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 2h61_1_G DATA FIRST_RESID 1 DATA SEQUENCE SELEKAMVAL IDVFHQYSGR EGDKHKLKKS ELKELINNEL SHFLEEIKEQ DATA SEQUENCE EVVDKVMETL DNDGDGECDF QEFMAFVAMV TTACHEFFEH 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 0.000 174.618 174.600 0.031 0.000 1.055 1 S CA 0.000 58.215 58.200 0.025 0.000 1.107 1 S CB 0.000 63.214 63.200 0.023 0.000 0.593 2 E N 0.247 120.466 120.200 0.032 0.000 2.153 2 E HA -0.074 4.276 4.350 -0.001 0.000 0.194 2 E C 1.764 178.389 176.600 0.041 0.000 0.988 2 E CA 1.285 57.709 56.400 0.038 0.000 0.811 2 E CB -0.464 29.260 29.700 0.040 0.000 0.746 2 E HN 0.571 nan 8.360 nan 0.000 0.466 3 L N 1.489 122.734 121.223 0.036 0.000 2.056 3 L HA -0.105 4.235 4.340 -0.001 0.000 0.207 3 L C 1.855 178.750 176.870 0.041 0.000 1.078 3 L CA 1.799 56.660 54.840 0.035 0.000 0.749 3 L CB -0.415 41.659 42.059 0.025 0.000 0.901 3 L HN -0.030 nan 8.230 nan 0.000 0.433 4 E N -0.404 119.819 120.200 0.038 0.000 2.110 4 E HA -0.227 4.123 4.350 -0.001 0.000 0.193 4 E C 2.097 178.728 176.600 0.052 0.000 0.988 4 E CA 1.285 57.710 56.400 0.043 0.000 0.804 4 E CB -0.082 29.639 29.700 0.035 0.000 0.745 4 E HN 0.502 nan 8.360 nan 0.000 0.458 5 K N 0.619 121.049 120.400 0.050 0.000 2.032 5 K HA -0.158 4.161 4.320 -0.001 0.000 0.209 5 K C 2.251 178.894 176.600 0.072 0.000 1.048 5 K CA 1.168 57.489 56.287 0.056 0.000 0.927 5 K CB -0.204 32.326 32.500 0.050 0.000 0.712 5 K HN 0.060 nan 8.250 nan 0.000 0.441 6 A N 1.444 124.307 122.820 0.071 0.000 1.883 6 A HA -0.220 4.100 4.320 -0.001 0.000 0.217 6 A C 2.176 179.823 177.584 0.106 0.000 1.186 6 A CA 1.862 53.950 52.037 0.084 0.000 0.624 6 A CB -0.558 18.483 19.000 0.069 0.000 0.822 6 A HN 0.213 nan 8.150 nan 0.000 0.444 7 M N -0.913 118.745 119.600 0.098 0.000 2.159 7 M HA -0.125 4.355 4.480 -0.001 0.000 0.263 7 M C 2.039 178.430 176.300 0.152 0.000 1.063 7 M CA 1.301 56.677 55.300 0.126 0.000 1.110 7 M CB -0.362 32.298 32.600 0.100 0.000 1.374 7 M HN 0.248 nan 8.290 nan 0.000 0.411 8 V N 0.117 120.100 119.914 0.116 0.000 2.453 8 V HA -0.179 3.941 4.120 -0.001 0.000 0.247 8 V C 2.593 178.773 176.094 0.143 0.000 1.048 8 V CA 1.760 64.127 62.300 0.110 0.000 1.049 8 V CB -1.048 30.820 31.823 0.075 0.000 0.672 8 V HN 0.505 nan 8.190 nan 0.000 0.457 9 A N -0.194 122.713 122.820 0.145 0.000 1.978 9 A HA -0.172 4.148 4.320 -0.001 0.000 0.220 9 A C 2.204 179.933 177.584 0.241 0.000 1.170 9 A CA 1.772 53.908 52.037 0.165 0.000 0.636 9 A CB -0.446 18.639 19.000 0.142 0.000 0.810 9 A HN 0.517 nan 8.150 nan 0.000 0.448 10 L N -0.816 120.577 121.223 0.283 0.000 2.044 10 L HA -0.104 4.236 4.340 -0.001 0.000 0.205 10 L C 2.459 179.684 176.870 0.592 0.000 1.075 10 L CA 1.039 56.140 54.840 0.435 0.000 0.747 10 L CB -0.509 41.786 42.059 0.394 0.000 0.903 10 L HN 0.350 nan 8.230 nan 0.000 0.435 11 I N 0.159 120.992 120.570 0.439 0.000 2.194 11 I HA -0.352 3.817 4.170 -0.001 0.000 0.246 11 I C 2.186 178.507 176.117 0.340 0.000 1.093 11 I CA 1.582 63.036 61.300 0.257 0.000 1.355 11 I CB -0.370 37.656 38.000 0.044 0.000 1.046 11 I HN 0.318 nan 8.210 nan 0.000 0.413 12 D N 0.509 121.070 120.400 0.269 0.000 2.097 12 D HA -0.137 4.503 4.640 -0.001 0.000 0.195 12 D C 2.167 178.616 176.300 0.247 0.000 0.989 12 D CA 1.200 55.335 54.000 0.225 0.000 0.827 12 D CB 0.087 40.981 40.800 0.158 0.000 0.966 12 D HN 0.074 nan 8.370 nan 0.000 0.456 13 V N 0.352 120.435 119.914 0.282 0.000 2.358 13 V HA -0.167 3.953 4.120 -0.001 0.000 0.246 13 V C 2.200 178.431 176.094 0.227 0.000 1.047 13 V CA 1.551 64.022 62.300 0.284 0.000 1.035 13 V CB -0.793 31.221 31.823 0.318 0.000 0.658 13 V HN 0.226 nan 8.190 nan 0.000 0.452 14 F N 0.710 120.662 119.950 0.005 0.000 2.091 14 F HA -0.281 4.245 4.527 -0.001 0.000 0.299 14 F C 2.559 178.248 175.800 -0.185 0.000 1.103 14 F CA 2.234 60.046 58.000 -0.314 0.000 1.228 14 F CB -0.402 38.431 39.000 -0.279 0.000 0.984 14 F HN 0.236 nan 8.300 nan 0.000 0.477 15 H N -0.272 118.859 119.070 0.102 0.000 2.462 15 H HA -0.122 4.434 4.556 -0.000 0.000 0.292 15 H C 2.203 177.446 175.328 -0.142 0.000 1.049 15 H CA 1.513 57.534 56.048 -0.045 0.000 1.334 15 H CB -0.383 29.413 29.762 0.057 0.000 1.404 15 H HN 0.512 nan 8.280 nan 0.000 0.544 16 Q N -0.010 119.797 119.800 0.010 0.000 2.224 16 Q HA -0.145 4.194 4.340 -0.001 0.000 0.203 16 Q C 1.180 176.973 176.000 -0.345 0.000 0.970 16 Q CA 1.186 56.915 55.803 -0.123 0.000 0.865 16 Q CB 0.190 28.893 28.738 -0.058 0.000 0.922 16 Q HN 0.444 nan 8.270 nan 0.000 0.445 17 Y N -0.361 119.803 120.300 -0.226 0.000 2.343 17 Y HA -0.037 4.513 4.550 -0.000 0.000 0.294 17 Y C 2.824 178.520 175.900 -0.340 0.000 1.122 17 Y CA 1.125 59.067 58.100 -0.263 0.000 1.173 17 Y CB -0.003 38.293 38.460 -0.273 0.000 1.077 17 Y HN 0.247 nan 8.280 nan 0.000 0.542 18 S N -0.804 114.640 115.700 -0.427 0.000 2.447 18 S HA -0.076 4.393 4.470 -0.001 0.000 0.233 18 S C 2.048 176.494 174.600 -0.255 0.000 1.006 18 S CA 1.068 58.974 58.200 -0.490 0.000 0.957 18 S CB -0.823 61.799 63.200 -0.963 0.000 0.773 18 S HN 0.383 nan 8.310 nan 0.000 0.507 19 G N 0.751 109.429 108.800 -0.203 0.000 2.985 19 G HA2 0.139 4.099 3.960 -0.001 0.000 0.209 19 G HA3 0.139 4.099 3.960 -0.001 0.000 0.209 19 G C 1.484 176.306 174.900 -0.129 0.000 1.165 19 G CA -0.376 44.639 45.100 -0.141 0.000 0.776 19 G HN 0.487 nan 8.290 nan 0.000 0.541 20 R N 0.128 120.545 120.500 -0.139 0.000 2.073 20 R HA 0.110 4.450 4.340 -0.001 0.000 0.229 20 R C 0.204 176.455 176.300 -0.082 0.000 1.120 20 R CA 0.958 56.988 56.100 -0.117 0.000 0.967 20 R CB 0.063 30.291 30.300 -0.120 0.000 0.862 20 R HN 0.449 nan 8.270 nan 0.000 0.436 21 E N -1.552 118.604 120.200 -0.074 0.000 2.413 21 E HA 0.411 4.760 4.350 -0.001 0.000 0.277 21 E C -0.225 176.349 176.600 -0.043 0.000 0.958 21 E CA -0.493 55.877 56.400 -0.051 0.000 0.779 21 E CB 1.713 31.387 29.700 -0.042 0.000 1.278 21 E HN 0.134 nan 8.360 nan 0.000 0.456 22 G N 2.136 110.919 108.800 -0.028 0.000 2.634 22 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.309 22 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.309 22 G C -0.148 174.746 174.900 -0.010 0.000 1.265 22 G CA 0.537 45.628 45.100 -0.014 0.000 0.998 22 G HN 0.743 nan 8.290 nan 0.000 0.551 23 D N 1.390 121.795 120.400 0.007 0.000 2.412 23 D HA 0.156 4.795 4.640 -0.001 0.000 0.257 23 D C 1.475 177.777 176.300 0.004 0.000 1.217 23 D CA -0.098 53.922 54.000 0.033 0.000 0.897 23 D CB 0.625 41.464 40.800 0.065 0.000 1.132 23 D HN 0.295 nan 8.370 nan 0.000 0.493 24 K N 2.843 123.227 120.400 -0.027 0.000 2.486 24 K HA -0.058 4.261 4.320 -0.001 0.000 0.194 24 K C 0.992 177.496 176.600 -0.160 0.000 1.033 24 K CA 0.461 56.677 56.287 -0.120 0.000 1.004 24 K CB 0.085 32.489 32.500 -0.159 0.000 0.798 24 K HN 0.561 nan 8.250 nan 0.000 0.495 25 H N 0.300 119.434 119.070 0.107 0.000 2.551 25 H HA 0.259 4.814 4.556 -0.001 0.000 0.271 25 H C -0.176 175.300 175.328 0.248 0.000 0.984 25 H CA 0.178 56.351 56.048 0.209 0.000 1.164 25 H CB 0.745 30.627 29.762 0.200 0.000 1.437 25 H HN 0.037 nan 8.280 nan 0.000 0.550 26 K N 0.629 121.138 120.400 0.181 0.000 2.482 26 K HA 0.435 4.755 4.320 -0.001 0.000 0.257 26 K C -0.840 175.730 176.600 -0.049 0.000 0.969 26 K CA -0.805 55.588 56.287 0.176 0.000 0.842 26 K CB 2.803 35.390 32.500 0.146 0.000 1.359 26 K HN -0.098 nan 8.250 nan 0.000 0.441 27 L N 3.357 124.556 121.223 -0.040 0.000 2.257 27 L HA 0.296 4.636 4.340 -0.001 0.000 0.290 27 L C 0.369 177.214 176.870 -0.042 0.000 1.044 27 L CA -0.497 54.272 54.840 -0.119 0.000 0.810 27 L CB 0.592 42.569 42.059 -0.136 0.000 1.193 27 L HN 0.562 nan 8.230 nan 0.000 0.425 28 K N 2.760 123.132 120.400 -0.046 0.000 2.118 28 K HA 0.283 4.603 4.320 -0.001 0.000 0.240 28 K C 0.418 176.994 176.600 -0.039 0.000 1.035 28 K CA -0.665 55.604 56.287 -0.030 0.000 0.899 28 K CB 1.132 33.618 32.500 -0.024 0.000 1.085 28 K HN 0.306 nan 8.250 nan 0.000 0.498 29 K N 0.288 120.669 120.400 -0.032 0.000 2.057 29 K HA -0.174 4.145 4.320 -0.001 0.000 0.207 29 K C 2.344 178.921 176.600 -0.038 0.000 1.049 29 K CA 2.164 58.428 56.287 -0.039 0.000 0.931 29 K CB -0.240 32.242 32.500 -0.030 0.000 0.714 29 K HN 0.776 nan 8.250 nan 0.000 0.440 30 S N 1.145 116.829 115.700 -0.026 0.000 2.370 30 S HA -0.204 4.266 4.470 -0.001 0.000 0.226 30 S C 1.833 176.430 174.600 -0.006 0.000 1.033 30 S CA 1.323 59.513 58.200 -0.016 0.000 1.011 30 S CB -0.321 62.872 63.200 -0.012 0.000 0.852 30 S HN 0.314 nan 8.310 nan 0.000 0.457 31 E N 0.894 121.087 120.200 -0.011 0.000 2.072 31 E HA -0.008 4.341 4.350 -0.001 0.000 0.191 31 E C 2.074 178.654 176.600 -0.033 0.000 0.985 31 E CA 1.015 57.427 56.400 0.019 0.000 0.801 31 E CB -0.313 29.372 29.700 -0.026 0.000 0.750 31 E HN 0.433 nan 8.360 nan 0.000 0.452 32 L N 1.819 122.992 121.223 -0.083 0.000 2.046 32 L HA -0.179 4.161 4.340 -0.001 0.000 0.208 32 L C 2.200 178.992 176.870 -0.129 0.000 1.077 32 L CA 1.833 56.593 54.840 -0.133 0.000 0.747 32 L CB -0.244 41.732 42.059 -0.139 0.000 0.896 32 L HN -0.087 nan 8.230 nan 0.000 0.432 33 K N -0.441 119.910 120.400 -0.082 0.000 2.032 33 K HA -0.240 4.080 4.320 -0.001 0.000 0.209 33 K C 2.014 178.581 176.600 -0.055 0.000 1.048 33 K CA 2.030 58.282 56.287 -0.057 0.000 0.927 33 K CB -0.143 32.338 32.500 -0.032 0.000 0.712 33 K HN 0.473 nan 8.250 nan 0.000 0.441 34 E N 0.695 120.878 120.200 -0.029 0.000 2.110 34 E HA -0.184 4.165 4.350 -0.001 0.000 0.193 34 E C 2.038 178.539 176.600 -0.164 0.000 0.988 34 E CA 1.041 57.459 56.400 0.030 0.000 0.804 34 E CB -0.048 29.767 29.700 0.191 0.000 0.745 34 E HN 0.301 nan 8.360 nan 0.000 0.458 35 L N 0.748 121.673 121.223 -0.497 0.000 1.994 35 L HA -0.191 4.149 4.340 -0.001 0.000 0.208 35 L C 2.184 178.856 176.870 -0.330 0.000 1.071 35 L CA 1.288 55.565 54.840 -0.938 0.000 0.745 35 L CB -0.120 41.457 42.059 -0.802 0.000 0.892 35 L HN 0.136 nan 8.230 nan 0.000 0.431 36 I N 0.259 120.748 120.570 -0.136 0.000 2.163 36 I HA -0.371 3.798 4.170 -0.001 0.000 0.243 36 I C 2.059 178.156 176.117 -0.033 0.000 1.085 36 I CA 2.176 63.475 61.300 -0.002 0.000 1.347 36 I CB -0.562 37.473 38.000 0.058 0.000 1.044 36 I HN 0.401 nan 8.210 nan 0.000 0.408 37 N N 0.393 119.064 118.700 -0.049 0.000 2.244 37 N HA -0.123 4.617 4.740 -0.001 0.000 0.183 37 N C 1.385 176.866 175.510 -0.049 0.000 1.016 37 N CA 0.852 53.879 53.050 -0.039 0.000 0.866 37 N CB -0.007 38.468 38.487 -0.020 0.000 0.980 37 N HN 0.355 nan 8.380 nan 0.000 0.430 38 N N 0.213 118.890 118.700 -0.039 0.000 2.415 38 N HA 0.008 4.748 4.740 -0.001 0.000 0.174 38 N C 0.773 176.277 175.510 -0.010 0.000 1.048 38 N CA 0.732 53.786 53.050 0.006 0.000 0.895 38 N CB 0.366 38.930 38.487 0.128 0.000 1.036 38 N HN 0.200 nan 8.380 nan 0.000 0.449 39 E N -0.150 120.019 120.200 -0.053 0.000 2.490 39 E HA 0.257 4.606 4.350 -0.001 0.000 0.209 39 E C 0.562 177.132 176.600 -0.051 0.000 0.971 39 E CA 0.089 56.474 56.400 -0.024 0.000 0.988 39 E CB 1.012 30.704 29.700 -0.014 0.000 1.029 39 E HN 0.232 nan 8.360 nan 0.000 0.496 40 L N 1.517 122.700 121.223 -0.066 0.000 3.289 40 L HA 0.150 4.489 4.340 -0.001 0.000 0.291 40 L C 1.522 178.320 176.870 -0.119 0.000 1.279 40 L CA 0.037 54.836 54.840 -0.068 0.000 1.025 40 L CB 0.449 42.547 42.059 0.064 0.000 1.413 40 L HN -0.055 nan 8.230 nan 0.000 0.593 41 S N -2.023 113.531 115.700 -0.244 0.000 2.474 41 S HA -0.163 4.307 4.470 -0.001 0.000 0.235 41 S C 1.348 175.694 174.600 -0.423 0.000 0.997 41 S CA 1.071 59.067 58.200 -0.340 0.000 0.949 41 S CB -0.346 62.590 63.200 -0.440 0.000 0.766 41 S HN 0.599 nan 8.310 nan 0.000 0.517 42 H N -1.217 117.775 119.070 -0.129 0.000 2.648 42 H HA 0.390 4.945 4.556 -0.001 0.000 0.265 42 H C 0.742 176.135 175.328 0.109 0.000 0.961 42 H CA 0.361 56.355 56.048 -0.090 0.000 1.185 42 H CB 0.148 29.790 29.762 -0.200 0.000 1.449 42 H HN 0.372 nan 8.280 nan 0.000 0.523 43 F N 0.083 120.054 119.950 0.036 0.000 2.622 43 F HA 0.331 4.858 4.527 -0.001 0.000 0.288 43 F C 0.365 176.136 175.800 -0.049 0.000 1.120 43 F CA 0.048 58.031 58.000 -0.028 0.000 1.423 43 F CB 0.290 39.262 39.000 -0.046 0.000 1.127 43 F HN -0.071 nan 8.300 nan 0.000 0.588 44 L N -0.133 121.176 121.223 0.143 0.000 2.370 44 L HA 0.355 4.695 4.340 -0.001 0.000 0.266 44 L C 0.028 176.921 176.870 0.039 0.000 1.002 44 L CA -0.931 53.957 54.840 0.080 0.000 0.818 44 L CB 2.405 44.524 42.059 0.099 0.000 1.325 44 L HN -0.205 nan 8.230 nan 0.000 0.418 45 E N 1.697 121.917 120.200 0.033 0.000 2.413 45 E HA -0.007 4.343 4.350 -0.001 0.000 0.263 45 E C -0.315 176.293 176.600 0.014 0.000 1.015 45 E CA 0.058 56.469 56.400 0.018 0.000 0.916 45 E CB 0.950 30.662 29.700 0.020 0.000 0.947 45 E HN 0.427 nan 8.360 nan 0.000 0.440 46 E N 3.143 123.342 120.200 -0.001 0.000 2.413 46 E HA -0.031 4.318 4.350 -0.001 0.000 0.263 46 E C -0.571 176.030 176.600 0.003 0.000 1.015 46 E CA -0.152 56.245 56.400 -0.006 0.000 0.916 46 E CB 0.527 30.218 29.700 -0.015 0.000 0.947 46 E HN 0.367 nan 8.360 nan 0.000 0.440 47 I N 5.185 125.756 120.570 0.002 0.000 2.371 47 I HA 0.052 4.222 4.170 -0.001 0.000 0.290 47 I C 0.914 177.030 176.117 -0.002 0.000 1.028 47 I CA 0.165 61.466 61.300 0.002 0.000 1.345 47 I CB 0.739 38.738 38.000 -0.002 0.000 1.407 47 I HN 0.579 nan 8.210 nan 0.000 0.501 48 K N 4.890 125.289 120.400 -0.000 0.000 2.517 48 K HA 0.274 4.594 4.320 -0.001 0.000 0.210 48 K C -0.415 176.184 176.600 -0.001 0.000 1.166 48 K CA -0.065 56.221 56.287 -0.001 0.000 1.030 48 K CB 0.972 33.472 32.500 0.000 0.000 0.974 48 K HN 0.558 nan 8.250 nan 0.000 0.585 49 E N 1.139 121.339 120.200 -0.001 0.000 2.224 49 E HA 0.088 4.438 4.350 -0.001 0.000 0.265 49 E C 0.052 176.650 176.600 -0.004 0.000 0.878 49 E CA -0.329 56.071 56.400 -0.001 0.000 0.759 49 E CB 2.104 31.805 29.700 0.001 0.000 1.164 49 E HN -0.101 nan 8.360 nan 0.000 0.414 50 Q N 2.245 122.042 119.800 -0.005 0.000 2.181 50 Q HA -0.244 4.096 4.340 -0.001 0.000 0.205 50 Q C 1.348 177.344 176.000 -0.007 0.000 0.980 50 Q CA 1.903 57.702 55.803 -0.007 0.000 0.862 50 Q CB 0.120 28.855 28.738 -0.006 0.000 0.905 50 Q HN 0.660 nan 8.270 nan 0.000 0.429 51 E N -1.426 118.771 120.200 -0.004 0.000 2.204 51 E HA -0.116 4.234 4.350 -0.001 0.000 0.194 51 E C 1.703 178.301 176.600 -0.003 0.000 0.989 51 E CA 1.000 57.398 56.400 -0.003 0.000 0.824 51 E CB 0.177 29.877 29.700 -0.001 0.000 0.756 51 E HN 0.257 nan 8.360 nan 0.000 0.477 52 V N -0.046 119.867 119.914 -0.002 0.000 2.358 52 V HA -0.223 3.897 4.120 -0.001 0.000 0.246 52 V C 2.231 178.320 176.094 -0.009 0.000 1.047 52 V CA 1.156 63.456 62.300 -0.000 0.000 1.035 52 V CB -0.245 31.581 31.823 0.005 0.000 0.658 52 V HN 0.168 nan 8.190 nan 0.000 0.452 53 V N 0.431 120.335 119.914 -0.017 0.000 2.252 53 V HA -0.314 3.805 4.120 -0.001 0.000 0.249 53 V C 2.342 178.415 176.094 -0.034 0.000 1.056 53 V CA 2.434 64.715 62.300 -0.032 0.000 1.022 53 V CB -0.757 31.049 31.823 -0.029 0.000 0.641 53 V HN 0.553 nan 8.190 nan 0.000 0.445 54 D N -0.319 120.068 120.400 -0.022 0.000 2.123 54 D HA -0.203 4.437 4.640 -0.001 0.000 0.196 54 D C 2.160 178.449 176.300 -0.018 0.000 0.992 54 D CA 1.629 55.617 54.000 -0.019 0.000 0.833 54 D CB -0.265 40.529 40.800 -0.011 0.000 0.954 54 D HN 0.370 nan 8.370 nan 0.000 0.455 55 K N 0.657 121.049 120.400 -0.012 0.000 2.057 55 K HA -0.083 4.237 4.320 -0.001 0.000 0.207 55 K C 1.919 178.512 176.600 -0.011 0.000 1.049 55 K CA 0.738 57.022 56.287 -0.006 0.000 0.931 55 K CB -0.321 32.180 32.500 0.002 0.000 0.714 55 K HN -0.052 nan 8.250 nan 0.000 0.440 56 V N 0.752 120.651 119.914 -0.025 0.000 2.261 56 V HA -0.247 3.873 4.120 -0.001 0.000 0.246 56 V C 2.378 178.426 176.094 -0.077 0.000 1.047 56 V CA 2.072 64.342 62.300 -0.051 0.000 1.015 56 V CB -0.494 31.267 31.823 -0.104 0.000 0.642 56 V HN 0.444 nan 8.190 nan 0.000 0.446 57 M N 1.049 120.602 119.600 -0.078 0.000 2.108 57 M HA -0.224 4.256 4.480 -0.001 0.000 0.261 57 M C 2.195 178.477 176.300 -0.030 0.000 1.066 57 M CA 2.339 57.601 55.300 -0.063 0.000 1.107 57 M CB -0.683 31.887 32.600 -0.050 0.000 1.356 57 M HN 0.609 nan 8.290 nan 0.000 0.406 58 E N -2.027 118.162 120.200 -0.020 0.000 2.110 58 E HA -0.194 4.155 4.350 -0.001 0.000 0.193 58 E C 1.613 178.212 176.600 -0.002 0.000 0.988 58 E CA 1.895 58.291 56.400 -0.007 0.000 0.804 58 E CB -0.903 28.795 29.700 -0.004 0.000 0.745 58 E HN 0.468 nan 8.360 nan 0.000 0.458 59 T N 1.261 115.815 114.554 -0.001 0.000 2.788 59 T HA -0.045 4.304 4.350 -0.001 0.000 0.268 59 T C 1.771 176.480 174.700 0.015 0.000 1.044 59 T CA 1.146 63.254 62.100 0.012 0.000 1.139 59 T CB -0.069 68.815 68.868 0.027 0.000 0.867 59 T HN 0.162 nan 8.240 nan 0.000 0.454 60 L N 0.288 121.512 121.223 0.002 0.000 2.249 60 L HA 0.157 4.497 4.340 -0.001 0.000 0.207 60 L C 0.862 177.741 176.870 0.015 0.000 1.090 60 L CA 0.345 55.192 54.840 0.010 0.000 0.802 60 L CB -0.102 41.942 42.059 -0.025 0.000 0.947 60 L HN 0.153 nan 8.230 nan 0.000 0.453 61 D N 0.381 120.786 120.400 0.009 0.000 2.374 61 D HA 0.010 4.649 4.640 -0.001 0.000 0.240 61 D C 0.606 176.915 176.300 0.015 0.000 1.229 61 D CA 0.148 54.158 54.000 0.016 0.000 0.895 61 D CB 0.449 41.255 40.800 0.011 0.000 1.046 61 D HN -0.040 nan 8.370 nan 0.000 0.498 62 N N 2.508 121.219 118.700 0.018 0.000 2.325 62 N HA -0.024 4.716 4.740 -0.001 0.000 0.182 62 N C 0.077 175.595 175.510 0.014 0.000 1.088 62 N CA 0.240 53.298 53.050 0.014 0.000 0.879 62 N CB 0.487 38.980 38.487 0.011 0.000 0.983 62 N HN 0.544 nan 8.380 nan 0.000 0.471 63 D N -1.303 119.108 120.400 0.019 0.000 2.431 63 D HA 0.193 4.832 4.640 -0.001 0.000 0.213 63 D C 1.092 177.402 176.300 0.018 0.000 1.130 63 D CA -0.163 53.848 54.000 0.018 0.000 0.834 63 D CB -0.231 40.582 40.800 0.023 0.000 0.985 63 D HN 0.052 nan 8.370 nan 0.000 0.504 64 G N 2.139 110.949 108.800 0.016 0.000 2.168 64 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.257 64 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.257 64 G C 0.581 175.491 174.900 0.016 0.000 0.997 64 G CA 0.609 45.717 45.100 0.014 0.000 0.708 64 G HN 0.544 nan 8.290 nan 0.000 0.520 65 D N -0.349 120.063 120.400 0.021 0.000 2.349 65 D HA 0.315 4.954 4.640 -0.001 0.000 0.224 65 D C 1.842 178.154 176.300 0.020 0.000 1.029 65 D CA 0.635 54.648 54.000 0.023 0.000 0.879 65 D CB -0.686 40.132 40.800 0.031 0.000 0.906 65 D HN 1.549 nan 8.370 nan 0.000 0.528 66 G N -0.109 108.701 108.800 0.016 0.000 2.162 66 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.260 66 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.260 66 G C 0.015 174.921 174.900 0.011 0.000 0.976 66 G CA 0.484 45.590 45.100 0.010 0.000 0.655 66 G HN 0.510 nan 8.290 nan 0.000 0.533 67 E N -1.525 118.689 120.200 0.023 0.000 2.393 67 E HA 0.570 4.920 4.350 -0.001 0.000 0.265 67 E C -0.673 175.958 176.600 0.052 0.000 0.941 67 E CA -0.662 55.757 56.400 0.031 0.000 0.801 67 E CB 2.019 31.744 29.700 0.041 0.000 1.313 67 E HN 0.303 nan 8.360 nan 0.000 0.435 68 C N 2.856 122.202 119.300 0.076 0.000 2.258 68 C HA 0.282 4.741 4.460 -0.001 0.000 0.321 68 C C -0.208 174.931 174.990 0.248 0.000 1.168 68 C CA -0.660 58.436 59.018 0.130 0.000 1.531 68 C CB -1.461 26.348 27.740 0.115 0.000 2.095 68 C HN 0.711 nan 8.230 nan 0.000 0.449 69 D N 2.765 123.291 120.400 0.211 0.000 2.414 69 D HA 0.019 4.659 4.640 -0.001 0.000 0.259 69 D C 0.857 177.222 176.300 0.109 0.000 1.269 69 D CA -0.621 53.532 54.000 0.254 0.000 1.028 69 D CB 0.126 41.020 40.800 0.157 0.000 1.093 69 D HN 0.409 nan 8.370 nan 0.000 0.545 70 F N -0.422 119.314 119.950 -0.357 0.000 2.146 70 F HA -0.114 4.413 4.527 -0.000 0.000 0.298 70 F C 2.551 178.228 175.800 -0.206 0.000 1.096 70 F CA 1.898 59.453 58.000 -0.741 0.000 1.275 70 F CB -0.318 38.228 39.000 -0.758 0.000 1.008 70 F HN 0.475 nan 8.300 nan 0.000 0.480 71 Q N 0.225 119.974 119.800 -0.086 0.000 2.096 71 Q HA -0.249 4.090 4.340 -0.001 0.000 0.204 71 Q C 2.069 177.991 176.000 -0.130 0.000 0.982 71 Q CA 2.247 57.982 55.803 -0.112 0.000 0.850 71 Q CB -0.217 28.518 28.738 -0.005 0.000 0.901 71 Q HN 0.565 nan 8.270 nan 0.000 0.422 72 E N -0.458 119.719 120.200 -0.040 0.000 2.106 72 E HA -0.180 4.170 4.350 -0.001 0.000 0.192 72 E C 1.663 178.289 176.600 0.043 0.000 0.984 72 E CA 0.942 57.348 56.400 0.009 0.000 0.806 72 E CB -0.181 29.553 29.700 0.056 0.000 0.750 72 E HN 0.362 nan 8.360 nan 0.000 0.458 73 F N 1.175 121.040 119.950 -0.141 0.000 2.186 73 F HA -0.167 4.360 4.527 -0.000 0.000 0.299 73 F C 2.040 177.747 175.800 -0.155 0.000 1.090 73 F CA 1.081 59.038 58.000 -0.071 0.000 1.307 73 F CB -0.013 38.942 39.000 -0.075 0.000 1.019 73 F HN -0.053 nan 8.300 nan 0.000 0.489 74 M N 0.516 119.813 119.600 -0.506 0.000 2.149 74 M HA -0.148 4.331 4.480 -0.001 0.000 0.261 74 M C 2.480 178.581 176.300 -0.333 0.000 1.064 74 M CA 1.566 56.543 55.300 -0.539 0.000 1.102 74 M CB -1.985 30.311 32.600 -0.507 0.000 1.369 74 M HN 0.315 nan 8.290 nan 0.000 0.408 75 A N -0.732 121.967 122.820 -0.202 0.000 1.930 75 A HA -0.182 4.137 4.320 -0.001 0.000 0.217 75 A C 2.089 179.625 177.584 -0.079 0.000 1.175 75 A CA 1.163 53.132 52.037 -0.114 0.000 0.627 75 A CB -0.973 17.997 19.000 -0.051 0.000 0.815 75 A HN 0.412 nan 8.150 nan 0.000 0.443 76 F N 0.969 120.784 119.950 -0.225 0.000 2.102 76 F HA -0.162 4.365 4.527 -0.001 0.000 0.298 76 F C 2.273 177.904 175.800 -0.281 0.000 1.105 76 F CA 1.825 59.700 58.000 -0.208 0.000 1.239 76 F CB -0.589 38.312 39.000 -0.165 0.000 0.991 76 F HN 0.029 nan 8.300 nan 0.000 0.474 77 V N 0.776 120.370 119.914 -0.534 0.000 2.282 77 V HA -0.363 3.756 4.120 -0.001 0.000 0.249 77 V C 2.798 178.665 176.094 -0.377 0.000 1.057 77 V CA 2.043 64.018 62.300 -0.541 0.000 1.032 77 V CB -1.771 29.715 31.823 -0.561 0.000 0.645 77 V HN 0.497 nan 8.190 nan 0.000 0.447 78 A N -0.544 122.100 122.820 -0.293 0.000 1.883 78 A HA -0.288 4.032 4.320 -0.001 0.000 0.217 78 A C 2.280 179.737 177.584 -0.213 0.000 1.186 78 A CA 2.443 54.352 52.037 -0.214 0.000 0.624 78 A CB -0.585 18.316 19.000 -0.166 0.000 0.822 78 A HN 0.450 nan 8.150 nan 0.000 0.444 79 M N 0.087 119.553 119.600 -0.223 0.000 2.065 79 M HA -0.127 4.352 4.480 -0.001 0.000 0.259 79 M C 2.093 178.241 176.300 -0.252 0.000 1.069 79 M CA 2.182 57.364 55.300 -0.197 0.000 1.110 79 M CB -0.767 31.746 32.600 -0.145 0.000 1.328 79 M HN 0.243 nan 8.290 nan 0.000 0.405 80 V N 0.249 119.928 119.914 -0.391 0.000 2.343 80 V HA -0.250 3.870 4.120 -0.001 0.000 0.247 80 V C 2.363 178.274 176.094 -0.306 0.000 1.051 80 V CA 2.233 64.306 62.300 -0.378 0.000 1.036 80 V CB -1.468 30.046 31.823 -0.516 0.000 0.654 80 V HN 0.524 nan 8.190 nan 0.000 0.451 81 T N -0.449 113.937 114.554 -0.281 0.000 2.708 81 T HA -0.207 4.143 4.350 -0.001 0.000 0.266 81 T C 1.974 176.540 174.700 -0.224 0.000 1.037 81 T CA 2.072 64.022 62.100 -0.251 0.000 1.146 81 T CB -0.489 68.263 68.868 -0.193 0.000 0.865 81 T HN 0.527 nan 8.240 nan 0.000 0.435 82 T N 2.116 116.559 114.554 -0.185 0.000 2.684 82 T HA -0.100 4.249 4.350 -0.001 0.000 0.267 82 T C 2.417 177.060 174.700 -0.094 0.000 1.036 82 T CA 1.324 63.347 62.100 -0.127 0.000 1.148 82 T CB -0.648 68.149 68.868 -0.118 0.000 0.863 82 T HN 0.463 nan 8.240 nan 0.000 0.436 83 A N 0.224 122.962 122.820 -0.136 0.000 1.908 83 A HA -0.153 4.167 4.320 -0.001 0.000 0.218 83 A C 2.727 180.223 177.584 -0.147 0.000 1.181 83 A CA 1.596 53.563 52.037 -0.117 0.000 0.627 83 A CB -1.370 17.552 19.000 -0.130 0.000 0.818 83 A HN 0.618 nan 8.150 nan 0.000 0.445 84 C N -1.476 117.653 119.300 -0.285 0.000 2.440 84 C HA -0.084 4.375 4.460 -0.001 0.000 0.278 84 C C 2.644 177.373 174.990 -0.435 0.000 1.295 84 C CA 1.070 59.831 59.018 -0.428 0.000 1.738 84 C CB -1.360 25.934 27.740 -0.744 0.000 1.987 84 C HN 0.778 nan 8.230 nan 0.000 0.492 85 H N 0.601 119.405 119.070 -0.443 0.000 2.293 85 H HA -0.132 4.423 4.556 -0.001 0.000 0.300 85 H C 2.082 177.295 175.328 -0.191 0.000 1.082 85 H CA 2.113 57.901 56.048 -0.433 0.000 1.308 85 H CB -0.394 29.206 29.762 -0.271 0.000 1.375 85 H HN 0.537 nan 8.280 nan 0.000 0.495 86 E N -0.292 119.830 120.200 -0.131 0.000 2.118 86 E HA -0.194 4.155 4.350 -0.001 0.000 0.195 86 E C 2.057 178.628 176.600 -0.047 0.000 0.992 86 E CA 1.018 57.358 56.400 -0.099 0.000 0.804 86 E CB -0.295 29.418 29.700 0.021 0.000 0.741 86 E HN 0.407 nan 8.360 nan 0.000 0.458 87 F N 0.006 119.898 119.950 -0.096 0.000 2.236 87 F HA -0.215 4.312 4.527 -0.000 0.000 0.302 87 F C 1.193 177.139 175.800 0.245 0.000 1.073 87 F CA 1.088 59.122 58.000 0.057 0.000 1.336 87 F CB 0.104 39.156 39.000 0.087 0.000 1.040 87 F HN 0.001 nan 8.300 nan 0.000 0.507 88 F N 0.318 120.187 119.950 -0.135 0.000 2.765 88 F HA 0.202 4.729 4.527 -0.001 0.000 0.302 88 F C 0.922 176.584 175.800 -0.231 0.000 1.111 88 F CA -0.494 57.393 58.000 -0.189 0.000 1.359 88 F CB -1.238 37.706 39.000 -0.093 0.000 1.097 88 F HN -0.208 nan 8.300 nan 0.000 0.577 89 E N 0.386 120.528 120.200 -0.096 0.000 2.313 89 E HA 0.045 4.395 4.350 -0.001 0.000 0.276 89 E C -0.212 176.370 176.600 -0.029 0.000 1.031 89 E CA -0.073 56.257 56.400 -0.117 0.000 0.857 89 E CB 0.861 30.459 29.700 -0.171 0.000 1.040 89 E HN 0.266 nan 8.360 nan 0.000 0.408 90 H N 0.000 119.031 119.070 -0.064 0.000 2.539 90 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 90 H CA 0.000 56.020 56.048 -0.047 0.000 1.023 90 H CB 0.000 29.745 29.762 -0.028 0.000 1.292 90 H HN 0.000 nan 8.280 nan 0.000 0.496