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 1oau_1_J DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQSGAE LVKPGASVKL ScKASGYTFT SYWMHWVKQR PGRGLEWIGR DATA SEQUENCE IDPNGGGTKY NEKFKSKATL TVDKPSSTAY MQLSSLTSED SAVYYcARMW DATA SEQUENCE YYGTYYFDYW GQGTTLTVSS AA 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.529 176.600 -0.118 0.000 1.382 1 E CA 0.000 56.367 56.400 -0.056 0.000 0.976 1 E CB 0.000 29.684 29.700 -0.026 0.000 0.812 2 V N 2.675 122.418 119.914 -0.285 0.000 2.521 2 V HA 0.266 4.386 4.120 0.000 0.000 0.286 2 V C -0.058 175.801 176.094 -0.391 0.000 1.034 2 V CA 0.785 62.815 62.300 -0.451 0.000 1.045 2 V CB 1.092 32.259 31.823 -1.093 0.000 0.974 2 V HN 0.206 nan 8.190 nan 0.000 0.480 3 Q N 4.079 123.788 119.800 -0.151 0.000 2.315 3 Q HA 0.593 4.933 4.340 0.000 0.000 0.273 3 Q C -1.481 174.536 176.000 0.028 0.000 1.053 3 Q CA -0.595 55.180 55.803 -0.047 0.000 0.817 3 Q CB 2.579 31.308 28.738 -0.014 0.000 1.326 3 Q HN 0.641 nan 8.270 nan 0.000 0.423 4 L N 3.055 124.315 121.223 0.061 0.000 2.324 4 L HA 0.391 4.731 4.340 0.000 0.000 0.274 4 L C -0.803 176.102 176.870 0.059 0.000 1.012 4 L CA -0.694 54.188 54.840 0.071 0.000 0.859 4 L CB 1.482 43.591 42.059 0.083 0.000 1.224 4 L HN 0.460 nan 8.230 nan 0.000 0.429 5 Q N 3.419 123.239 119.800 0.033 0.000 2.368 5 Q HA 0.310 4.650 4.340 0.000 0.000 0.256 5 Q C -0.795 175.224 176.000 0.032 0.000 0.980 5 Q CA -0.097 55.727 55.803 0.035 0.000 0.887 5 Q CB 1.104 29.855 28.738 0.021 0.000 1.221 5 Q HN 0.472 nan 8.270 nan 0.000 0.458 6 Q N 1.360 121.191 119.800 0.052 0.000 2.221 6 Q HA 0.468 4.808 4.340 0.000 0.000 0.242 6 Q C -0.078 175.965 176.000 0.072 0.000 0.940 6 Q CA -0.605 55.240 55.803 0.071 0.000 0.896 6 Q CB 1.186 29.975 28.738 0.087 0.000 1.226 6 Q HN 0.848 nan 8.270 nan 0.000 0.463 7 S N -0.039 115.715 115.700 0.091 0.000 2.596 7 S HA 0.315 4.785 4.470 0.000 0.000 0.260 7 S C 0.551 175.191 174.600 0.067 0.000 1.336 7 S CA -0.577 57.670 58.200 0.078 0.000 0.993 7 S CB 0.386 63.642 63.200 0.092 0.000 0.923 7 S HN 0.709 nan 8.310 nan 0.000 0.567 8 G N -0.255 108.578 108.800 0.055 0.000 2.634 8 G HA2 0.493 4.453 3.960 0.000 0.000 0.255 8 G HA3 0.493 4.453 3.960 0.000 0.000 0.255 8 G C 0.305 175.234 174.900 0.049 0.000 1.205 8 G CA -0.494 44.633 45.100 0.046 0.000 0.884 8 G HN 1.241 nan 8.290 nan 0.000 0.549 9 A N 0.000 122.846 122.820 0.042 0.000 2.583 9 A HA 0.396 4.716 4.320 0.000 0.000 0.231 9 A C 0.424 178.035 177.584 0.044 0.000 1.065 9 A CA 0.473 52.537 52.037 0.044 0.000 0.760 9 A CB 0.153 19.175 19.000 0.036 0.000 1.001 9 A HN 0.584 nan 8.150 nan 0.000 0.509 10 E N -0.097 120.133 120.200 0.050 0.000 2.266 10 E HA 0.527 4.877 4.350 0.000 0.000 0.268 10 E C -1.729 174.896 176.600 0.042 0.000 0.879 10 E CA -0.735 55.691 56.400 0.043 0.000 0.762 10 E CB 2.122 31.848 29.700 0.044 0.000 1.199 10 E HN 0.456 nan 8.360 nan 0.000 0.422 11 L N 3.129 124.372 121.223 0.032 0.000 2.406 11 L HA 0.428 4.768 4.340 0.000 0.000 0.270 11 L C -1.130 175.754 176.870 0.023 0.000 0.982 11 L CA -0.788 54.070 54.840 0.029 0.000 0.843 11 L CB 1.500 43.574 42.059 0.024 0.000 1.225 11 L HN 0.377 nan 8.230 nan 0.000 0.412 12 V N 1.547 121.475 119.914 0.024 0.000 3.078 12 V HA 0.673 4.793 4.120 0.000 0.000 0.311 12 V C -0.389 175.714 176.094 0.015 0.000 1.138 12 V CA -1.045 61.264 62.300 0.016 0.000 1.007 12 V CB 1.972 33.802 31.823 0.011 0.000 1.045 12 V HN 0.687 nan 8.190 nan 0.000 0.432 13 K N 2.527 122.932 120.400 0.008 0.000 2.202 13 K HA 0.501 4.821 4.320 0.000 0.000 0.264 13 K C -2.601 174.003 176.600 0.006 0.000 1.010 13 K CA -1.530 54.761 56.287 0.007 0.000 0.940 13 K CB 0.672 33.174 32.500 0.003 0.000 0.983 13 K HN 0.556 nan 8.250 nan 0.000 0.475 14 P HA -0.010 nan 4.420 nan 0.000 0.268 14 P C 0.463 177.763 177.300 -0.001 0.000 1.204 14 P CA 0.694 63.797 63.100 0.006 0.000 0.768 14 P CB 0.739 32.442 31.700 0.006 0.000 0.842 15 G N 1.150 109.948 108.800 -0.004 0.000 2.241 15 G HA2 -0.184 3.776 3.960 0.000 0.000 0.244 15 G HA3 -0.184 3.776 3.960 0.000 0.000 0.244 15 G C 0.525 175.416 174.900 -0.014 0.000 0.998 15 G CA 0.145 45.239 45.100 -0.010 0.000 0.621 15 G HN 0.840 nan 8.290 nan 0.000 0.519 16 A N -0.259 122.553 122.820 -0.012 0.000 2.250 16 A HA 0.888 5.208 4.320 0.000 0.000 0.283 16 A C 0.680 178.249 177.584 -0.025 0.000 1.206 16 A CA 0.929 52.955 52.037 -0.017 0.000 0.840 16 A CB 0.716 19.709 19.000 -0.013 0.000 1.220 16 A HN 1.118 nan 8.150 nan 0.000 0.505 17 S N -2.370 113.311 115.700 -0.032 0.000 2.634 17 S HA 0.705 5.175 4.470 0.000 0.000 0.296 17 S C -1.125 173.447 174.600 -0.047 0.000 1.104 17 S CA -0.474 57.698 58.200 -0.046 0.000 0.920 17 S CB 1.712 64.879 63.200 -0.054 0.000 1.111 17 S HN 1.272 nan 8.310 nan 0.000 0.493 18 V N 1.341 121.216 119.914 -0.066 0.000 2.969 18 V HA 0.595 4.715 4.120 0.000 0.000 0.304 18 V C -1.689 174.349 176.094 -0.093 0.000 1.192 18 V CA -0.674 61.587 62.300 -0.065 0.000 0.962 18 V CB 2.127 33.919 31.823 -0.052 0.000 1.045 18 V HN 0.830 nan 8.190 nan 0.000 0.428 19 K N 6.105 126.465 120.400 -0.067 0.000 2.394 19 K HA 0.661 4.981 4.320 0.000 0.000 0.260 19 K C -1.408 175.186 176.600 -0.010 0.000 0.967 19 K CA -0.604 55.644 56.287 -0.064 0.000 0.855 19 K CB 1.216 33.683 32.500 -0.055 0.000 1.101 19 K HN 0.693 nan 8.250 nan 0.000 0.433 20 L N 2.655 123.845 121.223 -0.056 0.000 2.343 20 L HA 0.453 4.793 4.340 0.000 0.000 0.275 20 L C 0.257 177.217 176.870 0.150 0.000 1.056 20 L CA -0.793 54.063 54.840 0.026 0.000 0.804 20 L CB 1.712 43.753 42.059 -0.030 0.000 1.203 20 L HN 0.697 nan 8.230 nan 0.000 0.440 21 S N 0.337 116.168 115.700 0.218 0.000 2.600 21 S HA 0.608 5.078 4.470 0.000 0.000 0.300 21 S C -0.852 173.869 174.600 0.201 0.000 1.087 21 S CA -0.757 57.531 58.200 0.147 0.000 0.965 21 S CB 2.015 65.248 63.200 0.056 0.000 1.089 21 S HN 0.726 nan 8.310 nan 0.000 0.496 22 c N 2.694 121.339 118.600 0.075 0.000 2.949 22 c HA 0.568 5.138 4.570 0.000 0.000 0.306 22 c C -0.486 173.565 174.090 -0.065 0.000 1.045 22 c CA -0.562 55.778 56.329 0.018 0.000 1.414 22 c CB -0.676 41.774 42.510 -0.101 0.000 1.854 22 c HN 1.075 nan 8.230 nan 0.000 0.487 23 K N 4.034 124.390 120.400 -0.074 0.000 2.316 23 K HA 0.647 4.967 4.320 0.000 0.000 0.289 23 K C 0.238 176.789 176.600 -0.082 0.000 1.070 23 K CA 0.082 56.296 56.287 -0.122 0.000 0.928 23 K CB 0.757 33.201 32.500 -0.094 0.000 1.039 23 K HN 0.809 nan 8.250 nan 0.000 0.480 24 A N 3.177 125.917 122.820 -0.133 0.000 2.304 24 A HA 0.609 4.929 4.320 0.000 0.000 0.301 24 A C -0.789 176.730 177.584 -0.108 0.000 1.132 24 A CA -0.423 51.604 52.037 -0.016 0.000 0.819 24 A CB 0.804 19.894 19.000 0.149 0.000 1.094 24 A HN 0.831 nan 8.150 nan 0.000 0.492 25 S N -0.427 115.274 115.700 0.002 0.000 2.552 25 S HA 0.658 5.128 4.470 0.000 0.000 0.272 25 S C 0.168 174.802 174.600 0.058 0.000 1.150 25 S CA 0.162 58.337 58.200 -0.041 0.000 0.849 25 S CB 1.008 64.181 63.200 -0.045 0.000 1.113 25 S HN 2.637 nan 8.310 nan 0.000 0.458 26 G N 0.355 109.171 108.800 0.026 0.000 2.141 26 G HA2 -0.018 3.942 3.960 0.000 0.000 0.231 26 G HA3 -0.018 3.942 3.960 0.000 0.000 0.231 26 G C -0.341 174.667 174.900 0.179 0.000 0.984 26 G CA 0.883 46.021 45.100 0.063 0.000 0.660 26 G HN 2.245 nan 8.290 nan 0.000 0.525 27 Y N -2.832 117.457 120.300 -0.019 0.000 2.750 27 Y HA 0.677 5.227 4.550 0.000 0.000 0.335 27 Y C -0.111 175.860 175.900 0.118 0.000 1.252 27 Y CA -0.859 57.261 58.100 0.034 0.000 1.064 27 Y CB 0.220 38.660 38.460 -0.034 0.000 1.321 27 Y HN 0.176 nan 8.280 nan 0.000 0.451 28 T N 3.794 118.477 114.554 0.214 0.000 2.848 28 T HA 0.074 4.424 4.350 0.000 0.000 0.283 28 T C 0.655 175.415 174.700 0.100 0.000 0.919 28 T CA 0.007 62.190 62.100 0.138 0.000 1.071 28 T CB -0.475 68.528 68.868 0.225 0.000 0.912 28 T HN 0.595 nan 8.240 nan 0.000 0.570 29 F N 4.100 123.848 119.950 -0.338 0.000 2.063 29 F HA -0.265 4.262 4.527 -0.000 0.000 0.298 29 F C 2.588 178.451 175.800 0.105 0.000 1.105 29 F CA 2.419 60.257 58.000 -0.271 0.000 1.215 29 F CB -0.851 38.030 39.000 -0.199 0.000 0.972 29 F HN 0.586 nan 8.300 nan 0.000 0.483 30 T N -3.363 111.230 114.554 0.065 0.000 3.113 30 T HA -0.030 4.320 4.350 0.000 0.000 0.263 30 T C 1.883 176.652 174.700 0.115 0.000 1.143 30 T CA 1.036 63.144 62.100 0.014 0.000 1.090 30 T CB -0.496 68.414 68.868 0.070 0.000 0.922 30 T HN 0.218 nan 8.240 nan 0.000 0.521 31 S N 0.041 115.876 115.700 0.225 0.000 2.528 31 S HA 0.270 4.740 4.470 0.000 0.000 0.219 31 S C -0.523 174.099 174.600 0.036 0.000 0.985 31 S CA -0.186 58.099 58.200 0.140 0.000 0.914 31 S CB -0.143 63.184 63.200 0.211 0.000 0.776 31 S HN 0.636 nan 8.310 nan 0.000 0.526 32 Y N -0.488 119.943 120.300 0.218 0.000 2.462 32 Y HA 0.426 4.976 4.550 0.000 0.000 0.346 32 Y C -0.184 175.872 175.900 0.260 0.000 0.976 32 Y CA -1.854 56.383 58.100 0.229 0.000 1.044 32 Y CB 0.546 39.179 38.460 0.288 0.000 1.230 32 Y HN 0.086 nan 8.280 nan 0.000 0.455 33 W N 2.488 123.974 121.300 0.310 0.000 2.049 33 W HA 0.357 5.017 4.660 -0.000 0.000 0.356 33 W C -0.173 176.401 176.519 0.092 0.000 1.323 33 W CA -1.021 56.351 57.345 0.046 0.000 1.336 33 W CB 0.368 29.775 29.460 -0.088 0.000 1.176 33 W HN 0.344 nan 8.180 nan 0.000 0.623 34 M N 1.472 121.205 119.600 0.221 0.000 2.151 34 M HA 0.271 4.751 4.480 0.000 0.000 0.290 34 M C -0.769 175.539 176.300 0.012 0.000 0.965 34 M CA -0.087 55.283 55.300 0.117 0.000 0.930 34 M CB 0.815 33.457 32.600 0.069 0.000 1.560 34 M HN 0.290 nan 8.290 nan 0.000 0.438 35 H N 2.319 121.399 119.070 0.017 0.000 2.488 35 H HA 0.406 4.962 4.556 0.000 0.000 0.347 35 H C -1.386 173.811 175.328 -0.218 0.000 1.174 35 H CA 0.081 56.172 56.048 0.072 0.000 1.307 35 H CB 1.112 31.098 29.762 0.374 0.000 1.517 35 H HN 0.696 nan 8.280 nan 0.000 0.554 36 W N 0.976 122.275 121.300 -0.003 0.000 2.739 36 W HA 0.446 5.106 4.660 -0.000 0.000 0.331 36 W C -0.998 175.492 176.519 -0.049 0.000 1.049 36 W CA -0.404 56.913 57.345 -0.047 0.000 1.234 36 W CB 1.530 30.925 29.460 -0.109 0.000 1.404 36 W HN 0.141 nan 8.180 nan 0.000 0.477 37 V N 2.990 123.068 119.914 0.273 0.000 2.789 37 V HA 0.469 4.589 4.120 0.000 0.000 0.311 37 V C -0.561 175.738 176.094 0.341 0.000 1.073 37 V CA -1.605 60.855 62.300 0.266 0.000 0.921 37 V CB 1.977 33.955 31.823 0.258 0.000 1.009 37 V HN 0.402 nan 8.190 nan 0.000 0.426 38 K N 3.349 123.874 120.400 0.209 0.000 2.274 38 K HA 0.558 4.878 4.320 0.000 0.000 0.262 38 K C -0.829 175.817 176.600 0.077 0.000 0.961 38 K CA -0.506 55.811 56.287 0.051 0.000 0.833 38 K CB 1.579 34.109 32.500 0.049 0.000 1.102 38 K HN 0.800 nan 8.250 nan 0.000 0.436 39 Q N 4.888 124.700 119.800 0.020 0.000 2.333 39 Q HA 0.326 4.666 4.340 0.000 0.000 0.268 39 Q C -1.306 174.695 176.000 0.001 0.000 1.007 39 Q CA -0.748 55.107 55.803 0.087 0.000 0.810 39 Q CB 1.332 30.220 28.738 0.251 0.000 1.264 39 Q HN 0.575 nan 8.270 nan 0.000 0.452 40 R N 3.984 124.500 120.500 0.025 0.000 2.686 40 R HA 0.475 4.815 4.340 0.000 0.000 0.286 40 R C -2.607 173.711 176.300 0.030 0.000 0.969 40 R CA -2.114 53.996 56.100 0.017 0.000 0.898 40 R CB 1.898 32.215 30.300 0.028 0.000 1.183 40 R HN 0.526 nan 8.270 nan 0.000 0.456 41 P HA -0.040 nan 4.420 nan 0.000 0.262 41 P C 0.638 177.953 177.300 0.025 0.000 1.182 41 P CA 0.980 64.094 63.100 0.024 0.000 0.761 41 P CB 0.508 32.221 31.700 0.020 0.000 0.795 42 G N 3.184 111.998 108.800 0.022 0.000 2.189 42 G HA2 -0.340 3.621 3.960 0.000 0.000 0.267 42 G HA3 -0.340 3.621 3.960 0.000 0.000 0.267 42 G C 0.736 175.654 174.900 0.030 0.000 0.975 42 G CA 0.067 45.181 45.100 0.022 0.000 0.644 42 G HN 0.580 nan 8.290 nan 0.000 0.537 43 R N -0.088 120.435 120.500 0.038 0.000 2.629 43 R HA 0.453 4.793 4.340 0.000 0.000 0.386 43 R C 1.887 178.223 176.300 0.059 0.000 1.071 43 R CA 0.450 56.581 56.100 0.053 0.000 1.104 43 R CB 0.301 30.640 30.300 0.064 0.000 1.370 43 R HN 0.968 nan 8.270 nan 0.000 0.574 44 G N 1.850 110.675 108.800 0.042 0.000 2.698 44 G HA2 -0.350 3.610 3.960 0.000 0.000 0.337 44 G HA3 -0.350 3.610 3.960 0.000 0.000 0.337 44 G C -0.095 174.839 174.900 0.057 0.000 1.286 44 G CA 0.346 45.468 45.100 0.035 0.000 1.000 44 G HN 0.202 nan 8.290 nan 0.000 0.547 45 L N 0.312 121.580 121.223 0.075 0.000 2.354 45 L HA 0.745 5.085 4.340 0.000 0.000 0.269 45 L C -0.169 176.800 176.870 0.166 0.000 1.005 45 L CA -0.580 54.333 54.840 0.122 0.000 0.819 45 L CB 2.267 44.394 42.059 0.114 0.000 1.311 45 L HN 0.738 nan 8.230 nan 0.000 0.423 46 E N 1.248 121.570 120.200 0.204 0.000 2.241 46 E HA 0.178 4.528 4.350 0.000 0.000 0.263 46 E C -1.698 175.061 176.600 0.265 0.000 0.882 46 E CA -0.717 55.834 56.400 0.251 0.000 0.769 46 E CB 1.601 31.467 29.700 0.275 0.000 1.185 46 E HN 0.451 nan 8.360 nan 0.000 0.415 47 W N 6.256 127.627 121.300 0.118 0.000 2.253 47 W HA 0.196 4.856 4.660 -0.000 0.000 0.322 47 W C 0.009 176.510 176.519 -0.030 0.000 1.342 47 W CA 0.074 57.478 57.345 0.099 0.000 1.218 47 W CB 0.483 30.035 29.460 0.154 0.000 1.205 47 W HN 0.680 nan 8.180 nan 0.000 0.551 48 I N 4.048 124.278 120.570 -0.568 0.000 2.729 48 I HA 0.356 4.526 4.170 0.000 0.000 0.256 48 I C 1.425 176.984 176.117 -0.929 0.000 1.115 48 I CA 0.950 61.770 61.300 -0.800 0.000 1.446 48 I CB -0.338 37.300 38.000 -0.604 0.000 1.176 48 I HN 0.565 nan 8.210 nan 0.000 0.446 49 G N 0.682 108.600 108.800 -1.471 0.000 2.324 49 G HA2 0.429 4.389 3.960 0.000 0.000 0.293 49 G HA3 0.429 4.389 3.960 0.000 0.000 0.293 49 G C -1.674 172.717 174.900 -0.849 0.000 1.297 49 G CA -0.916 43.184 45.100 -1.667 0.000 0.853 49 G HN 0.246 nan 8.290 nan 0.000 0.535 50 R N -1.279 118.864 120.500 -0.594 0.000 2.774 50 R HA 0.864 5.204 4.340 0.000 0.000 0.272 50 R C -1.224 174.794 176.300 -0.471 0.000 1.000 50 R CA -0.971 54.853 56.100 -0.459 0.000 0.906 50 R CB 2.111 31.941 30.300 -0.784 0.000 1.227 50 R HN 0.882 nan 8.270 nan 0.000 0.468 51 I N 0.952 121.334 120.570 -0.314 0.000 2.608 51 I HA 0.358 4.528 4.170 0.000 0.000 0.295 51 I C -1.225 174.759 176.117 -0.221 0.000 1.049 51 I CA -0.921 60.222 61.300 -0.261 0.000 1.063 51 I CB 2.260 40.207 38.000 -0.088 0.000 1.248 51 I HN 0.775 nan 8.210 nan 0.000 0.424 52 D N 8.718 128.978 120.400 -0.234 0.000 2.380 52 D HA 0.322 4.962 4.640 0.000 0.000 0.230 52 D C -1.963 174.321 176.300 -0.027 0.000 1.154 52 D CA -2.336 51.633 54.000 -0.052 0.000 0.859 52 D CB 1.777 42.524 40.800 -0.088 0.000 1.045 52 D HN 0.237 nan 8.370 nan 0.000 0.495 53 P HA -0.086 nan 4.420 nan 0.000 0.226 53 P C -0.070 177.208 177.300 -0.037 0.000 1.146 53 P CA 0.616 63.626 63.100 -0.150 0.000 0.773 53 P CB 0.111 31.442 31.700 -0.615 0.000 0.772 54 N N -0.028 118.680 118.700 0.012 0.000 2.719 54 N HA 0.334 5.074 4.740 0.000 0.000 0.243 54 N C 1.053 176.586 175.510 0.037 0.000 1.104 54 N CA 0.509 53.587 53.050 0.047 0.000 0.981 54 N CB -0.826 37.710 38.487 0.083 0.000 1.290 54 N HN 0.065 nan 8.380 nan 0.000 0.513 55 G N 1.498 110.318 108.800 0.034 0.000 2.238 55 G HA2 -0.180 3.780 3.960 0.000 0.000 0.217 55 G HA3 -0.180 3.780 3.960 0.000 0.000 0.217 55 G C 0.773 175.680 174.900 0.011 0.000 0.996 55 G CA -0.025 45.089 45.100 0.022 0.000 0.632 55 G HN 1.371 nan 8.290 nan 0.000 0.503 56 G N -0.162 108.639 108.800 0.003 0.000 2.160 56 G HA2 0.232 4.192 3.960 0.000 0.000 0.251 56 G HA3 0.232 4.192 3.960 0.000 0.000 0.251 56 G C 1.250 176.120 174.900 -0.050 0.000 1.008 56 G CA 0.967 46.063 45.100 -0.006 0.000 0.724 56 G HN 2.108 nan 8.290 nan 0.000 0.514 57 G N 0.230 108.981 108.800 -0.081 0.000 2.365 57 G HA2 0.604 4.564 3.960 0.000 0.000 0.249 57 G HA3 0.604 4.564 3.960 0.000 0.000 0.249 57 G C 0.483 175.253 174.900 -0.218 0.000 1.288 57 G CA 1.036 46.062 45.100 -0.124 0.000 0.887 57 G HN 1.394 nan 8.290 nan 0.000 0.524 58 T N -0.445 113.977 114.554 -0.219 0.000 2.912 58 T HA 0.733 5.083 4.350 0.000 0.000 0.288 58 T C -0.500 173.983 174.700 -0.362 0.000 1.030 58 T CA -1.017 60.855 62.100 -0.380 0.000 1.020 58 T CB 2.583 71.173 68.868 -0.464 0.000 1.056 58 T HN 0.414 nan 8.240 nan 0.000 0.480 59 K N 1.316 121.423 120.400 -0.487 0.000 2.541 59 K HA 0.510 4.830 4.320 0.000 0.000 0.250 59 K C -1.689 174.702 176.600 -0.348 0.000 0.950 59 K CA -0.607 55.532 56.287 -0.246 0.000 0.805 59 K CB 1.669 34.087 32.500 -0.137 0.000 1.166 59 K HN 0.636 nan 8.250 nan 0.000 0.430 60 Y N 0.470 120.724 120.300 -0.077 0.000 2.567 60 Y HA 0.296 4.846 4.550 -0.000 0.000 0.333 60 Y C 0.508 176.422 175.900 0.024 0.000 1.106 60 Y CA -1.043 56.944 58.100 -0.188 0.000 1.157 60 Y CB 1.106 39.503 38.460 -0.105 0.000 1.277 60 Y HN 0.483 nan 8.280 nan 0.000 0.490 61 N N 2.061 120.862 118.700 0.168 0.000 2.442 61 N HA -0.041 4.699 4.740 0.000 0.000 0.265 61 N C 0.856 176.557 175.510 0.318 0.000 1.138 61 N CA 0.090 53.384 53.050 0.405 0.000 0.956 61 N CB 0.717 39.497 38.487 0.489 0.000 1.067 61 N HN 0.885 nan 8.380 nan 0.000 0.474 62 E N 3.073 123.417 120.200 0.240 0.000 2.273 62 E HA -0.295 4.056 4.350 0.000 0.000 0.198 62 E C 1.114 177.756 176.600 0.070 0.000 1.002 62 E CA 1.191 57.669 56.400 0.130 0.000 0.828 62 E CB -0.030 29.728 29.700 0.097 0.000 0.747 62 E HN 0.641 nan 8.360 nan 0.000 0.491 63 K N 0.072 120.528 120.400 0.094 0.000 2.211 63 K HA -0.086 4.234 4.320 0.000 0.000 0.203 63 K C 0.793 177.226 176.600 -0.278 0.000 1.050 63 K CA 1.076 57.309 56.287 -0.091 0.000 0.945 63 K CB -0.022 32.413 32.500 -0.108 0.000 0.732 63 K HN 0.180 nan 8.250 nan 0.000 0.451 64 F N 0.428 120.380 119.950 0.002 0.000 2.678 64 F HA 0.242 4.769 4.527 -0.000 0.000 0.305 64 F C 1.590 177.281 175.800 -0.182 0.000 1.090 64 F CA -0.336 57.634 58.000 -0.050 0.000 1.272 64 F CB 0.395 39.392 39.000 -0.005 0.000 1.060 64 F HN -0.142 nan 8.300 nan 0.000 0.576 65 K N 0.229 120.583 120.400 -0.077 0.000 2.015 65 K HA -0.187 4.133 4.320 0.000 0.000 0.216 65 K C 1.710 178.128 176.600 -0.302 0.000 1.052 65 K CA 2.003 58.123 56.287 -0.278 0.000 0.937 65 K CB -0.345 32.067 32.500 -0.147 0.000 0.719 65 K HN 0.102 nan 8.250 nan 0.000 0.446 66 S N 0.120 115.712 115.700 -0.180 0.000 2.593 66 S HA -0.009 4.461 4.470 0.000 0.000 0.217 66 S C 1.325 175.849 174.600 -0.127 0.000 0.966 66 S CA 0.474 58.583 58.200 -0.151 0.000 0.914 66 S CB 0.316 63.449 63.200 -0.112 0.000 0.776 66 S HN 0.208 nan 8.310 nan 0.000 0.523 67 K N 2.041 122.377 120.400 -0.107 0.000 2.240 67 K HA 0.410 4.730 4.320 0.000 0.000 0.202 67 K C 0.404 176.975 176.600 -0.048 0.000 1.053 67 K CA 0.591 56.852 56.287 -0.044 0.000 0.973 67 K CB 0.006 32.526 32.500 0.033 0.000 0.924 67 K HN 0.142 nan 8.250 nan 0.000 0.477 68 A N 0.125 122.912 122.820 -0.055 0.000 2.325 68 A HA 0.645 4.965 4.320 0.000 0.000 0.333 68 A C -1.034 176.469 177.584 -0.134 0.000 1.155 68 A CA -0.531 51.454 52.037 -0.088 0.000 0.814 68 A CB 1.312 20.296 19.000 -0.026 0.000 1.206 68 A HN 0.197 nan 8.150 nan 0.000 0.482 69 T N 2.943 117.443 114.554 -0.091 0.000 2.847 69 T HA 0.486 4.836 4.350 0.000 0.000 0.291 69 T C -0.540 174.144 174.700 -0.028 0.000 0.998 69 T CA -0.144 61.945 62.100 -0.018 0.000 0.967 69 T CB 0.335 69.163 68.868 -0.067 0.000 0.954 69 T HN 0.466 nan 8.240 nan 0.000 0.441 70 L N 4.108 125.373 121.223 0.070 0.000 2.289 70 L HA 0.740 5.080 4.340 0.000 0.000 0.285 70 L C 0.777 177.662 176.870 0.024 0.000 1.049 70 L CA -0.677 54.127 54.840 -0.059 0.000 0.804 70 L CB 1.270 43.245 42.059 -0.140 0.000 1.195 70 L HN 0.735 nan 8.230 nan 0.000 0.428 71 T N -0.161 114.446 114.554 0.089 0.000 2.812 71 T HA 0.789 5.139 4.350 0.000 0.000 0.294 71 T C -0.546 174.326 174.700 0.285 0.000 1.159 71 T CA -0.758 61.432 62.100 0.151 0.000 1.008 71 T CB 2.101 71.042 68.868 0.122 0.000 1.289 71 T HN 0.485 nan 8.240 nan 0.000 0.514 72 V N -1.929 118.160 119.914 0.292 0.000 3.114 72 V HA 0.881 5.001 4.120 0.000 0.000 0.308 72 V C -1.920 174.391 176.094 0.362 0.000 1.168 72 V CA -1.005 61.528 62.300 0.388 0.000 1.015 72 V CB 1.968 34.019 31.823 0.382 0.000 1.050 72 V HN 1.134 nan 8.190 nan 0.000 0.433 73 D N 0.904 121.528 120.400 0.372 0.000 2.420 73 D HA 0.430 5.070 4.640 0.000 0.000 0.255 73 D C 0.768 177.181 176.300 0.189 0.000 1.185 73 D CA -0.447 53.709 54.000 0.259 0.000 0.904 73 D CB 1.831 42.801 40.800 0.284 0.000 1.102 73 D HN 0.626 nan 8.370 nan 0.000 0.534 74 K N 2.559 123.098 120.400 0.232 0.000 2.059 74 K HA -0.136 4.184 4.320 0.000 0.000 0.212 74 K C -0.854 175.789 176.600 0.072 0.000 1.050 74 K CA 1.621 58.052 56.287 0.241 0.000 0.927 74 K CB -0.591 32.033 32.500 0.207 0.000 0.714 74 K HN 0.402 nan 8.250 nan 0.000 0.447 75 P HA -0.157 nan 4.420 nan 0.000 0.216 75 P C 1.099 178.367 177.300 -0.052 0.000 1.150 75 P CA 1.603 64.706 63.100 0.004 0.000 0.837 75 P CB 0.059 31.772 31.700 0.021 0.000 0.786 76 S N -3.035 112.622 115.700 -0.072 0.000 2.556 76 S HA 0.144 4.614 4.470 0.000 0.000 0.216 76 S C 0.751 175.174 174.600 -0.296 0.000 0.970 76 S CA 0.029 58.157 58.200 -0.120 0.000 0.912 76 S CB -0.911 62.266 63.200 -0.039 0.000 0.790 76 S HN -0.056 nan 8.310 nan 0.000 0.504 77 S N 1.141 116.543 115.700 -0.497 0.000 3.549 77 S HA -0.125 4.345 4.470 0.000 0.000 0.366 77 S C -0.068 173.812 174.600 -1.200 0.000 1.012 77 S CA 1.021 58.489 58.200 -1.220 0.000 1.141 77 S CB -1.987 60.736 63.200 -0.796 0.000 0.910 77 S HN 0.806 nan 8.310 nan 0.000 0.471 78 T N 1.490 115.612 114.554 -0.721 0.000 2.824 78 T HA 0.710 5.060 4.350 0.000 0.000 0.282 78 T C -0.000 174.572 174.700 -0.212 0.000 0.993 78 T CA 0.052 61.886 62.100 -0.443 0.000 0.967 78 T CB 1.864 70.476 68.868 -0.427 0.000 0.960 78 T HN 0.496 nan 8.240 nan 0.000 0.441 79 A N 2.959 125.741 122.820 -0.064 0.000 2.324 79 A HA 0.829 5.149 4.320 0.000 0.000 0.330 79 A C -1.457 176.158 177.584 0.051 0.000 1.165 79 A CA -0.608 51.553 52.037 0.206 0.000 0.813 79 A CB 0.548 19.814 19.000 0.443 0.000 1.197 79 A HN 0.810 nan 8.150 nan 0.000 0.484 80 Y N 0.305 120.785 120.300 0.301 0.000 2.524 80 Y HA 0.693 5.243 4.550 0.000 0.000 0.344 80 Y C 0.060 175.768 175.900 -0.320 0.000 1.012 80 Y CA -0.740 57.398 58.100 0.062 0.000 1.068 80 Y CB 2.368 40.828 38.460 -0.000 0.000 1.249 80 Y HN 0.698 nan 8.280 nan 0.000 0.468 81 M N 2.930 122.221 119.600 -0.515 0.000 2.165 81 M HA 0.341 4.821 4.480 0.000 0.000 0.283 81 M C -1.838 174.191 176.300 -0.452 0.000 0.978 81 M CA -0.424 54.398 55.300 -0.798 0.000 0.948 81 M CB 1.687 33.272 32.600 -1.693 0.000 1.599 81 M HN 0.757 nan 8.290 nan 0.000 0.450 82 Q N 4.781 124.404 119.800 -0.294 0.000 2.256 82 Q HA 0.605 4.945 4.340 0.000 0.000 0.257 82 Q C -1.910 173.962 176.000 -0.213 0.000 0.936 82 Q CA -0.558 55.117 55.803 -0.212 0.000 0.903 82 Q CB 1.542 30.194 28.738 -0.144 0.000 1.263 82 Q HN 0.817 nan 8.270 nan 0.000 0.440 83 L N 2.845 123.951 121.223 -0.194 0.000 2.333 83 L HA 0.465 4.805 4.340 0.000 0.000 0.280 83 L C -0.181 176.631 176.870 -0.097 0.000 1.004 83 L CA -0.593 54.155 54.840 -0.154 0.000 0.820 83 L CB 1.867 43.806 42.059 -0.200 0.000 1.247 83 L HN 0.678 nan 8.230 nan 0.000 0.416 84 S N 0.119 115.775 115.700 -0.073 0.000 2.704 84 S HA 0.541 5.012 4.470 0.000 0.000 0.305 84 S C 0.226 174.801 174.600 -0.042 0.000 1.107 84 S CA -0.641 57.524 58.200 -0.059 0.000 0.993 84 S CB 1.752 64.912 63.200 -0.066 0.000 1.110 84 S HN 0.583 nan 8.310 nan 0.000 0.534 85 S N 0.131 115.809 115.700 -0.036 0.000 3.550 85 S HA -0.126 4.344 4.470 0.000 0.000 0.372 85 S C 0.196 174.785 174.600 -0.017 0.000 0.966 85 S CA 0.255 58.438 58.200 -0.028 0.000 1.229 85 S CB -2.048 61.131 63.200 -0.035 0.000 0.917 85 S HN 0.645 nan 8.310 nan 0.000 0.496 86 L N 1.458 122.675 121.223 -0.010 0.000 2.525 86 L HA 0.273 4.613 4.340 0.000 0.000 0.278 86 L C 1.205 178.083 176.870 0.012 0.000 1.218 86 L CA 0.600 55.445 54.840 0.007 0.000 0.878 86 L CB 0.206 42.272 42.059 0.011 0.000 1.127 86 L HN 0.575 nan 8.230 nan 0.000 0.492 87 T N -2.446 112.123 114.554 0.025 0.000 2.864 87 T HA 0.254 4.605 4.350 0.000 0.000 0.289 87 T C 0.911 175.634 174.700 0.039 0.000 1.082 87 T CA -0.158 61.956 62.100 0.023 0.000 1.009 87 T CB 1.541 70.416 68.868 0.013 0.000 1.234 87 T HN 0.552 nan 8.240 nan 0.000 0.526 88 S N -0.207 115.513 115.700 0.033 0.000 2.440 88 S HA -0.118 4.352 4.470 0.000 0.000 0.238 88 S C 1.423 176.054 174.600 0.051 0.000 1.010 88 S CA 0.807 59.031 58.200 0.039 0.000 0.972 88 S CB -0.664 62.553 63.200 0.029 0.000 0.774 88 S HN 0.695 nan 8.310 nan 0.000 0.501 89 E N 1.588 121.817 120.200 0.049 0.000 2.268 89 E HA -0.068 4.282 4.350 0.000 0.000 0.195 89 E C 0.950 177.615 176.600 0.107 0.000 0.995 89 E CA 0.774 57.210 56.400 0.061 0.000 0.836 89 E CB -0.305 29.417 29.700 0.037 0.000 0.763 89 E HN 0.662 nan 8.360 nan 0.000 0.491 90 D N 0.259 120.735 120.400 0.126 0.000 2.347 90 D HA -0.000 4.640 4.640 0.000 0.000 0.213 90 D C 0.093 176.536 176.300 0.238 0.000 0.985 90 D CA 0.195 54.326 54.000 0.219 0.000 0.879 90 D CB 0.148 41.056 40.800 0.180 0.000 0.919 90 D HN -0.129 nan 8.370 nan 0.000 0.526 91 S N 0.784 116.567 115.700 0.138 0.000 2.481 91 S HA 0.436 4.906 4.470 0.000 0.000 0.282 91 S C 0.324 174.952 174.600 0.048 0.000 1.243 91 S CA -0.246 58.017 58.200 0.105 0.000 1.078 91 S CB 0.825 64.064 63.200 0.066 0.000 0.916 91 S HN 0.351 nan 8.310 nan 0.000 0.495 92 A N 3.374 126.190 122.820 -0.007 0.000 2.438 92 A HA 0.645 4.965 4.320 0.000 0.000 0.301 92 A C -1.400 176.030 177.584 -0.257 0.000 1.101 92 A CA -0.721 51.206 52.037 -0.184 0.000 0.621 92 A CB 0.609 19.386 19.000 -0.372 0.000 1.350 92 A HN 0.500 nan 8.150 nan 0.000 0.496 93 V N 0.705 120.442 119.914 -0.294 0.000 2.427 93 V HA 0.545 4.665 4.120 0.000 0.000 0.286 93 V C -1.236 174.591 176.094 -0.445 0.000 1.034 93 V CA -0.143 61.996 62.300 -0.268 0.000 0.893 93 V CB 0.868 32.588 31.823 -0.172 0.000 0.982 93 V HN 0.658 nan 8.190 nan 0.000 0.452 94 Y N 3.803 124.011 120.300 -0.154 0.000 2.377 94 Y HA 0.674 5.225 4.550 0.001 0.000 0.339 94 Y C -0.434 175.372 175.900 -0.157 0.000 1.011 94 Y CA -0.638 57.457 58.100 -0.008 0.000 1.093 94 Y CB 1.641 40.184 38.460 0.138 0.000 1.201 94 Y HN 0.529 nan 8.280 nan 0.000 0.455 95 Y N 1.053 121.548 120.300 0.325 0.000 2.524 95 Y HA 0.604 5.154 4.550 -0.000 0.000 0.344 95 Y C -0.076 175.716 175.900 -0.180 0.000 1.012 95 Y CA -1.362 56.818 58.100 0.134 0.000 1.068 95 Y CB 1.558 40.155 38.460 0.228 0.000 1.249 95 Y HN 0.719 nan 8.280 nan 0.000 0.468 96 c N 0.547 118.952 118.600 -0.326 0.000 2.435 96 c HA 1.012 5.582 4.570 0.000 0.000 0.333 96 c C -0.286 173.487 174.090 -0.527 0.000 1.202 96 c CA -0.814 55.018 56.329 -0.829 0.000 1.830 96 c CB 0.284 41.990 42.510 -1.339 0.000 2.326 96 c HN 1.012 nan 8.230 nan 0.000 0.507 97 A N 3.428 125.913 122.820 -0.559 0.000 2.437 97 A HA 0.780 5.101 4.320 0.000 0.000 0.293 97 A C -0.300 177.247 177.584 -0.061 0.000 1.038 97 A CA -0.708 50.977 52.037 -0.587 0.000 0.708 97 A CB 0.868 18.856 19.000 -1.686 0.000 1.251 97 A HN 1.178 nan 8.150 nan 0.000 0.409 98 R N 1.993 122.534 120.500 0.069 0.000 2.560 98 R HA 0.775 5.115 4.340 0.000 0.000 0.270 98 R C -0.306 176.209 176.300 0.360 0.000 1.074 98 R CA -0.405 55.827 56.100 0.220 0.000 1.140 98 R CB 0.889 31.218 30.300 0.048 0.000 1.073 98 R HN 0.749 nan 8.270 nan 0.000 0.527 99 M N 3.205 123.063 119.600 0.431 0.000 2.324 99 M HA 0.273 4.753 4.480 0.000 0.000 0.288 99 M C -1.822 174.607 176.300 0.214 0.000 1.097 99 M CA -0.717 54.750 55.300 0.278 0.000 0.928 99 M CB 2.005 34.715 32.600 0.183 0.000 1.648 99 M HN 0.806 nan 8.290 nan 0.000 0.460 100 W N 6.640 127.738 121.300 -0.336 0.000 2.272 100 W HA 0.243 4.903 4.660 -0.000 0.000 0.318 100 W C -1.312 174.802 176.519 -0.676 0.000 1.255 100 W CA -0.061 56.822 57.345 -0.770 0.000 1.200 100 W CB 0.733 29.441 29.460 -1.252 0.000 1.170 100 W HN 0.906 nan 8.180 nan 0.000 0.549 101 Y N 3.293 122.745 120.300 -1.413 0.000 2.610 101 Y HA 0.286 4.836 4.550 -0.000 0.000 0.254 101 Y C -0.784 174.359 175.900 -1.262 0.000 1.110 101 Y CA -0.804 56.531 58.100 -1.276 0.000 1.238 101 Y CB -0.971 36.492 38.460 -1.661 0.000 1.322 101 Y HN 0.273 nan 8.280 nan 0.000 0.547 102 Y N 2.852 121.921 120.300 -2.052 0.000 2.627 102 Y HA 0.510 5.060 4.550 -0.000 0.000 0.347 102 Y C 1.304 176.860 175.900 -0.573 0.000 1.099 102 Y CA 0.836 58.172 58.100 -1.274 0.000 1.408 102 Y CB 0.476 38.071 38.460 -1.442 0.000 1.247 102 Y HN 0.559 nan 8.280 nan 0.000 0.506 103 G N 1.838 110.402 108.800 -0.393 0.000 2.279 103 G HA2 -0.261 3.700 3.960 0.000 0.000 0.223 103 G HA3 -0.261 3.700 3.960 0.000 0.000 0.223 103 G C 0.299 175.077 174.900 -0.203 0.000 1.015 103 G CA 0.185 45.182 45.100 -0.173 0.000 0.621 103 G HN 0.785 nan 8.290 nan 0.000 0.506 104 T N -1.299 113.068 114.554 -0.313 0.000 2.718 104 T HA 0.620 4.970 4.350 0.000 0.000 0.306 104 T C -1.988 172.438 174.700 -0.456 0.000 1.485 104 T CA -0.363 61.576 62.100 -0.269 0.000 0.997 104 T CB 1.162 70.075 68.868 0.074 0.000 1.504 104 T HN 0.600 nan 8.240 nan 0.000 0.497 105 Y N 1.208 121.547 120.300 0.065 0.000 2.524 105 Y HA 0.766 5.316 4.550 0.000 0.000 0.344 105 Y C -0.737 175.233 175.900 0.116 0.000 1.012 105 Y CA -0.707 57.378 58.100 -0.026 0.000 1.068 105 Y CB 2.003 40.446 38.460 -0.029 0.000 1.249 105 Y HN 0.779 nan 8.280 nan 0.000 0.468 106 Y N -0.886 119.539 120.300 0.208 0.000 2.452 106 Y HA 0.526 5.076 4.550 0.000 0.000 0.323 106 Y C -2.197 173.784 175.900 0.136 0.000 1.244 106 Y CA -2.290 55.899 58.100 0.148 0.000 1.158 106 Y CB -0.202 38.356 38.460 0.163 0.000 1.332 106 Y HN 0.413 nan 8.280 nan 0.000 0.456 107 F N 3.262 123.455 119.950 0.404 0.000 2.380 107 F HA 0.446 4.974 4.527 0.001 0.000 0.325 107 F C 0.928 176.983 175.800 0.424 0.000 1.136 107 F CA 0.919 59.134 58.000 0.358 0.000 1.171 107 F CB 1.072 40.301 39.000 0.380 0.000 1.230 107 F HN 0.814 nan 8.300 nan 0.000 0.554 108 D N -0.901 119.839 120.400 0.567 0.000 2.757 108 D HA 0.023 4.663 4.640 0.000 0.000 0.142 108 D C -0.796 175.568 176.300 0.107 0.000 1.491 108 D CA 0.081 54.234 54.000 0.256 0.000 1.531 108 D CB -0.416 40.483 40.800 0.165 0.000 1.709 108 D HN 0.280 nan 8.370 nan 0.000 0.246 109 Y N -0.057 120.387 120.300 0.240 0.000 2.316 109 Y HA 0.469 5.019 4.550 0.000 0.000 0.331 109 Y C -0.296 175.770 175.900 0.277 0.000 1.083 109 Y CA -0.454 57.765 58.100 0.198 0.000 1.206 109 Y CB 0.900 39.373 38.460 0.022 0.000 1.195 109 Y HN 0.039 nan 8.280 nan 0.000 0.497 110 W N 1.071 122.444 121.300 0.121 0.000 2.781 110 W HA 0.638 5.299 4.660 0.001 0.000 0.345 110 W C 0.364 176.951 176.519 0.112 0.000 1.085 110 W CA -1.312 56.074 57.345 0.067 0.000 1.198 110 W CB 1.353 30.781 29.460 -0.054 0.000 1.423 110 W HN 0.673 nan 8.180 nan 0.000 0.532 111 G N 1.215 110.192 108.800 0.294 0.000 2.651 111 G HA2 0.170 4.131 3.960 0.000 0.000 0.260 111 G HA3 0.170 4.131 3.960 0.000 0.000 0.260 111 G C 0.644 175.760 174.900 0.360 0.000 1.216 111 G CA -0.314 44.928 45.100 0.236 0.000 0.913 111 G HN 0.535 nan 8.290 nan 0.000 0.535 112 Q N -0.211 119.736 119.800 0.246 0.000 2.432 112 Q HA 0.240 4.580 4.340 0.000 0.000 0.205 112 Q C 0.835 176.972 176.000 0.229 0.000 0.945 112 Q CA 0.990 56.938 55.803 0.242 0.000 0.924 112 Q CB -0.204 28.618 28.738 0.140 0.000 1.016 112 Q HN 1.797 nan 8.270 nan 0.000 0.503 113 G N 0.415 109.260 108.800 0.075 0.000 2.719 113 G HA2 -0.140 3.820 3.960 0.000 0.000 0.686 113 G HA3 -0.140 3.820 3.960 0.000 0.000 0.686 113 G C -0.879 173.920 174.900 -0.168 0.000 1.201 113 G CA -0.238 44.605 45.100 -0.429 0.000 0.768 113 G HN 0.219 nan 8.290 nan 0.000 0.629 114 T N 1.870 116.345 114.554 -0.131 0.000 2.812 114 T HA 0.659 5.009 4.350 0.000 0.000 0.282 114 T C 0.296 175.015 174.700 0.031 0.000 0.990 114 T CA -0.201 61.907 62.100 0.013 0.000 0.960 114 T CB 1.697 70.631 68.868 0.110 0.000 0.948 114 T HN 0.767 nan 8.240 nan 0.000 0.438 115 T N 3.786 118.358 114.554 0.030 0.000 2.780 115 T HA 0.488 4.838 4.350 0.000 0.000 0.294 115 T C -0.428 174.328 174.700 0.093 0.000 0.949 115 T CA -0.432 61.692 62.100 0.040 0.000 1.074 115 T CB 0.375 69.257 68.868 0.023 0.000 0.910 115 T HN 0.346 nan 8.240 nan 0.000 0.501 116 L N 3.931 125.237 121.223 0.137 0.000 2.333 116 L HA 0.623 4.963 4.340 0.000 0.000 0.280 116 L C -0.478 176.460 176.870 0.113 0.000 1.004 116 L CA -0.022 54.911 54.840 0.156 0.000 0.820 116 L CB 1.912 44.137 42.059 0.277 0.000 1.247 116 L HN 0.543 nan 8.230 nan 0.000 0.416 117 T N 4.609 119.210 114.554 0.079 0.000 2.815 117 T HA 0.456 4.806 4.350 0.000 0.000 0.289 117 T C -0.680 174.052 174.700 0.054 0.000 1.000 117 T CA -0.363 61.773 62.100 0.061 0.000 0.958 117 T CB 1.330 70.224 68.868 0.043 0.000 0.944 117 T HN 0.336 nan 8.240 nan 0.000 0.442 118 V N 3.670 123.618 119.914 0.056 0.000 2.353 118 V HA 0.527 4.647 4.120 0.000 0.000 0.264 118 V C 0.352 176.465 176.094 0.032 0.000 1.049 118 V CA -0.261 62.065 62.300 0.044 0.000 0.896 118 V CB 0.856 32.708 31.823 0.048 0.000 1.025 118 V HN 0.881 nan 8.190 nan 0.000 0.475 119 S N 3.819 119.534 115.700 0.025 0.000 2.557 119 S HA 0.535 5.005 4.470 0.000 0.000 0.291 119 S C -0.162 174.447 174.600 0.015 0.000 1.116 119 S CA -0.478 57.734 58.200 0.020 0.000 0.992 119 S CB 1.713 64.925 63.200 0.020 0.000 1.028 119 S HN 0.650 nan 8.310 nan 0.000 0.484 120 S N 3.070 118.778 115.700 0.013 0.000 2.548 120 S HA 0.472 4.942 4.470 0.000 0.000 0.277 120 S C 0.285 174.890 174.600 0.008 0.000 1.315 120 S CA -0.411 57.794 58.200 0.009 0.000 1.050 120 S CB 0.916 64.121 63.200 0.008 0.000 0.918 120 S HN 0.947 nan 8.310 nan 0.000 0.497 121 A N 3.204 126.028 122.820 0.006 0.000 2.475 121 A HA 0.563 4.883 4.320 0.000 0.000 0.293 121 A C 0.925 178.512 177.584 0.005 0.000 1.252 121 A CA -0.427 51.614 52.037 0.006 0.000 0.920 121 A CB -0.787 18.215 19.000 0.004 0.000 1.125 121 A HN 1.067 nan 8.150 nan 0.000 0.528 122 A N 0.000 122.823 122.820 0.006 0.000 2.254 122 A HA 0.000 4.320 4.320 0.000 0.000 0.244 122 A CA 0.000 52.040 52.037 0.005 0.000 0.836 122 A CB 0.000 19.003 19.000 0.006 0.000 0.831 122 A HN 0.000 nan 8.150 nan 0.000 0.486