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 1p3h_1_M DATA FIRST_RESID 1 DATA SEQUENCE AKVNIKPLED KILVQANEAE TTTASGLVIP DTAKEKPQEG TVVAVGPGRW DATA SEQUENCE DEDGEKRIPL DVAEGDTVIY SKYGGTEIKY NGEEYLILSA RDVLAVVSK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.666 177.584 0.137 0.000 1.274 1 A CA 0.000 52.089 52.037 0.086 0.000 0.836 1 A CB 0.000 19.055 19.000 0.091 0.000 0.831 2 K N 1.556 122.015 120.400 0.097 0.000 2.598 2 K HA 0.376 4.696 4.320 -0.000 0.000 0.226 2 K C 0.299 176.934 176.600 0.057 0.000 1.156 2 K CA -0.280 56.070 56.287 0.105 0.000 1.122 2 K CB 1.124 33.659 32.500 0.059 0.000 1.739 2 K HN 0.674 nan 8.250 nan 0.000 0.472 3 V N 0.046 119.980 119.914 0.034 0.000 2.637 3 V HA 0.212 4.332 4.120 -0.000 0.000 0.296 3 V C -0.340 175.655 176.094 -0.166 0.000 1.046 3 V CA -0.584 61.642 62.300 -0.124 0.000 1.066 3 V CB 0.453 32.103 31.823 -0.290 0.000 0.968 3 V HN 0.646 nan 8.190 nan 0.000 0.483 4 N N 3.536 122.151 118.700 -0.141 0.000 2.399 4 N HA 0.573 5.313 4.740 -0.000 0.000 0.284 4 N C -0.990 174.429 175.510 -0.151 0.000 1.025 4 N CA -0.817 52.152 53.050 -0.135 0.000 0.885 4 N CB 1.745 40.189 38.487 -0.072 0.000 1.339 4 N HN 0.714 nan 8.380 nan 0.000 0.487 5 I N 1.668 122.126 120.570 -0.186 0.000 2.396 5 I HA 0.136 4.306 4.170 -0.000 0.000 0.289 5 I C -0.050 175.996 176.117 -0.117 0.000 1.056 5 I CA -0.410 60.789 61.300 -0.169 0.000 1.365 5 I CB 0.708 38.578 38.000 -0.217 0.000 1.407 5 I HN 0.457 nan 8.210 nan 0.000 0.509 6 K N 7.430 127.774 120.400 -0.094 0.000 2.404 6 K HA 0.426 4.746 4.320 -0.000 0.000 0.257 6 K C -2.435 174.125 176.600 -0.067 0.000 1.026 6 K CA -1.587 54.657 56.287 -0.072 0.000 0.951 6 K CB 0.722 33.187 32.500 -0.060 0.000 1.203 6 K HN 0.264 nan 8.250 nan 0.000 0.446 7 P HA 0.042 nan 4.420 nan 0.000 0.269 7 P C -0.647 176.619 177.300 -0.056 0.000 1.209 7 P CA -0.118 62.946 63.100 -0.061 0.000 0.776 7 P CB 0.613 32.277 31.700 -0.061 0.000 0.876 8 L N 1.698 122.891 121.223 -0.050 0.000 2.358 8 L HA 0.307 4.647 4.340 -0.000 0.000 0.268 8 L C 1.134 177.973 176.870 -0.052 0.000 1.032 8 L CA -0.712 54.100 54.840 -0.046 0.000 0.805 8 L CB 0.862 42.903 42.059 -0.030 0.000 1.253 8 L HN 0.443 nan 8.230 nan 0.000 0.452 9 E N 1.117 121.280 120.200 -0.063 0.000 3.304 9 E HA -0.321 4.029 4.350 -0.000 0.000 0.365 9 E C 0.088 176.637 176.600 -0.085 0.000 1.512 9 E CA 2.148 58.502 56.400 -0.076 0.000 1.642 9 E CB -0.522 29.155 29.700 -0.037 0.000 1.738 9 E HN 0.953 nan 8.360 nan 0.000 0.483 10 D N 1.043 121.405 120.400 -0.063 0.000 2.587 10 D HA 0.181 4.821 4.640 -0.000 0.000 0.233 10 D C -0.394 175.878 176.300 -0.046 0.000 1.213 10 D CA 0.005 53.970 54.000 -0.057 0.000 0.827 10 D CB -0.209 40.564 40.800 -0.044 0.000 1.006 10 D HN 0.160 nan 8.370 nan 0.000 0.490 11 K N 0.439 120.809 120.400 -0.050 0.000 2.095 11 K HA 0.677 4.997 4.320 -0.000 0.000 0.252 11 K C 0.266 176.833 176.600 -0.055 0.000 0.977 11 K CA -0.904 55.353 56.287 -0.049 0.000 0.900 11 K CB 2.018 34.490 32.500 -0.047 0.000 1.060 11 K HN 0.206 nan 8.250 nan 0.000 0.449 12 I N -1.602 118.932 120.570 -0.060 0.000 2.969 12 I HA 0.464 4.634 4.170 -0.000 0.000 0.307 12 I C -1.487 174.589 176.117 -0.069 0.000 1.149 12 I CA -1.461 59.802 61.300 -0.061 0.000 1.008 12 I CB 1.556 39.520 38.000 -0.060 0.000 1.232 12 I HN 0.309 nan 8.210 nan 0.000 0.435 13 L N 4.800 125.992 121.223 -0.051 0.000 2.272 13 L HA 0.696 5.036 4.340 -0.000 0.000 0.289 13 L C -0.902 175.968 176.870 -0.001 0.000 1.032 13 L CA -0.264 54.560 54.840 -0.028 0.000 0.810 13 L CB 1.465 43.504 42.059 -0.034 0.000 1.205 13 L HN 0.542 nan 8.230 nan 0.000 0.422 14 V N 4.746 124.651 119.914 -0.015 0.000 2.680 14 V HA 0.433 4.553 4.120 -0.000 0.000 0.309 14 V C -0.399 175.718 176.094 0.039 0.000 1.052 14 V CA -0.699 61.572 62.300 -0.048 0.000 0.908 14 V CB 1.857 33.493 31.823 -0.310 0.000 1.001 14 V HN 0.771 nan 8.190 nan 0.000 0.431 15 Q N 2.639 122.451 119.800 0.020 0.000 2.331 15 Q HA 0.615 4.955 4.340 -0.000 0.000 0.257 15 Q C 0.022 175.978 176.000 -0.072 0.000 0.957 15 Q CA -0.631 55.089 55.803 -0.137 0.000 0.923 15 Q CB 1.373 30.012 28.738 -0.164 0.000 1.212 15 Q HN 0.958 nan 8.270 nan 0.000 0.443 16 A N 4.007 126.777 122.820 -0.084 0.000 2.496 16 A HA -0.038 4.282 4.320 -0.000 0.000 0.278 16 A C 0.517 178.092 177.584 -0.016 0.000 1.137 16 A CA 0.153 52.206 52.037 0.025 0.000 0.805 16 A CB -0.402 18.610 19.000 0.020 0.000 1.077 16 A HN 0.951 nan 8.150 nan 0.000 0.513 17 N N 2.277 120.991 118.700 0.023 0.000 2.353 17 N HA -0.069 4.671 4.740 -0.000 0.000 0.185 17 N C 0.738 176.245 175.510 -0.006 0.000 1.098 17 N CA 0.494 53.543 53.050 -0.002 0.000 0.872 17 N CB 0.170 38.663 38.487 0.011 0.000 0.970 17 N HN 0.725 nan 8.380 nan 0.000 0.467 18 E N 0.814 121.015 120.200 0.002 0.000 2.409 18 E HA 0.273 4.623 4.350 -0.000 0.000 0.257 18 E C -1.123 175.470 176.600 -0.011 0.000 1.150 18 E CA -0.202 56.191 56.400 -0.011 0.000 0.942 18 E CB 0.992 30.683 29.700 -0.015 0.000 0.979 18 E HN 0.213 nan 8.360 nan 0.000 0.447 19 A N 2.412 125.225 122.820 -0.013 0.000 2.486 19 A HA 0.423 4.743 4.320 -0.000 0.000 0.300 19 A C -0.512 177.066 177.584 -0.009 0.000 1.048 19 A CA -0.705 51.326 52.037 -0.011 0.000 0.696 19 A CB 0.859 19.852 19.000 -0.012 0.000 1.278 19 A HN 0.690 nan 8.150 nan 0.000 0.405 20 E N 0.351 120.548 120.200 -0.006 0.000 2.447 20 E HA 0.314 4.664 4.350 -0.000 0.000 0.259 20 E C 0.286 176.883 176.600 -0.006 0.000 1.196 20 E CA 1.069 57.466 56.400 -0.004 0.000 0.995 20 E CB 0.398 30.098 29.700 -0.001 0.000 0.974 20 E HN 0.687 nan 8.360 nan 0.000 0.465 21 T N -1.388 113.163 114.554 -0.005 0.000 2.809 21 T HA 0.358 4.708 4.350 -0.000 0.000 0.284 21 T C -0.310 174.387 174.700 -0.005 0.000 0.992 21 T CA -1.162 60.934 62.100 -0.006 0.000 0.957 21 T CB 1.025 69.888 68.868 -0.008 0.000 0.942 21 T HN 0.404 nan 8.240 nan 0.000 0.439 22 T N 1.656 116.207 114.554 -0.004 0.000 2.907 22 T HA 0.492 4.842 4.350 -0.000 0.000 0.298 22 T C 1.044 175.742 174.700 -0.004 0.000 1.017 22 T CA -0.605 61.493 62.100 -0.003 0.000 1.118 22 T CB 0.734 69.600 68.868 -0.003 0.000 0.948 22 T HN 0.929 nan 8.240 nan 0.000 0.531 23 T N -0.430 114.123 114.554 -0.003 0.000 2.771 23 T HA 0.540 4.890 4.350 -0.000 0.000 0.290 23 T C 1.755 176.453 174.700 -0.003 0.000 1.005 23 T CA -0.439 61.660 62.100 -0.003 0.000 0.944 23 T CB 0.374 69.240 68.868 -0.002 0.000 1.147 23 T HN 0.733 nan 8.240 nan 0.000 0.534 24 A N 0.302 123.120 122.820 -0.003 0.000 1.968 24 A HA 0.086 4.406 4.320 -0.000 0.000 0.217 24 A C 2.542 180.125 177.584 -0.002 0.000 1.169 24 A CA 1.436 53.472 52.037 -0.003 0.000 0.638 24 A CB -1.229 17.769 19.000 -0.003 0.000 0.812 24 A HN 0.768 nan 8.150 nan 0.000 0.446 25 S N -1.837 113.862 115.700 -0.002 0.000 2.453 25 S HA 0.282 4.752 4.470 -0.000 0.000 0.231 25 S C 1.509 176.108 174.600 -0.001 0.000 1.005 25 S CA 1.116 59.315 58.200 -0.001 0.000 0.949 25 S CB 0.096 63.295 63.200 -0.001 0.000 0.774 25 S HN 1.522 nan 8.310 nan 0.000 0.510 26 G N 0.489 109.288 108.800 -0.001 0.000 2.205 26 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.180 26 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.180 26 G C -0.039 174.860 174.900 -0.001 0.000 1.004 26 G CA -0.464 44.636 45.100 -0.001 0.000 0.670 26 G HN 0.388 nan 8.290 nan 0.000 0.496 27 L N 1.286 122.509 121.223 -0.001 0.000 2.397 27 L HA 0.676 5.016 4.340 -0.000 0.000 0.271 27 L C 0.756 177.626 176.870 -0.000 0.000 1.148 27 L CA -0.773 54.068 54.840 0.000 0.000 0.825 27 L CB 1.417 43.477 42.059 0.001 0.000 1.117 27 L HN 0.104 nan 8.230 nan 0.000 0.456 28 V N 4.978 124.893 119.914 0.001 0.000 2.513 28 V HA 0.566 4.686 4.120 -0.000 0.000 0.299 28 V C -0.243 175.853 176.094 0.002 0.000 1.035 28 V CA -0.409 61.891 62.300 0.001 0.000 0.889 28 V CB 1.795 33.618 31.823 0.000 0.000 0.988 28 V HN 0.599 nan 8.190 nan 0.000 0.440 29 I N 8.472 129.043 120.570 0.002 0.000 2.441 29 I HA 0.580 4.750 4.170 -0.000 0.000 0.295 29 I C -2.153 173.967 176.117 0.005 0.000 0.994 29 I CA -1.684 59.618 61.300 0.003 0.000 1.144 29 I CB 2.255 40.256 38.000 0.002 0.000 1.314 29 I HN 0.588 nan 8.210 nan 0.000 0.445 30 P HA 0.302 nan 4.420 nan 0.000 0.287 30 P C -1.543 175.766 177.300 0.014 0.000 1.292 30 P CA -0.488 62.619 63.100 0.012 0.000 0.879 30 P CB 1.506 33.215 31.700 0.014 0.000 1.214 31 D N 0.001 120.412 120.400 0.019 0.000 2.412 31 D HA 0.157 4.796 4.640 -0.000 0.000 0.224 31 D C 1.140 177.462 176.300 0.035 0.000 1.093 31 D CA -0.181 53.833 54.000 0.024 0.000 0.850 31 D CB 0.641 41.455 40.800 0.023 0.000 1.046 31 D HN 0.280 nan 8.370 nan 0.000 0.507 32 T N 0.634 115.209 114.554 0.034 0.000 3.009 32 T HA 0.085 4.435 4.350 -0.000 0.000 0.258 32 T C 1.766 176.502 174.700 0.060 0.000 1.063 32 T CA 0.589 62.715 62.100 0.042 0.000 1.139 32 T CB 0.039 68.927 68.868 0.034 0.000 0.890 32 T HN 0.226 nan 8.240 nan 0.000 0.471 33 A N 1.588 124.442 122.820 0.056 0.000 2.067 33 A HA 0.179 4.499 4.320 -0.000 0.000 0.217 33 A C 1.315 178.970 177.584 0.119 0.000 1.156 33 A CA 0.659 52.741 52.037 0.075 0.000 0.683 33 A CB -0.397 18.623 19.000 0.033 0.000 0.808 33 A HN 0.389 nan 8.150 nan 0.000 0.455 34 K N -1.107 119.351 120.400 0.097 0.000 3.088 34 K HA -0.206 4.114 4.320 -0.000 0.000 0.273 34 K C 0.240 176.904 176.600 0.106 0.000 1.111 34 K CA 1.385 57.745 56.287 0.122 0.000 0.803 34 K CB -1.858 30.751 32.500 0.182 0.000 1.226 34 K HN 0.843 nan 8.250 nan 0.000 0.485 35 E N 0.343 120.563 120.200 0.034 0.000 2.435 35 E HA 0.012 4.362 4.350 -0.000 0.000 0.195 35 E C 0.637 177.223 176.600 -0.022 0.000 1.029 35 E CA 0.438 56.821 56.400 -0.028 0.000 0.865 35 E CB 0.203 29.861 29.700 -0.071 0.000 0.833 35 E HN 0.289 nan 8.360 nan 0.000 0.510 36 K N 2.449 122.843 120.400 -0.009 0.000 2.201 36 K HA 0.191 4.511 4.320 -0.000 0.000 0.278 36 K C -2.341 174.233 176.600 -0.044 0.000 1.027 36 K CA -2.499 53.771 56.287 -0.028 0.000 0.909 36 K CB 0.792 33.275 32.500 -0.028 0.000 1.062 36 K HN -0.073 nan 8.250 nan 0.000 0.465 37 P HA 0.061 nan 4.420 nan 0.000 0.274 37 P C -1.016 176.134 177.300 -0.249 0.000 1.246 37 P CA -0.178 62.836 63.100 -0.143 0.000 0.795 37 P CB 1.107 32.737 31.700 -0.117 0.000 1.006 38 Q N -0.506 118.969 119.800 -0.542 0.000 2.587 38 Q HA 0.420 4.760 4.340 -0.000 0.000 0.293 38 Q C -0.830 174.718 176.000 -0.754 0.000 1.083 38 Q CA -0.788 54.655 55.803 -0.600 0.000 0.792 38 Q CB 2.318 30.740 28.738 -0.527 0.000 1.484 38 Q HN 0.455 nan 8.270 nan 0.000 0.446 39 E N -0.425 119.558 120.200 -0.362 0.000 2.210 39 E HA 0.661 5.011 4.350 -0.000 0.000 0.266 39 E C -1.249 175.392 176.600 0.069 0.000 0.883 39 E CA -0.457 55.858 56.400 -0.142 0.000 0.761 39 E CB 1.631 31.289 29.700 -0.071 0.000 1.156 39 E HN 0.739 nan 8.360 nan 0.000 0.412 40 G N 1.453 110.413 108.800 0.267 0.000 2.721 40 G HA2 0.415 4.375 3.960 -0.000 0.000 0.296 40 G HA3 0.415 4.375 3.960 -0.000 0.000 0.296 40 G C -1.228 173.764 174.900 0.154 0.000 1.383 40 G CA -0.465 44.787 45.100 0.253 0.000 0.788 40 G HN 0.370 nan 8.290 nan 0.000 0.500 41 T N 0.621 115.227 114.554 0.087 0.000 2.792 41 T HA 0.474 4.824 4.350 -0.000 0.000 0.280 41 T C 0.048 174.775 174.700 0.045 0.000 0.990 41 T CA -0.271 61.864 62.100 0.058 0.000 0.960 41 T CB 1.637 70.530 68.868 0.041 0.000 0.939 41 T HN 0.443 nan 8.240 nan 0.000 0.439 42 V N 4.670 124.605 119.914 0.036 0.000 2.450 42 V HA 0.039 4.159 4.120 -0.000 0.000 0.281 42 V C 1.222 177.336 176.094 0.034 0.000 1.019 42 V CA 0.214 62.525 62.300 0.019 0.000 1.062 42 V CB 0.528 32.357 31.823 0.009 0.000 0.979 42 V HN 0.852 nan 8.190 nan 0.000 0.477 43 V N 3.797 123.740 119.914 0.049 0.000 2.795 43 V HA 0.422 4.542 4.120 -0.000 0.000 0.243 43 V C 0.838 176.946 176.094 0.024 0.000 1.069 43 V CA 1.226 63.565 62.300 0.066 0.000 1.089 43 V CB 0.225 32.135 31.823 0.144 0.000 0.756 43 V HN 0.929 nan 8.190 nan 0.000 0.471 44 A N 0.109 122.930 122.820 0.001 0.000 2.594 44 A HA 0.768 5.088 4.320 -0.000 0.000 0.295 44 A C -1.153 176.412 177.584 -0.032 0.000 1.071 44 A CA -0.199 51.824 52.037 -0.022 0.000 0.685 44 A CB 2.138 21.113 19.000 -0.042 0.000 1.285 44 A HN 0.641 nan 8.150 nan 0.000 0.405 45 V N -0.754 119.138 119.914 -0.037 0.000 2.876 45 V HA 0.974 5.094 4.120 -0.000 0.000 0.312 45 V C 0.379 176.441 176.094 -0.054 0.000 1.085 45 V CA -0.080 62.194 62.300 -0.044 0.000 0.945 45 V CB 1.307 33.107 31.823 -0.039 0.000 1.017 45 V HN 1.709 nan 8.190 nan 0.000 0.428 46 G N 1.844 110.607 108.800 -0.062 0.000 2.562 46 G HA2 0.562 4.522 3.960 -0.000 0.000 0.275 46 G HA3 0.562 4.522 3.960 -0.000 0.000 0.275 46 G C -1.713 173.133 174.900 -0.092 0.000 1.196 46 G CA -1.175 43.880 45.100 -0.074 0.000 0.908 46 G HN 0.657 nan 8.290 nan 0.000 0.524 47 P HA 0.127 nan 4.420 nan 0.000 0.218 47 P C 0.863 178.047 177.300 -0.194 0.000 1.149 47 P CA 1.723 64.729 63.100 -0.158 0.000 0.817 47 P CB 0.091 31.674 31.700 -0.196 0.000 0.785 48 G N -1.563 107.123 108.800 -0.190 0.000 2.406 48 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.680 48 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.680 48 G C -1.319 173.437 174.900 -0.239 0.000 1.338 48 G CA -1.031 43.959 45.100 -0.183 0.000 0.941 48 G HN 0.173 nan 8.290 nan 0.000 0.633 49 R N -0.501 119.904 120.500 -0.157 0.000 2.390 49 R HA 0.397 4.737 4.340 -0.000 0.000 0.291 49 R C 0.093 176.328 176.300 -0.108 0.000 1.070 49 R CA -0.571 55.461 56.100 -0.114 0.000 1.014 49 R CB 0.485 30.770 30.300 -0.024 0.000 1.007 49 R HN 0.544 nan 8.270 nan 0.000 0.466 50 W N 3.883 125.180 121.300 -0.004 0.000 2.193 50 W HA -0.080 4.580 4.660 -0.000 0.000 0.338 50 W C 0.791 177.308 176.519 -0.002 0.000 1.310 50 W CA -0.384 56.959 57.345 -0.003 0.000 1.243 50 W CB 0.336 29.794 29.460 -0.004 0.000 1.165 50 W HN 0.644 nan 8.180 nan 0.000 0.566 51 D N 1.068 121.668 120.400 0.334 0.000 2.380 51 D HA -0.036 4.604 4.640 -0.000 0.000 0.254 51 D C 0.852 177.244 176.300 0.154 0.000 1.288 51 D CA 0.014 54.124 54.000 0.183 0.000 1.008 51 D CB 0.252 41.141 40.800 0.149 0.000 1.099 51 D HN 0.562 nan 8.370 nan 0.000 0.537 52 E N -0.221 120.033 120.200 0.090 0.000 2.013 52 E HA -0.236 4.114 4.350 -0.000 0.000 0.202 52 E C 1.534 178.155 176.600 0.035 0.000 1.018 52 E CA 2.058 58.491 56.400 0.055 0.000 0.834 52 E CB -0.373 29.350 29.700 0.037 0.000 0.770 52 E HN 0.569 nan 8.360 nan 0.000 0.459 53 D N -0.819 119.598 120.400 0.029 0.000 2.228 53 D HA -0.106 4.534 4.640 -0.000 0.000 0.203 53 D C 1.210 177.482 176.300 -0.046 0.000 0.988 53 D CA 1.273 55.272 54.000 -0.003 0.000 0.864 53 D CB -0.182 40.623 40.800 0.008 0.000 0.928 53 D HN 0.460 nan 8.370 nan 0.000 0.469 54 G N 0.277 109.063 108.800 -0.023 0.000 2.141 54 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.231 54 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.231 54 G C 0.818 175.501 174.900 -0.362 0.000 0.984 54 G CA 0.469 45.441 45.100 -0.214 0.000 0.660 54 G HN 0.467 nan 8.290 nan 0.000 0.525 55 E N -0.079 120.107 120.200 -0.022 0.000 2.526 55 E HA 0.240 4.590 4.350 -0.000 0.000 0.208 55 E C 0.552 177.396 176.600 0.407 0.000 0.997 55 E CA 0.318 56.757 56.400 0.064 0.000 0.961 55 E CB 0.570 30.290 29.700 0.032 0.000 1.030 55 E HN 0.489 nan 8.360 nan 0.000 0.483 56 K N 0.771 121.510 120.400 0.566 0.000 2.525 56 K HA 0.349 4.669 4.320 -0.000 0.000 0.254 56 K C -0.962 175.739 176.600 0.167 0.000 0.934 56 K CA -0.760 55.750 56.287 0.371 0.000 0.802 56 K CB 1.649 34.250 32.500 0.168 0.000 1.295 56 K HN -0.229 nan 8.250 nan 0.000 0.433 57 R N 3.132 123.506 120.500 -0.209 0.000 2.357 57 R HA 0.250 4.590 4.340 -0.000 0.000 0.296 57 R C 0.017 176.219 176.300 -0.163 0.000 1.052 57 R CA -0.589 55.268 56.100 -0.405 0.000 0.988 57 R CB 0.453 30.414 30.300 -0.566 0.000 1.025 57 R HN 0.721 nan 8.270 nan 0.000 0.469 58 I N 5.047 125.546 120.570 -0.119 0.000 2.308 58 I HA 0.222 4.392 4.170 -0.000 0.000 0.293 58 I C -1.931 174.138 176.117 -0.079 0.000 1.078 58 I CA -1.894 59.369 61.300 -0.062 0.000 1.292 58 I CB 0.981 38.963 38.000 -0.030 0.000 1.423 58 I HN 0.282 nan 8.210 nan 0.000 0.493 59 P HA 0.045 nan 4.420 nan 0.000 0.266 59 P C -0.561 176.710 177.300 -0.049 0.000 1.193 59 P CA 0.114 63.176 63.100 -0.063 0.000 0.770 59 P CB 0.557 32.230 31.700 -0.045 0.000 0.836 60 L N 2.021 123.215 121.223 -0.048 0.000 2.469 60 L HA 0.236 4.576 4.340 -0.000 0.000 0.253 60 L C 1.137 177.993 176.870 -0.023 0.000 1.143 60 L CA -0.076 54.743 54.840 -0.035 0.000 0.804 60 L CB 0.353 42.389 42.059 -0.038 0.000 1.214 60 L HN 0.322 nan 8.230 nan 0.000 0.476 61 D N 0.463 120.855 120.400 -0.013 0.000 2.463 61 D HA 0.171 4.811 4.640 -0.000 0.000 0.224 61 D C -0.463 175.836 176.300 -0.002 0.000 1.174 61 D CA 0.360 54.357 54.000 -0.006 0.000 0.829 61 D CB 0.714 41.514 40.800 0.000 0.000 0.993 61 D HN 0.224 nan 8.370 nan 0.000 0.497 62 V N -2.610 117.301 119.914 -0.006 0.000 2.962 62 V HA 0.965 5.085 4.120 -0.000 0.000 0.313 62 V C -0.658 175.432 176.094 -0.007 0.000 1.099 62 V CA -1.128 61.172 62.300 -0.001 0.000 0.971 62 V CB 2.014 33.839 31.823 0.003 0.000 1.028 62 V HN -0.029 nan 8.190 nan 0.000 0.430 63 A N 1.778 124.597 122.820 -0.002 0.000 2.479 63 A HA 0.807 5.127 4.320 -0.000 0.000 0.296 63 A C -0.408 177.177 177.584 0.002 0.000 1.121 63 A CA -0.935 51.099 52.037 -0.004 0.000 0.743 63 A CB 1.192 20.190 19.000 -0.003 0.000 1.323 63 A HN 1.019 nan 8.150 nan 0.000 0.415 64 E N 0.188 120.388 120.200 0.001 0.000 2.465 64 E HA 0.355 4.705 4.350 -0.000 0.000 0.260 64 E C 0.963 177.571 176.600 0.013 0.000 0.980 64 E CA 0.709 57.113 56.400 0.008 0.000 0.927 64 E CB 0.207 29.911 29.700 0.007 0.000 0.934 64 E HN 1.675 nan 8.360 nan 0.000 0.459 65 G N 2.907 111.719 108.800 0.020 0.000 2.258 65 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.233 65 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.233 65 G C -0.113 174.801 174.900 0.022 0.000 1.006 65 G CA -0.045 45.067 45.100 0.021 0.000 0.620 65 G HN 0.593 nan 8.290 nan 0.000 0.511 66 D N 1.715 122.128 120.400 0.022 0.000 2.443 66 D HA 0.470 5.110 4.640 -0.000 0.000 0.239 66 D C 0.513 176.835 176.300 0.037 0.000 1.136 66 D CA 0.832 54.847 54.000 0.025 0.000 0.879 66 D CB 0.946 41.759 40.800 0.023 0.000 1.195 66 D HN 0.132 nan 8.370 nan 0.000 0.443 67 T N 1.344 115.921 114.554 0.038 0.000 2.767 67 T HA 0.506 4.856 4.350 -0.000 0.000 0.288 67 T C 0.122 174.861 174.700 0.064 0.000 0.963 67 T CA -0.679 61.452 62.100 0.051 0.000 1.019 67 T CB 0.871 69.760 68.868 0.036 0.000 0.923 67 T HN 0.218 nan 8.240 nan 0.000 0.468 68 V N 1.220 121.199 119.914 0.108 0.000 3.102 68 V HA 0.732 4.852 4.120 -0.000 0.000 0.312 68 V C -0.778 175.405 176.094 0.148 0.000 1.135 68 V CA -1.297 61.082 62.300 0.131 0.000 1.022 68 V CB 1.876 33.797 31.823 0.164 0.000 1.056 68 V HN 0.802 nan 8.190 nan 0.000 0.436 69 I N 3.113 123.739 120.570 0.092 0.000 2.378 69 I HA 0.683 4.853 4.170 -0.000 0.000 0.291 69 I C -0.769 175.373 176.117 0.042 0.000 0.992 69 I CA -0.486 60.796 61.300 -0.030 0.000 1.154 69 I CB 1.531 39.507 38.000 -0.039 0.000 1.315 69 I HN 0.937 nan 8.210 nan 0.000 0.448 70 Y N 2.570 122.879 120.300 0.014 0.000 2.677 70 Y HA 0.660 5.210 4.550 0.000 0.000 0.334 70 Y C -0.856 175.061 175.900 0.028 0.000 1.154 70 Y CA -1.389 56.724 58.100 0.021 0.000 1.070 70 Y CB 0.933 39.406 38.460 0.022 0.000 1.294 70 Y HN 0.273 nan 8.280 nan 0.000 0.475 71 S N 0.822 116.677 115.700 0.258 0.000 2.462 71 S HA 0.319 4.789 4.470 -0.000 0.000 0.294 71 S C 0.324 175.111 174.600 0.310 0.000 1.144 71 S CA -0.981 57.333 58.200 0.190 0.000 1.088 71 S CB 1.244 64.535 63.200 0.153 0.000 1.009 71 S HN 0.691 nan 8.310 nan 0.000 0.484 72 K N 1.157 121.714 120.400 0.263 0.000 2.366 72 K HA -0.002 4.318 4.320 -0.000 0.000 0.198 72 K C -0.004 176.719 176.600 0.205 0.000 1.044 72 K CA 0.418 56.858 56.287 0.255 0.000 0.973 72 K CB -0.005 32.617 32.500 0.203 0.000 0.767 72 K HN 0.590 nan 8.250 nan 0.000 0.475 73 Y N 1.468 121.812 120.300 0.074 0.000 2.620 73 Y HA 0.058 4.608 4.550 -0.000 0.000 0.330 73 Y C 1.364 177.290 175.900 0.043 0.000 1.186 73 Y CA 1.096 59.225 58.100 0.048 0.000 1.467 73 Y CB 0.468 38.950 38.460 0.036 0.000 1.262 73 Y HN 0.425 nan 8.280 nan 0.000 0.550 74 G N 3.030 111.587 108.800 -0.405 0.000 2.179 74 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.260 74 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.260 74 G C 0.547 175.375 174.900 -0.120 0.000 0.977 74 G CA 0.168 45.097 45.100 -0.285 0.000 0.641 74 G HN 1.216 nan 8.290 nan 0.000 0.533 75 G N -1.065 107.700 108.800 -0.059 0.000 2.562 75 G HA2 0.592 4.552 3.960 -0.000 0.000 0.275 75 G HA3 0.592 4.552 3.960 -0.000 0.000 0.275 75 G C -0.279 174.603 174.900 -0.031 0.000 1.196 75 G CA 0.592 45.676 45.100 -0.027 0.000 0.908 75 G HN 0.696 nan 8.290 nan 0.000 0.524 76 T N 0.543 115.084 114.554 -0.022 0.000 2.847 76 T HA 0.302 4.652 4.350 -0.000 0.000 0.291 76 T C -0.273 174.432 174.700 0.009 0.000 0.998 76 T CA -0.429 61.663 62.100 -0.014 0.000 0.967 76 T CB 1.720 70.573 68.868 -0.024 0.000 0.954 76 T HN 0.576 nan 8.240 nan 0.000 0.441 77 E N 3.209 123.423 120.200 0.024 0.000 2.360 77 E HA 0.285 4.635 4.350 -0.000 0.000 0.269 77 E C -0.719 175.915 176.600 0.058 0.000 1.022 77 E CA -0.271 56.158 56.400 0.049 0.000 0.887 77 E CB 0.444 30.173 29.700 0.049 0.000 0.990 77 E HN 0.358 nan 8.360 nan 0.000 0.426 78 I N 4.260 124.892 120.570 0.104 0.000 2.548 78 I HA 0.231 4.401 4.170 -0.000 0.000 0.287 78 I C -0.539 175.709 176.117 0.219 0.000 1.103 78 I CA -0.564 60.801 61.300 0.109 0.000 1.049 78 I CB 1.669 39.697 38.000 0.047 0.000 1.232 78 I HN 0.474 nan 8.210 nan 0.000 0.429 79 K N 5.785 126.294 120.400 0.181 0.000 2.138 79 K HA 0.572 4.892 4.320 -0.000 0.000 0.263 79 K C -1.392 175.395 176.600 0.312 0.000 0.965 79 K CA -0.722 55.711 56.287 0.242 0.000 0.868 79 K CB 2.519 35.108 32.500 0.147 0.000 1.083 79 K HN 0.552 nan 8.250 nan 0.000 0.443 80 Y N 2.058 122.468 120.300 0.183 0.000 2.274 80 Y HA 0.078 4.628 4.550 -0.000 0.000 0.323 80 Y C -0.876 175.103 175.900 0.131 0.000 1.171 80 Y CA -0.616 57.552 58.100 0.114 0.000 1.163 80 Y CB 0.953 39.438 38.460 0.040 0.000 1.183 80 Y HN 0.910 nan 8.280 nan 0.000 0.424 81 N N 4.205 122.806 118.700 -0.165 0.000 2.783 81 N HA -0.194 4.546 4.740 -0.000 0.000 0.247 81 N C 0.854 176.333 175.510 -0.050 0.000 1.089 81 N CA 1.533 54.457 53.050 -0.210 0.000 0.690 81 N CB -0.920 37.341 38.487 -0.377 0.000 0.991 81 N HN 1.247 nan 8.380 nan 0.000 0.552 82 G N -1.474 107.333 108.800 0.012 0.000 2.228 82 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.270 82 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.270 82 G C -0.137 174.781 174.900 0.029 0.000 0.976 82 G CA 0.858 45.971 45.100 0.021 0.000 0.636 82 G HN 0.458 nan 8.290 nan 0.000 0.542 83 E N 1.403 121.643 120.200 0.067 0.000 2.259 83 E HA 0.411 4.761 4.350 -0.000 0.000 0.281 83 E C 0.328 176.915 176.600 -0.022 0.000 1.027 83 E CA -0.224 56.165 56.400 -0.018 0.000 0.838 83 E CB 0.880 30.558 29.700 -0.038 0.000 1.066 83 E HN 0.634 nan 8.360 nan 0.000 0.401 84 E N 2.251 122.362 120.200 -0.149 0.000 2.289 84 E HA 0.273 4.623 4.350 -0.000 0.000 0.278 84 E C -0.793 175.648 176.600 -0.265 0.000 1.032 84 E CA -0.059 56.296 56.400 -0.076 0.000 0.854 84 E CB 0.650 30.327 29.700 -0.039 0.000 1.046 84 E HN 0.331 nan 8.360 nan 0.000 0.409 85 Y N 1.314 121.634 120.300 0.034 0.000 2.605 85 Y HA 0.586 5.136 4.550 0.000 0.000 0.343 85 Y C -0.731 175.161 175.900 -0.012 0.000 1.036 85 Y CA -1.177 56.929 58.100 0.010 0.000 1.065 85 Y CB 1.452 39.916 38.460 0.008 0.000 1.288 85 Y HN 0.362 nan 8.280 nan 0.000 0.481 86 L N 2.139 123.436 121.223 0.124 0.000 2.431 86 L HA 0.649 4.989 4.340 -0.000 0.000 0.266 86 L C -1.642 175.209 176.870 -0.032 0.000 0.978 86 L CA -0.399 54.450 54.840 0.016 0.000 0.822 86 L CB 1.701 43.725 42.059 -0.058 0.000 1.310 86 L HN 0.534 nan 8.230 nan 0.000 0.409 87 I N 6.188 126.737 120.570 -0.036 0.000 2.330 87 I HA 0.496 4.666 4.170 -0.000 0.000 0.289 87 I C -0.600 175.477 176.117 -0.065 0.000 1.001 87 I CA -0.541 60.726 61.300 -0.055 0.000 1.193 87 I CB 1.165 39.138 38.000 -0.046 0.000 1.345 87 I HN 0.537 nan 8.210 nan 0.000 0.461 88 L N 2.310 123.483 121.223 -0.083 0.000 2.403 88 L HA 0.697 5.037 4.340 -0.000 0.000 0.253 88 L C -0.470 176.369 176.870 -0.052 0.000 1.045 88 L CA -0.799 54.001 54.840 -0.067 0.000 0.845 88 L CB 1.914 43.923 42.059 -0.083 0.000 1.447 88 L HN 0.220 nan 8.230 nan 0.000 0.411 89 S N -0.009 115.674 115.700 -0.028 0.000 2.584 89 S HA 0.455 4.925 4.470 -0.000 0.000 0.273 89 S C 1.110 175.703 174.600 -0.012 0.000 1.311 89 S CA 0.042 58.230 58.200 -0.019 0.000 1.034 89 S CB 1.626 64.823 63.200 -0.005 0.000 0.939 89 S HN 0.838 nan 8.310 nan 0.000 0.513 90 A N 2.692 125.503 122.820 -0.015 0.000 2.125 90 A HA -0.066 4.254 4.320 -0.000 0.000 0.219 90 A C 1.949 179.540 177.584 0.012 0.000 1.156 90 A CA 1.175 53.207 52.037 -0.007 0.000 0.671 90 A CB -0.275 18.715 19.000 -0.015 0.000 0.794 90 A HN 0.631 nan 8.150 nan 0.000 0.459 91 R N 0.121 120.630 120.500 0.015 0.000 2.235 91 R HA 0.002 4.342 4.340 -0.000 0.000 0.213 91 R C 0.585 176.912 176.300 0.045 0.000 1.059 91 R CA 1.083 57.199 56.100 0.027 0.000 0.997 91 R CB -0.283 30.032 30.300 0.025 0.000 0.884 91 R HN 0.424 nan 8.270 nan 0.000 0.462 92 D N -0.952 119.480 120.400 0.053 0.000 2.349 92 D HA 0.021 4.661 4.640 -0.000 0.000 0.215 92 D C -0.360 176.011 176.300 0.119 0.000 1.016 92 D CA 0.311 54.364 54.000 0.089 0.000 0.870 92 D CB 0.407 41.267 40.800 0.100 0.000 0.917 92 D HN -0.115 nan 8.370 nan 0.000 0.524 93 V N 2.195 122.164 119.914 0.093 0.000 2.455 93 V HA 0.097 4.217 4.120 -0.000 0.000 0.273 93 V C 1.623 177.767 176.094 0.083 0.000 1.045 93 V CA -0.116 62.252 62.300 0.115 0.000 0.976 93 V CB 1.306 33.175 31.823 0.076 0.000 0.993 93 V HN 0.006 nan 8.190 nan 0.000 0.475 94 L N 3.781 125.055 121.223 0.085 0.000 2.084 94 L HA 0.413 4.753 4.340 -0.000 0.000 0.202 94 L C 1.030 177.922 176.870 0.038 0.000 1.074 94 L CA 1.376 56.246 54.840 0.049 0.000 0.757 94 L CB -0.156 41.923 42.059 0.034 0.000 0.918 94 L HN 0.776 nan 8.230 nan 0.000 0.444 95 A N -1.120 121.724 122.820 0.041 0.000 2.610 95 A HA 0.638 4.958 4.320 -0.000 0.000 0.291 95 A C -1.425 176.181 177.584 0.037 0.000 1.086 95 A CA -0.445 51.611 52.037 0.031 0.000 0.677 95 A CB 1.356 20.367 19.000 0.018 0.000 1.278 95 A HN -0.205 nan 8.150 nan 0.000 0.414 96 V N 0.811 120.743 119.914 0.029 0.000 2.427 96 V HA 0.516 4.636 4.120 -0.000 0.000 0.286 96 V C -0.326 175.781 176.094 0.022 0.000 1.034 96 V CA -0.510 61.808 62.300 0.030 0.000 0.893 96 V CB 1.484 33.322 31.823 0.024 0.000 0.982 96 V HN 0.661 nan 8.190 nan 0.000 0.452 97 V N 4.343 124.271 119.914 0.023 0.000 2.370 97 V HA 0.516 4.636 4.120 -0.000 0.000 0.283 97 V C 0.178 176.280 176.094 0.014 0.000 1.023 97 V CA -0.340 61.968 62.300 0.014 0.000 0.857 97 V CB 1.687 33.517 31.823 0.011 0.000 0.985 97 V HN 0.994 nan 8.190 nan 0.000 0.443 98 S N 3.931 119.637 115.700 0.010 0.000 2.498 98 S HA 0.711 5.181 4.470 -0.000 0.000 0.317 98 S C -0.496 174.108 174.600 0.006 0.000 1.090 98 S CA -1.124 57.081 58.200 0.009 0.000 1.089 98 S CB 1.662 64.867 63.200 0.008 0.000 0.997 98 S HN 0.538 nan 8.310 nan 0.000 0.470 99 K N 0.000 120.404 120.400 0.006 0.000 2.780 99 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 99 K CA 0.000 56.289 56.287 0.004 0.000 0.838 99 K CB 0.000 32.502 32.500 0.004 0.000 1.064 99 K HN 0.000 nan 8.250 nan 0.000 0.543