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 3ca9_1_B DATA FIRST_RESID 0 DATA SEQUENCE FMSSLLVKKL VESATTPMRG SEGAAGYDIS SVEDVVVPAM GRIAVSTGIS DATA SEQUENCE IRVPDGTYGR IAPRSGLAYK YGIDVLAGVI DEDYTGEVKV ILYNTTERDY DATA SEQUENCE IIKKGDRIAQ LILEQIVTPG VAVVLD 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 0 F HA 0.000 nan 4.527 nan 0.000 0.279 0 F C 0.000 175.803 175.800 0.005 0.000 0.967 0 F CA 0.000 58.004 58.000 0.006 0.000 1.383 0 F CB 0.000 39.004 39.000 0.006 0.000 1.145 1 M N 0.267 119.492 119.600 -0.625 0.000 3.171 1 M HA -0.100 4.381 4.480 0.002 0.000 0.252 1 M C 0.322 176.406 176.300 -0.360 0.000 0.469 1 M CA 1.245 56.185 55.300 -0.600 0.000 0.965 1 M CB -1.913 30.544 32.600 -0.238 0.000 3.412 1 M HN 0.618 nan 8.290 nan 0.000 0.321 2 S N 0.664 116.320 115.700 -0.074 0.000 2.307 2 S HA 0.818 5.289 4.470 0.002 0.000 0.252 2 S C 0.590 175.294 174.600 0.174 0.000 1.204 2 S CA 0.684 58.904 58.200 0.033 0.000 1.018 2 S CB 1.679 64.916 63.200 0.061 0.000 1.077 2 S HN 0.715 nan 8.310 nan 0.000 0.454 3 S N -1.462 114.326 115.700 0.147 0.000 4.122 3 S HA -0.037 4.434 4.470 0.002 0.000 0.650 3 S C -1.435 173.200 174.600 0.058 0.000 1.049 3 S CA -0.113 58.174 58.200 0.145 0.000 1.216 3 S CB -1.030 62.340 63.200 0.284 0.000 0.338 3 S HN 1.429 nan 8.310 nan 0.000 1.492 4 L N 2.373 123.604 121.223 0.014 0.000 2.321 4 L HA 0.611 4.952 4.340 0.002 0.000 0.272 4 L C -0.419 176.447 176.870 -0.008 0.000 1.050 4 L CA -0.088 54.722 54.840 -0.050 0.000 0.893 4 L CB 0.509 42.457 42.059 -0.186 0.000 1.272 4 L HN 0.628 nan 8.230 nan 0.000 0.435 5 L N 5.369 126.602 121.223 0.015 0.000 2.418 5 L HA 0.307 4.647 4.340 0.002 0.000 0.274 5 L C -0.724 176.149 176.870 0.005 0.000 1.135 5 L CA -0.239 54.617 54.840 0.026 0.000 0.870 5 L CB 0.858 42.935 42.059 0.030 0.000 1.154 5 L HN 0.366 nan 8.230 nan 0.000 0.462 6 V N 6.088 126.007 119.914 0.009 0.000 2.275 6 V HA 0.171 4.292 4.120 0.002 0.000 0.272 6 V C 0.231 176.329 176.094 0.008 0.000 1.028 6 V CA -0.673 61.630 62.300 0.006 0.000 0.810 6 V CB 1.150 32.980 31.823 0.010 0.000 1.043 6 V HN 0.618 nan 8.190 nan 0.000 0.453 7 K N 4.663 125.063 120.400 0.000 0.000 2.171 7 K HA 0.222 4.543 4.320 0.002 0.000 0.274 7 K C 0.351 176.950 176.600 -0.002 0.000 1.110 7 K CA -0.405 55.880 56.287 -0.003 0.000 0.952 7 K CB 0.145 32.635 32.500 -0.016 0.000 1.309 7 K HN 0.538 nan 8.250 nan 0.000 0.414 8 K N 4.174 124.577 120.400 0.005 0.000 2.472 8 K HA -0.029 4.292 4.320 0.002 0.000 0.280 8 K C 0.612 177.214 176.600 0.003 0.000 1.028 8 K CA 0.087 56.379 56.287 0.008 0.000 1.045 8 K CB 0.476 32.983 32.500 0.011 0.000 0.902 8 K HN 0.645 nan 8.250 nan 0.000 0.478 9 L N 4.184 125.409 121.223 0.003 0.000 2.477 9 L HA 0.087 4.428 4.340 0.002 0.000 0.220 9 L C -0.007 176.864 176.870 0.002 0.000 1.106 9 L CA -0.225 54.614 54.840 -0.001 0.000 0.851 9 L CB 0.440 42.496 42.059 -0.004 0.000 0.994 9 L HN 0.440 nan 8.230 nan 0.000 0.462 10 V N -4.355 115.563 119.914 0.006 0.000 2.817 10 V HA 0.282 4.403 4.120 0.002 0.000 0.303 10 V C 0.539 176.638 176.094 0.008 0.000 1.151 10 V CA -0.989 61.315 62.300 0.007 0.000 0.929 10 V CB 1.701 33.528 31.823 0.008 0.000 1.030 10 V HN 0.160 nan 8.190 nan 0.000 0.427 11 E N 3.500 123.704 120.200 0.007 0.000 2.136 11 E HA -0.305 4.046 4.350 0.002 0.000 0.208 11 E C 1.848 178.454 176.600 0.009 0.000 1.035 11 E CA 2.448 58.852 56.400 0.007 0.000 0.838 11 E CB -1.290 28.414 29.700 0.006 0.000 0.748 11 E HN 1.230 nan 8.360 nan 0.000 0.459 12 S N 0.821 116.527 115.700 0.009 0.000 2.399 12 S HA 0.057 4.528 4.470 0.002 0.000 0.231 12 S C 1.309 175.918 174.600 0.014 0.000 1.022 12 S CA 0.312 58.518 58.200 0.011 0.000 0.983 12 S CB -0.679 62.527 63.200 0.009 0.000 0.803 12 S HN 0.568 nan 8.310 nan 0.000 0.480 13 A N 2.258 125.088 122.820 0.016 0.000 2.567 13 A HA 0.415 4.736 4.320 0.002 0.000 0.240 13 A C 0.609 178.207 177.584 0.023 0.000 1.053 13 A CA 0.067 52.117 52.037 0.021 0.000 0.755 13 A CB -0.264 18.748 19.000 0.021 0.000 0.978 13 A HN 0.404 nan 8.150 nan 0.000 0.507 14 T N 1.570 116.141 114.554 0.028 0.000 2.899 14 T HA 0.456 4.807 4.350 0.002 0.000 0.284 14 T C 0.654 175.376 174.700 0.037 0.000 1.004 14 T CA 0.266 62.385 62.100 0.031 0.000 1.043 14 T CB 1.156 70.044 68.868 0.033 0.000 1.013 14 T HN 0.829 nan 8.240 nan 0.000 0.518 15 T N 2.724 117.301 114.554 0.039 0.000 2.733 15 T HA 0.342 4.693 4.350 0.002 0.000 0.294 15 T C -2.545 172.197 174.700 0.070 0.000 0.956 15 T CA -2.038 60.090 62.100 0.048 0.000 0.987 15 T CB -0.032 68.860 68.868 0.041 0.000 0.920 15 T HN 0.174 nan 8.240 nan 0.000 0.470 16 P HA 0.060 nan 4.420 nan 0.000 0.247 16 P C -0.642 176.790 177.300 0.221 0.000 1.141 16 P CA 0.484 63.675 63.100 0.152 0.000 0.858 16 P CB -0.051 31.730 31.700 0.136 0.000 0.804 17 M N 3.655 123.338 119.600 0.138 0.000 2.598 17 M HA 0.436 4.917 4.480 0.002 0.000 0.317 17 M C -0.183 176.090 176.300 -0.046 0.000 1.179 17 M CA -0.847 54.492 55.300 0.065 0.000 0.936 17 M CB 1.970 34.588 32.600 0.030 0.000 1.713 17 M HN 0.134 nan 8.290 nan 0.000 0.460 18 R N 2.407 122.790 120.500 -0.194 0.000 2.275 18 R HA 0.485 4.826 4.340 0.002 0.000 0.326 18 R C 0.533 176.740 176.300 -0.155 0.000 0.973 18 R CA -0.475 55.465 56.100 -0.267 0.000 0.854 18 R CB 0.495 30.454 30.300 -0.568 0.000 1.156 18 R HN 0.859 nan 8.270 nan 0.000 0.487 19 G N 3.092 111.836 108.800 -0.094 0.000 3.847 19 G HA2 -0.418 3.543 3.960 0.002 0.000 0.224 19 G HA3 -0.418 3.543 3.960 0.002 0.000 0.224 19 G C 0.376 175.237 174.900 -0.065 0.000 0.934 19 G CA 1.082 46.145 45.100 -0.061 0.000 0.728 19 G HN 0.811 nan 8.290 nan 0.000 1.367 20 S N -0.446 115.218 115.700 -0.059 0.000 2.580 20 S HA 0.180 4.651 4.470 0.002 0.000 0.266 20 S C 1.089 175.648 174.600 -0.068 0.000 1.354 20 S CA 0.751 58.920 58.200 -0.053 0.000 1.008 20 S CB 1.473 64.647 63.200 -0.044 0.000 0.898 20 S HN 0.577 nan 8.310 nan 0.000 0.555 21 E N 1.496 121.664 120.200 -0.054 0.000 2.106 21 E HA 0.059 4.410 4.350 0.002 0.000 0.192 21 E C 1.634 178.199 176.600 -0.059 0.000 0.984 21 E CA 1.233 57.599 56.400 -0.056 0.000 0.806 21 E CB -0.730 28.947 29.700 -0.038 0.000 0.750 21 E HN 0.877 nan 8.360 nan 0.000 0.458 22 G N -0.428 108.342 108.800 -0.050 0.000 3.591 22 G HA2 0.449 4.410 3.960 0.002 0.000 0.282 22 G HA3 0.449 4.410 3.960 0.002 0.000 0.282 22 G C 0.221 175.089 174.900 -0.053 0.000 1.238 22 G CA 0.223 45.297 45.100 -0.044 0.000 0.993 22 G HN 0.356 nan 8.290 nan 0.000 0.542 23 A N -0.322 122.452 122.820 -0.077 0.000 2.256 23 A HA 0.747 5.068 4.320 0.002 0.000 0.276 23 A C 1.515 179.050 177.584 -0.082 0.000 1.259 23 A CA 0.552 52.538 52.037 -0.086 0.000 0.813 23 A CB 0.585 19.511 19.000 -0.123 0.000 1.200 23 A HN 0.912 nan 8.150 nan 0.000 0.506 24 A N -2.054 120.723 122.820 -0.072 0.000 2.048 24 A HA 0.573 4.894 4.320 0.002 0.000 0.197 24 A C 0.953 178.530 177.584 -0.011 0.000 1.486 24 A CA 0.996 53.012 52.037 -0.034 0.000 1.029 24 A CB -0.139 18.854 19.000 -0.012 0.000 1.101 24 A HN 1.724 nan 8.150 nan 0.000 0.470 25 G N -1.250 107.528 108.800 -0.036 0.000 2.533 25 G HA2 0.530 4.491 3.960 0.002 0.000 0.304 25 G HA3 0.530 4.491 3.960 0.002 0.000 0.304 25 G C -1.437 173.439 174.900 -0.041 0.000 1.263 25 G CA -0.526 44.609 45.100 0.058 0.000 0.964 25 G HN 0.073 nan 8.290 nan 0.000 0.479 26 Y N 0.939 121.236 120.300 -0.006 0.000 2.383 26 Y HA 0.266 4.817 4.550 0.001 0.000 0.344 26 Y C 0.217 176.121 175.900 0.008 0.000 0.986 26 Y CA -1.204 56.896 58.100 0.001 0.000 1.175 26 Y CB 0.648 39.109 38.460 0.002 0.000 1.152 26 Y HN 0.354 nan 8.280 nan 0.000 0.511 27 D N 4.035 124.490 120.400 0.091 0.000 2.493 27 D HA 0.163 4.804 4.640 0.002 0.000 0.240 27 D C 0.026 176.380 176.300 0.090 0.000 1.142 27 D CA 0.424 54.468 54.000 0.072 0.000 0.872 27 D CB 0.473 41.297 40.800 0.041 0.000 1.173 27 D HN 0.580 nan 8.370 nan 0.000 0.467 28 I N -1.521 119.096 120.570 0.078 0.000 2.465 28 I HA 0.530 4.700 4.170 0.002 0.000 0.291 28 I C -0.605 175.549 176.117 0.061 0.000 1.014 28 I CA -0.603 60.740 61.300 0.072 0.000 1.093 28 I CB 1.877 39.919 38.000 0.071 0.000 1.267 28 I HN 0.011 nan 8.210 nan 0.000 0.431 29 S N 3.729 119.462 115.700 0.055 0.000 2.654 29 S HA 0.372 4.843 4.470 0.002 0.000 0.283 29 S C -0.079 174.549 174.600 0.046 0.000 1.180 29 S CA -0.645 57.584 58.200 0.049 0.000 1.021 29 S CB 1.606 64.831 63.200 0.041 0.000 1.018 29 S HN 0.781 nan 8.310 nan 0.000 0.532 30 S N 0.981 116.707 115.700 0.044 0.000 2.499 30 S HA 0.224 4.695 4.470 0.002 0.000 0.275 30 S C -0.103 174.515 174.600 0.030 0.000 1.257 30 S CA -0.557 57.667 58.200 0.040 0.000 1.050 30 S CB 0.586 63.810 63.200 0.040 0.000 0.937 30 S HN 0.568 nan 8.310 nan 0.000 0.490 31 V N 6.588 126.519 119.914 0.028 0.000 2.838 31 V HA 0.459 4.580 4.120 0.002 0.000 0.356 31 V C -0.560 175.544 176.094 0.017 0.000 1.302 31 V CA 0.256 62.569 62.300 0.022 0.000 1.495 31 V CB -1.617 30.220 31.823 0.023 0.000 1.505 31 V HN 0.975 nan 8.190 nan 0.000 0.574 32 E N -0.016 120.192 120.200 0.013 0.000 2.374 32 E HA 0.209 4.560 4.350 0.002 0.000 0.281 32 E C -1.888 174.713 176.600 0.001 0.000 1.170 32 E CA -0.903 55.502 56.400 0.008 0.000 0.919 32 E CB 0.275 29.982 29.700 0.012 0.000 1.218 32 E HN 0.216 nan 8.360 nan 0.000 0.425 33 D N 1.114 121.509 120.400 -0.008 0.000 2.313 33 D HA 0.466 5.107 4.640 0.002 0.000 0.239 33 D C -0.431 175.859 176.300 -0.018 0.000 1.142 33 D CA -0.029 53.959 54.000 -0.021 0.000 0.847 33 D CB 1.687 42.471 40.800 -0.027 0.000 1.082 33 D HN 0.542 nan 8.370 nan 0.000 0.480 34 V N -0.224 119.677 119.914 -0.021 0.000 3.159 34 V HA 0.696 4.817 4.120 0.002 0.000 0.308 34 V C -1.132 174.949 176.094 -0.022 0.000 1.190 34 V CA -0.989 61.304 62.300 -0.011 0.000 1.037 34 V CB 2.000 33.831 31.823 0.012 0.000 1.060 34 V HN 0.242 nan 8.190 nan 0.000 0.437 35 V N 2.477 122.386 119.914 -0.009 0.000 2.487 35 V HA 0.659 4.780 4.120 0.002 0.000 0.298 35 V C -0.400 175.712 176.094 0.030 0.000 1.028 35 V CA -0.338 61.956 62.300 -0.009 0.000 0.860 35 V CB 1.809 33.616 31.823 -0.026 0.000 0.991 35 V HN 1.402 nan 8.190 nan 0.000 0.427 36 V N 10.530 130.487 119.914 0.071 0.000 2.320 36 V HA 0.550 4.671 4.120 0.002 0.000 0.265 36 V C -1.975 174.146 176.094 0.045 0.000 1.048 36 V CA -2.054 60.290 62.300 0.073 0.000 0.865 36 V CB 1.347 33.233 31.823 0.105 0.000 1.043 36 V HN 0.906 nan 8.190 nan 0.000 0.474 37 P HA 0.000 nan 4.420 nan 0.000 0.264 37 P C -0.054 177.231 177.300 -0.025 0.000 1.179 37 P CA 0.292 63.395 63.100 0.005 0.000 0.763 37 P CB 0.624 32.332 31.700 0.014 0.000 0.806 38 A N 5.541 128.347 122.820 -0.023 0.000 2.545 38 A HA 0.174 4.495 4.320 0.002 0.000 0.253 38 A C 1.285 178.828 177.584 -0.067 0.000 1.074 38 A CA 0.138 52.146 52.037 -0.047 0.000 0.760 38 A CB -0.776 18.210 19.000 -0.023 0.000 1.005 38 A HN 0.670 nan 8.150 nan 0.000 0.506 39 M N -0.199 119.311 119.600 -0.150 0.000 2.818 39 M HA -0.174 4.307 4.480 0.002 0.000 0.194 39 M C 0.500 176.776 176.300 -0.040 0.000 0.586 39 M CA 1.387 56.603 55.300 -0.140 0.000 0.664 39 M CB -2.481 30.110 32.600 -0.015 0.000 2.418 39 M HN 1.178 nan 8.290 nan 0.000 0.517 40 G N 0.206 108.955 108.800 -0.083 0.000 2.816 40 G HA2 0.874 4.835 3.960 0.002 0.000 0.288 40 G HA3 0.874 4.835 3.960 0.002 0.000 0.288 40 G C -0.323 174.652 174.900 0.124 0.000 1.334 40 G CA -0.638 44.510 45.100 0.080 0.000 0.978 40 G HN 0.452 nan 8.290 nan 0.000 0.493 41 R N -1.383 119.228 120.500 0.184 0.000 2.912 41 R HA 0.877 5.218 4.340 0.002 0.000 0.262 41 R C -1.429 174.931 176.300 0.101 0.000 1.057 41 R CA -0.920 55.290 56.100 0.184 0.000 0.981 41 R CB 2.232 32.663 30.300 0.218 0.000 1.201 41 R HN 0.563 nan 8.270 nan 0.000 0.484 42 I N -0.148 120.475 120.570 0.089 0.000 2.842 42 I HA 0.435 4.605 4.170 0.002 0.000 0.297 42 I C -1.521 174.632 176.117 0.060 0.000 1.380 42 I CA -0.835 60.504 61.300 0.064 0.000 1.018 42 I CB 2.492 40.526 38.000 0.057 0.000 1.311 42 I HN 0.968 nan 8.210 nan 0.000 0.439 43 A N 7.301 130.151 122.820 0.049 0.000 2.582 43 A HA 0.599 4.920 4.320 0.002 0.000 0.336 43 A C -0.625 176.987 177.584 0.046 0.000 1.445 43 A CA -0.394 51.671 52.037 0.046 0.000 0.997 43 A CB -0.029 18.996 19.000 0.040 0.000 1.148 43 A HN 0.403 nan 8.150 nan 0.000 0.514 44 V N 2.317 122.261 119.914 0.050 0.000 2.614 44 V HA 0.177 4.298 4.120 0.002 0.000 0.291 44 V C 0.807 176.931 176.094 0.049 0.000 1.049 44 V CA -0.096 62.234 62.300 0.049 0.000 1.038 44 V CB 1.203 33.059 31.823 0.055 0.000 0.980 44 V HN 0.798 nan 8.190 nan 0.000 0.481 45 S N 2.611 118.337 115.700 0.044 0.000 2.537 45 S HA 0.304 4.775 4.470 0.002 0.000 0.275 45 S C 1.092 175.718 174.600 0.044 0.000 1.272 45 S CA -0.039 58.188 58.200 0.045 0.000 1.050 45 S CB 1.353 64.575 63.200 0.037 0.000 0.961 45 S HN 1.013 nan 8.310 nan 0.000 0.496 46 T N -1.402 113.182 114.554 0.050 0.000 3.001 46 T HA 0.345 4.696 4.350 0.002 0.000 0.251 46 T C 1.298 176.022 174.700 0.040 0.000 1.040 46 T CA 0.343 62.471 62.100 0.047 0.000 0.985 46 T CB -0.135 68.767 68.868 0.056 0.000 1.011 46 T HN 1.153 nan 8.240 nan 0.000 0.509 47 G N 2.341 111.163 108.800 0.037 0.000 2.249 47 G HA2 -0.200 3.761 3.960 0.002 0.000 0.273 47 G HA3 -0.200 3.761 3.960 0.002 0.000 0.273 47 G C -0.004 174.910 174.900 0.024 0.000 1.036 47 G CA 0.630 45.746 45.100 0.027 0.000 0.824 47 G HN 1.326 nan 8.290 nan 0.000 0.504 48 I N -3.458 117.130 120.570 0.030 0.000 3.004 48 I HA 0.861 5.032 4.170 0.002 0.000 0.305 48 I C -0.321 175.810 176.117 0.023 0.000 1.312 48 I CA -0.649 60.665 61.300 0.023 0.000 0.992 48 I CB 2.191 40.209 38.000 0.029 0.000 1.282 48 I HN 0.484 nan 8.210 nan 0.000 0.449 49 S N 4.717 120.417 115.700 0.000 0.000 2.599 49 S HA 0.912 5.383 4.470 0.002 0.000 0.294 49 S C -0.546 174.054 174.600 -0.001 0.000 1.094 49 S CA -0.660 57.526 58.200 -0.022 0.000 0.931 49 S CB 2.056 65.195 63.200 -0.100 0.000 1.093 49 S HN 1.016 nan 8.310 nan 0.000 0.488 50 I N -1.690 118.893 120.570 0.022 0.000 2.994 50 I HA 0.823 4.994 4.170 0.002 0.000 0.306 50 I C -1.286 174.848 176.117 0.029 0.000 1.195 50 I CA -1.294 60.019 61.300 0.021 0.000 1.001 50 I CB 2.285 40.297 38.000 0.021 0.000 1.244 50 I HN 0.550 nan 8.210 nan 0.000 0.437 51 R N 3.417 123.923 120.500 0.010 0.000 2.547 51 R HA 0.405 4.746 4.340 0.002 0.000 0.280 51 R C -0.838 175.463 176.300 0.002 0.000 1.630 51 R CA -0.502 55.607 56.100 0.015 0.000 1.470 51 R CB 1.058 31.361 30.300 0.005 0.000 1.178 51 R HN 0.680 nan 8.270 nan 0.000 0.591 52 V N 1.019 120.934 119.914 0.002 0.000 2.872 52 V HA 0.376 4.497 4.120 0.002 0.000 0.307 52 V C -1.759 174.330 176.094 -0.008 0.000 1.072 52 V CA -1.476 60.809 62.300 -0.025 0.000 1.148 52 V CB 0.062 31.867 31.823 -0.030 0.000 0.954 52 V HN 0.493 nan 8.190 nan 0.000 0.490 53 P HA 0.058 nan 4.420 nan 0.000 0.267 53 P C -0.290 177.015 177.300 0.009 0.000 1.195 53 P CA 0.147 63.248 63.100 0.002 0.000 0.773 53 P CB 0.363 32.068 31.700 0.008 0.000 0.837 54 D N 0.480 120.885 120.400 0.008 0.000 2.346 54 D HA 0.251 4.891 4.640 0.002 0.000 0.236 54 D C 1.280 177.594 176.300 0.023 0.000 1.259 54 D CA 1.630 55.638 54.000 0.014 0.000 0.898 54 D CB -0.356 40.447 40.800 0.005 0.000 1.178 54 D HN 0.665 nan 8.370 nan 0.000 0.457 55 G N 0.268 109.086 108.800 0.031 0.000 2.356 55 G HA2 -0.232 3.729 3.960 0.002 0.000 0.296 55 G HA3 -0.232 3.729 3.960 0.002 0.000 0.296 55 G C 0.064 174.995 174.900 0.052 0.000 1.022 55 G CA 0.769 45.893 45.100 0.039 0.000 0.961 55 G HN 0.553 nan 8.290 nan 0.000 0.510 56 T N -0.920 113.674 114.554 0.066 0.000 3.393 56 T HA 0.484 4.835 4.350 0.002 0.000 0.359 56 T C -0.710 174.053 174.700 0.104 0.000 1.380 56 T CA -0.216 61.923 62.100 0.065 0.000 1.132 56 T CB 1.119 69.993 68.868 0.010 0.000 1.284 56 T HN 1.005 nan 8.240 nan 0.000 0.477 57 Y N 0.910 121.210 120.300 -0.001 0.000 2.567 57 Y HA 0.871 5.422 4.550 0.001 0.000 0.333 57 Y C 0.155 176.051 175.900 -0.006 0.000 1.106 57 Y CA -1.335 56.762 58.100 -0.004 0.000 1.157 57 Y CB 1.145 39.600 38.460 -0.008 0.000 1.277 57 Y HN 0.679 nan 8.280 nan 0.000 0.490 58 G N 2.944 111.693 108.800 -0.086 0.000 2.377 58 G HA2 0.406 4.367 3.960 0.002 0.000 0.316 58 G HA3 0.406 4.367 3.960 0.002 0.000 0.316 58 G C -1.136 173.664 174.900 -0.167 0.000 1.115 58 G CA -1.064 43.915 45.100 -0.202 0.000 0.952 58 G HN 0.821 nan 8.290 nan 0.000 0.441 59 R N 3.171 123.456 120.500 -0.359 0.000 2.254 59 R HA 0.289 4.630 4.340 0.002 0.000 0.318 59 R C -0.115 176.177 176.300 -0.013 0.000 1.031 59 R CA -0.800 55.249 56.100 -0.085 0.000 0.905 59 R CB 0.580 30.811 30.300 -0.115 0.000 1.050 59 R HN 0.257 nan 8.270 nan 0.000 0.456 60 I N 4.638 125.233 120.570 0.042 0.000 2.294 60 I HA 0.199 4.370 4.170 0.002 0.000 0.295 60 I C 0.558 176.701 176.117 0.043 0.000 1.098 60 I CA -0.025 61.298 61.300 0.039 0.000 1.277 60 I CB 0.020 38.044 38.000 0.042 0.000 1.434 60 I HN 0.645 nan 8.210 nan 0.000 0.498 61 A N 9.521 132.363 122.820 0.037 0.000 2.256 61 A HA 0.879 5.200 4.320 0.002 0.000 0.318 61 A C -2.517 175.091 177.584 0.040 0.000 1.103 61 A CA -1.450 50.610 52.037 0.038 0.000 0.860 61 A CB 0.586 19.604 19.000 0.030 0.000 1.182 61 A HN 0.401 nan 8.150 nan 0.000 0.501 62 P HA 0.361 nan 4.420 nan 0.000 0.281 62 P C -0.745 176.577 177.300 0.037 0.000 1.249 62 P CA -0.385 62.737 63.100 0.038 0.000 0.810 62 P CB 0.622 32.344 31.700 0.037 0.000 1.008 63 R N 0.838 121.362 120.500 0.040 0.000 2.490 63 R HA 0.235 4.576 4.340 0.002 0.000 0.278 63 R C 1.455 177.781 176.300 0.043 0.000 1.069 63 R CA -0.273 55.853 56.100 0.043 0.000 1.080 63 R CB 0.560 30.892 30.300 0.055 0.000 1.030 63 R HN 0.469 nan 8.270 nan 0.000 0.491 64 S N 2.078 117.799 115.700 0.036 0.000 2.335 64 S HA -0.119 4.352 4.470 0.002 0.000 0.216 64 S C 2.077 176.718 174.600 0.069 0.000 1.032 64 S CA 1.723 59.945 58.200 0.037 0.000 1.000 64 S CB -0.506 62.698 63.200 0.006 0.000 0.928 64 S HN 0.840 nan 8.310 nan 0.000 0.434 65 G N 2.179 111.021 108.800 0.070 0.000 2.556 65 G HA2 -0.219 3.742 3.960 0.002 0.000 0.220 65 G HA3 -0.219 3.742 3.960 0.002 0.000 0.220 65 G C 1.459 176.422 174.900 0.105 0.000 1.156 65 G CA 1.256 46.421 45.100 0.108 0.000 0.766 65 G HN 0.518 nan 8.290 nan 0.000 0.583 66 L N 0.504 121.793 121.223 0.110 0.000 1.989 66 L HA -0.139 4.202 4.340 0.002 0.000 0.211 66 L C 3.485 180.371 176.870 0.026 0.000 1.071 66 L CA 1.340 56.249 54.840 0.115 0.000 0.749 66 L CB -0.742 41.352 42.059 0.057 0.000 0.890 66 L HN 0.348 nan 8.230 nan 0.000 0.431 67 A N -0.714 122.124 122.820 0.031 0.000 1.908 67 A HA -0.302 4.019 4.320 0.002 0.000 0.218 67 A C 2.199 179.794 177.584 0.018 0.000 1.181 67 A CA 1.874 53.923 52.037 0.020 0.000 0.627 67 A CB -0.970 18.058 19.000 0.046 0.000 0.818 67 A HN 0.507 nan 8.150 nan 0.000 0.445 68 Y N 0.429 120.683 120.300 -0.078 0.000 2.133 68 Y HA -0.157 4.394 4.550 0.003 0.000 0.287 68 Y C 2.334 178.124 175.900 -0.184 0.000 1.134 68 Y CA 2.249 60.288 58.100 -0.103 0.000 1.133 68 Y CB -0.102 38.307 38.460 -0.085 0.000 0.987 68 Y HN 0.250 nan 8.280 nan 0.000 0.502 69 K N -1.027 119.132 120.400 -0.403 0.000 2.062 69 K HA -0.101 4.220 4.320 0.002 0.000 0.205 69 K C 0.665 176.726 176.600 -0.898 0.000 1.051 69 K CA 1.675 57.476 56.287 -0.810 0.000 0.941 69 K CB -0.168 31.713 32.500 -1.032 0.000 0.719 69 K HN 0.392 nan 8.250 nan 0.000 0.440 70 Y N -0.367 119.848 120.300 -0.141 0.000 2.660 70 Y HA 0.290 4.841 4.550 0.001 0.000 0.254 70 Y C 0.806 176.588 175.900 -0.197 0.000 1.176 70 Y CA -0.364 57.638 58.100 -0.164 0.000 1.195 70 Y CB 0.943 39.252 38.460 -0.251 0.000 1.190 70 Y HN 0.125 nan 8.280 nan 0.000 0.535 71 G N 1.682 110.426 108.800 -0.094 0.000 2.356 71 G HA2 -0.273 3.688 3.960 0.002 0.000 0.296 71 G HA3 -0.273 3.688 3.960 0.002 0.000 0.296 71 G C -0.188 174.660 174.900 -0.086 0.000 1.022 71 G CA 0.035 45.088 45.100 -0.078 0.000 0.961 71 G HN 0.245 nan 8.290 nan 0.000 0.510 72 I N 0.184 120.696 120.570 -0.097 0.000 2.353 72 I HA 0.493 4.664 4.170 0.002 0.000 0.293 72 I C 0.147 176.248 176.117 -0.028 0.000 0.992 72 I CA -0.574 60.654 61.300 -0.120 0.000 1.268 72 I CB 1.556 39.413 38.000 -0.238 0.000 1.387 72 I HN 0.134 nan 8.210 nan 0.000 0.478 73 D N 4.395 124.811 120.400 0.026 0.000 2.493 73 D HA 0.562 5.203 4.640 0.002 0.000 0.239 73 D C -1.220 175.131 176.300 0.086 0.000 1.049 73 D CA -0.346 53.700 54.000 0.077 0.000 1.008 73 D CB 2.608 43.491 40.800 0.138 0.000 1.398 73 D HN 0.089 nan 8.370 nan 0.000 0.513 74 V N 2.250 122.208 119.914 0.073 0.000 2.448 74 V HA 0.413 4.534 4.120 0.002 0.000 0.295 74 V C 0.013 176.139 176.094 0.053 0.000 1.025 74 V CA -0.658 61.680 62.300 0.063 0.000 0.859 74 V CB 1.234 33.087 31.823 0.050 0.000 0.988 74 V HN 0.399 nan 8.190 nan 0.000 0.431 75 L N 3.952 125.204 121.223 0.048 0.000 2.387 75 L HA 0.784 5.125 4.340 0.002 0.000 0.266 75 L C 1.157 178.031 176.870 0.007 0.000 1.059 75 L CA 0.146 54.993 54.840 0.012 0.000 0.801 75 L CB 1.152 43.207 42.059 -0.006 0.000 1.223 75 L HN 0.881 nan 8.230 nan 0.000 0.456 76 A N 1.626 124.440 122.820 -0.010 0.000 5.391 76 A HA -0.149 4.172 4.320 0.002 0.000 0.315 76 A C 1.219 178.807 177.584 0.006 0.000 1.874 76 A CA 1.766 53.795 52.037 -0.014 0.000 0.714 76 A CB -2.038 16.951 19.000 -0.020 0.000 1.335 76 A HN 1.963 nan 8.150 nan 0.000 0.382 77 G N -4.057 104.748 108.800 0.008 0.000 2.179 77 G HA2 0.160 4.121 3.960 0.002 0.000 0.220 77 G HA3 0.160 4.121 3.960 0.002 0.000 0.220 77 G C 0.317 175.263 174.900 0.077 0.000 0.990 77 G CA 0.673 45.796 45.100 0.038 0.000 0.646 77 G HN 1.964 nan 8.290 nan 0.000 0.517 78 V N 3.314 123.257 119.914 0.048 0.000 2.353 78 V HA 0.436 4.557 4.120 0.002 0.000 0.264 78 V C 0.402 176.514 176.094 0.030 0.000 1.049 78 V CA -0.628 61.728 62.300 0.094 0.000 0.896 78 V CB 1.136 32.921 31.823 -0.064 0.000 1.025 78 V HN 0.268 nan 8.190 nan 0.000 0.475 79 I N 4.526 125.166 120.570 0.117 0.000 2.307 79 I HA 0.350 4.521 4.170 0.002 0.000 0.289 79 I C 0.445 176.616 176.117 0.090 0.000 1.021 79 I CA -0.306 60.997 61.300 0.005 0.000 1.224 79 I CB 0.920 38.941 38.000 0.035 0.000 1.376 79 I HN 0.523 nan 8.210 nan 0.000 0.470 80 D N 5.178 125.587 120.400 0.015 0.000 2.339 80 D HA 0.004 4.645 4.640 0.002 0.000 0.245 80 D C 1.097 177.476 176.300 0.132 0.000 1.115 80 D CA -0.157 53.889 54.000 0.077 0.000 0.917 80 D CB 1.959 42.779 40.800 0.033 0.000 1.192 80 D HN 0.588 nan 8.370 nan 0.000 0.428 81 E N 1.119 121.386 120.200 0.111 0.000 2.085 81 E HA -0.230 4.121 4.350 0.002 0.000 0.194 81 E C 0.511 177.168 176.600 0.095 0.000 0.994 81 E CA 1.154 57.610 56.400 0.093 0.000 0.801 81 E CB 0.116 29.856 29.700 0.067 0.000 0.743 81 E HN 0.434 nan 8.360 nan 0.000 0.453 82 D N -0.257 120.199 120.400 0.094 0.000 2.504 82 D HA -0.103 4.538 4.640 0.002 0.000 0.243 82 D C -0.562 175.824 176.300 0.143 0.000 1.203 82 D CA -0.250 53.801 54.000 0.085 0.000 0.847 82 D CB -0.773 40.063 40.800 0.059 0.000 0.973 82 D HN 0.172 nan 8.370 nan 0.000 0.490 83 Y N 0.617 120.924 120.300 0.011 0.000 2.326 83 Y HA 0.369 4.920 4.550 0.002 0.000 0.337 83 Y C 0.919 176.824 175.900 0.008 0.000 1.023 83 Y CA -0.581 57.525 58.100 0.011 0.000 1.143 83 Y CB 1.750 40.221 38.460 0.018 0.000 1.183 83 Y HN -0.093 nan 8.280 nan 0.000 0.485 84 T N 2.790 117.051 114.554 -0.490 0.000 2.990 84 T HA 0.243 4.594 4.350 0.002 0.000 0.249 84 T C 0.960 175.267 174.700 -0.654 0.000 1.039 84 T CA 0.375 62.216 62.100 -0.432 0.000 1.036 84 T CB -0.067 68.675 68.868 -0.211 0.000 0.994 84 T HN 0.791 nan 8.240 nan 0.000 0.489 85 G N 1.244 109.350 108.800 -1.157 0.000 2.683 85 G HA2 0.315 4.276 3.960 0.002 0.000 0.260 85 G HA3 0.315 4.276 3.960 0.002 0.000 0.260 85 G C -0.338 174.237 174.900 -0.541 0.000 1.238 85 G CA -0.512 44.150 45.100 -0.730 0.000 0.934 85 G HN 0.395 nan 8.290 nan 0.000 0.534 86 E N -1.339 118.796 120.200 -0.107 0.000 2.383 86 E HA 0.217 4.568 4.350 0.002 0.000 0.264 86 E C -0.360 176.384 176.600 0.241 0.000 1.050 86 E CA -0.532 55.891 56.400 0.039 0.000 0.896 86 E CB 0.907 30.634 29.700 0.046 0.000 0.982 86 E HN 0.058 nan 8.360 nan 0.000 0.424 87 V N 5.138 125.181 119.914 0.215 0.000 2.488 87 V HA 0.128 4.249 4.120 0.002 0.000 0.277 87 V C 0.091 176.266 176.094 0.134 0.000 1.046 87 V CA -0.063 62.375 62.300 0.230 0.000 0.986 87 V CB 1.060 32.978 31.823 0.159 0.000 0.989 87 V HN 0.543 nan 8.190 nan 0.000 0.475 88 K N 3.999 124.463 120.400 0.107 0.000 2.221 88 K HA 0.571 4.892 4.320 0.002 0.000 0.258 88 K C -0.924 175.705 176.600 0.049 0.000 0.944 88 K CA -0.629 55.700 56.287 0.071 0.000 0.823 88 K CB 2.173 34.711 32.500 0.063 0.000 1.113 88 K HN 0.358 nan 8.250 nan 0.000 0.431 89 V N 4.933 124.878 119.914 0.051 0.000 2.293 89 V HA 0.298 4.419 4.120 0.002 0.000 0.275 89 V C 0.266 176.390 176.094 0.050 0.000 1.021 89 V CA -0.919 61.410 62.300 0.048 0.000 0.815 89 V CB 0.702 32.557 31.823 0.053 0.000 1.025 89 V HN 0.663 nan 8.190 nan 0.000 0.448 90 I N 5.435 126.032 120.570 0.045 0.000 2.337 90 I HA 0.523 4.694 4.170 0.002 0.000 0.291 90 I C -0.799 175.359 176.117 0.069 0.000 1.046 90 I CA 0.147 61.478 61.300 0.053 0.000 1.324 90 I CB 0.554 38.578 38.000 0.040 0.000 1.409 90 I HN 0.387 nan 8.210 nan 0.000 0.494 91 L N 7.215 128.487 121.223 0.082 0.000 2.331 91 L HA 0.457 4.798 4.340 0.002 0.000 0.275 91 L C -0.967 175.993 176.870 0.151 0.000 1.022 91 L CA -0.928 53.968 54.840 0.094 0.000 0.812 91 L CB 1.610 43.707 42.059 0.064 0.000 1.257 91 L HN 0.596 nan 8.230 nan 0.000 0.435 92 Y N 2.137 122.437 120.300 0.001 0.000 2.350 92 Y HA 0.350 4.901 4.550 0.001 0.000 0.338 92 Y C -0.365 175.530 175.900 -0.007 0.000 0.961 92 Y CA -1.152 56.949 58.100 0.002 0.000 1.100 92 Y CB 1.378 39.839 38.460 0.002 0.000 1.179 92 Y HN 0.520 nan 8.280 nan 0.000 0.454 93 N N 3.784 122.146 118.700 -0.564 0.000 2.469 93 N HA 0.096 4.837 4.740 0.002 0.000 0.239 93 N C 0.529 175.578 175.510 -0.768 0.000 1.053 93 N CA 0.369 53.128 53.050 -0.484 0.000 0.937 93 N CB 1.155 39.501 38.487 -0.235 0.000 1.163 93 N HN 0.811 nan 8.380 nan 0.000 0.509 94 T N 1.448 115.682 114.554 -0.534 0.000 3.113 94 T HA 0.005 4.356 4.350 0.002 0.000 0.263 94 T C 0.433 175.025 174.700 -0.180 0.000 1.143 94 T CA 1.027 62.934 62.100 -0.321 0.000 1.090 94 T CB 0.001 68.822 68.868 -0.079 0.000 0.922 94 T HN 0.441 nan 8.240 nan 0.000 0.521 95 T N 0.697 115.148 114.554 -0.172 0.000 2.881 95 T HA 0.251 4.602 4.350 0.002 0.000 0.278 95 T C 0.930 175.588 174.700 -0.070 0.000 0.982 95 T CA -0.537 61.511 62.100 -0.087 0.000 0.989 95 T CB 1.609 70.451 68.868 -0.042 0.000 1.058 95 T HN 0.008 nan 8.240 nan 0.000 0.529 96 E N 0.426 120.606 120.200 -0.034 0.000 2.447 96 E HA 0.077 4.428 4.350 0.002 0.000 0.195 96 E C 0.651 177.246 176.600 -0.009 0.000 1.028 96 E CA 0.204 56.592 56.400 -0.020 0.000 0.876 96 E CB 0.307 30.000 29.700 -0.011 0.000 0.885 96 E HN 0.343 nan 8.360 nan 0.000 0.500 97 R N 0.887 121.388 120.500 0.003 0.000 2.393 97 R HA 0.216 4.557 4.340 0.002 0.000 0.310 97 R C -0.869 175.450 176.300 0.031 0.000 0.968 97 R CA -0.629 55.482 56.100 0.019 0.000 0.867 97 R CB 0.698 31.022 30.300 0.040 0.000 1.124 97 R HN -0.125 nan 8.270 nan 0.000 0.450 98 D N 1.927 122.339 120.400 0.020 0.000 2.364 98 D HA -0.044 4.597 4.640 0.002 0.000 0.236 98 D C -1.102 175.238 176.300 0.068 0.000 1.221 98 D CA 0.906 54.922 54.000 0.026 0.000 0.891 98 D CB 0.293 41.092 40.800 -0.002 0.000 1.190 98 D HN 0.431 nan 8.370 nan 0.000 0.449 99 Y N 0.687 120.937 120.300 -0.083 0.000 2.346 99 Y HA 0.337 4.888 4.550 0.001 0.000 0.332 99 Y C -1.176 174.652 175.900 -0.120 0.000 0.985 99 Y CA -1.087 56.935 58.100 -0.130 0.000 1.112 99 Y CB 0.687 39.066 38.460 -0.135 0.000 1.170 99 Y HN 0.145 nan 8.280 nan 0.000 0.447 100 I N 7.522 127.680 120.570 -0.686 0.000 2.395 100 I HA 0.263 4.434 4.170 0.002 0.000 0.289 100 I C -0.207 175.528 176.117 -0.637 0.000 1.023 100 I CA -0.428 60.574 61.300 -0.495 0.000 1.350 100 I CB 1.005 38.794 38.000 -0.352 0.000 1.409 100 I HN 0.623 nan 8.210 nan 0.000 0.507 101 I N 6.523 126.920 120.570 -0.289 0.000 2.437 101 I HA 0.190 4.361 4.170 0.002 0.000 0.279 101 I C 0.127 176.184 176.117 -0.099 0.000 1.028 101 I CA -0.772 60.434 61.300 -0.157 0.000 1.142 101 I CB 0.891 38.893 38.000 0.003 0.000 1.266 101 I HN 0.561 nan 8.210 nan 0.000 0.461 102 K N 5.111 125.450 120.400 -0.103 0.000 2.218 102 K HA 0.394 4.715 4.320 0.002 0.000 0.276 102 K C -0.106 176.477 176.600 -0.029 0.000 1.022 102 K CA -0.989 55.261 56.287 -0.063 0.000 0.946 102 K CB 0.942 33.403 32.500 -0.066 0.000 1.000 102 K HN 0.305 nan 8.250 nan 0.000 0.468 103 K N 0.990 121.380 120.400 -0.017 0.000 2.518 103 K HA 0.088 4.409 4.320 0.002 0.000 0.276 103 K C 0.857 177.458 176.600 0.001 0.000 0.974 103 K CA 1.065 57.350 56.287 -0.002 0.000 0.986 103 K CB 0.253 32.753 32.500 -0.001 0.000 0.901 103 K HN 0.878 nan 8.250 nan 0.000 0.497 104 G N 1.301 110.108 108.800 0.011 0.000 2.317 104 G HA2 -0.255 3.706 3.960 0.002 0.000 0.227 104 G HA3 -0.255 3.706 3.960 0.002 0.000 0.227 104 G C -0.540 174.374 174.900 0.022 0.000 1.042 104 G CA 0.093 45.202 45.100 0.015 0.000 0.623 104 G HN 0.781 nan 8.290 nan 0.000 0.509 105 D N 1.662 122.076 120.400 0.022 0.000 2.488 105 D HA 0.398 5.039 4.640 0.002 0.000 0.238 105 D C 1.052 177.384 176.300 0.052 0.000 1.138 105 D CA 0.268 54.289 54.000 0.036 0.000 0.873 105 D CB 0.358 41.178 40.800 0.033 0.000 1.183 105 D HN 0.404 nan 8.370 nan 0.000 0.458 106 R N 2.456 122.992 120.500 0.061 0.000 2.267 106 R HA 0.246 4.587 4.340 0.002 0.000 0.319 106 R C 0.943 177.291 176.300 0.080 0.000 1.067 106 R CA -0.145 55.994 56.100 0.064 0.000 0.936 106 R CB 0.603 30.938 30.300 0.059 0.000 1.006 106 R HN 0.568 nan 8.270 nan 0.000 0.452 107 I N -1.504 119.111 120.570 0.075 0.000 4.139 107 I HA 0.445 4.615 4.170 0.002 0.000 0.335 107 I C 0.388 176.544 176.117 0.065 0.000 1.327 107 I CA -0.141 61.208 61.300 0.081 0.000 1.112 107 I CB 0.633 38.682 38.000 0.083 0.000 1.058 107 I HN 0.499 nan 8.210 nan 0.000 0.396 108 A N 1.664 124.521 122.820 0.062 0.000 2.552 108 A HA 0.679 5.000 4.320 0.002 0.000 0.308 108 A C -1.734 175.885 177.584 0.058 0.000 1.114 108 A CA -0.512 51.559 52.037 0.056 0.000 0.610 108 A CB 0.786 19.818 19.000 0.054 0.000 1.402 108 A HN 0.386 nan 8.150 nan 0.000 0.563 109 Q N 0.195 120.030 119.800 0.058 0.000 2.295 109 Q HA 0.679 5.020 4.340 0.002 0.000 0.268 109 Q C -1.919 174.127 176.000 0.077 0.000 1.010 109 Q CA -0.598 55.247 55.803 0.071 0.000 0.856 109 Q CB 1.740 30.511 28.738 0.054 0.000 1.349 109 Q HN 0.805 nan 8.270 nan 0.000 0.412 110 L N 4.674 125.966 121.223 0.114 0.000 2.290 110 L HA 0.525 4.866 4.340 0.002 0.000 0.284 110 L C -1.075 175.868 176.870 0.123 0.000 1.078 110 L CA -0.776 54.114 54.840 0.083 0.000 0.815 110 L CB 0.720 42.807 42.059 0.047 0.000 1.162 110 L HN 0.743 nan 8.230 nan 0.000 0.435 111 I N 5.939 126.521 120.570 0.020 0.000 2.382 111 I HA 0.167 4.338 4.170 0.002 0.000 0.286 111 I C -0.469 175.576 176.117 -0.120 0.000 1.002 111 I CA -0.766 60.539 61.300 0.009 0.000 1.135 111 I CB 1.753 39.741 38.000 -0.021 0.000 1.288 111 I HN 0.339 nan 8.210 nan 0.000 0.448 112 L N 6.622 127.799 121.223 -0.077 0.000 2.462 112 L HA 0.250 4.591 4.340 0.002 0.000 0.283 112 L C 0.476 177.258 176.870 -0.146 0.000 1.166 112 L CA 0.468 55.219 54.840 -0.148 0.000 0.964 112 L CB -0.968 41.023 42.059 -0.112 0.000 1.294 112 L HN 0.638 nan 8.230 nan 0.000 0.449 113 E N 1.956 121.977 120.200 -0.299 0.000 2.283 113 E HA 0.192 4.543 4.350 0.002 0.000 0.278 113 E C -0.244 176.310 176.600 -0.077 0.000 1.027 113 E CA -0.380 55.890 56.400 -0.216 0.000 0.843 113 E CB 1.084 30.581 29.700 -0.338 0.000 1.062 113 E HN 0.428 nan 8.360 nan 0.000 0.401 114 Q N 3.134 122.935 119.800 0.002 0.000 2.288 114 Q HA 0.364 4.705 4.340 0.002 0.000 0.258 114 Q C -0.127 175.926 176.000 0.089 0.000 0.957 114 Q CA 0.028 55.857 55.803 0.043 0.000 0.919 114 Q CB 0.683 29.440 28.738 0.032 0.000 1.185 114 Q HN 0.486 nan 8.270 nan 0.000 0.408 115 I N -1.399 119.234 120.570 0.105 0.000 2.969 115 I HA 0.706 4.877 4.170 0.002 0.000 0.307 115 I C -0.698 175.457 176.117 0.063 0.000 1.149 115 I CA -1.484 59.879 61.300 0.104 0.000 1.008 115 I CB 2.008 40.104 38.000 0.160 0.000 1.232 115 I HN 0.300 nan 8.210 nan 0.000 0.435 116 V N 0.371 120.310 119.914 0.042 0.000 2.417 116 V HA 0.572 4.693 4.120 0.002 0.000 0.291 116 V C 0.007 176.111 176.094 0.016 0.000 1.024 116 V CA -0.149 62.166 62.300 0.026 0.000 0.861 116 V CB 1.081 32.916 31.823 0.020 0.000 0.985 116 V HN 0.915 nan 8.190 nan 0.000 0.436 117 T N 6.423 120.985 114.554 0.013 0.000 3.375 117 T HA 0.484 4.835 4.350 0.002 0.000 0.363 117 T C -1.006 173.695 174.700 0.002 0.000 1.837 117 T CA -0.740 61.363 62.100 0.004 0.000 1.445 117 T CB -0.403 68.469 68.868 0.007 0.000 1.089 117 T HN 0.970 nan 8.240 nan 0.000 0.722 118 P HA 0.635 nan 4.420 nan 0.000 0.302 118 P C 0.394 177.692 177.300 -0.003 0.000 1.307 118 P CA -0.410 62.689 63.100 -0.001 0.000 0.754 118 P CB 0.578 32.279 31.700 0.000 0.000 1.298 119 G N -1.105 107.693 108.800 -0.003 0.000 2.511 119 G HA2 0.520 4.481 3.960 0.002 0.000 0.316 119 G HA3 0.520 4.481 3.960 0.002 0.000 0.316 119 G C -0.779 174.118 174.900 -0.005 0.000 1.210 119 G CA -0.692 44.406 45.100 -0.004 0.000 0.969 119 G HN 0.363 nan 8.290 nan 0.000 0.492 120 V N -0.215 119.696 119.914 -0.006 0.000 2.532 120 V HA 0.661 4.782 4.120 0.002 0.000 0.295 120 V C 0.419 176.510 176.094 -0.005 0.000 1.041 120 V CA -0.660 61.636 62.300 -0.006 0.000 0.926 120 V CB 1.401 33.220 31.823 -0.008 0.000 0.992 120 V HN 1.035 nan 8.190 nan 0.000 0.457 121 A N 4.007 126.825 122.820 -0.005 0.000 2.802 121 A HA 0.617 4.938 4.320 0.002 0.000 0.344 121 A C -0.488 177.093 177.584 -0.004 0.000 1.215 121 A CA -0.399 51.635 52.037 -0.004 0.000 0.821 121 A CB 0.806 19.804 19.000 -0.003 0.000 1.099 121 A HN 0.865 nan 8.150 nan 0.000 0.479 122 V N 2.724 122.636 119.914 -0.005 0.000 2.649 122 V HA 0.532 4.653 4.120 0.002 0.000 0.292 122 V C -0.470 175.622 176.094 -0.004 0.000 1.055 122 V CA 0.148 62.445 62.300 -0.005 0.000 1.023 122 V CB 1.460 33.280 31.823 -0.005 0.000 0.992 122 V HN 0.534 nan 8.190 nan 0.000 0.480 123 V N 8.134 128.046 119.914 -0.004 0.000 2.385 123 V HA 0.345 4.466 4.120 0.002 0.000 0.277 123 V C 0.041 176.132 176.094 -0.004 0.000 1.012 123 V CA -0.464 61.834 62.300 -0.003 0.000 0.832 123 V CB 1.160 32.981 31.823 -0.003 0.000 1.028 123 V HN 0.834 nan 8.190 nan 0.000 0.436 124 L N 3.925 125.145 121.223 -0.004 0.000 2.485 124 L HA 0.267 4.608 4.340 0.002 0.000 0.275 124 L C 0.468 177.336 176.870 -0.003 0.000 1.207 124 L CA 0.939 55.777 54.840 -0.004 0.000 0.855 124 L CB 0.314 42.371 42.059 -0.004 0.000 1.114 124 L HN 0.770 nan 8.230 nan 0.000 0.485 125 D N 0.000 120.398 120.400 -0.004 0.000 6.856 125 D HA 0.000 4.641 4.640 0.002 0.000 0.175 125 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 125 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 125 D HN 0.000 nan 8.370 nan 0.000 0.683