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 2ek6_1_A DATA FIRST_RESID 13 DATA SEQUENCE PTVIKVQNMP FTVSIDEILD FFYGYQVIPG SVCLKYNEKG MPTGEAMVAF DATA SEQUENCE ESRDEATAAV IDLNDRPIGS RKVKLSGP 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 13 P HA 0.000 nan 4.420 nan 0.000 0.000 13 P C 0.000 177.342 177.300 0.070 0.000 0.000 13 P CA 0.000 63.141 63.100 0.069 0.000 0.000 13 P CB 0.000 31.730 31.700 0.050 0.000 0.000 14 T N -1.251 113.355 114.554 0.086 0.000 2.899 14 T HA 0.526 4.879 4.350 0.004 0.000 0.295 14 T C 0.386 175.157 174.700 0.119 0.000 1.033 14 T CA -0.426 61.721 62.100 0.078 0.000 1.084 14 T CB 1.531 70.432 68.868 0.056 0.000 0.979 14 T HN 0.102 nan 8.240 nan 0.000 0.532 15 V N 3.404 123.367 119.914 0.081 0.000 2.612 15 V HA 0.601 4.723 4.120 0.004 0.000 0.301 15 V C 0.494 176.646 176.094 0.095 0.000 1.046 15 V CA -0.964 61.382 62.300 0.077 0.000 0.946 15 V CB 1.026 32.869 31.823 0.032 0.000 1.003 15 V HN 1.007 nan 8.190 nan 0.000 0.459 16 I N 0.334 120.976 120.570 0.120 0.000 2.957 16 I HA 0.704 4.877 4.170 0.004 0.000 0.310 16 I C -0.553 175.625 176.117 0.101 0.000 1.063 16 I CA -1.058 60.315 61.300 0.120 0.000 1.033 16 I CB 2.014 40.121 38.000 0.177 0.000 1.230 16 I HN 0.504 nan 8.210 nan 0.000 0.447 17 K N 2.328 122.785 120.400 0.096 0.000 2.138 17 K HA 0.712 5.034 4.320 0.004 0.000 0.263 17 K C -1.651 175.015 176.600 0.110 0.000 0.965 17 K CA -0.647 55.690 56.287 0.083 0.000 0.868 17 K CB 1.973 34.507 32.500 0.056 0.000 1.083 17 K HN 0.608 nan 8.250 nan 0.000 0.443 18 V N 4.557 124.530 119.914 0.097 0.000 2.482 18 V HA 0.271 4.393 4.120 0.004 0.000 0.295 18 V C -0.776 175.336 176.094 0.030 0.000 1.026 18 V CA -0.782 61.577 62.300 0.099 0.000 0.856 18 V CB 1.448 33.365 31.823 0.157 0.000 1.001 18 V HN 0.861 nan 8.190 nan 0.000 0.424 19 Q N 2.359 122.164 119.800 0.009 0.000 2.418 19 Q HA 0.541 4.883 4.340 0.004 0.000 0.276 19 Q C 0.213 176.187 176.000 -0.042 0.000 1.081 19 Q CA -1.043 54.751 55.803 -0.016 0.000 0.864 19 Q CB 1.254 29.989 28.738 -0.005 0.000 1.384 19 Q HN 0.701 nan 8.270 nan 0.000 0.467 20 N N -0.112 118.562 118.700 -0.043 0.000 2.738 20 N HA -0.186 4.556 4.740 0.004 0.000 0.249 20 N C -1.424 174.044 175.510 -0.070 0.000 1.047 20 N CA 0.537 53.557 53.050 -0.050 0.000 0.707 20 N CB -0.618 37.843 38.487 -0.043 0.000 0.937 20 N HN 0.496 nan 8.380 nan 0.000 0.545 21 M N 0.711 120.268 119.600 -0.073 0.000 2.288 21 M HA 0.387 4.870 4.480 0.004 0.000 0.334 21 M C -1.757 174.521 176.300 -0.036 0.000 1.150 21 M CA -1.609 53.638 55.300 -0.088 0.000 1.118 21 M CB 0.836 33.380 32.600 -0.094 0.000 1.501 21 M HN 0.053 nan 8.290 nan 0.000 0.462 22 P HA 0.021 nan 4.420 nan 0.000 0.274 22 P C -0.457 176.913 177.300 0.117 0.000 1.231 22 P CA -0.156 62.972 63.100 0.048 0.000 0.790 22 P CB 0.292 31.998 31.700 0.010 0.000 0.951 23 F N 0.296 120.207 119.950 -0.065 0.000 2.663 23 F HA 0.248 4.776 4.527 0.003 0.000 0.299 23 F C 1.195 176.968 175.800 -0.045 0.000 1.143 23 F CA -0.151 57.809 58.000 -0.067 0.000 1.387 23 F CB -1.081 37.882 39.000 -0.062 0.000 1.019 23 F HN 0.206 nan 8.300 nan 0.000 0.523 24 T N 0.311 114.735 114.554 -0.216 0.000 3.069 24 T HA 0.223 4.576 4.350 0.004 0.000 0.252 24 T C 0.585 175.185 174.700 -0.166 0.000 1.053 24 T CA 0.507 62.427 62.100 -0.300 0.000 0.964 24 T CB -0.874 67.885 68.868 -0.182 0.000 1.005 24 T HN 0.222 nan 8.240 nan 0.000 0.532 25 V N 2.082 121.930 119.914 -0.110 0.000 3.139 25 V HA 0.645 4.767 4.120 0.004 0.000 0.307 25 V C 0.325 176.384 176.094 -0.058 0.000 1.095 25 V CA -0.461 61.795 62.300 -0.073 0.000 1.160 25 V CB 0.736 32.523 31.823 -0.060 0.000 1.003 25 V HN 0.512 nan 8.190 nan 0.000 0.489 26 S N 2.243 117.925 115.700 -0.031 0.000 2.745 26 S HA 0.622 5.094 4.470 0.004 0.000 0.306 26 S C 0.608 175.216 174.600 0.013 0.000 1.137 26 S CA -0.879 57.315 58.200 -0.010 0.000 0.900 26 S CB 1.604 64.798 63.200 -0.010 0.000 1.176 26 S HN 0.534 nan 8.310 nan 0.000 0.520 27 I N 1.298 121.884 120.570 0.025 0.000 2.286 27 I HA -0.076 4.097 4.170 0.004 0.000 0.245 27 I C 1.786 177.937 176.117 0.057 0.000 1.104 27 I CA 1.196 62.522 61.300 0.042 0.000 1.397 27 I CB -1.405 36.617 38.000 0.036 0.000 1.072 27 I HN 0.686 nan 8.210 nan 0.000 0.417 28 D N 1.070 121.497 120.400 0.045 0.000 2.104 28 D HA -0.206 4.436 4.640 0.004 0.000 0.194 28 D C 2.033 178.377 176.300 0.074 0.000 0.994 28 D CA 1.275 55.309 54.000 0.056 0.000 0.830 28 D CB -0.084 40.738 40.800 0.036 0.000 0.959 28 D HN 0.466 nan 8.370 nan 0.000 0.452 29 E N 0.358 120.591 120.200 0.054 0.000 2.058 29 E HA -0.143 4.209 4.350 0.004 0.000 0.194 29 E C 2.463 179.127 176.600 0.107 0.000 0.997 29 E CA 0.515 56.951 56.400 0.059 0.000 0.801 29 E CB -0.100 29.608 29.700 0.014 0.000 0.746 29 E HN 0.333 nan 8.360 nan 0.000 0.450 30 I N 1.096 121.732 120.570 0.110 0.000 2.226 30 I HA -0.290 3.882 4.170 0.004 0.000 0.245 30 I C 2.390 178.734 176.117 0.379 0.000 1.100 30 I CA 1.052 62.469 61.300 0.195 0.000 1.374 30 I CB -0.182 37.922 38.000 0.172 0.000 1.057 30 I HN 0.111 nan 8.210 nan 0.000 0.413 31 L N -0.022 121.370 121.223 0.281 0.000 2.056 31 L HA -0.209 4.134 4.340 0.004 0.000 0.207 31 L C 2.118 179.182 176.870 0.322 0.000 1.078 31 L CA 1.183 56.204 54.840 0.301 0.000 0.749 31 L CB -0.687 41.475 42.059 0.171 0.000 0.901 31 L HN 0.209 nan 8.230 nan 0.000 0.433 32 D N -0.077 120.466 120.400 0.239 0.000 2.144 32 D HA -0.226 4.416 4.640 0.004 0.000 0.199 32 D C 1.869 178.292 176.300 0.204 0.000 0.984 32 D CA 1.107 55.234 54.000 0.212 0.000 0.834 32 D CB -0.249 40.621 40.800 0.116 0.000 0.955 32 D HN 0.180 nan 8.370 nan 0.000 0.465 33 F N 0.043 119.988 119.950 -0.008 0.000 2.250 33 F HA -0.144 4.383 4.527 0.001 0.000 0.301 33 F C 1.161 176.766 175.800 -0.326 0.000 1.077 33 F CA 0.996 58.868 58.000 -0.214 0.000 1.348 33 F CB -0.149 38.615 39.000 -0.394 0.000 1.040 33 F HN -0.146 nan 8.300 nan 0.000 0.509 34 F N -1.156 118.824 119.950 0.049 0.000 2.639 34 F HA 0.168 4.699 4.527 0.007 0.000 0.300 34 F C 0.193 176.098 175.800 0.175 0.000 1.109 34 F CA -0.783 57.206 58.000 -0.018 0.000 1.335 34 F CB -1.289 37.791 39.000 0.133 0.000 1.014 34 F HN -0.205 nan 8.300 nan 0.000 0.537 35 Y N 1.073 121.486 120.300 0.189 0.000 2.788 35 Y HA 0.287 4.838 4.550 0.003 0.000 0.341 35 Y C 1.459 177.535 175.900 0.294 0.000 1.258 35 Y CA 0.990 59.209 58.100 0.199 0.000 1.503 35 Y CB 0.550 39.071 38.460 0.103 0.000 1.325 35 Y HN 0.384 nan 8.280 nan 0.000 0.614 36 G N 2.759 111.210 108.800 -0.583 0.000 2.179 36 G HA2 -0.324 3.638 3.960 0.004 0.000 0.260 36 G HA3 -0.324 3.638 3.960 0.004 0.000 0.260 36 G C -0.542 174.226 174.900 -0.219 0.000 0.977 36 G CA 0.274 45.149 45.100 -0.374 0.000 0.641 36 G HN 0.637 nan 8.290 nan 0.000 0.533 37 Y N -0.630 119.644 120.300 -0.043 0.000 2.446 37 Y HA 0.621 5.173 4.550 0.002 0.000 0.338 37 Y C 0.777 176.759 175.900 0.136 0.000 1.055 37 Y CA -1.036 57.119 58.100 0.092 0.000 1.101 37 Y CB 1.661 40.280 38.460 0.265 0.000 1.221 37 Y HN 0.048 nan 8.280 nan 0.000 0.460 38 Q N 1.943 121.907 119.800 0.274 0.000 3.151 38 Q HA 0.228 4.570 4.340 0.004 0.000 0.277 38 Q C -0.771 175.439 176.000 0.350 0.000 1.343 38 Q CA -0.131 55.805 55.803 0.222 0.000 0.925 38 Q CB -0.289 28.533 28.738 0.140 0.000 1.771 38 Q HN 0.522 nan 8.270 nan 0.000 0.514 39 V N 1.900 121.924 119.914 0.184 0.000 2.644 39 V HA 0.362 4.484 4.120 0.004 0.000 0.295 39 V C -0.104 175.857 176.094 -0.223 0.000 1.053 39 V CA -0.674 61.434 62.300 -0.320 0.000 0.987 39 V CB 1.152 32.652 31.823 -0.538 0.000 1.006 39 V HN 0.470 nan 8.190 nan 0.000 0.472 40 I N 8.372 128.748 120.570 -0.324 0.000 2.322 40 I HA 0.269 4.441 4.170 0.004 0.000 0.292 40 I C -1.400 174.621 176.117 -0.159 0.000 1.060 40 I CA -1.583 59.611 61.300 -0.177 0.000 1.309 40 I CB 1.344 39.251 38.000 -0.155 0.000 1.415 40 I HN 0.572 nan 8.210 nan 0.000 0.492 41 P HA -0.162 nan 4.420 nan 0.000 0.217 41 P C 1.041 178.317 177.300 -0.040 0.000 1.151 41 P CA 0.933 64.007 63.100 -0.044 0.000 0.849 41 P CB 0.235 31.927 31.700 -0.012 0.000 0.787 42 G N -1.404 107.369 108.800 -0.045 0.000 4.098 42 G HA2 0.192 4.155 3.960 0.004 0.000 0.300 42 G HA3 0.192 4.155 3.960 0.004 0.000 0.300 42 G C 0.644 175.517 174.900 -0.045 0.000 1.187 42 G CA 0.141 45.222 45.100 -0.033 0.000 0.964 42 G HN 0.287 nan 8.290 nan 0.000 0.559 43 S N -1.279 114.376 115.700 -0.075 0.000 2.540 43 S HA 0.215 4.687 4.470 0.004 0.000 0.222 43 S C 0.543 175.097 174.600 -0.076 0.000 1.008 43 S CA -0.156 57.992 58.200 -0.086 0.000 0.939 43 S CB 0.620 63.734 63.200 -0.143 0.000 0.865 43 S HN -0.033 nan 8.310 nan 0.000 0.499 44 V N 3.192 123.070 119.914 -0.060 0.000 2.508 44 V HA 0.382 4.505 4.120 0.004 0.000 0.281 44 V C 0.608 176.705 176.094 0.004 0.000 1.041 44 V CA -0.693 61.589 62.300 -0.029 0.000 1.016 44 V CB 0.129 31.949 31.823 -0.006 0.000 0.984 44 V HN 0.753 nan 8.190 nan 0.000 0.478 45 C N 6.314 125.624 119.300 0.016 0.000 2.431 45 C HA 0.744 5.207 4.460 0.004 0.000 0.321 45 C C -0.753 174.274 174.990 0.061 0.000 1.202 45 C CA -1.087 57.956 59.018 0.043 0.000 1.398 45 C CB 0.064 27.822 27.740 0.030 0.000 2.047 45 C HN 0.779 nan 8.230 nan 0.000 0.465 46 L N 4.180 125.469 121.223 0.110 0.000 2.272 46 L HA 0.476 4.818 4.340 0.004 0.000 0.289 46 L C 0.305 177.256 176.870 0.134 0.000 1.032 46 L CA -0.301 54.590 54.840 0.084 0.000 0.810 46 L CB 1.009 43.117 42.059 0.082 0.000 1.205 46 L HN 0.717 nan 8.230 nan 0.000 0.422 47 K N 3.331 123.734 120.400 0.005 0.000 2.249 47 K HA 0.457 4.779 4.320 0.004 0.000 0.280 47 K C -1.277 175.276 176.600 -0.077 0.000 1.033 47 K CA -0.295 56.024 56.287 0.053 0.000 0.946 47 K CB 0.911 33.422 32.500 0.018 0.000 1.005 47 K HN 0.261 nan 8.250 nan 0.000 0.469 48 Y N 0.634 120.946 120.300 0.019 0.000 2.633 48 Y HA 0.194 4.747 4.550 0.005 0.000 0.339 48 Y C 0.389 176.298 175.900 0.014 0.000 1.045 48 Y CA -1.196 56.917 58.100 0.022 0.000 1.098 48 Y CB 1.248 39.723 38.460 0.024 0.000 1.296 48 Y HN 0.704 nan 8.280 nan 0.000 0.494 49 N N -0.978 117.831 118.700 0.180 0.000 2.604 49 N HA 0.165 4.907 4.740 0.004 0.000 0.297 49 N C 0.494 176.058 175.510 0.090 0.000 1.266 49 N CA -0.642 52.466 53.050 0.097 0.000 0.961 49 N CB 0.294 38.813 38.487 0.053 0.000 1.166 49 N HN 0.735 nan 8.380 nan 0.000 0.601 50 E N -0.680 119.552 120.200 0.053 0.000 2.333 50 E HA -0.121 4.231 4.350 0.004 0.000 0.198 50 E C 0.337 176.959 176.600 0.036 0.000 1.007 50 E CA 0.865 57.288 56.400 0.037 0.000 0.845 50 E CB 0.029 29.743 29.700 0.024 0.000 0.766 50 E HN 0.486 nan 8.360 nan 0.000 0.507 51 K N -0.956 119.471 120.400 0.044 0.000 2.417 51 K HA 0.089 4.412 4.320 0.004 0.000 0.196 51 K C 0.862 177.498 176.600 0.060 0.000 1.023 51 K CA 0.425 56.736 56.287 0.041 0.000 1.122 51 K CB 0.647 33.165 32.500 0.030 0.000 0.850 51 K HN 0.243 nan 8.250 nan 0.000 0.521 52 G N 1.227 110.077 108.800 0.084 0.000 2.184 52 G HA2 -0.237 3.725 3.960 0.004 0.000 0.264 52 G HA3 -0.237 3.725 3.960 0.004 0.000 0.264 52 G C 0.094 175.132 174.900 0.230 0.000 0.975 52 G CA 0.156 45.318 45.100 0.102 0.000 0.642 52 G HN 0.084 nan 8.290 nan 0.000 0.536 53 M N 1.257 120.994 119.600 0.228 0.000 2.404 53 M HA 0.421 4.903 4.480 0.004 0.000 0.338 53 M C -2.193 174.212 176.300 0.175 0.000 1.150 53 M CA -3.083 52.360 55.300 0.238 0.000 1.016 53 M CB 0.951 33.614 32.600 0.106 0.000 1.672 53 M HN -0.032 nan 8.290 nan 0.000 0.448 54 P HA 0.069 nan 4.420 nan 0.000 0.269 54 P C 0.416 177.615 177.300 -0.168 0.000 1.209 54 P CA 0.226 63.087 63.100 -0.397 0.000 0.776 54 P CB 0.207 31.683 31.700 -0.374 0.000 0.876 55 T N -2.491 111.952 114.554 -0.185 0.000 3.086 55 T HA 0.289 4.641 4.350 0.004 0.000 0.250 55 T C 1.322 175.971 174.700 -0.086 0.000 1.074 55 T CA 0.474 62.516 62.100 -0.097 0.000 0.988 55 T CB -0.723 68.108 68.868 -0.062 0.000 0.988 55 T HN 0.669 nan 8.240 nan 0.000 0.530 56 G N 1.082 109.820 108.800 -0.102 0.000 2.179 56 G HA2 -0.215 3.747 3.960 0.004 0.000 0.260 56 G HA3 -0.215 3.747 3.960 0.004 0.000 0.260 56 G C -0.262 174.598 174.900 -0.067 0.000 0.977 56 G CA 0.140 45.199 45.100 -0.070 0.000 0.641 56 G HN 0.653 nan 8.290 nan 0.000 0.533 57 E N -0.237 119.920 120.200 -0.071 0.000 2.235 57 E HA 0.792 5.145 4.350 0.004 0.000 0.265 57 E C 0.103 176.682 176.600 -0.036 0.000 0.940 57 E CA -0.213 56.163 56.400 -0.040 0.000 0.819 57 E CB 2.111 31.798 29.700 -0.023 0.000 1.206 57 E HN 0.993 nan 8.360 nan 0.000 0.409 58 A N 1.706 124.525 122.820 -0.000 0.000 2.586 58 A HA 0.631 4.953 4.320 0.004 0.000 0.290 58 A C -1.420 176.184 177.584 0.033 0.000 1.086 58 A CA -0.787 51.260 52.037 0.015 0.000 0.665 58 A CB 1.329 20.340 19.000 0.020 0.000 1.279 58 A HN 0.516 nan 8.150 nan 0.000 0.423 59 M N 1.027 120.643 119.600 0.027 0.000 2.383 59 M HA 0.624 5.106 4.480 0.004 0.000 0.325 59 M C -1.276 175.015 176.300 -0.015 0.000 1.092 59 M CA -0.848 54.463 55.300 0.019 0.000 0.961 59 M CB 1.982 34.591 32.600 0.015 0.000 1.672 59 M HN 0.379 nan 8.290 nan 0.000 0.438 60 V N 1.597 121.484 119.914 -0.046 0.000 2.623 60 V HA 0.780 4.902 4.120 0.004 0.000 0.304 60 V C -0.481 175.464 176.094 -0.249 0.000 1.054 60 V CA -0.844 61.337 62.300 -0.198 0.000 0.882 60 V CB 1.566 33.189 31.823 -0.333 0.000 1.002 60 V HN 0.989 nan 8.190 nan 0.000 0.424 61 A N 4.022 126.651 122.820 -0.319 0.000 2.320 61 A HA 1.009 5.332 4.320 0.004 0.000 0.334 61 A C -1.138 176.150 177.584 -0.494 0.000 1.147 61 A CA -0.324 51.581 52.037 -0.221 0.000 0.820 61 A CB 1.057 20.000 19.000 -0.094 0.000 1.218 61 A HN 0.598 nan 8.150 nan 0.000 0.482 62 F N -0.818 119.082 119.950 -0.084 0.000 2.671 62 F HA 0.436 4.965 4.527 0.004 0.000 0.373 62 F C 1.458 177.236 175.800 -0.036 0.000 1.122 62 F CA -0.582 57.379 58.000 -0.066 0.000 1.082 62 F CB 0.975 39.942 39.000 -0.055 0.000 1.399 62 F HN 0.608 nan 8.300 nan 0.000 0.509 63 E N -0.014 120.300 120.200 0.191 0.000 2.285 63 E HA 0.016 4.368 4.350 0.004 0.000 0.194 63 E C 0.274 176.922 176.600 0.080 0.000 0.997 63 E CA 0.758 57.214 56.400 0.092 0.000 0.845 63 E CB 0.006 29.746 29.700 0.067 0.000 0.782 63 E HN 0.506 nan 8.360 nan 0.000 0.491 64 S N -1.010 114.750 115.700 0.101 0.000 2.720 64 S HA 0.470 4.943 4.470 0.004 0.000 0.287 64 S C 0.483 175.111 174.600 0.046 0.000 1.168 64 S CA -0.898 57.334 58.200 0.053 0.000 0.832 64 S CB 2.615 65.829 63.200 0.024 0.000 1.166 64 S HN -0.023 nan 8.310 nan 0.000 0.493 65 R N -0.208 120.302 120.500 0.018 0.000 2.161 65 R HA 0.073 4.415 4.340 0.004 0.000 0.213 65 R C 0.382 176.664 176.300 -0.030 0.000 1.055 65 R CA 1.085 57.187 56.100 0.003 0.000 0.996 65 R CB -0.310 29.994 30.300 0.005 0.000 0.901 65 R HN 0.707 nan 8.270 nan 0.000 0.456 66 D N 0.398 120.779 120.400 -0.031 0.000 2.317 66 D HA -0.083 4.559 4.640 0.004 0.000 0.211 66 D C 1.200 177.451 176.300 -0.082 0.000 0.966 66 D CA 0.636 54.608 54.000 -0.047 0.000 0.876 66 D CB 0.296 41.075 40.800 -0.034 0.000 0.927 66 D HN 0.214 nan 8.370 nan 0.000 0.519 67 E N 0.452 120.590 120.200 -0.103 0.000 2.318 67 E HA 0.073 4.425 4.350 0.004 0.000 0.193 67 E C 1.849 178.134 176.600 -0.525 0.000 0.998 67 E CA 0.099 56.387 56.400 -0.187 0.000 0.859 67 E CB 0.316 29.979 29.700 -0.061 0.000 0.812 67 E HN 0.154 nan 8.360 nan 0.000 0.492 68 A N 0.352 122.905 122.820 -0.444 0.000 1.935 68 A HA -0.046 4.277 4.320 0.004 0.000 0.214 68 A C 2.328 179.739 177.584 -0.288 0.000 1.178 68 A CA 1.406 53.111 52.037 -0.554 0.000 0.640 68 A CB -0.520 18.413 19.000 -0.112 0.000 0.825 68 A HN 0.154 nan 8.150 nan 0.000 0.447 69 T N 0.514 114.976 114.554 -0.153 0.000 2.821 69 T HA 0.001 4.353 4.350 0.004 0.000 0.267 69 T C 2.146 176.808 174.700 -0.064 0.000 1.046 69 T CA 1.417 63.471 62.100 -0.077 0.000 1.139 69 T CB -0.332 68.508 68.868 -0.045 0.000 0.871 69 T HN 0.539 nan 8.240 nan 0.000 0.454 70 A N 1.181 123.957 122.820 -0.073 0.000 1.969 70 A HA 0.295 4.618 4.320 0.004 0.000 0.218 70 A C 2.561 180.199 177.584 0.090 0.000 1.169 70 A CA 1.548 53.595 52.037 0.016 0.000 0.635 70 A CB -0.857 18.157 19.000 0.022 0.000 0.810 70 A HN 0.496 nan 8.150 nan 0.000 0.445 71 A N -0.353 122.434 122.820 -0.055 0.000 1.854 71 A HA 0.056 4.379 4.320 0.004 0.000 0.214 71 A C 2.180 179.746 177.584 -0.031 0.000 1.192 71 A CA 1.588 53.540 52.037 -0.142 0.000 0.611 71 A CB -1.081 17.743 19.000 -0.293 0.000 0.832 71 A HN 0.383 nan 8.150 nan 0.000 0.442 72 V N 0.553 120.466 119.914 -0.003 0.000 2.250 72 V HA -0.352 3.770 4.120 0.004 0.000 0.250 72 V C 2.452 178.567 176.094 0.035 0.000 1.060 72 V CA 2.411 64.739 62.300 0.046 0.000 1.030 72 V CB -0.891 30.951 31.823 0.031 0.000 0.643 72 V HN 0.570 nan 8.190 nan 0.000 0.445 73 I N 0.099 120.681 120.570 0.020 0.000 2.142 73 I HA -0.217 3.956 4.170 0.004 0.000 0.240 73 I C 2.266 178.400 176.117 0.028 0.000 1.078 73 I CA 1.841 63.155 61.300 0.023 0.000 1.343 73 I CB -0.547 37.464 38.000 0.019 0.000 1.046 73 I HN 0.307 nan 8.210 nan 0.000 0.405 74 D N 0.696 121.118 120.400 0.036 0.000 2.117 74 D HA -0.063 4.580 4.640 0.004 0.000 0.198 74 D C 1.992 178.283 176.300 -0.015 0.000 0.982 74 D CA 1.314 55.339 54.000 0.042 0.000 0.828 74 D CB -0.090 40.797 40.800 0.144 0.000 0.967 74 D HN 0.293 nan 8.370 nan 0.000 0.464 75 L N -0.088 121.095 121.223 -0.066 0.000 2.640 75 L HA 0.173 4.515 4.340 0.004 0.000 0.230 75 L C 0.536 177.450 176.870 0.073 0.000 1.123 75 L CA -0.466 54.317 54.840 -0.095 0.000 0.900 75 L CB -0.271 41.566 42.059 -0.369 0.000 1.146 75 L HN -0.114 nan 8.230 nan 0.000 0.484 76 N N 0.956 119.697 118.700 0.068 0.000 2.454 76 N HA -0.081 4.661 4.740 0.004 0.000 0.254 76 N C 0.316 175.869 175.510 0.072 0.000 1.228 76 N CA 0.827 53.926 53.050 0.082 0.000 0.900 76 N CB 0.345 38.865 38.487 0.056 0.000 1.089 76 N HN 0.105 nan 8.380 nan 0.000 0.449 77 D N -0.769 119.670 120.400 0.066 0.000 2.911 77 D HA -0.185 4.458 4.640 0.004 0.000 0.199 77 D C -0.430 175.905 176.300 0.060 0.000 1.041 77 D CA 0.841 54.868 54.000 0.045 0.000 1.013 77 D CB -0.584 40.236 40.800 0.033 0.000 1.093 77 D HN 0.569 nan 8.370 nan 0.000 0.431 78 R N 0.766 121.339 120.500 0.121 0.000 2.679 78 R HA 0.406 4.749 4.340 0.004 0.000 0.269 78 R C -2.066 174.321 176.300 0.145 0.000 1.076 78 R CA -0.841 55.363 56.100 0.173 0.000 1.160 78 R CB 0.041 30.500 30.300 0.265 0.000 1.054 78 R HN 0.177 nan 8.270 nan 0.000 0.507 79 P HA 0.412 nan 4.420 nan 0.000 0.293 79 P C -0.620 176.667 177.300 -0.022 0.000 1.291 79 P CA -0.466 62.643 63.100 0.015 0.000 0.867 79 P CB 1.320 33.033 31.700 0.022 0.000 1.074 80 I N 1.744 122.209 120.570 -0.175 0.000 2.437 80 I HA 0.357 4.530 4.170 0.004 0.000 0.279 80 I C 1.256 177.318 176.117 -0.092 0.000 1.028 80 I CA -0.147 61.038 61.300 -0.192 0.000 1.142 80 I CB 0.855 38.637 38.000 -0.364 0.000 1.266 80 I HN 0.697 nan 8.210 nan 0.000 0.461 81 G N 5.344 114.123 108.800 -0.036 0.000 2.601 81 G HA2 -0.395 3.567 3.960 0.004 0.000 0.306 81 G HA3 -0.395 3.567 3.960 0.004 0.000 0.306 81 G C 0.873 175.762 174.900 -0.018 0.000 1.172 81 G CA 0.807 45.893 45.100 -0.024 0.000 0.966 81 G HN 0.686 nan 8.290 nan 0.000 0.542 82 S N 0.286 115.974 115.700 -0.020 0.000 2.499 82 S HA 0.310 4.782 4.470 0.004 0.000 0.225 82 S C 1.105 175.692 174.600 -0.022 0.000 1.050 82 S CA 0.648 58.840 58.200 -0.013 0.000 0.928 82 S CB 0.225 63.423 63.200 -0.003 0.000 0.803 82 S HN 0.716 nan 8.310 nan 0.000 0.506 83 R N 2.290 122.767 120.500 -0.038 0.000 2.347 83 R HA 0.296 4.638 4.340 0.004 0.000 0.304 83 R C -0.661 175.597 176.300 -0.070 0.000 1.072 83 R CA 0.018 56.089 56.100 -0.049 0.000 0.980 83 R CB 0.567 30.834 30.300 -0.056 0.000 0.986 83 R HN 0.360 nan 8.270 nan 0.000 0.448 84 K N 2.527 122.899 120.400 -0.046 0.000 2.316 84 K HA 0.146 4.468 4.320 0.004 0.000 0.289 84 K C -0.059 176.506 176.600 -0.058 0.000 1.070 84 K CA -0.261 56.003 56.287 -0.038 0.000 0.928 84 K CB 1.180 33.674 32.500 -0.010 0.000 1.039 84 K HN 0.221 nan 8.250 nan 0.000 0.480 85 V N 3.532 123.386 119.914 -0.099 0.000 2.834 85 V HA 0.111 4.234 4.120 0.004 0.000 0.301 85 V C -0.040 176.034 176.094 -0.034 0.000 1.066 85 V CA -0.195 62.032 62.300 -0.121 0.000 1.052 85 V CB 1.334 32.966 31.823 -0.319 0.000 1.021 85 V HN 0.582 nan 8.190 nan 0.000 0.480 86 K N 3.961 124.351 120.400 -0.017 0.000 2.292 86 K HA 0.684 5.006 4.320 0.004 0.000 0.257 86 K C -1.177 175.452 176.600 0.048 0.000 0.940 86 K CA -0.147 56.151 56.287 0.020 0.000 0.811 86 K CB 1.426 33.933 32.500 0.011 0.000 1.120 86 K HN 0.471 nan 8.250 nan 0.000 0.428 87 L N 1.824 123.092 121.223 0.076 0.000 2.346 87 L HA 0.678 5.020 4.340 0.004 0.000 0.274 87 L C -0.135 176.783 176.870 0.079 0.000 1.007 87 L CA -0.698 54.208 54.840 0.109 0.000 0.818 87 L CB 1.996 44.154 42.059 0.165 0.000 1.284 87 L HN 0.824 nan 8.230 nan 0.000 0.424 88 S N 0.383 116.131 115.700 0.079 0.000 2.705 88 S HA 0.961 5.433 4.470 0.004 0.000 0.280 88 S C -0.254 174.381 174.600 0.057 0.000 1.174 88 S CA -0.254 57.980 58.200 0.056 0.000 0.823 88 S CB 1.796 65.022 63.200 0.042 0.000 1.162 88 S HN 1.319 nan 8.310 nan 0.000 0.487 89 G N 0.702 109.526 108.800 0.041 0.000 2.796 89 G HA2 0.071 4.034 3.960 0.004 0.000 0.571 89 G HA3 0.071 4.034 3.960 0.004 0.000 0.571 89 G C -3.144 171.775 174.900 0.031 0.000 1.370 89 G CA -0.325 44.798 45.100 0.038 0.000 0.856 89 G HN 0.825 nan 8.290 nan 0.000 0.538 90 P HA 0.000 nan 4.420 nan 0.000 0.216 90 P CA 0.000 63.118 63.100 0.030 0.000 0.800 90 P CB 0.000 31.721 31.700 0.035 0.000 0.726