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 1sta_1_A DATA FIRST_RESID 7 DATA SEQUENCE LHKEGATLIK AIDGDTVKLM YKGQPMTFRL LLVDTPETKH PKKGVEKYGP DATA SEQUENCE EASAFTKKMV ENAKKIEVEF 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 0.000 176.966 176.870 0.160 0.000 1.165 7 L CA 0.000 54.911 54.840 0.118 0.000 0.813 7 L CB 0.000 42.126 42.059 0.111 0.000 0.961 8 H N -1.432 117.705 119.070 0.112 0.000 3.046 8 H HA 0.543 5.088 4.556 -0.020 0.000 0.363 8 H C -1.696 173.683 175.328 0.085 0.000 1.203 8 H CA -1.060 55.031 56.048 0.071 0.000 1.169 8 H CB 1.443 31.244 29.762 0.066 0.000 1.851 8 H HN 0.327 nan 8.280 nan 0.000 0.546 9 K N 1.779 122.191 120.400 0.019 0.000 2.237 9 K HA 0.062 4.370 4.320 -0.020 0.000 0.270 9 K C 0.577 177.240 176.600 0.104 0.000 1.015 9 K CA -0.620 55.653 56.287 -0.023 0.000 0.949 9 K CB 0.882 33.330 32.500 -0.087 0.000 0.976 9 K HN 0.617 nan 8.250 nan 0.000 0.472 10 E N 0.992 121.253 120.200 0.102 0.000 1.987 10 E HA -0.068 4.270 4.350 -0.020 0.000 0.200 10 E C 0.990 177.703 176.600 0.188 0.000 0.990 10 E CA 0.965 57.508 56.400 0.238 0.000 0.859 10 E CB -0.356 29.559 29.700 0.359 0.000 0.805 10 E HN 0.751 nan 8.360 nan 0.000 0.499 11 G N -0.721 108.111 108.800 0.054 0.000 2.597 11 G HA2 0.583 4.531 3.960 -0.020 0.000 0.317 11 G HA3 0.583 4.531 3.960 -0.020 0.000 0.317 11 G C -1.058 173.888 174.900 0.076 0.000 1.230 11 G CA 0.082 45.216 45.100 0.057 0.000 0.996 11 G HN 0.368 nan 8.290 nan 0.000 0.490 12 A N -0.493 122.371 122.820 0.073 0.000 2.269 12 A HA 0.891 5.199 4.320 -0.020 0.000 0.327 12 A C 0.472 178.087 177.584 0.053 0.000 1.112 12 A CA -0.056 52.039 52.037 0.098 0.000 0.865 12 A CB 1.113 20.172 19.000 0.099 0.000 1.227 12 A HN 1.400 nan 8.150 nan 0.000 0.498 13 T N -1.128 113.462 114.554 0.061 0.000 2.918 13 T HA 0.557 4.895 4.350 -0.020 0.000 0.286 13 T C -0.336 174.390 174.700 0.043 0.000 1.026 13 T CA -0.634 61.490 62.100 0.040 0.000 1.031 13 T CB 0.966 69.856 68.868 0.037 0.000 1.046 13 T HN 0.814 nan 8.240 nan 0.000 0.479 14 L N 2.452 123.691 121.223 0.027 0.000 2.416 14 L HA 0.422 4.750 4.340 -0.020 0.000 0.272 14 L C 0.455 177.348 176.870 0.039 0.000 1.161 14 L CA 0.020 54.877 54.840 0.030 0.000 0.845 14 L CB -0.165 41.903 42.059 0.014 0.000 1.119 14 L HN 0.854 nan 8.230 nan 0.000 0.464 15 I N 2.373 122.974 120.570 0.051 0.000 2.900 15 I HA 0.204 4.362 4.170 -0.020 0.000 0.251 15 I C 0.266 176.406 176.117 0.038 0.000 1.102 15 I CA 0.022 61.351 61.300 0.048 0.000 1.457 15 I CB 0.126 38.164 38.000 0.062 0.000 1.285 15 I HN 0.573 nan 8.210 nan 0.000 0.459 16 K N 1.043 121.469 120.400 0.042 0.000 2.575 16 K HA 0.543 4.851 4.320 -0.020 0.000 0.255 16 K C -1.570 175.052 176.600 0.037 0.000 0.953 16 K CA -0.548 55.760 56.287 0.034 0.000 0.840 16 K CB 1.798 34.316 32.500 0.031 0.000 1.303 16 K HN 0.061 nan 8.250 nan 0.000 0.438 17 A N 5.078 127.916 122.820 0.029 0.000 2.354 17 A HA 0.352 4.660 4.320 -0.020 0.000 0.281 17 A C 0.659 178.261 177.584 0.030 0.000 1.174 17 A CA -0.409 51.647 52.037 0.031 0.000 0.828 17 A CB -0.165 18.849 19.000 0.024 0.000 1.099 17 A HN 0.820 nan 8.150 nan 0.000 0.516 18 I N 0.854 121.444 120.570 0.033 0.000 2.494 18 I HA 0.092 4.250 4.170 -0.020 0.000 0.250 18 I C 0.724 176.856 176.117 0.025 0.000 1.112 18 I CA 0.864 62.179 61.300 0.025 0.000 1.438 18 I CB 0.043 38.056 38.000 0.022 0.000 1.111 18 I HN 0.860 nan 8.210 nan 0.000 0.431 19 D N -1.459 118.960 120.400 0.031 0.000 3.103 19 D HA 0.116 4.744 4.640 -0.020 0.000 0.337 19 D C 0.949 177.277 176.300 0.045 0.000 1.356 19 D CA 0.073 54.094 54.000 0.034 0.000 0.951 19 D CB 0.100 40.915 40.800 0.026 0.000 1.438 19 D HN -0.101 nan 8.370 nan 0.000 0.562 20 G N -0.788 108.042 108.800 0.050 0.000 2.448 20 G HA2 -0.099 3.849 3.960 -0.020 0.000 0.219 20 G HA3 -0.099 3.849 3.960 -0.020 0.000 0.219 20 G C 0.634 175.569 174.900 0.059 0.000 1.127 20 G CA 1.524 46.663 45.100 0.065 0.000 0.766 20 G HN 0.688 nan 8.290 nan 0.000 0.552 21 D N -1.496 118.932 120.400 0.047 0.000 2.503 21 D HA 0.156 4.784 4.640 -0.020 0.000 0.218 21 D C 0.222 176.550 176.300 0.046 0.000 1.183 21 D CA -0.124 53.905 54.000 0.047 0.000 0.827 21 D CB 0.054 40.885 40.800 0.051 0.000 1.034 21 D HN 0.004 nan 8.370 nan 0.000 0.510 22 T N 0.549 115.130 114.554 0.044 0.000 2.879 22 T HA 0.582 4.920 4.350 -0.020 0.000 0.290 22 T C -0.553 174.183 174.700 0.059 0.000 0.993 22 T CA -0.750 61.380 62.100 0.050 0.000 0.975 22 T CB 2.083 70.968 68.868 0.027 0.000 0.981 22 T HN 0.150 nan 8.240 nan 0.000 0.439 23 V N 0.589 120.556 119.914 0.088 0.000 2.841 23 V HA 0.698 4.806 4.120 -0.020 0.000 0.310 23 V C -0.927 175.249 176.094 0.136 0.000 1.090 23 V CA -1.239 61.112 62.300 0.085 0.000 0.930 23 V CB 1.998 33.854 31.823 0.056 0.000 1.014 23 V HN 0.707 nan 8.190 nan 0.000 0.425 24 K N 4.189 124.655 120.400 0.111 0.000 2.201 24 K HA 0.772 5.080 4.320 -0.020 0.000 0.278 24 K C -1.203 175.483 176.600 0.143 0.000 1.027 24 K CA -0.415 55.955 56.287 0.138 0.000 0.909 24 K CB 1.679 34.234 32.500 0.092 0.000 1.062 24 K HN 0.659 nan 8.250 nan 0.000 0.465 25 L N 2.378 123.731 121.223 0.217 0.000 2.371 25 L HA 0.475 4.803 4.340 -0.020 0.000 0.262 25 L C -0.635 176.373 176.870 0.229 0.000 1.006 25 L CA -1.252 53.701 54.840 0.188 0.000 0.818 25 L CB 1.832 43.974 42.059 0.138 0.000 1.354 25 L HN 0.474 nan 8.230 nan 0.000 0.415 26 M N 2.899 122.603 119.600 0.173 0.000 2.135 26 M HA 0.279 4.747 4.480 -0.020 0.000 0.345 26 M C -1.427 175.011 176.300 0.230 0.000 1.340 26 M CA -0.089 55.313 55.300 0.170 0.000 1.162 26 M CB -0.003 32.657 32.600 0.100 0.000 1.570 26 M HN 0.361 nan 8.290 nan 0.000 0.454 27 Y N 4.755 125.148 120.300 0.155 0.000 2.328 27 Y HA 0.394 4.932 4.550 -0.019 0.000 0.336 27 Y C 0.029 176.020 175.900 0.152 0.000 0.960 27 Y CA -0.953 57.254 58.100 0.178 0.000 1.134 27 Y CB 0.919 39.596 38.460 0.362 0.000 1.166 27 Y HN 0.808 nan 8.280 nan 0.000 0.464 28 K N 4.833 124.995 120.400 -0.397 0.000 3.071 28 K HA -0.243 4.065 4.320 -0.020 0.000 0.262 28 K C 0.899 177.427 176.600 -0.120 0.000 0.977 28 K CA 1.026 57.122 56.287 -0.318 0.000 0.721 28 K CB -1.596 30.588 32.500 -0.527 0.000 1.293 28 K HN 1.348 nan 8.250 nan 0.000 0.475 29 G N -0.247 108.529 108.800 -0.040 0.000 2.155 29 G HA2 -0.317 3.631 3.960 -0.020 0.000 0.257 29 G HA3 -0.317 3.631 3.960 -0.020 0.000 0.257 29 G C -0.251 174.662 174.900 0.023 0.000 0.983 29 G CA 0.719 45.818 45.100 -0.001 0.000 0.676 29 G HN 0.360 nan 8.290 nan 0.000 0.528 30 Q N 0.232 120.062 119.800 0.050 0.000 2.333 30 Q HA 0.458 4.786 4.340 -0.020 0.000 0.267 30 Q C -2.688 173.392 176.000 0.133 0.000 1.012 30 Q CA -2.396 53.456 55.803 0.082 0.000 0.824 30 Q CB 2.579 31.375 28.738 0.096 0.000 1.290 30 Q HN 0.293 nan 8.270 nan 0.000 0.449 31 P HA 0.159 nan 4.420 nan 0.000 0.271 31 P C -0.575 176.801 177.300 0.127 0.000 1.226 31 P CA 0.233 63.406 63.100 0.121 0.000 0.765 31 P CB 0.720 32.468 31.700 0.079 0.000 0.835 32 M N 2.002 121.703 119.600 0.170 0.000 2.386 32 M HA 0.233 4.701 4.480 -0.020 0.000 0.293 32 M C -0.434 175.913 176.300 0.078 0.000 1.120 32 M CA -0.374 54.981 55.300 0.091 0.000 0.909 32 M CB 3.012 35.689 32.600 0.127 0.000 1.661 32 M HN 0.141 nan 8.290 nan 0.000 0.452 33 T N 3.211 117.740 114.554 -0.042 0.000 2.806 33 T HA 0.573 4.911 4.350 -0.020 0.000 0.290 33 T C -0.868 173.733 174.700 -0.165 0.000 0.966 33 T CA 0.021 62.118 62.100 -0.005 0.000 1.060 33 T CB 0.205 69.068 68.868 -0.008 0.000 0.927 33 T HN 0.250 nan 8.240 nan 0.000 0.485 34 F N 2.097 122.044 119.950 -0.006 0.000 2.469 34 F HA 0.653 5.168 4.527 -0.021 0.000 0.332 34 F C 0.411 176.194 175.800 -0.028 0.000 1.103 34 F CA -1.179 56.801 58.000 -0.033 0.000 0.979 34 F CB 1.674 40.623 39.000 -0.085 0.000 1.137 34 F HN 0.262 nan 8.300 nan 0.000 0.463 35 R N 3.198 123.775 120.500 0.128 0.000 2.494 35 R HA 0.542 4.870 4.340 -0.020 0.000 0.305 35 R C -1.543 174.796 176.300 0.066 0.000 0.959 35 R CA -0.546 55.597 56.100 0.071 0.000 0.864 35 R CB 0.722 31.039 30.300 0.029 0.000 1.159 35 R HN 0.724 nan 8.270 nan 0.000 0.446 36 L N 5.627 126.878 121.223 0.045 0.000 2.462 36 L HA 0.157 4.485 4.340 -0.020 0.000 0.272 36 L C 0.313 177.182 176.870 -0.002 0.000 1.166 36 L CA -0.126 54.721 54.840 0.011 0.000 0.880 36 L CB 0.239 42.313 42.059 0.025 0.000 1.142 36 L HN 0.516 nan 8.230 nan 0.000 0.473 37 L N 5.582 126.744 121.223 -0.102 0.000 2.490 37 L HA -0.027 4.300 4.340 -0.020 0.000 0.274 37 L C 1.023 177.915 176.870 0.037 0.000 1.201 37 L CA 0.064 54.831 54.840 -0.122 0.000 0.869 37 L CB 0.314 42.059 42.059 -0.523 0.000 1.123 37 L HN 0.670 nan 8.230 nan 0.000 0.484 38 L N 1.906 123.183 121.223 0.090 0.000 4.496 38 L HA -0.213 4.115 4.340 -0.020 0.000 0.419 38 L C -0.231 176.701 176.870 0.103 0.000 1.139 38 L CA 0.326 55.236 54.840 0.116 0.000 0.975 38 L CB -2.016 40.151 42.059 0.180 0.000 2.099 38 L HN 0.562 nan 8.230 nan 0.000 0.818 39 V N -4.837 115.149 119.914 0.119 0.000 3.130 39 V HA 0.932 5.039 4.120 -0.020 0.000 0.310 39 V C -0.900 175.280 176.094 0.144 0.000 1.158 39 V CA -0.625 61.731 62.300 0.093 0.000 1.029 39 V CB 2.725 34.587 31.823 0.065 0.000 1.057 39 V HN 0.105 nan 8.190 nan 0.000 0.436 40 D N 1.388 121.844 120.400 0.094 0.000 2.788 40 D HA 0.627 5.255 4.640 -0.020 0.000 0.247 40 D C -0.099 176.226 176.300 0.042 0.000 1.236 40 D CA 0.169 54.242 54.000 0.121 0.000 0.898 40 D CB 2.074 42.953 40.800 0.132 0.000 1.401 40 D HN 1.141 nan 8.370 nan 0.000 0.549 41 T N 1.165 115.744 114.554 0.040 0.000 2.899 41 T HA 0.665 5.003 4.350 -0.020 0.000 0.284 41 T C -2.375 172.334 174.700 0.014 0.000 1.004 41 T CA -1.813 60.292 62.100 0.008 0.000 1.043 41 T CB 1.291 70.169 68.868 0.017 0.000 1.013 41 T HN 0.102 nan 8.240 nan 0.000 0.518 42 P HA 0.254 nan 4.420 nan 0.000 0.269 42 P C -0.292 177.018 177.300 0.016 0.000 1.209 42 P CA -0.293 62.812 63.100 0.008 0.000 0.776 42 P CB 0.321 32.029 31.700 0.014 0.000 0.876 43 E N 0.926 121.134 120.200 0.013 0.000 2.384 43 E HA 0.118 4.456 4.350 -0.020 0.000 0.266 43 E C 0.632 177.240 176.600 0.014 0.000 1.012 43 E CA 0.487 56.897 56.400 0.016 0.000 0.901 43 E CB 0.108 29.818 29.700 0.016 0.000 0.967 43 E HN 0.510 nan 8.360 nan 0.000 0.435 44 T N 0.780 115.344 114.554 0.017 0.000 2.975 44 T HA 0.244 4.582 4.350 -0.020 0.000 0.261 44 T C 0.847 175.557 174.700 0.016 0.000 0.984 44 T CA -0.387 61.720 62.100 0.012 0.000 0.911 44 T CB 0.208 69.082 68.868 0.010 0.000 1.127 44 T HN 0.206 nan 8.240 nan 0.000 0.514 45 K N 0.506 120.922 120.400 0.028 0.000 2.312 45 K HA 0.218 4.526 4.320 -0.020 0.000 0.206 45 K C 0.634 177.259 176.600 0.040 0.000 1.121 45 K CA 0.199 56.500 56.287 0.022 0.000 0.923 45 K CB -0.685 31.822 32.500 0.012 0.000 1.162 45 K HN 0.393 nan 8.250 nan 0.000 0.478 46 H N 4.802 123.853 119.070 -0.031 0.000 2.955 46 H HA 0.047 4.590 4.556 -0.021 0.000 0.290 46 H C -1.644 173.672 175.328 -0.020 0.000 1.047 46 H CA -1.386 54.643 56.048 -0.031 0.000 1.484 46 H CB 1.222 30.959 29.762 -0.042 0.000 1.501 46 H HN -0.071 nan 8.280 nan 0.000 0.521 47 P HA -0.198 nan 4.420 nan 0.000 0.218 47 P C 1.296 178.662 177.300 0.110 0.000 1.148 47 P CA 1.155 64.284 63.100 0.049 0.000 0.822 47 P CB 0.434 32.120 31.700 -0.023 0.000 0.784 48 K N 1.145 121.688 120.400 0.239 0.000 2.160 48 K HA -0.145 4.163 4.320 -0.020 0.000 0.206 48 K C 1.895 178.540 176.600 0.076 0.000 1.047 48 K CA 1.791 58.172 56.287 0.156 0.000 0.930 48 K CB -0.483 32.129 32.500 0.186 0.000 0.720 48 K HN 0.088 nan 8.250 nan 0.000 0.450 49 K N -0.863 119.580 120.400 0.071 0.000 2.365 49 K HA 0.212 4.520 4.320 -0.020 0.000 0.195 49 K C 0.408 177.022 176.600 0.024 0.000 1.079 49 K CA 0.360 56.663 56.287 0.026 0.000 0.979 49 K CB 0.576 33.080 32.500 0.006 0.000 0.929 49 K HN 0.375 nan 8.250 nan 0.000 0.523 50 G N 1.127 109.949 108.800 0.037 0.000 2.782 50 G HA2 -0.244 3.704 3.960 -0.020 0.000 0.228 50 G HA3 -0.244 3.704 3.960 -0.020 0.000 0.228 50 G C -0.435 174.470 174.900 0.008 0.000 1.372 50 G CA -0.665 44.445 45.100 0.018 0.000 0.862 50 G HN -0.019 nan 8.290 nan 0.000 0.547 51 V N 1.722 121.633 119.914 -0.005 0.000 2.387 51 V HA 0.276 4.384 4.120 -0.020 0.000 0.260 51 V C 0.942 177.019 176.094 -0.029 0.000 1.054 51 V CA 0.213 62.504 62.300 -0.014 0.000 0.967 51 V CB 0.493 32.304 31.823 -0.021 0.000 1.036 51 V HN 0.621 nan 8.190 nan 0.000 0.481 52 E N 3.374 123.560 120.200 -0.024 0.000 2.373 52 E HA 0.230 4.568 4.350 -0.020 0.000 0.263 52 E C 0.081 176.642 176.600 -0.066 0.000 1.073 52 E CA -0.682 55.696 56.400 -0.036 0.000 0.894 52 E CB 1.239 30.927 29.700 -0.019 0.000 1.008 52 E HN 0.489 nan 8.360 nan 0.000 0.420 53 K N 1.582 121.918 120.400 -0.107 0.000 2.451 53 K HA -0.086 4.222 4.320 -0.020 0.000 0.280 53 K C -0.723 175.783 176.600 -0.158 0.000 1.020 53 K CA 0.301 56.436 56.287 -0.254 0.000 1.008 53 K CB 0.131 32.440 32.500 -0.318 0.000 0.917 53 K HN 0.553 nan 8.250 nan 0.000 0.478 54 Y N 0.098 120.357 120.300 -0.069 0.000 4.936 54 Y HA -0.278 4.266 4.550 -0.010 0.000 0.260 54 Y C 1.334 177.198 175.900 -0.061 0.000 0.928 54 Y CA 0.956 59.010 58.100 -0.077 0.000 1.869 54 Y CB -2.111 36.275 38.460 -0.124 0.000 1.344 54 Y HN 0.916 nan 8.280 nan 0.000 0.521 55 G N 0.089 108.912 108.800 0.038 0.000 2.459 55 G HA2 -0.191 3.756 3.960 -0.020 0.000 0.217 55 G HA3 -0.191 3.756 3.960 -0.020 0.000 0.217 55 G C -0.466 174.451 174.900 0.029 0.000 1.183 55 G CA 1.642 46.757 45.100 0.025 0.000 0.776 55 G HN 0.399 nan 8.290 nan 0.000 0.552 56 P HA -0.038 nan 4.420 nan 0.000 0.216 56 P C 1.475 178.805 177.300 0.050 0.000 1.150 56 P CA 1.372 64.484 63.100 0.021 0.000 0.837 56 P CB 0.068 31.766 31.700 -0.003 0.000 0.786 57 E N -0.384 119.858 120.200 0.070 0.000 2.047 57 E HA -0.093 4.245 4.350 -0.020 0.000 0.191 57 E C 2.166 178.838 176.600 0.119 0.000 0.987 57 E CA 1.457 57.921 56.400 0.107 0.000 0.799 57 E CB -1.321 28.474 29.700 0.157 0.000 0.752 57 E HN 0.110 nan 8.360 nan 0.000 0.449 58 A N 0.534 123.406 122.820 0.086 0.000 1.902 58 A HA -0.203 4.105 4.320 -0.020 0.000 0.217 58 A C 2.345 180.002 177.584 0.123 0.000 1.181 58 A CA 1.919 53.997 52.037 0.070 0.000 0.623 58 A CB -0.738 18.275 19.000 0.023 0.000 0.818 58 A HN 0.208 nan 8.150 nan 0.000 0.443 59 S N 0.029 115.782 115.700 0.089 0.000 2.359 59 S HA -0.100 4.358 4.470 -0.020 0.000 0.224 59 S C 2.326 176.980 174.600 0.091 0.000 1.035 59 S CA 1.353 59.600 58.200 0.079 0.000 1.018 59 S CB -0.565 62.665 63.200 0.050 0.000 0.876 59 S HN 0.825 nan 8.310 nan 0.000 0.448 60 A N 0.768 123.645 122.820 0.095 0.000 1.933 60 A HA -0.065 4.243 4.320 -0.020 0.000 0.218 60 A C 1.899 179.542 177.584 0.097 0.000 1.175 60 A CA 1.353 53.438 52.037 0.080 0.000 0.628 60 A CB -0.836 18.209 19.000 0.076 0.000 0.814 60 A HN 0.478 nan 8.150 nan 0.000 0.444 61 F N 1.186 121.141 119.950 0.009 0.000 2.075 61 F HA -0.172 4.344 4.527 -0.019 0.000 0.297 61 F C 2.597 178.397 175.800 -0.000 0.000 1.113 61 F CA 2.422 60.425 58.000 0.004 0.000 1.218 61 F CB -0.605 38.397 39.000 0.003 0.000 0.984 61 F HN 0.210 nan 8.300 nan 0.000 0.472 62 T N 0.520 115.219 114.554 0.242 0.000 2.684 62 T HA -0.258 4.080 4.350 -0.020 0.000 0.267 62 T C 2.021 176.725 174.700 0.006 0.000 1.036 62 T CA 1.749 63.921 62.100 0.119 0.000 1.148 62 T CB -0.381 68.561 68.868 0.123 0.000 0.863 62 T HN 0.229 nan 8.240 nan 0.000 0.436 63 K N 0.799 121.207 120.400 0.014 0.000 2.032 63 K HA -0.178 4.130 4.320 -0.020 0.000 0.209 63 K C 2.170 178.740 176.600 -0.049 0.000 1.048 63 K CA 1.192 57.474 56.287 -0.009 0.000 0.927 63 K CB 0.037 32.541 32.500 0.007 0.000 0.712 63 K HN 0.065 nan 8.250 nan 0.000 0.441 64 K N 0.630 120.976 120.400 -0.089 0.000 2.057 64 K HA -0.155 4.153 4.320 -0.020 0.000 0.206 64 K C 2.064 178.572 176.600 -0.153 0.000 1.050 64 K CA 1.492 57.706 56.287 -0.121 0.000 0.935 64 K CB -0.417 31.990 32.500 -0.155 0.000 0.715 64 K HN 0.341 nan 8.250 nan 0.000 0.439 65 M N 1.161 120.625 119.600 -0.227 0.000 2.086 65 M HA -0.175 4.293 4.480 -0.020 0.000 0.261 65 M C 2.007 178.242 176.300 -0.108 0.000 1.067 65 M CA 1.689 56.861 55.300 -0.213 0.000 1.116 65 M CB 0.003 32.428 32.600 -0.293 0.000 1.348 65 M HN -0.016 nan 8.290 nan 0.000 0.407 66 V N -2.365 117.504 119.914 -0.075 0.000 2.548 66 V HA -0.125 3.983 4.120 -0.020 0.000 0.249 66 V C 1.699 177.771 176.094 -0.036 0.000 1.055 66 V CA 1.801 64.075 62.300 -0.045 0.000 1.065 66 V CB -1.309 30.496 31.823 -0.030 0.000 0.681 66 V HN 0.516 nan 8.190 nan 0.000 0.462 67 E N 1.241 121.418 120.200 -0.039 0.000 2.106 67 E HA -0.133 4.205 4.350 -0.020 0.000 0.192 67 E C 1.608 178.190 176.600 -0.031 0.000 0.984 67 E CA 1.351 57.734 56.400 -0.028 0.000 0.806 67 E CB -0.195 29.489 29.700 -0.027 0.000 0.750 67 E HN 0.627 nan 8.360 nan 0.000 0.458 68 N N 0.329 119.003 118.700 -0.044 0.000 2.398 68 N HA 0.065 4.793 4.740 -0.020 0.000 0.188 68 N C -0.218 175.273 175.510 -0.031 0.000 1.122 68 N CA 0.130 53.157 53.050 -0.039 0.000 0.866 68 N CB 0.474 38.930 38.487 -0.052 0.000 0.970 68 N HN 0.004 nan 8.380 nan 0.000 0.462 69 A N 0.819 123.621 122.820 -0.029 0.000 2.388 69 A HA 0.216 4.524 4.320 -0.020 0.000 0.257 69 A C 1.104 178.682 177.584 -0.010 0.000 1.095 69 A CA -0.319 51.707 52.037 -0.019 0.000 0.791 69 A CB 0.829 19.820 19.000 -0.015 0.000 1.029 69 A HN 0.083 nan 8.150 nan 0.000 0.489 70 K N 0.601 120.997 120.400 -0.006 0.000 2.167 70 K HA 0.004 4.312 4.320 -0.020 0.000 0.203 70 K C -0.132 176.470 176.600 0.002 0.000 1.052 70 K CA 1.080 57.366 56.287 -0.002 0.000 0.956 70 K CB 0.018 32.517 32.500 -0.001 0.000 0.735 70 K HN 0.598 nan 8.250 nan 0.000 0.451 71 K N 1.020 121.423 120.400 0.005 0.000 2.507 71 K HA 0.399 4.707 4.320 -0.020 0.000 0.251 71 K C -1.113 175.495 176.600 0.014 0.000 0.943 71 K CA -0.316 55.976 56.287 0.009 0.000 0.794 71 K CB 2.420 34.925 32.500 0.009 0.000 1.188 71 K HN -0.094 nan 8.250 nan 0.000 0.428 72 I N 2.799 123.375 120.570 0.011 0.000 2.355 72 I HA 0.228 4.386 4.170 -0.020 0.000 0.288 72 I C -0.284 175.837 176.117 0.008 0.000 0.999 72 I CA -0.467 60.836 61.300 0.004 0.000 1.163 72 I CB 1.532 39.521 38.000 -0.019 0.000 1.316 72 I HN 0.497 nan 8.210 nan 0.000 0.454 73 E N 4.788 125.011 120.200 0.038 0.000 2.221 73 E HA 0.608 4.946 4.350 -0.020 0.000 0.268 73 E C -1.273 175.336 176.600 0.016 0.000 0.933 73 E CA -0.837 55.579 56.400 0.027 0.000 0.809 73 E CB 3.084 32.785 29.700 0.003 0.000 1.190 73 E HN 0.209 nan 8.360 nan 0.000 0.406 74 V N 1.991 121.856 119.914 -0.082 0.000 2.409 74 V HA 0.267 4.375 4.120 -0.020 0.000 0.291 74 V C -0.535 175.432 176.094 -0.212 0.000 1.020 74 V CA -0.541 61.584 62.300 -0.291 0.000 0.848 74 V CB 1.524 32.980 31.823 -0.612 0.000 0.990 74 V HN 0.645 nan 8.190 nan 0.000 0.430 75 E N 4.149 124.273 120.200 -0.127 0.000 2.185 75 E HA 0.509 4.847 4.350 -0.020 0.000 0.261 75 E C -1.409 175.152 176.600 -0.064 0.000 0.879 75 E CA -0.563 55.838 56.400 0.002 0.000 0.756 75 E CB 1.111 31.002 29.700 0.320 0.000 1.152 75 E HN 0.463 nan 8.360 nan 0.000 0.416 76 F N 2.120 122.118 119.950 0.080 0.000 2.380 76 F HA 0.203 4.718 4.527 -0.020 0.000 0.325 76 F C 1.255 177.127 175.800 0.120 0.000 1.136 76 F CA -0.164 57.873 58.000 0.063 0.000 1.171 76 F CB 0.639 39.658 39.000 0.032 0.000 1.230 76 F HN 0.483 nan 8.300 nan 0.000 0.554 77 D N 0.353 120.936 120.400 0.306 0.000 2.496 77 D HA 0.209 4.837 4.640 -0.020 0.000 0.283 77 D C 0.785 177.194 176.300 0.181 0.000 1.214 77 D CA -0.165 53.990 54.000 0.259 0.000 1.089 77 D CB 0.897 41.827 40.800 0.217 0.000 1.141 77 D HN 0.417 nan 8.370 nan 0.000 0.580 78 K N -0.645 119.834 120.400 0.132 0.000 2.305 78 K HA 0.184 4.492 4.320 -0.020 0.000 0.199 78 K C 1.153 177.795 176.600 0.071 0.000 1.047 78 K CA 0.210 56.554 56.287 0.095 0.000 0.976 78 K CB 0.314 32.859 32.500 0.076 0.000 0.765 78 K HN 0.292 nan 8.250 nan 0.000 0.474 79 G N 1.177 110.021 108.800 0.072 0.000 2.882 79 G HA2 0.026 3.974 3.960 -0.020 0.000 0.164 79 G HA3 0.026 3.974 3.960 -0.020 0.000 0.164 79 G C -0.623 174.292 174.900 0.026 0.000 1.429 79 G CA -0.527 44.600 45.100 0.046 0.000 1.059 79 G HN 0.064 nan 8.290 nan 0.000 0.581 80 Q N 0.120 119.926 119.800 0.011 0.000 2.361 80 Q HA 0.201 4.529 4.340 -0.020 0.000 0.276 80 Q C 0.133 176.134 176.000 0.002 0.000 1.022 80 Q CA 0.198 55.991 55.803 -0.016 0.000 0.898 80 Q CB 1.458 30.175 28.738 -0.034 0.000 1.246 80 Q HN 0.583 nan 8.270 nan 0.000 0.410 81 R N 0.360 120.834 120.500 -0.045 0.000 2.334 81 R HA 0.113 4.440 4.340 -0.020 0.000 0.212 81 R C 0.117 176.422 176.300 0.008 0.000 0.897 81 R CA 0.692 56.775 56.100 -0.029 0.000 1.056 81 R CB 0.703 30.797 30.300 -0.345 0.000 1.046 81 R HN 0.880 nan 8.270 nan 0.000 0.513 82 T N -1.243 113.289 114.554 -0.036 0.000 2.909 82 T HA 0.302 4.640 4.350 -0.020 0.000 0.299 82 T C -0.678 173.990 174.700 -0.054 0.000 1.073 82 T CA -1.203 60.867 62.100 -0.051 0.000 0.999 82 T CB 2.326 71.148 68.868 -0.077 0.000 1.098 82 T HN -0.021 nan 8.240 nan 0.000 0.477 83 D N 0.870 121.241 120.400 -0.049 0.000 2.478 83 D HA 0.213 4.841 4.640 -0.020 0.000 0.274 83 D C 1.336 177.550 176.300 -0.144 0.000 1.234 83 D CA -0.993 52.961 54.000 -0.077 0.000 1.069 83 D CB 0.682 41.470 40.800 -0.020 0.000 1.113 83 D HN 0.748 nan 8.370 nan 0.000 0.571 84 K N -1.046 119.195 120.400 -0.265 0.000 2.442 84 K HA -0.143 4.165 4.320 -0.020 0.000 0.198 84 K C 0.600 176.880 176.600 -0.535 0.000 1.042 84 K CA 0.862 56.907 56.287 -0.404 0.000 0.958 84 K CB -0.463 31.736 32.500 -0.501 0.000 0.766 84 K HN 0.372 nan 8.250 nan 0.000 0.474 85 Y N 0.880 121.143 120.300 -0.062 0.000 2.461 85 Y HA 0.246 4.784 4.550 -0.019 0.000 0.277 85 Y C 1.442 177.309 175.900 -0.055 0.000 1.182 85 Y CA 0.146 58.216 58.100 -0.050 0.000 1.276 85 Y CB 0.434 38.866 38.460 -0.046 0.000 1.087 85 Y HN 0.368 nan 8.280 nan 0.000 0.519 86 G N 0.780 109.578 108.800 -0.002 0.000 2.148 86 G HA2 -0.313 3.635 3.960 -0.020 0.000 0.254 86 G HA3 -0.313 3.635 3.960 -0.020 0.000 0.254 86 G C 0.310 175.182 174.900 -0.046 0.000 0.981 86 G CA -0.280 44.804 45.100 -0.025 0.000 0.670 86 G HN 0.347 nan 8.290 nan 0.000 0.528 87 R N 0.397 120.881 120.500 -0.027 0.000 2.357 87 R HA 0.500 4.828 4.340 -0.020 0.000 0.296 87 R C 1.096 177.302 176.300 -0.157 0.000 1.052 87 R CA -0.001 56.045 56.100 -0.091 0.000 0.988 87 R CB 0.990 31.279 30.300 -0.018 0.000 1.025 87 R HN 0.280 nan 8.270 nan 0.000 0.469 88 G N 2.955 111.522 108.800 -0.388 0.000 2.380 88 G HA2 0.148 4.096 3.960 -0.020 0.000 0.242 88 G HA3 0.148 4.096 3.960 -0.020 0.000 0.242 88 G C -0.227 174.646 174.900 -0.045 0.000 1.298 88 G CA -0.425 44.430 45.100 -0.408 0.000 0.878 88 G HN 0.396 nan 8.290 nan 0.000 0.542 89 L N 2.124 123.432 121.223 0.141 0.000 2.295 89 L HA 0.640 4.968 4.340 -0.020 0.000 0.281 89 L C 0.428 177.365 176.870 0.112 0.000 1.018 89 L CA -0.399 54.510 54.840 0.115 0.000 0.841 89 L CB 1.124 43.230 42.059 0.079 0.000 1.218 89 L HN 0.701 nan 8.230 nan 0.000 0.424 90 A N 2.629 125.428 122.820 -0.036 0.000 2.593 90 A HA 0.770 5.078 4.320 -0.020 0.000 0.290 90 A C -1.877 175.496 177.584 -0.351 0.000 1.126 90 A CA -0.496 51.383 52.037 -0.264 0.000 0.695 90 A CB 1.162 19.918 19.000 -0.406 0.000 1.290 90 A HN 0.416 nan 8.150 nan 0.000 0.414 91 Y N 0.716 120.978 120.300 -0.064 0.000 2.326 91 Y HA 0.554 5.092 4.550 -0.021 0.000 0.337 91 Y C 0.215 175.985 175.900 -0.216 0.000 1.023 91 Y CA -0.655 57.380 58.100 -0.109 0.000 1.143 91 Y CB 1.072 39.543 38.460 0.019 0.000 1.183 91 Y HN 0.322 nan 8.280 nan 0.000 0.485 92 I N 4.397 124.853 120.570 -0.190 0.000 2.433 92 I HA 0.257 4.415 4.170 -0.020 0.000 0.292 92 I C -0.962 174.962 176.117 -0.322 0.000 1.001 92 I CA -1.564 59.620 61.300 -0.194 0.000 1.119 92 I CB 1.125 39.012 38.000 -0.187 0.000 1.289 92 I HN 0.518 nan 8.210 nan 0.000 0.438 93 Y N 3.707 123.970 120.300 -0.062 0.000 2.352 93 Y HA 0.641 5.180 4.550 -0.019 0.000 0.339 93 Y C 0.390 176.263 175.900 -0.045 0.000 0.992 93 Y CA -0.913 57.162 58.100 -0.041 0.000 1.100 93 Y CB 2.000 40.434 38.460 -0.042 0.000 1.192 93 Y HN 0.619 nan 8.280 nan 0.000 0.458 94 A N 2.777 125.643 122.820 0.077 0.000 2.293 94 A HA 0.505 4.813 4.320 -0.020 0.000 0.312 94 A C -0.511 177.100 177.584 0.046 0.000 1.309 94 A CA -0.711 51.346 52.037 0.034 0.000 0.839 94 A CB -0.016 18.977 19.000 -0.013 0.000 1.155 94 A HN 0.887 nan 8.150 nan 0.000 0.501 95 D N 2.174 122.601 120.400 0.045 0.000 2.697 95 D HA -0.201 4.427 4.640 -0.020 0.000 0.235 95 D C 1.210 177.541 176.300 0.053 0.000 1.167 95 D CA 2.349 56.370 54.000 0.034 0.000 0.656 95 D CB -1.175 39.633 40.800 0.014 0.000 1.025 95 D HN 1.851 nan 8.370 nan 0.000 0.419 96 G N -0.227 108.627 108.800 0.091 0.000 2.175 96 G HA2 -0.380 3.567 3.960 -0.020 0.000 0.265 96 G HA3 -0.380 3.567 3.960 -0.020 0.000 0.265 96 G C 0.250 175.275 174.900 0.208 0.000 0.979 96 G CA 0.911 46.082 45.100 0.118 0.000 0.663 96 G HN 0.504 nan 8.290 nan 0.000 0.533 97 K N 0.016 120.517 120.400 0.167 0.000 2.213 97 K HA 0.525 4.833 4.320 -0.020 0.000 0.270 97 K C 0.502 177.127 176.600 0.043 0.000 1.002 97 K CA -0.797 55.560 56.287 0.116 0.000 0.868 97 K CB 1.473 34.008 32.500 0.059 0.000 1.093 97 K HN 0.228 nan 8.250 nan 0.000 0.454 98 M N 4.350 123.899 119.600 -0.086 0.000 2.268 98 M HA -0.050 4.418 4.480 -0.020 0.000 0.349 98 M C 0.792 176.989 176.300 -0.172 0.000 1.485 98 M CA 0.022 55.069 55.300 -0.421 0.000 1.094 98 M CB 0.719 33.046 32.600 -0.455 0.000 1.843 98 M HN 0.530 nan 8.290 nan 0.000 0.460 99 V N 4.999 124.822 119.914 -0.152 0.000 2.343 99 V HA -0.318 3.790 4.120 -0.020 0.000 0.247 99 V C 1.644 177.746 176.094 0.014 0.000 1.051 99 V CA 2.345 64.638 62.300 -0.012 0.000 1.036 99 V CB -1.073 30.742 31.823 -0.013 0.000 0.654 99 V HN 0.842 nan 8.190 nan 0.000 0.451 100 N N 0.307 118.989 118.700 -0.030 0.000 2.061 100 N HA -0.210 4.518 4.740 -0.020 0.000 0.193 100 N C 1.926 177.436 175.510 0.000 0.000 1.030 100 N CA 1.611 54.671 53.050 0.017 0.000 0.856 100 N CB -0.373 38.165 38.487 0.086 0.000 1.023 100 N HN 0.490 nan 8.380 nan 0.000 0.424 101 E N 0.817 120.999 120.200 -0.030 0.000 2.072 101 E HA -0.045 4.293 4.350 -0.020 0.000 0.191 101 E C 1.849 178.427 176.600 -0.036 0.000 0.985 101 E CA 0.950 57.314 56.400 -0.060 0.000 0.801 101 E CB -0.200 29.463 29.700 -0.061 0.000 0.750 101 E HN 0.313 nan 8.360 nan 0.000 0.452 102 A N 1.452 124.288 122.820 0.028 0.000 1.917 102 A HA -0.189 4.119 4.320 -0.020 0.000 0.219 102 A C 2.475 180.027 177.584 -0.053 0.000 1.182 102 A CA 1.549 53.649 52.037 0.105 0.000 0.633 102 A CB -0.827 18.357 19.000 0.307 0.000 0.819 102 A HN 0.306 nan 8.150 nan 0.000 0.448 103 L N -0.832 120.337 121.223 -0.089 0.000 2.017 103 L HA -0.172 4.156 4.340 -0.020 0.000 0.208 103 L C 2.567 179.310 176.870 -0.212 0.000 1.073 103 L CA 1.263 55.932 54.840 -0.284 0.000 0.745 103 L CB -0.560 41.429 42.059 -0.117 0.000 0.894 103 L HN 0.254 nan 8.230 nan 0.000 0.432 104 V N -0.247 119.608 119.914 -0.099 0.000 2.343 104 V HA -0.277 3.830 4.120 -0.020 0.000 0.247 104 V C 2.666 178.732 176.094 -0.048 0.000 1.051 104 V CA 1.820 64.093 62.300 -0.046 0.000 1.036 104 V CB -0.569 31.235 31.823 -0.031 0.000 0.654 104 V HN 0.407 nan 8.190 nan 0.000 0.451 105 R N 0.403 120.855 120.500 -0.080 0.000 2.120 105 R HA -0.111 4.217 4.340 -0.020 0.000 0.234 105 R C 2.056 178.313 176.300 -0.071 0.000 1.123 105 R CA 1.349 57.409 56.100 -0.066 0.000 0.975 105 R CB -0.421 29.848 30.300 -0.052 0.000 0.866 105 R HN 0.442 nan 8.270 nan 0.000 0.446 106 Q N -0.390 119.317 119.800 -0.155 0.000 2.482 106 Q HA 0.152 4.479 4.340 -0.020 0.000 0.209 106 Q C 0.616 176.510 176.000 -0.176 0.000 0.961 106 Q CA 0.871 56.553 55.803 -0.201 0.000 0.945 106 Q CB 0.285 28.760 28.738 -0.439 0.000 1.012 106 Q HN 0.586 nan 8.270 nan 0.000 0.515 107 G N 1.265 110.014 108.800 -0.086 0.000 2.249 107 G HA2 -0.262 3.686 3.960 -0.020 0.000 0.273 107 G HA3 -0.262 3.686 3.960 -0.020 0.000 0.273 107 G C 0.530 175.217 174.900 -0.356 0.000 1.036 107 G CA 0.453 45.490 45.100 -0.104 0.000 0.824 107 G HN 0.426 nan 8.290 nan 0.000 0.504 108 L N -0.975 120.064 121.223 -0.306 0.000 2.664 108 L HA 0.600 4.928 4.340 -0.020 0.000 0.233 108 L C 1.253 178.000 176.870 -0.205 0.000 1.113 108 L CA 0.745 55.405 54.840 -0.301 0.000 0.896 108 L CB 0.247 42.084 42.059 -0.371 0.000 1.163 108 L HN 0.583 nan 8.230 nan 0.000 0.497 109 A N -0.019 122.700 122.820 -0.168 0.000 2.572 109 A HA 0.651 4.959 4.320 -0.020 0.000 0.295 109 A C -1.099 176.461 177.584 -0.041 0.000 1.072 109 A CA -0.634 51.348 52.037 -0.091 0.000 0.691 109 A CB 1.567 20.540 19.000 -0.045 0.000 1.291 109 A HN -0.021 nan 8.150 nan 0.000 0.404 110 K N 0.523 120.912 120.400 -0.018 0.000 2.156 110 K HA 0.586 4.894 4.320 -0.020 0.000 0.250 110 K C -0.778 175.851 176.600 0.050 0.000 0.955 110 K CA -0.807 55.529 56.287 0.082 0.000 0.855 110 K CB 2.163 34.689 32.500 0.043 0.000 1.101 110 K HN 0.394 nan 8.250 nan 0.000 0.434 111 V N 2.382 122.333 119.914 0.063 0.000 2.479 111 V HA 0.280 4.388 4.120 -0.020 0.000 0.281 111 V C 0.023 176.091 176.094 -0.043 0.000 1.031 111 V CA 0.301 62.612 62.300 0.018 0.000 1.038 111 V CB 0.343 32.173 31.823 0.012 0.000 0.981 111 V HN 0.921 nan 8.190 nan 0.000 0.478 112 A N 4.133 126.903 122.820 -0.084 0.000 2.593 112 A HA 0.758 5.066 4.320 -0.020 0.000 0.290 112 A C -0.770 176.674 177.584 -0.233 0.000 1.126 112 A CA -0.713 51.157 52.037 -0.278 0.000 0.695 112 A CB 0.685 19.399 19.000 -0.476 0.000 1.290 112 A HN 0.871 nan 8.150 nan 0.000 0.414 113 Y N -1.803 118.358 120.300 -0.232 0.000 3.305 113 Y HA -0.169 4.369 4.550 -0.021 0.000 0.212 113 Y C 0.312 175.777 175.900 -0.725 0.000 1.248 113 Y CA 0.351 58.129 58.100 -0.537 0.000 1.359 113 Y CB -2.412 35.917 38.460 -0.219 0.000 1.407 113 Y HN 0.453 nan 8.280 nan 0.000 0.572 114 V N 1.170 120.832 119.914 -0.420 0.000 2.387 114 V HA 0.121 4.229 4.120 -0.020 0.000 0.260 114 V C 0.014 175.938 176.094 -0.284 0.000 1.054 114 V CA -0.229 61.934 62.300 -0.229 0.000 0.967 114 V CB -0.325 31.440 31.823 -0.097 0.000 1.036 114 V HN 0.190 nan 8.190 nan 0.000 0.481 115 Y N 3.741 124.096 120.300 0.091 0.000 2.328 115 Y HA 0.441 4.979 4.550 -0.020 0.000 0.333 115 Y C 0.668 176.604 175.900 0.059 0.000 0.958 115 Y CA -1.297 56.846 58.100 0.070 0.000 1.167 115 Y CB 1.130 39.630 38.460 0.066 0.000 1.151 115 Y HN 0.476 nan 8.280 nan 0.000 0.470 116 K N 4.640 125.152 120.400 0.187 0.000 2.414 116 K HA 0.072 4.379 4.320 -0.020 0.000 0.272 116 K C -1.644 175.025 176.600 0.115 0.000 0.993 116 K CA -1.120 55.241 56.287 0.123 0.000 0.964 116 K CB 0.593 33.146 32.500 0.089 0.000 0.925 116 K HN 0.421 nan 8.250 nan 0.000 0.487 117 P HA 0.012 nan 4.420 nan 0.000 0.253 117 P C -0.567 176.792 177.300 0.098 0.000 1.260 117 P CA 0.246 63.394 63.100 0.081 0.000 0.800 117 P CB 0.246 31.983 31.700 0.061 0.000 1.162 118 N N 2.631 121.406 118.700 0.124 0.000 3.245 118 N HA 0.025 4.753 4.740 -0.020 0.000 0.296 118 N C 0.356 175.960 175.510 0.156 0.000 1.254 118 N CA 0.135 53.268 53.050 0.138 0.000 1.190 118 N CB -0.579 37.989 38.487 0.135 0.000 1.460 118 N HN 0.313 nan 8.380 nan 0.000 0.538 119 N N -1.888 116.896 118.700 0.140 0.000 2.390 119 N HA 0.045 4.773 4.740 -0.020 0.000 0.259 119 N C 0.539 176.106 175.510 0.096 0.000 1.395 119 N CA -0.293 52.838 53.050 0.135 0.000 0.852 119 N CB -0.266 38.275 38.487 0.091 0.000 1.371 119 N HN -0.180 nan 8.380 nan 0.000 0.491 120 T N -0.213 114.372 114.554 0.052 0.000 2.759 120 T HA -0.119 4.219 4.350 -0.020 0.000 0.269 120 T C 0.656 175.230 174.700 -0.210 0.000 1.042 120 T CA 1.346 63.369 62.100 -0.129 0.000 1.140 120 T CB -0.264 68.444 68.868 -0.268 0.000 0.864 120 T HN 0.416 nan 8.240 nan 0.000 0.455 121 H N 0.469 119.547 119.070 0.013 0.000 2.517 121 H HA 0.273 4.817 4.556 -0.020 0.000 0.282 121 H C 1.953 177.322 175.328 0.069 0.000 1.023 121 H CA -0.061 55.961 56.048 -0.043 0.000 1.169 121 H CB -0.018 29.555 29.762 -0.314 0.000 1.454 121 H HN 0.553 nan 8.280 nan 0.000 0.556 122 E N 0.942 121.238 120.200 0.160 0.000 2.085 122 E HA -0.225 4.113 4.350 -0.020 0.000 0.194 122 E C 1.290 177.940 176.600 0.083 0.000 0.994 122 E CA 1.121 57.591 56.400 0.117 0.000 0.801 122 E CB 0.481 30.231 29.700 0.083 0.000 0.743 122 E HN 0.219 nan 8.360 nan 0.000 0.453 123 Q N -0.635 119.217 119.800 0.086 0.000 2.137 123 Q HA -0.116 4.212 4.340 -0.020 0.000 0.198 123 Q C 1.829 177.880 176.000 0.085 0.000 0.960 123 Q CA 1.583 57.424 55.803 0.064 0.000 0.847 123 Q CB -0.436 28.335 28.738 0.056 0.000 0.915 123 Q HN 0.421 nan 8.270 nan 0.000 0.448 124 H N -0.019 119.070 119.070 0.031 0.000 2.319 124 H HA -0.085 4.460 4.556 -0.019 0.000 0.299 124 H C 1.567 176.896 175.328 0.001 0.000 1.092 124 H CA 1.862 57.919 56.048 0.014 0.000 1.302 124 H CB -0.235 29.538 29.762 0.017 0.000 1.373 124 H HN 0.201 nan 8.280 nan 0.000 0.497 125 L N -0.330 120.838 121.223 -0.092 0.000 2.093 125 L HA -0.120 4.208 4.340 -0.020 0.000 0.208 125 L C 2.803 179.613 176.870 -0.099 0.000 1.085 125 L CA 1.277 56.035 54.840 -0.138 0.000 0.755 125 L CB -0.375 41.685 42.059 0.000 0.000 0.904 125 L HN 0.272 nan 8.230 nan 0.000 0.435 126 R N 0.275 120.745 120.500 -0.051 0.000 2.096 126 R HA -0.146 4.182 4.340 -0.020 0.000 0.235 126 R C 2.308 178.554 176.300 -0.090 0.000 1.127 126 R CA 1.130 57.193 56.100 -0.061 0.000 0.968 126 R CB -0.172 30.105 30.300 -0.038 0.000 0.861 126 R HN 0.378 nan 8.270 nan 0.000 0.440 127 K N 0.079 120.429 120.400 -0.083 0.000 2.057 127 K HA -0.079 4.229 4.320 -0.020 0.000 0.207 127 K C 2.206 178.733 176.600 -0.121 0.000 1.049 127 K CA 1.605 57.839 56.287 -0.088 0.000 0.931 127 K CB -0.079 32.390 32.500 -0.052 0.000 0.714 127 K HN 0.033 nan 8.250 nan 0.000 0.440 128 S N 1.139 116.738 115.700 -0.168 0.000 2.382 128 S HA -0.181 4.277 4.470 -0.020 0.000 0.228 128 S C 1.910 176.438 174.600 -0.120 0.000 1.027 128 S CA 1.183 59.290 58.200 -0.154 0.000 0.991 128 S CB -0.127 62.949 63.200 -0.206 0.000 0.823 128 S HN 0.365 nan 8.310 nan 0.000 0.469 129 E N 1.162 121.292 120.200 -0.116 0.000 2.077 129 E HA -0.152 4.186 4.350 -0.020 0.000 0.193 129 E C 2.141 178.573 176.600 -0.280 0.000 0.989 129 E CA 0.977 57.301 56.400 -0.127 0.000 0.800 129 E CB -0.225 29.418 29.700 -0.095 0.000 0.746 129 E HN 0.487 nan 8.360 nan 0.000 0.452 130 A N 0.654 123.334 122.820 -0.234 0.000 1.902 130 A HA -0.253 4.055 4.320 -0.020 0.000 0.217 130 A C 2.124 179.578 177.584 -0.217 0.000 1.181 130 A CA 1.764 53.652 52.037 -0.248 0.000 0.623 130 A CB -0.580 18.320 19.000 -0.167 0.000 0.818 130 A HN 0.255 nan 8.150 nan 0.000 0.443 131 Q N -0.271 119.436 119.800 -0.156 0.000 2.046 131 Q HA 0.013 4.341 4.340 -0.020 0.000 0.200 131 Q C 2.136 178.067 176.000 -0.114 0.000 0.975 131 Q CA 2.095 57.830 55.803 -0.115 0.000 0.836 131 Q CB -0.683 28.006 28.738 -0.082 0.000 0.896 131 Q HN 0.552 nan 8.270 nan 0.000 0.428 132 A N 0.569 123.323 122.820 -0.110 0.000 1.902 132 A HA -0.226 4.082 4.320 -0.020 0.000 0.217 132 A C 1.960 179.481 177.584 -0.104 0.000 1.181 132 A CA 1.805 53.823 52.037 -0.032 0.000 0.623 132 A CB -0.447 18.612 19.000 0.098 0.000 0.818 132 A HN 0.392 nan 8.150 nan 0.000 0.443 133 K N 0.152 120.256 120.400 -0.493 0.000 2.025 133 K HA -0.173 4.134 4.320 -0.020 0.000 0.207 133 K C 2.075 178.533 176.600 -0.238 0.000 1.049 133 K CA 1.666 57.578 56.287 -0.625 0.000 0.933 133 K CB -0.252 31.707 32.500 -0.901 0.000 0.714 133 K HN 0.726 nan 8.250 nan 0.000 0.438 134 K N 1.172 121.455 120.400 -0.195 0.000 2.283 134 K HA -0.120 4.188 4.320 -0.020 0.000 0.202 134 K C 1.182 177.746 176.600 -0.061 0.000 1.048 134 K CA 1.387 57.608 56.287 -0.110 0.000 0.948 134 K CB 0.018 32.458 32.500 -0.101 0.000 0.742 134 K HN 0.172 nan 8.250 nan 0.000 0.458 135 E N 1.220 121.391 120.200 -0.049 0.000 2.489 135 E HA 0.012 4.350 4.350 -0.020 0.000 0.193 135 E C -0.596 176.012 176.600 0.013 0.000 1.057 135 E CA -0.091 56.300 56.400 -0.015 0.000 0.866 135 E CB 0.053 29.746 29.700 -0.011 0.000 0.916 135 E HN 0.219 nan 8.360 nan 0.000 0.500 136 K N 0.793 121.215 120.400 0.037 0.000 3.148 136 K HA -0.189 4.119 4.320 -0.020 0.000 0.267 136 K C -0.714 175.935 176.600 0.081 0.000 0.996 136 K CA 0.266 56.607 56.287 0.090 0.000 0.737 136 K CB -1.569 30.964 32.500 0.056 0.000 1.308 136 K HN 0.195 nan 8.250 nan 0.000 0.470 137 L N 1.048 122.336 121.223 0.108 0.000 2.290 137 L HA 0.173 4.501 4.340 -0.020 0.000 0.284 137 L C 1.419 178.209 176.870 -0.133 0.000 1.078 137 L CA -0.459 54.388 54.840 0.012 0.000 0.815 137 L CB 0.723 42.787 42.059 0.007 0.000 1.162 137 L HN 0.407 nan 8.230 nan 0.000 0.435 138 N N 2.249 120.788 118.700 -0.269 0.000 2.394 138 N HA -0.370 4.358 4.740 -0.020 0.000 0.164 138 N C 1.242 176.089 175.510 -1.106 0.000 0.420 138 N CA 2.491 55.100 53.050 -0.735 0.000 1.547 138 N CB -0.714 37.307 38.487 -0.775 0.000 1.343 138 N HN 0.588 nan 8.380 nan 0.000 0.403 139 I N 0.132 119.982 120.570 -1.201 0.000 2.248 139 I HA -0.222 3.936 4.170 -0.020 0.000 0.248 139 I C 1.585 177.271 176.117 -0.719 0.000 1.107 139 I CA 1.676 62.399 61.300 -0.963 0.000 1.373 139 I CB -0.306 37.028 38.000 -1.110 0.000 1.055 139 I HN 0.405 nan 8.210 nan 0.000 0.418 140 W N 0.927 122.113 121.300 -0.191 0.000 3.388 140 W HA 0.136 4.787 4.660 -0.014 0.000 0.324 140 W C 1.565 178.039 176.519 -0.075 0.000 1.250 140 W CA -0.477 56.804 57.345 -0.106 0.000 1.809 140 W CB -0.437 28.961 29.460 -0.103 0.000 1.083 140 W HN 0.014 nan 8.180 nan 0.000 0.685 141 S N 0.000 115.718 115.700 0.029 0.000 2.498 141 S HA 0.000 4.458 4.470 -0.020 0.000 0.327 141 S CA 0.000 58.232 58.200 0.053 0.000 1.107 141 S CB 0.000 63.222 63.200 0.037 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517