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 3dfe_1_B DATA FIRST_RESID 2 DATA SEQUENCE SKRANKLVIV TEKVLLKKVA KIIEEAGATG YTVVDTGGXX XXXXXXXXXX DATA SEQUENCE XXXXXXSNVK FEVLTENREX AEKIADQVAI KFFTDYAGII YICEAEVLYG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.560 174.600 -0.067 0.000 1.055 2 S CA 0.000 58.137 58.200 -0.105 0.000 1.107 2 S CB 0.000 63.147 63.200 -0.088 0.000 0.593 3 K N 0.813 121.179 120.400 -0.058 0.000 2.378 3 K HA 0.591 4.911 4.320 -0.000 0.000 0.252 3 K C -0.962 175.623 176.600 -0.024 0.000 0.931 3 K CA -0.775 55.490 56.287 -0.036 0.000 0.794 3 K CB 1.558 34.039 32.500 -0.032 0.000 1.181 3 K HN 0.752 nan 8.250 nan 0.000 0.425 4 R N 1.608 122.099 120.500 -0.015 0.000 2.442 4 R HA 0.555 4.895 4.340 -0.000 0.000 0.291 4 R C -0.050 176.249 176.300 -0.003 0.000 1.069 4 R CA 0.154 56.250 56.100 -0.007 0.000 1.022 4 R CB 1.075 31.373 30.300 -0.004 0.000 0.976 4 R HN 0.773 nan 8.270 nan 0.000 0.443 5 A N 3.234 126.056 122.820 0.003 0.000 2.569 5 A HA 0.457 4.777 4.320 -0.000 0.000 0.290 5 A C -0.820 176.771 177.584 0.012 0.000 1.136 5 A CA -0.880 51.161 52.037 0.006 0.000 0.710 5 A CB 1.539 20.543 19.000 0.007 0.000 1.303 5 A HN 0.680 nan 8.150 nan 0.000 0.413 6 N N 1.416 120.123 118.700 0.012 0.000 2.426 6 N HA 0.212 4.952 4.740 -0.000 0.000 0.275 6 N C -0.983 174.536 175.510 0.015 0.000 1.019 6 N CA -0.233 52.826 53.050 0.015 0.000 0.941 6 N CB 1.754 40.247 38.487 0.009 0.000 1.123 6 N HN 0.577 nan 8.380 nan 0.000 0.486 7 K N 3.557 123.969 120.400 0.021 0.000 2.266 7 K HA 0.181 4.501 4.320 -0.000 0.000 0.274 7 K C -0.752 175.842 176.600 -0.011 0.000 1.090 7 K CA -0.622 55.674 56.287 0.015 0.000 0.925 7 K CB 0.391 32.909 32.500 0.030 0.000 1.225 7 K HN 0.343 nan 8.250 nan 0.000 0.458 8 L N 5.479 126.685 121.223 -0.029 0.000 2.319 8 L HA 0.259 4.599 4.340 -0.000 0.000 0.280 8 L C -1.201 175.589 176.870 -0.132 0.000 1.099 8 L CA -0.118 54.678 54.840 -0.074 0.000 0.828 8 L CB 1.307 43.332 42.059 -0.057 0.000 1.150 8 L HN 0.303 nan 8.230 nan 0.000 0.442 9 V N 6.989 126.716 119.914 -0.311 0.000 2.448 9 V HA 0.474 4.594 4.120 -0.000 0.000 0.295 9 V C 0.000 175.894 176.094 -0.334 0.000 1.025 9 V CA -0.450 61.594 62.300 -0.427 0.000 0.859 9 V CB 1.528 32.794 31.823 -0.928 0.000 0.988 9 V HN 0.602 nan 8.190 nan 0.000 0.431 10 I N 5.002 125.527 120.570 -0.074 0.000 2.410 10 I HA 0.472 4.642 4.170 -0.000 0.000 0.286 10 I C -0.718 175.500 176.117 0.168 0.000 1.009 10 I CA -0.700 60.645 61.300 0.075 0.000 1.111 10 I CB 1.980 40.036 38.000 0.094 0.000 1.262 10 I HN 0.278 nan 8.210 nan 0.000 0.443 11 V N 5.350 125.369 119.914 0.174 0.000 2.384 11 V HA 0.622 4.742 4.120 -0.000 0.000 0.287 11 V C 0.032 176.215 176.094 0.148 0.000 1.020 11 V CA -0.149 62.242 62.300 0.152 0.000 0.850 11 V CB 1.644 33.556 31.823 0.148 0.000 0.987 11 V HN 0.849 nan 8.190 nan 0.000 0.436 12 T N 3.039 117.664 114.554 0.117 0.000 2.645 12 T HA 0.398 4.748 4.350 -0.000 0.000 0.300 12 T C -1.015 173.698 174.700 0.020 0.000 1.210 12 T CA -0.625 61.512 62.100 0.061 0.000 1.034 12 T CB 1.708 70.657 68.868 0.134 0.000 1.537 12 T HN 0.693 nan 8.240 nan 0.000 0.492 13 E N 1.604 121.798 120.200 -0.009 0.000 2.373 13 E HA 0.185 4.535 4.350 -0.000 0.000 0.267 13 E C 0.660 177.237 176.600 -0.039 0.000 1.032 13 E CA -0.340 56.055 56.400 -0.008 0.000 0.889 13 E CB 1.034 30.764 29.700 0.049 0.000 0.984 13 E HN 0.487 nan 8.360 nan 0.000 0.425 14 K N 2.257 122.640 120.400 -0.029 0.000 2.152 14 K HA -0.176 4.144 4.320 -0.000 0.000 0.206 14 K C 1.774 178.342 176.600 -0.053 0.000 1.048 14 K CA 1.394 57.657 56.287 -0.040 0.000 0.933 14 K CB -0.109 32.370 32.500 -0.034 0.000 0.721 14 K HN 0.516 nan 8.250 nan 0.000 0.447 15 V N -0.709 119.169 119.914 -0.060 0.000 2.568 15 V HA -0.192 3.928 4.120 -0.000 0.000 0.253 15 V C 1.699 177.681 176.094 -0.187 0.000 1.072 15 V CA 1.486 63.736 62.300 -0.084 0.000 1.084 15 V CB -0.665 31.138 31.823 -0.034 0.000 0.676 15 V HN 0.210 nan 8.190 nan 0.000 0.469 16 L N -0.597 120.456 121.223 -0.284 0.000 2.611 16 L HA 0.238 4.578 4.340 -0.000 0.000 0.229 16 L C 2.178 178.940 176.870 -0.181 0.000 1.137 16 L CA 0.269 54.847 54.840 -0.437 0.000 0.901 16 L CB -0.115 41.519 42.059 -0.708 0.000 1.098 16 L HN 0.325 nan 8.230 nan 0.000 0.456 17 L N 0.086 121.298 121.223 -0.019 0.000 1.990 17 L HA -0.304 4.036 4.340 -0.000 0.000 0.213 17 L C 2.886 179.852 176.870 0.159 0.000 1.072 17 L CA 1.647 56.593 54.840 0.178 0.000 0.755 17 L CB -0.124 41.982 42.059 0.078 0.000 0.889 17 L HN 0.098 nan 8.230 nan 0.000 0.432 18 K N -0.476 119.951 120.400 0.045 0.000 2.057 18 K HA -0.174 4.146 4.320 -0.000 0.000 0.206 18 K C 2.082 178.678 176.600 -0.007 0.000 1.050 18 K CA 1.680 57.989 56.287 0.036 0.000 0.935 18 K CB -0.404 32.110 32.500 0.023 0.000 0.715 18 K HN 0.350 nan 8.250 nan 0.000 0.439 19 K N 0.285 120.653 120.400 -0.053 0.000 2.026 19 K HA -0.031 4.289 4.320 -0.000 0.000 0.208 19 K C 2.089 178.659 176.600 -0.050 0.000 1.048 19 K CA 1.328 57.605 56.287 -0.017 0.000 0.929 19 K CB -0.446 32.061 32.500 0.012 0.000 0.713 19 K HN 0.039 nan 8.250 nan 0.000 0.439 20 V N 0.803 120.606 119.914 -0.185 0.000 2.427 20 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 20 V C 2.184 177.934 176.094 -0.574 0.000 1.051 20 V CA 1.873 63.946 62.300 -0.379 0.000 1.048 20 V CB -0.709 30.757 31.823 -0.595 0.000 0.666 20 V HN 0.364 nan 8.190 nan 0.000 0.456 21 A N 0.523 123.073 122.820 -0.450 0.000 1.908 21 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 21 A C 2.488 179.927 177.584 -0.242 0.000 1.181 21 A CA 2.719 54.504 52.037 -0.420 0.000 0.627 21 A CB -0.731 18.276 19.000 0.012 0.000 0.818 21 A HN 0.537 nan 8.150 nan 0.000 0.445 22 K N 0.041 120.371 120.400 -0.117 0.000 2.057 22 K HA -0.010 4.310 4.320 -0.000 0.000 0.207 22 K C 1.856 178.405 176.600 -0.085 0.000 1.049 22 K CA 1.618 57.872 56.287 -0.056 0.000 0.931 22 K CB -1.038 31.452 32.500 -0.017 0.000 0.714 22 K HN 0.583 nan 8.250 nan 0.000 0.440 23 I N 0.146 120.640 120.570 -0.126 0.000 2.226 23 I HA -0.212 3.958 4.170 -0.000 0.000 0.245 23 I C 2.509 178.531 176.117 -0.158 0.000 1.100 23 I CA 1.308 62.531 61.300 -0.129 0.000 1.374 23 I CB -0.241 37.681 38.000 -0.131 0.000 1.057 23 I HN 0.253 nan 8.210 nan 0.000 0.413 24 I N 0.673 121.091 120.570 -0.253 0.000 2.142 24 I HA -0.298 3.872 4.170 -0.000 0.000 0.240 24 I C 2.493 178.553 176.117 -0.094 0.000 1.078 24 I CA 1.638 62.798 61.300 -0.234 0.000 1.343 24 I CB -0.426 37.305 38.000 -0.448 0.000 1.046 24 I HN 0.225 nan 8.210 nan 0.000 0.405 25 E N 0.655 120.822 120.200 -0.055 0.000 2.058 25 E HA -0.262 4.088 4.350 -0.000 0.000 0.194 25 E C 2.090 178.693 176.600 0.006 0.000 0.997 25 E CA 1.407 57.829 56.400 0.036 0.000 0.801 25 E CB -0.150 29.595 29.700 0.075 0.000 0.746 25 E HN 0.496 nan 8.360 nan 0.000 0.450 26 E N 0.199 120.387 120.200 -0.019 0.000 2.265 26 E HA -0.135 4.215 4.350 -0.000 0.000 0.196 26 E C 1.855 178.439 176.600 -0.027 0.000 0.996 26 E CA 0.632 57.019 56.400 -0.021 0.000 0.832 26 E CB -0.020 29.662 29.700 -0.029 0.000 0.756 26 E HN 0.227 nan 8.360 nan 0.000 0.491 27 A N 0.165 122.962 122.820 -0.039 0.000 2.119 27 A HA 0.114 4.434 4.320 -0.000 0.000 0.217 27 A C 1.799 179.371 177.584 -0.020 0.000 1.153 27 A CA 1.090 53.104 52.037 -0.039 0.000 0.692 27 A CB -0.211 18.755 19.000 -0.057 0.000 0.799 27 A HN 0.351 nan 8.150 nan 0.000 0.458 28 G N -2.367 106.429 108.800 -0.007 0.000 2.138 28 G HA2 0.183 4.143 3.960 -0.000 0.000 0.193 28 G HA3 0.183 4.143 3.960 -0.000 0.000 0.193 28 G C 0.325 175.235 174.900 0.018 0.000 0.998 28 G CA 0.118 45.221 45.100 0.006 0.000 0.668 28 G HN 1.521 nan 8.290 nan 0.000 0.516 29 A N 0.550 123.385 122.820 0.025 0.000 2.511 29 A HA 0.581 4.901 4.320 -0.000 0.000 0.242 29 A C 1.734 179.361 177.584 0.071 0.000 1.069 29 A CA 1.541 53.609 52.037 0.051 0.000 0.763 29 A CB 0.197 19.240 19.000 0.072 0.000 1.001 29 A HN 1.494 nan 8.150 nan 0.000 0.498 30 T N 0.317 114.906 114.554 0.058 0.000 3.055 30 T HA 0.428 4.778 4.350 -0.000 0.000 0.265 30 T C 0.841 175.571 174.700 0.050 0.000 1.111 30 T CA 0.679 62.806 62.100 0.046 0.000 1.118 30 T CB -0.132 68.753 68.868 0.029 0.000 0.909 30 T HN 1.832 nan 8.240 nan 0.000 0.501 31 G N 0.176 109.027 108.800 0.085 0.000 2.466 31 G HA2 0.522 4.482 3.960 -0.000 0.000 0.291 31 G HA3 0.522 4.482 3.960 -0.000 0.000 0.291 31 G C -2.023 172.977 174.900 0.166 0.000 1.460 31 G CA -0.892 44.239 45.100 0.051 0.000 0.791 31 G HN 0.565 nan 8.290 nan 0.000 0.505 32 Y N -2.371 117.960 120.300 0.051 0.000 2.624 32 Y HA 0.840 5.390 4.550 -0.000 0.000 0.334 32 Y C -0.584 175.361 175.900 0.074 0.000 1.155 32 Y CA -1.281 56.865 58.100 0.078 0.000 1.046 32 Y CB 1.263 39.800 38.460 0.129 0.000 1.316 32 Y HN 0.588 nan 8.280 nan 0.000 0.457 33 T N 2.173 116.877 114.554 0.250 0.000 2.888 33 T HA 0.646 4.996 4.350 -0.000 0.000 0.284 33 T C -1.575 173.229 174.700 0.174 0.000 1.017 33 T CA -0.663 61.510 62.100 0.122 0.000 1.022 33 T CB 1.528 70.435 68.868 0.064 0.000 1.013 33 T HN 0.826 nan 8.240 nan 0.000 0.465 34 V N 4.266 124.200 119.914 0.033 0.000 2.733 34 V HA 0.806 4.925 4.120 -0.000 0.000 0.306 34 V C -1.470 174.533 176.094 -0.151 0.000 1.084 34 V CA -0.390 61.809 62.300 -0.169 0.000 0.905 34 V CB 1.756 33.407 31.823 -0.288 0.000 1.010 34 V HN 0.709 nan 8.190 nan 0.000 0.424 35 V N 4.576 124.383 119.914 -0.179 0.000 2.876 35 V HA 0.602 4.722 4.120 -0.000 0.000 0.312 35 V C -0.901 175.123 176.094 -0.118 0.000 1.085 35 V CA -0.845 61.390 62.300 -0.109 0.000 0.945 35 V CB 2.262 34.048 31.823 -0.062 0.000 1.017 35 V HN 0.860 nan 8.190 nan 0.000 0.428 36 D N 2.493 122.845 120.400 -0.081 0.000 2.304 36 D HA 0.611 5.251 4.640 -0.000 0.000 0.250 36 D C 0.166 176.440 176.300 -0.043 0.000 1.107 36 D CA 0.291 54.251 54.000 -0.066 0.000 0.885 36 D CB 1.731 42.501 40.800 -0.049 0.000 1.192 36 D HN 0.897 nan 8.370 nan 0.000 0.436 37 T N -1.528 113.005 114.554 -0.034 0.000 2.900 37 T HA 0.742 5.092 4.350 -0.000 0.000 0.303 37 T C 0.243 174.938 174.700 -0.009 0.000 1.142 37 T CA -1.040 61.051 62.100 -0.015 0.000 1.007 37 T CB 1.817 70.682 68.868 -0.004 0.000 1.156 37 T HN 0.217 nan 8.240 nan 0.000 0.490 38 G N -0.816 107.982 108.800 -0.002 0.000 2.642 38 G HA2 0.867 4.827 3.960 -0.000 0.000 0.291 38 G HA3 0.867 4.827 3.960 -0.000 0.000 0.291 38 G C 0.062 174.965 174.900 0.004 0.000 1.345 38 G CA -0.578 44.521 45.100 -0.001 0.000 1.043 38 G HN 1.550 nan 8.290 nan 0.000 0.528 59 N N 0.266 118.958 118.700 -0.014 0.000 2.545 59 N HA 0.713 5.453 4.740 -0.000 0.000 0.289 59 N C -1.330 174.155 175.510 -0.041 0.000 1.279 59 N CA -0.539 52.502 53.050 -0.017 0.000 0.824 59 N CB 1.869 40.354 38.487 -0.003 0.000 1.395 59 N HN 0.253 nan 8.380 nan 0.000 0.526 60 V N -0.085 119.798 119.914 -0.052 0.000 2.841 60 V HA 0.481 4.601 4.120 -0.000 0.000 0.310 60 V C -1.205 174.812 176.094 -0.128 0.000 1.090 60 V CA -0.720 61.497 62.300 -0.138 0.000 0.930 60 V CB 1.996 33.681 31.823 -0.230 0.000 1.014 60 V HN 0.614 nan 8.190 nan 0.000 0.425 61 K N 5.465 125.754 120.400 -0.186 0.000 2.394 61 K HA 0.557 4.876 4.320 -0.000 0.000 0.260 61 K C -1.679 174.814 176.600 -0.178 0.000 0.967 61 K CA -0.447 55.786 56.287 -0.092 0.000 0.855 61 K CB 1.017 33.502 32.500 -0.024 0.000 1.101 61 K HN 0.539 nan 8.250 nan 0.000 0.433 62 F N 2.237 122.179 119.950 -0.013 0.000 2.399 62 F HA 0.330 4.857 4.527 -0.000 0.000 0.334 62 F C 0.329 176.116 175.800 -0.022 0.000 1.097 62 F CA -0.331 57.667 58.000 -0.004 0.000 1.076 62 F CB 1.475 40.431 39.000 -0.072 0.000 1.162 62 F HN 0.405 nan 8.300 nan 0.000 0.495 63 E N 1.738 122.057 120.200 0.199 0.000 2.224 63 E HA 0.616 4.965 4.350 -0.000 0.000 0.265 63 E C -1.527 175.162 176.600 0.147 0.000 0.878 63 E CA -0.774 55.690 56.400 0.106 0.000 0.759 63 E CB 2.769 32.509 29.700 0.067 0.000 1.164 63 E HN 0.267 nan 8.360 nan 0.000 0.414 64 V N 4.045 124.012 119.914 0.088 0.000 2.569 64 V HA 0.271 4.391 4.120 -0.000 0.000 0.301 64 V C -0.525 175.598 176.094 0.048 0.000 1.044 64 V CA -0.724 61.631 62.300 0.092 0.000 0.874 64 V CB 1.466 33.323 31.823 0.057 0.000 1.002 64 V HN 0.598 nan 8.190 nan 0.000 0.424 65 L N 5.252 126.506 121.223 0.052 0.000 2.283 65 L HA 0.469 4.808 4.340 -0.000 0.000 0.287 65 L C 0.854 177.741 176.870 0.028 0.000 1.073 65 L CA 0.002 54.862 54.840 0.034 0.000 0.822 65 L CB 1.236 43.315 42.059 0.034 0.000 1.186 65 L HN 0.841 nan 8.230 nan 0.000 0.436 66 T N -1.418 113.145 114.554 0.016 0.000 2.934 66 T HA 0.426 4.776 4.350 -0.000 0.000 0.283 66 T C 1.118 175.823 174.700 0.008 0.000 1.005 66 T CA -0.068 62.038 62.100 0.010 0.000 1.041 66 T CB 1.849 70.716 68.868 -0.001 0.000 1.042 66 T HN 0.611 nan 8.240 nan 0.000 0.505 67 E N 2.384 122.588 120.200 0.006 0.000 2.012 67 E HA -0.070 4.280 4.350 -0.000 0.000 0.197 67 E C 0.959 177.559 176.600 0.000 0.000 1.007 67 E CA 1.725 58.127 56.400 0.003 0.000 0.816 67 E CB -0.861 28.840 29.700 0.002 0.000 0.762 67 E HN 0.963 nan 8.360 nan 0.000 0.451 68 N N -2.012 116.687 118.700 -0.002 0.000 2.577 68 N HA 0.384 5.124 4.740 -0.000 0.000 0.285 68 N C 0.398 175.905 175.510 -0.005 0.000 1.309 68 N CA -0.248 52.800 53.050 -0.003 0.000 0.798 68 N CB 1.423 39.907 38.487 -0.005 0.000 1.463 68 N HN 0.089 nan 8.380 nan 0.000 0.518 69 R N -0.100 120.398 120.500 -0.004 0.000 2.073 69 R HA -0.054 4.286 4.340 -0.000 0.000 0.234 69 R C 0.984 177.278 176.300 -0.011 0.000 1.134 69 R CA 2.160 58.257 56.100 -0.005 0.000 0.952 69 R CB -1.247 29.052 30.300 -0.002 0.000 0.850 69 R HN 0.823 nan 8.270 nan 0.000 0.433 73 E N 0.955 121.134 120.200 -0.036 0.000 2.106 73 E HA -0.066 4.284 4.350 -0.000 0.000 0.192 73 E C 2.331 178.896 176.600 -0.057 0.000 0.984 73 E CA 1.614 57.990 56.400 -0.041 0.000 0.806 73 E CB -0.210 29.473 29.700 -0.029 0.000 0.750 73 E HN 0.630 nan 8.360 nan 0.000 0.458 74 K N 1.391 121.758 120.400 -0.054 0.000 2.026 74 K HA -0.132 4.187 4.320 -0.000 0.000 0.208 74 K C 1.866 178.415 176.600 -0.085 0.000 1.048 74 K CA 1.564 57.813 56.287 -0.063 0.000 0.929 74 K CB -1.111 31.357 32.500 -0.053 0.000 0.713 74 K HN 0.079 nan 8.250 nan 0.000 0.439 75 I N 0.664 121.180 120.570 -0.090 0.000 2.226 75 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 75 I C 3.022 179.053 176.117 -0.144 0.000 1.100 75 I CA 1.176 62.405 61.300 -0.119 0.000 1.374 75 I CB -0.286 37.641 38.000 -0.121 0.000 1.057 75 I HN 0.419 nan 8.210 nan 0.000 0.413 76 A N 0.574 123.316 122.820 -0.130 0.000 1.873 76 A HA -0.224 4.096 4.320 -0.000 0.000 0.215 76 A C 1.961 179.430 177.584 -0.191 0.000 1.186 76 A CA 2.022 53.966 52.037 -0.155 0.000 0.616 76 A CB -0.588 18.352 19.000 -0.101 0.000 0.823 76 A HN 0.326 nan 8.150 nan 0.000 0.442 77 D N -0.354 119.961 120.400 -0.141 0.000 2.097 77 D HA -0.162 4.478 4.640 -0.000 0.000 0.195 77 D C 2.203 178.404 176.300 -0.166 0.000 0.989 77 D CA 1.554 55.472 54.000 -0.137 0.000 0.827 77 D CB -0.492 40.251 40.800 -0.095 0.000 0.966 77 D HN 0.611 nan 8.370 nan 0.000 0.456 78 Q N 0.112 119.817 119.800 -0.158 0.000 2.061 78 Q HA -0.112 4.228 4.340 -0.000 0.000 0.204 78 Q C 2.397 178.265 176.000 -0.219 0.000 0.984 78 Q CA 1.028 56.728 55.803 -0.171 0.000 0.846 78 Q CB -0.034 28.618 28.738 -0.142 0.000 0.902 78 Q HN 0.155 nan 8.270 nan 0.000 0.421 79 V N 0.739 120.521 119.914 -0.219 0.000 2.307 79 V HA -0.272 3.848 4.120 -0.000 0.000 0.245 79 V C 2.211 178.088 176.094 -0.363 0.000 1.045 79 V CA 1.786 63.976 62.300 -0.184 0.000 1.024 79 V CB -0.996 30.721 31.823 -0.177 0.000 0.651 79 V HN 0.405 nan 8.190 nan 0.000 0.449 80 A N 0.122 122.579 122.820 -0.606 0.000 1.845 80 A HA -0.178 4.142 4.320 -0.000 0.000 0.215 80 A C 2.194 179.640 177.584 -0.229 0.000 1.195 80 A CA 2.012 53.604 52.037 -0.741 0.000 0.616 80 A CB -0.618 18.070 19.000 -0.520 0.000 0.832 80 A HN 0.457 nan 8.150 nan 0.000 0.443 81 I N -0.501 119.957 120.570 -0.187 0.000 2.151 81 I HA -0.306 3.864 4.170 -0.000 0.000 0.243 81 I C 2.628 178.665 176.117 -0.133 0.000 1.080 81 I CA 2.102 63.334 61.300 -0.115 0.000 1.339 81 I CB -0.244 37.683 38.000 -0.121 0.000 1.039 81 I HN 0.407 nan 8.210 nan 0.000 0.409 82 K N 0.328 120.567 120.400 -0.270 0.000 2.103 82 K HA -0.119 4.201 4.320 -0.000 0.000 0.204 82 K C 1.534 177.842 176.600 -0.486 0.000 1.052 82 K CA 1.590 57.585 56.287 -0.486 0.000 0.945 82 K CB 0.141 32.142 32.500 -0.832 0.000 0.722 82 K HN 0.179 nan 8.250 nan 0.000 0.443 83 F N -1.873 118.167 119.950 0.149 0.000 2.778 83 F HA 0.203 4.730 4.527 -0.000 0.000 0.314 83 F C 1.045 177.164 175.800 0.531 0.000 1.073 83 F CA -0.481 57.722 58.000 0.338 0.000 1.218 83 F CB 0.195 39.358 39.000 0.272 0.000 1.037 83 F HN -0.130 nan 8.300 nan 0.000 0.594 84 F N 0.971 121.075 119.950 0.256 0.000 2.748 84 F HA -0.027 4.500 4.527 -0.000 0.000 0.299 84 F C 2.593 178.472 175.800 0.132 0.000 1.154 84 F CA 0.961 59.075 58.000 0.190 0.000 1.446 84 F CB -1.453 37.624 39.000 0.128 0.000 1.112 84 F HN 0.038 nan 8.300 nan 0.000 0.584 85 T N -3.428 111.293 114.554 0.277 0.000 2.937 85 T HA -0.074 4.276 4.350 -0.000 0.000 0.260 85 T C 1.493 176.250 174.700 0.095 0.000 1.051 85 T CA 1.317 63.505 62.100 0.147 0.000 1.141 85 T CB -0.078 68.851 68.868 0.101 0.000 0.879 85 T HN 0.022 nan 8.240 nan 0.000 0.459 86 D N -0.282 120.197 120.400 0.132 0.000 2.324 86 D HA 0.200 4.840 4.640 -0.000 0.000 0.212 86 D C -0.268 175.881 176.300 -0.251 0.000 0.984 86 D CA 0.551 54.514 54.000 -0.062 0.000 0.885 86 D CB 0.152 40.909 40.800 -0.071 0.000 0.996 86 D HN 0.462 nan 8.370 nan 0.000 0.505 87 Y N 0.184 120.527 120.300 0.072 0.000 2.509 87 Y HA 0.598 5.147 4.550 -0.000 0.000 0.341 87 Y C 0.323 176.115 175.900 -0.181 0.000 1.038 87 Y CA -1.485 56.603 58.100 -0.021 0.000 1.089 87 Y CB 1.439 39.908 38.460 0.015 0.000 1.241 87 Y HN -0.242 nan 8.280 nan 0.000 0.468 88 A N 1.020 123.810 122.820 -0.050 0.000 2.322 88 A HA 0.823 5.143 4.320 -0.000 0.000 0.269 88 A C 0.266 177.620 177.584 -0.383 0.000 1.094 88 A CA 0.435 52.348 52.037 -0.208 0.000 0.807 88 A CB 0.039 18.978 19.000 -0.102 0.000 1.047 88 A HN 1.126 nan 8.150 nan 0.000 0.487 89 G N -1.294 107.190 108.800 -0.525 0.000 2.340 89 G HA2 0.583 4.542 3.960 -0.000 0.000 0.298 89 G HA3 0.583 4.542 3.960 -0.000 0.000 0.298 89 G C -0.907 173.863 174.900 -0.216 0.000 1.498 89 G CA 0.083 44.913 45.100 -0.449 0.000 0.847 89 G HN 2.189 nan 8.290 nan 0.000 0.594 90 I N -2.007 118.655 120.570 0.153 0.000 2.730 90 I HA 0.918 5.088 4.170 -0.000 0.000 0.298 90 I C -0.527 175.825 176.117 0.391 0.000 1.089 90 I CA -1.369 60.123 61.300 0.319 0.000 1.041 90 I CB 1.153 39.316 38.000 0.272 0.000 1.235 90 I HN 0.746 nan 8.210 nan 0.000 0.423 91 I N 5.007 125.794 120.570 0.361 0.000 2.498 91 I HA 0.748 4.918 4.170 -0.000 0.000 0.290 91 I C -0.865 175.394 176.117 0.238 0.000 1.032 91 I CA -0.657 60.761 61.300 0.196 0.000 1.073 91 I CB 2.022 40.071 38.000 0.082 0.000 1.251 91 I HN 0.960 nan 8.210 nan 0.000 0.426 92 Y N 4.630 124.973 120.300 0.072 0.000 2.655 92 Y HA 0.807 5.357 4.550 -0.000 0.000 0.336 92 Y C -1.421 174.503 175.900 0.041 0.000 1.154 92 Y CA -1.366 56.766 58.100 0.052 0.000 1.055 92 Y CB 1.222 39.713 38.460 0.052 0.000 1.295 92 Y HN 0.261 nan 8.280 nan 0.000 0.465 93 I N 1.803 122.499 120.570 0.210 0.000 2.509 93 I HA 0.558 4.728 4.170 -0.000 0.000 0.293 93 I C -1.073 175.147 176.117 0.172 0.000 1.020 93 I CA -0.731 60.639 61.300 0.116 0.000 1.088 93 I CB 1.918 39.956 38.000 0.064 0.000 1.267 93 I HN 0.698 nan 8.210 nan 0.000 0.430 94 C N 2.852 122.231 119.300 0.132 0.000 2.507 94 C HA 0.358 4.817 4.460 -0.000 0.000 0.319 94 C C 0.312 175.343 174.990 0.069 0.000 1.208 94 C CA -0.643 58.446 59.018 0.119 0.000 1.619 94 C CB 1.899 29.725 27.740 0.143 0.000 2.230 94 C HN 0.683 nan 8.230 nan 0.000 0.492 95 E N 0.873 121.105 120.200 0.054 0.000 2.316 95 E HA 0.534 4.884 4.350 -0.000 0.000 0.275 95 E C 0.083 176.704 176.600 0.034 0.000 1.029 95 E CA -0.219 56.203 56.400 0.036 0.000 0.871 95 E CB 1.444 31.160 29.700 0.028 0.000 1.022 95 E HN 0.911 nan 8.360 nan 0.000 0.418 96 A N 2.178 125.014 122.820 0.026 0.000 2.401 96 A HA 0.624 4.944 4.320 -0.000 0.000 0.310 96 A C -0.449 177.142 177.584 0.012 0.000 1.075 96 A CA -0.782 51.269 52.037 0.023 0.000 0.746 96 A CB 1.483 20.499 19.000 0.026 0.000 1.277 96 A HN 0.662 nan 8.150 nan 0.000 0.425 97 E N 2.130 122.334 120.200 0.007 0.000 2.102 97 E HA 0.489 4.838 4.350 -0.000 0.000 0.263 97 E C -1.377 175.215 176.600 -0.014 0.000 0.894 97 E CA -0.455 55.941 56.400 -0.006 0.000 0.746 97 E CB 1.092 30.788 29.700 -0.007 0.000 1.129 97 E HN 0.407 nan 8.360 nan 0.000 0.416 98 V N 6.259 126.160 119.914 -0.022 0.000 2.455 98 V HA 0.024 4.144 4.120 -0.000 0.000 0.273 98 V C 0.838 176.879 176.094 -0.088 0.000 1.045 98 V CA -0.129 62.153 62.300 -0.030 0.000 0.976 98 V CB 0.909 32.722 31.823 -0.017 0.000 0.993 98 V HN 0.792 nan 8.190 nan 0.000 0.475 99 L N 5.031 126.187 121.223 -0.111 0.000 2.286 99 L HA 0.346 4.686 4.340 -0.000 0.000 0.203 99 L C -0.061 176.446 176.870 -0.606 0.000 1.068 99 L CA 1.141 55.797 54.840 -0.308 0.000 0.811 99 L CB -0.233 41.715 42.059 -0.185 0.000 0.989 99 L HN 0.580 nan 8.230 nan 0.000 0.467 100 Y N -1.442 118.861 120.300 0.005 0.000 2.534 100 Y HA 0.623 5.173 4.550 0.000 0.000 0.345 100 Y C 0.531 176.433 175.900 0.003 0.000 1.031 100 Y CA -0.783 57.319 58.100 0.003 0.000 1.022 100 Y CB 1.751 40.212 38.460 0.002 0.000 1.292 100 Y HN 0.065 nan 8.280 nan 0.000 0.459 101 G N 0.000 108.902 108.800 0.171 0.000 5.446 101 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 101 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 101 G CA 0.000 45.155 45.100 0.091 0.000 0.502 101 G HN 0.000 nan 8.290 nan 0.000 0.925