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 1vm0_1_A DATA FIRST_RESID 19 DATA SEQUENCE KKNRIQVSNT KKPLFFYVNL AKRYXQQYND VELSALGXAI ATVVTVTEIL DATA SEQUENCE KNNGFAVEKK IXTSIVDIKX XXXXXPVQKA KIEITLVKSE KFDELXAAA 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 19 K HA 0.000 nan 4.320 nan 0.000 0.191 19 K C 0.000 176.533 176.600 -0.112 0.000 0.988 19 K CA 0.000 56.252 56.287 -0.058 0.000 0.838 19 K CB 0.000 32.481 32.500 -0.031 0.000 1.064 20 K N 1.193 121.463 120.400 -0.217 0.000 2.147 20 K HA -0.065 4.255 4.320 0.000 0.000 0.205 20 K C 0.818 177.023 176.600 -0.659 0.000 1.049 20 K CA 1.722 57.798 56.287 -0.352 0.000 0.936 20 K CB -0.085 32.187 32.500 -0.380 0.000 0.722 20 K HN 0.346 nan 8.250 nan 0.000 0.446 21 N N 0.228 118.536 118.700 -0.653 0.000 2.234 21 N HA -0.023 4.717 4.740 0.000 0.000 0.227 21 N C -0.412 175.127 175.510 0.048 0.000 1.151 21 N CA -0.174 52.525 53.050 -0.584 0.000 0.865 21 N CB 0.287 38.347 38.487 -0.712 0.000 1.066 21 N HN -0.064 nan 8.380 nan 0.000 0.515 22 R N 0.727 121.284 120.500 0.096 0.000 2.346 22 R HA 0.512 4.852 4.340 0.000 0.000 0.311 22 R C -0.838 175.606 176.300 0.240 0.000 0.983 22 R CA -0.442 55.747 56.100 0.148 0.000 0.880 22 R CB 0.794 31.125 30.300 0.052 0.000 1.100 22 R HN 0.082 nan 8.270 nan 0.000 0.453 23 I N 4.155 124.810 120.570 0.141 0.000 2.355 23 I HA 0.194 4.364 4.170 0.000 0.000 0.288 23 I C -0.257 175.903 176.117 0.072 0.000 0.999 23 I CA -0.588 60.761 61.300 0.082 0.000 1.163 23 I CB 1.724 39.703 38.000 -0.035 0.000 1.316 23 I HN 0.503 nan 8.210 nan 0.000 0.454 24 Q N 6.894 126.755 119.800 0.102 0.000 2.303 24 Q HA 0.356 4.696 4.340 0.000 0.000 0.257 24 Q C -1.470 174.579 176.000 0.081 0.000 0.941 24 Q CA -0.536 55.306 55.803 0.064 0.000 0.931 24 Q CB 1.986 30.765 28.738 0.067 0.000 1.215 24 Q HN 0.482 nan 8.270 nan 0.000 0.437 25 V N 4.540 124.422 119.914 -0.054 0.000 2.334 25 V HA 0.175 4.296 4.120 0.000 0.000 0.267 25 V C 0.628 176.679 176.094 -0.070 0.000 1.040 25 V CA 0.292 62.464 62.300 -0.214 0.000 0.866 25 V CB 0.627 32.130 31.823 -0.534 0.000 1.019 25 V HN 0.895 nan 8.190 nan 0.000 0.468 26 S N 1.933 117.667 115.700 0.056 0.000 2.904 26 S HA 0.174 4.644 4.470 0.000 0.000 0.260 26 S C 0.170 174.816 174.600 0.077 0.000 1.000 26 S CA -0.467 57.762 58.200 0.048 0.000 1.274 26 S CB 0.006 63.232 63.200 0.043 0.000 1.196 26 S HN 0.536 nan 8.310 nan 0.000 0.678 27 N N 2.978 121.768 118.700 0.150 0.000 2.485 27 N HA 0.255 4.995 4.740 0.000 0.000 0.243 27 N C 1.014 176.589 175.510 0.108 0.000 0.987 27 N CA 0.393 53.507 53.050 0.107 0.000 0.940 27 N CB 1.808 40.338 38.487 0.070 0.000 1.122 27 N HN 0.361 nan 8.380 nan 0.000 0.509 28 T N 0.541 115.127 114.554 0.053 0.000 3.072 28 T HA 0.016 4.366 4.350 0.000 0.000 0.266 28 T C 1.108 175.823 174.700 0.026 0.000 1.127 28 T CA 0.901 63.027 62.100 0.044 0.000 1.107 28 T CB 0.035 68.916 68.868 0.021 0.000 0.910 28 T HN 0.370 nan 8.240 nan 0.000 0.513 29 K N 0.623 121.022 120.400 -0.002 0.000 2.365 29 K HA 0.118 4.438 4.320 0.000 0.000 0.197 29 K C 0.431 176.995 176.600 -0.060 0.000 1.042 29 K CA 0.302 56.568 56.287 -0.035 0.000 0.987 29 K CB 0.142 32.607 32.500 -0.059 0.000 0.779 29 K HN 0.267 nan 8.250 nan 0.000 0.484 30 K N 2.152 122.519 120.400 -0.055 0.000 2.270 30 K HA 0.197 4.517 4.320 0.000 0.000 0.276 30 K C -2.345 174.264 176.600 0.015 0.000 1.023 30 K CA -2.002 54.210 56.287 -0.126 0.000 0.955 30 K CB 0.114 32.422 32.500 -0.321 0.000 0.975 30 K HN -0.058 nan 8.250 nan 0.000 0.471 31 P HA 0.079 nan 4.420 nan 0.000 0.275 31 P C 0.931 178.332 177.300 0.169 0.000 1.228 31 P CA -0.633 62.498 63.100 0.052 0.000 0.786 31 P CB 0.551 32.263 31.700 0.019 0.000 0.927 32 L N 2.289 123.608 121.223 0.160 0.000 2.021 32 L HA -0.218 4.122 4.340 0.000 0.000 0.215 32 L C 1.831 178.943 176.870 0.404 0.000 1.074 32 L CA 2.112 57.124 54.840 0.286 0.000 0.760 32 L CB -1.171 40.987 42.059 0.165 0.000 0.889 32 L HN 0.248 nan 8.230 nan 0.000 0.433 33 F N -1.075 118.925 119.950 0.084 0.000 2.408 33 F HA -0.163 4.364 4.527 0.000 0.000 0.300 33 F C 2.282 178.076 175.800 -0.009 0.000 1.090 33 F CA 0.409 58.423 58.000 0.024 0.000 1.427 33 F CB -1.434 37.571 39.000 0.008 0.000 1.070 33 F HN 0.233 nan 8.300 nan 0.000 0.549 34 F N 0.097 120.070 119.950 0.039 0.000 2.069 34 F HA -0.299 4.228 4.527 0.000 0.000 0.298 34 F C 2.126 177.797 175.800 -0.215 0.000 1.113 34 F CA 1.833 59.731 58.000 -0.170 0.000 1.214 34 F CB -0.925 37.850 39.000 -0.375 0.000 0.978 34 F HN -0.068 nan 8.300 nan 0.000 0.474 35 Y N -0.342 119.894 120.300 -0.106 0.000 2.263 35 Y HA -0.098 4.452 4.550 -0.000 0.000 0.292 35 Y C 2.490 178.251 175.900 -0.231 0.000 1.130 35 Y CA 1.300 59.260 58.100 -0.233 0.000 1.179 35 Y CB -1.141 37.312 38.460 -0.013 0.000 0.998 35 Y HN -0.072 nan 8.280 nan 0.000 0.532 36 V N 0.447 120.366 119.914 0.009 0.000 2.261 36 V HA -0.289 3.831 4.120 0.000 0.000 0.246 36 V C 1.959 177.915 176.094 -0.230 0.000 1.047 36 V CA 2.038 64.272 62.300 -0.110 0.000 1.015 36 V CB -0.582 31.141 31.823 -0.166 0.000 0.642 36 V HN 0.426 nan 8.190 nan 0.000 0.446 37 N N 0.028 118.578 118.700 -0.250 0.000 2.166 37 N HA -0.128 4.612 4.740 0.000 0.000 0.186 37 N C 1.635 176.982 175.510 -0.272 0.000 1.019 37 N CA 1.147 54.043 53.050 -0.257 0.000 0.856 37 N CB -0.475 37.891 38.487 -0.200 0.000 0.993 37 N HN 0.353 nan 8.380 nan 0.000 0.426 38 L N 1.067 122.036 121.223 -0.424 0.000 2.093 38 L HA 0.014 4.354 4.340 0.000 0.000 0.208 38 L C 2.074 178.693 176.870 -0.419 0.000 1.085 38 L CA 1.317 55.852 54.840 -0.509 0.000 0.755 38 L CB -0.825 40.731 42.059 -0.837 0.000 0.904 38 L HN 0.113 nan 8.230 nan 0.000 0.435 39 A N -0.758 121.880 122.820 -0.305 0.000 1.933 39 A HA -0.233 4.087 4.320 0.000 0.000 0.218 39 A C 2.326 179.900 177.584 -0.016 0.000 1.175 39 A CA 1.924 53.867 52.037 -0.157 0.000 0.628 39 A CB -0.453 18.488 19.000 -0.099 0.000 0.814 39 A HN 0.490 nan 8.150 nan 0.000 0.444 40 K N -0.959 119.418 120.400 -0.038 0.000 2.057 40 K HA -0.070 4.250 4.320 0.000 0.000 0.206 40 K C 2.256 178.981 176.600 0.208 0.000 1.050 40 K CA 1.015 57.371 56.287 0.116 0.000 0.935 40 K CB -0.138 32.310 32.500 -0.087 0.000 0.715 40 K HN 0.184 nan 8.250 nan 0.000 0.439 41 R N 0.225 120.784 120.500 0.097 0.000 2.081 41 R HA -0.040 4.300 4.340 0.000 0.000 0.235 41 R C 1.062 177.512 176.300 0.249 0.000 1.131 41 R CA 1.089 57.278 56.100 0.148 0.000 0.960 41 R CB -0.626 29.736 30.300 0.103 0.000 0.856 41 R HN 0.154 nan 8.270 nan 0.000 0.436 45 Q N -0.675 119.004 119.800 -0.202 0.000 2.349 45 Q HA 0.112 4.452 4.340 0.000 0.000 0.209 45 Q C 0.622 176.306 176.000 -0.526 0.000 0.920 45 Q CA 0.946 56.467 55.803 -0.470 0.000 0.901 45 Q CB 0.506 28.679 28.738 -0.942 0.000 1.021 45 Q HN 0.350 nan 8.270 nan 0.000 0.519 46 Y N -0.708 119.554 120.300 -0.063 0.000 2.430 46 Y HA 0.202 4.751 4.550 -0.001 0.000 0.248 46 Y C 0.635 176.491 175.900 -0.073 0.000 1.108 46 Y CA -0.410 57.646 58.100 -0.073 0.000 1.264 46 Y CB 0.885 39.289 38.460 -0.093 0.000 1.172 46 Y HN 0.021 nan 8.280 nan 0.000 0.520 47 N N -0.600 118.105 118.700 0.008 0.000 2.430 47 N HA -0.167 4.573 4.740 0.000 0.000 0.206 47 N C -0.603 174.866 175.510 -0.068 0.000 1.257 47 N CA 1.817 54.821 53.050 -0.076 0.000 2.683 47 N CB -1.314 37.146 38.487 -0.045 0.000 0.842 47 N HN 0.551 nan 8.380 nan 0.000 0.455 48 D N 0.160 120.574 120.400 0.023 0.000 2.477 48 D HA 0.673 5.313 4.640 0.000 0.000 0.234 48 D C -0.552 175.794 176.300 0.076 0.000 1.048 48 D CA -0.615 53.397 54.000 0.020 0.000 0.959 48 D CB 2.559 43.364 40.800 0.008 0.000 1.408 48 D HN 0.011 nan 8.370 nan 0.000 0.496 49 V N -0.585 119.368 119.914 0.065 0.000 2.851 49 V HA 0.365 4.485 4.120 0.000 0.000 0.307 49 V C -1.637 174.495 176.094 0.064 0.000 1.129 49 V CA -0.528 61.843 62.300 0.117 0.000 0.932 49 V CB 2.015 33.932 31.823 0.157 0.000 1.024 49 V HN 0.611 nan 8.190 nan 0.000 0.426 50 E N 6.003 126.244 120.200 0.069 0.000 2.151 50 E HA 0.593 4.943 4.350 0.000 0.000 0.275 50 E C -1.306 175.318 176.600 0.040 0.000 0.936 50 E CA -0.554 55.868 56.400 0.037 0.000 0.777 50 E CB 2.061 31.773 29.700 0.020 0.000 1.108 50 E HN 0.577 nan 8.360 nan 0.000 0.401 51 L N 2.390 123.621 121.223 0.013 0.000 2.313 51 L HA 0.497 4.837 4.340 0.000 0.000 0.283 51 L C -0.132 176.729 176.870 -0.015 0.000 1.013 51 L CA -0.700 54.135 54.840 -0.008 0.000 0.816 51 L CB 1.433 43.477 42.059 -0.026 0.000 1.236 51 L HN 0.503 nan 8.230 nan 0.000 0.419 52 S N 1.859 117.547 115.700 -0.020 0.000 2.548 52 S HA 0.983 5.453 4.470 0.000 0.000 0.286 52 S C -0.748 173.828 174.600 -0.041 0.000 1.098 52 S CA -0.587 57.599 58.200 -0.022 0.000 0.930 52 S CB 2.671 65.867 63.200 -0.006 0.000 1.070 52 S HN 0.884 nan 8.310 nan 0.000 0.480 53 A N 1.555 124.351 122.820 -0.040 0.000 2.610 53 A HA 0.747 5.067 4.320 0.000 0.000 0.291 53 A C -1.666 175.901 177.584 -0.030 0.000 1.086 53 A CA -0.913 51.096 52.037 -0.046 0.000 0.677 53 A CB 0.895 19.849 19.000 -0.076 0.000 1.278 53 A HN 0.870 nan 8.150 nan 0.000 0.414 54 L N 1.317 122.525 121.223 -0.025 0.000 2.331 54 L HA 0.685 5.025 4.340 0.000 0.000 0.275 54 L C 1.154 178.013 176.870 -0.019 0.000 1.022 54 L CA 0.020 54.849 54.840 -0.018 0.000 0.812 54 L CB 1.423 43.476 42.059 -0.011 0.000 1.257 54 L HN 1.588 nan 8.230 nan 0.000 0.435 58 I N 0.858 121.401 120.570 -0.045 0.000 2.264 58 I HA -0.270 3.900 4.170 0.000 0.000 0.248 58 I C 2.889 178.984 176.117 -0.037 0.000 1.111 58 I CA 1.469 62.745 61.300 -0.040 0.000 1.382 58 I CB -0.237 37.747 38.000 -0.026 0.000 1.060 58 I HN 0.420 nan 8.210 nan 0.000 0.418 59 A N 0.343 123.146 122.820 -0.029 0.000 1.948 59 A HA -0.241 4.079 4.320 0.000 0.000 0.220 59 A C 2.380 179.950 177.584 -0.024 0.000 1.177 59 A CA 2.606 54.631 52.037 -0.019 0.000 0.636 59 A CB -1.083 17.910 19.000 -0.012 0.000 0.815 59 A HN 0.396 nan 8.150 nan 0.000 0.449 60 T N -0.574 113.951 114.554 -0.048 0.000 2.777 60 T HA -0.090 4.260 4.350 0.000 0.000 0.266 60 T C 1.888 176.543 174.700 -0.075 0.000 1.040 60 T CA 1.454 63.517 62.100 -0.063 0.000 1.141 60 T CB -0.386 68.402 68.868 -0.133 0.000 0.868 60 T HN 0.161 nan 8.240 nan 0.000 0.444 61 V N 1.265 121.120 119.914 -0.098 0.000 2.332 61 V HA -0.158 3.962 4.120 0.000 0.000 0.248 61 V C 2.643 178.718 176.094 -0.033 0.000 1.055 61 V CA 1.330 63.583 62.300 -0.078 0.000 1.038 61 V CB -0.701 31.076 31.823 -0.076 0.000 0.651 61 V HN 0.300 nan 8.190 nan 0.000 0.450 62 V N -0.143 119.758 119.914 -0.022 0.000 2.287 62 V HA -0.302 3.818 4.120 0.000 0.000 0.248 62 V C 2.575 178.674 176.094 0.010 0.000 1.053 62 V CA 2.771 65.069 62.300 -0.004 0.000 1.027 62 V CB -0.929 30.892 31.823 -0.003 0.000 0.646 62 V HN 0.628 nan 8.190 nan 0.000 0.447 63 T N -0.248 114.315 114.554 0.014 0.000 2.708 63 T HA -0.162 4.188 4.350 0.000 0.000 0.266 63 T C 1.951 176.679 174.700 0.047 0.000 1.037 63 T CA 1.608 63.730 62.100 0.036 0.000 1.146 63 T CB -0.257 68.637 68.868 0.043 0.000 0.865 63 T HN 0.265 nan 8.240 nan 0.000 0.435 64 V N 1.709 121.645 119.914 0.037 0.000 2.282 64 V HA -0.243 3.877 4.120 0.000 0.000 0.249 64 V C 2.786 178.896 176.094 0.026 0.000 1.057 64 V CA 2.244 64.565 62.300 0.036 0.000 1.032 64 V CB -1.251 30.584 31.823 0.020 0.000 0.645 64 V HN 0.544 nan 8.190 nan 0.000 0.447 65 T N -0.516 114.050 114.554 0.020 0.000 2.708 65 T HA -0.222 4.128 4.350 0.000 0.000 0.266 65 T C 1.802 176.527 174.700 0.041 0.000 1.037 65 T CA 1.825 63.941 62.100 0.027 0.000 1.146 65 T CB -0.301 68.577 68.868 0.017 0.000 0.865 65 T HN 0.614 nan 8.240 nan 0.000 0.435 66 E N 0.546 120.770 120.200 0.040 0.000 2.070 66 E HA -0.119 4.232 4.350 0.000 0.000 0.197 66 E C 2.210 178.848 176.600 0.063 0.000 1.004 66 E CA 1.126 57.554 56.400 0.047 0.000 0.805 66 E CB -0.358 29.367 29.700 0.042 0.000 0.744 66 E HN 0.477 nan 8.360 nan 0.000 0.451 67 I N 0.891 121.500 120.570 0.065 0.000 2.163 67 I HA -0.300 3.870 4.170 0.000 0.000 0.243 67 I C 2.353 178.529 176.117 0.099 0.000 1.085 67 I CA 1.129 62.473 61.300 0.074 0.000 1.347 67 I CB -0.204 37.830 38.000 0.056 0.000 1.044 67 I HN 0.111 nan 8.210 nan 0.000 0.408 68 L N 0.013 121.287 121.223 0.086 0.000 2.141 68 L HA -0.157 4.183 4.340 0.000 0.000 0.209 68 L C 2.584 179.576 176.870 0.204 0.000 1.094 68 L CA 0.916 55.850 54.840 0.158 0.000 0.763 68 L CB -0.491 41.626 42.059 0.095 0.000 0.908 68 L HN 0.160 nan 8.230 nan 0.000 0.437 69 K N 0.018 120.492 120.400 0.124 0.000 1.991 69 K HA -0.044 4.276 4.320 0.000 0.000 0.207 69 K C 1.837 178.490 176.600 0.089 0.000 1.045 69 K CA 0.996 57.342 56.287 0.097 0.000 0.937 69 K CB -0.601 31.938 32.500 0.064 0.000 0.720 69 K HN 0.254 nan 8.250 nan 0.000 0.438 70 N N 1.618 120.367 118.700 0.082 0.000 2.272 70 N HA -0.120 4.620 4.740 0.000 0.000 0.185 70 N C 0.998 176.550 175.510 0.070 0.000 1.014 70 N CA 0.834 53.923 53.050 0.066 0.000 0.870 70 N CB -0.175 38.348 38.487 0.061 0.000 0.975 70 N HN 0.280 nan 8.380 nan 0.000 0.433 71 N N -0.110 118.666 118.700 0.125 0.000 2.270 71 N HA 0.071 4.811 4.740 0.000 0.000 0.198 71 N C 0.797 176.282 175.510 -0.041 0.000 1.117 71 N CA 0.448 53.568 53.050 0.116 0.000 0.845 71 N CB 0.970 39.611 38.487 0.256 0.000 0.980 71 N HN 0.241 nan 8.380 nan 0.000 0.486 72 G N 0.845 109.639 108.800 -0.010 0.000 2.143 72 G HA2 -0.291 3.669 3.960 0.000 0.000 0.249 72 G HA3 -0.291 3.669 3.960 0.000 0.000 0.249 72 G C 0.527 175.341 174.900 -0.142 0.000 0.981 72 G CA -0.033 45.002 45.100 -0.109 0.000 0.665 72 G HN 0.345 nan 8.290 nan 0.000 0.528 73 F N 0.858 120.855 119.950 0.078 0.000 2.335 73 F HA 0.569 5.095 4.527 -0.000 0.000 0.296 73 F C 1.737 177.676 175.800 0.232 0.000 1.091 73 F CA 1.266 59.379 58.000 0.189 0.000 1.399 73 F CB 0.269 39.383 39.000 0.191 0.000 1.067 73 F HN 0.494 nan 8.300 nan 0.000 0.520 74 A N -0.408 122.587 122.820 0.292 0.000 2.515 74 A HA 0.753 5.073 4.320 0.000 0.000 0.296 74 A C -1.431 176.212 177.584 0.098 0.000 1.094 74 A CA -0.605 51.536 52.037 0.174 0.000 0.718 74 A CB 1.345 20.439 19.000 0.157 0.000 1.307 74 A HN -0.167 nan 8.150 nan 0.000 0.408 75 V N 2.201 122.150 119.914 0.058 0.000 2.656 75 V HA 0.441 4.561 4.120 0.000 0.000 0.307 75 V C -0.173 175.938 176.094 0.028 0.000 1.051 75 V CA -0.777 61.546 62.300 0.038 0.000 0.893 75 V CB 1.778 33.616 31.823 0.026 0.000 0.999 75 V HN 1.022 nan 8.190 nan 0.000 0.426 76 E N 4.589 124.804 120.200 0.025 0.000 2.366 76 E HA 0.225 4.575 4.350 0.000 0.000 0.266 76 E C -0.256 176.352 176.600 0.012 0.000 1.051 76 E CA -0.307 56.104 56.400 0.018 0.000 0.884 76 E CB 1.873 31.583 29.700 0.017 0.000 1.006 76 E HN 0.673 nan 8.360 nan 0.000 0.417 77 K N 1.349 121.753 120.400 0.008 0.000 2.387 77 K HA 0.095 4.415 4.320 0.000 0.000 0.197 77 K C 0.003 176.605 176.600 0.003 0.000 1.127 77 K CA 0.160 56.450 56.287 0.004 0.000 0.950 77 K CB 0.552 33.053 32.500 0.002 0.000 1.017 77 K HN 0.542 nan 8.250 nan 0.000 0.519 78 K N 0.888 121.290 120.400 0.004 0.000 2.570 78 K HA 0.339 4.659 4.320 0.000 0.000 0.256 78 K C -1.626 174.975 176.600 0.002 0.000 0.939 78 K CA -0.442 55.846 56.287 0.002 0.000 0.833 78 K CB 1.278 33.779 32.500 0.000 0.000 1.318 78 K HN -0.061 nan 8.250 nan 0.000 0.433 82 S N 1.872 117.569 115.700 -0.004 0.000 2.625 82 S HA 0.843 5.313 4.470 0.000 0.000 0.271 82 S C -1.422 173.175 174.600 -0.004 0.000 1.161 82 S CA -1.110 57.087 58.200 -0.004 0.000 0.820 82 S CB 1.274 64.472 63.200 -0.003 0.000 1.137 82 S HN 0.577 nan 8.310 nan 0.000 0.470 83 I N 2.701 123.269 120.570 -0.003 0.000 2.331 83 I HA 0.527 4.697 4.170 0.000 0.000 0.292 83 I C 0.258 176.374 176.117 -0.003 0.000 0.998 83 I CA -0.683 60.615 61.300 -0.003 0.000 1.267 83 I CB 0.942 38.940 38.000 -0.002 0.000 1.386 83 I HN 0.775 nan 8.210 nan 0.000 0.476 84 V N 2.721 122.633 119.914 -0.003 0.000 2.815 84 V HA 0.635 4.755 4.120 0.000 0.000 0.314 84 V C -0.387 175.706 176.094 -0.002 0.000 1.064 84 V CA -0.864 61.435 62.300 -0.002 0.000 0.952 84 V CB 2.429 34.250 31.823 -0.002 0.000 1.020 84 V HN 0.528 nan 8.190 nan 0.000 0.439 85 D N 3.316 123.716 120.400 -0.001 0.000 2.264 85 D HA 0.506 5.147 4.640 0.000 0.000 0.250 85 D C -0.415 175.885 176.300 -0.000 0.000 1.113 85 D CA 0.056 54.056 54.000 -0.001 0.000 0.871 85 D CB 1.622 42.422 40.800 -0.001 0.000 1.167 85 D HN 0.460 nan 8.370 nan 0.000 0.447 86 I N 2.105 122.674 120.570 -0.000 0.000 2.389 86 I HA 0.191 4.361 4.170 0.000 0.000 0.288 86 I C 0.925 177.043 176.117 0.001 0.000 0.999 86 I CA -0.693 60.607 61.300 0.000 0.000 1.129 86 I CB 1.448 39.449 38.000 0.000 0.000 1.288 86 I HN 0.144 nan 8.210 nan 0.000 0.444 95 V N -1.526 118.388 119.914 -0.000 0.000 2.617 95 V HA 0.652 4.772 4.120 0.000 0.000 0.298 95 V C -0.205 175.888 176.094 -0.001 0.000 1.048 95 V CA -0.350 61.950 62.300 -0.001 0.000 0.964 95 V CB 1.509 33.332 31.823 -0.001 0.000 1.004 95 V HN 0.538 nan 8.190 nan 0.000 0.466 96 Q N 2.866 122.666 119.800 -0.001 0.000 2.256 96 Q HA 0.612 4.952 4.340 0.000 0.000 0.257 96 Q C -0.988 175.010 176.000 -0.002 0.000 0.936 96 Q CA -0.815 54.987 55.803 -0.002 0.000 0.903 96 Q CB 2.011 30.748 28.738 -0.002 0.000 1.263 96 Q HN 0.640 nan 8.270 nan 0.000 0.440 97 K N 0.809 121.207 120.400 -0.003 0.000 2.469 97 K HA 0.561 4.881 4.320 0.000 0.000 0.254 97 K C -1.133 175.464 176.600 -0.004 0.000 0.939 97 K CA -0.718 55.567 56.287 -0.004 0.000 0.812 97 K CB 2.187 34.685 32.500 -0.004 0.000 1.301 97 K HN 0.723 nan 8.250 nan 0.000 0.433 98 A N 2.088 124.904 122.820 -0.005 0.000 2.425 98 A HA 0.338 4.658 4.320 0.000 0.000 0.249 98 A C -0.174 177.405 177.584 -0.008 0.000 1.084 98 A CA 0.166 52.200 52.037 -0.006 0.000 0.781 98 A CB 0.218 19.214 19.000 -0.007 0.000 1.019 98 A HN 0.622 nan 8.150 nan 0.000 0.490 99 K N 2.222 122.617 120.400 -0.008 0.000 2.482 99 K HA 0.645 4.965 4.320 0.000 0.000 0.251 99 K C -1.689 174.905 176.600 -0.011 0.000 0.936 99 K CA -0.504 55.776 56.287 -0.010 0.000 0.791 99 K CB 1.468 33.963 32.500 -0.008 0.000 1.213 99 K HN 0.703 nan 8.250 nan 0.000 0.428 100 I N 2.597 123.158 120.570 -0.015 0.000 2.493 100 I HA 0.331 4.501 4.170 0.000 0.000 0.298 100 I C -1.206 174.902 176.117 -0.014 0.000 0.998 100 I CA -0.485 60.806 61.300 -0.014 0.000 1.137 100 I CB 1.590 39.580 38.000 -0.018 0.000 1.310 100 I HN 0.712 nan 8.210 nan 0.000 0.445 101 E N 7.726 127.920 120.200 -0.010 0.000 2.283 101 E HA 0.458 4.808 4.350 0.000 0.000 0.258 101 E C -1.291 175.306 176.600 -0.005 0.000 0.893 101 E CA -0.404 55.992 56.400 -0.008 0.000 0.798 101 E CB 2.197 31.894 29.700 -0.005 0.000 1.242 101 E HN 0.437 nan 8.360 nan 0.000 0.414 102 I N 2.278 122.845 120.570 -0.005 0.000 2.404 102 I HA 0.325 4.495 4.170 0.000 0.000 0.293 102 I C -0.234 175.885 176.117 0.004 0.000 0.992 102 I CA -0.598 60.701 61.300 -0.001 0.000 1.149 102 I CB 2.048 40.046 38.000 -0.002 0.000 1.315 102 I HN 0.361 nan 8.210 nan 0.000 0.446 103 T N 7.261 121.819 114.554 0.005 0.000 2.779 103 T HA 0.610 4.960 4.350 0.000 0.000 0.280 103 T C -0.210 174.496 174.700 0.010 0.000 0.987 103 T CA -0.441 61.664 62.100 0.008 0.000 0.966 103 T CB 1.118 69.987 68.868 0.003 0.000 0.933 103 T HN 0.274 nan 8.240 nan 0.000 0.442 104 L N 3.378 124.609 121.223 0.014 0.000 2.342 104 L HA 0.871 5.211 4.340 0.000 0.000 0.271 104 L C -0.058 176.812 176.870 -0.000 0.000 1.008 104 L CA -1.345 53.504 54.840 0.013 0.000 0.818 104 L CB 1.776 43.849 42.059 0.023 0.000 1.296 104 L HN 0.420 nan 8.230 nan 0.000 0.427 105 V N -1.364 118.544 119.914 -0.010 0.000 2.960 105 V HA 0.515 4.635 4.120 0.000 0.000 0.315 105 V C -0.278 175.776 176.094 -0.068 0.000 1.087 105 V CA -1.264 61.011 62.300 -0.042 0.000 0.982 105 V CB 1.666 33.471 31.823 -0.029 0.000 1.039 105 V HN 0.636 nan 8.190 nan 0.000 0.437 106 K N 2.353 122.654 120.400 -0.165 0.000 2.489 106 K HA 0.242 4.562 4.320 0.000 0.000 0.278 106 K C 0.743 177.330 176.600 -0.023 0.000 1.000 106 K CA 0.503 56.664 56.287 -0.209 0.000 1.012 106 K CB 0.661 32.945 32.500 -0.360 0.000 0.903 106 K HN 1.066 nan 8.250 nan 0.000 0.485 107 S N 1.307 117.056 115.700 0.082 0.000 2.645 107 S HA 0.016 4.486 4.470 0.000 0.000 0.266 107 S C 1.254 175.905 174.600 0.085 0.000 1.258 107 S CA -0.515 57.733 58.200 0.079 0.000 0.990 107 S CB 1.181 64.433 63.200 0.087 0.000 0.967 107 S HN 0.732 nan 8.310 nan 0.000 0.556 108 E N 1.025 121.254 120.200 0.048 0.000 2.265 108 E HA -0.171 4.179 4.350 0.000 0.000 0.196 108 E C 0.936 177.559 176.600 0.038 0.000 0.996 108 E CA 1.193 57.615 56.400 0.038 0.000 0.832 108 E CB -0.363 29.346 29.700 0.016 0.000 0.756 108 E HN 0.807 nan 8.360 nan 0.000 0.491 109 K N -0.372 120.044 120.400 0.026 0.000 2.367 109 K HA 0.128 4.448 4.320 0.000 0.000 0.194 109 K C 1.566 178.153 176.600 -0.022 0.000 1.027 109 K CA -0.005 56.266 56.287 -0.028 0.000 1.075 109 K CB -0.145 32.293 32.500 -0.103 0.000 0.845 109 K HN 0.014 nan 8.250 nan 0.000 0.529 110 F N 2.901 122.813 119.950 -0.064 0.000 2.069 110 F HA -0.282 4.245 4.527 0.000 0.000 0.298 110 F C 1.505 177.314 175.800 0.015 0.000 1.113 110 F CA 1.810 59.807 58.000 -0.006 0.000 1.214 110 F CB 0.059 39.103 39.000 0.074 0.000 0.978 110 F HN 0.008 nan 8.300 nan 0.000 0.474 111 D N 0.315 120.843 120.400 0.214 0.000 2.117 111 D HA -0.216 4.425 4.640 0.000 0.000 0.197 111 D C 2.226 178.500 176.300 -0.043 0.000 0.987 111 D CA 1.772 55.834 54.000 0.104 0.000 0.829 111 D CB -0.609 40.273 40.800 0.136 0.000 0.961 111 D HN 0.667 nan 8.370 nan 0.000 0.460 112 E N 0.556 120.726 120.200 -0.050 0.000 2.150 112 E HA -0.104 4.246 4.350 0.000 0.000 0.193 112 E C 1.190 177.712 176.600 -0.130 0.000 0.985 112 E CA 0.308 56.661 56.400 -0.077 0.000 0.814 112 E CB -0.257 29.406 29.700 -0.063 0.000 0.752 112 E HN 0.232 nan 8.360 nan 0.000 0.466 116 A N 0.734 123.522 122.820 -0.053 0.000 2.066 116 A HA 0.571 4.892 4.320 0.000 0.000 0.218 116 A C 1.587 179.153 177.584 -0.030 0.000 1.157 116 A CA 1.579 53.590 52.037 -0.042 0.000 0.670 116 A CB -0.862 18.105 19.000 -0.055 0.000 0.804 116 A HN 1.768 nan 8.150 nan 0.000 0.453 117 A N 0.000 122.803 122.820 -0.028 0.000 2.254 117 A HA 0.000 4.320 4.320 0.000 0.000 0.244 117 A CA 0.000 52.027 52.037 -0.016 0.000 0.836 117 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486