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 2z4n_1_U DATA FIRST_RESID 1 DATA SEQUENCE AAKIRRDDEV IVLTGKDKGK RGKVKNVLSS GKVIVEGINL VKKHQKPVPA DATA SEQUENCE LNQPGGIVEK EAAIQVSNVA IFNAATGKAD RVGFRFEDGK KVRFFKSNSE DATA SEQUENCE TI 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.431 177.584 -0.254 0.000 1.274 1 A CA 0.000 51.622 52.037 -0.692 0.000 0.836 1 A CB 0.000 18.254 19.000 -1.243 0.000 0.831 2 A N 1.031 123.826 122.820 -0.040 0.000 2.498 2 A HA 0.496 4.816 4.320 -0.000 0.000 0.239 2 A C 1.195 178.907 177.584 0.212 0.000 1.068 2 A CA 0.235 52.315 52.037 0.072 0.000 0.766 2 A CB 0.337 19.360 19.000 0.038 0.000 1.003 2 A HN 0.507 nan 8.150 nan 0.000 0.497 3 K N 0.698 121.184 120.400 0.143 0.000 2.166 3 K HA 0.117 4.437 4.320 -0.000 0.000 0.201 3 K C -0.011 176.590 176.600 0.000 0.000 1.052 3 K CA 0.955 57.287 56.287 0.075 0.000 0.969 3 K CB 0.082 32.601 32.500 0.030 0.000 0.761 3 K HN 0.654 nan 8.250 nan 0.000 0.459 4 I N 2.688 123.268 120.570 0.016 0.000 2.420 4 I HA 0.220 4.390 4.170 -0.000 0.000 0.282 4 I C 0.597 176.725 176.117 0.018 0.000 1.019 4 I CA -0.566 60.737 61.300 0.006 0.000 1.130 4 I CB 1.247 39.252 38.000 0.008 0.000 1.262 4 I HN -0.060 nan 8.210 nan 0.000 0.454 5 R N 3.130 123.642 120.500 0.020 0.000 2.900 5 R HA 0.293 4.633 4.340 -0.000 0.000 0.198 5 R C 1.208 177.520 176.300 0.020 0.000 1.053 5 R CA -0.494 55.620 56.100 0.023 0.000 1.132 5 R CB 0.122 30.438 30.300 0.027 0.000 1.041 5 R HN 0.410 nan 8.270 nan 0.000 0.499 6 R N 1.223 121.735 120.500 0.020 0.000 0.912 6 R HA -0.093 4.247 4.340 -0.000 0.000 0.066 6 R C -0.280 176.033 176.300 0.022 0.000 0.470 6 R CA 1.394 57.504 56.100 0.018 0.000 2.088 6 R CB -1.028 29.282 30.300 0.016 0.000 0.483 6 R HN 0.532 nan 8.270 nan 0.000 0.789 7 D N 1.149 121.563 120.400 0.023 0.000 2.429 7 D HA 0.122 4.762 4.640 -0.000 0.000 0.253 7 D C -1.027 175.296 176.300 0.038 0.000 1.294 7 D CA 0.500 54.516 54.000 0.026 0.000 1.063 7 D CB -0.040 40.774 40.800 0.024 0.000 1.096 7 D HN 0.194 nan 8.370 nan 0.000 0.516 8 D N 1.122 121.547 120.400 0.041 0.000 2.375 8 D HA 0.148 4.788 4.640 -0.000 0.000 0.247 8 D C -0.056 176.284 176.300 0.066 0.000 1.061 8 D CA -0.747 53.290 54.000 0.061 0.000 0.834 8 D CB 1.287 42.121 40.800 0.056 0.000 1.247 8 D HN 0.112 nan 8.370 nan 0.000 0.489 9 E N 1.872 122.129 120.200 0.095 0.000 1.985 9 E HA 0.250 4.600 4.350 -0.000 0.000 0.268 9 E C -0.439 176.238 176.600 0.129 0.000 1.219 9 E CA -0.466 55.988 56.400 0.090 0.000 0.942 9 E CB -0.081 29.690 29.700 0.119 0.000 1.045 9 E HN 0.283 nan 8.360 nan 0.000 0.413 10 V N 2.470 122.429 119.914 0.074 0.000 3.134 10 V HA 0.338 4.458 4.120 -0.000 0.000 0.313 10 V C 0.962 177.095 176.094 0.065 0.000 1.069 10 V CA -0.673 61.682 62.300 0.093 0.000 1.048 10 V CB 1.519 33.375 31.823 0.056 0.000 1.119 10 V HN 0.686 nan 8.190 nan 0.000 0.461 11 I N 0.366 121.006 120.570 0.116 0.000 3.883 11 I HA 0.278 4.448 4.170 -0.000 0.000 0.305 11 I C 0.274 176.422 176.117 0.051 0.000 1.247 11 I CA 0.601 61.958 61.300 0.096 0.000 1.350 11 I CB 1.128 39.297 38.000 0.282 0.000 1.194 11 I HN 0.717 nan 8.210 nan 0.000 0.441 12 V N 2.899 122.846 119.914 0.054 0.000 3.493 12 V HA -0.262 3.858 4.120 -0.000 0.000 0.498 12 V C -0.585 175.531 176.094 0.037 0.000 0.682 12 V CA 0.341 62.661 62.300 0.034 0.000 2.046 12 V CB -1.427 30.405 31.823 0.015 0.000 2.479 12 V HN 0.370 nan 8.190 nan 0.000 0.507 13 L N 3.459 124.701 121.223 0.032 0.000 2.892 13 L HA 0.849 5.189 4.340 -0.000 0.000 0.251 13 L C 0.006 176.889 176.870 0.020 0.000 1.339 13 L CA 0.430 55.288 54.840 0.030 0.000 0.900 13 L CB 1.000 43.078 42.059 0.032 0.000 1.246 13 L HN 0.769 nan 8.230 nan 0.000 0.524 14 T N -1.241 113.323 114.554 0.016 0.000 2.696 14 T HA 0.783 5.133 4.350 -0.000 0.000 0.291 14 T C 0.481 175.187 174.700 0.010 0.000 1.095 14 T CA 0.025 62.132 62.100 0.012 0.000 1.026 14 T CB 1.401 70.275 68.868 0.010 0.000 1.390 14 T HN 0.480 nan 8.240 nan 0.000 0.513 15 G N 0.551 109.356 108.800 0.008 0.000 2.744 15 G HA2 0.342 4.302 3.960 -0.000 0.000 0.257 15 G HA3 0.342 4.302 3.960 -0.000 0.000 0.257 15 G C 0.323 175.226 174.900 0.005 0.000 1.244 15 G CA 0.666 45.770 45.100 0.007 0.000 0.916 15 G HN 1.061 nan 8.290 nan 0.000 0.564 16 K N -1.397 119.005 120.400 0.004 0.000 5.860 16 K HA -0.236 4.084 4.320 -0.000 0.000 0.293 16 K C 0.126 176.727 176.600 0.001 0.000 0.645 16 K CA 2.229 58.517 56.287 0.002 0.000 0.970 16 K CB -1.129 31.372 32.500 0.002 0.000 0.789 16 K HN 0.531 nan 8.250 nan 0.000 0.882 17 D N 1.980 122.380 120.400 -0.001 0.000 2.558 17 D HA 0.106 4.746 4.640 -0.000 0.000 0.221 17 D C 0.713 177.013 176.300 -0.000 0.000 1.143 17 D CA 0.076 54.074 54.000 -0.003 0.000 1.010 17 D CB 0.951 41.747 40.800 -0.007 0.000 1.068 17 D HN 0.176 nan 8.370 nan 0.000 0.511 18 K N 1.030 121.432 120.400 0.003 0.000 2.217 18 K HA 0.071 4.391 4.320 -0.000 0.000 0.186 18 K C 1.072 177.679 176.600 0.012 0.000 1.082 18 K CA 0.172 56.465 56.287 0.010 0.000 1.075 18 K CB -0.700 31.807 32.500 0.012 0.000 1.448 18 K HN 0.334 nan 8.250 nan 0.000 0.464 19 G N 2.973 111.784 108.800 0.017 0.000 2.635 19 G HA2 0.010 3.970 3.960 -0.000 0.000 0.289 19 G HA3 0.010 3.970 3.960 -0.000 0.000 0.289 19 G C 0.109 175.009 174.900 -0.001 0.000 0.705 19 G CA 0.355 45.469 45.100 0.024 0.000 2.034 19 G HN 0.201 nan 8.290 nan 0.000 0.519 20 K N 0.399 120.789 120.400 -0.017 0.000 2.082 20 K HA 0.762 5.082 4.320 -0.000 0.000 0.246 20 K C 0.392 176.923 176.600 -0.114 0.000 1.061 20 K CA -0.727 55.526 56.287 -0.056 0.000 0.952 20 K CB 1.220 33.695 32.500 -0.040 0.000 1.513 20 K HN 0.329 nan 8.250 nan 0.000 0.631 21 R N -1.439 118.983 120.500 -0.131 0.000 2.739 21 R HA 0.574 4.914 4.340 -0.000 0.000 0.266 21 R C -1.453 174.775 176.300 -0.119 0.000 1.044 21 R CA -0.575 55.412 56.100 -0.188 0.000 0.885 21 R CB 2.008 32.075 30.300 -0.388 0.000 1.260 21 R HN 0.787 nan 8.270 nan 0.000 0.477 22 G N 1.775 110.520 108.800 -0.091 0.000 2.384 22 G HA2 0.191 4.151 3.960 -0.000 0.000 0.300 22 G HA3 0.191 4.151 3.960 -0.000 0.000 0.300 22 G C -1.910 172.977 174.900 -0.021 0.000 1.582 22 G CA -1.054 44.014 45.100 -0.052 0.000 0.875 22 G HN 0.221 nan 8.290 nan 0.000 0.628 23 K N 0.639 121.033 120.400 -0.011 0.000 2.349 23 K HA 0.456 4.776 4.320 -0.000 0.000 0.288 23 K C 0.520 177.124 176.600 0.007 0.000 1.058 23 K CA -0.434 55.857 56.287 0.007 0.000 0.953 23 K CB 1.519 34.024 32.500 0.009 0.000 0.997 23 K HN 0.372 nan 8.250 nan 0.000 0.477 24 V N 5.415 125.338 119.914 0.015 0.000 2.441 24 V HA -0.109 4.011 4.120 -0.000 0.000 0.279 24 V C 1.395 177.495 176.094 0.010 0.000 0.990 24 V CA 0.398 62.706 62.300 0.012 0.000 1.116 24 V CB -0.276 31.557 31.823 0.017 0.000 0.977 24 V HN 0.721 nan 8.190 nan 0.000 0.470 25 K N 3.704 124.107 120.400 0.005 0.000 2.063 25 K HA -0.126 4.194 4.320 -0.000 0.000 0.208 25 K C 0.540 177.143 176.600 0.006 0.000 1.048 25 K CA 1.850 58.140 56.287 0.004 0.000 0.928 25 K CB -0.039 32.461 32.500 0.001 0.000 0.713 25 K HN 1.010 nan 8.250 nan 0.000 0.442 26 N N -1.685 117.019 118.700 0.006 0.000 2.999 26 N HA 0.081 4.821 4.740 -0.000 0.000 0.244 26 N C -1.240 174.273 175.510 0.005 0.000 1.106 26 N CA -0.578 52.475 53.050 0.006 0.000 1.018 26 N CB 1.241 39.730 38.487 0.004 0.000 1.600 26 N HN -0.197 nan 8.380 nan 0.000 0.621 27 V N 3.072 122.990 119.914 0.007 0.000 2.843 27 V HA 0.367 4.487 4.120 -0.000 0.000 0.305 27 V C -0.251 175.845 176.094 0.004 0.000 1.065 27 V CA 0.144 62.447 62.300 0.006 0.000 1.116 27 V CB 0.840 32.668 31.823 0.008 0.000 0.968 27 V HN 0.629 nan 8.190 nan 0.000 0.487 28 L N 5.457 126.682 121.223 0.003 0.000 2.334 28 L HA 0.423 4.763 4.340 -0.000 0.000 0.276 28 L C 1.387 178.258 176.870 0.001 0.000 1.014 28 L CA -0.221 54.620 54.840 0.002 0.000 0.815 28 L CB 2.125 44.186 42.059 0.002 0.000 1.268 28 L HN 0.864 nan 8.230 nan 0.000 0.428 29 S N -1.095 114.605 115.700 -0.000 0.000 2.493 29 S HA -0.137 4.333 4.470 -0.000 0.000 0.243 29 S C 1.358 175.958 174.600 -0.001 0.000 0.991 29 S CA 1.048 59.247 58.200 -0.001 0.000 0.957 29 S CB -0.279 62.920 63.200 -0.003 0.000 0.756 29 S HN 0.657 nan 8.310 nan 0.000 0.521 30 S N 0.793 116.494 115.700 0.000 0.000 2.603 30 S HA 0.356 4.826 4.470 -0.000 0.000 0.229 30 S C 1.690 176.291 174.600 0.002 0.000 0.972 30 S CA 0.491 58.691 58.200 0.001 0.000 0.935 30 S CB -0.452 62.748 63.200 0.002 0.000 0.769 30 S HN 1.055 nan 8.310 nan 0.000 0.536 31 G N 1.279 110.080 108.800 0.002 0.000 2.199 31 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.254 31 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.254 31 G C -0.071 174.831 174.900 0.004 0.000 0.982 31 G CA 0.047 45.148 45.100 0.003 0.000 0.632 31 G HN 0.507 nan 8.290 nan 0.000 0.529 32 K N 0.205 120.607 120.400 0.004 0.000 2.118 32 K HA 0.738 5.058 4.320 -0.000 0.000 0.254 32 K C 0.283 176.886 176.600 0.005 0.000 0.961 32 K CA -0.357 55.932 56.287 0.005 0.000 0.876 32 K CB 2.798 35.301 32.500 0.004 0.000 1.077 32 K HN 0.694 nan 8.250 nan 0.000 0.440 33 V N -1.255 118.662 119.914 0.006 0.000 3.074 33 V HA 0.645 4.765 4.120 -0.000 0.000 0.314 33 V C -0.746 175.351 176.094 0.005 0.000 1.117 33 V CA -1.042 61.262 62.300 0.006 0.000 1.014 33 V CB 1.483 33.311 31.823 0.008 0.000 1.057 33 V HN 0.673 nan 8.190 nan 0.000 0.438 34 I N 2.271 122.844 120.570 0.004 0.000 2.420 34 I HA 0.517 4.687 4.170 -0.000 0.000 0.282 34 I C -0.570 175.548 176.117 0.002 0.000 1.019 34 I CA -0.838 60.463 61.300 0.002 0.000 1.130 34 I CB 1.599 39.600 38.000 0.001 0.000 1.262 34 I HN 0.394 nan 8.210 nan 0.000 0.454 35 V N 4.911 124.825 119.914 0.000 0.000 2.509 35 V HA 0.151 4.271 4.120 -0.000 0.000 0.284 35 V C 0.625 176.715 176.094 -0.007 0.000 1.047 35 V CA -0.645 61.654 62.300 -0.002 0.000 0.952 35 V CB 1.519 33.340 31.823 -0.004 0.000 0.988 35 V HN 0.775 nan 8.190 nan 0.000 0.469 36 E N 3.293 123.488 120.200 -0.009 0.000 2.558 36 E HA 0.158 4.508 4.350 -0.000 0.000 0.255 36 E C 1.100 177.690 176.600 -0.016 0.000 0.968 36 E CA 0.709 57.102 56.400 -0.012 0.000 0.939 36 E CB 0.215 29.907 29.700 -0.012 0.000 0.921 36 E HN 1.121 nan 8.360 nan 0.000 0.477 37 G N 4.700 113.491 108.800 -0.015 0.000 2.395 37 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.292 37 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.292 37 G C 0.269 175.157 174.900 -0.020 0.000 0.953 37 G CA 0.634 45.723 45.100 -0.018 0.000 1.207 37 G HN 0.583 nan 8.290 nan 0.000 0.503 38 I N -1.094 119.467 120.570 -0.016 0.000 4.456 38 I HA 0.355 4.525 4.170 -0.000 0.000 0.329 38 I C 0.536 176.646 176.117 -0.011 0.000 1.313 38 I CA -0.310 60.981 61.300 -0.015 0.000 1.205 38 I CB 0.612 38.605 38.000 -0.013 0.000 1.179 38 I HN 0.223 nan 8.210 nan 0.000 0.419 39 N N 0.764 119.458 118.700 -0.009 0.000 2.751 39 N HA 0.243 4.983 4.740 -0.000 0.000 0.234 39 N C -1.118 174.387 175.510 -0.008 0.000 1.403 39 N CA -0.249 52.797 53.050 -0.007 0.000 0.747 39 N CB 0.502 38.986 38.487 -0.004 0.000 1.326 39 N HN -0.088 nan 8.380 nan 0.000 0.532 40 L N 0.322 121.538 121.223 -0.011 0.000 2.470 40 L HA 0.410 4.750 4.340 -0.000 0.000 0.243 40 L C 1.444 178.305 176.870 -0.014 0.000 1.227 40 L CA 0.097 54.928 54.840 -0.015 0.000 0.824 40 L CB 0.530 42.578 42.059 -0.018 0.000 1.175 40 L HN 0.311 nan 8.230 nan 0.000 0.503 41 V N -2.605 117.296 119.914 -0.021 0.000 6.997 41 V HA 0.670 4.790 4.120 -0.000 0.000 0.248 41 V C -0.174 175.894 176.094 -0.043 0.000 1.621 41 V CA -0.361 61.927 62.300 -0.021 0.000 0.743 41 V CB 0.734 32.548 31.823 -0.015 0.000 1.826 41 V HN 0.595 nan 8.190 nan 0.000 0.339 42 K N -0.576 119.781 120.400 -0.072 0.000 2.908 42 K HA 0.200 4.520 4.320 -0.000 0.000 0.111 42 K C -0.131 176.298 176.600 -0.285 0.000 1.121 42 K CA -0.156 56.034 56.287 -0.161 0.000 1.042 42 K CB -0.234 32.182 32.500 -0.140 0.000 0.983 42 K HN 0.489 nan 8.250 nan 0.000 0.347 43 K N 1.468 121.791 120.400 -0.129 0.000 2.476 43 K HA -0.114 4.206 4.320 -0.000 0.000 0.273 43 K C -0.644 175.875 176.600 -0.135 0.000 1.056 43 K CA 0.864 57.116 56.287 -0.058 0.000 1.150 43 K CB 0.013 32.506 32.500 -0.012 0.000 0.838 43 K HN 0.309 nan 8.250 nan 0.000 0.486 44 H N 2.403 121.473 119.070 -0.001 0.000 2.713 44 H HA 0.051 4.607 4.556 -0.000 0.000 0.294 44 H C 0.362 175.689 175.328 -0.001 0.000 1.366 44 H CA -0.238 55.810 56.048 -0.001 0.000 1.139 44 H CB -0.118 29.643 29.762 -0.001 0.000 1.487 44 H HN 0.369 nan 8.280 nan 0.000 0.504 45 Q N 2.333 122.172 119.800 0.066 0.000 2.751 45 Q HA -0.141 4.199 4.340 -0.000 0.000 0.338 45 Q C -0.052 175.975 176.000 0.044 0.000 1.085 45 Q CA 0.672 56.501 55.803 0.044 0.000 1.123 45 Q CB 0.293 29.041 28.738 0.016 0.000 0.975 45 Q HN 0.484 nan 8.270 nan 0.000 0.399 46 K N 6.239 126.663 120.400 0.041 0.000 2.218 46 K HA 0.298 4.618 4.320 -0.000 0.000 0.276 46 K C -1.888 174.724 176.600 0.020 0.000 1.022 46 K CA -1.485 54.820 56.287 0.031 0.000 0.946 46 K CB 0.702 33.217 32.500 0.025 0.000 1.000 46 K HN 0.497 nan 8.250 nan 0.000 0.468 47 P HA -0.078 nan 4.420 nan 0.000 0.310 47 P C -0.335 176.970 177.300 0.009 0.000 1.309 47 P CA -0.135 62.972 63.100 0.011 0.000 0.753 47 P CB 0.407 32.113 31.700 0.009 0.000 1.491 48 V N -0.920 118.998 119.914 0.007 0.000 3.535 48 V HA 0.195 4.315 4.120 -0.000 0.000 0.439 48 V C -2.662 173.435 176.094 0.004 0.000 1.462 48 V CA -1.531 60.772 62.300 0.005 0.000 1.966 48 V CB 0.192 32.018 31.823 0.005 0.000 1.026 48 V HN 0.282 nan 8.190 nan 0.000 0.579 49 P HA 0.023 nan 4.420 nan 0.000 0.241 49 P C 0.245 177.547 177.300 0.003 0.000 1.093 49 P CA 1.560 64.662 63.100 0.003 0.000 0.843 49 P CB 0.106 31.808 31.700 0.003 0.000 0.760 50 A N 3.941 126.762 122.820 0.002 0.000 2.701 50 A HA 0.314 4.634 4.320 -0.000 0.000 0.197 50 A C -0.086 177.499 177.584 0.002 0.000 1.464 50 A CA -0.323 51.715 52.037 0.002 0.000 1.393 50 A CB -0.546 18.455 19.000 0.002 0.000 1.108 50 A HN 0.488 nan 8.150 nan 0.000 0.570 51 L N 0.182 121.406 121.223 0.002 0.000 1.935 51 L HA -0.219 4.121 4.340 -0.000 0.000 0.474 51 L C -0.308 176.563 176.870 0.002 0.000 1.002 51 L CA 1.127 55.968 54.840 0.001 0.000 1.232 51 L CB -0.391 41.669 42.059 0.001 0.000 1.316 51 L HN 0.947 nan 8.230 nan 0.000 0.686 52 N N 2.814 121.515 118.700 0.002 0.000 2.744 52 N HA -0.116 4.624 4.740 -0.000 0.000 0.263 52 N C -0.939 174.573 175.510 0.002 0.000 1.150 52 N CA 0.763 53.814 53.050 0.001 0.000 0.668 52 N CB -0.430 38.057 38.487 0.001 0.000 0.908 52 N HN 0.687 nan 8.380 nan 0.000 0.562 53 Q N -1.323 118.478 119.800 0.002 0.000 3.671 53 Q HA 0.131 4.471 4.340 -0.000 0.000 0.165 53 Q C -2.769 173.234 176.000 0.004 0.000 0.812 53 Q CA -0.993 54.812 55.803 0.003 0.000 1.026 53 Q CB 0.313 29.053 28.738 0.004 0.000 1.549 53 Q HN 0.170 nan 8.270 nan 0.000 0.526 54 P HA -0.037 nan 4.420 nan 0.000 0.215 54 P C 0.615 177.919 177.300 0.007 0.000 1.157 54 P CA 1.962 65.065 63.100 0.004 0.000 0.863 54 P CB 0.034 31.736 31.700 0.003 0.000 0.787 55 G N -0.513 108.291 108.800 0.007 0.000 3.399 55 G HA2 0.278 4.238 3.960 -0.000 0.000 0.685 55 G HA3 0.278 4.238 3.960 -0.000 0.000 0.685 55 G C -0.166 174.742 174.900 0.013 0.000 0.952 55 G CA -0.510 44.597 45.100 0.012 0.000 0.793 55 G HN 0.672 nan 8.290 nan 0.000 0.492 56 G N 0.418 109.226 108.800 0.013 0.000 2.634 56 G HA2 0.778 4.738 3.960 -0.000 0.000 0.309 56 G HA3 0.778 4.738 3.960 -0.000 0.000 0.309 56 G C -0.550 174.352 174.900 0.004 0.000 1.299 56 G CA -0.597 44.509 45.100 0.011 0.000 0.798 56 G HN 1.021 nan 8.290 nan 0.000 0.490 57 I N 0.123 120.681 120.570 -0.019 0.000 2.566 57 I HA 0.582 4.752 4.170 -0.000 0.000 0.303 57 I C 0.255 176.331 176.117 -0.070 0.000 0.983 57 I CA -0.674 60.584 61.300 -0.072 0.000 1.235 57 I CB 1.705 39.633 38.000 -0.121 0.000 1.386 57 I HN 0.249 nan 8.210 nan 0.000 0.494 58 V N 2.618 122.477 119.914 -0.091 0.000 3.856 58 V HA 0.492 4.612 4.120 -0.000 0.000 0.302 58 V C -0.516 175.532 176.094 -0.077 0.000 1.389 58 V CA -0.553 61.708 62.300 -0.064 0.000 0.964 58 V CB 1.666 33.465 31.823 -0.041 0.000 1.227 58 V HN 0.864 nan 8.190 nan 0.000 0.474 59 E N -0.064 120.104 120.200 -0.054 0.000 2.622 59 E HA 0.196 4.546 4.350 -0.000 0.000 0.257 59 E C -0.641 175.940 176.600 -0.031 0.000 1.058 59 E CA -0.146 56.225 56.400 -0.049 0.000 0.976 59 E CB 0.345 30.016 29.700 -0.049 0.000 1.096 59 E HN 0.557 nan 8.360 nan 0.000 0.414 60 K N 0.722 121.107 120.400 -0.025 0.000 2.284 60 K HA 0.114 4.434 4.320 -0.000 0.000 0.243 60 K C 0.774 177.366 176.600 -0.014 0.000 1.075 60 K CA 0.048 56.325 56.287 -0.017 0.000 0.868 60 K CB 0.446 32.938 32.500 -0.013 0.000 1.157 60 K HN 0.091 nan 8.250 nan 0.000 0.512 61 E N -0.760 119.434 120.200 -0.010 0.000 3.570 61 E HA 0.167 4.517 4.350 -0.000 0.000 0.298 61 E C 0.111 176.708 176.600 -0.005 0.000 1.489 61 E CA 0.513 56.908 56.400 -0.008 0.000 1.457 61 E CB 0.161 29.857 29.700 -0.006 0.000 1.247 61 E HN 0.588 nan 8.360 nan 0.000 0.778 62 A N -1.257 121.561 122.820 -0.003 0.000 1.996 62 A HA 0.521 4.841 4.320 -0.000 0.000 0.185 62 A C -0.003 177.581 177.584 0.001 0.000 1.803 62 A CA 0.832 52.869 52.037 -0.000 0.000 1.335 62 A CB 0.011 19.011 19.000 0.000 0.000 1.486 62 A HN 1.069 nan 8.150 nan 0.000 0.408 63 A N -0.639 122.181 122.820 0.001 0.000 2.416 63 A HA -0.007 4.313 4.320 -0.000 0.000 0.679 63 A C -0.355 177.231 177.584 0.003 0.000 0.152 63 A CA 0.829 52.867 52.037 0.002 0.000 0.074 63 A CB -1.666 17.336 19.000 0.002 0.000 3.935 63 A HN 1.620 nan 8.150 nan 0.000 0.542 64 I N 1.877 122.450 120.570 0.004 0.000 2.910 64 I HA 0.464 4.634 4.170 -0.000 0.000 0.310 64 I C 0.740 176.861 176.117 0.006 0.000 1.043 64 I CA -0.924 60.379 61.300 0.005 0.000 1.053 64 I CB 1.582 39.585 38.000 0.005 0.000 1.242 64 I HN 0.842 nan 8.210 nan 0.000 0.452 65 Q N 3.429 123.232 119.800 0.006 0.000 2.300 65 Q HA 0.010 4.350 4.340 -0.000 0.000 0.280 65 Q C 0.945 176.949 176.000 0.007 0.000 1.033 65 Q CA -0.004 55.803 55.803 0.006 0.000 0.903 65 Q CB 1.200 29.942 28.738 0.006 0.000 1.195 65 Q HN 0.682 nan 8.270 nan 0.000 0.386 66 V N 3.013 122.932 119.914 0.008 0.000 2.370 66 V HA -0.277 3.843 4.120 -0.000 0.000 0.252 66 V C 1.700 177.799 176.094 0.008 0.000 1.068 66 V CA 2.611 64.916 62.300 0.009 0.000 1.061 66 V CB -0.486 31.343 31.823 0.009 0.000 0.656 66 V HN 0.968 nan 8.190 nan 0.000 0.455 67 S N -0.330 115.375 115.700 0.007 0.000 2.894 67 S HA 0.039 4.509 4.470 -0.000 0.000 0.231 67 S C 1.047 175.652 174.600 0.008 0.000 0.971 67 S CA 0.766 58.969 58.200 0.006 0.000 1.005 67 S CB -0.610 62.593 63.200 0.005 0.000 0.799 67 S HN 0.747 nan 8.310 nan 0.000 0.527 68 N N 0.650 119.357 118.700 0.011 0.000 2.143 68 N HA 0.215 4.955 4.740 -0.000 0.000 0.222 68 N C 0.049 175.570 175.510 0.018 0.000 1.264 68 N CA 0.322 53.379 53.050 0.013 0.000 0.897 68 N CB 1.710 40.204 38.487 0.011 0.000 1.092 68 N HN 0.531 nan 8.380 nan 0.000 0.516 69 V N -2.526 117.400 119.914 0.021 0.000 3.164 69 V HA 1.030 5.150 4.120 -0.000 0.000 0.313 69 V C -0.898 175.220 176.094 0.039 0.000 1.188 69 V CA -1.158 61.161 62.300 0.031 0.000 1.058 69 V CB 1.742 33.583 31.823 0.029 0.000 1.110 69 V HN -0.035 nan 8.190 nan 0.000 0.453 70 A N 1.694 124.553 122.820 0.064 0.000 2.517 70 A HA 0.770 5.090 4.320 -0.000 0.000 0.297 70 A C -0.562 177.100 177.584 0.130 0.000 1.050 70 A CA -0.681 51.402 52.037 0.077 0.000 0.694 70 A CB 1.227 20.277 19.000 0.082 0.000 1.277 70 A HN 1.685 nan 8.150 nan 0.000 0.400 71 I N -0.106 120.535 120.570 0.120 0.000 2.505 71 I HA 0.300 4.470 4.170 -0.000 0.000 0.287 71 I C -0.396 175.914 176.117 0.322 0.000 1.104 71 I CA -0.076 61.344 61.300 0.200 0.000 1.387 71 I CB -0.078 38.003 38.000 0.134 0.000 1.404 71 I HN 0.505 nan 8.210 nan 0.000 0.528 72 F N 7.239 127.268 119.950 0.131 0.000 2.502 72 F HA 0.076 4.603 4.527 -0.000 0.000 0.361 72 F C 1.681 177.526 175.800 0.074 0.000 1.157 72 F CA -0.177 57.875 58.000 0.087 0.000 1.096 72 F CB 0.039 39.064 39.000 0.043 0.000 1.141 72 F HN 0.668 nan 8.300 nan 0.000 0.579 73 N N 4.246 122.856 118.700 -0.149 0.000 2.520 73 N HA -0.040 4.700 4.740 -0.000 0.000 0.185 73 N C 1.499 176.773 175.510 -0.392 0.000 1.068 73 N CA 0.691 53.426 53.050 -0.525 0.000 0.911 73 N CB 0.001 37.966 38.487 -0.871 0.000 0.961 73 N HN 0.692 nan 8.380 nan 0.000 0.446 74 A N -0.296 122.334 122.820 -0.317 0.000 4.529 74 A HA -0.375 3.945 4.320 -0.000 0.000 0.259 74 A C 1.950 179.418 177.584 -0.193 0.000 0.736 74 A CA 1.726 53.685 52.037 -0.130 0.000 1.138 74 A CB -2.404 16.614 19.000 0.030 0.000 1.079 74 A HN 0.773 nan 8.150 nan 0.000 0.725 75 A N -1.245 121.410 122.820 -0.275 0.000 1.873 75 A HA 0.182 4.502 4.320 -0.000 0.000 0.215 75 A C 2.106 179.574 177.584 -0.192 0.000 1.186 75 A CA 2.729 54.636 52.037 -0.216 0.000 0.616 75 A CB -0.711 18.137 19.000 -0.254 0.000 0.823 75 A HN 1.928 nan 8.150 nan 0.000 0.442 76 T N -4.652 109.752 114.554 -0.251 0.000 3.182 76 T HA 0.444 4.794 4.350 -0.000 0.000 0.277 76 T C 0.905 175.437 174.700 -0.279 0.000 1.013 76 T CA 0.905 62.882 62.100 -0.204 0.000 0.900 76 T CB -0.192 68.579 68.868 -0.160 0.000 1.098 76 T HN 1.779 nan 8.240 nan 0.000 0.543 77 G N 1.685 110.209 108.800 -0.459 0.000 2.372 77 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.297 77 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.297 77 G C -0.138 174.255 174.900 -0.845 0.000 1.005 77 G CA 0.639 45.298 45.100 -0.735 0.000 1.173 77 G HN 0.744 nan 8.290 nan 0.000 0.511 78 K N -1.471 118.310 120.400 -1.031 0.000 2.214 78 K HA 0.781 5.101 4.320 -0.000 0.000 0.259 78 K C -1.055 175.379 176.600 -0.276 0.000 0.675 78 K CA 0.146 56.162 56.287 -0.451 0.000 0.540 78 K CB 0.416 32.803 32.500 -0.190 0.000 1.349 78 K HN 1.348 nan 8.250 nan 0.000 0.369 79 A N 0.799 123.585 122.820 -0.057 0.000 2.539 79 A HA 0.613 4.933 4.320 -0.000 0.000 0.296 79 A C -1.825 175.805 177.584 0.077 0.000 1.073 79 A CA -0.426 51.654 52.037 0.071 0.000 0.700 79 A CB 1.389 20.446 19.000 0.095 0.000 1.296 79 A HN 0.484 nan 8.150 nan 0.000 0.405 80 D N 1.455 121.950 120.400 0.159 0.000 2.513 80 D HA 0.413 5.053 4.640 -0.000 0.000 0.295 80 D C 0.500 176.779 176.300 -0.035 0.000 1.202 80 D CA -0.189 53.865 54.000 0.090 0.000 0.849 80 D CB 0.784 41.692 40.800 0.181 0.000 1.116 80 D HN 0.630 nan 8.370 nan 0.000 0.502 81 R N -0.856 119.598 120.500 -0.076 0.000 3.682 81 R HA -0.304 4.036 4.340 -0.000 0.000 0.519 81 R C 0.941 177.052 176.300 -0.314 0.000 0.241 81 R CA 1.868 57.871 56.100 -0.163 0.000 1.619 81 R CB -1.237 28.965 30.300 -0.164 0.000 0.923 81 R HN 0.253 nan 8.270 nan 0.000 0.598 82 V N -3.005 116.635 119.914 -0.458 0.000 5.313 82 V HA 0.451 4.571 4.120 -0.000 0.000 0.120 82 V C 0.605 176.066 176.094 -1.055 0.000 1.155 82 V CA 0.187 62.053 62.300 -0.723 0.000 1.083 82 V CB -0.094 31.311 31.823 -0.697 0.000 1.455 82 V HN 1.333 nan 8.190 nan 0.000 0.640 83 G N 1.058 109.157 108.800 -1.168 0.000 2.797 83 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.686 83 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.686 83 G C -1.049 172.935 174.900 -1.528 0.000 1.452 83 G CA 0.076 44.410 45.100 -1.277 0.000 0.986 83 G HN 0.526 nan 8.290 nan 0.000 0.595 84 F N 1.456 121.217 119.950 -0.315 0.000 2.620 84 F HA 1.024 5.551 4.527 -0.000 0.000 0.320 84 F C 0.545 176.569 175.800 0.373 0.000 1.069 84 F CA -1.036 56.983 58.000 0.032 0.000 0.953 84 F CB 2.230 41.237 39.000 0.012 0.000 1.322 84 F HN 0.793 nan 8.300 nan 0.000 0.479 85 R N 0.911 121.746 120.500 0.558 0.000 4.605 85 R HA 0.286 4.626 4.340 -0.000 0.000 0.242 85 R C -2.556 173.978 176.300 0.389 0.000 0.928 85 R CA -1.483 54.859 56.100 0.403 0.000 0.997 85 R CB -0.210 30.292 30.300 0.337 0.000 1.359 85 R HN 0.703 nan 8.270 nan 0.000 0.578 86 F N 1.109 121.119 119.950 0.100 0.000 2.686 86 F HA 0.167 4.694 4.527 -0.000 0.000 0.315 86 F C 1.065 176.883 175.800 0.031 0.000 1.088 86 F CA -0.052 57.981 58.000 0.054 0.000 1.034 86 F CB 0.947 39.990 39.000 0.073 0.000 1.280 86 F HN 0.704 nan 8.300 nan 0.000 0.463 87 E N 1.763 121.802 120.200 -0.268 0.000 2.070 87 E HA -0.146 4.204 4.350 -0.000 0.000 0.197 87 E C 0.483 177.201 176.600 0.196 0.000 1.004 87 E CA 2.008 58.364 56.400 -0.073 0.000 0.805 87 E CB -0.354 29.212 29.700 -0.224 0.000 0.744 87 E HN 0.568 nan 8.360 nan 0.000 0.451 88 D N 0.399 121.124 120.400 0.543 0.000 2.423 88 D HA 0.126 4.766 4.640 -0.000 0.000 0.255 88 D C 0.489 176.958 176.300 0.282 0.000 1.174 88 D CA -0.053 54.184 54.000 0.396 0.000 1.008 88 D CB 0.734 41.774 40.800 0.400 0.000 1.101 88 D HN 0.201 nan 8.370 nan 0.000 0.516 89 G N 0.999 109.865 108.800 0.110 0.000 2.687 89 G HA2 0.191 4.151 3.960 -0.000 0.000 0.288 89 G HA3 0.191 4.151 3.960 -0.000 0.000 0.288 89 G C -0.044 174.836 174.900 -0.033 0.000 0.713 89 G CA 0.133 45.259 45.100 0.044 0.000 2.023 89 G HN 0.384 nan 8.290 nan 0.000 0.529 90 K N 1.260 121.650 120.400 -0.018 0.000 2.570 90 K HA 0.124 4.444 4.320 -0.000 0.000 0.256 90 K C 0.459 177.086 176.600 0.046 0.000 0.939 90 K CA -0.854 55.372 56.287 -0.101 0.000 0.833 90 K CB 2.139 34.384 32.500 -0.425 0.000 1.318 90 K HN 0.225 nan 8.250 nan 0.000 0.433 91 K N 1.036 121.467 120.400 0.051 0.000 1.969 91 K HA -0.048 4.272 4.320 -0.000 0.000 0.216 91 K C -0.375 176.384 176.600 0.265 0.000 1.048 91 K CA 1.724 58.091 56.287 0.135 0.000 0.948 91 K CB -0.114 32.423 32.500 0.061 0.000 0.726 91 K HN 0.423 nan 8.250 nan 0.000 0.442 92 V N 1.076 121.122 119.914 0.220 0.000 3.605 92 V HA -0.265 3.855 4.120 -0.000 0.000 0.507 92 V C -0.490 175.793 176.094 0.315 0.000 0.682 92 V CA 0.923 63.378 62.300 0.258 0.000 2.051 92 V CB -1.001 31.024 31.823 0.337 0.000 2.472 92 V HN 0.437 nan 8.190 nan 0.000 0.509 93 R N 4.525 125.114 120.500 0.148 0.000 2.457 93 R HA 0.807 5.147 4.340 -0.000 0.000 0.284 93 R C -0.414 175.847 176.300 -0.064 0.000 1.024 93 R CA -0.371 55.623 56.100 -0.175 0.000 1.025 93 R CB 1.054 31.140 30.300 -0.357 0.000 1.063 93 R HN 0.751 nan 8.270 nan 0.000 0.493 94 F N -0.668 119.141 119.950 -0.236 0.000 2.585 94 F HA 0.439 4.966 4.527 -0.000 0.000 0.319 94 F C -1.049 174.678 175.800 -0.121 0.000 1.165 94 F CA -1.819 56.127 58.000 -0.089 0.000 0.949 94 F CB 0.529 39.536 39.000 0.012 0.000 1.218 94 F HN 0.216 nan 8.300 nan 0.000 0.453 95 F N 3.875 123.846 119.950 0.035 0.000 2.612 95 F HA 0.149 4.676 4.527 -0.000 0.000 0.389 95 F C 1.162 176.989 175.800 0.046 0.000 1.055 95 F CA -0.133 57.853 58.000 -0.024 0.000 1.232 95 F CB 0.160 39.151 39.000 -0.014 0.000 1.044 95 F HN 0.396 nan 8.300 nan 0.000 0.560 96 K N 1.525 121.993 120.400 0.115 0.000 2.188 96 K HA 0.087 4.407 4.320 -0.000 0.000 0.246 96 K C 1.296 177.969 176.600 0.121 0.000 1.026 96 K CA 0.834 57.189 56.287 0.114 0.000 0.871 96 K CB 0.137 32.651 32.500 0.023 0.000 1.042 96 K HN 0.849 nan 8.250 nan 0.000 0.509 97 S N -0.555 115.199 115.700 0.090 0.000 1.616 97 S HA -0.325 4.145 4.470 -0.000 0.000 0.237 97 S C 0.705 175.337 174.600 0.053 0.000 0.811 97 S CA 1.882 60.116 58.200 0.056 0.000 1.381 97 S CB -1.718 61.502 63.200 0.034 0.000 1.728 97 S HN 0.808 nan 8.310 nan 0.000 0.522 98 N N 0.664 119.409 118.700 0.075 0.000 2.171 98 N HA 0.455 5.195 4.740 -0.000 0.000 0.212 98 N C 0.361 175.917 175.510 0.077 0.000 1.184 98 N CA 0.650 53.731 53.050 0.051 0.000 0.888 98 N CB 0.406 38.903 38.487 0.017 0.000 1.038 98 N HN 0.850 nan 8.380 nan 0.000 0.517 99 S N 0.008 115.801 115.700 0.155 0.000 3.486 99 S HA -0.236 4.234 4.470 -0.000 0.000 0.371 99 S C 1.035 175.713 174.600 0.131 0.000 1.001 99 S CA 1.071 59.369 58.200 0.163 0.000 1.164 99 S CB -1.328 61.845 63.200 -0.045 0.000 0.911 99 S HN 0.613 nan 8.310 nan 0.000 0.472 100 E N 1.467 121.790 120.200 0.205 0.000 2.160 100 E HA -0.087 4.263 4.350 -0.000 0.000 0.195 100 E C 0.490 177.220 176.600 0.215 0.000 0.991 100 E CA 1.545 58.040 56.400 0.158 0.000 0.810 100 E CB -0.323 29.430 29.700 0.088 0.000 0.742 100 E HN 0.657 nan 8.360 nan 0.000 0.466 101 T N 0.338 115.109 114.554 0.362 0.000 2.183 101 T HA -0.242 4.108 4.350 -0.000 0.000 0.552 101 T C 0.010 174.899 174.700 0.314 0.000 0.866 101 T CA 0.532 62.836 62.100 0.340 0.000 2.936 101 T CB -1.357 67.625 68.868 0.191 0.000 1.770 101 T HN 0.330 nan 8.240 nan 0.000 0.456 102 I N 0.000 120.799 120.570 0.382 0.000 2.984 102 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 102 I CA 0.000 61.508 61.300 0.347 0.000 1.566 102 I CB 0.000 38.293 38.000 0.488 0.000 1.214 102 I HN 0.000 nan 8.210 nan 0.000 0.494