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 2nzo_1_B DATA FIRST_RESID 0 DATA SEQUENCE HMAVIDDFEK LDIRTGTIVK AEEFPEARVP AIKLVIDFGT EIGIKQSSAQ DATA SEQUENCE ITKRYKPEGL INKQVIAVVN FPPRRIAGFK SEVLVLGGIP GQGDVVLLQP DATA SEQUENCE DQPVPNGTKI G 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.337 175.328 0.016 0.000 0.993 0 H CA 0.000 56.056 56.048 0.014 0.000 1.023 0 H CB 0.000 29.769 29.762 0.011 0.000 1.292 1 M N 2.337 121.945 119.600 0.014 0.000 2.185 1 M HA 0.672 5.152 4.480 0.000 0.000 0.357 1 M C 0.140 176.453 176.300 0.021 0.000 1.260 1 M CA -0.037 55.272 55.300 0.015 0.000 1.124 1 M CB 0.923 33.530 32.600 0.011 0.000 1.600 1 M HN 0.749 nan 8.290 nan 0.000 0.467 2 A N 4.485 127.320 122.820 0.025 0.000 2.269 2 A HA 0.773 5.093 4.320 0.000 0.000 0.319 2 A C -0.675 176.929 177.584 0.032 0.000 1.110 2 A CA -0.668 51.391 52.037 0.036 0.000 0.847 2 A CB 0.983 20.014 19.000 0.052 0.000 1.161 2 A HN 0.842 nan 8.150 nan 0.000 0.497 3 V N -0.841 119.099 119.914 0.043 0.000 3.019 3 V HA 0.530 4.650 4.120 0.000 0.000 0.317 3 V C 1.067 177.199 176.094 0.064 0.000 1.094 3 V CA -0.313 62.011 62.300 0.040 0.000 1.000 3 V CB 1.195 33.038 31.823 0.033 0.000 1.060 3 V HN 0.920 nan 8.190 nan 0.000 0.443 4 I N 1.534 122.138 120.570 0.057 0.000 2.315 4 I HA -0.168 4.002 4.170 0.000 0.000 0.251 4 I C 1.703 177.903 176.117 0.139 0.000 1.125 4 I CA 1.987 63.342 61.300 0.093 0.000 1.392 4 I CB -0.570 37.465 38.000 0.058 0.000 1.065 4 I HN 0.943 nan 8.210 nan 0.000 0.424 5 D N 0.498 120.951 120.400 0.088 0.000 2.149 5 D HA -0.202 4.438 4.640 0.000 0.000 0.198 5 D C 1.790 178.135 176.300 0.074 0.000 0.990 5 D CA 1.492 55.534 54.000 0.070 0.000 0.839 5 D CB -0.340 40.487 40.800 0.045 0.000 0.948 5 D HN 0.414 nan 8.370 nan 0.000 0.460 6 D N -0.187 120.267 120.400 0.090 0.000 2.097 6 D HA -0.160 4.480 4.640 0.000 0.000 0.195 6 D C 1.775 178.142 176.300 0.111 0.000 0.989 6 D CA 0.615 54.669 54.000 0.090 0.000 0.827 6 D CB -0.468 40.390 40.800 0.096 0.000 0.966 6 D HN 0.233 nan 8.370 nan 0.000 0.456 7 F N 1.851 121.809 119.950 0.012 0.000 2.186 7 F HA -0.102 4.425 4.527 0.000 0.000 0.299 7 F C 2.094 177.892 175.800 -0.004 0.000 1.090 7 F CA 1.251 59.255 58.000 0.006 0.000 1.307 7 F CB -0.013 38.990 39.000 0.004 0.000 1.019 7 F HN -0.128 nan 8.300 nan 0.000 0.489 8 E N 0.051 120.269 120.200 0.030 0.000 2.338 8 E HA -0.186 4.164 4.350 0.000 0.000 0.197 8 E C 1.871 178.394 176.600 -0.129 0.000 1.007 8 E CA 0.769 57.128 56.400 -0.068 0.000 0.849 8 E CB -0.099 29.626 29.700 0.043 0.000 0.774 8 E HN 0.477 nan 8.360 nan 0.000 0.506 9 K N 0.260 120.600 120.400 -0.100 0.000 2.283 9 K HA -0.018 4.302 4.320 0.000 0.000 0.202 9 K C 0.463 176.975 176.600 -0.146 0.000 1.048 9 K CA 0.454 56.691 56.287 -0.085 0.000 0.948 9 K CB 0.078 32.562 32.500 -0.027 0.000 0.742 9 K HN 0.101 nan 8.250 nan 0.000 0.458 10 L N 1.354 122.422 121.223 -0.258 0.000 2.334 10 L HA 0.171 4.511 4.340 0.000 0.000 0.277 10 L C -0.193 176.455 176.870 -0.370 0.000 1.075 10 L CA -0.726 53.913 54.840 -0.334 0.000 0.804 10 L CB 0.781 42.602 42.059 -0.396 0.000 1.174 10 L HN -0.077 nan 8.230 nan 0.000 0.438 11 D N 3.971 124.166 120.400 -0.341 0.000 2.454 11 D HA 0.413 5.053 4.640 0.000 0.000 0.225 11 D C -0.635 175.475 176.300 -0.316 0.000 1.081 11 D CA -0.198 53.627 54.000 -0.293 0.000 0.864 11 D CB 0.645 41.300 40.800 -0.242 0.000 1.040 11 D HN 0.246 nan 8.370 nan 0.000 0.517 12 I N 4.206 124.617 120.570 -0.266 0.000 2.354 12 I HA 0.448 4.618 4.170 0.000 0.000 0.292 12 I C 0.380 176.436 176.117 -0.101 0.000 0.989 12 I CA -0.803 60.381 61.300 -0.193 0.000 1.188 12 I CB 1.135 39.049 38.000 -0.143 0.000 1.342 12 I HN 0.009 nan 8.210 nan 0.000 0.457 13 R N 2.907 123.368 120.500 -0.065 0.000 2.771 13 R HA 0.476 4.817 4.340 0.000 0.000 0.274 13 R C -0.611 175.804 176.300 0.192 0.000 0.987 13 R CA -0.802 55.321 56.100 0.038 0.000 0.908 13 R CB 2.224 32.514 30.300 -0.017 0.000 1.213 13 R HN 0.730 nan 8.270 nan 0.000 0.468 14 T N -1.425 113.240 114.554 0.185 0.000 2.909 14 T HA 0.747 5.097 4.350 0.000 0.000 0.289 14 T C 0.446 175.241 174.700 0.158 0.000 1.005 14 T CA -0.463 61.732 62.100 0.159 0.000 1.084 14 T CB 1.703 70.610 68.868 0.065 0.000 0.975 14 T HN 0.626 nan 8.240 nan 0.000 0.509 15 G N 0.693 109.427 108.800 -0.110 0.000 2.695 15 G HA2 0.599 4.559 3.960 0.000 0.000 0.290 15 G HA3 0.599 4.559 3.960 0.000 0.000 0.290 15 G C -1.189 173.490 174.900 -0.369 0.000 1.410 15 G CA -0.873 43.905 45.100 -0.537 0.000 0.844 15 G HN 0.806 nan 8.290 nan 0.000 0.478 16 T N 1.142 115.487 114.554 -0.349 0.000 2.779 16 T HA 0.422 4.772 4.350 0.000 0.000 0.280 16 T C 0.408 174.981 174.700 -0.212 0.000 0.987 16 T CA -0.155 61.819 62.100 -0.210 0.000 0.966 16 T CB 1.090 69.877 68.868 -0.135 0.000 0.933 16 T HN 0.368 nan 8.240 nan 0.000 0.442 17 I N 3.939 124.416 120.570 -0.155 0.000 2.581 17 I HA 0.020 4.190 4.170 0.000 0.000 0.285 17 I C 1.482 177.548 176.117 -0.085 0.000 1.129 17 I CA 0.074 61.303 61.300 -0.117 0.000 1.397 17 I CB 0.687 38.633 38.000 -0.091 0.000 1.399 17 I HN 0.531 nan 8.210 nan 0.000 0.537 18 V N 2.394 122.262 119.914 -0.077 0.000 3.661 18 V HA 0.330 4.450 4.120 0.000 0.000 0.271 18 V C 0.462 176.536 176.094 -0.034 0.000 1.315 18 V CA 0.220 62.488 62.300 -0.053 0.000 1.072 18 V CB -0.202 31.588 31.823 -0.055 0.000 0.830 18 V HN 0.747 nan 8.190 nan 0.000 0.443 19 K N 0.373 120.755 120.400 -0.029 0.000 2.542 19 K HA 0.786 5.106 4.320 0.000 0.000 0.259 19 K C -1.658 174.932 176.600 -0.016 0.000 0.932 19 K CA 0.073 56.350 56.287 -0.016 0.000 0.820 19 K CB 2.409 34.905 32.500 -0.006 0.000 1.345 19 K HN 0.406 nan 8.250 nan 0.000 0.432 20 A N 3.087 125.897 122.820 -0.016 0.000 2.488 20 A HA 0.597 4.917 4.320 0.000 0.000 0.295 20 A C -1.677 175.895 177.584 -0.020 0.000 1.045 20 A CA -0.643 51.381 52.037 -0.021 0.000 0.703 20 A CB 1.504 20.493 19.000 -0.018 0.000 1.271 20 A HN 0.722 nan 8.150 nan 0.000 0.400 21 E N 1.044 121.222 120.200 -0.037 0.000 2.356 21 E HA 0.363 4.713 4.350 0.000 0.000 0.275 21 E C -1.037 175.549 176.600 -0.024 0.000 0.904 21 E CA -0.974 55.407 56.400 -0.032 0.000 0.757 21 E CB 1.763 31.431 29.700 -0.054 0.000 1.232 21 E HN 0.629 nan 8.360 nan 0.000 0.442 22 E N 1.026 121.231 120.200 0.010 0.000 2.437 22 E HA 0.016 4.366 4.350 0.000 0.000 0.263 22 E C -0.838 175.816 176.600 0.090 0.000 1.030 22 E CA 0.455 56.882 56.400 0.045 0.000 0.934 22 E CB 0.338 30.062 29.700 0.041 0.000 0.943 22 E HN 0.280 nan 8.360 nan 0.000 0.444 23 F N 5.618 125.510 119.950 -0.097 0.000 2.449 23 F HA 0.300 4.827 4.527 0.000 0.000 0.344 23 F C -1.885 173.866 175.800 -0.082 0.000 1.180 23 F CA -2.981 54.940 58.000 -0.132 0.000 1.209 23 F CB 0.900 39.771 39.000 -0.215 0.000 1.440 23 F HN 0.204 nan 8.300 nan 0.000 0.526 24 P HA -0.052 nan 4.420 nan 0.000 0.233 24 P C 0.519 177.766 177.300 -0.088 0.000 1.167 24 P CA 0.933 64.034 63.100 0.002 0.000 0.770 24 P CB 0.434 32.152 31.700 0.031 0.000 0.837 25 E N 0.178 120.315 120.200 -0.104 0.000 2.435 25 E HA 0.149 4.499 4.350 0.000 0.000 0.195 25 E C 1.051 177.398 176.600 -0.422 0.000 1.029 25 E CA 0.035 56.335 56.400 -0.167 0.000 0.865 25 E CB -0.504 29.220 29.700 0.040 0.000 0.833 25 E HN 0.240 nan 8.360 nan 0.000 0.510 26 A N 0.951 123.265 122.820 -0.844 0.000 2.407 26 A HA 0.144 4.464 4.320 0.000 0.000 0.248 26 A C 1.263 178.643 177.584 -0.339 0.000 1.082 26 A CA -0.124 51.462 52.037 -0.752 0.000 0.785 26 A CB 0.501 18.926 19.000 -0.959 0.000 1.020 26 A HN 0.191 nan 8.150 nan 0.000 0.489 27 R N 1.253 121.620 120.500 -0.221 0.000 2.066 27 R HA -0.023 4.317 4.340 0.000 0.000 0.232 27 R C -0.020 176.213 176.300 -0.111 0.000 1.131 27 R CA 1.470 57.491 56.100 -0.131 0.000 0.955 27 R CB -0.178 30.070 30.300 -0.087 0.000 0.851 27 R HN 0.525 nan 8.270 nan 0.000 0.432 28 V N 3.180 123.027 119.914 -0.111 0.000 2.439 28 V HA 0.271 4.391 4.120 0.000 0.000 0.282 28 V C -2.157 173.880 176.094 -0.094 0.000 1.039 28 V CA -2.015 60.239 62.300 -0.077 0.000 0.913 28 V CB 1.298 33.094 31.823 -0.046 0.000 0.983 28 V HN 0.262 nan 8.190 nan 0.000 0.460 29 P HA 0.262 nan 4.420 nan 0.000 0.263 29 P C -0.412 176.871 177.300 -0.028 0.000 1.175 29 P CA 0.620 63.690 63.100 -0.051 0.000 0.761 29 P CB 0.445 32.133 31.700 -0.019 0.000 0.794 30 A N 3.149 125.960 122.820 -0.014 0.000 2.599 30 A HA 0.762 5.082 4.320 0.000 0.000 0.290 30 A C -1.465 176.180 177.584 0.102 0.000 1.101 30 A CA -0.547 51.518 52.037 0.048 0.000 0.674 30 A CB 1.104 20.138 19.000 0.057 0.000 1.277 30 A HN 0.402 nan 8.150 nan 0.000 0.419 31 I N 0.844 121.465 120.570 0.086 0.000 2.498 31 I HA 0.312 4.482 4.170 0.000 0.000 0.290 31 I C -0.271 175.816 176.117 -0.050 0.000 1.032 31 I CA -0.565 60.757 61.300 0.037 0.000 1.073 31 I CB 2.286 40.300 38.000 0.023 0.000 1.251 31 I HN 0.571 nan 8.210 nan 0.000 0.426 32 K N 6.764 127.039 120.400 -0.208 0.000 2.349 32 K HA 0.498 4.818 4.320 0.000 0.000 0.288 32 K C -0.999 175.530 176.600 -0.118 0.000 1.058 32 K CA -0.198 55.831 56.287 -0.429 0.000 0.953 32 K CB 0.771 32.840 32.500 -0.717 0.000 0.997 32 K HN 0.423 nan 8.250 nan 0.000 0.477 33 L N 2.894 124.128 121.223 0.019 0.000 2.334 33 L HA 0.525 4.865 4.340 0.000 0.000 0.273 33 L C -0.448 176.486 176.870 0.107 0.000 1.013 33 L CA -1.304 53.564 54.840 0.047 0.000 0.816 33 L CB 1.835 43.915 42.059 0.035 0.000 1.278 33 L HN 0.237 nan 8.230 nan 0.000 0.431 34 V N 3.713 123.654 119.914 0.046 0.000 2.448 34 V HA 0.527 4.647 4.120 0.000 0.000 0.295 34 V C -0.247 175.826 176.094 -0.035 0.000 1.025 34 V CA -0.326 61.993 62.300 0.032 0.000 0.859 34 V CB 2.047 33.882 31.823 0.020 0.000 0.988 34 V HN 0.498 nan 8.190 nan 0.000 0.431 35 I N 3.222 123.753 120.570 -0.066 0.000 2.533 35 I HA 0.407 4.577 4.170 0.000 0.000 0.290 35 I C -0.954 174.967 176.117 -0.326 0.000 1.056 35 I CA -0.519 60.625 61.300 -0.260 0.000 1.057 35 I CB 2.285 40.039 38.000 -0.410 0.000 1.240 35 I HN 0.471 nan 8.210 nan 0.000 0.423 36 D N 5.517 125.708 120.400 -0.348 0.000 2.347 36 D HA 0.243 4.883 4.640 0.000 0.000 0.235 36 D C -0.117 175.972 176.300 -0.351 0.000 1.149 36 D CA -0.057 53.806 54.000 -0.228 0.000 0.850 36 D CB 0.622 41.342 40.800 -0.133 0.000 1.061 36 D HN 0.271 nan 8.370 nan 0.000 0.487 37 F N 2.263 122.201 119.950 -0.021 0.000 2.645 37 F HA 0.330 4.858 4.527 0.000 0.000 0.300 37 F C 1.635 177.422 175.800 -0.022 0.000 1.115 37 F CA 0.350 58.336 58.000 -0.024 0.000 1.355 37 F CB 0.034 39.016 39.000 -0.031 0.000 1.026 37 F HN 0.561 nan 8.300 nan 0.000 0.536 38 G N 0.495 109.344 108.800 0.081 0.000 2.795 38 G HA2 -0.262 3.698 3.960 0.000 0.000 0.664 38 G HA3 -0.262 3.698 3.960 0.000 0.000 0.664 38 G C 0.780 175.714 174.900 0.056 0.000 1.381 38 G CA -0.193 44.939 45.100 0.054 0.000 0.853 38 G HN 0.334 nan 8.290 nan 0.000 0.545 39 T N -2.540 112.033 114.554 0.031 0.000 3.088 39 T HA 0.145 4.495 4.350 0.000 0.000 0.259 39 T C 1.704 176.415 174.700 0.018 0.000 1.122 39 T CA 1.705 63.818 62.100 0.022 0.000 1.095 39 T CB 0.243 69.118 68.868 0.011 0.000 0.930 39 T HN 0.819 nan 8.240 nan 0.000 0.508 40 E N 0.475 120.687 120.200 0.019 0.000 2.112 40 E HA -0.052 4.298 4.350 0.000 0.000 0.190 40 E C 1.562 178.164 176.600 0.003 0.000 0.979 40 E CA 0.741 57.145 56.400 0.007 0.000 0.814 40 E CB -0.040 29.661 29.700 0.002 0.000 0.762 40 E HN 0.496 nan 8.360 nan 0.000 0.460 41 I N -0.012 120.571 120.570 0.022 0.000 2.628 41 I HA 0.217 4.387 4.170 0.000 0.000 0.255 41 I C 1.307 177.445 176.117 0.035 0.000 1.119 41 I CA 1.281 62.584 61.300 0.005 0.000 1.448 41 I CB 0.366 38.361 38.000 -0.009 0.000 1.133 41 I HN 0.343 nan 8.210 nan 0.000 0.438 42 G N 0.773 109.621 108.800 0.080 0.000 2.466 42 G HA2 -0.062 3.898 3.960 0.000 0.000 0.316 42 G HA3 -0.062 3.898 3.960 0.000 0.000 0.316 42 G C -0.819 174.163 174.900 0.137 0.000 1.270 42 G CA -0.774 44.372 45.100 0.076 0.000 0.982 42 G HN -0.026 nan 8.290 nan 0.000 0.506 43 I N 1.057 121.683 120.570 0.092 0.000 2.354 43 I HA 0.548 4.718 4.170 0.000 0.000 0.292 43 I C 0.018 176.199 176.117 0.107 0.000 0.989 43 I CA -0.732 60.620 61.300 0.086 0.000 1.188 43 I CB 1.381 39.395 38.000 0.025 0.000 1.342 43 I HN 0.394 nan 8.210 nan 0.000 0.457 44 K N 5.412 125.917 120.400 0.176 0.000 2.375 44 K HA 0.511 4.831 4.320 0.000 0.000 0.249 44 K C -0.581 176.096 176.600 0.129 0.000 0.942 44 K CA -0.803 55.588 56.287 0.172 0.000 0.806 44 K CB 2.681 35.353 32.500 0.286 0.000 1.227 44 K HN 0.521 nan 8.250 nan 0.000 0.430 45 Q N 0.445 120.272 119.800 0.046 0.000 2.230 45 Q HA 0.428 4.769 4.340 0.000 0.000 0.248 45 Q C -0.589 175.505 176.000 0.157 0.000 0.915 45 Q CA -0.391 55.444 55.803 0.053 0.000 0.900 45 Q CB 1.826 30.394 28.738 -0.283 0.000 1.229 45 Q HN 0.453 nan 8.270 nan 0.000 0.439 46 S N 0.499 116.386 115.700 0.312 0.000 2.540 46 S HA 0.364 4.834 4.470 0.000 0.000 0.275 46 S C -1.398 173.424 174.600 0.370 0.000 1.123 46 S CA -0.603 57.787 58.200 0.317 0.000 0.907 46 S CB 1.801 65.125 63.200 0.207 0.000 1.081 46 S HN 0.479 nan 8.310 nan 0.000 0.476 47 S N 2.924 118.845 115.700 0.368 0.000 2.410 47 S HA 0.711 5.181 4.470 0.000 0.000 0.304 47 S C -0.399 174.295 174.600 0.157 0.000 1.095 47 S CA -0.393 57.930 58.200 0.204 0.000 1.089 47 S CB 0.121 63.519 63.200 0.331 0.000 0.968 47 S HN 0.955 nan 8.310 nan 0.000 0.480 48 A N 4.997 127.877 122.820 0.100 0.000 2.311 48 A HA 0.464 4.784 4.320 0.000 0.000 0.306 48 A C -0.048 177.575 177.584 0.064 0.000 1.189 48 A CA -0.706 51.375 52.037 0.073 0.000 0.791 48 A CB 0.718 19.739 19.000 0.035 0.000 1.172 48 A HN 0.850 nan 8.150 nan 0.000 0.481 49 Q N 2.399 122.237 119.800 0.063 0.000 3.159 49 Q HA 0.184 4.524 4.340 0.000 0.000 0.280 49 Q C 0.321 176.365 176.000 0.073 0.000 1.403 49 Q CA 0.262 56.098 55.803 0.055 0.000 0.957 49 Q CB -0.644 28.119 28.738 0.042 0.000 1.729 49 Q HN 0.798 nan 8.270 nan 0.000 0.551 50 I N -3.106 117.517 120.570 0.088 0.000 3.833 50 I HA 0.170 4.340 4.170 0.000 0.000 0.328 50 I C 1.238 177.486 176.117 0.218 0.000 1.554 50 I CA -0.299 61.099 61.300 0.163 0.000 1.116 50 I CB 0.341 38.386 38.000 0.075 0.000 1.182 50 I HN 0.066 nan 8.210 nan 0.000 0.459 51 T N -2.500 112.128 114.554 0.124 0.000 3.085 51 T HA -0.009 4.341 4.350 0.000 0.000 0.263 51 T C 1.619 176.361 174.700 0.071 0.000 1.127 51 T CA 0.853 63.011 62.100 0.097 0.000 1.103 51 T CB -0.054 68.847 68.868 0.054 0.000 0.921 51 T HN 0.490 nan 8.240 nan 0.000 0.510 52 K N 1.184 121.624 120.400 0.067 0.000 2.057 52 K HA -0.003 4.317 4.320 0.000 0.000 0.207 52 K C 2.278 178.857 176.600 -0.035 0.000 1.049 52 K CA 0.990 57.288 56.287 0.019 0.000 0.931 52 K CB 0.081 32.594 32.500 0.021 0.000 0.714 52 K HN 0.326 nan 8.250 nan 0.000 0.440 53 R N -1.566 118.883 120.500 -0.085 0.000 2.446 53 R HA 0.145 4.485 4.340 0.000 0.000 0.254 53 R C -0.323 175.665 176.300 -0.520 0.000 0.918 53 R CA -0.083 55.810 56.100 -0.346 0.000 1.069 53 R CB 0.684 30.659 30.300 -0.542 0.000 1.194 53 R HN 0.058 nan 8.270 nan 0.000 0.534 54 Y N 0.744 121.049 120.300 0.009 0.000 2.536 54 Y HA 0.440 4.990 4.550 -0.000 0.000 0.347 54 Y C -0.154 175.750 175.900 0.007 0.000 1.000 54 Y CA -1.039 57.066 58.100 0.008 0.000 1.051 54 Y CB 1.854 40.321 38.460 0.011 0.000 1.259 54 Y HN -0.356 nan 8.280 nan 0.000 0.468 55 K N 2.058 122.560 120.400 0.170 0.000 2.385 55 K HA 0.380 4.700 4.320 0.000 0.000 0.248 55 K C -2.357 174.297 176.600 0.090 0.000 0.955 55 K CA -1.997 54.348 56.287 0.097 0.000 0.816 55 K CB 1.981 34.514 32.500 0.056 0.000 1.250 55 K HN 0.199 nan 8.250 nan 0.000 0.434 56 P HA -0.222 nan 4.420 nan 0.000 0.216 56 P C 0.165 177.483 177.300 0.031 0.000 1.154 56 P CA 1.477 64.598 63.100 0.034 0.000 0.865 56 P CB 0.248 31.960 31.700 0.020 0.000 0.789 57 E N -1.168 119.050 120.200 0.031 0.000 2.338 57 E HA -0.022 4.328 4.350 0.000 0.000 0.197 57 E C 1.966 178.586 176.600 0.032 0.000 1.007 57 E CA 1.219 57.634 56.400 0.025 0.000 0.849 57 E CB -1.084 28.628 29.700 0.020 0.000 0.774 57 E HN 0.282 nan 8.360 nan 0.000 0.506 58 G N -0.417 108.415 108.800 0.053 0.000 3.088 58 G HA2 0.099 4.059 3.960 0.000 0.000 0.217 58 G HA3 0.099 4.059 3.960 0.000 0.000 0.217 58 G C 1.064 176.009 174.900 0.076 0.000 1.159 58 G CA -0.194 44.947 45.100 0.069 0.000 0.760 58 G HN 0.147 nan 8.290 nan 0.000 0.550 59 L N 0.003 121.255 121.223 0.047 0.000 2.556 59 L HA 0.365 4.705 4.340 0.000 0.000 0.226 59 L C 0.357 177.219 176.870 -0.013 0.000 1.089 59 L CA -0.376 54.471 54.840 0.011 0.000 0.864 59 L CB 0.204 42.250 42.059 -0.022 0.000 1.067 59 L HN 0.004 nan 8.230 nan 0.000 0.477 60 I N 1.172 121.738 120.570 -0.006 0.000 2.648 60 I HA -0.044 4.126 4.170 0.000 0.000 0.284 60 I C 0.837 176.943 176.117 -0.020 0.000 1.153 60 I CA 0.543 61.832 61.300 -0.018 0.000 1.426 60 I CB -0.045 37.948 38.000 -0.012 0.000 1.381 60 I HN 0.279 nan 8.210 nan 0.000 0.571 61 N N 1.845 120.524 118.700 -0.034 0.000 2.948 61 N HA -0.201 4.539 4.740 0.000 0.000 0.239 61 N C -0.322 175.167 175.510 -0.035 0.000 0.954 61 N CA 0.648 53.678 53.050 -0.034 0.000 0.941 61 N CB -0.905 37.569 38.487 -0.022 0.000 1.101 61 N HN 0.560 nan 8.380 nan 0.000 0.579 62 K N 1.603 121.979 120.400 -0.039 0.000 2.322 62 K HA 0.170 4.490 4.320 0.000 0.000 0.283 62 K C 0.031 176.595 176.600 -0.060 0.000 1.042 62 K CA 0.075 56.339 56.287 -0.037 0.000 0.958 62 K CB 0.594 33.071 32.500 -0.039 0.000 0.984 62 K HN 0.151 nan 8.250 nan 0.000 0.473 63 Q N 2.202 121.975 119.800 -0.046 0.000 2.296 63 Q HA 0.188 4.528 4.340 0.000 0.000 0.262 63 Q C -0.131 175.845 176.000 -0.040 0.000 0.981 63 Q CA -0.482 55.290 55.803 -0.052 0.000 0.905 63 Q CB 1.000 29.720 28.738 -0.030 0.000 1.186 63 Q HN 0.391 nan 8.270 nan 0.000 0.399 64 V N -0.331 119.552 119.914 -0.052 0.000 3.158 64 V HA 0.646 4.766 4.120 0.000 0.000 0.315 64 V C -0.646 175.476 176.094 0.047 0.000 1.148 64 V CA -1.149 61.141 62.300 -0.016 0.000 1.042 64 V CB 1.970 33.771 31.823 -0.038 0.000 1.101 64 V HN 0.504 nan 8.190 nan 0.000 0.448 65 I N 1.544 122.161 120.570 0.077 0.000 2.436 65 I HA 0.894 5.064 4.170 0.000 0.000 0.289 65 I C 0.151 176.342 176.117 0.123 0.000 1.010 65 I CA -0.546 60.819 61.300 0.109 0.000 1.098 65 I CB 0.919 38.963 38.000 0.072 0.000 1.266 65 I HN 1.149 nan 8.210 nan 0.000 0.434 66 A N 5.652 128.550 122.820 0.131 0.000 2.572 66 A HA 0.754 5.074 4.320 0.000 0.000 0.295 66 A C -1.109 176.383 177.584 -0.153 0.000 1.072 66 A CA -0.571 51.489 52.037 0.039 0.000 0.691 66 A CB 1.665 20.757 19.000 0.153 0.000 1.291 66 A HN 0.318 nan 8.150 nan 0.000 0.404 67 V N 2.448 122.221 119.914 -0.235 0.000 2.455 67 V HA 0.278 4.398 4.120 0.000 0.000 0.273 67 V C 1.237 177.010 176.094 -0.536 0.000 1.045 67 V CA 0.515 62.525 62.300 -0.483 0.000 0.976 67 V CB 0.953 32.288 31.823 -0.813 0.000 0.993 67 V HN 1.227 nan 8.190 nan 0.000 0.475 68 V N 1.602 121.198 119.914 -0.530 0.000 3.578 68 V HA 0.247 4.367 4.120 0.000 0.000 0.290 68 V C 0.932 176.815 176.094 -0.351 0.000 1.376 68 V CA 0.514 62.519 62.300 -0.491 0.000 1.083 68 V CB -0.158 31.284 31.823 -0.636 0.000 0.911 68 V HN 0.903 nan 8.190 nan 0.000 0.433 69 N N -0.213 118.257 118.700 -0.385 0.000 2.401 69 N HA 0.260 5.000 4.740 0.000 0.000 0.264 69 N C -0.519 174.955 175.510 -0.061 0.000 1.238 69 N CA -0.610 52.312 53.050 -0.213 0.000 0.889 69 N CB -0.315 38.057 38.487 -0.192 0.000 1.196 69 N HN 0.541 nan 8.380 nan 0.000 0.511 70 F N 1.021 120.921 119.950 -0.082 0.000 2.378 70 F HA 0.482 5.010 4.527 0.000 0.000 0.325 70 F C -1.389 174.382 175.800 -0.049 0.000 1.097 70 F CA -2.408 55.558 58.000 -0.057 0.000 1.079 70 F CB 0.773 39.746 39.000 -0.046 0.000 1.240 70 F HN -0.121 nan 8.300 nan 0.000 0.519 71 P HA 0.085 nan 4.420 nan 0.000 0.269 71 P C -2.444 174.893 177.300 0.062 0.000 1.215 71 P CA -0.760 62.379 63.100 0.064 0.000 0.780 71 P CB -0.244 31.464 31.700 0.014 0.000 0.898 72 P HA 0.220 nan 4.420 nan 0.000 0.274 72 P C -0.713 176.602 177.300 0.025 0.000 1.246 72 P CA -0.291 62.825 63.100 0.027 0.000 0.795 72 P CB 1.133 32.830 31.700 -0.004 0.000 1.006 73 R N 1.406 121.931 120.500 0.042 0.000 2.513 73 R HA 0.345 4.685 4.340 0.000 0.000 0.301 73 R C -0.395 175.954 176.300 0.082 0.000 0.968 73 R CA -0.694 55.438 56.100 0.053 0.000 0.872 73 R CB 1.303 31.641 30.300 0.063 0.000 1.177 73 R HN 0.474 nan 8.270 nan 0.000 0.444 74 R N 4.105 124.650 120.500 0.074 0.000 2.297 74 R HA 0.409 4.749 4.340 0.000 0.000 0.308 74 R C -0.573 175.820 176.300 0.156 0.000 1.029 74 R CA -0.499 55.665 56.100 0.107 0.000 0.929 74 R CB 1.022 31.361 30.300 0.066 0.000 1.046 74 R HN 0.384 nan 8.270 nan 0.000 0.461 75 I N 1.828 122.556 120.570 0.263 0.000 2.468 75 I HA 0.251 4.421 4.170 0.000 0.000 0.285 75 I C 0.332 176.652 176.117 0.337 0.000 1.039 75 I CA -0.090 61.366 61.300 0.259 0.000 1.074 75 I CB 2.076 40.262 38.000 0.310 0.000 1.228 75 I HN 0.858 nan 8.210 nan 0.000 0.436 76 A N 4.604 127.542 122.820 0.197 0.000 2.826 76 A HA -0.028 4.292 4.320 0.000 0.000 0.274 76 A C 1.702 179.427 177.584 0.235 0.000 1.443 76 A CA 1.464 53.620 52.037 0.199 0.000 0.833 76 A CB -1.883 17.249 19.000 0.219 0.000 1.023 76 A HN 2.069 nan 8.150 nan 0.000 0.600 77 G N -2.638 106.279 108.800 0.196 0.000 2.284 77 G HA2 -0.177 3.783 3.960 0.000 0.000 0.230 77 G HA3 -0.177 3.783 3.960 0.000 0.000 0.230 77 G C 0.273 175.274 174.900 0.168 0.000 1.021 77 G CA 0.355 45.547 45.100 0.153 0.000 0.619 77 G HN 2.057 nan 8.290 nan 0.000 0.510 78 F N 3.252 123.249 119.950 0.079 0.000 2.543 78 F HA 0.521 5.048 4.527 0.000 0.000 0.375 78 F C 0.841 176.655 175.800 0.024 0.000 1.075 78 F CA 0.008 58.003 58.000 -0.009 0.000 1.225 78 F CB 0.669 39.572 39.000 -0.162 0.000 1.099 78 F HN 0.062 nan 8.300 nan 0.000 0.561 79 K N 5.651 125.716 120.400 -0.558 0.000 2.263 79 K HA 0.139 4.459 4.320 0.000 0.000 0.282 79 K C -0.460 175.841 176.600 -0.499 0.000 1.089 79 K CA -0.243 55.825 56.287 -0.366 0.000 0.907 79 K CB 0.639 32.977 32.500 -0.269 0.000 1.148 79 K HN 0.648 nan 8.250 nan 0.000 0.470 80 S N 3.780 119.416 115.700 -0.106 0.000 2.439 80 S HA 0.113 4.583 4.470 0.000 0.000 0.282 80 S C 0.420 175.042 174.600 0.037 0.000 1.170 80 S CA -0.341 57.901 58.200 0.070 0.000 1.054 80 S CB 0.667 64.041 63.200 0.291 0.000 0.956 80 S HN 0.709 nan 8.310 nan 0.000 0.490 81 E N 2.656 122.867 120.200 0.019 0.000 2.431 81 E HA 0.146 4.496 4.350 0.000 0.000 0.200 81 E C 0.114 176.736 176.600 0.037 0.000 0.995 81 E CA 0.063 56.469 56.400 0.010 0.000 0.915 81 E CB 0.927 30.610 29.700 -0.027 0.000 0.930 81 E HN 0.607 nan 8.360 nan 0.000 0.496 82 V N -1.075 118.885 119.914 0.076 0.000 3.049 82 V HA 0.501 4.621 4.120 0.000 0.000 0.309 82 V C -1.239 174.929 176.094 0.124 0.000 1.148 82 V CA -1.373 60.953 62.300 0.045 0.000 0.990 82 V CB 2.089 33.888 31.823 -0.041 0.000 1.039 82 V HN -0.026 nan 8.190 nan 0.000 0.430 83 L N 3.690 124.983 121.223 0.118 0.000 2.264 83 L HA 0.654 4.994 4.340 0.000 0.000 0.287 83 L C -0.295 176.641 176.870 0.109 0.000 1.039 83 L CA -0.058 54.882 54.840 0.167 0.000 0.829 83 L CB 1.173 43.416 42.059 0.308 0.000 1.211 83 L HN 0.682 nan 8.230 nan 0.000 0.427 84 V N 6.654 126.639 119.914 0.117 0.000 2.455 84 V HA 0.202 4.322 4.120 0.000 0.000 0.273 84 V C 0.529 176.669 176.094 0.078 0.000 1.045 84 V CA -0.319 62.041 62.300 0.099 0.000 0.976 84 V CB 0.819 32.690 31.823 0.081 0.000 0.993 84 V HN 0.588 nan 8.190 nan 0.000 0.475 85 L N 4.703 125.968 121.223 0.070 0.000 2.375 85 L HA 0.835 5.175 4.340 0.000 0.000 0.271 85 L C 0.721 177.626 176.870 0.058 0.000 1.107 85 L CA 0.070 54.951 54.840 0.069 0.000 0.806 85 L CB 1.267 43.367 42.059 0.069 0.000 1.146 85 L HN 0.783 nan 8.230 nan 0.000 0.447 86 G N 0.420 109.258 108.800 0.064 0.000 2.698 86 G HA2 0.532 4.492 3.960 0.000 0.000 0.293 86 G HA3 0.532 4.492 3.960 0.000 0.000 0.293 86 G C -0.921 174.019 174.900 0.068 0.000 1.437 86 G CA -0.498 44.641 45.100 0.066 0.000 0.852 86 G HN 0.751 nan 8.290 nan 0.000 0.499 87 G N -0.908 107.933 108.800 0.069 0.000 2.467 87 G HA2 0.499 4.459 3.960 0.000 0.000 0.257 87 G HA3 0.499 4.459 3.960 0.000 0.000 0.257 87 G C -0.249 174.688 174.900 0.061 0.000 1.227 87 G CA -0.428 44.708 45.100 0.060 0.000 0.835 87 G HN 0.603 nan 8.290 nan 0.000 0.556 88 I N 3.171 123.772 120.570 0.050 0.000 2.555 88 I HA 0.211 4.381 4.170 0.000 0.000 0.275 88 I C -1.463 174.676 176.117 0.036 0.000 1.082 88 I CA -1.500 59.828 61.300 0.046 0.000 1.167 88 I CB 2.225 40.251 38.000 0.043 0.000 1.312 88 I HN 0.377 nan 8.210 nan 0.000 0.493 89 P HA 0.164 nan 4.420 nan 0.000 0.233 89 P C 0.581 177.893 177.300 0.020 0.000 1.167 89 P CA 0.461 63.576 63.100 0.025 0.000 0.770 89 P CB 0.509 32.223 31.700 0.023 0.000 0.837 90 G N -1.160 107.653 108.800 0.022 0.000 2.349 90 G HA2 0.281 4.241 3.960 0.000 0.000 0.294 90 G HA3 0.281 4.241 3.960 0.000 0.000 0.294 90 G C -1.853 173.059 174.900 0.019 0.000 1.380 90 G CA -0.663 44.447 45.100 0.017 0.000 0.811 90 G HN -0.042 nan 8.290 nan 0.000 0.519 91 Q N 0.111 119.920 119.800 0.014 0.000 2.263 91 Q HA 0.439 4.779 4.340 0.000 0.000 0.289 91 Q C 1.436 177.446 176.000 0.016 0.000 1.061 91 Q CA 2.103 57.914 55.803 0.014 0.000 0.927 91 Q CB 0.344 29.087 28.738 0.009 0.000 1.154 91 Q HN 2.353 nan 8.270 nan 0.000 0.378 92 G N 3.405 112.217 108.800 0.020 0.000 2.175 92 G HA2 -0.285 3.675 3.960 0.000 0.000 0.265 92 G HA3 -0.285 3.675 3.960 0.000 0.000 0.265 92 G C -0.219 174.701 174.900 0.033 0.000 0.979 92 G CA 0.329 45.443 45.100 0.023 0.000 0.663 92 G HN 0.708 nan 8.290 nan 0.000 0.533 93 D N -0.207 120.215 120.400 0.036 0.000 2.192 93 D HA 0.650 5.290 4.640 0.000 0.000 0.246 93 D C -0.254 176.086 176.300 0.066 0.000 1.042 93 D CA -0.383 53.644 54.000 0.045 0.000 0.847 93 D CB 1.884 42.702 40.800 0.029 0.000 1.186 93 D HN 0.257 nan 8.370 nan 0.000 0.461 94 V N 2.989 122.963 119.914 0.101 0.000 2.733 94 V HA 0.373 4.493 4.120 0.000 0.000 0.306 94 V C -0.421 175.794 176.094 0.202 0.000 1.084 94 V CA -0.899 61.481 62.300 0.134 0.000 0.905 94 V CB 2.152 34.058 31.823 0.138 0.000 1.010 94 V HN 0.385 nan 8.190 nan 0.000 0.424 95 V N 5.626 125.639 119.914 0.165 0.000 2.334 95 V HA 0.416 4.536 4.120 0.000 0.000 0.281 95 V C 0.116 176.317 176.094 0.178 0.000 1.016 95 V CA -0.469 61.953 62.300 0.202 0.000 0.832 95 V CB 1.506 33.396 31.823 0.111 0.000 0.999 95 V HN 0.681 nan 8.190 nan 0.000 0.439 96 L N 5.485 126.838 121.223 0.217 0.000 2.485 96 L HA 0.206 4.546 4.340 0.000 0.000 0.275 96 L C 0.133 177.047 176.870 0.074 0.000 1.207 96 L CA 0.177 55.056 54.840 0.066 0.000 0.855 96 L CB 0.302 42.309 42.059 -0.087 0.000 1.114 96 L HN 0.416 nan 8.230 nan 0.000 0.485 97 L N 3.230 124.482 121.223 0.049 0.000 2.399 97 L HA 0.394 4.734 4.340 0.000 0.000 0.266 97 L C -0.000 176.893 176.870 0.038 0.000 1.114 97 L CA -0.351 54.518 54.840 0.049 0.000 0.804 97 L CB 1.196 43.286 42.059 0.051 0.000 1.146 97 L HN 0.683 nan 8.230 nan 0.000 0.451 98 Q N 1.353 121.176 119.800 0.038 0.000 2.435 98 Q HA 0.568 4.908 4.340 0.000 0.000 0.282 98 Q C -2.858 173.160 176.000 0.030 0.000 1.020 98 Q CA -1.951 53.870 55.803 0.029 0.000 0.820 98 Q CB 1.699 30.454 28.738 0.028 0.000 1.436 98 Q HN 0.269 nan 8.270 nan 0.000 0.395 99 P HA 0.041 nan 4.420 nan 0.000 0.271 99 P C -0.238 177.075 177.300 0.021 0.000 1.218 99 P CA 0.012 63.127 63.100 0.025 0.000 0.780 99 P CB 0.593 32.306 31.700 0.022 0.000 0.901 100 D N 0.713 121.125 120.400 0.020 0.000 2.371 100 D HA -0.103 4.537 4.640 0.000 0.000 0.221 100 D C 0.281 176.590 176.300 0.014 0.000 0.986 100 D CA 0.841 54.852 54.000 0.018 0.000 0.899 100 D CB 0.167 40.977 40.800 0.017 0.000 0.902 100 D HN 0.612 nan 8.370 nan 0.000 0.530 101 Q N -1.383 118.425 119.800 0.013 0.000 2.534 101 Q HA 0.527 4.867 4.340 0.000 0.000 0.290 101 Q C -3.188 172.817 176.000 0.008 0.000 0.991 101 Q CA -2.201 53.608 55.803 0.010 0.000 0.783 101 Q CB 0.742 29.485 28.738 0.009 0.000 1.470 101 Q HN -0.216 nan 8.270 nan 0.000 0.406 102 P HA 0.124 nan 4.420 nan 0.000 0.268 102 P C -0.803 176.499 177.300 0.004 0.000 1.204 102 P CA -0.160 62.941 63.100 0.002 0.000 0.768 102 P CB 0.767 32.467 31.700 -0.001 0.000 0.842 103 V N 0.610 120.526 119.914 0.004 0.000 3.040 103 V HA 0.712 4.832 4.120 0.000 0.000 0.312 103 V C -2.769 173.327 176.094 0.003 0.000 1.115 103 V CA -3.112 59.192 62.300 0.007 0.000 0.998 103 V CB 1.408 33.239 31.823 0.015 0.000 1.042 103 V HN 0.244 nan 8.190 nan 0.000 0.433 104 P HA 0.187 nan 4.420 nan 0.000 0.267 104 P C -0.540 176.766 177.300 0.009 0.000 1.200 104 P CA 0.024 63.126 63.100 0.004 0.000 0.772 104 P CB 0.144 31.849 31.700 0.008 0.000 0.855 105 N N 1.645 120.344 118.700 -0.001 0.000 2.412 105 N HA 0.183 4.923 4.740 0.000 0.000 0.258 105 N C 1.525 177.066 175.510 0.051 0.000 1.236 105 N CA 1.588 54.640 53.050 0.003 0.000 0.882 105 N CB -0.163 38.304 38.487 -0.034 0.000 1.066 105 N HN 0.763 nan 8.380 nan 0.000 0.465 106 G N 0.956 109.824 108.800 0.113 0.000 2.157 106 G HA2 -0.282 3.678 3.960 0.000 0.000 0.248 106 G HA3 -0.282 3.678 3.960 0.000 0.000 0.248 106 G C 0.149 175.090 174.900 0.069 0.000 0.979 106 G CA 0.226 45.397 45.100 0.119 0.000 0.650 106 G HN 0.610 nan 8.290 nan 0.000 0.529 107 T N 1.164 115.755 114.554 0.060 0.000 2.867 107 T HA 0.378 4.728 4.350 0.000 0.000 0.297 107 T C 0.644 175.370 174.700 0.043 0.000 0.989 107 T CA 0.752 62.877 62.100 0.042 0.000 1.159 107 T CB 1.182 70.071 68.868 0.036 0.000 0.928 107 T HN 0.520 nan 8.240 nan 0.000 0.538 108 K N 2.645 123.061 120.400 0.027 0.000 2.237 108 K HA 0.369 4.689 4.320 0.000 0.000 0.270 108 K C -0.599 176.025 176.600 0.040 0.000 1.015 108 K CA -0.356 55.941 56.287 0.017 0.000 0.949 108 K CB 0.320 32.822 32.500 0.004 0.000 0.976 108 K HN 0.335 nan 8.250 nan 0.000 0.472 109 I N 2.385 122.984 120.570 0.049 0.000 2.392 109 I HA 0.563 4.733 4.170 0.000 0.000 0.295 109 I C 0.503 176.737 176.117 0.196 0.000 0.985 109 I CA 0.351 61.715 61.300 0.105 0.000 1.221 109 I CB 1.660 39.729 38.000 0.115 0.000 1.366 109 I HN 0.748 nan 8.210 nan 0.000 0.467 110 G N 0.000 108.922 108.800 0.204 0.000 5.446 110 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 110 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 110 G CA 0.000 45.259 45.100 0.265 0.000 0.502 110 G HN 0.000 nan 8.290 nan 0.000 0.925