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 1htn_1_A DATA FIRST_RESID 26 DATA SEQUENCE LKSRLDTLSQ EVALLKEQQA LQTVcLKGTK VHMKcFLAFT QTKTFHEASE DATA SEQUENCE DcISRGGTLS TPQTGSENDA LYEYLRQSVG NEAEIWLGLN DMAAEGTWVD DATA SEQUENCE MTGARIAYKN WETEITAQPD GGKTENcAVL SGAANGKWFD KRcRDQLPYI DATA SEQUENCE cQFGIV 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 26 L HA 0.000 nan 4.340 nan 0.000 0.249 26 L C 0.000 176.870 176.870 -0.001 0.000 1.165 26 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 26 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 27 K N 0.946 121.345 120.400 -0.001 0.000 2.107 27 K HA -0.199 4.123 4.320 0.004 0.000 0.211 27 K C 1.654 178.253 176.600 -0.001 0.000 1.049 27 K CA 2.546 58.833 56.287 -0.001 0.000 0.927 27 K CB 0.088 32.588 32.500 -0.000 0.000 0.714 27 K HN 0.495 nan 8.250 nan 0.000 0.452 28 S N 0.595 116.294 115.700 -0.001 0.000 2.365 28 S HA -0.241 4.232 4.470 0.004 0.000 0.221 28 S C 1.836 176.436 174.600 -0.001 0.000 1.037 28 S CA 1.598 59.797 58.200 -0.001 0.000 1.060 28 S CB -0.533 62.666 63.200 -0.001 0.000 0.974 28 S HN 0.416 nan 8.310 nan 0.000 0.427 29 R N 0.641 121.141 120.500 -0.001 0.000 2.168 29 R HA -0.224 4.118 4.340 0.004 0.000 0.242 29 R C 2.341 178.640 176.300 -0.001 0.000 1.123 29 R CA 2.012 58.111 56.100 -0.001 0.000 0.928 29 R CB -0.751 29.549 30.300 -0.001 0.000 0.873 29 R HN 0.346 nan 8.270 nan 0.000 0.434 30 L N 1.597 122.819 121.223 -0.001 0.000 1.990 30 L HA -0.246 4.096 4.340 0.004 0.000 0.213 30 L C 1.997 178.866 176.870 -0.001 0.000 1.072 30 L CA 2.399 57.238 54.840 -0.001 0.000 0.755 30 L CB -1.098 40.961 42.059 -0.001 0.000 0.889 30 L HN 0.315 nan 8.230 nan 0.000 0.432 31 D N -1.400 118.999 120.400 -0.001 0.000 2.106 31 D HA -0.206 4.437 4.640 0.004 0.000 0.191 31 D C 1.971 178.271 176.300 -0.001 0.000 0.997 31 D CA 1.951 55.951 54.000 -0.001 0.000 0.834 31 D CB -0.137 40.663 40.800 -0.001 0.000 0.956 31 D HN 0.427 nan 8.370 nan 0.000 0.448 32 T N 0.873 115.426 114.554 -0.001 0.000 2.684 32 T HA -0.126 4.227 4.350 0.004 0.000 0.267 32 T C 2.083 176.782 174.700 -0.002 0.000 1.036 32 T CA 0.729 62.828 62.100 -0.002 0.000 1.148 32 T CB -0.329 68.538 68.868 -0.002 0.000 0.863 32 T HN 0.166 nan 8.240 nan 0.000 0.436 33 L N 1.426 122.647 121.223 -0.002 0.000 1.990 33 L HA -0.188 4.155 4.340 0.004 0.000 0.213 33 L C 2.940 179.808 176.870 -0.002 0.000 1.072 33 L CA 2.073 56.911 54.840 -0.002 0.000 0.755 33 L CB -1.006 41.052 42.059 -0.002 0.000 0.889 33 L HN 0.456 nan 8.230 nan 0.000 0.432 34 S N -1.049 114.650 115.700 -0.002 0.000 2.420 34 S HA -0.321 4.152 4.470 0.004 0.000 0.237 34 S C 1.822 176.420 174.600 -0.002 0.000 1.023 34 S CA 1.685 59.884 58.200 -0.002 0.000 0.991 34 S CB -0.391 62.808 63.200 -0.001 0.000 0.792 34 S HN 0.509 nan 8.310 nan 0.000 0.488 35 Q N 1.218 121.017 119.800 -0.002 0.000 2.020 35 Q HA -0.137 4.205 4.340 0.004 0.000 0.198 35 Q C 2.218 178.216 176.000 -0.003 0.000 0.974 35 Q CA 1.605 57.407 55.803 -0.002 0.000 0.829 35 Q CB -0.174 28.563 28.738 -0.002 0.000 0.894 35 Q HN 0.799 nan 8.270 nan 0.000 0.433 36 E N -0.209 119.989 120.200 -0.003 0.000 2.058 36 E HA -0.192 4.160 4.350 0.004 0.000 0.194 36 E C 2.143 178.740 176.600 -0.005 0.000 0.997 36 E CA 1.566 57.963 56.400 -0.004 0.000 0.801 36 E CB -0.184 29.514 29.700 -0.004 0.000 0.746 36 E HN 0.200 nan 8.360 nan 0.000 0.450 37 V N 1.851 121.762 119.914 -0.005 0.000 2.324 37 V HA -0.328 3.794 4.120 0.004 0.000 0.250 37 V C 2.459 178.550 176.094 -0.005 0.000 1.060 37 V CA 1.951 64.248 62.300 -0.005 0.000 1.042 37 V CB -0.883 30.938 31.823 -0.004 0.000 0.650 37 V HN 0.351 nan 8.190 nan 0.000 0.450 38 A N -0.288 122.530 122.820 -0.004 0.000 1.865 38 A HA -0.238 4.085 4.320 0.004 0.000 0.217 38 A C 2.179 179.760 177.584 -0.005 0.000 1.191 38 A CA 2.261 54.295 52.037 -0.004 0.000 0.623 38 A CB -0.727 18.272 19.000 -0.002 0.000 0.826 38 A HN 0.425 nan 8.150 nan 0.000 0.444 39 L N -0.143 121.077 121.223 -0.005 0.000 2.042 39 L HA -0.149 4.193 4.340 0.004 0.000 0.210 39 L C 2.398 179.262 176.870 -0.009 0.000 1.076 39 L CA 1.688 56.524 54.840 -0.007 0.000 0.749 39 L CB -0.568 41.488 42.059 -0.006 0.000 0.893 39 L HN 0.443 nan 8.230 nan 0.000 0.432 40 L N -1.127 120.090 121.223 -0.009 0.000 2.131 40 L HA -0.251 4.091 4.340 0.004 0.000 0.210 40 L C 2.475 179.337 176.870 -0.014 0.000 1.092 40 L CA 1.303 56.136 54.840 -0.012 0.000 0.759 40 L CB -0.561 41.492 42.059 -0.010 0.000 0.903 40 L HN 0.271 nan 8.230 nan 0.000 0.435 41 K N -0.409 119.984 120.400 -0.012 0.000 2.057 41 K HA -0.136 4.186 4.320 0.004 0.000 0.206 41 K C 1.978 178.568 176.600 -0.016 0.000 1.050 41 K CA 0.969 57.249 56.287 -0.013 0.000 0.935 41 K CB 0.010 32.505 32.500 -0.009 0.000 0.715 41 K HN 0.152 nan 8.250 nan 0.000 0.439 42 E N 0.755 120.946 120.200 -0.015 0.000 2.318 42 E HA -0.061 4.291 4.350 0.004 0.000 0.193 42 E C 1.747 178.333 176.600 -0.024 0.000 0.998 42 E CA 0.770 57.160 56.400 -0.017 0.000 0.859 42 E CB 0.277 29.972 29.700 -0.009 0.000 0.812 42 E HN 0.367 nan 8.360 nan 0.000 0.492 43 Q N 0.007 119.793 119.800 -0.022 0.000 2.389 43 Q HA -0.017 4.325 4.340 0.004 0.000 0.204 43 Q C 1.849 177.829 176.000 -0.035 0.000 0.944 43 Q CA 0.525 56.312 55.803 -0.027 0.000 0.908 43 Q CB 0.167 28.892 28.738 -0.022 0.000 1.002 43 Q HN 0.199 nan 8.270 nan 0.000 0.493 44 Q N -0.370 119.410 119.800 -0.033 0.000 2.408 44 Q HA 0.075 4.417 4.340 0.004 0.000 0.205 44 Q C 1.649 177.620 176.000 -0.049 0.000 0.919 44 Q CA 0.459 56.240 55.803 -0.037 0.000 0.932 44 Q CB 0.233 28.954 28.738 -0.029 0.000 1.058 44 Q HN 0.340 nan 8.270 nan 0.000 0.517 45 A N 0.799 123.588 122.820 -0.051 0.000 1.841 45 A HA -0.169 4.153 4.320 0.004 0.000 0.214 45 A C 1.883 179.401 177.584 -0.109 0.000 1.195 45 A CA 1.167 53.163 52.037 -0.068 0.000 0.611 45 A CB -0.770 18.197 19.000 -0.054 0.000 0.835 45 A HN 0.463 nan 8.150 nan 0.000 0.443 46 L N -0.254 120.905 121.223 -0.107 0.000 2.079 46 L HA -0.204 4.139 4.340 0.004 0.000 0.210 46 L C 2.409 179.203 176.870 -0.127 0.000 1.081 46 L CA 2.281 57.037 54.840 -0.139 0.000 0.752 46 L CB -0.524 41.483 42.059 -0.086 0.000 0.896 46 L HN 0.504 nan 8.230 nan 0.000 0.433 47 Q N -1.461 118.285 119.800 -0.090 0.000 2.224 47 Q HA -0.141 4.202 4.340 0.004 0.000 0.203 47 Q C 1.877 177.829 176.000 -0.081 0.000 0.970 47 Q CA 1.951 57.708 55.803 -0.077 0.000 0.865 47 Q CB -0.027 28.677 28.738 -0.056 0.000 0.922 47 Q HN 0.546 nan 8.270 nan 0.000 0.445 48 T N -0.407 114.094 114.554 -0.088 0.000 2.851 48 T HA -0.050 4.302 4.350 0.004 0.000 0.262 48 T C 1.920 176.555 174.700 -0.108 0.000 1.043 48 T CA 0.792 62.843 62.100 -0.082 0.000 1.140 48 T CB -0.077 68.750 68.868 -0.068 0.000 0.872 48 T HN 0.028 nan 8.240 nan 0.000 0.446 49 V N 1.210 121.024 119.914 -0.166 0.000 2.332 49 V HA -0.217 3.905 4.120 0.004 0.000 0.248 49 V C 2.743 178.734 176.094 -0.172 0.000 1.055 49 V CA 1.456 63.615 62.300 -0.234 0.000 1.038 49 V CB -0.713 30.814 31.823 -0.493 0.000 0.651 49 V HN 0.599 nan 8.190 nan 0.000 0.450 50 c N -0.908 117.602 118.600 -0.150 0.000 2.446 50 c HA -0.008 4.565 4.570 0.004 0.000 0.279 50 c C 2.522 176.555 174.090 -0.096 0.000 1.366 50 c CA 0.470 56.729 56.329 -0.117 0.000 1.763 50 c CB -0.862 41.586 42.510 -0.104 0.000 1.929 50 c HN 0.565 nan 8.230 nan 0.000 0.509 51 L N 0.917 122.090 121.223 -0.082 0.000 2.209 51 L HA 0.029 4.371 4.340 0.004 0.000 0.207 51 L C 2.319 179.162 176.870 -0.046 0.000 1.094 51 L CA 1.815 56.620 54.840 -0.058 0.000 0.790 51 L CB -0.475 41.554 42.059 -0.049 0.000 0.932 51 L HN 0.227 nan 8.230 nan 0.000 0.447 52 K N -1.093 119.276 120.400 -0.052 0.000 2.166 52 K HA 0.153 4.476 4.320 0.004 0.000 0.201 52 K C 1.511 178.111 176.600 -0.000 0.000 1.052 52 K CA 0.710 56.980 56.287 -0.028 0.000 0.969 52 K CB -0.201 32.272 32.500 -0.045 0.000 0.761 52 K HN 0.415 nan 8.250 nan 0.000 0.459 53 G N 0.609 109.378 108.800 -0.052 0.000 3.224 53 G HA2 0.045 4.007 3.960 0.004 0.000 0.161 53 G HA3 0.045 4.007 3.960 0.004 0.000 0.161 53 G C -0.134 174.588 174.900 -0.297 0.000 1.872 53 G CA 0.303 45.327 45.100 -0.126 0.000 1.012 53 G HN 0.213 nan 8.290 nan 0.000 0.504 54 T N -1.521 112.802 114.554 -0.386 0.000 2.840 54 T HA 0.501 4.853 4.350 0.004 0.000 0.317 54 T C -1.829 172.768 174.700 -0.170 0.000 1.401 54 T CA -0.698 61.229 62.100 -0.288 0.000 1.028 54 T CB 1.782 70.387 68.868 -0.438 0.000 1.317 54 T HN 0.546 nan 8.240 nan 0.000 0.495 55 K N 2.897 123.235 120.400 -0.103 0.000 2.397 55 K HA 0.731 5.053 4.320 0.004 0.000 0.253 55 K C -0.654 175.913 176.600 -0.054 0.000 0.932 55 K CA -0.687 55.534 56.287 -0.109 0.000 0.795 55 K CB 1.691 34.134 32.500 -0.096 0.000 1.159 55 K HN 0.585 nan 8.250 nan 0.000 0.424 56 V N 0.230 120.091 119.914 -0.087 0.000 3.166 56 V HA 0.427 4.549 4.120 0.004 0.000 0.317 56 V C -0.150 175.933 176.094 -0.018 0.000 1.136 56 V CA -0.878 61.425 62.300 0.004 0.000 1.035 56 V CB 1.015 32.888 31.823 0.084 0.000 1.110 56 V HN 0.978 nan 8.190 nan 0.000 0.450 57 H N 3.022 122.069 119.070 -0.039 0.000 3.216 57 H HA 0.130 4.688 4.556 0.004 0.000 0.283 57 H C 0.812 176.104 175.328 -0.060 0.000 0.921 57 H CA 1.181 57.205 56.048 -0.040 0.000 1.419 57 H CB 0.055 29.804 29.762 -0.022 0.000 1.460 57 H HN 0.755 nan 8.280 nan 0.000 0.553 58 M N 1.836 121.130 119.600 -0.509 0.000 2.811 58 M HA -0.302 4.180 4.480 0.004 0.000 0.183 58 M C -0.179 175.995 176.300 -0.211 0.000 0.618 58 M CA 1.426 56.509 55.300 -0.362 0.000 0.633 58 M CB -2.190 30.187 32.600 -0.371 0.000 2.305 58 M HN 0.785 nan 8.290 nan 0.000 0.472 59 K N -0.838 119.429 120.400 -0.223 0.000 2.557 59 K HA 0.521 4.844 4.320 0.004 0.000 0.257 59 K C -1.583 174.777 176.600 -0.400 0.000 0.933 59 K CA -0.639 55.478 56.287 -0.284 0.000 0.820 59 K CB 2.027 34.330 32.500 -0.328 0.000 1.330 59 K HN 0.150 nan 8.250 nan 0.000 0.432 60 c N 3.868 122.275 118.600 -0.322 0.000 2.379 60 c HA 0.629 5.201 4.570 0.004 0.000 0.323 60 c C -0.909 173.043 174.090 -0.231 0.000 1.262 60 c CA -0.729 55.440 56.329 -0.268 0.000 1.581 60 c CB -0.262 42.195 42.510 -0.088 0.000 2.221 60 c HN 0.678 nan 8.230 nan 0.000 0.497 61 F N 2.810 122.752 119.950 -0.014 0.000 2.432 61 F HA 0.766 5.295 4.527 0.004 0.000 0.329 61 F C 0.035 175.836 175.800 0.002 0.000 1.076 61 F CA -1.041 56.971 58.000 0.020 0.000 1.018 61 F CB 1.070 40.022 39.000 -0.080 0.000 1.201 61 F HN 0.255 nan 8.300 nan 0.000 0.489 62 L N 2.320 123.811 121.223 0.446 0.000 2.596 62 L HA 0.700 5.042 4.340 0.004 0.000 0.265 62 L C -0.840 176.094 176.870 0.107 0.000 0.962 62 L CA -0.438 54.560 54.840 0.264 0.000 0.891 62 L CB 1.012 43.192 42.059 0.202 0.000 1.248 62 L HN 0.695 nan 8.230 nan 0.000 0.410 63 A N 3.934 126.779 122.820 0.041 0.000 2.340 63 A HA 0.769 5.091 4.320 0.004 0.000 0.268 63 A C -1.099 176.111 177.584 -0.623 0.000 1.100 63 A CA 0.027 51.959 52.037 -0.176 0.000 0.803 63 A CB 0.170 19.041 19.000 -0.216 0.000 1.043 63 A HN 0.541 nan 8.150 nan 0.000 0.488 64 F N 0.273 120.049 119.950 -0.289 0.000 2.539 64 F HA 0.348 4.878 4.527 0.004 0.000 0.318 64 F C 1.325 176.924 175.800 -0.335 0.000 1.135 64 F CA -0.114 57.670 58.000 -0.360 0.000 0.915 64 F CB 2.440 41.056 39.000 -0.639 0.000 1.176 64 F HN 0.610 nan 8.300 nan 0.000 0.440 65 T N -1.832 112.692 114.554 -0.049 0.000 3.107 65 T HA 0.025 4.378 4.350 0.004 0.000 0.249 65 T C 0.447 175.170 174.700 0.039 0.000 1.096 65 T CA -0.140 61.945 62.100 -0.026 0.000 1.012 65 T CB -0.141 68.704 68.868 -0.037 0.000 0.977 65 T HN 0.600 nan 8.240 nan 0.000 0.527 66 Q N 3.327 123.179 119.800 0.087 0.000 2.323 66 Q HA 0.255 4.598 4.340 0.004 0.000 0.257 66 Q C -0.165 175.973 176.000 0.231 0.000 1.022 66 Q CA -0.513 55.376 55.803 0.143 0.000 0.919 66 Q CB 0.509 29.348 28.738 0.168 0.000 1.220 66 Q HN 0.496 nan 8.270 nan 0.000 0.427 67 T N 2.296 116.963 114.554 0.189 0.000 2.870 67 T HA 0.328 4.681 4.350 0.004 0.000 0.300 67 T C -0.302 174.557 174.700 0.266 0.000 0.989 67 T CA -0.339 61.901 62.100 0.233 0.000 1.139 67 T CB 0.923 69.871 68.868 0.132 0.000 0.920 67 T HN 0.581 nan 8.240 nan 0.000 0.537 68 K N 1.430 122.034 120.400 0.341 0.000 2.466 68 K HA 0.527 4.849 4.320 0.004 0.000 0.260 68 K C -0.070 176.743 176.600 0.355 0.000 1.011 68 K CA -1.099 55.335 56.287 0.246 0.000 0.871 68 K CB 1.899 34.453 32.500 0.091 0.000 1.404 68 K HN 0.820 nan 8.250 nan 0.000 0.450 69 T N -1.274 113.421 114.554 0.236 0.000 2.907 69 T HA 0.077 4.429 4.350 0.004 0.000 0.298 69 T C 1.135 175.848 174.700 0.021 0.000 1.017 69 T CA -0.474 61.792 62.100 0.277 0.000 1.118 69 T CB 0.227 69.215 68.868 0.199 0.000 0.948 69 T HN 0.560 nan 8.240 nan 0.000 0.531 70 F N 2.621 122.220 119.950 -0.586 0.000 2.063 70 F HA -0.368 4.161 4.527 0.004 0.000 0.296 70 F C 2.467 177.815 175.800 -0.754 0.000 1.093 70 F CA 2.458 59.635 58.000 -1.372 0.000 1.229 70 F CB -0.456 37.529 39.000 -1.691 0.000 0.971 70 F HN 0.819 nan 8.300 nan 0.000 0.491 71 H N -0.590 118.374 119.070 -0.177 0.000 2.353 71 H HA -0.117 4.441 4.556 0.004 0.000 0.300 71 H C 2.161 177.340 175.328 -0.247 0.000 1.090 71 H CA 1.683 57.631 56.048 -0.166 0.000 1.327 71 H CB -0.555 29.183 29.762 -0.040 0.000 1.383 71 H HN 0.501 nan 8.280 nan 0.000 0.508 72 E N 0.855 121.007 120.200 -0.079 0.000 2.047 72 E HA -0.094 4.258 4.350 0.004 0.000 0.191 72 E C 2.529 178.946 176.600 -0.306 0.000 0.987 72 E CA 0.789 57.111 56.400 -0.129 0.000 0.799 72 E CB -0.009 29.658 29.700 -0.054 0.000 0.752 72 E HN 0.385 nan 8.360 nan 0.000 0.449 73 A N 0.700 123.229 122.820 -0.486 0.000 1.933 73 A HA -0.214 4.109 4.320 0.004 0.000 0.218 73 A C 2.232 179.380 177.584 -0.727 0.000 1.175 73 A CA 1.836 53.321 52.037 -0.919 0.000 0.628 73 A CB -0.563 17.868 19.000 -0.948 0.000 0.814 73 A HN 0.222 nan 8.150 nan 0.000 0.444 74 S N -0.853 114.474 115.700 -0.623 0.000 2.345 74 S HA -0.140 4.332 4.470 0.004 0.000 0.219 74 S C 1.945 176.365 174.600 -0.301 0.000 1.031 74 S CA 1.324 59.229 58.200 -0.492 0.000 0.984 74 S CB -0.367 62.483 63.200 -0.582 0.000 0.874 74 S HN 0.532 nan 8.310 nan 0.000 0.451 75 E N 0.805 120.858 120.200 -0.244 0.000 2.209 75 E HA -0.165 4.188 4.350 0.004 0.000 0.196 75 E C 1.590 178.105 176.600 -0.140 0.000 0.993 75 E CA 1.247 57.557 56.400 -0.151 0.000 0.819 75 E CB -0.468 29.168 29.700 -0.106 0.000 0.745 75 E HN 0.667 nan 8.360 nan 0.000 0.477 76 D N -0.800 119.485 120.400 -0.192 0.000 2.194 76 D HA -0.069 4.573 4.640 0.004 0.000 0.204 76 D C 1.674 177.902 176.300 -0.121 0.000 0.964 76 D CA 0.681 54.589 54.000 -0.152 0.000 0.846 76 D CB 0.068 40.761 40.800 -0.178 0.000 0.962 76 D HN 0.077 nan 8.370 nan 0.000 0.490 77 c N -0.109 118.406 118.600 -0.142 0.000 2.495 77 c HA 0.207 4.779 4.570 0.004 0.000 0.275 77 c C 2.582 176.616 174.090 -0.095 0.000 1.392 77 c CA -0.208 56.060 56.329 -0.100 0.000 1.766 77 c CB -0.845 41.590 42.510 -0.124 0.000 1.933 77 c HN 0.439 nan 8.230 nan 0.000 0.519 78 I N 1.754 122.265 120.570 -0.097 0.000 2.353 78 I HA -0.118 4.054 4.170 0.004 0.000 0.248 78 I C 2.492 178.598 176.117 -0.018 0.000 1.119 78 I CA 1.783 63.043 61.300 -0.065 0.000 1.417 78 I CB -0.365 37.590 38.000 -0.074 0.000 1.078 78 I HN 0.391 nan 8.210 nan 0.000 0.421 79 S N 0.489 116.178 115.700 -0.018 0.000 2.561 79 S HA -0.011 4.462 4.470 0.004 0.000 0.225 79 S C 1.812 176.440 174.600 0.046 0.000 0.977 79 S CA 0.254 58.458 58.200 0.006 0.000 0.926 79 S CB -0.230 62.963 63.200 -0.011 0.000 0.769 79 S HN 0.409 nan 8.310 nan 0.000 0.533 80 R N 0.423 120.976 120.500 0.089 0.000 2.334 80 R HA 0.309 4.651 4.340 0.004 0.000 0.216 80 R C 1.230 177.716 176.300 0.310 0.000 0.905 80 R CA 0.431 56.651 56.100 0.200 0.000 1.064 80 R CB 0.194 30.678 30.300 0.307 0.000 1.046 80 R HN 0.544 nan 8.270 nan 0.000 0.508 81 G N 0.066 108.990 108.800 0.208 0.000 2.130 81 G HA2 -0.182 3.780 3.960 0.004 0.000 0.216 81 G HA3 -0.182 3.780 3.960 0.004 0.000 0.216 81 G C 0.111 175.141 174.900 0.216 0.000 0.999 81 G CA -0.195 45.032 45.100 0.211 0.000 0.686 81 G HN 0.587 nan 8.290 nan 0.000 0.515 82 G N -1.648 107.148 108.800 -0.006 0.000 2.976 82 G HA2 1.076 5.039 3.960 0.004 0.000 0.276 82 G HA3 1.076 5.039 3.960 0.004 0.000 0.276 82 G C -0.251 174.483 174.900 -0.277 0.000 1.207 82 G CA 0.812 45.693 45.100 -0.364 0.000 0.803 82 G HN 1.706 nan 8.290 nan 0.000 0.572 83 T N -2.619 111.734 114.554 -0.334 0.000 2.711 83 T HA 0.571 4.923 4.350 0.004 0.000 0.302 83 T C -0.721 173.887 174.700 -0.154 0.000 1.373 83 T CA -0.788 61.194 62.100 -0.197 0.000 1.000 83 T CB 0.959 69.750 68.868 -0.129 0.000 1.483 83 T HN 0.482 nan 8.240 nan 0.000 0.499 84 L N 2.814 123.964 121.223 -0.122 0.000 2.455 84 L HA 0.321 4.664 4.340 0.004 0.000 0.272 84 L C 1.098 177.983 176.870 0.024 0.000 1.174 84 L CA -0.560 54.249 54.840 -0.052 0.000 0.869 84 L CB 0.822 42.783 42.059 -0.163 0.000 1.130 84 L HN 1.003 nan 8.230 nan 0.000 0.474 85 S N 1.755 117.525 115.700 0.116 0.000 2.629 85 S HA 0.035 4.508 4.470 0.004 0.000 0.302 85 S C 0.108 174.764 174.600 0.093 0.000 1.244 85 S CA -0.558 57.751 58.200 0.182 0.000 1.098 85 S CB 0.044 63.344 63.200 0.168 0.000 0.858 85 S HN 0.619 nan 8.310 nan 0.000 0.502 86 T N 6.268 120.892 114.554 0.116 0.000 3.009 86 T HA 0.388 4.741 4.350 0.004 0.000 0.346 86 T C -2.707 172.069 174.700 0.126 0.000 1.092 86 T CA -1.108 61.026 62.100 0.056 0.000 1.080 86 T CB 1.334 70.229 68.868 0.044 0.000 1.037 86 T HN 0.559 nan 8.240 nan 0.000 0.487 87 P HA 0.137 nan 4.420 nan 0.000 0.267 87 P C 0.110 177.546 177.300 0.227 0.000 1.209 87 P CA 0.066 63.288 63.100 0.203 0.000 0.763 87 P CB 1.127 32.989 31.700 0.270 0.000 0.816 88 Q N 1.033 120.905 119.800 0.119 0.000 2.396 88 Q HA 0.067 4.409 4.340 0.004 0.000 0.209 88 Q C 0.925 176.901 176.000 -0.040 0.000 0.906 88 Q CA 0.704 56.569 55.803 0.103 0.000 0.927 88 Q CB 0.397 29.186 28.738 0.085 0.000 1.069 88 Q HN 0.633 nan 8.270 nan 0.000 0.523 89 T N -5.051 109.350 114.554 -0.255 0.000 2.883 89 T HA 0.464 4.816 4.350 0.004 0.000 0.296 89 T C 0.919 175.109 174.700 -0.850 0.000 1.117 89 T CA -0.284 61.525 62.100 -0.485 0.000 1.006 89 T CB 1.515 70.263 68.868 -0.201 0.000 1.191 89 T HN 0.016 nan 8.240 nan 0.000 0.508 90 G N 0.238 108.563 108.800 -0.792 0.000 2.470 90 G HA2 -0.103 3.860 3.960 0.004 0.000 0.220 90 G HA3 -0.103 3.860 3.960 0.004 0.000 0.220 90 G C 1.545 176.333 174.900 -0.187 0.000 1.121 90 G CA 1.044 45.842 45.100 -0.504 0.000 0.766 90 G HN 0.751 nan 8.290 nan 0.000 0.553 91 S N -0.375 115.245 115.700 -0.133 0.000 2.406 91 S HA -0.003 4.470 4.470 0.004 0.000 0.224 91 S C 2.117 176.725 174.600 0.014 0.000 1.030 91 S CA 1.246 59.429 58.200 -0.030 0.000 0.958 91 S CB -0.146 63.045 63.200 -0.016 0.000 0.811 91 S HN 0.517 nan 8.310 nan 0.000 0.489 92 E N 1.234 121.432 120.200 -0.002 0.000 2.085 92 E HA -0.182 4.171 4.350 0.004 0.000 0.194 92 E C 1.936 178.588 176.600 0.086 0.000 0.994 92 E CA 1.429 57.892 56.400 0.104 0.000 0.801 92 E CB -0.232 29.522 29.700 0.089 0.000 0.743 92 E HN 0.678 nan 8.360 nan 0.000 0.453 93 N N -0.465 118.248 118.700 0.021 0.000 2.106 93 N HA -0.162 4.580 4.740 0.004 0.000 0.188 93 N C 1.348 176.943 175.510 0.142 0.000 1.029 93 N CA 1.250 54.369 53.050 0.115 0.000 0.848 93 N CB 0.094 38.701 38.487 0.200 0.000 1.007 93 N HN 0.092 nan 8.380 nan 0.000 0.423 94 D N 0.625 121.099 120.400 0.123 0.000 2.149 94 D HA -0.135 4.508 4.640 0.004 0.000 0.198 94 D C 1.819 178.201 176.300 0.136 0.000 0.990 94 D CA 0.999 55.102 54.000 0.173 0.000 0.839 94 D CB -0.397 40.471 40.800 0.112 0.000 0.948 94 D HN 0.419 nan 8.370 nan 0.000 0.460 95 A N 0.902 123.779 122.820 0.096 0.000 1.858 95 A HA -0.142 4.180 4.320 0.004 0.000 0.216 95 A C 2.137 179.742 177.584 0.035 0.000 1.190 95 A CA 0.991 53.083 52.037 0.091 0.000 0.617 95 A CB -0.797 18.303 19.000 0.165 0.000 0.827 95 A HN 0.235 nan 8.150 nan 0.000 0.443 96 L N -1.513 119.652 121.223 -0.097 0.000 2.131 96 L HA -0.140 4.203 4.340 0.004 0.000 0.210 96 L C 2.221 179.107 176.870 0.027 0.000 1.092 96 L CA 1.968 56.646 54.840 -0.270 0.000 0.759 96 L CB -0.944 40.868 42.059 -0.410 0.000 0.903 96 L HN 0.557 nan 8.230 nan 0.000 0.435 97 Y N 0.563 120.847 120.300 -0.027 0.000 2.163 97 Y HA -0.140 4.413 4.550 0.004 0.000 0.288 97 Y C 2.338 178.246 175.900 0.013 0.000 1.136 97 Y CA 1.754 59.859 58.100 0.009 0.000 1.147 97 Y CB -0.268 38.215 38.460 0.037 0.000 0.987 97 Y HN 0.294 nan 8.280 nan 0.000 0.509 98 E N -0.975 119.126 120.200 -0.164 0.000 2.204 98 E HA -0.226 4.126 4.350 0.004 0.000 0.194 98 E C 2.009 178.574 176.600 -0.058 0.000 0.989 98 E CA 1.174 57.440 56.400 -0.222 0.000 0.824 98 E CB -0.770 28.860 29.700 -0.116 0.000 0.756 98 E HN 0.615 nan 8.360 nan 0.000 0.477 99 Y N 1.480 121.724 120.300 -0.094 0.000 2.243 99 Y HA -0.111 4.442 4.550 0.004 0.000 0.293 99 Y C 2.188 178.054 175.900 -0.058 0.000 1.124 99 Y CA 0.773 58.836 58.100 -0.061 0.000 1.159 99 Y CB -0.366 38.070 38.460 -0.040 0.000 1.008 99 Y HN 0.043 nan 8.280 nan 0.000 0.527 100 L N 0.833 121.965 121.223 -0.152 0.000 2.079 100 L HA -0.188 4.154 4.340 0.004 0.000 0.210 100 L C 2.150 178.925 176.870 -0.157 0.000 1.081 100 L CA 1.719 56.457 54.840 -0.170 0.000 0.752 100 L CB -0.701 41.368 42.059 0.016 0.000 0.896 100 L HN 0.042 nan 8.230 nan 0.000 0.433 101 R N 0.413 120.836 120.500 -0.128 0.000 2.073 101 R HA -0.133 4.210 4.340 0.004 0.000 0.234 101 R C 2.044 178.264 176.300 -0.134 0.000 1.134 101 R CA 1.825 57.849 56.100 -0.127 0.000 0.952 101 R CB -0.827 29.344 30.300 -0.215 0.000 0.850 101 R HN 0.817 nan 8.270 nan 0.000 0.433 102 Q N -0.040 119.668 119.800 -0.154 0.000 2.280 102 Q HA 0.108 4.450 4.340 0.004 0.000 0.201 102 Q C 0.890 176.785 176.000 -0.176 0.000 0.890 102 Q CA 0.685 56.413 55.803 -0.126 0.000 0.947 102 Q CB 0.552 29.252 28.738 -0.063 0.000 1.081 102 Q HN 0.206 nan 8.270 nan 0.000 0.502 103 S N -1.627 113.892 115.700 -0.302 0.000 2.930 103 S HA 0.138 4.610 4.470 0.004 0.000 0.253 103 S C 1.542 175.989 174.600 -0.256 0.000 1.083 103 S CA 0.356 58.349 58.200 -0.345 0.000 0.836 103 S CB -0.007 62.760 63.200 -0.721 0.000 0.814 103 S HN 0.116 nan 8.310 nan 0.000 0.467 104 V N 1.370 121.137 119.914 -0.244 0.000 2.490 104 V HA 0.594 4.716 4.120 0.004 0.000 0.238 104 V C 1.223 177.255 176.094 -0.104 0.000 1.056 104 V CA 1.082 63.287 62.300 -0.158 0.000 1.075 104 V CB 0.028 31.764 31.823 -0.145 0.000 0.746 104 V HN 0.831 nan 8.190 nan 0.000 0.479 105 G N -0.740 108.004 108.800 -0.092 0.000 2.402 105 G HA2 0.105 4.068 3.960 0.004 0.000 0.301 105 G HA3 0.105 4.068 3.960 0.004 0.000 0.301 105 G C -0.321 174.561 174.900 -0.029 0.000 1.615 105 G CA 0.013 45.079 45.100 -0.056 0.000 0.889 105 G HN 0.012 nan 8.290 nan 0.000 0.647 106 N N -0.685 118.004 118.700 -0.018 0.000 2.364 106 N HA -0.086 4.656 4.740 0.004 0.000 0.183 106 N C 1.509 177.046 175.510 0.045 0.000 1.022 106 N CA 1.473 54.529 53.050 0.010 0.000 0.883 106 N CB 0.248 38.735 38.487 -0.000 0.000 0.965 106 N HN 0.455 nan 8.380 nan 0.000 0.438 107 E N -0.155 120.057 120.200 0.020 0.000 2.413 107 E HA 0.171 4.524 4.350 0.004 0.000 0.203 107 E C 0.349 176.952 176.600 0.003 0.000 0.957 107 E CA -0.079 56.331 56.400 0.017 0.000 0.950 107 E CB -0.049 29.649 29.700 -0.003 0.000 0.957 107 E HN 0.283 nan 8.360 nan 0.000 0.497 108 A N 1.891 124.707 122.820 -0.007 0.000 2.583 108 A HA -0.034 4.288 4.320 0.004 0.000 0.231 108 A C 0.119 177.691 177.584 -0.021 0.000 1.065 108 A CA 0.598 52.619 52.037 -0.027 0.000 0.760 108 A CB 0.117 19.094 19.000 -0.039 0.000 1.001 108 A HN 0.016 nan 8.150 nan 0.000 0.509 109 E N -0.096 120.068 120.200 -0.060 0.000 2.224 109 E HA 0.480 4.832 4.350 0.004 0.000 0.265 109 E C -1.138 175.391 176.600 -0.120 0.000 0.878 109 E CA -0.482 55.874 56.400 -0.073 0.000 0.759 109 E CB 1.627 31.255 29.700 -0.120 0.000 1.164 109 E HN 0.616 nan 8.360 nan 0.000 0.414 110 I N -2.007 118.523 120.570 -0.068 0.000 2.797 110 I HA 0.540 4.713 4.170 0.004 0.000 0.307 110 I C -0.345 175.779 176.117 0.011 0.000 1.033 110 I CA -0.900 60.373 61.300 -0.044 0.000 1.071 110 I CB 0.749 38.774 38.000 0.041 0.000 1.255 110 I HN 0.455 nan 8.210 nan 0.000 0.445 111 W N 3.245 124.622 121.300 0.129 0.000 2.079 111 W HA 0.551 5.213 4.660 0.004 0.000 0.354 111 W C -0.427 176.117 176.519 0.042 0.000 1.302 111 W CA -0.436 56.983 57.345 0.124 0.000 1.281 111 W CB 0.428 29.963 29.460 0.124 0.000 1.165 111 W HN 0.270 nan 8.180 nan 0.000 0.603 112 L N 1.366 122.811 121.223 0.370 0.000 2.381 112 L HA 0.385 4.727 4.340 0.004 0.000 0.268 112 L C 0.861 177.829 176.870 0.163 0.000 0.997 112 L CA -0.891 53.994 54.840 0.074 0.000 0.818 112 L CB 1.876 43.766 42.059 -0.282 0.000 1.310 112 L HN 0.687 nan 8.230 nan 0.000 0.416 113 G N 3.887 112.716 108.800 0.049 0.000 3.325 113 G HA2 0.336 4.298 3.960 0.004 0.000 0.242 113 G HA3 0.336 4.298 3.960 0.004 0.000 0.242 113 G C -0.095 174.894 174.900 0.149 0.000 1.120 113 G CA 0.088 45.230 45.100 0.069 0.000 1.778 113 G HN 0.287 nan 8.290 nan 0.000 0.610 114 L N 0.527 121.886 121.223 0.227 0.000 2.354 114 L HA 0.643 4.985 4.340 0.004 0.000 0.264 114 L C -0.516 176.556 176.870 0.336 0.000 1.008 114 L CA -1.192 53.798 54.840 0.250 0.000 0.819 114 L CB 2.342 44.486 42.059 0.142 0.000 1.339 114 L HN 0.362 nan 8.230 nan 0.000 0.420 115 N N 0.375 119.277 118.700 0.337 0.000 3.185 115 N HA 0.178 4.921 4.740 0.004 0.000 0.238 115 N C -1.866 173.500 175.510 -0.241 0.000 1.451 115 N CA -0.545 52.527 53.050 0.036 0.000 0.888 115 N CB 2.208 40.539 38.487 -0.260 0.000 1.413 115 N HN 0.676 nan 8.380 nan 0.000 0.511 116 D N -0.322 119.667 120.400 -0.685 0.000 2.865 116 D HA 0.178 4.820 4.640 0.004 0.000 0.347 116 D C 0.445 176.478 176.300 -0.445 0.000 1.498 116 D CA -0.266 53.321 54.000 -0.689 0.000 0.787 116 D CB -0.128 39.882 40.800 -1.316 0.000 1.190 116 D HN 0.490 nan 8.370 nan 0.000 0.445 117 M N 0.459 119.873 119.600 -0.310 0.000 2.159 117 M HA -0.054 4.428 4.480 0.004 0.000 0.263 117 M C 2.173 178.387 176.300 -0.143 0.000 1.063 117 M CA 2.127 57.305 55.300 -0.202 0.000 1.110 117 M CB 0.041 32.556 32.600 -0.143 0.000 1.374 117 M HN 0.273 nan 8.290 nan 0.000 0.411 118 A N 0.022 122.767 122.820 -0.124 0.000 1.903 118 A HA 0.366 4.688 4.320 0.004 0.000 0.213 118 A C 1.190 178.720 177.584 -0.091 0.000 1.185 118 A CA 1.094 53.080 52.037 -0.086 0.000 0.628 118 A CB -0.171 18.794 19.000 -0.059 0.000 0.830 118 A HN 0.403 nan 8.150 nan 0.000 0.446 119 A N 0.523 123.273 122.820 -0.117 0.000 2.483 119 A HA 0.547 4.870 4.320 0.004 0.000 0.308 119 A C -0.505 176.981 177.584 -0.163 0.000 1.291 119 A CA -0.511 51.462 52.037 -0.107 0.000 0.774 119 A CB 0.262 19.220 19.000 -0.071 0.000 1.134 119 A HN 0.233 nan 8.150 nan 0.000 0.471 120 E N 1.682 121.789 120.200 -0.155 0.000 2.585 120 E HA 0.329 4.681 4.350 0.004 0.000 0.252 120 E C 1.360 177.867 176.600 -0.155 0.000 0.981 120 E CA 1.858 58.148 56.400 -0.184 0.000 0.943 120 E CB -0.061 29.566 29.700 -0.122 0.000 0.923 120 E HN 1.672 nan 8.360 nan 0.000 0.486 121 G N 3.439 112.108 108.800 -0.218 0.000 2.234 121 G HA2 -0.231 3.731 3.960 0.004 0.000 0.235 121 G HA3 -0.231 3.731 3.960 0.004 0.000 0.235 121 G C 0.228 175.113 174.900 -0.024 0.000 0.997 121 G CA 0.195 45.254 45.100 -0.069 0.000 0.623 121 G HN 0.672 nan 8.290 nan 0.000 0.514 122 T N 1.248 115.714 114.554 -0.147 0.000 2.801 122 T HA 0.501 4.854 4.350 0.004 0.000 0.306 122 T C -0.466 174.178 174.700 -0.094 0.000 1.020 122 T CA -0.303 61.784 62.100 -0.023 0.000 0.948 122 T CB 0.580 69.437 68.868 -0.019 0.000 0.962 122 T HN 0.314 nan 8.240 nan 0.000 0.465 123 W N 3.435 124.810 121.300 0.125 0.000 2.365 123 W HA 0.570 5.232 4.660 0.003 0.000 0.316 123 W C 0.116 176.704 176.519 0.116 0.000 1.164 123 W CA -0.665 56.772 57.345 0.153 0.000 1.204 123 W CB 0.786 30.419 29.460 0.288 0.000 1.213 123 W HN 0.510 nan 8.180 nan 0.000 0.539 124 V N -0.272 119.810 119.914 0.279 0.000 3.130 124 V HA 0.633 4.755 4.120 0.004 0.000 0.310 124 V C -0.302 175.896 176.094 0.173 0.000 1.158 124 V CA -1.257 61.153 62.300 0.183 0.000 1.029 124 V CB 1.463 33.346 31.823 0.099 0.000 1.057 124 V HN 0.586 nan 8.190 nan 0.000 0.436 125 D N 2.048 122.527 120.400 0.131 0.000 2.425 125 D HA 0.247 4.889 4.640 0.004 0.000 0.274 125 D C 1.090 177.440 176.300 0.084 0.000 1.242 125 D CA -0.539 53.525 54.000 0.107 0.000 1.060 125 D CB 0.172 41.024 40.800 0.086 0.000 1.112 125 D HN 0.318 nan 8.370 nan 0.000 0.561 126 M N -0.580 119.054 119.600 0.056 0.000 2.319 126 M HA -0.041 4.441 4.480 0.004 0.000 0.265 126 M C 1.907 178.223 176.300 0.026 0.000 1.068 126 M CA 1.428 56.748 55.300 0.033 0.000 1.118 126 M CB -1.682 30.914 32.600 -0.007 0.000 1.395 126 M HN 0.706 nan 8.290 nan 0.000 0.435 127 T N -2.011 112.561 114.554 0.029 0.000 3.160 127 T HA 0.267 4.620 4.350 0.004 0.000 0.257 127 T C 1.388 176.106 174.700 0.030 0.000 1.147 127 T CA 0.880 62.995 62.100 0.025 0.000 1.064 127 T CB -0.557 68.326 68.868 0.025 0.000 0.949 127 T HN 0.629 nan 8.240 nan 0.000 0.526 128 G N 0.569 109.393 108.800 0.039 0.000 2.143 128 G HA2 -0.023 3.940 3.960 0.004 0.000 0.249 128 G HA3 -0.023 3.940 3.960 0.004 0.000 0.249 128 G C 0.186 175.115 174.900 0.048 0.000 0.981 128 G CA -0.089 45.034 45.100 0.039 0.000 0.665 128 G HN 1.239 nan 8.290 nan 0.000 0.528 129 A N 0.112 122.968 122.820 0.059 0.000 2.310 129 A HA 0.776 5.098 4.320 0.004 0.000 0.299 129 A C 0.775 178.416 177.584 0.095 0.000 1.147 129 A CA -0.478 51.600 52.037 0.068 0.000 0.818 129 A CB 0.440 19.478 19.000 0.063 0.000 1.096 129 A HN 0.520 nan 8.150 nan 0.000 0.495 130 R N 1.803 122.362 120.500 0.098 0.000 2.458 130 R HA 0.173 4.516 4.340 0.004 0.000 0.303 130 R C 0.474 176.861 176.300 0.146 0.000 1.013 130 R CA 0.076 56.254 56.100 0.131 0.000 1.026 130 R CB -0.211 30.157 30.300 0.114 0.000 0.948 130 R HN 0.756 nan 8.270 nan 0.000 0.417 131 I N -0.547 120.137 120.570 0.190 0.000 3.112 131 I HA 0.128 4.300 4.170 0.004 0.000 0.284 131 I C 0.653 176.870 176.117 0.166 0.000 1.227 131 I CA 0.315 61.728 61.300 0.188 0.000 1.369 131 I CB 0.849 38.985 38.000 0.226 0.000 1.376 131 I HN 0.634 nan 8.210 nan 0.000 0.608 132 A N 3.368 126.288 122.820 0.167 0.000 1.975 132 A HA 0.172 4.495 4.320 0.004 0.000 0.197 132 A C 0.497 178.167 177.584 0.144 0.000 1.537 132 A CA 0.000 52.121 52.037 0.139 0.000 0.972 132 A CB -0.373 18.704 19.000 0.129 0.000 1.019 132 A HN 0.797 nan 8.150 nan 0.000 0.488 133 Y N 2.263 122.602 120.300 0.065 0.000 2.316 133 Y HA 0.570 5.122 4.550 0.003 0.000 0.331 133 Y C -0.359 175.511 175.900 -0.050 0.000 1.083 133 Y CA -0.483 57.620 58.100 0.005 0.000 1.206 133 Y CB 0.560 39.052 38.460 0.052 0.000 1.195 133 Y HN 0.095 nan 8.280 nan 0.000 0.497 134 K N 4.609 124.390 120.400 -1.031 0.000 2.422 134 K HA 0.274 4.596 4.320 0.004 0.000 0.251 134 K C -1.099 174.282 176.600 -2.031 0.000 0.933 134 K CA -1.002 54.420 56.287 -1.443 0.000 0.798 134 K CB 1.795 33.869 32.500 -0.709 0.000 1.238 134 K HN 0.536 nan 8.250 nan 0.000 0.428 135 N N 1.811 118.772 118.700 -2.898 0.000 2.610 135 N HA 0.172 4.915 4.740 0.004 0.000 0.307 135 N C -1.580 173.075 175.510 -1.424 0.000 1.813 135 N CA -0.520 51.342 53.050 -1.979 0.000 0.901 135 N CB 0.402 37.787 38.487 -1.836 0.000 1.354 135 N HN 0.447 nan 8.380 nan 0.000 0.491 136 W N 1.298 122.077 121.300 -0.869 0.000 2.264 136 W HA 0.064 4.726 4.660 0.003 0.000 0.331 136 W C 0.987 177.219 176.519 -0.480 0.000 1.364 136 W CA -0.735 56.299 57.345 -0.518 0.000 1.253 136 W CB 0.436 29.670 29.460 -0.377 0.000 1.215 136 W HN 0.243 nan 8.180 nan 0.000 0.561 137 E N 2.354 122.395 120.200 -0.265 0.000 2.383 137 E HA -0.044 4.309 4.350 0.004 0.000 0.257 137 E C 0.864 177.368 176.600 -0.160 0.000 1.079 137 E CA 0.797 56.998 56.400 -0.333 0.000 0.934 137 E CB 0.672 30.000 29.700 -0.620 0.000 0.978 137 E HN 0.465 nan 8.360 nan 0.000 0.462 138 T N 1.602 116.084 114.554 -0.121 0.000 3.021 138 T HA 0.016 4.369 4.350 0.004 0.000 0.245 138 T C 1.055 175.723 174.700 -0.054 0.000 1.028 138 T CA 0.018 62.071 62.100 -0.079 0.000 1.139 138 T CB -0.175 68.646 68.868 -0.078 0.000 0.884 138 T HN 0.314 nan 8.240 nan 0.000 0.457 139 E N 2.288 122.457 120.200 -0.051 0.000 1.964 139 E HA -0.064 4.288 4.350 0.004 0.000 0.209 139 E C 2.267 178.864 176.600 -0.004 0.000 0.988 139 E CA 1.266 57.650 56.400 -0.026 0.000 0.875 139 E CB -0.887 28.799 29.700 -0.023 0.000 0.813 139 E HN 0.482 nan 8.360 nan 0.000 0.533 140 I N 0.901 121.480 120.570 0.015 0.000 2.264 140 I HA -0.233 3.940 4.170 0.004 0.000 0.248 140 I C 2.147 178.292 176.117 0.047 0.000 1.111 140 I CA 2.006 63.329 61.300 0.038 0.000 1.382 140 I CB -0.559 37.480 38.000 0.065 0.000 1.060 140 I HN 0.269 nan 8.210 nan 0.000 0.418 141 T N -2.914 111.673 114.554 0.055 0.000 3.041 141 T HA 0.558 4.910 4.350 0.004 0.000 0.276 141 T C 0.705 175.417 174.700 0.021 0.000 0.948 141 T CA 0.258 62.395 62.100 0.061 0.000 0.885 141 T CB 0.572 69.523 68.868 0.138 0.000 1.175 141 T HN 0.430 nan 8.240 nan 0.000 0.529 142 A N 2.039 124.850 122.820 -0.016 0.000 1.977 142 A HA -0.059 4.264 4.320 0.004 0.000 0.256 142 A C 0.029 177.560 177.584 -0.088 0.000 1.365 142 A CA 0.099 52.103 52.037 -0.055 0.000 0.721 142 A CB -1.681 17.291 19.000 -0.047 0.000 1.192 142 A HN 0.531 nan 8.150 nan 0.000 0.289 143 Q N 0.903 120.628 119.800 -0.125 0.000 2.260 143 Q HA 0.597 4.940 4.340 0.004 0.000 0.238 143 Q C -2.359 173.291 176.000 -0.583 0.000 0.948 143 Q CA -1.741 53.924 55.803 -0.230 0.000 0.895 143 Q CB 0.414 29.097 28.738 -0.092 0.000 1.218 143 Q HN 0.596 nan 8.270 nan 0.000 0.470 144 P HA 0.153 nan 4.420 nan 0.000 0.284 144 P C -0.514 176.648 177.300 -0.230 0.000 1.253 144 P CA -0.291 62.428 63.100 -0.634 0.000 0.800 144 P CB 0.647 31.910 31.700 -0.728 0.000 0.961 145 D N 0.329 120.681 120.400 -0.079 0.000 2.527 145 D HA 0.127 4.770 4.640 0.004 0.000 0.224 145 D C 1.164 177.471 176.300 0.011 0.000 1.217 145 D CA -0.113 53.871 54.000 -0.027 0.000 0.819 145 D CB -0.553 40.242 40.800 -0.008 0.000 1.061 145 D HN 0.422 nan 8.370 nan 0.000 0.515 146 G N -0.103 108.720 108.800 0.038 0.000 3.609 146 G HA2 0.467 4.430 3.960 0.004 0.000 0.280 146 G HA3 0.467 4.430 3.960 0.004 0.000 0.280 146 G C 1.114 176.031 174.900 0.028 0.000 1.155 146 G CA -0.031 45.096 45.100 0.044 0.000 0.876 146 G HN 0.479 nan 8.290 nan 0.000 0.535 147 G N 1.657 110.463 108.800 0.011 0.000 2.698 147 G HA2 -0.420 3.542 3.960 0.004 0.000 0.346 147 G HA3 -0.420 3.542 3.960 0.004 0.000 0.346 147 G C 1.194 176.075 174.900 -0.031 0.000 1.287 147 G CA 1.136 46.228 45.100 -0.012 0.000 0.990 147 G HN 0.478 nan 8.290 nan 0.000 0.545 148 K N 0.993 121.373 120.400 -0.034 0.000 2.487 148 K HA 0.209 4.532 4.320 0.004 0.000 0.192 148 K C 2.612 179.193 176.600 -0.032 0.000 1.027 148 K CA 1.291 57.549 56.287 -0.048 0.000 1.054 148 K CB 0.090 32.562 32.500 -0.046 0.000 0.824 148 K HN 0.611 nan 8.250 nan 0.000 0.510 149 T N -2.057 112.492 114.554 -0.008 0.000 3.044 149 T HA 0.069 4.421 4.350 0.004 0.000 0.255 149 T C 0.405 175.123 174.700 0.030 0.000 1.073 149 T CA 0.007 62.113 62.100 0.010 0.000 1.125 149 T CB 0.127 69.007 68.868 0.019 0.000 0.908 149 T HN -0.006 nan 8.240 nan 0.000 0.480 150 E N 2.044 122.269 120.200 0.042 0.000 2.101 150 E HA 0.343 4.696 4.350 0.004 0.000 0.260 150 E C -0.580 176.065 176.600 0.076 0.000 0.897 150 E CA -0.501 55.956 56.400 0.095 0.000 0.744 150 E CB 0.837 30.621 29.700 0.140 0.000 1.140 150 E HN 0.302 nan 8.360 nan 0.000 0.419 151 N N 1.471 120.172 118.700 0.002 0.000 2.234 151 N HA 0.111 4.854 4.740 0.004 0.000 0.227 151 N C -0.740 174.683 175.510 -0.145 0.000 1.151 151 N CA -0.016 52.930 53.050 -0.173 0.000 0.865 151 N CB 0.708 39.052 38.487 -0.239 0.000 1.066 151 N HN 0.244 nan 8.380 nan 0.000 0.515 152 c N 1.322 119.993 118.600 0.119 0.000 2.396 152 c HA 0.720 5.293 4.570 0.004 0.000 0.321 152 c C 0.725 175.129 174.090 0.523 0.000 1.233 152 c CA -1.172 55.215 56.329 0.097 0.000 1.440 152 c CB 0.624 42.944 42.510 -0.315 0.000 2.110 152 c HN 0.399 nan 8.230 nan 0.000 0.473 153 A N 3.324 126.471 122.820 0.546 0.000 2.386 153 A HA 0.720 5.043 4.320 0.004 0.000 0.248 153 A C -0.341 177.447 177.584 0.339 0.000 1.082 153 A CA 0.012 52.255 52.037 0.342 0.000 0.789 153 A CB 0.396 19.359 19.000 -0.062 0.000 1.025 153 A HN 0.803 nan 8.150 nan 0.000 0.490 154 V N 1.419 121.450 119.914 0.194 0.000 3.087 154 V HA 0.473 4.596 4.120 0.004 0.000 0.306 154 V C -0.798 175.331 176.094 0.059 0.000 1.187 154 V CA -0.560 61.830 62.300 0.150 0.000 0.999 154 V CB 2.063 33.980 31.823 0.157 0.000 1.049 154 V HN 0.888 nan 8.190 nan 0.000 0.431 155 L N 2.199 123.445 121.223 0.038 0.000 2.325 155 L HA 0.719 5.061 4.340 0.004 0.000 0.281 155 L C -0.201 176.760 176.870 0.151 0.000 1.004 155 L CA -0.008 54.898 54.840 0.110 0.000 0.823 155 L CB 1.829 43.906 42.059 0.030 0.000 1.236 155 L HN 0.720 nan 8.230 nan 0.000 0.415 156 S N 2.608 118.458 115.700 0.250 0.000 2.438 156 S HA 0.406 4.879 4.470 0.004 0.000 0.293 156 S C 1.097 175.741 174.600 0.073 0.000 1.141 156 S CA -0.003 58.305 58.200 0.180 0.000 1.080 156 S CB 1.523 64.891 63.200 0.281 0.000 0.978 156 S HN 0.885 nan 8.310 nan 0.000 0.479 157 G N 3.551 112.403 108.800 0.086 0.000 2.443 157 G HA2 -0.041 3.921 3.960 0.004 0.000 0.219 157 G HA3 -0.041 3.921 3.960 0.004 0.000 0.219 157 G C 1.442 176.446 174.900 0.174 0.000 1.131 157 G CA 0.734 45.949 45.100 0.191 0.000 0.775 157 G HN 0.865 nan 8.290 nan 0.000 0.547 158 A N 0.956 123.834 122.820 0.096 0.000 1.930 158 A HA 0.426 4.749 4.320 0.004 0.000 0.217 158 A C 2.394 180.029 177.584 0.084 0.000 1.175 158 A CA 1.678 53.764 52.037 0.080 0.000 0.627 158 A CB -0.402 18.618 19.000 0.033 0.000 0.815 158 A HN 0.753 nan 8.150 nan 0.000 0.443 159 A N -0.135 122.745 122.820 0.100 0.000 2.412 159 A HA 0.285 4.607 4.320 0.004 0.000 0.253 159 A C 0.513 178.067 177.584 -0.049 0.000 1.334 159 A CA 0.220 52.323 52.037 0.109 0.000 0.929 159 A CB -0.748 18.459 19.000 0.346 0.000 0.983 159 A HN 0.544 nan 8.150 nan 0.000 0.508 160 N N -1.281 117.345 118.700 -0.123 0.000 2.741 160 N HA -0.221 4.521 4.740 0.004 0.000 0.250 160 N C 0.829 175.890 175.510 -0.748 0.000 1.115 160 N CA 1.436 54.327 53.050 -0.265 0.000 0.724 160 N CB -1.677 36.785 38.487 -0.043 0.000 1.090 160 N HN 1.525 nan 8.380 nan 0.000 0.558 161 G N -1.299 106.906 108.800 -0.992 0.000 2.137 161 G HA2 -0.321 3.641 3.960 0.004 0.000 0.237 161 G HA3 -0.321 3.641 3.960 0.004 0.000 0.237 161 G C -0.033 174.722 174.900 -0.242 0.000 1.002 161 G CA 0.527 45.194 45.100 -0.722 0.000 0.702 161 G HN 0.331 nan 8.290 nan 0.000 0.515 162 K N -0.477 119.803 120.400 -0.199 0.000 2.118 162 K HA 0.480 4.803 4.320 0.004 0.000 0.267 162 K C 0.392 176.916 176.600 -0.126 0.000 0.991 162 K CA -0.713 55.412 56.287 -0.269 0.000 0.916 162 K CB 0.726 33.036 32.500 -0.318 0.000 1.041 162 K HN 0.200 nan 8.250 nan 0.000 0.455 163 W N 1.510 122.553 121.300 -0.427 0.000 2.253 163 W HA 0.397 5.058 4.660 0.003 0.000 0.348 163 W C -0.078 176.222 176.519 -0.364 0.000 1.229 163 W CA -0.574 56.561 57.345 -0.349 0.000 1.335 163 W CB -0.204 28.865 29.460 -0.652 0.000 1.165 163 W HN 0.275 nan 8.180 nan 0.000 0.631 164 F N 0.951 121.188 119.950 0.478 0.000 2.596 164 F HA 0.116 4.646 4.527 0.004 0.000 0.311 164 F C -0.024 176.042 175.800 0.443 0.000 1.116 164 F CA -1.338 56.899 58.000 0.394 0.000 0.957 164 F CB 1.371 40.487 39.000 0.194 0.000 1.250 164 F HN 0.121 nan 8.300 nan 0.000 0.444 165 D N 2.534 123.236 120.400 0.504 0.000 2.256 165 D HA 0.378 5.021 4.640 0.004 0.000 0.250 165 D C -0.686 175.833 176.300 0.365 0.000 1.093 165 D CA -0.336 53.932 54.000 0.447 0.000 0.882 165 D CB 2.319 43.331 40.800 0.353 0.000 1.185 165 D HN 0.615 nan 8.370 nan 0.000 0.437 166 K N 1.203 121.829 120.400 0.376 0.000 2.399 166 K HA 0.427 4.750 4.320 0.004 0.000 0.260 166 K C -0.555 176.222 176.600 0.295 0.000 1.049 166 K CA -0.986 55.472 56.287 0.284 0.000 0.890 166 K CB 1.872 34.510 32.500 0.231 0.000 1.430 166 K HN 0.222 nan 8.250 nan 0.000 0.459 167 R N 1.011 121.663 120.500 0.253 0.000 2.248 167 R HA 0.157 4.499 4.340 0.004 0.000 0.328 167 R C 0.692 177.201 176.300 0.349 0.000 1.067 167 R CA -0.369 55.866 56.100 0.226 0.000 0.924 167 R CB 0.129 30.525 30.300 0.160 0.000 1.013 167 R HN 0.670 nan 8.270 nan 0.000 0.454 168 c N 2.011 120.722 118.600 0.186 0.000 2.398 168 c HA -0.136 4.436 4.570 0.004 0.000 0.282 168 c C 1.987 176.212 174.090 0.226 0.000 1.275 168 c CA 0.860 57.212 56.329 0.037 0.000 1.797 168 c CB -0.810 41.633 42.510 -0.113 0.000 1.991 168 c HN 0.769 nan 8.230 nan 0.000 0.505 169 R N 0.197 120.842 120.500 0.241 0.000 2.310 169 R HA 0.062 4.404 4.340 0.004 0.000 0.202 169 R C 0.271 176.731 176.300 0.267 0.000 0.933 169 R CA 0.024 56.257 56.100 0.221 0.000 1.054 169 R CB -0.113 30.265 30.300 0.130 0.000 0.985 169 R HN 0.553 nan 8.270 nan 0.000 0.489 170 D N 1.344 121.960 120.400 0.359 0.000 2.346 170 D HA 0.043 4.686 4.640 0.004 0.000 0.249 170 D C 0.044 176.559 176.300 0.359 0.000 1.308 170 D CA 0.532 54.706 54.000 0.289 0.000 0.987 170 D CB 0.561 41.491 40.800 0.217 0.000 1.114 170 D HN -0.083 nan 8.370 nan 0.000 0.529 171 Q N 0.203 120.121 119.800 0.197 0.000 2.303 171 Q HA 0.502 4.845 4.340 0.004 0.000 0.267 171 Q C -0.841 175.179 176.000 0.032 0.000 1.011 171 Q CA -0.367 55.552 55.803 0.194 0.000 0.740 171 Q CB 1.727 30.553 28.738 0.147 0.000 1.250 171 Q HN 0.272 nan 8.270 nan 0.000 0.458 172 L N 2.765 123.965 121.223 -0.040 0.000 2.303 172 L HA 0.685 5.028 4.340 0.004 0.000 0.256 172 L C -2.298 174.579 176.870 0.011 0.000 1.034 172 L CA -2.260 52.442 54.840 -0.231 0.000 0.832 172 L CB 2.338 43.936 42.059 -0.769 0.000 1.403 172 L HN 0.391 nan 8.230 nan 0.000 0.419 173 P HA 0.291 nan 4.420 nan 0.000 0.302 173 P C -1.879 175.611 177.300 0.318 0.000 1.307 173 P CA -0.073 63.129 63.100 0.169 0.000 0.754 173 P CB 0.799 32.511 31.700 0.022 0.000 1.298 174 Y N -3.569 116.838 120.300 0.178 0.000 2.656 174 Y HA 0.687 5.239 4.550 0.004 0.000 0.334 174 Y C -1.287 174.780 175.900 0.279 0.000 1.179 174 Y CA -1.445 56.793 58.100 0.229 0.000 1.050 174 Y CB 0.495 39.129 38.460 0.290 0.000 1.308 174 Y HN 0.085 nan 8.280 nan 0.000 0.456 175 I N 2.318 123.076 120.570 0.314 0.000 2.436 175 I HA 0.469 4.641 4.170 0.004 0.000 0.289 175 I C -0.816 175.544 176.117 0.404 0.000 1.010 175 I CA -0.710 60.777 61.300 0.312 0.000 1.098 175 I CB 1.627 39.766 38.000 0.232 0.000 1.266 175 I HN 0.703 nan 8.210 nan 0.000 0.434 176 c N 4.424 123.320 118.600 0.494 0.000 2.364 176 c HA 0.460 5.032 4.570 0.004 0.000 0.356 176 c C 0.137 174.309 174.090 0.137 0.000 1.201 176 c CA -0.545 55.930 56.329 0.243 0.000 2.227 176 c CB 1.045 43.639 42.510 0.139 0.000 2.387 176 c HN 0.743 nan 8.230 nan 0.000 0.546 177 Q N 0.901 120.621 119.800 -0.133 0.000 2.312 177 Q HA 0.754 5.096 4.340 0.004 0.000 0.263 177 Q C -1.798 173.910 176.000 -0.486 0.000 0.995 177 Q CA -0.261 55.475 55.803 -0.111 0.000 0.853 177 Q CB 1.206 29.966 28.738 0.037 0.000 1.300 177 Q HN 0.609 nan 8.270 nan 0.000 0.448 178 F N 0.662 120.570 119.950 -0.070 0.000 2.507 178 F HA 0.570 5.099 4.527 0.004 0.000 0.325 178 F C 0.701 176.435 175.800 -0.110 0.000 1.116 178 F CA -0.797 57.169 58.000 -0.057 0.000 0.930 178 F CB 2.125 41.106 39.000 -0.031 0.000 1.146 178 F HN 0.799 nan 8.300 nan 0.000 0.447 179 G N 3.052 111.893 108.800 0.068 0.000 2.432 179 G HA2 0.477 4.439 3.960 0.004 0.000 0.257 179 G HA3 0.477 4.439 3.960 0.004 0.000 0.257 179 G C -0.477 174.426 174.900 0.004 0.000 1.238 179 G CA -0.523 44.576 45.100 -0.001 0.000 0.838 179 G HN 0.625 nan 8.290 nan 0.000 0.547 180 I N 1.927 122.468 120.570 -0.049 0.000 2.312 180 I HA 0.298 4.470 4.170 0.004 0.000 0.291 180 I C 0.529 176.617 176.117 -0.048 0.000 1.031 180 I CA -0.335 60.931 61.300 -0.058 0.000 1.293 180 I CB 0.992 38.931 38.000 -0.102 0.000 1.403 180 I HN 0.338 nan 8.210 nan 0.000 0.484 181 V N 0.000 119.896 119.914 -0.030 0.000 2.409 181 V HA 0.000 4.122 4.120 0.004 0.000 0.244 181 V CA 0.000 62.286 62.300 -0.024 0.000 1.235 181 V CB 0.000 31.817 31.823 -0.009 0.000 1.184 181 V HN 0.000 nan 8.190 nan 0.000 0.556