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 3f7l_1_A DATA FIRST_RESID 1 DATA SEQUENCE AIHAVCVLKG DSPVTGTIHL KEEGDMVTVT GEITGLTPGK HGFHVHEFGD DATA SEQUENCE NTNGcTSAGG HFNPHGKEHG APEDENRHAG DLGNVVAGED GKAVINMKDK DATA SEQUENCE LVKLTGPDSV IGRTLVVHVD EDDLGRGGHE QSKITGNAGG RLAcGVIGIT DATA SEQUENCE K 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.632 177.584 0.081 0.000 1.274 1 A CA 0.000 52.064 52.037 0.045 0.000 0.836 1 A CB 0.000 19.004 19.000 0.007 0.000 0.831 2 I N 3.618 124.200 120.570 0.020 0.000 2.634 2 I HA 0.257 4.426 4.170 -0.001 0.000 0.284 2 I C 0.293 176.376 176.117 -0.056 0.000 1.124 2 I CA 0.301 61.633 61.300 0.053 0.000 1.417 2 I CB 0.576 38.592 38.000 0.027 0.000 1.396 2 I HN 0.573 nan 8.210 nan 0.000 0.571 3 H N 4.674 123.767 119.070 0.038 0.000 2.538 3 H HA 0.768 5.324 4.556 -0.001 0.000 0.353 3 H C -0.638 174.721 175.328 0.052 0.000 1.109 3 H CA -0.838 55.244 56.048 0.057 0.000 1.192 3 H CB 2.009 31.812 29.762 0.069 0.000 1.555 3 H HN 0.696 nan 8.280 nan 0.000 0.518 4 A N 2.333 125.239 122.820 0.144 0.000 2.532 4 A HA 0.705 5.025 4.320 -0.001 0.000 0.290 4 A C -1.214 176.386 177.584 0.026 0.000 1.143 4 A CA -0.672 51.407 52.037 0.070 0.000 0.728 4 A CB 2.279 21.293 19.000 0.023 0.000 1.317 4 A HN 0.422 nan 8.150 nan 0.000 0.414 5 V N -0.989 118.886 119.914 -0.065 0.000 3.147 5 V HA 0.696 4.816 4.120 -0.001 0.000 0.306 5 V C -1.556 174.453 176.094 -0.142 0.000 1.209 5 V CA -0.270 61.891 62.300 -0.231 0.000 1.023 5 V CB 1.935 33.542 31.823 -0.360 0.000 1.059 5 V HN 1.689 nan 8.190 nan 0.000 0.435 6 C N 4.723 123.931 119.300 -0.153 0.000 2.607 6 C HA 0.751 5.211 4.460 -0.001 0.000 0.350 6 C C -1.047 173.904 174.990 -0.066 0.000 1.101 6 C CA -0.325 58.647 59.018 -0.077 0.000 1.282 6 C CB 0.726 28.444 27.740 -0.037 0.000 1.825 6 C HN 0.802 nan 8.230 nan 0.000 0.460 7 V N 7.579 127.464 119.914 -0.050 0.000 2.347 7 V HA 0.407 4.527 4.120 -0.001 0.000 0.280 7 V C 0.019 176.099 176.094 -0.023 0.000 1.021 7 V CA -0.235 62.044 62.300 -0.035 0.000 0.847 7 V CB 1.273 33.077 31.823 -0.033 0.000 0.990 7 V HN 0.740 nan 8.190 nan 0.000 0.444 8 L N 6.077 127.291 121.223 -0.015 0.000 2.292 8 L HA 0.631 4.970 4.340 -0.001 0.000 0.284 8 L C 0.015 176.871 176.870 -0.024 0.000 1.065 8 L CA -0.291 54.540 54.840 -0.014 0.000 0.806 8 L CB 0.990 43.049 42.059 -0.000 0.000 1.175 8 L HN 0.586 nan 8.230 nan 0.000 0.431 9 K N 1.696 122.078 120.400 -0.030 0.000 2.536 9 K HA 0.842 5.162 4.320 -0.001 0.000 0.269 9 K C -0.457 176.122 176.600 -0.036 0.000 0.965 9 K CA -0.812 55.456 56.287 -0.030 0.000 0.860 9 K CB 2.697 35.183 32.500 -0.025 0.000 1.423 9 K HN 0.728 nan 8.250 nan 0.000 0.438 10 G N 0.136 108.916 108.800 -0.034 0.000 2.500 10 G HA2 0.099 4.058 3.960 -0.001 0.000 0.299 10 G HA3 0.099 4.058 3.960 -0.001 0.000 0.299 10 G C -1.604 173.280 174.900 -0.027 0.000 1.242 10 G CA -0.487 44.592 45.100 -0.035 0.000 0.859 10 G HN 0.520 nan 8.290 nan 0.000 0.481 11 D N 0.767 121.153 120.400 -0.024 0.000 2.845 11 D HA 0.483 5.122 4.640 -0.001 0.000 0.235 11 D C 0.410 176.701 176.300 -0.014 0.000 1.158 11 D CA 0.583 54.574 54.000 -0.016 0.000 0.990 11 D CB -0.529 40.264 40.800 -0.011 0.000 1.094 11 D HN 0.771 nan 8.370 nan 0.000 0.486 12 S N -0.123 115.566 115.700 -0.018 0.000 2.643 12 S HA 0.435 4.904 4.470 -0.001 0.000 0.266 12 S C -2.547 172.040 174.600 -0.023 0.000 1.130 12 S CA -0.908 57.281 58.200 -0.018 0.000 0.817 12 S CB 1.095 64.281 63.200 -0.023 0.000 1.107 12 S HN -0.062 nan 8.310 nan 0.000 0.471 13 P HA 0.256 nan 4.420 nan 0.000 0.249 13 P C -0.154 177.125 177.300 -0.036 0.000 1.229 13 P CA 0.055 63.140 63.100 -0.026 0.000 0.788 13 P CB -0.283 31.404 31.700 -0.022 0.000 1.072 14 V N 1.378 121.264 119.914 -0.046 0.000 2.521 14 V HA 0.240 4.359 4.120 -0.001 0.000 0.286 14 V C 0.934 176.997 176.094 -0.050 0.000 1.034 14 V CA 0.490 62.753 62.300 -0.062 0.000 1.045 14 V CB 0.370 32.142 31.823 -0.086 0.000 0.974 14 V HN 0.307 nan 8.190 nan 0.000 0.480 15 T N 1.520 116.045 114.554 -0.048 0.000 2.865 15 T HA 0.946 5.296 4.350 -0.001 0.000 0.294 15 T C -0.265 174.412 174.700 -0.038 0.000 1.119 15 T CA -0.273 61.805 62.100 -0.036 0.000 1.007 15 T CB 2.261 71.112 68.868 -0.027 0.000 1.225 15 T HN 1.426 nan 8.240 nan 0.000 0.515 16 G N -0.265 108.520 108.800 -0.026 0.000 2.340 16 G HA2 0.471 4.430 3.960 -0.001 0.000 0.300 16 G HA3 0.471 4.430 3.960 -0.001 0.000 0.300 16 G C -1.353 173.541 174.900 -0.010 0.000 1.488 16 G CA -0.695 44.392 45.100 -0.022 0.000 0.878 16 G HN 0.851 nan 8.290 nan 0.000 0.618 17 T N 1.319 115.874 114.554 0.001 0.000 2.812 17 T HA 0.620 4.970 4.350 -0.001 0.000 0.282 17 T C -0.174 174.536 174.700 0.017 0.000 0.990 17 T CA -0.472 61.626 62.100 -0.004 0.000 0.960 17 T CB 1.102 69.980 68.868 0.016 0.000 0.948 17 T HN 0.464 nan 8.240 nan 0.000 0.438 18 I N 3.265 123.828 120.570 -0.011 0.000 2.404 18 I HA 0.393 4.562 4.170 -0.001 0.000 0.293 18 I C -0.066 176.011 176.117 -0.067 0.000 0.992 18 I CA -0.710 60.613 61.300 0.039 0.000 1.149 18 I CB 1.401 39.479 38.000 0.131 0.000 1.315 18 I HN 0.673 nan 8.210 nan 0.000 0.446 19 H N 5.376 124.483 119.070 0.061 0.000 2.472 19 H HA 0.722 5.277 4.556 -0.001 0.000 0.338 19 H C -0.933 174.429 175.328 0.057 0.000 1.133 19 H CA -0.396 55.689 56.048 0.061 0.000 1.216 19 H CB 1.892 31.692 29.762 0.063 0.000 1.497 19 H HN 0.308 nan 8.280 nan 0.000 0.500 20 L N 3.017 124.327 121.223 0.146 0.000 2.408 20 L HA 0.483 4.823 4.340 -0.001 0.000 0.268 20 L C -0.832 176.051 176.870 0.021 0.000 0.986 20 L CA -0.680 54.205 54.840 0.075 0.000 0.820 20 L CB 1.708 43.790 42.059 0.039 0.000 1.303 20 L HN 0.645 nan 8.230 nan 0.000 0.411 21 K N 0.516 120.885 120.400 -0.053 0.000 2.527 21 K HA 0.593 4.912 4.320 -0.001 0.000 0.260 21 K C -1.204 175.301 176.600 -0.157 0.000 0.937 21 K CA -0.884 55.264 56.287 -0.232 0.000 0.826 21 K CB 2.117 34.354 32.500 -0.438 0.000 1.359 21 K HN 0.414 nan 8.250 nan 0.000 0.434 22 E N 1.516 121.611 120.200 -0.174 0.000 2.376 22 E HA -0.011 4.338 4.350 -0.001 0.000 0.266 22 E C -0.925 175.621 176.600 -0.089 0.000 1.009 22 E CA 0.263 56.606 56.400 -0.095 0.000 0.902 22 E CB 0.848 30.508 29.700 -0.066 0.000 0.972 22 E HN 0.505 nan 8.360 nan 0.000 0.439 23 E N 2.343 122.517 120.200 -0.044 0.000 2.334 23 E HA 0.314 4.664 4.350 -0.001 0.000 0.280 23 E C 0.163 176.758 176.600 -0.009 0.000 0.899 23 E CA 0.076 56.461 56.400 -0.025 0.000 0.813 23 E CB 0.756 30.444 29.700 -0.020 0.000 1.318 23 E HN 0.670 nan 8.360 nan 0.000 0.399 24 G N 4.718 113.515 108.800 -0.003 0.000 2.611 24 G HA2 -0.347 3.613 3.960 -0.001 0.000 0.301 24 G HA3 -0.347 3.613 3.960 -0.001 0.000 0.301 24 G C 0.350 175.250 174.900 0.001 0.000 1.233 24 G CA 0.575 45.675 45.100 0.001 0.000 0.993 24 G HN 0.663 nan 8.290 nan 0.000 0.553 25 D N 1.090 121.491 120.400 0.002 0.000 2.340 25 D HA 0.356 4.995 4.640 -0.001 0.000 0.217 25 D C 1.355 177.658 176.300 0.005 0.000 1.081 25 D CA 0.490 54.493 54.000 0.004 0.000 0.842 25 D CB 0.206 41.008 40.800 0.004 0.000 0.934 25 D HN 0.375 nan 8.370 nan 0.000 0.511 26 M N -0.444 119.158 119.600 0.004 0.000 2.821 26 M HA 0.409 4.888 4.480 -0.001 0.000 0.294 26 M C -0.658 175.645 176.300 0.004 0.000 1.195 26 M CA -1.087 54.218 55.300 0.008 0.000 0.784 26 M CB 2.745 35.352 32.600 0.010 0.000 1.755 26 M HN -0.446 nan 8.290 nan 0.000 0.477 27 V N 0.612 120.533 119.914 0.011 0.000 2.417 27 V HA 0.360 4.479 4.120 -0.001 0.000 0.291 27 V C -0.432 175.672 176.094 0.017 0.000 1.024 27 V CA -0.544 61.760 62.300 0.007 0.000 0.861 27 V CB 1.725 33.557 31.823 0.016 0.000 0.985 27 V HN 0.805 nan 8.190 nan 0.000 0.436 28 T N 4.773 119.332 114.554 0.009 0.000 2.767 28 T HA 0.520 4.870 4.350 -0.001 0.000 0.288 28 T C -0.273 174.455 174.700 0.046 0.000 0.963 28 T CA -0.259 61.855 62.100 0.025 0.000 1.019 28 T CB 1.225 70.100 68.868 0.013 0.000 0.923 28 T HN 0.363 nan 8.240 nan 0.000 0.468 29 V N 4.724 124.680 119.914 0.070 0.000 2.409 29 V HA 0.688 4.807 4.120 -0.001 0.000 0.291 29 V C 0.375 176.527 176.094 0.097 0.000 1.020 29 V CA -0.809 61.553 62.300 0.105 0.000 0.848 29 V CB 1.429 33.341 31.823 0.148 0.000 0.990 29 V HN 1.109 nan 8.190 nan 0.000 0.430 30 T N 0.995 115.613 114.554 0.107 0.000 2.896 30 T HA 0.985 5.334 4.350 -0.001 0.000 0.297 30 T C -0.140 174.614 174.700 0.091 0.000 1.108 30 T CA -0.206 61.941 62.100 0.079 0.000 1.004 30 T CB 2.259 71.168 68.868 0.067 0.000 1.159 30 T HN 1.580 nan 8.240 nan 0.000 0.499 31 G N 0.081 108.908 108.800 0.045 0.000 2.369 31 G HA2 0.401 4.361 3.960 -0.001 0.000 0.293 31 G HA3 0.401 4.361 3.960 -0.001 0.000 0.293 31 G C -2.030 172.860 174.900 -0.017 0.000 1.301 31 G CA -0.688 44.437 45.100 0.042 0.000 0.913 31 G HN 0.956 nan 8.290 nan 0.000 0.540 32 E N -0.731 119.456 120.200 -0.021 0.000 2.272 32 E HA 0.670 5.020 4.350 -0.001 0.000 0.269 32 E C -0.977 175.584 176.600 -0.064 0.000 0.877 32 E CA -0.868 55.503 56.400 -0.049 0.000 0.755 32 E CB 1.793 31.477 29.700 -0.027 0.000 1.192 32 E HN 0.487 nan 8.360 nan 0.000 0.422 33 I N 3.020 123.532 120.570 -0.098 0.000 2.465 33 I HA 0.342 4.511 4.170 -0.001 0.000 0.291 33 I C 0.017 176.079 176.117 -0.093 0.000 1.014 33 I CA -0.634 60.603 61.300 -0.104 0.000 1.093 33 I CB 2.051 39.957 38.000 -0.157 0.000 1.267 33 I HN 0.549 nan 8.210 nan 0.000 0.431 34 T N 0.405 114.913 114.554 -0.078 0.000 2.930 34 T HA 0.691 5.041 4.350 -0.001 0.000 0.290 34 T C 0.644 175.299 174.700 -0.075 0.000 1.052 34 T CA -0.103 61.958 62.100 -0.066 0.000 1.017 34 T CB 1.854 70.696 68.868 -0.044 0.000 1.137 34 T HN 1.074 nan 8.240 nan 0.000 0.511 35 G N 0.395 109.157 108.800 -0.063 0.000 2.143 35 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.249 35 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.249 35 G C -0.131 174.720 174.900 -0.082 0.000 0.981 35 G CA 0.137 45.201 45.100 -0.059 0.000 0.665 35 G HN 0.877 nan 8.290 nan 0.000 0.528 36 L N 1.534 122.685 121.223 -0.119 0.000 2.399 36 L HA 0.553 4.892 4.340 -0.001 0.000 0.266 36 L C 1.569 178.414 176.870 -0.041 0.000 1.114 36 L CA -0.277 54.445 54.840 -0.196 0.000 0.804 36 L CB 1.047 42.886 42.059 -0.366 0.000 1.146 36 L HN 0.356 nan 8.230 nan 0.000 0.451 37 T N 0.048 114.639 114.554 0.062 0.000 2.926 37 T HA 0.216 4.566 4.350 -0.001 0.000 0.307 37 T C -2.421 172.411 174.700 0.221 0.000 1.059 37 T CA -1.390 60.801 62.100 0.152 0.000 1.122 37 T CB 0.469 69.445 68.868 0.182 0.000 0.972 37 T HN 0.252 nan 8.240 nan 0.000 0.545 38 P HA 0.453 nan 4.420 nan 0.000 0.266 38 P C 0.777 178.132 177.300 0.091 0.000 1.195 38 P CA 1.032 64.188 63.100 0.094 0.000 0.768 38 P CB 0.227 31.956 31.700 0.048 0.000 0.838 39 G N 1.361 110.207 108.800 0.076 0.000 2.362 39 G HA2 -0.092 3.867 3.960 -0.001 0.000 0.517 39 G HA3 -0.092 3.867 3.960 -0.001 0.000 0.517 39 G C -1.315 173.584 174.900 -0.002 0.000 1.256 39 G CA -0.931 44.175 45.100 0.009 0.000 1.027 39 G HN 0.466 nan 8.290 nan 0.000 0.491 40 K N 0.818 121.164 120.400 -0.090 0.000 2.249 40 K HA 0.490 4.810 4.320 -0.001 0.000 0.280 40 K C -0.552 175.884 176.600 -0.274 0.000 1.033 40 K CA -0.286 55.956 56.287 -0.075 0.000 0.946 40 K CB 0.583 33.059 32.500 -0.040 0.000 1.005 40 K HN 0.532 nan 8.250 nan 0.000 0.469 41 H N 0.530 119.624 119.070 0.039 0.000 2.667 41 H HA 0.162 4.717 4.556 -0.001 0.000 0.353 41 H C 0.159 175.549 175.328 0.104 0.000 1.072 41 H CA -0.852 55.241 56.048 0.074 0.000 1.214 41 H CB 1.917 31.713 29.762 0.057 0.000 1.600 41 H HN 0.851 nan 8.280 nan 0.000 0.527 42 G N 1.521 110.464 108.800 0.237 0.000 2.491 42 G HA2 0.210 4.170 3.960 -0.001 0.000 0.238 42 G HA3 0.210 4.170 3.960 -0.001 0.000 0.238 42 G C -1.033 173.951 174.900 0.141 0.000 1.277 42 G CA 0.165 45.360 45.100 0.158 0.000 0.851 42 G HN 0.396 nan 8.290 nan 0.000 0.573 43 F N 1.932 121.579 119.950 -0.505 0.000 2.653 43 F HA 0.513 5.040 4.527 -0.001 0.000 0.327 43 F C -0.777 174.675 175.800 -0.580 0.000 1.195 43 F CA -0.932 56.842 58.000 -0.376 0.000 0.993 43 F CB 1.190 40.114 39.000 -0.125 0.000 1.259 43 F HN 0.667 nan 8.300 nan 0.000 0.478 44 H N 2.747 121.670 119.070 -0.246 0.000 3.016 44 H HA 0.641 5.196 4.556 -0.001 0.000 0.362 44 H C -1.294 173.896 175.328 -0.231 0.000 1.233 44 H CA -1.362 54.525 56.048 -0.268 0.000 1.124 44 H CB 1.813 31.326 29.762 -0.415 0.000 1.850 44 H HN 0.273 nan 8.280 nan 0.000 0.549 45 V N 2.620 122.508 119.914 -0.043 0.000 2.455 45 V HA 0.094 4.214 4.120 -0.001 0.000 0.273 45 V C 0.271 176.423 176.094 0.096 0.000 1.045 45 V CA -0.151 62.157 62.300 0.013 0.000 0.976 45 V CB -0.198 31.633 31.823 0.013 0.000 0.993 45 V HN 0.693 nan 8.190 nan 0.000 0.475 46 H N 2.803 121.857 119.070 -0.026 0.000 2.525 46 H HA 0.238 4.793 4.556 -0.001 0.000 0.340 46 H C 0.824 176.081 175.328 -0.118 0.000 1.168 46 H CA -0.500 55.547 56.048 -0.001 0.000 1.247 46 H CB 2.360 32.144 29.762 0.037 0.000 1.568 46 H HN 0.739 nan 8.280 nan 0.000 0.536 47 E N 1.800 121.920 120.200 -0.135 0.000 2.072 47 E HA -0.092 4.257 4.350 -0.001 0.000 0.191 47 E C -0.480 175.839 176.600 -0.469 0.000 0.985 47 E CA 0.982 57.132 56.400 -0.418 0.000 0.801 47 E CB 0.305 29.527 29.700 -0.796 0.000 0.750 47 E HN 0.237 nan 8.360 nan 0.000 0.452 48 F N -0.565 119.399 119.950 0.024 0.000 2.469 48 F HA 0.415 4.942 4.527 -0.000 0.000 0.332 48 F C 0.910 176.696 175.800 -0.023 0.000 1.103 48 F CA -1.010 56.985 58.000 -0.009 0.000 0.979 48 F CB 1.801 40.808 39.000 0.011 0.000 1.137 48 F HN -0.145 nan 8.300 nan 0.000 0.463 49 G N 1.434 110.323 108.800 0.149 0.000 3.455 49 G HA2 0.105 4.064 3.960 -0.001 0.000 0.250 49 G HA3 0.105 4.064 3.960 -0.001 0.000 0.250 49 G C -0.719 174.216 174.900 0.058 0.000 1.071 49 G CA -0.090 45.046 45.100 0.061 0.000 1.812 49 G HN 0.492 nan 8.290 nan 0.000 0.643 50 D N 0.206 120.656 120.400 0.083 0.000 2.462 50 D HA 0.097 4.737 4.640 -0.001 0.000 0.245 50 D C 0.025 176.341 176.300 0.028 0.000 1.122 50 D CA -0.583 53.442 54.000 0.042 0.000 0.864 50 D CB 0.568 41.386 40.800 0.030 0.000 1.098 50 D HN 0.231 nan 8.370 nan 0.000 0.541 51 N N 2.542 121.246 118.700 0.006 0.000 2.273 51 N HA -0.045 4.694 4.740 -0.001 0.000 0.231 51 N C 0.976 176.482 175.510 -0.007 0.000 1.134 51 N CA 0.044 53.093 53.050 -0.003 0.000 0.856 51 N CB 0.487 38.969 38.487 -0.009 0.000 1.068 51 N HN 0.383 nan 8.380 nan 0.000 0.510 52 T N -2.374 112.175 114.554 -0.008 0.000 3.035 52 T HA -0.048 4.302 4.350 -0.001 0.000 0.268 52 T C 0.812 175.506 174.700 -0.009 0.000 1.109 52 T CA 0.717 62.810 62.100 -0.013 0.000 1.119 52 T CB -0.061 68.794 68.868 -0.021 0.000 0.900 52 T HN 0.063 nan 8.240 nan 0.000 0.503 53 N N 0.783 119.481 118.700 -0.004 0.000 2.703 53 N HA 0.408 5.147 4.740 -0.001 0.000 0.283 53 N C 0.716 176.226 175.510 -0.000 0.000 1.851 53 N CA 0.510 53.559 53.050 -0.001 0.000 0.826 53 N CB 0.396 38.885 38.487 0.004 0.000 1.239 53 N HN 0.508 nan 8.380 nan 0.000 0.495 54 G N 0.774 109.571 108.800 -0.006 0.000 2.594 54 G HA2 -0.368 3.592 3.960 -0.001 0.000 0.297 54 G HA3 -0.368 3.592 3.960 -0.001 0.000 0.297 54 G C 1.038 175.927 174.900 -0.018 0.000 1.273 54 G CA 0.344 45.436 45.100 -0.013 0.000 0.974 54 G HN 0.503 nan 8.290 nan 0.000 0.552 55 c N 0.308 118.888 118.600 -0.032 0.000 2.539 55 c HA 0.247 4.817 4.570 -0.001 0.000 0.268 55 c C 3.061 177.132 174.090 -0.032 0.000 1.395 55 c CA 1.460 57.754 56.329 -0.058 0.000 1.757 55 c CB -1.324 41.124 42.510 -0.104 0.000 1.851 55 c HN 0.805 nan 8.230 nan 0.000 0.545 56 T N 1.638 116.193 114.554 0.002 0.000 2.788 56 T HA -0.135 4.215 4.350 -0.001 0.000 0.268 56 T C 1.900 176.641 174.700 0.069 0.000 1.044 56 T CA 2.014 64.136 62.100 0.037 0.000 1.139 56 T CB -0.282 68.606 68.868 0.034 0.000 0.867 56 T HN 0.750 nan 8.240 nan 0.000 0.454 57 S N 1.345 117.079 115.700 0.057 0.000 2.603 57 S HA 0.264 4.733 4.470 -0.001 0.000 0.229 57 S C 2.104 176.801 174.600 0.161 0.000 0.972 57 S CA 0.424 58.674 58.200 0.083 0.000 0.935 57 S CB -0.324 62.896 63.200 0.033 0.000 0.769 57 S HN 0.473 nan 8.310 nan 0.000 0.536 58 A N 1.474 124.379 122.820 0.141 0.000 2.172 58 A HA 0.476 4.796 4.320 -0.001 0.000 0.216 58 A C 1.628 179.391 177.584 0.298 0.000 1.154 58 A CA 0.712 52.862 52.037 0.188 0.000 0.701 58 A CB -1.310 17.716 19.000 0.044 0.000 0.789 58 A HN 1.389 nan 8.150 nan 0.000 0.465 59 G N -1.995 106.997 108.800 0.321 0.000 2.598 59 G HA2 0.184 4.144 3.960 -0.001 0.000 0.244 59 G HA3 0.184 4.144 3.960 -0.001 0.000 0.244 59 G C 0.539 175.595 174.900 0.260 0.000 1.302 59 G CA -0.205 45.072 45.100 0.294 0.000 0.903 59 G HN 1.424 nan 8.290 nan 0.000 0.575 60 G N -2.004 106.834 108.800 0.064 0.000 2.532 60 G HA2 0.602 4.562 3.960 -0.001 0.000 0.291 60 G HA3 0.602 4.562 3.960 -0.001 0.000 0.291 60 G C 0.048 174.818 174.900 -0.216 0.000 1.349 60 G CA -0.053 45.012 45.100 -0.058 0.000 1.038 60 G HN 0.909 nan 8.290 nan 0.000 0.518 61 H N -1.053 117.683 119.070 -0.556 0.000 2.897 61 H HA 0.014 4.569 4.556 -0.001 0.000 0.347 61 H C -0.309 174.805 175.328 -0.357 0.000 1.068 61 H CA -0.315 55.388 56.048 -0.575 0.000 1.426 61 H CB 1.024 30.498 29.762 -0.480 0.000 1.410 61 H HN 0.303 nan 8.280 nan 0.000 0.597 62 F N 3.202 123.016 119.950 -0.225 0.000 2.541 62 F HA -0.051 4.475 4.527 -0.001 0.000 0.378 62 F C 0.418 176.114 175.800 -0.173 0.000 1.068 62 F CA -0.128 57.749 58.000 -0.205 0.000 1.199 62 F CB 0.219 39.136 39.000 -0.139 0.000 1.091 62 F HN 0.526 nan 8.300 nan 0.000 0.555 63 N N 7.915 126.274 118.700 -0.569 0.000 2.664 63 N HA 0.259 4.999 4.740 -0.001 0.000 0.287 63 N C -2.032 173.167 175.510 -0.517 0.000 1.869 63 N CA -1.484 51.281 53.050 -0.474 0.000 0.832 63 N CB 0.408 38.666 38.487 -0.382 0.000 1.293 63 N HN 0.271 nan 8.380 nan 0.000 0.498 64 P HA -0.064 nan 4.420 nan 0.000 0.225 64 P C 0.216 177.119 177.300 -0.662 0.000 1.148 64 P CA 1.102 63.769 63.100 -0.722 0.000 0.779 64 P CB 0.227 31.375 31.700 -0.920 0.000 0.780 65 H N -1.160 117.792 119.070 -0.196 0.000 2.586 65 H HA 0.277 4.833 4.556 -0.001 0.000 0.273 65 H C 1.263 176.549 175.328 -0.069 0.000 0.997 65 H CA 0.647 56.631 56.048 -0.107 0.000 1.177 65 H CB -0.011 29.696 29.762 -0.091 0.000 1.471 65 H HN 0.159 nan 8.280 nan 0.000 0.538 66 G N 2.117 110.906 108.800 -0.019 0.000 2.246 66 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.273 66 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.273 66 G C 0.116 175.043 174.900 0.044 0.000 1.055 66 G CA 0.054 45.156 45.100 0.003 0.000 0.851 66 G HN 0.130 nan 8.290 nan 0.000 0.500 67 K N 0.087 120.537 120.400 0.084 0.000 2.132 67 K HA 0.497 4.816 4.320 -0.001 0.000 0.241 67 K C 0.864 177.510 176.600 0.077 0.000 1.000 67 K CA -0.611 55.713 56.287 0.061 0.000 0.911 67 K CB 0.952 33.471 32.500 0.032 0.000 1.093 67 K HN 0.528 nan 8.250 nan 0.000 0.460 68 E N 0.441 120.616 120.200 -0.041 0.000 2.369 68 E HA 0.025 4.374 4.350 -0.001 0.000 0.255 68 E C -0.404 175.894 176.600 -0.504 0.000 1.172 68 E CA -0.358 55.973 56.400 -0.116 0.000 0.932 68 E CB 0.342 29.997 29.700 -0.074 0.000 1.040 68 E HN 0.346 nan 8.360 nan 0.000 0.454 69 H N -0.626 118.045 119.070 -0.665 0.000 2.848 69 H HA 0.333 4.889 4.556 -0.001 0.000 0.341 69 H C -0.061 175.077 175.328 -0.317 0.000 1.060 69 H CA 0.974 56.582 56.048 -0.734 0.000 1.444 69 H CB 0.506 30.077 29.762 -0.318 0.000 1.446 69 H HN 0.502 nan 8.280 nan 0.000 0.583 70 G N 1.826 110.111 108.800 -0.859 0.000 2.782 70 G HA2 0.593 4.553 3.960 -0.001 0.000 0.304 70 G HA3 0.593 4.553 3.960 -0.001 0.000 0.304 70 G C -1.304 173.345 174.900 -0.418 0.000 1.315 70 G CA -0.401 44.426 45.100 -0.456 0.000 0.791 70 G HN 0.870 nan 8.290 nan 0.000 0.519 71 A N -0.126 122.584 122.820 -0.184 0.000 2.286 71 A HA 0.732 5.051 4.320 -0.001 0.000 0.286 71 A C -1.185 176.356 177.584 -0.071 0.000 1.097 71 A CA -1.124 50.859 52.037 -0.091 0.000 0.821 71 A CB 0.849 19.826 19.000 -0.038 0.000 1.076 71 A HN 0.308 nan 8.150 nan 0.000 0.490 72 P HA -0.183 nan 4.420 nan 0.000 0.218 72 P C 1.019 178.312 177.300 -0.012 0.000 1.148 72 P CA 1.571 64.669 63.100 -0.003 0.000 0.822 72 P CB 0.074 31.793 31.700 0.032 0.000 0.784 73 E N -0.525 119.667 120.200 -0.013 0.000 2.482 73 E HA -0.054 4.296 4.350 -0.001 0.000 0.196 73 E C -0.183 176.401 176.600 -0.027 0.000 1.047 73 E CA 0.560 56.952 56.400 -0.014 0.000 0.869 73 E CB -0.683 29.012 29.700 -0.008 0.000 0.836 73 E HN 0.217 nan 8.360 nan 0.000 0.520 74 D N 1.742 122.116 120.400 -0.042 0.000 2.313 74 D HA 0.010 4.649 4.640 -0.001 0.000 0.247 74 D C 0.976 177.244 176.300 -0.054 0.000 1.094 74 D CA -0.294 53.675 54.000 -0.052 0.000 0.925 74 D CB 1.433 42.188 40.800 -0.074 0.000 1.188 74 D HN -0.017 nan 8.370 nan 0.000 0.430 75 E N 1.123 121.292 120.200 -0.051 0.000 2.072 75 E HA -0.172 4.177 4.350 -0.001 0.000 0.190 75 E C 0.134 176.697 176.600 -0.063 0.000 0.982 75 E CA 0.521 56.888 56.400 -0.055 0.000 0.803 75 E CB 0.123 29.793 29.700 -0.049 0.000 0.755 75 E HN 0.269 nan 8.360 nan 0.000 0.453 76 N N 1.210 119.869 118.700 -0.068 0.000 2.807 76 N HA 0.018 4.758 4.740 -0.001 0.000 0.259 76 N C -1.116 174.317 175.510 -0.128 0.000 1.149 76 N CA -0.133 52.870 53.050 -0.079 0.000 1.042 76 N CB -0.234 38.212 38.487 -0.068 0.000 1.367 76 N HN 0.125 nan 8.380 nan 0.000 0.516 77 R N 0.562 120.985 120.500 -0.128 0.000 2.739 77 R HA 0.408 4.748 4.340 -0.001 0.000 0.271 77 R C -0.887 175.355 176.300 -0.097 0.000 1.010 77 R CA -0.850 55.131 56.100 -0.199 0.000 0.897 77 R CB 0.875 31.083 30.300 -0.155 0.000 1.236 77 R HN 0.308 nan 8.270 nan 0.000 0.466 78 H N 0.185 119.218 119.070 -0.061 0.000 2.790 78 H HA 0.144 4.699 4.556 -0.001 0.000 0.358 78 H C 1.133 176.435 175.328 -0.042 0.000 1.103 78 H CA 0.153 56.176 56.048 -0.043 0.000 1.426 78 H CB 1.376 31.152 29.762 0.023 0.000 1.424 78 H HN 0.841 nan 8.280 nan 0.000 0.599 79 A N 2.901 125.749 122.820 0.048 0.000 1.978 79 A HA -0.156 4.164 4.320 -0.001 0.000 0.220 79 A C 2.425 180.074 177.584 0.108 0.000 1.170 79 A CA 1.667 53.726 52.037 0.037 0.000 0.636 79 A CB -0.919 18.026 19.000 -0.090 0.000 0.810 79 A HN 0.888 nan 8.150 nan 0.000 0.448 80 G N -0.803 108.078 108.800 0.134 0.000 2.848 80 G HA2 0.118 4.078 3.960 -0.001 0.000 0.208 80 G HA3 0.118 4.078 3.960 -0.001 0.000 0.208 80 G C -0.318 174.638 174.900 0.092 0.000 1.152 80 G CA 0.104 45.282 45.100 0.129 0.000 0.789 80 G HN 0.354 nan 8.290 nan 0.000 0.531 81 D N 0.804 121.270 120.400 0.110 0.000 2.402 81 D HA 0.208 4.848 4.640 -0.001 0.000 0.235 81 D C 1.070 177.438 176.300 0.114 0.000 1.226 81 D CA 0.007 54.084 54.000 0.127 0.000 0.918 81 D CB 1.193 41.972 40.800 -0.035 0.000 1.043 81 D HN 0.119 nan 8.370 nan 0.000 0.506 82 L N 1.376 122.691 121.223 0.153 0.000 2.700 82 L HA 0.241 4.580 4.340 -0.001 0.000 0.234 82 L C 1.576 178.555 176.870 0.181 0.000 1.156 82 L CA -0.239 54.684 54.840 0.139 0.000 0.946 82 L CB -0.230 41.904 42.059 0.126 0.000 1.216 82 L HN 0.543 nan 8.230 nan 0.000 0.493 83 G N 1.027 109.941 108.800 0.191 0.000 2.514 83 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.265 83 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.265 83 G C -0.169 174.832 174.900 0.169 0.000 1.150 83 G CA -0.329 44.875 45.100 0.172 0.000 0.959 83 G HN 0.306 nan 8.290 nan 0.000 0.556 84 N N 0.154 118.934 118.700 0.133 0.000 2.335 84 N HA 0.588 5.327 4.740 -0.001 0.000 0.304 84 N C 0.134 175.684 175.510 0.068 0.000 1.135 84 N CA 0.218 53.334 53.050 0.111 0.000 0.817 84 N CB 2.338 40.873 38.487 0.080 0.000 1.294 84 N HN 1.192 nan 8.380 nan 0.000 0.497 85 V N -1.211 118.716 119.914 0.022 0.000 2.716 85 V HA 0.634 4.753 4.120 -0.001 0.000 0.304 85 V C -0.060 176.046 176.094 0.019 0.000 1.053 85 V CA -0.580 61.681 62.300 -0.066 0.000 0.984 85 V CB 1.451 33.124 31.823 -0.249 0.000 1.021 85 V HN 0.272 nan 8.190 nan 0.000 0.467 86 V N 3.514 123.429 119.914 0.002 0.000 2.326 86 V HA 0.719 4.839 4.120 -0.001 0.000 0.281 86 V C 0.664 176.776 176.094 0.030 0.000 1.015 86 V CA -0.095 62.224 62.300 0.032 0.000 0.823 86 V CB 0.796 32.628 31.823 0.015 0.000 1.009 86 V HN 1.312 nan 8.190 nan 0.000 0.436 87 A N 4.045 126.914 122.820 0.082 0.000 2.366 87 A HA 0.733 5.052 4.320 -0.001 0.000 0.272 87 A C 0.901 178.507 177.584 0.038 0.000 1.135 87 A CA 0.343 52.410 52.037 0.049 0.000 0.804 87 A CB 0.527 19.572 19.000 0.074 0.000 1.064 87 A HN 0.987 nan 8.150 nan 0.000 0.499 88 G N 0.326 109.135 108.800 0.014 0.000 2.611 88 G HA2 0.315 4.274 3.960 -0.001 0.000 0.273 88 G HA3 0.315 4.274 3.960 -0.001 0.000 0.273 88 G C 0.693 175.603 174.900 0.017 0.000 1.305 88 G CA 0.344 45.451 45.100 0.012 0.000 1.010 88 G HN 0.823 nan 8.290 nan 0.000 0.509 89 E N -0.254 119.954 120.200 0.013 0.000 2.267 89 E HA -0.170 4.179 4.350 -0.001 0.000 0.197 89 E C 1.785 178.391 176.600 0.010 0.000 0.998 89 E CA 1.709 58.117 56.400 0.013 0.000 0.830 89 E CB -0.038 29.667 29.700 0.009 0.000 0.751 89 E HN 0.534 nan 8.360 nan 0.000 0.491 90 D N -1.352 119.051 120.400 0.004 0.000 2.328 90 D HA 0.068 4.707 4.640 -0.001 0.000 0.226 90 D C 1.191 177.488 176.300 -0.005 0.000 1.066 90 D CA 0.715 54.714 54.000 -0.001 0.000 0.861 90 D CB -0.259 40.539 40.800 -0.004 0.000 0.912 90 D HN 0.254 nan 8.370 nan 0.000 0.521 91 G N 0.289 109.088 108.800 -0.002 0.000 2.143 91 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.249 91 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.249 91 G C -0.027 174.852 174.900 -0.034 0.000 0.981 91 G CA 0.165 45.257 45.100 -0.013 0.000 0.665 91 G HN 0.474 nan 8.290 nan 0.000 0.528 92 K N 0.232 120.616 120.400 -0.027 0.000 2.244 92 K HA 0.730 5.050 4.320 -0.001 0.000 0.260 92 K C -0.058 176.517 176.600 -0.041 0.000 0.951 92 K CA -0.027 56.236 56.287 -0.040 0.000 0.826 92 K CB 2.215 34.696 32.500 -0.031 0.000 1.108 92 K HN 0.500 nan 8.250 nan 0.000 0.433 93 A N 2.455 125.236 122.820 -0.065 0.000 2.330 93 A HA 0.614 4.934 4.320 -0.001 0.000 0.327 93 A C -0.744 176.787 177.584 -0.089 0.000 1.155 93 A CA -0.701 51.292 52.037 -0.074 0.000 0.803 93 A CB 1.133 20.071 19.000 -0.103 0.000 1.208 93 A HN 0.427 nan 8.150 nan 0.000 0.477 94 V N 3.614 123.484 119.914 -0.074 0.000 2.448 94 V HA 0.428 4.548 4.120 -0.001 0.000 0.295 94 V C -0.217 175.828 176.094 -0.081 0.000 1.025 94 V CA -0.366 61.893 62.300 -0.068 0.000 0.859 94 V CB 1.454 33.254 31.823 -0.038 0.000 0.988 94 V HN 0.840 nan 8.190 nan 0.000 0.431 95 I N 4.274 124.786 120.570 -0.097 0.000 2.460 95 I HA 0.610 4.780 4.170 -0.001 0.000 0.298 95 I C -0.511 175.595 176.117 -0.019 0.000 0.989 95 I CA -0.230 61.021 61.300 -0.081 0.000 1.173 95 I CB 1.578 39.489 38.000 -0.148 0.000 1.338 95 I HN 0.736 nan 8.210 nan 0.000 0.456 96 N N 7.968 126.668 118.700 0.001 0.000 2.701 96 N HA 0.340 5.079 4.740 -0.001 0.000 0.258 96 N C -1.866 173.661 175.510 0.027 0.000 1.262 96 N CA -0.421 52.640 53.050 0.018 0.000 0.780 96 N CB 0.904 39.397 38.487 0.010 0.000 1.380 96 N HN 0.694 nan 8.380 nan 0.000 0.548 97 M N 2.004 121.630 119.600 0.044 0.000 2.327 97 M HA 0.476 4.955 4.480 -0.001 0.000 0.298 97 M C -1.356 174.974 176.300 0.050 0.000 1.065 97 M CA -0.567 54.765 55.300 0.053 0.000 0.916 97 M CB 1.498 34.147 32.600 0.082 0.000 1.630 97 M HN 0.110 nan 8.290 nan 0.000 0.442 98 K N 2.997 123.420 120.400 0.039 0.000 2.235 98 K HA 0.453 4.773 4.320 -0.001 0.000 0.266 98 K C -1.641 174.980 176.600 0.034 0.000 0.980 98 K CA -0.640 55.666 56.287 0.032 0.000 0.849 98 K CB 1.629 34.142 32.500 0.021 0.000 1.098 98 K HN 0.554 nan 8.250 nan 0.000 0.445 99 D N 1.277 121.698 120.400 0.036 0.000 2.646 99 D HA 0.102 4.742 4.640 -0.001 0.000 0.245 99 D C 0.387 176.705 176.300 0.029 0.000 1.099 99 D CA -0.653 53.369 54.000 0.036 0.000 0.849 99 D CB 1.212 42.042 40.800 0.049 0.000 1.448 99 D HN 0.486 nan 8.370 nan 0.000 0.489 100 K N 2.849 123.263 120.400 0.023 0.000 2.379 100 K HA 0.148 4.468 4.320 -0.001 0.000 0.194 100 K C 0.777 177.391 176.600 0.024 0.000 1.031 100 K CA 0.294 56.591 56.287 0.018 0.000 1.037 100 K CB 0.327 32.831 32.500 0.005 0.000 0.824 100 K HN 0.394 nan 8.250 nan 0.000 0.516 101 L N 1.340 122.583 121.223 0.034 0.000 2.408 101 L HA 0.165 4.504 4.340 -0.001 0.000 0.215 101 L C 0.486 177.409 176.870 0.087 0.000 1.081 101 L CA -0.294 54.578 54.840 0.052 0.000 0.840 101 L CB 0.550 42.637 42.059 0.047 0.000 1.002 101 L HN -0.094 nan 8.230 nan 0.000 0.468 102 V N 2.313 122.276 119.914 0.081 0.000 2.599 102 V HA 0.030 4.149 4.120 -0.001 0.000 0.300 102 V C 0.176 176.316 176.094 0.078 0.000 1.034 102 V CA 0.429 62.784 62.300 0.093 0.000 1.115 102 V CB 0.433 32.295 31.823 0.066 0.000 0.934 102 V HN 0.150 nan 8.190 nan 0.000 0.485 103 K N 4.951 125.406 120.400 0.091 0.000 2.385 103 K HA 0.577 4.897 4.320 -0.001 0.000 0.248 103 K C -0.230 176.396 176.600 0.043 0.000 0.955 103 K CA -0.657 55.670 56.287 0.067 0.000 0.816 103 K CB 2.459 35.012 32.500 0.088 0.000 1.250 103 K HN 0.434 nan 8.250 nan 0.000 0.434 104 L N 0.271 121.509 121.223 0.026 0.000 2.959 104 L HA 0.204 4.544 4.340 -0.001 0.000 0.259 104 L C 0.422 177.302 176.870 0.016 0.000 1.185 104 L CA -0.021 54.826 54.840 0.011 0.000 0.998 104 L CB 0.967 43.026 42.059 0.000 0.000 1.337 104 L HN 0.625 nan 8.230 nan 0.000 0.555 105 T N -1.055 113.514 114.554 0.027 0.000 2.769 105 T HA 0.625 4.975 4.350 -0.001 0.000 0.306 105 T C -0.359 174.365 174.700 0.041 0.000 1.400 105 T CA 0.405 62.522 62.100 0.028 0.000 1.007 105 T CB 1.752 70.635 68.868 0.025 0.000 1.392 105 T HN 0.402 nan 8.240 nan 0.000 0.500 106 G N 2.516 111.340 108.800 0.040 0.000 2.725 106 G HA2 -0.103 3.857 3.960 -0.001 0.000 0.220 106 G HA3 -0.103 3.857 3.960 -0.001 0.000 0.220 106 G C -2.027 172.910 174.900 0.062 0.000 1.357 106 G CA -0.068 45.062 45.100 0.049 0.000 0.866 106 G HN 0.685 nan 8.290 nan 0.000 0.548 107 P HA 0.074 nan 4.420 nan 0.000 0.220 107 P C 0.648 178.024 177.300 0.127 0.000 1.148 107 P CA 1.684 64.832 63.100 0.079 0.000 0.803 107 P CB 0.043 31.783 31.700 0.067 0.000 0.782 108 D N -1.047 119.444 120.400 0.151 0.000 2.388 108 D HA 0.056 4.696 4.640 -0.001 0.000 0.221 108 D C 0.420 176.878 176.300 0.262 0.000 1.133 108 D CA 0.084 54.243 54.000 0.264 0.000 0.831 108 D CB -0.306 40.623 40.800 0.215 0.000 0.962 108 D HN 0.012 nan 8.370 nan 0.000 0.502 109 S N 0.319 116.091 115.700 0.122 0.000 2.558 109 S HA 0.047 4.516 4.470 -0.001 0.000 0.288 109 S C 1.398 175.949 174.600 -0.082 0.000 1.318 109 S CA -0.369 57.853 58.200 0.037 0.000 1.056 109 S CB 0.855 64.060 63.200 0.009 0.000 0.853 109 S HN 0.148 nan 8.310 nan 0.000 0.505 110 V N 4.061 123.914 119.914 -0.101 0.000 3.621 110 V HA 0.408 4.528 4.120 -0.001 0.000 0.285 110 V C 0.550 176.549 176.094 -0.159 0.000 1.346 110 V CA -0.383 61.783 62.300 -0.223 0.000 1.104 110 V CB -0.489 31.249 31.823 -0.142 0.000 0.913 110 V HN 0.696 nan 8.190 nan 0.000 0.432 111 I N 2.982 123.495 120.570 -0.096 0.000 2.752 111 I HA 0.316 4.486 4.170 -0.001 0.000 0.289 111 I C 1.672 177.740 176.117 -0.083 0.000 1.197 111 I CA 1.808 63.068 61.300 -0.066 0.000 1.432 111 I CB -0.367 37.613 38.000 -0.033 0.000 1.359 111 I HN 0.576 nan 8.210 nan 0.000 0.571 112 G N 6.045 114.806 108.800 -0.065 0.000 2.162 112 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.260 112 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.260 112 G C 0.685 175.543 174.900 -0.070 0.000 0.976 112 G CA 0.086 45.154 45.100 -0.054 0.000 0.655 112 G HN 0.615 nan 8.290 nan 0.000 0.533 113 R N -0.717 119.709 120.500 -0.124 0.000 2.603 113 R HA 0.743 5.082 4.340 -0.001 0.000 0.225 113 R C -0.330 175.918 176.300 -0.087 0.000 1.300 113 R CA -0.169 55.841 56.100 -0.149 0.000 1.075 113 R CB 0.463 30.560 30.300 -0.338 0.000 1.663 113 R HN 0.130 nan 8.270 nan 0.000 0.546 114 T N 1.054 115.568 114.554 -0.067 0.000 2.876 114 T HA 0.433 4.783 4.350 -0.001 0.000 0.289 114 T C -0.628 174.040 174.700 -0.054 0.000 1.014 114 T CA -0.675 61.400 62.100 -0.043 0.000 0.986 114 T CB 1.255 70.112 68.868 -0.018 0.000 1.021 114 T HN 0.182 nan 8.240 nan 0.000 0.458 115 L N 2.687 123.859 121.223 -0.085 0.000 2.307 115 L HA 0.735 5.074 4.340 -0.001 0.000 0.282 115 L C -0.620 176.170 176.870 -0.134 0.000 1.051 115 L CA -0.912 53.840 54.840 -0.147 0.000 0.804 115 L CB 1.418 43.387 42.059 -0.150 0.000 1.197 115 L HN 0.297 nan 8.230 nan 0.000 0.431 116 V N 3.685 123.495 119.914 -0.174 0.000 2.656 116 V HA 0.426 4.546 4.120 -0.001 0.000 0.307 116 V C -0.408 175.646 176.094 -0.068 0.000 1.051 116 V CA -0.712 61.452 62.300 -0.226 0.000 0.893 116 V CB 2.601 34.089 31.823 -0.558 0.000 0.999 116 V HN 0.457 nan 8.190 nan 0.000 0.426 117 V N 4.602 124.496 119.914 -0.033 0.000 2.513 117 V HA 0.594 4.713 4.120 -0.001 0.000 0.299 117 V C -0.507 175.539 176.094 -0.080 0.000 1.035 117 V CA -0.228 62.125 62.300 0.088 0.000 0.889 117 V CB 1.489 33.380 31.823 0.112 0.000 0.988 117 V HN 0.910 nan 8.190 nan 0.000 0.440 118 H N 3.847 123.010 119.070 0.155 0.000 2.595 118 H HA 0.384 4.940 4.556 -0.001 0.000 0.346 118 H C 0.838 176.316 175.328 0.249 0.000 1.181 118 H CA -0.344 55.810 56.048 0.176 0.000 1.242 118 H CB 2.339 32.226 29.762 0.208 0.000 1.652 118 H HN 0.470 nan 8.280 nan 0.000 0.548 119 V N 0.750 120.854 119.914 0.317 0.000 2.287 119 V HA -0.189 3.931 4.120 -0.001 0.000 0.248 119 V C 0.575 176.813 176.094 0.240 0.000 1.053 119 V CA 1.802 64.260 62.300 0.263 0.000 1.027 119 V CB -0.230 31.688 31.823 0.159 0.000 0.646 119 V HN 0.674 nan 8.190 nan 0.000 0.447 120 D N -1.238 119.257 120.400 0.159 0.000 2.392 120 D HA 0.295 4.934 4.640 -0.001 0.000 0.246 120 D C -0.149 176.142 176.300 -0.015 0.000 1.013 120 D CA -0.587 53.418 54.000 0.009 0.000 0.993 120 D CB 1.165 41.965 40.800 -0.000 0.000 1.219 120 D HN 0.310 nan 8.370 nan 0.000 0.538 121 E N 0.620 120.771 120.200 -0.081 0.000 2.413 121 E HA -0.048 4.302 4.350 -0.001 0.000 0.263 121 E C -0.608 176.005 176.600 0.022 0.000 1.015 121 E CA -0.294 56.084 56.400 -0.036 0.000 0.916 121 E CB 0.625 30.296 29.700 -0.048 0.000 0.947 121 E HN 0.179 nan 8.360 nan 0.000 0.440 122 D N 3.270 123.720 120.400 0.083 0.000 2.325 122 D HA -0.029 4.611 4.640 -0.001 0.000 0.251 122 D C 0.086 176.465 176.300 0.132 0.000 1.196 122 D CA -0.435 53.653 54.000 0.147 0.000 0.866 122 D CB 0.955 41.938 40.800 0.304 0.000 1.101 122 D HN 0.504 nan 8.370 nan 0.000 0.476 123 D N 3.921 124.386 120.400 0.108 0.000 2.349 123 D HA -0.073 4.567 4.640 -0.001 0.000 0.224 123 D C 1.214 177.589 176.300 0.125 0.000 1.029 123 D CA -0.068 53.991 54.000 0.099 0.000 0.879 123 D CB -0.531 40.321 40.800 0.087 0.000 0.906 123 D HN 0.577 nan 8.370 nan 0.000 0.528 124 L N -1.611 119.729 121.223 0.196 0.000 4.291 124 L HA -0.230 4.110 4.340 -0.001 0.000 0.413 124 L C 1.385 178.313 176.870 0.098 0.000 1.162 124 L CA 0.190 55.111 54.840 0.134 0.000 0.961 124 L CB -2.116 39.979 42.059 0.059 0.000 2.095 124 L HN 0.418 nan 8.230 nan 0.000 0.838 125 G N -0.444 108.479 108.800 0.206 0.000 2.176 125 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.253 125 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.253 125 G C 0.687 175.629 174.900 0.069 0.000 0.979 125 G CA 0.513 45.695 45.100 0.136 0.000 0.641 125 G HN 0.494 nan 8.290 nan 0.000 0.530 126 R N 0.042 120.583 120.500 0.068 0.000 2.472 126 R HA 0.329 4.669 4.340 -0.001 0.000 0.279 126 R C 2.320 178.651 176.300 0.052 0.000 0.953 126 R CA 0.524 56.650 56.100 0.043 0.000 1.088 126 R CB 0.392 30.710 30.300 0.030 0.000 1.197 126 R HN 0.274 nan 8.270 nan 0.000 0.536 127 G N -0.019 108.836 108.800 0.091 0.000 2.650 127 G HA2 0.075 4.034 3.960 -0.001 0.000 0.214 127 G HA3 0.075 4.034 3.960 -0.001 0.000 0.214 127 G C 1.001 175.937 174.900 0.059 0.000 1.136 127 G CA 0.519 45.701 45.100 0.137 0.000 0.789 127 G HN 0.399 nan 8.290 nan 0.000 0.536 128 G N -0.537 108.263 108.800 -0.001 0.000 2.136 128 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.242 128 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.242 128 G C 0.154 174.908 174.900 -0.244 0.000 0.989 128 G CA 0.234 45.262 45.100 -0.119 0.000 0.682 128 G HN 0.648 nan 8.290 nan 0.000 0.522 129 H N -0.694 118.372 119.070 -0.005 0.000 2.567 129 H HA 0.359 4.915 4.556 -0.001 0.000 0.345 129 H C 1.168 176.488 175.328 -0.014 0.000 1.169 129 H CA -0.052 55.991 56.048 -0.009 0.000 1.227 129 H CB 1.536 31.291 29.762 -0.012 0.000 1.607 129 H HN 0.288 nan 8.280 nan 0.000 0.534 130 E N 0.810 121.071 120.200 0.101 0.000 2.118 130 E HA -0.183 4.166 4.350 -0.001 0.000 0.195 130 E C 0.907 177.526 176.600 0.030 0.000 0.992 130 E CA 1.139 57.567 56.400 0.046 0.000 0.804 130 E CB 0.332 30.051 29.700 0.033 0.000 0.741 130 E HN 0.452 nan 8.360 nan 0.000 0.458 131 Q N -0.145 119.674 119.800 0.033 0.000 2.451 131 Q HA 0.051 4.390 4.340 -0.001 0.000 0.206 131 Q C 2.026 177.999 176.000 -0.045 0.000 0.947 131 Q CA 0.340 56.126 55.803 -0.028 0.000 0.937 131 Q CB 0.591 29.293 28.738 -0.060 0.000 1.025 131 Q HN 0.188 nan 8.270 nan 0.000 0.511 132 S N 1.395 117.108 115.700 0.022 0.000 2.359 132 S HA -0.125 4.345 4.470 -0.001 0.000 0.224 132 S C 1.528 176.144 174.600 0.026 0.000 1.035 132 S CA 1.251 59.470 58.200 0.031 0.000 1.018 132 S CB -0.010 63.243 63.200 0.089 0.000 0.876 132 S HN 0.367 nan 8.310 nan 0.000 0.448 133 K N 0.322 120.737 120.400 0.024 0.000 2.505 133 K HA 0.256 4.576 4.320 -0.001 0.000 0.192 133 K C 1.126 177.744 176.600 0.030 0.000 1.025 133 K CA 0.270 56.579 56.287 0.037 0.000 1.086 133 K CB 0.013 32.522 32.500 0.015 0.000 0.840 133 K HN 0.414 nan 8.250 nan 0.000 0.514 134 I N -0.759 119.786 120.570 -0.042 0.000 3.136 134 I HA -0.084 4.086 4.170 -0.001 0.000 0.262 134 I C 1.859 177.788 176.117 -0.315 0.000 1.132 134 I CA 0.850 62.098 61.300 -0.086 0.000 1.450 134 I CB 0.452 38.389 38.000 -0.104 0.000 1.315 134 I HN 0.075 nan 8.210 nan 0.000 0.460 135 T N -3.063 111.190 114.554 -0.502 0.000 3.087 135 T HA 0.341 4.691 4.350 -0.001 0.000 0.283 135 T C 1.390 175.559 174.700 -0.886 0.000 0.956 135 T CA 0.472 62.105 62.100 -0.779 0.000 0.894 135 T CB 0.948 69.553 68.868 -0.438 0.000 1.160 135 T HN 0.465 nan 8.240 nan 0.000 0.532 136 G N 2.444 110.782 108.800 -0.769 0.000 2.148 136 G HA2 -0.349 3.610 3.960 -0.001 0.000 0.254 136 G HA3 -0.349 3.610 3.960 -0.001 0.000 0.254 136 G C 0.359 175.176 174.900 -0.138 0.000 0.981 136 G CA 0.414 45.333 45.100 -0.301 0.000 0.670 136 G HN 1.088 nan 8.290 nan 0.000 0.528 137 N N -1.729 116.869 118.700 -0.170 0.000 2.727 137 N HA -0.149 4.590 4.740 -0.001 0.000 0.249 137 N C 1.290 176.729 175.510 -0.120 0.000 1.048 137 N CA 2.053 55.018 53.050 -0.141 0.000 0.714 137 N CB -1.167 37.215 38.487 -0.175 0.000 0.959 137 N HN 1.673 nan 8.380 nan 0.000 0.544 138 A N -0.317 122.424 122.820 -0.131 0.000 2.251 138 A HA 0.537 4.856 4.320 -0.001 0.000 0.209 138 A C 1.704 179.298 177.584 0.017 0.000 1.187 138 A CA 1.171 53.152 52.037 -0.093 0.000 0.823 138 A CB -0.531 18.328 19.000 -0.235 0.000 0.846 138 A HN 1.504 nan 8.150 nan 0.000 0.486 139 G N -1.182 107.638 108.800 0.032 0.000 2.601 139 G HA2 0.131 4.090 3.960 -0.001 0.000 0.252 139 G HA3 0.131 4.090 3.960 -0.001 0.000 0.252 139 G C 0.642 175.696 174.900 0.258 0.000 1.294 139 G CA -0.206 44.958 45.100 0.107 0.000 0.912 139 G HN 1.418 nan 8.290 nan 0.000 0.574 140 G N -0.792 108.125 108.800 0.195 0.000 2.611 140 G HA2 0.532 4.492 3.960 -0.001 0.000 0.273 140 G HA3 0.532 4.492 3.960 -0.001 0.000 0.273 140 G C 0.109 175.109 174.900 0.166 0.000 1.305 140 G CA -0.174 45.028 45.100 0.170 0.000 1.010 140 G HN 0.756 nan 8.290 nan 0.000 0.509 141 R N 0.044 120.557 120.500 0.023 0.000 2.288 141 R HA 0.320 4.659 4.340 -0.001 0.000 0.326 141 R C 0.792 177.042 176.300 -0.084 0.000 0.959 141 R CA -0.539 55.478 56.100 -0.138 0.000 0.834 141 R CB 1.596 31.788 30.300 -0.179 0.000 1.157 141 R HN 0.356 nan 8.270 nan 0.000 0.470 142 L N 1.425 122.598 121.223 -0.083 0.000 2.131 142 L HA 0.197 4.537 4.340 -0.001 0.000 0.206 142 L C 0.762 177.592 176.870 -0.067 0.000 1.087 142 L CA 0.770 55.578 54.840 -0.053 0.000 0.767 142 L CB 0.111 42.140 42.059 -0.050 0.000 0.917 142 L HN 0.663 nan 8.230 nan 0.000 0.441 143 A N -1.376 121.391 122.820 -0.089 0.000 2.608 143 A HA 0.598 4.918 4.320 -0.001 0.000 0.292 143 A C -1.326 176.205 177.584 -0.088 0.000 1.066 143 A CA -0.530 51.464 52.037 -0.072 0.000 0.676 143 A CB 1.029 19.997 19.000 -0.053 0.000 1.277 143 A HN 0.203 nan 8.150 nan 0.000 0.413 144 c N -0.848 117.709 118.600 -0.072 0.000 3.311 144 c HA 1.051 5.621 4.570 -0.001 0.000 0.325 144 c C 0.067 174.127 174.090 -0.050 0.000 1.352 144 c CA -0.029 56.252 56.329 -0.080 0.000 1.308 144 c CB 1.214 43.649 42.510 -0.124 0.000 1.619 144 c HN 2.509 nan 8.230 nan 0.000 0.469 145 G N -0.003 108.769 108.800 -0.046 0.000 2.698 145 G HA2 0.636 4.596 3.960 -0.001 0.000 0.293 145 G HA3 0.636 4.596 3.960 -0.001 0.000 0.293 145 G C -1.557 173.320 174.900 -0.037 0.000 1.437 145 G CA -0.533 44.546 45.100 -0.036 0.000 0.852 145 G HN 1.280 nan 8.290 nan 0.000 0.499 146 V N 1.268 121.163 119.914 -0.032 0.000 2.583 146 V HA 0.270 4.390 4.120 -0.001 0.000 0.287 146 V C 0.552 176.623 176.094 -0.039 0.000 1.051 146 V CA -0.274 62.007 62.300 -0.032 0.000 1.010 146 V CB 1.219 33.029 31.823 -0.022 0.000 0.988 146 V HN 0.528 nan 8.190 nan 0.000 0.478 147 I N 4.391 124.933 120.570 -0.047 0.000 2.379 147 I HA 0.437 4.606 4.170 -0.001 0.000 0.290 147 I C 0.945 177.039 176.117 -0.038 0.000 1.063 147 I CA 0.556 61.827 61.300 -0.048 0.000 1.351 147 I CB 0.604 38.568 38.000 -0.059 0.000 1.410 147 I HN 0.745 nan 8.210 nan 0.000 0.505 148 G N 6.527 115.308 108.800 -0.033 0.000 2.473 148 G HA2 0.681 4.640 3.960 -0.001 0.000 0.321 148 G HA3 0.681 4.640 3.960 -0.001 0.000 0.321 148 G C -0.498 174.400 174.900 -0.004 0.000 1.200 148 G CA -0.806 44.282 45.100 -0.019 0.000 0.963 148 G HN 0.462 nan 8.290 nan 0.000 0.483 149 I N 0.846 121.420 120.570 0.008 0.000 2.588 149 I HA 0.266 4.435 4.170 -0.001 0.000 0.283 149 I C 0.941 177.080 176.117 0.037 0.000 1.119 149 I CA 0.442 61.760 61.300 0.029 0.000 1.419 149 I CB 1.347 39.362 38.000 0.026 0.000 1.394 149 I HN 0.398 nan 8.210 nan 0.000 0.562 150 T N 5.197 119.792 114.554 0.069 0.000 2.831 150 T HA 0.429 4.779 4.350 -0.001 0.000 0.287 150 T C -0.430 174.305 174.700 0.059 0.000 1.070 150 T CA -0.904 61.236 62.100 0.067 0.000 1.010 150 T CB 1.301 70.225 68.868 0.092 0.000 1.264 150 T HN 0.648 nan 8.240 nan 0.000 0.532 151 K N 0.000 120.411 120.400 0.019 0.000 2.780 151 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 151 K CA 0.000 56.257 56.287 -0.050 0.000 0.838 151 K CB 0.000 32.473 32.500 -0.046 0.000 1.064 151 K HN 0.000 nan 8.250 nan 0.000 0.543