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 2raq_1_B DATA FIRST_RESID 2 DATA SEQUENCE VAKGLIRIVL DILKPHEPII PEYAKYLSEL RGVEGVNITL XEIDKETENI DATA SEQUENCE KVTIQGNDLD FDEITRAIES YGGSIHSVDE VVAGRTXVEE VTTP 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.093 176.094 -0.001 0.000 1.182 2 V CA 0.000 62.299 62.300 -0.001 0.000 1.235 2 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 3 A N 4.027 126.846 122.820 -0.001 0.000 2.320 3 A HA 1.014 5.334 4.320 0.000 0.000 0.334 3 A C -0.518 177.066 177.584 0.000 0.000 1.147 3 A CA -0.572 51.465 52.037 -0.000 0.000 0.820 3 A CB 1.463 20.463 19.000 0.000 0.000 1.218 3 A HN 0.895 nan 8.150 nan 0.000 0.482 4 K N 0.545 120.945 120.400 0.001 0.000 2.433 4 K HA 0.841 5.161 4.320 0.000 0.000 0.252 4 K C 0.376 176.978 176.600 0.003 0.000 1.015 4 K CA -0.417 55.871 56.287 0.002 0.000 0.860 4 K CB 1.347 33.848 32.500 0.002 0.000 1.359 4 K HN 2.057 nan 8.250 nan 0.000 0.452 5 G N 0.451 109.253 108.800 0.003 0.000 2.598 5 G HA2 -0.249 3.711 3.960 0.000 0.000 0.244 5 G HA3 -0.249 3.711 3.960 0.000 0.000 0.244 5 G C -0.622 174.282 174.900 0.006 0.000 1.302 5 G CA -0.398 44.706 45.100 0.005 0.000 0.903 5 G HN 0.540 nan 8.290 nan 0.000 0.575 6 L N 1.150 122.381 121.223 0.013 0.000 2.499 6 L HA 0.346 4.686 4.340 0.000 0.000 0.273 6 L C 1.891 178.771 176.870 0.017 0.000 1.195 6 L CA 0.837 55.687 54.840 0.017 0.000 0.882 6 L CB 0.378 42.461 42.059 0.039 0.000 1.133 6 L HN 0.692 nan 8.230 nan 0.000 0.483 7 I N 0.148 120.726 120.570 0.013 0.000 4.530 7 I HA 0.274 4.444 4.170 0.000 0.000 0.318 7 I C 0.554 176.678 176.117 0.012 0.000 1.257 7 I CA -0.286 61.020 61.300 0.010 0.000 1.301 7 I CB 0.548 38.551 38.000 0.005 0.000 1.297 7 I HN 0.588 nan 8.210 nan 0.000 0.451 8 R N 2.067 122.575 120.500 0.014 0.000 2.673 8 R HA 0.795 5.135 4.340 0.000 0.000 0.281 8 R C -1.875 174.441 176.300 0.026 0.000 0.991 8 R CA -0.569 55.542 56.100 0.018 0.000 0.896 8 R CB 2.215 32.521 30.300 0.010 0.000 1.201 8 R HN 0.263 nan 8.270 nan 0.000 0.457 9 I N 3.304 123.898 120.570 0.040 0.000 2.686 9 I HA 0.450 4.620 4.170 0.000 0.000 0.295 9 I C -0.993 175.156 176.117 0.052 0.000 1.114 9 I CA -1.427 59.908 61.300 0.058 0.000 1.038 9 I CB 2.518 40.590 38.000 0.119 0.000 1.238 9 I HN 0.321 nan 8.210 nan 0.000 0.420 10 V N 6.170 126.113 119.914 0.048 0.000 2.482 10 V HA 0.510 4.630 4.120 0.000 0.000 0.295 10 V C -0.570 175.556 176.094 0.055 0.000 1.026 10 V CA -0.447 61.877 62.300 0.040 0.000 0.856 10 V CB 1.690 33.527 31.823 0.023 0.000 1.001 10 V HN 0.440 nan 8.190 nan 0.000 0.424 11 L N 4.217 125.476 121.223 0.059 0.000 2.362 11 L HA 0.693 5.033 4.340 0.000 0.000 0.271 11 L C -0.228 176.666 176.870 0.039 0.000 1.002 11 L CA -0.556 54.326 54.840 0.071 0.000 0.818 11 L CB 1.893 44.010 42.059 0.098 0.000 1.298 11 L HN 0.721 nan 8.230 nan 0.000 0.420 12 D N 3.827 124.255 120.400 0.047 0.000 2.193 12 D HA 0.478 5.118 4.640 0.000 0.000 0.244 12 D C -0.832 175.475 176.300 0.011 0.000 1.064 12 D CA -0.322 53.699 54.000 0.035 0.000 0.845 12 D CB 2.111 42.942 40.800 0.051 0.000 1.148 12 D HN 0.530 nan 8.370 nan 0.000 0.464 13 I N -0.846 119.694 120.570 -0.050 0.000 2.689 13 I HA 0.448 4.618 4.170 0.000 0.000 0.299 13 I C -1.245 174.778 176.117 -0.156 0.000 1.059 13 I CA -1.250 59.952 61.300 -0.163 0.000 1.055 13 I CB 1.849 39.765 38.000 -0.140 0.000 1.243 13 I HN 0.237 nan 8.210 nan 0.000 0.425 14 L N 4.481 125.524 121.223 -0.300 0.000 2.371 14 L HA 0.477 4.817 4.340 0.000 0.000 0.272 14 L C -0.138 176.674 176.870 -0.096 0.000 1.124 14 L CA 0.392 55.166 54.840 -0.109 0.000 0.816 14 L CB 0.578 42.632 42.059 -0.008 0.000 1.129 14 L HN 0.832 nan 8.230 nan 0.000 0.448 15 K N 5.271 125.632 120.400 -0.065 0.000 2.619 15 K HA 0.435 4.755 4.320 0.000 0.000 0.251 15 K C -2.778 173.802 176.600 -0.034 0.000 0.987 15 K CA -1.551 54.707 56.287 -0.049 0.000 0.844 15 K CB 1.948 34.362 32.500 -0.142 0.000 1.237 15 K HN 0.253 nan 8.250 nan 0.000 0.447 16 P HA -0.082 nan 4.420 nan 0.000 0.263 16 P C 0.261 177.624 177.300 0.105 0.000 1.175 16 P CA 0.255 63.416 63.100 0.102 0.000 0.761 16 P CB 0.277 32.044 31.700 0.110 0.000 0.794 17 H N 0.305 119.398 119.070 0.040 0.000 2.496 17 H HA -0.158 4.398 4.556 0.000 0.000 0.296 17 H C 0.460 175.824 175.328 0.061 0.000 1.107 17 H CA 1.277 57.347 56.048 0.037 0.000 1.263 17 H CB 0.376 30.154 29.762 0.027 0.000 1.369 17 H HN 0.465 nan 8.280 nan 0.000 0.541 18 E N 0.224 120.543 120.200 0.197 0.000 2.238 18 E HA 0.299 4.649 4.350 0.000 0.000 0.267 18 E C -2.488 174.211 176.600 0.165 0.000 0.887 18 E CA -2.401 54.091 56.400 0.153 0.000 0.769 18 E CB 1.786 31.544 29.700 0.097 0.000 1.187 18 E HN -0.040 nan 8.360 nan 0.000 0.416 19 P HA 0.151 nan 4.420 nan 0.000 0.275 19 P C 0.065 177.526 177.300 0.269 0.000 1.228 19 P CA -0.303 62.922 63.100 0.209 0.000 0.786 19 P CB 0.534 32.376 31.700 0.237 0.000 0.927 20 I N 2.486 123.167 120.570 0.185 0.000 3.245 20 I HA -0.168 4.002 4.170 0.000 0.000 0.290 20 I C 1.926 178.162 176.117 0.200 0.000 1.269 20 I CA 0.480 61.870 61.300 0.151 0.000 1.383 20 I CB 0.470 38.535 38.000 0.109 0.000 1.337 20 I HN 0.449 nan 8.210 nan 0.000 0.599 21 I N 4.169 124.807 120.570 0.112 0.000 2.406 21 I HA -0.011 4.159 4.170 0.000 0.000 0.249 21 I C -0.946 175.242 176.117 0.119 0.000 1.122 21 I CA 0.523 61.869 61.300 0.077 0.000 1.431 21 I CB -1.083 36.894 38.000 -0.039 0.000 1.087 21 I HN 0.485 nan 8.210 nan 0.000 0.424 22 P HA -0.108 nan 4.420 nan 0.000 0.225 22 P C 1.197 178.560 177.300 0.105 0.000 1.148 22 P CA 1.012 64.162 63.100 0.083 0.000 0.779 22 P CB -0.054 31.683 31.700 0.061 0.000 0.780 23 E N -0.494 119.793 120.200 0.144 0.000 1.995 23 E HA -0.217 4.134 4.350 0.000 0.000 0.207 23 E C 1.963 178.596 176.600 0.054 0.000 1.016 23 E CA 1.542 58.021 56.400 0.131 0.000 0.865 23 E CB -1.572 28.256 29.700 0.214 0.000 0.797 23 E HN 0.286 nan 8.360 nan 0.000 0.491 24 Y N 1.031 121.243 120.300 -0.146 0.000 2.136 24 Y HA -0.353 4.197 4.550 0.000 0.000 0.271 24 Y C 2.487 178.337 175.900 -0.083 0.000 1.252 24 Y CA 1.876 59.848 58.100 -0.214 0.000 1.117 24 Y CB -1.018 37.361 38.460 -0.135 0.000 0.932 24 Y HN 0.194 nan 8.280 nan 0.000 0.512 25 A N -0.685 122.214 122.820 0.132 0.000 1.877 25 A HA -0.226 4.094 4.320 0.000 0.000 0.216 25 A C 2.167 179.770 177.584 0.032 0.000 1.186 25 A CA 1.983 54.059 52.037 0.066 0.000 0.620 25 A CB -0.638 18.391 19.000 0.049 0.000 0.822 25 A HN 0.377 nan 8.150 nan 0.000 0.443 26 K N -1.281 119.145 120.400 0.042 0.000 1.978 26 K HA -0.166 4.154 4.320 0.000 0.000 0.214 26 K C 1.793 178.401 176.600 0.014 0.000 1.049 26 K CA 1.931 58.237 56.287 0.032 0.000 0.939 26 K CB -0.687 31.847 32.500 0.056 0.000 0.721 26 K HN 0.538 nan 8.250 nan 0.000 0.441 27 Y N 1.177 121.413 120.300 -0.107 0.000 1.940 27 Y HA -0.386 4.164 4.550 0.000 0.000 0.250 27 Y C 1.771 177.590 175.900 -0.134 0.000 1.132 27 Y CA 2.360 60.362 58.100 -0.164 0.000 1.079 27 Y CB -0.588 37.609 38.460 -0.437 0.000 0.940 27 Y HN 0.048 nan 8.280 nan 0.000 0.490 28 L N -0.276 120.794 121.223 -0.256 0.000 2.064 28 L HA -0.351 3.989 4.340 0.000 0.000 0.216 28 L C 2.823 179.570 176.870 -0.204 0.000 1.077 28 L CA 1.588 56.274 54.840 -0.256 0.000 0.766 28 L CB -1.101 40.930 42.059 -0.047 0.000 0.890 28 L HN 0.383 nan 8.230 nan 0.000 0.435 29 S N 0.226 115.852 115.700 -0.123 0.000 2.380 29 S HA -0.219 4.251 4.470 0.000 0.000 0.229 29 S C 1.253 175.783 174.600 -0.115 0.000 1.050 29 S CA 1.786 59.934 58.200 -0.087 0.000 1.100 29 S CB -0.410 62.760 63.200 -0.050 0.000 0.984 29 S HN 0.586 nan 8.310 nan 0.000 0.434 30 E N 1.914 122.022 120.200 -0.155 0.000 2.346 30 E HA 0.174 4.524 4.350 0.000 0.000 0.317 30 E C -0.049 176.424 176.600 -0.213 0.000 1.404 30 E CA -0.048 56.261 56.400 -0.152 0.000 1.534 30 E CB -0.334 29.297 29.700 -0.114 0.000 1.309 30 E HN 0.479 nan 8.360 nan 0.000 0.499 31 L N 0.639 121.750 121.223 -0.186 0.000 2.347 31 L HA 0.422 4.762 4.340 0.000 0.000 0.268 31 L C 0.884 177.698 176.870 -0.093 0.000 1.019 31 L CA -1.447 53.297 54.840 -0.161 0.000 0.806 31 L CB 1.033 42.994 42.059 -0.164 0.000 1.339 31 L HN 0.276 nan 8.230 nan 0.000 0.463 32 R N 0.687 121.145 120.500 -0.070 0.000 2.457 32 R HA 0.181 4.521 4.340 0.000 0.000 0.335 32 R C 0.320 176.600 176.300 -0.033 0.000 1.003 32 R CA 0.725 56.800 56.100 -0.043 0.000 1.003 32 R CB -0.476 29.806 30.300 -0.030 0.000 0.950 32 R HN 0.801 nan 8.270 nan 0.000 0.428 33 G N 2.715 111.497 108.800 -0.030 0.000 2.385 33 G HA2 -0.212 3.748 3.960 0.000 0.000 0.294 33 G HA3 -0.212 3.748 3.960 0.000 0.000 0.294 33 G C -0.538 174.350 174.900 -0.021 0.000 1.070 33 G CA 0.033 45.121 45.100 -0.021 0.000 1.172 33 G HN 0.536 nan 8.290 nan 0.000 0.516 34 V N 0.668 120.564 119.914 -0.030 0.000 2.357 34 V HA 0.285 4.405 4.120 0.000 0.000 0.281 34 V C 1.028 177.107 176.094 -0.026 0.000 1.015 34 V CA -0.032 62.251 62.300 -0.029 0.000 0.827 34 V CB 1.289 33.084 31.823 -0.047 0.000 1.018 34 V HN 0.673 nan 8.190 nan 0.000 0.432 35 E N 3.347 123.537 120.200 -0.016 0.000 2.347 35 E HA 0.300 4.650 4.350 0.000 0.000 0.196 35 E C 0.961 177.553 176.600 -0.014 0.000 1.008 35 E CA 0.671 57.063 56.400 -0.014 0.000 0.852 35 E CB 0.365 30.060 29.700 -0.009 0.000 0.783 35 E HN 0.751 nan 8.360 nan 0.000 0.505 36 G N 0.284 109.075 108.800 -0.014 0.000 2.443 36 G HA2 0.344 4.304 3.960 0.000 0.000 0.303 36 G HA3 0.344 4.304 3.960 0.000 0.000 0.303 36 G C -1.923 172.972 174.900 -0.009 0.000 1.613 36 G CA -0.621 44.472 45.100 -0.011 0.000 0.879 36 G HN 0.048 nan 8.290 nan 0.000 0.632 37 V N 1.787 121.696 119.914 -0.009 0.000 2.864 37 V HA 0.876 4.996 4.120 0.000 0.000 0.314 37 V C -1.088 175.006 176.094 -0.001 0.000 1.073 37 V CA -1.151 61.147 62.300 -0.004 0.000 0.956 37 V CB 2.112 33.932 31.823 -0.004 0.000 1.023 37 V HN 0.911 nan 8.190 nan 0.000 0.435 38 N N 5.083 123.783 118.700 0.000 0.000 2.371 38 N HA 0.467 5.207 4.740 0.000 0.000 0.291 38 N C -1.701 173.804 175.510 -0.008 0.000 1.053 38 N CA -0.358 52.690 53.050 -0.002 0.000 0.870 38 N CB 1.895 40.380 38.487 -0.002 0.000 1.503 38 N HN 0.655 nan 8.380 nan 0.000 0.485 39 I N 2.513 123.075 120.570 -0.014 0.000 2.382 39 I HA 0.181 4.351 4.170 0.000 0.000 0.285 39 I C 0.546 176.644 176.117 -0.032 0.000 1.007 39 I CA -0.600 60.681 61.300 -0.033 0.000 1.142 39 I CB 1.805 39.774 38.000 -0.052 0.000 1.289 39 I HN 0.484 nan 8.210 nan 0.000 0.453 40 T N 5.170 119.705 114.554 -0.032 0.000 2.902 40 T HA 0.545 4.895 4.350 0.000 0.000 0.283 40 T C -0.168 174.507 174.700 -0.042 0.000 1.009 40 T CA -0.674 61.408 62.100 -0.030 0.000 1.051 40 T CB 1.871 70.729 68.868 -0.018 0.000 0.999 40 T HN 0.399 nan 8.240 nan 0.000 0.474 44 I N 4.510 125.061 120.570 -0.030 0.000 2.682 44 I HA 0.212 4.382 4.170 0.000 0.000 0.302 44 I C -0.103 176.005 176.117 -0.015 0.000 1.180 44 I CA -0.443 60.830 61.300 -0.045 0.000 1.146 44 I CB -0.243 37.745 38.000 -0.021 0.000 1.756 44 I HN 0.457 nan 8.210 nan 0.000 0.559 45 D N 3.814 124.202 120.400 -0.020 0.000 2.351 45 D HA -0.146 4.494 4.640 0.000 0.000 0.232 45 D C 1.220 177.589 176.300 0.115 0.000 1.275 45 D CA 0.452 54.468 54.000 0.027 0.000 0.882 45 D CB 0.784 41.594 40.800 0.017 0.000 1.221 45 D HN 0.548 nan 8.370 nan 0.000 0.485 46 K N 0.337 120.814 120.400 0.128 0.000 2.098 46 K HA -0.081 4.239 4.320 0.000 0.000 0.203 46 K C 1.378 178.131 176.600 0.255 0.000 1.051 46 K CA 0.645 57.034 56.287 0.169 0.000 0.957 46 K CB 0.066 32.611 32.500 0.075 0.000 0.738 46 K HN 0.122 nan 8.250 nan 0.000 0.447 47 E N 0.888 121.203 120.200 0.192 0.000 2.051 47 E HA -0.035 4.315 4.350 0.000 0.000 0.189 47 E C 1.436 178.217 176.600 0.302 0.000 0.979 47 E CA 1.227 57.745 56.400 0.198 0.000 0.803 47 E CB 0.023 29.782 29.700 0.099 0.000 0.761 47 E HN 0.418 nan 8.360 nan 0.000 0.451 48 T N -1.552 113.085 114.554 0.139 0.000 1.654 48 T HA 0.382 4.732 4.350 0.000 0.000 0.183 48 T C -1.196 173.309 174.700 -0.326 0.000 0.710 48 T CA 0.105 62.181 62.100 -0.041 0.000 1.182 48 T CB 0.678 69.552 68.868 0.010 0.000 3.311 48 T HN 0.052 nan 8.240 nan 0.000 0.424 49 E N 0.766 120.850 120.200 -0.193 0.000 4.494 49 E HA 0.082 4.432 4.350 0.000 0.000 0.391 49 E C -2.064 174.465 176.600 -0.118 0.000 1.076 49 E CA -0.420 55.854 56.400 -0.211 0.000 0.781 49 E CB -0.137 29.349 29.700 -0.355 0.000 1.201 49 E HN 0.454 nan 8.360 nan 0.000 0.576 50 N N 5.270 123.927 118.700 -0.070 0.000 2.434 50 N HA 0.463 5.203 4.740 0.000 0.000 0.272 50 N C -0.625 174.847 175.510 -0.064 0.000 1.040 50 N CA -0.327 52.701 53.050 -0.037 0.000 0.956 50 N CB 1.088 39.577 38.487 0.002 0.000 1.108 50 N HN 0.582 nan 8.380 nan 0.000 0.481 51 I N 0.099 120.620 120.570 -0.083 0.000 2.865 51 I HA 0.499 4.669 4.170 0.000 0.000 0.302 51 I C -1.354 174.715 176.117 -0.080 0.000 1.140 51 I CA -0.815 60.425 61.300 -0.100 0.000 1.021 51 I CB 2.383 40.283 38.000 -0.166 0.000 1.233 51 I HN 0.409 nan 8.210 nan 0.000 0.427 52 K N 5.294 125.656 120.400 -0.063 0.000 2.394 52 K HA 0.594 4.914 4.320 0.000 0.000 0.260 52 K C -1.749 174.828 176.600 -0.038 0.000 0.967 52 K CA -0.532 55.733 56.287 -0.038 0.000 0.855 52 K CB 1.792 34.281 32.500 -0.018 0.000 1.101 52 K HN 0.605 nan 8.250 nan 0.000 0.433 53 V N 3.667 123.564 119.914 -0.028 0.000 2.350 53 V HA 0.212 4.332 4.120 0.000 0.000 0.276 53 V C -0.061 176.037 176.094 0.007 0.000 1.028 53 V CA -0.603 61.689 62.300 -0.014 0.000 0.860 53 V CB 1.293 33.112 31.823 -0.007 0.000 0.990 53 V HN 0.745 nan 8.190 nan 0.000 0.453 54 T N 6.920 121.477 114.554 0.005 0.000 2.781 54 T HA 0.572 4.922 4.350 0.000 0.000 0.305 54 T C -0.349 174.359 174.700 0.013 0.000 1.001 54 T CA 0.079 62.186 62.100 0.012 0.000 0.950 54 T CB 0.530 69.401 68.868 0.006 0.000 0.955 54 T HN 0.546 nan 8.240 nan 0.000 0.471 55 I N 3.516 124.099 120.570 0.022 0.000 2.493 55 I HA 0.588 4.758 4.170 0.000 0.000 0.298 55 I C -0.665 175.463 176.117 0.019 0.000 0.998 55 I CA -0.518 60.793 61.300 0.019 0.000 1.137 55 I CB 1.580 39.596 38.000 0.026 0.000 1.310 55 I HN 0.540 nan 8.210 nan 0.000 0.445 56 Q N 5.837 125.643 119.800 0.010 0.000 2.353 56 Q HA 0.690 5.030 4.340 0.000 0.000 0.275 56 Q C -1.398 174.603 176.000 0.002 0.000 1.029 56 Q CA -0.467 55.340 55.803 0.008 0.000 0.848 56 Q CB 2.372 31.113 28.738 0.005 0.000 1.390 56 Q HN 0.933 nan 8.270 nan 0.000 0.401 57 G N 2.385 111.187 108.800 0.004 0.000 2.485 57 G HA2 0.168 4.128 3.960 0.000 0.000 0.182 57 G HA3 0.168 4.128 3.960 0.000 0.000 0.182 57 G C -1.814 173.087 174.900 0.002 0.000 1.172 57 G CA -0.622 44.478 45.100 -0.001 0.000 0.996 57 G HN 0.664 nan 8.290 nan 0.000 0.496 58 N N 0.033 118.734 118.700 0.001 0.000 2.238 58 N HA 0.416 5.156 4.740 0.000 0.000 0.302 58 N C -0.997 174.517 175.510 0.005 0.000 1.072 58 N CA -0.478 52.573 53.050 0.002 0.000 0.792 58 N CB 1.790 40.277 38.487 -0.001 0.000 1.425 58 N HN 0.535 nan 8.380 nan 0.000 0.478 59 D N 2.343 122.747 120.400 0.008 0.000 3.126 59 D HA -0.199 4.441 4.640 0.000 0.000 0.197 59 D C -0.880 175.431 176.300 0.018 0.000 1.254 59 D CA 0.869 54.877 54.000 0.012 0.000 0.785 59 D CB -0.371 40.434 40.800 0.009 0.000 0.861 59 D HN 0.379 nan 8.370 nan 0.000 0.392 60 L N 1.801 123.040 121.223 0.027 0.000 2.357 60 L HA 0.282 4.622 4.340 0.000 0.000 0.273 60 L C 0.838 177.744 176.870 0.060 0.000 1.080 60 L CA -0.675 54.187 54.840 0.036 0.000 0.803 60 L CB 1.108 43.193 42.059 0.043 0.000 1.174 60 L HN 0.099 nan 8.230 nan 0.000 0.443 61 D N 1.504 121.935 120.400 0.053 0.000 2.485 61 D HA 0.042 4.682 4.640 0.000 0.000 0.221 61 D C 0.648 177.007 176.300 0.098 0.000 1.112 61 D CA -0.402 53.640 54.000 0.071 0.000 0.911 61 D CB 0.527 41.346 40.800 0.033 0.000 1.019 61 D HN 0.349 nan 8.370 nan 0.000 0.516 62 F N 2.967 122.918 119.950 0.003 0.000 2.271 62 F HA -0.198 4.329 4.527 -0.000 0.000 0.302 62 F C 1.232 177.040 175.800 0.013 0.000 1.063 62 F CA 1.608 59.612 58.000 0.007 0.000 1.362 62 F CB 0.387 39.391 39.000 0.008 0.000 1.060 62 F HN 0.337 nan 8.300 nan 0.000 0.521 63 D N -0.453 119.924 120.400 -0.037 0.000 2.277 63 D HA -0.079 4.562 4.640 0.000 0.000 0.209 63 D C 1.990 178.233 176.300 -0.096 0.000 0.970 63 D CA 0.612 54.550 54.000 -0.103 0.000 0.874 63 D CB -0.167 40.642 40.800 0.016 0.000 0.982 63 D HN 0.445 nan 8.370 nan 0.000 0.504 64 E N 0.513 120.681 120.200 -0.053 0.000 2.160 64 E HA -0.128 4.222 4.350 0.000 0.000 0.195 64 E C 2.066 178.625 176.600 -0.069 0.000 0.991 64 E CA 0.618 56.991 56.400 -0.046 0.000 0.810 64 E CB 0.236 29.916 29.700 -0.032 0.000 0.742 64 E HN 0.245 nan 8.360 nan 0.000 0.466 65 I N -0.095 120.403 120.570 -0.120 0.000 2.270 65 I HA -0.179 3.991 4.170 0.000 0.000 0.239 65 I C 2.650 178.662 176.117 -0.176 0.000 1.080 65 I CA 1.112 62.336 61.300 -0.126 0.000 1.383 65 I CB -1.550 36.378 38.000 -0.120 0.000 1.097 65 I HN 0.134 nan 8.210 nan 0.000 0.420 66 T N 1.337 115.661 114.554 -0.384 0.000 2.721 66 T HA -0.221 4.129 4.350 0.000 0.000 0.268 66 T C 2.084 176.692 174.700 -0.154 0.000 1.038 66 T CA 1.731 63.613 62.100 -0.364 0.000 1.145 66 T CB -0.087 68.400 68.868 -0.635 0.000 0.858 66 T HN 0.265 nan 8.240 nan 0.000 0.459 67 R N 0.132 120.566 120.500 -0.110 0.000 2.073 67 R HA 0.121 4.461 4.340 0.000 0.000 0.229 67 R C 2.871 179.187 176.300 0.026 0.000 1.120 67 R CA 1.168 57.248 56.100 -0.034 0.000 0.967 67 R CB -0.533 29.755 30.300 -0.021 0.000 0.862 67 R HN 0.467 nan 8.270 nan 0.000 0.436 68 A N 1.276 124.138 122.820 0.070 0.000 1.902 68 A HA -0.141 4.179 4.320 0.000 0.000 0.217 68 A C 2.131 179.802 177.584 0.144 0.000 1.181 68 A CA 1.155 53.321 52.037 0.215 0.000 0.623 68 A CB -0.437 18.764 19.000 0.336 0.000 0.818 68 A HN 0.167 nan 8.150 nan 0.000 0.443 69 I N -0.427 120.200 120.570 0.094 0.000 2.226 69 I HA -0.266 3.904 4.170 0.000 0.000 0.245 69 I C 2.554 178.732 176.117 0.102 0.000 1.100 69 I CA 1.660 63.030 61.300 0.117 0.000 1.374 69 I CB -0.260 37.801 38.000 0.102 0.000 1.057 69 I HN 0.433 nan 8.210 nan 0.000 0.413 70 E N 0.205 120.435 120.200 0.049 0.000 2.072 70 E HA -0.154 4.196 4.350 0.000 0.000 0.190 70 E C 2.274 178.886 176.600 0.019 0.000 0.982 70 E CA 1.496 57.914 56.400 0.030 0.000 0.803 70 E CB -0.031 29.670 29.700 0.003 0.000 0.755 70 E HN 0.469 nan 8.360 nan 0.000 0.453 71 S N 0.892 116.599 115.700 0.012 0.000 2.372 71 S HA -0.219 4.251 4.470 0.000 0.000 0.227 71 S C 1.693 176.234 174.600 -0.098 0.000 1.044 71 S CA 1.269 59.447 58.200 -0.036 0.000 1.050 71 S CB -0.592 62.594 63.200 -0.023 0.000 0.901 71 S HN 0.302 nan 8.310 nan 0.000 0.447 72 Y N 2.084 122.224 120.300 -0.267 0.000 2.632 72 Y HA 0.261 4.811 4.550 -0.000 0.000 0.301 72 Y C 1.915 177.733 175.900 -0.136 0.000 1.172 72 Y CA 0.077 57.968 58.100 -0.348 0.000 1.328 72 Y CB -0.508 37.488 38.460 -0.773 0.000 1.016 72 Y HN 0.462 nan 8.280 nan 0.000 0.529 73 G N -0.970 107.853 108.800 0.038 0.000 2.175 73 G HA2 -0.234 3.726 3.960 0.000 0.000 0.244 73 G HA3 -0.234 3.726 3.960 0.000 0.000 0.244 73 G C 0.846 175.808 174.900 0.104 0.000 0.982 73 G CA -0.106 45.028 45.100 0.056 0.000 0.641 73 G HN 0.744 nan 8.290 nan 0.000 0.527 74 G N -0.474 108.428 108.800 0.169 0.000 2.683 74 G HA2 0.576 4.536 3.960 0.000 0.000 0.260 74 G HA3 0.576 4.536 3.960 0.000 0.000 0.260 74 G C 0.279 175.192 174.900 0.022 0.000 1.238 74 G CA 0.956 46.142 45.100 0.142 0.000 0.934 74 G HN 1.728 nan 8.290 nan 0.000 0.534 75 S N -0.740 114.920 115.700 -0.066 0.000 2.653 75 S HA 0.333 4.803 4.470 0.000 0.000 0.268 75 S C -0.699 173.742 174.600 -0.266 0.000 1.153 75 S CA -0.803 57.312 58.200 -0.142 0.000 1.036 75 S CB 0.489 63.595 63.200 -0.157 0.000 1.103 75 S HN 0.452 nan 8.310 nan 0.000 0.466 76 I N 5.886 126.373 120.570 -0.138 0.000 2.668 76 I HA 0.222 4.392 4.170 0.000 0.000 0.285 76 I C 1.514 177.578 176.117 -0.088 0.000 1.168 76 I CA 0.485 61.731 61.300 -0.089 0.000 1.424 76 I CB 0.387 38.397 38.000 0.016 0.000 1.377 76 I HN 0.761 nan 8.210 nan 0.000 0.560 77 H N 2.824 121.917 119.070 0.040 0.000 2.422 77 H HA 0.290 4.846 4.556 0.000 0.000 0.303 77 H C 0.498 175.850 175.328 0.040 0.000 1.033 77 H CA 0.845 56.913 56.048 0.033 0.000 1.335 77 H CB 0.485 30.258 29.762 0.018 0.000 1.458 77 H HN 0.630 nan 8.280 nan 0.000 0.556 78 S N -0.164 115.642 115.700 0.177 0.000 2.556 78 S HA 0.462 4.932 4.470 0.000 0.000 0.271 78 S C -0.928 173.734 174.600 0.103 0.000 1.135 78 S CA -0.931 57.338 58.200 0.116 0.000 0.858 78 S CB 2.297 65.547 63.200 0.084 0.000 1.114 78 S HN -0.112 nan 8.310 nan 0.000 0.468 79 V N 2.870 122.840 119.914 0.092 0.000 2.406 79 V HA 0.319 4.439 4.120 0.000 0.000 0.272 79 V C -0.038 176.078 176.094 0.037 0.000 1.043 79 V CA -0.230 62.118 62.300 0.080 0.000 0.915 79 V CB 1.120 32.974 31.823 0.051 0.000 0.988 79 V HN 0.991 nan 8.190 nan 0.000 0.466 80 D N 2.753 123.174 120.400 0.035 0.000 2.277 80 D HA 0.120 4.760 4.640 0.000 0.000 0.209 80 D C 0.713 177.018 176.300 0.007 0.000 0.970 80 D CA 0.716 54.728 54.000 0.020 0.000 0.874 80 D CB 0.878 41.692 40.800 0.022 0.000 0.982 80 D HN 0.671 nan 8.370 nan 0.000 0.504 81 E N -0.094 120.111 120.200 0.008 0.000 2.366 81 E HA 0.483 4.833 4.350 0.000 0.000 0.278 81 E C -1.810 174.787 176.600 -0.005 0.000 0.923 81 E CA -0.560 55.839 56.400 -0.002 0.000 0.761 81 E CB 2.738 32.440 29.700 0.002 0.000 1.231 81 E HN -0.308 nan 8.360 nan 0.000 0.443 82 V N 2.853 122.757 119.914 -0.018 0.000 2.733 82 V HA 0.387 4.507 4.120 0.000 0.000 0.306 82 V C -1.056 175.027 176.094 -0.018 0.000 1.084 82 V CA -0.722 61.565 62.300 -0.023 0.000 0.905 82 V CB 2.132 33.920 31.823 -0.057 0.000 1.010 82 V HN 0.495 nan 8.190 nan 0.000 0.424 83 V N 3.806 123.714 119.914 -0.010 0.000 2.407 83 V HA 0.874 4.994 4.120 0.000 0.000 0.291 83 V C 0.104 176.194 176.094 -0.007 0.000 1.018 83 V CA -0.400 61.895 62.300 -0.008 0.000 0.842 83 V CB 1.568 33.389 31.823 -0.003 0.000 0.996 83 V HN 1.008 nan 8.190 nan 0.000 0.426 84 A N 3.556 126.369 122.820 -0.011 0.000 2.365 84 A HA 1.057 5.378 4.320 0.000 0.000 0.318 84 A C 0.298 177.878 177.584 -0.007 0.000 1.091 84 A CA 0.092 52.123 52.037 -0.009 0.000 0.763 84 A CB 1.722 20.713 19.000 -0.015 0.000 1.248 84 A HN 1.986 nan 8.150 nan 0.000 0.442 85 G N 0.545 109.343 108.800 -0.004 0.000 2.318 85 G HA2 -0.024 3.936 3.960 0.000 0.000 0.367 85 G HA3 -0.024 3.936 3.960 0.000 0.000 0.367 85 G C 0.681 175.580 174.900 -0.002 0.000 1.260 85 G CA 0.146 45.244 45.100 -0.003 0.000 1.055 85 G HN 0.913 nan 8.290 nan 0.000 0.484 86 R N -0.333 120.165 120.500 -0.002 0.000 2.070 86 R HA 0.065 4.405 4.340 0.000 0.000 0.233 86 R C 1.685 177.984 176.300 -0.002 0.000 1.137 86 R CA 2.392 58.491 56.100 -0.002 0.000 0.945 86 R CB -0.573 29.726 30.300 -0.002 0.000 0.845 86 R HN 0.782 nan 8.270 nan 0.000 0.430 90 E N 2.447 122.645 120.200 -0.003 0.000 2.349 90 E HA 0.259 4.609 4.350 0.000 0.000 0.265 90 E C 0.167 176.765 176.600 -0.004 0.000 1.064 90 E CA -0.409 55.989 56.400 -0.003 0.000 0.886 90 E CB 1.405 31.104 29.700 -0.002 0.000 1.036 90 E HN 0.795 nan 8.360 nan 0.000 0.413 91 E N 1.637 121.835 120.200 -0.004 0.000 2.415 91 E HA 0.056 4.406 4.350 0.000 0.000 0.263 91 E C -0.391 176.206 176.600 -0.004 0.000 0.995 91 E CA -0.186 56.212 56.400 -0.004 0.000 0.915 91 E CB 0.822 30.519 29.700 -0.004 0.000 0.951 91 E HN 0.275 nan 8.360 nan 0.000 0.449 92 V N 2.943 122.855 119.914 -0.004 0.000 2.617 92 V HA 0.525 4.645 4.120 0.000 0.000 0.298 92 V C 0.044 176.136 176.094 -0.003 0.000 1.048 92 V CA 0.022 62.319 62.300 -0.003 0.000 0.964 92 V CB 1.527 33.348 31.823 -0.003 0.000 1.004 92 V HN 0.812 nan 8.190 nan 0.000 0.466 93 T N 1.953 116.506 114.554 -0.003 0.000 2.936 93 T HA 0.764 5.115 4.350 0.000 0.000 0.282 93 T C -0.027 174.671 174.700 -0.003 0.000 1.003 93 T CA -0.037 62.061 62.100 -0.003 0.000 1.005 93 T CB 1.617 70.484 68.868 -0.002 0.000 1.097 93 T HN 1.420 nan 8.240 nan 0.000 0.532 94 T N 0.049 114.602 114.554 -0.003 0.000 2.786 94 T HA 0.575 4.925 4.350 0.000 0.000 0.316 94 T C -2.477 172.222 174.700 -0.003 0.000 1.503 94 T CA -0.948 61.151 62.100 -0.003 0.000 1.019 94 T CB 0.137 69.003 68.868 -0.003 0.000 1.415 94 T HN 0.834 nan 8.240 nan 0.000 0.496 95 P HA 0.000 nan 4.420 nan 0.000 0.216 95 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 95 P CB 0.000 31.699 31.700 -0.002 0.000 0.726