.260 57 R C -0.445 175.338 176.300 -0.861 0.000 1.032 57 R CA 0.531 55.874 56.100 -1.262 0.000 0.693 57 R CB -1.506 28.373 30.300 -0.701 0.000 1.134 57 R HN 0.202 nan 8.270 nan 0.000 0.433 58 Q N 0.572 120.024 119.800 -0.580 0.000 2.306 58 Q HA 0.453 4.795 4.340 0.004 0.000 0.265 58 Q C -0.683 175.319 176.000 0.004 0.000 1.022 58 Q CA -0.942 54.749 55.803 -0.186 0.000 0.853 58 Q CB 1.919 30.560 28.738 -0.161 0.000 1.327 58 Q HN 0.208 nan 8.270 nan 0.000 0.449 59 L N 3.846 125.096 121.223 0.045 0.000 2.366 59 L HA 0.429 4.771 4.340 0.004 0.000 0.266 59 L C -1.458 175.321 176.870 -0.151 0.000 1.010 59 L CA -0.077 54.767 54.840 0.006 0.000 0.879 59 L CB 0.597 42.687 42.059 0.052 0.000 1.228 59 L HN 0.483 nan 8.230 nan 0.000 0.439 60 L N 4.488 125.623 121.223 -0.147 0.000 2.312 60 L HA 0.609 4.951 4.340 0.004 0.000 0.281 60 L C -0.117 176.639 176.870 -0.190 0.000 1.070 60 L CA -0.704 54.040 54.840 -0.161 0.000 0.805 60 L CB 1.150 43.144 42.059 -0.109 0.000 1.174 60 L HN 0.503 nan 8.230 nan 0.000 0.434 61 R N 2.117 122.501 120.500 -0.195 0.000 2.670 61 R HA 0.622 4.964 4.340 0.004 0.000 0.289 61 R C -0.776 175.505 176.300 -0.032 0.000 0.965 61 R CA -0.685 55.288 56.100 -0.213 0.000 0.899 61 R CB 1.578 31.701 30.300 -0.294 0.000 1.173 61 R HN 0.530 nan 8.270 nan 0.000 0.456 62 N N -0.789 117.855 118.700 -0.093 0.000 3.261 62 N HA 0.421 5.163 4.740 0.004 0.000 0.248 62 N C -1.694 173.881 175.510 0.108 0.000 1.498 62 N CA -0.417 52.714 53.050 0.135 0.000 0.884 62 N CB 1.873 40.405 38.487 0.075 0.000 1.428 62 N HN 0.596 nan 8.380 nan 0.000 0.517 63 S N -1.050 114.791 115.700 0.234 0.000 2.667 63 S HA 0.748 5.220 4.470 0.004 0.000 0.292 63 S C -1.194 173.481 174.600 0.125 0.000 1.126 63 S CA -0.675 57.645 58.200 0.201 0.000 0.881 63 S CB 1.595 64.994 63.200 0.332 0.000 1.132 63 S HN 0.658 nan 8.310 nan 0.000 0.492 64 C N 1.815 121.174 119.300 0.099 0.000 2.505 64 C HA 0.701 5.163 4.460 0.004 0.000 0.342 64 C C -1.368 173.664 174.990 0.070 0.000 1.121 64 C CA -0.520 58.540 59.018 0.070 0.000 1.306 64 C CB -1.061 26.708 27.740 0.048 0.000 1.897 64 C HN 0.840 nan 8.230 nan 0.000 0.446 65 I N 5.455 126.064 120.570 0.064 0.000 2.439 65 I HA 0.316 4.489 4.170 0.004 0.000 0.285 65 I C 0.754 176.897 176.117 0.043 0.000 1.021 65 I CA -0.078 61.257 61.300 0.058 0.000 1.091 65 I CB 1.842 39.881 38.000 0.065 0.000 1.242 65 I HN 0.755 nan 8.210 nan 0.000 0.439 66 S N 4.461 120.184 115.700 0.037 0.000 3.614 66 S HA -0.214 4.258 4.470 0.004 0.000 0.360 66 S C 1.268 175.884 174.600 0.026 0.000 1.023 66 S CA 0.922 59.139 58.200 0.029 0.000 1.114 66 S CB -1.171 62.045 63.200 0.026 0.000 0.907 66 S HN 1.372 nan 8.310 nan 0.000 0.470 67 G N -0.205 108.612 108.800 0.028 0.000 2.234 67 G HA2 -0.298 3.664 3.960 0.004 0.000 0.260 67 G HA3 -0.298 3.664 3.960 0.004 0.000 0.260 67 G C -0.312 174.604 174.900 0.027 0.000 0.987 67 G CA 0.429 45.544 45.100 0.025 0.000 0.625 67 G HN 0.628 nan 8.290 nan 0.000 0.532 68 E N 1.537 121.756 120.200 0.031 0.000 2.194 68 E HA 0.321 4.673 4.350 0.004 0.000 0.284 68 E C 0.624 177.249 176.600 0.041 0.000 1.035 68 E CA -0.468 55.951 56.400 0.032 0.000 0.836 68 E CB 0.756 30.474 29.700 0.030 0.000 1.070 68 E HN 0.310 nan 8.360 nan 0.000 0.401 69 R N 1.468 121.991 120.500 0.038 0.000 2.490 69 R HA 0.303 4.645 4.340 0.004 0.000 0.280 69 R C 0.712 177.044 176.300 0.055 0.000 1.077 69 R CA -0.146 55.983 56.100 0.048 0.000 1.065 69 R CB 0.751 31.073 30.300 0.036 0.000 1.003 69 R HN 0.565 nan 8.270 nan 0.000 0.470 70 G N 0.577 109.426 108.800 0.080 0.000 2.574 70 G HA2 0.057 4.019 3.960 0.004 0.000 0.248 70 G HA3 0.057 4.019 3.960 0.004 0.000 0.248 70 G C -0.684 174.254 174.900 0.063 0.000 1.422 70 G CA -0.417 44.729 45.100 0.076 0.000 1.051 70 G HN 0.605 nan 8.290 nan 0.000 0.560 71 E N 0.035 120.266 120.200 0.052 0.000 2.290 71 E HA 0.141 4.493 4.350 0.004 0.000 0.277 71 E C -0.173 176.466 176.600 0.064 0.000 1.035 71 E CA -0.144 56.276 56.400 0.034 0.000 0.873 71 E CB 0.543 30.243 29.700 0.001 0.000 1.029 71 E HN 0.391 nan 8.360 nan 0.000 0.419 72 E N 4.187 124.411 120.200 0.040 0.000 2.289 72 E HA 0.044 4.397 4.350 0.004 0.000 0.278 72 E C -0.835 175.775 176.600 0.017 0.000 1.032 72 E CA -0.189 56.233 56.400 0.037 0.000 0.854 72 E CB 0.799 30.502 29.700 0.004 0.000 1.046 72 E HN 0.506 nan 8.360 nan 0.000 0.409 73 Q N 2.063 121.877 119.800 0.024 0.000 2.309 73 Q HA 0.283 4.625 4.340 0.004 0.000 0.264 73 Q C -0.090 175.845 176.000 -0.108 0.000 1.008 73 Q CA -0.424 55.366 55.803 -0.023 0.000 0.853 73 Q CB 2.028 30.782 28.738 0.027 0.000 1.314 73 Q HN 0.712 nan 8.270 nan 0.000 0.448 74 S N -0.923 114.707 115.700 -0.116 0.000 2.684 74 S HA 0.254 4.726 4.470 0.004 0.000 0.268 74 S C 0.594 175.112 174.600 -0.136 0.000 1.075 74 S CA -0.065 58.048 58.200 -0.145 0.000 1.184 74 S CB 0.444 63.585 63.200 -0.097 0.000 1.129 74 S HN 0.644 nan 8.310 nan 0.000 0.630 75 A N 2.970 125.731 122.820 -0.099 0.000 2.566 75 A HA 0.503 4.825 4.320 0.004 0.000 0.245 75 A C 0.294 177.841 177.584 -0.061 0.000 1.056 75 A CA 0.132 52.132 52.037 -0.062 0.000 0.757 75 A CB -0.906 18.076 19.000 -0.031 0.000 0.979 75 A HN 1.079 nan 8.150 nan 0.000 0.508 76 I N -0.090 120.451 120.570 -0.050 0.000 2.913 76 I HA 0.557 4.730 4.170 0.004 0.000 0.302 76 I C -2.429 173.635 176.117 -0.089 0.000 1.246 76 I CA -2.240 59.021 61.300 -0.066 0.000 1.010 76 I CB 1.636 39.584 38.000 -0.087 0.000 1.259 76 I HN 0.323 nan 8.210 nan 0.000 0.434 77 P HA 0.065 nan 4.420 nan 0.000 0.217 77 P C -1.000 176.315 177.300 0.026 0.000 1.151 77 P CA 1.326 64.375 63.100 -0.086 0.000 0.828 77 P CB -0.078 31.550 31.700 -0.120 0.000 0.788 78 Y N -5.173 115.140 120.300 0.022 0.000 2.677 78 Y HA 0.510 5.062 4.550 0.004 0.000 0.334 78 Y C -1.347 174.583 175.900 0.050 0.000 1.196 78 Y CA -2.309 55.812 58.100 0.035 0.000 1.059 78 Y CB -0.006 38.461 38.460 0.011 0.000 1.315 78 Y HN -0.281 nan 8.280 nan 0.000 0.455 79 F N 5.889 125.893 119.950 0.089 0.000 2.413 79 F HA 0.513 5.041 4.527 0.002 0.000 0.359 79 F C -1.590 174.234 175.800 0.041 0.000 1.122 79 F CA -2.830 55.148 58.000 -0.037 0.000 1.160 79 F CB 1.375 40.347 39.000 -0.047 0.000 1.146 79 F HN 0.430 nan 8.300 nan 0.000 0.514 80 P HA -0.043 nan 4.420 nan 0.000 0.236 80 P C -0.404 176.504 177.300 -0.653 0.000 1.177 80 P CA 0.685 63.486 63.100 -0.500 0.000 0.773 80 P CB 0.001 31.314 31.700 -0.645 0.000 0.878 81 F N 0.775 120.379 119.950 -0.577 0.000 2.404 81 F HA 0.429 4.957 4.527 0.002 0.000 0.339 81 F C 0.964 176.915 175.800 0.251 0.000 1.105 81 F CA -1.138 56.761 58.000 -0.169 0.000 1.087 81 F CB 0.839 39.701 39.000 -0.229 0.000 1.143 81 F HN -0.295 nan 8.300 nan 0.000 0.491 82 I N 3.998 124.874 120.570 0.510 0.000 2.545 82 I HA 0.347 4.519 4.170 0.004 0.000 0.292 82 I C -2.457 173.878 176.117 0.363 0.000 1.040 82 I CA -2.476 59.084 61.300 0.434 0.000 1.068 82 I CB 2.410 40.568 38.000 0.263 0.000 1.251 82 I HN 0.276 nan 8.210 nan 0.000 0.424 83 P HA -0.058 nan 4.420 nan 0.000 0.264 83 P C 0.060 177.419 177.300 0.098 0.000 1.179 83 P CA 0.641 63.794 63.100 0.088 0.000 0.763 83 P CB 0.324 32.044 31.700 0.034 0.000 0.806 84 D N -0.185 120.253 120.400 0.064 0.000 3.067 84 D HA -0.222 4.420 4.640 0.004 0.000 0.216 84 D C -0.093 176.259 176.300 0.086 0.000 1.162 84 D CA 1.362 55.398 54.000 0.059 0.000 0.960 84 D CB -1.004 39.819 40.800 0.038 0.000 1.129 84 D HN 0.547 nan 8.370 nan 0.000 0.408 85 Q N -0.188 119.699 119.800 0.146 0.000 2.282 85 Q HA 0.553 4.896 4.340 0.004 0.000 0.260 85 Q C -2.617 173.503 176.000 0.200 0.000 0.964 85 Q CA -2.001 53.897 55.803 0.158 0.000 0.880 85 Q CB 1.790 30.637 28.738 0.183 0.000 1.286 85 Q HN -0.052 nan 8.270 nan 0.000 0.445 86 P HA 0.103 nan 4.420 nan 0.000 0.269 86 P C -1.322 176.084 177.300 0.176 0.000 1.215 86 P CA 0.162 63.285 63.100 0.039 0.000 0.780 86 P CB 0.265 31.951 31.700 -0.023 0.000 0.898 87 F N -0.632 119.374 119.950 0.093 0.000 2.626 87 F HA 0.741 5.269 4.527 0.002 0.000 0.311 87 F C -0.996 174.867 175.800 0.105 0.000 1.088 87 F CA -1.484 56.612 58.000 0.160 0.000 0.949 87 F CB 1.844 41.056 39.000 0.353 0.000 1.322 87 F HN 0.116 nan 8.300 nan 0.000 0.461 88 R N 2.531 123.248 120.500 0.362 0.000 2.502 88 R HA 0.764 5.106 4.340 0.004 0.000 0.300 88 R C -2.477 174.033 176.300 0.350 0.000 0.984 88 R CA -0.658 55.567 56.100 0.208 0.000 0.882 88 R CB 2.078 32.427 30.300 0.082 0.000 1.180 88 R HN 0.783 nan 8.270 nan 0.000 0.444 89 V N 4.102 124.227 119.914 0.352 0.000 2.495 89 V HA 0.402 4.524 4.120 0.004 0.000 0.298 89 V C -0.608 175.595 176.094 0.182 0.000 1.031 89 V CA -0.615 61.865 62.300 0.301 0.000 0.871 89 V CB 1.889 33.922 31.823 0.350 0.000 0.988 89 V HN 0.819 nan 8.190 nan 0.000 0.432 90 E N 4.822 125.128 120.200 0.176 0.000 2.224 90 E HA 0.571 4.923 4.350 0.004 0.000 0.265 90 E C -1.280 175.444 176.600 0.206 0.000 0.878 90 E CA -0.515 55.978 56.400 0.155 0.000 0.759 90 E CB 2.693 32.450 29.700 0.095 0.000 1.164 90 E HN 0.540 nan 8.360 nan 0.000 0.414 91 I N 3.989 124.642 120.570 0.139 0.000 2.354 91 I HA 0.216 4.389 4.170 0.004 0.000 0.286 91 I C -0.882 175.363 176.117 0.212 0.000 1.007 91 I CA -0.870 60.506 61.300 0.125 0.000 1.167 91 I CB 0.875 38.866 38.000 -0.014 0.000 1.320 91 I HN 0.264 nan 8.210 nan 0.000 0.458 92 L N 7.887 129.288 121.223 0.297 0.000 2.282 92 L HA 0.452 4.795 4.340 0.004 0.000 0.288 92 L C -0.420 176.631 176.870 0.301 0.000 1.033 92 L CA -0.057 54.951 54.840 0.281 0.000 0.807 92 L CB 1.279 43.549 42.059 0.352 0.000 1.209 92 L HN 0.731 nan 8.230 nan 0.000 0.423 93 C N 6.042 125.494 119.300 0.254 0.000 2.325 93 C HA 0.536 4.998 4.460 0.004 0.000 0.347 93 C C 0.190 175.178 174.990 -0.003 0.000 1.263 93 C CA -0.352 58.756 59.018 0.151 0.000 1.806 93 C CB -0.789 27.037 27.740 0.144 0.000 2.405 93 C HN 0.950 nan 8.230 nan 0.000 0.537 94 E N 3.262 123.419 120.200 -0.071 0.000 2.316 94 E HA 0.280 4.632 4.350 0.004 0.000 0.258 94 E C 0.566 177.111 176.600 -0.090 0.000 0.952 94 E CA -0.838 55.506 56.400 -0.095 0.000 0.818 94 E CB 0.822 30.477 29.700 -0.075 0.000 1.260 94 E HN 0.719 nan 8.360 nan 0.000 0.416 95 H N 0.909 119.977 119.070 -0.004 0.000 2.265 95 H HA -0.100 4.459 4.556 0.004 0.000 0.295 95 H C -0.835 174.535 175.328 0.071 0.000 1.084 95 H CA 2.008 58.070 56.048 0.022 0.000 1.261 95 H CB -0.781 28.985 29.762 0.008 0.000 1.360 95 H HN 0.427 nan 8.280 nan 0.000 0.487 96 P HA 0.076 nan 4.420 nan 0.000 0.257 96 P C 0.299 177.322 177.300 -0.462 0.000 1.241 96 P CA 0.583 63.687 63.100 0.007 0.000 0.816 96 P CB 0.834 32.570 31.700 0.060 0.000 1.150 97 R N -1.769 118.254 120.500 -0.795 0.000 2.728 97 R HA 0.419 4.761 4.340 0.004 0.000 0.274 97 R C -1.700 174.107 176.300 -0.822 0.000 1.030 97 R CA -0.796 54.603 56.100 -1.169 0.000 0.876 97 R CB 0.010 29.543 30.300 -1.278 0.000 1.259 97 R HN -0.292 nan 8.270 nan 0.000 0.468 98 F N 0.628 120.357 119.950 -0.368 0.000 2.399 98 F HA 0.532 5.061 4.527 0.004 0.000 0.334 98 F C 0.672 176.399 175.800 -0.122 0.000 1.097 98 F CA -0.579 57.372 58.000 -0.082 0.000 1.076 98 F CB 1.578 40.628 39.000 0.082 0.000 1.162 98 F HN 0.410 nan 8.300 nan 0.000 0.495 99 R N 2.291 122.827 120.500 0.061 0.000 2.387 99 R HA 0.720 5.063 4.340 0.004 0.000 0.314 99 R C -2.002 174.106 176.300 -0.321 0.000 0.958 99 R CA -0.475 55.512 56.100 -0.187 0.000 0.846 99 R CB 1.208 31.384 30.300 -0.207 0.000 1.147 99 R HN 0.537 nan 8.270 nan 0.000 0.447 100 V N 5.791 125.352 119.914 -0.589 0.000 2.435 100 V HA 0.493 4.616 4.120 0.004 0.000 0.290 100 V C -0.745 174.883 176.094 -0.776 0.000 1.030 100 V CA -0.517 61.416 62.300 -0.611 0.000 0.881 100 V CB 1.206 32.519 31.823 -0.851 0.000 0.983 100 V HN 0.592 nan 8.190 nan 0.000 0.445 101 F N 3.210 123.035 119.950 -0.207 0.000 2.469 101 F HA 0.732 5.261 4.527 0.003 0.000 0.332 101 F C -0.032 175.722 175.800 -0.076 0.000 1.103 101 F CA -0.922 56.999 58.000 -0.132 0.000 0.979 101 F CB 2.029 40.981 39.000 -0.080 0.000 1.137 101 F HN 0.159 nan 8.300 nan 0.000 0.463 102 V N 1.969 121.953 119.914 0.118 0.000 2.531 102 V HA 0.301 4.423 4.120 0.004 0.000 0.301 102 V C -0.772 175.418 176.094 0.160 0.000 1.034 102 V CA -1.204 61.165 62.300 0.115 0.000 0.865 102 V CB 1.498 33.296 31.823 -0.043 0.000 0.995 102 V HN 0.810 nan 8.190 nan 0.000 0.424 103 D N 3.954 124.457 120.400 0.172 0.000 2.708 103 D HA -0.191 4.452 4.640 0.004 0.000 0.236 103 D C 1.312 177.683 176.300 0.118 0.000 1.146 103 D CA 1.818 55.908 54.000 0.150 0.000 0.662 103 D CB -1.129 39.769 40.800 0.163 0.000 1.059 103 D HN 1.522 nan 8.370 nan 0.000 0.428 104 G N -0.881 107.943 108.800 0.041 0.000 2.176 104 G HA2 -0.329 3.633 3.960 0.004 0.000 0.253 104 G HA3 -0.329 3.633 3.960 0.004 0.000 0.253 104 G C 0.068 174.781 174.900 -0.312 0.000 0.979 104 G CA 0.634 45.638 45.100 -0.160 0.000 0.641 104 G HN 0.688 nan 8.290 nan 0.000 0.530 105 H N -0.678 118.525 119.070 0.222 0.000 2.768 105 H HA 0.607 5.165 4.556 0.003 0.000 0.371 105 H C -0.077 175.370 175.328 0.198 0.000 1.151 105 H CA -0.684 55.516 56.048 0.253 0.000 1.165 105 H CB 1.303 31.158 29.762 0.154 0.000 1.722 105 H HN 0.124 nan 8.280 nan 0.000 0.543 106 Q N 2.177 122.096 119.800 0.198 0.000 2.300 106 Q HA -0.012 4.330 4.340 0.004 0.000 0.280 106 Q C -0.455 175.424 176.000 -0.201 0.000 1.033 106 Q CA 0.245 55.856 55.803 -0.320 0.000 0.903 106 Q CB 0.888 29.436 28.738 -0.318 0.000 1.195 106 Q HN 0.635 nan 8.270 nan 0.000 0.386 107 L N 5.851 126.852 121.223 -0.369 0.000 2.653 107 L HA 0.327 4.669 4.340 0.004 0.000 0.230 107 L C -0.468 176.343 176.870 -0.098 0.000 1.055 107 L CA 0.774 55.459 54.840 -0.258 0.000 0.880 107 L CB 0.442 42.326 42.059 -0.293 0.000 1.195 107 L HN 0.675 nan 8.230 nan 0.000 0.492 108 F N -3.784 116.075 119.950 -0.152 0.000 2.799 108 F HA 0.560 5.089 4.527 0.003 0.000 0.316 108 F C -1.590 174.171 175.800 -0.064 0.000 1.155 108 F CA -1.617 56.335 58.000 -0.080 0.000 0.916 108 F CB 0.191 39.169 39.000 -0.036 0.000 1.294 108 F HN -0.347 nan 8.300 nan 0.000 0.447 109 D N 0.792 121.361 120.400 0.282 0.000 2.299 109 D HA 0.519 5.161 4.640 0.004 0.000 0.243 109 D C -1.758 174.812 176.300 0.451 0.000 0.982 109 D CA -0.081 54.041 54.000 0.202 0.000 0.924 109 D CB 2.574 43.416 40.800 0.070 0.000 1.238 109 D HN 0.587 nan 8.370 nan 0.000 0.484 110 F N 1.869 121.921 119.950 0.171 0.000 2.659 110 F HA 0.281 4.811 4.527 0.004 0.000 0.342 110 F C -1.261 174.583 175.800 0.073 0.000 1.168 110 F CA -0.747 57.393 58.000 0.234 0.000 1.003 110 F CB 0.526 39.708 39.000 0.304 0.000 1.267 110 F HN 0.136 nan 8.300 nan 0.000 0.463 111 Y N 4.418 124.510 120.300 -0.348 0.000 2.411 111 Y HA 0.165 4.717 4.550 0.004 0.000 0.333 111 Y C 0.933 176.623 175.900 -0.350 0.000 1.186 111 Y CA -0.062 57.827 58.100 -0.352 0.000 1.381 111 Y CB 0.184 38.492 38.460 -0.252 0.000 1.273 111 Y HN 0.383 nan 8.280 nan 0.000 0.546 112 H N 4.039 123.090 119.070 -0.032 0.000 3.070 112 H HA 0.047 4.605 4.556 0.004 0.000 0.313 112 H C 0.605 175.950 175.328 0.028 0.000 0.997 112 H CA 0.677 56.724 56.048 -0.001 0.000 1.438 112 H CB 0.671 30.384 29.762 -0.082 0.000 1.455 112 H HN 0.727 nan 8.280 nan 0.000 0.575 113 R N 2.421 123.058 120.500 0.228 0.000 2.140 113 R HA 0.275 4.618 4.340 0.004 0.000 0.200 113 R C 0.523 176.913 176.300 0.151 0.000 1.069 113 R CA 0.067 56.255 56.100 0.148 0.000 1.088 113 R CB 0.713 31.106 30.300 0.154 0.000 1.012 113 R HN 0.406 nan 8.270 nan 0.000 0.500 114 I N 2.820 123.508 120.570 0.197 0.000 2.337 114 I HA -0.004 4.168 4.170 0.004 0.000 0.291 114 I C 0.865 177.023 176.117 0.069 0.000 1.046 114 I CA -0.117 61.262 61.300 0.132 0.000 1.324 114 I CB 1.480 39.574 38.000 0.155 0.000 1.409 114 I HN 0.184 nan 8.210 nan 0.000 0.494 115 Q N 3.094 122.912 119.800 0.030 0.000 2.269 115 Q HA -0.018 4.324 4.340 0.004 0.000 0.201 115 Q C 1.031 176.992 176.000 -0.064 0.000 0.946 115 Q CA 0.667 56.455 55.803 -0.025 0.000 0.877 115 Q CB -0.204 28.536 28.738 0.004 0.000 0.963 115 Q HN 0.740 nan 8.270 nan 0.000 0.472 116 T N -0.800 113.737 114.554 -0.027 0.000 3.185 116 T HA 0.351 4.704 4.350 0.004 0.000 0.287 116 T C 1.366 176.043 174.700 -0.039 0.000 1.051 116 T CA -0.206 61.877 62.100 -0.028 0.000 1.051 116 T CB -0.160 68.707 68.868 -0.001 0.000 1.034 116 T HN 0.035 nan 8.240 nan 0.000 0.685 117 L N 2.284 123.451 121.223 -0.094 0.000 2.127 117 L HA -0.132 4.210 4.340 0.004 0.000 0.211 117 L C 2.975 179.831 176.870 -0.024 0.000 1.089 117 L CA 1.470 56.252 54.840 -0.097 0.000 0.757 117 L CB -0.791 41.149 42.059 -0.198 0.000 0.899 117 L HN 0.759 nan 8.230 nan 0.000 0.434 118 S N -0.003 115.685 115.700 -0.021 0.000 2.447 118 S HA -0.075 4.398 4.470 0.004 0.000 0.233 118 S C 2.057 176.664 174.600 0.011 0.000 1.006 118 S CA 0.685 58.883 58.200 -0.003 0.000 0.957 118 S CB -0.270 62.929 63.200 -0.002 0.000 0.773 118 S HN 0.358 nan 8.310 nan 0.000 0.507 119 A N 1.353 124.183 122.820 0.018 0.000 2.119 119 A HA 0.355 4.677 4.320 0.004 0.000 0.217 119 A C 1.139 178.746 177.584 0.039 0.000 1.153 119 A CA 0.216 52.271 52.037 0.031 0.000 0.692 119 A CB -0.619 18.400 19.000 0.032 0.000 0.799 119 A HN 0.607 nan 8.150 nan 0.000 0.458 120 I N 1.853 122.451 120.570 0.047 0.000 2.278 120 I HA 0.040 4.212 4.170 0.004 0.000 0.300 120 I C -0.027 176.102 176.117 0.020 0.000 1.174 120 I CA -0.097 61.241 61.300 0.064 0.000 1.347 120 I CB 0.207 38.291 38.000 0.141 0.000 1.473 120 I HN 0.312 nan 8.210 nan 0.000 0.595 121 D N 1.750 122.144 120.400 -0.010 0.000 2.538 121 D HA 0.111 4.753 4.640 0.004 0.000 0.231 121 D C 0.013 176.229 176.300 -0.141 0.000 1.229 121 D CA -0.212 53.721 54.000 -0.112 0.000 0.828 121 D CB 0.509 41.256 40.800 -0.089 0.000 1.035 121 D HN 0.165 nan 8.370 nan 0.000 0.495 122 T N 0.608 115.135 114.554 -0.046 0.000 2.952 122 T HA 0.485 4.837 4.350 0.004 0.000 0.305 122 T C -0.968 173.724 174.700 -0.013 0.000 1.064 122 T CA -0.691 61.397 62.100 -0.020 0.000 1.008 122 T CB 2.029 70.906 68.868 0.015 0.000 1.078 122 T HN 0.191 nan 8.240 nan 0.000 0.459 123 I N 2.409 122.980 120.570 0.001 0.000 2.378 123 I HA 0.588 4.760 4.170 0.004 0.000 0.291 123 I C -0.906 175.246 176.117 0.059 0.000 0.992 123 I CA -0.330 60.995 61.300 0.040 0.000 1.154 123 I CB 0.721 38.778 38.000 0.094 0.000 1.315 123 I HN 0.388 nan 8.210 nan 0.000 0.448 124 K N 8.052 128.490 120.400 0.064 0.000 2.292 124 K HA 0.671 4.993 4.320 0.004 0.000 0.257 124 K C -1.331 175.352 176.600 0.138 0.000 0.940 124 K CA -0.624 55.710 56.287 0.078 0.000 0.811 124 K CB 2.219 34.739 32.500 0.033 0.000 1.120 124 K HN 0.551 nan 8.250 nan 0.000 0.428 125 I N 2.927 123.627 120.570 0.217 0.000 2.582 125 I HA 0.375 4.547 4.170 0.004 0.000 0.292 125 I C -0.883 175.333 176.117 0.165 0.000 1.066 125 I CA -0.925 60.487 61.300 0.186 0.000 1.053 125 I CB 2.106 40.215 38.000 0.182 0.000 1.241 125 I HN 0.730 nan 8.210 nan 0.000 0.421 126 N N 3.929 122.707 118.700 0.130 0.000 2.961 126 N HA 0.813 5.556 4.740 0.004 0.000 0.245 126 N C -0.569 175.022 175.510 0.135 0.000 1.404 126 N CA -0.092 53.027 53.050 0.115 0.000 0.880 126 N CB 1.856 40.402 38.487 0.099 0.000 1.461 126 N HN 0.962 nan 8.380 nan 0.000 0.510 127 G N -0.050 108.820 108.800 0.116 0.000 2.396 127 G HA2 -0.058 3.904 3.960 0.004 0.000 0.254 127 G HA3 -0.058 3.904 3.960 0.004 0.000 0.254 127 G C -1.809 173.162 174.900 0.119 0.000 1.248 127 G CA -0.392 44.799 45.100 0.152 0.000 1.033 127 G HN 0.677 nan 8.290 nan 0.000 0.502 128 D N 1.817 122.314 120.400 0.162 0.000 2.688 128 D HA 0.412 5.054 4.640 0.004 0.000 0.228 128 D C 0.864 177.188 176.300 0.040 0.000 1.116 128 D CA 0.900 54.949 54.000 0.083 0.000 1.023 128 D CB -0.456 40.373 40.800 0.048 0.000 1.100 128 D HN 0.788 nan 8.370 nan 0.000 0.487 129 L N -2.495 118.714 121.223 -0.023 0.000 2.600 129 L HA 0.600 4.943 4.340 0.004 0.000 0.257 129 L C -1.525 175.300 176.870 -0.074 0.000 1.048 129 L CA -1.166 53.627 54.840 -0.078 0.000 0.869 129 L CB 1.834 43.737 42.059 -0.259 0.000 1.482 129 L HN -0.325 nan 8.230 nan 0.000 0.408 130 Q N 1.521 121.272 119.800 -0.082 0.000 2.331 130 Q HA 0.648 4.990 4.340 0.004 0.000 0.267 130 Q C -1.073 174.827 176.000 -0.167 0.000 1.006 130 Q CA -0.252 55.487 55.803 -0.106 0.000 0.818 130 Q CB 2.788 31.473 28.738 -0.088 0.000 1.276 130 Q HN 0.498 nan 8.270 nan 0.000 0.450 131 I N 1.867 122.318 120.570 -0.200 0.000 2.371 131 I HA 0.129 4.302 4.170 0.004 0.000 0.290 131 I C 1.023 176.992 176.117 -0.247 0.000 1.028 131 I CA 0.017 61.159 61.300 -0.263 0.000 1.345 131 I CB 1.236 39.024 38.000 -0.354 0.000 1.407 131 I HN 0.839 nan 8.210 nan 0.000 0.501 132 T N 1.805 116.206 114.554 -0.257 0.000 3.000 132 T HA 0.275 4.627 4.350 0.004 0.000 0.248 132 T C 0.541 175.135 174.700 -0.177 0.000 1.034 132 T CA 0.005 61.984 62.100 -0.202 0.000 1.060 132 T CB 0.296 69.046 68.868 -0.197 0.000 0.983 132 T HN 0.473 nan 8.240 nan 0.000 0.482 133 K N 1.179 121.464 120.400 -0.190 0.000 2.523 133 K HA 0.636 4.959 4.320 0.004 0.000 0.257 133 K C -0.862 175.662 176.600 -0.127 0.000 0.932 133 K CA -0.998 55.206 56.287 -0.139 0.000 0.812 133 K CB 2.476 34.907 32.500 -0.116 0.000 1.326 133 K HN 0.079 nan 8.250 nan 0.000 0.433 134 L N 0.000 121.171 121.223 -0.086 0.000 2.949 134 L HA 0.000 4.342 4.340 0.004 0.000 0.249 134 L CA 0.000 54.815 54.840 -0.042 0.000 0.813 134 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 134 L HN 0.000 nan 8.230 nan 0.000 0.502