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 1dkt_1_B DATA FIRST_RESID 5 DATA SEQUENCE QIYYSDKYDD EEFEYRHVML PKDIAKLVPK THLMSESEWR NLGVQQSQGW DATA SEQUENCE VHYMIHEPEP HILLFRRPLP K 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.000 5 Q C 0.000 175.976 176.000 -0.040 0.000 0.000 5 Q CA 0.000 55.802 55.803 -0.002 0.000 0.000 5 Q CB 0.000 28.678 28.738 -0.099 0.000 0.000 6 I N 1.349 121.818 120.570 -0.169 0.000 2.588 6 I HA 0.263 4.432 4.170 -0.000 0.000 0.283 6 I C -0.730 175.068 176.117 -0.531 0.000 1.119 6 I CA -0.105 61.040 61.300 -0.259 0.000 1.419 6 I CB 0.079 37.922 38.000 -0.261 0.000 1.394 6 I HN 0.395 nan 8.210 nan 0.000 0.562 7 Y N 4.820 124.895 120.300 -0.375 0.000 2.499 7 Y HA 0.505 5.055 4.550 -0.000 0.000 0.347 7 Y C -0.837 174.724 175.900 -0.565 0.000 0.987 7 Y CA -0.638 57.275 58.100 -0.312 0.000 1.044 7 Y CB 1.790 40.177 38.460 -0.123 0.000 1.245 7 Y HN 0.280 nan 8.280 nan 0.000 0.461 8 Y N 0.493 120.788 120.300 -0.008 0.000 2.341 8 Y HA 0.431 4.981 4.550 -0.000 0.000 0.338 8 Y C 0.411 176.220 175.900 -0.152 0.000 0.965 8 Y CA -1.224 56.788 58.100 -0.147 0.000 1.108 8 Y CB 1.721 40.034 38.460 -0.244 0.000 1.180 8 Y HN 0.595 nan 8.280 nan 0.000 0.458 9 S N 0.913 116.501 115.700 -0.186 0.000 2.626 9 S HA 0.155 4.625 4.470 -0.000 0.000 0.257 9 S C 0.005 174.521 174.600 -0.140 0.000 1.288 9 S CA -0.760 57.274 58.200 -0.277 0.000 0.980 9 S CB 0.834 63.531 63.200 -0.839 0.000 0.975 9 S HN 0.678 nan 8.310 nan 0.000 0.577 10 D N 0.197 120.548 120.400 -0.083 0.000 2.393 10 D HA 0.311 4.951 4.640 -0.000 0.000 0.246 10 D C -0.298 176.026 176.300 0.040 0.000 1.275 10 D CA 0.049 54.048 54.000 -0.002 0.000 0.979 10 D CB 0.531 41.349 40.800 0.029 0.000 1.101 10 D HN 0.499 nan 8.370 nan 0.000 0.505 11 K N 0.204 120.667 120.400 0.105 0.000 2.203 11 K HA 0.379 4.699 4.320 -0.000 0.000 0.251 11 K C -0.722 176.036 176.600 0.264 0.000 0.944 11 K CA -0.767 55.625 56.287 0.175 0.000 0.829 11 K CB 1.974 34.580 32.500 0.176 0.000 1.125 11 K HN 0.396 nan 8.250 nan 0.000 0.430 12 Y N -0.963 119.446 120.300 0.182 0.000 2.705 12 Y HA 0.657 5.206 4.550 -0.000 0.000 0.332 12 Y C -1.713 174.342 175.900 0.259 0.000 1.157 12 Y CA -1.293 56.916 58.100 0.180 0.000 1.091 12 Y CB 1.623 40.176 38.460 0.155 0.000 1.301 12 Y HN 0.723 nan 8.280 nan 0.000 0.488 13 D N -1.349 119.221 120.400 0.282 0.000 2.787 13 D HA 0.300 4.940 4.640 -0.000 0.000 0.215 13 D C -1.711 174.753 176.300 0.273 0.000 1.246 13 D CA -0.734 53.373 54.000 0.178 0.000 0.798 13 D CB 1.643 42.466 40.800 0.038 0.000 1.649 13 D HN 0.644 nan 8.370 nan 0.000 0.507 14 D N 0.884 121.483 120.400 0.333 0.000 2.475 14 D HA 0.199 4.839 4.640 -0.000 0.000 0.286 14 D C 1.253 177.626 176.300 0.123 0.000 1.205 14 D CA -0.381 53.777 54.000 0.263 0.000 1.092 14 D CB 0.031 41.030 40.800 0.333 0.000 1.147 14 D HN 0.517 nan 8.370 nan 0.000 0.575 15 E N -0.626 119.627 120.200 0.088 0.000 2.118 15 E HA -0.231 4.118 4.350 -0.000 0.000 0.195 15 E C 1.500 178.054 176.600 -0.076 0.000 0.992 15 E CA 1.944 58.351 56.400 0.011 0.000 0.804 15 E CB -0.574 29.134 29.700 0.013 0.000 0.741 15 E HN 0.763 nan 8.360 nan 0.000 0.458 16 E N -0.834 119.284 120.200 -0.136 0.000 2.399 16 E HA 0.150 4.499 4.350 -0.000 0.000 0.205 16 E C -0.193 176.014 176.600 -0.656 0.000 0.906 16 E CA -0.241 55.919 56.400 -0.400 0.000 0.998 16 E CB 0.101 29.490 29.700 -0.519 0.000 1.002 16 E HN 0.139 nan 8.360 nan 0.000 0.501 17 F N 1.627 121.445 119.950 -0.220 0.000 2.538 17 F HA 0.394 4.920 4.527 -0.000 0.000 0.325 17 F C -0.171 175.260 175.800 -0.616 0.000 1.066 17 F CA -1.238 56.456 58.000 -0.509 0.000 0.946 17 F CB 2.001 40.491 39.000 -0.851 0.000 1.199 17 F HN -0.127 nan 8.300 nan 0.000 0.473 18 E N 2.091 122.046 120.200 -0.409 0.000 2.114 18 E HA 0.311 4.661 4.350 -0.000 0.000 0.266 18 E C -1.686 174.696 176.600 -0.363 0.000 0.896 18 E CA -0.420 55.788 56.400 -0.321 0.000 0.750 18 E CB 0.669 30.232 29.700 -0.229 0.000 1.121 18 E HN 0.519 nan 8.360 nan 0.000 0.413 19 Y N 2.876 123.034 120.300 -0.236 0.000 2.354 19 Y HA 0.496 5.046 4.550 -0.000 0.000 0.322 19 Y C 0.668 176.547 175.900 -0.035 0.000 1.253 19 Y CA -0.559 57.392 58.100 -0.249 0.000 1.272 19 Y CB 1.291 39.255 38.460 -0.826 0.000 1.255 19 Y HN 0.576 nan 8.280 nan 0.000 0.500 20 R N 1.104 121.747 120.500 0.239 0.000 2.712 20 R HA 0.440 4.780 4.340 -0.000 0.000 0.272 20 R C -2.182 174.213 176.300 0.159 0.000 1.032 20 R CA -0.787 55.341 56.100 0.047 0.000 0.874 20 R CB 1.582 31.666 30.300 -0.359 0.000 1.256 20 R HN 0.921 nan 8.270 nan 0.000 0.468 21 H N 0.397 119.502 119.070 0.058 0.000 2.894 21 H HA 0.604 5.160 4.556 -0.000 0.000 0.367 21 H C -1.526 173.791 175.328 -0.019 0.000 1.144 21 H CA -0.991 55.100 56.048 0.073 0.000 1.180 21 H CB 1.979 31.762 29.762 0.036 0.000 1.758 21 H HN 0.290 nan 8.280 nan 0.000 0.541 22 V N 3.901 123.921 119.914 0.177 0.000 2.532 22 V HA 0.249 4.368 4.120 -0.000 0.000 0.295 22 V C 0.361 176.443 176.094 -0.019 0.000 1.041 22 V CA -0.809 61.448 62.300 -0.072 0.000 0.926 22 V CB 1.557 33.270 31.823 -0.182 0.000 0.992 22 V HN 0.828 nan 8.190 nan 0.000 0.457 23 M N 5.930 125.485 119.600 -0.074 0.000 2.072 23 M HA 0.566 5.046 4.480 -0.000 0.000 0.331 23 M C -1.528 174.761 176.300 -0.017 0.000 1.004 23 M CA -0.407 54.875 55.300 -0.031 0.000 0.952 23 M CB 0.739 33.362 32.600 0.038 0.000 1.511 23 M HN 0.534 nan 8.290 nan 0.000 0.422 24 L N 6.984 128.213 121.223 0.010 0.000 2.343 24 L HA 0.651 4.991 4.340 -0.000 0.000 0.275 24 L C -2.010 174.921 176.870 0.103 0.000 1.056 24 L CA -2.029 52.833 54.840 0.036 0.000 0.804 24 L CB 0.767 42.848 42.059 0.037 0.000 1.203 24 L HN 0.527 nan 8.230 nan 0.000 0.440 25 P HA 0.037 nan 4.420 nan 0.000 0.271 25 P C -0.205 177.129 177.300 0.056 0.000 1.216 25 P CA -0.422 62.722 63.100 0.073 0.000 0.776 25 P CB 1.096 32.828 31.700 0.053 0.000 0.881 26 K N 1.715 122.131 120.400 0.026 0.000 2.286 26 K HA -0.188 4.132 4.320 -0.000 0.000 0.203 26 K C 1.477 178.081 176.600 0.007 0.000 1.045 26 K CA 1.376 57.658 56.287 -0.007 0.000 0.935 26 K CB -0.732 31.733 32.500 -0.058 0.000 0.737 26 K HN 0.383 nan 8.250 nan 0.000 0.460 27 D N -0.046 120.364 120.400 0.016 0.000 2.084 27 D HA -0.135 4.504 4.640 -0.000 0.000 0.194 27 D C 1.710 178.025 176.300 0.024 0.000 0.990 27 D CA 1.594 55.604 54.000 0.017 0.000 0.826 27 D CB -0.011 40.800 40.800 0.019 0.000 0.971 27 D HN 0.436 nan 8.370 nan 0.000 0.453 28 I N -1.915 118.675 120.570 0.033 0.000 3.059 28 I HA 0.136 4.305 4.170 -0.000 0.000 0.270 28 I C 1.990 178.135 176.117 0.045 0.000 1.238 28 I CA 0.597 61.921 61.300 0.040 0.000 1.478 28 I CB -0.086 37.941 38.000 0.045 0.000 1.097 28 I HN -0.167 nan 8.210 nan 0.000 0.455 29 A N 2.013 124.862 122.820 0.049 0.000 2.125 29 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 29 A C 2.277 179.883 177.584 0.038 0.000 1.156 29 A CA 1.417 53.488 52.037 0.057 0.000 0.671 29 A CB -0.534 18.517 19.000 0.085 0.000 0.794 29 A HN 0.539 nan 8.150 nan 0.000 0.459 30 K N -0.219 120.198 120.400 0.029 0.000 2.057 30 K HA -0.025 4.295 4.320 -0.000 0.000 0.207 30 K C 1.378 177.993 176.600 0.025 0.000 1.049 30 K CA 1.379 57.678 56.287 0.021 0.000 0.931 30 K CB -0.344 32.166 32.500 0.017 0.000 0.714 30 K HN 0.527 nan 8.250 nan 0.000 0.440 31 L N 1.128 122.372 121.223 0.034 0.000 2.552 31 L HA 0.020 4.360 4.340 -0.000 0.000 0.227 31 L C 0.483 177.378 176.870 0.041 0.000 1.146 31 L CA -0.143 54.721 54.840 0.040 0.000 0.858 31 L CB -0.112 41.977 42.059 0.050 0.000 0.969 31 L HN -0.117 nan 8.230 nan 0.000 0.451 32 V N 3.457 123.392 119.914 0.036 0.000 2.421 32 V HA 0.098 4.218 4.120 -0.000 0.000 0.271 32 V C -1.506 174.580 176.094 -0.012 0.000 1.031 32 V CA -1.302 61.015 62.300 0.028 0.000 1.032 32 V CB 0.229 32.071 31.823 0.032 0.000 1.009 32 V HN 0.112 nan 8.190 nan 0.000 0.477 33 P HA 0.100 nan 4.420 nan 0.000 0.265 33 P C 0.051 177.256 177.300 -0.158 0.000 1.193 33 P CA -0.054 62.949 63.100 -0.161 0.000 0.765 33 P CB 0.823 32.248 31.700 -0.460 0.000 0.823 34 K N 0.899 121.243 120.400 -0.093 0.000 2.356 34 K HA 0.029 4.349 4.320 -0.000 0.000 0.195 34 K C 1.446 178.013 176.600 -0.055 0.000 1.037 34 K CA 0.960 57.211 56.287 -0.060 0.000 1.014 34 K CB -0.103 32.380 32.500 -0.027 0.000 0.815 34 K HN 0.528 nan 8.250 nan 0.000 0.507 35 T N -0.982 113.546 114.554 -0.043 0.000 3.065 35 T HA 0.010 4.360 4.350 -0.000 0.000 0.252 35 T C 0.246 174.997 174.700 0.084 0.000 1.099 35 T CA -0.002 62.119 62.100 0.035 0.000 1.063 35 T CB -0.403 68.528 68.868 0.104 0.000 0.948 35 T HN 0.430 nan 8.240 nan 0.000 0.506 36 H N -1.289 117.769 119.070 -0.020 0.000 3.037 36 H HA 0.652 5.208 4.556 -0.000 0.000 0.355 36 H C -1.061 174.217 175.328 -0.085 0.000 1.263 36 H CA -1.366 54.655 56.048 -0.045 0.000 1.129 36 H CB 0.348 30.095 29.762 -0.026 0.000 1.861 36 H HN -0.028 nan 8.280 nan 0.000 0.546 37 L N 1.522 122.699 121.223 -0.076 0.000 2.473 37 L HA 0.185 4.524 4.340 -0.000 0.000 0.268 37 L C 0.406 177.248 176.870 -0.048 0.000 1.215 37 L CA -0.034 54.602 54.840 -0.340 0.000 0.823 37 L CB 0.306 42.161 42.059 -0.340 0.000 1.099 37 L HN 0.541 nan 8.230 nan 0.000 0.483 38 M N 0.973 120.558 119.600 -0.025 0.000 2.367 38 M HA 0.281 4.761 4.480 -0.000 0.000 0.339 38 M C 0.181 176.667 176.300 0.311 0.000 1.177 38 M CA -0.424 55.050 55.300 0.290 0.000 1.068 38 M CB 1.834 34.734 32.600 0.500 0.000 1.602 38 M HN 0.718 nan 8.290 nan 0.000 0.457 39 S N 0.183 116.006 115.700 0.205 0.000 2.669 39 S HA 0.181 4.650 4.470 -0.000 0.000 0.270 39 S C 0.832 175.370 174.600 -0.103 0.000 1.225 39 S CA -0.638 57.621 58.200 0.100 0.000 0.991 39 S CB 1.370 64.587 63.200 0.029 0.000 0.987 39 S HN 0.868 nan 8.310 nan 0.000 0.552 40 E N 0.987 121.030 120.200 -0.263 0.000 2.097 40 E HA -0.189 4.161 4.350 -0.000 0.000 0.196 40 E C 1.830 177.902 176.600 -0.879 0.000 1.000 40 E CA 1.772 57.619 56.400 -0.922 0.000 0.804 40 E CB -0.410 29.014 29.700 -0.460 0.000 0.740 40 E HN 0.775 nan 8.360 nan 0.000 0.454 41 S N 0.784 116.253 115.700 -0.385 0.000 2.383 41 S HA -0.206 4.263 4.470 -0.000 0.000 0.229 41 S C 1.711 176.214 174.600 -0.161 0.000 1.030 41 S CA 1.486 59.547 58.200 -0.233 0.000 1.002 41 S CB -0.326 62.806 63.200 -0.113 0.000 0.829 41 S HN 0.367 nan 8.310 nan 0.000 0.467 42 E N 1.194 121.337 120.200 -0.096 0.000 2.015 42 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 42 E C 2.262 178.957 176.600 0.159 0.000 0.991 42 E CA 1.355 57.791 56.400 0.060 0.000 0.802 42 E CB -0.331 29.462 29.700 0.155 0.000 0.759 42 E HN 0.840 nan 8.360 nan 0.000 0.447 43 W N 1.574 122.986 121.300 0.188 0.000 2.358 43 W HA -0.103 4.557 4.660 -0.000 0.000 0.303 43 W C 1.697 178.305 176.519 0.148 0.000 1.208 43 W CA 0.428 57.897 57.345 0.207 0.000 1.274 43 W CB -0.769 28.905 29.460 0.358 0.000 1.138 43 W HN -0.057 nan 8.180 nan 0.000 0.515 44 R N 0.988 121.604 120.500 0.193 0.000 2.105 44 R HA -0.179 4.161 4.340 -0.000 0.000 0.239 44 R C 2.099 178.473 176.300 0.123 0.000 1.135 44 R CA 1.796 57.986 56.100 0.150 0.000 0.967 44 R CB -0.894 29.311 30.300 -0.157 0.000 0.861 44 R HN 0.417 nan 8.270 nan 0.000 0.442 45 N N 0.812 119.558 118.700 0.076 0.000 2.309 45 N HA -0.110 4.630 4.740 -0.000 0.000 0.182 45 N C 1.697 177.269 175.510 0.103 0.000 1.018 45 N CA 0.425 53.518 53.050 0.070 0.000 0.876 45 N CB 0.132 38.649 38.487 0.049 0.000 0.972 45 N HN 0.197 nan 8.380 nan 0.000 0.434 46 L N -0.811 120.506 121.223 0.156 0.000 2.156 46 L HA 0.040 4.380 4.340 -0.000 0.000 0.208 46 L C 1.676 178.621 176.870 0.126 0.000 1.095 46 L CA 1.223 56.149 54.840 0.144 0.000 0.770 46 L CB -0.020 42.149 42.059 0.183 0.000 0.914 46 L HN 0.457 nan 8.230 nan 0.000 0.439 47 G N -1.365 107.530 108.800 0.158 0.000 2.421 47 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.188 47 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.188 47 G C 0.195 175.196 174.900 0.169 0.000 1.001 47 G CA -0.219 44.958 45.100 0.129 0.000 0.693 47 G HN -0.025 nan 8.290 nan 0.000 0.479 48 V N 2.649 122.698 119.914 0.225 0.000 2.420 48 V HA 0.204 4.324 4.120 -0.000 0.000 0.274 48 V C 0.586 176.855 176.094 0.292 0.000 1.003 48 V CA 0.884 63.313 62.300 0.215 0.000 1.092 48 V CB 0.552 32.443 31.823 0.113 0.000 1.002 48 V HN 0.468 nan 8.190 nan 0.000 0.473 49 Q N 5.589 125.515 119.800 0.210 0.000 2.360 49 Q HA 0.557 4.897 4.340 -0.000 0.000 0.254 49 Q C -0.473 175.471 176.000 -0.094 0.000 0.975 49 Q CA -0.156 55.712 55.803 0.107 0.000 0.912 49 Q CB 1.412 30.171 28.738 0.036 0.000 1.212 49 Q HN 0.732 nan 8.270 nan 0.000 0.452 50 Q N 0.454 120.274 119.800 0.033 0.000 2.511 50 Q HA 0.376 4.716 4.340 -0.000 0.000 0.289 50 Q C -0.910 175.208 176.000 0.195 0.000 1.021 50 Q CA -0.792 54.959 55.803 -0.087 0.000 0.785 50 Q CB 2.179 30.669 28.738 -0.413 0.000 1.472 50 Q HN 0.732 nan 8.270 nan 0.000 0.411 51 S N 0.103 115.951 115.700 0.248 0.000 2.585 51 S HA 0.091 4.561 4.470 -0.000 0.000 0.273 51 S C 0.016 174.829 174.600 0.356 0.000 1.339 51 S CA -0.563 57.792 58.200 0.258 0.000 1.028 51 S CB 0.996 64.313 63.200 0.195 0.000 0.906 51 S HN 0.603 nan 8.310 nan 0.000 0.528 52 Q N 0.506 120.446 119.800 0.233 0.000 2.421 52 Q HA 0.427 4.767 4.340 -0.000 0.000 0.255 52 Q C 1.247 177.335 176.000 0.146 0.000 1.013 52 Q CA 0.974 56.913 55.803 0.226 0.000 0.895 52 Q CB 0.110 28.921 28.738 0.122 0.000 1.271 52 Q HN 1.263 nan 8.270 nan 0.000 0.460 53 G N 2.181 111.076 108.800 0.158 0.000 2.391 53 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.204 53 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.204 53 G C -0.779 174.134 174.900 0.022 0.000 1.012 53 G CA -0.282 44.820 45.100 0.003 0.000 0.651 53 G HN 0.648 nan 8.290 nan 0.000 0.494 54 W N 0.825 122.226 121.300 0.169 0.000 2.345 54 W HA 0.612 5.272 4.660 -0.000 0.000 0.308 54 W C 0.158 176.902 176.519 0.375 0.000 1.273 54 W CA -0.484 56.954 57.345 0.154 0.000 1.243 54 W CB 1.597 31.028 29.460 -0.047 0.000 1.260 54 W HN 0.209 nan 8.180 nan 0.000 0.509 55 V N 5.452 125.743 119.914 0.628 0.000 2.588 55 V HA 0.190 4.310 4.120 -0.000 0.000 0.304 55 V C -0.375 176.036 176.094 0.528 0.000 1.042 55 V CA -1.013 61.658 62.300 0.618 0.000 0.877 55 V CB 1.181 33.233 31.823 0.383 0.000 0.996 55 V HN 0.445 nan 8.190 nan 0.000 0.425 56 H N 6.672 125.899 119.070 0.263 0.000 3.325 56 H HA 0.064 4.620 4.556 -0.000 0.000 0.242 56 H C 0.208 175.549 175.328 0.021 0.000 1.117 56 H CA 0.591 56.484 56.048 -0.258 0.000 1.470 56 H CB 0.146 29.782 29.762 -0.211 0.000 1.573 56 H HN 0.796 nan 8.280 nan 0.000 0.501 57 Y N 3.356 123.701 120.300 0.075 0.000 2.462 57 Y HA 0.337 4.887 4.550 -0.000 0.000 0.261 57 Y C -0.141 175.742 175.900 -0.028 0.000 1.146 57 Y CA -0.734 57.361 58.100 -0.007 0.000 1.283 57 Y CB 0.338 38.777 38.460 -0.036 0.000 1.090 57 Y HN 0.439 nan 8.280 nan 0.000 0.526 58 M N 1.298 120.551 119.600 -0.577 0.000 2.365 58 M HA 0.447 4.926 4.480 -0.000 0.000 0.287 58 M C -2.098 174.074 176.300 -0.212 0.000 1.154 58 M CA -0.711 54.272 55.300 -0.530 0.000 0.941 58 M CB 2.077 34.144 32.600 -0.888 0.000 1.704 58 M HN 0.056 nan 8.290 nan 0.000 0.479 59 I N 3.279 123.768 120.570 -0.136 0.000 2.428 59 I HA 0.257 4.426 4.170 -0.000 0.000 0.289 59 I C -0.178 175.953 176.117 0.022 0.000 1.019 59 I CA -0.446 60.838 61.300 -0.026 0.000 1.351 59 I CB 0.813 38.777 38.000 -0.060 0.000 1.412 59 I HN 0.616 nan 8.210 nan 0.000 0.513 60 H N 6.367 125.387 119.070 -0.083 0.000 2.866 60 H HA 0.201 4.757 4.556 -0.000 0.000 0.287 60 H C 0.155 175.445 175.328 -0.063 0.000 1.106 60 H CA -0.406 55.588 56.048 -0.091 0.000 1.396 60 H CB 1.202 30.892 29.762 -0.121 0.000 1.469 60 H HN 0.688 nan 8.280 nan 0.000 0.500 61 E N 3.519 123.607 120.200 -0.187 0.000 2.072 61 E HA -0.064 4.286 4.350 -0.000 0.000 0.191 61 E C -0.754 175.735 176.600 -0.185 0.000 0.985 61 E CA 0.477 56.788 56.400 -0.148 0.000 0.801 61 E CB -0.755 28.879 29.700 -0.110 0.000 0.750 61 E HN 0.683 nan 8.360 nan 0.000 0.452 62 P HA -0.116 nan 4.420 nan 0.000 0.219 62 P C -0.298 176.934 177.300 -0.114 0.000 1.146 62 P CA 1.185 64.144 63.100 -0.237 0.000 0.808 62 P CB 0.121 31.627 31.700 -0.323 0.000 0.779 63 E N -0.054 120.097 120.200 -0.082 0.000 2.914 63 E HA 0.151 4.501 4.350 -0.000 0.000 0.246 63 E C -1.983 174.713 176.600 0.160 0.000 1.146 63 E CA -1.647 54.840 56.400 0.144 0.000 0.803 63 E CB 1.210 31.014 29.700 0.173 0.000 1.409 63 E HN 0.168 nan 8.360 nan 0.000 0.392 64 P HA -0.213 nan 4.420 nan 0.000 0.226 64 P C 0.434 177.813 177.300 0.131 0.000 1.146 64 P CA 1.274 64.433 63.100 0.099 0.000 0.773 64 P CB -0.069 31.671 31.700 0.067 0.000 0.772 65 H N -2.592 116.474 119.070 -0.006 0.000 2.551 65 H HA 0.419 4.974 4.556 -0.000 0.000 0.271 65 H C 0.691 176.007 175.328 -0.020 0.000 0.984 65 H CA -0.555 55.487 56.048 -0.010 0.000 1.164 65 H CB -0.340 29.418 29.762 -0.007 0.000 1.437 65 H HN 0.038 nan 8.280 nan 0.000 0.550 66 I N 2.662 123.042 120.570 -0.318 0.000 2.390 66 I HA 0.196 4.366 4.170 -0.000 0.000 0.283 66 I C -0.816 175.172 176.117 -0.214 0.000 1.016 66 I CA -0.659 60.445 61.300 -0.328 0.000 1.151 66 I CB 1.828 39.557 38.000 -0.452 0.000 1.293 66 I HN 0.203 nan 8.210 nan 0.000 0.458 67 L N 6.980 128.095 121.223 -0.178 0.000 2.264 67 L HA 0.369 4.709 4.340 -0.000 0.000 0.289 67 L C -0.703 176.015 176.870 -0.253 0.000 1.044 67 L CA -0.928 53.710 54.840 -0.336 0.000 0.807 67 L CB 1.023 42.860 42.059 -0.370 0.000 1.192 67 L HN 0.356 nan 8.230 nan 0.000 0.425 68 L N 4.691 125.718 121.223 -0.326 0.000 2.261 68 L HA 0.388 4.728 4.340 -0.000 0.000 0.289 68 L C -0.194 176.691 176.870 0.025 0.000 1.059 68 L CA 0.546 55.360 54.840 -0.043 0.000 0.816 68 L CB -0.018 41.976 42.059 -0.109 0.000 1.191 68 L HN 0.247 nan 8.230 nan 0.000 0.431 69 F N 2.801 122.897 119.950 0.243 0.000 2.457 69 F HA 0.771 5.298 4.527 -0.000 0.000 0.330 69 F C 0.543 176.538 175.800 0.327 0.000 1.069 69 F CA -0.637 57.520 58.000 0.261 0.000 1.009 69 F CB 1.439 40.395 39.000 -0.073 0.000 1.276 69 F HN 0.362 nan 8.300 nan 0.000 0.492 70 R N 0.943 121.718 120.500 0.459 0.000 2.734 70 R HA 0.704 5.044 4.340 -0.000 0.000 0.271 70 R C -1.786 174.530 176.300 0.026 0.000 1.021 70 R CA -0.893 55.174 56.100 -0.056 0.000 0.893 70 R CB 2.457 32.216 30.300 -0.901 0.000 1.244 70 R HN 0.852 nan 8.270 nan 0.000 0.464 71 R N 2.103 122.436 120.500 -0.279 0.000 2.629 71 R HA 0.426 4.766 4.340 -0.000 0.000 0.266 71 R C -2.947 173.289 176.300 -0.107 0.000 1.051 71 R CA -1.640 54.237 56.100 -0.371 0.000 0.895 71 R CB 2.664 32.263 30.300 -1.167 0.000 1.246 71 R HN 0.386 nan 8.270 nan 0.000 0.459 72 P HA 0.170 nan 4.420 nan 0.000 0.279 72 P C -0.585 176.557 177.300 -0.263 0.000 1.239 72 P CA -0.392 62.606 63.100 -0.169 0.000 0.789 72 P CB 0.600 32.213 31.700 -0.146 0.000 0.933 73 L N 5.334 126.378 121.223 -0.299 0.000 2.660 73 L HA 0.009 4.349 4.340 -0.000 0.000 0.272 73 L C -1.524 175.232 176.870 -0.190 0.000 1.194 73 L CA -1.176 53.527 54.840 -0.228 0.000 0.945 73 L CB -0.837 41.102 42.059 -0.200 0.000 1.212 73 L HN 0.285 nan 8.230 nan 0.000 0.490 74 P HA -0.131 nan 4.420 nan 0.000 0.248 74 P C -0.154 177.081 177.300 -0.109 0.000 1.127 74 P CA 0.516 63.534 63.100 -0.137 0.000 0.801 74 P CB 0.084 31.713 31.700 -0.118 0.000 0.732 75 K N 0.000 120.338 120.400 -0.104 0.000 0.000 75 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 75 K CA 0.000 56.236 56.287 -0.085 0.000 0.000 75 K CB 0.000 32.461 32.500 -0.066 0.000 0.000 75 K HN 0.000 nan 8.250 nan 0.000 0.000