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 2qa4_1_I DATA FIRST_RESID 5 DATA SEQUENCE IEVLVPGGEA NPGPPLGPEL XXXPVDVQAV VQEINDQTAX XXXXEVPVTV DATA SEQUENCE KYDDDGSFEI EVGVPPTAEL IKDEAGFETG SGEPQEDFVA DLSVDQVKQI DATA SEQUENCE AEQKHPDLLS YDLTNAAKEV VGTCTS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.123 176.117 0.011 0.000 1.063 5 I CA 0.000 61.311 61.300 0.018 0.000 1.566 5 I CB 0.000 37.957 38.000 -0.072 0.000 1.214 6 E N 5.478 125.686 120.200 0.013 0.000 2.158 6 E HA 0.854 5.204 4.350 0.000 0.000 0.271 6 E C -1.370 175.226 176.600 -0.007 0.000 0.911 6 E CA -0.637 55.768 56.400 0.008 0.000 0.767 6 E CB 2.251 31.962 29.700 0.019 0.000 1.120 6 E HN 0.361 nan 8.360 nan 0.000 0.405 7 V N 1.659 121.565 119.914 -0.014 0.000 3.232 7 V HA 0.440 4.560 4.120 0.000 0.000 0.303 7 V C -1.016 175.068 176.094 -0.017 0.000 1.311 7 V CA -1.164 61.124 62.300 -0.019 0.000 1.061 7 V CB 1.766 33.570 31.823 -0.032 0.000 1.085 7 V HN 0.686 nan 8.190 nan 0.000 0.447 8 L N 0.360 121.573 121.223 -0.017 0.000 2.341 8 L HA 0.985 5.325 4.340 0.000 0.000 0.278 8 L C -0.721 176.138 176.870 -0.019 0.000 1.005 8 L CA -0.578 54.253 54.840 -0.014 0.000 0.818 8 L CB 1.648 43.701 42.059 -0.010 0.000 1.259 8 L HN 0.373 nan 8.230 nan 0.000 0.418 9 V N 4.110 124.012 119.914 -0.019 0.000 2.577 9 V HA 0.602 4.722 4.120 0.000 0.000 0.303 9 V C -2.132 173.951 176.094 -0.017 0.000 1.042 9 V CA -1.773 60.514 62.300 -0.022 0.000 0.872 9 V CB 2.404 34.209 31.823 -0.029 0.000 0.998 9 V HN 0.794 nan 8.190 nan 0.000 0.423 10 P HA 0.067 nan 4.420 nan 0.000 0.268 10 P C 0.862 178.154 177.300 -0.014 0.000 1.189 10 P CA 1.054 64.146 63.100 -0.014 0.000 0.771 10 P CB 0.399 32.090 31.700 -0.015 0.000 0.822 11 G N 2.140 110.933 108.800 -0.012 0.000 2.844 11 G HA2 -0.188 3.772 3.960 0.000 0.000 0.438 11 G HA3 -0.188 3.772 3.960 0.000 0.000 0.438 11 G C 0.635 175.529 174.900 -0.010 0.000 0.963 11 G CA 0.411 45.505 45.100 -0.011 0.000 0.981 11 G HN 0.757 nan 8.290 nan 0.000 0.951 12 G N 0.458 109.252 108.800 -0.010 0.000 2.690 12 G HA2 0.485 4.445 3.960 0.000 0.000 0.294 12 G HA3 0.485 4.445 3.960 0.000 0.000 0.294 12 G C 0.027 174.921 174.900 -0.010 0.000 0.793 12 G CA 0.849 45.944 45.100 -0.008 0.000 1.818 12 G HN 0.972 nan 8.290 nan 0.000 0.515 13 E N 0.756 120.949 120.200 -0.011 0.000 2.425 13 E HA 0.861 5.211 4.350 0.000 0.000 0.272 13 E C -0.467 176.123 176.600 -0.017 0.000 1.061 13 E CA -0.469 55.922 56.400 -0.014 0.000 0.877 13 E CB 0.862 30.552 29.700 -0.016 0.000 1.590 13 E HN 1.103 nan 8.360 nan 0.000 0.462 14 A N 0.403 123.210 122.820 -0.021 0.000 2.415 14 A HA 0.478 4.798 4.320 0.000 0.000 0.294 14 A C -1.375 176.191 177.584 -0.031 0.000 1.019 14 A CA -0.526 51.494 52.037 -0.029 0.000 0.603 14 A CB -0.008 18.977 19.000 -0.026 0.000 1.382 14 A HN 1.419 nan 8.150 nan 0.000 0.483 15 N N -0.657 118.020 118.700 -0.040 0.000 2.684 15 N HA -0.139 4.601 4.740 0.000 0.000 0.284 15 N C -2.512 172.978 175.510 -0.033 0.000 1.067 15 N CA 0.802 53.828 53.050 -0.040 0.000 0.791 15 N CB -1.488 36.978 38.487 -0.036 0.000 0.934 15 N HN 0.400 nan 8.380 nan 0.000 0.566 16 P HA 0.367 nan 4.420 nan 0.000 0.292 16 P C 1.124 178.405 177.300 -0.032 0.000 1.308 16 P CA -0.493 62.589 63.100 -0.030 0.000 0.933 16 P CB 1.284 32.966 31.700 -0.029 0.000 1.217 17 G N 1.332 110.116 108.800 -0.027 0.000 2.422 17 G HA2 -0.125 3.835 3.960 0.000 0.000 0.218 17 G HA3 -0.125 3.835 3.960 0.000 0.000 0.218 17 G C -1.131 173.752 174.900 -0.029 0.000 1.146 17 G CA 0.928 46.011 45.100 -0.027 0.000 0.769 17 G HN 0.443 nan 8.290 nan 0.000 0.547 18 P HA 0.088 nan 4.420 nan 0.000 0.217 18 P C -1.326 175.954 177.300 -0.034 0.000 1.153 18 P CA 0.849 63.932 63.100 -0.028 0.000 0.843 18 P CB -0.208 31.478 31.700 -0.024 0.000 0.794 19 P HA 0.110 nan 4.420 nan 0.000 0.232 19 P C 1.122 178.385 177.300 -0.060 0.000 1.170 19 P CA 0.647 63.721 63.100 -0.045 0.000 0.824 19 P CB 0.101 31.777 31.700 -0.041 0.000 0.896 20 L N -1.271 119.914 121.223 -0.064 0.000 2.575 20 L HA 0.406 4.746 4.340 0.000 0.000 0.228 20 L C 2.213 179.034 176.870 -0.082 0.000 1.075 20 L CA 0.853 55.643 54.840 -0.084 0.000 0.867 20 L CB -0.920 41.086 42.059 -0.089 0.000 1.097 20 L HN -0.078 nan 8.230 nan 0.000 0.485 21 G N 0.280 109.042 108.800 -0.063 0.000 2.404 21 G HA2 -0.083 3.877 3.960 0.000 0.000 0.214 21 G HA3 -0.083 3.877 3.960 0.000 0.000 0.214 21 G C -0.508 174.359 174.900 -0.056 0.000 1.189 21 G CA 0.713 45.780 45.100 -0.055 0.000 0.789 21 G HN 0.330 nan 8.290 nan 0.000 0.533 22 P HA 0.169 nan 4.420 nan 0.000 0.220 22 P C 1.514 178.779 177.300 -0.059 0.000 1.154 22 P CA 0.772 63.844 63.100 -0.047 0.000 0.830 22 P CB 0.272 31.950 31.700 -0.037 0.000 0.803 23 E N -0.912 119.246 120.200 -0.069 0.000 2.008 23 E HA 0.084 4.434 4.350 0.000 0.000 0.191 23 E C 0.406 176.932 176.600 -0.124 0.000 0.986 23 E CA 0.701 57.051 56.400 -0.084 0.000 0.807 23 E CB 0.066 29.720 29.700 -0.076 0.000 0.766 23 E HN -0.068 nan 8.360 nan 0.000 0.450 29 V N -0.080 119.892 119.914 0.097 0.000 2.328 29 V HA 0.758 4.878 4.120 0.000 0.000 0.278 29 V C -0.507 175.670 176.094 0.137 0.000 1.021 29 V CA -0.311 62.048 62.300 0.099 0.000 0.838 29 V CB 1.306 33.194 31.823 0.107 0.000 0.999 29 V HN 0.811 nan 8.190 nan 0.000 0.447 30 D N 1.979 122.426 120.400 0.079 0.000 7.496 30 D HA -0.161 4.479 4.640 0.000 0.000 0.252 30 D C -1.019 175.269 176.300 -0.019 0.000 2.088 30 D CA 0.205 54.253 54.000 0.079 0.000 1.915 30 D CB -1.026 39.794 40.800 0.034 0.000 0.793 30 D HN 0.783 nan 8.370 nan 0.000 0.499 31 V N 3.267 123.125 119.914 -0.092 0.000 2.914 31 V HA 0.467 4.587 4.120 0.000 0.000 0.314 31 V C 0.734 176.790 176.094 -0.062 0.000 1.084 31 V CA 0.014 62.228 62.300 -0.143 0.000 0.963 31 V CB 1.594 33.275 31.823 -0.236 0.000 1.025 31 V HN 0.785 nan 8.190 nan 0.000 0.432 32 Q N 2.065 121.841 119.800 -0.041 0.000 2.493 32 Q HA -0.234 4.106 4.340 0.000 0.000 0.278 32 Q C 0.377 176.408 176.000 0.051 0.000 1.198 32 Q CA 0.811 56.617 55.803 0.004 0.000 0.880 32 Q CB -1.447 27.292 28.738 0.001 0.000 1.260 32 Q HN 1.040 nan 8.270 nan 0.000 0.470 33 A N -1.684 121.190 122.820 0.090 0.000 2.167 33 A HA 0.231 4.551 4.320 0.000 0.000 0.184 33 A C 1.316 179.057 177.584 0.260 0.000 1.675 33 A CA 0.572 52.742 52.037 0.221 0.000 1.215 33 A CB 0.372 19.592 19.000 0.366 0.000 1.427 33 A HN 0.128 nan 8.150 nan 0.000 0.457 34 V N 0.220 120.084 119.914 -0.083 0.000 2.343 34 V HA -0.205 3.915 4.120 0.000 0.000 0.247 34 V C 2.465 178.504 176.094 -0.092 0.000 1.051 34 V CA 2.230 64.303 62.300 -0.379 0.000 1.036 34 V CB -0.805 30.597 31.823 -0.701 0.000 0.654 34 V HN 0.306 nan 8.190 nan 0.000 0.451 35 V N -0.162 119.707 119.914 -0.075 0.000 2.332 35 V HA -0.288 3.832 4.120 0.000 0.000 0.248 35 V C 2.150 178.247 176.094 0.006 0.000 1.055 35 V CA 1.941 64.219 62.300 -0.036 0.000 1.038 35 V CB -0.633 31.169 31.823 -0.035 0.000 0.651 35 V HN 0.629 nan 8.190 nan 0.000 0.450 36 Q N -0.818 119.003 119.800 0.035 0.000 2.291 36 Q HA -0.004 4.336 4.340 0.000 0.000 0.211 36 Q C 1.636 177.674 176.000 0.062 0.000 0.925 36 Q CA 0.211 56.041 55.803 0.045 0.000 0.949 36 Q CB 0.226 28.994 28.738 0.050 0.000 1.015 36 Q HN 0.562 nan 8.270 nan 0.000 0.477 37 E N 0.044 120.288 120.200 0.074 0.000 2.502 37 E HA -0.012 4.338 4.350 0.000 0.000 0.206 37 E C 1.341 177.978 176.600 0.061 0.000 0.821 37 E CA 0.115 56.569 56.400 0.090 0.000 1.354 37 E CB 0.338 30.144 29.700 0.177 0.000 1.336 37 E HN 0.316 nan 8.360 nan 0.000 0.675 38 I N 3.492 124.086 120.570 0.040 0.000 2.286 38 I HA -0.175 3.995 4.170 0.000 0.000 0.245 38 I C 1.912 178.035 176.117 0.010 0.000 1.104 38 I CA 1.719 63.030 61.300 0.018 0.000 1.397 38 I CB -0.429 37.566 38.000 -0.009 0.000 1.072 38 I HN 0.135 nan 8.210 nan 0.000 0.417 39 N N -0.041 118.663 118.700 0.007 0.000 2.270 39 N HA -0.209 4.531 4.740 0.000 0.000 0.181 39 N C 1.349 176.863 175.510 0.007 0.000 1.016 39 N CA 1.654 54.706 53.050 0.003 0.000 0.870 39 N CB -0.808 37.679 38.487 -0.000 0.000 0.979 39 N HN 0.318 nan 8.380 nan 0.000 0.431 40 D N 1.078 121.486 120.400 0.014 0.000 2.104 40 D HA -0.210 4.430 4.640 0.000 0.000 0.194 40 D C 2.145 178.452 176.300 0.012 0.000 0.994 40 D CA 2.046 56.055 54.000 0.015 0.000 0.830 40 D CB -0.170 40.645 40.800 0.024 0.000 0.959 40 D HN 0.743 nan 8.370 nan 0.000 0.452 41 Q N -1.002 118.806 119.800 0.014 0.000 2.354 41 Q HA 0.051 4.391 4.340 0.000 0.000 0.203 41 Q C 1.535 177.537 176.000 0.002 0.000 0.933 41 Q CA 1.136 56.945 55.803 0.010 0.000 0.901 41 Q CB -0.198 28.550 28.738 0.016 0.000 1.007 41 Q HN 0.049 nan 8.270 nan 0.000 0.495 42 T N -0.334 114.220 114.554 0.001 0.000 3.235 42 T HA 0.546 4.896 4.350 0.000 0.000 0.251 42 T C 0.389 175.084 174.700 -0.007 0.000 1.060 42 T CA 0.136 62.234 62.100 -0.004 0.000 0.949 42 T CB -0.377 68.489 68.868 -0.004 0.000 1.020 42 T HN 0.458 nan 8.240 nan 0.000 0.564 50 V N 5.008 124.918 119.914 -0.007 0.000 2.326 50 V HA 0.204 4.324 4.120 0.000 0.000 0.249 50 V C -2.035 174.057 176.094 -0.003 0.000 1.114 50 V CA -1.145 61.152 62.300 -0.005 0.000 1.028 50 V CB -0.636 31.183 31.823 -0.005 0.000 1.170 50 V HN 0.021 nan 8.190 nan 0.000 0.494 51 P HA 0.233 nan 4.420 nan 0.000 0.267 51 P C -0.355 176.947 177.300 0.004 0.000 1.205 51 P CA 0.473 63.573 63.100 0.000 0.000 0.765 51 P CB 1.727 33.428 31.700 0.002 0.000 0.828 52 V N 0.408 120.325 119.914 0.005 0.000 3.065 52 V HA 0.846 4.966 4.120 0.000 0.000 0.312 52 V C -0.488 175.615 176.094 0.015 0.000 1.412 52 V CA -0.649 61.658 62.300 0.011 0.000 1.039 52 V CB 1.557 33.386 31.823 0.011 0.000 1.077 52 V HN 0.571 nan 8.190 nan 0.000 0.473 53 T N -0.737 113.832 114.554 0.026 0.000 2.769 53 T HA 0.703 5.053 4.350 0.000 0.000 0.306 53 T C -1.571 173.162 174.700 0.054 0.000 1.400 53 T CA -0.443 61.679 62.100 0.037 0.000 1.007 53 T CB 1.928 70.824 68.868 0.046 0.000 1.392 53 T HN 0.990 nan 8.240 nan 0.000 0.500 54 V N 2.072 122.034 119.914 0.079 0.000 2.524 54 V HA 0.551 4.671 4.120 0.000 0.000 0.297 54 V C -0.699 175.541 176.094 0.244 0.000 1.035 54 V CA -0.855 61.518 62.300 0.122 0.000 0.867 54 V CB 1.659 33.504 31.823 0.037 0.000 1.004 54 V HN 0.697 nan 8.190 nan 0.000 0.426 55 K N 5.771 126.311 120.400 0.233 0.000 2.257 55 K HA 0.360 4.680 4.320 0.000 0.000 0.270 55 K C -0.650 176.122 176.600 0.286 0.000 1.098 55 K CA -0.400 56.023 56.287 0.226 0.000 0.943 55 K CB -0.088 32.475 32.500 0.104 0.000 1.316 55 K HN 0.654 nan 8.250 nan 0.000 0.447 56 Y N 1.493 121.849 120.300 0.094 0.000 2.350 56 Y HA 0.395 4.945 4.550 0.000 0.000 0.340 56 Y C 0.010 175.949 175.900 0.067 0.000 1.006 56 Y CA -1.324 56.846 58.100 0.116 0.000 1.166 56 Y CB 0.623 39.153 38.460 0.117 0.000 1.168 56 Y HN 0.348 nan 8.280 nan 0.000 0.502 57 D N 2.379 122.821 120.400 0.070 0.000 2.228 57 D HA -0.085 4.555 4.640 0.000 0.000 0.259 57 D C 0.255 176.546 176.300 -0.016 0.000 1.249 57 D CA 0.054 54.042 54.000 -0.021 0.000 0.997 57 D CB 0.451 41.248 40.800 -0.006 0.000 1.151 57 D HN 0.777 nan 8.370 nan 0.000 0.536 58 D N -1.136 119.254 120.400 -0.017 0.000 2.301 58 D HA -0.083 4.557 4.640 0.000 0.000 0.206 58 D C 0.642 176.960 176.300 0.029 0.000 0.979 58 D CA 0.331 54.331 54.000 -0.000 0.000 0.874 58 D CB 0.042 40.832 40.800 -0.016 0.000 0.968 58 D HN 0.284 nan 8.370 nan 0.000 0.510 59 D N -1.237 119.177 120.400 0.024 0.000 2.336 59 D HA 0.156 4.796 4.640 0.000 0.000 0.229 59 D C 1.594 177.926 176.300 0.053 0.000 1.061 59 D CA 0.751 54.768 54.000 0.028 0.000 0.875 59 D CB -0.077 40.728 40.800 0.008 0.000 0.904 59 D HN 0.236 nan 8.370 nan 0.000 0.525 60 G N 0.521 109.376 108.800 0.092 0.000 2.358 60 G HA2 -0.327 3.633 3.960 0.000 0.000 0.224 60 G HA3 -0.327 3.633 3.960 0.000 0.000 0.224 60 G C 0.521 175.533 174.900 0.187 0.000 1.073 60 G CA 0.225 45.417 45.100 0.154 0.000 0.635 60 G HN 0.948 nan 8.290 nan 0.000 0.509 61 S N 1.543 117.276 115.700 0.055 0.000 2.626 61 S HA 0.426 4.896 4.470 0.000 0.000 0.303 61 S C 0.242 174.816 174.600 -0.044 0.000 1.256 61 S CA 0.389 58.523 58.200 -0.111 0.000 1.069 61 S CB -0.306 62.800 63.200 -0.156 0.000 0.807 61 S HN 1.567 nan 8.310 nan 0.000 0.500 62 F N -0.006 119.985 119.950 0.069 0.000 2.425 62 F HA 0.788 5.315 4.527 -0.000 0.000 0.331 62 F C 0.136 175.969 175.800 0.056 0.000 1.085 62 F CA -1.214 56.838 58.000 0.086 0.000 1.028 62 F CB 1.107 40.152 39.000 0.074 0.000 1.177 62 F HN 0.531 nan 8.300 nan 0.000 0.487 63 E N 4.440 124.756 120.200 0.194 0.000 2.343 63 E HA 0.270 4.620 4.350 0.000 0.000 0.260 63 E C -0.982 175.708 176.600 0.150 0.000 0.908 63 E CA -0.690 55.779 56.400 0.115 0.000 0.814 63 E CB 2.490 32.211 29.700 0.034 0.000 1.302 63 E HN 0.696 nan 8.360 nan 0.000 0.408 64 I N 0.699 121.364 120.570 0.160 0.000 3.062 64 I HA 0.495 4.665 4.170 0.000 0.000 0.316 64 I C 0.092 176.254 176.117 0.075 0.000 1.041 64 I CA -0.528 60.843 61.300 0.118 0.000 1.069 64 I CB 1.367 39.434 38.000 0.111 0.000 1.300 64 I HN 0.565 nan 8.210 nan 0.000 0.518 65 E N 2.341 122.575 120.200 0.058 0.000 2.303 65 E HA 0.711 5.061 4.350 0.000 0.000 0.254 65 E C -1.499 175.121 176.600 0.032 0.000 0.979 65 E CA -0.984 55.440 56.400 0.040 0.000 0.843 65 E CB 2.008 31.729 29.700 0.035 0.000 1.245 65 E HN 0.398 nan 8.360 nan 0.000 0.413 66 V N 0.819 120.747 119.914 0.023 0.000 2.509 66 V HA 0.396 4.516 4.120 0.000 0.000 0.289 66 V C -0.075 176.025 176.094 0.011 0.000 1.026 66 V CA -0.543 61.766 62.300 0.016 0.000 0.872 66 V CB 1.630 33.461 31.823 0.013 0.000 1.017 66 V HN 0.841 nan 8.190 nan 0.000 0.436 67 G N 4.199 113.005 108.800 0.009 0.000 2.716 67 G HA2 0.382 4.342 3.960 0.000 0.000 0.296 67 G HA3 0.382 4.342 3.960 0.000 0.000 0.296 67 G C -0.010 174.892 174.900 0.003 0.000 0.811 67 G CA -0.144 44.960 45.100 0.007 0.000 1.758 67 G HN 0.594 nan 8.290 nan 0.000 0.512 68 V N 4.709 124.623 119.914 0.001 0.000 2.485 68 V HA 0.058 4.178 4.120 0.000 0.000 0.287 68 V C -1.300 174.792 176.094 -0.003 0.000 1.022 68 V CA -1.288 61.010 62.300 -0.005 0.000 1.067 68 V CB 0.525 32.343 31.823 -0.010 0.000 0.967 68 V HN 0.511 nan 8.190 nan 0.000 0.479 69 P HA 0.041 nan 4.420 nan 0.000 0.271 69 P C -2.326 174.974 177.300 -0.000 0.000 1.212 69 P CA -0.555 62.544 63.100 -0.001 0.000 0.788 69 P CB -0.340 31.358 31.700 -0.002 0.000 0.865 70 P HA -0.005 nan 4.420 nan 0.000 0.271 70 P C 0.492 177.796 177.300 0.006 0.000 1.216 70 P CA 0.174 63.277 63.100 0.005 0.000 0.776 70 P CB 0.447 32.152 31.700 0.007 0.000 0.881 71 T N 2.507 117.065 114.554 0.007 0.000 2.665 71 T HA -0.232 4.118 4.350 0.000 0.000 0.268 71 T C 1.905 176.613 174.700 0.014 0.000 1.035 71 T CA 2.285 64.390 62.100 0.008 0.000 1.151 71 T CB -0.782 68.093 68.868 0.011 0.000 0.862 71 T HN 0.570 nan 8.240 nan 0.000 0.438 72 A N 1.156 123.986 122.820 0.016 0.000 2.054 72 A HA -0.245 4.075 4.320 0.000 0.000 0.223 72 A C 2.148 179.746 177.584 0.023 0.000 1.169 72 A CA 2.093 54.142 52.037 0.020 0.000 0.655 72 A CB -0.517 18.494 19.000 0.017 0.000 0.812 72 A HN 0.652 nan 8.150 nan 0.000 0.462 73 E N -1.148 119.063 120.200 0.018 0.000 2.251 73 E HA 0.185 4.535 4.350 0.000 0.000 0.194 73 E C 1.760 178.370 176.600 0.018 0.000 0.964 73 E CA -0.037 56.374 56.400 0.019 0.000 0.868 73 E CB -0.081 29.627 29.700 0.012 0.000 0.828 73 E HN 0.554 nan 8.360 nan 0.000 0.481 74 L N 1.329 122.559 121.223 0.012 0.000 2.261 74 L HA -0.153 4.187 4.340 0.000 0.000 0.216 74 L C 2.221 179.102 176.870 0.017 0.000 1.114 74 L CA 0.768 55.613 54.840 0.008 0.000 0.777 74 L CB -0.161 41.898 42.059 -0.001 0.000 0.910 74 L HN 0.291 nan 8.230 nan 0.000 0.440 75 I N -3.976 116.611 120.570 0.029 0.000 3.419 75 I HA -0.051 4.119 4.170 0.000 0.000 0.286 75 I C 1.832 177.990 176.117 0.069 0.000 1.268 75 I CA 0.866 62.193 61.300 0.046 0.000 1.414 75 I CB -0.209 37.819 38.000 0.048 0.000 1.074 75 I HN -0.128 nan 8.210 nan 0.000 0.457 76 K N 0.656 121.090 120.400 0.057 0.000 2.459 76 K HA 0.043 4.363 4.320 0.000 0.000 0.193 76 K C 1.008 177.632 176.600 0.040 0.000 1.030 76 K CA 0.716 57.045 56.287 0.070 0.000 1.026 76 K CB -0.100 32.432 32.500 0.054 0.000 0.809 76 K HN 0.465 nan 8.250 nan 0.000 0.504 77 D N 0.826 121.239 120.400 0.022 0.000 2.615 77 D HA -0.046 4.594 4.640 0.000 0.000 0.259 77 D C 1.457 177.755 176.300 -0.003 0.000 0.999 77 D CA 0.619 54.616 54.000 -0.005 0.000 0.938 77 D CB 0.474 41.269 40.800 -0.008 0.000 1.121 77 D HN -0.120 nan 8.370 nan 0.000 0.487 78 E N 0.669 120.880 120.200 0.018 0.000 2.077 78 E HA -0.101 4.249 4.350 0.000 0.000 0.193 78 E C 1.959 178.590 176.600 0.053 0.000 0.989 78 E CA 1.122 57.537 56.400 0.025 0.000 0.800 78 E CB -0.314 29.402 29.700 0.027 0.000 0.746 78 E HN 0.358 nan 8.360 nan 0.000 0.452 79 A N -0.022 122.860 122.820 0.103 0.000 1.897 79 A HA 0.159 4.479 4.320 0.000 0.000 0.215 79 A C 1.831 179.508 177.584 0.155 0.000 1.181 79 A CA 1.733 53.910 52.037 0.235 0.000 0.620 79 A CB -0.366 18.835 19.000 0.334 0.000 0.821 79 A HN 0.332 nan 8.150 nan 0.000 0.443 80 G N -2.492 106.298 108.800 -0.017 0.000 2.142 80 G HA2 -0.179 3.781 3.960 0.000 0.000 0.225 80 G HA3 -0.179 3.781 3.960 0.000 0.000 0.225 80 G C -0.204 174.329 174.900 -0.612 0.000 1.015 80 G CA 0.109 45.026 45.100 -0.304 0.000 0.716 80 G HN 0.434 nan 8.290 nan 0.000 0.508 81 F N 0.355 120.310 119.950 0.008 0.000 2.518 81 F HA 0.519 5.046 4.527 0.000 0.000 0.323 81 F C 1.129 176.934 175.800 0.008 0.000 1.129 81 F CA -0.685 57.321 58.000 0.010 0.000 0.920 81 F CB 1.560 40.569 39.000 0.016 0.000 1.160 81 F HN 0.173 nan 8.300 nan 0.000 0.440 82 E N 0.290 120.576 120.200 0.144 0.000 1.949 82 E HA -0.037 4.313 4.350 0.000 0.000 0.205 82 E C 0.341 176.992 176.600 0.084 0.000 0.957 82 E CA 0.811 57.262 56.400 0.085 0.000 0.886 82 E CB -1.210 28.522 29.700 0.053 0.000 0.824 82 E HN 0.421 nan 8.360 nan 0.000 0.555 83 T N 0.258 114.855 114.554 0.073 0.000 2.791 83 T HA 0.384 4.734 4.350 0.000 0.000 0.323 83 T C 0.566 175.297 174.700 0.051 0.000 1.082 83 T CA 0.198 62.328 62.100 0.051 0.000 1.084 83 T CB 0.468 69.359 68.868 0.038 0.000 0.992 83 T HN 0.491 nan 8.240 nan 0.000 0.547 84 G N 0.046 108.864 108.800 0.030 0.000 2.462 84 G HA2 0.443 4.403 3.960 0.000 0.000 0.319 84 G HA3 0.443 4.403 3.960 0.000 0.000 0.319 84 G C -0.225 174.675 174.900 0.001 0.000 1.171 84 G CA -0.618 44.494 45.100 0.020 0.000 0.920 84 G HN 0.651 nan 8.290 nan 0.000 0.499 85 S N -0.282 115.409 115.700 -0.015 0.000 2.509 85 S HA 0.248 4.718 4.470 0.000 0.000 0.287 85 S C 1.840 176.412 174.600 -0.046 0.000 1.248 85 S CA 0.277 58.450 58.200 -0.044 0.000 1.089 85 S CB 0.320 63.474 63.200 -0.077 0.000 0.900 85 S HN 0.859 nan 8.310 nan 0.000 0.496 86 G N 4.248 113.023 108.800 -0.042 0.000 2.513 86 G HA2 -0.151 3.809 3.960 0.000 0.000 0.219 86 G HA3 -0.151 3.809 3.960 0.000 0.000 0.219 86 G C 0.011 174.881 174.900 -0.050 0.000 1.160 86 G CA 0.810 45.887 45.100 -0.038 0.000 0.767 86 G HN 0.759 nan 8.290 nan 0.000 0.571 87 E N 0.758 120.912 120.200 -0.076 0.000 2.224 87 E HA 0.420 4.770 4.350 0.000 0.000 0.265 87 E C -2.708 173.804 176.600 -0.146 0.000 0.878 87 E CA -2.109 54.235 56.400 -0.094 0.000 0.759 87 E CB 3.044 32.687 29.700 -0.096 0.000 1.164 87 E HN 0.156 nan 8.360 nan 0.000 0.414 88 P HA 0.107 nan 4.420 nan 0.000 0.304 88 P C -0.528 176.615 177.300 -0.262 0.000 1.310 88 P CA -0.479 62.503 63.100 -0.197 0.000 0.796 88 P CB 0.833 32.479 31.700 -0.089 0.000 1.297 89 Q N -0.774 118.835 119.800 -0.319 0.000 2.435 89 Q HA -0.251 4.089 4.340 0.000 0.000 0.312 89 Q C 0.032 175.844 176.000 -0.312 0.000 1.333 89 Q CA 1.306 56.974 55.803 -0.225 0.000 0.883 89 Q CB -0.949 27.768 28.738 -0.035 0.000 1.170 89 Q HN 0.634 nan 8.270 nan 0.000 0.443 90 E N -0.748 119.056 120.200 -0.659 0.000 2.384 90 E HA -0.002 4.348 4.350 0.000 0.000 0.274 90 E C -1.140 175.158 176.600 -0.503 0.000 1.095 90 E CA 0.321 56.486 56.400 -0.391 0.000 1.979 90 E CB 0.040 29.605 29.700 -0.224 0.000 2.946 90 E HN 0.159 nan 8.360 nan 0.000 1.059 91 D N 0.474 120.559 120.400 -0.525 0.000 2.427 91 D HA 0.289 4.929 4.640 0.000 0.000 0.226 91 D C -1.350 174.682 176.300 -0.446 0.000 1.076 91 D CA -0.327 53.462 54.000 -0.351 0.000 0.849 91 D CB 0.171 40.859 40.800 -0.186 0.000 1.052 91 D HN -0.034 nan 8.370 nan 0.000 0.515 92 F N 2.538 122.455 119.950 -0.056 0.000 2.420 92 F HA 0.184 4.711 4.527 -0.000 0.000 0.342 92 F C 1.626 177.356 175.800 -0.116 0.000 1.113 92 F CA -0.866 57.088 58.000 -0.077 0.000 1.059 92 F CB 1.779 40.738 39.000 -0.069 0.000 1.128 92 F HN 0.224 nan 8.300 nan 0.000 0.475 93 V N -0.140 119.770 119.914 -0.007 0.000 3.431 93 V HA 0.679 4.799 4.120 0.000 0.000 0.253 93 V C 0.560 176.424 176.094 -0.383 0.000 1.184 93 V CA 0.630 62.825 62.300 -0.175 0.000 1.104 93 V CB -0.292 31.413 31.823 -0.197 0.000 0.799 93 V HN 0.746 nan 8.190 nan 0.000 0.462 94 A N -0.176 122.491 122.820 -0.256 0.000 2.602 94 A HA 0.783 5.103 4.320 0.000 0.000 0.290 94 A C -1.971 175.556 177.584 -0.095 0.000 1.114 94 A CA 0.003 51.862 52.037 -0.296 0.000 0.683 94 A CB 1.943 20.691 19.000 -0.419 0.000 1.281 94 A HN 0.239 nan 8.150 nan 0.000 0.416 95 D N 0.537 120.897 120.400 -0.067 0.000 2.318 95 D HA 0.334 4.974 4.640 0.000 0.000 0.233 95 D C -1.123 175.169 176.300 -0.013 0.000 1.348 95 D CA -0.144 53.825 54.000 -0.052 0.000 0.983 95 D CB 0.424 41.162 40.800 -0.103 0.000 1.416 95 D HN 0.499 nan 8.370 nan 0.000 0.558 96 L N 2.442 123.671 121.223 0.010 0.000 2.513 96 L HA 0.147 4.487 4.340 0.000 0.000 0.272 96 L C 1.059 177.935 176.870 0.010 0.000 1.187 96 L CA -0.005 54.851 54.840 0.027 0.000 0.895 96 L CB 0.434 42.513 42.059 0.033 0.000 1.147 96 L HN 0.458 nan 8.230 nan 0.000 0.483 97 S N 2.130 117.839 115.700 0.015 0.000 2.579 97 S HA 0.142 4.612 4.470 0.000 0.000 0.275 97 S C 1.376 175.980 174.600 0.006 0.000 1.345 97 S CA -1.025 57.179 58.200 0.006 0.000 1.031 97 S CB 1.464 64.670 63.200 0.010 0.000 0.892 97 S HN 0.357 nan 8.310 nan 0.000 0.529 98 V N 1.629 121.544 119.914 0.002 0.000 2.223 98 V HA -0.321 3.799 4.120 0.000 0.000 0.253 98 V C 2.525 178.624 176.094 0.008 0.000 1.061 98 V CA 2.705 65.007 62.300 0.004 0.000 1.035 98 V CB -1.430 30.395 31.823 0.003 0.000 0.653 98 V HN 1.101 nan 8.190 nan 0.000 0.454 99 D N -0.487 119.918 120.400 0.008 0.000 2.126 99 D HA -0.264 4.376 4.640 0.000 0.000 0.190 99 D C 2.204 178.510 176.300 0.008 0.000 1.001 99 D CA 2.101 56.106 54.000 0.009 0.000 0.841 99 D CB -0.315 40.490 40.800 0.008 0.000 0.949 99 D HN 0.596 nan 8.370 nan 0.000 0.446 100 Q N -0.768 119.037 119.800 0.010 0.000 2.325 100 Q HA -0.147 4.193 4.340 0.000 0.000 0.211 100 Q C 2.247 178.252 176.000 0.008 0.000 0.988 100 Q CA 1.207 57.016 55.803 0.010 0.000 0.887 100 Q CB 0.079 28.828 28.738 0.018 0.000 0.915 100 Q HN 0.339 nan 8.270 nan 0.000 0.440 101 V N 0.240 120.159 119.914 0.010 0.000 2.535 101 V HA -0.158 3.962 4.120 0.000 0.000 0.246 101 V C 2.086 178.184 176.094 0.008 0.000 1.045 101 V CA 1.341 63.647 62.300 0.010 0.000 1.058 101 V CB -0.348 31.483 31.823 0.013 0.000 0.689 101 V HN 0.229 nan 8.190 nan 0.000 0.461 102 K N 0.091 120.497 120.400 0.011 0.000 2.147 102 K HA -0.214 4.106 4.320 0.000 0.000 0.205 102 K C 2.211 178.810 176.600 -0.003 0.000 1.049 102 K CA 1.496 57.794 56.287 0.017 0.000 0.936 102 K CB -0.007 32.507 32.500 0.022 0.000 0.722 102 K HN 0.553 nan 8.250 nan 0.000 0.446 103 Q N 0.197 119.989 119.800 -0.013 0.000 2.049 103 Q HA -0.064 4.276 4.340 0.000 0.000 0.198 103 Q C 2.119 178.083 176.000 -0.061 0.000 0.971 103 Q CA 1.317 57.101 55.803 -0.033 0.000 0.833 103 Q CB -0.034 28.692 28.738 -0.019 0.000 0.896 103 Q HN 0.324 nan 8.270 nan 0.000 0.434 104 I N 0.916 121.461 120.570 -0.042 0.000 2.248 104 I HA -0.324 3.846 4.170 0.000 0.000 0.248 104 I C 2.317 178.380 176.117 -0.088 0.000 1.107 104 I CA 1.130 62.402 61.300 -0.047 0.000 1.373 104 I CB -0.350 37.639 38.000 -0.018 0.000 1.055 104 I HN 0.200 nan 8.210 nan 0.000 0.418 105 A N 0.245 123.008 122.820 -0.095 0.000 1.898 105 A HA -0.202 4.118 4.320 0.000 0.000 0.214 105 A C 2.147 179.391 177.584 -0.567 0.000 1.183 105 A CA 1.419 53.361 52.037 -0.158 0.000 0.622 105 A CB -0.478 18.537 19.000 0.024 0.000 0.824 105 A HN 0.380 nan 8.150 nan 0.000 0.444 106 E N -0.305 119.659 120.200 -0.395 0.000 2.172 106 E HA -0.309 4.041 4.350 0.000 0.000 0.213 106 E C 1.846 178.127 176.600 -0.532 0.000 1.051 106 E CA 2.285 58.431 56.400 -0.422 0.000 0.860 106 E CB -0.160 29.460 29.700 -0.133 0.000 0.755 106 E HN 0.551 nan 8.360 nan 0.000 0.462 107 Q N -0.823 118.772 119.800 -0.343 0.000 2.217 107 Q HA 0.218 4.558 4.340 0.000 0.000 0.217 107 Q C 0.736 176.632 176.000 -0.173 0.000 0.844 107 Q CA 0.268 55.946 55.803 -0.208 0.000 0.957 107 Q CB 0.424 29.102 28.738 -0.100 0.000 1.127 107 Q HN 0.125 nan 8.270 nan 0.000 0.503 108 K N -0.666 119.595 120.400 -0.230 0.000 2.444 108 K HA 0.017 4.337 4.320 0.000 0.000 0.193 108 K C 0.632 177.220 176.600 -0.019 0.000 1.024 108 K CA -0.002 56.226 56.287 -0.098 0.000 1.077 108 K CB 0.288 32.748 32.500 -0.067 0.000 0.833 108 K HN 0.315 nan 8.250 nan 0.000 0.517 109 H N 1.028 120.082 119.070 -0.027 0.000 2.290 109 H HA -0.081 4.475 4.556 0.000 0.000 0.298 109 H C -0.831 174.465 175.328 -0.053 0.000 1.087 109 H CA 0.894 56.915 56.048 -0.046 0.000 1.291 109 H CB -1.468 28.264 29.762 -0.050 0.000 1.369 109 H HN 0.226 nan 8.280 nan 0.000 0.492 110 P HA -0.102 nan 4.420 nan 0.000 0.220 110 P C 0.621 177.931 177.300 0.015 0.000 1.148 110 P CA 1.515 64.634 63.100 0.032 0.000 0.803 110 P CB 0.124 31.839 31.700 0.024 0.000 0.782 111 D N -1.436 118.975 120.400 0.019 0.000 2.339 111 D HA 0.146 4.786 4.640 0.000 0.000 0.217 111 D C 0.155 176.463 176.300 0.013 0.000 1.050 111 D CA 0.256 54.263 54.000 0.011 0.000 0.856 111 D CB -0.040 40.764 40.800 0.006 0.000 0.922 111 D HN 0.035 nan 8.370 nan 0.000 0.518 112 L N -0.050 121.184 121.223 0.018 0.000 2.323 112 L HA 0.456 4.796 4.340 0.000 0.000 0.265 112 L C -0.792 176.065 176.870 -0.023 0.000 1.012 112 L CA -0.803 54.045 54.840 0.013 0.000 0.820 112 L CB 1.953 44.038 42.059 0.044 0.000 1.334 112 L HN -0.169 nan 8.230 nan 0.000 0.427 113 L N 1.155 122.367 121.223 -0.018 0.000 2.556 113 L HA 0.488 4.828 4.340 0.000 0.000 0.245 113 L C 0.168 177.016 176.870 -0.037 0.000 1.174 113 L CA 0.185 55.005 54.840 -0.035 0.000 1.117 113 L CB -0.146 41.918 42.059 0.008 0.000 1.409 113 L HN 0.404 nan 8.230 nan 0.000 0.411 114 S N -0.891 114.743 115.700 -0.110 0.000 2.748 114 S HA 0.518 4.988 4.470 0.000 0.000 0.299 114 S C 0.031 174.480 174.600 -0.251 0.000 1.119 114 S CA -0.218 57.926 58.200 -0.094 0.000 0.997 114 S CB 1.478 64.634 63.200 -0.074 0.000 1.223 114 S HN 0.470 nan 8.310 nan 0.000 0.541 115 Y N -0.703 119.556 120.300 -0.068 0.000 2.449 115 Y HA 0.280 4.830 4.550 0.000 0.000 0.283 115 Y C -0.774 175.070 175.900 -0.093 0.000 1.079 115 Y CA -0.268 57.789 58.100 -0.072 0.000 1.099 115 Y CB 1.019 39.455 38.460 -0.040 0.000 1.354 115 Y HN 0.457 nan 8.280 nan 0.000 0.569 116 D N 0.005 120.434 120.400 0.048 0.000 2.934 116 D HA 0.154 4.794 4.640 0.000 0.000 0.230 116 D C 0.454 176.720 176.300 -0.057 0.000 1.204 116 D CA -0.427 53.577 54.000 0.006 0.000 0.873 116 D CB 2.423 43.254 40.800 0.050 0.000 1.645 116 D HN 0.047 nan 8.370 nan 0.000 0.502 117 L N 2.239 123.408 121.223 -0.090 0.000 2.171 117 L HA -0.271 4.069 4.340 0.000 0.000 0.216 117 L C 1.677 178.576 176.870 0.049 0.000 1.084 117 L CA 2.288 57.118 54.840 -0.017 0.000 0.771 117 L CB -0.863 41.233 42.059 0.062 0.000 0.890 117 L HN 0.509 nan 8.230 nan 0.000 0.437 118 T N -0.513 114.060 114.554 0.031 0.000 2.614 118 T HA -0.165 4.185 4.350 0.000 0.000 0.263 118 T C 1.701 176.425 174.700 0.040 0.000 1.055 118 T CA 1.538 63.660 62.100 0.036 0.000 1.162 118 T CB -0.517 68.368 68.868 0.028 0.000 0.863 118 T HN 0.376 nan 8.240 nan 0.000 0.414 119 N N 1.620 120.343 118.700 0.038 0.000 2.258 119 N HA -0.052 4.688 4.740 0.000 0.000 0.187 119 N C 2.054 177.592 175.510 0.046 0.000 1.012 119 N CA 1.213 54.288 53.050 0.042 0.000 0.870 119 N CB -0.525 37.994 38.487 0.055 0.000 0.977 119 N HN 0.485 nan 8.380 nan 0.000 0.434 120 A N 1.036 123.887 122.820 0.053 0.000 1.877 120 A HA -0.004 4.316 4.320 0.000 0.000 0.216 120 A C 2.416 180.051 177.584 0.085 0.000 1.186 120 A CA 1.927 54.020 52.037 0.093 0.000 0.620 120 A CB -0.826 18.295 19.000 0.201 0.000 0.822 120 A HN 0.313 nan 8.150 nan 0.000 0.443 121 A N -0.217 122.649 122.820 0.077 0.000 1.902 121 A HA -0.152 4.168 4.320 0.000 0.000 0.217 121 A C 2.066 179.674 177.584 0.040 0.000 1.181 121 A CA 1.753 53.823 52.037 0.054 0.000 0.623 121 A CB -0.406 18.622 19.000 0.047 0.000 0.818 121 A HN 0.391 nan 8.150 nan 0.000 0.443 122 K N -0.033 120.390 120.400 0.038 0.000 2.113 122 K HA -0.198 4.122 4.320 0.000 0.000 0.208 122 K C 1.789 178.408 176.600 0.032 0.000 1.047 122 K CA 1.726 58.032 56.287 0.031 0.000 0.928 122 K CB -0.330 32.188 32.500 0.030 0.000 0.716 122 K HN 0.710 nan 8.250 nan 0.000 0.446 123 E N 0.310 120.532 120.200 0.037 0.000 2.072 123 E HA -0.108 4.242 4.350 0.000 0.000 0.190 123 E C 2.114 178.733 176.600 0.032 0.000 0.982 123 E CA 0.813 57.233 56.400 0.034 0.000 0.803 123 E CB 0.122 29.845 29.700 0.039 0.000 0.755 123 E HN -0.016 nan 8.360 nan 0.000 0.453 124 V N 1.310 121.244 119.914 0.033 0.000 2.261 124 V HA -0.248 3.872 4.120 0.000 0.000 0.246 124 V C 2.604 178.714 176.094 0.026 0.000 1.047 124 V CA 1.832 64.149 62.300 0.028 0.000 1.015 124 V CB -0.780 31.058 31.823 0.025 0.000 0.642 124 V HN 0.310 nan 8.190 nan 0.000 0.446 125 V N 0.149 120.078 119.914 0.026 0.000 2.568 125 V HA -0.091 4.029 4.120 0.000 0.000 0.253 125 V C 2.352 178.462 176.094 0.028 0.000 1.072 125 V CA 2.188 64.502 62.300 0.024 0.000 1.084 125 V CB -1.715 30.119 31.823 0.019 0.000 0.676 125 V HN 0.432 nan 8.190 nan 0.000 0.469 126 G N 0.534 109.351 108.800 0.028 0.000 2.422 126 G HA2 -0.191 3.769 3.960 0.000 0.000 0.218 126 G HA3 -0.191 3.769 3.960 0.000 0.000 0.218 126 G C 1.523 176.441 174.900 0.030 0.000 1.146 126 G CA 1.458 46.575 45.100 0.028 0.000 0.769 126 G HN 0.548 nan 8.290 nan 0.000 0.547 127 T N 0.029 114.600 114.554 0.029 0.000 3.085 127 T HA -0.037 4.313 4.350 0.000 0.000 0.263 127 T C 2.323 177.044 174.700 0.034 0.000 1.127 127 T CA 0.665 62.782 62.100 0.028 0.000 1.103 127 T CB -0.218 68.665 68.868 0.025 0.000 0.921 127 T HN 0.341 nan 8.240 nan 0.000 0.510 128 C N 1.791 121.114 119.300 0.038 0.000 2.496 128 C HA -0.068 4.392 4.460 0.000 0.000 0.281 128 C C 3.011 178.043 174.990 0.071 0.000 1.250 128 C CA 0.899 59.945 59.018 0.047 0.000 1.717 128 C CB -1.324 26.439 27.740 0.038 0.000 2.082 128 C HN 0.484 nan 8.230 nan 0.000 0.472 129 T N 1.885 116.491 114.554 0.088 0.000 2.869 129 T HA -0.104 4.246 4.350 0.000 0.000 0.270 129 T C 1.031 175.800 174.700 0.114 0.000 1.082 129 T CA 1.276 63.471 62.100 0.159 0.000 1.123 129 T CB -0.438 68.538 68.868 0.180 0.000 0.856 129 T HN 0.775 nan 8.240 nan 0.000 0.499 130 S N 0.000 115.738 115.700 0.063 0.000 2.498 130 S HA 0.000 4.470 4.470 0.000 0.000 0.327 130 S CA 0.000 58.218 58.200 0.029 0.000 1.107 130 S CB 0.000 63.214 63.200 0.023 0.000 0.593 130 S HN 0.000 nan 8.310 nan 0.000 0.517