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 2z45_1_A DATA FIRST_RESID 3 DATA SEQUENCE FKKVAKETAI TLQSYLTYQA VRLISQQLSE TNPGQAIWLG EFSKRHPIQE DATA SEQUENCE SDLYLEAMML ENKELVLRIL TVRENLAEGV LEFLPEMVLS QIKQSNGNHR DATA SEQUENCE RSLLERLTQ 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.800 175.800 0.000 0.000 0.967 3 F CA 0.000 58.000 58.000 -0.001 0.000 1.383 3 F CB 0.000 38.999 39.000 -0.002 0.000 1.145 4 K N 0.212 120.668 120.400 0.093 0.000 2.026 4 K HA -0.191 4.129 4.320 -0.000 0.000 0.208 4 K C 2.054 178.695 176.600 0.069 0.000 1.048 4 K CA 1.602 57.927 56.287 0.064 0.000 0.929 4 K CB 0.144 32.659 32.500 0.026 0.000 0.713 4 K HN 0.201 nan 8.250 nan 0.000 0.439 5 K N 1.136 121.578 120.400 0.071 0.000 2.026 5 K HA -0.115 4.205 4.320 -0.000 0.000 0.208 5 K C 1.873 178.507 176.600 0.058 0.000 1.048 5 K CA 1.162 57.483 56.287 0.056 0.000 0.929 5 K CB -0.373 32.158 32.500 0.050 0.000 0.713 5 K HN -0.092 nan 8.250 nan 0.000 0.439 6 V N 0.942 120.904 119.914 0.080 0.000 2.287 6 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 6 V C 2.333 178.454 176.094 0.044 0.000 1.053 6 V CA 2.098 64.428 62.300 0.051 0.000 1.027 6 V CB -0.968 30.877 31.823 0.036 0.000 0.646 6 V HN 0.506 nan 8.190 nan 0.000 0.447 7 A N -0.220 122.644 122.820 0.073 0.000 1.908 7 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 7 A C 2.255 179.864 177.584 0.041 0.000 1.181 7 A CA 1.820 53.892 52.037 0.058 0.000 0.627 7 A CB -0.427 18.618 19.000 0.075 0.000 0.818 7 A HN 0.439 nan 8.150 nan 0.000 0.445 8 K N 0.171 120.596 120.400 0.041 0.000 2.025 8 K HA -0.102 4.218 4.320 -0.000 0.000 0.207 8 K C 1.763 178.380 176.600 0.028 0.000 1.049 8 K CA 1.658 57.965 56.287 0.033 0.000 0.933 8 K CB -0.646 31.872 32.500 0.031 0.000 0.714 8 K HN 0.719 nan 8.250 nan 0.000 0.438 9 E N 0.164 120.380 120.200 0.026 0.000 2.106 9 E HA -0.099 4.251 4.350 -0.000 0.000 0.192 9 E C 1.819 178.428 176.600 0.015 0.000 0.984 9 E CA 1.406 57.817 56.400 0.019 0.000 0.806 9 E CB -0.065 29.644 29.700 0.014 0.000 0.750 9 E HN 0.279 nan 8.360 nan 0.000 0.458 10 T N 0.763 115.324 114.554 0.012 0.000 2.777 10 T HA -0.120 4.230 4.350 -0.000 0.000 0.266 10 T C 2.000 176.711 174.700 0.018 0.000 1.040 10 T CA 1.131 63.235 62.100 0.006 0.000 1.141 10 T CB -0.167 68.701 68.868 -0.002 0.000 0.868 10 T HN 0.227 nan 8.240 nan 0.000 0.444 11 A N 1.008 123.843 122.820 0.026 0.000 1.930 11 A HA 0.024 4.344 4.320 -0.000 0.000 0.217 11 A C 2.264 179.872 177.584 0.040 0.000 1.175 11 A CA 1.045 53.102 52.037 0.034 0.000 0.627 11 A CB -0.730 18.289 19.000 0.033 0.000 0.815 11 A HN 0.508 nan 8.150 nan 0.000 0.443 12 I N -0.470 120.121 120.570 0.036 0.000 2.179 12 I HA -0.219 3.951 4.170 -0.000 0.000 0.242 12 I C 2.597 178.743 176.117 0.047 0.000 1.088 12 I CA 1.747 63.071 61.300 0.040 0.000 1.357 12 I CB -0.580 37.441 38.000 0.034 0.000 1.051 12 I HN 0.247 nan 8.210 nan 0.000 0.409 13 T N 1.182 115.759 114.554 0.039 0.000 2.684 13 T HA -0.185 4.165 4.350 -0.000 0.000 0.267 13 T C 1.860 176.609 174.700 0.081 0.000 1.036 13 T CA 1.221 63.347 62.100 0.044 0.000 1.148 13 T CB -0.344 68.531 68.868 0.013 0.000 0.863 13 T HN 0.123 nan 8.240 nan 0.000 0.436 14 L N 1.257 122.523 121.223 0.071 0.000 2.083 14 L HA -0.054 4.285 4.340 -0.000 0.000 0.209 14 L C 2.534 179.488 176.870 0.140 0.000 1.083 14 L CA 1.748 56.651 54.840 0.105 0.000 0.752 14 L CB -1.026 41.074 42.059 0.068 0.000 0.899 14 L HN 0.296 nan 8.230 nan 0.000 0.433 15 Q N -1.388 118.471 119.800 0.098 0.000 2.050 15 Q HA -0.180 4.160 4.340 -0.000 0.000 0.202 15 Q C 2.155 178.211 176.000 0.092 0.000 0.980 15 Q CA 2.046 57.901 55.803 0.086 0.000 0.840 15 Q CB 0.001 28.777 28.738 0.064 0.000 0.898 15 Q HN 0.535 nan 8.270 nan 0.000 0.424 16 S N -0.226 115.530 115.700 0.094 0.000 2.370 16 S HA -0.185 4.285 4.470 -0.000 0.000 0.226 16 S C 1.531 176.201 174.600 0.116 0.000 1.033 16 S CA 1.272 59.522 58.200 0.084 0.000 1.011 16 S CB -0.514 62.728 63.200 0.070 0.000 0.852 16 S HN 0.510 nan 8.310 nan 0.000 0.457 17 Y N 1.968 122.297 120.300 0.049 0.000 2.224 17 Y HA -0.026 4.524 4.550 0.000 0.000 0.289 17 Y C 1.843 177.831 175.900 0.146 0.000 1.146 17 Y CA 1.184 59.341 58.100 0.096 0.000 1.182 17 Y CB -0.288 38.209 38.460 0.063 0.000 0.983 17 Y HN 0.154 nan 8.280 nan 0.000 0.524 18 L N -1.195 120.107 121.223 0.133 0.000 2.217 18 L HA -0.179 4.161 4.340 -0.000 0.000 0.211 18 L C 2.193 179.049 176.870 -0.023 0.000 1.107 18 L CA 1.400 56.265 54.840 0.042 0.000 0.783 18 L CB -0.735 41.378 42.059 0.089 0.000 0.919 18 L HN 0.180 nan 8.230 nan 0.000 0.442 19 T N -0.947 113.607 114.554 -0.001 0.000 2.708 19 T HA -0.268 4.081 4.350 -0.000 0.000 0.266 19 T C 1.700 176.350 174.700 -0.083 0.000 1.037 19 T CA 1.644 63.730 62.100 -0.023 0.000 1.146 19 T CB -0.417 68.449 68.868 -0.004 0.000 0.865 19 T HN 0.367 nan 8.240 nan 0.000 0.435 20 Y N 2.044 122.206 120.300 -0.230 0.000 2.165 20 Y HA -0.184 4.366 4.550 -0.000 0.000 0.286 20 Y C 2.558 178.294 175.900 -0.274 0.000 1.155 20 Y CA 1.342 59.271 58.100 -0.286 0.000 1.164 20 Y CB -0.423 37.826 38.460 -0.352 0.000 0.978 20 Y HN 0.069 nan 8.280 nan 0.000 0.513 21 Q N 0.339 119.821 119.800 -0.529 0.000 2.079 21 Q HA -0.142 4.197 4.340 -0.000 0.000 0.200 21 Q C 2.601 178.411 176.000 -0.315 0.000 0.974 21 Q CA 1.448 56.947 55.803 -0.506 0.000 0.840 21 Q CB -0.761 27.805 28.738 -0.287 0.000 0.898 21 Q HN 0.651 nan 8.270 nan 0.000 0.430 22 A N 0.391 123.095 122.820 -0.194 0.000 1.902 22 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 22 A C 2.443 179.958 177.584 -0.116 0.000 1.181 22 A CA 1.498 53.467 52.037 -0.114 0.000 0.623 22 A CB -0.686 18.280 19.000 -0.057 0.000 0.818 22 A HN 0.205 nan 8.150 nan 0.000 0.443 23 V N 0.186 120.016 119.914 -0.139 0.000 2.343 23 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 23 V C 2.672 178.686 176.094 -0.133 0.000 1.051 23 V CA 2.313 64.561 62.300 -0.086 0.000 1.036 23 V CB -0.807 30.989 31.823 -0.046 0.000 0.654 23 V HN 0.733 nan 8.190 nan 0.000 0.451 24 R N -0.017 120.311 120.500 -0.287 0.000 2.083 24 R HA -0.178 4.162 4.340 -0.000 0.000 0.237 24 R C 2.289 178.495 176.300 -0.158 0.000 1.137 24 R CA 1.918 57.851 56.100 -0.278 0.000 0.951 24 R CB -0.388 29.607 30.300 -0.508 0.000 0.851 24 R HN 0.449 nan 8.270 nan 0.000 0.434 25 L N 0.395 121.529 121.223 -0.149 0.000 2.017 25 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 25 L C 2.582 179.419 176.870 -0.055 0.000 1.073 25 L CA 1.374 56.161 54.840 -0.088 0.000 0.745 25 L CB -0.397 41.615 42.059 -0.078 0.000 0.894 25 L HN 0.272 nan 8.230 nan 0.000 0.432 26 I N -0.907 119.634 120.570 -0.049 0.000 2.208 26 I HA -0.337 3.832 4.170 -0.000 0.000 0.245 26 I C 2.871 178.983 176.117 -0.009 0.000 1.097 26 I CA 1.403 62.689 61.300 -0.023 0.000 1.363 26 I CB -0.300 37.692 38.000 -0.013 0.000 1.051 26 I HN 0.232 nan 8.210 nan 0.000 0.413 27 S N 0.277 115.973 115.700 -0.007 0.000 2.365 27 S HA -0.307 4.163 4.470 -0.000 0.000 0.225 27 S C 2.028 176.630 174.600 0.003 0.000 1.039 27 S CA 1.899 60.106 58.200 0.011 0.000 1.033 27 S CB -0.239 62.967 63.200 0.009 0.000 0.887 27 S HN 0.459 nan 8.310 nan 0.000 0.447 28 Q N 0.137 119.928 119.800 -0.015 0.000 2.061 28 Q HA -0.192 4.147 4.340 -0.000 0.000 0.204 28 Q C 2.561 178.557 176.000 -0.007 0.000 0.984 28 Q CA 1.941 57.736 55.803 -0.012 0.000 0.846 28 Q CB -0.261 28.463 28.738 -0.024 0.000 0.902 28 Q HN 0.667 nan 8.270 nan 0.000 0.421 29 Q N 0.267 120.061 119.800 -0.011 0.000 2.084 29 Q HA -0.120 4.220 4.340 -0.000 0.000 0.202 29 Q C 2.159 178.157 176.000 -0.002 0.000 0.978 29 Q CA 1.021 56.819 55.803 -0.008 0.000 0.844 29 Q CB -0.058 28.673 28.738 -0.013 0.000 0.898 29 Q HN 0.378 nan 8.270 nan 0.000 0.426 30 L N 0.530 121.755 121.223 0.003 0.000 2.083 30 L HA -0.191 4.149 4.340 -0.000 0.000 0.209 30 L C 2.628 179.507 176.870 0.015 0.000 1.083 30 L CA 1.300 56.147 54.840 0.011 0.000 0.752 30 L CB -0.696 41.378 42.059 0.025 0.000 0.899 30 L HN 0.318 nan 8.230 nan 0.000 0.433 31 S N -0.456 115.254 115.700 0.016 0.000 2.419 31 S HA -0.225 4.245 4.470 -0.000 0.000 0.235 31 S C 1.607 176.213 174.600 0.011 0.000 1.019 31 S CA 1.487 59.697 58.200 0.017 0.000 0.982 31 S CB -0.295 62.914 63.200 0.015 0.000 0.789 31 S HN 0.556 nan 8.310 nan 0.000 0.490 32 E N 0.417 120.621 120.200 0.006 0.000 2.340 32 E HA 0.038 4.388 4.350 -0.000 0.000 0.194 32 E C 1.779 178.380 176.600 0.002 0.000 0.996 32 E CA 1.128 57.530 56.400 0.003 0.000 0.869 32 E CB 0.260 29.960 29.700 -0.000 0.000 0.835 32 E HN 0.887 nan 8.360 nan 0.000 0.493 33 T N -2.651 111.904 114.554 0.001 0.000 2.986 33 T HA 0.135 4.484 4.350 -0.000 0.000 0.264 33 T C 0.501 175.199 174.700 -0.003 0.000 0.964 33 T CA -0.378 61.721 62.100 -0.003 0.000 0.895 33 T CB 0.401 69.265 68.868 -0.007 0.000 1.163 33 T HN -0.134 nan 8.240 nan 0.000 0.517 34 N N 1.274 119.975 118.700 0.002 0.000 2.884 34 N HA 0.315 5.055 4.740 -0.000 0.000 0.211 34 N C -2.842 172.679 175.510 0.018 0.000 1.442 34 N CA -1.302 51.750 53.050 0.003 0.000 0.757 34 N CB 1.530 40.011 38.487 -0.009 0.000 1.461 34 N HN -0.058 nan 8.380 nan 0.000 0.557 35 P HA -0.041 nan 4.420 nan 0.000 0.216 35 P C 1.403 178.735 177.300 0.052 0.000 1.150 35 P CA 1.309 64.429 63.100 0.034 0.000 0.843 35 P CB 0.199 31.915 31.700 0.027 0.000 0.787 36 G N -0.222 108.607 108.800 0.047 0.000 2.440 36 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.218 36 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.218 36 G C 1.620 176.587 174.900 0.110 0.000 1.154 36 G CA 0.634 45.776 45.100 0.069 0.000 0.767 36 G HN 0.233 nan 8.290 nan 0.000 0.552 37 Q N 0.266 120.110 119.800 0.074 0.000 2.172 37 Q HA 0.060 4.400 4.340 -0.000 0.000 0.200 37 Q C 3.002 179.101 176.000 0.164 0.000 0.964 37 Q CA 1.157 57.018 55.803 0.097 0.000 0.855 37 Q CB -0.465 28.275 28.738 0.003 0.000 0.918 37 Q HN 0.458 nan 8.270 nan 0.000 0.444 38 A N 1.657 124.544 122.820 0.111 0.000 1.908 38 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 38 A C 2.084 179.745 177.584 0.129 0.000 1.181 38 A CA 1.644 53.744 52.037 0.105 0.000 0.627 38 A CB -0.806 18.232 19.000 0.064 0.000 0.818 38 A HN 0.498 nan 8.150 nan 0.000 0.445 39 I N -4.669 115.979 120.570 0.130 0.000 2.353 39 I HA -0.108 4.062 4.170 -0.000 0.000 0.248 39 I C 2.378 178.584 176.117 0.148 0.000 1.119 39 I CA 1.310 62.679 61.300 0.115 0.000 1.417 39 I CB -0.534 37.520 38.000 0.090 0.000 1.078 39 I HN 0.486 nan 8.210 nan 0.000 0.421 40 W N 2.043 123.369 121.300 0.044 0.000 2.335 40 W HA -0.236 4.423 4.660 -0.000 0.000 0.311 40 W C 2.330 178.906 176.519 0.096 0.000 1.213 40 W CA 1.908 59.288 57.345 0.059 0.000 1.274 40 W CB -0.197 29.280 29.460 0.028 0.000 1.148 40 W HN 0.199 nan 8.180 nan 0.000 0.498 41 L N 1.206 122.670 121.223 0.402 0.000 2.083 41 L HA 0.063 4.403 4.340 -0.000 0.000 0.209 41 L C 2.393 179.356 176.870 0.155 0.000 1.083 41 L CA 2.638 57.654 54.840 0.292 0.000 0.752 41 L CB -1.500 40.722 42.059 0.271 0.000 0.899 41 L HN 0.095 nan 8.230 nan 0.000 0.433 42 G N -1.031 107.836 108.800 0.112 0.000 2.446 42 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.217 42 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.217 42 G C 1.433 176.346 174.900 0.023 0.000 1.168 42 G CA 0.695 45.840 45.100 0.075 0.000 0.771 42 G HN 0.422 nan 8.290 nan 0.000 0.551 43 E N -0.003 120.163 120.200 -0.056 0.000 2.106 43 E HA -0.071 4.279 4.350 -0.000 0.000 0.192 43 E C 2.058 178.546 176.600 -0.186 0.000 0.984 43 E CA 0.388 56.706 56.400 -0.136 0.000 0.806 43 E CB -0.428 29.154 29.700 -0.195 0.000 0.750 43 E HN 0.516 nan 8.360 nan 0.000 0.458 44 F N 1.935 121.609 119.950 -0.461 0.000 2.134 44 F HA -0.180 4.346 4.527 -0.000 0.000 0.299 44 F C 2.301 178.072 175.800 -0.048 0.000 1.097 44 F CA 1.435 59.188 58.000 -0.412 0.000 1.264 44 F CB -0.003 38.521 39.000 -0.793 0.000 1.001 44 F HN -0.127 nan 8.300 nan 0.000 0.479 45 S N 0.020 115.873 115.700 0.255 0.000 2.447 45 S HA -0.135 4.335 4.470 -0.000 0.000 0.233 45 S C 1.717 176.391 174.600 0.124 0.000 1.006 45 S CA 0.976 59.380 58.200 0.340 0.000 0.957 45 S CB -0.272 63.142 63.200 0.356 0.000 0.773 45 S HN 0.409 nan 8.310 nan 0.000 0.507 46 K N 0.675 121.081 120.400 0.009 0.000 2.305 46 K HA 0.129 4.449 4.320 -0.000 0.000 0.199 46 K C 2.098 178.622 176.600 -0.127 0.000 1.047 46 K CA 0.540 56.800 56.287 -0.044 0.000 0.976 46 K CB 0.057 32.526 32.500 -0.052 0.000 0.765 46 K HN 0.211 nan 8.250 nan 0.000 0.474 47 R N -0.409 119.949 120.500 -0.237 0.000 2.189 47 R HA 0.090 4.430 4.340 -0.000 0.000 0.203 47 R C 0.237 176.146 176.300 -0.651 0.000 1.012 47 R CA 0.451 56.287 56.100 -0.441 0.000 1.015 47 R CB 0.360 30.336 30.300 -0.540 0.000 0.938 47 R HN 0.184 nan 8.270 nan 0.000 0.472 48 H N 1.522 120.387 119.070 -0.342 0.000 2.646 48 H HA 0.241 4.797 4.556 -0.000 0.000 0.328 48 H C -2.421 172.957 175.328 0.084 0.000 0.998 48 H CA -2.462 53.453 56.048 -0.222 0.000 1.225 48 H CB 1.732 31.164 29.762 -0.550 0.000 1.457 48 H HN -0.060 nan 8.280 nan 0.000 0.505 49 P HA 0.020 nan 4.420 nan 0.000 0.266 49 P C 1.059 178.465 177.300 0.178 0.000 1.215 49 P CA 0.025 63.205 63.100 0.134 0.000 0.763 49 P CB 1.146 32.880 31.700 0.057 0.000 0.806 50 I N 2.895 123.479 120.570 0.025 0.000 2.567 50 I HA -0.304 3.865 4.170 -0.000 0.000 0.257 50 I C 1.907 177.941 176.117 -0.138 0.000 1.184 50 I CA 1.436 62.539 61.300 -0.327 0.000 1.451 50 I CB 0.072 37.809 38.000 -0.438 0.000 1.089 50 I HN 0.239 nan 8.210 nan 0.000 0.441 51 Q N 1.064 120.836 119.800 -0.048 0.000 2.112 51 Q HA -0.169 4.171 4.340 -0.000 0.000 0.206 51 Q C 0.519 176.529 176.000 0.016 0.000 0.987 51 Q CA 1.306 57.096 55.803 -0.022 0.000 0.858 51 Q CB -0.201 28.527 28.738 -0.017 0.000 0.905 51 Q HN 0.521 nan 8.270 nan 0.000 0.420 52 E N 0.449 120.680 120.200 0.052 0.000 1.892 52 E HA 0.068 4.418 4.350 -0.000 0.000 0.271 52 E C 0.442 177.120 176.600 0.129 0.000 1.146 52 E CA 0.196 56.646 56.400 0.084 0.000 1.096 52 E CB 0.457 30.212 29.700 0.092 0.000 1.155 52 E HN 0.313 nan 8.360 nan 0.000 0.458 53 S N 1.597 117.352 115.700 0.093 0.000 2.387 53 S HA -0.163 4.307 4.470 -0.000 0.000 0.226 53 S C 1.327 176.033 174.600 0.177 0.000 1.026 53 S CA 0.792 59.058 58.200 0.110 0.000 0.972 53 S CB 0.050 63.278 63.200 0.046 0.000 0.814 53 S HN 0.224 nan 8.310 nan 0.000 0.477 54 D N 1.959 122.437 120.400 0.130 0.000 2.104 54 D HA -0.005 4.635 4.640 -0.000 0.000 0.194 54 D C 1.938 178.323 176.300 0.142 0.000 0.994 54 D CA 1.172 55.244 54.000 0.120 0.000 0.830 54 D CB -0.447 40.403 40.800 0.084 0.000 0.959 54 D HN 0.363 nan 8.370 nan 0.000 0.452 55 L N -0.543 120.770 121.223 0.149 0.000 2.093 55 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 55 L C 2.308 179.300 176.870 0.204 0.000 1.085 55 L CA 0.880 55.810 54.840 0.151 0.000 0.755 55 L CB -0.500 41.641 42.059 0.137 0.000 0.904 55 L HN 0.134 nan 8.230 nan 0.000 0.435 56 Y N 0.908 121.286 120.300 0.129 0.000 2.081 56 Y HA -0.299 4.251 4.550 0.000 0.000 0.280 56 Y C 2.379 178.400 175.900 0.203 0.000 1.163 56 Y CA 1.792 60.010 58.100 0.195 0.000 1.135 56 Y CB -0.150 38.431 38.460 0.201 0.000 0.970 56 Y HN -0.002 nan 8.280 nan 0.000 0.498 57 L N -0.274 121.135 121.223 0.310 0.000 2.109 57 L HA -0.164 4.176 4.340 -0.000 0.000 0.207 57 L C 2.336 179.244 176.870 0.062 0.000 1.086 57 L CA 1.519 56.455 54.840 0.160 0.000 0.760 57 L CB -0.500 41.659 42.059 0.167 0.000 0.910 57 L HN 0.257 nan 8.230 nan 0.000 0.437 58 E N 0.214 120.463 120.200 0.082 0.000 2.072 58 E HA -0.195 4.154 4.350 -0.000 0.000 0.191 58 E C 2.336 178.963 176.600 0.045 0.000 0.985 58 E CA 1.069 57.502 56.400 0.056 0.000 0.801 58 E CB -0.150 29.589 29.700 0.064 0.000 0.750 58 E HN 0.478 nan 8.360 nan 0.000 0.452 59 A N 1.293 124.143 122.820 0.051 0.000 1.883 59 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 59 A C 2.146 179.773 177.584 0.072 0.000 1.186 59 A CA 1.627 53.685 52.037 0.036 0.000 0.624 59 A CB -0.521 18.381 19.000 -0.162 0.000 0.822 59 A HN 0.251 nan 8.150 nan 0.000 0.444 60 M N -1.913 117.677 119.600 -0.016 0.000 2.296 60 M HA -0.103 4.377 4.480 -0.000 0.000 0.265 60 M C 2.115 178.345 176.300 -0.117 0.000 1.064 60 M CA 1.833 56.982 55.300 -0.251 0.000 1.109 60 M CB -0.111 32.085 32.600 -0.673 0.000 1.396 60 M HN 0.438 nan 8.290 nan 0.000 0.430 61 M N 0.466 120.030 119.600 -0.061 0.000 2.202 61 M HA -0.173 4.307 4.480 -0.000 0.000 0.262 61 M C 1.381 177.670 176.300 -0.019 0.000 1.063 61 M CA 1.858 57.135 55.300 -0.039 0.000 1.097 61 M CB -0.332 32.261 32.600 -0.012 0.000 1.382 61 M HN 0.322 nan 8.290 nan 0.000 0.413 62 L N -1.708 119.523 121.223 0.014 0.000 2.375 62 L HA 0.014 4.354 4.340 -0.000 0.000 0.215 62 L C 1.654 178.556 176.870 0.053 0.000 1.108 62 L CA 0.605 55.465 54.840 0.034 0.000 0.830 62 L CB -0.447 41.645 42.059 0.056 0.000 0.959 62 L HN 0.305 nan 8.230 nan 0.000 0.457 63 E N -0.675 119.575 120.200 0.083 0.000 2.413 63 E HA 0.067 4.417 4.350 -0.000 0.000 0.203 63 E C 0.121 176.711 176.600 -0.016 0.000 0.957 63 E CA 0.050 56.547 56.400 0.161 0.000 0.950 63 E CB 0.515 30.476 29.700 0.435 0.000 0.957 63 E HN 0.112 nan 8.360 nan 0.000 0.497 64 N N 0.846 119.452 118.700 -0.156 0.000 2.946 64 N HA 0.035 4.775 4.740 -0.000 0.000 0.213 64 N C -0.143 175.213 175.510 -0.257 0.000 1.440 64 N CA 0.010 52.837 53.050 -0.372 0.000 0.745 64 N CB 0.686 38.661 38.487 -0.855 0.000 1.471 64 N HN -0.096 nan 8.380 nan 0.000 0.569 65 K N 0.656 120.953 120.400 -0.171 0.000 2.097 65 K HA -0.118 4.202 4.320 -0.000 0.000 0.206 65 K C 0.643 177.168 176.600 -0.125 0.000 1.049 65 K CA 1.678 57.893 56.287 -0.121 0.000 0.933 65 K CB 0.426 32.875 32.500 -0.084 0.000 0.717 65 K HN 0.253 nan 8.250 nan 0.000 0.442 66 E N 0.809 120.921 120.200 -0.146 0.000 2.077 66 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 66 E C 1.755 178.276 176.600 -0.132 0.000 0.989 66 E CA 0.894 57.218 56.400 -0.128 0.000 0.800 66 E CB -0.240 29.379 29.700 -0.135 0.000 0.746 66 E HN 0.181 nan 8.360 nan 0.000 0.452 67 L N 0.078 121.190 121.223 -0.184 0.000 2.093 67 L HA -0.049 4.291 4.340 -0.000 0.000 0.208 67 L C 2.193 178.994 176.870 -0.115 0.000 1.085 67 L CA 1.217 55.962 54.840 -0.159 0.000 0.755 67 L CB -0.445 41.481 42.059 -0.221 0.000 0.904 67 L HN 0.103 nan 8.230 nan 0.000 0.435 68 V N -0.726 119.109 119.914 -0.131 0.000 2.427 68 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 68 V C 2.445 178.510 176.094 -0.048 0.000 1.051 68 V CA 1.719 63.967 62.300 -0.086 0.000 1.048 68 V CB -0.137 31.628 31.823 -0.097 0.000 0.666 68 V HN 0.471 nan 8.190 nan 0.000 0.456 69 L N -0.299 120.890 121.223 -0.056 0.000 2.046 69 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 69 L C 2.697 179.548 176.870 -0.031 0.000 1.077 69 L CA 2.218 57.035 54.840 -0.038 0.000 0.747 69 L CB -0.684 41.349 42.059 -0.042 0.000 0.896 69 L HN 0.290 nan 8.230 nan 0.000 0.432 70 R N 0.775 121.251 120.500 -0.040 0.000 2.073 70 R HA -0.169 4.171 4.340 -0.000 0.000 0.234 70 R C 2.317 178.605 176.300 -0.019 0.000 1.134 70 R CA 1.551 57.632 56.100 -0.031 0.000 0.952 70 R CB -0.264 30.012 30.300 -0.040 0.000 0.850 70 R HN 0.251 nan 8.270 nan 0.000 0.433 71 I N 0.734 121.295 120.570 -0.015 0.000 2.208 71 I HA -0.331 3.839 4.170 -0.000 0.000 0.245 71 I C 2.144 178.266 176.117 0.009 0.000 1.097 71 I CA 1.341 62.643 61.300 0.004 0.000 1.363 71 I CB -0.235 37.785 38.000 0.033 0.000 1.051 71 I HN 0.255 nan 8.210 nan 0.000 0.413 72 L N -0.208 121.019 121.223 0.008 0.000 2.093 72 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 72 L C 2.600 179.474 176.870 0.007 0.000 1.085 72 L CA 1.433 56.281 54.840 0.012 0.000 0.755 72 L CB -0.845 41.220 42.059 0.010 0.000 0.904 72 L HN 0.244 nan 8.230 nan 0.000 0.435 73 T N -0.756 113.798 114.554 -0.001 0.000 2.737 73 T HA -0.141 4.209 4.350 -0.000 0.000 0.265 73 T C 2.004 176.704 174.700 -0.001 0.000 1.038 73 T CA 1.280 63.379 62.100 -0.002 0.000 1.144 73 T CB -0.208 68.656 68.868 -0.008 0.000 0.866 73 T HN 0.037 nan 8.240 nan 0.000 0.434 74 V N 1.535 121.446 119.914 -0.005 0.000 2.407 74 V HA -0.165 3.955 4.120 -0.000 0.000 0.248 74 V C 2.612 178.704 176.094 -0.003 0.000 1.055 74 V CA 1.723 64.019 62.300 -0.007 0.000 1.049 74 V CB -0.615 31.198 31.823 -0.016 0.000 0.662 74 V HN 0.363 nan 8.190 nan 0.000 0.455 75 R N 0.042 120.542 120.500 0.001 0.000 2.081 75 R HA -0.211 4.129 4.340 -0.000 0.000 0.235 75 R C 2.369 178.680 176.300 0.018 0.000 1.131 75 R CA 2.015 58.120 56.100 0.008 0.000 0.960 75 R CB -0.228 30.081 30.300 0.015 0.000 0.856 75 R HN 0.667 nan 8.270 nan 0.000 0.436 76 E N -0.044 120.166 120.200 0.017 0.000 2.072 76 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 76 E C 1.378 177.991 176.600 0.022 0.000 0.985 76 E CA 1.171 57.583 56.400 0.020 0.000 0.801 76 E CB 0.059 29.768 29.700 0.016 0.000 0.750 76 E HN 0.365 nan 8.360 nan 0.000 0.452 77 N N 0.784 119.495 118.700 0.018 0.000 2.120 77 N HA -0.154 4.585 4.740 -0.000 0.000 0.188 77 N C 2.003 177.531 175.510 0.031 0.000 1.024 77 N CA 0.836 53.898 53.050 0.021 0.000 0.852 77 N CB -0.324 38.172 38.487 0.014 0.000 1.003 77 N HN 0.232 nan 8.380 nan 0.000 0.424 78 L N 0.667 121.907 121.223 0.028 0.000 1.994 78 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 78 L C 2.429 179.335 176.870 0.059 0.000 1.071 78 L CA 1.275 56.138 54.840 0.039 0.000 0.745 78 L CB -0.632 41.441 42.059 0.022 0.000 0.892 78 L HN 0.126 nan 8.230 nan 0.000 0.431 79 A N -0.105 122.747 122.820 0.052 0.000 1.873 79 A HA -0.279 4.041 4.320 -0.000 0.000 0.218 79 A C 2.132 179.750 177.584 0.057 0.000 1.193 79 A CA 2.071 54.144 52.037 0.059 0.000 0.629 79 A CB -0.622 18.407 19.000 0.048 0.000 0.826 79 A HN 0.472 nan 8.150 nan 0.000 0.447 80 E N -1.098 119.129 120.200 0.044 0.000 2.077 80 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 80 E C 2.147 178.777 176.600 0.050 0.000 0.989 80 E CA 0.811 57.233 56.400 0.035 0.000 0.800 80 E CB -0.332 29.383 29.700 0.025 0.000 0.746 80 E HN 0.633 nan 8.360 nan 0.000 0.452 81 G N 0.610 109.457 108.800 0.079 0.000 2.394 81 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.215 81 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.215 81 G C 1.690 176.735 174.900 0.242 0.000 1.165 81 G CA 1.096 46.276 45.100 0.133 0.000 0.784 81 G HN 0.308 nan 8.290 nan 0.000 0.535 82 V N -1.731 118.313 119.914 0.217 0.000 3.263 82 V HA 0.317 4.437 4.120 -0.000 0.000 0.248 82 V C 2.529 178.789 176.094 0.276 0.000 1.145 82 V CA 0.399 62.895 62.300 0.326 0.000 1.107 82 V CB -0.259 31.679 31.823 0.191 0.000 0.797 82 V HN 0.235 nan 8.190 nan 0.000 0.467 83 L N 0.242 121.550 121.223 0.141 0.000 2.012 83 L HA -0.103 4.237 4.340 -0.000 0.000 0.210 83 L C 2.941 179.844 176.870 0.056 0.000 1.073 83 L CA 2.106 57.000 54.840 0.091 0.000 0.748 83 L CB -0.649 41.444 42.059 0.056 0.000 0.891 83 L HN 0.328 nan 8.230 nan 0.000 0.431 84 E N -0.479 119.703 120.200 -0.030 0.000 2.409 84 E HA -0.147 4.203 4.350 -0.000 0.000 0.198 84 E C 2.010 178.516 176.600 -0.157 0.000 1.024 84 E CA 0.875 57.204 56.400 -0.119 0.000 0.861 84 E CB -0.059 29.520 29.700 -0.203 0.000 0.788 84 E HN 0.446 nan 8.360 nan 0.000 0.521 85 F N 0.478 120.438 119.950 0.017 0.000 2.259 85 F HA -0.045 4.482 4.527 -0.000 0.000 0.298 85 F C 2.225 178.033 175.800 0.013 0.000 1.088 85 F CA 0.545 58.553 58.000 0.015 0.000 1.358 85 F CB -0.405 38.605 39.000 0.017 0.000 1.040 85 F HN -0.033 nan 8.300 nan 0.000 0.505 86 L N -0.081 121.256 121.223 0.190 0.000 2.017 86 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 86 L C -0.325 176.587 176.870 0.070 0.000 1.073 86 L CA 1.339 56.247 54.840 0.114 0.000 0.745 86 L CB -2.135 39.975 42.059 0.085 0.000 0.894 86 L HN 0.072 nan 8.230 nan 0.000 0.432 87 P HA -0.164 nan 4.420 nan 0.000 0.215 87 P C 1.238 178.559 177.300 0.036 0.000 1.153 87 P CA 1.297 64.416 63.100 0.033 0.000 0.853 87 P CB 0.111 31.824 31.700 0.022 0.000 0.788 88 E N -1.297 118.932 120.200 0.049 0.000 2.072 88 E HA -0.070 4.280 4.350 -0.000 0.000 0.190 88 E C 2.063 178.696 176.600 0.055 0.000 0.982 88 E CA 1.170 57.600 56.400 0.051 0.000 0.803 88 E CB -0.780 28.956 29.700 0.060 0.000 0.755 88 E HN 0.202 nan 8.360 nan 0.000 0.453 89 M N -0.155 119.490 119.600 0.074 0.000 2.080 89 M HA -0.175 4.305 4.480 -0.000 0.000 0.260 89 M C 2.163 178.482 176.300 0.032 0.000 1.068 89 M CA 1.190 56.523 55.300 0.055 0.000 1.109 89 M CB -0.278 32.360 32.600 0.063 0.000 1.342 89 M HN 0.018 nan 8.290 nan 0.000 0.405 90 V N 0.270 120.200 119.914 0.027 0.000 2.307 90 V HA -0.229 3.891 4.120 -0.000 0.000 0.245 90 V C 2.302 178.399 176.094 0.006 0.000 1.045 90 V CA 1.427 63.733 62.300 0.009 0.000 1.024 90 V CB -0.641 31.182 31.823 0.000 0.000 0.651 90 V HN 0.384 nan 8.190 nan 0.000 0.449 91 L N 0.979 122.209 121.223 0.011 0.000 2.046 91 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 91 L C 2.717 179.594 176.870 0.011 0.000 1.077 91 L CA 2.500 57.345 54.840 0.008 0.000 0.747 91 L CB -0.736 41.330 42.059 0.012 0.000 0.896 91 L HN 0.505 nan 8.230 nan 0.000 0.432 92 S N -1.617 114.093 115.700 0.017 0.000 2.383 92 S HA -0.232 4.238 4.470 -0.000 0.000 0.227 92 S C 1.910 176.519 174.600 0.014 0.000 1.026 92 S CA 1.119 59.329 58.200 0.016 0.000 0.981 92 S CB -0.548 62.665 63.200 0.021 0.000 0.818 92 S HN 0.642 nan 8.310 nan 0.000 0.472 93 Q N 0.588 120.396 119.800 0.013 0.000 2.096 93 Q HA 0.003 4.343 4.340 -0.000 0.000 0.204 93 Q C 2.251 178.260 176.000 0.015 0.000 0.982 93 Q CA 1.906 57.716 55.803 0.012 0.000 0.850 93 Q CB -0.395 28.348 28.738 0.008 0.000 0.901 93 Q HN 0.628 nan 8.270 nan 0.000 0.422 94 I N 0.511 121.087 120.570 0.010 0.000 2.202 94 I HA -0.290 3.880 4.170 -0.000 0.000 0.242 94 I C 2.164 178.293 176.117 0.019 0.000 1.091 94 I CA 1.188 62.494 61.300 0.010 0.000 1.368 94 I CB -0.156 37.840 38.000 -0.008 0.000 1.058 94 I HN 0.142 nan 8.210 nan 0.000 0.410 95 K N 0.236 120.644 120.400 0.014 0.000 2.032 95 K HA -0.286 4.034 4.320 -0.000 0.000 0.209 95 K C 2.154 178.766 176.600 0.020 0.000 1.048 95 K CA 1.736 58.033 56.287 0.016 0.000 0.927 95 K CB -0.220 32.288 32.500 0.012 0.000 0.712 95 K HN 0.285 nan 8.250 nan 0.000 0.441 96 Q N 0.543 120.353 119.800 0.017 0.000 2.050 96 Q HA -0.171 4.169 4.340 -0.000 0.000 0.202 96 Q C 2.202 178.212 176.000 0.017 0.000 0.980 96 Q CA 1.982 57.791 55.803 0.011 0.000 0.840 96 Q CB -0.121 28.620 28.738 0.005 0.000 0.898 96 Q HN 0.187 nan 8.270 nan 0.000 0.424 97 S N -0.103 115.624 115.700 0.045 0.000 2.368 97 S HA -0.166 4.304 4.470 -0.000 0.000 0.225 97 S C 1.599 176.326 174.600 0.212 0.000 1.030 97 S CA 1.534 59.801 58.200 0.112 0.000 0.999 97 S CB -0.352 62.934 63.200 0.142 0.000 0.844 97 S HN 0.485 nan 8.310 nan 0.000 0.459 98 N N 1.286 120.062 118.700 0.126 0.000 2.120 98 N HA -0.016 4.723 4.740 -0.000 0.000 0.188 98 N C 1.870 177.431 175.510 0.085 0.000 1.024 98 N CA 1.390 54.506 53.050 0.109 0.000 0.852 98 N CB -1.268 37.248 38.487 0.047 0.000 1.003 98 N HN 0.525 nan 8.380 nan 0.000 0.424 99 G N 0.925 109.751 108.800 0.043 0.000 2.421 99 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.216 99 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.216 99 G C 1.540 176.436 174.900 -0.008 0.000 1.171 99 G CA 0.665 45.775 45.100 0.016 0.000 0.775 99 G HN 0.269 nan 8.290 nan 0.000 0.543 100 N N 0.489 119.161 118.700 -0.048 0.000 2.120 100 N HA -0.065 4.675 4.740 -0.000 0.000 0.188 100 N C 1.848 177.247 175.510 -0.184 0.000 1.024 100 N CA 1.215 54.180 53.050 -0.142 0.000 0.852 100 N CB -0.520 37.829 38.487 -0.231 0.000 1.003 100 N HN 0.544 nan 8.380 nan 0.000 0.424 101 H N -0.221 118.845 119.070 -0.007 0.000 2.403 101 H HA 0.196 4.752 4.556 0.000 0.000 0.298 101 H C 2.034 177.358 175.328 -0.007 0.000 1.059 101 H CA 0.848 56.891 56.048 -0.008 0.000 1.363 101 H CB 0.221 29.977 29.762 -0.010 0.000 1.410 101 H HN 0.083 nan 8.280 nan 0.000 0.528 102 R N 0.385 120.944 120.500 0.097 0.000 2.081 102 R HA -0.044 4.296 4.340 -0.000 0.000 0.235 102 R C 2.292 178.607 176.300 0.025 0.000 1.131 102 R CA 1.169 57.300 56.100 0.051 0.000 0.960 102 R CB -0.021 30.301 30.300 0.037 0.000 0.856 102 R HN 0.257 nan 8.270 nan 0.000 0.436 103 R N -0.301 120.204 120.500 0.007 0.000 2.073 103 R HA -0.119 4.221 4.340 -0.000 0.000 0.234 103 R C 2.520 178.815 176.300 -0.007 0.000 1.134 103 R CA 1.731 57.828 56.100 -0.006 0.000 0.952 103 R CB -0.423 29.865 30.300 -0.020 0.000 0.850 103 R HN 0.158 nan 8.270 nan 0.000 0.433 104 S N 0.803 116.495 115.700 -0.014 0.000 2.383 104 S HA -0.128 4.342 4.470 -0.000 0.000 0.229 104 S C 1.925 176.532 174.600 0.013 0.000 1.030 104 S CA 1.005 59.200 58.200 -0.009 0.000 1.002 104 S CB -0.103 63.084 63.200 -0.022 0.000 0.829 104 S HN 0.301 nan 8.310 nan 0.000 0.467 105 L N 0.382 121.622 121.223 0.028 0.000 2.027 105 L HA 0.026 4.366 4.340 -0.000 0.000 0.206 105 L C 2.420 179.300 176.870 0.015 0.000 1.074 105 L CA 1.156 56.012 54.840 0.027 0.000 0.745 105 L CB -0.337 41.743 42.059 0.035 0.000 0.898 105 L HN 0.386 nan 8.230 nan 0.000 0.433 106 L N -0.182 121.049 121.223 0.012 0.000 2.083 106 L HA -0.228 4.112 4.340 -0.000 0.000 0.209 106 L C 2.237 179.109 176.870 0.004 0.000 1.083 106 L CA 1.804 56.649 54.840 0.008 0.000 0.752 106 L CB -0.468 41.595 42.059 0.006 0.000 0.899 106 L HN 0.272 nan 8.230 nan 0.000 0.433 107 E N -1.088 119.114 120.200 0.003 0.000 2.152 107 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 107 E C 2.241 178.842 176.600 0.002 0.000 0.983 107 E CA 0.638 57.038 56.400 0.000 0.000 0.818 107 E CB 0.005 29.703 29.700 -0.003 0.000 0.758 107 E HN 0.481 nan 8.360 nan 0.000 0.467 108 R N 0.433 120.936 120.500 0.004 0.000 2.066 108 R HA -0.048 4.292 4.340 -0.000 0.000 0.232 108 R C 2.399 178.701 176.300 0.004 0.000 1.131 108 R CA 0.945 57.048 56.100 0.005 0.000 0.955 108 R CB -0.246 30.059 30.300 0.008 0.000 0.851 108 R HN 0.142 nan 8.270 nan 0.000 0.432 109 L N -0.541 120.685 121.223 0.005 0.000 2.141 109 L HA -0.148 4.191 4.340 -0.000 0.000 0.209 109 L C 2.360 179.232 176.870 0.003 0.000 1.094 109 L CA 1.217 56.060 54.840 0.004 0.000 0.763 109 L CB -0.304 41.758 42.059 0.005 0.000 0.908 109 L HN 0.250 nan 8.230 nan 0.000 0.437 110 T N -2.190 112.365 114.554 0.003 0.000 3.040 110 T HA 0.102 4.452 4.350 -0.000 0.000 0.252 110 T C 0.776 175.477 174.700 0.001 0.000 1.064 110 T CA 0.451 62.552 62.100 0.002 0.000 1.110 110 T CB 0.378 69.247 68.868 0.002 0.000 0.921 110 T HN 0.233 nan 8.240 nan 0.000 0.480 111 Q N 0.000 119.800 119.800 0.001 0.000 2.315 111 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 111 Q CA 0.000 55.803 55.803 0.000 0.000 1.022 111 Q CB 0.000 28.738 28.738 -0.001 0.000 1.108 111 Q HN 0.000 nan 8.270 nan 0.000 0.481