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 1wjx_1_A DATA FIRST_RESID 3 DATA SEQUENCE VLENRRARHD YEILETYEAG IALKGTEVKS LRAGKVDFTG SFARFEDGEL DATA SEQUENCE YLENLYIAPX XXXXXXXVDP RRKRKLLLHK HELRRLLGKV EQKGLTLVPL DATA SEQUENCE KIYFNERGYA KVLLGLARGK 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.199 176.094 0.175 0.000 1.182 3 V CA 0.000 62.409 62.300 0.182 0.000 1.235 3 V CB 0.000 31.886 31.823 0.105 0.000 1.184 4 L N 4.351 125.708 121.223 0.223 0.000 2.264 4 L HA 0.647 4.989 4.340 0.003 0.000 0.289 4 L C 0.204 177.259 176.870 0.307 0.000 1.044 4 L CA -0.231 54.770 54.840 0.270 0.000 0.807 4 L CB 1.127 43.352 42.059 0.278 0.000 1.192 4 L HN 0.625 nan 8.230 nan 0.000 0.425 5 E N 2.317 122.650 120.200 0.221 0.000 2.227 5 E HA 0.211 4.563 4.350 0.003 0.000 0.268 5 E C -0.774 175.728 176.600 -0.163 0.000 0.907 5 E CA -0.883 55.519 56.400 0.004 0.000 0.786 5 E CB 2.184 31.887 29.700 0.005 0.000 1.191 5 E HN 0.341 nan 8.360 nan 0.000 0.411 6 N N 2.669 121.016 118.700 -0.589 0.000 2.719 6 N HA 0.023 4.765 4.740 0.003 0.000 0.243 6 N C 0.505 175.906 175.510 -0.181 0.000 1.104 6 N CA -0.039 52.647 53.050 -0.607 0.000 0.981 6 N CB 0.192 38.157 38.487 -0.871 0.000 1.290 6 N HN 0.345 nan 8.380 nan 0.000 0.513 7 R N 1.825 122.302 120.500 -0.039 0.000 2.096 7 R HA -0.110 4.232 4.340 0.003 0.000 0.235 7 R C 1.788 178.125 176.300 0.063 0.000 1.127 7 R CA 0.787 56.897 56.100 0.016 0.000 0.968 7 R CB -0.402 29.915 30.300 0.029 0.000 0.861 7 R HN 0.580 nan 8.270 nan 0.000 0.440 8 R N 0.682 121.229 120.500 0.078 0.000 2.073 8 R HA -0.078 4.264 4.340 0.003 0.000 0.234 8 R C 2.088 178.516 176.300 0.213 0.000 1.134 8 R CA 1.581 57.771 56.100 0.149 0.000 0.952 8 R CB -0.252 30.140 30.300 0.153 0.000 0.850 8 R HN 0.185 nan 8.270 nan 0.000 0.433 9 A N 1.338 124.224 122.820 0.110 0.000 1.908 9 A HA -0.153 4.169 4.320 0.003 0.000 0.218 9 A C 2.127 179.814 177.584 0.171 0.000 1.181 9 A CA 1.299 53.393 52.037 0.095 0.000 0.627 9 A CB -0.433 18.504 19.000 -0.105 0.000 0.818 9 A HN 0.259 nan 8.150 nan 0.000 0.445 10 R N -1.102 119.457 120.500 0.098 0.000 2.092 10 R HA -0.093 4.249 4.340 0.003 0.000 0.231 10 R C 2.115 178.496 176.300 0.135 0.000 1.119 10 R CA 1.543 57.699 56.100 0.093 0.000 0.970 10 R CB -0.953 29.381 30.300 0.055 0.000 0.864 10 R HN 0.826 nan 8.270 nan 0.000 0.440 11 H N 0.354 119.463 119.070 0.066 0.000 2.448 11 H HA -0.010 4.548 4.556 0.003 0.000 0.292 11 H C 0.264 175.610 175.328 0.031 0.000 1.035 11 H CA 1.001 57.075 56.048 0.043 0.000 1.349 11 H CB 0.619 30.402 29.762 0.034 0.000 1.425 11 H HN 0.080 nan 8.280 nan 0.000 0.539 12 D N -0.807 119.656 120.400 0.105 0.000 2.379 12 D HA 0.052 4.694 4.640 0.003 0.000 0.208 12 D C -0.449 175.647 176.300 -0.340 0.000 1.065 12 D CA 0.272 54.198 54.000 -0.123 0.000 0.848 12 D CB 0.438 41.161 40.800 -0.128 0.000 0.949 12 D HN 0.250 nan 8.370 nan 0.000 0.509 13 Y N 0.637 120.928 120.300 -0.016 0.000 2.576 13 Y HA 0.352 4.905 4.550 0.004 0.000 0.346 13 Y C 0.275 176.163 175.900 -0.019 0.000 1.018 13 Y CA -1.151 56.941 58.100 -0.013 0.000 1.050 13 Y CB 1.309 39.772 38.460 0.004 0.000 1.280 13 Y HN -0.358 nan 8.280 nan 0.000 0.474 14 E N 2.338 122.626 120.200 0.146 0.000 2.200 14 E HA 0.354 4.706 4.350 0.003 0.000 0.283 14 E C -0.945 175.708 176.600 0.089 0.000 1.015 14 E CA -0.530 55.916 56.400 0.077 0.000 0.819 14 E CB 1.023 30.748 29.700 0.041 0.000 1.081 14 E HN 0.287 nan 8.360 nan 0.000 0.397 15 I N 5.040 125.645 120.570 0.058 0.000 2.315 15 I HA 0.160 4.332 4.170 0.003 0.000 0.291 15 I C 0.733 176.865 176.117 0.025 0.000 1.006 15 I CA -0.020 61.305 61.300 0.041 0.000 1.265 15 I CB 0.272 38.284 38.000 0.021 0.000 1.387 15 I HN 0.505 nan 8.210 nan 0.000 0.475 16 L N 4.512 125.755 121.223 0.032 0.000 2.618 16 L HA 0.292 4.634 4.340 0.003 0.000 0.156 16 L C 0.561 177.425 176.870 -0.010 0.000 1.675 16 L CA -0.733 54.120 54.840 0.022 0.000 3.113 16 L CB -0.242 41.844 42.059 0.046 0.000 3.006 16 L HN 0.400 nan 8.230 nan 0.000 0.867 17 E N 0.423 120.615 120.200 -0.014 0.000 2.418 17 E HA 0.165 4.517 4.350 0.003 0.000 0.261 17 E C -0.432 176.019 176.600 -0.248 0.000 1.070 17 E CA 0.081 56.392 56.400 -0.148 0.000 0.931 17 E CB 0.568 30.177 29.700 -0.153 0.000 0.954 17 E HN 0.474 nan 8.360 nan 0.000 0.439 18 T N -0.770 113.507 114.554 -0.462 0.000 2.930 18 T HA 0.699 5.051 4.350 0.003 0.000 0.290 18 T C -1.048 173.198 174.700 -0.757 0.000 1.052 18 T CA -0.854 61.019 62.100 -0.379 0.000 1.017 18 T CB 0.663 69.445 68.868 -0.143 0.000 1.137 18 T HN 0.357 nan 8.240 nan 0.000 0.511 19 Y N -1.086 119.219 120.300 0.007 0.000 2.562 19 Y HA 0.641 5.193 4.550 0.004 0.000 0.345 19 Y C -0.104 175.788 175.900 -0.013 0.000 1.045 19 Y CA -1.131 56.971 58.100 0.003 0.000 1.028 19 Y CB 2.141 40.600 38.460 -0.002 0.000 1.297 19 Y HN 0.866 nan 8.280 nan 0.000 0.463 20 E N 1.404 121.675 120.200 0.117 0.000 2.212 20 E HA 0.879 5.231 4.350 0.003 0.000 0.268 20 E C -1.504 175.070 176.600 -0.045 0.000 0.902 20 E CA -0.844 55.574 56.400 0.031 0.000 0.779 20 E CB 1.734 31.449 29.700 0.025 0.000 1.172 20 E HN 0.786 nan 8.360 nan 0.000 0.409 21 A N 2.321 125.081 122.820 -0.099 0.000 2.594 21 A HA 0.738 5.060 4.320 0.003 0.000 0.291 21 A C -0.404 177.076 177.584 -0.172 0.000 1.105 21 A CA -0.252 51.698 52.037 -0.146 0.000 0.694 21 A CB 1.556 20.476 19.000 -0.133 0.000 1.291 21 A HN 0.634 nan 8.150 nan 0.000 0.410 22 G N -0.542 108.163 108.800 -0.158 0.000 2.477 22 G HA2 0.591 4.553 3.960 0.003 0.000 0.304 22 G HA3 0.591 4.553 3.960 0.003 0.000 0.304 22 G C -0.590 174.237 174.900 -0.121 0.000 1.175 22 G CA -0.548 44.476 45.100 -0.127 0.000 0.907 22 G HN 0.698 nan 8.290 nan 0.000 0.509 23 I N 0.417 120.924 120.570 -0.105 0.000 2.465 23 I HA 0.445 4.617 4.170 0.003 0.000 0.291 23 I C 0.271 176.354 176.117 -0.058 0.000 1.014 23 I CA -0.997 60.239 61.300 -0.106 0.000 1.093 23 I CB 2.302 40.219 38.000 -0.139 0.000 1.267 23 I HN 0.511 nan 8.210 nan 0.000 0.431 24 A N 7.979 130.766 122.820 -0.055 0.000 2.415 24 A HA 0.638 4.960 4.320 0.003 0.000 0.309 24 A C -0.312 177.259 177.584 -0.021 0.000 1.356 24 A CA -0.271 51.752 52.037 -0.024 0.000 0.998 24 A CB -0.170 18.813 19.000 -0.028 0.000 1.145 24 A HN 0.663 nan 8.150 nan 0.000 0.545 25 L N 2.022 123.238 121.223 -0.011 0.000 2.379 25 L HA 0.540 4.882 4.340 0.003 0.000 0.269 25 L C 0.408 177.275 176.870 -0.006 0.000 1.084 25 L CA -0.459 54.374 54.840 -0.012 0.000 0.802 25 L CB 1.362 43.421 42.059 0.000 0.000 1.175 25 L HN 0.612 nan 8.230 nan 0.000 0.448 26 K N 0.053 120.445 120.400 -0.012 0.000 2.443 26 K HA 0.624 4.946 4.320 0.003 0.000 0.251 26 K C 0.189 176.779 176.600 -0.016 0.000 0.972 26 K CA -0.240 56.040 56.287 -0.011 0.000 0.833 26 K CB 2.049 34.543 32.500 -0.010 0.000 1.317 26 K HN 0.742 nan 8.250 nan 0.000 0.441 27 G N 0.523 109.314 108.800 -0.014 0.000 2.634 27 G HA2 -0.414 3.548 3.960 0.003 0.000 0.309 27 G HA3 -0.414 3.548 3.960 0.003 0.000 0.309 27 G C 0.852 175.740 174.900 -0.020 0.000 1.265 27 G CA 1.036 46.125 45.100 -0.018 0.000 0.998 27 G HN 0.739 nan 8.290 nan 0.000 0.551 28 T N -1.322 113.216 114.554 -0.026 0.000 3.148 28 T HA 0.274 4.626 4.350 0.003 0.000 0.253 28 T C 1.683 176.365 174.700 -0.031 0.000 1.134 28 T CA 1.501 63.584 62.100 -0.028 0.000 1.051 28 T CB 0.122 68.970 68.868 -0.032 0.000 0.959 28 T HN 0.687 nan 8.240 nan 0.000 0.525 29 E N 0.971 121.151 120.200 -0.033 0.000 2.097 29 E HA -0.138 4.214 4.350 0.003 0.000 0.196 29 E C 2.140 178.743 176.600 0.005 0.000 1.000 29 E CA 1.473 57.850 56.400 -0.038 0.000 0.804 29 E CB -0.412 29.262 29.700 -0.044 0.000 0.740 29 E HN 0.423 nan 8.360 nan 0.000 0.454 30 V N 1.575 121.509 119.914 0.034 0.000 2.332 30 V HA -0.297 3.825 4.120 0.003 0.000 0.248 30 V C 2.096 178.224 176.094 0.058 0.000 1.055 30 V CA 1.947 64.307 62.300 0.100 0.000 1.038 30 V CB -0.473 31.392 31.823 0.069 0.000 0.651 30 V HN 0.229 nan 8.190 nan 0.000 0.450 31 K N 0.197 120.597 120.400 -0.000 0.000 2.057 31 K HA -0.130 4.192 4.320 0.003 0.000 0.207 31 K C 2.417 179.010 176.600 -0.010 0.000 1.049 31 K CA 1.703 57.976 56.287 -0.023 0.000 0.931 31 K CB -0.362 32.120 32.500 -0.031 0.000 0.714 31 K HN 0.385 nan 8.250 nan 0.000 0.440 32 S N 1.566 117.258 115.700 -0.013 0.000 2.382 32 S HA -0.059 4.413 4.470 0.003 0.000 0.228 32 S C 1.945 176.546 174.600 0.002 0.000 1.027 32 S CA 0.953 59.136 58.200 -0.028 0.000 0.991 32 S CB -0.191 62.963 63.200 -0.078 0.000 0.823 32 S HN 0.195 nan 8.310 nan 0.000 0.469 33 L N 1.170 122.425 121.223 0.053 0.000 2.093 33 L HA -0.075 4.267 4.340 0.003 0.000 0.208 33 L C 2.621 179.614 176.870 0.205 0.000 1.085 33 L CA 1.038 55.954 54.840 0.127 0.000 0.755 33 L CB -0.422 41.764 42.059 0.212 0.000 0.904 33 L HN 0.246 nan 8.230 nan 0.000 0.435 34 R N 0.092 120.681 120.500 0.149 0.000 2.152 34 R HA -0.078 4.263 4.340 0.003 0.000 0.232 34 R C 2.074 178.399 176.300 0.041 0.000 1.117 34 R CA 1.274 57.402 56.100 0.047 0.000 0.981 34 R CB -0.407 29.825 30.300 -0.113 0.000 0.870 34 R HN 0.308 nan 8.270 nan 0.000 0.451 35 A N 0.346 123.185 122.820 0.031 0.000 2.208 35 A HA 0.226 4.548 4.320 0.003 0.000 0.209 35 A C 1.442 179.047 177.584 0.035 0.000 1.161 35 A CA 0.762 52.811 52.037 0.021 0.000 0.782 35 A CB -0.020 18.983 19.000 0.005 0.000 0.816 35 A HN 0.426 nan 8.150 nan 0.000 0.477 36 G N -0.197 108.634 108.800 0.052 0.000 2.147 36 G HA2 -0.265 3.697 3.960 0.003 0.000 0.244 36 G HA3 -0.265 3.697 3.960 0.003 0.000 0.244 36 G C 0.105 175.018 174.900 0.020 0.000 1.005 36 G CA 0.444 45.575 45.100 0.052 0.000 0.713 36 G HN 0.565 nan 8.290 nan 0.000 0.515 37 K N 0.235 120.631 120.400 -0.006 0.000 2.307 37 K HA 0.518 4.840 4.320 0.003 0.000 0.240 37 K C -0.142 176.406 176.600 -0.087 0.000 1.214 37 K CA -0.195 56.078 56.287 -0.024 0.000 1.149 37 K CB 1.508 33.987 32.500 -0.034 0.000 1.668 37 K HN 0.218 nan 8.250 nan 0.000 0.314 38 V N 0.883 120.745 119.914 -0.087 0.000 2.962 38 V HA 0.402 4.524 4.120 0.003 0.000 0.313 38 V C -1.794 174.208 176.094 -0.153 0.000 1.099 38 V CA -0.762 61.420 62.300 -0.197 0.000 0.971 38 V CB 2.422 34.028 31.823 -0.362 0.000 1.028 38 V HN 0.504 nan 8.190 nan 0.000 0.430 39 D N 3.041 123.361 120.400 -0.134 0.000 2.696 39 D HA 0.394 5.036 4.640 0.003 0.000 0.251 39 D C -0.180 176.034 176.300 -0.143 0.000 1.188 39 D CA -0.304 53.670 54.000 -0.043 0.000 0.876 39 D CB 1.521 42.399 40.800 0.131 0.000 1.334 39 D HN 0.313 nan 8.370 nan 0.000 0.540 40 F N 0.771 120.763 119.950 0.070 0.000 2.743 40 F HA 0.117 4.646 4.527 0.003 0.000 0.297 40 F C 1.387 177.216 175.800 0.048 0.000 1.131 40 F CA 0.076 58.104 58.000 0.047 0.000 1.426 40 F CB -0.068 38.953 39.000 0.035 0.000 1.116 40 F HN 0.213 nan 8.300 nan 0.000 0.583 41 T N 0.979 115.655 114.554 0.204 0.000 2.800 41 T HA 0.240 4.592 4.350 0.003 0.000 0.283 41 T C 1.316 176.094 174.700 0.130 0.000 0.999 41 T CA 1.086 63.273 62.100 0.144 0.000 1.176 41 T CB -0.112 68.810 68.868 0.090 0.000 0.973 41 T HN 0.646 nan 8.240 nan 0.000 0.519 42 G N 3.003 111.887 108.800 0.141 0.000 2.155 42 G HA2 -0.285 3.677 3.960 0.003 0.000 0.257 42 G HA3 -0.285 3.677 3.960 0.003 0.000 0.257 42 G C 0.386 175.424 174.900 0.230 0.000 0.983 42 G CA 0.346 45.545 45.100 0.165 0.000 0.676 42 G HN 0.945 nan 8.290 nan 0.000 0.528 43 S N -0.089 115.721 115.700 0.183 0.000 2.584 43 S HA 0.825 5.297 4.470 0.003 0.000 0.273 43 S C -0.103 174.615 174.600 0.197 0.000 1.311 43 S CA 0.224 58.496 58.200 0.120 0.000 1.034 43 S CB 0.426 63.689 63.200 0.105 0.000 0.939 43 S HN 1.484 nan 8.310 nan 0.000 0.513 44 F N 0.906 120.866 119.950 0.016 0.000 2.713 44 F HA 0.838 5.368 4.527 0.004 0.000 0.311 44 F C -0.832 174.959 175.800 -0.016 0.000 1.141 44 F CA -1.291 56.703 58.000 -0.009 0.000 0.939 44 F CB 0.869 39.861 39.000 -0.014 0.000 1.325 44 F HN 0.633 nan 8.300 nan 0.000 0.453 45 A N 1.947 124.838 122.820 0.119 0.000 2.350 45 A HA 0.934 5.255 4.320 0.003 0.000 0.324 45 A C -0.944 176.702 177.584 0.103 0.000 1.118 45 A CA -0.921 51.101 52.037 -0.025 0.000 0.783 45 A CB 1.673 20.612 19.000 -0.101 0.000 1.236 45 A HN 1.055 nan 8.150 nan 0.000 0.457 46 R N 1.661 122.174 120.500 0.022 0.000 2.629 46 R HA 0.492 4.834 4.340 0.003 0.000 0.266 46 R C -1.951 174.366 176.300 0.027 0.000 1.051 46 R CA -0.616 55.545 56.100 0.100 0.000 0.895 46 R CB 1.012 31.495 30.300 0.304 0.000 1.246 46 R HN 0.567 nan 8.270 nan 0.000 0.459 47 F N 1.728 121.742 119.950 0.106 0.000 2.429 47 F HA 0.278 4.806 4.527 0.002 0.000 0.348 47 F C 0.510 176.398 175.800 0.147 0.000 1.109 47 F CA 0.538 58.603 58.000 0.108 0.000 1.232 47 F CB 1.127 40.155 39.000 0.046 0.000 1.157 47 F HN 0.462 nan 8.300 nan 0.000 0.564 48 E N 2.697 123.147 120.200 0.417 0.000 2.334 48 E HA 0.126 4.477 4.350 0.003 0.000 0.280 48 E C -1.434 175.337 176.600 0.285 0.000 0.899 48 E CA -0.576 55.989 56.400 0.275 0.000 0.813 48 E CB 0.721 30.497 29.700 0.128 0.000 1.318 48 E HN 0.658 nan 8.360 nan 0.000 0.399 49 D N 3.621 124.127 120.400 0.177 0.000 2.723 49 D HA -0.207 4.435 4.640 0.003 0.000 0.236 49 D C 0.707 177.096 176.300 0.149 0.000 1.138 49 D CA 1.777 55.858 54.000 0.136 0.000 0.676 49 D CB -1.206 39.663 40.800 0.116 0.000 1.069 49 D HN 1.033 nan 8.370 nan 0.000 0.430 50 G N -0.779 108.114 108.800 0.155 0.000 2.179 50 G HA2 -0.306 3.656 3.960 0.003 0.000 0.260 50 G HA3 -0.306 3.656 3.960 0.003 0.000 0.260 50 G C 0.024 175.039 174.900 0.192 0.000 0.977 50 G CA 0.593 45.770 45.100 0.128 0.000 0.641 50 G HN 0.431 nan 8.290 nan 0.000 0.533 51 E N -0.713 119.632 120.200 0.242 0.000 2.288 51 E HA 0.604 4.956 4.350 0.003 0.000 0.268 51 E C -0.763 175.799 176.600 -0.064 0.000 0.885 51 E CA -1.062 55.359 56.400 0.036 0.000 0.767 51 E CB 2.337 31.925 29.700 -0.187 0.000 1.220 51 E HN 0.212 nan 8.360 nan 0.000 0.427 52 L N 2.568 123.557 121.223 -0.389 0.000 2.292 52 L HA 0.340 4.682 4.340 0.003 0.000 0.284 52 L C -1.455 175.058 176.870 -0.595 0.000 1.065 52 L CA -0.165 54.270 54.840 -0.676 0.000 0.806 52 L CB 0.131 41.683 42.059 -0.845 0.000 1.175 52 L HN 0.367 nan 8.230 nan 0.000 0.431 53 Y N 4.467 124.611 120.300 -0.259 0.000 2.485 53 Y HA 0.551 5.101 4.550 0.000 0.000 0.345 53 Y C -0.634 175.129 175.900 -0.228 0.000 0.998 53 Y CA -0.868 57.118 58.100 -0.191 0.000 1.059 53 Y CB 1.901 40.278 38.460 -0.138 0.000 1.234 53 Y HN 0.473 nan 8.280 nan 0.000 0.461 54 L N 3.481 124.666 121.223 -0.063 0.000 2.257 54 L HA 0.448 4.790 4.340 0.003 0.000 0.290 54 L C -0.611 176.136 176.870 -0.205 0.000 1.044 54 L CA -0.301 54.448 54.840 -0.152 0.000 0.810 54 L CB 0.468 42.456 42.059 -0.119 0.000 1.193 54 L HN 0.626 nan 8.230 nan 0.000 0.425 55 E N 3.524 123.458 120.200 -0.443 0.000 2.202 55 E HA 0.270 4.622 4.350 0.003 0.000 0.272 55 E C 0.060 176.399 176.600 -0.436 0.000 0.951 55 E CA -0.661 55.425 56.400 -0.523 0.000 0.813 55 E CB 1.049 30.215 29.700 -0.890 0.000 1.151 55 E HN 0.632 nan 8.360 nan 0.000 0.398 56 N N 0.853 119.420 118.700 -0.221 0.000 2.741 56 N HA -0.199 4.543 4.740 0.003 0.000 0.250 56 N C -1.269 174.223 175.510 -0.030 0.000 1.115 56 N CA 0.270 53.272 53.050 -0.080 0.000 0.724 56 N CB -0.943 37.536 38.487 -0.014 0.000 1.090 56 N HN 0.369 nan 8.380 nan 0.000 0.558 57 L N 1.207 122.394 121.223 -0.059 0.000 2.290 57 L HA 0.429 4.771 4.340 0.003 0.000 0.284 57 L C -0.359 176.502 176.870 -0.015 0.000 1.078 57 L CA -0.705 54.105 54.840 -0.049 0.000 0.815 57 L CB 0.444 42.444 42.059 -0.098 0.000 1.162 57 L HN 0.199 nan 8.230 nan 0.000 0.435 58 Y N 6.031 126.253 120.300 -0.130 0.000 2.341 58 Y HA 0.608 5.161 4.550 0.004 0.000 0.340 58 Y C -0.662 175.158 175.900 -0.133 0.000 0.997 58 Y CA -0.504 57.531 58.100 -0.107 0.000 1.149 58 Y CB 0.729 39.142 38.460 -0.079 0.000 1.171 58 Y HN 0.538 nan 8.280 nan 0.000 0.494 59 I N 6.928 127.089 120.570 -0.681 0.000 2.410 59 I HA 0.421 4.593 4.170 0.003 0.000 0.286 59 I C -0.057 175.545 176.117 -0.858 0.000 1.009 59 I CA -0.971 59.974 61.300 -0.593 0.000 1.111 59 I CB 1.344 39.156 38.000 -0.313 0.000 1.262 59 I HN 0.823 nan 8.210 nan 0.000 0.443 60 A N 8.158 130.485 122.820 -0.822 0.000 2.531 60 A HA 0.343 4.665 4.320 0.003 0.000 0.236 60 A C -2.231 175.195 177.584 -0.262 0.000 1.062 60 A CA -0.516 51.202 52.037 -0.532 0.000 0.760 60 A CB -0.551 18.360 19.000 -0.147 0.000 0.995 60 A HN 0.432 nan 8.150 nan 0.000 0.501 71 D N 5.808 126.200 120.400 -0.013 0.000 2.412 71 D HA 0.143 4.785 4.640 0.003 0.000 0.257 71 D C -1.504 174.787 176.300 -0.016 0.000 1.217 71 D CA -1.044 52.954 54.000 -0.004 0.000 0.897 71 D CB 2.078 42.876 40.800 -0.003 0.000 1.132 71 D HN 0.259 nan 8.370 nan 0.000 0.493 72 P HA -0.039 nan 4.420 nan 0.000 0.225 72 P C 0.435 177.718 177.300 -0.027 0.000 1.148 72 P CA 0.887 63.946 63.100 -0.067 0.000 0.779 72 P CB 0.317 32.026 31.700 0.015 0.000 0.780 73 R N -0.600 119.926 120.500 0.044 0.000 2.652 73 R HA 0.164 4.506 4.340 0.003 0.000 0.372 73 R C 0.487 176.781 176.300 -0.010 0.000 1.104 73 R CA -0.393 55.731 56.100 0.040 0.000 1.072 73 R CB 0.267 30.618 30.300 0.085 0.000 1.367 73 R HN 0.286 nan 8.270 nan 0.000 0.577 74 R N 0.928 121.413 120.500 -0.025 0.000 2.784 74 R HA 0.100 4.442 4.340 0.003 0.000 0.266 74 R C -0.274 175.999 176.300 -0.046 0.000 1.044 74 R CA -0.239 55.841 56.100 -0.033 0.000 1.151 74 R CB 0.726 31.009 30.300 -0.029 0.000 1.037 74 R HN -0.168 nan 8.270 nan 0.000 0.478 75 K N 1.836 122.204 120.400 -0.053 0.000 2.368 75 K HA 0.093 4.415 4.320 0.003 0.000 0.282 75 K C -0.669 175.954 176.600 0.039 0.000 1.035 75 K CA -0.221 56.036 56.287 -0.050 0.000 0.973 75 K CB 0.647 33.069 32.500 -0.129 0.000 0.957 75 K HN 0.585 nan 8.250 nan 0.000 0.474 76 R N 3.620 124.161 120.500 0.068 0.000 2.534 76 R HA 0.194 4.536 4.340 0.003 0.000 0.301 76 R C -0.793 175.547 176.300 0.067 0.000 0.961 76 R CA -0.944 55.195 56.100 0.066 0.000 0.871 76 R CB 1.786 32.071 30.300 -0.025 0.000 1.170 76 R HN 0.506 nan 8.270 nan 0.000 0.446 77 K N 3.589 123.986 120.400 -0.006 0.000 2.368 77 K HA 0.206 4.528 4.320 0.003 0.000 0.282 77 K C -0.612 175.835 176.600 -0.254 0.000 1.035 77 K CA -0.135 55.958 56.287 -0.322 0.000 0.973 77 K CB 0.578 32.901 32.500 -0.295 0.000 0.957 77 K HN 0.454 nan 8.250 nan 0.000 0.474 78 L N 5.590 126.615 121.223 -0.330 0.000 2.334 78 L HA 0.403 4.744 4.340 0.003 0.000 0.275 78 L C -0.405 176.340 176.870 -0.208 0.000 1.036 78 L CA -1.061 53.638 54.840 -0.234 0.000 0.807 78 L CB 1.235 43.149 42.059 -0.243 0.000 1.231 78 L HN 0.517 nan 8.230 nan 0.000 0.438 79 L N 4.444 125.582 121.223 -0.142 0.000 2.280 79 L HA 0.534 4.876 4.340 0.003 0.000 0.287 79 L C -0.650 176.170 176.870 -0.083 0.000 1.023 79 L CA -0.325 54.459 54.840 -0.093 0.000 0.819 79 L CB 1.254 43.284 42.059 -0.048 0.000 1.212 79 L HN 0.416 nan 8.230 nan 0.000 0.420 80 L N 2.957 124.147 121.223 -0.055 0.000 2.346 80 L HA 0.488 4.830 4.340 0.003 0.000 0.276 80 L C 0.040 176.926 176.870 0.026 0.000 1.006 80 L CA -0.621 54.188 54.840 -0.052 0.000 0.817 80 L CB 1.725 43.755 42.059 -0.048 0.000 1.272 80 L HN 0.552 nan 8.230 nan 0.000 0.421 81 H N 1.679 120.605 119.070 -0.240 0.000 2.607 81 H HA 0.143 4.701 4.556 0.003 0.000 0.367 81 H C 0.342 175.468 175.328 -0.337 0.000 1.181 81 H CA -0.624 55.233 56.048 -0.319 0.000 1.402 81 H CB 1.700 31.156 29.762 -0.510 0.000 1.474 81 H HN 0.562 nan 8.280 nan 0.000 0.596 82 K N 0.701 121.040 120.400 -0.101 0.000 2.074 82 K HA -0.253 4.069 4.320 0.003 0.000 0.209 82 K C 1.977 178.561 176.600 -0.027 0.000 1.048 82 K CA 2.122 58.382 56.287 -0.046 0.000 0.926 82 K CB -0.260 32.240 32.500 0.000 0.000 0.713 82 K HN 0.687 nan 8.250 nan 0.000 0.444 83 H N -0.051 119.073 119.070 0.091 0.000 2.421 83 H HA -0.044 4.514 4.556 0.004 0.000 0.298 83 H C 1.906 177.291 175.328 0.095 0.000 1.087 83 H CA 1.365 57.462 56.048 0.081 0.000 1.330 83 H CB -0.219 29.588 29.762 0.076 0.000 1.388 83 H HN 0.166 nan 8.280 nan 0.000 0.526 84 E N 0.494 120.629 120.200 -0.108 0.000 2.112 84 E HA -0.045 4.307 4.350 0.003 0.000 0.190 84 E C 2.070 178.720 176.600 0.084 0.000 0.979 84 E CA 0.601 57.048 56.400 0.079 0.000 0.814 84 E CB -0.248 29.439 29.700 -0.022 0.000 0.762 84 E HN 0.417 nan 8.360 nan 0.000 0.460 85 L N 0.981 122.218 121.223 0.023 0.000 2.046 85 L HA -0.109 4.232 4.340 0.003 0.000 0.208 85 L C 2.344 179.247 176.870 0.056 0.000 1.077 85 L CA 1.972 56.849 54.840 0.061 0.000 0.747 85 L CB -0.473 41.613 42.059 0.045 0.000 0.896 85 L HN 0.057 nan 8.230 nan 0.000 0.432 86 R N -0.783 119.752 120.500 0.058 0.000 2.096 86 R HA -0.146 4.196 4.340 0.003 0.000 0.235 86 R C 2.426 178.777 176.300 0.084 0.000 1.127 86 R CA 1.448 57.583 56.100 0.057 0.000 0.968 86 R CB -0.135 30.206 30.300 0.070 0.000 0.861 86 R HN 0.379 nan 8.270 nan 0.000 0.440 87 R N -0.146 120.439 120.500 0.142 0.000 2.075 87 R HA -0.109 4.232 4.340 0.003 0.000 0.232 87 R C 2.244 178.666 176.300 0.204 0.000 1.126 87 R CA 1.099 57.325 56.100 0.212 0.000 0.963 87 R CB -0.293 30.206 30.300 0.331 0.000 0.858 87 R HN 0.181 nan 8.270 nan 0.000 0.435 88 L N 1.236 122.506 121.223 0.078 0.000 2.044 88 L HA 0.023 4.365 4.340 0.003 0.000 0.205 88 L C 0.492 177.350 176.870 -0.020 0.000 1.075 88 L CA 1.134 55.893 54.840 -0.135 0.000 0.747 88 L CB -0.312 41.609 42.059 -0.229 0.000 0.903 88 L HN 0.041 nan 8.230 nan 0.000 0.435 89 L N 0.775 121.987 121.223 -0.018 0.000 2.667 89 L HA 0.079 4.421 4.340 0.003 0.000 0.278 89 L C 1.427 178.261 176.870 -0.061 0.000 1.217 89 L CA 0.852 55.626 54.840 -0.111 0.000 0.935 89 L CB -0.644 41.328 42.059 -0.146 0.000 1.193 89 L HN 0.617 nan 8.230 nan 0.000 0.493 90 G N 2.639 111.397 108.800 -0.069 0.000 2.217 90 G HA2 -0.279 3.683 3.960 0.003 0.000 0.246 90 G HA3 -0.279 3.683 3.960 0.003 0.000 0.246 90 G C 0.899 175.804 174.900 0.008 0.000 0.990 90 G CA 0.321 45.403 45.100 -0.029 0.000 0.627 90 G HN 0.600 nan 8.290 nan 0.000 0.522 91 K N 0.187 120.601 120.400 0.023 0.000 2.370 91 K HA 0.513 4.835 4.320 0.003 0.000 0.194 91 K C 2.326 178.954 176.600 0.047 0.000 1.070 91 K CA 0.827 57.142 56.287 0.046 0.000 0.998 91 K CB -0.055 32.493 32.500 0.080 0.000 0.911 91 K HN 0.327 nan 8.250 nan 0.000 0.533 92 V N 1.525 121.472 119.914 0.056 0.000 2.255 92 V HA -0.165 3.957 4.120 0.003 0.000 0.247 92 V C 0.538 176.675 176.094 0.071 0.000 1.051 92 V CA 1.451 63.799 62.300 0.080 0.000 1.018 92 V CB -0.224 31.717 31.823 0.197 0.000 0.641 92 V HN 0.259 nan 8.190 nan 0.000 0.445 93 E N 1.888 122.127 120.200 0.065 0.000 1.932 93 E HA 0.340 4.692 4.350 0.003 0.000 0.259 93 E C -0.306 176.312 176.600 0.030 0.000 1.099 93 E CA 0.119 56.545 56.400 0.044 0.000 0.970 93 E CB 0.316 30.041 29.700 0.042 0.000 1.143 93 E HN 0.640 nan 8.360 nan 0.000 0.441 94 Q N 1.272 121.090 119.800 0.029 0.000 2.372 94 Q HA 0.238 4.580 4.340 0.003 0.000 0.273 94 Q C -0.393 175.620 176.000 0.022 0.000 1.078 94 Q CA -0.974 54.845 55.803 0.027 0.000 0.806 94 Q CB 2.626 31.385 28.738 0.036 0.000 1.332 94 Q HN 0.270 nan 8.270 nan 0.000 0.435 95 K N 0.099 120.510 120.400 0.018 0.000 2.477 95 K HA 0.043 4.365 4.320 0.003 0.000 0.275 95 K C 0.744 177.356 176.600 0.020 0.000 1.054 95 K CA 0.929 57.224 56.287 0.015 0.000 1.135 95 K CB -0.360 32.148 32.500 0.013 0.000 0.854 95 K HN 0.893 nan 8.250 nan 0.000 0.484 96 G N 2.481 111.292 108.800 0.018 0.000 2.189 96 G HA2 -0.288 3.674 3.960 0.003 0.000 0.267 96 G HA3 -0.288 3.674 3.960 0.003 0.000 0.267 96 G C -0.055 174.870 174.900 0.043 0.000 0.975 96 G CA 0.456 45.573 45.100 0.028 0.000 0.644 96 G HN 0.543 nan 8.290 nan 0.000 0.537 97 L N 0.319 121.564 121.223 0.036 0.000 2.334 97 L HA 0.755 5.097 4.340 0.003 0.000 0.273 97 L C 0.021 176.906 176.870 0.025 0.000 1.013 97 L CA -0.781 54.085 54.840 0.044 0.000 0.816 97 L CB 2.306 44.396 42.059 0.051 0.000 1.278 97 L HN 0.075 nan 8.230 nan 0.000 0.431 98 T N 2.580 117.145 114.554 0.018 0.000 2.886 98 T HA 0.385 4.737 4.350 0.003 0.000 0.292 98 T C -0.859 173.849 174.700 0.013 0.000 1.012 98 T CA -0.451 61.646 62.100 -0.004 0.000 0.982 98 T CB 2.070 70.910 68.868 -0.045 0.000 1.018 98 T HN 0.211 nan 8.240 nan 0.000 0.451 99 L N 5.572 126.822 121.223 0.045 0.000 2.283 99 L HA 0.638 4.980 4.340 0.003 0.000 0.287 99 L C -0.302 176.603 176.870 0.058 0.000 1.073 99 L CA -0.241 54.628 54.840 0.049 0.000 0.822 99 L CB 0.009 42.083 42.059 0.025 0.000 1.186 99 L HN 0.554 nan 8.230 nan 0.000 0.436 100 V N 4.035 123.960 119.914 0.018 0.000 2.864 100 V HA 0.797 4.919 4.120 0.003 0.000 0.314 100 V C -2.621 173.467 176.094 -0.010 0.000 1.073 100 V CA -2.071 60.231 62.300 0.004 0.000 0.956 100 V CB 1.733 33.507 31.823 -0.082 0.000 1.023 100 V HN 0.709 nan 8.190 nan 0.000 0.435 101 P HA 0.335 nan 4.420 nan 0.000 0.276 101 P C 0.197 177.395 177.300 -0.169 0.000 1.243 101 P CA -0.088 63.016 63.100 0.006 0.000 0.768 101 P CB 1.625 33.430 31.700 0.174 0.000 0.856 102 L N 2.792 123.921 121.223 -0.158 0.000 2.425 102 L HA 0.192 4.534 4.340 0.003 0.000 0.215 102 L C 1.128 177.824 176.870 -0.290 0.000 1.065 102 L CA 0.821 55.521 54.840 -0.233 0.000 0.842 102 L CB -0.204 41.797 42.059 -0.096 0.000 1.033 102 L HN 0.471 nan 8.230 nan 0.000 0.474 103 K N -0.270 120.065 120.400 -0.108 0.000 2.587 103 K HA 0.572 4.894 4.320 0.003 0.000 0.276 103 K C -1.462 175.243 176.600 0.175 0.000 0.956 103 K CA -0.710 55.609 56.287 0.053 0.000 0.857 103 K CB 2.058 34.640 32.500 0.137 0.000 1.431 103 K HN -0.148 nan 8.250 nan 0.000 0.420 104 I N 2.319 123.034 120.570 0.241 0.000 2.582 104 I HA 0.548 4.720 4.170 0.003 0.000 0.292 104 I C -1.341 174.800 176.117 0.040 0.000 1.066 104 I CA -0.887 60.412 61.300 -0.002 0.000 1.053 104 I CB 1.738 39.743 38.000 0.009 0.000 1.241 104 I HN 0.825 nan 8.210 nan 0.000 0.421 105 Y N 3.249 123.463 120.300 -0.143 0.000 2.725 105 Y HA 0.671 5.223 4.550 0.004 0.000 0.333 105 Y C -1.935 173.818 175.900 -0.244 0.000 1.242 105 Y CA -1.599 56.444 58.100 -0.096 0.000 1.059 105 Y CB 0.881 39.354 38.460 0.023 0.000 1.306 105 Y HN 0.199 nan 8.280 nan 0.000 0.454 106 F N 2.120 122.208 119.950 0.229 0.000 2.469 106 F HA 0.462 4.990 4.527 0.002 0.000 0.332 106 F C 0.138 176.081 175.800 0.238 0.000 1.103 106 F CA -0.791 57.299 58.000 0.150 0.000 0.979 106 F CB 1.543 40.594 39.000 0.086 0.000 1.137 106 F HN 0.702 nan 8.300 nan 0.000 0.463 107 N N 0.798 119.730 118.700 0.386 0.000 2.366 107 N HA 0.142 4.884 4.740 0.003 0.000 0.277 107 N C 0.615 176.274 175.510 0.248 0.000 1.275 107 N CA -0.443 52.794 53.050 0.312 0.000 0.964 107 N CB 0.340 38.993 38.487 0.278 0.000 1.167 107 N HN 0.455 nan 8.380 nan 0.000 0.568 108 E N -0.318 119.993 120.200 0.184 0.000 2.130 108 E HA -0.125 4.227 4.350 0.003 0.000 0.196 108 E C 1.276 177.949 176.600 0.121 0.000 0.998 108 E CA 1.462 57.940 56.400 0.130 0.000 0.806 108 E CB -0.193 29.569 29.700 0.103 0.000 0.738 108 E HN 0.492 nan 8.360 nan 0.000 0.459 109 R N -0.645 119.958 120.500 0.172 0.000 2.319 109 R HA 0.113 4.455 4.340 0.003 0.000 0.204 109 R C 0.693 176.994 176.300 0.001 0.000 0.954 109 R CA 0.557 56.730 56.100 0.122 0.000 1.066 109 R CB 0.067 30.521 30.300 0.257 0.000 0.991 109 R HN 0.318 nan 8.270 nan 0.000 0.486 110 G N 0.282 109.133 108.800 0.085 0.000 2.143 110 G HA2 -0.309 3.653 3.960 0.003 0.000 0.249 110 G HA3 -0.309 3.653 3.960 0.003 0.000 0.249 110 G C -0.264 174.711 174.900 0.126 0.000 0.981 110 G CA -0.189 44.948 45.100 0.062 0.000 0.665 110 G HN 0.337 nan 8.290 nan 0.000 0.528 111 Y N 0.938 121.347 120.300 0.183 0.000 2.335 111 Y HA 0.510 5.061 4.550 0.002 0.000 0.331 111 Y C 1.015 176.951 175.900 0.059 0.000 1.094 111 Y CA 0.130 58.300 58.100 0.116 0.000 1.253 111 Y CB 1.187 39.681 38.460 0.056 0.000 1.203 111 Y HN 0.443 nan 8.280 nan 0.000 0.508 112 A N 5.352 128.223 122.820 0.084 0.000 2.409 112 A HA 0.467 4.788 4.320 0.003 0.000 0.262 112 A C -0.258 177.137 177.584 -0.314 0.000 1.113 112 A CA -0.639 51.172 52.037 -0.377 0.000 0.790 112 A CB 0.128 18.908 19.000 -0.367 0.000 1.046 112 A HN 0.589 nan 8.150 nan 0.000 0.496 113 K N 1.172 121.246 120.400 -0.543 0.000 2.385 113 K HA 0.637 4.959 4.320 0.003 0.000 0.248 113 K C -1.447 174.743 176.600 -0.683 0.000 0.955 113 K CA -0.674 55.271 56.287 -0.570 0.000 0.816 113 K CB 2.199 34.298 32.500 -0.669 0.000 1.250 113 K HN 0.509 nan 8.250 nan 0.000 0.434 114 V N 3.070 122.737 119.914 -0.411 0.000 2.588 114 V HA 0.411 4.533 4.120 0.003 0.000 0.304 114 V C -1.434 174.590 176.094 -0.117 0.000 1.042 114 V CA -1.084 61.066 62.300 -0.250 0.000 0.877 114 V CB 1.793 33.534 31.823 -0.137 0.000 0.996 114 V HN 0.632 nan 8.190 nan 0.000 0.425 115 L N 7.640 128.863 121.223 0.000 0.000 2.264 115 L HA 0.622 4.964 4.340 0.003 0.000 0.289 115 L C -0.792 176.103 176.870 0.043 0.000 1.044 115 L CA 0.339 55.225 54.840 0.077 0.000 0.807 115 L CB 0.914 43.066 42.059 0.156 0.000 1.192 115 L HN 0.657 nan 8.230 nan 0.000 0.425 116 L N 4.706 125.971 121.223 0.071 0.000 2.334 116 L HA 0.895 5.237 4.340 0.003 0.000 0.272 116 L C 0.436 177.388 176.870 0.136 0.000 1.020 116 L CA -0.557 54.335 54.840 0.087 0.000 0.812 116 L CB 1.795 43.912 42.059 0.097 0.000 1.264 116 L HN 0.764 nan 8.230 nan 0.000 0.439 117 G N 1.601 110.462 108.800 0.102 0.000 2.667 117 G HA2 0.592 4.554 3.960 0.003 0.000 0.298 117 G HA3 0.592 4.554 3.960 0.003 0.000 0.298 117 G C -1.356 173.608 174.900 0.107 0.000 1.377 117 G CA -0.662 44.499 45.100 0.102 0.000 0.964 117 G HN 0.363 nan 8.290 nan 0.000 0.493 118 L N 1.599 122.910 121.223 0.147 0.000 2.313 118 L HA 0.537 4.879 4.340 0.003 0.000 0.282 118 L C 0.769 177.679 176.870 0.066 0.000 1.092 118 L CA -0.387 54.522 54.840 0.116 0.000 0.831 118 L CB 1.208 43.361 42.059 0.157 0.000 1.159 118 L HN 0.618 nan 8.230 nan 0.000 0.442 119 A N 5.441 128.280 122.820 0.032 0.000 2.317 119 A HA 0.748 5.070 4.320 0.003 0.000 0.327 119 A C -0.495 177.160 177.584 0.118 0.000 1.178 119 A CA -0.630 51.431 52.037 0.040 0.000 0.817 119 A CB 1.197 20.116 19.000 -0.135 0.000 1.189 119 A HN 0.783 nan 8.150 nan 0.000 0.489 120 R N 1.789 122.400 120.500 0.186 0.000 2.670 120 R HA 0.546 4.888 4.340 0.003 0.000 0.289 120 R C 0.336 176.760 176.300 0.207 0.000 0.965 120 R CA -0.263 55.938 56.100 0.169 0.000 0.899 120 R CB 1.572 31.926 30.300 0.091 0.000 1.173 120 R HN 0.990 nan 8.270 nan 0.000 0.456 121 G N 3.477 112.359 108.800 0.136 0.000 2.225 121 G HA2 -0.065 3.897 3.960 0.003 0.000 0.245 121 G HA3 -0.065 3.897 3.960 0.003 0.000 0.245 121 G C -0.382 174.472 174.900 -0.077 0.000 1.249 121 G CA -0.014 45.069 45.100 -0.028 0.000 0.919 121 G HN 0.612 nan 8.290 nan 0.000 0.486 122 K N 0.000 120.291 120.400 -0.181 0.000 2.780 122 K HA 0.000 4.322 4.320 0.003 0.000 0.191 122 K CA 0.000 56.208 56.287 -0.132 0.000 0.838 122 K CB 0.000 32.406 32.500 -0.156 0.000 1.064 122 K HN 0.000 nan 8.250 nan 0.000 0.543