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 1psr_1_B DATA FIRST_RESID 1 DATA SEQUENCE SNTQAERSII GMIDMFHKYT RRDDKIDKPS LLTMMKENFP NFLSAcDKKG DATA SEQUENCE TNYLADVFEK KDKNEDKKID FSEFLSLLGD IATDYHKQSH GAAPcSGGSQ 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.601 174.600 0.001 0.000 1.055 1 S CA 0.000 58.200 58.200 0.000 0.000 1.107 1 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 2 N N 3.033 121.733 118.700 0.002 0.000 2.492 2 N HA 0.345 5.084 4.740 -0.001 0.000 0.262 2 N C 0.708 176.221 175.510 0.004 0.000 1.202 2 N CA 0.779 53.831 53.050 0.003 0.000 0.926 2 N CB 0.804 39.294 38.487 0.004 0.000 1.078 2 N HN 0.633 nan 8.380 nan 0.000 0.454 3 T N -1.154 113.402 114.554 0.004 0.000 2.754 3 T HA -0.017 4.333 4.350 -0.001 0.000 0.286 3 T C 1.133 175.836 174.700 0.005 0.000 0.997 3 T CA -0.395 61.707 62.100 0.004 0.000 0.982 3 T CB 1.030 69.900 68.868 0.003 0.000 1.027 3 T HN 0.560 nan 8.240 nan 0.000 0.529 4 Q N 0.143 119.945 119.800 0.004 0.000 2.096 4 Q HA -0.132 4.208 4.340 -0.001 0.000 0.204 4 Q C 2.454 178.458 176.000 0.006 0.000 0.982 4 Q CA 1.663 57.469 55.803 0.005 0.000 0.850 4 Q CB -0.792 27.948 28.738 0.002 0.000 0.901 4 Q HN 0.892 nan 8.270 nan 0.000 0.422 5 A N 0.695 123.518 122.820 0.005 0.000 1.902 5 A HA -0.242 4.078 4.320 -0.001 0.000 0.217 5 A C 1.780 179.372 177.584 0.013 0.000 1.181 5 A CA 1.750 53.791 52.037 0.006 0.000 0.623 5 A CB -0.540 18.462 19.000 0.002 0.000 0.818 5 A HN 0.532 nan 8.150 nan 0.000 0.443 6 E N -0.585 119.623 120.200 0.012 0.000 2.051 6 E HA -0.170 4.179 4.350 -0.001 0.000 0.192 6 E C 2.352 178.965 176.600 0.021 0.000 0.991 6 E CA 1.097 57.506 56.400 0.016 0.000 0.799 6 E CB -0.175 29.531 29.700 0.010 0.000 0.748 6 E HN 0.514 nan 8.360 nan 0.000 0.449 7 R N 0.351 120.862 120.500 0.018 0.000 2.096 7 R HA -0.071 4.269 4.340 -0.001 0.000 0.235 7 R C 2.538 178.857 176.300 0.032 0.000 1.127 7 R CA 1.210 57.323 56.100 0.021 0.000 0.968 7 R CB -0.189 30.120 30.300 0.015 0.000 0.861 7 R HN 0.014 nan 8.270 nan 0.000 0.440 8 S N 0.674 116.391 115.700 0.029 0.000 2.368 8 S HA -0.047 4.422 4.470 -0.001 0.000 0.224 8 S C 1.933 176.571 174.600 0.063 0.000 1.029 8 S CA 0.799 59.021 58.200 0.038 0.000 0.988 8 S CB -0.048 63.166 63.200 0.022 0.000 0.838 8 S HN 0.190 nan 8.310 nan 0.000 0.462 9 I N 1.467 122.074 120.570 0.061 0.000 2.179 9 I HA -0.165 4.005 4.170 -0.001 0.000 0.242 9 I C 2.121 178.303 176.117 0.107 0.000 1.088 9 I CA 1.376 62.730 61.300 0.089 0.000 1.357 9 I CB -0.986 37.056 38.000 0.071 0.000 1.051 9 I HN 0.291 nan 8.210 nan 0.000 0.409 10 I N 1.021 121.634 120.570 0.072 0.000 2.208 10 I HA -0.239 3.931 4.170 -0.001 0.000 0.245 10 I C 2.677 178.848 176.117 0.090 0.000 1.097 10 I CA 1.701 63.039 61.300 0.063 0.000 1.363 10 I CB -0.808 37.213 38.000 0.034 0.000 1.051 10 I HN 0.241 nan 8.210 nan 0.000 0.413 11 G N 0.276 109.130 108.800 0.090 0.000 2.432 11 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.219 11 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.219 11 G C 1.647 176.648 174.900 0.168 0.000 1.135 11 G CA 0.357 45.519 45.100 0.104 0.000 0.767 11 G HN 0.123 nan 8.290 nan 0.000 0.550 12 M N 0.024 119.750 119.600 0.210 0.000 2.200 12 M HA 0.110 4.589 4.480 -0.001 0.000 0.265 12 M C 2.469 179.029 176.300 0.432 0.000 1.066 12 M CA 0.664 56.170 55.300 0.344 0.000 1.127 12 M CB -0.716 32.087 32.600 0.339 0.000 1.379 12 M HN 0.150 nan 8.290 nan 0.000 0.420 13 I N 0.918 121.688 120.570 0.335 0.000 2.226 13 I HA -0.274 3.896 4.170 -0.001 0.000 0.245 13 I C 1.909 178.186 176.117 0.266 0.000 1.100 13 I CA 1.439 62.913 61.300 0.289 0.000 1.374 13 I CB -0.776 37.279 38.000 0.093 0.000 1.057 13 I HN 0.222 nan 8.210 nan 0.000 0.413 14 D N -0.142 120.373 120.400 0.192 0.000 2.144 14 D HA -0.202 4.437 4.640 -0.001 0.000 0.199 14 D C 2.183 178.606 176.300 0.205 0.000 0.984 14 D CA 1.034 55.138 54.000 0.172 0.000 0.834 14 D CB -0.314 40.551 40.800 0.109 0.000 0.955 14 D HN 0.223 nan 8.370 nan 0.000 0.465 15 M N -0.304 119.440 119.600 0.241 0.000 2.086 15 M HA -0.155 4.324 4.480 -0.001 0.000 0.261 15 M C 2.076 178.565 176.300 0.314 0.000 1.067 15 M CA 1.002 56.473 55.300 0.285 0.000 1.116 15 M CB -0.492 32.310 32.600 0.337 0.000 1.348 15 M HN -0.012 nan 8.290 nan 0.000 0.407 16 F N 0.712 120.691 119.950 0.049 0.000 2.065 16 F HA -0.323 4.203 4.527 -0.001 0.000 0.298 16 F C 2.636 178.438 175.800 0.005 0.000 1.112 16 F CA 2.399 60.257 58.000 -0.237 0.000 1.212 16 F CB -1.001 37.724 39.000 -0.459 0.000 0.975 16 F HN 0.371 nan 8.300 nan 0.000 0.476 17 H N 0.775 119.849 119.070 0.006 0.000 2.421 17 H HA -0.193 4.363 4.556 -0.001 0.000 0.298 17 H C 2.293 177.509 175.328 -0.187 0.000 1.087 17 H CA 1.733 57.717 56.048 -0.106 0.000 1.330 17 H CB -0.254 29.520 29.762 0.021 0.000 1.388 17 H HN 0.395 nan 8.280 nan 0.000 0.526 18 K N -0.026 120.211 120.400 -0.272 0.000 2.211 18 K HA -0.181 4.138 4.320 -0.001 0.000 0.204 18 K C 0.728 176.906 176.600 -0.703 0.000 1.047 18 K CA 1.518 57.501 56.287 -0.508 0.000 0.935 18 K CB -0.015 32.156 32.500 -0.549 0.000 0.728 18 K HN 0.322 nan 8.250 nan 0.000 0.452 19 Y N 0.456 120.585 120.300 -0.285 0.000 2.467 19 Y HA 0.097 4.646 4.550 -0.001 0.000 0.250 19 Y C 0.531 176.246 175.900 -0.307 0.000 1.155 19 Y CA -0.125 57.829 58.100 -0.242 0.000 1.249 19 Y CB 0.526 38.886 38.460 -0.167 0.000 1.146 19 Y HN 0.002 nan 8.280 nan 0.000 0.524 20 T N -0.985 113.366 114.554 -0.340 0.000 2.899 20 T HA 0.465 4.814 4.350 -0.001 0.000 0.284 20 T C 0.447 175.030 174.700 -0.195 0.000 1.004 20 T CA -0.921 60.994 62.100 -0.308 0.000 1.043 20 T CB 1.674 70.314 68.868 -0.379 0.000 1.013 20 T HN 0.024 nan 8.240 nan 0.000 0.518 21 R N 0.506 120.940 120.500 -0.109 0.000 2.524 21 R HA 0.392 4.732 4.340 -0.001 0.000 0.236 21 R C 1.704 177.978 176.300 -0.043 0.000 1.240 21 R CA -0.899 55.162 56.100 -0.066 0.000 1.111 21 R CB 0.289 30.573 30.300 -0.026 0.000 1.436 21 R HN 0.601 nan 8.270 nan 0.000 0.573 22 R N 1.094 121.582 120.500 -0.019 0.000 2.159 22 R HA -0.132 4.207 4.340 -0.001 0.000 0.237 22 R C 1.183 177.497 176.300 0.023 0.000 1.131 22 R CA 1.791 57.892 56.100 0.001 0.000 0.982 22 R CB -0.348 29.954 30.300 0.004 0.000 0.868 22 R HN 0.625 nan 8.270 nan 0.000 0.453 23 D N -0.798 119.619 120.400 0.029 0.000 2.336 23 D HA -0.078 4.562 4.640 -0.001 0.000 0.229 23 D C -0.202 176.145 176.300 0.078 0.000 1.061 23 D CA 0.256 54.286 54.000 0.050 0.000 0.875 23 D CB -0.183 40.648 40.800 0.051 0.000 0.904 23 D HN 0.082 nan 8.370 nan 0.000 0.525 24 D N -0.517 119.926 120.400 0.071 0.000 2.870 24 D HA -0.173 4.466 4.640 -0.001 0.000 0.228 24 D C -0.883 175.521 176.300 0.173 0.000 1.147 24 D CA 0.835 54.910 54.000 0.125 0.000 0.757 24 D CB -0.860 40.059 40.800 0.198 0.000 1.091 24 D HN 0.464 nan 8.370 nan 0.000 0.429 25 K N -0.256 120.188 120.400 0.073 0.000 2.443 25 K HA 0.662 4.982 4.320 -0.001 0.000 0.251 25 K C -0.168 176.432 176.600 -0.001 0.000 0.972 25 K CA -1.030 55.324 56.287 0.112 0.000 0.833 25 K CB 1.803 34.397 32.500 0.156 0.000 1.317 25 K HN 0.000 nan 8.250 nan 0.000 0.441 26 I N 2.223 122.818 120.570 0.042 0.000 2.377 26 I HA 0.129 4.299 4.170 -0.001 0.000 0.293 26 I C -0.065 176.163 176.117 0.185 0.000 0.987 26 I CA -0.761 60.567 61.300 0.047 0.000 1.185 26 I CB 1.371 39.391 38.000 0.033 0.000 1.341 26 I HN 0.695 nan 8.210 nan 0.000 0.455 27 D N 5.406 125.882 120.400 0.127 0.000 2.423 27 D HA 0.117 4.756 4.640 -0.001 0.000 0.255 27 D C 0.805 177.104 176.300 -0.002 0.000 1.174 27 D CA -0.628 53.435 54.000 0.105 0.000 1.008 27 D CB 1.017 41.825 40.800 0.012 0.000 1.101 27 D HN 0.467 nan 8.370 nan 0.000 0.516 28 K N -0.227 119.913 120.400 -0.434 0.000 2.002 28 K HA -0.063 4.257 4.320 -0.001 0.000 0.209 28 K C -0.917 175.527 176.600 -0.259 0.000 1.048 28 K CA 0.954 56.782 56.287 -0.766 0.000 0.930 28 K CB -1.005 30.688 32.500 -1.345 0.000 0.714 28 K HN 0.267 nan 8.250 nan 0.000 0.438 29 P HA -0.146 nan 4.420 nan 0.000 0.216 29 P C 1.322 178.618 177.300 -0.007 0.000 1.150 29 P CA 1.361 64.421 63.100 -0.068 0.000 0.843 29 P CB -0.043 31.626 31.700 -0.052 0.000 0.787 30 S N -1.300 114.409 115.700 0.015 0.000 2.387 30 S HA -0.092 4.378 4.470 -0.001 0.000 0.226 30 S C 1.775 176.394 174.600 0.032 0.000 1.026 30 S CA 0.528 58.778 58.200 0.083 0.000 0.972 30 S CB -0.963 62.302 63.200 0.108 0.000 0.814 30 S HN -0.041 nan 8.310 nan 0.000 0.477 31 L N 1.518 122.778 121.223 0.062 0.000 2.093 31 L HA 0.092 4.432 4.340 -0.001 0.000 0.208 31 L C 2.070 178.974 176.870 0.056 0.000 1.085 31 L CA 1.538 56.433 54.840 0.091 0.000 0.755 31 L CB -0.410 41.819 42.059 0.282 0.000 0.904 31 L HN 0.355 nan 8.230 nan 0.000 0.435 32 L N -1.548 119.710 121.223 0.058 0.000 2.056 32 L HA -0.186 4.153 4.340 -0.001 0.000 0.207 32 L C 2.353 179.245 176.870 0.037 0.000 1.078 32 L CA 1.639 56.518 54.840 0.066 0.000 0.749 32 L CB -1.143 40.945 42.059 0.047 0.000 0.901 32 L HN 0.245 nan 8.230 nan 0.000 0.433 33 T N -0.142 114.421 114.554 0.014 0.000 2.746 33 T HA -0.272 4.077 4.350 -0.001 0.000 0.267 33 T C 1.862 176.513 174.700 -0.082 0.000 1.039 33 T CA 1.599 63.715 62.100 0.027 0.000 1.142 33 T CB -0.196 68.739 68.868 0.111 0.000 0.866 33 T HN 0.285 nan 8.240 nan 0.000 0.444 34 M N 0.323 119.685 119.600 -0.398 0.000 2.080 34 M HA -0.131 4.348 4.480 -0.001 0.000 0.260 34 M C 2.077 178.288 176.300 -0.148 0.000 1.068 34 M CA 1.693 56.531 55.300 -0.769 0.000 1.109 34 M CB -0.220 31.759 32.600 -1.034 0.000 1.342 34 M HN 0.148 nan 8.290 nan 0.000 0.405 35 M N 0.351 119.973 119.600 0.036 0.000 2.086 35 M HA -0.197 4.282 4.480 -0.001 0.000 0.261 35 M C 1.964 178.373 176.300 0.181 0.000 1.067 35 M CA 1.868 57.303 55.300 0.225 0.000 1.116 35 M CB -1.205 31.538 32.600 0.239 0.000 1.348 35 M HN 0.278 nan 8.290 nan 0.000 0.407 36 K N -0.023 120.442 120.400 0.108 0.000 2.097 36 K HA -0.157 4.162 4.320 -0.001 0.000 0.206 36 K C 1.902 178.544 176.600 0.070 0.000 1.049 36 K CA 1.260 57.603 56.287 0.093 0.000 0.933 36 K CB -0.091 32.453 32.500 0.072 0.000 0.717 36 K HN 0.468 nan 8.250 nan 0.000 0.442 37 E N 0.155 120.386 120.200 0.052 0.000 2.158 37 E HA -0.080 4.270 4.350 -0.001 0.000 0.191 37 E C 1.201 177.792 176.600 -0.015 0.000 0.982 37 E CA 0.946 57.375 56.400 0.048 0.000 0.823 37 E CB 0.088 29.859 29.700 0.119 0.000 0.766 37 E HN 0.346 nan 8.360 nan 0.000 0.468 38 N N -0.871 117.771 118.700 -0.096 0.000 2.407 38 N HA 0.072 4.811 4.740 -0.001 0.000 0.182 38 N C -0.128 174.981 175.510 -0.668 0.000 1.079 38 N CA 0.205 53.033 53.050 -0.371 0.000 0.882 38 N CB 0.579 38.782 38.487 -0.473 0.000 1.106 38 N HN -0.041 nan 8.380 nan 0.000 0.461 39 F N 0.561 120.557 119.950 0.077 0.000 2.831 39 F HA 0.396 4.922 4.527 -0.001 0.000 0.355 39 F C -1.729 174.150 175.800 0.133 0.000 1.341 39 F CA -1.904 56.163 58.000 0.112 0.000 1.201 39 F CB 1.093 40.155 39.000 0.103 0.000 1.058 39 F HN -0.064 nan 8.300 nan 0.000 0.514 40 P HA -0.119 nan 4.420 nan 0.000 0.219 40 P C 1.003 178.383 177.300 0.132 0.000 1.150 40 P CA 1.343 64.521 63.100 0.131 0.000 0.814 40 P CB 0.428 32.173 31.700 0.075 0.000 0.787 41 N N -0.350 118.452 118.700 0.170 0.000 2.142 41 N HA -0.134 4.606 4.740 -0.001 0.000 0.186 41 N C 1.682 177.271 175.510 0.131 0.000 1.023 41 N CA 0.814 53.951 53.050 0.144 0.000 0.852 41 N CB -1.161 37.429 38.487 0.172 0.000 0.998 41 N HN 0.139 nan 8.380 nan 0.000 0.424 42 F N 2.118 122.115 119.950 0.078 0.000 2.075 42 F HA -0.059 4.467 4.527 -0.001 0.000 0.297 42 F C 2.145 177.891 175.800 -0.090 0.000 1.113 42 F CA 1.134 59.105 58.000 -0.049 0.000 1.218 42 F CB -0.440 38.531 39.000 -0.049 0.000 0.984 42 F HN -0.088 nan 8.300 nan 0.000 0.472 43 L N -0.625 120.568 121.223 -0.049 0.000 2.083 43 L HA -0.223 4.116 4.340 -0.001 0.000 0.209 43 L C 2.770 179.559 176.870 -0.135 0.000 1.083 43 L CA 1.512 56.272 54.840 -0.133 0.000 0.752 43 L CB -1.041 41.045 42.059 0.046 0.000 0.899 43 L HN 0.282 nan 8.230 nan 0.000 0.433 44 S N -0.128 115.531 115.700 -0.068 0.000 2.368 44 S HA -0.192 4.278 4.470 -0.001 0.000 0.225 44 S C 2.125 176.661 174.600 -0.106 0.000 1.030 44 S CA 1.279 59.444 58.200 -0.058 0.000 0.999 44 S CB -0.056 63.133 63.200 -0.018 0.000 0.844 44 S HN 0.436 nan 8.310 nan 0.000 0.459 45 A N 0.356 123.078 122.820 -0.164 0.000 1.898 45 A HA -0.070 4.249 4.320 -0.001 0.000 0.216 45 A C 2.535 179.977 177.584 -0.237 0.000 1.181 45 A CA 1.558 53.480 52.037 -0.193 0.000 0.620 45 A CB -1.428 17.428 19.000 -0.241 0.000 0.819 45 A HN 0.729 nan 8.150 nan 0.000 0.442 46 c N -0.262 118.119 118.600 -0.365 0.000 2.413 46 c HA -0.110 4.460 4.570 -0.001 0.000 0.276 46 c C 2.380 176.386 174.090 -0.140 0.000 1.236 46 c CA 1.092 57.249 56.329 -0.287 0.000 1.735 46 c CB -1.195 41.097 42.510 -0.363 0.000 2.031 46 c HN 0.599 nan 8.230 nan 0.000 0.474 47 D N 0.580 120.911 120.400 -0.115 0.000 2.117 47 D HA -0.117 4.522 4.640 -0.001 0.000 0.197 47 D C 2.215 178.484 176.300 -0.052 0.000 0.987 47 D CA 1.077 55.042 54.000 -0.057 0.000 0.829 47 D CB -0.457 40.319 40.800 -0.039 0.000 0.961 47 D HN 0.509 nan 8.370 nan 0.000 0.460 48 K N 0.477 120.839 120.400 -0.063 0.000 2.097 48 K HA -0.154 4.166 4.320 -0.001 0.000 0.206 48 K C 1.994 178.566 176.600 -0.047 0.000 1.049 48 K CA 1.062 57.320 56.287 -0.049 0.000 0.933 48 K CB 0.005 32.474 32.500 -0.052 0.000 0.717 48 K HN 0.152 nan 8.250 nan 0.000 0.442 49 K N -0.785 119.578 120.400 -0.060 0.000 2.418 49 K HA -0.022 4.298 4.320 -0.001 0.000 0.195 49 K C 0.801 177.380 176.600 -0.035 0.000 1.035 49 K CA 1.144 57.402 56.287 -0.049 0.000 1.003 49 K CB 0.472 32.936 32.500 -0.060 0.000 0.793 49 K HN 0.168 nan 8.250 nan 0.000 0.494 50 G N 0.534 109.314 108.800 -0.034 0.000 2.134 50 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.209 50 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.209 50 G C -0.214 174.677 174.900 -0.015 0.000 0.993 50 G CA 0.168 45.255 45.100 -0.020 0.000 0.669 50 G HN 0.334 nan 8.290 nan 0.000 0.519 51 T N 0.770 115.313 114.554 -0.019 0.000 2.749 51 T HA 0.415 4.764 4.350 -0.001 0.000 0.287 51 T C 0.178 174.890 174.700 0.020 0.000 0.970 51 T CA -0.326 61.776 62.100 0.003 0.000 0.980 51 T CB 1.155 70.029 68.868 0.010 0.000 0.924 51 T HN 0.377 nan 8.240 nan 0.000 0.456 52 N N 2.942 121.660 118.700 0.030 0.000 2.602 52 N HA 0.101 4.840 4.740 -0.001 0.000 0.238 52 N C 0.545 176.107 175.510 0.087 0.000 1.084 52 N CA -0.340 52.741 53.050 0.052 0.000 0.952 52 N CB 0.291 38.798 38.487 0.033 0.000 1.244 52 N HN 0.629 nan 8.380 nan 0.000 0.512 53 Y N 3.710 124.006 120.300 -0.007 0.000 2.274 53 Y HA -0.098 4.451 4.550 -0.001 0.000 0.290 53 Y C 1.595 177.535 175.900 0.066 0.000 1.145 53 Y CA 1.416 59.538 58.100 0.036 0.000 1.203 53 Y CB 0.267 38.761 38.460 0.057 0.000 0.984 53 Y HN 0.607 nan 8.280 nan 0.000 0.533 54 L N -0.866 120.477 121.223 0.199 0.000 2.478 54 L HA -0.067 4.272 4.340 -0.001 0.000 0.223 54 L C 2.561 179.473 176.870 0.069 0.000 1.140 54 L CA 0.580 55.507 54.840 0.143 0.000 0.842 54 L CB -0.806 41.338 42.059 0.141 0.000 0.953 54 L HN 0.258 nan 8.230 nan 0.000 0.452 55 A N 1.197 124.039 122.820 0.036 0.000 1.933 55 A HA -0.214 4.106 4.320 -0.001 0.000 0.218 55 A C 1.607 179.200 177.584 0.015 0.000 1.175 55 A CA 2.162 54.211 52.037 0.019 0.000 0.628 55 A CB -0.235 18.769 19.000 0.007 0.000 0.814 55 A HN 0.603 nan 8.150 nan 0.000 0.444 56 D N -2.307 118.082 120.400 -0.018 0.000 2.539 56 D HA 0.088 4.728 4.640 -0.001 0.000 0.232 56 D C 1.041 177.318 176.300 -0.037 0.000 1.256 56 D CA 0.444 54.436 54.000 -0.013 0.000 0.810 56 D CB -0.701 40.076 40.800 -0.038 0.000 1.090 56 D HN 0.102 nan 8.370 nan 0.000 0.519 57 V N 0.041 119.915 119.914 -0.066 0.000 2.332 57 V HA -0.191 3.928 4.120 -0.001 0.000 0.248 57 V C 1.876 177.993 176.094 0.038 0.000 1.055 57 V CA 1.774 64.025 62.300 -0.081 0.000 1.038 57 V CB -0.653 31.160 31.823 -0.017 0.000 0.651 57 V HN 0.224 nan 8.190 nan 0.000 0.450 58 F N 1.240 121.184 119.950 -0.010 0.000 2.102 58 F HA -0.156 4.370 4.527 -0.001 0.000 0.298 58 F C 2.231 178.034 175.800 0.004 0.000 1.105 58 F CA 2.427 60.436 58.000 0.015 0.000 1.239 58 F CB -0.200 38.815 39.000 0.025 0.000 0.991 58 F HN 0.241 nan 8.300 nan 0.000 0.474 59 E N 0.240 120.522 120.200 0.137 0.000 2.150 59 E HA -0.152 4.197 4.350 -0.001 0.000 0.193 59 E C 2.023 178.586 176.600 -0.062 0.000 0.985 59 E CA 0.895 57.317 56.400 0.037 0.000 0.814 59 E CB -0.165 29.592 29.700 0.095 0.000 0.752 59 E HN 0.153 nan 8.360 nan 0.000 0.466 60 K N 0.436 120.796 120.400 -0.066 0.000 2.097 60 K HA -0.028 4.292 4.320 -0.001 0.000 0.205 60 K C 1.590 178.126 176.600 -0.107 0.000 1.050 60 K CA 0.931 57.168 56.287 -0.083 0.000 0.938 60 K CB 0.079 32.522 32.500 -0.095 0.000 0.718 60 K HN -0.015 nan 8.250 nan 0.000 0.442 61 K N 0.643 120.957 120.400 -0.145 0.000 2.314 61 K HA -0.027 4.292 4.320 -0.001 0.000 0.198 61 K C 0.292 176.774 176.600 -0.198 0.000 1.045 61 K CA 0.311 56.508 56.287 -0.149 0.000 0.988 61 K CB -0.161 32.262 32.500 -0.127 0.000 0.783 61 K HN 0.047 nan 8.250 nan 0.000 0.484 62 D N 1.774 121.990 120.400 -0.306 0.000 2.619 62 D HA 0.036 4.675 4.640 -0.001 0.000 0.224 62 D C 0.718 176.928 176.300 -0.151 0.000 1.133 62 D CA 0.088 53.902 54.000 -0.309 0.000 1.017 62 D CB 0.312 40.777 40.800 -0.558 0.000 1.077 62 D HN -0.223 nan 8.370 nan 0.000 0.503 63 K N 1.246 121.586 120.400 -0.100 0.000 2.148 63 K HA -0.106 4.214 4.320 -0.001 0.000 0.204 63 K C 1.380 177.957 176.600 -0.038 0.000 1.050 63 K CA 0.658 56.908 56.287 -0.060 0.000 0.942 63 K CB -0.166 32.305 32.500 -0.048 0.000 0.724 63 K HN 0.485 nan 8.250 nan 0.000 0.446 64 N N 0.932 119.613 118.700 -0.031 0.000 2.398 64 N HA -0.106 4.634 4.740 -0.001 0.000 0.188 64 N C -0.445 175.065 175.510 -0.000 0.000 1.122 64 N CA 0.298 53.342 53.050 -0.010 0.000 0.866 64 N CB -0.013 38.474 38.487 0.000 0.000 0.970 64 N HN 0.171 nan 8.380 nan 0.000 0.462 65 E N 0.068 120.264 120.200 -0.007 0.000 2.637 65 E HA -0.181 4.169 4.350 -0.001 0.000 0.265 65 E C -0.645 175.982 176.600 0.045 0.000 1.073 65 E CA 0.814 57.227 56.400 0.021 0.000 0.778 65 E CB -1.225 28.489 29.700 0.024 0.000 1.362 65 E HN 0.702 nan 8.360 nan 0.000 0.413 66 D N 0.562 120.989 120.400 0.046 0.000 2.340 66 D HA -0.060 4.579 4.640 -0.001 0.000 0.220 66 D C 0.306 176.675 176.300 0.116 0.000 1.039 66 D CA -0.004 54.037 54.000 0.068 0.000 0.866 66 D CB 0.284 41.119 40.800 0.059 0.000 0.913 66 D HN 0.070 nan 8.370 nan 0.000 0.523 67 K N -0.163 120.339 120.400 0.171 0.000 3.129 67 K HA -0.181 4.138 4.320 -0.001 0.000 0.273 67 K C -0.571 176.287 176.600 0.429 0.000 1.123 67 K CA 0.655 57.155 56.287 0.356 0.000 0.800 67 K CB -2.158 30.479 32.500 0.228 0.000 1.238 67 K HN 0.501 nan 8.250 nan 0.000 0.492 68 K N -0.155 120.420 120.400 0.291 0.000 2.512 68 K HA 0.549 4.868 4.320 -0.001 0.000 0.263 68 K C -0.351 176.314 176.600 0.110 0.000 0.966 68 K CA -1.004 55.440 56.287 0.262 0.000 0.851 68 K CB 1.880 34.481 32.500 0.168 0.000 1.395 68 K HN -0.143 nan 8.250 nan 0.000 0.440 69 I N 3.250 123.916 120.570 0.159 0.000 2.354 69 I HA 0.118 4.287 4.170 -0.001 0.000 0.286 69 I C -0.085 176.195 176.117 0.272 0.000 1.007 69 I CA -0.564 60.815 61.300 0.133 0.000 1.167 69 I CB 0.869 38.970 38.000 0.167 0.000 1.320 69 I HN 0.750 nan 8.210 nan 0.000 0.458 70 D N 4.880 125.426 120.400 0.242 0.000 2.478 70 D HA 0.036 4.675 4.640 -0.001 0.000 0.269 70 D C 0.986 177.467 176.300 0.301 0.000 1.232 70 D CA -0.416 53.782 54.000 0.330 0.000 1.059 70 D CB 0.803 41.727 40.800 0.206 0.000 1.104 70 D HN 0.300 nan 8.370 nan 0.000 0.566 71 F N 0.544 120.466 119.950 -0.046 0.000 2.134 71 F HA -0.184 4.343 4.527 -0.001 0.000 0.299 71 F C 2.599 178.347 175.800 -0.086 0.000 1.097 71 F CA 2.340 60.069 58.000 -0.452 0.000 1.264 71 F CB -0.399 38.261 39.000 -0.566 0.000 1.001 71 F HN 0.430 nan 8.300 nan 0.000 0.479 72 S N -0.522 115.179 115.700 0.002 0.000 2.383 72 S HA -0.212 4.257 4.470 -0.001 0.000 0.227 72 S C 1.845 176.395 174.600 -0.083 0.000 1.026 72 S CA 1.380 59.544 58.200 -0.060 0.000 0.981 72 S CB -0.817 62.390 63.200 0.013 0.000 0.818 72 S HN 0.599 nan 8.310 nan 0.000 0.472 73 E N 0.378 120.570 120.200 -0.015 0.000 2.106 73 E HA -0.053 4.296 4.350 -0.001 0.000 0.192 73 E C 1.728 178.324 176.600 -0.006 0.000 0.984 73 E CA 1.218 57.607 56.400 -0.019 0.000 0.806 73 E CB -0.316 29.384 29.700 0.000 0.000 0.750 73 E HN 0.672 nan 8.360 nan 0.000 0.458 74 F N 1.468 121.337 119.950 -0.134 0.000 2.134 74 F HA -0.161 4.366 4.527 -0.001 0.000 0.299 74 F C 1.818 177.456 175.800 -0.271 0.000 1.097 74 F CA 1.206 59.125 58.000 -0.135 0.000 1.264 74 F CB -0.124 38.835 39.000 -0.068 0.000 1.001 74 F HN -0.087 nan 8.300 nan 0.000 0.479 75 L N -0.499 120.438 121.223 -0.478 0.000 2.079 75 L HA -0.245 4.095 4.340 -0.001 0.000 0.210 75 L C 2.546 179.198 176.870 -0.364 0.000 1.081 75 L CA 1.496 56.019 54.840 -0.528 0.000 0.752 75 L CB -0.958 40.848 42.059 -0.421 0.000 0.896 75 L HN 0.115 nan 8.230 nan 0.000 0.433 76 S N 0.018 115.569 115.700 -0.247 0.000 2.382 76 S HA -0.174 4.295 4.470 -0.001 0.000 0.228 76 S C 1.817 176.297 174.600 -0.200 0.000 1.027 76 S CA 1.198 59.289 58.200 -0.182 0.000 0.991 76 S CB -0.309 62.818 63.200 -0.122 0.000 0.823 76 S HN 0.257 nan 8.310 nan 0.000 0.469 77 L N 2.090 123.178 121.223 -0.225 0.000 2.017 77 L HA 0.005 4.344 4.340 -0.001 0.000 0.208 77 L C 1.928 178.584 176.870 -0.357 0.000 1.073 77 L CA 1.637 56.342 54.840 -0.225 0.000 0.745 77 L CB -0.768 41.194 42.059 -0.161 0.000 0.894 77 L HN 0.280 nan 8.230 nan 0.000 0.432 78 L N -0.663 120.256 121.223 -0.506 0.000 2.079 78 L HA -0.148 4.192 4.340 -0.001 0.000 0.210 78 L C 2.519 179.178 176.870 -0.351 0.000 1.081 78 L CA 1.257 55.794 54.840 -0.506 0.000 0.752 78 L CB -1.468 40.254 42.059 -0.562 0.000 0.896 78 L HN 0.494 nan 8.230 nan 0.000 0.433 79 G N -0.349 108.284 108.800 -0.279 0.000 2.422 79 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.218 79 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.218 79 G C 1.130 175.932 174.900 -0.163 0.000 1.146 79 G CA 0.771 45.756 45.100 -0.192 0.000 0.769 79 G HN 0.307 nan 8.290 nan 0.000 0.547 80 D N 0.767 121.065 120.400 -0.170 0.000 2.117 80 D HA -0.085 4.554 4.640 -0.001 0.000 0.197 80 D C 2.545 178.718 176.300 -0.211 0.000 0.987 80 D CA 0.590 54.516 54.000 -0.124 0.000 0.829 80 D CB -0.204 40.563 40.800 -0.055 0.000 0.961 80 D HN 0.386 nan 8.370 nan 0.000 0.460 81 I N 1.212 121.544 120.570 -0.396 0.000 2.226 81 I HA -0.236 3.934 4.170 -0.001 0.000 0.245 81 I C 2.516 178.498 176.117 -0.225 0.000 1.100 81 I CA 1.045 61.982 61.300 -0.604 0.000 1.374 81 I CB -0.242 37.210 38.000 -0.914 0.000 1.057 81 I HN -0.083 nan 8.210 nan 0.000 0.413 82 A N 0.327 123.042 122.820 -0.175 0.000 1.902 82 A HA -0.201 4.118 4.320 -0.001 0.000 0.217 82 A C 2.387 179.994 177.584 0.038 0.000 1.181 82 A CA 2.415 54.422 52.037 -0.050 0.000 0.623 82 A CB -1.105 17.831 19.000 -0.108 0.000 0.818 82 A HN 0.384 nan 8.150 nan 0.000 0.443 83 T N -0.395 114.158 114.554 -0.002 0.000 2.746 83 T HA -0.158 4.191 4.350 -0.001 0.000 0.267 83 T C 1.638 176.396 174.700 0.096 0.000 1.039 83 T CA 1.785 63.924 62.100 0.065 0.000 1.142 83 T CB -0.414 68.471 68.868 0.028 0.000 0.866 83 T HN 0.673 nan 8.240 nan 0.000 0.444 84 D N -0.346 120.076 120.400 0.036 0.000 2.097 84 D HA -0.105 4.534 4.640 -0.001 0.000 0.195 84 D C 1.697 178.004 176.300 0.012 0.000 0.989 84 D CA 1.081 55.099 54.000 0.030 0.000 0.827 84 D CB -0.146 40.679 40.800 0.041 0.000 0.966 84 D HN 0.452 nan 8.370 nan 0.000 0.456 85 Y N -0.454 119.846 120.300 0.001 0.000 2.274 85 Y HA -0.169 4.380 4.550 -0.001 0.000 0.290 85 Y C 2.442 178.368 175.900 0.043 0.000 1.145 85 Y CA 1.653 59.766 58.100 0.020 0.000 1.203 85 Y CB -0.404 38.055 38.460 -0.002 0.000 0.984 85 Y HN 0.274 nan 8.280 nan 0.000 0.533 86 H N 0.472 119.600 119.070 0.097 0.000 2.357 86 H HA -0.133 4.422 4.556 -0.000 0.000 0.301 86 H C 1.821 177.167 175.328 0.031 0.000 1.082 86 H CA 1.497 57.562 56.048 0.030 0.000 1.342 86 H CB 0.245 30.032 29.762 0.043 0.000 1.389 86 H HN 0.302 nan 8.280 nan 0.000 0.511 87 K N 0.373 120.773 120.400 0.000 0.000 2.057 87 K HA -0.158 4.162 4.320 -0.001 0.000 0.207 87 K C 2.436 179.013 176.600 -0.038 0.000 1.049 87 K CA 1.452 57.723 56.287 -0.026 0.000 0.931 87 K CB -0.055 32.458 32.500 0.021 0.000 0.714 87 K HN 0.457 nan 8.250 nan 0.000 0.440 88 Q N 0.405 120.181 119.800 -0.040 0.000 2.135 88 Q HA -0.158 4.181 4.340 -0.001 0.000 0.204 88 Q C 2.215 178.180 176.000 -0.058 0.000 0.981 88 Q CA 1.851 57.624 55.803 -0.050 0.000 0.856 88 Q CB -0.164 28.525 28.738 -0.083 0.000 0.902 88 Q HN 0.372 nan 8.270 nan 0.000 0.425 89 S N -0.707 114.927 115.700 -0.110 0.000 2.474 89 S HA -0.151 4.318 4.470 -0.001 0.000 0.235 89 S C 1.022 175.449 174.600 -0.288 0.000 0.997 89 S CA 0.985 59.071 58.200 -0.191 0.000 0.949 89 S CB -0.248 62.813 63.200 -0.232 0.000 0.766 89 S HN 0.494 nan 8.310 nan 0.000 0.517 90 H N 0.000 119.007 119.070 -0.105 0.000 2.549 90 H HA 0.445 5.000 4.556 -0.001 0.000 0.279 90 H C 1.511 176.801 175.328 -0.063 0.000 1.018 90 H CA 0.066 56.056 56.048 -0.097 0.000 1.175 90 H CB 0.591 30.260 29.762 -0.154 0.000 1.485 90 H HN 0.555 nan 8.280 nan 0.000 0.543 91 G N 0.212 109.034 108.800 0.037 0.000 2.192 91 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.193 91 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.193 91 G C 0.472 175.374 174.900 0.004 0.000 0.999 91 G CA -0.196 44.914 45.100 0.018 0.000 0.659 91 G HN 0.555 nan 8.290 nan 0.000 0.503 92 A N 0.495 123.316 122.820 0.002 0.000 2.407 92 A HA 0.813 5.133 4.320 -0.001 0.000 0.248 92 A C 1.135 178.706 177.584 -0.021 0.000 1.082 92 A CA 0.983 53.016 52.037 -0.007 0.000 0.785 92 A CB 0.347 19.345 19.000 -0.003 0.000 1.020 92 A HN 2.115 nan 8.150 nan 0.000 0.489 93 A N 3.473 126.280 122.820 -0.022 0.000 2.531 93 A HA 0.504 4.823 4.320 -0.001 0.000 0.236 93 A C -1.969 175.586 177.584 -0.048 0.000 1.062 93 A CA -0.839 51.177 52.037 -0.035 0.000 0.760 93 A CB -0.652 18.329 19.000 -0.031 0.000 0.995 93 A HN 0.678 nan 8.150 nan 0.000 0.501 94 P HA 0.151 nan 4.420 nan 0.000 0.270 94 P C 0.281 177.517 177.300 -0.108 0.000 1.223 94 P CA 0.055 63.093 63.100 -0.104 0.000 0.785 94 P CB 0.296 31.908 31.700 -0.146 0.000 0.923 95 c N 1.688 120.236 118.600 -0.087 0.000 4.354 95 c HA -0.118 4.452 4.570 -0.001 0.000 0.307 95 c C 1.865 175.956 174.090 0.002 0.000 1.318 95 c CA 0.934 57.196 56.329 -0.110 0.000 2.060 95 c CB -2.958 39.329 42.510 -0.371 0.000 1.283 95 c HN 0.751 nan 8.230 nan 0.000 0.723 96 S N 0.323 116.054 115.700 0.050 0.000 2.527 96 S HA 0.449 4.918 4.470 -0.001 0.000 0.222 96 S C 1.140 175.776 174.600 0.060 0.000 0.985 96 S CA 1.180 59.403 58.200 0.038 0.000 0.921 96 S CB 0.318 63.535 63.200 0.028 0.000 0.772 96 S HN 2.705 nan 8.310 nan 0.000 0.529 97 G N -0.564 108.301 108.800 0.109 0.000 2.692 97 G HA2 0.338 4.298 3.960 -0.001 0.000 0.686 97 G HA3 0.338 4.298 3.960 -0.001 0.000 0.686 97 G C -0.258 174.692 174.900 0.084 0.000 1.243 97 G CA -0.719 44.445 45.100 0.105 0.000 0.782 97 G HN 1.083 nan 8.290 nan 0.000 0.625 98 G N -0.970 107.871 108.800 0.069 0.000 2.478 98 G HA2 0.844 4.804 3.960 -0.001 0.000 0.317 98 G HA3 0.844 4.804 3.960 -0.001 0.000 0.317 98 G C -0.280 174.632 174.900 0.021 0.000 1.259 98 G CA 0.695 45.821 45.100 0.043 0.000 0.933 98 G HN 1.902 nan 8.290 nan 0.000 0.478 99 S N 2.332 118.041 115.700 0.016 0.000 2.590 99 S HA 0.502 4.972 4.470 -0.001 0.000 0.286 99 S C -0.566 174.038 174.600 0.006 0.000 1.147 99 S CA -0.016 58.188 58.200 0.006 0.000 0.963 99 S CB 0.703 63.903 63.200 -0.000 0.000 1.124 99 S HN 2.004 nan 8.310 nan 0.000 0.458 100 Q N 0.000 119.802 119.800 0.003 0.000 2.315 100 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 100 Q CA 0.000 55.801 55.803 -0.003 0.000 1.022 100 Q CB 0.000 28.734 28.738 -0.006 0.000 1.108 100 Q HN 0.000 nan 8.270 nan 0.000 0.481