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 3g6n_1_A DATA FIRST_RESID -3 DATA SEQUENCE GSHMMITMDD IIREGNPTLR EVAKEVSLPL SEEDISLGKE MLEFLKNSQD DATA SEQUENCE PIKAEELHLR GGVGLAAPQL DISKRIIAVH VPSXXXXXXX XSLSTVMYNP DATA SEQUENCE KILSHSVQDA CLGEGEGCLS VDREVPGYVV RHAKITVSYY DMNGEKHKIR DATA SEQUENCE LKNYESIVVQ HEIDHINGVM FYDHINDQNP FALKEGVLVI E 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 -3 G HA2 0.000 nan 3.960 nan 0.000 0.244 -3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -3 G C 0.000 174.896 174.900 -0.007 0.000 0.946 -3 G CA 0.000 45.110 45.100 0.016 0.000 0.502 -2 S N -0.476 115.227 115.700 0.005 0.000 2.618 -2 S HA 0.952 5.422 4.470 0.000 0.000 0.277 -2 S C -0.787 173.834 174.600 0.036 0.000 1.138 -2 S CA -0.505 57.665 58.200 -0.050 0.000 0.844 -2 S CB 2.371 65.540 63.200 -0.053 0.000 1.127 -2 S HN 2.413 nan 8.310 nan 0.000 0.474 -1 H N -1.201 117.877 119.070 0.013 0.000 3.005 -1 H HA 0.584 5.140 4.556 0.000 0.000 0.311 -1 H C -1.408 173.929 175.328 0.015 0.000 1.366 -1 H CA -1.090 54.968 56.048 0.016 0.000 1.210 -1 H CB 0.187 29.960 29.762 0.019 0.000 1.894 -1 H HN 0.631 nan 8.280 nan 0.000 0.520 0 M N 1.615 121.358 119.600 0.238 0.000 2.368 0 M HA 0.423 4.903 4.480 0.000 0.000 0.311 0 M C -0.473 175.974 176.300 0.245 0.000 1.168 0 M CA -0.452 54.945 55.300 0.161 0.000 1.044 0 M CB 1.392 34.043 32.600 0.085 0.000 1.506 0 M HN 0.760 nan 8.290 nan 0.000 0.475 1 M N 1.367 121.059 119.600 0.153 0.000 2.326 1 M HA 0.488 4.968 4.480 0.000 0.000 0.306 1 M C -0.922 175.428 176.300 0.083 0.000 1.054 1 M CA -0.506 54.879 55.300 0.142 0.000 0.922 1 M CB 2.233 34.921 32.600 0.148 0.000 1.632 1 M HN 0.514 nan 8.290 nan 0.000 0.436 2 I N 2.078 122.690 120.570 0.071 0.000 2.496 2 I HA 0.139 4.309 4.170 0.000 0.000 0.285 2 I C 0.475 176.617 176.117 0.042 0.000 1.080 2 I CA 0.288 61.571 61.300 -0.028 0.000 1.404 2 I CB 1.149 39.016 38.000 -0.222 0.000 1.403 2 I HN 0.568 nan 8.210 nan 0.000 0.539 3 T N 5.691 120.243 114.554 -0.003 0.000 2.932 3 T HA 0.269 4.619 4.350 0.000 0.000 0.289 3 T C 1.138 175.851 174.700 0.021 0.000 1.039 3 T CA -0.802 61.336 62.100 0.063 0.000 1.024 3 T CB 1.229 70.131 68.868 0.057 0.000 1.090 3 T HN 0.426 nan 8.240 nan 0.000 0.496 4 M N 1.535 121.193 119.600 0.097 0.000 2.260 4 M HA -0.060 4.420 4.480 0.000 0.000 0.261 4 M C 1.255 177.566 176.300 0.018 0.000 1.066 4 M CA 1.388 56.732 55.300 0.074 0.000 1.082 4 M CB -0.952 31.718 32.600 0.118 0.000 1.388 4 M HN 0.602 nan 8.290 nan 0.000 0.419 5 D N 0.146 120.556 120.400 0.017 0.000 2.347 5 D HA -0.076 4.564 4.640 0.000 0.000 0.215 5 D C 1.190 177.478 176.300 -0.021 0.000 0.976 5 D CA 0.640 54.643 54.000 0.004 0.000 0.884 5 D CB -0.061 40.747 40.800 0.014 0.000 0.915 5 D HN 0.384 nan 8.370 nan 0.000 0.526 6 D N 0.225 120.597 120.400 -0.048 0.000 2.347 6 D HA 0.038 4.678 4.640 0.000 0.000 0.213 6 D C 0.777 177.019 176.300 -0.097 0.000 0.985 6 D CA 0.156 54.113 54.000 -0.072 0.000 0.879 6 D CB 0.985 41.727 40.800 -0.096 0.000 0.919 6 D HN 0.273 nan 8.370 nan 0.000 0.526 7 I N 3.290 123.798 120.570 -0.104 0.000 2.301 7 I HA 0.139 4.309 4.170 0.000 0.000 0.292 7 I C 0.994 177.084 176.117 -0.046 0.000 1.046 7 I CA -0.612 60.626 61.300 -0.104 0.000 1.282 7 I CB 0.695 38.626 38.000 -0.114 0.000 1.409 7 I HN -0.140 nan 8.210 nan 0.000 0.484 8 I N 4.404 124.949 120.570 -0.042 0.000 2.938 8 I HA 0.323 4.493 4.170 0.000 0.000 0.285 8 I C 0.121 176.245 176.117 0.010 0.000 1.182 8 I CA -0.423 60.868 61.300 -0.014 0.000 1.388 8 I CB 0.376 38.367 38.000 -0.016 0.000 1.390 8 I HN 0.475 nan 8.210 nan 0.000 0.600 9 R N 2.528 123.044 120.500 0.026 0.000 2.787 9 R HA 0.297 4.637 4.340 0.000 0.000 0.271 9 R C -0.557 175.781 176.300 0.064 0.000 0.993 9 R CA -0.980 55.151 56.100 0.051 0.000 0.993 9 R CB 0.991 31.318 30.300 0.045 0.000 1.155 9 R HN 0.847 nan 8.270 nan 0.000 0.486 10 E N 0.217 120.475 120.200 0.097 0.000 2.608 10 E HA 0.001 4.351 4.350 0.000 0.000 0.259 10 E C 0.382 177.022 176.600 0.067 0.000 0.951 10 E CA 1.335 57.803 56.400 0.113 0.000 0.945 10 E CB 0.095 29.887 29.700 0.154 0.000 0.916 10 E HN 0.755 nan 8.360 nan 0.000 0.477 11 G N 4.084 112.920 108.800 0.060 0.000 2.391 11 G HA2 -0.262 3.698 3.960 0.000 0.000 0.204 11 G HA3 -0.262 3.698 3.960 0.000 0.000 0.204 11 G C 0.168 175.084 174.900 0.027 0.000 1.012 11 G CA -0.025 45.096 45.100 0.034 0.000 0.651 11 G HN 0.681 nan 8.290 nan 0.000 0.494 12 N N 2.533 121.251 118.700 0.029 0.000 2.452 12 N HA 0.263 5.003 4.740 0.000 0.000 0.266 12 N C -0.381 175.140 175.510 0.019 0.000 1.175 12 N CA -0.936 52.125 53.050 0.019 0.000 0.945 12 N CB 1.821 40.318 38.487 0.015 0.000 1.063 12 N HN 0.183 nan 8.380 nan 0.000 0.472 13 P HA -0.127 nan 4.420 nan 0.000 0.218 13 P C 0.924 178.230 177.300 0.010 0.000 1.146 13 P CA 1.260 64.367 63.100 0.011 0.000 0.813 13 P CB 0.142 31.846 31.700 0.007 0.000 0.778 14 T N 0.728 115.287 114.554 0.008 0.000 2.803 14 T HA -0.095 4.256 4.350 0.000 0.000 0.269 14 T C 1.847 176.554 174.700 0.012 0.000 1.052 14 T CA 0.921 63.024 62.100 0.006 0.000 1.136 14 T CB -0.691 68.177 68.868 -0.001 0.000 0.864 14 T HN 0.145 nan 8.240 nan 0.000 0.467 15 L N 0.154 121.390 121.223 0.021 0.000 2.362 15 L HA 0.027 4.367 4.340 0.000 0.000 0.219 15 L C 2.412 179.303 176.870 0.035 0.000 1.134 15 L CA 0.735 55.600 54.840 0.042 0.000 0.807 15 L CB -0.169 41.927 42.059 0.061 0.000 0.927 15 L HN 0.021 nan 8.230 nan 0.000 0.447 16 R N -0.133 120.376 120.500 0.016 0.000 2.362 16 R HA 0.199 4.539 4.340 0.000 0.000 0.227 16 R C 0.023 176.322 176.300 -0.002 0.000 0.905 16 R CA 0.094 56.194 56.100 -0.001 0.000 1.067 16 R CB 0.082 30.380 30.300 -0.004 0.000 1.078 16 R HN 0.419 nan 8.270 nan 0.000 0.516 17 E N 0.714 120.917 120.200 0.006 0.000 2.313 17 E HA 0.211 4.561 4.350 0.000 0.000 0.272 17 E C -0.474 176.132 176.600 0.009 0.000 1.038 17 E CA -0.569 55.834 56.400 0.006 0.000 0.863 17 E CB 2.066 31.771 29.700 0.007 0.000 1.060 17 E HN -0.259 nan 8.360 nan 0.000 0.402 18 V N 2.627 122.546 119.914 0.008 0.000 2.439 18 V HA 0.162 4.282 4.120 0.000 0.000 0.271 18 V C 0.533 176.638 176.094 0.018 0.000 1.040 18 V CA -0.290 62.017 62.300 0.013 0.000 1.002 18 V CB 0.441 32.270 31.823 0.011 0.000 1.000 18 V HN 0.768 nan 8.190 nan 0.000 0.477 19 A N 7.093 129.928 122.820 0.024 0.000 2.448 19 A HA 0.360 4.680 4.320 0.000 0.000 0.239 19 A C 0.468 178.070 177.584 0.031 0.000 1.080 19 A CA -0.285 51.767 52.037 0.027 0.000 0.779 19 A CB 0.200 19.218 19.000 0.030 0.000 1.026 19 A HN 0.709 nan 8.150 nan 0.000 0.499 20 K N 1.269 121.688 120.400 0.032 0.000 2.174 20 K HA 0.254 4.574 4.320 0.000 0.000 0.275 20 K C -0.179 176.450 176.600 0.048 0.000 1.015 20 K CA -0.396 55.912 56.287 0.035 0.000 0.933 20 K CB 1.082 33.600 32.500 0.029 0.000 1.025 20 K HN 0.757 nan 8.250 nan 0.000 0.463 21 E N 1.458 121.688 120.200 0.049 0.000 2.384 21 E HA 0.038 4.388 4.350 0.000 0.000 0.266 21 E C -0.410 176.226 176.600 0.059 0.000 1.012 21 E CA -0.228 56.209 56.400 0.063 0.000 0.901 21 E CB 0.631 30.364 29.700 0.055 0.000 0.967 21 E HN 0.361 nan 8.360 nan 0.000 0.435 22 V N 1.595 121.558 119.914 0.080 0.000 2.743 22 V HA 0.530 4.650 4.120 0.000 0.000 0.301 22 V C 0.198 176.302 176.094 0.018 0.000 1.057 22 V CA -0.776 61.563 62.300 0.065 0.000 1.006 22 V CB 1.899 33.795 31.823 0.122 0.000 1.024 22 V HN 0.554 nan 8.190 nan 0.000 0.473 23 S N 3.190 118.883 115.700 -0.011 0.000 2.584 23 S HA 0.687 5.157 4.470 0.000 0.000 0.273 23 S C -0.343 174.195 174.600 -0.104 0.000 1.311 23 S CA -0.442 57.728 58.200 -0.050 0.000 1.034 23 S CB 0.497 63.674 63.200 -0.039 0.000 0.939 23 S HN 0.660 nan 8.310 nan 0.000 0.513 24 L N 3.899 125.036 121.223 -0.142 0.000 2.346 24 L HA 0.518 4.858 4.340 0.000 0.000 0.274 24 L C -1.690 175.096 176.870 -0.140 0.000 1.007 24 L CA -1.810 52.909 54.840 -0.201 0.000 0.818 24 L CB 1.391 43.246 42.059 -0.341 0.000 1.284 24 L HN 0.507 nan 8.230 nan 0.000 0.424 25 P HA 0.191 nan 4.420 nan 0.000 0.272 25 P C -0.695 176.518 177.300 -0.144 0.000 1.223 25 P CA -0.503 62.511 63.100 -0.144 0.000 0.784 25 P CB 0.800 32.440 31.700 -0.101 0.000 0.923 26 L N 1.417 122.528 121.223 -0.186 0.000 2.525 26 L HA 0.028 4.368 4.340 0.000 0.000 0.278 26 L C 1.545 178.340 176.870 -0.124 0.000 1.218 26 L CA -0.151 54.569 54.840 -0.199 0.000 0.878 26 L CB -0.000 41.850 42.059 -0.348 0.000 1.127 26 L HN 0.597 nan 8.230 nan 0.000 0.492 27 S N 1.798 117.446 115.700 -0.085 0.000 2.617 27 S HA 0.091 4.561 4.470 0.000 0.000 0.259 27 S C 0.771 175.348 174.600 -0.038 0.000 1.301 27 S CA -0.676 57.496 58.200 -0.047 0.000 0.984 27 S CB 1.328 64.514 63.200 -0.023 0.000 0.954 27 S HN 0.625 nan 8.310 nan 0.000 0.572 28 E N 0.179 120.369 120.200 -0.017 0.000 2.299 28 E HA -0.069 4.281 4.350 0.000 0.000 0.193 28 E C 1.834 178.445 176.600 0.017 0.000 0.998 28 E CA 0.509 56.907 56.400 -0.002 0.000 0.851 28 E CB -0.153 29.549 29.700 0.003 0.000 0.795 28 E HN 0.889 nan 8.360 nan 0.000 0.492 29 E N 0.901 121.112 120.200 0.018 0.000 2.072 29 E HA -0.189 4.161 4.350 0.000 0.000 0.191 29 E C 1.078 177.712 176.600 0.056 0.000 0.985 29 E CA 1.215 57.635 56.400 0.032 0.000 0.801 29 E CB 0.199 29.914 29.700 0.026 0.000 0.750 29 E HN 0.052 nan 8.360 nan 0.000 0.452 30 D N 0.338 120.773 120.400 0.058 0.000 2.149 30 D HA -0.079 4.561 4.640 0.000 0.000 0.201 30 D C 2.010 178.424 176.300 0.189 0.000 0.972 30 D CA 0.733 54.811 54.000 0.130 0.000 0.835 30 D CB -0.065 40.794 40.800 0.098 0.000 0.966 30 D HN 0.305 nan 8.370 nan 0.000 0.476 31 I N 0.323 120.934 120.570 0.068 0.000 2.252 31 I HA -0.208 3.962 4.170 0.000 0.000 0.245 31 I C 2.256 178.449 176.117 0.126 0.000 1.102 31 I CA 0.733 62.085 61.300 0.087 0.000 1.385 31 I CB -0.085 37.919 38.000 0.006 0.000 1.064 31 I HN -0.118 nan 8.210 nan 0.000 0.414 32 S N 0.743 116.494 115.700 0.086 0.000 2.383 32 S HA -0.136 4.334 4.470 0.000 0.000 0.227 32 S C 1.897 176.543 174.600 0.077 0.000 1.026 32 S CA 1.032 59.276 58.200 0.074 0.000 0.981 32 S CB -0.285 62.953 63.200 0.063 0.000 0.818 32 S HN 0.280 nan 8.310 nan 0.000 0.472 33 L N 1.947 123.224 121.223 0.090 0.000 2.083 33 L HA 0.022 4.362 4.340 0.000 0.000 0.209 33 L C 2.182 179.090 176.870 0.063 0.000 1.083 33 L CA 1.952 56.833 54.840 0.068 0.000 0.752 33 L CB -1.268 40.834 42.059 0.072 0.000 0.899 33 L HN 0.296 nan 8.230 nan 0.000 0.433 34 G N -0.773 108.101 108.800 0.124 0.000 2.421 34 G HA2 -0.259 3.701 3.960 0.000 0.000 0.216 34 G HA3 -0.259 3.701 3.960 0.000 0.000 0.216 34 G C 1.655 176.590 174.900 0.058 0.000 1.171 34 G CA 0.767 45.917 45.100 0.084 0.000 0.775 34 G HN 0.412 nan 8.290 nan 0.000 0.543 35 K N 0.198 120.641 120.400 0.072 0.000 2.152 35 K HA -0.094 4.226 4.320 0.000 0.000 0.206 35 K C 2.319 178.912 176.600 -0.012 0.000 1.048 35 K CA 1.253 57.555 56.287 0.024 0.000 0.933 35 K CB -0.095 32.413 32.500 0.013 0.000 0.721 35 K HN 0.461 nan 8.250 nan 0.000 0.447 36 E N 0.818 121.019 120.200 0.002 0.000 2.072 36 E HA -0.132 4.218 4.350 0.000 0.000 0.190 36 E C 2.000 178.618 176.600 0.030 0.000 0.982 36 E CA 0.883 57.283 56.400 0.001 0.000 0.803 36 E CB 0.095 29.805 29.700 0.016 0.000 0.755 36 E HN 0.229 nan 8.360 nan 0.000 0.453 37 M N 0.388 120.001 119.600 0.021 0.000 2.175 37 M HA -0.131 4.349 4.480 0.000 0.000 0.264 37 M C 2.386 178.739 176.300 0.088 0.000 1.063 37 M CA 1.076 56.399 55.300 0.038 0.000 1.119 37 M CB -0.063 32.530 32.600 -0.013 0.000 1.377 37 M HN 0.230 nan 8.290 nan 0.000 0.415 38 L N -0.111 121.132 121.223 0.033 0.000 2.109 38 L HA -0.172 4.168 4.340 0.000 0.000 0.207 38 L C 2.428 179.276 176.870 -0.037 0.000 1.086 38 L CA 1.336 56.178 54.840 0.004 0.000 0.760 38 L CB -0.355 41.698 42.059 -0.009 0.000 0.910 38 L HN 0.387 nan 8.230 nan 0.000 0.437 39 E N -0.353 119.832 120.200 -0.026 0.000 2.153 39 E HA -0.284 4.066 4.350 0.000 0.000 0.194 39 E C 2.066 178.654 176.600 -0.021 0.000 0.988 39 E CA 1.194 57.558 56.400 -0.061 0.000 0.811 39 E CB -0.105 29.542 29.700 -0.087 0.000 0.746 39 E HN 0.434 nan 8.360 nan 0.000 0.466 40 F N 1.441 121.343 119.950 -0.081 0.000 2.051 40 F HA -0.203 4.324 4.527 0.000 0.000 0.296 40 F C 2.002 177.765 175.800 -0.061 0.000 1.122 40 F CA 1.508 59.475 58.000 -0.056 0.000 1.201 40 F CB -0.506 38.471 39.000 -0.038 0.000 0.978 40 F HN -0.036 nan 8.300 nan 0.000 0.472 41 L N 0.262 121.389 121.223 -0.160 0.000 2.013 41 L HA -0.291 4.049 4.340 0.000 0.000 0.212 41 L C 2.522 179.220 176.870 -0.287 0.000 1.073 41 L CA 1.964 56.663 54.840 -0.234 0.000 0.753 41 L CB -0.817 41.242 42.059 0.000 0.000 0.890 41 L HN 0.146 nan 8.230 nan 0.000 0.432 42 K N -0.324 119.865 120.400 -0.353 0.000 2.057 42 K HA -0.138 4.182 4.320 0.000 0.000 0.207 42 K C 1.948 178.397 176.600 -0.252 0.000 1.049 42 K CA 1.371 57.405 56.287 -0.422 0.000 0.931 42 K CB -0.220 32.004 32.500 -0.461 0.000 0.714 42 K HN 0.275 nan 8.250 nan 0.000 0.440 43 N N 0.680 119.236 118.700 -0.240 0.000 2.166 43 N HA -0.123 4.617 4.740 0.000 0.000 0.186 43 N C 1.802 177.175 175.510 -0.228 0.000 1.019 43 N CA 1.640 54.575 53.050 -0.192 0.000 0.856 43 N CB -0.256 38.146 38.487 -0.142 0.000 0.993 43 N HN 0.214 nan 8.380 nan 0.000 0.426 44 S N -0.029 115.444 115.700 -0.378 0.000 2.481 44 S HA -0.033 4.438 4.470 0.000 0.000 0.231 44 S C 1.469 175.956 174.600 -0.189 0.000 0.996 44 S CA 0.635 58.619 58.200 -0.359 0.000 0.942 44 S CB -0.093 62.728 63.200 -0.631 0.000 0.768 44 S HN 0.319 nan 8.310 nan 0.000 0.520 45 Q N 0.721 120.434 119.800 -0.145 0.000 2.247 45 Q HA 0.250 4.590 4.340 0.000 0.000 0.204 45 Q C -0.421 175.553 176.000 -0.043 0.000 0.872 45 Q CA -0.048 55.720 55.803 -0.059 0.000 0.951 45 Q CB 0.382 29.126 28.738 0.011 0.000 1.099 45 Q HN 0.549 nan 8.270 nan 0.000 0.501 46 D N 0.431 120.792 120.400 -0.065 0.000 2.349 46 D HA 0.125 4.765 4.640 0.000 0.000 0.232 46 D C -2.113 174.162 176.300 -0.042 0.000 1.071 46 D CA -2.204 51.769 54.000 -0.046 0.000 0.832 46 D CB 1.881 42.648 40.800 -0.054 0.000 1.086 46 D HN -0.155 nan 8.370 nan 0.000 0.504 47 P HA -0.185 nan 4.420 nan 0.000 0.214 47 P C 1.754 179.040 177.300 -0.023 0.000 1.172 47 P CA 1.148 64.235 63.100 -0.021 0.000 0.925 47 P CB 0.335 32.027 31.700 -0.013 0.000 0.793 48 I N -1.032 119.524 120.570 -0.023 0.000 2.118 48 I HA -0.307 3.863 4.170 0.000 0.000 0.241 48 I C 2.349 178.443 176.117 -0.039 0.000 1.070 48 I CA 1.834 63.118 61.300 -0.026 0.000 1.327 48 I CB -0.582 37.405 38.000 -0.022 0.000 1.034 48 I HN -0.033 nan 8.210 nan 0.000 0.405 49 K N 0.805 121.179 120.400 -0.044 0.000 2.002 49 K HA -0.138 4.182 4.320 0.000 0.000 0.209 49 K C 2.307 178.868 176.600 -0.065 0.000 1.048 49 K CA 1.538 57.792 56.287 -0.054 0.000 0.930 49 K CB -0.362 32.104 32.500 -0.057 0.000 0.714 49 K HN 0.302 nan 8.250 nan 0.000 0.438 50 A N 1.655 124.436 122.820 -0.064 0.000 1.917 50 A HA -0.279 4.041 4.320 0.000 0.000 0.219 50 A C 1.939 179.504 177.584 -0.031 0.000 1.182 50 A CA 1.918 53.920 52.037 -0.059 0.000 0.633 50 A CB -0.521 18.442 19.000 -0.061 0.000 0.819 50 A HN 0.359 nan 8.150 nan 0.000 0.448 51 E N -0.674 119.509 120.200 -0.029 0.000 2.028 51 E HA -0.155 4.195 4.350 0.000 0.000 0.191 51 E C 2.073 178.597 176.600 -0.126 0.000 0.988 51 E CA 1.107 57.502 56.400 -0.008 0.000 0.799 51 E CB -0.146 29.556 29.700 0.003 0.000 0.755 51 E HN 0.540 nan 8.360 nan 0.000 0.447 52 E N 0.505 120.611 120.200 -0.157 0.000 2.153 52 E HA -0.127 4.223 4.350 0.000 0.000 0.194 52 E C 1.938 178.306 176.600 -0.386 0.000 0.988 52 E CA 0.799 57.047 56.400 -0.254 0.000 0.811 52 E CB 0.030 29.652 29.700 -0.130 0.000 0.746 52 E HN 0.320 nan 8.360 nan 0.000 0.466 53 L N 0.526 121.611 121.223 -0.230 0.000 2.611 53 L HA 0.077 4.417 4.340 0.000 0.000 0.229 53 L C -0.306 176.531 176.870 -0.056 0.000 1.137 53 L CA -0.187 54.570 54.840 -0.139 0.000 0.901 53 L CB -0.399 41.640 42.059 -0.034 0.000 1.098 53 L HN 0.103 nan 8.230 nan 0.000 0.456 54 H N 0.573 119.661 119.070 0.030 0.000 2.604 54 H HA -0.125 4.431 4.556 0.000 0.000 0.324 54 H C -0.409 174.952 175.328 0.054 0.000 1.068 54 H CA 0.614 56.683 56.048 0.035 0.000 1.091 54 H CB -1.651 28.133 29.762 0.036 0.000 1.611 54 H HN 0.280 nan 8.280 nan 0.000 0.387 55 L N 0.472 121.771 121.223 0.127 0.000 2.342 55 L HA 0.490 4.830 4.340 0.000 0.000 0.271 55 L C 1.018 177.923 176.870 0.058 0.000 1.008 55 L CA -0.817 54.085 54.840 0.104 0.000 0.818 55 L CB 2.477 44.538 42.059 0.004 0.000 1.296 55 L HN 0.166 nan 8.230 nan 0.000 0.427 56 R N 1.182 121.736 120.500 0.089 0.000 2.265 56 R HA 0.431 4.771 4.340 0.000 0.000 0.319 56 R C 0.097 176.400 176.300 0.005 0.000 1.006 56 R CA -0.441 55.697 56.100 0.062 0.000 0.880 56 R CB 1.333 31.694 30.300 0.101 0.000 1.077 56 R HN 0.826 nan 8.270 nan 0.000 0.454 57 G N 1.915 110.699 108.800 -0.026 0.000 2.321 57 G HA2 0.325 4.285 3.960 0.000 0.000 0.237 57 G HA3 0.325 4.285 3.960 0.000 0.000 0.237 57 G C -0.297 174.586 174.900 -0.029 0.000 1.282 57 G CA 0.108 45.172 45.100 -0.061 0.000 0.886 57 G HN 0.768 nan 8.290 nan 0.000 0.528 58 G N -0.797 107.968 108.800 -0.058 0.000 2.690 58 G HA2 0.594 4.554 3.960 0.000 0.000 0.293 58 G HA3 0.594 4.554 3.960 0.000 0.000 0.293 58 G C 0.262 175.162 174.900 0.001 0.000 1.399 58 G CA 0.155 45.256 45.100 0.003 0.000 0.890 58 G HN 1.365 nan 8.290 nan 0.000 0.485 59 V N -2.019 117.893 119.914 -0.002 0.000 3.556 59 V HA 0.694 4.814 4.120 0.000 0.000 0.287 59 V C 0.759 176.835 176.094 -0.029 0.000 1.422 59 V CA 0.630 62.925 62.300 -0.008 0.000 1.038 59 V CB 0.301 32.099 31.823 -0.041 0.000 0.850 59 V HN 1.309 nan 8.190 nan 0.000 0.437 60 G N 0.256 109.043 108.800 -0.022 0.000 2.718 60 G HA2 0.682 4.642 3.960 0.000 0.000 0.295 60 G HA3 0.682 4.642 3.960 0.000 0.000 0.295 60 G C -2.281 172.649 174.900 0.050 0.000 1.421 60 G CA -0.637 44.457 45.100 -0.010 0.000 0.902 60 G HN 0.291 nan 8.290 nan 0.000 0.501 61 L N 0.485 121.737 121.223 0.049 0.000 2.506 61 L HA 0.911 5.251 4.340 0.000 0.000 0.257 61 L C -0.571 176.289 176.870 -0.017 0.000 0.964 61 L CA -0.589 54.269 54.840 0.030 0.000 0.836 61 L CB 2.104 44.196 42.059 0.055 0.000 1.384 61 L HN 1.198 nan 8.230 nan 0.000 0.410 62 A N 2.544 125.316 122.820 -0.080 0.000 2.365 62 A HA 0.789 5.109 4.320 0.000 0.000 0.318 62 A C 0.735 178.249 177.584 -0.117 0.000 1.091 62 A CA -0.042 51.946 52.037 -0.081 0.000 0.763 62 A CB 1.499 20.470 19.000 -0.048 0.000 1.248 62 A HN 1.319 nan 8.150 nan 0.000 0.442 63 A N 2.408 125.180 122.820 -0.080 0.000 1.948 63 A HA -0.037 4.283 4.320 0.000 0.000 0.220 63 A C -0.481 177.059 177.584 -0.075 0.000 1.177 63 A CA 2.353 54.348 52.037 -0.070 0.000 0.636 63 A CB -1.562 17.416 19.000 -0.037 0.000 0.815 63 A HN 0.584 nan 8.150 nan 0.000 0.449 64 P HA -0.162 nan 4.420 nan 0.000 0.219 64 P C 1.304 178.544 177.300 -0.100 0.000 1.146 64 P CA 1.329 64.391 63.100 -0.062 0.000 0.808 64 P CB -0.096 31.586 31.700 -0.031 0.000 0.779 65 Q N -1.152 118.543 119.800 -0.174 0.000 2.364 65 Q HA -0.014 4.326 4.340 0.000 0.000 0.207 65 Q C 1.353 177.275 176.000 -0.130 0.000 0.970 65 Q CA 0.756 56.452 55.803 -0.179 0.000 0.888 65 Q CB -0.317 28.269 28.738 -0.252 0.000 0.951 65 Q HN 0.333 nan 8.270 nan 0.000 0.469 66 L N -0.201 120.951 121.223 -0.119 0.000 2.700 66 L HA 0.115 4.455 4.340 0.000 0.000 0.234 66 L C -0.154 176.676 176.870 -0.066 0.000 1.156 66 L CA -0.144 54.633 54.840 -0.105 0.000 0.946 66 L CB 0.346 42.338 42.059 -0.111 0.000 1.216 66 L HN 0.139 nan 8.230 nan 0.000 0.493 67 D N 0.724 121.090 120.400 -0.055 0.000 3.017 67 D HA -0.206 4.434 4.640 0.000 0.000 0.220 67 D C -0.189 176.097 176.300 -0.024 0.000 1.141 67 D CA 0.719 54.700 54.000 -0.033 0.000 0.848 67 D CB -0.947 39.837 40.800 -0.027 0.000 1.102 67 D HN 0.272 nan 8.370 nan 0.000 0.427 68 I N 0.831 121.385 120.570 -0.027 0.000 2.405 68 I HA 0.131 4.301 4.170 0.000 0.000 0.280 68 I C 0.656 176.769 176.117 -0.007 0.000 1.027 68 I CA -0.537 60.755 61.300 -0.013 0.000 1.161 68 I CB 1.610 39.603 38.000 -0.012 0.000 1.300 68 I HN -0.061 nan 8.210 nan 0.000 0.463 69 S N 6.649 122.349 115.700 0.001 0.000 3.988 69 S HA 0.147 4.617 4.470 0.000 0.000 0.180 69 S C 0.066 174.676 174.600 0.018 0.000 1.242 69 S CA 0.095 58.299 58.200 0.008 0.000 0.947 69 S CB -0.768 62.437 63.200 0.009 0.000 1.519 69 S HN 0.435 nan 8.310 nan 0.000 0.439 70 K N 1.290 121.701 120.400 0.020 0.000 2.375 70 K HA 0.375 4.695 4.320 0.000 0.000 0.249 70 K C -0.366 176.256 176.600 0.036 0.000 0.942 70 K CA -0.885 55.424 56.287 0.036 0.000 0.806 70 K CB 1.461 33.990 32.500 0.049 0.000 1.227 70 K HN 0.172 nan 8.250 nan 0.000 0.430 71 R N 2.479 123.012 120.500 0.055 0.000 3.688 71 R HA 0.239 4.579 4.340 0.000 0.000 0.194 71 R C -0.398 175.925 176.300 0.038 0.000 1.677 71 R CA 0.242 56.374 56.100 0.054 0.000 1.351 71 R CB -0.722 29.623 30.300 0.076 0.000 1.338 71 R HN 0.364 nan 8.270 nan 0.000 0.731 72 I N 3.197 123.753 120.570 -0.023 0.000 2.533 72 I HA 0.464 4.634 4.170 0.000 0.000 0.290 72 I C -0.056 175.975 176.117 -0.143 0.000 1.056 72 I CA -1.116 60.094 61.300 -0.151 0.000 1.057 72 I CB 1.925 39.824 38.000 -0.169 0.000 1.240 72 I HN 0.297 nan 8.210 nan 0.000 0.423 73 I N 2.435 122.891 120.570 -0.191 0.000 2.969 73 I HA 0.999 5.169 4.170 0.000 0.000 0.307 73 I C -1.096 174.924 176.117 -0.162 0.000 1.149 73 I CA -0.686 60.538 61.300 -0.127 0.000 1.008 73 I CB 2.385 40.342 38.000 -0.073 0.000 1.232 73 I HN 0.569 nan 8.210 nan 0.000 0.435 74 A N 3.846 126.607 122.820 -0.098 0.000 2.414 74 A HA 0.877 5.197 4.320 0.000 0.000 0.306 74 A C -0.864 176.694 177.584 -0.044 0.000 1.054 74 A CA -0.525 51.465 52.037 -0.079 0.000 0.724 74 A CB 1.896 20.873 19.000 -0.038 0.000 1.267 74 A HN 1.454 nan 8.150 nan 0.000 0.418 75 V N -0.347 119.540 119.914 -0.045 0.000 2.760 75 V HA 0.790 4.910 4.120 0.000 0.000 0.309 75 V C -0.951 175.163 176.094 0.032 0.000 1.077 75 V CA -0.539 61.741 62.300 -0.034 0.000 0.910 75 V CB 1.604 33.367 31.823 -0.100 0.000 1.008 75 V HN 1.154 nan 8.190 nan 0.000 0.424 76 H N 2.726 121.759 119.070 -0.062 0.000 2.607 76 H HA 0.657 5.213 4.556 0.000 0.000 0.248 76 H C -1.323 173.984 175.328 -0.036 0.000 1.355 76 H CA -0.275 55.745 56.048 -0.046 0.000 1.524 76 H CB 1.214 30.951 29.762 -0.041 0.000 1.563 76 H HN 0.728 nan 8.280 nan 0.000 0.509 77 V N 6.220 125.988 119.914 -0.243 0.000 2.427 77 V HA 0.176 4.296 4.120 0.000 0.000 0.268 77 V C -1.468 174.483 176.094 -0.238 0.000 1.046 77 V CA -1.346 60.861 62.300 -0.155 0.000 0.970 77 V CB 1.329 33.094 31.823 -0.098 0.000 1.001 77 V HN 0.728 nan 8.190 nan 0.000 0.476 78 P HA -0.023 nan 4.420 nan 0.000 0.248 78 P C 0.414 177.660 177.300 -0.090 0.000 1.553 78 P CA 0.884 63.896 63.100 -0.147 0.000 0.901 78 P CB -0.001 31.670 31.700 -0.048 0.000 1.816 89 L N 3.772 124.940 121.223 -0.092 0.000 2.441 89 L HA 0.869 5.209 4.340 0.000 0.000 0.270 89 L C -0.827 175.988 176.870 -0.091 0.000 0.973 89 L CA 0.219 55.011 54.840 -0.080 0.000 0.842 89 L CB 1.834 43.843 42.059 -0.085 0.000 1.239 89 L HN 0.528 nan 8.230 nan 0.000 0.406 90 S N 3.494 119.177 115.700 -0.028 0.000 2.721 90 S HA 0.787 5.257 4.470 0.000 0.000 0.264 90 S C -0.843 173.783 174.600 0.043 0.000 1.161 90 S CA -0.020 58.220 58.200 0.067 0.000 1.113 90 S CB 0.602 63.922 63.200 0.199 0.000 1.079 90 S HN 0.943 nan 8.310 nan 0.000 0.479 91 T N 2.617 117.175 114.554 0.005 0.000 2.733 91 T HA 0.565 4.915 4.350 0.000 0.000 0.312 91 T C -1.778 172.892 174.700 -0.049 0.000 1.590 91 T CA -0.338 61.758 62.100 -0.007 0.000 1.005 91 T CB 1.196 70.049 68.868 -0.025 0.000 1.528 91 T HN 0.402 nan 8.240 nan 0.000 0.496 92 V N 3.207 123.110 119.914 -0.018 0.000 2.513 92 V HA 0.640 4.760 4.120 0.000 0.000 0.299 92 V C -0.207 175.813 176.094 -0.123 0.000 1.035 92 V CA -0.688 61.547 62.300 -0.107 0.000 0.889 92 V CB 1.611 33.390 31.823 -0.074 0.000 0.988 92 V HN 0.823 nan 8.190 nan 0.000 0.440 93 M N 4.670 124.101 119.600 -0.280 0.000 2.181 93 M HA 0.519 4.999 4.480 0.000 0.000 0.323 93 M C -1.663 174.549 176.300 -0.146 0.000 1.004 93 M CA -0.378 54.824 55.300 -0.164 0.000 0.941 93 M CB 1.791 34.127 32.600 -0.439 0.000 1.579 93 M HN 0.535 nan 8.290 nan 0.000 0.427 94 Y N 2.477 122.939 120.300 0.270 0.000 2.320 94 Y HA 0.295 4.845 4.550 0.000 0.000 0.334 94 Y C 0.639 176.702 175.900 0.272 0.000 1.055 94 Y CA -0.519 57.716 58.100 0.225 0.000 1.143 94 Y CB 0.889 39.479 38.460 0.217 0.000 1.193 94 Y HN 0.708 nan 8.280 nan 0.000 0.477 95 N N 1.642 120.519 118.700 0.295 0.000 2.688 95 N HA -0.148 4.592 4.740 0.000 0.000 0.258 95 N C -2.821 172.829 175.510 0.233 0.000 1.016 95 N CA 0.238 53.436 53.050 0.246 0.000 0.747 95 N CB -1.002 37.659 38.487 0.289 0.000 0.895 95 N HN 0.400 nan 8.380 nan 0.000 0.543 96 P HA 0.201 nan 4.420 nan 0.000 0.272 96 P C -0.070 177.302 177.300 0.120 0.000 1.223 96 P CA 0.314 63.508 63.100 0.157 0.000 0.784 96 P CB 1.220 32.954 31.700 0.056 0.000 0.923 97 K N 2.592 123.062 120.400 0.117 0.000 2.571 97 K HA 0.333 4.653 4.320 0.000 0.000 0.252 97 K C -0.985 175.662 176.600 0.079 0.000 0.956 97 K CA -0.664 55.676 56.287 0.088 0.000 0.822 97 K CB 1.610 34.160 32.500 0.084 0.000 1.286 97 K HN 0.411 nan 8.250 nan 0.000 0.439 98 I N 6.311 126.922 120.570 0.069 0.000 2.396 98 I HA 0.077 4.248 4.170 0.000 0.000 0.289 98 I C 1.558 177.709 176.117 0.057 0.000 1.056 98 I CA -0.205 61.135 61.300 0.067 0.000 1.365 98 I CB 0.761 38.806 38.000 0.074 0.000 1.407 98 I HN 0.503 nan 8.210 nan 0.000 0.509 99 L N 4.725 125.974 121.223 0.042 0.000 2.202 99 L HA 0.089 4.429 4.340 0.000 0.000 0.205 99 L C 0.911 177.778 176.870 -0.006 0.000 1.083 99 L CA 0.513 55.364 54.840 0.019 0.000 0.790 99 L CB -0.321 41.744 42.059 0.009 0.000 0.942 99 L HN 0.771 nan 8.230 nan 0.000 0.452 100 S N -1.342 114.349 115.700 -0.015 0.000 2.656 100 S HA 0.556 5.026 4.470 0.000 0.000 0.273 100 S C -1.114 173.444 174.600 -0.069 0.000 1.168 100 S CA -0.863 57.277 58.200 -0.099 0.000 0.817 100 S CB 2.347 65.478 63.200 -0.114 0.000 1.146 100 S HN 0.339 nan 8.310 nan 0.000 0.475 101 H N -1.163 117.816 119.070 -0.152 0.000 3.014 101 H HA 0.649 5.205 4.556 0.000 0.000 0.337 101 H C -0.814 174.431 175.328 -0.139 0.000 1.320 101 H CA -0.484 55.447 56.048 -0.196 0.000 1.128 101 H CB 0.835 30.291 29.762 -0.509 0.000 1.862 101 H HN 0.933 nan 8.280 nan 0.000 0.536 102 S N 0.095 115.850 115.700 0.091 0.000 2.614 102 S HA 0.223 4.693 4.470 0.000 0.000 0.265 102 S C 1.069 175.774 174.600 0.175 0.000 1.303 102 S CA -0.181 58.065 58.200 0.077 0.000 1.000 102 S CB 1.372 64.621 63.200 0.080 0.000 0.935 102 S HN 0.440 nan 8.310 nan 0.000 0.551 103 V N 0.470 120.445 119.914 0.103 0.000 2.407 103 V HA -0.019 4.101 4.120 0.000 0.000 0.245 103 V C 1.490 177.659 176.094 0.125 0.000 1.041 103 V CA 1.548 63.921 62.300 0.122 0.000 1.040 103 V CB -1.187 30.674 31.823 0.062 0.000 0.671 103 V HN 0.970 nan 8.190 nan 0.000 0.455 104 Q N 1.519 121.372 119.800 0.088 0.000 2.283 104 Q HA -0.045 4.295 4.340 0.000 0.000 0.301 104 Q C -0.710 175.339 176.000 0.081 0.000 1.063 104 Q CA 0.806 56.649 55.803 0.067 0.000 0.952 104 Q CB 0.165 28.931 28.738 0.047 0.000 1.166 104 Q HN 0.448 nan 8.270 nan 0.000 0.381 105 D N 1.610 122.038 120.400 0.046 0.000 2.326 105 D HA 0.810 5.450 4.640 0.000 0.000 0.248 105 D C -1.128 175.165 176.300 -0.012 0.000 1.001 105 D CA -0.132 53.877 54.000 0.015 0.000 0.961 105 D CB 1.705 42.498 40.800 -0.011 0.000 1.183 105 D HN 0.697 nan 8.370 nan 0.000 0.502 106 A N -0.322 122.475 122.820 -0.039 0.000 2.602 106 A HA 0.793 5.113 4.320 0.000 0.000 0.290 106 A C -1.104 176.436 177.584 -0.073 0.000 1.114 106 A CA -0.595 51.413 52.037 -0.048 0.000 0.683 106 A CB 1.133 20.120 19.000 -0.022 0.000 1.281 106 A HN 0.869 nan 8.150 nan 0.000 0.416 107 C N -0.727 118.522 119.300 -0.085 0.000 3.307 107 C HA 0.719 5.179 4.460 0.000 0.000 0.333 107 C C -1.237 173.711 174.990 -0.070 0.000 1.291 107 C CA -0.901 58.066 59.018 -0.085 0.000 1.273 107 C CB -0.024 27.634 27.740 -0.136 0.000 1.580 107 C HN 0.931 nan 8.230 nan 0.000 0.481 108 L N 2.820 124.039 121.223 -0.006 0.000 2.278 108 L HA 0.417 4.757 4.340 0.000 0.000 0.287 108 L C 1.682 178.582 176.870 0.050 0.000 1.072 108 L CA 0.599 55.458 54.840 0.032 0.000 0.819 108 L CB 1.205 43.312 42.059 0.080 0.000 1.176 108 L HN 1.152 nan 8.230 nan 0.000 0.435 109 G N 2.028 110.835 108.800 0.010 0.000 2.462 109 G HA2 -0.239 3.721 3.960 0.000 0.000 0.220 109 G HA3 -0.239 3.721 3.960 0.000 0.000 0.220 109 G C 1.211 176.266 174.900 0.259 0.000 1.121 109 G CA 0.390 45.553 45.100 0.104 0.000 0.758 109 G HN 0.678 nan 8.290 nan 0.000 0.559 110 E N -0.616 119.671 120.200 0.145 0.000 2.478 110 E HA 0.382 4.732 4.350 0.000 0.000 0.194 110 E C 1.124 177.809 176.600 0.140 0.000 1.045 110 E CA 0.518 56.995 56.400 0.128 0.000 0.868 110 E CB 0.155 29.888 29.700 0.054 0.000 0.885 110 E HN 0.504 nan 8.360 nan 0.000 0.505 111 G N 0.798 109.697 108.800 0.165 0.000 2.712 111 G HA2 -0.230 3.730 3.960 0.000 0.000 0.686 111 G HA3 -0.230 3.730 3.960 0.000 0.000 0.686 111 G C -0.899 173.984 174.900 -0.028 0.000 1.321 111 G CA -0.674 44.495 45.100 0.116 0.000 0.813 111 G HN 0.151 nan 8.290 nan 0.000 0.599 112 E N 0.092 120.177 120.200 -0.191 0.000 2.283 112 E HA 0.516 4.866 4.350 0.000 0.000 0.278 112 E C 1.008 177.254 176.600 -0.591 0.000 1.027 112 E CA 0.098 56.274 56.400 -0.373 0.000 0.843 112 E CB 1.323 30.785 29.700 -0.397 0.000 1.062 112 E HN 0.839 nan 8.360 nan 0.000 0.401 113 G N 0.916 109.513 108.800 -0.338 0.000 2.502 113 G HA2 0.421 4.381 3.960 0.000 0.000 0.305 113 G HA3 0.421 4.381 3.960 0.000 0.000 0.305 113 G C -1.118 173.682 174.900 -0.166 0.000 1.190 113 G CA -0.328 44.643 45.100 -0.215 0.000 0.933 113 G HN 0.615 nan 8.290 nan 0.000 0.503 114 C N 2.047 121.379 119.300 0.054 0.000 2.928 114 C HA 0.259 4.719 4.460 0.000 0.000 0.396 114 C C 1.035 176.153 174.990 0.214 0.000 1.052 114 C CA -0.767 58.389 59.018 0.230 0.000 1.251 114 C CB -0.049 28.005 27.740 0.524 0.000 1.684 114 C HN 0.596 nan 8.230 nan 0.000 0.501 115 L N 3.652 124.975 121.223 0.167 0.000 2.351 115 L HA -0.028 4.312 4.340 0.000 0.000 0.220 115 L C 2.281 179.231 176.870 0.134 0.000 1.127 115 L CA 1.631 56.557 54.840 0.144 0.000 0.786 115 L CB -1.039 41.108 42.059 0.146 0.000 0.914 115 L HN 0.816 nan 8.230 nan 0.000 0.443 116 S N -1.574 114.227 115.700 0.169 0.000 2.503 116 S HA 0.065 4.535 4.470 0.000 0.000 0.217 116 S C 0.680 175.390 174.600 0.184 0.000 0.999 116 S CA -0.034 58.255 58.200 0.149 0.000 0.914 116 S CB 0.615 63.901 63.200 0.143 0.000 0.782 116 S HN 0.179 nan 8.310 nan 0.000 0.520 117 V N 2.040 122.102 119.914 0.247 0.000 2.378 117 V HA 0.379 4.499 4.120 0.000 0.000 0.288 117 V C -0.328 175.878 176.094 0.187 0.000 1.016 117 V CA -0.600 61.847 62.300 0.245 0.000 0.840 117 V CB 1.440 33.501 31.823 0.397 0.000 0.994 117 V HN 0.083 nan 8.190 nan 0.000 0.431 118 D N 5.023 125.495 120.400 0.121 0.000 2.305 118 D HA 0.020 4.660 4.640 0.000 0.000 0.206 118 D C 1.050 177.396 176.300 0.077 0.000 0.974 118 D CA 0.347 54.402 54.000 0.091 0.000 0.871 118 D CB 0.328 41.166 40.800 0.062 0.000 0.947 118 D HN 0.766 nan 8.370 nan 0.000 0.516 119 R N 1.228 121.766 120.500 0.063 0.000 2.637 119 R HA 0.245 4.585 4.340 0.000 0.000 0.269 119 R C 0.285 176.632 176.300 0.078 0.000 1.089 119 R CA -0.302 55.821 56.100 0.039 0.000 1.177 119 R CB 1.052 31.341 30.300 -0.017 0.000 1.091 119 R HN -0.262 nan 8.270 nan 0.000 0.540 120 E N 1.657 121.895 120.200 0.064 0.000 2.227 120 E HA 0.214 4.564 4.350 0.000 0.000 0.282 120 E C -1.271 175.382 176.600 0.089 0.000 1.015 120 E CA -0.717 55.741 56.400 0.097 0.000 0.823 120 E CB 1.791 31.535 29.700 0.073 0.000 1.081 120 E HN 0.437 nan 8.360 nan 0.000 0.396 121 V N 6.752 126.764 119.914 0.163 0.000 2.325 121 V HA 0.267 4.387 4.120 0.000 0.000 0.280 121 V C -2.168 174.004 176.094 0.130 0.000 1.016 121 V CA -1.711 60.661 62.300 0.120 0.000 0.818 121 V CB 1.218 33.121 31.823 0.134 0.000 1.019 121 V HN 0.577 nan 8.190 nan 0.000 0.434 122 P HA 0.588 nan 4.420 nan 0.000 0.269 122 P C 0.380 177.488 177.300 -0.319 0.000 1.215 122 P CA 0.614 63.705 63.100 -0.016 0.000 0.780 122 P CB 0.830 32.568 31.700 0.062 0.000 0.898 123 G N 0.061 108.374 108.800 -0.812 0.000 2.354 123 G HA2 0.041 4.001 3.960 0.000 0.000 0.582 123 G HA3 0.041 4.001 3.960 0.000 0.000 0.582 123 G C -1.950 172.636 174.900 -0.524 0.000 1.316 123 G CA -0.952 43.410 45.100 -1.230 0.000 0.995 123 G HN 0.384 nan 8.290 nan 0.000 0.573 124 Y N -1.138 119.001 120.300 -0.270 0.000 2.429 124 Y HA 0.587 5.137 4.550 0.000 0.000 0.342 124 Y C 0.375 176.279 175.900 0.007 0.000 1.004 124 Y CA -1.252 56.840 58.100 -0.013 0.000 1.075 124 Y CB 2.624 41.126 38.460 0.070 0.000 1.214 124 Y HN 0.375 nan 8.280 nan 0.000 0.455 125 V N 4.587 124.626 119.914 0.207 0.000 2.334 125 V HA 0.205 4.325 4.120 0.000 0.000 0.281 125 V C -0.341 175.752 176.094 -0.002 0.000 1.016 125 V CA -0.840 61.524 62.300 0.107 0.000 0.832 125 V CB 1.156 33.056 31.823 0.127 0.000 0.999 125 V HN 0.488 nan 8.190 nan 0.000 0.439 126 V N 7.284 127.175 119.914 -0.038 0.000 2.555 126 V HA 0.479 4.599 4.120 0.000 0.000 0.286 126 V C 0.496 176.456 176.094 -0.223 0.000 1.044 126 V CA -0.185 62.056 62.300 -0.097 0.000 1.026 126 V CB 0.737 32.525 31.823 -0.060 0.000 0.981 126 V HN 0.813 nan 8.190 nan 0.000 0.480 127 R N 2.139 122.503 120.500 -0.227 0.000 2.885 127 R HA 0.498 4.838 4.340 0.000 0.000 0.260 127 R C -1.052 175.069 176.300 -0.297 0.000 1.107 127 R CA -1.063 54.832 56.100 -0.342 0.000 0.978 127 R CB 1.347 31.506 30.300 -0.236 0.000 1.227 127 R HN 0.678 nan 8.270 nan 0.000 0.473 128 H N 0.384 119.388 119.070 -0.111 0.000 2.767 128 H HA 0.145 4.701 4.556 0.000 0.000 0.316 128 H C 0.904 176.216 175.328 -0.025 0.000 1.059 128 H CA 0.248 56.255 56.048 -0.069 0.000 1.461 128 H CB 1.479 31.184 29.762 -0.094 0.000 1.475 128 H HN 0.794 nan 8.280 nan 0.000 0.531 129 A N 4.519 127.404 122.820 0.109 0.000 1.902 129 A HA -0.115 4.205 4.320 0.000 0.000 0.217 129 A C 0.809 178.435 177.584 0.071 0.000 1.181 129 A CA 1.252 53.327 52.037 0.063 0.000 0.623 129 A CB 0.048 19.078 19.000 0.050 0.000 0.818 129 A HN 0.607 nan 8.150 nan 0.000 0.443 130 K N -0.611 119.847 120.400 0.097 0.000 2.318 130 K HA 0.685 5.005 4.320 0.000 0.000 0.249 130 K C -0.874 175.783 176.600 0.096 0.000 0.942 130 K CA -0.435 55.898 56.287 0.076 0.000 0.808 130 K CB 2.238 34.769 32.500 0.052 0.000 1.189 130 K HN 0.502 nan 8.250 nan 0.000 0.428 131 I N -2.417 118.195 120.570 0.069 0.000 3.102 131 I HA 0.515 4.685 4.170 0.000 0.000 0.310 131 I C -1.057 175.088 176.117 0.046 0.000 1.246 131 I CA -0.756 60.585 61.300 0.069 0.000 0.979 131 I CB 2.635 40.681 38.000 0.078 0.000 1.267 131 I HN 0.286 nan 8.210 nan 0.000 0.451 132 T N 2.995 117.575 114.554 0.042 0.000 2.815 132 T HA 0.602 4.953 4.350 0.000 0.000 0.289 132 T C -0.553 174.182 174.700 0.057 0.000 1.000 132 T CA -0.404 61.720 62.100 0.040 0.000 0.958 132 T CB 1.580 70.458 68.868 0.018 0.000 0.944 132 T HN 0.425 nan 8.240 nan 0.000 0.442 133 V N 2.828 122.793 119.914 0.085 0.000 2.513 133 V HA 0.759 4.879 4.120 0.000 0.000 0.299 133 V C 0.122 176.328 176.094 0.187 0.000 1.035 133 V CA -0.842 61.534 62.300 0.126 0.000 0.889 133 V CB 1.925 33.821 31.823 0.122 0.000 0.988 133 V HN 0.851 nan 8.190 nan 0.000 0.440 134 S N 4.297 120.094 115.700 0.163 0.000 2.473 134 S HA 0.885 5.355 4.470 0.000 0.000 0.307 134 S C -1.066 173.634 174.600 0.166 0.000 1.094 134 S CA -0.412 57.836 58.200 0.080 0.000 1.070 134 S CB 1.045 64.238 63.200 -0.012 0.000 1.019 134 S HN 0.926 nan 8.310 nan 0.000 0.480 135 Y N 1.226 121.482 120.300 -0.073 0.000 2.788 135 Y HA 0.683 5.233 4.550 0.000 0.000 0.335 135 Y C -2.258 173.563 175.900 -0.131 0.000 1.287 135 Y CA -1.581 56.501 58.100 -0.030 0.000 1.068 135 Y CB 0.598 39.101 38.460 0.072 0.000 1.340 135 Y HN 0.515 nan 8.280 nan 0.000 0.449 136 Y N 1.597 122.080 120.300 0.304 0.000 2.393 136 Y HA 0.403 4.953 4.550 0.000 0.000 0.341 136 Y C -0.271 175.925 175.900 0.493 0.000 0.988 136 Y CA -0.729 57.504 58.100 0.221 0.000 1.078 136 Y CB 1.521 40.074 38.460 0.154 0.000 1.203 136 Y HN 0.749 nan 8.280 nan 0.000 0.453 137 D N 0.354 121.077 120.400 0.537 0.000 2.478 137 D HA 0.140 4.780 4.640 0.000 0.000 0.269 137 D C 0.871 177.385 176.300 0.356 0.000 1.232 137 D CA -0.448 53.876 54.000 0.540 0.000 1.059 137 D CB 0.652 41.723 40.800 0.451 0.000 1.104 137 D HN 0.547 nan 8.370 nan 0.000 0.566 138 M N -0.517 119.266 119.600 0.305 0.000 2.358 138 M HA -0.065 4.415 4.480 0.000 0.000 0.264 138 M C 0.858 177.174 176.300 0.027 0.000 1.064 138 M CA 0.849 56.214 55.300 0.109 0.000 1.093 138 M CB -0.353 32.347 32.600 0.167 0.000 1.401 138 M HN 0.339 nan 8.290 nan 0.000 0.440 139 N N -0.084 118.667 118.700 0.084 0.000 2.461 139 N HA 0.056 4.796 4.740 0.000 0.000 0.188 139 N C 1.324 176.854 175.510 0.035 0.000 1.134 139 N CA 1.047 54.129 53.050 0.053 0.000 0.878 139 N CB 0.631 39.163 38.487 0.075 0.000 0.972 139 N HN 0.554 nan 8.380 nan 0.000 0.456 140 G N 0.856 109.687 108.800 0.051 0.000 2.195 140 G HA2 -0.268 3.692 3.960 0.000 0.000 0.246 140 G HA3 -0.268 3.692 3.960 0.000 0.000 0.246 140 G C -0.015 174.985 174.900 0.167 0.000 0.984 140 G CA -0.182 44.950 45.100 0.052 0.000 0.633 140 G HN 0.390 nan 8.290 nan 0.000 0.525 141 E N 0.786 121.046 120.200 0.100 0.000 2.392 141 E HA 0.352 4.702 4.350 0.000 0.000 0.264 141 E C 0.425 176.894 176.600 -0.218 0.000 1.024 141 E CA 0.116 56.480 56.400 -0.061 0.000 0.903 141 E CB 0.653 30.271 29.700 -0.136 0.000 0.963 141 E HN 0.354 nan 8.360 nan 0.000 0.432 142 K N 2.570 122.717 120.400 -0.422 0.000 2.110 142 K HA 0.222 4.542 4.320 0.000 0.000 0.263 142 K C -0.829 175.227 176.600 -0.906 0.000 0.975 142 K CA -0.475 55.371 56.287 -0.735 0.000 0.895 142 K CB 0.707 32.826 32.500 -0.635 0.000 1.060 142 K HN 0.492 nan 8.250 nan 0.000 0.448 143 H N 2.017 120.695 119.070 -0.654 0.000 2.928 143 H HA 0.336 4.892 4.556 0.000 0.000 0.371 143 H C -1.109 173.974 175.328 -0.408 0.000 1.186 143 H CA -0.888 54.826 56.048 -0.556 0.000 1.134 143 H CB 2.129 31.400 29.762 -0.818 0.000 1.824 143 H HN 0.427 nan 8.280 nan 0.000 0.554 144 K N 2.734 123.100 120.400 -0.056 0.000 2.637 144 K HA 0.361 4.681 4.320 0.000 0.000 0.248 144 K C -1.149 175.487 176.600 0.059 0.000 0.971 144 K CA -0.339 55.947 56.287 -0.001 0.000 0.858 144 K CB 1.097 33.578 32.500 -0.032 0.000 1.170 144 K HN 0.599 nan 8.250 nan 0.000 0.443 145 I N -0.240 120.399 120.570 0.114 0.000 2.689 145 I HA 0.613 4.783 4.170 0.000 0.000 0.299 145 I C -0.696 175.464 176.117 0.071 0.000 1.059 145 I CA -1.126 60.233 61.300 0.099 0.000 1.055 145 I CB 1.970 40.051 38.000 0.136 0.000 1.243 145 I HN 0.291 nan 8.210 nan 0.000 0.425 146 R N 4.816 125.344 120.500 0.046 0.000 2.312 146 R HA 0.710 5.050 4.340 0.000 0.000 0.311 146 R C -1.195 175.123 176.300 0.029 0.000 1.004 146 R CA -0.624 55.496 56.100 0.034 0.000 0.902 146 R CB 1.425 31.739 30.300 0.023 0.000 1.073 146 R HN 0.728 nan 8.270 nan 0.000 0.457 147 L N 2.926 124.165 121.223 0.027 0.000 2.309 147 L HA 0.637 4.977 4.340 0.000 0.000 0.261 147 L C -0.182 176.701 176.870 0.022 0.000 1.021 147 L CA -0.875 53.975 54.840 0.017 0.000 0.823 147 L CB 2.198 44.259 42.059 0.004 0.000 1.366 147 L HN 0.557 nan 8.230 nan 0.000 0.423 148 K N -0.106 120.305 120.400 0.018 0.000 2.555 148 K HA 0.537 4.857 4.320 0.000 0.000 0.279 148 K C -0.579 176.040 176.600 0.031 0.000 0.986 148 K CA -0.751 55.552 56.287 0.027 0.000 0.880 148 K CB 2.042 34.557 32.500 0.026 0.000 1.474 148 K HN 0.753 nan 8.250 nan 0.000 0.433 149 N N -0.587 118.135 118.700 0.037 0.000 1.241 149 N HA -0.416 4.324 4.740 0.000 0.000 0.135 149 N C 0.566 176.129 175.510 0.090 0.000 0.723 149 N CA 1.757 54.840 53.050 0.055 0.000 0.950 149 N CB -1.201 37.319 38.487 0.055 0.000 1.215 149 N HN 0.681 nan 8.380 nan 0.000 0.520 150 Y N 2.424 122.702 120.300 -0.036 0.000 2.097 150 Y HA -0.166 4.384 4.550 0.000 0.000 0.282 150 Y C 2.431 178.304 175.900 -0.045 0.000 1.152 150 Y CA 2.400 60.473 58.100 -0.045 0.000 1.136 150 Y CB -0.461 37.969 38.460 -0.050 0.000 0.975 150 Y HN 0.359 nan 8.280 nan 0.000 0.498 151 E N -1.223 118.945 120.200 -0.053 0.000 2.118 151 E HA -0.228 4.122 4.350 0.000 0.000 0.195 151 E C 2.432 178.957 176.600 -0.124 0.000 0.992 151 E CA 1.343 57.655 56.400 -0.147 0.000 0.804 151 E CB -0.358 29.304 29.700 -0.063 0.000 0.741 151 E HN 0.364 nan 8.360 nan 0.000 0.458 152 S N 0.578 116.243 115.700 -0.058 0.000 2.368 152 S HA -0.118 4.352 4.470 0.000 0.000 0.224 152 S C 1.989 176.556 174.600 -0.056 0.000 1.029 152 S CA 0.702 58.883 58.200 -0.032 0.000 0.988 152 S CB -0.117 63.090 63.200 0.010 0.000 0.838 152 S HN 0.172 nan 8.310 nan 0.000 0.462 153 I N 0.977 121.499 120.570 -0.080 0.000 2.252 153 I HA -0.131 4.039 4.170 0.000 0.000 0.245 153 I C 2.281 178.321 176.117 -0.127 0.000 1.102 153 I CA 0.913 62.159 61.300 -0.091 0.000 1.385 153 I CB -0.332 37.631 38.000 -0.062 0.000 1.064 153 I HN 0.193 nan 8.210 nan 0.000 0.414 154 V N 0.319 120.079 119.914 -0.256 0.000 2.255 154 V HA -0.274 3.846 4.120 0.000 0.000 0.247 154 V C 2.423 178.452 176.094 -0.108 0.000 1.051 154 V CA 1.772 63.912 62.300 -0.266 0.000 1.018 154 V CB -0.579 30.992 31.823 -0.419 0.000 0.641 154 V HN 0.233 nan 8.190 nan 0.000 0.445 155 V N -0.453 119.397 119.914 -0.107 0.000 2.392 155 V HA -0.340 3.780 4.120 0.000 0.000 0.249 155 V C 2.488 178.573 176.094 -0.016 0.000 1.059 155 V CA 2.143 64.405 62.300 -0.063 0.000 1.051 155 V CB -0.744 31.035 31.823 -0.073 0.000 0.658 155 V HN 0.608 nan 8.190 nan 0.000 0.455 156 Q N -0.925 118.865 119.800 -0.017 0.000 2.119 156 Q HA -0.244 4.096 4.340 0.000 0.000 0.201 156 Q C 2.185 178.182 176.000 -0.006 0.000 0.972 156 Q CA 1.964 57.759 55.803 -0.013 0.000 0.847 156 Q CB -0.262 28.451 28.738 -0.043 0.000 0.903 156 Q HN 0.858 nan 8.270 nan 0.000 0.433 157 H N 0.426 119.440 119.070 -0.094 0.000 2.357 157 H HA -0.090 4.466 4.556 0.000 0.000 0.301 157 H C 1.759 177.046 175.328 -0.068 0.000 1.082 157 H CA 1.291 57.282 56.048 -0.095 0.000 1.342 157 H CB 0.457 30.164 29.762 -0.091 0.000 1.389 157 H HN 0.090 nan 8.280 nan 0.000 0.511 158 E N 0.647 120.979 120.200 0.220 0.000 2.072 158 E HA -0.107 4.243 4.350 0.000 0.000 0.190 158 E C 2.467 179.138 176.600 0.119 0.000 0.982 158 E CA 0.928 57.468 56.400 0.234 0.000 0.803 158 E CB -0.136 29.640 29.700 0.127 0.000 0.755 158 E HN 0.628 nan 8.360 nan 0.000 0.453 159 I N 1.513 122.111 120.570 0.046 0.000 2.361 159 I HA -0.236 3.934 4.170 0.000 0.000 0.251 159 I C 1.807 177.931 176.117 0.013 0.000 1.133 159 I CA 0.944 62.263 61.300 0.031 0.000 1.413 159 I CB -0.229 37.785 38.000 0.023 0.000 1.073 159 I HN -0.052 nan 8.210 nan 0.000 0.424 160 D N 0.169 120.542 120.400 -0.045 0.000 2.149 160 D HA -0.204 4.436 4.640 0.000 0.000 0.198 160 D C 2.114 178.351 176.300 -0.104 0.000 0.990 160 D CA 1.259 55.200 54.000 -0.099 0.000 0.839 160 D CB -0.266 40.422 40.800 -0.187 0.000 0.948 160 D HN 0.359 nan 8.370 nan 0.000 0.460 161 H N 0.522 119.554 119.070 -0.063 0.000 2.352 161 H HA -0.077 4.479 4.556 0.000 0.000 0.299 161 H C 2.222 177.534 175.328 -0.028 0.000 1.097 161 H CA 1.061 57.080 56.048 -0.048 0.000 1.311 161 H CB -0.338 29.417 29.762 -0.012 0.000 1.377 161 H HN 0.350 nan 8.280 nan 0.000 0.504 162 I N -1.607 119.032 120.570 0.115 0.000 3.334 162 I HA -0.056 4.114 4.170 0.000 0.000 0.282 162 I C 0.479 176.620 176.117 0.040 0.000 1.313 162 I CA 1.044 62.382 61.300 0.064 0.000 1.396 162 I CB -0.087 37.944 38.000 0.051 0.000 1.054 162 I HN -0.052 nan 8.210 nan 0.000 0.495 163 N N 1.573 120.288 118.700 0.026 0.000 2.204 163 N HA 0.175 4.915 4.740 0.000 0.000 0.219 163 N C 1.178 176.680 175.510 -0.013 0.000 1.151 163 N CA 0.789 53.843 53.050 0.006 0.000 0.867 163 N CB 1.113 39.600 38.487 -0.000 0.000 1.043 163 N HN 0.562 nan 8.380 nan 0.000 0.516 164 G N 0.433 109.232 108.800 -0.003 0.000 2.176 164 G HA2 -0.248 3.712 3.960 0.000 0.000 0.252 164 G HA3 -0.248 3.712 3.960 0.000 0.000 0.252 164 G C -0.252 174.603 174.900 -0.075 0.000 1.024 164 G CA 0.275 45.365 45.100 -0.018 0.000 0.755 164 G HN 0.172 nan 8.290 nan 0.000 0.507 165 V N 1.775 121.615 119.914 -0.124 0.000 2.459 165 V HA 0.692 4.812 4.120 0.000 0.000 0.295 165 V C 0.499 176.378 176.094 -0.359 0.000 1.029 165 V CA -0.951 61.214 62.300 -0.226 0.000 0.874 165 V CB 1.682 33.387 31.823 -0.196 0.000 0.985 165 V HN 0.298 nan 8.190 nan 0.000 0.438 166 M N 3.990 123.305 119.600 -0.476 0.000 2.409 166 M HA 0.352 4.832 4.480 0.000 0.000 0.329 166 M C 1.022 176.912 176.300 -0.683 0.000 1.180 166 M CA -0.744 54.144 55.300 -0.687 0.000 1.053 166 M CB 1.026 32.980 32.600 -1.077 0.000 1.586 166 M HN 0.773 nan 8.290 nan 0.000 0.461 167 F N 1.669 121.287 119.950 -0.554 0.000 2.202 167 F HA -0.241 4.286 4.527 0.000 0.000 0.301 167 F C 1.697 177.439 175.800 -0.098 0.000 1.082 167 F CA 1.374 59.247 58.000 -0.211 0.000 1.313 167 F CB -1.293 37.673 39.000 -0.057 0.000 1.024 167 F HN 0.617 nan 8.300 nan 0.000 0.495 168 Y N -0.197 119.522 120.300 -0.968 0.000 2.571 168 Y HA 0.074 4.624 4.550 0.000 0.000 0.294 168 Y C 1.429 177.143 175.900 -0.310 0.000 1.141 168 Y CA 0.263 57.978 58.100 -0.642 0.000 1.308 168 Y CB -1.680 36.337 38.460 -0.739 0.000 1.002 168 Y HN 0.051 nan 8.280 nan 0.000 0.551 169 D N 0.040 120.199 120.400 -0.402 0.000 2.309 169 D HA -0.155 4.485 4.640 0.000 0.000 0.212 169 D C 1.450 177.567 176.300 -0.306 0.000 0.968 169 D CA 1.255 55.064 54.000 -0.318 0.000 0.882 169 D CB -0.321 40.199 40.800 -0.466 0.000 0.918 169 D HN 0.623 nan 8.370 nan 0.000 0.503 170 H N -0.530 118.472 119.070 -0.114 0.000 2.548 170 H HA 0.205 4.761 4.556 0.000 0.000 0.265 170 H C 0.643 175.952 175.328 -0.032 0.000 0.969 170 H CA 0.084 56.094 56.048 -0.064 0.000 1.155 170 H CB 1.068 30.800 29.762 -0.049 0.000 1.394 170 H HN 0.143 nan 8.280 nan 0.000 0.570 171 I N 2.520 123.127 120.570 0.061 0.000 2.304 171 I HA -0.012 4.158 4.170 0.000 0.000 0.291 171 I C 0.651 176.756 176.117 -0.020 0.000 1.018 171 I CA -0.547 60.764 61.300 0.018 0.000 1.260 171 I CB 0.807 38.807 38.000 0.001 0.000 1.390 171 I HN -0.037 nan 8.210 nan 0.000 0.475 172 N N 5.991 124.678 118.700 -0.022 0.000 2.416 172 N HA -0.104 4.636 4.740 0.000 0.000 0.271 172 N C 0.842 176.325 175.510 -0.045 0.000 1.245 172 N CA 0.470 53.505 53.050 -0.025 0.000 0.940 172 N CB 0.572 39.053 38.487 -0.010 0.000 1.175 172 N HN 0.525 nan 8.380 nan 0.000 0.483 173 D N 2.976 123.350 120.400 -0.044 0.000 2.221 173 D HA -0.172 4.468 4.640 0.000 0.000 0.204 173 D C 0.738 177.015 176.300 -0.039 0.000 0.982 173 D CA 1.450 55.419 54.000 -0.052 0.000 0.857 173 D CB 0.490 41.261 40.800 -0.049 0.000 0.934 173 D HN 0.685 nan 8.370 nan 0.000 0.475 174 Q N -1.059 118.727 119.800 -0.024 0.000 2.396 174 Q HA 0.060 4.400 4.340 0.000 0.000 0.209 174 Q C 0.314 176.317 176.000 0.004 0.000 0.906 174 Q CA 0.104 55.902 55.803 -0.008 0.000 0.927 174 Q CB 0.635 29.371 28.738 -0.004 0.000 1.069 174 Q HN -0.042 nan 8.270 nan 0.000 0.523 175 N N 0.012 118.711 118.700 -0.003 0.000 2.733 175 N HA 0.178 4.918 4.740 0.000 0.000 0.271 175 N C -2.428 173.071 175.510 -0.019 0.000 1.720 175 N CA -1.814 51.248 53.050 0.018 0.000 0.803 175 N CB 0.985 39.490 38.487 0.030 0.000 1.208 175 N HN -0.146 nan 8.380 nan 0.000 0.498 176 P HA -0.040 nan 4.420 nan 0.000 0.216 176 P C 0.204 177.171 177.300 -0.555 0.000 1.150 176 P CA 1.316 64.209 63.100 -0.346 0.000 0.843 176 P CB 0.045 31.456 31.700 -0.481 0.000 0.787 177 F N -1.595 118.303 119.950 -0.087 0.000 2.684 177 F HA 0.396 4.923 4.527 0.000 0.000 0.298 177 F C 1.043 176.912 175.800 0.115 0.000 1.120 177 F CA -0.855 57.064 58.000 -0.134 0.000 1.332 177 F CB -0.635 38.158 39.000 -0.344 0.000 0.986 177 F HN -0.225 nan 8.300 nan 0.000 0.524 178 A N 1.831 124.761 122.820 0.182 0.000 2.524 178 A HA 0.468 4.789 4.320 0.000 0.000 0.250 178 A C -0.290 177.407 177.584 0.188 0.000 1.078 178 A CA 0.382 52.514 52.037 0.159 0.000 0.761 178 A CB -0.011 19.042 19.000 0.089 0.000 1.012 178 A HN 0.430 nan 8.150 nan 0.000 0.500 179 L N 3.230 124.553 121.223 0.166 0.000 2.470 179 L HA 0.340 4.680 4.340 0.000 0.000 0.268 179 L C 0.131 177.047 176.870 0.076 0.000 0.964 179 L CA -1.012 53.902 54.840 0.124 0.000 0.839 179 L CB 1.973 44.112 42.059 0.134 0.000 1.276 179 L HN 0.664 nan 8.230 nan 0.000 0.403 180 K N 1.351 121.782 120.400 0.051 0.000 2.136 180 K HA 0.168 4.488 4.320 0.000 0.000 0.237 180 K C -0.120 176.499 176.600 0.032 0.000 1.048 180 K CA -0.249 56.062 56.287 0.039 0.000 0.880 180 K CB 0.650 33.168 32.500 0.031 0.000 1.105 180 K HN 0.557 nan 8.250 nan 0.000 0.507 181 E N -0.679 119.538 120.200 0.027 0.000 2.360 181 E HA 0.142 4.492 4.350 0.000 0.000 0.269 181 E C 0.400 177.010 176.600 0.017 0.000 1.022 181 E CA 0.762 57.176 56.400 0.022 0.000 0.887 181 E CB 0.192 29.904 29.700 0.021 0.000 0.990 181 E HN 0.701 nan 8.360 nan 0.000 0.426 182 G N 2.629 111.436 108.800 0.011 0.000 2.143 182 G HA2 -0.252 3.708 3.960 0.000 0.000 0.249 182 G HA3 -0.252 3.708 3.960 0.000 0.000 0.249 182 G C 0.124 175.023 174.900 -0.001 0.000 0.981 182 G CA 0.127 45.231 45.100 0.006 0.000 0.665 182 G HN 0.468 nan 8.290 nan 0.000 0.528 183 V N 1.117 121.026 119.914 -0.010 0.000 2.555 183 V HA 0.469 4.589 4.120 0.000 0.000 0.286 183 V C 0.861 176.928 176.094 -0.046 0.000 1.044 183 V CA -0.497 61.786 62.300 -0.028 0.000 1.026 183 V CB 1.555 33.352 31.823 -0.043 0.000 0.981 183 V HN 0.386 nan 8.190 nan 0.000 0.480 184 L N 7.091 128.287 121.223 -0.044 0.000 2.281 184 L HA 0.464 4.804 4.340 0.000 0.000 0.285 184 L C -0.051 176.772 176.870 -0.079 0.000 1.074 184 L CA 0.234 55.045 54.840 -0.047 0.000 0.817 184 L CB 1.360 43.404 42.059 -0.026 0.000 1.168 184 L HN 0.594 nan 8.230 nan 0.000 0.434 185 V N 5.974 125.829 119.914 -0.099 0.000 2.394 185 V HA 0.569 4.689 4.120 0.000 0.000 0.282 185 V C -0.049 175.995 176.094 -0.083 0.000 1.031 185 V CA -0.476 61.741 62.300 -0.138 0.000 0.881 185 V CB 1.125 32.818 31.823 -0.217 0.000 0.982 185 V HN 0.644 nan 8.190 nan 0.000 0.451 186 I N 6.944 127.475 120.570 -0.065 0.000 2.331 186 I HA 0.712 4.882 4.170 0.000 0.000 0.292 186 I C 0.210 176.292 176.117 -0.059 0.000 0.998 186 I CA 0.090 61.362 61.300 -0.047 0.000 1.267 186 I CB 1.149 39.141 38.000 -0.012 0.000 1.386 186 I HN 1.033 nan 8.210 nan 0.000 0.476 187 E N 0.000 120.157 120.200 -0.072 0.000 2.725 187 E HA 0.000 4.350 4.350 0.000 0.000 0.291 187 E CA 0.000 56.353 56.400 -0.078 0.000 0.976 187 E CB 0.000 29.678 29.700 -0.036 0.000 0.812 187 E HN 0.000 nan 8.360 nan 0.000 0.440