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 3fic_1_Q DATA FIRST_RESID 2 DATA SEQUENCE PKKVLTGVVV SDKMQKTVTV LVERQFPHPL YGKVIKRSKK YLAHDPEEKY DATA SEQUENCE KLGDVVEIIE SRPISKRKRF RVLRLVESGR MDLVEKYLIR RQNYESLSKR 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.300 177.300 0.000 0.000 1.155 2 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 2 P CB 0.000 31.701 31.700 0.001 0.000 0.726 3 K N 2.065 122.464 120.400 -0.002 0.000 2.402 3 K HA 0.107 4.428 4.320 0.000 0.000 0.279 3 K C 0.627 177.242 176.600 0.025 0.000 1.082 3 K CA -0.182 56.105 56.287 -0.000 0.000 1.080 3 K CB 0.558 33.054 32.500 -0.006 0.000 0.899 3 K HN 0.305 nan 8.250 nan 0.000 0.469 4 K N 1.897 122.323 120.400 0.042 0.000 2.580 4 K HA -0.076 4.244 4.320 0.000 0.000 0.278 4 K C -0.749 175.895 176.600 0.073 0.000 0.960 4 K CA 0.391 56.716 56.287 0.064 0.000 0.988 4 K CB 0.493 33.056 32.500 0.106 0.000 0.887 4 K HN 0.298 nan 8.250 nan 0.000 0.509 5 V N 4.953 124.876 119.914 0.015 0.000 2.686 5 V HA 0.443 4.563 4.120 0.000 0.000 0.306 5 V C -0.602 175.430 176.094 -0.102 0.000 1.065 5 V CA -0.881 61.403 62.300 -0.028 0.000 0.894 5 V CB 1.502 33.312 31.823 -0.022 0.000 1.004 5 V HN 0.641 nan 8.190 nan 0.000 0.424 6 L N 2.718 123.823 121.223 -0.197 0.000 2.323 6 L HA 0.785 5.125 4.340 0.000 0.000 0.265 6 L C -0.262 176.487 176.870 -0.201 0.000 1.012 6 L CA -0.511 54.178 54.840 -0.252 0.000 0.820 6 L CB 2.778 44.541 42.059 -0.495 0.000 1.334 6 L HN 0.597 nan 8.230 nan 0.000 0.427 7 T N 0.421 114.885 114.554 -0.152 0.000 2.807 7 T HA 0.789 5.139 4.350 0.000 0.000 0.279 7 T C -0.034 174.602 174.700 -0.107 0.000 0.993 7 T CA -0.619 61.412 62.100 -0.115 0.000 0.970 7 T CB 1.994 70.818 68.868 -0.073 0.000 0.950 7 T HN 0.898 nan 8.240 nan 0.000 0.441 8 G N 0.804 109.540 108.800 -0.107 0.000 2.488 8 G HA2 0.566 4.526 3.960 0.000 0.000 0.301 8 G HA3 0.566 4.526 3.960 0.000 0.000 0.301 8 G C -1.826 173.021 174.900 -0.088 0.000 1.339 8 G CA -0.582 44.464 45.100 -0.089 0.000 0.803 8 G HN 0.697 nan 8.290 nan 0.000 0.482 9 V N -0.128 119.735 119.914 -0.084 0.000 2.667 9 V HA 0.529 4.649 4.120 0.000 0.000 0.308 9 V C 0.236 176.275 176.094 -0.091 0.000 1.048 9 V CA -0.754 61.500 62.300 -0.076 0.000 0.928 9 V CB 1.838 33.626 31.823 -0.060 0.000 1.004 9 V HN 0.633 nan 8.190 nan 0.000 0.444 10 V N 4.630 124.505 119.914 -0.064 0.000 2.387 10 V HA 0.102 4.222 4.120 0.000 0.000 0.260 10 V C 0.800 176.868 176.094 -0.043 0.000 1.054 10 V CA 0.102 62.373 62.300 -0.049 0.000 0.967 10 V CB 0.905 32.722 31.823 -0.009 0.000 1.036 10 V HN 0.800 nan 8.190 nan 0.000 0.481 11 V N 1.475 121.336 119.914 -0.088 0.000 3.271 11 V HA 0.545 4.665 4.120 0.000 0.000 0.327 11 V C 0.396 176.516 176.094 0.044 0.000 1.389 11 V CA 0.263 62.525 62.300 -0.064 0.000 1.156 11 V CB 0.086 31.672 31.823 -0.395 0.000 1.103 11 V HN 0.728 nan 8.190 nan 0.000 0.453 12 S N 0.929 116.649 115.700 0.034 0.000 2.580 12 S HA 0.425 4.895 4.470 0.000 0.000 0.281 12 S C -0.909 173.721 174.600 0.050 0.000 1.129 12 S CA 0.212 58.451 58.200 0.064 0.000 0.862 12 S CB 1.936 65.183 63.200 0.078 0.000 1.090 12 S HN 0.674 nan 8.310 nan 0.000 0.451 13 D N 1.910 122.342 120.400 0.054 0.000 2.497 13 D HA 0.084 4.724 4.640 0.000 0.000 0.256 13 D C -0.128 176.199 176.300 0.045 0.000 1.273 13 D CA -0.291 53.738 54.000 0.049 0.000 0.812 13 D CB -0.049 40.779 40.800 0.046 0.000 1.190 13 D HN 0.450 nan 8.370 nan 0.000 0.524 14 K N 0.964 121.393 120.400 0.047 0.000 3.256 14 K HA 0.234 4.554 4.320 0.000 0.000 0.285 14 K C 0.035 176.660 176.600 0.041 0.000 1.086 14 K CA 0.433 56.745 56.287 0.042 0.000 1.125 14 K CB -0.080 32.445 32.500 0.043 0.000 1.292 14 K HN 0.238 nan 8.250 nan 0.000 0.312 15 M N -0.104 119.521 119.600 0.042 0.000 2.622 15 M HA 0.179 4.659 4.480 0.000 0.000 0.276 15 M C -1.088 175.237 176.300 0.043 0.000 1.265 15 M CA -0.798 54.529 55.300 0.045 0.000 0.850 15 M CB 2.767 35.399 32.600 0.053 0.000 1.720 15 M HN 0.040 nan 8.290 nan 0.000 0.465 16 Q N 1.310 121.137 119.800 0.045 0.000 2.279 16 Q HA 0.288 4.628 4.340 0.000 0.000 0.256 16 Q C -0.644 175.389 176.000 0.054 0.000 0.937 16 Q CA -0.199 55.630 55.803 0.043 0.000 0.933 16 Q CB 0.788 29.551 28.738 0.041 0.000 1.189 16 Q HN 0.475 nan 8.270 nan 0.000 0.417 17 K N 0.751 121.169 120.400 0.030 0.000 3.012 17 K HA -0.194 4.126 4.320 0.000 0.000 0.259 17 K C -0.846 175.769 176.600 0.025 0.000 0.989 17 K CA 0.795 57.081 56.287 -0.002 0.000 0.728 17 K CB -1.634 30.884 32.500 0.030 0.000 1.260 17 K HN 0.680 nan 8.250 nan 0.000 0.480 18 T N -1.085 113.499 114.554 0.052 0.000 2.889 18 T HA 0.587 4.937 4.350 0.000 0.000 0.315 18 T C -0.592 174.150 174.700 0.070 0.000 1.291 18 T CA -0.481 61.672 62.100 0.087 0.000 1.028 18 T CB 2.517 71.452 68.868 0.112 0.000 1.235 18 T HN 0.210 nan 8.240 nan 0.000 0.491 19 V N -1.210 118.748 119.914 0.072 0.000 3.078 19 V HA 0.940 5.060 4.120 0.000 0.000 0.311 19 V C -0.846 175.272 176.094 0.040 0.000 1.138 19 V CA -0.839 61.492 62.300 0.052 0.000 1.007 19 V CB 2.081 33.930 31.823 0.042 0.000 1.045 19 V HN 0.905 nan 8.190 nan 0.000 0.432 20 T N 2.331 116.895 114.554 0.017 0.000 2.779 20 T HA 0.682 5.032 4.350 0.000 0.000 0.280 20 T C -0.519 174.152 174.700 -0.049 0.000 0.987 20 T CA -0.403 61.694 62.100 -0.004 0.000 0.966 20 T CB 1.397 70.261 68.868 -0.007 0.000 0.933 20 T HN 0.783 nan 8.240 nan 0.000 0.442 21 V N 4.698 124.587 119.914 -0.042 0.000 2.350 21 V HA 0.330 4.450 4.120 0.000 0.000 0.285 21 V C -0.324 175.727 176.094 -0.073 0.000 1.014 21 V CA -0.914 61.345 62.300 -0.069 0.000 0.831 21 V CB 1.300 33.081 31.823 -0.070 0.000 1.000 21 V HN 0.676 nan 8.190 nan 0.000 0.433 22 L N 7.382 128.513 121.223 -0.154 0.000 2.367 22 L HA 0.548 4.888 4.340 0.000 0.000 0.275 22 L C -0.266 176.563 176.870 -0.070 0.000 1.129 22 L CA 0.416 55.159 54.840 -0.161 0.000 0.839 22 L CB 1.338 43.219 42.059 -0.296 0.000 1.133 22 L HN 0.421 nan 8.230 nan 0.000 0.453 23 V N 5.448 125.359 119.914 -0.005 0.000 2.443 23 V HA 0.405 4.525 4.120 0.000 0.000 0.293 23 V C -0.118 175.993 176.094 0.029 0.000 1.021 23 V CA -0.845 61.465 62.300 0.016 0.000 0.848 23 V CB 1.511 33.374 31.823 0.066 0.000 0.998 23 V HN 0.776 nan 8.190 nan 0.000 0.424 24 E N 4.190 124.395 120.200 0.010 0.000 2.349 24 E HA 0.698 5.048 4.350 0.000 0.000 0.265 24 E C -0.216 176.407 176.600 0.038 0.000 1.064 24 E CA -0.707 55.707 56.400 0.022 0.000 0.886 24 E CB 1.391 31.096 29.700 0.008 0.000 1.036 24 E HN 0.729 nan 8.360 nan 0.000 0.413 25 R N 0.814 121.350 120.500 0.061 0.000 2.536 25 R HA 0.202 4.542 4.340 0.000 0.000 0.269 25 R C -1.299 175.072 176.300 0.118 0.000 1.113 25 R CA -0.785 55.372 56.100 0.095 0.000 0.948 25 R CB 0.944 31.320 30.300 0.128 0.000 1.237 25 R HN 0.534 nan 8.270 nan 0.000 0.441 26 Q N 2.679 122.540 119.800 0.102 0.000 2.306 26 Q HA 0.799 5.139 4.340 0.000 0.000 0.269 26 Q C -0.914 175.185 176.000 0.165 0.000 1.053 26 Q CA -1.085 54.731 55.803 0.022 0.000 0.879 26 Q CB 2.266 30.988 28.738 -0.026 0.000 1.344 26 Q HN 0.652 nan 8.270 nan 0.000 0.464 27 F N -4.524 115.434 119.950 0.014 0.000 2.740 27 F HA 0.503 5.030 4.527 0.000 0.000 0.312 27 F C -3.300 172.514 175.800 0.024 0.000 1.121 27 F CA -2.419 55.587 58.000 0.011 0.000 0.977 27 F CB 0.215 39.212 39.000 -0.004 0.000 1.265 27 F HN 0.298 nan 8.300 nan 0.000 0.443 28 P HA 0.066 nan 4.420 nan 0.000 0.267 28 P C -0.654 176.830 177.300 0.307 0.000 1.205 28 P CA 0.321 63.534 63.100 0.189 0.000 0.765 28 P CB 0.228 32.021 31.700 0.155 0.000 0.828 29 H N 6.928 126.070 119.070 0.119 0.000 2.929 29 H HA 0.027 4.583 4.556 0.000 0.000 0.317 29 H C -1.182 174.218 175.328 0.120 0.000 1.031 29 H CA -1.594 54.544 56.048 0.150 0.000 1.466 29 H CB 0.568 30.384 29.762 0.090 0.000 1.482 29 H HN 0.331 nan 8.280 nan 0.000 0.561 30 P HA -0.134 nan 4.420 nan 0.000 0.240 30 P C 0.710 178.107 177.300 0.162 0.000 1.186 30 P CA 0.706 63.871 63.100 0.108 0.000 0.755 30 P CB 0.296 31.971 31.700 -0.042 0.000 0.870 31 L N -4.619 116.803 121.223 0.332 0.000 4.379 31 L HA 0.232 4.572 4.340 0.000 0.000 0.437 31 L C 0.919 177.742 176.870 -0.078 0.000 0.984 31 L CA 0.477 55.306 54.840 -0.019 0.000 1.693 31 L CB -0.253 41.643 42.059 -0.272 0.000 1.966 31 L HN -0.240 nan 8.230 nan 0.000 0.629 32 Y N -0.847 119.380 120.300 -0.122 0.000 2.500 32 Y HA 0.512 5.062 4.550 0.000 0.000 0.246 32 Y C 1.808 177.654 175.900 -0.089 0.000 1.146 32 Y CA -0.088 57.870 58.100 -0.236 0.000 1.230 32 Y CB 1.070 39.209 38.460 -0.534 0.000 1.214 32 Y HN 0.241 nan 8.280 nan 0.000 0.526 33 G N 1.661 110.563 108.800 0.171 0.000 5.155 33 G HA2 -0.414 3.546 3.960 0.000 0.000 0.239 33 G HA3 -0.414 3.546 3.960 0.000 0.000 0.239 33 G C 0.408 175.379 174.900 0.118 0.000 1.409 33 G CA 0.274 45.454 45.100 0.134 0.000 0.927 33 G HN 0.283 nan 8.290 nan 0.000 0.710 34 K N 1.223 121.669 120.400 0.077 0.000 2.572 34 K HA 0.108 4.428 4.320 0.000 0.000 0.273 34 K C 0.516 177.137 176.600 0.035 0.000 0.990 34 K CA 0.542 56.854 56.287 0.043 0.000 1.097 34 K CB 0.085 32.597 32.500 0.021 0.000 0.819 34 K HN 0.484 nan 8.250 nan 0.000 0.482 35 V N 6.813 126.723 119.914 -0.007 0.000 2.508 35 V HA 0.118 4.238 4.120 0.000 0.000 0.281 35 V C 0.486 176.500 176.094 -0.133 0.000 1.041 35 V CA -0.105 62.159 62.300 -0.060 0.000 1.016 35 V CB 0.060 31.858 31.823 -0.041 0.000 0.984 35 V HN 0.629 nan 8.190 nan 0.000 0.478 36 I N 2.289 122.672 120.570 -0.312 0.000 2.406 36 I HA 0.623 4.793 4.170 0.000 0.000 0.290 36 I C -0.230 175.621 176.117 -0.444 0.000 0.999 36 I CA -0.805 60.280 61.300 -0.358 0.000 1.124 36 I CB 1.399 39.169 38.000 -0.384 0.000 1.289 36 I HN 0.421 nan 8.210 nan 0.000 0.441 37 K N 5.440 125.709 120.400 -0.218 0.000 2.174 37 K HA 0.536 4.857 4.320 0.000 0.000 0.275 37 K C -0.449 176.103 176.600 -0.080 0.000 1.015 37 K CA -0.676 55.533 56.287 -0.131 0.000 0.933 37 K CB 1.874 34.338 32.500 -0.060 0.000 1.025 37 K HN 0.593 nan 8.250 nan 0.000 0.463 38 R N 0.129 120.630 120.500 0.001 0.000 3.150 38 R HA 0.459 4.799 4.340 0.000 0.000 0.236 38 R C -1.336 175.003 176.300 0.065 0.000 1.469 38 R CA -0.401 55.740 56.100 0.067 0.000 1.045 38 R CB 1.651 32.063 30.300 0.186 0.000 1.481 38 R HN 0.848 nan 8.270 nan 0.000 0.506 39 S N -0.622 115.121 115.700 0.071 0.000 2.611 39 S HA 0.504 4.974 4.470 0.000 0.000 0.270 39 S C -1.765 172.855 174.600 0.033 0.000 1.131 39 S CA -1.041 57.190 58.200 0.051 0.000 0.826 39 S CB 1.507 64.730 63.200 0.038 0.000 1.095 39 S HN 0.601 nan 8.310 nan 0.000 0.461 40 K N 0.378 120.786 120.400 0.012 0.000 2.562 40 K HA 0.430 4.750 4.320 0.000 0.000 0.267 40 K C -1.885 174.650 176.600 -0.109 0.000 0.938 40 K CA -0.682 55.557 56.287 -0.080 0.000 0.840 40 K CB 1.764 34.171 32.500 -0.157 0.000 1.390 40 K HN 0.756 nan 8.250 nan 0.000 0.428 41 K N 2.446 122.728 120.400 -0.197 0.000 2.130 41 K HA 0.353 4.673 4.320 0.000 0.000 0.268 41 K C -1.282 175.154 176.600 -0.273 0.000 0.983 41 K CA -0.645 55.550 56.287 -0.153 0.000 0.893 41 K CB 1.047 33.477 32.500 -0.116 0.000 1.066 41 K HN 0.347 nan 8.250 nan 0.000 0.450 42 Y N 1.192 121.427 120.300 -0.108 0.000 2.425 42 Y HA 0.279 4.829 4.550 0.000 0.000 0.344 42 Y C -0.223 175.653 175.900 -0.040 0.000 0.969 42 Y CA -0.948 57.095 58.100 -0.095 0.000 1.052 42 Y CB 1.496 39.790 38.460 -0.277 0.000 1.215 42 Y HN 0.261 nan 8.280 nan 0.000 0.451 43 L N 4.054 125.385 121.223 0.181 0.000 2.356 43 L HA 0.490 4.830 4.340 0.000 0.000 0.282 43 L C 0.266 177.250 176.870 0.190 0.000 1.132 43 L CA -0.536 54.391 54.840 0.145 0.000 0.923 43 L CB -0.098 42.035 42.059 0.122 0.000 1.278 43 L HN 0.701 nan 8.230 nan 0.000 0.436 44 A N 2.162 125.067 122.820 0.142 0.000 2.340 44 A HA 0.279 4.599 4.320 0.000 0.000 0.268 44 A C -0.505 177.189 177.584 0.182 0.000 1.100 44 A CA -0.340 51.788 52.037 0.151 0.000 0.803 44 A CB 0.248 19.272 19.000 0.039 0.000 1.043 44 A HN 0.700 nan 8.150 nan 0.000 0.488 45 H N 0.888 120.015 119.070 0.095 0.000 2.604 45 H HA 0.448 5.004 4.556 0.000 0.000 0.306 45 H C -1.219 174.172 175.328 0.104 0.000 1.075 45 H CA -0.244 55.856 56.048 0.088 0.000 1.357 45 H CB 0.910 30.719 29.762 0.078 0.000 1.426 45 H HN 0.520 nan 8.280 nan 0.000 0.470 46 D N 7.045 127.298 120.400 -0.246 0.000 2.434 46 D HA 0.173 4.813 4.640 0.000 0.000 0.275 46 D C -1.966 174.146 176.300 -0.314 0.000 1.172 46 D CA -2.338 51.580 54.000 -0.137 0.000 0.916 46 D CB 1.214 42.069 40.800 0.092 0.000 1.041 46 D HN 0.424 nan 8.370 nan 0.000 0.501 47 P HA -0.063 nan 4.420 nan 0.000 0.231 47 P C 0.192 177.422 177.300 -0.116 0.000 1.158 47 P CA 0.749 63.675 63.100 -0.291 0.000 0.763 47 P CB 0.480 32.083 31.700 -0.163 0.000 0.805 48 E N -0.432 119.704 120.200 -0.106 0.000 2.630 48 E HA 0.073 4.423 4.350 0.000 0.000 0.218 48 E C -0.240 176.305 176.600 -0.093 0.000 0.977 48 E CA -0.311 56.036 56.400 -0.087 0.000 1.038 48 E CB 0.110 29.751 29.700 -0.099 0.000 1.051 48 E HN 0.191 nan 8.360 nan 0.000 0.487 49 E N 1.396 121.551 120.200 -0.076 0.000 2.202 49 E HA -0.278 4.072 4.350 0.000 0.000 0.214 49 E C 0.670 177.216 176.600 -0.090 0.000 1.303 49 E CA 0.868 57.238 56.400 -0.049 0.000 0.714 49 E CB -0.965 28.718 29.700 -0.029 0.000 1.130 49 E HN 0.429 nan 8.360 nan 0.000 0.356 50 K N -0.929 119.353 120.400 -0.198 0.000 2.353 50 K HA 0.064 4.384 4.320 0.000 0.000 0.195 50 K C 0.019 176.405 176.600 -0.357 0.000 1.031 50 K CA 0.068 56.174 56.287 -0.301 0.000 1.079 50 K CB 0.370 32.624 32.500 -0.410 0.000 0.857 50 K HN 0.121 nan 8.250 nan 0.000 0.535 51 Y N 3.426 123.714 120.300 -0.020 0.000 2.335 51 Y HA 0.236 4.786 4.550 0.000 0.000 0.339 51 Y C 0.164 176.058 175.900 -0.011 0.000 0.987 51 Y CA -1.170 56.921 58.100 -0.015 0.000 1.140 51 Y CB 1.072 39.522 38.460 -0.017 0.000 1.173 51 Y HN -0.075 nan 8.280 nan 0.000 0.486 52 K N 2.442 122.919 120.400 0.129 0.000 2.168 52 K HA 0.427 4.747 4.320 0.000 0.000 0.239 52 K C -0.762 175.880 176.600 0.071 0.000 0.999 52 K CA -1.218 55.114 56.287 0.075 0.000 0.900 52 K CB 1.433 33.958 32.500 0.043 0.000 1.111 52 K HN 0.526 nan 8.250 nan 0.000 0.452 53 L N 1.106 122.360 121.223 0.052 0.000 2.559 53 L HA 0.131 4.471 4.340 0.000 0.000 0.282 53 L C 0.957 177.850 176.870 0.038 0.000 1.232 53 L CA 2.357 57.224 54.840 0.044 0.000 0.885 53 L CB -0.674 41.412 42.059 0.044 0.000 1.131 53 L HN 1.009 nan 8.230 nan 0.000 0.498 54 G N 2.491 111.308 108.800 0.027 0.000 2.171 54 G HA2 -0.195 3.765 3.960 0.000 0.000 0.238 54 G HA3 -0.195 3.765 3.960 0.000 0.000 0.238 54 G C -0.384 174.527 174.900 0.018 0.000 1.039 54 G CA 0.093 45.205 45.100 0.020 0.000 0.759 54 G HN 0.714 nan 8.290 nan 0.000 0.501 55 D N -0.340 120.070 120.400 0.016 0.000 2.256 55 D HA 0.507 5.147 4.640 0.000 0.000 0.246 55 D C 0.352 176.639 176.300 -0.022 0.000 1.042 55 D CA -0.471 53.540 54.000 0.018 0.000 0.841 55 D CB 2.139 42.979 40.800 0.067 0.000 1.223 55 D HN 0.076 nan 8.370 nan 0.000 0.470 56 V N 2.227 122.127 119.914 -0.022 0.000 2.455 56 V HA 0.343 4.463 4.120 0.000 0.000 0.273 56 V C 0.673 176.725 176.094 -0.071 0.000 1.045 56 V CA -0.345 61.928 62.300 -0.047 0.000 0.976 56 V CB 0.891 32.696 31.823 -0.031 0.000 0.993 56 V HN 0.452 nan 8.190 nan 0.000 0.475 57 V N 2.324 122.164 119.914 -0.124 0.000 3.158 57 V HA 0.732 4.852 4.120 0.000 0.000 0.311 57 V C -0.641 175.351 176.094 -0.170 0.000 1.181 57 V CA -0.945 61.242 62.300 -0.188 0.000 1.054 57 V CB 2.400 34.009 31.823 -0.357 0.000 1.085 57 V HN 0.748 nan 8.190 nan 0.000 0.446 58 E N 1.266 121.361 120.200 -0.175 0.000 2.183 58 E HA 0.602 4.952 4.350 0.000 0.000 0.271 58 E C -1.454 175.056 176.600 -0.150 0.000 0.919 58 E CA -0.823 55.494 56.400 -0.137 0.000 0.781 58 E CB 2.150 31.800 29.700 -0.083 0.000 1.140 58 E HN 0.525 nan 8.360 nan 0.000 0.402 59 I N 3.475 123.948 120.570 -0.161 0.000 2.433 59 I HA 0.413 4.583 4.170 0.000 0.000 0.292 59 I C -0.117 175.993 176.117 -0.012 0.000 1.001 59 I CA -0.689 60.527 61.300 -0.140 0.000 1.119 59 I CB 1.278 39.061 38.000 -0.361 0.000 1.289 59 I HN 0.560 nan 8.210 nan 0.000 0.438 60 I N 4.502 125.156 120.570 0.141 0.000 2.441 60 I HA 0.299 4.469 4.170 0.000 0.000 0.295 60 I C 0.519 176.810 176.117 0.290 0.000 0.994 60 I CA -0.621 60.788 61.300 0.180 0.000 1.144 60 I CB 1.745 39.792 38.000 0.078 0.000 1.314 60 I HN 0.666 nan 8.210 nan 0.000 0.445 61 E N 4.503 124.800 120.200 0.161 0.000 2.502 61 E HA 0.097 4.447 4.350 0.000 0.000 0.261 61 E C -1.139 175.321 176.600 -0.233 0.000 0.974 61 E CA 0.474 56.696 56.400 -0.296 0.000 0.936 61 E CB 0.610 30.215 29.700 -0.159 0.000 0.926 61 E HN 0.601 nan 8.360 nan 0.000 0.459 62 S N 2.956 118.438 115.700 -0.363 0.000 2.570 62 S HA 0.274 4.744 4.470 0.000 0.000 0.270 62 S C -0.980 173.512 174.600 -0.180 0.000 1.149 62 S CA -0.961 57.132 58.200 -0.179 0.000 0.837 62 S CB 1.516 64.666 63.200 -0.083 0.000 1.124 62 S HN 0.592 nan 8.310 nan 0.000 0.465 63 R N 1.557 121.990 120.500 -0.111 0.000 2.585 63 R HA 0.100 4.440 4.340 0.000 0.000 0.275 63 R C -2.718 173.519 176.300 -0.105 0.000 1.018 63 R CA -0.714 55.328 56.100 -0.097 0.000 1.072 63 R CB -0.509 29.751 30.300 -0.066 0.000 0.953 63 R HN 0.246 nan 8.270 nan 0.000 0.419 64 P HA -0.113 nan 4.420 nan 0.000 0.261 64 P C -0.045 177.200 177.300 -0.092 0.000 1.165 64 P CA 0.394 63.442 63.100 -0.087 0.000 0.759 64 P CB 0.301 31.962 31.700 -0.065 0.000 0.772 65 I N 0.894 121.402 120.570 -0.104 0.000 3.445 65 I HA 0.042 4.212 4.170 0.000 0.000 0.288 65 I C 1.144 177.198 176.117 -0.105 0.000 1.198 65 I CA 1.075 62.279 61.300 -0.160 0.000 1.417 65 I CB -0.251 37.569 38.000 -0.300 0.000 1.205 65 I HN 0.411 nan 8.210 nan 0.000 0.448 66 S N -1.242 114.424 115.700 -0.058 0.000 2.790 66 S HA 0.450 4.920 4.470 0.000 0.000 0.292 66 S C -0.483 174.112 174.600 -0.009 0.000 1.197 66 S CA -0.965 57.219 58.200 -0.026 0.000 0.851 66 S CB 1.603 64.799 63.200 -0.007 0.000 1.217 66 S HN 0.042 nan 8.310 nan 0.000 0.526 67 K N -0.095 120.306 120.400 0.001 0.000 2.136 67 K HA 0.310 4.630 4.320 0.000 0.000 0.237 67 K C 0.774 177.387 176.600 0.021 0.000 1.048 67 K CA 0.041 56.332 56.287 0.006 0.000 0.880 67 K CB 0.134 32.638 32.500 0.007 0.000 1.105 67 K HN 0.759 nan 8.250 nan 0.000 0.507 68 R N 0.212 120.728 120.500 0.026 0.000 3.968 68 R HA -0.241 4.099 4.340 0.000 0.000 0.322 68 R C -0.789 175.558 176.300 0.077 0.000 1.279 68 R CA 2.241 58.367 56.100 0.043 0.000 1.074 68 R CB -1.277 29.042 30.300 0.032 0.000 1.459 68 R HN 0.556 nan 8.270 nan 0.000 0.575 69 K N 0.085 120.526 120.400 0.068 0.000 2.527 69 K HA 0.344 4.664 4.320 0.000 0.000 0.240 69 K C -0.810 175.830 176.600 0.066 0.000 0.989 69 K CA -0.706 55.639 56.287 0.098 0.000 0.985 69 K CB 0.679 33.220 32.500 0.069 0.000 1.221 69 K HN 0.012 nan 8.250 nan 0.000 0.458 70 R N 3.036 123.606 120.500 0.117 0.000 2.834 70 R HA 0.344 4.684 4.340 0.000 0.000 0.362 70 R C -1.581 174.547 176.300 -0.287 0.000 1.147 70 R CA -0.148 55.903 56.100 -0.082 0.000 1.125 70 R CB 0.242 30.441 30.300 -0.168 0.000 1.361 70 R HN 0.368 nan 8.270 nan 0.000 0.598 71 F N -1.341 118.635 119.950 0.044 0.000 2.678 71 F HA 0.500 5.027 4.527 0.000 0.000 0.308 71 F C -0.078 175.751 175.800 0.049 0.000 1.118 71 F CA -0.847 57.166 58.000 0.022 0.000 0.959 71 F CB 1.696 40.695 39.000 -0.002 0.000 1.305 71 F HN -0.216 nan 8.300 nan 0.000 0.443 72 R N 0.519 121.170 120.500 0.253 0.000 2.854 72 R HA 0.739 5.079 4.340 0.000 0.000 0.271 72 R C -1.402 174.960 176.300 0.103 0.000 0.996 72 R CA -1.212 54.999 56.100 0.184 0.000 0.961 72 R CB 2.206 32.597 30.300 0.153 0.000 1.182 72 R HN 0.344 nan 8.270 nan 0.000 0.479 73 V N 4.416 124.358 119.914 0.047 0.000 2.153 73 V HA -0.051 4.069 4.120 0.000 0.000 0.250 73 V C 1.977 178.040 176.094 -0.053 0.000 1.334 73 V CA 0.115 62.351 62.300 -0.108 0.000 1.249 73 V CB -0.186 31.434 31.823 -0.339 0.000 1.371 73 V HN 0.715 nan 8.190 nan 0.000 0.498 74 L N 3.620 124.833 121.223 -0.018 0.000 2.054 74 L HA -0.188 4.152 4.340 0.000 0.000 0.240 74 L C 1.419 178.312 176.870 0.039 0.000 1.107 74 L CA 2.651 57.500 54.840 0.016 0.000 0.833 74 L CB -0.130 41.929 42.059 0.001 0.000 0.929 74 L HN 0.838 nan 8.230 nan 0.000 0.447 75 R N -2.303 118.198 120.500 0.001 0.000 2.929 75 R HA 0.509 4.849 4.340 0.000 0.000 0.259 75 R C -0.976 175.336 176.300 0.019 0.000 1.141 75 R CA -0.925 55.215 56.100 0.067 0.000 0.991 75 R CB 0.973 31.307 30.300 0.057 0.000 1.287 75 R HN 0.075 nan 8.270 nan 0.000 0.450 76 L N 0.094 121.385 121.223 0.113 0.000 2.431 76 L HA 0.462 4.802 4.340 0.000 0.000 0.260 76 L C -0.223 176.665 176.870 0.030 0.000 1.098 76 L CA -0.021 54.878 54.840 0.098 0.000 0.800 76 L CB 1.974 44.150 42.059 0.195 0.000 1.210 76 L HN 0.647 nan 8.230 nan 0.000 0.465 77 V N -0.092 119.831 119.914 0.016 0.000 3.449 77 V HA 0.339 4.459 4.120 0.000 0.000 0.208 77 V C -0.446 175.655 176.094 0.013 0.000 1.269 77 V CA 0.572 62.874 62.300 0.002 0.000 1.301 77 V CB 0.469 32.280 31.823 -0.021 0.000 1.306 77 V HN 0.924 nan 8.190 nan 0.000 0.531 78 E N -0.848 119.360 120.200 0.014 0.000 2.430 78 E HA 0.590 4.940 4.350 0.000 0.000 0.279 78 E C -0.543 176.072 176.600 0.025 0.000 1.003 78 E CA -0.317 56.094 56.400 0.018 0.000 0.801 78 E CB 2.128 31.833 29.700 0.008 0.000 1.313 78 E HN 0.047 nan 8.360 nan 0.000 0.459 79 S N 0.366 116.081 115.700 0.026 0.000 2.430 79 S HA 0.507 4.977 4.470 0.000 0.000 0.246 79 S C 0.586 175.199 174.600 0.021 0.000 1.155 79 S CA 0.098 58.316 58.200 0.029 0.000 1.054 79 S CB -0.167 63.049 63.200 0.028 0.000 1.154 79 S HN 1.048 nan 8.310 nan 0.000 0.482 80 G N 1.566 110.378 108.800 0.021 0.000 2.816 80 G HA2 -0.153 3.807 3.960 0.000 0.000 0.341 80 G HA3 -0.153 3.807 3.960 0.000 0.000 0.341 80 G C 0.054 174.963 174.900 0.015 0.000 0.171 80 G CA 0.606 45.716 45.100 0.017 0.000 1.218 80 G HN 0.583 nan 8.290 nan 0.000 0.433 81 R N 2.669 123.178 120.500 0.016 0.000 2.522 81 R HA 0.084 4.424 4.340 0.000 0.000 0.373 81 R C 1.481 177.791 176.300 0.018 0.000 1.062 81 R CA -0.768 55.340 56.100 0.014 0.000 1.167 81 R CB 0.053 30.358 30.300 0.009 0.000 1.378 81 R HN 0.466 nan 8.270 nan 0.000 0.662 82 M N 1.365 120.978 119.600 0.022 0.000 2.260 82 M HA -0.204 4.276 4.480 0.000 0.000 0.261 82 M C 1.735 178.053 176.300 0.030 0.000 1.066 82 M CA 1.786 57.103 55.300 0.029 0.000 1.082 82 M CB -0.728 31.888 32.600 0.026 0.000 1.388 82 M HN 0.341 nan 8.290 nan 0.000 0.419 83 D N 0.631 121.044 120.400 0.022 0.000 2.177 83 D HA -0.253 4.387 4.640 0.000 0.000 0.189 83 D C 2.026 178.343 176.300 0.028 0.000 1.002 83 D CA 1.662 55.674 54.000 0.020 0.000 0.845 83 D CB -1.027 39.781 40.800 0.013 0.000 0.960 83 D HN 0.376 nan 8.370 nan 0.000 0.447 84 L N 0.426 121.665 121.223 0.026 0.000 2.013 84 L HA -0.211 4.129 4.340 0.000 0.000 0.212 84 L C 3.061 179.968 176.870 0.063 0.000 1.073 84 L CA 1.240 56.098 54.840 0.031 0.000 0.753 84 L CB -0.539 41.528 42.059 0.013 0.000 0.890 84 L HN 0.002 nan 8.230 nan 0.000 0.432 85 V N -0.570 119.384 119.914 0.067 0.000 2.287 85 V HA -0.265 3.855 4.120 0.000 0.000 0.248 85 V C 2.551 178.723 176.094 0.128 0.000 1.053 85 V CA 1.730 64.102 62.300 0.121 0.000 1.027 85 V CB -0.591 31.289 31.823 0.094 0.000 0.646 85 V HN 0.440 nan 8.190 nan 0.000 0.447 86 E N 0.481 120.722 120.200 0.068 0.000 2.048 86 E HA -0.268 4.082 4.350 0.000 0.000 0.202 86 E C 2.240 178.860 176.600 0.034 0.000 1.021 86 E CA 1.556 57.979 56.400 0.038 0.000 0.825 86 E CB -0.482 29.231 29.700 0.021 0.000 0.756 86 E HN 0.511 nan 8.360 nan 0.000 0.454 87 K N 0.604 121.030 120.400 0.043 0.000 2.032 87 K HA -0.226 4.094 4.320 0.000 0.000 0.218 87 K C 2.174 178.807 176.600 0.055 0.000 1.054 87 K CA 1.564 57.873 56.287 0.036 0.000 0.941 87 K CB -1.378 31.149 32.500 0.045 0.000 0.720 87 K HN 0.272 nan 8.250 nan 0.000 0.449 88 Y N 1.914 122.199 120.300 -0.025 0.000 2.151 88 Y HA -0.215 4.335 4.550 0.000 0.000 0.284 88 Y C 2.100 177.981 175.900 -0.032 0.000 1.166 88 Y CA 1.461 59.546 58.100 -0.024 0.000 1.163 88 Y CB -0.429 38.028 38.460 -0.005 0.000 0.974 88 Y HN -0.017 nan 8.280 nan 0.000 0.511 89 L N -0.882 120.251 121.223 -0.149 0.000 2.023 89 L HA -0.205 4.135 4.340 0.000 0.000 0.205 89 L C 2.400 179.147 176.870 -0.206 0.000 1.073 89 L CA 0.937 55.630 54.840 -0.245 0.000 0.745 89 L CB -0.780 41.228 42.059 -0.086 0.000 0.900 89 L HN 0.183 nan 8.230 nan 0.000 0.435 90 I N 0.247 120.742 120.570 -0.125 0.000 2.163 90 I HA -0.316 3.854 4.170 0.000 0.000 0.243 90 I C 2.688 178.699 176.117 -0.177 0.000 1.085 90 I CA 1.491 62.722 61.300 -0.115 0.000 1.347 90 I CB -1.382 36.574 38.000 -0.073 0.000 1.044 90 I HN 0.391 nan 8.210 nan 0.000 0.408 91 R N 1.192 121.577 120.500 -0.191 0.000 2.133 91 R HA -0.272 4.068 4.340 0.000 0.000 0.245 91 R C 2.561 178.577 176.300 -0.473 0.000 1.137 91 R CA 2.532 58.477 56.100 -0.259 0.000 0.947 91 R CB -0.353 29.835 30.300 -0.185 0.000 0.865 91 R HN 0.350 nan 8.270 nan 0.000 0.437 92 R N 0.411 120.612 120.500 -0.500 0.000 2.070 92 R HA -0.224 4.116 4.340 0.000 0.000 0.232 92 R C 2.419 178.522 176.300 -0.329 0.000 1.138 92 R CA 2.173 57.936 56.100 -0.562 0.000 0.936 92 R CB -0.578 29.514 30.300 -0.346 0.000 0.839 92 R HN 0.432 nan 8.270 nan 0.000 0.429 93 Q N 0.183 119.872 119.800 -0.186 0.000 2.268 93 Q HA -0.273 4.067 4.340 0.000 0.000 0.213 93 Q C 1.550 177.506 176.000 -0.073 0.000 0.995 93 Q CA 2.351 58.103 55.803 -0.085 0.000 0.901 93 Q CB -0.122 28.569 28.738 -0.079 0.000 0.921 93 Q HN 0.427 nan 8.270 nan 0.000 0.421 94 N N -0.713 117.893 118.700 -0.157 0.000 2.025 94 N HA -0.196 4.544 4.740 0.000 0.000 0.194 94 N C 1.121 176.616 175.510 -0.024 0.000 1.044 94 N CA 1.659 54.639 53.050 -0.116 0.000 0.851 94 N CB -0.695 37.685 38.487 -0.178 0.000 1.036 94 N HN 0.307 nan 8.380 nan 0.000 0.422 95 Y N 1.278 121.556 120.300 -0.036 0.000 2.222 95 Y HA -0.399 4.151 4.550 0.000 0.000 0.238 95 Y C 2.424 178.311 175.900 -0.022 0.000 1.319 95 Y CA 1.945 60.028 58.100 -0.028 0.000 1.016 95 Y CB -1.318 37.120 38.460 -0.035 0.000 0.810 95 Y HN 0.331 nan 8.280 nan 0.000 0.526 96 E N 0.078 120.378 120.200 0.167 0.000 2.113 96 E HA -0.329 4.021 4.350 0.000 0.000 0.210 96 E C 2.050 178.682 176.600 0.053 0.000 1.040 96 E CA 2.483 58.930 56.400 0.079 0.000 0.847 96 E CB -0.351 29.379 29.700 0.050 0.000 0.755 96 E HN 0.566 nan 8.360 nan 0.000 0.459 97 S N -0.449 115.277 115.700 0.042 0.000 2.595 97 S HA -0.026 4.444 4.470 0.000 0.000 0.235 97 S C 1.635 176.254 174.600 0.031 0.000 0.974 97 S CA 0.470 58.685 58.200 0.026 0.000 0.942 97 S CB -0.161 63.047 63.200 0.012 0.000 0.766 97 S HN 0.334 nan 8.310 nan 0.000 0.536 98 L N 1.487 122.741 121.223 0.051 0.000 2.554 98 L HA 0.162 4.502 4.340 0.000 0.000 0.225 98 L C 2.119 179.011 176.870 0.037 0.000 1.104 98 L CA 0.250 55.120 54.840 0.050 0.000 0.866 98 L CB -0.505 41.604 42.059 0.083 0.000 1.047 98 L HN 0.405 nan 8.230 nan 0.000 0.468 99 S N 0.450 116.168 115.700 0.031 0.000 2.081 99 S HA 0.076 4.546 4.470 0.000 0.000 0.167 99 S C 0.682 175.289 174.600 0.012 0.000 1.409 99 S CA 0.228 58.438 58.200 0.016 0.000 2.079 99 S CB 0.067 63.273 63.200 0.011 0.000 0.384 99 S HN 0.077 nan 8.310 nan 0.000 0.360 100 K N 1.677 122.082 120.400 0.008 0.000 3.207 100 K HA 0.651 4.971 4.320 0.000 0.000 0.166 100 K C 0.111 176.714 176.600 0.005 0.000 1.079 100 K CA 0.129 56.420 56.287 0.006 0.000 0.818 100 K CB 0.508 33.010 32.500 0.004 0.000 0.967 100 K HN 0.806 nan 8.250 nan 0.000 0.594 101 R N 0.000 120.504 120.500 0.006 0.000 2.786 101 R HA 0.000 4.340 4.340 0.000 0.000 0.208 101 R CA 0.000 nan 56.100 nan 0.000 0.921 101 R CB 0.000 nan 30.300 nan 0.000 0.687 101 R HN 0.000 nan 8.270 nan 0.000 0.535