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 3ofa_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 0.000 176.300 176.300 0.000 0.000 0.893 5 R CA 0.000 56.100 56.100 0.001 0.000 0.921 5 R CB 0.000 30.300 30.300 0.000 0.000 0.687 6 I N 2.612 123.182 120.570 0.000 0.000 2.405 6 I HA 0.511 4.681 4.170 -0.000 0.000 0.280 6 I C -0.514 175.603 176.117 -0.000 0.000 1.027 6 I CA -0.656 60.644 61.300 -0.000 0.000 1.161 6 I CB 1.651 39.650 38.000 -0.001 0.000 1.300 6 I HN 0.052 nan 8.210 nan 0.000 0.463 7 R N 6.823 127.323 120.500 0.000 0.000 2.338 7 R HA 0.738 5.078 4.340 -0.000 0.000 0.317 7 R C -1.190 175.110 176.300 -0.000 0.000 0.968 7 R CA -0.360 55.740 56.100 0.001 0.000 0.849 7 R CB 1.047 31.348 30.300 0.001 0.000 1.128 7 R HN 0.628 nan 8.270 nan 0.000 0.448 8 I N 4.380 124.950 120.570 -0.000 0.000 2.439 8 I HA 0.407 4.577 4.170 -0.000 0.000 0.285 8 I C -0.203 175.913 176.117 -0.000 0.000 1.021 8 I CA -0.831 60.468 61.300 -0.001 0.000 1.091 8 I CB 1.994 39.992 38.000 -0.003 0.000 1.242 8 I HN 0.448 nan 8.210 nan 0.000 0.439 9 R N 5.331 125.830 120.500 -0.001 0.000 2.221 9 R HA 0.584 4.924 4.340 -0.000 0.000 0.327 9 R C -1.146 175.151 176.300 -0.004 0.000 1.033 9 R CA -0.780 55.320 56.100 0.000 0.000 0.887 9 R CB 1.173 31.473 30.300 0.001 0.000 1.057 9 R HN 0.391 nan 8.270 nan 0.000 0.455 10 L N 4.130 125.353 121.223 -0.000 0.000 2.317 10 L HA 0.445 4.785 4.340 -0.000 0.000 0.281 10 L C -0.386 176.483 176.870 -0.001 0.000 1.024 10 L CA -0.078 54.759 54.840 -0.005 0.000 0.810 10 L CB 1.380 43.438 42.059 -0.001 0.000 1.240 10 L HN 0.557 nan 8.230 nan 0.000 0.427 11 K N 2.647 123.031 120.400 -0.026 0.000 2.527 11 K HA 1.022 5.342 4.320 -0.000 0.000 0.260 11 K C -1.456 175.074 176.600 -0.117 0.000 0.937 11 K CA -0.887 55.375 56.287 -0.041 0.000 0.826 11 K CB 2.520 34.988 32.500 -0.054 0.000 1.359 11 K HN 0.615 nan 8.250 nan 0.000 0.434 12 A N 1.274 124.012 122.820 -0.137 0.000 2.456 12 A HA 0.497 4.817 4.320 -0.000 0.000 0.294 12 A C -1.116 176.351 177.584 -0.196 0.000 1.057 12 A CA -1.065 50.787 52.037 -0.308 0.000 0.623 12 A CB -0.004 18.919 19.000 -0.129 0.000 1.338 12 A HN 0.690 nan 8.150 nan 0.000 0.464 13 F N 0.029 120.025 119.950 0.077 0.000 2.754 13 F HA 0.171 4.698 4.527 0.000 0.000 0.297 13 F C 0.038 176.063 175.800 0.374 0.000 1.122 13 F CA -0.089 57.947 58.000 0.059 0.000 1.400 13 F CB 0.539 39.559 39.000 0.033 0.000 1.117 13 F HN 0.354 nan 8.300 nan 0.000 0.587 14 D N 0.129 120.799 120.400 0.449 0.000 2.359 14 D HA 0.051 4.691 4.640 -0.000 0.000 0.230 14 D C 1.228 177.602 176.300 0.123 0.000 1.118 14 D CA -0.095 54.086 54.000 0.303 0.000 0.844 14 D CB 0.439 41.300 40.800 0.102 0.000 1.059 14 D HN 0.221 nan 8.370 nan 0.000 0.493 15 H N 3.799 122.714 119.070 -0.259 0.000 2.307 15 H HA -0.087 4.470 4.556 -0.000 0.000 0.303 15 H C 1.019 176.206 175.328 -0.236 0.000 1.073 15 H CA 0.858 56.509 56.048 -0.662 0.000 1.338 15 H CB -0.062 29.243 29.762 -0.761 0.000 1.389 15 H HN 0.344 nan 8.280 nan 0.000 0.503 16 R N 0.946 120.780 120.500 -1.110 0.000 2.346 16 R HA 0.172 4.512 4.340 -0.000 0.000 0.208 16 R C 1.701 177.825 176.300 -0.293 0.000 1.052 16 R CA 0.654 56.380 56.100 -0.624 0.000 1.116 16 R CB -0.257 29.648 30.300 -0.658 0.000 1.003 16 R HN 0.440 nan 8.270 nan 0.000 0.482 17 L N -1.383 119.714 121.223 -0.210 0.000 2.653 17 L HA 0.310 4.650 4.340 -0.000 0.000 0.230 17 L C 1.767 178.600 176.870 -0.062 0.000 1.055 17 L CA 0.081 54.861 54.840 -0.099 0.000 0.880 17 L CB 0.189 42.216 42.059 -0.054 0.000 1.195 17 L HN 0.178 nan 8.230 nan 0.000 0.492 18 I N 1.056 121.594 120.570 -0.054 0.000 2.277 18 I HA -0.202 3.968 4.170 -0.000 0.000 0.243 18 I C 1.643 177.744 176.117 -0.026 0.000 1.094 18 I CA 1.700 62.989 61.300 -0.019 0.000 1.393 18 I CB -0.004 38.013 38.000 0.030 0.000 1.078 18 I HN 0.488 nan 8.210 nan 0.000 0.417 19 D N -0.174 120.202 120.400 -0.041 0.000 2.310 19 D HA -0.223 4.417 4.640 -0.000 0.000 0.212 19 D C 1.875 178.155 176.300 -0.032 0.000 0.965 19 D CA 0.833 54.815 54.000 -0.030 0.000 0.879 19 D CB -0.419 40.363 40.800 -0.029 0.000 0.921 19 D HN 0.365 nan 8.370 nan 0.000 0.510 20 Q N 0.558 120.331 119.800 -0.045 0.000 2.062 20 Q HA 0.133 4.473 4.340 -0.000 0.000 0.196 20 Q C 2.162 178.145 176.000 -0.028 0.000 0.967 20 Q CA 1.424 57.203 55.803 -0.039 0.000 0.832 20 Q CB -0.486 28.222 28.738 -0.049 0.000 0.899 20 Q HN 0.478 nan 8.270 nan 0.000 0.442 21 A N 0.366 123.169 122.820 -0.027 0.000 2.235 21 A HA 0.000 4.320 4.320 -0.000 0.000 0.208 21 A C 1.998 179.573 177.584 -0.016 0.000 1.172 21 A CA 1.011 53.036 52.037 -0.020 0.000 0.786 21 A CB -0.250 18.737 19.000 -0.021 0.000 0.804 21 A HN 0.251 nan 8.150 nan 0.000 0.479 22 T N -0.513 114.032 114.554 -0.015 0.000 2.866 22 T HA 0.159 4.509 4.350 -0.000 0.000 0.250 22 T C 2.153 176.847 174.700 -0.009 0.000 1.033 22 T CA 1.077 63.172 62.100 -0.010 0.000 1.145 22 T CB -0.187 68.677 68.868 -0.007 0.000 0.866 22 T HN 0.506 nan 8.240 nan 0.000 0.434 23 A N 1.358 124.171 122.820 -0.011 0.000 2.172 23 A HA -0.048 4.272 4.320 -0.000 0.000 0.216 23 A C 1.973 179.551 177.584 -0.010 0.000 1.154 23 A CA 1.122 53.153 52.037 -0.010 0.000 0.701 23 A CB -0.470 18.523 19.000 -0.011 0.000 0.789 23 A HN 0.585 nan 8.150 nan 0.000 0.465 24 E N -0.123 120.071 120.200 -0.011 0.000 2.072 24 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 24 E C 1.670 178.266 176.600 -0.008 0.000 0.985 24 E CA 1.257 57.651 56.400 -0.010 0.000 0.801 24 E CB -0.216 29.478 29.700 -0.011 0.000 0.750 24 E HN 0.732 nan 8.360 nan 0.000 0.452 25 I N 0.638 121.203 120.570 -0.007 0.000 2.400 25 I HA -0.161 4.009 4.170 -0.000 0.000 0.248 25 I C 2.370 178.484 176.117 -0.005 0.000 1.109 25 I CA 0.494 61.791 61.300 -0.006 0.000 1.425 25 I CB -0.193 37.803 38.000 -0.006 0.000 1.094 25 I HN -0.032 nan 8.210 nan 0.000 0.425 26 V N 0.967 120.878 119.914 -0.004 0.000 2.295 26 V HA -0.290 3.830 4.120 -0.000 0.000 0.246 26 V C 2.460 178.552 176.094 -0.004 0.000 1.049 26 V CA 2.088 64.386 62.300 -0.003 0.000 1.024 26 V CB -0.746 31.076 31.823 -0.003 0.000 0.648 26 V HN 0.462 nan 8.190 nan 0.000 0.447 27 E N -0.008 120.189 120.200 -0.004 0.000 2.150 27 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 27 E C 2.134 178.732 176.600 -0.004 0.000 0.985 27 E CA 1.450 57.848 56.400 -0.004 0.000 0.814 27 E CB -0.045 29.652 29.700 -0.005 0.000 0.752 27 E HN 0.591 nan 8.360 nan 0.000 0.466 28 T N 0.218 114.770 114.554 -0.005 0.000 3.051 28 T HA -0.034 4.316 4.350 -0.000 0.000 0.269 28 T C 1.356 176.054 174.700 -0.003 0.000 1.127 28 T CA 0.809 62.906 62.100 -0.004 0.000 1.107 28 T CB 0.057 68.922 68.868 -0.005 0.000 0.898 28 T HN 0.261 nan 8.240 nan 0.000 0.517 29 A N 2.400 125.218 122.820 -0.003 0.000 1.884 29 A HA 0.096 4.416 4.320 -0.000 0.000 0.212 29 A C 1.779 179.362 177.584 -0.002 0.000 1.265 29 A CA 0.333 52.368 52.037 -0.003 0.000 0.626 29 A CB -0.172 18.826 19.000 -0.002 0.000 0.943 29 A HN 0.531 nan 8.150 nan 0.000 0.466 30 K N -0.073 120.326 120.400 -0.002 0.000 2.878 30 K HA 0.095 4.415 4.320 -0.000 0.000 0.242 30 K C 1.128 177.726 176.600 -0.002 0.000 0.985 30 K CA 0.467 56.753 56.287 -0.002 0.000 1.168 30 K CB 0.089 32.588 32.500 -0.002 0.000 0.993 30 K HN 0.477 nan 8.250 nan 0.000 0.476 31 R N 0.186 120.684 120.500 -0.002 0.000 2.411 31 R HA -0.039 4.301 4.340 -0.000 0.000 0.176 31 R C 2.070 178.369 176.300 -0.002 0.000 1.072 31 R CA 0.949 57.048 56.100 -0.002 0.000 1.132 31 R CB -0.259 30.040 30.300 -0.003 0.000 1.203 31 R HN 0.222 nan 8.270 nan 0.000 0.537 32 T N -0.551 114.001 114.554 -0.002 0.000 2.781 32 T HA 0.167 4.517 4.350 -0.000 0.000 0.252 32 T C 1.375 176.073 174.700 -0.002 0.000 1.039 32 T CA 1.056 63.155 62.100 -0.002 0.000 1.147 32 T CB -0.484 68.382 68.868 -0.002 0.000 0.865 32 T HN 0.358 nan 8.240 nan 0.000 0.423 33 G N 1.498 110.297 108.800 -0.002 0.000 2.679 33 G HA2 0.512 4.472 3.960 -0.000 0.000 0.158 33 G HA3 0.512 4.472 3.960 -0.000 0.000 0.158 33 G C 0.114 175.014 174.900 -0.001 0.000 1.702 33 G CA 0.246 45.345 45.100 -0.002 0.000 1.041 33 G HN 1.274 nan 8.290 nan 0.000 0.507 34 A N -4.160 118.660 122.820 -0.001 0.000 2.489 34 A HA 0.563 4.883 4.320 -0.000 0.000 0.293 34 A C 0.043 177.627 177.584 -0.001 0.000 1.004 34 A CA 0.891 52.927 52.037 -0.001 0.000 0.626 34 A CB 0.221 19.221 19.000 -0.001 0.000 1.345 34 A HN 1.489 nan 8.150 nan 0.000 0.447 35 Q N -1.401 118.399 119.800 -0.000 0.000 1.628 35 Q HA -0.191 4.149 4.340 -0.000 0.000 0.315 35 Q C 0.019 176.019 176.000 -0.000 0.000 0.872 35 Q CA 3.210 59.013 55.803 -0.000 0.000 0.951 35 Q CB -1.736 27.002 28.738 -0.000 0.000 2.533 35 Q HN 2.585 nan 8.270 nan 0.000 0.613 36 V N 0.313 120.227 119.914 0.000 0.000 3.548 36 V HA -0.215 3.905 4.120 -0.000 0.000 0.496 36 V C 0.120 176.215 176.094 0.001 0.000 0.682 36 V CA 1.182 63.482 62.300 0.000 0.000 2.033 36 V CB -0.559 31.264 31.823 -0.000 0.000 2.463 36 V HN 0.565 nan 8.190 nan 0.000 0.506 37 R N 3.737 124.238 120.500 0.001 0.000 4.464 37 R HA 0.386 4.726 4.340 -0.000 0.000 0.229 37 R C 1.209 177.511 176.300 0.002 0.000 1.916 37 R CA 0.851 56.952 56.100 0.002 0.000 1.601 37 R CB -0.136 30.166 30.300 0.002 0.000 1.315 37 R HN 1.680 nan 8.270 nan 0.000 0.725 38 G N 2.573 111.374 108.800 0.002 0.000 2.939 38 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.278 38 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.278 38 G C -2.449 172.453 174.900 0.003 0.000 1.487 38 G CA -0.892 44.209 45.100 0.002 0.000 0.935 38 G HN 0.224 nan 8.290 nan 0.000 0.553 39 P HA 0.404 nan 4.420 nan 0.000 0.262 39 P C 0.229 177.534 177.300 0.008 0.000 1.620 39 P CA -0.306 62.797 63.100 0.005 0.000 1.089 39 P CB -0.015 31.687 31.700 0.003 0.000 1.601 40 I N 6.320 126.895 120.570 0.009 0.000 2.416 40 I HA 0.129 4.299 4.170 -0.000 0.000 0.288 40 I C -0.755 175.372 176.117 0.017 0.000 1.051 40 I CA -2.243 59.064 61.300 0.012 0.000 1.375 40 I CB 1.054 39.060 38.000 0.010 0.000 1.407 40 I HN 0.120 nan 8.210 nan 0.000 0.516 41 P HA -0.069 nan 4.420 nan 0.000 0.212 41 P C 0.439 177.760 177.300 0.035 0.000 1.180 41 P CA 0.779 63.896 63.100 0.029 0.000 0.906 41 P CB 0.677 32.393 31.700 0.026 0.000 0.782 42 L N -3.078 118.163 121.223 0.029 0.000 0.594 42 L HA -0.065 4.275 4.340 -0.000 0.000 0.356 42 L C -2.400 174.491 176.870 0.035 0.000 0.969 42 L CA -0.772 54.086 54.840 0.029 0.000 1.223 42 L CB -2.148 39.928 42.059 0.029 0.000 0.040 42 L HN 0.145 nan 8.230 nan 0.000 0.092 43 P HA 0.275 nan 4.420 nan 0.000 0.284 43 P C -0.932 176.393 177.300 0.041 0.000 1.253 43 P CA -0.226 62.893 63.100 0.031 0.000 0.800 43 P CB 1.197 32.909 31.700 0.020 0.000 0.961 44 T N 3.546 118.128 114.554 0.047 0.000 2.806 44 T HA 0.296 4.646 4.350 -0.000 0.000 0.290 44 T C 0.349 175.062 174.700 0.020 0.000 0.966 44 T CA -0.604 61.528 62.100 0.053 0.000 1.060 44 T CB 0.492 69.415 68.868 0.090 0.000 0.927 44 T HN 0.178 nan 8.240 nan 0.000 0.485 45 R N 3.594 124.100 120.500 0.009 0.000 2.204 45 R HA 0.220 4.560 4.340 -0.000 0.000 0.341 45 R C 0.080 176.367 176.300 -0.022 0.000 1.035 45 R CA -0.449 55.650 56.100 -0.002 0.000 0.887 45 R CB 0.544 30.852 30.300 0.013 0.000 1.114 45 R HN 0.677 nan 8.270 nan 0.000 0.473 46 K N 2.299 122.673 120.400 -0.043 0.000 2.334 46 K HA 0.327 4.647 4.320 -0.000 0.000 0.265 46 K C -0.499 176.017 176.600 -0.140 0.000 1.039 46 K CA -0.431 55.809 56.287 -0.079 0.000 0.920 46 K CB 1.724 34.186 32.500 -0.064 0.000 1.160 46 K HN 0.305 nan 8.250 nan 0.000 0.451 47 E N 4.000 124.077 120.200 -0.205 0.000 2.014 47 E HA 0.150 4.500 4.350 -0.000 0.000 0.275 47 E C -0.618 175.495 176.600 -0.812 0.000 0.997 47 E CA -0.692 55.479 56.400 -0.382 0.000 0.804 47 E CB 0.920 30.457 29.700 -0.272 0.000 1.090 47 E HN 0.316 nan 8.360 nan 0.000 0.401 48 R N 1.583 121.695 120.500 -0.646 0.000 2.637 48 R HA 0.441 4.781 4.340 -0.000 0.000 0.269 48 R C -0.617 175.068 176.300 -1.026 0.000 1.089 48 R CA 0.230 55.937 56.100 -0.656 0.000 1.177 48 R CB 0.465 30.597 30.300 -0.279 0.000 1.091 48 R HN 0.336 nan 8.270 nan 0.000 0.540 49 F N -1.393 118.545 119.950 -0.019 0.000 2.596 49 F HA 0.381 4.908 4.527 -0.000 0.000 0.311 49 F C -0.222 175.500 175.800 -0.129 0.000 1.116 49 F CA -1.029 56.942 58.000 -0.048 0.000 0.957 49 F CB 2.118 41.111 39.000 -0.012 0.000 1.250 49 F HN 0.397 nan 8.300 nan 0.000 0.444 50 T N 1.007 115.569 114.554 0.013 0.000 2.841 50 T HA 0.786 5.136 4.350 -0.000 0.000 0.285 50 T C -0.886 173.749 174.700 -0.109 0.000 0.991 50 T CA -0.606 61.424 62.100 -0.116 0.000 0.966 50 T CB 1.129 69.942 68.868 -0.091 0.000 0.962 50 T HN 0.843 nan 8.240 nan 0.000 0.438 51 V N 2.395 122.192 119.914 -0.194 0.000 3.103 51 V HA 0.726 4.846 4.120 -0.000 0.000 0.318 51 V C -0.030 176.001 176.094 -0.104 0.000 1.114 51 V CA -1.507 60.718 62.300 -0.125 0.000 1.020 51 V CB 1.274 33.024 31.823 -0.121 0.000 1.085 51 V HN 0.972 nan 8.190 nan 0.000 0.446 52 L N 1.386 122.571 121.223 -0.063 0.000 2.397 52 L HA 0.381 4.721 4.340 -0.000 0.000 0.271 52 L C 1.182 178.031 176.870 -0.034 0.000 1.148 52 L CA -0.016 54.797 54.840 -0.046 0.000 0.825 52 L CB 1.350 43.388 42.059 -0.034 0.000 1.117 52 L HN 0.745 nan 8.230 nan 0.000 0.456 53 I N 0.535 121.091 120.570 -0.022 0.000 2.867 53 I HA -0.025 4.145 4.170 -0.000 0.000 0.265 53 I C 1.225 177.351 176.117 0.015 0.000 1.162 53 I CA 0.439 61.740 61.300 0.000 0.000 1.471 53 I CB 0.613 38.617 38.000 0.007 0.000 1.123 53 I HN 0.590 nan 8.210 nan 0.000 0.440 54 S N 1.433 117.142 115.700 0.014 0.000 2.499 54 S HA 0.301 4.771 4.470 -0.000 0.000 0.279 54 S C -1.038 173.583 174.600 0.035 0.000 1.219 54 S CA -1.502 56.715 58.200 0.028 0.000 1.062 54 S CB 1.030 64.250 63.200 0.034 0.000 0.978 54 S HN 0.123 nan 8.310 nan 0.000 0.489 55 P HA -0.128 nan 4.420 nan 0.000 0.216 55 P C -0.039 177.311 177.300 0.083 0.000 1.150 55 P CA 1.387 64.521 63.100 0.056 0.000 0.843 55 P CB -0.099 31.639 31.700 0.064 0.000 0.787 56 H N -1.520 117.549 119.070 -0.001 0.000 2.679 56 H HA 0.435 4.991 4.556 0.000 0.000 0.360 56 H C 0.017 175.344 175.328 -0.002 0.000 1.105 56 H CA -0.679 55.368 56.048 -0.002 0.000 1.196 56 H CB 1.645 31.407 29.762 -0.001 0.000 1.636 56 H HN -0.123 nan 8.280 nan 0.000 0.531 57 V N 3.981 123.836 119.914 -0.098 0.000 3.715 57 V HA -0.391 3.729 4.120 -0.000 0.000 0.483 57 V C -0.617 175.493 176.094 0.028 0.000 1.513 57 V CA 1.364 63.667 62.300 0.006 0.000 2.204 57 V CB -0.306 31.619 31.823 0.171 0.000 2.201 57 V HN 1.297 nan 8.190 nan 0.000 0.510 58 N N -0.600 118.116 118.700 0.027 0.000 2.590 58 N HA -0.151 4.589 4.740 -0.000 0.000 0.273 58 N C 0.064 175.573 175.510 -0.001 0.000 1.210 58 N CA 1.100 54.161 53.050 0.017 0.000 0.676 58 N CB -0.643 37.860 38.487 0.026 0.000 0.881 58 N HN 0.918 nan 8.380 nan 0.000 0.550 59 K N -0.759 119.636 120.400 -0.007 0.000 2.367 59 K HA 0.169 4.489 4.320 -0.000 0.000 0.194 59 K C 0.590 177.181 176.600 -0.015 0.000 1.027 59 K CA 0.737 57.014 56.287 -0.016 0.000 1.075 59 K CB 0.245 32.733 32.500 -0.021 0.000 0.845 59 K HN 0.201 nan 8.250 nan 0.000 0.529 60 D N 1.103 121.497 120.400 -0.009 0.000 2.355 60 D HA 0.121 4.761 4.640 -0.000 0.000 0.218 60 D C 1.336 177.630 176.300 -0.010 0.000 1.004 60 D CA 0.640 54.634 54.000 -0.010 0.000 0.880 60 D CB 0.255 41.051 40.800 -0.005 0.000 0.911 60 D HN 0.327 nan 8.370 nan 0.000 0.528 61 A N 0.994 123.809 122.820 -0.009 0.000 2.213 61 A HA 0.098 4.418 4.320 -0.000 0.000 0.192 61 A C 0.722 178.294 177.584 -0.019 0.000 1.296 61 A CA 0.672 52.704 52.037 -0.008 0.000 0.703 61 A CB -0.277 18.722 19.000 -0.002 0.000 0.941 61 A HN 0.167 nan 8.150 nan 0.000 0.517 62 R N -2.442 118.041 120.500 -0.029 0.000 3.286 62 R HA -0.102 4.238 4.340 -0.000 0.000 0.524 62 R C -1.774 174.484 176.300 -0.070 0.000 0.855 62 R CA 0.809 56.875 56.100 -0.057 0.000 1.580 62 R CB -0.782 29.483 30.300 -0.059 0.000 2.083 62 R HN 0.730 nan 8.270 nan 0.000 0.541 63 D N 0.890 121.201 120.400 -0.148 0.000 2.936 63 D HA 0.201 4.841 4.640 -0.000 0.000 0.238 63 D C -1.285 174.779 176.300 -0.393 0.000 1.248 63 D CA -0.446 53.437 54.000 -0.195 0.000 0.903 63 D CB 1.432 42.128 40.800 -0.174 0.000 1.544 63 D HN 0.277 nan 8.370 nan 0.000 0.543 64 Q N 3.077 122.759 119.800 -0.196 0.000 2.431 64 Q HA 0.311 4.651 4.340 -0.000 0.000 0.249 64 Q C -0.625 175.406 176.000 0.053 0.000 1.025 64 Q CA -0.510 55.208 55.803 -0.143 0.000 0.835 64 Q CB 1.481 30.189 28.738 -0.050 0.000 1.207 64 Q HN 0.474 nan 8.270 nan 0.000 0.490 65 Y N 0.978 121.323 120.300 0.075 0.000 2.376 65 Y HA 0.384 4.934 4.550 -0.000 0.000 0.325 65 Y C 0.632 176.580 175.900 0.080 0.000 1.199 65 Y CA -1.089 57.071 58.100 0.099 0.000 1.206 65 Y CB 1.418 39.972 38.460 0.157 0.000 1.229 65 Y HN 0.542 nan 8.280 nan 0.000 0.480 66 E N 1.614 121.941 120.200 0.212 0.000 2.367 66 E HA 0.576 4.926 4.350 -0.000 0.000 0.273 66 E C -1.875 174.759 176.600 0.056 0.000 0.903 66 E CA -0.852 55.572 56.400 0.039 0.000 0.764 66 E CB 2.175 31.860 29.700 -0.026 0.000 1.252 66 E HN 0.628 nan 8.360 nan 0.000 0.446 67 I N 2.882 123.444 120.570 -0.013 0.000 2.405 67 I HA 0.330 4.500 4.170 -0.000 0.000 0.280 67 I C 0.015 176.062 176.117 -0.118 0.000 1.027 67 I CA -0.776 60.469 61.300 -0.091 0.000 1.161 67 I CB 1.117 39.052 38.000 -0.108 0.000 1.300 67 I HN 0.393 nan 8.210 nan 0.000 0.463 68 R N 3.787 124.236 120.500 -0.086 0.000 2.442 68 R HA 0.319 4.659 4.340 -0.000 0.000 0.291 68 R C -0.390 175.831 176.300 -0.132 0.000 1.069 68 R CA 0.158 56.207 56.100 -0.084 0.000 1.022 68 R CB 0.754 31.045 30.300 -0.015 0.000 0.976 68 R HN 0.425 nan 8.270 nan 0.000 0.443 69 T N 4.463 118.936 114.554 -0.136 0.000 2.991 69 T HA 0.213 4.563 4.350 -0.000 0.000 0.347 69 T C -0.603 173.992 174.700 -0.174 0.000 1.122 69 T CA -0.839 61.202 62.100 -0.097 0.000 1.062 69 T CB 0.191 69.130 68.868 0.118 0.000 1.043 69 T HN 0.510 nan 8.240 nan 0.000 0.491 70 H N 2.866 122.007 119.070 0.118 0.000 2.467 70 H HA 0.577 5.133 4.556 -0.000 0.000 0.331 70 H C -0.620 174.733 175.328 0.041 0.000 1.120 70 H CA -0.965 55.128 56.048 0.074 0.000 1.270 70 H CB 1.489 31.305 29.762 0.090 0.000 1.466 70 H HN 0.222 nan 8.280 nan 0.000 0.504 71 L N 2.052 123.365 121.223 0.151 0.000 2.303 71 L HA 0.514 4.854 4.340 -0.000 0.000 0.266 71 L C 0.283 177.194 176.870 0.068 0.000 1.011 71 L CA -0.865 54.024 54.840 0.081 0.000 0.818 71 L CB 1.962 44.050 42.059 0.049 0.000 1.326 71 L HN 0.691 nan 8.230 nan 0.000 0.435 72 R N 0.665 121.190 120.500 0.041 0.000 2.831 72 R HA 0.470 4.810 4.340 -0.000 0.000 0.266 72 R C 0.029 176.340 176.300 0.018 0.000 1.051 72 R CA -0.682 55.435 56.100 0.029 0.000 0.943 72 R CB 1.786 32.099 30.300 0.022 0.000 1.228 72 R HN 0.447 nan 8.270 nan 0.000 0.467 73 L N 0.419 121.651 121.223 0.013 0.000 2.641 73 L HA 0.125 4.465 4.340 -0.000 0.000 0.207 73 L C 0.911 177.785 176.870 0.006 0.000 1.049 73 L CA 0.787 55.633 54.840 0.009 0.000 0.866 73 L CB 0.011 42.076 42.059 0.010 0.000 1.264 73 L HN 0.521 nan 8.230 nan 0.000 0.483 74 V N -0.049 119.868 119.914 0.005 0.000 0.677 74 V HA -0.376 3.744 4.120 -0.000 0.000 0.092 74 V C 0.317 176.412 176.094 0.002 0.000 0.999 74 V CA 1.649 63.950 62.300 0.003 0.000 3.144 74 V CB -1.194 30.630 31.823 0.001 0.000 0.313 74 V HN 0.665 nan 8.190 nan 0.000 0.280 75 D N 0.241 120.642 120.400 0.002 0.000 3.830 75 D HA -0.128 4.512 4.640 -0.000 0.000 0.247 75 D C -0.718 175.582 176.300 0.001 0.000 1.073 75 D CA 1.123 55.124 54.000 0.002 0.000 1.116 75 D CB -0.785 40.017 40.800 0.003 0.000 0.909 75 D HN 0.712 nan 8.370 nan 0.000 0.418 76 I N 1.785 122.355 120.570 0.000 0.000 2.428 76 I HA 0.225 4.395 4.170 -0.000 0.000 0.296 76 I C 1.630 177.747 176.117 0.000 0.000 0.985 76 I CA -0.921 60.379 61.300 -0.000 0.000 1.260 76 I CB 1.742 39.742 38.000 -0.001 0.000 1.389 76 I HN 0.069 nan 8.210 nan 0.000 0.484 77 V N 3.282 123.196 119.914 0.000 0.000 3.125 77 V HA 0.047 4.167 4.120 -0.000 0.000 0.249 77 V C 0.494 176.588 176.094 -0.000 0.000 1.113 77 V CA 0.964 63.264 62.300 0.000 0.000 1.106 77 V CB -0.139 31.684 31.823 0.000 0.000 0.768 77 V HN 0.636 nan 8.190 nan 0.000 0.468 78 E N 1.866 122.065 120.200 -0.000 0.000 2.173 78 E HA 0.271 4.621 4.350 -0.000 0.000 0.249 78 E C -2.524 174.076 176.600 -0.001 0.000 0.923 78 E CA -2.777 53.623 56.400 -0.000 0.000 0.754 78 E CB 1.034 30.734 29.700 -0.000 0.000 1.177 78 E HN 0.204 nan 8.360 nan 0.000 0.430 79 P HA 0.060 nan 4.420 nan 0.000 0.256 79 P C -0.645 176.655 177.300 -0.001 0.000 1.688 79 P CA -0.210 62.890 63.100 -0.001 0.000 1.162 79 P CB 0.056 31.756 31.700 -0.001 0.000 1.870 80 T N 3.303 117.856 114.554 -0.001 0.000 2.771 80 T HA 0.062 4.412 4.350 -0.000 0.000 0.291 80 T C 1.528 176.227 174.700 -0.001 0.000 0.954 80 T CA -0.369 61.730 62.100 -0.001 0.000 1.045 80 T CB 0.917 69.784 68.868 -0.001 0.000 0.917 80 T HN 0.262 nan 8.240 nan 0.000 0.484 81 E N 2.840 123.040 120.200 -0.001 0.000 2.301 81 E HA -0.202 4.148 4.350 -0.000 0.000 0.202 81 E C 1.536 178.136 176.600 -0.001 0.000 1.017 81 E CA 1.403 57.802 56.400 -0.001 0.000 0.831 81 E CB 0.002 29.701 29.700 -0.001 0.000 0.742 81 E HN 0.682 nan 8.360 nan 0.000 0.491 82 K N -0.053 120.346 120.400 -0.001 0.000 1.995 82 K HA -0.020 4.300 4.320 -0.000 0.000 0.207 82 K C 2.390 178.989 176.600 -0.002 0.000 1.041 82 K CA 1.427 57.713 56.287 -0.002 0.000 0.942 82 K CB -0.478 32.022 32.500 -0.002 0.000 0.731 82 K HN -0.005 nan 8.250 nan 0.000 0.439 83 T N 0.991 115.544 114.554 -0.002 0.000 2.833 83 T HA -0.085 4.265 4.350 -0.000 0.000 0.269 83 T C 1.836 176.535 174.700 -0.002 0.000 1.054 83 T CA 0.723 62.822 62.100 -0.002 0.000 1.135 83 T CB -0.156 68.711 68.868 -0.002 0.000 0.869 83 T HN 0.039 nan 8.240 nan 0.000 0.466 84 V N 1.086 120.999 119.914 -0.002 0.000 2.515 84 V HA -0.066 4.054 4.120 -0.000 0.000 0.250 84 V C 2.092 178.184 176.094 -0.002 0.000 1.058 84 V CA 2.325 64.624 62.300 -0.002 0.000 1.064 84 V CB -0.383 31.439 31.823 -0.002 0.000 0.675 84 V HN 0.472 nan 8.190 nan 0.000 0.461 85 D N -0.919 119.480 120.400 -0.002 0.000 2.355 85 D HA 0.128 4.768 4.640 -0.000 0.000 0.218 85 D C 1.893 178.192 176.300 -0.003 0.000 1.004 85 D CA 0.942 54.940 54.000 -0.002 0.000 0.880 85 D CB 0.348 41.147 40.800 -0.002 0.000 0.911 85 D HN 0.500 nan 8.370 nan 0.000 0.528 86 A N 0.705 123.524 122.820 -0.003 0.000 1.855 86 A HA -0.025 4.295 4.320 -0.000 0.000 0.213 86 A C 2.092 179.674 177.584 -0.004 0.000 1.195 86 A CA 0.551 52.586 52.037 -0.003 0.000 0.610 86 A CB -0.739 18.259 19.000 -0.003 0.000 0.837 86 A HN 0.332 nan 8.150 nan 0.000 0.444 87 L N -0.384 120.837 121.223 -0.004 0.000 1.997 87 L HA -0.113 4.227 4.340 -0.000 0.000 0.216 87 L C 0.566 177.433 176.870 -0.005 0.000 1.074 87 L CA 1.745 56.582 54.840 -0.004 0.000 0.763 87 L CB -0.929 41.127 42.059 -0.004 0.000 0.890 87 L HN 0.262 nan 8.230 nan 0.000 0.434 88 M N 0.079 119.676 119.600 -0.004 0.000 2.250 88 M HA -0.062 4.418 4.480 -0.000 0.000 0.337 88 M C 1.265 177.563 176.300 -0.004 0.000 1.161 88 M CA 0.690 55.987 55.300 -0.004 0.000 1.088 88 M CB -0.039 32.559 32.600 -0.003 0.000 1.639 88 M HN 0.276 nan 8.290 nan 0.000 0.447 89 R N 0.868 121.365 120.500 -0.004 0.000 4.010 89 R HA -0.181 4.159 4.340 -0.000 0.000 0.409 89 R C -0.619 175.678 176.300 -0.005 0.000 1.120 89 R CA 1.099 57.196 56.100 -0.004 0.000 1.244 89 R CB -1.722 28.576 30.300 -0.004 0.000 1.799 89 R HN 0.719 nan 8.270 nan 0.000 0.559 90 L N -0.126 121.094 121.223 -0.005 0.000 3.025 90 L HA 0.278 4.618 4.340 -0.000 0.000 0.307 90 L C 0.478 177.344 176.870 -0.007 0.000 1.303 90 L CA -0.234 54.603 54.840 -0.006 0.000 0.817 90 L CB 0.948 43.004 42.059 -0.005 0.000 1.227 90 L HN 0.119 nan 8.230 nan 0.000 0.571 91 D N 0.482 120.878 120.400 -0.007 0.000 2.490 91 D HA 0.028 4.668 4.640 -0.000 0.000 0.244 91 D C 1.170 177.464 176.300 -0.010 0.000 0.979 91 D CA 0.126 54.121 54.000 -0.009 0.000 0.924 91 D CB -0.063 40.732 40.800 -0.009 0.000 1.075 91 D HN 0.233 nan 8.370 nan 0.000 0.488 92 L N -1.666 119.551 121.223 -0.009 0.000 5.887 92 L HA -0.209 4.131 4.340 -0.000 0.000 0.249 92 L C 0.362 177.225 176.870 -0.012 0.000 1.254 92 L CA 0.631 55.465 54.840 -0.010 0.000 1.530 92 L CB -1.766 40.287 42.059 -0.009 0.000 2.207 92 L HN 0.789 nan 8.230 nan 0.000 0.894 93 A N -1.121 121.691 122.820 -0.012 0.000 1.799 93 A HA 0.384 4.704 4.320 -0.000 0.000 0.229 93 A C 0.352 177.926 177.584 -0.017 0.000 1.331 93 A CA 0.594 52.622 52.037 -0.015 0.000 0.677 93 A CB -1.968 17.021 19.000 -0.017 0.000 1.174 93 A HN 2.462 nan 8.150 nan 0.000 0.240 94 A N 1.885 124.697 122.820 -0.014 0.000 2.304 94 A HA 0.854 5.174 4.320 -0.000 0.000 0.271 94 A C 2.021 179.592 177.584 -0.021 0.000 1.091 94 A CA 0.812 52.840 52.037 -0.015 0.000 0.812 94 A CB 0.247 19.242 19.000 -0.008 0.000 1.056 94 A HN 2.955 nan 8.150 nan 0.000 0.489 95 G N -0.757 108.023 108.800 -0.032 0.000 2.137 95 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.237 95 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.237 95 G C -0.095 174.748 174.900 -0.096 0.000 1.002 95 G CA 0.170 45.237 45.100 -0.055 0.000 0.702 95 G HN 1.758 nan 8.290 nan 0.000 0.515 96 V N -0.104 119.765 119.914 -0.075 0.000 2.385 96 V HA 0.458 4.578 4.120 -0.000 0.000 0.277 96 V C -0.048 176.004 176.094 -0.070 0.000 1.012 96 V CA -1.071 61.182 62.300 -0.078 0.000 0.832 96 V CB 1.525 33.321 31.823 -0.045 0.000 1.028 96 V HN 0.281 nan 8.190 nan 0.000 0.436 97 D N 3.676 124.021 120.400 -0.093 0.000 2.417 97 D HA 0.360 5.000 4.640 -0.000 0.000 0.250 97 D C -0.051 176.222 176.300 -0.044 0.000 1.166 97 D CA 0.340 54.300 54.000 -0.067 0.000 0.881 97 D CB 1.312 42.065 40.800 -0.080 0.000 1.164 97 D HN 0.598 nan 8.370 nan 0.000 0.467 98 V N 1.340 121.236 119.914 -0.030 0.000 2.540 98 V HA 0.583 4.703 4.120 -0.000 0.000 0.302 98 V C -0.752 175.333 176.094 -0.015 0.000 1.035 98 V CA -0.878 61.410 62.300 -0.020 0.000 0.873 98 V CB 1.552 33.365 31.823 -0.017 0.000 0.992 98 V HN 0.480 nan 8.190 nan 0.000 0.428 99 Q N 4.213 124.006 119.800 -0.011 0.000 2.337 99 Q HA 0.650 4.990 4.340 -0.000 0.000 0.270 99 Q C 0.244 176.241 176.000 -0.005 0.000 1.043 99 Q CA -0.683 55.116 55.803 -0.007 0.000 0.794 99 Q CB 2.840 31.575 28.738 -0.006 0.000 1.281 99 Q HN 0.913 nan 8.270 nan 0.000 0.446 100 I N -2.953 117.615 120.570 -0.004 0.000 4.244 100 I HA 0.196 4.366 4.170 -0.000 0.000 0.318 100 I C 0.581 176.697 176.117 -0.001 0.000 1.282 100 I CA -0.249 61.050 61.300 -0.002 0.000 1.276 100 I CB 0.533 38.532 38.000 -0.003 0.000 1.183 100 I HN 0.278 nan 8.210 nan 0.000 0.431 101 S N 2.197 117.896 115.700 -0.001 0.000 2.629 101 S HA 0.253 4.723 4.470 -0.000 0.000 0.250 101 S C 0.444 175.044 174.600 0.000 0.000 1.318 101 S CA -0.274 57.925 58.200 -0.000 0.000 0.970 101 S CB 0.453 63.653 63.200 -0.000 0.000 0.996 101 S HN 0.102 nan 8.310 nan 0.000 0.563 102 L N 0.000 121.223 121.223 0.001 0.000 2.949 102 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 102 L CA 0.000 54.841 54.840 0.001 0.000 0.813 102 L CB 0.000 42.060 42.059 0.002 0.000 0.961 102 L HN 0.000 nan 8.230 nan 0.000 0.502