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 2e5l_1_E DATA FIRST_RESID 5 DATA SEQUENCE DFEEKMILIR RTARMQAGGR RFRFGALVVV GDRQGRVGLG FGKAPEVPLA DATA SEQUENCE VQKAGYYARR NMVEVPLQNG TIPHEIEVEF GASKIVLKPA APGTGVIAGA DATA SEQUENCE VPRAILELAG VTDILTKELG SRNPINIAYA TMEALRQLRT KADVERLRKG 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.214 176.300 -0.143 0.000 2.045 5 D CA 0.000 53.874 54.000 -0.209 0.000 0.868 5 D CB 0.000 40.658 40.800 -0.237 0.000 0.688 6 F N 1.050 121.005 119.950 0.008 0.000 2.568 6 F HA 0.026 4.553 4.527 0.000 0.000 0.394 6 F C 1.314 177.118 175.800 0.007 0.000 1.032 6 F CA 0.832 58.837 58.000 0.009 0.000 1.242 6 F CB 0.146 39.154 39.000 0.014 0.000 0.966 6 F HN 0.190 nan 8.300 nan 0.000 0.560 7 E N 3.370 123.700 120.200 0.217 0.000 2.145 7 E HA 0.122 4.472 4.350 0.000 0.000 0.270 7 E C -0.390 176.268 176.600 0.096 0.000 0.906 7 E CA -0.700 55.772 56.400 0.120 0.000 0.761 7 E CB 0.885 30.628 29.700 0.071 0.000 1.116 7 E HN 0.632 nan 8.360 nan 0.000 0.408 8 E N 3.991 124.232 120.200 0.069 0.000 2.418 8 E HA 0.030 4.380 4.350 0.000 0.000 0.261 8 E C -0.794 175.824 176.600 0.029 0.000 1.070 8 E CA 0.243 56.667 56.400 0.040 0.000 0.931 8 E CB 0.649 30.366 29.700 0.027 0.000 0.954 8 E HN 0.282 nan 8.360 nan 0.000 0.439 9 K N 4.240 124.652 120.400 0.020 0.000 2.707 9 K HA 0.114 4.434 4.320 0.000 0.000 0.283 9 K C -0.927 175.678 176.600 0.008 0.000 1.105 9 K CA -0.351 55.944 56.287 0.013 0.000 1.018 9 K CB 1.129 33.638 32.500 0.014 0.000 1.315 9 K HN 0.663 nan 8.250 nan 0.000 0.495 10 M N 4.801 124.403 119.600 0.004 0.000 2.217 10 M HA 0.106 4.586 4.480 0.000 0.000 0.352 10 M C 0.396 176.698 176.300 0.003 0.000 1.376 10 M CA -0.051 55.252 55.300 0.005 0.000 1.107 10 M CB 0.440 33.038 32.600 -0.003 0.000 1.723 10 M HN 0.528 nan 8.290 nan 0.000 0.461 11 I N 5.661 126.236 120.570 0.008 0.000 2.494 11 I HA 0.132 4.302 4.170 0.000 0.000 0.250 11 I C 0.121 176.241 176.117 0.005 0.000 1.112 11 I CA 0.955 62.254 61.300 -0.001 0.000 1.438 11 I CB -0.287 37.704 38.000 -0.014 0.000 1.111 11 I HN 0.708 nan 8.210 nan 0.000 0.431 12 L N 0.546 121.784 121.223 0.026 0.000 2.940 12 L HA 0.400 4.740 4.340 0.000 0.000 0.247 12 L C -1.469 175.435 176.870 0.058 0.000 0.970 12 L CA -1.151 53.709 54.840 0.033 0.000 1.003 12 L CB 0.858 42.936 42.059 0.032 0.000 1.552 12 L HN 0.064 nan 8.230 nan 0.000 0.432 13 I N 0.630 121.221 120.570 0.035 0.000 2.499 13 I HA 0.794 4.964 4.170 0.000 0.000 0.288 13 I C -0.288 175.859 176.117 0.050 0.000 1.048 13 I CA -0.710 60.609 61.300 0.032 0.000 1.062 13 I CB 2.067 40.048 38.000 -0.031 0.000 1.238 13 I HN 0.929 nan 8.210 nan 0.000 0.426 14 R N 4.446 125.001 120.500 0.093 0.000 2.832 14 R HA 0.660 5.000 4.340 0.000 0.000 0.271 14 R C -0.889 175.524 176.300 0.188 0.000 0.996 14 R CA -1.006 55.162 56.100 0.113 0.000 0.977 14 R CB 2.165 32.534 30.300 0.115 0.000 1.168 14 R HN 0.649 nan 8.270 nan 0.000 0.482 15 R N 1.830 122.432 120.500 0.170 0.000 2.310 15 R HA 0.290 4.630 4.340 0.000 0.000 0.324 15 R C -1.262 175.077 176.300 0.064 0.000 0.955 15 R CA -0.273 55.931 56.100 0.173 0.000 0.830 15 R CB 1.724 32.100 30.300 0.126 0.000 1.154 15 R HN 0.879 nan 8.270 nan 0.000 0.458 16 T N 1.858 116.442 114.554 0.050 0.000 2.943 16 T HA 0.724 5.074 4.350 0.000 0.000 0.284 16 T C -0.394 174.378 174.700 0.120 0.000 1.015 16 T CA -0.603 61.542 62.100 0.074 0.000 1.042 16 T CB 1.773 70.675 68.868 0.057 0.000 1.055 16 T HN 0.640 nan 8.240 nan 0.000 0.500 17 A N 1.471 124.371 122.820 0.134 0.000 2.413 17 A HA 0.837 5.157 4.320 0.000 0.000 0.307 17 A C -0.102 177.488 177.584 0.010 0.000 1.087 17 A CA -0.899 51.217 52.037 0.132 0.000 0.750 17 A CB 1.646 20.767 19.000 0.202 0.000 1.296 17 A HN 0.817 nan 8.150 nan 0.000 0.423 18 R N 0.531 120.986 120.500 -0.074 0.000 3.173 18 R HA 0.812 5.152 4.340 0.000 0.000 0.225 18 R C -1.427 174.807 176.300 -0.111 0.000 1.587 18 R CA -0.734 55.321 56.100 -0.077 0.000 1.033 18 R CB 1.044 31.296 30.300 -0.081 0.000 1.804 18 R HN 0.617 nan 8.270 nan 0.000 0.526 19 M N 1.718 121.262 119.600 -0.093 0.000 2.274 19 M HA 0.287 4.767 4.480 0.000 0.000 0.272 19 M C -1.350 174.903 176.300 -0.078 0.000 1.053 19 M CA -0.571 54.673 55.300 -0.094 0.000 0.978 19 M CB 1.912 34.473 32.600 -0.064 0.000 1.836 19 M HN 0.561 nan 8.290 nan 0.000 0.484 20 Q N 1.038 120.785 119.800 -0.088 0.000 2.572 20 Q HA 0.842 5.182 4.340 0.000 0.000 0.284 20 Q C -0.734 175.229 176.000 -0.060 0.000 1.091 20 Q CA -0.584 55.179 55.803 -0.067 0.000 0.840 20 Q CB 2.283 30.978 28.738 -0.071 0.000 1.433 20 Q HN 0.837 nan 8.270 nan 0.000 0.471 21 A N -0.376 122.416 122.820 -0.047 0.000 2.409 21 A HA 0.523 4.843 4.320 0.000 0.000 0.262 21 A C 0.976 178.533 177.584 -0.045 0.000 1.113 21 A CA 0.943 52.956 52.037 -0.040 0.000 0.790 21 A CB -0.400 18.582 19.000 -0.030 0.000 1.046 21 A HN 0.926 nan 8.150 nan 0.000 0.496 22 G N 1.623 110.396 108.800 -0.045 0.000 2.383 22 G HA2 0.031 3.991 3.960 0.000 0.000 0.229 22 G HA3 0.031 3.991 3.960 0.000 0.000 0.229 22 G C 0.891 175.754 174.900 -0.062 0.000 1.089 22 G CA 0.473 45.546 45.100 -0.045 0.000 0.640 22 G HN 2.145 nan 8.290 nan 0.000 0.510 23 G N -0.849 107.899 108.800 -0.086 0.000 2.730 23 G HA2 0.670 4.630 3.960 0.000 0.000 0.289 23 G HA3 0.670 4.630 3.960 0.000 0.000 0.289 23 G C -0.673 174.115 174.900 -0.186 0.000 1.341 23 G CA -0.834 44.188 45.100 -0.130 0.000 0.932 23 G HN 0.499 nan 8.290 nan 0.000 0.481 24 R N 1.007 121.321 120.500 -0.310 0.000 2.396 24 R HA 0.279 4.620 4.340 0.000 0.000 0.292 24 R C -0.261 175.644 176.300 -0.659 0.000 1.240 24 R CA -0.642 55.207 56.100 -0.418 0.000 1.270 24 R CB 1.442 31.450 30.300 -0.487 0.000 1.108 24 R HN 0.337 nan 8.270 nan 0.000 0.573 25 R N 2.330 122.585 120.500 -0.408 0.000 2.421 25 R HA 0.091 4.431 4.340 0.000 0.000 0.305 25 R C -0.277 175.807 176.300 -0.359 0.000 1.039 25 R CA 0.357 56.241 56.100 -0.360 0.000 1.003 25 R CB 0.314 30.508 30.300 -0.177 0.000 0.959 25 R HN 0.297 nan 8.270 nan 0.000 0.427 26 F N 1.657 121.513 119.950 -0.156 0.000 2.375 26 F HA 0.431 4.958 4.527 0.000 0.000 0.313 26 F C 1.142 176.738 175.800 -0.340 0.000 1.176 26 F CA -0.389 57.459 58.000 -0.253 0.000 1.142 26 F CB 0.844 39.639 39.000 -0.342 0.000 1.275 26 F HN 0.235 nan 8.300 nan 0.000 0.544 27 R N 0.579 120.968 120.500 -0.184 0.000 2.643 27 R HA 0.455 4.795 4.340 0.000 0.000 0.269 27 R C -1.903 174.207 176.300 -0.317 0.000 1.037 27 R CA -0.848 55.099 56.100 -0.255 0.000 0.894 27 R CB 2.017 32.269 30.300 -0.080 0.000 1.238 27 R HN 0.522 nan 8.270 nan 0.000 0.459 28 F N -0.232 119.721 119.950 0.005 0.000 2.507 28 F HA 0.643 5.170 4.527 0.000 0.000 0.327 28 F C 0.919 176.669 175.800 -0.084 0.000 1.068 28 F CA -0.918 57.062 58.000 -0.033 0.000 0.965 28 F CB 2.406 41.384 39.000 -0.037 0.000 1.192 28 F HN 0.515 nan 8.300 nan 0.000 0.476 29 G N 0.806 109.680 108.800 0.123 0.000 2.666 29 G HA2 0.662 4.622 3.960 0.000 0.000 0.303 29 G HA3 0.662 4.622 3.960 0.000 0.000 0.303 29 G C -1.888 172.961 174.900 -0.086 0.000 1.412 29 G CA -0.761 44.268 45.100 -0.118 0.000 0.979 29 G HN 0.848 nan 8.290 nan 0.000 0.507 30 A N 2.587 125.309 122.820 -0.163 0.000 2.343 30 A HA 0.784 5.104 4.320 0.000 0.000 0.316 30 A C -0.803 176.861 177.584 0.135 0.000 1.104 30 A CA -0.596 51.436 52.037 -0.009 0.000 0.768 30 A CB 1.469 20.458 19.000 -0.018 0.000 1.213 30 A HN 0.714 nan 8.150 nan 0.000 0.456 31 L N 3.992 125.335 121.223 0.200 0.000 2.301 31 L HA 0.472 4.812 4.340 0.000 0.000 0.278 31 L C -1.116 175.816 176.870 0.103 0.000 1.022 31 L CA -0.522 54.461 54.840 0.238 0.000 0.854 31 L CB 1.158 43.306 42.059 0.147 0.000 1.226 31 L HN 0.535 nan 8.230 nan 0.000 0.429 32 V N 4.351 124.323 119.914 0.096 0.000 2.630 32 V HA 0.497 4.617 4.120 0.000 0.000 0.305 32 V C 0.021 176.132 176.094 0.029 0.000 1.046 32 V CA -0.720 61.608 62.300 0.047 0.000 0.934 32 V CB 2.299 34.146 31.823 0.039 0.000 1.003 32 V HN 0.322 nan 8.190 nan 0.000 0.451 33 V N 3.729 123.651 119.914 0.013 0.000 2.513 33 V HA 0.660 4.780 4.120 0.000 0.000 0.299 33 V C -0.272 175.828 176.094 0.010 0.000 1.035 33 V CA -0.395 61.908 62.300 0.006 0.000 0.889 33 V CB 1.920 33.743 31.823 0.000 0.000 0.988 33 V HN 0.657 nan 8.190 nan 0.000 0.440 34 V N 2.320 122.235 119.914 0.001 0.000 3.040 34 V HA 1.066 5.186 4.120 0.000 0.000 0.312 34 V C 0.339 176.471 176.094 0.063 0.000 1.115 34 V CA -0.078 62.228 62.300 0.010 0.000 0.998 34 V CB 1.916 33.682 31.823 -0.095 0.000 1.042 34 V HN 1.159 nan 8.190 nan 0.000 0.433 35 G N 0.985 109.897 108.800 0.187 0.000 2.356 35 G HA2 0.498 4.458 3.960 0.000 0.000 0.294 35 G HA3 0.498 4.458 3.960 0.000 0.000 0.294 35 G C -1.188 173.902 174.900 0.316 0.000 1.423 35 G CA 0.184 45.435 45.100 0.252 0.000 0.806 35 G HN 0.685 nan 8.290 nan 0.000 0.527 36 D N -1.337 119.175 120.400 0.187 0.000 2.479 36 D HA 0.128 4.768 4.640 0.000 0.000 0.218 36 D C 1.095 177.398 176.300 0.005 0.000 1.177 36 D CA -0.534 53.482 54.000 0.025 0.000 0.830 36 D CB 0.305 41.026 40.800 -0.133 0.000 1.014 36 D HN 0.626 nan 8.370 nan 0.000 0.503 37 R N -1.204 119.316 120.500 0.034 0.000 4.016 37 R HA -0.273 4.067 4.340 0.000 0.000 0.385 37 R C 1.057 177.361 176.300 0.006 0.000 1.158 37 R CA 1.557 57.667 56.100 0.017 0.000 1.117 37 R CB -1.261 29.044 30.300 0.008 0.000 1.635 37 R HN 0.212 nan 8.270 nan 0.000 0.560 38 Q N -1.087 118.716 119.800 0.005 0.000 2.240 38 Q HA 0.249 4.589 4.340 0.000 0.000 0.194 38 Q C 1.031 177.040 176.000 0.014 0.000 0.982 38 Q CA 1.941 57.744 55.803 0.000 0.000 0.842 38 Q CB 0.750 29.480 28.738 -0.013 0.000 0.941 38 Q HN 0.375 nan 8.270 nan 0.000 0.516 39 G N -0.068 108.749 108.800 0.028 0.000 4.504 39 G HA2 0.195 4.155 3.960 0.000 0.000 0.229 39 G HA3 0.195 4.155 3.960 0.000 0.000 0.229 39 G C -1.107 173.822 174.900 0.048 0.000 3.132 39 G CA -0.665 44.455 45.100 0.033 0.000 0.731 39 G HN 0.008 nan 8.290 nan 0.000 0.253 40 R N 0.647 121.193 120.500 0.076 0.000 2.575 40 R HA 0.494 4.834 4.340 0.000 0.000 0.292 40 R C -0.464 175.903 176.300 0.110 0.000 1.246 40 R CA -0.650 55.508 56.100 0.097 0.000 0.973 40 R CB 2.411 32.797 30.300 0.144 0.000 1.187 40 R HN 0.362 nan 8.270 nan 0.000 0.478 41 V N -0.374 119.578 119.914 0.064 0.000 2.435 41 V HA 0.883 5.003 4.120 0.000 0.000 0.290 41 V C 0.437 176.540 176.094 0.015 0.000 1.030 41 V CA -0.535 61.794 62.300 0.049 0.000 0.881 41 V CB 1.605 33.446 31.823 0.031 0.000 0.983 41 V HN 0.663 nan 8.190 nan 0.000 0.445 42 G N 2.948 111.742 108.800 -0.011 0.000 2.557 42 G HA2 0.730 4.690 3.960 0.000 0.000 0.302 42 G HA3 0.730 4.690 3.960 0.000 0.000 0.302 42 G C -0.987 173.906 174.900 -0.013 0.000 1.311 42 G CA -0.935 44.143 45.100 -0.037 0.000 1.030 42 G HN 1.326 nan 8.290 nan 0.000 0.509 43 L N 0.114 121.340 121.223 0.005 0.000 2.969 43 L HA 0.478 4.818 4.340 0.000 0.000 0.250 43 L C -0.045 176.875 176.870 0.084 0.000 0.953 43 L CA -0.493 54.363 54.840 0.027 0.000 1.066 43 L CB 0.724 42.790 42.059 0.012 0.000 1.497 43 L HN 0.903 nan 8.230 nan 0.000 0.512 44 G N 1.986 110.858 108.800 0.119 0.000 2.489 44 G HA2 0.678 4.638 3.960 0.000 0.000 0.327 44 G HA3 0.678 4.638 3.960 0.000 0.000 0.327 44 G C -1.890 173.206 174.900 0.328 0.000 1.189 44 G CA -0.404 44.836 45.100 0.233 0.000 0.962 44 G HN 0.318 nan 8.290 nan 0.000 0.486 45 F N 1.149 121.205 119.950 0.176 0.000 2.771 45 F HA 0.588 5.115 4.527 0.000 0.000 0.365 45 F C 0.264 176.207 175.800 0.238 0.000 1.169 45 F CA -1.313 56.767 58.000 0.133 0.000 1.093 45 F CB 1.426 40.478 39.000 0.086 0.000 1.363 45 F HN 0.623 nan 8.300 nan 0.000 0.496 46 G N 4.249 113.076 108.800 0.044 0.000 2.343 46 G HA2 0.550 4.510 3.960 0.000 0.000 0.319 46 G HA3 0.550 4.510 3.960 0.000 0.000 0.319 46 G C -1.184 173.633 174.900 -0.138 0.000 1.126 46 G CA -0.667 44.461 45.100 0.046 0.000 0.889 46 G HN 0.420 nan 8.290 nan 0.000 0.457 47 K N 0.578 120.935 120.400 -0.072 0.000 2.182 47 K HA 0.778 5.098 4.320 0.000 0.000 0.262 47 K C -0.107 176.504 176.600 0.019 0.000 0.957 47 K CA -0.200 56.044 56.287 -0.072 0.000 0.842 47 K CB 2.280 34.736 32.500 -0.073 0.000 1.099 47 K HN 0.737 nan 8.250 nan 0.000 0.438 48 A N 2.604 125.456 122.820 0.054 0.000 2.612 48 A HA 0.509 4.829 4.320 0.000 0.000 0.293 48 A C -2.306 175.357 177.584 0.132 0.000 1.075 48 A CA -1.189 50.894 52.037 0.077 0.000 0.680 48 A CB 0.950 19.988 19.000 0.063 0.000 1.279 48 A HN 0.532 nan 8.150 nan 0.000 0.411 49 P HA -0.062 nan 4.420 nan 0.000 0.220 49 P C 0.105 177.576 177.300 0.286 0.000 1.148 49 P CA 1.299 64.459 63.100 0.099 0.000 0.803 49 P CB 0.320 32.055 31.700 0.059 0.000 0.782 50 E N -1.242 119.159 120.200 0.335 0.000 2.256 50 E HA 0.236 4.586 4.350 0.000 0.000 0.267 50 E C 0.985 177.659 176.600 0.123 0.000 0.892 50 E CA -0.859 55.745 56.400 0.340 0.000 0.775 50 E CB 2.465 32.246 29.700 0.135 0.000 1.207 50 E HN -0.328 nan 8.360 nan 0.000 0.420 51 V N 2.007 121.742 119.914 -0.299 0.000 2.261 51 V HA -0.160 3.960 4.120 0.000 0.000 0.246 51 V C -1.155 174.835 176.094 -0.173 0.000 1.047 51 V CA 1.629 63.692 62.300 -0.394 0.000 1.015 51 V CB -1.459 29.986 31.823 -0.630 0.000 0.642 51 V HN 0.604 nan 8.190 nan 0.000 0.446 52 P HA -0.168 nan 4.420 nan 0.000 0.216 52 P C 2.059 179.324 177.300 -0.059 0.000 1.153 52 P CA 1.467 64.516 63.100 -0.084 0.000 0.858 52 P CB -0.073 31.588 31.700 -0.066 0.000 0.789 53 L N -1.454 119.746 121.223 -0.039 0.000 2.083 53 L HA -0.206 4.134 4.340 0.000 0.000 0.209 53 L C 2.281 179.139 176.870 -0.020 0.000 1.083 53 L CA 1.491 56.319 54.840 -0.021 0.000 0.752 53 L CB -0.824 41.241 42.059 0.010 0.000 0.899 53 L HN -0.017 nan 8.230 nan 0.000 0.433 54 A N -0.382 122.430 122.820 -0.014 0.000 1.835 54 A HA -0.171 4.149 4.320 0.000 0.000 0.215 54 A C 2.175 179.743 177.584 -0.027 0.000 1.199 54 A CA 1.863 53.894 52.037 -0.010 0.000 0.615 54 A CB -0.935 18.062 19.000 -0.004 0.000 0.838 54 A HN 0.205 nan 8.150 nan 0.000 0.444 55 V N -0.153 119.738 119.914 -0.038 0.000 2.324 55 V HA -0.347 3.773 4.120 0.000 0.000 0.250 55 V C 2.650 178.727 176.094 -0.029 0.000 1.060 55 V CA 2.394 64.677 62.300 -0.028 0.000 1.042 55 V CB -1.118 30.683 31.823 -0.037 0.000 0.650 55 V HN 0.674 nan 8.190 nan 0.000 0.450 56 Q N -0.282 119.493 119.800 -0.042 0.000 2.297 56 Q HA -0.221 4.119 4.340 0.000 0.000 0.208 56 Q C 2.259 178.217 176.000 -0.070 0.000 0.981 56 Q CA 1.827 57.598 55.803 -0.053 0.000 0.876 56 Q CB -0.130 28.572 28.738 -0.060 0.000 0.921 56 Q HN 0.678 nan 8.270 nan 0.000 0.446 57 K N -1.386 118.973 120.400 -0.068 0.000 2.141 57 K HA 0.072 4.392 4.320 0.000 0.000 0.202 57 K C 1.944 178.478 176.600 -0.110 0.000 1.045 57 K CA 0.725 56.943 56.287 -0.114 0.000 0.971 57 K CB -0.119 32.326 32.500 -0.093 0.000 0.795 57 K HN 0.168 nan 8.250 nan 0.000 0.459 58 A N 1.166 123.979 122.820 -0.012 0.000 1.927 58 A HA -0.159 4.161 4.320 0.000 0.000 0.220 58 A C 2.291 179.907 177.584 0.054 0.000 1.185 58 A CA 2.188 54.273 52.037 0.080 0.000 0.639 58 A CB -1.476 17.574 19.000 0.084 0.000 0.820 58 A HN 0.563 nan 8.150 nan 0.000 0.451 59 G N -1.760 107.049 108.800 0.015 0.000 2.442 59 G HA2 -0.311 3.649 3.960 0.000 0.000 0.219 59 G HA3 -0.311 3.649 3.960 0.000 0.000 0.219 59 G C 1.524 176.440 174.900 0.028 0.000 1.141 59 G CA 1.387 46.494 45.100 0.010 0.000 0.763 59 G HN 0.571 nan 8.290 nan 0.000 0.554 60 Y N 0.738 120.934 120.300 -0.175 0.000 2.089 60 Y HA -0.137 4.413 4.550 0.000 0.000 0.282 60 Y C 2.653 178.465 175.900 -0.147 0.000 1.139 60 Y CA 0.990 58.959 58.100 -0.218 0.000 1.123 60 Y CB -0.825 37.415 38.460 -0.368 0.000 0.980 60 Y HN 0.259 nan 8.280 nan 0.000 0.493 61 Y N 0.009 120.297 120.300 -0.019 0.000 2.114 61 Y HA -0.262 4.288 4.550 0.000 0.000 0.282 61 Y C 2.806 178.638 175.900 -0.113 0.000 1.165 61 Y CA 1.176 59.197 58.100 -0.132 0.000 1.148 61 Y CB -1.571 36.882 38.460 -0.013 0.000 0.972 61 Y HN 0.223 nan 8.280 nan 0.000 0.504 62 A N 0.152 123.024 122.820 0.087 0.000 1.859 62 A HA -0.284 4.036 4.320 0.000 0.000 0.217 62 A C 2.372 179.905 177.584 -0.085 0.000 1.198 62 A CA 2.133 54.174 52.037 0.008 0.000 0.629 62 A CB -0.963 18.034 19.000 -0.004 0.000 0.830 62 A HN 0.418 nan 8.150 nan 0.000 0.446 63 R N -0.585 119.823 120.500 -0.153 0.000 2.261 63 R HA -0.141 4.199 4.340 0.000 0.000 0.236 63 R C 2.257 178.452 176.300 -0.175 0.000 1.141 63 R CA 1.420 57.358 56.100 -0.270 0.000 1.001 63 R CB -0.174 29.951 30.300 -0.291 0.000 0.866 63 R HN 0.574 nan 8.270 nan 0.000 0.468 64 R N -0.097 120.326 120.500 -0.128 0.000 2.093 64 R HA -0.036 4.304 4.340 0.000 0.000 0.224 64 R C -0.084 176.179 176.300 -0.063 0.000 1.101 64 R CA 1.294 57.331 56.100 -0.105 0.000 0.979 64 R CB 0.022 30.228 30.300 -0.157 0.000 0.877 64 R HN 0.320 nan 8.270 nan 0.000 0.441 65 N N 0.234 118.905 118.700 -0.049 0.000 2.623 65 N HA 0.190 4.930 4.740 0.000 0.000 0.256 65 N C -0.444 175.052 175.510 -0.023 0.000 1.045 65 N CA -0.333 52.700 53.050 -0.030 0.000 0.863 65 N CB 0.999 39.471 38.487 -0.025 0.000 1.182 65 N HN -0.208 nan 8.380 nan 0.000 0.523 66 M N 0.528 120.117 119.600 -0.017 0.000 2.310 66 M HA 0.562 5.042 4.480 0.000 0.000 0.241 66 M C -0.414 175.892 176.300 0.010 0.000 1.162 66 M CA -1.102 54.197 55.300 -0.002 0.000 0.958 66 M CB 0.568 33.181 32.600 0.021 0.000 1.348 66 M HN 0.189 nan 8.290 nan 0.000 0.541 67 V N 0.288 120.215 119.914 0.021 0.000 2.577 67 V HA 0.174 4.295 4.120 0.000 0.000 0.294 67 V C -0.549 175.561 176.094 0.027 0.000 1.052 67 V CA -0.734 61.577 62.300 0.018 0.000 0.891 67 V CB 1.683 33.512 31.823 0.009 0.000 1.017 67 V HN 0.795 nan 8.190 nan 0.000 0.436 68 E N 3.138 123.355 120.200 0.029 0.000 2.383 68 E HA 0.244 4.594 4.350 0.000 0.000 0.257 68 E C -0.646 175.969 176.600 0.026 0.000 1.079 68 E CA 0.013 56.432 56.400 0.031 0.000 0.934 68 E CB 0.953 30.670 29.700 0.029 0.000 0.978 68 E HN 0.488 nan 8.360 nan 0.000 0.462 69 V N 7.242 127.171 119.914 0.025 0.000 2.427 69 V HA 0.260 4.380 4.120 0.000 0.000 0.286 69 V C -2.025 174.082 176.094 0.022 0.000 1.034 69 V CA -1.861 60.451 62.300 0.019 0.000 0.893 69 V CB 1.343 33.174 31.823 0.014 0.000 0.982 69 V HN 0.688 nan 8.190 nan 0.000 0.452 70 P HA 0.402 nan 4.420 nan 0.000 0.275 70 P C -0.994 176.320 177.300 0.024 0.000 1.228 70 P CA -0.217 62.901 63.100 0.030 0.000 0.786 70 P CB 0.543 32.270 31.700 0.046 0.000 0.927 71 L N 2.627 123.862 121.223 0.021 0.000 2.518 71 L HA 0.251 4.591 4.340 0.000 0.000 0.262 71 L C 0.003 176.883 176.870 0.017 0.000 0.982 71 L CA -0.259 54.591 54.840 0.017 0.000 0.873 71 L CB 1.529 43.596 42.059 0.012 0.000 1.198 71 L HN 0.249 nan 8.230 nan 0.000 0.427 72 Q N 4.167 123.978 119.800 0.020 0.000 2.681 72 Q HA 0.145 4.485 4.340 0.000 0.000 0.222 72 Q C 0.201 176.209 176.000 0.013 0.000 1.258 72 Q CA -0.123 55.691 55.803 0.018 0.000 1.014 72 Q CB 0.208 28.961 28.738 0.024 0.000 1.384 72 Q HN 0.584 nan 8.270 nan 0.000 0.570 73 N N 0.953 119.659 118.700 0.010 0.000 2.780 73 N HA -0.241 4.499 4.740 0.000 0.000 0.248 73 N C 0.499 176.013 175.510 0.006 0.000 1.102 73 N CA 0.523 53.578 53.050 0.007 0.000 0.697 73 N CB -0.728 37.763 38.487 0.007 0.000 1.028 73 N HN 0.934 nan 8.380 nan 0.000 0.554 74 G N -1.776 107.028 108.800 0.006 0.000 2.308 74 G HA2 -0.292 3.668 3.960 0.000 0.000 0.221 74 G HA3 -0.292 3.668 3.960 0.000 0.000 0.221 74 G C 0.237 175.139 174.900 0.004 0.000 1.032 74 G CA 0.961 46.064 45.100 0.004 0.000 0.623 74 G HN 0.687 nan 8.290 nan 0.000 0.506 75 T N 0.192 114.749 114.554 0.005 0.000 2.888 75 T HA 0.715 5.065 4.350 0.000 0.000 0.283 75 T C 0.291 174.994 174.700 0.005 0.000 1.013 75 T CA -0.373 61.729 62.100 0.003 0.000 0.938 75 T CB 0.770 69.641 68.868 0.005 0.000 1.298 75 T HN 0.352 nan 8.240 nan 0.000 0.580 76 I N 2.690 123.259 120.570 -0.001 0.000 2.392 76 I HA 0.319 4.489 4.170 0.000 0.000 0.295 76 I C -1.106 175.024 176.117 0.020 0.000 0.985 76 I CA -2.462 58.833 61.300 -0.008 0.000 1.221 76 I CB 2.476 40.449 38.000 -0.046 0.000 1.366 76 I HN 0.589 nan 8.210 nan 0.000 0.467 77 P HA -0.128 nan 4.420 nan 0.000 0.225 77 P C -0.636 176.806 177.300 0.236 0.000 1.148 77 P CA 1.368 64.552 63.100 0.140 0.000 0.779 77 P CB -0.179 31.631 31.700 0.183 0.000 0.780 78 H N -4.018 115.054 119.070 0.004 0.000 3.093 78 H HA 0.426 4.982 4.556 0.000 0.000 0.312 78 H C -0.969 174.362 175.328 0.005 0.000 1.213 78 H CA -1.185 54.866 56.048 0.004 0.000 1.366 78 H CB -0.085 29.679 29.762 0.005 0.000 1.998 78 H HN -0.301 nan 8.280 nan 0.000 0.522 79 E N 1.991 122.204 120.200 0.022 0.000 2.458 79 E HA 0.340 4.690 4.350 0.000 0.000 0.264 79 E C -0.207 176.347 176.600 -0.076 0.000 1.097 79 E CA 0.547 56.925 56.400 -0.036 0.000 0.973 79 E CB 0.372 30.082 29.700 0.017 0.000 0.963 79 E HN 0.627 nan 8.360 nan 0.000 0.451 80 I N -3.032 117.494 120.570 -0.073 0.000 2.690 80 I HA 0.305 4.475 4.170 0.000 0.000 0.286 80 I C -0.915 175.190 176.117 -0.020 0.000 1.313 80 I CA -0.777 60.495 61.300 -0.046 0.000 1.070 80 I CB 1.743 39.683 38.000 -0.100 0.000 1.323 80 I HN 0.255 nan 8.210 nan 0.000 0.432 81 E N 4.259 124.463 120.200 0.006 0.000 2.313 81 E HA 0.741 5.091 4.350 0.000 0.000 0.272 81 E C -1.000 175.612 176.600 0.020 0.000 1.038 81 E CA -1.021 55.386 56.400 0.012 0.000 0.863 81 E CB 2.546 32.257 29.700 0.017 0.000 1.060 81 E HN 0.506 nan 8.360 nan 0.000 0.402 82 V N 3.082 123.013 119.914 0.029 0.000 2.501 82 V HA 0.084 4.204 4.120 0.000 0.000 0.277 82 V C -0.705 175.437 176.094 0.081 0.000 1.004 82 V CA -0.699 61.630 62.300 0.049 0.000 0.862 82 V CB 1.155 33.005 31.823 0.044 0.000 1.035 82 V HN 0.647 nan 8.190 nan 0.000 0.448 83 E N 3.547 123.791 120.200 0.073 0.000 2.351 83 E HA 0.152 4.502 4.350 0.000 0.000 0.266 83 E C -0.752 175.934 176.600 0.143 0.000 1.031 83 E CA -0.035 56.413 56.400 0.081 0.000 0.911 83 E CB 0.874 30.594 29.700 0.033 0.000 0.986 83 E HN 0.524 nan 8.360 nan 0.000 0.446 84 F N 3.461 123.412 119.950 0.002 0.000 2.434 84 F HA 0.303 4.830 4.527 0.000 0.000 0.316 84 F C 1.098 176.899 175.800 0.002 0.000 1.222 84 F CA -0.023 57.979 58.000 0.003 0.000 1.207 84 F CB -0.048 38.965 39.000 0.021 0.000 1.466 84 F HN 0.686 nan 8.300 nan 0.000 0.545 85 G N 2.143 110.768 108.800 -0.291 0.000 4.328 85 G HA2 -0.448 3.512 3.960 0.000 0.000 0.222 85 G HA3 -0.448 3.512 3.960 0.000 0.000 0.222 85 G C 1.160 175.991 174.900 -0.115 0.000 1.366 85 G CA 0.604 45.548 45.100 -0.258 0.000 1.115 85 G HN 1.099 nan 8.290 nan 0.000 0.667 86 A N -0.720 122.059 122.820 -0.069 0.000 2.074 86 A HA 0.710 5.030 4.320 0.000 0.000 0.200 86 A C 1.382 178.992 177.584 0.043 0.000 1.335 86 A CA 1.607 53.641 52.037 -0.004 0.000 0.922 86 A CB 0.229 19.230 19.000 0.001 0.000 0.972 86 A HN 1.261 nan 8.150 nan 0.000 0.475 87 S N -0.005 115.755 115.700 0.100 0.000 2.654 87 S HA 0.608 5.078 4.470 0.000 0.000 0.283 87 S C -0.348 174.314 174.600 0.104 0.000 1.180 87 S CA -0.578 57.685 58.200 0.105 0.000 1.021 87 S CB 1.606 64.892 63.200 0.143 0.000 1.018 87 S HN 0.413 nan 8.310 nan 0.000 0.532 88 K N 0.964 121.405 120.400 0.069 0.000 2.464 88 K HA 0.588 4.908 4.320 0.000 0.000 0.253 88 K C -1.786 174.838 176.600 0.040 0.000 0.933 88 K CA -0.641 55.681 56.287 0.058 0.000 0.801 88 K CB 1.347 33.870 32.500 0.037 0.000 1.271 88 K HN 0.548 nan 8.250 nan 0.000 0.430 89 I N 4.266 124.856 120.570 0.033 0.000 2.647 89 I HA 0.449 4.619 4.170 0.000 0.000 0.295 89 I C -1.563 174.557 176.117 0.005 0.000 1.078 89 I CA -0.861 60.446 61.300 0.013 0.000 1.048 89 I CB 2.120 40.121 38.000 0.002 0.000 1.239 89 I HN 0.403 nan 8.210 nan 0.000 0.421 90 V N 7.650 127.563 119.914 -0.003 0.000 2.444 90 V HA 0.478 4.598 4.120 0.000 0.000 0.294 90 V C -0.164 175.919 176.094 -0.017 0.000 1.022 90 V CA -0.612 61.683 62.300 -0.007 0.000 0.850 90 V CB 1.763 33.585 31.823 -0.002 0.000 0.992 90 V HN 0.494 nan 8.190 nan 0.000 0.426 91 L N 4.783 125.988 121.223 -0.030 0.000 2.322 91 L HA 0.699 5.039 4.340 0.000 0.000 0.281 91 L C -0.279 176.566 176.870 -0.041 0.000 1.014 91 L CA -0.492 54.323 54.840 -0.041 0.000 0.815 91 L CB 1.838 43.858 42.059 -0.065 0.000 1.247 91 L HN 0.607 nan 8.230 nan 0.000 0.421 92 K N 5.538 125.920 120.400 -0.030 0.000 2.615 92 K HA 0.414 4.734 4.320 0.000 0.000 0.249 92 K C -2.729 173.863 176.600 -0.014 0.000 0.977 92 K CA -1.454 54.822 56.287 -0.019 0.000 0.833 92 K CB 2.483 34.979 32.500 -0.007 0.000 1.208 92 K HN 0.169 nan 8.250 nan 0.000 0.443 93 P HA 0.086 nan 4.420 nan 0.000 0.268 93 P C -1.075 176.226 177.300 0.002 0.000 1.205 93 P CA -0.081 63.017 63.100 -0.003 0.000 0.771 93 P CB 1.488 33.192 31.700 0.007 0.000 0.858 94 A N 2.412 125.233 122.820 0.002 0.000 2.437 94 A HA 0.777 5.097 4.320 0.000 0.000 0.292 94 A C -0.641 176.945 177.584 0.004 0.000 1.173 94 A CA -0.706 51.333 52.037 0.003 0.000 0.785 94 A CB 1.292 20.293 19.000 0.000 0.000 1.351 94 A HN 0.575 nan 8.150 nan 0.000 0.431 95 A N 0.331 123.153 122.820 0.004 0.000 2.293 95 A HA 0.717 5.037 4.320 0.000 0.000 0.302 95 A C -2.599 174.986 177.584 0.003 0.000 1.119 95 A CA -1.674 50.366 52.037 0.004 0.000 0.823 95 A CB -0.390 18.613 19.000 0.004 0.000 1.097 95 A HN 0.485 nan 8.150 nan 0.000 0.491 96 P HA 0.184 nan 4.420 nan 0.000 0.256 96 P C 1.007 178.308 177.300 0.001 0.000 1.173 96 P CA 2.301 65.402 63.100 0.002 0.000 0.768 96 P CB 0.403 32.104 31.700 0.002 0.000 0.758 97 G N 2.523 111.323 108.800 0.001 0.000 2.481 97 G HA2 -0.233 3.727 3.960 0.000 0.000 0.200 97 G HA3 -0.233 3.727 3.960 0.000 0.000 0.200 97 G C 1.211 176.111 174.900 0.000 0.000 1.012 97 G CA 0.275 45.376 45.100 0.001 0.000 0.676 97 G HN 0.413 nan 8.290 nan 0.000 0.488 98 T N 1.599 116.153 114.554 0.000 0.000 2.995 98 T HA 0.393 4.743 4.350 0.000 0.000 0.269 98 T C 1.697 176.396 174.700 -0.001 0.000 1.091 98 T CA 1.726 63.826 62.100 -0.000 0.000 1.128 98 T CB -0.541 68.327 68.868 0.000 0.000 0.891 98 T HN 2.128 nan 8.240 nan 0.000 0.492 99 G N 1.399 110.199 108.800 -0.001 0.000 2.967 99 G HA2 -0.183 3.777 3.960 0.000 0.000 0.684 99 G HA3 -0.183 3.777 3.960 0.000 0.000 0.684 99 G C -0.166 174.733 174.900 -0.003 0.000 1.596 99 G CA -0.661 44.438 45.100 -0.002 0.000 1.102 99 G HN 0.427 nan 8.290 nan 0.000 0.596 100 V N 2.256 122.168 119.914 -0.004 0.000 2.678 100 V HA 0.046 4.166 4.120 0.000 0.000 0.304 100 V C 1.333 177.423 176.094 -0.005 0.000 1.086 100 V CA 1.242 63.539 62.300 -0.005 0.000 1.246 100 V CB 0.129 31.949 31.823 -0.005 0.000 0.861 100 V HN 0.579 nan 8.190 nan 0.000 0.491 101 I N 5.172 125.739 120.570 -0.006 0.000 2.595 101 I HA 0.643 4.813 4.170 0.000 0.000 0.275 101 I C 0.249 176.362 176.117 -0.008 0.000 1.092 101 I CA 0.053 61.350 61.300 -0.006 0.000 1.145 101 I CB 0.884 38.882 38.000 -0.005 0.000 1.276 101 I HN 0.787 nan 8.210 nan 0.000 0.497 102 A N 3.996 126.811 122.820 -0.008 0.000 3.065 102 A HA 0.979 5.299 4.320 0.000 0.000 0.293 102 A C -0.369 177.209 177.584 -0.010 0.000 1.213 102 A CA -0.363 51.668 52.037 -0.010 0.000 0.667 102 A CB 0.869 19.861 19.000 -0.014 0.000 1.412 102 A HN 0.502 nan 8.150 nan 0.000 0.601 103 G N -2.684 106.109 108.800 -0.012 0.000 2.735 103 G HA2 0.610 4.570 3.960 0.000 0.000 0.301 103 G HA3 0.610 4.570 3.960 0.000 0.000 0.301 103 G C 0.989 175.880 174.900 -0.015 0.000 1.279 103 G CA 0.433 45.526 45.100 -0.012 0.000 1.019 103 G HN 1.705 nan 8.290 nan 0.000 0.497 104 A N -1.087 121.724 122.820 -0.014 0.000 2.001 104 A HA -0.132 4.188 4.320 0.000 0.000 0.224 104 A C 2.281 179.852 177.584 -0.021 0.000 1.203 104 A CA 2.820 54.848 52.037 -0.015 0.000 0.667 104 A CB -0.672 18.319 19.000 -0.014 0.000 0.823 104 A HN 0.646 nan 8.150 nan 0.000 0.473 105 V N -0.567 119.329 119.914 -0.029 0.000 2.391 105 V HA -0.037 4.083 4.120 0.000 0.000 0.237 105 V C -0.312 175.758 176.094 -0.041 0.000 1.046 105 V CA 1.482 63.757 62.300 -0.041 0.000 1.053 105 V CB -1.342 30.447 31.823 -0.057 0.000 0.704 105 V HN 0.344 nan 8.190 nan 0.000 0.475 106 P HA -0.176 nan 4.420 nan 0.000 0.216 106 P C 1.638 178.922 177.300 -0.026 0.000 1.150 106 P CA 1.462 64.541 63.100 -0.035 0.000 0.837 106 P CB -0.100 31.582 31.700 -0.029 0.000 0.786 107 R N 0.373 120.861 120.500 -0.021 0.000 2.103 107 R HA -0.219 4.121 4.340 0.000 0.000 0.234 107 R C 2.132 178.424 176.300 -0.013 0.000 1.132 107 R CA 2.288 58.379 56.100 -0.015 0.000 0.925 107 R CB -1.255 29.038 30.300 -0.012 0.000 0.842 107 R HN 0.058 nan 8.270 nan 0.000 0.430 108 A N 1.275 124.086 122.820 -0.014 0.000 1.896 108 A HA -0.240 4.080 4.320 0.000 0.000 0.220 108 A C 2.282 179.861 177.584 -0.009 0.000 1.206 108 A CA 2.278 54.309 52.037 -0.011 0.000 0.647 108 A CB -0.835 18.156 19.000 -0.015 0.000 0.828 108 A HN 0.515 nan 8.150 nan 0.000 0.455 109 I N -0.731 119.828 120.570 -0.018 0.000 2.315 109 I HA -0.229 3.941 4.170 0.000 0.000 0.248 109 I C 2.327 178.439 176.117 -0.009 0.000 1.117 109 I CA 1.059 62.349 61.300 -0.016 0.000 1.404 109 I CB -0.413 37.569 38.000 -0.030 0.000 1.071 109 I HN 0.282 nan 8.210 nan 0.000 0.419 110 L N 0.243 121.459 121.223 -0.011 0.000 2.072 110 L HA -0.124 4.216 4.340 0.000 0.000 0.205 110 L C 2.551 179.421 176.870 -0.000 0.000 1.079 110 L CA 1.149 55.984 54.840 -0.008 0.000 0.752 110 L CB -0.642 41.410 42.059 -0.012 0.000 0.906 110 L HN 0.206 nan 8.230 nan 0.000 0.436 111 E N 0.580 120.780 120.200 -0.000 0.000 2.086 111 E HA -0.252 4.098 4.350 0.000 0.000 0.200 111 E C 2.150 178.757 176.600 0.012 0.000 1.012 111 E CA 1.462 57.865 56.400 0.004 0.000 0.812 111 E CB -0.203 29.499 29.700 0.003 0.000 0.743 111 E HN 0.502 nan 8.360 nan 0.000 0.453 112 L N -0.260 120.974 121.223 0.018 0.000 2.478 112 L HA 0.032 4.372 4.340 0.000 0.000 0.223 112 L C 2.234 179.126 176.870 0.037 0.000 1.140 112 L CA 0.258 55.118 54.840 0.033 0.000 0.842 112 L CB -0.260 41.828 42.059 0.047 0.000 0.953 112 L HN 0.059 nan 8.230 nan 0.000 0.452 113 A N 0.245 123.079 122.820 0.024 0.000 2.206 113 A HA 0.244 4.564 4.320 0.000 0.000 0.211 113 A C 1.867 179.462 177.584 0.018 0.000 1.158 113 A CA 0.795 52.845 52.037 0.022 0.000 0.761 113 A CB -0.464 18.542 19.000 0.011 0.000 0.801 113 A HN 0.517 nan 8.150 nan 0.000 0.473 114 G N -1.277 107.532 108.800 0.015 0.000 2.143 114 G HA2 -0.208 3.752 3.960 0.000 0.000 0.248 114 G HA3 -0.208 3.752 3.960 0.000 0.000 0.248 114 G C 0.279 175.183 174.900 0.006 0.000 0.991 114 G CA 0.220 45.326 45.100 0.010 0.000 0.689 114 G HN 0.712 nan 8.290 nan 0.000 0.522 115 V N -0.428 119.489 119.914 0.004 0.000 3.096 115 V HA 0.563 4.683 4.120 0.000 0.000 0.306 115 V C 1.481 177.575 176.094 0.000 0.000 1.088 115 V CA 1.362 63.663 62.300 0.000 0.000 1.129 115 V CB 1.558 33.379 31.823 -0.004 0.000 1.014 115 V HN 0.455 nan 8.190 nan 0.000 0.486 116 T N -0.044 114.509 114.554 -0.000 0.000 3.010 116 T HA 0.167 4.517 4.350 0.000 0.000 0.253 116 T C 0.027 174.726 174.700 -0.001 0.000 0.939 116 T CA 0.058 62.158 62.100 -0.000 0.000 0.910 116 T CB 0.132 69.000 68.868 0.000 0.000 1.226 116 T HN 0.800 nan 8.240 nan 0.000 0.508 117 D N 1.109 121.508 120.400 -0.002 0.000 2.896 117 D HA 0.558 5.198 4.640 0.000 0.000 0.241 117 D C -1.116 175.182 176.300 -0.004 0.000 1.188 117 D CA -0.328 53.671 54.000 -0.002 0.000 0.879 117 D CB 2.748 43.548 40.800 -0.000 0.000 1.553 117 D HN 0.362 nan 8.370 nan 0.000 0.515 118 I N 0.596 121.163 120.570 -0.005 0.000 2.739 118 I HA 0.206 4.376 4.170 0.000 0.000 0.295 118 I C -2.159 173.954 176.117 -0.008 0.000 1.677 118 I CA -0.569 60.727 61.300 -0.008 0.000 0.976 118 I CB 1.728 39.721 38.000 -0.012 0.000 1.430 118 I HN 0.294 nan 8.210 nan 0.000 0.525 119 L N 6.004 127.222 121.223 -0.009 0.000 2.319 119 L HA 0.578 4.918 4.340 0.000 0.000 0.281 119 L C -0.204 176.660 176.870 -0.010 0.000 1.005 119 L CA -0.356 54.480 54.840 -0.007 0.000 0.828 119 L CB 1.805 43.861 42.059 -0.004 0.000 1.227 119 L HN 0.596 nan 8.230 nan 0.000 0.415 120 T N 1.320 115.868 114.554 -0.009 0.000 2.876 120 T HA 0.689 5.039 4.350 0.000 0.000 0.277 120 T C -0.655 174.041 174.700 -0.007 0.000 0.997 120 T CA -0.828 61.266 62.100 -0.011 0.000 0.966 120 T CB 1.786 70.647 68.868 -0.012 0.000 1.312 120 T HN 0.284 nan 8.240 nan 0.000 0.598 121 K N 1.186 121.582 120.400 -0.006 0.000 2.594 121 K HA 0.159 4.479 4.320 0.000 0.000 0.274 121 K C -1.742 174.858 176.600 -0.001 0.000 1.025 121 K CA -0.100 56.185 56.287 -0.002 0.000 1.010 121 K CB 0.743 33.243 32.500 -0.000 0.000 1.377 121 K HN 0.655 nan 8.250 nan 0.000 0.429 122 E N 3.960 124.161 120.200 0.000 0.000 2.277 122 E HA 0.613 4.963 4.350 0.000 0.000 0.274 122 E C -0.323 176.282 176.600 0.008 0.000 1.022 122 E CA -0.907 55.495 56.400 0.004 0.000 0.853 122 E CB 1.413 31.114 29.700 0.001 0.000 1.086 122 E HN 0.396 nan 8.360 nan 0.000 0.397 123 L N 0.538 121.770 121.223 0.014 0.000 2.469 123 L HA 0.496 4.836 4.340 0.000 0.000 0.256 123 L C 0.522 177.404 176.870 0.020 0.000 1.006 123 L CA -0.598 54.251 54.840 0.015 0.000 0.832 123 L CB 1.989 44.056 42.059 0.014 0.000 1.421 123 L HN 0.885 nan 8.230 nan 0.000 0.410 124 G N 1.070 109.880 108.800 0.017 0.000 2.527 124 G HA2 -0.262 3.698 3.960 0.000 0.000 0.268 124 G HA3 -0.262 3.698 3.960 0.000 0.000 0.268 124 G C -0.087 174.825 174.900 0.020 0.000 1.175 124 G CA 0.037 45.148 45.100 0.018 0.000 0.962 124 G HN 0.587 nan 8.290 nan 0.000 0.560 125 S N 1.088 116.803 115.700 0.026 0.000 2.528 125 S HA 0.522 4.992 4.470 0.000 0.000 0.277 125 S C 0.681 175.298 174.600 0.030 0.000 1.297 125 S CA -0.186 58.031 58.200 0.027 0.000 1.052 125 S CB 0.407 63.626 63.200 0.032 0.000 0.917 125 S HN 0.529 nan 8.310 nan 0.000 0.492 126 R N 3.721 124.234 120.500 0.021 0.000 2.666 126 R HA 0.254 4.594 4.340 0.000 0.000 0.275 126 R C -0.449 175.858 176.300 0.010 0.000 1.266 126 R CA -0.372 55.737 56.100 0.014 0.000 1.401 126 R CB 0.173 30.477 30.300 0.008 0.000 1.145 126 R HN 0.385 nan 8.270 nan 0.000 0.581 127 N N 3.663 122.371 118.700 0.014 0.000 2.511 127 N HA 0.150 4.890 4.740 0.000 0.000 0.249 127 N C -1.700 173.790 175.510 -0.034 0.000 0.971 127 N CA -2.173 50.879 53.050 0.004 0.000 0.938 127 N CB 1.581 40.085 38.487 0.027 0.000 1.131 127 N HN 0.126 nan 8.380 nan 0.000 0.505 128 P HA -0.272 nan 4.420 nan 0.000 0.222 128 P C 1.536 178.724 177.300 -0.187 0.000 1.147 128 P CA 1.513 64.559 63.100 -0.090 0.000 0.958 128 P CB 0.452 32.115 31.700 -0.061 0.000 0.788 129 I N 0.141 120.563 120.570 -0.247 0.000 2.052 129 I HA -0.291 3.879 4.170 0.000 0.000 0.235 129 I C 2.526 178.377 176.117 -0.444 0.000 1.046 129 I CA 2.032 63.028 61.300 -0.507 0.000 1.308 129 I CB -1.066 36.636 38.000 -0.497 0.000 1.031 129 I HN -0.075 nan 8.210 nan 0.000 0.395 130 N N 0.604 119.246 118.700 -0.097 0.000 2.104 130 N HA -0.167 4.573 4.740 0.000 0.000 0.190 130 N C 1.930 177.433 175.510 -0.012 0.000 1.024 130 N CA 1.373 54.502 53.050 0.132 0.000 0.853 130 N CB -0.367 38.336 38.487 0.360 0.000 1.008 130 N HN 0.260 nan 8.380 nan 0.000 0.424 131 I N 1.513 122.063 120.570 -0.033 0.000 2.208 131 I HA -0.227 3.943 4.170 0.000 0.000 0.245 131 I C 2.283 178.328 176.117 -0.120 0.000 1.097 131 I CA 0.787 62.060 61.300 -0.046 0.000 1.363 131 I CB -1.155 36.821 38.000 -0.040 0.000 1.051 131 I HN 0.034 nan 8.210 nan 0.000 0.413 132 A N 0.322 123.023 122.820 -0.199 0.000 1.851 132 A HA -0.268 4.052 4.320 0.000 0.000 0.216 132 A C 2.306 179.754 177.584 -0.226 0.000 1.195 132 A CA 1.630 53.525 52.037 -0.236 0.000 0.622 132 A CB -1.378 17.410 19.000 -0.352 0.000 0.831 132 A HN 0.426 nan 8.150 nan 0.000 0.444 133 Y N -0.208 119.857 120.300 -0.392 0.000 2.102 133 Y HA -0.294 4.256 4.550 0.000 0.000 0.280 133 Y C 3.026 178.558 175.900 -0.613 0.000 1.178 133 Y CA 0.804 58.549 58.100 -0.591 0.000 1.146 133 Y CB -0.354 37.497 38.460 -1.015 0.000 0.968 133 Y HN 0.411 nan 8.280 nan 0.000 0.504 134 A N -0.005 122.568 122.820 -0.412 0.000 1.873 134 A HA -0.259 4.061 4.320 0.000 0.000 0.218 134 A C 2.190 179.711 177.584 -0.104 0.000 1.193 134 A CA 2.479 54.395 52.037 -0.202 0.000 0.629 134 A CB -1.406 17.580 19.000 -0.023 0.000 0.826 134 A HN 0.432 nan 8.150 nan 0.000 0.447 135 T N 0.060 114.559 114.554 -0.092 0.000 2.802 135 T HA -0.192 4.158 4.350 0.000 0.000 0.269 135 T C 1.878 176.541 174.700 -0.061 0.000 1.062 135 T CA 1.663 63.724 62.100 -0.065 0.000 1.133 135 T CB -0.292 68.537 68.868 -0.064 0.000 0.852 135 T HN 0.307 nan 8.240 nan 0.000 0.485 136 M N 0.870 120.425 119.600 -0.074 0.000 2.074 136 M HA 0.047 4.527 4.480 0.000 0.000 0.258 136 M C 2.387 178.661 176.300 -0.045 0.000 1.083 136 M CA 1.272 56.541 55.300 -0.052 0.000 1.128 136 M CB -1.274 31.299 32.600 -0.045 0.000 1.301 136 M HN 0.081 nan 8.290 nan 0.000 0.417 137 E N 0.581 120.747 120.200 -0.057 0.000 2.169 137 E HA -0.208 4.142 4.350 0.000 0.000 0.202 137 E C 1.982 178.576 176.600 -0.010 0.000 1.016 137 E CA 1.686 58.072 56.400 -0.022 0.000 0.817 137 E CB -0.346 29.356 29.700 0.003 0.000 0.736 137 E HN 0.499 nan 8.360 nan 0.000 0.462 138 A N 0.983 123.790 122.820 -0.021 0.000 1.865 138 A HA -0.180 4.140 4.320 0.000 0.000 0.217 138 A C 2.420 179.981 177.584 -0.037 0.000 1.191 138 A CA 1.481 53.502 52.037 -0.025 0.000 0.623 138 A CB -0.817 18.164 19.000 -0.033 0.000 0.826 138 A HN 0.232 nan 8.150 nan 0.000 0.444 139 L N -1.251 119.951 121.223 -0.036 0.000 2.141 139 L HA -0.136 4.204 4.340 0.000 0.000 0.209 139 L C 2.764 179.626 176.870 -0.015 0.000 1.094 139 L CA 1.056 55.877 54.840 -0.032 0.000 0.763 139 L CB -0.407 41.637 42.059 -0.024 0.000 0.908 139 L HN 0.363 nan 8.230 nan 0.000 0.437 140 R N -0.372 120.123 120.500 -0.007 0.000 2.189 140 R HA -0.132 4.208 4.340 0.000 0.000 0.223 140 R C 2.013 178.325 176.300 0.020 0.000 1.092 140 R CA 0.816 56.919 56.100 0.006 0.000 0.989 140 R CB -0.094 30.207 30.300 0.003 0.000 0.876 140 R HN 0.523 nan 8.270 nan 0.000 0.457 141 Q N 0.336 120.148 119.800 0.019 0.000 2.398 141 Q HA 0.091 4.431 4.340 0.000 0.000 0.204 141 Q C 0.189 176.246 176.000 0.095 0.000 0.932 141 Q CA 0.077 55.909 55.803 0.049 0.000 0.916 141 Q CB 0.231 28.997 28.738 0.046 0.000 1.024 141 Q HN 0.289 nan 8.270 nan 0.000 0.504 142 L N 2.346 123.597 121.223 0.047 0.000 2.525 142 L HA -0.015 4.325 4.340 0.000 0.000 0.278 142 L C 0.244 177.264 176.870 0.250 0.000 1.218 142 L CA 0.545 55.457 54.840 0.120 0.000 0.878 142 L CB 0.036 42.086 42.059 -0.016 0.000 1.127 142 L HN -0.018 nan 8.230 nan 0.000 0.492 143 R N 1.518 122.290 120.500 0.455 0.000 2.673 143 R HA 0.452 4.792 4.340 0.000 0.000 0.281 143 R C -0.641 175.703 176.300 0.072 0.000 0.991 143 R CA -0.765 55.421 56.100 0.145 0.000 0.896 143 R CB 1.763 32.080 30.300 0.029 0.000 1.201 143 R HN 0.510 nan 8.270 nan 0.000 0.457 144 T N 1.591 116.169 114.554 0.041 0.000 2.868 144 T HA 0.092 4.442 4.350 0.000 0.000 0.292 144 T C 1.422 176.113 174.700 -0.015 0.000 1.028 144 T CA -0.493 61.621 62.100 0.023 0.000 1.059 144 T CB 1.251 70.132 68.868 0.020 0.000 0.991 144 T HN 0.480 nan 8.240 nan 0.000 0.531 145 K N 0.598 120.989 120.400 -0.014 0.000 2.360 145 K HA -0.076 4.244 4.320 0.000 0.000 0.201 145 K C 2.009 178.598 176.600 -0.018 0.000 1.046 145 K CA 1.000 57.271 56.287 -0.026 0.000 0.945 145 K CB -0.284 32.206 32.500 -0.015 0.000 0.750 145 K HN 0.621 nan 8.250 nan 0.000 0.464 146 A N 1.677 124.492 122.820 -0.008 0.000 1.835 146 A HA -0.126 4.194 4.320 0.000 0.000 0.213 146 A C 1.635 179.214 177.584 -0.007 0.000 1.210 146 A CA 1.532 53.566 52.037 -0.005 0.000 0.605 146 A CB -0.641 18.360 19.000 0.002 0.000 0.860 146 A HN 0.365 nan 8.150 nan 0.000 0.447 147 D N -0.124 120.273 120.400 -0.004 0.000 2.322 147 D HA -0.122 4.518 4.640 0.000 0.000 0.210 147 D C 1.870 178.161 176.300 -0.014 0.000 0.983 147 D CA 1.530 55.528 54.000 -0.004 0.000 0.902 147 D CB -0.077 40.726 40.800 0.006 0.000 0.905 147 D HN 0.292 nan 8.370 nan 0.000 0.483 148 V N 0.104 120.001 119.914 -0.027 0.000 2.492 148 V HA -0.081 4.039 4.120 0.000 0.000 0.241 148 V C 2.391 178.471 176.094 -0.024 0.000 1.041 148 V CA 0.738 63.017 62.300 -0.035 0.000 1.057 148 V CB -0.397 31.391 31.823 -0.058 0.000 0.711 148 V HN 0.041 nan 8.190 nan 0.000 0.468 149 E N 0.656 120.844 120.200 -0.020 0.000 2.049 149 E HA -0.266 4.084 4.350 0.000 0.000 0.198 149 E C 2.413 179.007 176.600 -0.010 0.000 1.007 149 E CA 1.350 57.741 56.400 -0.014 0.000 0.809 149 E CB -0.054 29.640 29.700 -0.011 0.000 0.749 149 E HN 0.257 nan 8.360 nan 0.000 0.450 150 R N 0.192 120.688 120.500 -0.008 0.000 2.249 150 R HA -0.132 4.208 4.340 0.000 0.000 0.230 150 R C 2.250 178.547 176.300 -0.005 0.000 1.121 150 R CA 0.679 56.776 56.100 -0.005 0.000 0.997 150 R CB -0.374 29.924 30.300 -0.002 0.000 0.867 150 R HN 0.372 nan 8.270 nan 0.000 0.465 151 L N -0.094 121.125 121.223 -0.008 0.000 2.357 151 L HA 0.102 4.442 4.340 0.000 0.000 0.211 151 L C 1.025 177.890 176.870 -0.008 0.000 1.075 151 L CA 0.472 55.308 54.840 -0.007 0.000 0.830 151 L CB 0.209 42.263 42.059 -0.009 0.000 0.996 151 L HN -0.073 nan 8.230 nan 0.000 0.467 152 R N 0.844 121.338 120.500 -0.010 0.000 3.081 152 R HA 0.082 4.422 4.340 0.000 0.000 0.280 152 R C 0.183 176.478 176.300 -0.007 0.000 1.372 152 R CA -0.141 55.953 56.100 -0.009 0.000 1.242 152 R CB -0.125 30.168 30.300 -0.012 0.000 1.316 152 R HN 0.186 nan 8.270 nan 0.000 0.585 153 K N 0.537 120.933 120.400 -0.006 0.000 2.118 153 K HA 0.335 4.655 4.320 0.000 0.000 0.240 153 K C 0.184 176.782 176.600 -0.004 0.000 1.035 153 K CA -0.094 56.191 56.287 -0.004 0.000 0.899 153 K CB 0.805 33.303 32.500 -0.003 0.000 1.085 153 K HN 0.237 nan 8.250 nan 0.000 0.498 154 G N 0.000 108.798 108.800 -0.003 0.000 5.446 154 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 154 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 154 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 154 G HN 0.000 nan 8.290 nan 0.000 0.925