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 2z4m_1_J DATA FIRST_RESID 5 DATA SEQUENCE RIRIRLKAFD HRLIDQATAE IVETAKRTGA QVRGPIPLPT RKERFTVLIS DATA SEQUENCE PHVNKDARDQ YEIRTHLRLV DIVEPTEKTV DALMRLDLAA GVDVQISL 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 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.302 176.300 0.004 0.000 0.893 5 R CA 0.000 56.102 56.100 0.004 0.000 0.921 5 R CB 0.000 30.302 30.300 0.003 0.000 0.687 6 I N 2.298 122.871 120.570 0.004 0.000 2.439 6 I HA 0.458 4.628 4.170 0.000 0.000 0.285 6 I C -0.184 175.937 176.117 0.005 0.000 1.021 6 I CA -1.070 60.233 61.300 0.004 0.000 1.091 6 I CB 1.902 39.904 38.000 0.003 0.000 1.242 6 I HN 0.044 nan 8.210 nan 0.000 0.439 7 R N 5.400 125.904 120.500 0.006 0.000 2.490 7 R HA 0.529 4.869 4.340 0.000 0.000 0.278 7 R C -0.916 175.388 176.300 0.008 0.000 1.069 7 R CA -0.532 55.572 56.100 0.008 0.000 1.080 7 R CB 1.060 31.365 30.300 0.009 0.000 1.030 7 R HN 0.423 nan 8.270 nan 0.000 0.491 8 I N 3.155 123.731 120.570 0.010 0.000 2.555 8 I HA 0.183 4.353 4.170 0.000 0.000 0.275 8 I C -0.111 176.014 176.117 0.013 0.000 1.082 8 I CA -0.284 61.022 61.300 0.009 0.000 1.167 8 I CB 0.890 38.895 38.000 0.008 0.000 1.312 8 I HN 0.200 nan 8.210 nan 0.000 0.493 9 R N 5.825 126.333 120.500 0.013 0.000 2.402 9 R HA 0.319 4.659 4.340 0.000 0.000 0.331 9 R C -0.612 175.699 176.300 0.019 0.000 1.040 9 R CA -0.049 56.062 56.100 0.018 0.000 0.980 9 R CB 0.199 30.509 30.300 0.017 0.000 0.967 9 R HN 0.512 nan 8.270 nan 0.000 0.440 10 L N 4.097 125.336 121.223 0.026 0.000 2.295 10 L HA 0.407 4.747 4.340 0.000 0.000 0.285 10 L C 0.331 177.228 176.870 0.045 0.000 1.035 10 L CA -0.341 54.517 54.840 0.029 0.000 0.806 10 L CB 1.221 43.299 42.059 0.031 0.000 1.214 10 L HN 0.282 nan 8.230 nan 0.000 0.426 11 K N 3.501 123.924 120.400 0.038 0.000 2.541 11 K HA 0.784 5.104 4.320 0.000 0.000 0.250 11 K C -1.150 175.476 176.600 0.044 0.000 0.950 11 K CA -0.485 55.838 56.287 0.060 0.000 0.805 11 K CB 2.677 35.206 32.500 0.049 0.000 1.166 11 K HN 0.654 nan 8.250 nan 0.000 0.430 12 A N 2.352 125.244 122.820 0.119 0.000 2.524 12 A HA 0.705 5.025 4.320 0.000 0.000 0.286 12 A C -0.456 177.350 177.584 0.371 0.000 1.203 12 A CA -0.704 51.403 52.037 0.117 0.000 0.736 12 A CB 0.678 19.747 19.000 0.115 0.000 1.322 12 A HN 0.718 nan 8.150 nan 0.000 0.424 13 F N -0.212 119.815 119.950 0.129 0.000 2.559 13 F HA 0.105 4.632 4.527 -0.000 0.000 0.286 13 F C 0.131 176.117 175.800 0.309 0.000 1.108 13 F CA -0.067 58.017 58.000 0.140 0.000 1.436 13 F CB 0.577 39.622 39.000 0.074 0.000 1.130 13 F HN 0.607 nan 8.300 nan 0.000 0.584 14 D N -0.107 120.567 120.400 0.456 0.000 2.408 14 D HA 0.048 4.688 4.640 0.000 0.000 0.243 14 D C 0.812 177.133 176.300 0.035 0.000 1.075 14 D CA -0.301 53.880 54.000 0.301 0.000 0.832 14 D CB 0.702 41.590 40.800 0.148 0.000 1.162 14 D HN 0.312 nan 8.370 nan 0.000 0.515 15 H N 2.667 121.440 119.070 -0.495 0.000 2.431 15 H HA -0.199 4.357 4.556 0.000 0.000 0.297 15 H C 1.388 176.594 175.328 -0.203 0.000 1.115 15 H CA 1.103 56.800 56.048 -0.586 0.000 1.277 15 H CB 0.033 29.346 29.762 -0.749 0.000 1.372 15 H HN 0.415 nan 8.280 nan 0.000 0.516 16 R N 0.543 120.494 120.500 -0.916 0.000 2.083 16 R HA -0.082 4.258 4.340 0.000 0.000 0.237 16 R C 2.840 178.985 176.300 -0.259 0.000 1.137 16 R CA 1.478 57.206 56.100 -0.619 0.000 0.951 16 R CB -0.206 29.831 30.300 -0.439 0.000 0.851 16 R HN 0.397 nan 8.270 nan 0.000 0.434 17 L N 0.343 121.469 121.223 -0.161 0.000 1.988 17 L HA -0.193 4.147 4.340 0.000 0.000 0.207 17 L C 2.465 179.305 176.870 -0.050 0.000 1.071 17 L CA 1.117 55.913 54.840 -0.074 0.000 0.744 17 L CB -0.345 41.697 42.059 -0.029 0.000 0.893 17 L HN 0.228 nan 8.230 nan 0.000 0.433 18 I N 0.569 121.125 120.570 -0.024 0.000 2.236 18 I HA -0.392 3.778 4.170 0.000 0.000 0.249 18 I C 1.861 177.974 176.117 -0.005 0.000 1.102 18 I CA 1.806 63.112 61.300 0.011 0.000 1.365 18 I CB -0.343 37.698 38.000 0.068 0.000 1.051 18 I HN 0.359 nan 8.210 nan 0.000 0.420 19 D N -0.303 120.076 120.400 -0.034 0.000 2.123 19 D HA -0.167 4.473 4.640 0.000 0.000 0.200 19 D C 2.194 178.480 176.300 -0.023 0.000 0.976 19 D CA 1.080 55.066 54.000 -0.023 0.000 0.831 19 D CB -0.305 40.476 40.800 -0.032 0.000 0.974 19 D HN 0.522 nan 8.370 nan 0.000 0.469 20 Q N 0.418 120.195 119.800 -0.038 0.000 2.084 20 Q HA -0.064 4.276 4.340 0.000 0.000 0.202 20 Q C 2.217 178.206 176.000 -0.018 0.000 0.978 20 Q CA 1.429 57.215 55.803 -0.029 0.000 0.844 20 Q CB -0.108 28.608 28.738 -0.037 0.000 0.898 20 Q HN 0.214 nan 8.270 nan 0.000 0.426 21 A N 0.456 123.266 122.820 -0.016 0.000 1.898 21 A HA -0.166 4.154 4.320 0.000 0.000 0.216 21 A C 2.244 179.826 177.584 -0.004 0.000 1.181 21 A CA 1.822 53.853 52.037 -0.010 0.000 0.620 21 A CB -0.844 18.151 19.000 -0.008 0.000 0.819 21 A HN 0.312 nan 8.150 nan 0.000 0.442 22 T N 0.442 114.996 114.554 0.000 0.000 2.643 22 T HA -0.044 4.306 4.350 0.000 0.000 0.264 22 T C 2.284 176.986 174.700 0.003 0.000 1.045 22 T CA 1.796 63.900 62.100 0.006 0.000 1.155 22 T CB -0.596 68.279 68.868 0.012 0.000 0.863 22 T HN 0.600 nan 8.240 nan 0.000 0.420 23 A N 1.321 124.141 122.820 -0.000 0.000 1.917 23 A HA -0.208 4.112 4.320 0.000 0.000 0.219 23 A C 2.223 179.806 177.584 -0.002 0.000 1.182 23 A CA 2.177 54.214 52.037 -0.001 0.000 0.633 23 A CB -0.718 18.280 19.000 -0.004 0.000 0.819 23 A HN 0.665 nan 8.150 nan 0.000 0.448 24 E N -0.268 119.930 120.200 -0.004 0.000 2.077 24 E HA -0.169 4.181 4.350 0.000 0.000 0.193 24 E C 1.897 178.495 176.600 -0.003 0.000 0.989 24 E CA 1.225 57.622 56.400 -0.005 0.000 0.800 24 E CB -0.244 29.451 29.700 -0.007 0.000 0.746 24 E HN 0.662 nan 8.360 nan 0.000 0.452 25 I N 0.618 121.187 120.570 -0.002 0.000 2.099 25 I HA -0.307 3.863 4.170 0.000 0.000 0.239 25 I C 2.436 178.554 176.117 0.001 0.000 1.066 25 I CA 1.137 62.437 61.300 -0.000 0.000 1.324 25 I CB -0.283 37.718 38.000 0.002 0.000 1.037 25 I HN 0.077 nan 8.210 nan 0.000 0.401 26 V N 0.417 120.332 119.914 0.002 0.000 2.343 26 V HA -0.297 3.823 4.120 0.000 0.000 0.247 26 V C 2.433 178.528 176.094 0.001 0.000 1.051 26 V CA 2.029 64.331 62.300 0.003 0.000 1.036 26 V CB -0.825 31.001 31.823 0.004 0.000 0.654 26 V HN 0.490 nan 8.190 nan 0.000 0.451 27 E N 0.853 121.053 120.200 0.000 0.000 2.065 27 E HA -0.318 4.032 4.350 0.000 0.000 0.201 27 E C 2.333 178.932 176.600 -0.001 0.000 1.016 27 E CA 2.494 58.894 56.400 -0.000 0.000 0.818 27 E CB -0.173 29.526 29.700 -0.002 0.000 0.749 27 E HN 0.801 nan 8.360 nan 0.000 0.453 28 T N -1.761 112.793 114.554 -0.001 0.000 2.896 28 T HA 0.092 4.442 4.350 0.000 0.000 0.263 28 T C 2.022 176.722 174.700 -0.000 0.000 1.050 28 T CA 1.059 63.158 62.100 -0.001 0.000 1.140 28 T CB -0.288 68.579 68.868 -0.002 0.000 0.877 28 T HN 0.235 nan 8.240 nan 0.000 0.457 29 A N 2.458 125.279 122.820 0.000 0.000 1.948 29 A HA -0.135 4.185 4.320 0.000 0.000 0.220 29 A C 2.414 179.999 177.584 0.001 0.000 1.177 29 A CA 1.831 53.868 52.037 0.001 0.000 0.636 29 A CB -0.654 18.347 19.000 0.002 0.000 0.815 29 A HN 0.653 nan 8.150 nan 0.000 0.449 30 K N -0.460 119.940 120.400 0.001 0.000 2.057 30 K HA -0.118 4.202 4.320 0.000 0.000 0.206 30 K C 1.267 177.867 176.600 0.001 0.000 1.050 30 K CA 1.399 57.687 56.287 0.001 0.000 0.935 30 K CB -0.154 32.347 32.500 0.001 0.000 0.715 30 K HN 0.507 nan 8.250 nan 0.000 0.439 31 R N 0.691 121.191 120.500 0.000 0.000 2.788 31 R HA 0.048 4.388 4.340 0.000 0.000 0.264 31 R C 0.788 177.088 176.300 -0.000 0.000 1.267 31 R CA 0.402 56.502 56.100 0.000 0.000 1.213 31 R CB 0.151 30.450 30.300 -0.000 0.000 1.256 31 R HN -0.063 nan 8.270 nan 0.000 0.556 32 T N -1.238 113.316 114.554 0.000 0.000 3.475 32 T HA 0.328 4.678 4.350 0.000 0.000 0.310 32 T C 0.748 175.448 174.700 0.000 0.000 0.963 32 T CA 0.455 62.555 62.100 0.000 0.000 0.985 32 T CB 0.387 69.254 68.868 -0.000 0.000 1.198 32 T HN 0.517 nan 8.240 nan 0.000 0.508 33 G N 1.985 110.785 108.800 0.001 0.000 3.700 33 G HA2 0.041 4.001 3.960 0.000 0.000 0.211 33 G HA3 0.041 4.001 3.960 0.000 0.000 0.211 33 G C 0.644 175.544 174.900 0.001 0.000 1.777 33 G CA -0.086 45.015 45.100 0.001 0.000 1.460 33 G HN 1.247 nan 8.290 nan 0.000 0.615 34 A N 0.988 123.809 122.820 0.001 0.000 2.639 34 A HA 0.393 4.713 4.320 0.000 0.000 0.229 34 A C 1.452 179.037 177.584 0.002 0.000 1.062 34 A CA 2.153 54.191 52.037 0.002 0.000 0.761 34 A CB 0.007 19.008 19.000 0.002 0.000 0.988 34 A HN 1.720 nan 8.150 nan 0.000 0.510 35 Q N 0.571 120.373 119.800 0.003 0.000 2.378 35 Q HA 0.421 4.761 4.340 0.000 0.000 0.216 35 Q C -0.015 175.988 176.000 0.003 0.000 0.892 35 Q CA 0.374 56.179 55.803 0.003 0.000 0.931 35 Q CB -0.142 28.598 28.738 0.003 0.000 1.086 35 Q HN 1.087 nan 8.270 nan 0.000 0.528 36 V N 0.937 120.854 119.914 0.004 0.000 3.620 36 V HA -0.267 3.853 4.120 0.000 0.000 0.517 36 V C 0.705 176.802 176.094 0.005 0.000 0.682 36 V CA 0.812 63.115 62.300 0.005 0.000 2.072 36 V CB -0.608 31.218 31.823 0.005 0.000 2.489 36 V HN 0.529 nan 8.190 nan 0.000 0.513 37 R N 1.593 122.096 120.500 0.006 0.000 2.080 37 R HA 0.444 4.784 4.340 0.000 0.000 0.222 37 R C 0.722 177.027 176.300 0.008 0.000 1.107 37 R CA 2.136 58.240 56.100 0.007 0.000 0.980 37 R CB 0.064 30.369 30.300 0.008 0.000 0.879 37 R HN 2.504 nan 8.270 nan 0.000 0.439 38 G N -0.701 108.105 108.800 0.009 0.000 2.307 38 G HA2 0.015 3.975 3.960 0.000 0.000 0.348 38 G HA3 0.015 3.975 3.960 0.000 0.000 0.348 38 G C -2.876 172.031 174.900 0.012 0.000 1.603 38 G CA -0.651 44.455 45.100 0.010 0.000 0.961 38 G HN 0.009 nan 8.290 nan 0.000 0.686 39 P HA 0.254 nan 4.420 nan 0.000 0.249 39 P C 0.467 177.779 177.300 0.020 0.000 1.737 39 P CA -0.003 63.107 63.100 0.017 0.000 1.128 39 P CB -0.353 31.357 31.700 0.016 0.000 1.942 40 I N 5.062 125.645 120.570 0.021 0.000 2.588 40 I HA 0.062 4.232 4.170 0.000 0.000 0.283 40 I C -0.553 175.583 176.117 0.031 0.000 1.119 40 I CA -1.937 59.377 61.300 0.023 0.000 1.419 40 I CB 0.697 38.709 38.000 0.021 0.000 1.394 40 I HN 0.105 nan 8.210 nan 0.000 0.562 41 P HA -0.003 nan 4.420 nan 0.000 0.215 41 P C 0.052 177.383 177.300 0.051 0.000 1.160 41 P CA 0.470 63.598 63.100 0.047 0.000 0.869 41 P CB 0.541 32.267 31.700 0.043 0.000 0.782 42 L N -1.217 120.030 121.223 0.039 0.000 0.588 42 L HA -0.097 4.243 4.340 0.000 0.000 0.356 42 L C -2.257 174.637 176.870 0.039 0.000 1.005 42 L CA 0.012 54.874 54.840 0.035 0.000 1.223 42 L CB -2.186 39.895 42.059 0.036 0.000 0.021 42 L HN 0.188 nan 8.230 nan 0.000 0.093 43 P HA 0.063 nan 4.420 nan 0.000 0.263 43 P C -0.543 176.772 177.300 0.025 0.000 1.195 43 P CA 0.043 63.157 63.100 0.023 0.000 0.762 43 P CB 0.364 32.072 31.700 0.013 0.000 0.799 44 T N 5.357 119.926 114.554 0.024 0.000 2.723 44 T HA 0.175 4.525 4.350 0.000 0.000 0.297 44 T C 0.685 175.367 174.700 -0.030 0.000 0.925 44 T CA -0.436 61.665 62.100 0.002 0.000 1.030 44 T CB 0.050 68.917 68.868 -0.001 0.000 0.905 44 T HN 0.199 nan 8.240 nan 0.000 0.502 45 R N 3.635 124.118 120.500 -0.027 0.000 2.442 45 R HA 0.169 4.509 4.340 0.000 0.000 0.291 45 R C 0.421 176.684 176.300 -0.062 0.000 1.069 45 R CA -0.045 56.036 56.100 -0.032 0.000 1.022 45 R CB 0.529 30.822 30.300 -0.011 0.000 0.976 45 R HN 0.663 nan 8.270 nan 0.000 0.443 46 K N 1.335 121.697 120.400 -0.063 0.000 2.621 46 K HA 0.313 4.633 4.320 0.000 0.000 0.233 46 K C -0.920 175.636 176.600 -0.073 0.000 0.972 46 K CA -0.750 55.492 56.287 -0.075 0.000 0.988 46 K CB 1.389 33.848 32.500 -0.069 0.000 1.187 46 K HN 0.195 nan 8.250 nan 0.000 0.471 47 E N 2.744 122.904 120.200 -0.067 0.000 2.299 47 E HA 0.127 4.477 4.350 0.000 0.000 0.272 47 E C -0.504 175.993 176.600 -0.172 0.000 1.043 47 E CA 0.014 56.327 56.400 -0.144 0.000 0.895 47 E CB 0.710 30.358 29.700 -0.087 0.000 1.011 47 E HN 0.347 nan 8.360 nan 0.000 0.432 48 R N 2.294 122.604 120.500 -0.316 0.000 2.596 48 R HA 0.551 4.891 4.340 0.000 0.000 0.267 48 R C -0.636 175.349 176.300 -0.525 0.000 1.026 48 R CA -0.668 55.309 56.100 -0.206 0.000 1.087 48 R CB 0.954 31.177 30.300 -0.128 0.000 1.132 48 R HN 0.394 nan 8.270 nan 0.000 0.531 49 F N -0.375 119.575 119.950 -0.000 0.000 2.671 49 F HA 0.237 4.764 4.527 0.000 0.000 0.332 49 F C -0.264 175.486 175.800 -0.085 0.000 1.189 49 F CA -0.565 57.436 58.000 0.002 0.000 0.988 49 F CB 2.289 41.344 39.000 0.092 0.000 1.258 49 F HN 0.242 nan 8.300 nan 0.000 0.471 50 T N 3.479 118.049 114.554 0.027 0.000 2.771 50 T HA 0.684 5.034 4.350 0.000 0.000 0.281 50 T C -1.126 173.556 174.700 -0.029 0.000 0.982 50 T CA -0.595 61.469 62.100 -0.060 0.000 0.978 50 T CB 1.588 70.418 68.868 -0.064 0.000 0.930 50 T HN 0.449 nan 8.240 nan 0.000 0.447 51 V N 5.028 124.894 119.914 -0.081 0.000 2.969 51 V HA 0.463 4.583 4.120 0.000 0.000 0.304 51 V C -0.969 175.100 176.094 -0.042 0.000 1.192 51 V CA -1.072 61.213 62.300 -0.025 0.000 0.962 51 V CB 1.859 33.708 31.823 0.042 0.000 1.045 51 V HN 0.845 nan 8.190 nan 0.000 0.428 52 L N 5.562 126.776 121.223 -0.015 0.000 2.578 52 L HA 0.084 4.424 4.340 0.000 0.000 0.279 52 L C 1.267 178.140 176.870 0.005 0.000 1.227 52 L CA 1.115 55.949 54.840 -0.010 0.000 0.900 52 L CB 0.530 42.588 42.059 -0.001 0.000 1.144 52 L HN 0.782 nan 8.230 nan 0.000 0.496 53 I N 1.022 121.594 120.570 0.003 0.000 2.512 53 I HA -0.014 4.156 4.170 0.000 0.000 0.247 53 I C 1.399 177.536 176.117 0.034 0.000 1.094 53 I CA 0.351 61.666 61.300 0.025 0.000 1.427 53 I CB 0.530 38.541 38.000 0.017 0.000 1.149 53 I HN 0.624 nan 8.210 nan 0.000 0.438 54 S N 2.659 118.376 115.700 0.027 0.000 2.565 54 S HA 0.298 4.768 4.470 0.000 0.000 0.276 54 S C -2.218 172.409 174.600 0.045 0.000 1.326 54 S CA -1.325 56.897 58.200 0.035 0.000 1.045 54 S CB 0.447 63.666 63.200 0.033 0.000 0.918 54 S HN 0.213 nan 8.310 nan 0.000 0.505 55 P HA 0.259 nan 4.420 nan 0.000 0.285 55 P C -0.771 176.617 177.300 0.147 0.000 1.259 55 P CA 0.150 63.297 63.100 0.078 0.000 0.794 55 P CB 0.103 31.846 31.700 0.073 0.000 0.940 56 H N -0.189 118.885 119.070 0.007 0.000 4.280 56 H HA -0.172 4.384 4.556 0.000 0.000 0.273 56 H C 0.552 175.883 175.328 0.004 0.000 0.628 56 H CA 0.907 56.959 56.048 0.006 0.000 0.758 56 H CB -0.486 29.279 29.762 0.005 0.000 1.166 56 H HN 0.427 nan 8.280 nan 0.000 0.310 57 V N 3.710 123.651 119.914 0.045 0.000 2.083 57 V HA -0.455 3.665 4.120 0.000 0.000 0.189 57 V C 0.442 176.561 176.094 0.043 0.000 2.191 57 V CA 1.636 63.972 62.300 0.060 0.000 2.383 57 V CB -0.246 31.655 31.823 0.130 0.000 1.198 57 V HN 1.496 nan 8.190 nan 0.000 0.366 58 N N -0.725 117.997 118.700 0.036 0.000 2.663 58 N HA -0.198 4.542 4.740 0.000 0.000 0.263 58 N C 0.521 176.036 175.510 0.009 0.000 1.109 58 N CA 1.324 54.388 53.050 0.022 0.000 0.701 58 N CB -0.862 37.642 38.487 0.028 0.000 0.879 58 N HN 0.970 nan 8.380 nan 0.000 0.550 59 K N -1.329 119.073 120.400 0.002 0.000 2.296 59 K HA 0.034 4.354 4.320 0.000 0.000 0.200 59 K C 0.719 177.314 176.600 -0.008 0.000 1.048 59 K CA 0.927 57.211 56.287 -0.006 0.000 0.966 59 K CB 0.296 32.791 32.500 -0.009 0.000 0.754 59 K HN -0.022 nan 8.250 nan 0.000 0.466 60 D N 0.453 120.850 120.400 -0.005 0.000 2.324 60 D HA 0.176 4.816 4.640 0.000 0.000 0.235 60 D C 0.891 177.185 176.300 -0.009 0.000 1.095 60 D CA 0.337 54.332 54.000 -0.008 0.000 0.871 60 D CB 0.580 41.377 40.800 -0.005 0.000 0.906 60 D HN 0.432 nan 8.370 nan 0.000 0.522 61 A N 0.188 123.002 122.820 -0.009 0.000 2.179 61 A HA 0.238 4.558 4.320 0.000 0.000 0.224 61 A C 0.777 178.346 177.584 -0.024 0.000 1.759 61 A CA 0.298 52.329 52.037 -0.010 0.000 0.688 61 A CB 0.281 19.281 19.000 -0.001 0.000 1.342 61 A HN 0.111 nan 8.150 nan 0.000 0.543 62 R N -1.049 119.435 120.500 -0.027 0.000 3.672 62 R HA -0.156 4.184 4.340 0.000 0.000 0.560 62 R C -1.414 174.836 176.300 -0.084 0.000 0.241 62 R CA 1.233 57.302 56.100 -0.051 0.000 1.736 62 R CB -1.386 28.882 30.300 -0.054 0.000 0.986 62 R HN 0.686 nan 8.270 nan 0.000 0.574 63 D N 0.058 120.362 120.400 -0.160 0.000 2.769 63 D HA 0.238 4.878 4.640 0.000 0.000 0.219 63 D C -1.449 174.560 176.300 -0.484 0.000 1.245 63 D CA -0.384 53.448 54.000 -0.279 0.000 0.801 63 D CB 1.198 41.834 40.800 -0.274 0.000 1.598 63 D HN 0.327 nan 8.370 nan 0.000 0.485 64 Q N 2.039 121.572 119.800 -0.444 0.000 2.331 64 Q HA 0.578 4.918 4.340 0.000 0.000 0.267 64 Q C -0.867 174.937 176.000 -0.326 0.000 1.006 64 Q CA -0.767 54.818 55.803 -0.364 0.000 0.818 64 Q CB 2.297 30.950 28.738 -0.142 0.000 1.276 64 Q HN 0.441 nan 8.270 nan 0.000 0.450 65 Y N 0.141 120.502 120.300 0.102 0.000 2.659 65 Y HA 0.563 5.113 4.550 0.000 0.000 0.333 65 Y C 0.061 176.064 175.900 0.172 0.000 1.064 65 Y CA -1.175 56.983 58.100 0.097 0.000 1.141 65 Y CB 2.158 40.651 38.460 0.053 0.000 1.316 65 Y HN 0.635 nan 8.280 nan 0.000 0.509 66 E N 0.093 120.482 120.200 0.315 0.000 2.390 66 E HA 0.510 4.860 4.350 0.000 0.000 0.280 66 E C -2.167 174.503 176.600 0.116 0.000 0.992 66 E CA -0.770 55.773 56.400 0.239 0.000 0.790 66 E CB 1.975 31.737 29.700 0.103 0.000 1.248 66 E HN 0.593 nan 8.360 nan 0.000 0.447 67 I N 2.279 122.902 120.570 0.089 0.000 2.382 67 I HA 0.354 4.524 4.170 0.000 0.000 0.285 67 I C -0.266 175.732 176.117 -0.197 0.000 1.007 67 I CA -0.743 60.477 61.300 -0.133 0.000 1.142 67 I CB 1.277 39.192 38.000 -0.142 0.000 1.289 67 I HN 0.343 nan 8.210 nan 0.000 0.453 68 R N 4.542 124.891 120.500 -0.252 0.000 2.230 68 R HA 0.336 4.676 4.340 0.000 0.000 0.337 68 R C -0.651 175.404 176.300 -0.408 0.000 1.063 68 R CA -0.340 55.585 56.100 -0.293 0.000 0.935 68 R CB 0.793 30.951 30.300 -0.236 0.000 1.121 68 R HN 0.444 nan 8.270 nan 0.000 0.486 69 T N 4.022 118.406 114.554 -0.282 0.000 2.781 69 T HA 0.202 4.552 4.350 0.000 0.000 0.305 69 T C -0.057 174.571 174.700 -0.119 0.000 1.001 69 T CA -0.666 61.398 62.100 -0.061 0.000 0.950 69 T CB 0.262 69.196 68.868 0.111 0.000 0.955 69 T HN 0.366 nan 8.240 nan 0.000 0.471 70 H N 3.294 122.457 119.070 0.156 0.000 2.562 70 H HA 0.601 5.157 4.556 0.000 0.000 0.352 70 H C 0.312 175.701 175.328 0.101 0.000 1.125 70 H CA -0.547 55.570 56.048 0.116 0.000 1.379 70 H CB 1.428 31.270 29.762 0.133 0.000 1.464 70 H HN 0.564 nan 8.280 nan 0.000 0.563 71 L N -0.210 121.127 121.223 0.189 0.000 2.341 71 L HA 0.789 5.129 4.340 0.000 0.000 0.254 71 L C -1.029 175.898 176.870 0.096 0.000 1.040 71 L CA -1.224 53.688 54.840 0.120 0.000 0.837 71 L CB 2.574 44.684 42.059 0.084 0.000 1.425 71 L HN 0.326 nan 8.230 nan 0.000 0.414 72 R N 1.165 121.705 120.500 0.068 0.000 2.740 72 R HA 0.452 4.792 4.340 0.000 0.000 0.273 72 R C -0.172 176.151 176.300 0.037 0.000 0.998 72 R CA -0.742 55.389 56.100 0.051 0.000 0.900 72 R CB 2.074 32.401 30.300 0.044 0.000 1.223 72 R HN 0.767 nan 8.270 nan 0.000 0.466 73 L N 1.175 122.416 121.223 0.030 0.000 2.265 73 L HA 0.066 4.406 4.340 0.000 0.000 0.195 73 L C 1.016 177.897 176.870 0.018 0.000 1.083 73 L CA 1.500 56.354 54.840 0.023 0.000 0.798 73 L CB -0.297 41.774 42.059 0.021 0.000 0.989 73 L HN 0.547 nan 8.230 nan 0.000 0.472 74 V N -0.434 119.490 119.914 0.017 0.000 0.677 74 V HA -0.373 3.747 4.120 0.000 0.000 0.092 74 V C 0.392 176.492 176.094 0.011 0.000 0.999 74 V CA 1.593 63.901 62.300 0.013 0.000 3.144 74 V CB -1.499 30.331 31.823 0.012 0.000 0.313 74 V HN 0.771 nan 8.190 nan 0.000 0.280 75 D N 0.788 121.194 120.400 0.010 0.000 4.733 75 D HA -0.147 4.493 4.640 0.000 0.000 0.239 75 D C -0.642 175.662 176.300 0.007 0.000 1.075 75 D CA 1.105 55.110 54.000 0.008 0.000 1.258 75 D CB -0.512 40.293 40.800 0.009 0.000 0.761 75 D HN 1.419 nan 8.370 nan 0.000 0.378 76 I N 0.533 121.106 120.570 0.006 0.000 2.371 76 I HA 0.496 4.666 4.170 0.000 0.000 0.290 76 I C 0.490 176.610 176.117 0.004 0.000 1.028 76 I CA -0.789 60.513 61.300 0.005 0.000 1.345 76 I CB 1.269 39.271 38.000 0.004 0.000 1.407 76 I HN 0.067 nan 8.210 nan 0.000 0.501 77 V N 4.377 124.293 119.914 0.004 0.000 2.904 77 V HA 0.276 4.396 4.120 0.000 0.000 0.305 77 V C 0.236 176.332 176.094 0.003 0.000 1.067 77 V CA -0.764 61.538 62.300 0.004 0.000 1.044 77 V CB 0.447 32.272 31.823 0.004 0.000 1.050 77 V HN 0.958 nan 8.190 nan 0.000 0.475 78 E N 1.159 121.361 120.200 0.003 0.000 2.513 78 E HA -0.151 4.199 4.350 0.000 0.000 0.156 78 E C -2.344 174.257 176.600 0.002 0.000 1.740 78 E CA 0.121 56.522 56.400 0.002 0.000 0.646 78 E CB -1.331 28.370 29.700 0.002 0.000 1.080 78 E HN 0.653 nan 8.360 nan 0.000 0.345 79 P HA 0.024 nan 4.420 nan 0.000 0.270 79 P C -0.308 176.993 177.300 0.001 0.000 1.223 79 P CA -0.017 63.084 63.100 0.002 0.000 0.785 79 P CB 1.031 32.732 31.700 0.002 0.000 0.923 80 T N 0.684 115.238 114.554 0.001 0.000 2.893 80 T HA 0.094 4.444 4.350 0.000 0.000 0.293 80 T C 1.030 175.730 174.700 0.000 0.000 1.027 80 T CA -0.451 61.649 62.100 0.001 0.000 0.988 80 T CB 1.887 70.756 68.868 0.001 0.000 1.043 80 T HN 0.487 nan 8.240 nan 0.000 0.461 81 E N 2.664 122.864 120.200 0.000 0.000 2.097 81 E HA -0.260 4.090 4.350 0.000 0.000 0.196 81 E C 1.588 178.188 176.600 -0.000 0.000 1.000 81 E CA 1.913 58.313 56.400 0.000 0.000 0.804 81 E CB 0.022 29.722 29.700 0.000 0.000 0.740 81 E HN 0.778 nan 8.360 nan 0.000 0.454 82 K N -0.525 119.875 120.400 -0.000 0.000 2.116 82 K HA 0.036 4.356 4.320 0.000 0.000 0.203 82 K C 2.275 178.875 176.600 -0.001 0.000 1.052 82 K CA 1.417 57.703 56.287 -0.000 0.000 0.952 82 K CB -0.513 31.987 32.500 -0.001 0.000 0.729 82 K HN -0.095 nan 8.250 nan 0.000 0.446 83 T N 1.860 116.414 114.554 -0.000 0.000 2.699 83 T HA -0.153 4.197 4.350 0.000 0.000 0.268 83 T C 2.061 176.761 174.700 -0.000 0.000 1.036 83 T CA 1.835 63.935 62.100 -0.000 0.000 1.147 83 T CB -0.463 68.405 68.868 0.000 0.000 0.862 83 T HN 0.080 nan 8.240 nan 0.000 0.446 84 V N 3.305 123.219 119.914 -0.000 0.000 2.214 84 V HA -0.213 3.907 4.120 0.000 0.000 0.245 84 V C 2.312 178.406 176.094 -0.001 0.000 1.047 84 V CA 2.119 64.418 62.300 -0.000 0.000 0.998 84 V CB -0.843 30.980 31.823 -0.000 0.000 0.633 84 V HN 0.651 nan 8.190 nan 0.000 0.446 85 D N 1.091 121.490 120.400 -0.001 0.000 2.392 85 D HA -0.017 4.623 4.640 0.000 0.000 0.228 85 D C 1.717 178.016 176.300 -0.002 0.000 1.003 85 D CA 1.085 55.084 54.000 -0.002 0.000 0.917 85 D CB -0.019 40.780 40.800 -0.002 0.000 0.890 85 D HN 0.510 nan 8.370 nan 0.000 0.532 86 A N 0.357 123.176 122.820 -0.002 0.000 2.208 86 A HA 0.054 4.374 4.320 0.000 0.000 0.209 86 A C 1.787 179.370 177.584 -0.002 0.000 1.161 86 A CA 0.267 52.303 52.037 -0.002 0.000 0.782 86 A CB -0.078 18.922 19.000 -0.001 0.000 0.816 86 A HN 0.126 nan 8.150 nan 0.000 0.477 87 L N -2.308 118.914 121.223 -0.002 0.000 2.575 87 L HA 0.257 4.597 4.340 0.000 0.000 0.228 87 L C 1.891 178.759 176.870 -0.004 0.000 1.075 87 L CA 0.791 55.630 54.840 -0.003 0.000 0.867 87 L CB -1.363 40.694 42.059 -0.003 0.000 1.097 87 L HN 0.251 nan 8.230 nan 0.000 0.485 88 M N -0.443 119.155 119.600 -0.004 0.000 2.374 88 M HA -0.085 4.395 4.480 0.000 0.000 0.264 88 M C 1.979 178.276 176.300 -0.005 0.000 1.067 88 M CA 1.307 56.604 55.300 -0.004 0.000 1.103 88 M CB -0.373 32.224 32.600 -0.004 0.000 1.402 88 M HN -0.033 nan 8.290 nan 0.000 0.444 89 R N -0.535 119.963 120.500 -0.004 0.000 2.297 89 R HA 0.298 4.638 4.340 0.000 0.000 0.197 89 R C -0.462 175.835 176.300 -0.005 0.000 0.943 89 R CA 0.368 56.465 56.100 -0.005 0.000 1.038 89 R CB 0.255 30.552 30.300 -0.004 0.000 0.957 89 R HN 0.227 nan 8.270 nan 0.000 0.484 90 L N 1.348 122.568 121.223 -0.006 0.000 2.514 90 L HA 0.349 4.689 4.340 0.000 0.000 0.257 90 L C -2.131 174.735 176.870 -0.007 0.000 1.101 90 L CA -0.442 54.394 54.840 -0.007 0.000 0.911 90 L CB 1.281 43.337 42.059 -0.006 0.000 1.162 90 L HN 0.057 nan 8.230 nan 0.000 0.477 91 D N 5.379 125.773 120.400 -0.009 0.000 2.312 91 D HA 0.390 5.030 4.640 0.000 0.000 0.229 91 D C -0.788 175.504 176.300 -0.013 0.000 1.337 91 D CA -0.518 53.476 54.000 -0.011 0.000 0.964 91 D CB 0.684 41.478 40.800 -0.010 0.000 1.456 91 D HN 0.242 nan 8.370 nan 0.000 0.547 92 L N -1.627 119.587 121.223 -0.015 0.000 2.833 92 L HA 1.009 5.349 4.340 0.000 0.000 0.241 92 L C -0.058 176.799 176.870 -0.022 0.000 1.584 92 L CA -1.097 53.732 54.840 -0.018 0.000 1.637 92 L CB -0.602 41.447 42.059 -0.016 0.000 1.875 92 L HN 0.853 nan 8.230 nan 0.000 0.540 93 A N -0.273 122.533 122.820 -0.023 0.000 1.677 93 A HA 0.127 4.447 4.320 0.000 0.000 0.219 93 A C 1.012 178.573 177.584 -0.037 0.000 1.295 93 A CA 0.606 52.626 52.037 -0.028 0.000 0.647 93 A CB -1.718 17.266 19.000 -0.026 0.000 1.201 93 A HN 1.752 nan 8.150 nan 0.000 0.214 94 A N 1.987 124.784 122.820 -0.039 0.000 2.168 94 A HA 0.336 4.656 4.320 0.000 0.000 0.215 94 A C 2.255 179.793 177.584 -0.075 0.000 1.152 94 A CA 2.121 54.127 52.037 -0.051 0.000 0.716 94 A CB -0.463 18.512 19.000 -0.043 0.000 0.794 94 A HN 2.298 nan 8.150 nan 0.000 0.465 95 G N -0.448 108.311 108.800 -0.068 0.000 2.551 95 G HA2 0.266 4.226 3.960 0.000 0.000 0.216 95 G HA3 0.266 4.226 3.960 0.000 0.000 0.216 95 G C 0.817 175.646 174.900 -0.117 0.000 1.137 95 G CA 0.959 46.004 45.100 -0.092 0.000 0.798 95 G HN 0.752 nan 8.290 nan 0.000 0.536 96 V N -2.784 117.083 119.914 -0.079 0.000 3.302 96 V HA 0.698 4.818 4.120 0.000 0.000 0.316 96 V C -0.822 175.228 176.094 -0.074 0.000 1.111 96 V CA -1.208 61.054 62.300 -0.063 0.000 1.029 96 V CB 2.029 33.836 31.823 -0.028 0.000 1.170 96 V HN 0.059 nan 8.190 nan 0.000 0.452 97 D N -0.518 119.853 120.400 -0.048 0.000 2.753 97 D HA 0.538 5.178 4.640 0.000 0.000 0.224 97 D C -1.547 174.743 176.300 -0.017 0.000 1.213 97 D CA -0.178 53.797 54.000 -0.042 0.000 0.833 97 D CB 2.670 43.437 40.800 -0.054 0.000 1.607 97 D HN 0.941 nan 8.370 nan 0.000 0.463 98 V N 0.506 120.412 119.914 -0.014 0.000 2.823 98 V HA 0.659 4.779 4.120 0.000 0.000 0.312 98 V C -0.671 175.421 176.094 -0.002 0.000 1.072 98 V CA -0.635 61.662 62.300 -0.005 0.000 0.937 98 V CB 1.770 33.590 31.823 -0.005 0.000 1.013 98 V HN 0.652 nan 8.190 nan 0.000 0.430 99 Q N 3.997 123.799 119.800 0.003 0.000 3.180 99 Q HA 0.396 4.736 4.340 0.000 0.000 0.317 99 Q C -0.464 175.540 176.000 0.005 0.000 0.824 99 Q CA -0.507 55.298 55.803 0.004 0.000 0.926 99 Q CB 0.916 29.659 28.738 0.008 0.000 1.487 99 Q HN 0.993 nan 8.270 nan 0.000 0.389 100 I N -0.447 120.125 120.570 0.004 0.000 2.664 100 I HA 0.194 4.364 4.170 0.000 0.000 0.284 100 I C -0.157 175.963 176.117 0.004 0.000 1.154 100 I CA 0.251 61.554 61.300 0.004 0.000 1.402 100 I CB 0.434 38.436 38.000 0.003 0.000 1.395 100 I HN 0.115 nan 8.210 nan 0.000 0.545 101 S N 5.991 121.694 115.700 0.005 0.000 2.795 101 S HA 0.716 5.186 4.470 0.000 0.000 0.308 101 S C 0.028 174.631 174.600 0.005 0.000 1.098 101 S CA -0.953 57.250 58.200 0.005 0.000 0.934 101 S CB 1.452 64.655 63.200 0.006 0.000 1.300 101 S HN 0.540 nan 8.310 nan 0.000 0.566 102 L N 0.000 121.226 121.223 0.005 0.000 2.949 102 L HA 0.000 4.340 4.340 0.000 0.000 0.249 102 L CA 0.000 54.843 54.840 0.004 0.000 0.813 102 L CB 0.000 42.061 42.059 0.004 0.000 0.961 102 L HN 0.000 nan 8.230 nan 0.000 0.502