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 2cz4_1_B DATA FIRST_RESID 2 DATA SEQUENCE DLVPLKLVTI VAESLLEKRL VEEVKRLGAK GYTITPARGE GXXXXXXXDW DATA SEQUENCE EGQNIRLETI VSEEVALRIL QRLQEEYFPH YAVIAYVENV WVVRGEKYV 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.362 176.300 0.103 0.000 2.045 2 D CA 0.000 54.043 54.000 0.072 0.000 0.868 2 D CB 0.000 40.829 40.800 0.049 0.000 0.688 3 L N 2.919 124.236 121.223 0.157 0.000 2.376 3 L HA 0.724 5.064 4.340 0.000 0.000 0.275 3 L C -0.221 176.835 176.870 0.310 0.000 0.987 3 L CA -1.140 53.850 54.840 0.249 0.000 0.828 3 L CB 1.913 44.159 42.059 0.312 0.000 1.249 3 L HN 0.290 nan 8.230 nan 0.000 0.409 4 V N 1.782 121.774 119.914 0.130 0.000 2.823 4 V HA 0.735 4.855 4.120 0.000 0.000 0.312 4 V C -2.678 173.074 176.094 -0.570 0.000 1.072 4 V CA -2.300 59.901 62.300 -0.165 0.000 0.937 4 V CB 1.958 33.717 31.823 -0.107 0.000 1.013 4 V HN 0.510 nan 8.190 nan 0.000 0.430 5 P HA 0.521 nan 4.420 nan 0.000 0.281 5 P C -1.028 175.939 177.300 -0.554 0.000 1.252 5 P CA -0.070 62.248 63.100 -1.302 0.000 0.778 5 P CB 1.617 32.474 31.700 -1.405 0.000 0.895 6 L N 2.011 123.003 121.223 -0.385 0.000 2.485 6 L HA 0.590 4.930 4.340 0.000 0.000 0.245 6 L C -0.132 176.647 176.870 -0.152 0.000 1.137 6 L CA -1.141 53.575 54.840 -0.206 0.000 0.954 6 L CB 1.418 43.388 42.059 -0.148 0.000 1.560 6 L HN 0.129 nan 8.230 nan 0.000 0.403 7 K N 1.321 121.656 120.400 -0.108 0.000 2.318 7 K HA 0.642 4.962 4.320 0.000 0.000 0.249 7 K C -1.484 175.066 176.600 -0.083 0.000 0.942 7 K CA -0.647 55.596 56.287 -0.074 0.000 0.808 7 K CB 2.510 34.977 32.500 -0.054 0.000 1.189 7 K HN 0.300 nan 8.250 nan 0.000 0.428 8 L N 2.056 123.242 121.223 -0.060 0.000 2.298 8 L HA 0.379 4.719 4.340 0.000 0.000 0.284 8 L C -1.193 175.630 176.870 -0.078 0.000 1.013 8 L CA -0.671 54.123 54.840 -0.077 0.000 0.824 8 L CB 1.611 43.639 42.059 -0.051 0.000 1.221 8 L HN 0.287 nan 8.230 nan 0.000 0.418 9 V N 4.250 124.099 119.914 -0.108 0.000 2.427 9 V HA 0.562 4.683 4.120 0.000 0.000 0.286 9 V C 0.124 176.085 176.094 -0.221 0.000 1.034 9 V CA -0.317 61.899 62.300 -0.141 0.000 0.893 9 V CB 1.732 33.492 31.823 -0.106 0.000 0.982 9 V HN 0.852 nan 8.190 nan 0.000 0.452 10 T N 6.518 120.825 114.554 -0.411 0.000 2.829 10 T HA 0.724 5.074 4.350 0.000 0.000 0.280 10 T C -0.471 173.954 174.700 -0.460 0.000 0.999 10 T CA -0.209 61.579 62.100 -0.521 0.000 0.983 10 T CB 1.166 69.474 68.868 -0.934 0.000 0.968 10 T HN 0.395 nan 8.240 nan 0.000 0.446 11 I N 2.428 122.842 120.570 -0.260 0.000 2.533 11 I HA 0.536 4.707 4.170 0.000 0.000 0.290 11 I C -0.851 175.203 176.117 -0.106 0.000 1.056 11 I CA -1.121 60.083 61.300 -0.161 0.000 1.057 11 I CB 2.205 40.116 38.000 -0.148 0.000 1.240 11 I HN 0.257 nan 8.210 nan 0.000 0.423 12 V N 4.932 124.812 119.914 -0.056 0.000 2.540 12 V HA 0.951 5.071 4.120 0.000 0.000 0.302 12 V C -0.057 176.009 176.094 -0.046 0.000 1.035 12 V CA -0.270 62.017 62.300 -0.022 0.000 0.873 12 V CB 1.474 33.322 31.823 0.042 0.000 0.992 12 V HN 0.935 nan 8.190 nan 0.000 0.428 13 A N 3.351 126.143 122.820 -0.047 0.000 2.540 13 A HA 0.638 4.958 4.320 0.000 0.000 0.291 13 A C -0.758 176.802 177.584 -0.039 0.000 1.083 13 A CA -0.764 51.238 52.037 -0.058 0.000 0.650 13 A CB 0.885 19.824 19.000 -0.102 0.000 1.292 13 A HN 0.652 nan 8.150 nan 0.000 0.435 14 E N 0.887 121.065 120.200 -0.037 0.000 2.502 14 E HA 0.075 4.425 4.350 0.000 0.000 0.261 14 E C 1.292 177.870 176.600 -0.037 0.000 0.974 14 E CA 0.674 57.060 56.400 -0.023 0.000 0.936 14 E CB 0.630 30.320 29.700 -0.017 0.000 0.926 14 E HN 0.762 nan 8.360 nan 0.000 0.459 15 S N 3.361 119.054 115.700 -0.012 0.000 2.419 15 S HA -0.180 4.290 4.470 0.000 0.000 0.235 15 S C 1.770 176.354 174.600 -0.028 0.000 1.019 15 S CA 0.813 59.006 58.200 -0.011 0.000 0.982 15 S CB -0.172 63.038 63.200 0.017 0.000 0.789 15 S HN 0.518 nan 8.310 nan 0.000 0.490 16 L N 0.240 121.445 121.223 -0.031 0.000 2.362 16 L HA 0.128 4.468 4.340 0.000 0.000 0.219 16 L C 1.962 178.791 176.870 -0.069 0.000 1.134 16 L CA 0.716 55.533 54.840 -0.037 0.000 0.807 16 L CB -0.443 41.602 42.059 -0.025 0.000 0.927 16 L HN 0.339 nan 8.230 nan 0.000 0.447 17 L N -0.688 120.473 121.223 -0.104 0.000 2.592 17 L HA -0.021 4.319 4.340 0.000 0.000 0.227 17 L C 2.236 179.039 176.870 -0.112 0.000 1.127 17 L CA 0.063 54.821 54.840 -0.137 0.000 0.884 17 L CB -0.138 41.794 42.059 -0.212 0.000 1.065 17 L HN 0.285 nan 8.230 nan 0.000 0.457 18 E N 1.313 121.456 120.200 -0.095 0.000 2.049 18 E HA -0.332 4.018 4.350 0.000 0.000 0.198 18 E C 2.125 178.652 176.600 -0.123 0.000 1.007 18 E CA 1.843 58.177 56.400 -0.110 0.000 0.809 18 E CB 0.113 29.770 29.700 -0.072 0.000 0.749 18 E HN 0.350 nan 8.360 nan 0.000 0.450 19 K N 0.419 120.773 120.400 -0.077 0.000 2.032 19 K HA -0.227 4.093 4.320 0.000 0.000 0.209 19 K C 2.397 178.959 176.600 -0.063 0.000 1.048 19 K CA 1.586 57.834 56.287 -0.064 0.000 0.927 19 K CB -0.118 32.364 32.500 -0.030 0.000 0.712 19 K HN -0.007 nan 8.250 nan 0.000 0.441 20 R N 0.370 120.848 120.500 -0.037 0.000 2.070 20 R HA -0.091 4.249 4.340 0.000 0.000 0.233 20 R C 2.439 178.723 176.300 -0.027 0.000 1.137 20 R CA 1.773 57.885 56.100 0.019 0.000 0.945 20 R CB -0.293 30.063 30.300 0.094 0.000 0.845 20 R HN 0.232 nan 8.270 nan 0.000 0.430 21 L N -0.233 120.913 121.223 -0.128 0.000 2.046 21 L HA -0.179 4.161 4.340 0.000 0.000 0.208 21 L C 2.397 179.120 176.870 -0.246 0.000 1.077 21 L CA 0.949 55.637 54.840 -0.253 0.000 0.747 21 L CB -0.412 41.465 42.059 -0.302 0.000 0.896 21 L HN 0.090 nan 8.230 nan 0.000 0.432 22 V N -0.053 119.689 119.914 -0.288 0.000 2.343 22 V HA -0.286 3.835 4.120 0.000 0.000 0.247 22 V C 2.396 178.366 176.094 -0.207 0.000 1.051 22 V CA 1.831 63.888 62.300 -0.405 0.000 1.036 22 V CB -0.408 31.089 31.823 -0.544 0.000 0.654 22 V HN 0.465 nan 8.190 nan 0.000 0.451 23 E N -0.666 119.463 120.200 -0.119 0.000 2.077 23 E HA -0.202 4.148 4.350 0.000 0.000 0.193 23 E C 2.352 178.934 176.600 -0.029 0.000 0.989 23 E CA 1.088 57.460 56.400 -0.046 0.000 0.800 23 E CB -0.111 29.581 29.700 -0.013 0.000 0.746 23 E HN 0.541 nan 8.360 nan 0.000 0.452 24 E N 0.319 120.498 120.200 -0.035 0.000 2.038 24 E HA -0.177 4.174 4.350 0.000 0.000 0.195 24 E C 2.476 179.055 176.600 -0.035 0.000 1.000 24 E CA 1.617 58.009 56.400 -0.014 0.000 0.803 24 E CB -0.377 29.303 29.700 -0.034 0.000 0.750 24 E HN 0.300 nan 8.360 nan 0.000 0.448 25 V N -0.564 119.303 119.914 -0.078 0.000 2.427 25 V HA -0.182 3.938 4.120 0.000 0.000 0.248 25 V C 2.126 178.213 176.094 -0.012 0.000 1.051 25 V CA 1.649 63.917 62.300 -0.054 0.000 1.048 25 V CB -0.517 31.260 31.823 -0.076 0.000 0.666 25 V HN 0.057 nan 8.190 nan 0.000 0.456 26 K N 0.458 120.853 120.400 -0.007 0.000 2.026 26 K HA -0.161 4.159 4.320 0.000 0.000 0.208 26 K C 2.519 179.132 176.600 0.022 0.000 1.048 26 K CA 1.873 58.177 56.287 0.028 0.000 0.929 26 K CB -0.353 32.169 32.500 0.038 0.000 0.713 26 K HN 0.510 nan 8.250 nan 0.000 0.439 27 R N 1.323 121.831 120.500 0.014 0.000 2.105 27 R HA -0.121 4.219 4.340 0.000 0.000 0.239 27 R C 1.750 178.061 176.300 0.017 0.000 1.135 27 R CA 1.257 57.367 56.100 0.017 0.000 0.967 27 R CB -0.149 30.163 30.300 0.020 0.000 0.861 27 R HN 0.161 nan 8.270 nan 0.000 0.442 28 L N -0.864 120.367 121.223 0.014 0.000 2.591 28 L HA 0.222 4.562 4.340 0.000 0.000 0.228 28 L C 1.227 178.105 176.870 0.013 0.000 1.133 28 L CA 0.574 55.421 54.840 0.013 0.000 0.880 28 L CB 0.608 42.672 42.059 0.008 0.000 1.033 28 L HN 0.670 nan 8.230 nan 0.000 0.450 29 G N -0.612 108.199 108.800 0.019 0.000 2.336 29 G HA2 -0.172 3.788 3.960 0.000 0.000 0.194 29 G HA3 -0.172 3.788 3.960 0.000 0.000 0.194 29 G C 0.411 175.334 174.900 0.039 0.000 0.999 29 G CA -0.224 44.891 45.100 0.024 0.000 0.669 29 G HN 0.356 nan 8.290 nan 0.000 0.482 30 A N 0.559 123.405 122.820 0.042 0.000 2.511 30 A HA 0.598 4.918 4.320 0.000 0.000 0.242 30 A C 1.064 178.710 177.584 0.102 0.000 1.069 30 A CA 1.079 53.158 52.037 0.070 0.000 0.763 30 A CB 0.237 19.271 19.000 0.057 0.000 1.001 30 A HN 0.372 nan 8.150 nan 0.000 0.498 31 K N 1.484 121.973 120.400 0.148 0.000 2.358 31 K HA 0.292 4.612 4.320 0.000 0.000 0.197 31 K C 0.703 177.403 176.600 0.167 0.000 1.025 31 K CA 0.619 56.989 56.287 0.137 0.000 1.104 31 K CB 0.535 33.096 32.500 0.102 0.000 0.855 31 K HN 0.875 nan 8.250 nan 0.000 0.531 32 G N 0.591 109.516 108.800 0.207 0.000 2.488 32 G HA2 0.463 4.423 3.960 0.000 0.000 0.301 32 G HA3 0.463 4.423 3.960 0.000 0.000 0.301 32 G C -2.071 172.947 174.900 0.198 0.000 1.339 32 G CA -0.815 44.379 45.100 0.157 0.000 0.803 32 G HN 0.134 nan 8.290 nan 0.000 0.482 33 Y N -2.740 117.569 120.300 0.014 0.000 2.687 33 Y HA 0.755 5.305 4.550 0.000 0.000 0.338 33 Y C -0.962 174.922 175.900 -0.026 0.000 1.189 33 Y CA -1.200 56.884 58.100 -0.027 0.000 1.097 33 Y CB 1.023 39.462 38.460 -0.034 0.000 1.342 33 Y HN 0.665 nan 8.280 nan 0.000 0.461 34 T N 3.627 118.255 114.554 0.124 0.000 2.886 34 T HA 0.706 5.056 4.350 0.000 0.000 0.292 34 T C -0.926 173.848 174.700 0.122 0.000 1.012 34 T CA -0.547 61.576 62.100 0.039 0.000 0.982 34 T CB 1.435 70.293 68.868 -0.017 0.000 1.018 34 T HN 0.643 nan 8.240 nan 0.000 0.451 35 I N 2.142 122.774 120.570 0.102 0.000 2.509 35 I HA 0.503 4.673 4.170 0.000 0.000 0.293 35 I C -0.214 175.914 176.117 0.018 0.000 1.020 35 I CA -0.688 60.659 61.300 0.079 0.000 1.088 35 I CB 2.324 40.393 38.000 0.116 0.000 1.267 35 I HN 0.536 nan 8.210 nan 0.000 0.430 36 T N 6.057 120.611 114.554 -0.000 0.000 2.861 36 T HA 0.434 4.784 4.350 0.000 0.000 0.287 36 T C -2.644 172.043 174.700 -0.021 0.000 1.003 36 T CA -1.326 60.751 62.100 -0.038 0.000 0.977 36 T CB 2.025 70.862 68.868 -0.052 0.000 0.996 36 T HN 0.325 nan 8.240 nan 0.000 0.448 37 P HA 0.560 nan 4.420 nan 0.000 0.275 37 P C -1.278 176.097 177.300 0.126 0.000 1.228 37 P CA -0.398 62.735 63.100 0.054 0.000 0.786 37 P CB 0.835 32.573 31.700 0.064 0.000 0.927 38 A N 2.653 125.640 122.820 0.279 0.000 2.594 38 A HA 0.814 5.135 4.320 0.000 0.000 0.291 38 A C -0.735 177.039 177.584 0.317 0.000 1.105 38 A CA -0.775 51.471 52.037 0.348 0.000 0.694 38 A CB 1.813 20.918 19.000 0.174 0.000 1.291 38 A HN 0.673 nan 8.150 nan 0.000 0.410 39 R N -0.081 120.570 120.500 0.252 0.000 2.799 39 R HA 0.840 5.180 4.340 0.000 0.000 0.270 39 R C -0.003 176.326 176.300 0.049 0.000 1.010 39 R CA -0.394 55.746 56.100 0.067 0.000 0.916 39 R CB 1.465 31.695 30.300 -0.118 0.000 1.228 39 R HN 1.316 nan 8.270 nan 0.000 0.469 40 G N 0.140 108.946 108.800 0.010 0.000 3.166 40 G HA2 0.283 4.243 3.960 0.000 0.000 0.267 40 G HA3 0.283 4.243 3.960 0.000 0.000 0.267 40 G C -1.214 173.682 174.900 -0.008 0.000 1.256 40 G CA -0.805 44.303 45.100 0.014 0.000 0.859 40 G HN 0.546 nan 8.290 nan 0.000 0.590 41 E N 0.407 120.606 120.200 -0.002 0.000 2.752 41 E HA 0.405 4.755 4.350 0.000 0.000 0.241 41 E C 0.911 177.501 176.600 -0.018 0.000 1.016 41 E CA 1.875 58.270 56.400 -0.009 0.000 0.952 41 E CB -0.631 29.068 29.700 -0.002 0.000 0.921 41 E HN 1.540 nan 8.360 nan 0.000 0.515 51 W N 2.182 123.485 121.300 0.005 0.000 2.825 51 W HA 0.185 4.845 4.660 -0.000 0.000 0.243 51 W C 0.688 177.210 176.519 0.004 0.000 1.293 51 W CA 0.167 57.515 57.345 0.005 0.000 1.403 51 W CB 0.303 29.767 29.460 0.006 0.000 1.134 51 W HN -0.126 nan 8.180 nan 0.000 0.666 52 E N -0.280 120.015 120.200 0.157 0.000 2.204 52 E HA 0.405 4.755 4.350 0.000 0.000 0.276 52 E C 0.885 177.517 176.600 0.053 0.000 0.974 52 E CA 0.052 56.513 56.400 0.102 0.000 0.815 52 E CB 1.395 31.141 29.700 0.077 0.000 1.119 52 E HN 0.048 nan 8.360 nan 0.000 0.393 53 G N 1.761 110.589 108.800 0.046 0.000 2.143 53 G HA2 -0.242 3.718 3.960 0.000 0.000 0.248 53 G HA3 -0.242 3.718 3.960 0.000 0.000 0.248 53 G C 0.456 175.367 174.900 0.019 0.000 0.991 53 G CA 0.201 45.316 45.100 0.025 0.000 0.689 53 G HN 0.373 nan 8.290 nan 0.000 0.522 54 Q N -0.294 119.528 119.800 0.037 0.000 3.082 54 Q HA 0.362 4.702 4.340 0.000 0.000 0.210 54 Q C 0.915 176.940 176.000 0.042 0.000 1.170 54 Q CA -0.006 55.815 55.803 0.030 0.000 0.320 54 Q CB -0.099 28.657 28.738 0.031 0.000 5.815 54 Q HN 0.548 nan 8.270 nan 0.000 0.311 55 N N -0.235 118.504 118.700 0.065 0.000 2.592 55 N HA 0.680 5.420 4.740 0.000 0.000 0.292 55 N C -0.557 174.994 175.510 0.069 0.000 1.260 55 N CA -0.538 52.543 53.050 0.053 0.000 0.910 55 N CB 1.810 40.328 38.487 0.052 0.000 1.257 55 N HN 0.337 nan 8.380 nan 0.000 0.569 56 I N -2.918 117.673 120.570 0.036 0.000 2.865 56 I HA 0.550 4.720 4.170 0.000 0.000 0.302 56 I C -0.986 175.139 176.117 0.013 0.000 1.140 56 I CA -1.025 60.293 61.300 0.030 0.000 1.021 56 I CB 2.379 40.382 38.000 0.005 0.000 1.233 56 I HN 0.344 nan 8.210 nan 0.000 0.427 57 R N 4.931 125.439 120.500 0.013 0.000 2.288 57 R HA 0.524 4.864 4.340 0.000 0.000 0.326 57 R C -1.729 174.558 176.300 -0.020 0.000 0.959 57 R CA -0.684 55.414 56.100 -0.004 0.000 0.834 57 R CB 1.391 31.701 30.300 0.017 0.000 1.157 57 R HN 0.748 nan 8.270 nan 0.000 0.470 58 L N 4.224 125.415 121.223 -0.052 0.000 2.282 58 L HA 0.504 4.845 4.340 0.000 0.000 0.288 58 L C -1.003 175.828 176.870 -0.066 0.000 1.033 58 L CA -0.030 54.782 54.840 -0.046 0.000 0.807 58 L CB 1.472 43.470 42.059 -0.102 0.000 1.209 58 L HN 0.816 nan 8.230 nan 0.000 0.423 59 E N 2.641 122.828 120.200 -0.022 0.000 2.266 59 E HA 0.504 4.854 4.350 0.000 0.000 0.268 59 E C -1.190 175.397 176.600 -0.022 0.000 0.879 59 E CA -0.560 55.807 56.400 -0.056 0.000 0.762 59 E CB 2.543 32.210 29.700 -0.056 0.000 1.199 59 E HN 0.583 nan 8.360 nan 0.000 0.422 60 T N 2.294 116.811 114.554 -0.062 0.000 2.952 60 T HA 0.473 4.823 4.350 0.000 0.000 0.305 60 T C -1.180 173.442 174.700 -0.129 0.000 1.064 60 T CA -0.542 61.524 62.100 -0.057 0.000 1.008 60 T CB 0.644 69.511 68.868 -0.002 0.000 1.078 60 T HN 0.337 nan 8.240 nan 0.000 0.459 61 I N 5.488 125.917 120.570 -0.235 0.000 2.325 61 I HA 0.552 4.723 4.170 0.000 0.000 0.291 61 I C 0.201 176.193 176.117 -0.207 0.000 1.019 61 I CA -0.500 60.605 61.300 -0.326 0.000 1.302 61 I CB 1.045 38.634 38.000 -0.685 0.000 1.401 61 I HN 0.492 nan 8.210 nan 0.000 0.485 62 V N 2.198 122.046 119.914 -0.110 0.000 3.182 62 V HA 0.669 4.789 4.120 0.000 0.000 0.308 62 V C 0.012 176.083 176.094 -0.038 0.000 1.240 62 V CA -0.853 61.428 62.300 -0.033 0.000 1.063 62 V CB 1.531 33.340 31.823 -0.023 0.000 1.076 62 V HN 0.694 nan 8.190 nan 0.000 0.446 63 S N -0.593 115.097 115.700 -0.017 0.000 2.624 63 S HA 0.331 4.801 4.470 0.000 0.000 0.263 63 S C 0.779 175.357 174.600 -0.036 0.000 1.287 63 S CA 0.427 58.609 58.200 -0.031 0.000 0.990 63 S CB 0.788 63.977 63.200 -0.018 0.000 0.950 63 S HN 0.850 nan 8.310 nan 0.000 0.561 64 E N 1.027 121.201 120.200 -0.043 0.000 2.070 64 E HA -0.224 4.126 4.350 0.000 0.000 0.197 64 E C 1.908 178.494 176.600 -0.024 0.000 1.004 64 E CA 1.970 58.349 56.400 -0.035 0.000 0.805 64 E CB -0.263 29.416 29.700 -0.035 0.000 0.744 64 E HN 0.796 nan 8.360 nan 0.000 0.451 65 E N 0.394 120.582 120.200 -0.020 0.000 2.051 65 E HA -0.145 4.205 4.350 0.000 0.000 0.192 65 E C 2.173 178.767 176.600 -0.011 0.000 0.991 65 E CA 1.005 57.397 56.400 -0.014 0.000 0.799 65 E CB -0.161 29.533 29.700 -0.011 0.000 0.748 65 E HN 0.029 nan 8.360 nan 0.000 0.449 66 V N 1.144 121.052 119.914 -0.011 0.000 2.407 66 V HA -0.263 3.857 4.120 0.000 0.000 0.248 66 V C 2.206 178.291 176.094 -0.015 0.000 1.055 66 V CA 1.681 63.976 62.300 -0.008 0.000 1.049 66 V CB -0.814 31.008 31.823 -0.002 0.000 0.662 66 V HN 0.358 nan 8.190 nan 0.000 0.455 67 A N -0.085 122.722 122.820 -0.021 0.000 1.883 67 A HA -0.164 4.156 4.320 0.000 0.000 0.217 67 A C 2.178 179.749 177.584 -0.023 0.000 1.186 67 A CA 1.734 53.754 52.037 -0.027 0.000 0.624 67 A CB -0.515 18.467 19.000 -0.030 0.000 0.822 67 A HN 0.451 nan 8.150 nan 0.000 0.444 68 L N -1.248 119.963 121.223 -0.019 0.000 2.201 68 L HA -0.106 4.234 4.340 0.000 0.000 0.212 68 L C 2.780 179.642 176.870 -0.015 0.000 1.105 68 L CA 1.051 55.880 54.840 -0.018 0.000 0.775 68 L CB -0.758 41.291 42.059 -0.016 0.000 0.913 68 L HN 0.444 nan 8.230 nan 0.000 0.440 69 R N 0.223 120.718 120.500 -0.010 0.000 2.075 69 R HA -0.108 4.233 4.340 0.000 0.000 0.232 69 R C 2.235 178.535 176.300 -0.000 0.000 1.126 69 R CA 1.234 57.332 56.100 -0.002 0.000 0.963 69 R CB -0.218 30.082 30.300 0.001 0.000 0.858 69 R HN 0.336 nan 8.270 nan 0.000 0.435 70 I N 0.941 121.505 120.570 -0.010 0.000 2.179 70 I HA -0.296 3.874 4.170 0.000 0.000 0.242 70 I C 2.300 178.409 176.117 -0.012 0.000 1.088 70 I CA 1.261 62.552 61.300 -0.016 0.000 1.357 70 I CB -0.274 37.705 38.000 -0.035 0.000 1.051 70 I HN 0.131 nan 8.210 nan 0.000 0.409 71 L N 0.097 121.308 121.223 -0.021 0.000 2.046 71 L HA -0.253 4.088 4.340 0.000 0.000 0.208 71 L C 2.697 179.543 176.870 -0.040 0.000 1.077 71 L CA 1.445 56.267 54.840 -0.030 0.000 0.747 71 L CB -0.661 41.373 42.059 -0.041 0.000 0.896 71 L HN 0.358 nan 8.230 nan 0.000 0.432 72 Q N 0.316 120.100 119.800 -0.026 0.000 2.084 72 Q HA -0.268 4.072 4.340 0.000 0.000 0.202 72 Q C 2.327 178.339 176.000 0.021 0.000 0.978 72 Q CA 1.580 57.370 55.803 -0.021 0.000 0.844 72 Q CB 0.039 28.770 28.738 -0.011 0.000 0.898 72 Q HN 0.188 nan 8.270 nan 0.000 0.426 73 R N 0.448 120.978 120.500 0.050 0.000 2.081 73 R HA -0.095 4.245 4.340 0.000 0.000 0.235 73 R C 2.081 178.507 176.300 0.210 0.000 1.131 73 R CA 1.587 57.755 56.100 0.113 0.000 0.960 73 R CB -0.685 29.676 30.300 0.102 0.000 0.856 73 R HN 0.392 nan 8.270 nan 0.000 0.436 74 L N 0.246 121.572 121.223 0.171 0.000 2.017 74 L HA -0.166 4.174 4.340 0.000 0.000 0.208 74 L C 2.813 179.925 176.870 0.404 0.000 1.073 74 L CA 1.946 56.972 54.840 0.311 0.000 0.745 74 L CB -0.629 41.568 42.059 0.231 0.000 0.894 74 L HN 0.407 nan 8.230 nan 0.000 0.432 75 Q N 0.181 120.018 119.800 0.062 0.000 2.084 75 Q HA -0.282 4.058 4.340 0.000 0.000 0.202 75 Q C 2.137 178.172 176.000 0.059 0.000 0.978 75 Q CA 2.054 57.770 55.803 -0.145 0.000 0.844 75 Q CB 0.010 28.582 28.738 -0.278 0.000 0.898 75 Q HN 0.537 nan 8.270 nan 0.000 0.426 76 E N -0.171 120.078 120.200 0.083 0.000 2.028 76 E HA -0.179 4.171 4.350 0.000 0.000 0.190 76 E C 1.459 178.125 176.600 0.110 0.000 0.984 76 E CA 1.223 57.669 56.400 0.077 0.000 0.800 76 E CB 0.107 29.846 29.700 0.064 0.000 0.758 76 E HN 0.456 nan 8.360 nan 0.000 0.448 77 E N -1.439 118.873 120.200 0.186 0.000 2.307 77 E HA -0.034 4.316 4.350 0.000 0.000 0.195 77 E C 1.356 177.981 176.600 0.042 0.000 0.975 77 E CA 0.371 56.838 56.400 0.110 0.000 0.878 77 E CB 0.297 30.031 29.700 0.056 0.000 0.845 77 E HN 0.337 nan 8.360 nan 0.000 0.488 78 Y N -1.370 119.084 120.300 0.256 0.000 2.539 78 Y HA 0.112 4.662 4.550 0.000 0.000 0.284 78 Y C 1.689 177.734 175.900 0.242 0.000 1.134 78 Y CA -0.126 58.165 58.100 0.318 0.000 1.251 78 Y CB -0.183 38.419 38.460 0.236 0.000 1.260 78 Y HN -0.073 nan 8.280 nan 0.000 0.528 79 F N 1.050 121.123 119.950 0.205 0.000 2.154 79 F HA -0.148 4.380 4.527 0.000 0.000 0.301 79 F C -0.572 175.197 175.800 -0.052 0.000 1.087 79 F CA 1.606 59.657 58.000 0.085 0.000 1.274 79 F CB -1.775 37.257 39.000 0.052 0.000 1.009 79 F HN 0.090 nan 8.300 nan 0.000 0.485 80 P HA -0.101 nan 4.420 nan 0.000 0.219 80 P C 0.635 177.672 177.300 -0.439 0.000 1.150 80 P CA 1.680 64.589 63.100 -0.318 0.000 0.814 80 P CB -0.075 31.302 31.700 -0.539 0.000 0.787 81 H N -4.340 114.648 119.070 -0.138 0.000 2.648 81 H HA 0.221 4.777 4.556 0.000 0.000 0.265 81 H C -0.094 174.808 175.328 -0.710 0.000 0.961 81 H CA 0.064 55.846 56.048 -0.443 0.000 1.185 81 H CB 0.080 29.464 29.762 -0.631 0.000 1.449 81 H HN 0.140 nan 8.280 nan 0.000 0.523 82 Y N -0.412 119.917 120.300 0.048 0.000 2.609 82 Y HA 0.585 5.135 4.550 0.000 0.000 0.342 82 Y C -0.432 175.415 175.900 -0.089 0.000 1.058 82 Y CA -1.944 56.159 58.100 0.005 0.000 1.055 82 Y CB 1.347 39.834 38.460 0.046 0.000 1.292 82 Y HN -0.067 nan 8.280 nan 0.000 0.476 83 A N 1.723 124.602 122.820 0.099 0.000 2.343 83 A HA 0.638 4.958 4.320 0.000 0.000 0.305 83 A C -1.068 176.453 177.584 -0.104 0.000 1.308 83 A CA -0.263 51.757 52.037 -0.029 0.000 0.949 83 A CB -0.739 18.264 19.000 0.005 0.000 1.148 83 A HN 0.462 nan 8.150 nan 0.000 0.545 84 V N 3.934 123.655 119.914 -0.322 0.000 2.876 84 V HA 0.513 4.633 4.120 0.000 0.000 0.312 84 V C -0.329 175.496 176.094 -0.447 0.000 1.085 84 V CA -0.430 61.616 62.300 -0.424 0.000 0.945 84 V CB 2.035 33.466 31.823 -0.654 0.000 1.017 84 V HN 0.750 nan 8.190 nan 0.000 0.428 85 I N 2.727 123.216 120.570 -0.135 0.000 2.465 85 I HA 0.855 5.026 4.170 0.000 0.000 0.291 85 I C -0.130 176.106 176.117 0.198 0.000 1.014 85 I CA -0.610 60.753 61.300 0.105 0.000 1.093 85 I CB 2.050 40.141 38.000 0.152 0.000 1.267 85 I HN 0.749 nan 8.210 nan 0.000 0.431 86 A N 6.141 129.196 122.820 0.392 0.000 2.459 86 A HA 0.851 5.171 4.320 0.000 0.000 0.296 86 A C -1.516 176.224 177.584 0.260 0.000 1.039 86 A CA -0.426 51.749 52.037 0.230 0.000 0.698 86 A CB 1.235 20.416 19.000 0.302 0.000 1.261 86 A HN 0.737 nan 8.150 nan 0.000 0.405 87 Y N -0.924 119.416 120.300 0.066 0.000 2.705 87 Y HA 0.825 5.375 4.550 0.000 0.000 0.332 87 Y C -1.216 174.693 175.900 0.016 0.000 1.221 87 Y CA -1.520 56.602 58.100 0.037 0.000 1.059 87 Y CB 1.220 39.703 38.460 0.039 0.000 1.298 87 Y HN 1.001 nan 8.280 nan 0.000 0.459 88 V N 0.823 120.871 119.914 0.223 0.000 2.841 88 V HA 0.644 4.764 4.120 0.000 0.000 0.310 88 V C -1.408 174.774 176.094 0.146 0.000 1.090 88 V CA -0.397 61.965 62.300 0.102 0.000 0.930 88 V CB 2.115 33.959 31.823 0.036 0.000 1.014 88 V HN 0.965 nan 8.190 nan 0.000 0.425 89 E N 3.209 123.470 120.200 0.101 0.000 2.336 89 E HA 0.422 4.772 4.350 0.000 0.000 0.267 89 E C -1.321 175.309 176.600 0.050 0.000 0.906 89 E CA -0.911 55.545 56.400 0.094 0.000 0.781 89 E CB 2.025 31.795 29.700 0.118 0.000 1.261 89 E HN 0.726 nan 8.360 nan 0.000 0.436 90 N N 1.019 119.755 118.700 0.060 0.000 2.455 90 N HA 0.357 5.097 4.740 0.000 0.000 0.280 90 N C -1.336 174.225 175.510 0.085 0.000 1.055 90 N CA -0.356 52.726 53.050 0.054 0.000 0.961 90 N CB 1.013 39.552 38.487 0.088 0.000 1.121 90 N HN 0.320 nan 8.380 nan 0.000 0.476 91 V N -0.192 119.747 119.914 0.041 0.000 3.114 91 V HA 0.706 4.826 4.120 0.000 0.000 0.308 91 V C -1.389 174.727 176.094 0.037 0.000 1.168 91 V CA -1.069 61.289 62.300 0.097 0.000 1.015 91 V CB 1.267 33.108 31.823 0.029 0.000 1.050 91 V HN 0.571 nan 8.190 nan 0.000 0.433 92 W N 1.401 122.701 121.300 -0.001 0.000 2.532 92 W HA 0.802 5.462 4.660 -0.000 0.000 0.321 92 W C -0.642 175.883 176.519 0.009 0.000 1.037 92 W CA -0.582 56.768 57.345 0.007 0.000 1.220 92 W CB 2.110 31.575 29.460 0.009 0.000 1.361 92 W HN 0.588 nan 8.180 nan 0.000 0.468 93 V N 4.313 124.303 119.914 0.128 0.000 2.555 93 V HA 0.368 4.488 4.120 0.000 0.000 0.302 93 V C -0.087 176.086 176.094 0.133 0.000 1.038 93 V CA -1.317 61.046 62.300 0.106 0.000 0.887 93 V CB 1.465 33.319 31.823 0.051 0.000 0.991 93 V HN 0.204 nan 8.190 nan 0.000 0.434 94 V N 6.677 126.666 119.914 0.125 0.000 2.529 94 V HA 0.240 4.360 4.120 0.000 0.000 0.292 94 V C 1.106 177.263 176.094 0.106 0.000 1.028 94 V CA -0.245 62.119 62.300 0.108 0.000 1.074 94 V CB 0.180 32.054 31.823 0.084 0.000 0.958 94 V HN 0.927 nan 8.190 nan 0.000 0.481 95 R N 3.209 123.756 120.500 0.078 0.000 3.627 95 R HA -0.193 4.147 4.340 0.000 0.000 0.281 95 R C 1.439 177.772 176.300 0.055 0.000 1.140 95 R CA 0.837 56.964 56.100 0.045 0.000 0.761 95 R CB -2.141 28.169 30.300 0.016 0.000 1.181 95 R HN 1.037 nan 8.270 nan 0.000 0.472 96 G N 0.454 109.321 108.800 0.112 0.000 2.498 96 G HA2 -0.210 3.750 3.960 0.000 0.000 0.219 96 G HA3 -0.210 3.750 3.960 0.000 0.000 0.219 96 G C 1.251 176.214 174.900 0.106 0.000 1.119 96 G CA 0.728 45.950 45.100 0.203 0.000 0.766 96 G HN 0.394 nan 8.290 nan 0.000 0.552 97 E N 1.005 121.217 120.200 0.020 0.000 2.147 97 E HA -0.228 4.122 4.350 0.000 0.000 0.199 97 E C 2.402 178.972 176.600 -0.051 0.000 1.005 97 E CA 1.625 58.017 56.400 -0.013 0.000 0.810 97 E CB -0.175 29.512 29.700 -0.021 0.000 0.736 97 E HN 0.755 nan 8.360 nan 0.000 0.460 98 K N -0.177 120.141 120.400 -0.137 0.000 2.152 98 K HA -0.195 4.125 4.320 0.000 0.000 0.206 98 K C 1.304 177.735 176.600 -0.283 0.000 1.048 98 K CA 1.514 57.648 56.287 -0.255 0.000 0.933 98 K CB -0.391 31.865 32.500 -0.406 0.000 0.721 98 K HN 0.203 nan 8.250 nan 0.000 0.447 99 Y N 1.534 121.819 120.300 -0.025 0.000 2.544 99 Y HA 0.091 4.641 4.550 0.000 0.000 0.286 99 Y C 1.252 177.135 175.900 -0.028 0.000 1.141 99 Y CA -0.346 57.739 58.100 -0.025 0.000 1.299 99 Y CB 0.052 38.494 38.460 -0.029 0.000 1.030 99 Y HN -0.172 nan 8.280 nan 0.000 0.543 100 V N 0.000 119.962 119.914 0.079 0.000 2.409 100 V HA 0.000 4.120 4.120 0.000 0.000 0.244 100 V CA 0.000 62.322 62.300 0.037 0.000 1.235 100 V CB 0.000 31.828 31.823 0.008 0.000 1.184 100 V HN 0.000 nan 8.190 nan 0.000 0.556