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 2pyk_1_A DATA FIRST_RESID 7 DATA SEQUENCE LHKEPATLIK AIDGDTVKLM YKGQPMTFRL LLVDTPETKX XXXXVEKYGP DATA SEQUENCE EASAFTKKMQ ENAKKIEVEF DKGQRTDKYG RGLAYIYADG KMVNEALVRQ DATA SEQUENCE GLAKVAYVYK GNNTHEQLLR KAEAQAKKEK LNIWS 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 177.024 176.870 0.256 0.000 1.165 7 L CA 0.000 54.970 54.840 0.216 0.000 0.813 7 L CB 0.000 42.171 42.059 0.186 0.000 0.961 8 H N 0.786 119.937 119.070 0.135 0.000 2.768 8 H HA 0.575 5.117 4.556 -0.024 0.000 0.371 8 H C -1.620 173.781 175.328 0.121 0.000 1.151 8 H CA -1.029 55.080 56.048 0.101 0.000 1.165 8 H CB 2.192 32.007 29.762 0.088 0.000 1.722 8 H HN 0.488 nan 8.280 nan 0.000 0.543 9 K N 1.954 122.312 120.400 -0.071 0.000 2.174 9 K HA 0.308 4.614 4.320 -0.024 0.000 0.275 9 K C -0.393 176.145 176.600 -0.105 0.000 1.015 9 K CA -0.413 55.801 56.287 -0.121 0.000 0.933 9 K CB 1.275 33.688 32.500 -0.145 0.000 1.025 9 K HN 0.611 nan 8.250 nan 0.000 0.463 10 E N 2.883 123.051 120.200 -0.054 0.000 2.288 10 E HA 0.301 4.636 4.350 -0.024 0.000 0.268 10 E C -2.527 174.128 176.600 0.091 0.000 0.885 10 E CA -2.284 54.156 56.400 0.066 0.000 0.767 10 E CB 1.930 31.758 29.700 0.213 0.000 1.220 10 E HN 0.352 nan 8.360 nan 0.000 0.427 11 P HA 0.260 nan 4.420 nan 0.000 0.274 11 P C -1.207 176.161 177.300 0.113 0.000 1.231 11 P CA -0.133 63.009 63.100 0.070 0.000 0.790 11 P CB 1.183 32.912 31.700 0.049 0.000 0.951 12 A N 1.364 124.224 122.820 0.068 0.000 2.602 12 A HA 0.752 5.057 4.320 -0.024 0.000 0.290 12 A C -1.077 176.528 177.584 0.034 0.000 1.114 12 A CA -0.447 51.637 52.037 0.078 0.000 0.683 12 A CB 1.131 20.134 19.000 0.004 0.000 1.281 12 A HN 0.425 nan 8.150 nan 0.000 0.416 13 T N 1.835 116.415 114.554 0.043 0.000 2.881 13 T HA 0.448 4.784 4.350 -0.024 0.000 0.290 13 T C -0.476 174.239 174.700 0.024 0.000 1.000 13 T CA -0.455 61.661 62.100 0.027 0.000 0.978 13 T CB 1.196 70.085 68.868 0.035 0.000 0.997 13 T HN 0.675 nan 8.240 nan 0.000 0.443 14 L N 5.010 126.237 121.223 0.007 0.000 2.499 14 L HA 0.298 4.624 4.340 -0.024 0.000 0.273 14 L C 0.140 177.022 176.870 0.021 0.000 1.195 14 L CA 0.516 55.360 54.840 0.006 0.000 0.882 14 L CB 0.074 42.129 42.059 -0.008 0.000 1.133 14 L HN 0.808 nan 8.230 nan 0.000 0.483 15 I N 3.727 124.317 120.570 0.034 0.000 3.196 15 I HA 0.120 4.275 4.170 -0.024 0.000 0.248 15 I C 0.372 176.505 176.117 0.027 0.000 1.105 15 I CA 0.155 61.477 61.300 0.037 0.000 1.482 15 I CB 0.316 38.349 38.000 0.054 0.000 1.400 15 I HN 0.567 nan 8.210 nan 0.000 0.464 16 K N 1.077 121.495 120.400 0.030 0.000 2.561 16 K HA 0.560 4.865 4.320 -0.024 0.000 0.254 16 K C -1.584 175.029 176.600 0.020 0.000 0.942 16 K CA -0.569 55.730 56.287 0.021 0.000 0.818 16 K CB 2.027 34.540 32.500 0.021 0.000 1.306 16 K HN 0.071 nan 8.250 nan 0.000 0.435 17 A N 4.761 127.587 122.820 0.010 0.000 2.362 17 A HA 0.386 4.692 4.320 -0.024 0.000 0.276 17 A C 0.509 178.099 177.584 0.009 0.000 1.153 17 A CA -0.421 51.622 52.037 0.009 0.000 0.813 17 A CB -0.123 18.878 19.000 0.002 0.000 1.081 17 A HN 0.799 nan 8.150 nan 0.000 0.507 18 I N 0.538 121.114 120.570 0.010 0.000 3.339 18 I HA 0.171 4.326 4.170 -0.024 0.000 0.285 18 I C 0.454 176.570 176.117 -0.002 0.000 1.201 18 I CA 0.590 61.892 61.300 0.003 0.000 1.434 18 I CB 0.300 38.300 38.000 0.000 0.000 1.152 18 I HN 0.635 nan 8.210 nan 0.000 0.443 19 D N -1.498 118.903 120.400 0.001 0.000 2.738 19 D HA 0.228 4.853 4.640 -0.024 0.000 0.308 19 D C 0.651 176.956 176.300 0.008 0.000 1.311 19 D CA 0.122 54.121 54.000 -0.002 0.000 0.799 19 D CB 0.774 41.564 40.800 -0.016 0.000 1.332 19 D HN -0.087 nan 8.370 nan 0.000 0.441 20 G N -0.216 108.589 108.800 0.009 0.000 2.432 20 G HA2 -0.177 3.768 3.960 -0.024 0.000 0.219 20 G HA3 -0.177 3.768 3.960 -0.024 0.000 0.219 20 G C 0.773 175.679 174.900 0.009 0.000 1.135 20 G CA 1.581 46.694 45.100 0.021 0.000 0.767 20 G HN 0.571 nan 8.290 nan 0.000 0.550 21 D N -1.283 119.112 120.400 -0.008 0.000 2.398 21 D HA 0.133 4.758 4.640 -0.024 0.000 0.210 21 D C 0.342 176.634 176.300 -0.014 0.000 1.094 21 D CA 0.056 54.046 54.000 -0.016 0.000 0.839 21 D CB 0.107 40.888 40.800 -0.031 0.000 0.963 21 D HN 0.050 nan 8.370 nan 0.000 0.506 22 T N 0.056 114.607 114.554 -0.005 0.000 2.921 22 T HA 0.549 4.885 4.350 -0.024 0.000 0.297 22 T C -1.344 173.370 174.700 0.023 0.000 1.013 22 T CA -0.701 61.402 62.100 0.006 0.000 0.990 22 T CB 2.523 71.382 68.868 -0.016 0.000 1.023 22 T HN -0.046 nan 8.240 nan 0.000 0.447 23 V N 2.630 122.578 119.914 0.057 0.000 2.971 23 V HA 0.668 4.773 4.120 -0.024 0.000 0.309 23 V C -1.269 174.898 176.094 0.121 0.000 1.130 23 V CA -0.935 61.401 62.300 0.061 0.000 0.964 23 V CB 2.193 34.032 31.823 0.026 0.000 1.029 23 V HN 0.806 nan 8.190 nan 0.000 0.427 24 K N 4.655 125.113 120.400 0.096 0.000 2.211 24 K HA 0.670 4.976 4.320 -0.024 0.000 0.275 24 K C -1.732 174.951 176.600 0.138 0.000 1.024 24 K CA -0.526 55.839 56.287 0.130 0.000 0.887 24 K CB 1.214 33.763 32.500 0.080 0.000 1.084 24 K HN 0.488 nan 8.250 nan 0.000 0.463 25 L N 3.478 124.837 121.223 0.227 0.000 2.350 25 L HA 0.471 4.796 4.340 -0.024 0.000 0.260 25 L C -0.745 176.269 176.870 0.240 0.000 1.015 25 L CA -0.811 54.135 54.840 0.177 0.000 0.821 25 L CB 1.561 43.658 42.059 0.063 0.000 1.370 25 L HN 0.709 nan 8.230 nan 0.000 0.416 26 M N 2.779 122.484 119.600 0.176 0.000 2.084 26 M HA 0.355 4.821 4.480 -0.024 0.000 0.351 26 M C -1.791 174.665 176.300 0.260 0.000 1.240 26 M CA -0.022 55.388 55.300 0.183 0.000 1.083 26 M CB 0.290 32.955 32.600 0.107 0.000 1.593 26 M HN 0.370 nan 8.290 nan 0.000 0.463 27 Y N 5.721 126.124 120.300 0.172 0.000 2.338 27 Y HA 0.416 4.952 4.550 -0.024 0.000 0.333 27 Y C -0.363 175.632 175.900 0.158 0.000 0.968 27 Y CA -0.797 57.420 58.100 0.197 0.000 1.123 27 Y CB 0.993 39.685 38.460 0.386 0.000 1.165 27 Y HN 0.768 nan 8.280 nan 0.000 0.452 28 K N 4.654 124.835 120.400 -0.364 0.000 3.077 28 K HA -0.222 4.084 4.320 -0.024 0.000 0.264 28 K C 0.900 177.437 176.600 -0.106 0.000 1.008 28 K CA 1.102 57.200 56.287 -0.314 0.000 0.740 28 K CB -1.893 30.318 32.500 -0.482 0.000 1.273 28 K HN 1.527 nan 8.250 nan 0.000 0.477 29 G N -0.266 108.515 108.800 -0.033 0.000 2.234 29 G HA2 -0.360 3.586 3.960 -0.024 0.000 0.260 29 G HA3 -0.360 3.586 3.960 -0.024 0.000 0.260 29 G C -0.090 174.831 174.900 0.035 0.000 0.987 29 G CA 0.840 45.943 45.100 0.005 0.000 0.625 29 G HN 0.656 nan 8.290 nan 0.000 0.532 30 Q N 0.680 120.518 119.800 0.064 0.000 2.394 30 Q HA 0.647 4.972 4.340 -0.024 0.000 0.273 30 Q C -3.180 172.900 176.000 0.134 0.000 1.089 30 Q CA -2.423 53.431 55.803 0.085 0.000 0.812 30 Q CB 2.839 31.620 28.738 0.072 0.000 1.353 30 Q HN 0.240 nan 8.270 nan 0.000 0.438 31 P HA 0.176 nan 4.420 nan 0.000 0.268 31 P C -0.785 176.593 177.300 0.130 0.000 1.205 31 P CA 0.036 63.209 63.100 0.122 0.000 0.771 31 P CB 0.734 32.482 31.700 0.081 0.000 0.858 32 M N 1.259 120.956 119.600 0.161 0.000 2.414 32 M HA 0.238 4.703 4.480 -0.024 0.000 0.287 32 M C -1.259 175.076 176.300 0.058 0.000 1.181 32 M CA -0.298 55.047 55.300 0.075 0.000 0.933 32 M CB 2.411 35.056 32.600 0.074 0.000 1.732 32 M HN 0.107 nan 8.290 nan 0.000 0.486 33 T N 3.642 118.152 114.554 -0.073 0.000 2.767 33 T HA 0.595 4.931 4.350 -0.024 0.000 0.288 33 T C -1.162 173.417 174.700 -0.202 0.000 0.963 33 T CA 0.015 62.096 62.100 -0.031 0.000 1.019 33 T CB 0.183 69.036 68.868 -0.025 0.000 0.923 33 T HN 0.315 nan 8.240 nan 0.000 0.468 34 F N 2.095 122.023 119.950 -0.037 0.000 2.480 34 F HA 0.654 5.166 4.527 -0.025 0.000 0.329 34 F C 0.425 176.178 175.800 -0.079 0.000 1.091 34 F CA -1.234 56.721 58.000 -0.076 0.000 0.972 34 F CB 1.620 40.540 39.000 -0.134 0.000 1.150 34 F HN 0.273 nan 8.300 nan 0.000 0.467 35 R N 2.682 123.221 120.500 0.064 0.000 2.387 35 R HA 0.581 4.907 4.340 -0.024 0.000 0.314 35 R C -1.705 174.586 176.300 -0.016 0.000 0.958 35 R CA -0.641 55.459 56.100 -0.000 0.000 0.846 35 R CB 0.603 30.875 30.300 -0.048 0.000 1.147 35 R HN 0.538 nan 8.270 nan 0.000 0.447 36 L N 5.339 126.543 121.223 -0.031 0.000 2.477 36 L HA 0.174 4.500 4.340 -0.024 0.000 0.272 36 L C 0.160 176.974 176.870 -0.093 0.000 1.157 36 L CA 0.548 55.348 54.840 -0.066 0.000 0.889 36 L CB 0.129 42.162 42.059 -0.044 0.000 1.158 36 L HN 0.610 nan 8.230 nan 0.000 0.473 37 L N 5.366 126.479 121.223 -0.183 0.000 2.483 37 L HA 0.009 4.334 4.340 -0.024 0.000 0.276 37 L C 1.076 177.912 176.870 -0.056 0.000 1.213 37 L CA -0.242 54.477 54.840 -0.202 0.000 0.843 37 L CB 0.174 41.898 42.059 -0.558 0.000 1.107 37 L HN 0.588 nan 8.230 nan 0.000 0.487 38 L N 1.711 122.939 121.223 0.007 0.000 4.367 38 L HA -0.221 4.104 4.340 -0.024 0.000 0.424 38 L C -0.255 176.637 176.870 0.036 0.000 1.152 38 L CA 0.290 55.166 54.840 0.061 0.000 0.974 38 L CB -1.824 40.321 42.059 0.143 0.000 2.012 38 L HN 0.526 nan 8.230 nan 0.000 0.922 39 V N -4.927 114.992 119.914 0.007 0.000 2.823 39 V HA 0.835 4.941 4.120 -0.024 0.000 0.312 39 V C -0.480 175.601 176.094 -0.022 0.000 1.072 39 V CA -0.750 61.545 62.300 -0.007 0.000 0.937 39 V CB 2.670 34.487 31.823 -0.010 0.000 1.013 39 V HN 0.046 nan 8.190 nan 0.000 0.430 40 D N 2.709 123.090 120.400 -0.033 0.000 2.505 40 D HA 0.538 5.163 4.640 -0.024 0.000 0.250 40 D C -0.058 176.207 176.300 -0.057 0.000 1.164 40 D CA 0.073 54.050 54.000 -0.038 0.000 0.870 40 D CB 2.044 42.823 40.800 -0.034 0.000 1.160 40 D HN 1.037 nan 8.370 nan 0.000 0.549 41 T N -0.641 113.881 114.554 -0.053 0.000 2.929 41 T HA 0.672 5.008 4.350 -0.024 0.000 0.284 41 T C -2.607 172.062 174.700 -0.051 0.000 1.014 41 T CA -2.256 59.808 62.100 -0.061 0.000 1.051 41 T CB 1.759 70.600 68.868 -0.045 0.000 1.028 41 T HN -0.112 nan 8.240 nan 0.000 0.485 42 P HA 0.260 nan 4.420 nan 0.000 0.265 42 P C -0.288 176.997 177.300 -0.025 0.000 1.193 42 P CA -0.091 62.991 63.100 -0.031 0.000 0.765 42 P CB 0.322 32.023 31.700 0.000 0.000 0.823 43 E N 0.885 121.068 120.200 -0.028 0.000 2.343 43 E HA 0.164 4.500 4.350 -0.024 0.000 0.269 43 E C 0.887 177.471 176.600 -0.026 0.000 1.047 43 E CA 0.308 56.690 56.400 -0.029 0.000 0.874 43 E CB 0.441 30.121 29.700 -0.034 0.000 1.033 43 E HN 0.258 nan 8.360 nan 0.000 0.409 44 T N 2.409 116.948 114.554 -0.025 0.000 3.023 44 T HA 0.099 4.434 4.350 -0.024 0.000 0.249 44 T C -0.268 174.417 174.700 -0.025 0.000 1.050 44 T CA 0.403 62.490 62.100 -0.022 0.000 1.088 44 T CB 0.166 69.025 68.868 -0.015 0.000 0.946 44 T HN 0.472 nan 8.240 nan 0.000 0.480 52 E N 1.869 122.046 120.200 -0.039 0.000 2.345 52 E HA 0.402 4.737 4.350 -0.024 0.000 0.259 52 E C -0.123 176.439 176.600 -0.064 0.000 1.117 52 E CA -0.917 55.456 56.400 -0.044 0.000 0.913 52 E CB 1.082 30.762 29.700 -0.032 0.000 1.057 52 E HN 0.485 nan 8.360 nan 0.000 0.432 53 K N 1.013 121.363 120.400 -0.083 0.000 2.484 53 K HA -0.116 4.189 4.320 -0.024 0.000 0.280 53 K C -0.888 175.653 176.600 -0.098 0.000 1.013 53 K CA 0.598 56.778 56.287 -0.178 0.000 1.029 53 K CB -0.119 32.282 32.500 -0.165 0.000 0.902 53 K HN 0.554 nan 8.250 nan 0.000 0.481 54 Y N 0.503 120.760 120.300 -0.073 0.000 4.916 54 Y HA -0.292 4.252 4.550 -0.010 0.000 0.247 54 Y C 1.430 177.287 175.900 -0.071 0.000 0.962 54 Y CA 1.398 59.449 58.100 -0.082 0.000 1.933 54 Y CB -1.978 36.409 38.460 -0.123 0.000 1.451 54 Y HN 0.824 nan 8.280 nan 0.000 0.539 55 G N 0.289 109.105 108.800 0.027 0.000 2.433 55 G HA2 -0.203 3.743 3.960 -0.024 0.000 0.216 55 G HA3 -0.203 3.743 3.960 -0.024 0.000 0.216 55 G C -0.198 174.712 174.900 0.017 0.000 1.186 55 G CA 1.453 46.560 45.100 0.011 0.000 0.779 55 G HN 0.419 nan 8.290 nan 0.000 0.543 56 P HA -0.031 nan 4.420 nan 0.000 0.220 56 P C 1.078 178.405 177.300 0.044 0.000 1.148 56 P CA 1.213 64.321 63.100 0.013 0.000 0.803 56 P CB 0.167 31.863 31.700 -0.008 0.000 0.782 57 E N 0.498 120.739 120.200 0.068 0.000 2.072 57 E HA -0.062 4.273 4.350 -0.024 0.000 0.190 57 E C 2.344 179.013 176.600 0.115 0.000 0.982 57 E CA 1.489 57.955 56.400 0.110 0.000 0.803 57 E CB -1.226 28.580 29.700 0.176 0.000 0.755 57 E HN 0.161 nan 8.360 nan 0.000 0.453 58 A N 0.353 123.218 122.820 0.075 0.000 1.877 58 A HA -0.197 4.109 4.320 -0.024 0.000 0.216 58 A C 2.366 180.013 177.584 0.106 0.000 1.186 58 A CA 1.896 53.963 52.037 0.051 0.000 0.620 58 A CB -0.765 18.235 19.000 -0.001 0.000 0.822 58 A HN 0.198 nan 8.150 nan 0.000 0.443 59 S N -0.266 115.476 115.700 0.071 0.000 2.359 59 S HA -0.089 4.367 4.470 -0.024 0.000 0.224 59 S C 2.297 176.941 174.600 0.073 0.000 1.035 59 S CA 1.340 59.575 58.200 0.058 0.000 1.018 59 S CB -0.470 62.748 63.200 0.031 0.000 0.876 59 S HN 0.808 nan 8.310 nan 0.000 0.448 60 A N 0.370 123.241 122.820 0.084 0.000 1.969 60 A HA -0.013 4.292 4.320 -0.024 0.000 0.218 60 A C 1.871 179.508 177.584 0.089 0.000 1.169 60 A CA 1.113 53.192 52.037 0.070 0.000 0.635 60 A CB -0.730 18.310 19.000 0.067 0.000 0.810 60 A HN 0.500 nan 8.150 nan 0.000 0.445 61 F N 1.124 121.071 119.950 -0.005 0.000 2.075 61 F HA -0.154 4.359 4.527 -0.022 0.000 0.297 61 F C 2.579 178.369 175.800 -0.017 0.000 1.113 61 F CA 2.382 60.376 58.000 -0.010 0.000 1.218 61 F CB -0.590 38.403 39.000 -0.012 0.000 0.984 61 F HN 0.200 nan 8.300 nan 0.000 0.472 62 T N 0.608 115.288 114.554 0.211 0.000 2.684 62 T HA -0.275 4.060 4.350 -0.024 0.000 0.267 62 T C 1.967 176.654 174.700 -0.020 0.000 1.036 62 T CA 1.882 64.035 62.100 0.088 0.000 1.148 62 T CB -0.381 68.544 68.868 0.094 0.000 0.863 62 T HN 0.245 nan 8.240 nan 0.000 0.436 63 K N 1.139 121.533 120.400 -0.009 0.000 1.991 63 K HA -0.178 4.127 4.320 -0.024 0.000 0.212 63 K C 2.375 178.935 176.600 -0.066 0.000 1.049 63 K CA 1.777 58.047 56.287 -0.028 0.000 0.932 63 K CB -0.166 32.328 32.500 -0.010 0.000 0.717 63 K HN 0.203 nan 8.250 nan 0.000 0.441 64 K N 0.523 120.866 120.400 -0.094 0.000 2.063 64 K HA -0.187 4.119 4.320 -0.024 0.000 0.208 64 K C 2.259 178.758 176.600 -0.168 0.000 1.048 64 K CA 1.852 58.064 56.287 -0.125 0.000 0.928 64 K CB -0.171 32.243 32.500 -0.144 0.000 0.713 64 K HN 0.243 nan 8.250 nan 0.000 0.442 65 M N 0.532 119.978 119.600 -0.257 0.000 2.159 65 M HA -0.236 4.229 4.480 -0.024 0.000 0.263 65 M C 1.816 178.034 176.300 -0.137 0.000 1.063 65 M CA 1.725 56.874 55.300 -0.252 0.000 1.110 65 M CB 0.130 32.519 32.600 -0.351 0.000 1.374 65 M HN 0.243 nan 8.290 nan 0.000 0.411 66 Q N -0.696 119.042 119.800 -0.103 0.000 2.250 66 Q HA -0.078 4.247 4.340 -0.024 0.000 0.200 66 Q C 1.727 177.695 176.000 -0.053 0.000 0.941 66 Q CA 1.009 56.771 55.803 -0.068 0.000 0.872 66 Q CB 0.087 28.792 28.738 -0.055 0.000 0.965 66 Q HN 0.606 nan 8.270 nan 0.000 0.480 67 E N 0.890 121.058 120.200 -0.053 0.000 2.204 67 E HA -0.124 4.212 4.350 -0.024 0.000 0.194 67 E C 0.918 177.494 176.600 -0.040 0.000 0.989 67 E CA 0.795 57.171 56.400 -0.039 0.000 0.824 67 E CB -0.000 29.678 29.700 -0.036 0.000 0.756 67 E HN 0.382 nan 8.360 nan 0.000 0.477 68 N N 0.090 118.758 118.700 -0.053 0.000 2.336 68 N HA 0.095 4.820 4.740 -0.024 0.000 0.189 68 N C -0.113 175.372 175.510 -0.042 0.000 1.113 68 N CA -0.352 52.669 53.050 -0.048 0.000 0.858 68 N CB 0.590 39.040 38.487 -0.062 0.000 0.970 68 N HN -0.010 nan 8.380 nan 0.000 0.471 69 A N 0.823 123.618 122.820 -0.041 0.000 2.322 69 A HA 0.235 4.540 4.320 -0.024 0.000 0.269 69 A C 0.838 178.410 177.584 -0.021 0.000 1.094 69 A CA -0.282 51.736 52.037 -0.031 0.000 0.807 69 A CB 0.763 19.745 19.000 -0.030 0.000 1.047 69 A HN 0.134 nan 8.150 nan 0.000 0.487 70 K N 0.161 120.552 120.400 -0.015 0.000 2.166 70 K HA 0.050 4.355 4.320 -0.024 0.000 0.201 70 K C -0.097 176.499 176.600 -0.007 0.000 1.052 70 K CA 1.054 57.335 56.287 -0.010 0.000 0.969 70 K CB 0.064 32.559 32.500 -0.009 0.000 0.761 70 K HN 0.616 nan 8.250 nan 0.000 0.459 71 K N 0.850 121.247 120.400 -0.006 0.000 2.427 71 K HA 0.393 4.698 4.320 -0.024 0.000 0.252 71 K C -1.117 175.483 176.600 0.001 0.000 0.931 71 K CA -0.615 55.670 56.287 -0.002 0.000 0.793 71 K CB 2.384 34.884 32.500 -0.001 0.000 1.211 71 K HN -0.146 nan 8.250 nan 0.000 0.426 72 I N 2.587 123.156 120.570 -0.002 0.000 2.465 72 I HA 0.342 4.498 4.170 -0.024 0.000 0.291 72 I C -0.353 175.761 176.117 -0.005 0.000 1.014 72 I CA -0.544 60.751 61.300 -0.009 0.000 1.093 72 I CB 1.808 39.787 38.000 -0.034 0.000 1.267 72 I HN 0.682 nan 8.210 nan 0.000 0.431 73 E N 4.525 124.735 120.200 0.016 0.000 2.317 73 E HA 0.627 4.962 4.350 -0.024 0.000 0.270 73 E C -1.074 175.523 176.600 -0.004 0.000 0.885 73 E CA -0.855 55.553 56.400 0.013 0.000 0.760 73 E CB 3.373 33.080 29.700 0.012 0.000 1.227 73 E HN 0.413 nan 8.360 nan 0.000 0.434 74 V N -1.103 118.753 119.914 -0.096 0.000 2.628 74 V HA 0.633 4.738 4.120 -0.024 0.000 0.306 74 V C -0.524 175.489 176.094 -0.134 0.000 1.045 74 V CA -0.658 61.484 62.300 -0.262 0.000 0.905 74 V CB 1.735 33.154 31.823 -0.673 0.000 0.997 74 V HN 0.821 nan 8.190 nan 0.000 0.436 75 E N 3.140 123.291 120.200 -0.083 0.000 2.255 75 E HA 0.480 4.815 4.350 -0.024 0.000 0.256 75 E C -1.609 175.022 176.600 0.052 0.000 0.887 75 E CA -0.629 55.828 56.400 0.094 0.000 0.782 75 E CB 1.301 31.245 29.700 0.407 0.000 1.214 75 E HN 0.682 nan 8.360 nan 0.000 0.417 76 F N 2.133 122.157 119.950 0.122 0.000 2.410 76 F HA 0.193 4.705 4.527 -0.024 0.000 0.334 76 F C 1.275 177.179 175.800 0.175 0.000 1.134 76 F CA 0.066 58.135 58.000 0.114 0.000 1.227 76 F CB 0.715 39.772 39.000 0.095 0.000 1.194 76 F HN 0.476 nan 8.300 nan 0.000 0.571 77 D N 0.691 121.292 120.400 0.335 0.000 2.511 77 D HA 0.131 4.756 4.640 -0.024 0.000 0.276 77 D C 0.650 177.081 176.300 0.218 0.000 1.220 77 D CA -0.319 53.851 54.000 0.283 0.000 1.077 77 D CB 1.065 42.001 40.800 0.226 0.000 1.126 77 D HN 0.587 nan 8.370 nan 0.000 0.583 78 K N -0.545 119.948 120.400 0.155 0.000 2.444 78 K HA 0.238 4.543 4.320 -0.024 0.000 0.193 78 K C 0.959 177.607 176.600 0.081 0.000 1.024 78 K CA -0.343 56.010 56.287 0.109 0.000 1.077 78 K CB 0.317 32.865 32.500 0.081 0.000 0.833 78 K HN 0.202 nan 8.250 nan 0.000 0.517 79 G N 1.060 109.913 108.800 0.088 0.000 2.574 79 G HA2 0.110 4.055 3.960 -0.024 0.000 0.248 79 G HA3 0.110 4.055 3.960 -0.024 0.000 0.248 79 G C -0.939 173.999 174.900 0.064 0.000 1.422 79 G CA -0.768 44.365 45.100 0.056 0.000 1.051 79 G HN 0.212 nan 8.290 nan 0.000 0.560 80 Q N -0.257 119.572 119.800 0.048 0.000 2.330 80 Q HA 0.127 4.452 4.340 -0.024 0.000 0.279 80 Q C 1.000 177.079 176.000 0.132 0.000 1.024 80 Q CA -0.023 55.820 55.803 0.067 0.000 0.900 80 Q CB 0.944 29.716 28.738 0.057 0.000 1.221 80 Q HN 0.333 nan 8.270 nan 0.000 0.396 81 R N 0.617 121.173 120.500 0.092 0.000 2.280 81 R HA 0.056 4.382 4.340 -0.024 0.000 0.195 81 R C 0.552 176.947 176.300 0.159 0.000 0.935 81 R CA 0.463 56.646 56.100 0.137 0.000 1.033 81 R CB 0.246 30.470 30.300 -0.127 0.000 0.964 81 R HN 0.736 nan 8.270 nan 0.000 0.489 82 T N -0.822 113.794 114.554 0.104 0.000 2.916 82 T HA 0.345 4.681 4.350 -0.024 0.000 0.305 82 T C -0.637 174.118 174.700 0.091 0.000 1.119 82 T CA -1.123 61.017 62.100 0.067 0.000 1.008 82 T CB 2.721 71.598 68.868 0.015 0.000 1.129 82 T HN 0.003 nan 8.240 nan 0.000 0.480 83 D N 0.966 121.395 120.400 0.049 0.000 2.478 83 D HA 0.234 4.860 4.640 -0.024 0.000 0.269 83 D C 1.376 177.686 176.300 0.016 0.000 1.232 83 D CA -0.936 53.089 54.000 0.041 0.000 1.059 83 D CB 0.739 41.511 40.800 -0.046 0.000 1.104 83 D HN 0.768 nan 8.370 nan 0.000 0.566 84 K N -1.022 119.343 120.400 -0.058 0.000 2.280 84 K HA -0.168 4.138 4.320 -0.024 0.000 0.202 84 K C 1.026 177.439 176.600 -0.312 0.000 1.047 84 K CA 1.104 57.260 56.287 -0.217 0.000 0.942 84 K CB -0.575 31.711 32.500 -0.356 0.000 0.739 84 K HN 0.416 nan 8.250 nan 0.000 0.457 85 Y N 0.728 121.012 120.300 -0.027 0.000 2.461 85 Y HA 0.237 4.773 4.550 -0.023 0.000 0.277 85 Y C 1.408 177.286 175.900 -0.037 0.000 1.182 85 Y CA 0.206 58.287 58.100 -0.031 0.000 1.276 85 Y CB 0.632 39.069 38.460 -0.039 0.000 1.087 85 Y HN 0.370 nan 8.280 nan 0.000 0.519 86 G N 0.716 109.552 108.800 0.061 0.000 2.159 86 G HA2 -0.296 3.650 3.960 -0.024 0.000 0.256 86 G HA3 -0.296 3.650 3.960 -0.024 0.000 0.256 86 G C 0.281 175.168 174.900 -0.022 0.000 0.977 86 G CA -0.367 44.742 45.100 0.016 0.000 0.652 86 G HN 0.348 nan 8.290 nan 0.000 0.531 87 R N 0.451 120.944 120.500 -0.012 0.000 2.441 87 R HA 0.507 4.832 4.340 -0.024 0.000 0.284 87 R C 1.046 177.258 176.300 -0.146 0.000 1.070 87 R CA 0.074 56.115 56.100 -0.099 0.000 1.047 87 R CB 0.875 31.140 30.300 -0.058 0.000 1.016 87 R HN 0.270 nan 8.270 nan 0.000 0.477 88 G N 2.494 111.073 108.800 -0.367 0.000 2.442 88 G HA2 0.291 4.236 3.960 -0.024 0.000 0.249 88 G HA3 0.291 4.236 3.960 -0.024 0.000 0.249 88 G C -0.324 174.543 174.900 -0.055 0.000 1.263 88 G CA -0.623 44.308 45.100 -0.282 0.000 0.846 88 G HN 0.364 nan 8.290 nan 0.000 0.555 89 L N 1.873 123.167 121.223 0.118 0.000 2.276 89 L HA 0.658 4.984 4.340 -0.024 0.000 0.286 89 L C 0.439 177.280 176.870 -0.048 0.000 1.024 89 L CA -0.352 54.514 54.840 0.043 0.000 0.826 89 L CB 1.101 43.211 42.059 0.084 0.000 1.211 89 L HN 0.703 nan 8.230 nan 0.000 0.422 90 A N 2.648 125.358 122.820 -0.184 0.000 2.588 90 A HA 0.758 5.063 4.320 -0.024 0.000 0.290 90 A C -1.944 175.396 177.584 -0.407 0.000 1.136 90 A CA -0.518 51.290 52.037 -0.381 0.000 0.681 90 A CB 1.078 19.749 19.000 -0.548 0.000 1.282 90 A HN 0.406 nan 8.150 nan 0.000 0.421 91 Y N 0.553 120.779 120.300 -0.124 0.000 2.320 91 Y HA 0.584 5.119 4.550 -0.025 0.000 0.334 91 Y C 0.301 176.033 175.900 -0.281 0.000 1.055 91 Y CA -0.636 57.362 58.100 -0.171 0.000 1.143 91 Y CB 1.153 39.572 38.460 -0.068 0.000 1.193 91 Y HN 0.344 nan 8.280 nan 0.000 0.477 92 I N 4.086 124.519 120.570 -0.229 0.000 2.441 92 I HA 0.290 4.445 4.170 -0.024 0.000 0.295 92 I C -0.921 174.991 176.117 -0.341 0.000 0.994 92 I CA -1.420 59.739 61.300 -0.233 0.000 1.144 92 I CB 1.191 39.066 38.000 -0.208 0.000 1.314 92 I HN 0.559 nan 8.210 nan 0.000 0.445 93 Y N 3.246 123.500 120.300 -0.076 0.000 2.429 93 Y HA 0.667 5.203 4.550 -0.023 0.000 0.342 93 Y C 0.315 176.177 175.900 -0.063 0.000 1.004 93 Y CA -0.910 57.156 58.100 -0.058 0.000 1.075 93 Y CB 2.151 40.578 38.460 -0.054 0.000 1.214 93 Y HN 0.637 nan 8.280 nan 0.000 0.455 94 A N 2.236 125.104 122.820 0.080 0.000 2.310 94 A HA 0.537 4.842 4.320 -0.024 0.000 0.304 94 A C -0.742 176.863 177.584 0.034 0.000 1.231 94 A CA -0.760 51.291 52.037 0.023 0.000 0.799 94 A CB 0.135 19.118 19.000 -0.027 0.000 1.162 94 A HN 0.890 nan 8.150 nan 0.000 0.486 95 D N 2.085 122.501 120.400 0.026 0.000 2.697 95 D HA -0.201 4.424 4.640 -0.024 0.000 0.235 95 D C 1.275 177.592 176.300 0.028 0.000 1.167 95 D CA 2.639 56.648 54.000 0.014 0.000 0.656 95 D CB -1.205 39.595 40.800 -0.001 0.000 1.025 95 D HN 1.899 nan 8.370 nan 0.000 0.419 96 G N -0.674 108.156 108.800 0.049 0.000 2.245 96 G HA2 -0.383 3.562 3.960 -0.024 0.000 0.264 96 G HA3 -0.383 3.562 3.960 -0.024 0.000 0.264 96 G C 0.326 175.319 174.900 0.155 0.000 0.985 96 G CA 0.820 45.949 45.100 0.048 0.000 0.625 96 G HN 0.503 nan 8.290 nan 0.000 0.536 97 K N 0.433 120.920 120.400 0.146 0.000 2.183 97 K HA 0.535 4.841 4.320 -0.024 0.000 0.274 97 K C 0.288 176.941 176.600 0.088 0.000 1.009 97 K CA -0.711 55.648 56.287 0.120 0.000 0.888 97 K CB 1.553 34.080 32.500 0.045 0.000 1.078 97 K HN 0.227 nan 8.250 nan 0.000 0.459 98 M N 4.330 123.914 119.600 -0.027 0.000 2.184 98 M HA -0.017 4.449 4.480 -0.024 0.000 0.351 98 M C 0.757 176.934 176.300 -0.205 0.000 1.395 98 M CA -0.051 55.000 55.300 -0.415 0.000 1.117 98 M CB 0.900 33.152 32.600 -0.580 0.000 1.708 98 M HN 0.496 nan 8.290 nan 0.000 0.468 99 V N 4.954 124.753 119.914 -0.192 0.000 2.407 99 V HA -0.292 3.813 4.120 -0.024 0.000 0.248 99 V C 1.630 177.714 176.094 -0.018 0.000 1.055 99 V CA 2.134 64.405 62.300 -0.049 0.000 1.049 99 V CB -1.035 30.760 31.823 -0.046 0.000 0.662 99 V HN 0.833 nan 8.190 nan 0.000 0.455 100 N N 0.428 119.085 118.700 -0.071 0.000 2.069 100 N HA -0.222 4.503 4.740 -0.024 0.000 0.191 100 N C 1.874 177.376 175.510 -0.013 0.000 1.031 100 N CA 1.788 54.829 53.050 -0.014 0.000 0.852 100 N CB -0.347 38.173 38.487 0.054 0.000 1.018 100 N HN 0.631 nan 8.380 nan 0.000 0.423 101 E N 0.304 120.475 120.200 -0.049 0.000 2.047 101 E HA -0.104 4.232 4.350 -0.024 0.000 0.191 101 E C 1.876 178.471 176.600 -0.010 0.000 0.987 101 E CA 0.994 57.371 56.400 -0.039 0.000 0.799 101 E CB -0.103 29.550 29.700 -0.078 0.000 0.752 101 E HN 0.373 nan 8.360 nan 0.000 0.449 102 A N 1.256 124.095 122.820 0.032 0.000 1.908 102 A HA -0.185 4.121 4.320 -0.024 0.000 0.218 102 A C 2.226 179.807 177.584 -0.005 0.000 1.181 102 A CA 1.205 53.309 52.037 0.111 0.000 0.627 102 A CB -0.738 18.430 19.000 0.280 0.000 0.818 102 A HN 0.312 nan 8.150 nan 0.000 0.445 103 L N -0.656 120.546 121.223 -0.034 0.000 2.012 103 L HA -0.197 4.128 4.340 -0.024 0.000 0.210 103 L C 2.598 179.341 176.870 -0.211 0.000 1.073 103 L CA 1.450 56.141 54.840 -0.249 0.000 0.748 103 L CB -0.532 41.464 42.059 -0.105 0.000 0.891 103 L HN 0.279 nan 8.230 nan 0.000 0.431 104 V N -0.417 119.443 119.914 -0.089 0.000 2.295 104 V HA -0.275 3.831 4.120 -0.024 0.000 0.246 104 V C 2.615 178.696 176.094 -0.021 0.000 1.049 104 V CA 1.824 64.105 62.300 -0.032 0.000 1.024 104 V CB -0.620 31.208 31.823 0.008 0.000 0.648 104 V HN 0.408 nan 8.190 nan 0.000 0.447 105 R N 0.667 121.145 120.500 -0.037 0.000 2.105 105 R HA -0.194 4.131 4.340 -0.024 0.000 0.239 105 R C 2.107 178.379 176.300 -0.045 0.000 1.135 105 R CA 1.715 57.800 56.100 -0.025 0.000 0.967 105 R CB -0.611 29.682 30.300 -0.013 0.000 0.861 105 R HN 0.499 nan 8.270 nan 0.000 0.442 106 Q N -0.769 118.954 119.800 -0.128 0.000 2.444 106 Q HA 0.170 4.496 4.340 -0.024 0.000 0.206 106 Q C 0.362 176.251 176.000 -0.184 0.000 0.948 106 Q CA 0.858 56.551 55.803 -0.183 0.000 0.946 106 Q CB 0.232 28.726 28.738 -0.408 0.000 1.027 106 Q HN 0.526 nan 8.270 nan 0.000 0.513 107 G N 0.195 108.929 108.800 -0.111 0.000 2.198 107 G HA2 -0.248 3.697 3.960 -0.024 0.000 0.257 107 G HA3 -0.248 3.697 3.960 -0.024 0.000 0.257 107 G C 0.203 174.896 174.900 -0.345 0.000 1.042 107 G CA 0.519 45.558 45.100 -0.102 0.000 0.791 107 G HN 0.407 nan 8.290 nan 0.000 0.502 108 L N -0.609 120.413 121.223 -0.335 0.000 2.857 108 L HA 0.664 4.989 4.340 -0.024 0.000 0.249 108 L C 1.003 177.722 176.870 -0.252 0.000 1.172 108 L CA 0.575 55.206 54.840 -0.348 0.000 0.980 108 L CB 0.262 42.081 42.059 -0.399 0.000 1.299 108 L HN 0.685 nan 8.230 nan 0.000 0.535 109 A N -0.192 122.498 122.820 -0.217 0.000 2.599 109 A HA 0.619 4.925 4.320 -0.024 0.000 0.294 109 A C -1.288 176.249 177.584 -0.078 0.000 1.055 109 A CA -0.735 51.217 52.037 -0.143 0.000 0.683 109 A CB 1.381 20.324 19.000 -0.095 0.000 1.278 109 A HN 0.020 nan 8.150 nan 0.000 0.412 110 K N 0.450 120.815 120.400 -0.058 0.000 2.166 110 K HA 0.658 4.963 4.320 -0.024 0.000 0.245 110 K C -0.663 175.948 176.600 0.018 0.000 0.967 110 K CA -0.835 55.479 56.287 0.046 0.000 0.863 110 K CB 2.106 34.613 32.500 0.012 0.000 1.107 110 K HN 0.400 nan 8.250 nan 0.000 0.436 111 V N 2.196 122.129 119.914 0.032 0.000 2.555 111 V HA 0.187 4.293 4.120 -0.024 0.000 0.286 111 V C 0.364 176.407 176.094 -0.085 0.000 1.044 111 V CA -0.307 61.988 62.300 -0.008 0.000 1.026 111 V CB 0.898 32.721 31.823 -0.000 0.000 0.981 111 V HN 0.903 nan 8.190 nan 0.000 0.480 112 A N 4.567 127.346 122.820 -0.068 0.000 2.246 112 A HA 0.680 4.986 4.320 -0.024 0.000 0.291 112 A C -0.616 176.899 177.584 -0.115 0.000 1.103 112 A CA -0.470 51.501 52.037 -0.111 0.000 0.844 112 A CB 0.224 19.226 19.000 0.003 0.000 1.136 112 A HN 0.695 nan 8.150 nan 0.000 0.500 113 Y N -0.191 120.154 120.300 0.074 0.000 2.411 113 Y HA 0.264 4.799 4.550 -0.024 0.000 0.333 113 Y C 0.853 176.818 175.900 0.109 0.000 1.186 113 Y CA 0.076 58.227 58.100 0.084 0.000 1.381 113 Y CB 0.383 38.892 38.460 0.083 0.000 1.273 113 Y HN 0.304 nan 8.280 nan 0.000 0.546 114 V N 4.119 124.181 119.914 0.247 0.000 2.557 114 V HA -0.202 3.904 4.120 -0.024 0.000 0.301 114 V C -0.440 175.791 176.094 0.227 0.000 1.026 114 V CA 0.208 62.626 62.300 0.195 0.000 1.137 114 V CB -0.669 31.237 31.823 0.138 0.000 0.917 114 V HN 0.588 nan 8.190 nan 0.000 0.484 115 Y N 6.294 126.644 120.300 0.083 0.000 2.331 115 Y HA 0.383 4.919 4.550 -0.024 0.000 0.338 115 Y C 0.721 176.650 175.900 0.049 0.000 0.976 115 Y CA -1.461 56.677 58.100 0.064 0.000 1.137 115 Y CB 0.736 39.230 38.460 0.057 0.000 1.172 115 Y HN 0.676 nan 8.280 nan 0.000 0.478 116 K N 4.697 124.823 120.400 -0.457 0.000 3.311 116 K HA -0.231 4.075 4.320 -0.024 0.000 0.270 116 K C 0.885 177.415 176.600 -0.118 0.000 0.927 116 K CA 1.082 57.155 56.287 -0.357 0.000 0.706 116 K CB -1.999 30.179 32.500 -0.537 0.000 1.418 116 K HN 1.374 nan 8.250 nan 0.000 0.459 117 G N -0.011 108.762 108.800 -0.046 0.000 2.162 117 G HA2 -0.311 3.634 3.960 -0.024 0.000 0.260 117 G HA3 -0.311 3.634 3.960 -0.024 0.000 0.260 117 G C -0.086 174.843 174.900 0.049 0.000 0.976 117 G CA 0.201 45.304 45.100 0.006 0.000 0.655 117 G HN 0.429 nan 8.290 nan 0.000 0.533 118 N N 1.269 120.015 118.700 0.077 0.000 2.868 118 N HA 0.316 5.041 4.740 -0.024 0.000 0.252 118 N C 0.543 176.137 175.510 0.140 0.000 1.130 118 N CA 0.449 53.568 53.050 0.115 0.000 1.026 118 N CB 0.553 39.112 38.487 0.121 0.000 1.335 118 N HN 0.716 nan 8.380 nan 0.000 0.516 119 N N -1.541 117.236 118.700 0.128 0.000 2.307 119 N HA 0.043 4.769 4.740 -0.024 0.000 0.248 119 N C 0.707 176.268 175.510 0.086 0.000 1.322 119 N CA -0.369 52.760 53.050 0.131 0.000 0.861 119 N CB -0.014 38.530 38.487 0.095 0.000 1.303 119 N HN -0.106 nan 8.380 nan 0.000 0.498 120 T N -0.198 114.380 114.554 0.041 0.000 2.699 120 T HA -0.166 4.170 4.350 -0.024 0.000 0.268 120 T C 0.494 175.038 174.700 -0.259 0.000 1.036 120 T CA 1.476 63.477 62.100 -0.164 0.000 1.147 120 T CB -0.311 68.359 68.868 -0.332 0.000 0.862 120 T HN 0.458 nan 8.240 nan 0.000 0.446 121 H N 0.233 119.312 119.070 0.015 0.000 2.505 121 H HA 0.308 4.849 4.556 -0.024 0.000 0.289 121 H C 1.823 177.168 175.328 0.027 0.000 1.052 121 H CA -0.150 55.852 56.048 -0.076 0.000 1.156 121 H CB -0.010 29.542 29.762 -0.349 0.000 1.507 121 H HN 0.560 nan 8.280 nan 0.000 0.548 122 E N 0.909 121.199 120.200 0.149 0.000 2.077 122 E HA -0.181 4.154 4.350 -0.024 0.000 0.193 122 E C 1.347 177.993 176.600 0.077 0.000 0.989 122 E CA 0.915 57.386 56.400 0.118 0.000 0.800 122 E CB 0.473 30.231 29.700 0.098 0.000 0.746 122 E HN 0.228 nan 8.360 nan 0.000 0.452 123 Q N 0.443 120.282 119.800 0.064 0.000 2.046 123 Q HA -0.148 4.177 4.340 -0.024 0.000 0.200 123 Q C 2.387 178.407 176.000 0.034 0.000 0.975 123 Q CA 0.887 56.715 55.803 0.041 0.000 0.836 123 Q CB -0.575 28.184 28.738 0.034 0.000 0.896 123 Q HN 0.334 nan 8.270 nan 0.000 0.428 124 L N 0.573 121.825 121.223 0.048 0.000 2.013 124 L HA -0.186 4.140 4.340 -0.024 0.000 0.212 124 L C 2.111 178.988 176.870 0.011 0.000 1.073 124 L CA 1.673 56.526 54.840 0.022 0.000 0.753 124 L CB -0.641 41.424 42.059 0.009 0.000 0.890 124 L HN 0.162 nan 8.230 nan 0.000 0.432 125 L N -1.320 119.922 121.223 0.032 0.000 2.141 125 L HA -0.147 4.178 4.340 -0.024 0.000 0.209 125 L C 2.716 179.595 176.870 0.016 0.000 1.094 125 L CA 0.681 55.538 54.840 0.028 0.000 0.763 125 L CB -0.537 41.560 42.059 0.063 0.000 0.908 125 L HN 0.207 nan 8.230 nan 0.000 0.437 126 R N 0.817 121.326 120.500 0.015 0.000 2.081 126 R HA -0.122 4.203 4.340 -0.024 0.000 0.235 126 R C 2.218 178.502 176.300 -0.026 0.000 1.131 126 R CA 1.439 57.535 56.100 -0.006 0.000 0.960 126 R CB -0.300 29.999 30.300 -0.001 0.000 0.856 126 R HN 0.240 nan 8.270 nan 0.000 0.436 127 K N -0.662 119.726 120.400 -0.019 0.000 2.057 127 K HA -0.064 4.242 4.320 -0.024 0.000 0.207 127 K C 1.999 178.576 176.600 -0.039 0.000 1.049 127 K CA 1.497 57.766 56.287 -0.031 0.000 0.931 127 K CB -0.205 32.283 32.500 -0.020 0.000 0.714 127 K HN 0.195 nan 8.250 nan 0.000 0.440 128 A N 1.401 124.205 122.820 -0.027 0.000 1.933 128 A HA -0.240 4.066 4.320 -0.024 0.000 0.218 128 A C 2.074 179.638 177.584 -0.032 0.000 1.175 128 A CA 1.699 53.721 52.037 -0.025 0.000 0.628 128 A CB -0.423 18.569 19.000 -0.015 0.000 0.814 128 A HN 0.418 nan 8.150 nan 0.000 0.444 129 E N -0.132 120.050 120.200 -0.030 0.000 2.072 129 E HA -0.090 4.245 4.350 -0.024 0.000 0.191 129 E C 2.145 178.629 176.600 -0.193 0.000 0.985 129 E CA 0.912 57.289 56.400 -0.039 0.000 0.801 129 E CB -0.253 29.448 29.700 0.001 0.000 0.750 129 E HN 0.520 nan 8.360 nan 0.000 0.452 130 A N 0.839 123.554 122.820 -0.175 0.000 1.908 130 A HA -0.261 4.045 4.320 -0.024 0.000 0.218 130 A C 2.131 179.588 177.584 -0.212 0.000 1.181 130 A CA 1.848 53.752 52.037 -0.221 0.000 0.627 130 A CB -0.610 18.305 19.000 -0.141 0.000 0.818 130 A HN 0.288 nan 8.150 nan 0.000 0.445 131 Q N -0.302 119.415 119.800 -0.138 0.000 2.079 131 Q HA 0.043 4.368 4.340 -0.024 0.000 0.200 131 Q C 2.052 177.986 176.000 -0.110 0.000 0.974 131 Q CA 1.977 57.717 55.803 -0.105 0.000 0.840 131 Q CB -0.625 28.075 28.738 -0.063 0.000 0.898 131 Q HN 0.552 nan 8.270 nan 0.000 0.430 132 A N 0.227 122.985 122.820 -0.103 0.000 1.972 132 A HA -0.186 4.119 4.320 -0.024 0.000 0.219 132 A C 2.042 179.545 177.584 -0.134 0.000 1.169 132 A CA 1.668 53.687 52.037 -0.030 0.000 0.635 132 A CB -0.487 18.582 19.000 0.114 0.000 0.810 132 A HN 0.368 nan 8.150 nan 0.000 0.446 133 K N -0.062 120.047 120.400 -0.486 0.000 2.025 133 K HA -0.121 4.185 4.320 -0.024 0.000 0.207 133 K C 1.999 178.422 176.600 -0.295 0.000 1.049 133 K CA 1.647 57.497 56.287 -0.729 0.000 0.933 133 K CB -0.156 31.776 32.500 -0.947 0.000 0.714 133 K HN 0.416 nan 8.250 nan 0.000 0.438 134 K N 0.461 120.729 120.400 -0.220 0.000 2.152 134 K HA -0.157 4.149 4.320 -0.024 0.000 0.206 134 K C 1.591 178.148 176.600 -0.072 0.000 1.048 134 K CA 1.609 57.821 56.287 -0.125 0.000 0.933 134 K CB 0.040 32.478 32.500 -0.104 0.000 0.721 134 K HN 0.280 nan 8.250 nan 0.000 0.447 135 E N 0.576 120.741 120.200 -0.058 0.000 2.489 135 E HA -0.003 4.333 4.350 -0.024 0.000 0.193 135 E C -0.523 176.085 176.600 0.013 0.000 1.057 135 E CA -0.003 56.387 56.400 -0.017 0.000 0.866 135 E CB 0.189 29.882 29.700 -0.011 0.000 0.916 135 E HN 0.121 nan 8.360 nan 0.000 0.500 136 K N 0.894 121.312 120.400 0.030 0.000 3.148 136 K HA -0.196 4.109 4.320 -0.024 0.000 0.267 136 K C -0.578 176.082 176.600 0.100 0.000 0.996 136 K CA 0.210 56.554 56.287 0.096 0.000 0.737 136 K CB -1.624 30.913 32.500 0.062 0.000 1.308 136 K HN 0.243 nan 8.250 nan 0.000 0.470 137 L N 1.245 122.538 121.223 0.118 0.000 2.331 137 L HA 0.114 4.440 4.340 -0.024 0.000 0.278 137 L C 1.524 178.343 176.870 -0.086 0.000 1.106 137 L CA -0.267 54.592 54.840 0.032 0.000 0.824 137 L CB 0.591 42.664 42.059 0.023 0.000 1.142 137 L HN 0.378 nan 8.230 nan 0.000 0.443 138 N N 2.316 120.892 118.700 -0.208 0.000 1.366 138 N HA -0.384 4.342 4.740 -0.024 0.000 0.141 138 N C 1.284 176.298 175.510 -0.827 0.000 0.460 138 N CA 2.460 55.142 53.050 -0.613 0.000 1.090 138 N CB -0.679 37.332 38.487 -0.792 0.000 1.396 138 N HN 0.598 nan 8.380 nan 0.000 0.443 139 I N 0.034 119.936 120.570 -1.113 0.000 2.236 139 I HA -0.244 3.912 4.170 -0.024 0.000 0.249 139 I C 1.697 177.445 176.117 -0.615 0.000 1.102 139 I CA 1.716 62.490 61.300 -0.876 0.000 1.365 139 I CB -0.351 37.043 38.000 -1.010 0.000 1.051 139 I HN 0.414 nan 8.210 nan 0.000 0.420 140 W N 0.516 121.710 121.300 -0.176 0.000 3.405 140 W HA 0.137 4.786 4.660 -0.019 0.000 0.300 140 W C 1.485 177.970 176.519 -0.057 0.000 1.286 140 W CA -0.603 56.686 57.345 -0.093 0.000 1.762 140 W CB -0.321 29.083 29.460 -0.093 0.000 1.087 140 W HN -0.127 nan 8.180 nan 0.000 0.703 141 S N 0.000 115.747 115.700 0.079 0.000 2.498 141 S HA 0.000 4.455 4.470 -0.024 0.000 0.327 141 S CA 0.000 58.254 58.200 0.089 0.000 1.107 141 S CB 0.000 63.261 63.200 0.101 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517