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 1ey4_1_A DATA FIRST_RESID 6 DATA SEQUENCE KLHKEPATLI KAIDGDTVKL MYKGQPMTFR LLLVDTPETK HPKKGVEKYG DATA SEQUENCE PEAAAFTKKM 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 0.000 176.605 176.600 0.009 0.000 0.988 6 K CA 0.000 56.332 56.287 0.075 0.000 0.838 6 K CB 0.000 32.571 32.500 0.119 0.000 1.064 7 L N 4.460 125.659 121.223 -0.040 0.000 2.439 7 L HA 0.386 4.726 4.340 0.001 0.000 0.269 7 L C -0.103 176.697 176.870 -0.117 0.000 1.179 7 L CA -0.339 54.409 54.840 -0.153 0.000 0.828 7 L CB 0.269 42.321 42.059 -0.012 0.000 1.106 7 L HN 0.838 nan 8.230 nan 0.000 0.467 8 H N -0.071 119.072 119.070 0.122 0.000 2.717 8 H HA 0.469 5.025 4.556 0.001 0.000 0.366 8 H C -1.222 174.164 175.328 0.097 0.000 1.132 8 H CA -1.157 54.945 56.048 0.090 0.000 1.180 8 H CB 1.151 30.968 29.762 0.092 0.000 1.678 8 H HN 0.318 nan 8.280 nan 0.000 0.537 9 K N 1.866 122.347 120.400 0.136 0.000 2.234 9 K HA 0.258 4.579 4.320 0.001 0.000 0.282 9 K C -0.480 176.194 176.600 0.124 0.000 1.039 9 K CA -0.408 55.917 56.287 0.064 0.000 0.928 9 K CB 1.047 33.489 32.500 -0.096 0.000 1.039 9 K HN 0.614 nan 8.250 nan 0.000 0.470 10 E N 3.281 123.571 120.200 0.149 0.000 2.244 10 E HA 0.324 4.675 4.350 0.001 0.000 0.266 10 E C -2.454 174.233 176.600 0.145 0.000 0.914 10 E CA -2.329 54.186 56.400 0.191 0.000 0.794 10 E CB 1.636 31.558 29.700 0.371 0.000 1.210 10 E HN 0.342 nan 8.360 nan 0.000 0.414 11 P HA 0.274 nan 4.420 nan 0.000 0.276 11 P C -1.278 176.102 177.300 0.133 0.000 1.244 11 P CA -0.180 62.973 63.100 0.088 0.000 0.801 11 P CB 1.205 32.941 31.700 0.059 0.000 1.006 12 A N 1.175 124.043 122.820 0.081 0.000 2.588 12 A HA 0.767 5.087 4.320 0.001 0.000 0.290 12 A C -1.062 176.553 177.584 0.052 0.000 1.136 12 A CA -0.442 51.654 52.037 0.099 0.000 0.681 12 A CB 1.034 20.064 19.000 0.050 0.000 1.282 12 A HN 0.425 nan 8.150 nan 0.000 0.421 13 T N 1.042 115.635 114.554 0.064 0.000 2.861 13 T HA 0.504 4.855 4.350 0.001 0.000 0.287 13 T C -0.518 174.208 174.700 0.043 0.000 1.003 13 T CA -0.363 61.764 62.100 0.044 0.000 0.977 13 T CB 1.231 70.127 68.868 0.046 0.000 0.996 13 T HN 0.833 nan 8.240 nan 0.000 0.448 14 L N 3.748 124.986 121.223 0.024 0.000 2.453 14 L HA 0.364 4.705 4.340 0.001 0.000 0.272 14 L C 0.402 177.294 176.870 0.038 0.000 1.182 14 L CA 0.565 55.420 54.840 0.025 0.000 0.858 14 L CB -0.046 42.019 42.059 0.010 0.000 1.120 14 L HN 0.764 nan 8.230 nan 0.000 0.474 15 I N 2.267 122.867 120.570 0.049 0.000 3.132 15 I HA 0.212 4.382 4.170 0.001 0.000 0.255 15 I C 0.249 176.388 176.117 0.037 0.000 1.118 15 I CA -0.042 61.287 61.300 0.048 0.000 1.463 15 I CB 0.117 38.155 38.000 0.064 0.000 1.356 15 I HN 0.604 nan 8.210 nan 0.000 0.463 16 K N 1.109 121.534 120.400 0.041 0.000 2.557 16 K HA 0.588 4.908 4.320 0.001 0.000 0.257 16 K C -1.590 175.029 176.600 0.031 0.000 0.933 16 K CA -0.617 55.689 56.287 0.031 0.000 0.820 16 K CB 2.058 34.576 32.500 0.029 0.000 1.330 16 K HN 0.057 nan 8.250 nan 0.000 0.432 17 A N 4.188 127.022 122.820 0.022 0.000 2.366 17 A HA 0.404 4.724 4.320 0.001 0.000 0.272 17 A C 0.447 178.045 177.584 0.023 0.000 1.135 17 A CA -0.402 51.648 52.037 0.023 0.000 0.804 17 A CB 0.012 19.022 19.000 0.016 0.000 1.064 17 A HN 0.789 nan 8.150 nan 0.000 0.499 18 I N 0.208 120.794 120.570 0.026 0.000 3.445 18 I HA 0.186 4.356 4.170 0.001 0.000 0.288 18 I C 0.400 176.526 176.117 0.016 0.000 1.198 18 I CA 0.642 61.953 61.300 0.018 0.000 1.417 18 I CB 0.374 38.383 38.000 0.015 0.000 1.205 18 I HN 0.676 nan 8.210 nan 0.000 0.448 19 D N -1.772 118.641 120.400 0.021 0.000 2.779 19 D HA 0.256 4.896 4.640 0.001 0.000 0.331 19 D C 0.688 177.008 176.300 0.034 0.000 1.331 19 D CA 0.143 54.156 54.000 0.023 0.000 0.866 19 D CB 0.755 41.562 40.800 0.011 0.000 1.409 19 D HN -0.074 nan 8.370 nan 0.000 0.486 20 G N -0.246 108.577 108.800 0.039 0.000 2.450 20 G HA2 -0.184 3.776 3.960 0.001 0.000 0.220 20 G HA3 -0.184 3.776 3.960 0.001 0.000 0.220 20 G C 0.738 175.664 174.900 0.043 0.000 1.130 20 G CA 1.616 46.746 45.100 0.051 0.000 0.760 20 G HN 0.564 nan 8.290 nan 0.000 0.557 21 D N -1.394 119.023 120.400 0.029 0.000 2.433 21 D HA 0.136 4.776 4.640 0.001 0.000 0.211 21 D C 0.249 176.565 176.300 0.026 0.000 1.114 21 D CA 0.010 54.025 54.000 0.025 0.000 0.837 21 D CB 0.117 40.928 40.800 0.018 0.000 0.984 21 D HN 0.043 nan 8.370 nan 0.000 0.505 22 T N 0.003 114.574 114.554 0.029 0.000 2.971 22 T HA 0.561 4.912 4.350 0.001 0.000 0.304 22 T C -0.859 173.870 174.700 0.049 0.000 1.038 22 T CA -0.611 61.512 62.100 0.039 0.000 1.007 22 T CB 2.412 71.289 68.868 0.015 0.000 1.055 22 T HN -0.100 nan 8.240 nan 0.000 0.451 23 V N 2.396 122.358 119.914 0.080 0.000 2.789 23 V HA 0.583 4.703 4.120 0.001 0.000 0.311 23 V C -0.297 175.880 176.094 0.138 0.000 1.073 23 V CA -1.137 61.212 62.300 0.081 0.000 0.921 23 V CB 2.349 34.203 31.823 0.051 0.000 1.009 23 V HN 0.754 nan 8.190 nan 0.000 0.426 24 K N 3.371 123.838 120.400 0.111 0.000 2.211 24 K HA 0.773 5.093 4.320 0.001 0.000 0.275 24 K C -1.482 175.211 176.600 0.155 0.000 1.024 24 K CA -0.445 55.927 56.287 0.142 0.000 0.887 24 K CB 0.940 33.493 32.500 0.088 0.000 1.084 24 K HN 0.615 nan 8.250 nan 0.000 0.463 25 L N 3.310 124.679 121.223 0.242 0.000 2.333 25 L HA 0.500 4.840 4.340 0.001 0.000 0.263 25 L C -0.533 176.480 176.870 0.239 0.000 1.014 25 L CA -1.382 53.577 54.840 0.198 0.000 0.820 25 L CB 1.859 43.993 42.059 0.124 0.000 1.352 25 L HN 0.586 nan 8.230 nan 0.000 0.421 26 M N 2.316 122.024 119.600 0.180 0.000 2.105 26 M HA 0.294 4.774 4.480 0.001 0.000 0.350 26 M C -1.443 175.016 176.300 0.265 0.000 1.308 26 M CA 0.026 55.438 55.300 0.186 0.000 1.108 26 M CB 0.209 32.875 32.600 0.111 0.000 1.622 26 M HN 0.355 nan 8.290 nan 0.000 0.468 27 Y N 4.989 125.394 120.300 0.174 0.000 2.338 27 Y HA 0.382 4.933 4.550 0.001 0.000 0.333 27 Y C -0.240 175.758 175.900 0.163 0.000 0.968 27 Y CA -0.951 57.270 58.100 0.201 0.000 1.123 27 Y CB 1.014 39.704 38.460 0.383 0.000 1.165 27 Y HN 0.787 nan 8.280 nan 0.000 0.452 28 K N 4.824 124.993 120.400 -0.385 0.000 3.071 28 K HA -0.232 4.088 4.320 0.001 0.000 0.262 28 K C 0.838 177.373 176.600 -0.108 0.000 0.977 28 K CA 1.065 57.164 56.287 -0.315 0.000 0.721 28 K CB -1.697 30.516 32.500 -0.479 0.000 1.293 28 K HN 1.413 nan 8.250 nan 0.000 0.475 29 G N 0.020 108.801 108.800 -0.031 0.000 2.168 29 G HA2 -0.351 3.609 3.960 0.001 0.000 0.257 29 G HA3 -0.351 3.609 3.960 0.001 0.000 0.257 29 G C -0.105 174.816 174.900 0.034 0.000 0.997 29 G CA 0.974 46.078 45.100 0.007 0.000 0.708 29 G HN 0.472 nan 8.290 nan 0.000 0.520 30 Q N -0.228 119.613 119.800 0.067 0.000 2.356 30 Q HA 0.562 4.902 4.340 0.001 0.000 0.270 30 Q C -2.599 173.482 176.000 0.134 0.000 1.058 30 Q CA -2.070 53.786 55.803 0.089 0.000 0.802 30 Q CB 2.723 31.514 28.738 0.089 0.000 1.303 30 Q HN 0.122 nan 8.270 nan 0.000 0.444 31 P HA 0.105 nan 4.420 nan 0.000 0.268 31 P C -1.098 176.275 177.300 0.123 0.000 1.204 31 P CA 0.360 63.531 63.100 0.118 0.000 0.768 31 P CB 0.562 32.309 31.700 0.078 0.000 0.842 32 M N 1.375 121.069 119.600 0.157 0.000 2.433 32 M HA 0.257 4.737 4.480 0.001 0.000 0.290 32 M C -0.727 175.591 176.300 0.030 0.000 1.173 32 M CA -0.416 54.916 55.300 0.052 0.000 0.905 32 M CB 2.558 35.163 32.600 0.007 0.000 1.692 32 M HN 0.131 nan 8.290 nan 0.000 0.462 33 T N 2.852 117.367 114.554 -0.065 0.000 2.817 33 T HA 0.538 4.888 4.350 0.001 0.000 0.293 33 T C -1.017 173.586 174.700 -0.162 0.000 0.964 33 T CA 0.100 62.185 62.100 -0.025 0.000 1.085 33 T CB 0.171 69.027 68.868 -0.021 0.000 0.921 33 T HN 0.248 nan 8.240 nan 0.000 0.502 34 F N 2.033 121.979 119.950 -0.006 0.000 2.482 34 F HA 0.580 5.107 4.527 0.001 0.000 0.331 34 F C 0.409 176.189 175.800 -0.033 0.000 1.115 34 F CA -1.210 56.771 58.000 -0.032 0.000 0.955 34 F CB 1.649 40.599 39.000 -0.083 0.000 1.136 34 F HN 0.288 nan 8.300 nan 0.000 0.452 35 R N 3.586 124.150 120.500 0.107 0.000 2.312 35 R HA 0.464 4.805 4.340 0.001 0.000 0.311 35 R C -1.348 174.983 176.300 0.051 0.000 1.004 35 R CA -0.384 55.752 56.100 0.061 0.000 0.902 35 R CB 0.502 30.822 30.300 0.034 0.000 1.073 35 R HN 0.656 nan 8.270 nan 0.000 0.457 36 L N 6.093 127.331 121.223 0.025 0.000 2.410 36 L HA 0.169 4.510 4.340 0.001 0.000 0.273 36 L C 0.317 177.162 176.870 -0.041 0.000 1.144 36 L CA -0.162 54.669 54.840 -0.016 0.000 0.863 36 L CB 0.402 42.459 42.059 -0.004 0.000 1.140 36 L HN 0.649 nan 8.230 nan 0.000 0.463 37 L N 5.320 126.459 121.223 -0.141 0.000 2.490 37 L HA -0.000 4.340 4.340 0.001 0.000 0.274 37 L C 1.083 177.932 176.870 -0.035 0.000 1.201 37 L CA 0.153 54.887 54.840 -0.176 0.000 0.869 37 L CB 0.396 42.114 42.059 -0.567 0.000 1.123 37 L HN 0.661 nan 8.230 nan 0.000 0.484 38 L N 2.128 123.368 121.223 0.027 0.000 4.950 38 L HA -0.181 4.159 4.340 0.001 0.000 0.413 38 L C -0.284 176.624 176.870 0.063 0.000 1.020 38 L CA 0.296 55.180 54.840 0.072 0.000 1.239 38 L CB -1.764 40.381 42.059 0.142 0.000 2.004 38 L HN 0.548 nan 8.230 nan 0.000 0.658 39 V N -4.461 115.482 119.914 0.049 0.000 2.914 39 V HA 0.841 4.961 4.120 0.001 0.000 0.314 39 V C -0.532 175.585 176.094 0.039 0.000 1.084 39 V CA -0.715 61.609 62.300 0.040 0.000 0.963 39 V CB 2.710 34.548 31.823 0.024 0.000 1.025 39 V HN 0.059 nan 8.190 nan 0.000 0.432 40 D N 2.625 123.045 120.400 0.033 0.000 2.481 40 D HA 0.549 5.189 4.640 0.001 0.000 0.246 40 D C 0.053 176.353 176.300 0.001 0.000 1.109 40 D CA 0.071 54.089 54.000 0.030 0.000 0.845 40 D CB 2.053 42.879 40.800 0.043 0.000 1.160 40 D HN 1.019 nan 8.370 nan 0.000 0.534 41 T N -0.508 114.048 114.554 0.003 0.000 2.934 41 T HA 0.651 5.002 4.350 0.001 0.000 0.283 41 T C -2.541 172.159 174.700 -0.000 0.000 1.005 41 T CA -2.101 59.990 62.100 -0.015 0.000 1.041 41 T CB 1.604 70.470 68.868 -0.003 0.000 1.042 41 T HN -0.069 nan 8.240 nan 0.000 0.505 42 P HA 0.279 nan 4.420 nan 0.000 0.269 42 P C -0.408 176.915 177.300 0.038 0.000 1.209 42 P CA -0.230 62.880 63.100 0.017 0.000 0.776 42 P CB 0.389 32.105 31.700 0.027 0.000 0.876 43 E N -0.406 119.831 120.200 0.061 0.000 2.235 43 E HA 0.280 4.630 4.350 0.001 0.000 0.265 43 E C 0.681 177.313 176.600 0.053 0.000 0.940 43 E CA -0.514 55.923 56.400 0.063 0.000 0.819 43 E CB 1.018 30.770 29.700 0.087 0.000 1.206 43 E HN 0.427 nan 8.360 nan 0.000 0.409 44 T N -1.617 112.960 114.554 0.038 0.000 3.051 44 T HA 0.095 4.445 4.350 0.001 0.000 0.255 44 T C 0.837 175.556 174.700 0.032 0.000 1.085 44 T CA 0.267 62.384 62.100 0.029 0.000 1.109 44 T CB 0.076 68.956 68.868 0.019 0.000 0.921 44 T HN 0.153 nan 8.240 nan 0.000 0.488 45 K N 1.812 122.229 120.400 0.028 0.000 3.174 45 K HA 0.222 4.542 4.320 0.001 0.000 0.207 45 K C -0.374 176.231 176.600 0.007 0.000 1.190 45 K CA -0.467 55.826 56.287 0.010 0.000 1.054 45 K CB 0.147 32.635 32.500 -0.020 0.000 1.154 45 K HN 0.405 nan 8.250 nan 0.000 0.495 46 H N 1.245 120.298 119.070 -0.028 0.000 2.803 46 H HA 0.058 4.615 4.556 0.001 0.000 0.330 46 H C -1.697 173.612 175.328 -0.031 0.000 1.057 46 H CA -1.529 54.501 56.048 -0.029 0.000 1.458 46 H CB 1.337 31.086 29.762 -0.021 0.000 1.470 46 H HN 0.088 nan 8.280 nan 0.000 0.560 47 P HA -0.195 nan 4.420 nan 0.000 0.218 47 P C 0.370 177.697 177.300 0.045 0.000 1.154 47 P CA 2.154 65.129 63.100 -0.208 0.000 0.872 47 P CB 0.459 31.956 31.700 -0.338 0.000 0.790 48 K N -2.588 118.027 120.400 0.359 0.000 2.424 48 K HA 0.133 4.454 4.320 0.001 0.000 0.200 48 K C 1.954 178.664 176.600 0.184 0.000 1.279 48 K CA 0.061 56.509 56.287 0.268 0.000 0.918 48 K CB -0.134 32.511 32.500 0.242 0.000 1.287 48 K HN -0.195 nan 8.250 nan 0.000 0.502 49 K N 0.525 121.006 120.400 0.136 0.000 2.137 49 K HA 0.058 4.378 4.320 0.001 0.000 0.202 49 K C 1.016 177.606 176.600 -0.018 0.000 1.052 49 K CA 1.637 57.850 56.287 -0.123 0.000 0.961 49 K CB 0.341 32.587 32.500 -0.424 0.000 0.741 49 K HN 0.306 nan 8.250 nan 0.000 0.452 50 G N -0.025 108.817 108.800 0.069 0.000 3.050 50 G HA2 -0.249 3.712 3.960 0.001 0.000 0.234 50 G HA3 -0.249 3.712 3.960 0.001 0.000 0.234 50 G C -0.797 174.128 174.900 0.041 0.000 1.521 50 G CA -0.099 45.032 45.100 0.050 0.000 1.090 50 G HN 0.031 nan 8.290 nan 0.000 0.556 51 V N 3.392 123.310 119.914 0.006 0.000 2.270 51 V HA 0.402 4.522 4.120 0.001 0.000 0.263 51 V C 0.546 176.625 176.094 -0.024 0.000 1.066 51 V CA -0.094 62.205 62.300 -0.002 0.000 0.857 51 V CB 0.332 32.149 31.823 -0.011 0.000 1.099 51 V HN 0.561 nan 8.190 nan 0.000 0.476 52 E N 2.542 122.729 120.200 -0.023 0.000 2.369 52 E HA 0.250 4.600 4.350 0.001 0.000 0.255 52 E C -0.001 176.574 176.600 -0.043 0.000 1.172 52 E CA -0.943 55.429 56.400 -0.046 0.000 0.932 52 E CB 0.749 30.420 29.700 -0.048 0.000 1.040 52 E HN 0.270 nan 8.360 nan 0.000 0.454 53 K N 0.968 121.333 120.400 -0.058 0.000 2.447 53 K HA -0.098 4.222 4.320 0.001 0.000 0.281 53 K C -0.987 175.604 176.600 -0.015 0.000 1.031 53 K CA 0.535 56.759 56.287 -0.105 0.000 1.019 53 K CB -0.515 31.926 32.500 -0.099 0.000 0.918 53 K HN 0.617 nan 8.250 nan 0.000 0.476 54 Y N 0.676 120.938 120.300 -0.063 0.000 4.936 54 Y HA -0.289 4.261 4.550 0.000 0.000 0.260 54 Y C 1.439 177.308 175.900 -0.052 0.000 0.928 54 Y CA 1.361 59.421 58.100 -0.067 0.000 1.869 54 Y CB -1.877 36.521 38.460 -0.104 0.000 1.344 54 Y HN 0.778 nan 8.280 nan 0.000 0.521 55 G N -0.020 108.819 108.800 0.066 0.000 2.433 55 G HA2 -0.187 3.773 3.960 0.001 0.000 0.216 55 G HA3 -0.187 3.773 3.960 0.001 0.000 0.216 55 G C -0.483 174.443 174.900 0.043 0.000 1.186 55 G CA 1.546 46.673 45.100 0.045 0.000 0.779 55 G HN 0.386 nan 8.290 nan 0.000 0.543 56 P HA -0.038 nan 4.420 nan 0.000 0.216 56 P C 1.448 178.782 177.300 0.056 0.000 1.150 56 P CA 1.340 64.458 63.100 0.030 0.000 0.837 56 P CB 0.054 31.758 31.700 0.007 0.000 0.786 57 E N -0.499 119.745 120.200 0.074 0.000 2.072 57 E HA -0.101 4.250 4.350 0.001 0.000 0.191 57 E C 2.166 178.841 176.600 0.125 0.000 0.985 57 E CA 1.420 57.887 56.400 0.111 0.000 0.801 57 E CB -0.977 28.823 29.700 0.167 0.000 0.750 57 E HN 0.112 nan 8.360 nan 0.000 0.452 58 A N 0.913 123.789 122.820 0.093 0.000 1.902 58 A HA -0.092 4.229 4.320 0.001 0.000 0.217 58 A C 2.351 180.007 177.584 0.121 0.000 1.181 58 A CA 1.770 53.852 52.037 0.075 0.000 0.623 58 A CB -0.813 18.202 19.000 0.024 0.000 0.818 58 A HN 0.292 nan 8.150 nan 0.000 0.443 59 A N -0.163 122.710 122.820 0.089 0.000 1.902 59 A HA 0.176 4.496 4.320 0.001 0.000 0.217 59 A C 2.475 180.111 177.584 0.086 0.000 1.181 59 A CA 2.014 54.097 52.037 0.076 0.000 0.623 59 A CB -0.935 18.095 19.000 0.050 0.000 0.818 59 A HN 1.041 nan 8.150 nan 0.000 0.443 60 A N -1.486 121.391 122.820 0.096 0.000 1.969 60 A HA 0.023 4.344 4.320 0.001 0.000 0.218 60 A C 2.013 179.659 177.584 0.103 0.000 1.169 60 A CA 1.428 53.514 52.037 0.082 0.000 0.635 60 A CB -0.630 18.416 19.000 0.076 0.000 0.810 60 A HN 0.631 nan 8.150 nan 0.000 0.445 61 F N 1.162 121.117 119.950 0.008 0.000 2.113 61 F HA -0.130 4.398 4.527 0.001 0.000 0.297 61 F C 2.507 178.305 175.800 -0.003 0.000 1.103 61 F CA 2.275 60.277 58.000 0.003 0.000 1.248 61 F CB -0.565 38.436 39.000 0.003 0.000 0.999 61 F HN 0.194 nan 8.300 nan 0.000 0.475 62 T N 0.660 115.346 114.554 0.220 0.000 2.684 62 T HA -0.266 4.084 4.350 0.001 0.000 0.267 62 T C 1.977 176.671 174.700 -0.011 0.000 1.036 62 T CA 1.849 64.004 62.100 0.091 0.000 1.148 62 T CB -0.370 68.561 68.868 0.105 0.000 0.863 62 T HN 0.249 nan 8.240 nan 0.000 0.436 63 K N 0.735 121.137 120.400 0.003 0.000 2.009 63 K HA -0.190 4.130 4.320 0.001 0.000 0.210 63 K C 2.192 178.760 176.600 -0.054 0.000 1.049 63 K CA 1.355 57.632 56.287 -0.016 0.000 0.929 63 K CB -0.007 32.494 32.500 0.001 0.000 0.714 63 K HN -0.024 nan 8.250 nan 0.000 0.440 64 K N 0.674 121.023 120.400 -0.084 0.000 2.063 64 K HA -0.124 4.196 4.320 0.001 0.000 0.208 64 K C 1.996 178.503 176.600 -0.156 0.000 1.048 64 K CA 1.624 57.841 56.287 -0.117 0.000 0.928 64 K CB -0.351 32.060 32.500 -0.148 0.000 0.713 64 K HN 0.308 nan 8.250 nan 0.000 0.442 65 M N 0.365 119.825 119.600 -0.234 0.000 2.132 65 M HA -0.145 4.336 4.480 0.001 0.000 0.263 65 M C 1.742 177.971 176.300 -0.120 0.000 1.065 65 M CA 1.472 56.635 55.300 -0.228 0.000 1.122 65 M CB 0.103 32.515 32.600 -0.312 0.000 1.365 65 M HN 0.035 nan 8.290 nan 0.000 0.411 66 V N -3.154 116.708 119.914 -0.086 0.000 2.649 66 V HA -0.067 4.053 4.120 0.001 0.000 0.248 66 V C 1.555 177.624 176.094 -0.040 0.000 1.054 66 V CA 1.407 63.676 62.300 -0.052 0.000 1.073 66 V CB -1.038 30.763 31.823 -0.036 0.000 0.699 66 V HN 0.445 nan 8.190 nan 0.000 0.463 67 E N 1.208 121.383 120.200 -0.043 0.000 2.208 67 E HA -0.101 4.250 4.350 0.001 0.000 0.193 67 E C 1.488 178.069 176.600 -0.032 0.000 0.988 67 E CA 1.403 57.785 56.400 -0.030 0.000 0.828 67 E CB -0.202 29.482 29.700 -0.027 0.000 0.763 67 E HN 0.760 nan 8.360 nan 0.000 0.478 68 N N 0.078 118.751 118.700 -0.046 0.000 2.336 68 N HA 0.107 4.848 4.740 0.001 0.000 0.189 68 N C -0.330 175.159 175.510 -0.035 0.000 1.113 68 N CA -0.336 52.689 53.050 -0.042 0.000 0.858 68 N CB 0.734 39.187 38.487 -0.056 0.000 0.970 68 N HN -0.005 nan 8.380 nan 0.000 0.471 69 A N 0.814 123.614 122.820 -0.032 0.000 2.340 69 A HA 0.202 4.523 4.320 0.001 0.000 0.268 69 A C 0.984 178.561 177.584 -0.012 0.000 1.100 69 A CA -0.343 51.681 52.037 -0.022 0.000 0.803 69 A CB 0.685 19.673 19.000 -0.019 0.000 1.043 69 A HN 0.154 nan 8.150 nan 0.000 0.488 70 K N 0.624 121.020 120.400 -0.007 0.000 2.076 70 K HA 0.013 4.333 4.320 0.001 0.000 0.204 70 K C -0.145 176.455 176.600 0.001 0.000 1.051 70 K CA 1.047 57.332 56.287 -0.003 0.000 0.949 70 K CB -0.022 32.477 32.500 -0.002 0.000 0.726 70 K HN 0.597 nan 8.250 nan 0.000 0.443 71 K N 1.058 121.460 120.400 0.003 0.000 2.471 71 K HA 0.427 4.747 4.320 0.001 0.000 0.252 71 K C -0.980 175.627 176.600 0.013 0.000 0.938 71 K CA -0.324 55.968 56.287 0.008 0.000 0.796 71 K CB 2.451 34.956 32.500 0.008 0.000 1.161 71 K HN -0.085 nan 8.250 nan 0.000 0.425 72 I N 2.360 122.936 120.570 0.010 0.000 2.412 72 I HA 0.284 4.454 4.170 0.001 0.000 0.296 72 I C -0.297 175.826 176.117 0.011 0.000 0.987 72 I CA -0.551 60.753 61.300 0.006 0.000 1.180 72 I CB 1.753 39.741 38.000 -0.021 0.000 1.340 72 I HN 0.517 nan 8.210 nan 0.000 0.455 73 E N 4.289 124.510 120.200 0.036 0.000 2.288 73 E HA 0.577 4.927 4.350 0.001 0.000 0.268 73 E C -1.414 175.195 176.600 0.016 0.000 0.885 73 E CA -0.774 55.646 56.400 0.033 0.000 0.767 73 E CB 3.412 33.127 29.700 0.025 0.000 1.220 73 E HN 0.353 nan 8.360 nan 0.000 0.427 74 V N 0.549 120.415 119.914 -0.081 0.000 2.715 74 V HA 0.573 4.694 4.120 0.001 0.000 0.310 74 V C -1.183 174.832 176.094 -0.131 0.000 1.054 74 V CA -0.351 61.790 62.300 -0.264 0.000 0.928 74 V CB 1.819 33.196 31.823 -0.742 0.000 1.007 74 V HN 0.807 nan 8.190 nan 0.000 0.437 75 E N 4.393 124.545 120.200 -0.081 0.000 2.255 75 E HA 0.437 4.787 4.350 0.001 0.000 0.256 75 E C -1.607 175.011 176.600 0.030 0.000 0.887 75 E CA -0.611 55.847 56.400 0.098 0.000 0.782 75 E CB 1.197 31.139 29.700 0.403 0.000 1.214 75 E HN 0.672 nan 8.360 nan 0.000 0.417 76 F N 1.934 121.957 119.950 0.122 0.000 2.406 76 F HA 0.198 4.725 4.527 0.001 0.000 0.327 76 F C 1.313 177.173 175.800 0.100 0.000 1.153 76 F CA -0.014 58.031 58.000 0.076 0.000 1.218 76 F CB 0.554 39.586 39.000 0.052 0.000 1.215 76 F HN 0.464 nan 8.300 nan 0.000 0.570 77 D N 0.433 120.993 120.400 0.267 0.000 2.507 77 D HA 0.123 4.764 4.640 0.001 0.000 0.280 77 D C 0.791 177.166 176.300 0.125 0.000 1.219 77 D CA -0.239 53.883 54.000 0.205 0.000 1.085 77 D CB 0.901 41.805 40.800 0.173 0.000 1.134 77 D HN 0.598 nan 8.370 nan 0.000 0.583 78 K N -0.638 119.810 120.400 0.080 0.000 2.444 78 K HA 0.230 4.551 4.320 0.001 0.000 0.193 78 K C 0.892 177.516 176.600 0.040 0.000 1.024 78 K CA -0.281 56.035 56.287 0.048 0.000 1.077 78 K CB 0.488 33.007 32.500 0.033 0.000 0.833 78 K HN 0.210 nan 8.250 nan 0.000 0.517 79 G N 1.514 110.342 108.800 0.047 0.000 2.940 79 G HA2 0.091 4.051 3.960 0.001 0.000 0.164 79 G HA3 0.091 4.051 3.960 0.001 0.000 0.164 79 G C -0.780 174.131 174.900 0.019 0.000 1.326 79 G CA -0.660 44.459 45.100 0.033 0.000 1.020 79 G HN 0.248 nan 8.290 nan 0.000 0.586 80 Q N 0.079 119.886 119.800 0.012 0.000 2.364 80 Q HA 0.231 4.572 4.340 0.001 0.000 0.267 80 Q C 0.106 176.107 176.000 0.002 0.000 0.999 80 Q CA 0.111 55.908 55.803 -0.010 0.000 0.886 80 Q CB 1.545 30.272 28.738 -0.019 0.000 1.243 80 Q HN 0.587 nan 8.270 nan 0.000 0.415 81 R N 0.285 120.759 120.500 -0.043 0.000 2.334 81 R HA 0.106 4.447 4.340 0.001 0.000 0.212 81 R C 0.292 176.600 176.300 0.015 0.000 0.897 81 R CA 0.702 56.784 56.100 -0.031 0.000 1.056 81 R CB 0.673 30.751 30.300 -0.369 0.000 1.046 81 R HN 0.878 nan 8.270 nan 0.000 0.513 82 T N -1.349 113.190 114.554 -0.026 0.000 2.906 82 T HA 0.351 4.701 4.350 0.001 0.000 0.295 82 T C -0.732 173.953 174.700 -0.025 0.000 1.075 82 T CA -1.132 60.951 62.100 -0.028 0.000 1.005 82 T CB 2.358 71.192 68.868 -0.056 0.000 1.136 82 T HN -0.018 nan 8.240 nan 0.000 0.498 83 D N 0.123 120.515 120.400 -0.014 0.000 2.564 83 D HA 0.277 4.917 4.640 0.001 0.000 0.273 83 D C 1.218 177.482 176.300 -0.061 0.000 1.192 83 D CA -1.026 52.964 54.000 -0.016 0.000 1.080 83 D CB 0.719 41.545 40.800 0.044 0.000 1.160 83 D HN 0.747 nan 8.370 nan 0.000 0.607 84 K N -1.204 119.112 120.400 -0.139 0.000 2.442 84 K HA -0.108 4.212 4.320 0.001 0.000 0.198 84 K C 0.635 177.002 176.600 -0.389 0.000 1.042 84 K CA 0.933 57.045 56.287 -0.291 0.000 0.958 84 K CB -0.471 31.785 32.500 -0.406 0.000 0.766 84 K HN 0.353 nan 8.250 nan 0.000 0.474 85 Y N 0.595 120.867 120.300 -0.048 0.000 2.468 85 Y HA 0.259 4.809 4.550 0.001 0.000 0.268 85 Y C 1.421 177.291 175.900 -0.051 0.000 1.177 85 Y CA 0.132 58.205 58.100 -0.045 0.000 1.265 85 Y CB 0.849 39.283 38.460 -0.043 0.000 1.103 85 Y HN 0.355 nan 8.280 nan 0.000 0.522 86 G N 0.602 109.423 108.800 0.036 0.000 2.176 86 G HA2 -0.277 3.683 3.960 0.001 0.000 0.253 86 G HA3 -0.277 3.683 3.960 0.001 0.000 0.253 86 G C 0.319 175.198 174.900 -0.035 0.000 0.979 86 G CA -0.435 44.662 45.100 -0.005 0.000 0.641 86 G HN 0.319 nan 8.290 nan 0.000 0.530 87 R N 0.632 121.125 120.500 -0.011 0.000 2.357 87 R HA 0.501 4.842 4.340 0.001 0.000 0.296 87 R C 1.106 177.314 176.300 -0.152 0.000 1.052 87 R CA 0.020 56.066 56.100 -0.091 0.000 0.988 87 R CB 0.888 31.171 30.300 -0.029 0.000 1.025 87 R HN 0.286 nan 8.270 nan 0.000 0.469 88 G N 2.601 111.165 108.800 -0.394 0.000 2.432 88 G HA2 0.178 4.139 3.960 0.001 0.000 0.239 88 G HA3 0.178 4.139 3.960 0.001 0.000 0.239 88 G C -0.272 174.619 174.900 -0.015 0.000 1.291 88 G CA -0.481 44.413 45.100 -0.344 0.000 0.863 88 G HN 0.386 nan 8.290 nan 0.000 0.560 89 L N 1.937 123.259 121.223 0.165 0.000 2.295 89 L HA 0.649 4.990 4.340 0.001 0.000 0.281 89 L C 0.376 177.294 176.870 0.079 0.000 1.018 89 L CA -0.383 54.519 54.840 0.104 0.000 0.841 89 L CB 1.154 43.252 42.059 0.065 0.000 1.218 89 L HN 0.714 nan 8.230 nan 0.000 0.424 90 A N 2.570 125.352 122.820 -0.064 0.000 2.609 90 A HA 0.743 5.063 4.320 0.001 0.000 0.291 90 A C -1.845 175.524 177.584 -0.358 0.000 1.096 90 A CA -0.524 51.355 52.037 -0.264 0.000 0.684 90 A CB 1.066 19.834 19.000 -0.388 0.000 1.282 90 A HN 0.412 nan 8.150 nan 0.000 0.412 91 Y N 0.389 120.648 120.300 -0.067 0.000 2.316 91 Y HA 0.584 5.134 4.550 0.001 0.000 0.331 91 Y C 0.393 176.156 175.900 -0.227 0.000 1.083 91 Y CA -0.181 57.847 58.100 -0.121 0.000 1.206 91 Y CB 0.920 39.374 38.460 -0.009 0.000 1.195 91 Y HN 0.397 nan 8.280 nan 0.000 0.497 92 I N 4.058 124.513 120.570 -0.191 0.000 2.404 92 I HA 0.286 4.456 4.170 0.001 0.000 0.293 92 I C -1.170 174.774 176.117 -0.289 0.000 0.992 92 I CA -1.004 60.178 61.300 -0.198 0.000 1.149 92 I CB 1.376 39.268 38.000 -0.179 0.000 1.315 92 I HN 0.511 nan 8.210 nan 0.000 0.446 93 Y N 3.931 124.195 120.300 -0.060 0.000 2.364 93 Y HA 0.622 5.172 4.550 0.001 0.000 0.340 93 Y C 0.251 176.125 175.900 -0.045 0.000 0.975 93 Y CA -0.787 57.290 58.100 -0.038 0.000 1.089 93 Y CB 2.092 40.534 38.460 -0.031 0.000 1.192 93 Y HN 0.570 nan 8.280 nan 0.000 0.454 94 A N 2.518 125.390 122.820 0.085 0.000 2.273 94 A HA 0.507 4.828 4.320 0.001 0.000 0.315 94 A C -0.483 177.128 177.584 0.045 0.000 1.256 94 A CA -0.734 51.323 52.037 0.033 0.000 0.851 94 A CB 0.098 19.087 19.000 -0.017 0.000 1.172 94 A HN 0.896 nan 8.150 nan 0.000 0.508 95 D N 2.142 122.564 120.400 0.037 0.000 2.704 95 D HA -0.218 4.423 4.640 0.001 0.000 0.232 95 D C 1.249 177.577 176.300 0.047 0.000 1.183 95 D CA 2.510 56.527 54.000 0.029 0.000 0.647 95 D CB -1.181 39.625 40.800 0.011 0.000 1.013 95 D HN 1.847 nan 8.370 nan 0.000 0.415 96 G N -1.130 107.716 108.800 0.077 0.000 2.205 96 G HA2 -0.359 3.602 3.960 0.001 0.000 0.261 96 G HA3 -0.359 3.602 3.960 0.001 0.000 0.261 96 G C 0.236 175.250 174.900 0.190 0.000 0.980 96 G CA 0.589 45.740 45.100 0.085 0.000 0.632 96 G HN 0.334 nan 8.290 nan 0.000 0.533 97 K N 0.600 121.103 120.400 0.171 0.000 2.213 97 K HA 0.537 4.857 4.320 0.001 0.000 0.270 97 K C 0.381 177.021 176.600 0.067 0.000 1.002 97 K CA -0.927 55.437 56.287 0.129 0.000 0.868 97 K CB 1.332 33.866 32.500 0.056 0.000 1.093 97 K HN 0.353 nan 8.250 nan 0.000 0.454 98 M N 4.351 123.921 119.600 -0.050 0.000 2.227 98 M HA -0.037 4.444 4.480 0.001 0.000 0.349 98 M C 0.744 176.922 176.300 -0.203 0.000 1.443 98 M CA 0.044 55.093 55.300 -0.419 0.000 1.110 98 M CB 0.650 32.919 32.600 -0.551 0.000 1.773 98 M HN 0.359 nan 8.290 nan 0.000 0.463 99 V N 4.833 124.638 119.914 -0.182 0.000 2.407 99 V HA -0.287 3.833 4.120 0.001 0.000 0.248 99 V C 1.604 177.687 176.094 -0.018 0.000 1.055 99 V CA 2.093 64.368 62.300 -0.043 0.000 1.049 99 V CB -1.058 30.741 31.823 -0.040 0.000 0.662 99 V HN 0.829 nan 8.190 nan 0.000 0.455 100 N N 0.289 118.943 118.700 -0.078 0.000 2.104 100 N HA -0.186 4.555 4.740 0.001 0.000 0.190 100 N C 1.907 177.384 175.510 -0.054 0.000 1.024 100 N CA 1.410 54.441 53.050 -0.032 0.000 0.853 100 N CB -0.339 38.163 38.487 0.025 0.000 1.008 100 N HN 0.492 nan 8.380 nan 0.000 0.424 101 E N 0.820 120.949 120.200 -0.118 0.000 2.072 101 E HA -0.042 4.308 4.350 0.001 0.000 0.190 101 E C 1.795 178.345 176.600 -0.083 0.000 0.982 101 E CA 0.882 57.183 56.400 -0.165 0.000 0.803 101 E CB -0.120 29.406 29.700 -0.290 0.000 0.755 101 E HN 0.318 nan 8.360 nan 0.000 0.453 102 A N 1.362 124.178 122.820 -0.006 0.000 1.908 102 A HA -0.169 4.151 4.320 0.001 0.000 0.218 102 A C 2.406 179.983 177.584 -0.010 0.000 1.181 102 A CA 1.278 53.374 52.037 0.099 0.000 0.627 102 A CB -0.729 18.438 19.000 0.278 0.000 0.818 102 A HN 0.298 nan 8.150 nan 0.000 0.445 103 L N -0.788 120.413 121.223 -0.037 0.000 2.046 103 L HA -0.156 4.184 4.340 0.001 0.000 0.208 103 L C 2.523 179.272 176.870 -0.202 0.000 1.077 103 L CA 1.064 55.764 54.840 -0.234 0.000 0.747 103 L CB -0.413 41.592 42.059 -0.091 0.000 0.896 103 L HN 0.259 nan 8.230 nan 0.000 0.432 104 V N -0.439 119.416 119.914 -0.100 0.000 2.358 104 V HA -0.230 3.891 4.120 0.001 0.000 0.246 104 V C 2.603 178.675 176.094 -0.036 0.000 1.047 104 V CA 1.537 63.810 62.300 -0.045 0.000 1.035 104 V CB -0.533 31.271 31.823 -0.031 0.000 0.658 104 V HN 0.389 nan 8.190 nan 0.000 0.452 105 R N 0.369 120.829 120.500 -0.067 0.000 2.152 105 R HA -0.117 4.223 4.340 0.001 0.000 0.232 105 R C 1.996 178.264 176.300 -0.053 0.000 1.117 105 R CA 1.331 57.404 56.100 -0.045 0.000 0.981 105 R CB -0.412 29.869 30.300 -0.031 0.000 0.870 105 R HN 0.360 nan 8.270 nan 0.000 0.451 106 Q N -0.595 119.124 119.800 -0.135 0.000 2.403 106 Q HA 0.227 4.567 4.340 0.001 0.000 0.203 106 Q C 0.514 176.418 176.000 -0.160 0.000 0.932 106 Q CA 0.796 56.488 55.803 -0.185 0.000 0.945 106 Q CB 0.376 28.848 28.738 -0.443 0.000 1.045 106 Q HN 0.541 nan 8.270 nan 0.000 0.511 107 G N 0.946 109.702 108.800 -0.074 0.000 2.176 107 G HA2 -0.254 3.707 3.960 0.001 0.000 0.252 107 G HA3 -0.254 3.707 3.960 0.001 0.000 0.252 107 G C 0.412 175.114 174.900 -0.330 0.000 1.024 107 G CA 0.477 45.535 45.100 -0.069 0.000 0.755 107 G HN 0.421 nan 8.290 nan 0.000 0.507 108 L N -0.631 120.410 121.223 -0.303 0.000 2.857 108 L HA 0.655 4.995 4.340 0.001 0.000 0.249 108 L C 1.021 177.759 176.870 -0.220 0.000 1.172 108 L CA 0.565 55.214 54.840 -0.318 0.000 0.980 108 L CB 0.282 42.129 42.059 -0.354 0.000 1.299 108 L HN 0.627 nan 8.230 nan 0.000 0.535 109 A N -0.130 122.583 122.820 -0.178 0.000 2.604 109 A HA 0.642 4.963 4.320 0.001 0.000 0.295 109 A C -1.217 176.346 177.584 -0.035 0.000 1.067 109 A CA -0.700 51.276 52.037 -0.100 0.000 0.683 109 A CB 1.514 20.479 19.000 -0.058 0.000 1.281 109 A HN 0.009 nan 8.150 nan 0.000 0.407 110 K N 0.529 120.926 120.400 -0.004 0.000 2.166 110 K HA 0.627 4.948 4.320 0.001 0.000 0.245 110 K C -0.613 176.038 176.600 0.085 0.000 0.967 110 K CA -0.837 55.511 56.287 0.102 0.000 0.863 110 K CB 2.074 34.626 32.500 0.086 0.000 1.107 110 K HN 0.414 nan 8.250 nan 0.000 0.436 111 V N 2.337 122.312 119.914 0.101 0.000 2.572 111 V HA 0.082 4.202 4.120 0.001 0.000 0.291 111 V C 0.566 176.694 176.094 0.057 0.000 1.039 111 V CA -0.180 62.155 62.300 0.059 0.000 1.055 111 V CB 0.772 32.618 31.823 0.039 0.000 0.969 111 V HN 0.907 nan 8.190 nan 0.000 0.482 112 A N 4.486 127.337 122.820 0.051 0.000 2.280 112 A HA 0.441 4.761 4.320 0.001 0.000 0.268 112 A C -0.361 177.243 177.584 0.033 0.000 1.111 112 A CA -0.384 51.695 52.037 0.071 0.000 0.814 112 A CB 0.022 19.076 19.000 0.091 0.000 1.093 112 A HN 0.776 nan 8.150 nan 0.000 0.498 113 Y N 0.587 120.852 120.300 -0.059 0.000 2.632 113 Y HA 0.297 4.848 4.550 0.001 0.000 0.329 113 Y C 0.141 175.822 175.900 -0.365 0.000 1.174 113 Y CA 0.740 58.719 58.100 -0.202 0.000 1.469 113 Y CB 0.224 38.549 38.460 -0.225 0.000 1.242 113 Y HN 0.347 nan 8.280 nan 0.000 0.540 114 V N 7.601 126.997 119.914 -0.864 0.000 2.539 114 V HA 0.181 4.302 4.120 0.001 0.000 0.292 114 V C -1.061 174.674 176.094 -0.599 0.000 1.045 114 V CA -0.726 61.273 62.300 -0.502 0.000 0.945 114 V CB 1.034 32.677 31.823 -0.300 0.000 0.993 114 V HN 0.569 nan 8.190 nan 0.000 0.464 115 Y N 3.220 123.518 120.300 -0.004 0.000 2.376 115 Y HA 0.418 4.969 4.550 0.001 0.000 0.326 115 Y C 0.557 176.470 175.900 0.022 0.000 0.970 115 Y CA -0.975 57.149 58.100 0.041 0.000 1.248 115 Y CB 1.132 39.646 38.460 0.090 0.000 1.117 115 Y HN 0.438 nan 8.280 nan 0.000 0.476 116 K N 4.184 124.661 120.400 0.129 0.000 2.380 116 K HA 0.114 4.435 4.320 0.001 0.000 0.267 116 K C -1.811 174.846 176.600 0.094 0.000 0.990 116 K CA -1.062 55.275 56.287 0.083 0.000 0.946 116 K CB 0.654 33.183 32.500 0.049 0.000 0.937 116 K HN 0.403 nan 8.250 nan 0.000 0.491 117 P HA 0.115 nan 4.420 nan 0.000 0.249 117 P C -0.637 176.700 177.300 0.062 0.000 1.583 117 P CA -0.106 63.026 63.100 0.053 0.000 0.988 117 P CB 0.131 31.855 31.700 0.040 0.000 1.530 118 N N 2.660 121.409 118.700 0.082 0.000 3.124 118 N HA 0.040 4.780 4.740 0.001 0.000 0.284 118 N C 0.460 176.031 175.510 0.101 0.000 1.209 118 N CA 0.093 53.197 53.050 0.090 0.000 1.149 118 N CB -0.426 38.111 38.487 0.083 0.000 1.434 118 N HN 0.288 nan 8.380 nan 0.000 0.529 119 N N -1.540 117.213 118.700 0.090 0.000 2.301 119 N HA 0.026 4.767 4.740 0.001 0.000 0.247 119 N C 0.469 176.012 175.510 0.055 0.000 1.347 119 N CA -0.227 52.871 53.050 0.079 0.000 0.844 119 N CB -0.194 38.309 38.487 0.027 0.000 1.332 119 N HN -0.163 nan 8.380 nan 0.000 0.494 120 T N 0.037 114.606 114.554 0.024 0.000 2.720 120 T HA -0.119 4.231 4.350 0.001 0.000 0.268 120 T C 0.600 175.176 174.700 -0.208 0.000 1.037 120 T CA 1.383 63.395 62.100 -0.146 0.000 1.144 120 T CB -0.287 68.402 68.868 -0.298 0.000 0.864 120 T HN 0.408 nan 8.240 nan 0.000 0.444 121 H N 0.569 119.629 119.070 -0.016 0.000 2.537 121 H HA 0.298 4.854 4.556 0.001 0.000 0.295 121 H C 1.840 177.185 175.328 0.029 0.000 1.054 121 H CA -0.134 55.872 56.048 -0.070 0.000 1.156 121 H CB -0.057 29.504 29.762 -0.335 0.000 1.468 121 H HN 0.563 nan 8.280 nan 0.000 0.551 122 E N 0.778 121.054 120.200 0.125 0.000 2.051 122 E HA -0.173 4.178 4.350 0.001 0.000 0.192 122 E C 1.762 178.405 176.600 0.072 0.000 0.991 122 E CA 0.725 57.177 56.400 0.087 0.000 0.799 122 E CB 0.406 30.128 29.700 0.037 0.000 0.748 122 E HN 0.255 nan 8.360 nan 0.000 0.449 123 Q N -0.116 119.729 119.800 0.073 0.000 2.079 123 Q HA -0.195 4.146 4.340 0.001 0.000 0.200 123 Q C 2.130 178.199 176.000 0.115 0.000 0.974 123 Q CA 1.492 57.333 55.803 0.064 0.000 0.840 123 Q CB -0.399 28.365 28.738 0.045 0.000 0.898 123 Q HN 0.439 nan 8.270 nan 0.000 0.430 124 H N 0.844 119.925 119.070 0.018 0.000 2.319 124 H HA -0.086 4.471 4.556 0.001 0.000 0.299 124 H C 2.055 177.379 175.328 -0.006 0.000 1.092 124 H CA 1.667 57.715 56.048 -0.000 0.000 1.302 124 H CB -0.431 29.324 29.762 -0.011 0.000 1.373 124 H HN 0.153 nan 8.280 nan 0.000 0.497 125 L N -0.244 120.960 121.223 -0.033 0.000 2.083 125 L HA -0.140 4.200 4.340 0.001 0.000 0.209 125 L C 2.878 179.725 176.870 -0.037 0.000 1.083 125 L CA 1.274 56.047 54.840 -0.111 0.000 0.752 125 L CB -0.343 41.695 42.059 -0.036 0.000 0.899 125 L HN 0.236 nan 8.230 nan 0.000 0.433 126 R N 0.131 120.633 120.500 0.004 0.000 2.115 126 R HA -0.149 4.192 4.340 0.001 0.000 0.230 126 R C 2.273 178.563 176.300 -0.016 0.000 1.111 126 R CA 1.088 57.184 56.100 -0.007 0.000 0.976 126 R CB -0.046 30.250 30.300 -0.006 0.000 0.870 126 R HN 0.331 nan 8.270 nan 0.000 0.445 127 K N -0.200 120.211 120.400 0.018 0.000 2.025 127 K HA -0.039 4.281 4.320 0.001 0.000 0.207 127 K C 2.146 178.745 176.600 -0.002 0.000 1.049 127 K CA 1.569 57.867 56.287 0.019 0.000 0.933 127 K CB -0.015 32.529 32.500 0.073 0.000 0.714 127 K HN -0.028 nan 8.250 nan 0.000 0.438 128 S N 0.933 116.629 115.700 -0.006 0.000 2.382 128 S HA -0.185 4.286 4.470 0.001 0.000 0.228 128 S C 1.898 176.468 174.600 -0.049 0.000 1.027 128 S CA 1.198 59.377 58.200 -0.035 0.000 0.991 128 S CB -0.138 63.011 63.200 -0.085 0.000 0.823 128 S HN 0.356 nan 8.310 nan 0.000 0.469 129 E N 1.188 121.359 120.200 -0.048 0.000 2.106 129 E HA -0.116 4.235 4.350 0.001 0.000 0.192 129 E C 2.120 178.600 176.600 -0.200 0.000 0.984 129 E CA 0.897 57.263 56.400 -0.056 0.000 0.806 129 E CB -0.206 29.492 29.700 -0.004 0.000 0.750 129 E HN 0.483 nan 8.360 nan 0.000 0.458 130 A N 0.779 123.499 122.820 -0.168 0.000 1.933 130 A HA -0.244 4.076 4.320 0.001 0.000 0.218 130 A C 2.107 179.566 177.584 -0.208 0.000 1.175 130 A CA 1.724 53.632 52.037 -0.215 0.000 0.628 130 A CB -0.551 18.368 19.000 -0.136 0.000 0.814 130 A HN 0.271 nan 8.150 nan 0.000 0.444 131 Q N -0.187 119.532 119.800 -0.134 0.000 2.079 131 Q HA -0.008 4.332 4.340 0.001 0.000 0.200 131 Q C 2.073 178.002 176.000 -0.118 0.000 0.974 131 Q CA 2.103 57.845 55.803 -0.102 0.000 0.840 131 Q CB -0.615 28.092 28.738 -0.053 0.000 0.898 131 Q HN 0.556 nan 8.270 nan 0.000 0.430 132 A N -0.021 122.728 122.820 -0.119 0.000 1.972 132 A HA -0.187 4.133 4.320 0.001 0.000 0.219 132 A C 2.015 179.483 177.584 -0.195 0.000 1.169 132 A CA 1.703 53.701 52.037 -0.066 0.000 0.635 132 A CB -0.426 18.618 19.000 0.073 0.000 0.810 132 A HN 0.334 nan 8.150 nan 0.000 0.446 133 K N -0.211 119.856 120.400 -0.555 0.000 2.103 133 K HA -0.109 4.212 4.320 0.001 0.000 0.204 133 K C 2.111 178.529 176.600 -0.303 0.000 1.052 133 K CA 1.566 57.394 56.287 -0.765 0.000 0.945 133 K CB -0.088 31.776 32.500 -1.061 0.000 0.722 133 K HN 0.518 nan 8.250 nan 0.000 0.443 134 K N 1.104 121.368 120.400 -0.227 0.000 2.097 134 K HA -0.149 4.171 4.320 0.001 0.000 0.206 134 K C 1.159 177.717 176.600 -0.071 0.000 1.049 134 K CA 1.687 57.899 56.287 -0.125 0.000 0.933 134 K CB 0.111 32.548 32.500 -0.106 0.000 0.717 134 K HN 0.124 nan 8.250 nan 0.000 0.442 135 E N 0.673 120.838 120.200 -0.057 0.000 2.502 135 E HA -0.006 4.344 4.350 0.001 0.000 0.194 135 E C -0.578 176.031 176.600 0.014 0.000 1.062 135 E CA 0.055 56.445 56.400 -0.016 0.000 0.867 135 E CB 0.213 29.907 29.700 -0.010 0.000 0.888 135 E HN 0.209 nan 8.360 nan 0.000 0.510 136 K N 0.781 121.196 120.400 0.024 0.000 3.148 136 K HA -0.200 4.120 4.320 0.001 0.000 0.267 136 K C -0.600 176.067 176.600 0.112 0.000 0.996 136 K CA 0.327 56.670 56.287 0.092 0.000 0.737 136 K CB -1.700 30.838 32.500 0.063 0.000 1.308 136 K HN 0.249 nan 8.250 nan 0.000 0.470 137 L N 1.091 122.396 121.223 0.136 0.000 2.326 137 L HA 0.145 4.486 4.340 0.001 0.000 0.278 137 L C 1.542 178.392 176.870 -0.035 0.000 1.092 137 L CA -0.325 54.553 54.840 0.062 0.000 0.810 137 L CB 0.707 42.791 42.059 0.043 0.000 1.153 137 L HN 0.348 nan 8.230 nan 0.000 0.439 138 N N 1.882 120.497 118.700 -0.141 0.000 1.866 138 N HA -0.381 4.360 4.740 0.001 0.000 0.151 138 N C 1.234 176.229 175.510 -0.859 0.000 0.464 138 N CA 2.430 55.175 53.050 -0.508 0.000 1.302 138 N CB -0.730 37.409 38.487 -0.580 0.000 1.343 138 N HN 0.619 nan 8.380 nan 0.000 0.418 139 I N 0.057 119.978 120.570 -1.081 0.000 2.300 139 I HA -0.231 3.940 4.170 0.001 0.000 0.252 139 I C 1.461 177.184 176.117 -0.657 0.000 1.119 139 I CA 1.697 62.421 61.300 -0.961 0.000 1.384 139 I CB -0.258 37.017 38.000 -1.208 0.000 1.062 139 I HN 0.413 nan 8.210 nan 0.000 0.426 140 W N 0.461 121.653 121.300 -0.179 0.000 3.330 140 W HA 0.154 4.814 4.660 -0.000 0.000 0.348 140 W C 1.466 177.953 176.519 -0.053 0.000 1.205 140 W CA -0.467 56.823 57.345 -0.091 0.000 1.841 140 W CB -0.206 29.202 29.460 -0.087 0.000 1.084 140 W HN 0.007 nan 8.180 nan 0.000 0.665 141 S N 0.000 115.760 115.700 0.100 0.000 2.498 141 S HA 0.000 4.470 4.470 0.001 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 0.089 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517