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 2eyj_1_A DATA FIRST_RESID 6 DATA SEQUENCE KLHKEPATLI KAIDGDTVKL MYKGQPMTFR LLLVDTPETK HPKKGVEKYG DATA SEQUENCE PEASAFVKKM VENAKKIEVE FDKGQRTDKY GRGLAYIYAD GKMVNEALVR DATA SEQUENCE QGLAKVAYVY KPNNTHEQHL RKSEAQAKKE KLNIWS 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.670 176.600 0.117 0.000 0.988 6 K CA 0.000 56.331 56.287 0.073 0.000 0.838 6 K CB 0.000 32.536 32.500 0.061 0.000 1.064 7 L N 1.742 123.039 121.223 0.124 0.000 2.472 7 L HA 0.310 4.645 4.340 -0.008 0.000 0.260 7 L C 0.609 177.612 176.870 0.222 0.000 1.209 7 L CA -0.424 54.523 54.840 0.178 0.000 0.817 7 L CB 0.158 42.318 42.059 0.168 0.000 1.106 7 L HN 0.726 nan 8.230 nan 0.000 0.479 8 H N 0.306 119.450 119.070 0.123 0.000 2.851 8 H HA 0.441 4.992 4.556 -0.009 0.000 0.372 8 H C -1.549 173.836 175.328 0.095 0.000 1.158 8 H CA -1.127 54.972 56.048 0.086 0.000 1.159 8 H CB 1.593 31.403 29.762 0.081 0.000 1.757 8 H HN 0.465 nan 8.280 nan 0.000 0.546 9 K N 2.239 122.583 120.400 -0.094 0.000 2.205 9 K HA 0.283 4.598 4.320 -0.008 0.000 0.279 9 K C -0.473 176.037 176.600 -0.151 0.000 1.027 9 K CA -0.414 55.772 56.287 -0.170 0.000 0.932 9 K CB 1.371 33.757 32.500 -0.190 0.000 1.032 9 K HN 0.584 nan 8.250 nan 0.000 0.466 10 E N 3.022 123.152 120.200 -0.118 0.000 2.256 10 E HA 0.317 4.662 4.350 -0.008 0.000 0.267 10 E C -2.524 174.120 176.600 0.074 0.000 0.892 10 E CA -2.353 54.074 56.400 0.044 0.000 0.775 10 E CB 1.710 31.527 29.700 0.195 0.000 1.207 10 E HN 0.311 nan 8.360 nan 0.000 0.420 11 P HA 0.286 nan 4.420 nan 0.000 0.277 11 P C -1.286 176.079 177.300 0.108 0.000 1.240 11 P CA -0.234 62.906 63.100 0.066 0.000 0.798 11 P CB 1.157 32.886 31.700 0.050 0.000 0.979 12 A N 1.348 124.208 122.820 0.067 0.000 2.593 12 A HA 0.785 5.100 4.320 -0.008 0.000 0.290 12 A C -1.035 176.575 177.584 0.045 0.000 1.126 12 A CA -0.438 51.653 52.037 0.089 0.000 0.695 12 A CB 1.033 20.065 19.000 0.053 0.000 1.290 12 A HN 0.411 nan 8.150 nan 0.000 0.414 13 T N 1.089 115.678 114.554 0.059 0.000 2.841 13 T HA 0.493 4.838 4.350 -0.008 0.000 0.283 13 T C -0.497 174.228 174.700 0.040 0.000 1.000 13 T CA -0.372 61.752 62.100 0.040 0.000 0.977 13 T CB 1.201 70.095 68.868 0.043 0.000 0.979 13 T HN 0.805 nan 8.240 nan 0.000 0.446 14 L N 3.814 125.050 121.223 0.023 0.000 2.499 14 L HA 0.316 4.651 4.340 -0.008 0.000 0.273 14 L C 0.401 177.293 176.870 0.037 0.000 1.195 14 L CA 0.633 55.487 54.840 0.023 0.000 0.882 14 L CB -0.165 41.899 42.059 0.009 0.000 1.133 14 L HN 0.771 nan 8.230 nan 0.000 0.483 15 I N 2.720 123.320 120.570 0.049 0.000 3.136 15 I HA 0.198 4.363 4.170 -0.008 0.000 0.262 15 I C 0.316 176.455 176.117 0.038 0.000 1.132 15 I CA 0.008 61.337 61.300 0.049 0.000 1.450 15 I CB 0.168 38.207 38.000 0.064 0.000 1.315 15 I HN 0.628 nan 8.210 nan 0.000 0.460 16 K N 1.032 121.457 120.400 0.041 0.000 2.569 16 K HA 0.549 4.864 4.320 -0.008 0.000 0.259 16 K C -1.670 174.949 176.600 0.032 0.000 0.932 16 K CA -0.617 55.689 56.287 0.031 0.000 0.833 16 K CB 1.884 34.401 32.500 0.029 0.000 1.340 16 K HN 0.012 nan 8.250 nan 0.000 0.429 17 A N 4.566 127.400 122.820 0.023 0.000 2.366 17 A HA 0.407 4.722 4.320 -0.008 0.000 0.272 17 A C 0.577 178.176 177.584 0.024 0.000 1.135 17 A CA -0.446 51.606 52.037 0.025 0.000 0.804 17 A CB -0.063 18.949 19.000 0.020 0.000 1.064 17 A HN 0.783 nan 8.150 nan 0.000 0.499 18 I N 0.169 120.754 120.570 0.026 0.000 3.616 18 I HA 0.167 4.332 4.170 -0.008 0.000 0.296 18 I C 0.365 176.491 176.117 0.015 0.000 1.226 18 I CA 0.540 61.851 61.300 0.018 0.000 1.394 18 I CB 0.381 38.390 38.000 0.015 0.000 1.171 18 I HN 0.674 nan 8.210 nan 0.000 0.442 19 D N -1.496 118.916 120.400 0.020 0.000 2.792 19 D HA 0.223 4.858 4.640 -0.008 0.000 0.335 19 D C 0.587 176.906 176.300 0.031 0.000 1.353 19 D CA 0.138 54.150 54.000 0.020 0.000 0.839 19 D CB 0.721 41.525 40.800 0.007 0.000 1.396 19 D HN -0.077 nan 8.370 nan 0.000 0.479 20 G N -0.408 108.411 108.800 0.032 0.000 2.470 20 G HA2 -0.133 3.822 3.960 -0.008 0.000 0.220 20 G HA3 -0.133 3.822 3.960 -0.008 0.000 0.220 20 G C 0.672 175.590 174.900 0.031 0.000 1.121 20 G CA 1.497 46.621 45.100 0.039 0.000 0.766 20 G HN 0.539 nan 8.290 nan 0.000 0.553 21 D N -1.606 118.807 120.400 0.021 0.000 2.469 21 D HA 0.147 4.782 4.640 -0.008 0.000 0.213 21 D C 0.311 176.623 176.300 0.021 0.000 1.135 21 D CA -0.048 53.963 54.000 0.018 0.000 0.834 21 D CB 0.134 40.941 40.800 0.012 0.000 1.009 21 D HN 0.006 nan 8.370 nan 0.000 0.507 22 T N 0.014 114.582 114.554 0.024 0.000 2.921 22 T HA 0.605 4.950 4.350 -0.008 0.000 0.297 22 T C -0.936 173.792 174.700 0.046 0.000 1.013 22 T CA -0.594 61.527 62.100 0.034 0.000 0.990 22 T CB 2.482 71.356 68.868 0.010 0.000 1.023 22 T HN -0.121 nan 8.240 nan 0.000 0.447 23 V N 2.519 122.480 119.914 0.077 0.000 2.841 23 V HA 0.570 4.685 4.120 -0.008 0.000 0.310 23 V C -0.431 175.747 176.094 0.140 0.000 1.090 23 V CA -1.120 61.227 62.300 0.079 0.000 0.930 23 V CB 2.408 34.258 31.823 0.045 0.000 1.014 23 V HN 0.746 nan 8.190 nan 0.000 0.425 24 K N 3.424 123.892 120.400 0.113 0.000 2.211 24 K HA 0.789 5.104 4.320 -0.008 0.000 0.275 24 K C -1.348 175.344 176.600 0.155 0.000 1.024 24 K CA -0.283 56.091 56.287 0.144 0.000 0.887 24 K CB 0.833 33.385 32.500 0.087 0.000 1.084 24 K HN 0.616 nan 8.250 nan 0.000 0.463 25 L N 3.328 124.697 121.223 0.243 0.000 2.333 25 L HA 0.546 4.881 4.340 -0.008 0.000 0.263 25 L C -0.611 176.406 176.870 0.244 0.000 1.014 25 L CA -1.438 53.525 54.840 0.204 0.000 0.820 25 L CB 1.822 43.962 42.059 0.135 0.000 1.352 25 L HN 0.577 nan 8.230 nan 0.000 0.421 26 M N 2.356 122.067 119.600 0.185 0.000 2.084 26 M HA 0.300 4.775 4.480 -0.008 0.000 0.351 26 M C -1.475 174.983 176.300 0.263 0.000 1.240 26 M CA -0.031 55.380 55.300 0.184 0.000 1.083 26 M CB 0.244 32.909 32.600 0.109 0.000 1.593 26 M HN 0.365 nan 8.290 nan 0.000 0.463 27 Y N 4.783 125.182 120.300 0.165 0.000 2.326 27 Y HA 0.400 4.946 4.550 -0.008 0.000 0.329 27 Y C -0.287 175.704 175.900 0.151 0.000 0.973 27 Y CA -0.932 57.281 58.100 0.189 0.000 1.162 27 Y CB 0.935 39.611 38.460 0.360 0.000 1.147 27 Y HN 0.820 nan 8.280 nan 0.000 0.456 28 K N 4.899 125.086 120.400 -0.354 0.000 3.148 28 K HA -0.208 4.107 4.320 -0.008 0.000 0.267 28 K C 0.921 177.459 176.600 -0.105 0.000 0.996 28 K CA 1.047 57.151 56.287 -0.306 0.000 0.737 28 K CB -1.508 30.705 32.500 -0.478 0.000 1.308 28 K HN 1.395 nan 8.250 nan 0.000 0.470 29 G N -0.446 108.335 108.800 -0.032 0.000 2.189 29 G HA2 -0.387 3.568 3.960 -0.008 0.000 0.267 29 G HA3 -0.387 3.568 3.960 -0.008 0.000 0.267 29 G C -0.094 174.826 174.900 0.034 0.000 0.975 29 G CA 0.883 45.987 45.100 0.006 0.000 0.644 29 G HN 0.459 nan 8.290 nan 0.000 0.537 30 Q N 0.769 120.607 119.800 0.063 0.000 2.353 30 Q HA 0.623 4.958 4.340 -0.008 0.000 0.268 30 Q C -2.574 173.502 176.000 0.127 0.000 1.045 30 Q CA -2.369 53.484 55.803 0.084 0.000 0.811 30 Q CB 2.627 31.415 28.738 0.083 0.000 1.305 30 Q HN 0.174 nan 8.270 nan 0.000 0.447 31 P HA 0.094 nan 4.420 nan 0.000 0.271 31 P C -1.179 176.183 177.300 0.104 0.000 1.220 31 P CA 0.105 63.271 63.100 0.110 0.000 0.768 31 P CB 0.581 32.325 31.700 0.073 0.000 0.848 32 M N 2.238 121.917 119.600 0.131 0.000 2.433 32 M HA 0.311 4.786 4.480 -0.008 0.000 0.290 32 M C -0.982 175.319 176.300 0.001 0.000 1.173 32 M CA -0.339 54.973 55.300 0.019 0.000 0.905 32 M CB 2.386 34.963 32.600 -0.039 0.000 1.692 32 M HN 0.083 nan 8.290 nan 0.000 0.462 33 T N 3.931 118.426 114.554 -0.097 0.000 2.817 33 T HA 0.516 4.861 4.350 -0.008 0.000 0.293 33 T C -1.105 173.477 174.700 -0.198 0.000 0.964 33 T CA 0.121 62.191 62.100 -0.049 0.000 1.085 33 T CB 0.079 68.927 68.868 -0.033 0.000 0.921 33 T HN 0.349 nan 8.240 nan 0.000 0.502 34 F N 2.025 121.964 119.950 -0.018 0.000 2.482 34 F HA 0.563 5.085 4.527 -0.009 0.000 0.331 34 F C 0.406 176.181 175.800 -0.043 0.000 1.115 34 F CA -1.248 56.725 58.000 -0.046 0.000 0.955 34 F CB 1.601 40.543 39.000 -0.096 0.000 1.136 34 F HN 0.269 nan 8.300 nan 0.000 0.452 35 R N 3.679 124.248 120.500 0.114 0.000 2.254 35 R HA 0.399 4.734 4.340 -0.008 0.000 0.318 35 R C -1.175 175.155 176.300 0.050 0.000 1.031 35 R CA -0.375 55.761 56.100 0.061 0.000 0.905 35 R CB 0.292 30.612 30.300 0.034 0.000 1.050 35 R HN 0.660 nan 8.270 nan 0.000 0.456 36 L N 6.476 127.714 121.223 0.025 0.000 2.500 36 L HA 0.112 4.447 4.340 -0.008 0.000 0.272 36 L C 0.398 177.253 176.870 -0.025 0.000 1.149 36 L CA 0.011 54.845 54.840 -0.009 0.000 0.897 36 L CB 0.083 42.143 42.059 0.002 0.000 1.178 36 L HN 0.626 nan 8.230 nan 0.000 0.473 37 L N 5.266 126.422 121.223 -0.111 0.000 2.485 37 L HA -0.028 4.307 4.340 -0.008 0.000 0.275 37 L C 1.198 178.073 176.870 0.008 0.000 1.207 37 L CA 0.147 54.908 54.840 -0.131 0.000 0.855 37 L CB 0.388 42.161 42.059 -0.477 0.000 1.114 37 L HN 0.650 nan 8.230 nan 0.000 0.485 38 L N 1.804 123.064 121.223 0.063 0.000 4.937 38 L HA -0.183 4.152 4.340 -0.008 0.000 0.422 38 L C -0.277 176.645 176.870 0.087 0.000 1.059 38 L CA 0.299 55.204 54.840 0.107 0.000 1.111 38 L CB -1.850 40.316 42.059 0.179 0.000 2.033 38 L HN 0.539 nan 8.230 nan 0.000 0.708 39 V N -3.880 116.074 119.914 0.067 0.000 2.680 39 V HA 0.777 4.892 4.120 -0.008 0.000 0.309 39 V C -0.305 175.816 176.094 0.045 0.000 1.052 39 V CA -0.721 61.608 62.300 0.049 0.000 0.908 39 V CB 2.549 34.389 31.823 0.029 0.000 1.001 39 V HN 0.068 nan 8.190 nan 0.000 0.431 40 D N 3.398 123.821 120.400 0.039 0.000 2.303 40 D HA 0.556 5.191 4.640 -0.008 0.000 0.236 40 D C 0.230 176.530 176.300 -0.001 0.000 1.068 40 D CA 0.116 54.135 54.000 0.032 0.000 0.830 40 D CB 2.061 42.887 40.800 0.044 0.000 1.109 40 D HN 1.000 nan 8.370 nan 0.000 0.496 41 T N -1.093 113.460 114.554 -0.001 0.000 2.925 41 T HA 0.623 4.968 4.350 -0.008 0.000 0.285 41 T C -2.651 172.046 174.700 -0.003 0.000 1.021 41 T CA -2.170 59.916 62.100 -0.023 0.000 1.042 41 T CB 1.841 70.698 68.868 -0.018 0.000 1.037 41 T HN -0.025 nan 8.240 nan 0.000 0.481 42 P HA 0.247 nan 4.420 nan 0.000 0.267 42 P C -0.501 176.821 177.300 0.036 0.000 1.200 42 P CA -0.039 63.071 63.100 0.017 0.000 0.772 42 P CB 0.471 32.193 31.700 0.036 0.000 0.855 43 E N -0.095 120.140 120.200 0.060 0.000 2.235 43 E HA 0.279 4.624 4.350 -0.008 0.000 0.265 43 E C 0.804 177.435 176.600 0.052 0.000 0.940 43 E CA -0.562 55.876 56.400 0.063 0.000 0.819 43 E CB 1.234 30.990 29.700 0.094 0.000 1.206 43 E HN 0.436 nan 8.360 nan 0.000 0.409 44 T N -1.618 112.958 114.554 0.036 0.000 3.037 44 T HA 0.112 4.457 4.350 -0.008 0.000 0.252 44 T C 0.839 175.557 174.700 0.029 0.000 1.073 44 T CA 0.205 62.320 62.100 0.026 0.000 1.091 44 T CB 0.099 68.977 68.868 0.017 0.000 0.935 44 T HN 0.178 nan 8.240 nan 0.000 0.488 45 K N 1.663 122.078 120.400 0.026 0.000 3.109 45 K HA 0.205 4.520 4.320 -0.008 0.000 0.214 45 K C -0.334 176.264 176.600 -0.003 0.000 1.196 45 K CA -0.476 55.814 56.287 0.005 0.000 1.115 45 K CB 0.143 32.628 32.500 -0.025 0.000 1.103 45 K HN 0.416 nan 8.250 nan 0.000 0.467 46 H N 1.331 120.383 119.070 -0.030 0.000 2.848 46 H HA 0.052 4.602 4.556 -0.009 0.000 0.317 46 H C -1.847 173.462 175.328 -0.032 0.000 1.046 46 H CA -1.503 54.526 56.048 -0.032 0.000 1.470 46 H CB 1.410 31.158 29.762 -0.024 0.000 1.483 46 H HN 0.077 nan 8.280 nan 0.000 0.548 47 P HA -0.098 nan 4.420 nan 0.000 0.218 47 P C 0.680 178.008 177.300 0.046 0.000 1.148 47 P CA 1.506 64.527 63.100 -0.130 0.000 0.822 47 P CB 0.563 32.132 31.700 -0.219 0.000 0.784 48 K N -1.441 119.119 120.400 0.267 0.000 2.286 48 K HA 0.140 4.455 4.320 -0.008 0.000 0.203 48 K C 2.040 178.755 176.600 0.191 0.000 1.078 48 K CA 0.530 56.958 56.287 0.234 0.000 0.957 48 K CB -0.096 32.538 32.500 0.222 0.000 1.018 48 K HN -0.199 nan 8.250 nan 0.000 0.484 49 K N 0.045 120.583 120.400 0.232 0.000 2.103 49 K HA 0.032 4.348 4.320 -0.008 0.000 0.204 49 K C 1.138 177.742 176.600 0.006 0.000 1.052 49 K CA 1.301 57.525 56.287 -0.105 0.000 0.945 49 K CB 0.178 32.326 32.500 -0.587 0.000 0.722 49 K HN 0.361 nan 8.250 nan 0.000 0.443 50 G N 0.289 109.159 108.800 0.116 0.000 2.728 50 G HA2 -0.286 3.669 3.960 -0.008 0.000 0.269 50 G HA3 -0.286 3.669 3.960 -0.008 0.000 0.269 50 G C -0.400 174.533 174.900 0.055 0.000 1.334 50 G CA -0.052 45.088 45.100 0.066 0.000 0.974 50 G HN 0.079 nan 8.290 nan 0.000 0.550 51 V N 3.080 123.001 119.914 0.011 0.000 2.313 51 V HA 0.494 4.609 4.120 -0.008 0.000 0.278 51 V C 0.286 176.364 176.094 -0.027 0.000 1.017 51 V CA -0.265 62.034 62.300 -0.001 0.000 0.823 51 V CB 0.877 32.694 31.823 -0.009 0.000 1.010 51 V HN 0.642 nan 8.190 nan 0.000 0.443 52 E N 2.881 123.065 120.200 -0.027 0.000 2.312 52 E HA 0.407 4.752 4.350 -0.008 0.000 0.259 52 E C -0.366 176.202 176.600 -0.053 0.000 1.122 52 E CA -1.117 55.252 56.400 -0.051 0.000 0.922 52 E CB 1.206 30.874 29.700 -0.053 0.000 1.109 52 E HN 0.412 nan 8.360 nan 0.000 0.442 53 K N 0.823 121.179 120.400 -0.075 0.000 2.472 53 K HA -0.111 4.204 4.320 -0.008 0.000 0.280 53 K C -1.023 175.539 176.600 -0.063 0.000 1.028 53 K CA 0.580 56.775 56.287 -0.153 0.000 1.045 53 K CB -0.256 32.149 32.500 -0.160 0.000 0.902 53 K HN 0.623 nan 8.250 nan 0.000 0.478 54 Y N 0.640 120.899 120.300 -0.068 0.000 4.936 54 Y HA -0.282 4.264 4.550 -0.007 0.000 0.260 54 Y C 1.423 177.287 175.900 -0.060 0.000 0.928 54 Y CA 1.271 59.326 58.100 -0.074 0.000 1.869 54 Y CB -1.925 36.466 38.460 -0.115 0.000 1.344 54 Y HN 0.811 nan 8.280 nan 0.000 0.521 55 G N -0.080 108.752 108.800 0.053 0.000 2.433 55 G HA2 -0.167 3.788 3.960 -0.008 0.000 0.216 55 G HA3 -0.167 3.788 3.960 -0.008 0.000 0.216 55 G C -0.500 174.421 174.900 0.035 0.000 1.186 55 G CA 1.558 46.681 45.100 0.037 0.000 0.779 55 G HN 0.385 nan 8.290 nan 0.000 0.543 56 P HA -0.061 nan 4.420 nan 0.000 0.216 56 P C 1.472 178.800 177.300 0.048 0.000 1.153 56 P CA 1.417 64.530 63.100 0.022 0.000 0.858 56 P CB 0.044 31.744 31.700 -0.001 0.000 0.789 57 E N -0.535 119.703 120.200 0.062 0.000 2.072 57 E HA -0.098 4.247 4.350 -0.008 0.000 0.191 57 E C 2.138 178.803 176.600 0.108 0.000 0.985 57 E CA 1.452 57.911 56.400 0.098 0.000 0.801 57 E CB -1.140 28.644 29.700 0.141 0.000 0.750 57 E HN 0.139 nan 8.360 nan 0.000 0.452 58 A N 0.235 123.100 122.820 0.074 0.000 1.930 58 A HA -0.156 4.159 4.320 -0.008 0.000 0.217 58 A C 2.283 179.929 177.584 0.103 0.000 1.175 58 A CA 1.731 53.792 52.037 0.041 0.000 0.627 58 A CB -0.657 18.339 19.000 -0.007 0.000 0.815 58 A HN 0.252 nan 8.150 nan 0.000 0.443 59 S N -0.363 115.386 115.700 0.082 0.000 2.387 59 S HA 0.038 4.503 4.470 -0.008 0.000 0.226 59 S C 2.167 176.822 174.600 0.091 0.000 1.026 59 S CA 1.382 59.628 58.200 0.077 0.000 0.972 59 S CB -0.439 62.790 63.200 0.048 0.000 0.814 59 S HN 0.771 nan 8.310 nan 0.000 0.477 60 A N 0.628 123.507 122.820 0.098 0.000 1.902 60 A HA 0.000 4.315 4.320 -0.008 0.000 0.217 60 A C 1.968 179.623 177.584 0.119 0.000 1.181 60 A CA 1.566 53.657 52.037 0.090 0.000 0.623 60 A CB -1.105 17.944 19.000 0.082 0.000 0.818 60 A HN 0.671 nan 8.150 nan 0.000 0.443 61 F N 0.585 120.540 119.950 0.008 0.000 2.102 61 F HA -0.165 4.357 4.527 -0.008 0.000 0.298 61 F C 2.336 178.134 175.800 -0.003 0.000 1.105 61 F CA 2.144 60.146 58.000 0.003 0.000 1.239 61 F CB -0.125 38.877 39.000 0.003 0.000 0.991 61 F HN 0.128 nan 8.300 nan 0.000 0.474 62 V N -0.421 119.633 119.914 0.234 0.000 2.719 62 V HA -0.136 3.979 4.120 -0.008 0.000 0.252 62 V C 2.289 178.386 176.094 0.005 0.000 1.065 62 V CA 1.916 64.277 62.300 0.102 0.000 1.086 62 V CB -0.709 31.188 31.823 0.124 0.000 0.700 62 V HN 0.425 nan 8.190 nan 0.000 0.467 63 K N 0.545 120.956 120.400 0.018 0.000 2.009 63 K HA -0.264 4.051 4.320 -0.008 0.000 0.210 63 K C 2.313 178.890 176.600 -0.040 0.000 1.049 63 K CA 2.309 58.593 56.287 -0.004 0.000 0.929 63 K CB -0.263 32.243 32.500 0.010 0.000 0.714 63 K HN 0.467 nan 8.250 nan 0.000 0.440 64 K N 0.284 120.643 120.400 -0.068 0.000 2.032 64 K HA -0.126 4.189 4.320 -0.008 0.000 0.209 64 K C 2.152 178.671 176.600 -0.135 0.000 1.048 64 K CA 2.031 58.256 56.287 -0.102 0.000 0.927 64 K CB -0.137 32.280 32.500 -0.139 0.000 0.712 64 K HN 0.182 nan 8.250 nan 0.000 0.441 65 M N 0.207 119.683 119.600 -0.208 0.000 2.108 65 M HA -0.176 4.299 4.480 -0.008 0.000 0.261 65 M C 1.844 178.080 176.300 -0.106 0.000 1.066 65 M CA 1.741 56.919 55.300 -0.203 0.000 1.107 65 M CB 0.080 32.519 32.600 -0.269 0.000 1.356 65 M HN 0.149 nan 8.290 nan 0.000 0.406 66 V N -3.339 116.531 119.914 -0.074 0.000 2.878 66 V HA -0.028 4.087 4.120 -0.008 0.000 0.250 66 V C 1.508 177.581 176.094 -0.035 0.000 1.075 66 V CA 1.246 63.519 62.300 -0.045 0.000 1.096 66 V CB -0.945 30.859 31.823 -0.031 0.000 0.724 66 V HN 0.447 nan 8.190 nan 0.000 0.467 67 E N 1.110 121.288 120.200 -0.036 0.000 2.216 67 E HA -0.040 4.305 4.350 -0.008 0.000 0.192 67 E C 1.176 177.760 176.600 -0.027 0.000 0.988 67 E CA 0.904 57.289 56.400 -0.025 0.000 0.834 67 E CB -0.134 29.553 29.700 -0.021 0.000 0.772 67 E HN 0.609 nan 8.360 nan 0.000 0.479 68 N N 0.475 119.151 118.700 -0.040 0.000 2.270 68 N HA 0.108 4.843 4.740 -0.008 0.000 0.198 68 N C -0.287 175.203 175.510 -0.033 0.000 1.117 68 N CA 0.021 53.049 53.050 -0.037 0.000 0.845 68 N CB 0.801 39.258 38.487 -0.050 0.000 0.980 68 N HN -0.008 nan 8.380 nan 0.000 0.486 69 A N 0.761 123.563 122.820 -0.030 0.000 2.316 69 A HA 0.288 4.603 4.320 -0.008 0.000 0.284 69 A C 1.144 178.721 177.584 -0.012 0.000 1.115 69 A CA -0.428 51.596 52.037 -0.022 0.000 0.812 69 A CB 1.030 20.017 19.000 -0.020 0.000 1.064 69 A HN 0.084 nan 8.150 nan 0.000 0.489 70 K N 0.599 120.994 120.400 -0.008 0.000 2.098 70 K HA 0.037 4.352 4.320 -0.008 0.000 0.203 70 K C -0.147 176.453 176.600 -0.000 0.000 1.051 70 K CA 0.989 57.274 56.287 -0.004 0.000 0.957 70 K CB -0.024 32.474 32.500 -0.003 0.000 0.738 70 K HN 0.523 nan 8.250 nan 0.000 0.447 71 K N 1.085 121.486 120.400 0.001 0.000 2.507 71 K HA 0.352 4.667 4.320 -0.008 0.000 0.252 71 K C -1.164 175.441 176.600 0.009 0.000 0.943 71 K CA -0.362 55.928 56.287 0.005 0.000 0.808 71 K CB 1.962 34.465 32.500 0.004 0.000 1.142 71 K HN -0.104 nan 8.250 nan 0.000 0.426 72 I N 2.908 123.481 120.570 0.005 0.000 2.377 72 I HA 0.352 4.517 4.170 -0.008 0.000 0.293 72 I C -0.100 176.017 176.117 -0.001 0.000 0.987 72 I CA -0.514 60.786 61.300 -0.000 0.000 1.185 72 I CB 1.604 39.590 38.000 -0.024 0.000 1.341 72 I HN 0.661 nan 8.210 nan 0.000 0.455 73 E N 4.184 124.394 120.200 0.016 0.000 2.317 73 E HA 0.617 4.962 4.350 -0.008 0.000 0.270 73 E C -1.092 175.497 176.600 -0.019 0.000 0.885 73 E CA -0.815 55.584 56.400 -0.001 0.000 0.760 73 E CB 3.276 32.964 29.700 -0.020 0.000 1.227 73 E HN 0.431 nan 8.360 nan 0.000 0.434 74 V N -0.956 118.879 119.914 -0.132 0.000 2.628 74 V HA 0.622 4.737 4.120 -0.008 0.000 0.306 74 V C -0.586 175.377 176.094 -0.217 0.000 1.045 74 V CA -0.656 61.457 62.300 -0.311 0.000 0.905 74 V CB 1.733 33.104 31.823 -0.754 0.000 0.997 74 V HN 0.802 nan 8.190 nan 0.000 0.436 75 E N 3.347 123.468 120.200 -0.131 0.000 2.279 75 E HA 0.481 4.826 4.350 -0.008 0.000 0.252 75 E C -1.504 175.085 176.600 -0.019 0.000 0.894 75 E CA -0.660 55.763 56.400 0.038 0.000 0.785 75 E CB 1.153 31.089 29.700 0.394 0.000 1.237 75 E HN 0.669 nan 8.360 nan 0.000 0.418 76 F N 2.122 122.119 119.950 0.078 0.000 2.450 76 F HA 0.157 4.679 4.527 -0.009 0.000 0.339 76 F C 1.328 177.202 175.800 0.124 0.000 1.146 76 F CA 0.100 58.138 58.000 0.063 0.000 1.267 76 F CB 0.513 39.544 39.000 0.051 0.000 1.178 76 F HN 0.483 nan 8.300 nan 0.000 0.585 77 D N 0.493 121.065 120.400 0.286 0.000 2.507 77 D HA 0.209 4.844 4.640 -0.008 0.000 0.280 77 D C 0.644 177.051 176.300 0.178 0.000 1.219 77 D CA -0.240 53.900 54.000 0.234 0.000 1.085 77 D CB 0.943 41.844 40.800 0.168 0.000 1.134 77 D HN 0.420 nan 8.370 nan 0.000 0.583 78 K N -0.653 119.822 120.400 0.126 0.000 2.400 78 K HA 0.220 4.535 4.320 -0.008 0.000 0.194 78 K C 1.014 177.654 176.600 0.067 0.000 1.033 78 K CA -0.079 56.263 56.287 0.091 0.000 1.021 78 K CB 0.561 33.103 32.500 0.071 0.000 0.808 78 K HN 0.285 nan 8.250 nan 0.000 0.505 79 G N 0.545 109.385 108.800 0.067 0.000 2.773 79 G HA2 0.086 4.041 3.960 -0.008 0.000 0.186 79 G HA3 0.086 4.041 3.960 -0.008 0.000 0.186 79 G C -0.761 174.155 174.900 0.026 0.000 1.411 79 G CA -0.538 44.590 45.100 0.046 0.000 1.054 79 G HN 0.063 nan 8.290 nan 0.000 0.579 80 Q N -0.214 119.594 119.800 0.013 0.000 2.304 80 Q HA 0.117 4.452 4.340 -0.008 0.000 0.301 80 Q C 1.149 177.151 176.000 0.004 0.000 1.063 80 Q CA 0.482 56.279 55.803 -0.010 0.000 0.947 80 Q CB 0.721 29.447 28.738 -0.021 0.000 1.201 80 Q HN 0.370 nan 8.270 nan 0.000 0.389 81 R N 0.781 121.257 120.500 -0.040 0.000 2.362 81 R HA 0.098 4.433 4.340 -0.008 0.000 0.227 81 R C 0.109 176.427 176.300 0.030 0.000 0.905 81 R CA 0.346 56.435 56.100 -0.017 0.000 1.067 81 R CB 0.377 30.451 30.300 -0.376 0.000 1.078 81 R HN 0.698 nan 8.270 nan 0.000 0.516 82 T N -0.885 113.658 114.554 -0.018 0.000 2.909 82 T HA 0.343 4.688 4.350 -0.008 0.000 0.299 82 T C -0.626 174.057 174.700 -0.029 0.000 1.073 82 T CA -1.071 61.013 62.100 -0.027 0.000 0.999 82 T CB 2.683 71.518 68.868 -0.055 0.000 1.098 82 T HN 0.012 nan 8.240 nan 0.000 0.477 83 D N 0.781 121.171 120.400 -0.017 0.000 2.511 83 D HA 0.238 4.873 4.640 -0.008 0.000 0.276 83 D C 1.274 177.539 176.300 -0.060 0.000 1.220 83 D CA -0.950 53.037 54.000 -0.022 0.000 1.077 83 D CB 0.673 41.496 40.800 0.039 0.000 1.126 83 D HN 0.760 nan 8.370 nan 0.000 0.583 84 K N -1.252 119.072 120.400 -0.127 0.000 2.439 84 K HA -0.098 4.217 4.320 -0.008 0.000 0.197 84 K C 0.694 177.068 176.600 -0.378 0.000 1.041 84 K CA 0.816 56.938 56.287 -0.276 0.000 0.970 84 K CB -0.431 31.841 32.500 -0.381 0.000 0.773 84 K HN 0.376 nan 8.250 nan 0.000 0.479 85 Y N 0.503 120.772 120.300 -0.052 0.000 2.457 85 Y HA 0.257 4.802 4.550 -0.009 0.000 0.263 85 Y C 1.448 177.316 175.900 -0.054 0.000 1.164 85 Y CA 0.222 58.293 58.100 -0.048 0.000 1.274 85 Y CB 0.927 39.359 38.460 -0.046 0.000 1.097 85 Y HN 0.364 nan 8.280 nan 0.000 0.523 86 G N 0.559 109.376 108.800 0.027 0.000 2.176 86 G HA2 -0.277 3.678 3.960 -0.008 0.000 0.253 86 G HA3 -0.277 3.678 3.960 -0.008 0.000 0.253 86 G C 0.344 175.219 174.900 -0.042 0.000 0.979 86 G CA -0.458 44.635 45.100 -0.012 0.000 0.641 86 G HN 0.307 nan 8.290 nan 0.000 0.530 87 R N 0.828 121.316 120.500 -0.020 0.000 2.389 87 R HA 0.473 4.808 4.340 -0.008 0.000 0.295 87 R C 1.210 177.418 176.300 -0.153 0.000 1.075 87 R CA 0.128 56.169 56.100 -0.098 0.000 1.005 87 R CB 0.727 31.009 30.300 -0.030 0.000 0.987 87 R HN 0.313 nan 8.270 nan 0.000 0.452 88 G N 2.785 111.353 108.800 -0.387 0.000 2.414 88 G HA2 0.115 4.070 3.960 -0.008 0.000 0.236 88 G HA3 0.115 4.070 3.960 -0.008 0.000 0.236 88 G C -0.244 174.667 174.900 0.018 0.000 1.293 88 G CA -0.446 44.475 45.100 -0.299 0.000 0.869 88 G HN 0.404 nan 8.290 nan 0.000 0.556 89 L N 1.929 123.256 121.223 0.174 0.000 2.295 89 L HA 0.650 4.985 4.340 -0.008 0.000 0.281 89 L C 0.408 177.305 176.870 0.045 0.000 1.018 89 L CA -0.349 54.551 54.840 0.100 0.000 0.841 89 L CB 1.128 43.226 42.059 0.065 0.000 1.218 89 L HN 0.734 nan 8.230 nan 0.000 0.424 90 A N 2.602 125.358 122.820 -0.106 0.000 2.602 90 A HA 0.735 5.050 4.320 -0.008 0.000 0.290 90 A C -1.893 175.452 177.584 -0.397 0.000 1.114 90 A CA -0.535 51.309 52.037 -0.322 0.000 0.683 90 A CB 1.045 19.775 19.000 -0.450 0.000 1.281 90 A HN 0.410 nan 8.150 nan 0.000 0.416 91 Y N 0.915 121.173 120.300 -0.069 0.000 2.327 91 Y HA 0.534 5.079 4.550 -0.008 0.000 0.336 91 Y C 0.383 176.149 175.900 -0.223 0.000 1.035 91 Y CA -0.640 57.392 58.100 -0.114 0.000 1.165 91 Y CB 0.810 39.278 38.460 0.012 0.000 1.181 91 Y HN 0.326 nan 8.280 nan 0.000 0.494 92 I N 4.355 124.812 120.570 -0.189 0.000 2.377 92 I HA 0.250 4.415 4.170 -0.008 0.000 0.293 92 I C -0.844 175.106 176.117 -0.279 0.000 0.987 92 I CA -1.426 59.755 61.300 -0.199 0.000 1.185 92 I CB 0.956 38.844 38.000 -0.186 0.000 1.341 92 I HN 0.535 nan 8.210 nan 0.000 0.455 93 Y N 3.488 123.746 120.300 -0.070 0.000 2.364 93 Y HA 0.640 5.185 4.550 -0.009 0.000 0.340 93 Y C 0.336 176.206 175.900 -0.050 0.000 0.975 93 Y CA -0.923 57.151 58.100 -0.044 0.000 1.089 93 Y CB 2.052 40.489 38.460 -0.039 0.000 1.192 93 Y HN 0.620 nan 8.280 nan 0.000 0.454 94 A N 2.417 125.287 122.820 0.084 0.000 2.285 94 A HA 0.527 4.842 4.320 -0.008 0.000 0.310 94 A C -0.494 177.116 177.584 0.042 0.000 1.266 94 A CA -0.742 51.315 52.037 0.034 0.000 0.832 94 A CB 0.063 19.053 19.000 -0.015 0.000 1.163 94 A HN 0.897 nan 8.150 nan 0.000 0.499 95 D N 2.100 122.521 120.400 0.035 0.000 2.686 95 D HA -0.219 4.416 4.640 -0.008 0.000 0.235 95 D C 1.217 177.543 176.300 0.043 0.000 1.160 95 D CA 2.556 56.571 54.000 0.025 0.000 0.645 95 D CB -1.250 39.554 40.800 0.008 0.000 1.039 95 D HN 1.870 nan 8.370 nan 0.000 0.423 96 G N -0.861 107.985 108.800 0.076 0.000 2.225 96 G HA2 -0.373 3.582 3.960 -0.008 0.000 0.254 96 G HA3 -0.373 3.582 3.960 -0.008 0.000 0.254 96 G C 0.320 175.331 174.900 0.185 0.000 0.988 96 G CA 0.637 45.788 45.100 0.085 0.000 0.625 96 G HN 0.488 nan 8.290 nan 0.000 0.527 97 K N 0.479 120.973 120.400 0.158 0.000 2.213 97 K HA 0.595 4.910 4.320 -0.008 0.000 0.270 97 K C 0.437 177.076 176.600 0.066 0.000 1.002 97 K CA -0.643 55.717 56.287 0.121 0.000 0.868 97 K CB 1.433 33.963 32.500 0.051 0.000 1.093 97 K HN 0.213 nan 8.250 nan 0.000 0.454 98 M N 4.712 124.284 119.600 -0.046 0.000 2.251 98 M HA -0.013 4.462 4.480 -0.008 0.000 0.346 98 M C 0.592 176.774 176.300 -0.197 0.000 1.499 98 M CA -0.020 55.033 55.300 -0.413 0.000 1.128 98 M CB 0.742 33.026 32.600 -0.527 0.000 1.809 98 M HN 0.533 nan 8.290 nan 0.000 0.464 99 V N 4.930 124.739 119.914 -0.175 0.000 2.407 99 V HA -0.306 3.809 4.120 -0.008 0.000 0.248 99 V C 1.611 177.699 176.094 -0.011 0.000 1.055 99 V CA 2.173 64.452 62.300 -0.035 0.000 1.049 99 V CB -1.055 30.749 31.823 -0.032 0.000 0.662 99 V HN 0.827 nan 8.190 nan 0.000 0.455 100 N N 0.208 118.868 118.700 -0.068 0.000 2.120 100 N HA -0.169 4.566 4.740 -0.008 0.000 0.188 100 N C 1.897 177.383 175.510 -0.040 0.000 1.024 100 N CA 1.277 54.315 53.050 -0.019 0.000 0.852 100 N CB -0.375 38.139 38.487 0.044 0.000 1.003 100 N HN 0.472 nan 8.380 nan 0.000 0.424 101 E N 0.989 121.135 120.200 -0.090 0.000 2.107 101 E HA -0.029 4.316 4.350 -0.008 0.000 0.191 101 E C 1.755 178.314 176.600 -0.067 0.000 0.982 101 E CA 0.833 57.154 56.400 -0.133 0.000 0.809 101 E CB -0.122 29.446 29.700 -0.221 0.000 0.756 101 E HN 0.298 nan 8.360 nan 0.000 0.459 102 A N 1.835 124.660 122.820 0.007 0.000 1.883 102 A HA -0.175 4.140 4.320 -0.008 0.000 0.217 102 A C 2.305 179.893 177.584 0.007 0.000 1.186 102 A CA 1.244 53.349 52.037 0.114 0.000 0.624 102 A CB -0.644 18.524 19.000 0.280 0.000 0.822 102 A HN 0.297 nan 8.150 nan 0.000 0.444 103 L N -0.345 120.851 121.223 -0.045 0.000 2.042 103 L HA -0.151 4.184 4.340 -0.008 0.000 0.210 103 L C 2.639 179.380 176.870 -0.215 0.000 1.076 103 L CA 1.599 56.277 54.840 -0.269 0.000 0.749 103 L CB -1.277 40.697 42.059 -0.141 0.000 0.893 103 L HN 0.281 nan 8.230 nan 0.000 0.432 104 V N -0.396 119.455 119.914 -0.106 0.000 2.453 104 V HA -0.206 3.909 4.120 -0.008 0.000 0.247 104 V C 2.677 178.747 176.094 -0.039 0.000 1.048 104 V CA 1.300 63.569 62.300 -0.052 0.000 1.049 104 V CB -0.536 31.266 31.823 -0.036 0.000 0.672 104 V HN 0.366 nan 8.190 nan 0.000 0.457 105 R N 0.530 120.992 120.500 -0.064 0.000 2.120 105 R HA -0.116 4.219 4.340 -0.008 0.000 0.234 105 R C 2.018 178.295 176.300 -0.038 0.000 1.123 105 R CA 1.422 57.498 56.100 -0.040 0.000 0.975 105 R CB -0.385 29.900 30.300 -0.025 0.000 0.866 105 R HN 0.411 nan 8.270 nan 0.000 0.446 106 Q N -0.618 119.115 119.800 -0.112 0.000 2.403 106 Q HA 0.193 4.528 4.340 -0.008 0.000 0.203 106 Q C 0.571 176.486 176.000 -0.142 0.000 0.932 106 Q CA 0.809 56.522 55.803 -0.150 0.000 0.945 106 Q CB 0.574 29.097 28.738 -0.359 0.000 1.045 106 Q HN 0.584 nan 8.270 nan 0.000 0.511 107 G N 1.205 109.961 108.800 -0.073 0.000 2.176 107 G HA2 -0.253 3.702 3.960 -0.008 0.000 0.252 107 G HA3 -0.253 3.702 3.960 -0.008 0.000 0.252 107 G C 0.449 175.143 174.900 -0.344 0.000 1.024 107 G CA 0.358 45.412 45.100 -0.076 0.000 0.755 107 G HN 0.410 nan 8.290 nan 0.000 0.507 108 L N -0.586 120.443 121.223 -0.325 0.000 2.857 108 L HA 0.664 4.999 4.340 -0.008 0.000 0.249 108 L C 1.023 177.740 176.870 -0.256 0.000 1.172 108 L CA 0.564 55.196 54.840 -0.348 0.000 0.980 108 L CB 0.240 42.060 42.059 -0.397 0.000 1.299 108 L HN 0.639 nan 8.230 nan 0.000 0.535 109 A N -0.190 122.504 122.820 -0.211 0.000 2.608 109 A HA 0.664 4.979 4.320 -0.008 0.000 0.292 109 A C -1.288 176.257 177.584 -0.065 0.000 1.066 109 A CA -0.720 51.241 52.037 -0.127 0.000 0.676 109 A CB 1.544 20.498 19.000 -0.077 0.000 1.277 109 A HN 0.002 nan 8.150 nan 0.000 0.413 110 K N 0.391 120.776 120.400 -0.025 0.000 2.221 110 K HA 0.638 4.953 4.320 -0.008 0.000 0.243 110 K C -0.729 175.917 176.600 0.076 0.000 0.968 110 K CA -0.888 55.447 56.287 0.080 0.000 0.846 110 K CB 2.157 34.706 32.500 0.083 0.000 1.141 110 K HN 0.409 nan 8.250 nan 0.000 0.434 111 V N 2.296 122.268 119.914 0.097 0.000 2.521 111 V HA 0.070 4.185 4.120 -0.008 0.000 0.286 111 V C 0.618 176.756 176.094 0.072 0.000 1.034 111 V CA -0.192 62.148 62.300 0.067 0.000 1.045 111 V CB 0.601 32.453 31.823 0.049 0.000 0.974 111 V HN 0.899 nan 8.190 nan 0.000 0.480 112 A N 4.673 127.537 122.820 0.073 0.000 2.310 112 A HA 0.418 4.733 4.320 -0.008 0.000 0.260 112 A C -0.362 177.275 177.584 0.089 0.000 1.112 112 A CA -0.328 51.768 52.037 0.099 0.000 0.804 112 A CB 0.054 19.125 19.000 0.117 0.000 1.081 112 A HN 0.802 nan 8.150 nan 0.000 0.499 113 Y N 0.437 120.725 120.300 -0.020 0.000 2.526 113 Y HA 0.368 4.915 4.550 -0.006 0.000 0.330 113 Y C 0.013 175.753 175.900 -0.266 0.000 1.156 113 Y CA 0.453 58.470 58.100 -0.139 0.000 1.419 113 Y CB 0.470 38.831 38.460 -0.165 0.000 1.250 113 Y HN 0.364 nan 8.280 nan 0.000 0.540 114 V N 7.444 126.946 119.914 -0.687 0.000 2.481 114 V HA 0.162 4.277 4.120 -0.008 0.000 0.286 114 V C -1.083 174.657 176.094 -0.590 0.000 1.042 114 V CA -0.745 61.291 62.300 -0.439 0.000 0.928 114 V CB 0.903 32.563 31.823 -0.271 0.000 0.986 114 V HN 0.596 nan 8.190 nan 0.000 0.462 115 Y N 3.797 124.084 120.300 -0.021 0.000 2.388 115 Y HA 0.406 4.953 4.550 -0.005 0.000 0.328 115 Y C 0.738 176.646 175.900 0.013 0.000 0.963 115 Y CA -1.019 57.094 58.100 0.022 0.000 1.240 115 Y CB 1.014 39.517 38.460 0.072 0.000 1.118 115 Y HN 0.499 nan 8.280 nan 0.000 0.484 116 K N 3.982 124.445 120.400 0.104 0.000 2.380 116 K HA 0.114 4.429 4.320 -0.008 0.000 0.267 116 K C -2.023 174.637 176.600 0.099 0.000 0.990 116 K CA -1.241 55.093 56.287 0.078 0.000 0.946 116 K CB 0.560 33.085 32.500 0.041 0.000 0.937 116 K HN 0.367 nan 8.250 nan 0.000 0.491 117 P HA 0.112 nan 4.420 nan 0.000 0.254 117 P C -0.707 176.640 177.300 0.078 0.000 1.620 117 P CA -0.169 62.970 63.100 0.064 0.000 1.050 117 P CB 0.065 31.796 31.700 0.052 0.000 1.539 118 N N 2.607 121.366 118.700 0.099 0.000 3.245 118 N HA 0.037 4.772 4.740 -0.008 0.000 0.296 118 N C 0.431 176.015 175.510 0.123 0.000 1.254 118 N CA 0.115 53.230 53.050 0.108 0.000 1.190 118 N CB -0.452 38.096 38.487 0.102 0.000 1.460 118 N HN 0.291 nan 8.380 nan 0.000 0.538 119 N N -1.968 116.799 118.700 0.111 0.000 2.193 119 N HA 0.023 4.758 4.740 -0.008 0.000 0.236 119 N C 0.583 176.135 175.510 0.071 0.000 1.347 119 N CA -0.223 52.886 53.050 0.098 0.000 0.812 119 N CB -0.270 38.242 38.487 0.041 0.000 1.297 119 N HN -0.186 nan 8.380 nan 0.000 0.499 120 T N 0.079 114.657 114.554 0.040 0.000 2.699 120 T HA -0.141 4.204 4.350 -0.008 0.000 0.268 120 T C 0.523 175.113 174.700 -0.184 0.000 1.036 120 T CA 1.459 63.487 62.100 -0.121 0.000 1.147 120 T CB -0.313 68.397 68.868 -0.262 0.000 0.862 120 T HN 0.420 nan 8.240 nan 0.000 0.446 121 H N 0.497 119.567 119.070 -0.001 0.000 2.507 121 H HA 0.311 4.861 4.556 -0.010 0.000 0.294 121 H C 1.792 177.141 175.328 0.036 0.000 1.064 121 H CA -0.183 55.828 56.048 -0.061 0.000 1.138 121 H CB -0.065 29.512 29.762 -0.309 0.000 1.515 121 H HN 0.554 nan 8.280 nan 0.000 0.547 122 E N 0.831 121.112 120.200 0.134 0.000 2.051 122 E HA -0.173 4.172 4.350 -0.008 0.000 0.192 122 E C 1.645 178.289 176.600 0.074 0.000 0.991 122 E CA 0.812 57.268 56.400 0.093 0.000 0.799 122 E CB 0.421 30.149 29.700 0.047 0.000 0.748 122 E HN 0.310 nan 8.360 nan 0.000 0.449 123 Q N -0.268 119.579 119.800 0.079 0.000 2.084 123 Q HA -0.197 4.138 4.340 -0.008 0.000 0.202 123 Q C 2.162 178.227 176.000 0.109 0.000 0.978 123 Q CA 1.545 57.389 55.803 0.068 0.000 0.844 123 Q CB -0.431 28.340 28.738 0.056 0.000 0.898 123 Q HN 0.437 nan 8.270 nan 0.000 0.426 124 H N 0.888 119.971 119.070 0.022 0.000 2.319 124 H HA -0.086 4.463 4.556 -0.011 0.000 0.297 124 H C 2.000 177.325 175.328 -0.005 0.000 1.097 124 H CA 1.631 57.679 56.048 0.001 0.000 1.285 124 H CB -0.375 29.378 29.762 -0.016 0.000 1.368 124 H HN 0.127 nan 8.280 nan 0.000 0.495 125 L N -0.382 120.785 121.223 -0.094 0.000 2.093 125 L HA -0.116 4.219 4.340 -0.008 0.000 0.208 125 L C 2.824 179.645 176.870 -0.081 0.000 1.085 125 L CA 1.243 55.990 54.840 -0.155 0.000 0.755 125 L CB -0.336 41.699 42.059 -0.040 0.000 0.904 125 L HN 0.240 nan 8.230 nan 0.000 0.435 126 R N 0.146 120.631 120.500 -0.026 0.000 2.120 126 R HA -0.155 4.180 4.340 -0.008 0.000 0.234 126 R C 2.277 178.554 176.300 -0.039 0.000 1.123 126 R CA 1.158 57.244 56.100 -0.024 0.000 0.975 126 R CB -0.048 30.245 30.300 -0.012 0.000 0.866 126 R HN 0.329 nan 8.270 nan 0.000 0.446 127 K N -0.305 120.082 120.400 -0.022 0.000 2.057 127 K HA -0.033 4.282 4.320 -0.008 0.000 0.206 127 K C 2.109 178.680 176.600 -0.048 0.000 1.050 127 K CA 1.461 57.737 56.287 -0.018 0.000 0.935 127 K CB 0.031 32.554 32.500 0.038 0.000 0.715 127 K HN -0.010 nan 8.250 nan 0.000 0.439 128 S N 0.969 116.619 115.700 -0.084 0.000 2.402 128 S HA -0.160 4.305 4.470 -0.008 0.000 0.229 128 S C 1.854 176.410 174.600 -0.073 0.000 1.021 128 S CA 1.041 59.187 58.200 -0.090 0.000 0.974 128 S CB -0.074 63.032 63.200 -0.156 0.000 0.800 128 S HN 0.349 nan 8.310 nan 0.000 0.484 129 E N 1.266 121.426 120.200 -0.067 0.000 2.106 129 E HA -0.099 4.246 4.350 -0.008 0.000 0.192 129 E C 2.155 178.639 176.600 -0.193 0.000 0.984 129 E CA 0.846 57.213 56.400 -0.056 0.000 0.806 129 E CB -0.206 29.492 29.700 -0.003 0.000 0.750 129 E HN 0.468 nan 8.360 nan 0.000 0.458 130 A N 0.930 123.647 122.820 -0.172 0.000 1.883 130 A HA -0.279 4.037 4.320 -0.008 0.000 0.217 130 A C 2.137 179.600 177.584 -0.203 0.000 1.186 130 A CA 1.917 53.829 52.037 -0.208 0.000 0.624 130 A CB -0.674 18.247 19.000 -0.132 0.000 0.822 130 A HN 0.286 nan 8.150 nan 0.000 0.444 131 Q N -0.345 119.375 119.800 -0.133 0.000 2.050 131 Q HA -0.012 4.323 4.340 -0.008 0.000 0.202 131 Q C 2.086 178.020 176.000 -0.111 0.000 0.980 131 Q CA 2.172 57.914 55.803 -0.101 0.000 0.840 131 Q CB -0.635 28.069 28.738 -0.057 0.000 0.898 131 Q HN 0.567 nan 8.270 nan 0.000 0.424 132 A N 0.191 122.949 122.820 -0.103 0.000 2.019 132 A HA -0.189 4.126 4.320 -0.008 0.000 0.219 132 A C 1.930 179.412 177.584 -0.171 0.000 1.164 132 A CA 1.552 53.563 52.037 -0.042 0.000 0.644 132 A CB -0.383 18.678 19.000 0.100 0.000 0.805 132 A HN 0.350 nan 8.150 nan 0.000 0.449 133 K N -0.357 119.734 120.400 -0.514 0.000 2.025 133 K HA -0.128 4.187 4.320 -0.008 0.000 0.207 133 K C 2.207 178.620 176.600 -0.311 0.000 1.049 133 K CA 1.488 57.316 56.287 -0.764 0.000 0.933 133 K CB -0.153 31.762 32.500 -0.976 0.000 0.714 133 K HN 0.495 nan 8.250 nan 0.000 0.438 134 K N 1.626 121.886 120.400 -0.233 0.000 2.063 134 K HA -0.189 4.126 4.320 -0.008 0.000 0.208 134 K C 1.274 177.829 176.600 -0.074 0.000 1.048 134 K CA 1.629 57.839 56.287 -0.129 0.000 0.928 134 K CB 0.100 32.536 32.500 -0.107 0.000 0.713 134 K HN 0.161 nan 8.250 nan 0.000 0.442 135 E N 0.505 120.670 120.200 -0.059 0.000 2.502 135 E HA -0.016 4.329 4.350 -0.008 0.000 0.194 135 E C -0.501 176.107 176.600 0.015 0.000 1.062 135 E CA 0.036 56.427 56.400 -0.015 0.000 0.867 135 E CB 0.234 29.930 29.700 -0.006 0.000 0.888 135 E HN 0.189 nan 8.360 nan 0.000 0.510 136 K N 0.749 121.165 120.400 0.026 0.000 3.077 136 K HA -0.202 4.113 4.320 -0.008 0.000 0.264 136 K C -0.556 176.110 176.600 0.110 0.000 1.008 136 K CA 0.380 56.722 56.287 0.091 0.000 0.740 136 K CB -1.744 30.791 32.500 0.060 0.000 1.273 136 K HN 0.267 nan 8.250 nan 0.000 0.477 137 L N 1.187 122.489 121.223 0.131 0.000 2.331 137 L HA 0.125 4.460 4.340 -0.008 0.000 0.278 137 L C 1.489 178.344 176.870 -0.024 0.000 1.106 137 L CA -0.225 54.655 54.840 0.066 0.000 0.824 137 L CB 0.601 42.692 42.059 0.054 0.000 1.142 137 L HN 0.331 nan 8.230 nan 0.000 0.443 138 N N 1.804 120.439 118.700 -0.109 0.000 1.276 138 N HA -0.379 4.356 4.740 -0.008 0.000 0.137 138 N C 1.223 176.313 175.510 -0.699 0.000 0.642 138 N CA 2.176 54.991 53.050 -0.391 0.000 0.986 138 N CB -0.671 37.502 38.487 -0.524 0.000 1.277 138 N HN 0.630 nan 8.380 nan 0.000 0.495 139 I N 0.010 119.851 120.570 -1.216 0.000 2.381 139 I HA -0.245 3.920 4.170 -0.008 0.000 0.255 139 I C 1.539 177.233 176.117 -0.705 0.000 1.140 139 I CA 1.712 62.382 61.300 -1.050 0.000 1.404 139 I CB -0.272 37.059 38.000 -1.116 0.000 1.075 139 I HN 0.429 nan 8.210 nan 0.000 0.433 140 W N 0.369 121.547 121.300 -0.204 0.000 3.278 140 W HA 0.098 4.757 4.660 -0.001 0.000 0.308 140 W C 1.638 178.120 176.519 -0.062 0.000 1.253 140 W CA -0.381 56.901 57.345 -0.105 0.000 1.759 140 W CB -0.088 29.314 29.460 -0.095 0.000 1.093 140 W HN 0.035 nan 8.180 nan 0.000 0.648 141 S N 0.000 115.756 115.700 0.093 0.000 2.498 141 S HA 0.000 4.465 4.470 -0.008 0.000 0.327 141 S CA 0.000 58.260 58.200 0.100 0.000 1.107 141 S CB 0.000 63.253 63.200 0.088 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517