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 3ofa_1_N DATA FIRST_RESID 1 DATA SEQUENCE AKQSMKAREV KRVALADKYF AKRAELKAII SDVNAXXXXR WNAVLKLQTL DATA SEQUENCE PRDSSPSRQR NRCRQTGRPH GFLRKFGLSR IKVREAAMRG EIPGLKKASW 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.593 177.584 0.015 0.000 1.274 1 A CA 0.000 52.050 52.037 0.021 0.000 0.836 1 A CB 0.000 19.016 19.000 0.027 0.000 0.831 2 K N 0.074 120.482 120.400 0.012 0.000 6.281 2 K HA -0.206 4.114 4.320 -0.000 0.000 0.629 2 K C 0.859 177.463 176.600 0.006 0.000 1.517 2 K CA 0.824 57.116 56.287 0.008 0.000 1.607 2 K CB -0.455 32.050 32.500 0.008 0.000 1.837 2 K HN 0.767 nan 8.250 nan 0.000 0.354 3 Q N 1.386 121.190 119.800 0.007 0.000 2.103 3 Q HA -0.265 4.075 4.340 -0.000 0.000 0.213 3 Q C 1.786 177.788 176.000 0.003 0.000 1.008 3 Q CA 2.824 58.631 55.803 0.006 0.000 0.879 3 Q CB -0.293 28.448 28.738 0.006 0.000 0.946 3 Q HN 0.642 nan 8.270 nan 0.000 0.413 4 S N -1.518 114.183 115.700 0.002 0.000 2.359 4 S HA -0.150 4.320 4.470 -0.000 0.000 0.224 4 S C 1.701 176.299 174.600 -0.003 0.000 1.035 4 S CA 1.526 59.725 58.200 -0.000 0.000 1.018 4 S CB -0.175 63.025 63.200 -0.001 0.000 0.876 4 S HN 0.422 nan 8.310 nan 0.000 0.448 5 M N 0.863 120.461 119.600 -0.003 0.000 2.549 5 M HA 0.027 4.507 4.480 -0.000 0.000 0.260 5 M C 1.900 178.195 176.300 -0.009 0.000 1.076 5 M CA 1.088 56.384 55.300 -0.007 0.000 1.090 5 M CB -0.822 31.776 32.600 -0.004 0.000 1.418 5 M HN 0.392 nan 8.290 nan 0.000 0.486 6 K N 0.356 120.753 120.400 -0.005 0.000 2.056 6 K HA 0.096 4.416 4.320 -0.000 0.000 0.205 6 K C 2.001 178.597 176.600 -0.007 0.000 1.035 6 K CA 1.040 57.324 56.287 -0.005 0.000 0.955 6 K CB -0.061 32.440 32.500 0.003 0.000 0.769 6 K HN 0.104 nan 8.250 nan 0.000 0.447 7 A N 1.609 124.427 122.820 -0.004 0.000 1.986 7 A HA -0.209 4.111 4.320 -0.000 0.000 0.220 7 A C 2.030 179.609 177.584 -0.008 0.000 1.171 7 A CA 1.610 53.645 52.037 -0.003 0.000 0.640 7 A CB -0.618 18.382 19.000 -0.000 0.000 0.811 7 A HN 0.356 nan 8.150 nan 0.000 0.451 8 R N -0.952 119.541 120.500 -0.012 0.000 2.119 8 R HA -0.240 4.100 4.340 -0.000 0.000 0.246 8 R C 2.183 178.468 176.300 -0.024 0.000 1.146 8 R CA 1.935 58.025 56.100 -0.017 0.000 0.962 8 R CB -0.263 30.026 30.300 -0.020 0.000 0.863 8 R HN 0.694 nan 8.270 nan 0.000 0.442 9 E N -0.088 120.095 120.200 -0.028 0.000 2.274 9 E HA -0.087 4.263 4.350 -0.000 0.000 0.194 9 E C 1.669 178.251 176.600 -0.030 0.000 0.996 9 E CA 0.530 56.907 56.400 -0.039 0.000 0.840 9 E CB 0.288 29.959 29.700 -0.048 0.000 0.772 9 E HN 0.088 nan 8.360 nan 0.000 0.491 10 V N 0.717 120.621 119.914 -0.018 0.000 2.453 10 V HA -0.173 3.947 4.120 -0.000 0.000 0.247 10 V C 2.321 178.412 176.094 -0.005 0.000 1.048 10 V CA 1.834 64.129 62.300 -0.009 0.000 1.049 10 V CB -0.395 31.427 31.823 -0.002 0.000 0.672 10 V HN 0.223 nan 8.190 nan 0.000 0.457 11 K N -0.046 120.350 120.400 -0.006 0.000 2.217 11 K HA -0.089 4.231 4.320 -0.000 0.000 0.202 11 K C 2.357 178.953 176.600 -0.006 0.000 1.051 11 K CA 0.897 57.184 56.287 0.000 0.000 0.952 11 K CB 0.023 32.523 32.500 -0.000 0.000 0.736 11 K HN 0.371 nan 8.250 nan 0.000 0.453 12 R N -0.156 120.330 120.500 -0.023 0.000 2.075 12 R HA -0.029 4.311 4.340 -0.000 0.000 0.226 12 R C 2.220 178.497 176.300 -0.038 0.000 1.114 12 R CA 0.916 56.991 56.100 -0.042 0.000 0.972 12 R CB -0.195 30.069 30.300 -0.059 0.000 0.869 12 R HN 0.019 nan 8.270 nan 0.000 0.437 13 V N 1.241 121.138 119.914 -0.028 0.000 2.515 13 V HA -0.220 3.900 4.120 -0.000 0.000 0.250 13 V C 2.304 178.400 176.094 0.004 0.000 1.058 13 V CA 1.805 64.095 62.300 -0.017 0.000 1.064 13 V CB -0.384 31.430 31.823 -0.014 0.000 0.675 13 V HN 0.379 nan 8.190 nan 0.000 0.461 14 A N -0.028 122.798 122.820 0.010 0.000 1.824 14 A HA -0.170 4.150 4.320 -0.000 0.000 0.215 14 A C 2.128 179.743 177.584 0.052 0.000 1.209 14 A CA 1.908 53.961 52.037 0.027 0.000 0.614 14 A CB -0.776 18.240 19.000 0.026 0.000 0.852 14 A HN 0.433 nan 8.150 nan 0.000 0.447 15 L N -0.399 120.861 121.223 0.062 0.000 2.089 15 L HA -0.280 4.060 4.340 -0.000 0.000 0.213 15 L C 2.972 179.921 176.870 0.131 0.000 1.079 15 L CA 1.197 56.111 54.840 0.123 0.000 0.758 15 L CB -0.594 41.509 42.059 0.073 0.000 0.891 15 L HN 0.477 nan 8.230 nan 0.000 0.433 16 A N 0.465 123.310 122.820 0.042 0.000 2.139 16 A HA -0.259 4.061 4.320 -0.000 0.000 0.221 16 A C 1.634 179.299 177.584 0.134 0.000 1.159 16 A CA 2.309 54.364 52.037 0.029 0.000 0.662 16 A CB -0.589 18.395 19.000 -0.027 0.000 0.796 16 A HN 0.717 nan 8.150 nan 0.000 0.463 17 D N -2.043 118.428 120.400 0.118 0.000 2.469 17 D HA 0.038 4.678 4.640 -0.000 0.000 0.240 17 D C 1.540 177.893 176.300 0.087 0.000 1.087 17 D CA 0.440 54.504 54.000 0.107 0.000 0.876 17 D CB -0.353 40.483 40.800 0.061 0.000 1.160 17 D HN 0.354 nan 8.370 nan 0.000 0.497 18 K N -0.013 120.436 120.400 0.082 0.000 2.020 18 K HA -0.183 4.137 4.320 -0.000 0.000 0.212 18 K C 1.322 177.862 176.600 -0.100 0.000 1.050 18 K CA 1.625 57.900 56.287 -0.020 0.000 0.929 18 K CB -0.379 32.126 32.500 0.009 0.000 0.714 18 K HN 0.223 nan 8.250 nan 0.000 0.443 19 Y N -0.388 119.976 120.300 0.106 0.000 2.269 19 Y HA 0.112 4.662 4.550 -0.000 0.000 0.279 19 Y C 1.182 177.182 175.900 0.168 0.000 1.118 19 Y CA -0.258 57.923 58.100 0.135 0.000 1.145 19 Y CB -0.601 37.974 38.460 0.192 0.000 1.081 19 Y HN -0.186 nan 8.280 nan 0.000 0.501 20 F N -0.025 120.037 119.950 0.186 0.000 2.633 20 F HA 0.161 4.688 4.527 -0.000 0.000 0.338 20 F C 1.406 177.241 175.800 0.057 0.000 1.206 20 F CA 0.750 58.808 58.000 0.096 0.000 1.378 20 F CB -0.033 39.007 39.000 0.066 0.000 1.116 20 F HN 0.367 nan 8.300 nan 0.000 0.615 21 A N -0.202 122.691 122.820 0.120 0.000 2.066 21 A HA -0.440 3.880 4.320 -0.000 0.000 0.231 21 A C 1.641 179.229 177.584 0.007 0.000 0.465 21 A CA 2.123 54.193 52.037 0.054 0.000 1.110 21 A CB -1.883 17.165 19.000 0.081 0.000 1.434 21 A HN 0.712 nan 8.150 nan 0.000 0.706 22 K N -0.323 120.090 120.400 0.022 0.000 2.401 22 K HA 0.259 4.579 4.320 -0.000 0.000 0.176 22 K C 1.717 178.298 176.600 -0.033 0.000 1.109 22 K CA 1.333 57.616 56.287 -0.006 0.000 1.146 22 K CB -0.507 31.987 32.500 -0.010 0.000 1.600 22 K HN 0.401 nan 8.250 nan 0.000 0.474 23 R N -0.309 120.181 120.500 -0.016 0.000 2.139 23 R HA -0.099 4.241 4.340 -0.000 0.000 0.243 23 R C 2.114 178.359 176.300 -0.091 0.000 1.145 23 R CA 1.397 57.486 56.100 -0.019 0.000 0.976 23 R CB -0.572 29.757 30.300 0.049 0.000 0.866 23 R HN 0.538 nan 8.270 nan 0.000 0.449 24 A N 1.685 124.378 122.820 -0.211 0.000 2.019 24 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 24 A C 1.920 179.296 177.584 -0.347 0.000 1.164 24 A CA 1.624 53.354 52.037 -0.512 0.000 0.644 24 A CB -0.513 17.618 19.000 -1.449 0.000 0.805 24 A HN 0.605 nan 8.150 nan 0.000 0.449 25 E N 0.028 120.104 120.200 -0.205 0.000 2.136 25 E HA -0.215 4.135 4.350 -0.000 0.000 0.202 25 E C 0.033 176.578 176.600 -0.090 0.000 1.019 25 E CA 1.127 57.456 56.400 -0.117 0.000 0.819 25 E CB -0.716 28.945 29.700 -0.065 0.000 0.739 25 E HN 0.465 nan 8.360 nan 0.000 0.458 26 L N 1.973 123.148 121.223 -0.081 0.000 2.382 26 L HA 0.100 4.440 4.340 -0.000 0.000 0.259 26 L C 0.492 177.336 176.870 -0.044 0.000 1.291 26 L CA 0.694 55.509 54.840 -0.042 0.000 1.176 26 L CB 0.093 42.139 42.059 -0.021 0.000 1.373 26 L HN 0.340 nan 8.230 nan 0.000 0.426 27 K N -0.386 119.989 120.400 -0.040 0.000 2.183 27 K HA 0.221 4.541 4.320 -0.000 0.000 0.145 27 K C 1.122 177.711 176.600 -0.019 0.000 2.020 27 K CA 0.427 56.695 56.287 -0.030 0.000 1.116 27 K CB -0.510 31.951 32.500 -0.064 0.000 2.056 27 K HN 0.020 nan 8.250 nan 0.000 0.480 28 A N 1.987 124.793 122.820 -0.024 0.000 1.825 28 A HA 0.145 4.464 4.320 -0.000 0.000 0.214 28 A C 2.113 179.699 177.584 0.004 0.000 1.206 28 A CA 1.826 53.857 52.037 -0.010 0.000 0.609 28 A CB -0.794 18.198 19.000 -0.013 0.000 0.851 28 A HN 0.248 nan 8.150 nan 0.000 0.445 29 I N -0.808 119.768 120.570 0.011 0.000 2.163 29 I HA -0.218 3.952 4.170 -0.000 0.000 0.240 29 I C 2.312 178.459 176.117 0.051 0.000 1.081 29 I CA 1.166 62.483 61.300 0.029 0.000 1.353 29 I CB -0.474 37.545 38.000 0.031 0.000 1.054 29 I HN 0.221 nan 8.210 nan 0.000 0.407 30 I N 0.688 121.293 120.570 0.059 0.000 2.143 30 I HA -0.318 3.852 4.170 -0.000 0.000 0.245 30 I C 1.426 177.581 176.117 0.064 0.000 1.068 30 I CA 1.688 63.048 61.300 0.100 0.000 1.326 30 I CB -0.407 37.641 38.000 0.080 0.000 1.028 30 I HN 0.068 nan 8.210 nan 0.000 0.412 31 S N -0.011 115.700 115.700 0.019 0.000 2.460 31 S HA 0.395 4.865 4.470 -0.000 0.000 0.211 31 S C -0.541 174.047 174.600 -0.020 0.000 1.312 31 S CA -0.476 57.715 58.200 -0.015 0.000 1.256 31 S CB 0.101 63.292 63.200 -0.015 0.000 1.086 31 S HN 0.389 nan 8.310 nan 0.000 0.507 32 D N -0.672 119.718 120.400 -0.017 0.000 2.694 32 D HA 0.128 4.768 4.640 -0.000 0.000 0.260 32 D C -0.628 175.665 176.300 -0.013 0.000 1.250 32 D CA -0.630 53.359 54.000 -0.017 0.000 0.763 32 D CB 1.108 41.905 40.800 -0.006 0.000 1.311 32 D HN -0.078 nan 8.370 nan 0.000 0.420 33 V N 3.302 123.206 119.914 -0.016 0.000 3.056 33 V HA -0.047 4.073 4.120 -0.000 0.000 0.256 33 V C 0.426 176.527 176.094 0.011 0.000 0.952 33 V CA 1.147 63.440 62.300 -0.011 0.000 1.141 33 V CB -1.025 30.794 31.823 -0.007 0.000 0.814 33 V HN 0.483 nan 8.190 nan 0.000 0.463 34 N N 1.967 120.678 118.700 0.018 0.000 2.301 34 N HA 0.309 5.049 4.740 -0.000 0.000 0.247 34 N C 0.365 175.936 175.510 0.103 0.000 1.347 34 N CA 0.387 53.481 53.050 0.073 0.000 0.844 34 N CB 1.441 39.998 38.487 0.118 0.000 1.332 34 N HN 0.672 nan 8.380 nan 0.000 0.494 41 W N 4.972 126.270 121.300 -0.003 0.000 2.873 41 W HA 0.049 4.709 4.660 -0.000 0.000 0.393 41 W C 0.614 177.132 176.519 -0.003 0.000 1.283 41 W CA -0.327 57.017 57.345 -0.003 0.000 1.348 41 W CB -0.266 29.192 29.460 -0.004 0.000 1.475 41 W HN 0.631 nan 8.180 nan 0.000 0.572 42 N N 3.692 122.427 118.700 0.058 0.000 2.289 42 N HA -0.220 4.520 4.740 -0.000 0.000 0.184 42 N C 1.819 177.355 175.510 0.043 0.000 1.016 42 N CA 1.582 54.633 53.050 0.002 0.000 0.872 42 N CB -0.207 38.281 38.487 0.003 0.000 0.973 42 N HN 0.559 nan 8.380 nan 0.000 0.433 43 A N 0.003 122.883 122.820 0.101 0.000 2.292 43 A HA -0.033 4.287 4.320 -0.000 0.000 0.209 43 A C 1.923 179.561 177.584 0.089 0.000 1.209 43 A CA 1.207 53.297 52.037 0.089 0.000 0.746 43 A CB -0.981 18.078 19.000 0.099 0.000 0.764 43 A HN 0.270 nan 8.150 nan 0.000 0.492 44 V N -2.455 117.512 119.914 0.089 0.000 2.267 44 V HA -0.026 4.094 4.120 -0.000 0.000 0.228 44 V C 1.571 177.684 176.094 0.032 0.000 1.040 44 V CA 0.848 63.192 62.300 0.074 0.000 1.010 44 V CB -1.202 30.645 31.823 0.040 0.000 0.649 44 V HN 0.363 nan 8.190 nan 0.000 0.464 45 L N 1.119 122.346 121.223 0.006 0.000 2.436 45 L HA 0.308 4.647 4.340 -0.000 0.000 0.244 45 L C 0.720 177.595 176.870 0.009 0.000 1.396 45 L CA 0.707 55.549 54.840 0.004 0.000 1.217 45 L CB -1.374 40.680 42.059 -0.009 0.000 1.420 45 L HN 0.452 nan 8.230 nan 0.000 0.434 46 K N 1.033 121.444 120.400 0.018 0.000 3.080 46 K HA 0.140 4.460 4.320 -0.000 0.000 0.200 46 K C 1.148 177.761 176.600 0.022 0.000 1.741 46 K CA 0.238 56.537 56.287 0.019 0.000 1.386 46 K CB -0.402 32.112 32.500 0.023 0.000 2.059 46 K HN 0.403 nan 8.250 nan 0.000 0.612 47 L N 2.638 123.878 121.223 0.028 0.000 2.642 47 L HA -0.052 4.288 4.340 -0.000 0.000 0.236 47 L C 0.686 177.571 176.870 0.024 0.000 1.169 47 L CA 0.894 55.750 54.840 0.027 0.000 0.851 47 L CB 0.025 42.104 42.059 0.033 0.000 0.968 47 L HN 0.094 nan 8.230 nan 0.000 0.453 48 Q N 1.030 120.845 119.800 0.025 0.000 3.107 48 Q HA 0.029 4.369 4.340 -0.000 0.000 0.268 48 Q C -0.181 175.839 176.000 0.032 0.000 1.382 48 Q CA 0.428 56.253 55.803 0.037 0.000 0.927 48 Q CB -0.693 28.071 28.738 0.043 0.000 1.755 48 Q HN 0.362 nan 8.270 nan 0.000 0.545 49 T N -0.493 114.071 114.554 0.017 0.000 3.839 49 T HA 0.447 4.797 4.350 -0.000 0.000 0.230 49 T C -0.271 174.407 174.700 -0.037 0.000 1.095 49 T CA -0.549 61.549 62.100 -0.004 0.000 1.470 49 T CB -0.486 68.381 68.868 -0.003 0.000 0.881 49 T HN 0.210 nan 8.240 nan 0.000 0.637 50 L N 1.257 122.448 121.223 -0.054 0.000 2.325 50 L HA 0.507 4.847 4.340 -0.000 0.000 0.278 50 L C -1.317 175.419 176.870 -0.224 0.000 1.023 50 L CA -2.607 52.119 54.840 -0.190 0.000 0.811 50 L CB 1.378 43.308 42.059 -0.215 0.000 1.249 50 L HN -0.009 nan 8.230 nan 0.000 0.431 51 P HA -0.345 nan 4.420 nan 0.000 0.228 51 P C 0.779 178.003 177.300 -0.126 0.000 0.798 51 P CA 2.062 65.043 63.100 -0.199 0.000 1.070 51 P CB 0.074 31.639 31.700 -0.226 0.000 0.714 52 R N -4.416 116.006 120.500 -0.131 0.000 1.520 52 R HA -0.067 4.273 4.340 -0.000 0.000 0.042 52 R C 0.516 176.735 176.300 -0.136 0.000 0.819 52 R CA 1.310 57.346 56.100 -0.107 0.000 3.528 52 R CB -1.841 28.413 30.300 -0.076 0.000 0.708 52 R HN 0.058 nan 8.270 nan 0.000 0.583 53 D N 0.725 121.054 120.400 -0.118 0.000 2.392 53 D HA 0.059 4.699 4.640 -0.000 0.000 0.228 53 D C 0.028 176.231 176.300 -0.161 0.000 1.003 53 D CA 1.139 55.067 54.000 -0.120 0.000 0.917 53 D CB 0.188 40.943 40.800 -0.077 0.000 0.890 53 D HN 0.195 nan 8.370 nan 0.000 0.532 54 S N 0.248 115.829 115.700 -0.200 0.000 3.919 54 S HA 0.361 4.831 4.470 -0.000 0.000 0.245 54 S C -0.381 173.778 174.600 -0.734 0.000 1.344 54 S CA -0.342 57.712 58.200 -0.244 0.000 0.896 54 S CB -0.572 62.562 63.200 -0.110 0.000 1.557 54 S HN 0.036 nan 8.310 nan 0.000 0.468 55 S N 3.955 119.246 115.700 -0.681 0.000 2.604 55 S HA 0.382 4.852 4.470 -0.000 0.000 0.296 55 S C -2.454 171.908 174.600 -0.397 0.000 1.097 55 S CA -0.882 56.746 58.200 -0.954 0.000 0.883 55 S CB 1.203 63.892 63.200 -0.853 0.000 1.081 55 S HN 0.344 nan 8.310 nan 0.000 0.448 56 P HA -0.078 nan 4.420 nan 0.000 0.215 56 P C 1.150 178.392 177.300 -0.097 0.000 1.153 56 P CA 1.561 64.603 63.100 -0.097 0.000 0.853 56 P CB -0.360 31.336 31.700 -0.006 0.000 0.788 57 S N -1.103 114.537 115.700 -0.100 0.000 2.727 57 S HA 0.043 4.513 4.470 -0.000 0.000 0.226 57 S C 1.750 176.291 174.600 -0.098 0.000 0.963 57 S CA 0.226 58.380 58.200 -0.078 0.000 0.950 57 S CB -0.627 62.544 63.200 -0.049 0.000 0.779 57 S HN 0.072 nan 8.310 nan 0.000 0.532 58 R N 0.187 120.609 120.500 -0.129 0.000 2.404 58 R HA 0.338 4.678 4.340 -0.000 0.000 0.237 58 R C 0.252 176.488 176.300 -0.107 0.000 0.907 58 R CA 0.040 56.068 56.100 -0.121 0.000 1.063 58 R CB 0.260 30.470 30.300 -0.151 0.000 1.134 58 R HN 0.347 nan 8.270 nan 0.000 0.529 59 Q N -0.532 119.204 119.800 -0.107 0.000 2.312 59 Q HA 0.171 4.511 4.340 -0.000 0.000 0.236 59 Q C 0.497 176.425 176.000 -0.119 0.000 0.965 59 Q CA -0.075 55.666 55.803 -0.104 0.000 0.894 59 Q CB 1.496 30.176 28.738 -0.097 0.000 1.225 59 Q HN -0.085 nan 8.270 nan 0.000 0.478 60 R N 1.268 121.682 120.500 -0.143 0.000 2.009 60 R HA 0.265 4.605 4.340 -0.000 0.000 0.206 60 R C -0.663 175.472 176.300 -0.276 0.000 1.356 60 R CA 0.867 56.859 56.100 -0.179 0.000 1.088 60 R CB 0.332 30.534 30.300 -0.163 0.000 0.959 60 R HN 0.873 nan 8.270 nan 0.000 0.469 61 N N -0.339 118.142 118.700 -0.366 0.000 4.613 61 N HA -0.077 4.663 4.740 -0.000 0.000 0.282 61 N C -1.691 173.362 175.510 -0.762 0.000 0.993 61 N CA -0.081 52.525 53.050 -0.739 0.000 0.994 61 N CB -0.073 37.847 38.487 -0.944 0.000 1.539 61 N HN 0.179 nan 8.380 nan 0.000 0.623 62 R N 1.437 121.656 120.500 -0.468 0.000 2.437 62 R HA 0.376 4.716 4.340 -0.000 0.000 0.310 62 R C 0.091 176.474 176.300 0.138 0.000 0.955 62 R CA -0.610 55.405 56.100 -0.142 0.000 0.851 62 R CB 1.684 31.948 30.300 -0.060 0.000 1.161 62 R HN 0.505 nan 8.270 nan 0.000 0.446 63 C N 4.320 123.840 119.300 0.367 0.000 1.537 63 C HA -0.098 4.362 4.460 -0.000 0.000 0.459 63 C C 2.093 177.218 174.990 0.225 0.000 1.461 63 C CA 0.162 59.398 59.018 0.364 0.000 1.623 63 C CB -0.821 27.044 27.740 0.210 0.000 3.004 63 C HN 0.924 nan 8.230 nan 0.000 0.599 64 R N 2.955 123.603 120.500 0.247 0.000 2.154 64 R HA -0.163 4.177 4.340 -0.000 0.000 0.248 64 R C 2.269 178.625 176.300 0.093 0.000 1.155 64 R CA 2.487 58.678 56.100 0.153 0.000 0.979 64 R CB -0.187 30.198 30.300 0.142 0.000 0.869 64 R HN 0.938 nan 8.270 nan 0.000 0.452 65 Q N -1.836 118.014 119.800 0.083 0.000 2.134 65 Q HA -0.018 4.322 4.340 -0.000 0.000 0.195 65 Q C 1.830 177.859 176.000 0.049 0.000 0.958 65 Q CA 1.682 57.518 55.803 0.054 0.000 0.840 65 Q CB 0.435 29.197 28.738 0.040 0.000 0.918 65 Q HN 0.577 nan 8.270 nan 0.000 0.467 66 T N -3.750 110.839 114.554 0.058 0.000 2.904 66 T HA 0.266 4.616 4.350 -0.000 0.000 0.243 66 T C 1.466 176.196 174.700 0.050 0.000 1.024 66 T CA 0.968 63.097 62.100 0.049 0.000 1.158 66 T CB 0.332 69.229 68.868 0.049 0.000 0.867 66 T HN 0.394 nan 8.240 nan 0.000 0.429 67 G N 1.017 109.856 108.800 0.066 0.000 2.624 67 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.190 67 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.190 67 G C 0.241 175.174 174.900 0.055 0.000 1.008 67 G CA -0.147 44.983 45.100 0.050 0.000 0.731 67 G HN 0.650 nan 8.290 nan 0.000 0.478 68 R N 2.279 122.824 120.500 0.075 0.000 2.501 68 R HA 0.125 4.465 4.340 -0.000 0.000 0.319 68 R C -1.286 175.076 176.300 0.103 0.000 0.913 68 R CA 0.180 56.336 56.100 0.092 0.000 1.104 68 R CB 0.548 30.910 30.300 0.102 0.000 0.901 68 R HN 0.183 nan 8.270 nan 0.000 0.407 69 P HA 0.032 nan 4.420 nan 0.000 0.257 69 P C -0.663 176.586 177.300 -0.084 0.000 1.281 69 P CA 0.500 63.579 63.100 -0.035 0.000 0.826 69 P CB 0.394 32.047 31.700 -0.078 0.000 1.237 70 H N -0.704 118.409 119.070 0.072 0.000 2.670 70 H HA 0.376 4.932 4.556 -0.000 0.000 0.361 70 H C 1.304 176.704 175.328 0.120 0.000 1.169 70 H CA 0.462 56.559 56.048 0.082 0.000 1.198 70 H CB 1.929 31.721 29.762 0.050 0.000 1.700 70 H HN 0.043 nan 8.280 nan 0.000 0.542 71 G N 2.073 111.026 108.800 0.255 0.000 2.189 71 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.267 71 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.267 71 G C 0.365 175.371 174.900 0.177 0.000 0.975 71 G CA 0.511 45.720 45.100 0.181 0.000 0.644 71 G HN 0.544 nan 8.290 nan 0.000 0.537 72 F N 0.064 120.046 119.950 0.055 0.000 2.628 72 F HA 0.516 5.043 4.527 -0.000 0.000 0.346 72 F C 0.638 176.480 175.800 0.069 0.000 1.188 72 F CA 0.464 58.494 58.000 0.050 0.000 1.376 72 F CB 0.316 39.327 39.000 0.018 0.000 1.104 72 F HN 0.112 nan 8.300 nan 0.000 0.616 73 L N 5.765 126.577 121.223 -0.685 0.000 2.464 73 L HA 0.349 4.689 4.340 -0.000 0.000 0.266 73 L C 0.692 177.251 176.870 -0.518 0.000 0.965 73 L CA -0.937 53.706 54.840 -0.329 0.000 0.833 73 L CB 2.034 44.082 42.059 -0.017 0.000 1.296 73 L HN 0.634 nan 8.230 nan 0.000 0.405 74 R N 1.042 121.453 120.500 -0.149 0.000 2.062 74 R HA -0.128 4.212 4.340 -0.000 0.000 0.231 74 R C 1.623 177.806 176.300 -0.196 0.000 1.136 74 R CA 1.035 57.103 56.100 -0.053 0.000 0.948 74 R CB -0.131 30.186 30.300 0.028 0.000 0.845 74 R HN 0.424 nan 8.270 nan 0.000 0.430 75 K N 0.543 120.734 120.400 -0.349 0.000 2.107 75 K HA -0.172 4.148 4.320 -0.000 0.000 0.211 75 K C 1.623 177.779 176.600 -0.740 0.000 1.049 75 K CA 1.846 57.727 56.287 -0.677 0.000 0.927 75 K CB -0.254 31.546 32.500 -1.166 0.000 0.714 75 K HN 0.183 nan 8.250 nan 0.000 0.452 76 F N -2.846 117.016 119.950 -0.146 0.000 2.680 76 F HA 0.317 4.844 4.527 -0.000 0.000 0.290 76 F C 1.414 177.117 175.800 -0.162 0.000 1.114 76 F CA 0.091 58.010 58.000 -0.135 0.000 1.333 76 F CB 0.281 39.199 39.000 -0.136 0.000 1.091 76 F HN 0.112 nan 8.300 nan 0.000 0.606 77 G N 1.816 110.515 108.800 -0.169 0.000 2.160 77 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.244 77 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.244 77 G C -0.323 174.494 174.900 -0.138 0.000 1.022 77 G CA 0.293 45.291 45.100 -0.169 0.000 0.741 77 G HN 0.293 nan 8.290 nan 0.000 0.508 78 L N -1.053 119.972 121.223 -0.330 0.000 2.301 78 L HA 0.767 5.107 4.340 -0.000 0.000 0.249 78 L C 0.342 177.115 176.870 -0.161 0.000 1.069 78 L CA -1.179 53.599 54.840 -0.103 0.000 0.865 78 L CB 1.874 43.911 42.059 -0.036 0.000 1.467 78 L HN 0.061 nan 8.230 nan 0.000 0.419 79 S N -0.508 115.198 115.700 0.009 0.000 2.541 79 S HA 0.236 4.706 4.470 -0.000 0.000 0.283 79 S C 0.859 175.453 174.600 -0.010 0.000 1.196 79 S CA -0.713 57.512 58.200 0.041 0.000 1.062 79 S CB 1.604 64.874 63.200 0.116 0.000 1.009 79 S HN 0.688 nan 8.310 nan 0.000 0.502 80 R N 2.749 123.246 120.500 -0.005 0.000 2.178 80 R HA -0.208 4.132 4.340 -0.000 0.000 0.257 80 R C 1.349 177.626 176.300 -0.039 0.000 1.163 80 R CA 1.902 57.984 56.100 -0.030 0.000 0.981 80 R CB -0.907 29.395 30.300 0.003 0.000 0.878 80 R HN 0.641 nan 8.270 nan 0.000 0.454 81 I N 1.088 121.650 120.570 -0.012 0.000 2.045 81 I HA -0.247 3.923 4.170 -0.000 0.000 0.233 81 I C 2.323 178.420 176.117 -0.033 0.000 1.048 81 I CA 1.484 62.775 61.300 -0.015 0.000 1.313 81 I CB -0.433 37.569 38.000 0.004 0.000 1.043 81 I HN 0.144 nan 8.210 nan 0.000 0.393 82 K N 0.670 121.055 120.400 -0.025 0.000 2.280 82 K HA -0.070 4.250 4.320 -0.000 0.000 0.202 82 K C 1.997 178.554 176.600 -0.073 0.000 1.047 82 K CA 0.740 57.007 56.287 -0.033 0.000 0.942 82 K CB -0.420 32.074 32.500 -0.010 0.000 0.739 82 K HN 0.223 nan 8.250 nan 0.000 0.457 83 V N 1.528 121.375 119.914 -0.112 0.000 2.216 83 V HA -0.270 3.850 4.120 -0.000 0.000 0.243 83 V C 2.677 178.648 176.094 -0.205 0.000 1.044 83 V CA 2.142 64.312 62.300 -0.217 0.000 0.995 83 V CB -0.456 31.178 31.823 -0.314 0.000 0.633 83 V HN 0.380 nan 8.190 nan 0.000 0.446 84 R N -0.035 120.368 120.500 -0.161 0.000 2.139 84 R HA -0.215 4.125 4.340 -0.000 0.000 0.243 84 R C 2.057 178.304 176.300 -0.087 0.000 1.145 84 R CA 1.924 57.951 56.100 -0.121 0.000 0.976 84 R CB -0.310 29.941 30.300 -0.081 0.000 0.866 84 R HN 0.530 nan 8.270 nan 0.000 0.449 85 E N 0.394 120.551 120.200 -0.071 0.000 2.110 85 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 85 E C 1.851 178.420 176.600 -0.051 0.000 0.988 85 E CA 1.385 57.755 56.400 -0.049 0.000 0.804 85 E CB -0.152 29.527 29.700 -0.035 0.000 0.745 85 E HN 0.557 nan 8.360 nan 0.000 0.458 86 A N 1.238 124.016 122.820 -0.069 0.000 1.935 86 A HA 0.149 4.469 4.320 -0.000 0.000 0.214 86 A C 2.402 179.943 177.584 -0.072 0.000 1.178 86 A CA 1.282 53.281 52.037 -0.062 0.000 0.640 86 A CB -0.386 18.575 19.000 -0.064 0.000 0.825 86 A HN 0.231 nan 8.150 nan 0.000 0.447 87 A N -0.688 122.065 122.820 -0.110 0.000 1.986 87 A HA -0.136 4.184 4.320 -0.000 0.000 0.220 87 A C 1.772 179.319 177.584 -0.061 0.000 1.171 87 A CA 1.846 53.819 52.037 -0.107 0.000 0.640 87 A CB -0.446 18.463 19.000 -0.152 0.000 0.811 87 A HN 0.385 nan 8.150 nan 0.000 0.451 88 M N -0.751 118.818 119.600 -0.052 0.000 2.581 88 M HA 0.167 4.647 4.480 -0.000 0.000 0.224 88 M C 0.715 177.001 176.300 -0.024 0.000 1.171 88 M CA 0.617 55.897 55.300 -0.033 0.000 0.993 88 M CB -0.730 31.852 32.600 -0.030 0.000 1.685 88 M HN 0.350 nan 8.290 nan 0.000 0.479 89 R N -1.165 119.320 120.500 -0.025 0.000 2.569 89 R HA 0.375 4.715 4.340 -0.000 0.000 0.422 89 R C 0.950 177.242 176.300 -0.012 0.000 0.980 89 R CA 0.309 56.399 56.100 -0.016 0.000 1.164 89 R CB 0.918 31.209 30.300 -0.016 0.000 1.520 89 R HN 0.446 nan 8.270 nan 0.000 0.567 90 G N 1.766 110.558 108.800 -0.013 0.000 2.866 90 G HA2 -0.410 3.550 3.960 -0.000 0.000 0.274 90 G HA3 -0.410 3.550 3.960 -0.000 0.000 0.274 90 G C 0.333 175.227 174.900 -0.009 0.000 1.413 90 G CA 0.373 45.469 45.100 -0.007 0.000 0.997 90 G HN 0.277 nan 8.290 nan 0.000 0.559 91 E N -0.666 119.532 120.200 -0.004 0.000 4.312 91 E HA -0.297 4.052 4.350 -0.000 0.000 0.192 91 E C 1.261 177.866 176.600 0.008 0.000 1.286 91 E CA 2.193 58.592 56.400 -0.003 0.000 2.287 91 E CB -1.451 28.239 29.700 -0.017 0.000 1.864 91 E HN 1.056 nan 8.360 nan 0.000 0.348 92 I N 4.767 125.335 120.570 -0.003 0.000 2.294 92 I HA 0.161 4.331 4.170 -0.000 0.000 0.295 92 I C -2.212 173.934 176.117 0.048 0.000 1.098 92 I CA -1.684 59.635 61.300 0.031 0.000 1.277 92 I CB 0.391 38.370 38.000 -0.036 0.000 1.434 92 I HN -0.039 nan 8.210 nan 0.000 0.498 93 P HA 0.038 nan 4.420 nan 0.000 0.267 93 P C 1.017 178.350 177.300 0.054 0.000 1.200 93 P CA 0.439 63.566 63.100 0.045 0.000 0.772 93 P CB 0.646 32.370 31.700 0.040 0.000 0.855 94 G N 0.787 109.609 108.800 0.037 0.000 2.196 94 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.268 94 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.268 94 G C -0.172 174.755 174.900 0.046 0.000 0.975 94 G CA 0.021 45.143 45.100 0.036 0.000 0.648 94 G HN 0.559 nan 8.290 nan 0.000 0.538 95 L N 0.803 122.055 121.223 0.048 0.000 2.272 95 L HA 0.809 5.149 4.340 -0.000 0.000 0.289 95 L C -0.052 176.828 176.870 0.017 0.000 1.032 95 L CA -0.943 53.922 54.840 0.043 0.000 0.810 95 L CB 1.119 43.200 42.059 0.035 0.000 1.205 95 L HN 0.462 nan 8.230 nan 0.000 0.422 96 K N 3.018 123.431 120.400 0.023 0.000 2.527 96 K HA 0.531 4.851 4.320 -0.000 0.000 0.260 96 K C -1.138 175.482 176.600 0.034 0.000 0.937 96 K CA -0.848 55.450 56.287 0.020 0.000 0.826 96 K CB 1.063 33.576 32.500 0.022 0.000 1.359 96 K HN 0.255 nan 8.250 nan 0.000 0.434 97 K N 1.230 121.648 120.400 0.030 0.000 2.491 97 K HA 0.266 4.586 4.320 -0.000 0.000 0.279 97 K C -0.355 176.294 176.600 0.082 0.000 1.026 97 K CA 0.376 56.693 56.287 0.049 0.000 1.070 97 K CB 0.485 33.003 32.500 0.031 0.000 0.887 97 K HN 0.684 nan 8.250 nan 0.000 0.481 98 A N 2.226 125.129 122.820 0.139 0.000 2.330 98 A HA 0.711 5.031 4.320 -0.000 0.000 0.329 98 A C -0.660 177.114 177.584 0.316 0.000 1.135 98 A CA -0.614 51.551 52.037 0.214 0.000 0.817 98 A CB 1.257 20.387 19.000 0.218 0.000 1.269 98 A HN 0.685 nan 8.150 nan 0.000 0.469 99 S N -1.053 114.870 115.700 0.372 0.000 2.638 99 S HA 0.886 5.355 4.470 -0.000 0.000 0.274 99 S C -0.863 174.050 174.600 0.522 0.000 1.157 99 S CA -0.350 58.017 58.200 0.278 0.000 0.826 99 S CB 1.016 64.249 63.200 0.055 0.000 1.139 99 S HN 1.992 nan 8.310 nan 0.000 0.474 100 W N 0.000 121.302 121.300 0.003 0.000 2.388 100 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 100 W CA 0.000 57.347 57.345 0.004 0.000 1.226 100 W CB 0.000 29.463 29.460 0.005 0.000 1.126 100 W HN 0.000 nan 8.180 nan 0.000 0.535