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_A 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 0.000 175.335 175.328 0.012 0.000 0.993 0 H CA 0.000 56.054 56.048 0.010 0.000 1.023 0 H CB 0.000 29.768 29.762 0.011 0.000 1.292 1 M N 1.475 121.082 119.600 0.012 0.000 2.478 1 M HA 0.809 5.289 4.480 0.000 0.000 0.327 1 M C 0.728 177.040 176.300 0.020 0.000 1.187 1 M CA -0.405 54.903 55.300 0.013 0.000 1.022 1 M CB 1.466 34.072 32.600 0.010 0.000 1.629 1 M HN 1.155 nan 8.290 nan 0.000 0.461 2 A N 1.738 124.572 122.820 0.023 0.000 2.309 2 A HA 0.918 5.238 4.320 0.000 0.000 0.317 2 A C -0.594 177.009 177.584 0.032 0.000 1.134 2 A CA -0.621 51.437 52.037 0.035 0.000 0.866 2 A CB 1.252 20.282 19.000 0.049 0.000 1.329 2 A HN 0.736 nan 8.150 nan 0.000 0.477 3 V N -1.397 118.543 119.914 0.043 0.000 2.960 3 V HA 0.483 4.603 4.120 0.000 0.000 0.315 3 V C 1.060 177.194 176.094 0.066 0.000 1.087 3 V CA -0.683 61.642 62.300 0.041 0.000 0.982 3 V CB 1.363 33.206 31.823 0.033 0.000 1.039 3 V HN 0.860 nan 8.190 nan 0.000 0.437 4 I N 2.229 122.835 120.570 0.060 0.000 2.315 4 I HA -0.185 3.985 4.170 0.000 0.000 0.251 4 I C 1.974 178.179 176.117 0.146 0.000 1.125 4 I CA 2.724 64.084 61.300 0.099 0.000 1.392 4 I CB -0.638 37.399 38.000 0.061 0.000 1.065 4 I HN 1.140 nan 8.210 nan 0.000 0.424 5 D N -1.374 119.081 120.400 0.091 0.000 2.347 5 D HA -0.140 4.500 4.640 0.000 0.000 0.213 5 D C 1.443 177.782 176.300 0.065 0.000 0.985 5 D CA 0.346 54.391 54.000 0.075 0.000 0.879 5 D CB -0.230 40.596 40.800 0.043 0.000 0.919 5 D HN 0.221 nan 8.370 nan 0.000 0.526 6 D N 0.236 120.685 120.400 0.083 0.000 2.123 6 D HA -0.182 4.458 4.640 0.000 0.000 0.196 6 D C 1.479 177.838 176.300 0.099 0.000 0.992 6 D CA 0.788 54.836 54.000 0.081 0.000 0.833 6 D CB -0.456 40.398 40.800 0.089 0.000 0.954 6 D HN 0.320 nan 8.370 nan 0.000 0.455 7 F N 1.788 121.742 119.950 0.006 0.000 2.146 7 F HA -0.090 4.437 4.527 0.000 0.000 0.298 7 F C 2.130 177.921 175.800 -0.013 0.000 1.096 7 F CA 1.257 59.257 58.000 -0.000 0.000 1.275 7 F CB -0.012 38.988 39.000 -0.000 0.000 1.008 7 F HN -0.142 nan 8.300 nan 0.000 0.480 8 E N 0.034 120.217 120.200 -0.028 0.000 2.268 8 E HA -0.193 4.157 4.350 0.000 0.000 0.195 8 E C 1.942 178.445 176.600 -0.161 0.000 0.995 8 E CA 0.858 57.192 56.400 -0.109 0.000 0.836 8 E CB -0.100 29.612 29.700 0.021 0.000 0.763 8 E HN 0.436 nan 8.360 nan 0.000 0.491 9 K N 0.300 120.626 120.400 -0.123 0.000 2.209 9 K HA -0.053 4.267 4.320 0.000 0.000 0.204 9 K C 0.485 176.973 176.600 -0.187 0.000 1.048 9 K CA 0.496 56.715 56.287 -0.113 0.000 0.940 9 K CB 0.010 32.479 32.500 -0.052 0.000 0.729 9 K HN 0.086 nan 8.250 nan 0.000 0.451 10 L N 1.110 122.154 121.223 -0.298 0.000 2.395 10 L HA 0.133 4.473 4.340 0.000 0.000 0.269 10 L C -0.104 176.523 176.870 -0.405 0.000 1.133 10 L CA -0.572 54.035 54.840 -0.389 0.000 0.812 10 L CB 0.568 42.357 42.059 -0.450 0.000 1.125 10 L HN -0.046 nan 8.230 nan 0.000 0.452 11 D N 3.279 123.448 120.400 -0.385 0.000 2.461 11 D HA 0.415 5.055 4.640 0.000 0.000 0.240 11 D C -0.727 175.384 176.300 -0.315 0.000 1.094 11 D CA -0.248 53.564 54.000 -0.313 0.000 0.868 11 D CB 0.677 41.318 40.800 -0.266 0.000 1.062 11 D HN 0.240 nan 8.370 nan 0.000 0.530 12 I N 4.116 124.533 120.570 -0.255 0.000 2.339 12 I HA 0.439 4.609 4.170 0.000 0.000 0.290 12 I C 0.460 176.529 176.117 -0.080 0.000 0.994 12 I CA -0.750 60.449 61.300 -0.170 0.000 1.191 12 I CB 1.040 38.971 38.000 -0.114 0.000 1.343 12 I HN -0.002 nan 8.210 nan 0.000 0.458 13 R N 3.029 123.507 120.500 -0.038 0.000 2.795 13 R HA 0.508 4.848 4.340 0.000 0.000 0.275 13 R C -0.508 175.915 176.300 0.205 0.000 0.981 13 R CA -0.780 55.358 56.100 0.063 0.000 0.917 13 R CB 2.276 32.598 30.300 0.037 0.000 1.202 13 R HN 0.708 nan 8.270 nan 0.000 0.469 14 T N -1.514 113.148 114.554 0.180 0.000 2.910 14 T HA 0.716 5.066 4.350 0.000 0.000 0.293 14 T C 0.451 175.226 174.700 0.125 0.000 1.015 14 T CA -0.487 61.697 62.100 0.140 0.000 1.094 14 T CB 1.679 70.581 68.868 0.057 0.000 0.968 14 T HN 0.642 nan 8.240 nan 0.000 0.521 15 G N 0.544 109.255 108.800 -0.148 0.000 2.692 15 G HA2 0.577 4.537 3.960 0.000 0.000 0.291 15 G HA3 0.577 4.537 3.960 0.000 0.000 0.291 15 G C -1.154 173.510 174.900 -0.393 0.000 1.423 15 G CA -0.871 43.899 45.100 -0.550 0.000 0.843 15 G HN 0.801 nan 8.290 nan 0.000 0.486 16 T N 1.343 115.685 114.554 -0.353 0.000 2.771 16 T HA 0.404 4.754 4.350 0.000 0.000 0.281 16 T C 0.535 175.099 174.700 -0.226 0.000 0.982 16 T CA -0.146 61.823 62.100 -0.219 0.000 0.978 16 T CB 0.990 69.775 68.868 -0.137 0.000 0.930 16 T HN 0.365 nan 8.240 nan 0.000 0.447 17 I N 4.156 124.621 120.570 -0.174 0.000 2.581 17 I HA -0.008 4.162 4.170 0.000 0.000 0.285 17 I C 1.599 177.653 176.117 -0.104 0.000 1.129 17 I CA 0.028 61.245 61.300 -0.139 0.000 1.397 17 I CB 0.600 38.536 38.000 -0.107 0.000 1.399 17 I HN 0.540 nan 8.210 nan 0.000 0.537 18 V N 2.584 122.437 119.914 -0.101 0.000 3.263 18 V HA 0.262 4.382 4.120 0.000 0.000 0.248 18 V C 0.726 176.784 176.094 -0.059 0.000 1.145 18 V CA 0.499 62.755 62.300 -0.074 0.000 1.107 18 V CB -0.351 31.429 31.823 -0.072 0.000 0.797 18 V HN 0.623 nan 8.190 nan 0.000 0.467 19 K N 0.532 120.893 120.400 -0.066 0.000 2.464 19 K HA 0.846 5.166 4.320 0.000 0.000 0.253 19 K C -1.241 175.325 176.600 -0.057 0.000 0.933 19 K CA -0.027 56.227 56.287 -0.055 0.000 0.801 19 K CB 2.534 34.996 32.500 -0.063 0.000 1.271 19 K HN 0.383 nan 8.250 nan 0.000 0.430 20 A N 2.651 125.452 122.820 -0.032 0.000 2.381 20 A HA 0.545 4.865 4.320 0.000 0.000 0.299 20 A C -1.402 176.195 177.584 0.020 0.000 1.049 20 A CA -0.650 51.377 52.037 -0.017 0.000 0.715 20 A CB 1.002 19.998 19.000 -0.008 0.000 1.222 20 A HN 0.740 nan 8.150 nan 0.000 0.428 21 E N 1.437 121.668 120.200 0.052 0.000 2.317 21 E HA 0.359 4.709 4.350 0.000 0.000 0.270 21 E C -1.032 175.693 176.600 0.208 0.000 0.885 21 E CA -0.983 55.499 56.400 0.136 0.000 0.760 21 E CB 1.760 31.596 29.700 0.227 0.000 1.227 21 E HN 0.632 nan 8.360 nan 0.000 0.434 22 E N 1.526 121.821 120.200 0.158 0.000 2.417 22 E HA 0.072 4.422 4.350 0.000 0.000 0.261 22 E C -0.821 175.900 176.600 0.201 0.000 1.000 22 E CA 0.713 57.203 56.400 0.150 0.000 0.919 22 E CB 0.307 30.047 29.700 0.066 0.000 0.955 22 E HN 0.382 nan 8.360 nan 0.000 0.455 23 F N 4.086 124.073 119.950 0.062 0.000 3.065 23 F HA 0.177 4.704 4.527 -0.000 0.000 0.383 23 F C -2.221 173.654 175.800 0.126 0.000 1.259 23 F CA -1.569 56.492 58.000 0.102 0.000 1.217 23 F CB 1.531 40.618 39.000 0.145 0.000 2.042 23 F HN 0.221 nan 8.300 nan 0.000 0.641 24 P HA 0.200 nan 4.420 nan 0.000 0.276 24 P C -0.386 176.986 177.300 0.121 0.000 1.261 24 P CA -0.198 62.977 63.100 0.124 0.000 0.800 24 P CB 1.389 33.125 31.700 0.061 0.000 1.066 25 E N -0.209 120.044 120.200 0.089 0.000 2.351 25 E HA 0.297 4.647 4.350 0.000 0.000 0.255 25 E C 1.495 178.118 176.600 0.039 0.000 1.188 25 E CA -0.658 55.778 56.400 0.059 0.000 0.940 25 E CB 0.323 30.046 29.700 0.040 0.000 1.094 25 E HN 0.390 nan 8.360 nan 0.000 0.474 26 A N 1.162 123.998 122.820 0.027 0.000 1.892 26 A HA -0.228 4.092 4.320 0.000 0.000 0.218 26 A C 1.908 179.502 177.584 0.017 0.000 1.188 26 A CA 1.676 53.724 52.037 0.018 0.000 0.631 26 A CB -0.268 18.739 19.000 0.013 0.000 0.822 26 A HN 0.496 nan 8.150 nan 0.000 0.447 27 R N -2.368 118.143 120.500 0.018 0.000 2.334 27 R HA 0.370 4.710 4.340 0.000 0.000 0.212 27 R C -0.713 175.599 176.300 0.020 0.000 0.897 27 R CA 0.255 56.364 56.100 0.016 0.000 1.056 27 R CB 0.921 31.228 30.300 0.011 0.000 1.046 27 R HN 0.290 nan 8.270 nan 0.000 0.513 28 V N 1.758 121.688 119.914 0.027 0.000 2.891 28 V HA 0.378 4.498 4.120 0.000 0.000 0.304 28 V C -2.691 173.431 176.094 0.047 0.000 1.171 28 V CA -2.556 59.764 62.300 0.034 0.000 0.943 28 V CB 2.627 34.468 31.823 0.031 0.000 1.037 28 V HN -0.061 nan 8.190 nan 0.000 0.427 29 P HA 0.664 nan 4.420 nan 0.000 0.274 29 P C -0.998 176.353 177.300 0.085 0.000 1.237 29 P CA -0.104 63.035 63.100 0.065 0.000 0.793 29 P CB 1.391 33.126 31.700 0.058 0.000 0.977 30 A N 1.385 124.272 122.820 0.113 0.000 2.601 30 A HA 0.690 5.010 4.320 0.000 0.000 0.291 30 A C -1.476 176.214 177.584 0.176 0.000 1.075 30 A CA -0.575 51.543 52.037 0.136 0.000 0.671 30 A CB 0.773 19.859 19.000 0.143 0.000 1.277 30 A HN 0.401 nan 8.150 nan 0.000 0.417 31 I N 1.041 121.710 120.570 0.165 0.000 2.474 31 I HA 0.387 4.557 4.170 0.000 0.000 0.294 31 I C 0.086 176.301 176.117 0.163 0.000 1.005 31 I CA -0.646 60.750 61.300 0.160 0.000 1.113 31 I CB 2.081 40.139 38.000 0.097 0.000 1.289 31 I HN 0.675 nan 8.210 nan 0.000 0.436 32 K N 7.432 127.892 120.400 0.100 0.000 2.262 32 K HA 0.481 4.801 4.320 0.000 0.000 0.282 32 K C -1.304 175.217 176.600 -0.131 0.000 1.066 32 K CA -0.416 55.784 56.287 -0.146 0.000 0.901 32 K CB 0.627 32.585 32.500 -0.903 0.000 1.089 32 K HN 0.561 nan 8.250 nan 0.000 0.476 33 L N 4.486 125.671 121.223 -0.063 0.000 2.309 33 L HA 0.400 4.740 4.340 0.000 0.000 0.282 33 L C -0.488 176.331 176.870 -0.085 0.000 1.036 33 L CA -1.190 53.612 54.840 -0.063 0.000 0.806 33 L CB 1.801 43.843 42.059 -0.028 0.000 1.220 33 L HN 0.295 nan 8.230 nan 0.000 0.429 34 V N 4.841 124.696 119.914 -0.099 0.000 2.384 34 V HA 0.482 4.602 4.120 0.000 0.000 0.287 34 V C -0.067 175.969 176.094 -0.096 0.000 1.020 34 V CA -0.299 61.949 62.300 -0.087 0.000 0.850 34 V CB 1.727 33.490 31.823 -0.101 0.000 0.987 34 V HN 0.505 nan 8.190 nan 0.000 0.436 35 I N 3.471 123.983 120.570 -0.097 0.000 2.498 35 I HA 0.404 4.574 4.170 0.000 0.000 0.290 35 I C -0.759 175.183 176.117 -0.292 0.000 1.032 35 I CA -0.497 60.644 61.300 -0.265 0.000 1.073 35 I CB 2.195 39.937 38.000 -0.431 0.000 1.251 35 I HN 0.477 nan 8.210 nan 0.000 0.426 36 D N 5.520 125.732 120.400 -0.315 0.000 2.347 36 D HA 0.229 4.869 4.640 0.000 0.000 0.235 36 D C -0.075 176.036 176.300 -0.316 0.000 1.149 36 D CA -0.048 53.832 54.000 -0.201 0.000 0.850 36 D CB 0.589 41.316 40.800 -0.122 0.000 1.061 36 D HN 0.268 nan 8.370 nan 0.000 0.487 37 F N 2.496 122.433 119.950 -0.022 0.000 2.664 37 F HA 0.352 4.879 4.527 0.000 0.000 0.301 37 F C 1.652 177.439 175.800 -0.021 0.000 1.126 37 F CA 0.513 58.499 58.000 -0.023 0.000 1.373 37 F CB 0.029 39.012 39.000 -0.028 0.000 1.042 37 F HN 0.597 nan 8.300 nan 0.000 0.535 38 G N 0.197 109.046 108.800 0.082 0.000 2.685 38 G HA2 -0.260 3.700 3.960 0.000 0.000 0.387 38 G HA3 -0.260 3.700 3.960 0.000 0.000 0.387 38 G C 0.798 175.729 174.900 0.051 0.000 1.324 38 G CA -0.267 44.863 45.100 0.050 0.000 0.878 38 G HN 0.219 nan 8.290 nan 0.000 0.527 39 T N -1.876 112.697 114.554 0.031 0.000 2.821 39 T HA 0.014 4.364 4.350 0.000 0.000 0.267 39 T C 1.794 176.507 174.700 0.023 0.000 1.046 39 T CA 1.956 64.069 62.100 0.023 0.000 1.139 39 T CB -0.077 68.798 68.868 0.012 0.000 0.871 39 T HN 0.689 nan 8.240 nan 0.000 0.454 40 E N 1.080 121.293 120.200 0.023 0.000 2.028 40 E HA -0.060 4.290 4.350 0.000 0.000 0.190 40 E C 2.196 178.803 176.600 0.013 0.000 0.984 40 E CA 1.030 57.438 56.400 0.012 0.000 0.800 40 E CB -0.161 29.541 29.700 0.005 0.000 0.758 40 E HN 0.589 nan 8.360 nan 0.000 0.448 41 I N 0.183 120.771 120.570 0.029 0.000 2.406 41 I HA -0.011 4.159 4.170 0.000 0.000 0.249 41 I C 1.573 177.725 176.117 0.058 0.000 1.122 41 I CA 0.751 62.065 61.300 0.023 0.000 1.431 41 I CB -0.292 37.713 38.000 0.009 0.000 1.087 41 I HN 0.320 nan 8.210 nan 0.000 0.424 42 G N 1.092 109.945 108.800 0.089 0.000 2.584 42 G HA2 -0.261 3.699 3.960 0.000 0.000 0.229 42 G HA3 -0.261 3.699 3.960 0.000 0.000 0.229 42 G C -0.489 174.493 174.900 0.137 0.000 1.320 42 G CA -0.626 44.524 45.100 0.084 0.000 0.891 42 G HN 0.087 nan 8.290 nan 0.000 0.573 43 I N 1.777 122.403 120.570 0.094 0.000 2.365 43 I HA 0.506 4.676 4.170 0.000 0.000 0.291 43 I C 0.423 176.619 176.117 0.131 0.000 1.004 43 I CA -0.117 61.238 61.300 0.091 0.000 1.311 43 I CB 1.486 39.503 38.000 0.028 0.000 1.401 43 I HN 0.398 nan 8.210 nan 0.000 0.491 44 K N 5.896 126.420 120.400 0.206 0.000 2.443 44 K HA 0.564 4.884 4.320 0.000 0.000 0.251 44 K C -1.090 175.602 176.600 0.155 0.000 0.972 44 K CA -0.889 55.518 56.287 0.199 0.000 0.833 44 K CB 2.062 34.726 32.500 0.273 0.000 1.317 44 K HN 0.490 nan 8.250 nan 0.000 0.441 45 Q N 0.210 120.086 119.800 0.125 0.000 2.301 45 Q HA 0.576 4.916 4.340 0.000 0.000 0.267 45 Q C -0.742 175.378 176.000 0.199 0.000 1.035 45 Q CA -0.869 55.001 55.803 0.112 0.000 0.856 45 Q CB 2.297 31.080 28.738 0.075 0.000 1.337 45 Q HN 0.460 nan 8.270 nan 0.000 0.450 46 S N 0.286 116.117 115.700 0.218 0.000 2.546 46 S HA 0.368 4.838 4.470 0.000 0.000 0.272 46 S C -1.411 173.370 174.600 0.303 0.000 1.140 46 S CA -0.568 57.765 58.200 0.223 0.000 0.920 46 S CB 1.854 65.145 63.200 0.151 0.000 1.083 46 S HN 0.501 nan 8.310 nan 0.000 0.476 47 S N 2.852 118.679 115.700 0.212 0.000 2.452 47 S HA 0.730 5.200 4.470 0.000 0.000 0.284 47 S C -0.383 174.278 174.600 0.102 0.000 1.171 47 S CA -0.310 58.005 58.200 0.193 0.000 1.064 47 S CB 0.218 63.370 63.200 -0.081 0.000 0.967 47 S HN 1.004 nan 8.310 nan 0.000 0.484 48 A N 4.819 127.705 122.820 0.112 0.000 2.335 48 A HA 0.487 4.807 4.320 0.000 0.000 0.304 48 A C -0.313 177.315 177.584 0.074 0.000 1.118 48 A CA -0.681 51.397 52.037 0.069 0.000 0.757 48 A CB 0.993 20.015 19.000 0.038 0.000 1.188 48 A HN 0.825 nan 8.150 nan 0.000 0.460 49 Q N 2.322 122.161 119.800 0.065 0.000 3.181 49 Q HA 0.236 4.576 4.340 0.000 0.000 0.293 49 Q C 0.388 176.440 176.000 0.086 0.000 1.406 49 Q CA 0.124 55.971 55.803 0.073 0.000 1.026 49 Q CB -0.434 28.339 28.738 0.058 0.000 1.630 49 Q HN 0.786 nan 8.270 nan 0.000 0.553 50 I N -2.825 117.804 120.570 0.099 0.000 3.856 50 I HA 0.181 4.351 4.170 0.000 0.000 0.330 50 I C 1.177 177.433 176.117 0.230 0.000 1.546 50 I CA -0.224 61.169 61.300 0.154 0.000 1.132 50 I CB 0.314 38.338 38.000 0.041 0.000 1.157 50 I HN 0.086 nan 8.210 nan 0.000 0.440 51 T N -2.582 112.065 114.554 0.155 0.000 3.088 51 T HA 0.013 4.363 4.350 0.000 0.000 0.259 51 T C 1.631 176.397 174.700 0.111 0.000 1.122 51 T CA 0.701 62.884 62.100 0.138 0.000 1.095 51 T CB -0.030 68.896 68.868 0.097 0.000 0.930 51 T HN 0.485 nan 8.240 nan 0.000 0.508 52 K N 1.260 121.721 120.400 0.102 0.000 2.057 52 K HA -0.023 4.297 4.320 0.000 0.000 0.207 52 K C 2.309 178.906 176.600 -0.004 0.000 1.049 52 K CA 1.046 57.362 56.287 0.049 0.000 0.931 52 K CB 0.049 32.576 32.500 0.045 0.000 0.714 52 K HN 0.306 nan 8.250 nan 0.000 0.440 53 R N -1.426 119.047 120.500 -0.046 0.000 2.365 53 R HA 0.129 4.469 4.340 0.000 0.000 0.223 53 R C -0.311 175.728 176.300 -0.435 0.000 0.899 53 R CA -0.048 55.873 56.100 -0.298 0.000 1.059 53 R CB 0.619 30.599 30.300 -0.533 0.000 1.086 53 R HN 0.080 nan 8.270 nan 0.000 0.522 54 Y N 0.661 120.974 120.300 0.021 0.000 2.462 54 Y HA 0.409 4.959 4.550 0.000 0.000 0.346 54 Y C -0.123 175.791 175.900 0.022 0.000 0.976 54 Y CA -1.019 57.093 58.100 0.021 0.000 1.044 54 Y CB 1.796 40.270 38.460 0.023 0.000 1.230 54 Y HN -0.362 nan 8.280 nan 0.000 0.455 55 K N 3.005 123.515 120.400 0.183 0.000 2.267 55 K HA 0.371 4.691 4.320 0.000 0.000 0.246 55 K C -2.186 174.479 176.600 0.108 0.000 0.954 55 K CA -1.982 54.373 56.287 0.113 0.000 0.824 55 K CB 1.714 34.255 32.500 0.069 0.000 1.167 55 K HN 0.229 nan 8.250 nan 0.000 0.431 56 P HA -0.225 nan 4.420 nan 0.000 0.216 56 P C 0.228 177.554 177.300 0.043 0.000 1.154 56 P CA 1.473 64.605 63.100 0.053 0.000 0.865 56 P CB 0.282 32.010 31.700 0.045 0.000 0.789 57 E N -1.215 119.011 120.200 0.043 0.000 2.265 57 E HA -0.050 4.300 4.350 0.000 0.000 0.196 57 E C 2.030 178.654 176.600 0.041 0.000 0.996 57 E CA 1.315 57.735 56.400 0.033 0.000 0.832 57 E CB -1.040 28.676 29.700 0.027 0.000 0.756 57 E HN 0.266 nan 8.360 nan 0.000 0.491 58 G N -0.729 108.110 108.800 0.065 0.000 3.141 58 G HA2 0.095 4.055 3.960 0.000 0.000 0.218 58 G HA3 0.095 4.055 3.960 0.000 0.000 0.218 58 G C 1.047 176.008 174.900 0.103 0.000 1.170 58 G CA -0.083 45.069 45.100 0.087 0.000 0.769 58 G HN 0.129 nan 8.290 nan 0.000 0.546 59 L N -0.394 120.866 121.223 0.063 0.000 2.609 59 L HA 0.408 4.748 4.340 0.000 0.000 0.230 59 L C 0.508 177.370 176.870 -0.013 0.000 1.064 59 L CA -0.303 54.547 54.840 0.017 0.000 0.873 59 L CB 0.243 42.294 42.059 -0.013 0.000 1.139 59 L HN -0.011 nan 8.230 nan 0.000 0.490 60 I N 1.489 122.055 120.570 -0.006 0.000 2.710 60 I HA -0.108 4.062 4.170 0.000 0.000 0.286 60 I C 0.658 176.762 176.117 -0.022 0.000 1.181 60 I CA 1.108 62.396 61.300 -0.021 0.000 1.430 60 I CB 0.063 38.054 38.000 -0.015 0.000 1.367 60 I HN 0.322 nan 8.210 nan 0.000 0.577 61 N N 1.538 120.215 118.700 -0.038 0.000 2.965 61 N HA -0.203 4.537 4.740 0.000 0.000 0.232 61 N C -0.195 175.291 175.510 -0.039 0.000 0.913 61 N CA 0.590 53.618 53.050 -0.038 0.000 0.981 61 N CB -0.931 37.543 38.487 -0.022 0.000 1.077 61 N HN 0.555 nan 8.380 nan 0.000 0.589 62 K N 1.628 122.003 120.400 -0.042 0.000 2.270 62 K HA 0.195 4.515 4.320 0.000 0.000 0.276 62 K C -0.032 176.529 176.600 -0.066 0.000 1.023 62 K CA 0.103 56.367 56.287 -0.040 0.000 0.955 62 K CB 0.572 33.052 32.500 -0.034 0.000 0.975 62 K HN 0.126 nan 8.250 nan 0.000 0.471 63 Q N 2.140 121.910 119.800 -0.051 0.000 2.279 63 Q HA 0.255 4.595 4.340 0.000 0.000 0.256 63 Q C -0.266 175.703 176.000 -0.052 0.000 0.937 63 Q CA -0.639 55.127 55.803 -0.063 0.000 0.933 63 Q CB 1.345 30.061 28.738 -0.038 0.000 1.189 63 Q HN 0.390 nan 8.270 nan 0.000 0.417 64 V N -0.511 119.361 119.914 -0.070 0.000 3.158 64 V HA 0.642 4.762 4.120 0.000 0.000 0.315 64 V C -0.615 175.494 176.094 0.026 0.000 1.148 64 V CA -1.124 61.156 62.300 -0.034 0.000 1.042 64 V CB 1.909 33.697 31.823 -0.058 0.000 1.101 64 V HN 0.523 nan 8.190 nan 0.000 0.448 65 I N 1.654 122.262 120.570 0.063 0.000 2.433 65 I HA 0.888 5.058 4.170 0.000 0.000 0.292 65 I C 0.185 176.381 176.117 0.132 0.000 1.001 65 I CA -0.537 60.825 61.300 0.103 0.000 1.119 65 I CB 0.912 38.956 38.000 0.073 0.000 1.289 65 I HN 1.140 nan 8.210 nan 0.000 0.438 66 A N 5.679 128.599 122.820 0.166 0.000 2.549 66 A HA 0.730 5.050 4.320 0.000 0.000 0.297 66 A C -1.069 176.469 177.584 -0.077 0.000 1.061 66 A CA -0.566 51.533 52.037 0.105 0.000 0.690 66 A CB 1.630 20.799 19.000 0.281 0.000 1.287 66 A HN 0.327 nan 8.150 nan 0.000 0.402 67 V N 2.798 122.628 119.914 -0.140 0.000 2.427 67 V HA 0.244 4.364 4.120 0.000 0.000 0.268 67 V C 1.386 177.217 176.094 -0.439 0.000 1.046 67 V CA 0.521 62.591 62.300 -0.384 0.000 0.970 67 V CB 0.858 32.293 31.823 -0.647 0.000 1.001 67 V HN 1.196 nan 8.190 nan 0.000 0.476 68 V N 1.739 121.360 119.914 -0.488 0.000 3.644 68 V HA 0.151 4.271 4.120 0.000 0.000 0.267 68 V C 1.154 177.035 176.094 -0.355 0.000 1.277 68 V CA 0.829 62.843 62.300 -0.477 0.000 1.096 68 V CB -0.242 31.207 31.823 -0.623 0.000 0.828 68 V HN 0.897 nan 8.190 nan 0.000 0.446 69 N N -0.238 118.219 118.700 -0.404 0.000 2.328 69 N HA 0.225 4.965 4.740 0.000 0.000 0.247 69 N C -0.274 175.131 175.510 -0.174 0.000 1.165 69 N CA -0.656 52.234 53.050 -0.266 0.000 0.873 69 N CB -0.576 37.768 38.487 -0.237 0.000 1.125 69 N HN 0.549 nan 8.380 nan 0.000 0.513 70 F N 1.241 121.136 119.950 -0.092 0.000 2.378 70 F HA 0.411 4.938 4.527 -0.000 0.000 0.319 70 F C -1.245 174.519 175.800 -0.060 0.000 1.155 70 F CA -2.222 55.736 58.000 -0.069 0.000 1.157 70 F CB 0.280 39.243 39.000 -0.062 0.000 1.252 70 F HN -0.084 nan 8.300 nan 0.000 0.550 71 P HA 0.104 nan 4.420 nan 0.000 0.269 71 P C -2.476 174.857 177.300 0.055 0.000 1.209 71 P CA -0.943 62.198 63.100 0.068 0.000 0.776 71 P CB -0.354 31.360 31.700 0.023 0.000 0.876 72 P HA 0.182 nan 4.420 nan 0.000 0.272 72 P C -0.548 176.739 177.300 -0.022 0.000 1.240 72 P CA -0.156 62.950 63.100 0.011 0.000 0.791 72 P CB 0.841 32.546 31.700 0.009 0.000 0.978 73 R N -0.280 120.189 120.500 -0.050 0.000 2.725 73 R HA 0.596 4.936 4.340 0.000 0.000 0.277 73 R C -0.458 175.772 176.300 -0.117 0.000 0.987 73 R CA -1.116 54.937 56.100 -0.079 0.000 0.901 73 R CB 1.795 32.039 30.300 -0.094 0.000 1.207 73 R HN 0.295 nan 8.270 nan 0.000 0.463 74 R N 1.929 122.365 120.500 -0.107 0.000 2.308 74 R HA 0.521 4.861 4.340 0.000 0.000 0.305 74 R C -0.426 175.772 176.300 -0.171 0.000 1.053 74 R CA -0.444 55.575 56.100 -0.135 0.000 0.957 74 R CB 1.028 31.286 30.300 -0.071 0.000 1.022 74 R HN 0.666 nan 8.270 nan 0.000 0.461 75 I N 0.142 120.543 120.570 -0.282 0.000 2.771 75 I HA 0.177 4.347 4.170 0.000 0.000 0.291 75 I C -0.567 175.350 176.117 -0.332 0.000 1.527 75 I CA -0.086 61.059 61.300 -0.258 0.000 1.024 75 I CB 1.865 39.725 38.000 -0.234 0.000 1.388 75 I HN 0.828 nan 8.210 nan 0.000 0.447 76 A N 4.354 127.128 122.820 -0.077 0.000 2.799 76 A HA -0.055 4.265 4.320 0.000 0.000 0.287 76 A C 1.406 179.188 177.584 0.330 0.000 1.484 76 A CA 1.654 53.773 52.037 0.137 0.000 0.813 76 A CB -2.263 16.901 19.000 0.273 0.000 1.009 76 A HN 2.631 nan 8.150 nan 0.000 0.545 77 G N -3.433 105.472 108.800 0.176 0.000 2.143 77 G HA2 0.029 3.989 3.960 0.000 0.000 0.249 77 G HA3 0.029 3.989 3.960 0.000 0.000 0.249 77 G C 0.160 175.264 174.900 0.340 0.000 0.981 77 G CA 0.859 46.109 45.100 0.250 0.000 0.665 77 G HN 2.470 nan 8.290 nan 0.000 0.528 78 F N -2.240 117.752 119.950 0.071 0.000 2.715 78 F HA 0.822 5.349 4.527 -0.000 0.000 0.318 78 F C -0.248 175.549 175.800 -0.006 0.000 1.141 78 F CA -1.846 56.161 58.000 0.013 0.000 0.950 78 F CB 1.118 40.078 39.000 -0.067 0.000 1.374 78 F HN 0.043 nan 8.300 nan 0.000 0.477 79 K N 1.715 122.182 120.400 0.112 0.000 2.284 79 K HA 0.367 4.687 4.320 0.000 0.000 0.287 79 K C -0.585 176.032 176.600 0.029 0.000 1.081 79 K CA -0.222 56.070 56.287 0.008 0.000 0.910 79 K CB 0.763 33.301 32.500 0.065 0.000 1.088 79 K HN 0.729 nan 8.250 nan 0.000 0.478 80 S N 3.655 119.257 115.700 -0.163 0.000 2.465 80 S HA 0.127 4.597 4.470 0.000 0.000 0.279 80 S C 0.250 174.861 174.600 0.019 0.000 1.201 80 S CA -0.449 57.710 58.200 -0.068 0.000 1.053 80 S CB 0.748 63.827 63.200 -0.202 0.000 0.953 80 S HN 0.744 nan 8.310 nan 0.000 0.488 81 E N 3.061 123.307 120.200 0.077 0.000 2.473 81 E HA 0.255 4.605 4.350 0.000 0.000 0.204 81 E C -0.570 176.061 176.600 0.052 0.000 0.994 81 E CA 0.002 56.437 56.400 0.058 0.000 0.945 81 E CB 1.046 30.780 29.700 0.056 0.000 0.990 81 E HN 0.362 nan 8.360 nan 0.000 0.493 82 V N 1.535 121.498 119.914 0.081 0.000 2.888 82 V HA 0.236 4.356 4.120 0.000 0.000 0.309 82 V C -1.622 174.547 176.094 0.126 0.000 1.114 82 V CA -0.968 61.369 62.300 0.061 0.000 0.940 82 V CB 2.495 34.351 31.823 0.055 0.000 1.021 82 V HN 0.040 nan 8.190 nan 0.000 0.426 83 L N 6.205 127.521 121.223 0.156 0.000 2.255 83 L HA 0.590 4.930 4.340 0.000 0.000 0.289 83 L C -0.374 176.574 176.870 0.131 0.000 1.046 83 L CA 0.210 55.158 54.840 0.180 0.000 0.816 83 L CB 1.346 43.605 42.059 0.333 0.000 1.197 83 L HN 0.454 nan 8.230 nan 0.000 0.427 84 V N 6.604 126.585 119.914 0.113 0.000 2.488 84 V HA 0.248 4.368 4.120 0.000 0.000 0.277 84 V C 0.446 176.583 176.094 0.073 0.000 1.046 84 V CA -0.439 61.917 62.300 0.094 0.000 0.986 84 V CB 1.048 32.910 31.823 0.065 0.000 0.989 84 V HN 0.571 nan 8.190 nan 0.000 0.475 85 L N 4.709 125.974 121.223 0.071 0.000 2.312 85 L HA 0.822 5.162 4.340 0.000 0.000 0.281 85 L C 0.674 177.577 176.870 0.054 0.000 1.070 85 L CA 0.054 54.936 54.840 0.069 0.000 0.805 85 L CB 1.385 43.489 42.059 0.076 0.000 1.174 85 L HN 0.797 nan 8.230 nan 0.000 0.434 86 G N 0.882 109.717 108.800 0.058 0.000 2.690 86 G HA2 0.539 4.499 3.960 0.000 0.000 0.293 86 G HA3 0.539 4.499 3.960 0.000 0.000 0.293 86 G C -0.721 174.218 174.900 0.064 0.000 1.399 86 G CA -0.592 44.544 45.100 0.061 0.000 0.890 86 G HN 0.721 nan 8.290 nan 0.000 0.485 87 G N -0.816 108.024 108.800 0.067 0.000 2.441 87 G HA2 0.452 4.412 3.960 0.000 0.000 0.243 87 G HA3 0.452 4.412 3.960 0.000 0.000 0.243 87 G C -0.135 174.802 174.900 0.061 0.000 1.281 87 G CA -0.292 44.843 45.100 0.060 0.000 0.854 87 G HN 0.605 nan 8.290 nan 0.000 0.560 88 I N 3.464 124.064 120.570 0.050 0.000 2.460 88 I HA 0.209 4.379 4.170 0.000 0.000 0.277 88 I C -1.551 174.589 176.117 0.038 0.000 1.057 88 I CA -1.521 59.807 61.300 0.046 0.000 1.179 88 I CB 2.171 40.195 38.000 0.041 0.000 1.329 88 I HN 0.369 nan 8.210 nan 0.000 0.478 89 P HA 0.205 nan 4.420 nan 0.000 0.236 89 P C 0.557 177.871 177.300 0.023 0.000 1.177 89 P CA 0.269 63.386 63.100 0.028 0.000 0.773 89 P CB 0.565 32.281 31.700 0.026 0.000 0.878 90 G N -1.398 107.417 108.800 0.025 0.000 2.441 90 G HA2 0.183 4.143 3.960 0.000 0.000 0.294 90 G HA3 0.183 4.143 3.960 0.000 0.000 0.294 90 G C -1.713 173.201 174.900 0.023 0.000 1.393 90 G CA -0.788 44.324 45.100 0.021 0.000 0.796 90 G HN -0.110 nan 8.290 nan 0.000 0.494 91 Q N -0.231 119.581 119.800 0.019 0.000 2.269 91 Q HA 0.362 4.702 4.340 0.000 0.000 0.300 91 Q C 1.444 177.459 176.000 0.025 0.000 1.070 91 Q CA 1.846 57.661 55.803 0.020 0.000 0.957 91 Q CB 0.610 29.358 28.738 0.016 0.000 1.131 91 Q HN 1.956 nan 8.270 nan 0.000 0.377 92 G N 2.702 111.519 108.800 0.029 0.000 2.175 92 G HA2 -0.284 3.676 3.960 0.000 0.000 0.265 92 G HA3 -0.284 3.676 3.960 0.000 0.000 0.265 92 G C -0.291 174.637 174.900 0.047 0.000 0.979 92 G CA 0.376 45.498 45.100 0.037 0.000 0.663 92 G HN 0.649 nan 8.290 nan 0.000 0.533 93 D N -0.238 120.190 120.400 0.047 0.000 2.192 93 D HA 0.642 5.282 4.640 0.000 0.000 0.246 93 D C -0.287 176.059 176.300 0.075 0.000 1.042 93 D CA -0.374 53.659 54.000 0.056 0.000 0.847 93 D CB 1.848 42.671 40.800 0.038 0.000 1.186 93 D HN 0.226 nan 8.370 nan 0.000 0.461 94 V N 3.238 123.221 119.914 0.115 0.000 2.733 94 V HA 0.353 4.473 4.120 0.000 0.000 0.306 94 V C -0.415 175.813 176.094 0.225 0.000 1.084 94 V CA -0.889 61.497 62.300 0.144 0.000 0.905 94 V CB 2.135 34.040 31.823 0.137 0.000 1.010 94 V HN 0.378 nan 8.190 nan 0.000 0.424 95 V N 5.853 125.873 119.914 0.178 0.000 2.334 95 V HA 0.413 4.533 4.120 0.000 0.000 0.281 95 V C 0.133 176.334 176.094 0.178 0.000 1.016 95 V CA -0.471 61.960 62.300 0.219 0.000 0.832 95 V CB 1.471 33.367 31.823 0.122 0.000 0.999 95 V HN 0.675 nan 8.190 nan 0.000 0.439 96 L N 5.486 126.829 121.223 0.199 0.000 2.485 96 L HA 0.212 4.552 4.340 0.000 0.000 0.275 96 L C 0.213 177.123 176.870 0.068 0.000 1.207 96 L CA 0.084 54.955 54.840 0.051 0.000 0.855 96 L CB 0.289 42.285 42.059 -0.104 0.000 1.114 96 L HN 0.413 nan 8.230 nan 0.000 0.485 97 L N 3.409 124.660 121.223 0.046 0.000 2.436 97 L HA 0.298 4.638 4.340 0.000 0.000 0.265 97 L C 0.131 177.023 176.870 0.035 0.000 1.168 97 L CA -0.145 54.724 54.840 0.047 0.000 0.815 97 L CB 0.910 43.000 42.059 0.050 0.000 1.109 97 L HN 0.702 nan 8.230 nan 0.000 0.462 98 Q N 1.523 121.345 119.800 0.037 0.000 2.482 98 Q HA 0.589 4.929 4.340 0.000 0.000 0.286 98 Q C -2.846 173.171 176.000 0.028 0.000 1.007 98 Q CA -1.965 53.855 55.803 0.027 0.000 0.801 98 Q CB 1.546 30.300 28.738 0.027 0.000 1.455 98 Q HN 0.271 nan 8.270 nan 0.000 0.398 99 P HA 0.078 nan 4.420 nan 0.000 0.271 99 P C -0.326 176.985 177.300 0.019 0.000 1.216 99 P CA -0.100 63.014 63.100 0.022 0.000 0.776 99 P CB 0.519 32.230 31.700 0.019 0.000 0.881 100 D N 0.932 121.343 120.400 0.019 0.000 2.378 100 D HA -0.098 4.542 4.640 0.000 0.000 0.227 100 D C 0.077 176.385 176.300 0.013 0.000 1.012 100 D CA 0.678 54.688 54.000 0.017 0.000 0.905 100 D CB 0.018 40.828 40.800 0.016 0.000 0.895 100 D HN 0.620 nan 8.370 nan 0.000 0.532 101 Q N -1.600 118.207 119.800 0.012 0.000 2.472 101 Q HA 0.490 4.830 4.340 0.000 0.000 0.281 101 Q C -3.235 172.769 176.000 0.007 0.000 0.997 101 Q CA -2.121 53.687 55.803 0.009 0.000 0.828 101 Q CB 0.719 29.462 28.738 0.008 0.000 1.443 101 Q HN -0.241 nan 8.270 nan 0.000 0.390 102 P HA 0.060 nan 4.420 nan 0.000 0.264 102 P C -0.808 176.493 177.300 0.002 0.000 1.193 102 P CA -0.040 63.060 63.100 0.001 0.000 0.763 102 P CB 0.620 32.319 31.700 -0.002 0.000 0.810 103 V N 1.560 121.475 119.914 0.002 0.000 2.914 103 V HA 0.697 4.817 4.120 0.000 0.000 0.314 103 V C -2.691 173.404 176.094 0.002 0.000 1.084 103 V CA -3.161 59.142 62.300 0.006 0.000 0.963 103 V CB 1.473 33.304 31.823 0.013 0.000 1.025 103 V HN 0.253 nan 8.190 nan 0.000 0.432 104 P HA 0.159 nan 4.420 nan 0.000 0.267 104 P C -0.482 176.823 177.300 0.008 0.000 1.200 104 P CA 0.009 63.111 63.100 0.003 0.000 0.772 104 P CB 0.157 31.861 31.700 0.007 0.000 0.855 105 N N 1.816 120.515 118.700 -0.002 0.000 2.357 105 N HA 0.166 4.906 4.740 0.000 0.000 0.257 105 N C 1.497 177.038 175.510 0.052 0.000 1.250 105 N CA 1.670 54.723 53.050 0.004 0.000 0.862 105 N CB -0.181 38.289 38.487 -0.028 0.000 1.066 105 N HN 0.772 nan 8.380 nan 0.000 0.468 106 G N 0.990 109.856 108.800 0.110 0.000 2.159 106 G HA2 -0.271 3.689 3.960 0.000 0.000 0.227 106 G HA3 -0.271 3.689 3.960 0.000 0.000 0.227 106 G C 0.162 175.103 174.900 0.069 0.000 0.986 106 G CA 0.111 45.282 45.100 0.119 0.000 0.651 106 G HN 0.606 nan 8.290 nan 0.000 0.523 107 T N 0.955 115.545 114.554 0.060 0.000 2.902 107 T HA 0.393 4.743 4.350 0.000 0.000 0.301 107 T C 0.553 175.278 174.700 0.042 0.000 1.012 107 T CA 0.877 63.002 62.100 0.041 0.000 1.151 107 T CB 1.283 70.173 68.868 0.036 0.000 0.946 107 T HN 0.575 nan 8.240 nan 0.000 0.542 108 K N 2.691 123.108 120.400 0.027 0.000 2.174 108 K HA 0.431 4.751 4.320 0.000 0.000 0.275 108 K C -0.802 175.821 176.600 0.037 0.000 1.015 108 K CA -0.510 55.786 56.287 0.016 0.000 0.933 108 K CB 0.380 32.880 32.500 0.001 0.000 1.025 108 K HN 0.281 nan 8.250 nan 0.000 0.463 109 I N 2.903 123.500 120.570 0.045 0.000 2.385 109 I HA 0.543 4.713 4.170 0.000 0.000 0.294 109 I C 0.599 176.826 176.117 0.183 0.000 0.988 109 I CA 0.294 61.655 61.300 0.101 0.000 1.265 109 I CB 1.398 39.465 38.000 0.113 0.000 1.388 109 I HN 0.787 nan 8.210 nan 0.000 0.480 110 G N 0.000 108.921 108.800 0.201 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 45.262 45.100 0.270 0.000 0.502 110 G HN 0.000 nan 8.290 nan 0.000 0.925