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 1d4s_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PFNVIGRNLL TQIGCTLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.309 177.300 0.015 0.000 1.155 1 P CA 0.000 63.117 63.100 0.028 0.000 0.800 1 P CB 0.000 31.719 31.700 0.032 0.000 0.726 2 Q N 0.345 120.157 119.800 0.019 0.000 2.271 2 Q HA 0.660 5.002 4.340 0.003 0.000 0.258 2 Q C -1.060 174.952 176.000 0.019 0.000 0.936 2 Q CA -0.654 55.158 55.803 0.016 0.000 0.909 2 Q CB 0.946 29.696 28.738 0.021 0.000 1.253 2 Q HN 0.319 nan 8.270 nan 0.000 0.440 3 I N 3.152 123.727 120.570 0.008 0.000 2.418 3 I HA 0.238 4.410 4.170 0.003 0.000 0.287 3 I C 0.234 176.347 176.117 -0.008 0.000 1.008 3 I CA -0.425 60.879 61.300 0.007 0.000 1.104 3 I CB 2.020 40.019 38.000 -0.003 0.000 1.264 3 I HN 0.633 nan 8.210 nan 0.000 0.438 4 T N 3.426 117.987 114.554 0.011 0.000 2.847 4 T HA 0.503 4.855 4.350 0.003 0.000 0.279 4 T C 0.533 175.175 174.700 -0.098 0.000 0.984 4 T CA -0.643 61.431 62.100 -0.044 0.000 0.988 4 T CB 1.121 70.020 68.868 0.051 0.000 1.040 4 T HN 0.438 nan 8.240 nan 0.000 0.528 5 L N -0.326 120.729 121.223 -0.279 0.000 2.818 5 L HA 0.316 4.658 4.340 0.003 0.000 0.243 5 L C 1.267 178.013 176.870 -0.207 0.000 1.185 5 L CA -0.540 54.162 54.840 -0.230 0.000 0.988 5 L CB -0.341 41.583 42.059 -0.224 0.000 1.292 5 L HN 0.758 nan 8.230 nan 0.000 0.519 6 W N 0.673 121.960 121.300 -0.021 0.000 2.342 6 W HA -0.128 4.534 4.660 0.003 0.000 0.297 6 W C 1.292 177.797 176.519 -0.023 0.000 1.213 6 W CA 0.299 57.632 57.345 -0.020 0.000 1.251 6 W CB -0.067 29.386 29.460 -0.013 0.000 1.136 6 W HN 0.195 nan 8.180 nan 0.000 0.526 7 Q N -0.673 119.237 119.800 0.183 0.000 2.486 7 Q HA 0.339 4.681 4.340 0.003 0.000 0.274 7 Q C 0.056 176.068 176.000 0.021 0.000 1.076 7 Q CA -0.895 54.962 55.803 0.091 0.000 0.872 7 Q CB 0.674 29.465 28.738 0.088 0.000 1.383 7 Q HN -0.168 nan 8.270 nan 0.000 0.478 8 R N 1.715 122.209 120.500 -0.009 0.000 2.590 8 R HA 0.174 4.516 4.340 0.003 0.000 0.274 8 R C -2.077 174.193 176.300 -0.049 0.000 1.061 8 R CA -1.383 54.679 56.100 -0.063 0.000 1.081 8 R CB -0.373 29.859 30.300 -0.112 0.000 0.984 8 R HN 0.426 nan 8.270 nan 0.000 0.448 9 P HA 0.134 nan 4.420 nan 0.000 0.244 9 P C -0.615 176.659 177.300 -0.045 0.000 1.769 9 P CA -0.032 63.041 63.100 -0.046 0.000 1.102 9 P CB 0.072 31.738 31.700 -0.056 0.000 1.937 10 L N 3.117 124.327 121.223 -0.022 0.000 2.305 10 L HA 0.391 4.733 4.340 0.003 0.000 0.281 10 L C 0.775 177.658 176.870 0.022 0.000 1.085 10 L CA -0.501 54.340 54.840 0.002 0.000 0.813 10 L CB 1.432 43.511 42.059 0.034 0.000 1.157 10 L HN 0.146 nan 8.230 nan 0.000 0.436 11 V N -0.647 119.285 119.914 0.031 0.000 3.040 11 V HA 0.604 4.726 4.120 0.003 0.000 0.312 11 V C -0.193 175.928 176.094 0.046 0.000 1.115 11 V CA -0.660 61.660 62.300 0.034 0.000 0.998 11 V CB 1.809 33.647 31.823 0.025 0.000 1.042 11 V HN 0.592 nan 8.190 nan 0.000 0.433 12 T N 3.106 117.684 114.554 0.041 0.000 2.845 12 T HA 0.743 5.095 4.350 0.003 0.000 0.288 12 T C -0.224 174.498 174.700 0.037 0.000 0.980 12 T CA -0.071 62.052 62.100 0.039 0.000 1.071 12 T CB 0.352 69.240 68.868 0.032 0.000 0.941 12 T HN 0.833 nan 8.240 nan 0.000 0.487 13 I N 0.702 121.292 120.570 0.033 0.000 3.067 13 I HA 0.741 4.913 4.170 0.003 0.000 0.312 13 I C -0.945 175.184 176.117 0.019 0.000 1.073 13 I CA -1.289 60.028 61.300 0.029 0.000 1.016 13 I CB 2.061 40.078 38.000 0.029 0.000 1.227 13 I HN 0.335 nan 8.210 nan 0.000 0.456 14 K N 3.392 123.802 120.400 0.016 0.000 2.397 14 K HA 0.782 5.104 4.320 0.003 0.000 0.253 14 K C -1.326 175.274 176.600 0.000 0.000 0.932 14 K CA -0.619 55.672 56.287 0.007 0.000 0.795 14 K CB 2.900 35.405 32.500 0.007 0.000 1.159 14 K HN 0.790 nan 8.250 nan 0.000 0.424 15 I N -0.934 119.630 120.570 -0.011 0.000 2.753 15 I HA 0.313 4.485 4.170 0.003 0.000 0.291 15 I C 0.221 176.316 176.117 -0.037 0.000 1.425 15 I CA 0.164 61.450 61.300 -0.022 0.000 1.039 15 I CB 1.934 39.918 38.000 -0.026 0.000 1.349 15 I HN 0.826 nan 8.210 nan 0.000 0.430 16 G N 4.370 113.143 108.800 -0.044 0.000 2.233 16 G HA2 -0.071 3.891 3.960 0.003 0.000 0.270 16 G HA3 -0.071 3.891 3.960 0.003 0.000 0.270 16 G C 1.141 176.019 174.900 -0.035 0.000 1.011 16 G CA 0.672 45.741 45.100 -0.052 0.000 0.762 16 G HN 2.354 nan 8.290 nan 0.000 0.511 17 G N -1.933 106.852 108.800 -0.025 0.000 2.147 17 G HA2 -0.156 3.806 3.960 0.003 0.000 0.244 17 G HA3 -0.156 3.806 3.960 0.003 0.000 0.244 17 G C -0.003 174.886 174.900 -0.018 0.000 1.005 17 G CA 0.939 46.028 45.100 -0.018 0.000 0.713 17 G HN 1.433 nan 8.290 nan 0.000 0.515 18 Q N -0.393 119.395 119.800 -0.020 0.000 2.309 18 Q HA 0.622 4.964 4.340 0.003 0.000 0.270 18 Q C 0.174 176.166 176.000 -0.013 0.000 1.023 18 Q CA -0.811 54.980 55.803 -0.019 0.000 0.758 18 Q CB 2.265 30.987 28.738 -0.027 0.000 1.247 18 Q HN 0.291 nan 8.270 nan 0.000 0.455 19 L N 2.749 123.968 121.223 -0.008 0.000 2.416 19 L HA 0.315 4.657 4.340 0.003 0.000 0.272 19 L C 0.022 176.891 176.870 -0.001 0.000 1.161 19 L CA 0.603 55.443 54.840 -0.001 0.000 0.845 19 L CB 0.473 42.533 42.059 0.001 0.000 1.119 19 L HN 0.565 nan 8.230 nan 0.000 0.464 20 K N 2.649 123.053 120.400 0.006 0.000 2.495 20 K HA 0.394 4.716 4.320 0.003 0.000 0.268 20 K C -1.411 175.206 176.600 0.028 0.000 1.008 20 K CA -0.830 55.462 56.287 0.009 0.000 0.882 20 K CB 2.592 35.093 32.500 0.003 0.000 1.443 20 K HN 0.463 nan 8.250 nan 0.000 0.447 21 E N 0.544 120.768 120.200 0.041 0.000 2.171 21 E HA 0.596 4.948 4.350 0.003 0.000 0.271 21 E C -1.692 174.993 176.600 0.141 0.000 0.916 21 E CA -0.570 55.880 56.400 0.083 0.000 0.774 21 E CB 1.741 31.497 29.700 0.093 0.000 1.128 21 E HN 0.633 nan 8.360 nan 0.000 0.403 22 A N 3.479 126.380 122.820 0.135 0.000 2.527 22 A HA 0.607 4.929 4.320 0.003 0.000 0.293 22 A C -1.827 175.804 177.584 0.078 0.000 1.117 22 A CA -0.746 51.380 52.037 0.149 0.000 0.723 22 A CB 1.329 20.384 19.000 0.091 0.000 1.313 22 A HN 0.520 nan 8.150 nan 0.000 0.411 23 L N 0.868 122.102 121.223 0.018 0.000 2.282 23 L HA 0.502 4.844 4.340 0.003 0.000 0.288 23 L C -0.735 176.097 176.870 -0.064 0.000 1.033 23 L CA -0.325 54.451 54.840 -0.108 0.000 0.807 23 L CB 0.860 42.755 42.059 -0.273 0.000 1.209 23 L HN 0.587 nan 8.230 nan 0.000 0.423 24 L N 4.956 126.141 121.223 -0.063 0.000 2.363 24 L HA 0.233 4.575 4.340 0.003 0.000 0.286 24 L C -0.502 176.330 176.870 -0.063 0.000 1.106 24 L CA -0.102 54.709 54.840 -0.049 0.000 0.859 24 L CB 0.252 42.285 42.059 -0.044 0.000 1.223 24 L HN 0.589 nan 8.230 nan 0.000 0.446 25 D N 1.925 122.292 120.400 -0.055 0.000 2.453 25 D HA 0.103 4.745 4.640 0.003 0.000 0.238 25 D C 1.146 177.419 176.300 -0.045 0.000 1.088 25 D CA -0.427 53.537 54.000 -0.060 0.000 0.854 25 D CB 1.515 42.277 40.800 -0.064 0.000 1.076 25 D HN 0.509 nan 8.370 nan 0.000 0.533 26 T N -0.091 114.435 114.554 -0.046 0.000 3.148 26 T HA 0.117 4.470 4.350 0.003 0.000 0.253 26 T C 1.579 176.259 174.700 -0.033 0.000 1.134 26 T CA 0.474 62.553 62.100 -0.035 0.000 1.051 26 T CB 0.179 69.027 68.868 -0.033 0.000 0.959 26 T HN 0.291 nan 8.240 nan 0.000 0.525 27 G N 0.616 109.392 108.800 -0.041 0.000 2.838 27 G HA2 0.495 4.457 3.960 0.003 0.000 0.210 27 G HA3 0.495 4.457 3.960 0.003 0.000 0.210 27 G C 0.557 175.436 174.900 -0.035 0.000 1.153 27 G CA 0.024 45.101 45.100 -0.039 0.000 0.778 27 G HN 0.772 nan 8.290 nan 0.000 0.539 28 A N 0.850 123.651 122.820 -0.033 0.000 2.309 28 A HA 0.481 4.803 4.320 0.003 0.000 0.290 28 A C 0.819 178.392 177.584 -0.018 0.000 1.206 28 A CA -0.389 51.632 52.037 -0.028 0.000 0.850 28 A CB 0.576 19.561 19.000 -0.026 0.000 1.118 28 A HN 0.096 nan 8.150 nan 0.000 0.523 29 D N 1.165 121.557 120.400 -0.014 0.000 2.144 29 D HA -0.051 4.591 4.640 0.003 0.000 0.200 29 D C 0.138 176.440 176.300 0.002 0.000 0.978 29 D CA 1.427 55.424 54.000 -0.004 0.000 0.833 29 D CB 0.230 41.030 40.800 0.000 0.000 0.961 29 D HN 0.599 nan 8.370 nan 0.000 0.470 30 D N -0.473 119.928 120.400 0.002 0.000 2.467 30 D HA 0.277 4.919 4.640 0.003 0.000 0.245 30 D C -0.406 175.901 176.300 0.012 0.000 1.038 30 D CA -0.281 53.726 54.000 0.013 0.000 1.038 30 D CB 1.742 42.553 40.800 0.019 0.000 1.278 30 D HN -0.261 nan 8.370 nan 0.000 0.564 31 T N 0.650 115.218 114.554 0.023 0.000 2.758 31 T HA 0.444 4.796 4.350 0.003 0.000 0.285 31 T C -0.269 174.451 174.700 0.034 0.000 0.981 31 T CA -0.546 61.569 62.100 0.026 0.000 0.965 31 T CB 0.805 69.691 68.868 0.029 0.000 0.927 31 T HN 0.070 nan 8.240 nan 0.000 0.448 32 V N 4.962 124.895 119.914 0.031 0.000 2.487 32 V HA 0.619 4.741 4.120 0.003 0.000 0.298 32 V C -0.335 175.782 176.094 0.038 0.000 1.028 32 V CA -0.980 61.340 62.300 0.034 0.000 0.860 32 V CB 1.297 33.134 31.823 0.023 0.000 0.991 32 V HN 0.713 nan 8.190 nan 0.000 0.427 33 L N 3.035 124.277 121.223 0.031 0.000 2.303 33 L HA 0.606 4.948 4.340 0.003 0.000 0.266 33 L C 0.573 177.444 176.870 0.002 0.000 1.011 33 L CA -0.723 54.130 54.840 0.022 0.000 0.818 33 L CB 1.913 43.979 42.059 0.011 0.000 1.326 33 L HN 0.855 nan 8.230 nan 0.000 0.435 34 E N 1.063 121.254 120.200 -0.015 0.000 2.408 34 E HA -0.012 4.340 4.350 0.003 0.000 0.259 34 E C -0.467 176.111 176.600 -0.038 0.000 1.110 34 E CA -0.589 55.790 56.400 -0.034 0.000 0.929 34 E CB 0.871 30.534 29.700 -0.062 0.000 0.971 34 E HN 0.463 nan 8.360 nan 0.000 0.438 35 E N 1.534 121.709 120.200 -0.042 0.000 2.760 35 E HA -0.040 4.312 4.350 0.003 0.000 0.268 35 E C -0.262 176.307 176.600 -0.052 0.000 0.935 35 E CA 1.227 57.598 56.400 -0.048 0.000 0.960 35 E CB 0.060 29.730 29.700 -0.051 0.000 0.931 35 E HN 0.531 nan 8.360 nan 0.000 0.483 36 M N 0.405 119.969 119.600 -0.059 0.000 2.956 36 M HA 0.366 4.848 4.480 0.003 0.000 0.272 36 M C -1.136 175.111 176.300 -0.088 0.000 1.132 36 M CA -0.871 54.388 55.300 -0.070 0.000 0.805 36 M CB 1.548 34.103 32.600 -0.074 0.000 1.639 36 M HN 0.123 nan 8.290 nan 0.000 0.520 37 S N 1.348 116.994 115.700 -0.089 0.000 2.429 37 S HA 0.785 5.257 4.470 0.003 0.000 0.302 37 S C -0.928 173.566 174.600 -0.177 0.000 1.115 37 S CA -0.712 57.432 58.200 -0.094 0.000 1.095 37 S CB 0.368 63.544 63.200 -0.039 0.000 0.987 37 S HN 0.499 nan 8.310 nan 0.000 0.474 38 L N 5.821 126.841 121.223 -0.339 0.000 2.342 38 L HA 0.617 4.960 4.340 0.003 0.000 0.271 38 L C -1.948 174.785 176.870 -0.228 0.000 1.008 38 L CA -2.167 52.382 54.840 -0.485 0.000 0.818 38 L CB 1.839 43.233 42.059 -1.109 0.000 1.296 38 L HN 0.438 nan 8.230 nan 0.000 0.427 39 P HA 0.416 nan 4.420 nan 0.000 0.276 39 P C -0.062 177.335 177.300 0.161 0.000 1.244 39 P CA 0.188 63.318 63.100 0.051 0.000 0.801 39 P CB 1.466 33.179 31.700 0.021 0.000 1.006 40 G N 0.843 109.753 108.800 0.183 0.000 2.757 40 G HA2 -0.145 3.817 3.960 0.003 0.000 0.638 40 G HA3 -0.145 3.817 3.960 0.003 0.000 0.638 40 G C -0.821 174.240 174.900 0.268 0.000 1.344 40 G CA -0.789 44.429 45.100 0.196 0.000 0.855 40 G HN 0.725 nan 8.290 nan 0.000 0.537 41 R N -0.282 120.302 120.500 0.141 0.000 2.528 41 R HA 0.690 5.032 4.340 0.003 0.000 0.271 41 R C 0.478 176.769 176.300 -0.016 0.000 1.056 41 R CA 0.041 56.141 56.100 0.001 0.000 1.117 41 R CB 0.740 30.966 30.300 -0.123 0.000 1.085 41 R HN 0.723 nan 8.270 nan 0.000 0.530 42 W N 0.742 121.908 121.300 -0.222 0.000 2.975 42 W HA 0.522 5.184 4.660 0.003 0.000 0.342 42 W C -1.289 175.082 176.519 -0.248 0.000 1.168 42 W CA -1.052 56.022 57.345 -0.452 0.000 1.141 42 W CB 0.737 29.608 29.460 -0.982 0.000 1.445 42 W HN 0.336 nan 8.180 nan 0.000 0.560 43 K N 1.624 122.074 120.400 0.083 0.000 2.267 43 K HA 0.551 4.873 4.320 0.003 0.000 0.246 43 K C -2.794 174.014 176.600 0.346 0.000 0.954 43 K CA -1.943 54.371 56.287 0.046 0.000 0.824 43 K CB 2.080 34.568 32.500 -0.020 0.000 1.167 43 K HN 0.078 nan 8.250 nan 0.000 0.431 44 P HA 0.248 nan 4.420 nan 0.000 0.279 44 P C -0.900 176.490 177.300 0.150 0.000 1.239 44 P CA -0.250 63.038 63.100 0.315 0.000 0.789 44 P CB 1.140 33.014 31.700 0.290 0.000 0.933 45 K N 2.282 122.752 120.400 0.116 0.000 2.533 45 K HA 0.572 4.894 4.320 0.003 0.000 0.272 45 K C -1.217 175.443 176.600 0.100 0.000 0.985 45 K CA -0.840 55.502 56.287 0.092 0.000 0.876 45 K CB 1.672 34.221 32.500 0.082 0.000 1.452 45 K HN 0.316 nan 8.250 nan 0.000 0.439 46 M N 4.477 124.152 119.600 0.125 0.000 2.181 46 M HA 0.388 4.870 4.480 0.003 0.000 0.323 46 M C -0.402 176.063 176.300 0.275 0.000 1.004 46 M CA -0.735 54.689 55.300 0.207 0.000 0.941 46 M CB 0.944 33.667 32.600 0.205 0.000 1.579 46 M HN 0.595 nan 8.290 nan 0.000 0.427 47 I N 0.050 120.733 120.570 0.189 0.000 2.509 47 I HA 0.940 5.112 4.170 0.003 0.000 0.293 47 I C -0.191 175.738 176.117 -0.312 0.000 1.020 47 I CA -0.571 60.744 61.300 0.025 0.000 1.088 47 I CB 2.146 40.138 38.000 -0.014 0.000 1.267 47 I HN 0.640 nan 8.210 nan 0.000 0.430 48 G N 3.172 111.486 108.800 -0.809 0.000 2.441 48 G HA2 0.800 4.762 3.960 0.003 0.000 0.334 48 G HA3 0.800 4.762 3.960 0.003 0.000 0.334 48 G C -0.544 174.022 174.900 -0.557 0.000 1.161 48 G CA -0.504 43.778 45.100 -1.362 0.000 0.935 48 G HN 1.145 nan 8.290 nan 0.000 0.488 49 G N -0.855 107.698 108.800 -0.412 0.000 2.634 49 G HA2 0.432 4.395 3.960 0.003 0.000 0.309 49 G HA3 0.432 4.395 3.960 0.003 0.000 0.309 49 G C -1.371 173.441 174.900 -0.147 0.000 1.299 49 G CA -0.852 44.122 45.100 -0.210 0.000 0.798 49 G HN 0.570 nan 8.290 nan 0.000 0.490 50 I N 1.552 122.069 120.570 -0.088 0.000 2.668 50 I HA 0.376 4.549 4.170 0.003 0.000 0.285 50 I C 1.524 177.614 176.117 -0.046 0.000 1.168 50 I CA 1.963 63.230 61.300 -0.055 0.000 1.424 50 I CB 0.659 38.636 38.000 -0.039 0.000 1.377 50 I HN 1.508 nan 8.210 nan 0.000 0.560 51 G N 3.290 112.072 108.800 -0.029 0.000 2.278 51 G HA2 0.161 4.123 3.960 0.003 0.000 0.210 51 G HA3 0.161 4.123 3.960 0.003 0.000 0.210 51 G C 0.608 175.511 174.900 0.004 0.000 1.000 51 G CA -0.191 44.902 45.100 -0.010 0.000 0.635 51 G HN 1.660 nan 8.290 nan 0.000 0.495 52 G N -1.026 107.757 108.800 -0.029 0.000 2.396 52 G HA2 0.342 4.304 3.960 0.003 0.000 0.254 52 G HA3 0.342 4.304 3.960 0.003 0.000 0.254 52 G C -0.401 174.442 174.900 -0.096 0.000 1.248 52 G CA -0.241 44.880 45.100 0.035 0.000 1.033 52 G HN 1.061 nan 8.290 nan 0.000 0.502 53 F N 1.012 120.966 119.950 0.006 0.000 2.379 53 F HA 0.718 5.246 4.527 0.001 0.000 0.332 53 F C 1.220 177.024 175.800 0.006 0.000 1.096 53 F CA -0.156 57.848 58.000 0.007 0.000 1.105 53 F CB 1.542 40.547 39.000 0.008 0.000 1.189 53 F HN 0.589 nan 8.300 nan 0.000 0.515 54 I N 0.105 120.749 120.570 0.123 0.000 2.545 54 I HA 0.485 4.657 4.170 0.003 0.000 0.292 54 I C -1.022 175.149 176.117 0.091 0.000 1.040 54 I CA -1.033 60.316 61.300 0.081 0.000 1.068 54 I CB 1.985 40.001 38.000 0.027 0.000 1.251 54 I HN 0.473 nan 8.210 nan 0.000 0.424 55 K N 5.204 125.646 120.400 0.070 0.000 2.298 55 K HA 0.551 4.873 4.320 0.003 0.000 0.280 55 K C -0.663 175.948 176.600 0.019 0.000 1.032 55 K CA -0.360 55.961 56.287 0.058 0.000 0.958 55 K CB 1.499 34.025 32.500 0.043 0.000 0.978 55 K HN 0.669 nan 8.250 nan 0.000 0.472 56 V N 0.935 120.860 119.914 0.018 0.000 3.102 56 V HA 0.605 4.727 4.120 0.003 0.000 0.312 56 V C -0.975 175.089 176.094 -0.051 0.000 1.135 56 V CA -1.202 61.086 62.300 -0.020 0.000 1.022 56 V CB 1.913 33.740 31.823 0.008 0.000 1.056 56 V HN 0.749 nan 8.190 nan 0.000 0.436 57 R N 2.097 122.512 120.500 -0.141 0.000 2.295 57 R HA 0.445 4.787 4.340 0.003 0.000 0.324 57 R C -0.569 175.662 176.300 -0.115 0.000 0.968 57 R CA -0.426 55.520 56.100 -0.256 0.000 0.837 57 R CB 1.644 31.482 30.300 -0.770 0.000 1.133 57 R HN 0.931 nan 8.270 nan 0.000 0.450 58 Q N 4.117 123.902 119.800 -0.024 0.000 2.331 58 Q HA 0.180 4.522 4.340 0.003 0.000 0.257 58 Q C -1.420 174.536 176.000 -0.073 0.000 0.957 58 Q CA -0.423 55.385 55.803 0.009 0.000 0.923 58 Q CB 0.736 29.507 28.738 0.055 0.000 1.212 58 Q HN 0.508 nan 8.270 nan 0.000 0.443 59 Y N 2.473 122.850 120.300 0.129 0.000 2.330 59 Y HA 0.333 4.885 4.550 0.003 0.000 0.336 59 Y C -0.116 175.831 175.900 0.079 0.000 1.036 59 Y CA -0.568 57.604 58.100 0.120 0.000 1.125 59 Y CB 1.399 39.917 38.460 0.096 0.000 1.194 59 Y HN 0.640 nan 8.280 nan 0.000 0.469 60 D N 1.296 121.819 120.400 0.205 0.000 2.326 60 D HA 0.212 4.854 4.640 0.003 0.000 0.248 60 D C -0.505 175.865 176.300 0.116 0.000 1.001 60 D CA -0.642 53.434 54.000 0.128 0.000 0.961 60 D CB 1.244 42.095 40.800 0.084 0.000 1.183 60 D HN 0.532 nan 8.370 nan 0.000 0.502 61 Q N -0.239 119.609 119.800 0.081 0.000 2.439 61 Q HA -0.159 4.183 4.340 0.003 0.000 0.325 61 Q C -0.686 175.352 176.000 0.063 0.000 1.372 61 Q CA 0.447 56.288 55.803 0.063 0.000 0.909 61 Q CB -0.788 27.983 28.738 0.055 0.000 1.167 61 Q HN 0.333 nan 8.270 nan 0.000 0.418 62 I N 0.744 121.352 120.570 0.064 0.000 2.392 62 I HA 0.292 4.464 4.170 0.003 0.000 0.295 62 I C 0.538 176.674 176.117 0.031 0.000 0.985 62 I CA -0.657 60.670 61.300 0.045 0.000 1.221 62 I CB 1.298 39.325 38.000 0.045 0.000 1.366 62 I HN 0.258 nan 8.210 nan 0.000 0.467 63 L N 6.719 127.953 121.223 0.019 0.000 2.305 63 L HA 0.475 4.818 4.340 0.003 0.000 0.281 63 L C -0.588 176.291 176.870 0.014 0.000 1.085 63 L CA -0.137 54.713 54.840 0.018 0.000 0.813 63 L CB 0.714 42.781 42.059 0.013 0.000 1.157 63 L HN 0.412 nan 8.230 nan 0.000 0.436 64 I N 4.349 124.932 120.570 0.021 0.000 2.619 64 I HA 0.293 4.465 4.170 0.003 0.000 0.292 64 I C -0.746 175.390 176.117 0.033 0.000 1.100 64 I CA -0.605 60.708 61.300 0.022 0.000 1.043 64 I CB 2.356 40.370 38.000 0.023 0.000 1.239 64 I HN 0.607 nan 8.210 nan 0.000 0.420 65 E N 5.898 126.117 120.200 0.032 0.000 2.073 65 E HA 0.413 4.765 4.350 0.003 0.000 0.269 65 E C -0.992 175.641 176.600 0.055 0.000 0.917 65 E CA -0.431 55.995 56.400 0.044 0.000 0.757 65 E CB 2.213 31.930 29.700 0.028 0.000 1.111 65 E HN 0.441 nan 8.360 nan 0.000 0.410 66 I N 2.575 123.195 120.570 0.083 0.000 2.382 66 I HA 0.256 4.428 4.170 0.003 0.000 0.286 66 I C -0.566 175.621 176.117 0.118 0.000 1.002 66 I CA -0.384 60.961 61.300 0.075 0.000 1.135 66 I CB 0.664 38.690 38.000 0.043 0.000 1.288 66 I HN 0.669 nan 8.210 nan 0.000 0.448 67 C N 5.639 124.998 119.300 0.098 0.000 4.354 67 C HA -0.115 4.347 4.460 0.003 0.000 0.307 67 C C 1.497 176.600 174.990 0.188 0.000 1.318 67 C CA 0.447 59.544 59.018 0.132 0.000 2.060 67 C CB -2.827 24.994 27.740 0.134 0.000 1.283 67 C HN 1.580 nan 8.230 nan 0.000 0.723 68 G N -0.051 108.804 108.800 0.090 0.000 2.296 68 G HA2 -0.283 3.679 3.960 0.003 0.000 0.282 68 G HA3 -0.283 3.679 3.960 0.003 0.000 0.282 68 G C -0.300 174.570 174.900 -0.050 0.000 1.014 68 G CA 1.087 46.197 45.100 0.017 0.000 0.812 68 G HN 1.022 nan 8.290 nan 0.000 0.508 69 H N -0.348 118.726 119.070 0.007 0.000 2.511 69 H HA 0.510 5.068 4.556 0.004 0.000 0.328 69 H C 0.524 175.856 175.328 0.007 0.000 1.044 69 H CA -0.583 55.469 56.048 0.007 0.000 1.212 69 H CB 1.030 30.796 29.762 0.007 0.000 1.428 69 H HN 0.216 nan 8.280 nan 0.000 0.483 70 K N 1.930 122.375 120.400 0.075 0.000 2.258 70 K HA 0.650 4.972 4.320 0.003 0.000 0.264 70 K C -0.847 175.802 176.600 0.082 0.000 1.007 70 K CA -0.224 56.099 56.287 0.059 0.000 0.941 70 K CB 0.741 33.257 32.500 0.027 0.000 0.966 70 K HN 0.697 nan 8.250 nan 0.000 0.480 71 A N 3.065 125.919 122.820 0.058 0.000 2.565 71 A HA 0.389 4.711 4.320 0.003 0.000 0.298 71 A C -1.647 175.959 177.584 0.037 0.000 1.062 71 A CA -0.766 51.300 52.037 0.049 0.000 0.723 71 A CB 0.905 19.934 19.000 0.048 0.000 1.282 71 A HN 0.651 nan 8.150 nan 0.000 0.400 72 I N 1.367 121.958 120.570 0.034 0.000 2.693 72 I HA 0.899 5.071 4.170 0.003 0.000 0.303 72 I C 0.163 176.301 176.117 0.035 0.000 1.025 72 I CA 0.479 61.798 61.300 0.033 0.000 1.086 72 I CB 2.086 40.104 38.000 0.031 0.000 1.268 72 I HN 1.496 nan 8.210 nan 0.000 0.440 73 G N 3.704 112.529 108.800 0.041 0.000 2.321 73 G HA2 0.111 4.073 3.960 0.003 0.000 0.298 73 G HA3 0.111 4.073 3.960 0.003 0.000 0.298 73 G C -1.188 173.747 174.900 0.058 0.000 1.385 73 G CA -0.703 44.423 45.100 0.044 0.000 0.856 73 G HN 0.559 nan 8.290 nan 0.000 0.584 74 T N 0.044 114.634 114.554 0.060 0.000 2.916 74 T HA 0.470 4.822 4.350 0.003 0.000 0.303 74 T C 0.016 174.768 174.700 0.086 0.000 1.025 74 T CA 0.278 62.426 62.100 0.079 0.000 1.142 74 T CB 0.954 69.865 68.868 0.071 0.000 0.947 74 T HN 0.726 nan 8.240 nan 0.000 0.544 75 V N 5.358 125.348 119.914 0.126 0.000 2.638 75 V HA 0.472 4.594 4.120 0.003 0.000 0.306 75 V C -0.484 175.711 176.094 0.169 0.000 1.052 75 V CA -0.864 61.508 62.300 0.120 0.000 0.885 75 V CB 1.831 33.715 31.823 0.101 0.000 0.999 75 V HN 0.672 nan 8.190 nan 0.000 0.424 76 L N 5.118 126.411 121.223 0.116 0.000 2.296 76 L HA 0.690 5.032 4.340 0.003 0.000 0.286 76 L C -0.537 176.387 176.870 0.090 0.000 1.023 76 L CA -0.793 54.111 54.840 0.108 0.000 0.812 76 L CB 1.769 43.866 42.059 0.062 0.000 1.223 76 L HN 0.292 nan 8.230 nan 0.000 0.421 77 V N 2.393 122.369 119.914 0.104 0.000 2.398 77 V HA 0.920 5.042 4.120 0.003 0.000 0.286 77 V C 0.460 176.545 176.094 -0.015 0.000 1.026 77 V CA 0.012 62.343 62.300 0.052 0.000 0.868 77 V CB 1.285 33.169 31.823 0.101 0.000 0.982 77 V HN 0.993 nan 8.190 nan 0.000 0.443 78 G N 5.431 114.218 108.800 -0.021 0.000 2.489 78 G HA2 0.432 4.394 3.960 0.003 0.000 0.305 78 G HA3 0.432 4.394 3.960 0.003 0.000 0.305 78 G C -2.995 171.889 174.900 -0.027 0.000 1.311 78 G CA -0.511 44.568 45.100 -0.036 0.000 0.813 78 G HN 0.370 nan 8.290 nan 0.000 0.480 79 P HA 0.154 nan 4.420 nan 0.000 0.261 79 P C 0.473 177.768 177.300 -0.010 0.000 1.650 79 P CA 0.270 63.360 63.100 -0.018 0.000 0.846 79 P CB -0.373 31.319 31.700 -0.012 0.000 1.758 80 T N 2.073 116.624 114.554 -0.006 0.000 2.919 80 T HA 0.167 4.519 4.350 0.003 0.000 0.302 80 T C -0.755 173.949 174.700 0.007 0.000 1.031 80 T CA -1.446 60.659 62.100 0.009 0.000 1.127 80 T CB 0.399 69.282 68.868 0.025 0.000 0.952 80 T HN 0.089 nan 8.240 nan 0.000 0.540 81 P HA 0.090 nan 4.420 nan 0.000 0.217 81 P C 0.054 177.369 177.300 0.025 0.000 1.151 81 P CA 0.837 63.955 63.100 0.029 0.000 0.828 81 P CB 0.198 31.941 31.700 0.072 0.000 0.788 82 F N -0.570 119.370 119.950 -0.017 0.000 2.599 82 F HA 0.380 4.909 4.527 0.002 0.000 0.311 82 F C -0.064 175.727 175.800 -0.015 0.000 1.076 82 F CA -1.257 56.734 58.000 -0.015 0.000 0.937 82 F CB 1.651 40.642 39.000 -0.014 0.000 1.282 82 F HN -0.371 nan 8.300 nan 0.000 0.460 83 N N 2.260 121.193 118.700 0.389 0.000 2.470 83 N HA 0.352 5.094 4.740 0.003 0.000 0.268 83 N C -1.277 174.378 175.510 0.241 0.000 1.136 83 N CA 0.090 53.280 53.050 0.233 0.000 0.961 83 N CB 1.646 40.227 38.487 0.157 0.000 1.067 83 N HN 0.228 nan 8.380 nan 0.000 0.468 84 V N 4.003 123.986 119.914 0.117 0.000 2.525 84 V HA 0.314 4.436 4.120 0.003 0.000 0.299 84 V C -0.143 175.970 176.094 0.030 0.000 1.034 84 V CA -0.822 61.510 62.300 0.053 0.000 0.863 84 V CB 1.909 33.750 31.823 0.030 0.000 0.999 84 V HN 0.414 nan 8.190 nan 0.000 0.423 85 I N 4.649 125.228 120.570 0.016 0.000 2.301 85 I HA 0.424 4.596 4.170 0.003 0.000 0.292 85 I C 1.055 177.170 176.117 -0.003 0.000 1.046 85 I CA 0.435 61.741 61.300 0.009 0.000 1.282 85 I CB 0.834 38.838 38.000 0.007 0.000 1.409 85 I HN 0.701 nan 8.210 nan 0.000 0.484 86 G N 5.774 114.575 108.800 0.001 0.000 2.557 86 G HA2 0.343 4.305 3.960 0.003 0.000 0.292 86 G HA3 0.343 4.305 3.960 0.003 0.000 0.292 86 G C 0.942 175.839 174.900 -0.006 0.000 1.237 86 G CA -0.520 44.577 45.100 -0.005 0.000 0.978 86 G HN 0.585 nan 8.290 nan 0.000 0.498 87 R N 0.154 120.650 120.500 -0.007 0.000 2.139 87 R HA -0.163 4.179 4.340 0.003 0.000 0.243 87 R C 2.509 178.808 176.300 -0.001 0.000 1.145 87 R CA 1.483 57.578 56.100 -0.007 0.000 0.976 87 R CB -0.243 30.053 30.300 -0.006 0.000 0.866 87 R HN 0.736 nan 8.270 nan 0.000 0.449 88 N N 1.425 120.128 118.700 0.005 0.000 2.091 88 N HA -0.233 4.509 4.740 0.003 0.000 0.193 88 N C 1.352 176.869 175.510 0.012 0.000 1.021 88 N CA 1.731 54.788 53.050 0.012 0.000 0.862 88 N CB -0.161 38.338 38.487 0.019 0.000 1.018 88 N HN 0.334 nan 8.380 nan 0.000 0.429 89 L N -0.332 120.896 121.223 0.009 0.000 2.638 89 L HA 0.250 4.592 4.340 0.003 0.000 0.232 89 L C 2.286 179.153 176.870 -0.005 0.000 1.099 89 L CA -0.135 54.710 54.840 0.009 0.000 0.883 89 L CB 0.053 42.121 42.059 0.015 0.000 1.136 89 L HN 0.007 nan 8.230 nan 0.000 0.492 90 L N 0.266 121.482 121.223 -0.012 0.000 2.141 90 L HA -0.143 4.199 4.340 0.003 0.000 0.209 90 L C 2.820 179.672 176.870 -0.030 0.000 1.094 90 L CA 1.816 56.639 54.840 -0.027 0.000 0.763 90 L CB -0.771 41.271 42.059 -0.027 0.000 0.908 90 L HN 0.440 nan 8.230 nan 0.000 0.437 91 T N -3.487 111.058 114.554 -0.016 0.000 2.737 91 T HA -0.205 4.147 4.350 0.003 0.000 0.265 91 T C 1.819 176.513 174.700 -0.011 0.000 1.038 91 T CA 0.693 62.785 62.100 -0.012 0.000 1.144 91 T CB -0.312 68.555 68.868 -0.003 0.000 0.866 91 T HN 0.209 nan 8.240 nan 0.000 0.434 92 Q N 1.655 121.453 119.800 -0.003 0.000 2.248 92 Q HA -0.034 4.308 4.340 0.003 0.000 0.208 92 Q C 2.239 178.243 176.000 0.007 0.000 0.984 92 Q CA 1.270 57.078 55.803 0.009 0.000 0.875 92 Q CB -0.660 28.089 28.738 0.019 0.000 0.910 92 Q HN 0.915 nan 8.270 nan 0.000 0.433 93 I N -4.617 115.931 120.570 -0.036 0.000 3.914 93 I HA 0.435 4.607 4.170 0.003 0.000 0.333 93 I C 0.636 176.669 176.117 -0.140 0.000 1.449 93 I CA 0.193 61.429 61.300 -0.107 0.000 1.135 93 I CB -0.048 37.804 38.000 -0.248 0.000 1.073 93 I HN 0.072 nan 8.210 nan 0.000 0.401 94 G N 1.738 110.500 108.800 -0.063 0.000 2.273 94 G HA2 -0.307 3.655 3.960 0.003 0.000 0.280 94 G HA3 -0.307 3.655 3.960 0.003 0.000 0.280 94 G C 0.165 175.030 174.900 -0.060 0.000 1.047 94 G CA 0.187 45.259 45.100 -0.047 0.000 0.869 94 G HN 0.614 nan 8.290 nan 0.000 0.502 95 C N 1.529 120.790 119.300 -0.065 0.000 2.593 95 C HA 0.810 5.272 4.460 0.003 0.000 0.409 95 C C 1.247 176.218 174.990 -0.032 0.000 1.304 95 C CA 0.713 59.697 59.018 -0.057 0.000 2.007 95 C CB -0.247 27.457 27.740 -0.061 0.000 2.614 95 C HN 1.004 nan 8.230 nan 0.000 0.585 96 T N 4.041 118.580 114.554 -0.024 0.000 2.907 96 T HA 0.685 5.037 4.350 0.003 0.000 0.290 96 T C -1.069 173.634 174.700 0.005 0.000 1.066 96 T CA -0.883 61.212 62.100 -0.009 0.000 1.012 96 T CB 1.339 70.201 68.868 -0.010 0.000 1.184 96 T HN 0.409 nan 8.240 nan 0.000 0.522 97 L N 1.673 122.914 121.223 0.029 0.000 2.333 97 L HA 0.643 4.985 4.340 0.003 0.000 0.280 97 L C -0.925 176.009 176.870 0.107 0.000 1.004 97 L CA -0.508 54.377 54.840 0.075 0.000 0.820 97 L CB 1.210 43.337 42.059 0.114 0.000 1.247 97 L HN 0.837 nan 8.230 nan 0.000 0.416 98 N N 4.000 122.777 118.700 0.129 0.000 2.229 98 N HA 0.853 5.595 4.740 0.003 0.000 0.298 98 N C -1.290 174.357 175.510 0.228 0.000 1.114 98 N CA -0.391 52.706 53.050 0.078 0.000 0.776 98 N CB 2.099 40.591 38.487 0.009 0.000 1.501 98 N HN 0.430 nan 8.380 nan 0.000 0.474 99 F N 0.000 119.928 119.950 -0.036 0.000 2.286 99 F HA 0.000 4.530 4.527 0.004 0.000 0.279 99 F CA 0.000 57.976 58.000 -0.040 0.000 1.383 99 F CB 0.000 38.970 39.000 -0.050 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574