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 2f0j_1_A DATA FIRST_RESID 7 DATA SEQUENCE LHKEPATLIK AIDGDTVKLM YKGQPMTFRL LLVDTPETKH PKKGVEKYGP DATA SEQUENCE EASAFTKKMV ENAKKVEVEF DKGQRTDKYG RGLAYIYADG KMVNEALVRQ DATA SEQUENCE GLAKVAYVYK PNNTHEQHLR KSEAQAKKEK 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 0.000 177.002 176.870 0.220 0.000 1.165 7 L CA 0.000 54.949 54.840 0.182 0.000 0.813 7 L CB 0.000 42.144 42.059 0.142 0.000 0.961 8 H N 1.132 120.272 119.070 0.117 0.000 2.747 8 H HA 0.598 5.145 4.556 -0.014 0.000 0.371 8 H C -1.522 173.858 175.328 0.088 0.000 1.161 8 H CA -0.995 55.103 56.048 0.083 0.000 1.167 8 H CB 2.320 32.131 29.762 0.082 0.000 1.732 8 H HN 0.460 nan 8.280 nan 0.000 0.544 9 K N 1.575 121.977 120.400 0.004 0.000 2.118 9 K HA 0.325 4.636 4.320 -0.015 0.000 0.264 9 K C -0.347 176.253 176.600 -0.000 0.000 1.000 9 K CA -0.483 55.758 56.287 -0.078 0.000 0.929 9 K CB 1.253 33.661 32.500 -0.154 0.000 1.021 9 K HN 0.610 nan 8.250 nan 0.000 0.463 10 E N 2.098 122.298 120.200 0.000 0.000 2.317 10 E HA 0.303 4.644 4.350 -0.015 0.000 0.270 10 E C -2.578 174.081 176.600 0.098 0.000 0.885 10 E CA -2.261 54.209 56.400 0.117 0.000 0.760 10 E CB 2.088 31.946 29.700 0.264 0.000 1.227 10 E HN 0.348 nan 8.360 nan 0.000 0.434 11 P HA 0.333 nan 4.420 nan 0.000 0.277 11 P C -1.277 176.090 177.300 0.112 0.000 1.240 11 P CA -0.213 62.930 63.100 0.072 0.000 0.798 11 P CB 1.238 32.969 31.700 0.053 0.000 0.979 12 A N 1.152 124.010 122.820 0.064 0.000 2.602 12 A HA 0.728 5.039 4.320 -0.015 0.000 0.290 12 A C -1.063 176.542 177.584 0.035 0.000 1.114 12 A CA -0.447 51.639 52.037 0.081 0.000 0.683 12 A CB 0.995 20.014 19.000 0.032 0.000 1.281 12 A HN 0.411 nan 8.150 nan 0.000 0.416 13 T N 1.250 115.831 114.554 0.046 0.000 2.824 13 T HA 0.497 4.838 4.350 -0.015 0.000 0.282 13 T C -0.369 174.347 174.700 0.026 0.000 0.993 13 T CA -0.349 61.768 62.100 0.029 0.000 0.967 13 T CB 1.137 70.025 68.868 0.034 0.000 0.960 13 T HN 0.845 nan 8.240 nan 0.000 0.441 14 L N 4.031 125.259 121.223 0.009 0.000 2.490 14 L HA 0.293 4.624 4.340 -0.015 0.000 0.274 14 L C 0.450 177.335 176.870 0.025 0.000 1.201 14 L CA 0.684 55.530 54.840 0.010 0.000 0.869 14 L CB -0.092 41.965 42.059 -0.004 0.000 1.123 14 L HN 0.765 nan 8.230 nan 0.000 0.484 15 I N 3.028 123.620 120.570 0.037 0.000 3.136 15 I HA 0.163 4.324 4.170 -0.015 0.000 0.262 15 I C 0.281 176.415 176.117 0.028 0.000 1.132 15 I CA 0.093 61.416 61.300 0.038 0.000 1.450 15 I CB 0.027 38.060 38.000 0.055 0.000 1.315 15 I HN 0.669 nan 8.210 nan 0.000 0.460 16 K N 1.352 121.771 120.400 0.031 0.000 2.598 16 K HA 0.528 4.839 4.320 -0.015 0.000 0.271 16 K C -1.811 174.802 176.600 0.022 0.000 0.947 16 K CA -0.649 55.650 56.287 0.021 0.000 0.854 16 K CB 1.964 34.475 32.500 0.019 0.000 1.401 16 K HN -0.050 nan 8.250 nan 0.000 0.415 17 A N 3.730 126.557 122.820 0.012 0.000 2.363 17 A HA 0.468 4.779 4.320 -0.015 0.000 0.270 17 A C 0.636 178.228 177.584 0.014 0.000 1.121 17 A CA -0.597 51.449 52.037 0.013 0.000 0.800 17 A CB -0.015 18.989 19.000 0.007 0.000 1.052 17 A HN 0.743 nan 8.150 nan 0.000 0.493 18 I N -0.015 120.565 120.570 0.016 0.000 3.445 18 I HA 0.178 4.339 4.170 -0.015 0.000 0.288 18 I C 0.253 176.372 176.117 0.003 0.000 1.198 18 I CA 0.570 61.875 61.300 0.008 0.000 1.417 18 I CB 0.421 38.425 38.000 0.007 0.000 1.205 18 I HN 0.657 nan 8.210 nan 0.000 0.448 19 D N -1.742 118.664 120.400 0.010 0.000 2.713 19 D HA 0.242 4.873 4.640 -0.015 0.000 0.306 19 D C 0.604 176.917 176.300 0.022 0.000 1.299 19 D CA 0.160 54.166 54.000 0.010 0.000 0.823 19 D CB 0.856 41.655 40.800 -0.001 0.000 1.353 19 D HN -0.059 nan 8.370 nan 0.000 0.447 20 G N -0.171 108.643 108.800 0.024 0.000 2.450 20 G HA2 -0.198 3.753 3.960 -0.015 0.000 0.220 20 G HA3 -0.198 3.753 3.960 -0.015 0.000 0.220 20 G C 0.712 175.630 174.900 0.030 0.000 1.130 20 G CA 1.692 46.814 45.100 0.036 0.000 0.760 20 G HN 0.568 nan 8.290 nan 0.000 0.557 21 D N -1.523 118.886 120.400 0.015 0.000 2.469 21 D HA 0.153 4.785 4.640 -0.015 0.000 0.215 21 D C 0.210 176.521 176.300 0.018 0.000 1.154 21 D CA -0.047 53.960 54.000 0.012 0.000 0.832 21 D CB 0.115 40.914 40.800 -0.001 0.000 1.008 21 D HN 0.044 nan 8.370 nan 0.000 0.506 22 T N -0.065 114.503 114.554 0.022 0.000 2.991 22 T HA 0.566 4.907 4.350 -0.015 0.000 0.303 22 T C -0.935 173.790 174.700 0.042 0.000 1.015 22 T CA -0.586 61.534 62.100 0.033 0.000 1.007 22 T CB 2.393 71.269 68.868 0.013 0.000 1.034 22 T HN -0.119 nan 8.240 nan 0.000 0.446 23 V N 2.594 122.550 119.914 0.071 0.000 2.925 23 V HA 0.542 4.653 4.120 -0.015 0.000 0.311 23 V C -0.369 175.799 176.094 0.123 0.000 1.104 23 V CA -1.106 61.235 62.300 0.068 0.000 0.954 23 V CB 2.502 34.346 31.823 0.035 0.000 1.022 23 V HN 0.719 nan 8.190 nan 0.000 0.427 24 K N 3.388 123.848 120.400 0.098 0.000 2.234 24 K HA 0.744 5.055 4.320 -0.015 0.000 0.277 24 K C -1.404 175.277 176.600 0.134 0.000 1.038 24 K CA -0.349 56.014 56.287 0.127 0.000 0.888 24 K CB 0.784 33.332 32.500 0.080 0.000 1.091 24 K HN 0.529 nan 8.250 nan 0.000 0.467 25 L N 3.393 124.745 121.223 0.215 0.000 2.354 25 L HA 0.493 4.824 4.340 -0.015 0.000 0.264 25 L C -0.555 176.448 176.870 0.222 0.000 1.008 25 L CA -1.354 53.588 54.840 0.169 0.000 0.819 25 L CB 1.846 43.946 42.059 0.068 0.000 1.339 25 L HN 0.547 nan 8.230 nan 0.000 0.420 26 M N 2.813 122.511 119.600 0.163 0.000 2.108 26 M HA 0.288 4.759 4.480 -0.015 0.000 0.347 26 M C -1.424 175.020 176.300 0.241 0.000 1.326 26 M CA -0.018 55.384 55.300 0.171 0.000 1.126 26 M CB 0.047 32.706 32.600 0.099 0.000 1.606 26 M HN 0.351 nan 8.290 nan 0.000 0.462 27 Y N 5.224 125.620 120.300 0.160 0.000 2.361 27 Y HA 0.402 4.944 4.550 -0.014 0.000 0.337 27 Y C -0.019 175.974 175.900 0.154 0.000 0.965 27 Y CA -0.791 57.417 58.100 0.180 0.000 1.091 27 Y CB 0.995 39.663 38.460 0.347 0.000 1.182 27 Y HN 0.709 nan 8.280 nan 0.000 0.450 28 K N 4.701 124.820 120.400 -0.468 0.000 3.078 28 K HA -0.220 4.091 4.320 -0.015 0.000 0.261 28 K C 0.867 177.385 176.600 -0.137 0.000 0.947 28 K CA 1.250 57.308 56.287 -0.382 0.000 0.702 28 K CB -1.649 30.497 32.500 -0.591 0.000 1.318 28 K HN 1.506 nan 8.250 nan 0.000 0.473 29 G N -1.101 107.668 108.800 -0.051 0.000 2.176 29 G HA2 -0.333 3.618 3.960 -0.015 0.000 0.253 29 G HA3 -0.333 3.618 3.960 -0.015 0.000 0.253 29 G C 0.004 174.923 174.900 0.032 0.000 0.979 29 G CA 0.562 45.660 45.100 -0.003 0.000 0.641 29 G HN 0.411 nan 8.290 nan 0.000 0.530 30 Q N 0.814 120.653 119.800 0.065 0.000 2.342 30 Q HA 0.584 4.915 4.340 -0.015 0.000 0.267 30 Q C -2.435 173.646 176.000 0.135 0.000 1.038 30 Q CA -2.018 53.840 55.803 0.091 0.000 0.832 30 Q CB 2.854 31.652 28.738 0.100 0.000 1.323 30 Q HN 0.201 nan 8.270 nan 0.000 0.448 31 P HA 0.117 nan 4.420 nan 0.000 0.276 31 P C -1.253 176.123 177.300 0.127 0.000 1.230 31 P CA -0.044 63.128 63.100 0.120 0.000 0.776 31 P CB 0.715 32.463 31.700 0.080 0.000 0.888 32 M N 1.917 121.616 119.600 0.165 0.000 2.421 32 M HA 0.315 4.786 4.480 -0.015 0.000 0.287 32 M C -1.147 175.204 176.300 0.086 0.000 1.183 32 M CA -0.282 55.071 55.300 0.087 0.000 0.916 32 M CB 2.297 34.941 32.600 0.073 0.000 1.701 32 M HN 0.074 nan 8.290 nan 0.000 0.470 33 T N 3.952 118.495 114.554 -0.019 0.000 2.817 33 T HA 0.500 4.841 4.350 -0.015 0.000 0.293 33 T C -1.043 173.588 174.700 -0.115 0.000 0.964 33 T CA 0.123 62.231 62.100 0.013 0.000 1.085 33 T CB 0.055 68.922 68.868 -0.002 0.000 0.921 33 T HN 0.348 nan 8.240 nan 0.000 0.502 34 F N 2.134 122.078 119.950 -0.010 0.000 2.469 34 F HA 0.576 5.093 4.527 -0.016 0.000 0.332 34 F C 0.509 176.289 175.800 -0.035 0.000 1.103 34 F CA -1.216 56.762 58.000 -0.036 0.000 0.979 34 F CB 1.524 40.472 39.000 -0.086 0.000 1.137 34 F HN 0.299 nan 8.300 nan 0.000 0.463 35 R N 3.470 124.029 120.500 0.098 0.000 2.312 35 R HA 0.496 4.827 4.340 -0.015 0.000 0.311 35 R C -1.357 174.973 176.300 0.050 0.000 1.004 35 R CA -0.350 55.783 56.100 0.055 0.000 0.902 35 R CB 0.469 30.785 30.300 0.026 0.000 1.073 35 R HN 0.731 nan 8.270 nan 0.000 0.457 36 L N 5.877 127.115 121.223 0.024 0.000 2.418 36 L HA 0.164 4.495 4.340 -0.015 0.000 0.274 36 L C 0.296 177.145 176.870 -0.035 0.000 1.135 36 L CA -0.205 54.630 54.840 -0.008 0.000 0.870 36 L CB 0.321 42.381 42.059 0.001 0.000 1.154 36 L HN 0.551 nan 8.230 nan 0.000 0.462 37 L N 5.315 126.463 121.223 -0.125 0.000 2.485 37 L HA -0.005 4.326 4.340 -0.015 0.000 0.275 37 L C 1.073 177.937 176.870 -0.011 0.000 1.207 37 L CA 0.121 54.869 54.840 -0.153 0.000 0.855 37 L CB 0.405 42.158 42.059 -0.509 0.000 1.114 37 L HN 0.670 nan 8.230 nan 0.000 0.485 38 L N 1.598 122.843 121.223 0.036 0.000 4.884 38 L HA -0.192 4.139 4.340 -0.015 0.000 0.430 38 L C -0.282 176.612 176.870 0.039 0.000 1.087 38 L CA 0.331 55.216 54.840 0.076 0.000 1.033 38 L CB -1.931 40.233 42.059 0.174 0.000 2.030 38 L HN 0.547 nan 8.230 nan 0.000 0.762 39 V N -4.437 115.486 119.914 0.015 0.000 2.876 39 V HA 0.812 4.923 4.120 -0.015 0.000 0.312 39 V C -0.568 175.503 176.094 -0.039 0.000 1.085 39 V CA -0.760 61.532 62.300 -0.014 0.000 0.945 39 V CB 2.711 34.531 31.823 -0.005 0.000 1.017 39 V HN 0.053 nan 8.190 nan 0.000 0.428 40 D N 2.936 123.294 120.400 -0.070 0.000 2.425 40 D HA 0.552 5.183 4.640 -0.015 0.000 0.240 40 D C 0.231 176.485 176.300 -0.078 0.000 1.080 40 D CA 0.111 54.063 54.000 -0.080 0.000 0.836 40 D CB 1.980 42.705 40.800 -0.126 0.000 1.125 40 D HN 1.035 nan 8.370 nan 0.000 0.525 41 T N -0.648 113.871 114.554 -0.058 0.000 2.934 41 T HA 0.652 4.993 4.350 -0.015 0.000 0.283 41 T C -2.589 172.082 174.700 -0.048 0.000 1.005 41 T CA -2.157 59.907 62.100 -0.061 0.000 1.041 41 T CB 1.604 70.450 68.868 -0.037 0.000 1.042 41 T HN -0.079 nan 8.240 nan 0.000 0.505 42 P HA 0.284 nan 4.420 nan 0.000 0.269 42 P C -0.491 176.808 177.300 -0.001 0.000 1.209 42 P CA -0.192 62.898 63.100 -0.016 0.000 0.776 42 P CB 0.348 32.057 31.700 0.015 0.000 0.876 43 E N -0.258 119.947 120.200 0.008 0.000 2.221 43 E HA 0.280 4.621 4.350 -0.015 0.000 0.268 43 E C 0.679 177.292 176.600 0.021 0.000 0.933 43 E CA -0.521 55.888 56.400 0.015 0.000 0.809 43 E CB 1.075 30.789 29.700 0.023 0.000 1.190 43 E HN 0.429 nan 8.360 nan 0.000 0.406 44 T N -1.270 113.289 114.554 0.009 0.000 3.057 44 T HA 0.144 4.485 4.350 -0.015 0.000 0.254 44 T C 0.767 175.455 174.700 -0.020 0.000 1.094 44 T CA 0.393 62.492 62.100 -0.002 0.000 1.088 44 T CB 0.245 69.108 68.868 -0.008 0.000 0.934 44 T HN 0.082 nan 8.240 nan 0.000 0.497 45 K N 0.055 120.440 120.400 -0.025 0.000 2.552 45 K HA 0.529 4.840 4.320 -0.015 0.000 0.288 45 K C -0.130 176.497 176.600 0.046 0.000 0.976 45 K CA -0.587 55.651 56.287 -0.081 0.000 1.407 45 K CB 0.297 32.743 32.500 -0.090 0.000 1.832 45 K HN 0.345 nan 8.250 nan 0.000 0.806 46 H N -0.089 118.956 119.070 -0.041 0.000 2.731 46 H HA 0.372 4.919 4.556 -0.016 0.000 0.368 46 H C -2.316 172.985 175.328 -0.045 0.000 1.168 46 H CA -2.431 53.595 56.048 -0.037 0.000 1.181 46 H CB 2.018 31.760 29.762 -0.034 0.000 1.743 46 H HN 0.357 nan 8.280 nan 0.000 0.547 47 P HA 0.324 nan 4.420 nan 0.000 0.293 47 P C -0.751 176.546 177.300 -0.005 0.000 1.291 47 P CA -0.645 62.455 63.100 -0.001 0.000 0.867 47 P CB 2.265 33.941 31.700 -0.039 0.000 1.074 48 K N 0.830 121.203 120.400 -0.045 0.000 2.395 48 K HA 0.277 4.588 4.320 -0.015 0.000 0.272 48 K C -0.314 176.212 176.600 -0.122 0.000 0.984 48 K CA -0.663 55.482 56.287 -0.237 0.000 0.816 48 K CB 0.567 32.902 32.500 -0.276 0.000 1.504 48 K HN 0.417 nan 8.250 nan 0.000 0.375 49 K N 0.627 120.905 120.400 -0.204 0.000 3.048 49 K HA -0.288 4.023 4.320 -0.015 0.000 0.274 49 K C 0.724 177.381 176.600 0.095 0.000 1.098 49 K CA 1.187 57.453 56.287 -0.035 0.000 0.807 49 K CB -1.912 30.569 32.500 -0.031 0.000 1.217 49 K HN 1.033 nan 8.250 nan 0.000 0.477 50 G N -0.487 108.489 108.800 0.293 0.000 3.127 50 G HA2 -0.364 3.587 3.960 -0.015 0.000 0.280 50 G HA3 -0.364 3.587 3.960 -0.015 0.000 0.280 50 G C -0.068 174.900 174.900 0.114 0.000 1.491 50 G CA -0.081 45.155 45.100 0.227 0.000 1.029 50 G HN 0.365 nan 8.290 nan 0.000 0.582 51 V N 3.168 123.111 119.914 0.047 0.000 2.284 51 V HA 0.443 4.554 4.120 -0.015 0.000 0.260 51 V C 0.557 176.653 176.094 0.003 0.000 1.084 51 V CA -0.003 62.306 62.300 0.016 0.000 0.894 51 V CB 0.358 32.177 31.823 -0.006 0.000 1.119 51 V HN 0.597 nan 8.190 nan 0.000 0.484 52 E N 2.356 122.561 120.200 0.008 0.000 2.410 52 E HA 0.204 4.545 4.350 -0.015 0.000 0.255 52 E C 0.146 176.724 176.600 -0.037 0.000 1.194 52 E CA -0.661 55.732 56.400 -0.011 0.000 0.955 52 E CB 0.688 30.387 29.700 -0.002 0.000 0.988 52 E HN 0.474 nan 8.360 nan 0.000 0.461 53 K N 1.055 121.418 120.400 -0.062 0.000 2.383 53 K HA -0.039 4.272 4.320 -0.015 0.000 0.286 53 K C -1.151 175.399 176.600 -0.083 0.000 1.051 53 K CA 0.316 56.507 56.287 -0.161 0.000 0.974 53 K CB -0.137 32.250 32.500 -0.189 0.000 0.968 53 K HN 0.601 nan 8.250 nan 0.000 0.475 54 Y N 0.894 121.156 120.300 -0.064 0.000 4.928 54 Y HA -0.251 4.294 4.550 -0.007 0.000 0.272 54 Y C 1.389 177.253 175.900 -0.061 0.000 0.889 54 Y CA 1.117 59.172 58.100 -0.074 0.000 1.783 54 Y CB -1.910 36.480 38.460 -0.117 0.000 1.218 54 Y HN 0.797 nan 8.280 nan 0.000 0.500 55 G N 0.223 109.054 108.800 0.052 0.000 2.433 55 G HA2 -0.186 3.765 3.960 -0.015 0.000 0.216 55 G HA3 -0.186 3.765 3.960 -0.015 0.000 0.216 55 G C -0.542 174.375 174.900 0.029 0.000 1.186 55 G CA 1.652 46.769 45.100 0.029 0.000 0.779 55 G HN 0.393 nan 8.290 nan 0.000 0.543 56 P HA 0.020 nan 4.420 nan 0.000 0.218 56 P C 1.431 178.758 177.300 0.046 0.000 1.149 56 P CA 1.172 64.283 63.100 0.019 0.000 0.817 56 P CB 0.109 31.808 31.700 -0.001 0.000 0.785 57 E N -0.107 120.132 120.200 0.066 0.000 2.031 57 E HA -0.146 4.195 4.350 -0.015 0.000 0.193 57 E C 2.193 178.860 176.600 0.113 0.000 0.994 57 E CA 1.682 58.145 56.400 0.104 0.000 0.800 57 E CB -1.143 28.655 29.700 0.164 0.000 0.752 57 E HN 0.099 nan 8.360 nan 0.000 0.447 58 A N 0.124 122.992 122.820 0.081 0.000 1.902 58 A HA -0.205 4.106 4.320 -0.015 0.000 0.217 58 A C 2.308 179.957 177.584 0.108 0.000 1.181 58 A CA 1.894 53.966 52.037 0.058 0.000 0.623 58 A CB -0.832 18.171 19.000 0.005 0.000 0.818 58 A HN 0.251 nan 8.150 nan 0.000 0.443 59 S N -0.496 115.250 115.700 0.076 0.000 2.368 59 S HA -0.016 4.445 4.470 -0.015 0.000 0.225 59 S C 2.115 176.762 174.600 0.078 0.000 1.030 59 S CA 1.486 59.725 58.200 0.065 0.000 0.999 59 S CB -0.409 62.813 63.200 0.036 0.000 0.844 59 S HN 0.792 nan 8.310 nan 0.000 0.459 60 A N 0.004 122.877 122.820 0.089 0.000 2.014 60 A HA 0.098 4.409 4.320 -0.015 0.000 0.218 60 A C 1.884 179.526 177.584 0.096 0.000 1.163 60 A CA 1.042 53.123 52.037 0.074 0.000 0.652 60 A CB -0.831 18.207 19.000 0.065 0.000 0.808 60 A HN 0.661 nan 8.150 nan 0.000 0.449 61 F N 1.148 121.098 119.950 -0.001 0.000 2.084 61 F HA -0.142 4.377 4.527 -0.013 0.000 0.296 61 F C 2.516 178.309 175.800 -0.011 0.000 1.111 61 F CA 2.319 60.316 58.000 -0.005 0.000 1.224 61 F CB -0.512 38.484 39.000 -0.007 0.000 0.991 61 F HN 0.196 nan 8.300 nan 0.000 0.471 62 T N 0.835 115.513 114.554 0.206 0.000 2.684 62 T HA -0.275 4.066 4.350 -0.015 0.000 0.267 62 T C 1.982 176.668 174.700 -0.022 0.000 1.036 62 T CA 1.870 64.019 62.100 0.081 0.000 1.148 62 T CB -0.412 68.517 68.868 0.102 0.000 0.863 62 T HN 0.271 nan 8.240 nan 0.000 0.436 63 K N 1.139 121.535 120.400 -0.007 0.000 2.020 63 K HA -0.182 4.129 4.320 -0.015 0.000 0.212 63 K C 2.280 178.842 176.600 -0.063 0.000 1.050 63 K CA 1.515 57.787 56.287 -0.025 0.000 0.929 63 K CB -0.113 32.383 32.500 -0.006 0.000 0.714 63 K HN 0.182 nan 8.250 nan 0.000 0.443 64 K N 0.279 120.623 120.400 -0.093 0.000 2.063 64 K HA -0.181 4.130 4.320 -0.015 0.000 0.208 64 K C 2.264 178.765 176.600 -0.165 0.000 1.048 64 K CA 1.896 58.108 56.287 -0.124 0.000 0.928 64 K CB -0.168 32.242 32.500 -0.150 0.000 0.713 64 K HN 0.322 nan 8.250 nan 0.000 0.442 65 M N 0.630 120.081 119.600 -0.248 0.000 2.132 65 M HA -0.155 4.316 4.480 -0.015 0.000 0.263 65 M C 1.843 178.064 176.300 -0.131 0.000 1.065 65 M CA 1.417 56.570 55.300 -0.246 0.000 1.122 65 M CB 0.208 32.602 32.600 -0.343 0.000 1.365 65 M HN -0.104 nan 8.290 nan 0.000 0.411 66 V N 0.094 119.950 119.914 -0.096 0.000 2.591 66 V HA -0.146 3.965 4.120 -0.015 0.000 0.249 66 V C 1.963 178.028 176.094 -0.049 0.000 1.053 66 V CA 1.546 63.809 62.300 -0.061 0.000 1.068 66 V CB -0.791 31.004 31.823 -0.046 0.000 0.689 66 V HN 0.481 nan 8.190 nan 0.000 0.462 67 E N 0.799 120.968 120.200 -0.051 0.000 2.106 67 E HA -0.185 4.156 4.350 -0.015 0.000 0.192 67 E C 1.393 177.970 176.600 -0.038 0.000 0.984 67 E CA 1.397 57.774 56.400 -0.038 0.000 0.806 67 E CB -0.210 29.468 29.700 -0.035 0.000 0.750 67 E HN 0.677 nan 8.360 nan 0.000 0.458 68 N N 0.180 118.849 118.700 -0.052 0.000 2.370 68 N HA 0.103 4.834 4.740 -0.015 0.000 0.198 68 N C -0.413 175.073 175.510 -0.040 0.000 1.156 68 N CA -0.383 52.640 53.050 -0.046 0.000 0.839 68 N CB 0.611 39.063 38.487 -0.059 0.000 0.989 68 N HN 0.020 nan 8.380 nan 0.000 0.468 69 A N 0.674 123.472 122.820 -0.037 0.000 2.316 69 A HA 0.224 4.535 4.320 -0.015 0.000 0.284 69 A C 1.002 178.576 177.584 -0.017 0.000 1.115 69 A CA -0.498 51.523 52.037 -0.027 0.000 0.812 69 A CB 0.742 19.726 19.000 -0.026 0.000 1.064 69 A HN 0.163 nan 8.150 nan 0.000 0.489 70 K N 0.672 121.065 120.400 -0.012 0.000 2.062 70 K HA -0.022 4.289 4.320 -0.015 0.000 0.205 70 K C -0.141 176.457 176.600 -0.004 0.000 1.051 70 K CA 1.115 57.398 56.287 -0.007 0.000 0.941 70 K CB -0.080 32.416 32.500 -0.006 0.000 0.719 70 K HN 0.572 nan 8.250 nan 0.000 0.440 71 K N 1.238 121.637 120.400 -0.002 0.000 2.471 71 K HA 0.332 4.643 4.320 -0.015 0.000 0.252 71 K C -1.340 175.262 176.600 0.004 0.000 0.938 71 K CA -0.442 55.846 56.287 0.001 0.000 0.796 71 K CB 2.935 35.437 32.500 0.002 0.000 1.161 71 K HN -0.224 nan 8.250 nan 0.000 0.425 72 V N 2.836 122.750 119.914 -0.001 0.000 2.427 72 V HA 0.366 4.477 4.120 -0.015 0.000 0.286 72 V C -0.387 175.704 176.094 -0.006 0.000 1.034 72 V CA -0.651 61.645 62.300 -0.007 0.000 0.893 72 V CB 1.480 33.283 31.823 -0.034 0.000 0.982 72 V HN 0.750 nan 8.190 nan 0.000 0.452 73 E N 2.325 122.533 120.200 0.015 0.000 2.317 73 E HA 0.688 5.029 4.350 -0.015 0.000 0.270 73 E C -1.240 175.347 176.600 -0.022 0.000 0.885 73 E CA -0.852 55.548 56.400 0.000 0.000 0.760 73 E CB 2.825 32.522 29.700 -0.005 0.000 1.227 73 E HN 0.587 nan 8.360 nan 0.000 0.434 74 V N -1.146 118.684 119.914 -0.140 0.000 2.581 74 V HA 0.608 4.719 4.120 -0.015 0.000 0.303 74 V C -0.494 175.461 176.094 -0.232 0.000 1.041 74 V CA -0.631 61.474 62.300 -0.325 0.000 0.907 74 V CB 1.717 33.065 31.823 -0.792 0.000 0.994 74 V HN 0.812 nan 8.190 nan 0.000 0.442 75 E N 3.270 123.382 120.200 -0.147 0.000 2.279 75 E HA 0.474 4.815 4.350 -0.015 0.000 0.252 75 E C -1.431 175.147 176.600 -0.036 0.000 0.894 75 E CA -0.646 55.758 56.400 0.007 0.000 0.785 75 E CB 1.183 31.103 29.700 0.367 0.000 1.237 75 E HN 0.701 nan 8.360 nan 0.000 0.418 76 F N 2.088 122.066 119.950 0.047 0.000 2.410 76 F HA 0.135 4.653 4.527 -0.014 0.000 0.334 76 F C 1.401 177.261 175.800 0.100 0.000 1.134 76 F CA -0.020 58.005 58.000 0.041 0.000 1.227 76 F CB 0.550 39.561 39.000 0.020 0.000 1.194 76 F HN 0.473 nan 8.300 nan 0.000 0.571 77 D N 0.655 121.211 120.400 0.260 0.000 2.453 77 D HA 0.153 4.784 4.640 -0.015 0.000 0.282 77 D C 0.787 177.190 176.300 0.172 0.000 1.222 77 D CA -0.177 53.956 54.000 0.221 0.000 1.079 77 D CB 0.799 41.698 40.800 0.166 0.000 1.128 77 D HN 0.427 nan 8.370 nan 0.000 0.568 78 K N -0.621 119.853 120.400 0.125 0.000 2.418 78 K HA 0.173 4.484 4.320 -0.015 0.000 0.195 78 K C 1.052 177.695 176.600 0.071 0.000 1.035 78 K CA 0.053 56.397 56.287 0.094 0.000 1.003 78 K CB 0.457 33.003 32.500 0.075 0.000 0.793 78 K HN 0.278 nan 8.250 nan 0.000 0.494 79 G N 1.148 109.990 108.800 0.070 0.000 3.019 79 G HA2 0.054 4.005 3.960 -0.015 0.000 0.152 79 G HA3 0.054 4.005 3.960 -0.015 0.000 0.152 79 G C -0.652 174.264 174.900 0.028 0.000 1.320 79 G CA -0.551 44.577 45.100 0.048 0.000 1.013 79 G HN 0.029 nan 8.290 nan 0.000 0.593 80 Q N 0.043 119.852 119.800 0.015 0.000 2.395 80 Q HA 0.216 4.547 4.340 -0.015 0.000 0.271 80 Q C 0.069 176.068 176.000 -0.002 0.000 1.026 80 Q CA 0.193 55.990 55.803 -0.011 0.000 0.900 80 Q CB 1.426 30.151 28.738 -0.022 0.000 1.266 80 Q HN 0.581 nan 8.270 nan 0.000 0.430 81 R N 0.210 120.681 120.500 -0.048 0.000 2.362 81 R HA 0.112 4.443 4.340 -0.015 0.000 0.227 81 R C 0.217 176.517 176.300 -0.000 0.000 0.905 81 R CA 0.644 56.723 56.100 -0.035 0.000 1.067 81 R CB 0.699 30.776 30.300 -0.371 0.000 1.078 81 R HN 0.876 nan 8.270 nan 0.000 0.516 82 T N -1.497 113.034 114.554 -0.038 0.000 2.906 82 T HA 0.333 4.674 4.350 -0.015 0.000 0.295 82 T C -0.693 173.984 174.700 -0.038 0.000 1.061 82 T CA -1.158 60.915 62.100 -0.045 0.000 1.000 82 T CB 2.318 71.144 68.868 -0.070 0.000 1.103 82 T HN -0.007 nan 8.240 nan 0.000 0.486 83 D N 0.678 121.063 120.400 -0.024 0.000 2.539 83 D HA 0.241 4.872 4.640 -0.015 0.000 0.276 83 D C 1.261 177.524 176.300 -0.061 0.000 1.206 83 D CA -0.946 53.040 54.000 -0.023 0.000 1.081 83 D CB 0.632 41.455 40.800 0.039 0.000 1.142 83 D HN 0.761 nan 8.370 nan 0.000 0.595 84 K N -1.205 119.117 120.400 -0.131 0.000 2.504 84 K HA -0.097 4.214 4.320 -0.015 0.000 0.195 84 K C 0.660 177.038 176.600 -0.369 0.000 1.036 84 K CA 0.828 56.946 56.287 -0.281 0.000 0.984 84 K CB -0.458 31.802 32.500 -0.400 0.000 0.788 84 K HN 0.393 nan 8.250 nan 0.000 0.488 85 Y N 0.528 120.804 120.300 -0.041 0.000 2.468 85 Y HA 0.237 4.779 4.550 -0.014 0.000 0.268 85 Y C 1.367 177.241 175.900 -0.043 0.000 1.177 85 Y CA 0.191 58.270 58.100 -0.035 0.000 1.265 85 Y CB 1.050 39.494 38.460 -0.027 0.000 1.103 85 Y HN 0.362 nan 8.280 nan 0.000 0.522 86 G N 0.740 109.559 108.800 0.033 0.000 2.176 86 G HA2 -0.271 3.680 3.960 -0.015 0.000 0.253 86 G HA3 -0.271 3.680 3.960 -0.015 0.000 0.253 86 G C 0.239 175.119 174.900 -0.034 0.000 0.979 86 G CA -0.450 44.647 45.100 -0.005 0.000 0.641 86 G HN 0.314 nan 8.290 nan 0.000 0.530 87 R N 0.471 120.963 120.500 -0.014 0.000 2.410 87 R HA 0.521 4.852 4.340 -0.015 0.000 0.288 87 R C 1.014 177.210 176.300 -0.173 0.000 1.051 87 R CA -0.044 56.000 56.100 -0.094 0.000 1.021 87 R CB 0.961 31.244 30.300 -0.028 0.000 1.032 87 R HN 0.277 nan 8.270 nan 0.000 0.481 88 G N 2.581 111.124 108.800 -0.428 0.000 2.398 88 G HA2 0.227 4.178 3.960 -0.015 0.000 0.246 88 G HA3 0.227 4.178 3.960 -0.015 0.000 0.246 88 G C -0.297 174.541 174.900 -0.105 0.000 1.289 88 G CA -0.502 44.311 45.100 -0.477 0.000 0.869 88 G HN 0.364 nan 8.290 nan 0.000 0.543 89 L N 2.060 123.342 121.223 0.098 0.000 2.294 89 L HA 0.670 5.001 4.340 -0.015 0.000 0.283 89 L C 0.411 177.313 176.870 0.053 0.000 1.015 89 L CA -0.327 54.557 54.840 0.074 0.000 0.831 89 L CB 1.188 43.273 42.059 0.043 0.000 1.217 89 L HN 0.727 nan 8.230 nan 0.000 0.420 90 A N 2.473 125.251 122.820 -0.071 0.000 2.599 90 A HA 0.720 5.031 4.320 -0.015 0.000 0.290 90 A C -1.942 175.440 177.584 -0.336 0.000 1.101 90 A CA -0.544 51.336 52.037 -0.262 0.000 0.674 90 A CB 0.960 19.742 19.000 -0.364 0.000 1.277 90 A HN 0.385 nan 8.150 nan 0.000 0.419 91 Y N 0.255 120.527 120.300 -0.046 0.000 2.327 91 Y HA 0.584 5.124 4.550 -0.016 0.000 0.336 91 Y C 0.335 176.114 175.900 -0.201 0.000 1.035 91 Y CA -0.148 57.901 58.100 -0.085 0.000 1.165 91 Y CB 0.832 39.334 38.460 0.070 0.000 1.181 91 Y HN 0.409 nan 8.280 nan 0.000 0.494 92 I N 4.090 124.565 120.570 -0.159 0.000 2.412 92 I HA 0.322 4.483 4.170 -0.015 0.000 0.296 92 I C -1.062 174.894 176.117 -0.269 0.000 0.987 92 I CA -0.962 60.232 61.300 -0.178 0.000 1.180 92 I CB 1.318 39.216 38.000 -0.170 0.000 1.340 92 I HN 0.498 nan 8.210 nan 0.000 0.455 93 Y N 3.908 124.170 120.300 -0.062 0.000 2.364 93 Y HA 0.640 5.182 4.550 -0.013 0.000 0.340 93 Y C 0.169 176.039 175.900 -0.050 0.000 0.975 93 Y CA -0.912 57.164 58.100 -0.040 0.000 1.089 93 Y CB 2.014 40.452 38.460 -0.036 0.000 1.192 93 Y HN 0.548 nan 8.280 nan 0.000 0.454 94 A N 2.510 125.379 122.820 0.083 0.000 2.273 94 A HA 0.480 4.791 4.320 -0.015 0.000 0.315 94 A C -0.428 177.182 177.584 0.044 0.000 1.256 94 A CA -0.706 51.349 52.037 0.031 0.000 0.851 94 A CB 0.055 19.043 19.000 -0.021 0.000 1.172 94 A HN 0.910 nan 8.150 nan 0.000 0.508 95 D N 2.142 122.562 120.400 0.034 0.000 2.686 95 D HA -0.219 4.412 4.640 -0.015 0.000 0.235 95 D C 1.237 177.563 176.300 0.043 0.000 1.160 95 D CA 2.477 56.492 54.000 0.025 0.000 0.645 95 D CB -1.189 39.616 40.800 0.008 0.000 1.039 95 D HN 1.834 nan 8.370 nan 0.000 0.423 96 G N -0.690 108.154 108.800 0.073 0.000 2.234 96 G HA2 -0.362 3.589 3.960 -0.015 0.000 0.260 96 G HA3 -0.362 3.589 3.960 -0.015 0.000 0.260 96 G C 0.341 175.354 174.900 0.188 0.000 0.987 96 G CA 0.663 45.810 45.100 0.078 0.000 0.625 96 G HN 0.461 nan 8.290 nan 0.000 0.532 97 K N 0.496 120.998 120.400 0.170 0.000 2.213 97 K HA 0.482 4.793 4.320 -0.015 0.000 0.270 97 K C 0.291 176.935 176.600 0.074 0.000 1.002 97 K CA -0.706 55.661 56.287 0.134 0.000 0.868 97 K CB 1.370 33.907 32.500 0.060 0.000 1.093 97 K HN 0.245 nan 8.250 nan 0.000 0.454 98 M N 4.467 124.037 119.600 -0.051 0.000 2.251 98 M HA -0.035 4.436 4.480 -0.015 0.000 0.346 98 M C 0.851 177.041 176.300 -0.183 0.000 1.499 98 M CA -0.040 55.009 55.300 -0.419 0.000 1.128 98 M CB 0.741 33.043 32.600 -0.496 0.000 1.809 98 M HN 0.460 nan 8.290 nan 0.000 0.464 99 V N 4.849 124.662 119.914 -0.168 0.000 2.407 99 V HA -0.302 3.809 4.120 -0.015 0.000 0.248 99 V C 1.620 177.715 176.094 0.002 0.000 1.055 99 V CA 2.133 64.417 62.300 -0.027 0.000 1.049 99 V CB -1.023 30.783 31.823 -0.029 0.000 0.662 99 V HN 0.826 nan 8.190 nan 0.000 0.455 100 N N 0.217 118.887 118.700 -0.051 0.000 2.120 100 N HA -0.175 4.556 4.740 -0.015 0.000 0.188 100 N C 1.894 177.393 175.510 -0.019 0.000 1.024 100 N CA 1.339 54.388 53.050 -0.002 0.000 0.852 100 N CB -0.374 38.153 38.487 0.067 0.000 1.003 100 N HN 0.491 nan 8.380 nan 0.000 0.424 101 E N 0.875 121.041 120.200 -0.056 0.000 2.072 101 E HA -0.041 4.300 4.350 -0.015 0.000 0.191 101 E C 1.749 178.314 176.600 -0.057 0.000 0.985 101 E CA 0.892 57.238 56.400 -0.091 0.000 0.801 101 E CB -0.104 29.516 29.700 -0.133 0.000 0.750 101 E HN 0.316 nan 8.360 nan 0.000 0.452 102 A N 1.317 124.145 122.820 0.014 0.000 1.940 102 A HA -0.151 4.160 4.320 -0.015 0.000 0.219 102 A C 2.410 179.960 177.584 -0.058 0.000 1.176 102 A CA 1.162 53.252 52.037 0.089 0.000 0.631 102 A CB -0.694 18.483 19.000 0.295 0.000 0.814 102 A HN 0.293 nan 8.150 nan 0.000 0.446 103 L N -0.757 120.424 121.223 -0.070 0.000 2.046 103 L HA -0.168 4.163 4.340 -0.015 0.000 0.208 103 L C 2.544 179.273 176.870 -0.235 0.000 1.077 103 L CA 1.149 55.819 54.840 -0.284 0.000 0.747 103 L CB -0.454 41.533 42.059 -0.121 0.000 0.896 103 L HN 0.259 nan 8.230 nan 0.000 0.432 104 V N -0.372 119.470 119.914 -0.120 0.000 2.358 104 V HA -0.249 3.863 4.120 -0.015 0.000 0.246 104 V C 2.614 178.673 176.094 -0.059 0.000 1.047 104 V CA 1.664 63.924 62.300 -0.066 0.000 1.035 104 V CB -0.538 31.256 31.823 -0.048 0.000 0.658 104 V HN 0.400 nan 8.190 nan 0.000 0.452 105 R N 0.406 120.852 120.500 -0.090 0.000 2.152 105 R HA -0.113 4.218 4.340 -0.015 0.000 0.232 105 R C 2.004 178.257 176.300 -0.077 0.000 1.117 105 R CA 1.355 57.410 56.100 -0.074 0.000 0.981 105 R CB -0.365 29.897 30.300 -0.064 0.000 0.870 105 R HN 0.418 nan 8.270 nan 0.000 0.451 106 Q N -0.612 119.093 119.800 -0.158 0.000 2.403 106 Q HA 0.197 4.528 4.340 -0.015 0.000 0.203 106 Q C 0.561 176.456 176.000 -0.176 0.000 0.932 106 Q CA 0.781 56.463 55.803 -0.201 0.000 0.945 106 Q CB 0.579 29.055 28.738 -0.437 0.000 1.045 106 Q HN 0.568 nan 8.270 nan 0.000 0.511 107 G N 1.228 109.973 108.800 -0.090 0.000 2.176 107 G HA2 -0.257 3.694 3.960 -0.015 0.000 0.252 107 G HA3 -0.257 3.694 3.960 -0.015 0.000 0.252 107 G C 0.486 175.170 174.900 -0.359 0.000 1.024 107 G CA 0.385 45.429 45.100 -0.093 0.000 0.755 107 G HN 0.419 nan 8.290 nan 0.000 0.507 108 L N -0.609 120.419 121.223 -0.325 0.000 2.728 108 L HA 0.639 4.970 4.340 -0.015 0.000 0.238 108 L C 1.078 177.803 176.870 -0.242 0.000 1.143 108 L CA 0.608 55.249 54.840 -0.333 0.000 0.937 108 L CB 0.235 42.069 42.059 -0.376 0.000 1.225 108 L HN 0.625 nan 8.230 nan 0.000 0.507 109 A N -0.156 122.539 122.820 -0.209 0.000 2.604 109 A HA 0.703 5.014 4.320 -0.015 0.000 0.295 109 A C -1.382 176.150 177.584 -0.086 0.000 1.067 109 A CA -0.763 51.191 52.037 -0.138 0.000 0.683 109 A CB 1.431 20.375 19.000 -0.094 0.000 1.281 109 A HN 0.004 nan 8.150 nan 0.000 0.407 110 K N 0.263 120.620 120.400 -0.072 0.000 2.166 110 K HA 0.659 4.970 4.320 -0.015 0.000 0.245 110 K C -0.556 176.041 176.600 -0.004 0.000 0.967 110 K CA -0.734 55.568 56.287 0.026 0.000 0.863 110 K CB 1.581 34.085 32.500 0.008 0.000 1.107 110 K HN 0.359 nan 8.250 nan 0.000 0.436 111 V N 2.402 122.332 119.914 0.027 0.000 2.521 111 V HA 0.216 4.327 4.120 -0.015 0.000 0.286 111 V C 0.573 176.620 176.094 -0.077 0.000 1.034 111 V CA -0.403 61.895 62.300 -0.004 0.000 1.045 111 V CB 0.419 32.255 31.823 0.021 0.000 0.974 111 V HN 0.898 nan 8.190 nan 0.000 0.480 112 A N 5.220 127.973 122.820 -0.111 0.000 2.346 112 A HA 0.415 4.726 4.320 -0.015 0.000 0.255 112 A C -0.259 177.191 177.584 -0.223 0.000 1.113 112 A CA -0.249 51.642 52.037 -0.244 0.000 0.798 112 A CB 0.024 18.959 19.000 -0.109 0.000 1.073 112 A HN 0.743 nan 8.150 nan 0.000 0.502 113 Y N -0.185 120.089 120.300 -0.043 0.000 2.465 113 Y HA 0.342 4.883 4.550 -0.015 0.000 0.331 113 Y C 0.345 176.035 175.900 -0.350 0.000 1.102 113 Y CA -0.503 57.490 58.100 -0.179 0.000 1.358 113 Y CB 0.396 38.742 38.460 -0.191 0.000 1.213 113 Y HN 0.281 nan 8.280 nan 0.000 0.525 114 V N 4.564 124.368 119.914 -0.183 0.000 2.439 114 V HA 0.145 4.256 4.120 -0.015 0.000 0.282 114 V C -0.723 175.170 176.094 -0.335 0.000 1.039 114 V CA -1.105 61.094 62.300 -0.168 0.000 0.913 114 V CB 0.350 32.157 31.823 -0.025 0.000 0.983 114 V HN 0.556 nan 8.190 nan 0.000 0.460 115 Y N 3.364 123.712 120.300 0.080 0.000 2.478 115 Y HA 0.394 4.934 4.550 -0.015 0.000 0.329 115 Y C 0.754 176.686 175.900 0.053 0.000 0.967 115 Y CA -0.654 57.483 58.100 0.062 0.000 1.255 115 Y CB 0.968 39.461 38.460 0.056 0.000 1.103 115 Y HN 0.497 nan 8.280 nan 0.000 0.497 116 K N 4.397 124.887 120.400 0.149 0.000 2.319 116 K HA 0.090 4.401 4.320 -0.015 0.000 0.265 116 K C -1.731 174.936 176.600 0.112 0.000 1.000 116 K CA -1.172 55.181 56.287 0.109 0.000 0.943 116 K CB 0.649 33.193 32.500 0.074 0.000 0.950 116 K HN 0.394 nan 8.250 nan 0.000 0.485 117 P HA 0.107 nan 4.420 nan 0.000 0.259 117 P C -0.747 176.606 177.300 0.088 0.000 1.530 117 P CA -0.075 63.071 63.100 0.077 0.000 1.022 117 P CB 0.190 31.927 31.700 0.061 0.000 1.514 118 N N 2.709 121.473 118.700 0.107 0.000 3.124 118 N HA 0.035 4.767 4.740 -0.015 0.000 0.284 118 N C 0.519 176.109 175.510 0.133 0.000 1.209 118 N CA 0.141 53.258 53.050 0.111 0.000 1.149 118 N CB -0.426 38.119 38.487 0.096 0.000 1.434 118 N HN 0.318 nan 8.380 nan 0.000 0.529 119 N N -1.588 117.189 118.700 0.129 0.000 2.193 119 N HA 0.011 4.742 4.740 -0.015 0.000 0.236 119 N C 0.523 176.092 175.510 0.097 0.000 1.347 119 N CA -0.198 52.927 53.050 0.126 0.000 0.812 119 N CB -0.184 38.356 38.487 0.088 0.000 1.297 119 N HN -0.167 nan 8.380 nan 0.000 0.499 120 T N 0.231 114.820 114.554 0.058 0.000 2.665 120 T HA -0.135 4.206 4.350 -0.015 0.000 0.268 120 T C 0.610 175.234 174.700 -0.127 0.000 1.035 120 T CA 1.491 63.535 62.100 -0.094 0.000 1.151 120 T CB -0.309 68.413 68.868 -0.243 0.000 0.862 120 T HN 0.409 nan 8.240 nan 0.000 0.438 121 H N 0.463 119.545 119.070 0.019 0.000 2.519 121 H HA 0.312 4.859 4.556 -0.015 0.000 0.289 121 H C 1.836 177.202 175.328 0.063 0.000 1.040 121 H CA -0.151 55.867 56.048 -0.051 0.000 1.165 121 H CB -0.105 29.468 29.762 -0.315 0.000 1.462 121 H HN 0.560 nan 8.280 nan 0.000 0.555 122 E N 0.882 121.182 120.200 0.167 0.000 2.058 122 E HA -0.206 4.136 4.350 -0.015 0.000 0.194 122 E C 1.324 177.986 176.600 0.103 0.000 0.997 122 E CA 1.071 57.549 56.400 0.131 0.000 0.801 122 E CB 0.498 30.255 29.700 0.095 0.000 0.746 122 E HN 0.208 nan 8.360 nan 0.000 0.450 123 Q N -0.233 119.629 119.800 0.102 0.000 2.050 123 Q HA -0.186 4.145 4.340 -0.015 0.000 0.202 123 Q C 2.063 178.128 176.000 0.108 0.000 0.980 123 Q CA 1.739 57.592 55.803 0.085 0.000 0.840 123 Q CB -0.925 27.858 28.738 0.076 0.000 0.898 123 Q HN 0.467 nan 8.270 nan 0.000 0.424 124 H N 0.601 119.688 119.070 0.029 0.000 2.319 124 H HA -0.069 4.479 4.556 -0.013 0.000 0.297 124 H C 1.910 177.236 175.328 -0.003 0.000 1.097 124 H CA 1.679 57.730 56.048 0.004 0.000 1.285 124 H CB -0.306 29.447 29.762 -0.016 0.000 1.368 124 H HN 0.136 nan 8.280 nan 0.000 0.495 125 L N -0.287 120.905 121.223 -0.051 0.000 2.056 125 L HA -0.138 4.193 4.340 -0.015 0.000 0.207 125 L C 2.799 179.621 176.870 -0.080 0.000 1.078 125 L CA 1.316 56.087 54.840 -0.115 0.000 0.749 125 L CB -0.352 41.708 42.059 0.001 0.000 0.901 125 L HN 0.298 nan 8.230 nan 0.000 0.433 126 R N -0.063 120.422 120.500 -0.024 0.000 2.096 126 R HA -0.146 4.185 4.340 -0.015 0.000 0.235 126 R C 2.246 178.512 176.300 -0.057 0.000 1.127 126 R CA 0.888 56.972 56.100 -0.027 0.000 0.968 126 R CB -0.242 30.056 30.300 -0.004 0.000 0.861 126 R HN 0.208 nan 8.270 nan 0.000 0.440 127 K N 0.482 120.850 120.400 -0.053 0.000 2.097 127 K HA -0.022 4.289 4.320 -0.015 0.000 0.206 127 K C 2.103 178.644 176.600 -0.098 0.000 1.049 127 K CA 1.290 57.543 56.287 -0.058 0.000 0.933 127 K CB -0.406 32.086 32.500 -0.012 0.000 0.717 127 K HN 0.017 nan 8.250 nan 0.000 0.442 128 S N 0.832 116.443 115.700 -0.148 0.000 2.387 128 S HA -0.106 4.355 4.470 -0.015 0.000 0.226 128 S C 1.902 176.436 174.600 -0.109 0.000 1.026 128 S CA 0.897 59.010 58.200 -0.146 0.000 0.972 128 S CB -0.008 63.070 63.200 -0.204 0.000 0.814 128 S HN 0.406 nan 8.310 nan 0.000 0.477 129 E N 1.320 121.463 120.200 -0.095 0.000 2.077 129 E HA -0.141 4.200 4.350 -0.015 0.000 0.193 129 E C 2.161 178.627 176.600 -0.223 0.000 0.989 129 E CA 0.959 57.310 56.400 -0.082 0.000 0.800 129 E CB -0.214 29.470 29.700 -0.028 0.000 0.746 129 E HN 0.472 nan 8.360 nan 0.000 0.452 130 A N 0.780 123.482 122.820 -0.197 0.000 1.883 130 A HA -0.280 4.031 4.320 -0.015 0.000 0.217 130 A C 2.127 179.578 177.584 -0.222 0.000 1.186 130 A CA 1.899 53.800 52.037 -0.228 0.000 0.624 130 A CB -0.687 18.225 19.000 -0.147 0.000 0.822 130 A HN 0.279 nan 8.150 nan 0.000 0.444 131 Q N -0.260 119.446 119.800 -0.156 0.000 2.050 131 Q HA -0.054 4.277 4.340 -0.015 0.000 0.202 131 Q C 2.111 178.030 176.000 -0.135 0.000 0.980 131 Q CA 2.301 58.031 55.803 -0.122 0.000 0.840 131 Q CB -0.669 28.019 28.738 -0.083 0.000 0.898 131 Q HN 0.569 nan 8.270 nan 0.000 0.424 132 A N 0.105 122.844 122.820 -0.135 0.000 1.972 132 A HA -0.223 4.088 4.320 -0.015 0.000 0.219 132 A C 1.943 179.402 177.584 -0.208 0.000 1.169 132 A CA 1.798 53.788 52.037 -0.078 0.000 0.635 132 A CB -0.413 18.625 19.000 0.064 0.000 0.810 132 A HN 0.390 nan 8.150 nan 0.000 0.446 133 K N -0.277 119.772 120.400 -0.585 0.000 2.025 133 K HA -0.107 4.204 4.320 -0.015 0.000 0.207 133 K C 2.134 178.553 176.600 -0.302 0.000 1.049 133 K CA 1.526 57.350 56.287 -0.772 0.000 0.933 133 K CB -0.143 31.727 32.500 -1.050 0.000 0.714 133 K HN 0.507 nan 8.250 nan 0.000 0.438 134 K N 1.541 121.797 120.400 -0.240 0.000 2.211 134 K HA -0.177 4.134 4.320 -0.015 0.000 0.204 134 K C 1.058 177.611 176.600 -0.079 0.000 1.047 134 K CA 1.513 57.719 56.287 -0.135 0.000 0.935 134 K CB 0.156 32.583 32.500 -0.121 0.000 0.728 134 K HN 0.177 nan 8.250 nan 0.000 0.452 135 E N 0.354 120.512 120.200 -0.069 0.000 2.474 135 E HA 0.027 4.368 4.350 -0.015 0.000 0.195 135 E C -0.637 175.966 176.600 0.006 0.000 1.039 135 E CA -0.071 56.314 56.400 -0.026 0.000 0.881 135 E CB 0.389 30.077 29.700 -0.020 0.000 0.970 135 E HN 0.181 nan 8.360 nan 0.000 0.486 136 K N 1.120 121.531 120.400 0.019 0.000 3.156 136 K HA -0.194 4.117 4.320 -0.015 0.000 0.266 136 K C -0.602 176.062 176.600 0.107 0.000 0.966 136 K CA 0.311 56.653 56.287 0.092 0.000 0.719 136 K CB -1.689 30.847 32.500 0.061 0.000 1.333 136 K HN 0.243 nan 8.250 nan 0.000 0.468 137 L N 1.184 122.484 121.223 0.129 0.000 2.305 137 L HA 0.150 4.481 4.340 -0.015 0.000 0.281 137 L C 1.445 178.275 176.870 -0.067 0.000 1.085 137 L CA -0.397 54.469 54.840 0.044 0.000 0.813 137 L CB 0.640 42.716 42.059 0.027 0.000 1.157 137 L HN 0.366 nan 8.230 nan 0.000 0.436 138 N N 1.960 120.546 118.700 -0.191 0.000 1.758 138 N HA -0.365 4.366 4.740 -0.015 0.000 0.152 138 N C 1.198 176.190 175.510 -0.864 0.000 0.558 138 N CA 2.278 54.970 53.050 -0.597 0.000 1.229 138 N CB -0.726 37.361 38.487 -0.666 0.000 1.337 138 N HN 0.616 nan 8.380 nan 0.000 0.432 139 I N 0.115 120.026 120.570 -1.098 0.000 2.300 139 I HA -0.230 3.931 4.170 -0.015 0.000 0.252 139 I C 1.502 177.199 176.117 -0.700 0.000 1.119 139 I CA 1.668 62.393 61.300 -0.958 0.000 1.384 139 I CB -0.281 37.032 38.000 -1.145 0.000 1.062 139 I HN 0.413 nan 8.210 nan 0.000 0.426 140 W N 0.468 121.659 121.300 -0.182 0.000 3.388 140 W HA 0.125 4.779 4.660 -0.011 0.000 0.324 140 W C 1.437 177.919 176.519 -0.062 0.000 1.250 140 W CA -0.477 56.809 57.345 -0.098 0.000 1.809 140 W CB -0.084 29.317 29.460 -0.098 0.000 1.083 140 W HN 0.029 nan 8.180 nan 0.000 0.685 141 S N 0.000 115.747 115.700 0.078 0.000 2.498 141 S HA 0.000 4.461 4.470 -0.015 0.000 0.327 141 S CA 0.000 58.253 58.200 0.089 0.000 1.107 141 S CB 0.000 63.242 63.200 0.071 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517