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 2f73_1_E DATA FIRST_RESID -7 DATA SEQUENCE TENLYFQSMS FSGKYQLQSQ ENFEAFMKAI GLPEELIQKG KDIKGVSEIV DATA SEQUENCE QNGKHFKFTI TAGSKVIQNE FTVGEECELE TMTGEKVKTV VQLEGDNKLV DATA SEQUENCE TTFKNIKSVT ELNGDIITNT MTLGDIVFKR ISKRI 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 -7 T HA 0.000 nan 4.350 nan 0.000 0.228 -7 T C 0.000 174.694 174.700 -0.009 0.000 1.109 -7 T CA 0.000 62.102 62.100 0.003 0.000 1.349 -7 T CB 0.000 68.874 68.868 0.010 0.000 0.612 -6 E N 2.054 122.246 120.200 -0.015 0.000 2.336 -6 E HA 0.453 4.802 4.350 -0.000 0.000 0.267 -6 E C -0.760 175.802 176.600 -0.063 0.000 0.906 -6 E CA -0.814 55.560 56.400 -0.043 0.000 0.781 -6 E CB 2.074 31.747 29.700 -0.045 0.000 1.261 -6 E HN 0.622 nan 8.360 nan 0.000 0.436 -5 N N 1.230 119.844 118.700 -0.143 0.000 2.372 -5 N HA 0.442 5.181 4.740 -0.000 0.000 0.291 -5 N C -1.099 174.162 175.510 -0.414 0.000 1.024 -5 N CA -0.526 52.375 53.050 -0.249 0.000 0.873 -5 N CB 1.214 39.485 38.487 -0.360 0.000 1.206 -5 N HN 0.002 nan 8.380 nan 0.000 0.486 -4 L N 3.233 124.274 121.223 -0.303 0.000 2.343 -4 L HA 0.424 4.764 4.340 -0.000 0.000 0.278 -4 L C -1.083 175.663 176.870 -0.205 0.000 0.996 -4 L CA -0.486 54.159 54.840 -0.325 0.000 0.831 -4 L CB 0.656 42.667 42.059 -0.080 0.000 1.232 -4 L HN 0.518 nan 8.230 nan 0.000 0.413 -3 Y N 2.817 122.838 120.300 -0.465 0.000 2.429 -3 Y HA 0.702 5.252 4.550 -0.001 0.000 0.342 -3 Y C -0.592 174.928 175.900 -0.632 0.000 1.004 -3 Y CA -1.029 56.853 58.100 -0.363 0.000 1.075 -3 Y CB 2.027 40.392 38.460 -0.158 0.000 1.214 -3 Y HN 0.323 nan 8.280 nan 0.000 0.455 -2 F N 1.198 121.272 119.950 0.208 0.000 2.599 -2 F HA 0.424 4.951 4.527 -0.000 0.000 0.311 -2 F C -0.828 175.032 175.800 0.099 0.000 1.076 -2 F CA -1.196 56.883 58.000 0.131 0.000 0.937 -2 F CB 1.993 41.062 39.000 0.115 0.000 1.282 -2 F HN 0.313 nan 8.300 nan 0.000 0.460 -1 Q N 1.107 121.074 119.800 0.278 0.000 2.353 -1 Q HA 0.730 5.070 4.340 -0.000 0.000 0.268 -1 Q C -1.112 174.991 176.000 0.172 0.000 1.045 -1 Q CA -0.800 55.107 55.803 0.173 0.000 0.811 -1 Q CB 2.312 31.115 28.738 0.109 0.000 1.305 -1 Q HN 0.755 nan 8.270 nan 0.000 0.447 0 S N 1.989 117.779 115.700 0.151 0.000 2.627 0 S HA 0.702 5.172 4.470 -0.000 0.000 0.283 0 S C 0.017 174.657 174.600 0.066 0.000 1.127 0 S CA -0.857 57.435 58.200 0.154 0.000 0.863 0 S CB 1.348 64.718 63.200 0.283 0.000 1.121 0 S HN 0.539 nan 8.310 nan 0.000 0.479 1 M N 2.173 121.753 119.600 -0.033 0.000 2.207 1 M HA 0.319 4.799 4.480 -0.000 0.000 0.311 1 M C 0.757 176.935 176.300 -0.204 0.000 1.127 1 M CA 0.001 55.208 55.300 -0.154 0.000 1.181 1 M CB 0.848 33.291 32.600 -0.263 0.000 1.409 1 M HN 0.896 nan 8.290 nan 0.000 0.461 2 S N -0.070 115.534 115.700 -0.160 0.000 2.489 2 S HA 0.305 4.774 4.470 -0.000 0.000 0.277 2 S C 0.372 174.888 174.600 -0.140 0.000 1.230 2 S CA -0.399 57.757 58.200 -0.073 0.000 1.053 2 S CB 0.071 63.258 63.200 -0.022 0.000 0.955 2 S HN 0.422 nan 8.310 nan 0.000 0.488 3 F N 2.537 122.601 119.950 0.190 0.000 2.746 3 F HA 0.276 4.803 4.527 -0.001 0.000 0.297 3 F C 1.659 177.644 175.800 0.309 0.000 1.113 3 F CA -0.131 58.036 58.000 0.279 0.000 1.367 3 F CB -0.045 39.193 39.000 0.396 0.000 1.111 3 F HN 0.404 nan 8.300 nan 0.000 0.590 4 S N 0.196 116.082 115.700 0.310 0.000 2.566 4 S HA 0.442 4.911 4.470 -0.000 0.000 0.280 4 S C 0.578 175.282 174.600 0.173 0.000 1.343 4 S CA 0.631 58.958 58.200 0.213 0.000 1.036 4 S CB 0.279 63.530 63.200 0.084 0.000 0.866 4 S HN 0.605 nan 8.310 nan 0.000 0.526 5 G N 1.469 110.332 108.800 0.106 0.000 2.353 5 G HA2 0.164 4.124 3.960 -0.000 0.000 0.424 5 G HA3 0.164 4.124 3.960 -0.000 0.000 0.424 5 G C -1.966 172.850 174.900 -0.140 0.000 1.320 5 G CA -1.067 43.962 45.100 -0.118 0.000 0.995 5 G HN 0.583 nan 8.290 nan 0.000 0.580 6 K N -0.125 120.072 120.400 -0.339 0.000 2.292 6 K HA 0.675 4.994 4.320 -0.000 0.000 0.257 6 K C -1.420 174.951 176.600 -0.382 0.000 0.940 6 K CA -0.594 55.593 56.287 -0.167 0.000 0.811 6 K CB 1.761 34.216 32.500 -0.074 0.000 1.120 6 K HN 0.455 nan 8.250 nan 0.000 0.428 7 Y N 0.665 120.981 120.300 0.026 0.000 2.485 7 Y HA 0.317 4.867 4.550 -0.001 0.000 0.345 7 Y C -0.193 175.710 175.900 0.005 0.000 0.998 7 Y CA -1.025 57.083 58.100 0.013 0.000 1.059 7 Y CB 1.963 40.429 38.460 0.010 0.000 1.234 7 Y HN 0.373 nan 8.280 nan 0.000 0.461 8 Q N 2.448 122.333 119.800 0.142 0.000 2.325 8 Q HA 0.401 4.741 4.340 -0.000 0.000 0.262 8 Q C -1.578 174.462 176.000 0.066 0.000 0.968 8 Q CA -0.859 54.990 55.803 0.076 0.000 0.877 8 Q CB 1.299 30.059 28.738 0.037 0.000 1.253 8 Q HN 0.704 nan 8.270 nan 0.000 0.448 9 L N 4.151 125.399 121.223 0.043 0.000 2.462 9 L HA 0.096 4.435 4.340 -0.000 0.000 0.272 9 L C 0.229 177.102 176.870 0.005 0.000 1.166 9 L CA 1.307 56.156 54.840 0.014 0.000 0.880 9 L CB 0.513 42.571 42.059 -0.001 0.000 1.142 9 L HN 0.904 nan 8.230 nan 0.000 0.473 10 Q N 1.902 121.703 119.800 0.001 0.000 2.404 10 Q HA 0.220 4.559 4.340 -0.000 0.000 0.262 10 Q C -0.071 175.925 176.000 -0.007 0.000 0.846 10 Q CA 0.087 55.889 55.803 -0.001 0.000 0.978 10 Q CB 0.870 29.611 28.738 0.005 0.000 1.156 10 Q HN 0.697 nan 8.270 nan 0.000 0.548 11 S N 0.488 116.180 115.700 -0.013 0.000 2.521 11 S HA 0.458 4.928 4.470 -0.000 0.000 0.295 11 S C -1.507 173.082 174.600 -0.018 0.000 1.098 11 S CA -0.460 57.732 58.200 -0.013 0.000 0.999 11 S CB 1.638 64.829 63.200 -0.015 0.000 1.034 11 S HN 0.188 nan 8.310 nan 0.000 0.483 12 Q N 2.761 122.567 119.800 0.009 0.000 2.284 12 Q HA 0.456 4.796 4.340 -0.000 0.000 0.269 12 Q C -1.825 174.241 176.000 0.110 0.000 1.026 12 Q CA -0.470 55.363 55.803 0.049 0.000 0.831 12 Q CB 1.650 30.437 28.738 0.081 0.000 1.322 12 Q HN 0.743 nan 8.270 nan 0.000 0.419 13 E N 2.850 123.142 120.200 0.152 0.000 2.234 13 E HA 0.307 4.657 4.350 -0.000 0.000 0.266 13 E C -0.971 175.825 176.600 0.327 0.000 0.877 13 E CA -0.479 56.030 56.400 0.182 0.000 0.758 13 E CB 1.092 30.851 29.700 0.099 0.000 1.170 13 E HN 0.913 nan 8.360 nan 0.000 0.415 14 N N 2.176 121.031 118.700 0.259 0.000 2.780 14 N HA -0.254 4.486 4.740 -0.000 0.000 0.248 14 N C 0.284 175.883 175.510 0.148 0.000 1.102 14 N CA 0.486 53.667 53.050 0.218 0.000 0.697 14 N CB -1.109 37.501 38.487 0.205 0.000 1.028 14 N HN 0.488 nan 8.380 nan 0.000 0.554 15 F N 0.922 120.898 119.950 0.044 0.000 2.134 15 F HA -0.099 4.428 4.527 -0.001 0.000 0.299 15 F C 2.110 177.806 175.800 -0.174 0.000 1.097 15 F CA 1.709 59.594 58.000 -0.192 0.000 1.264 15 F CB 0.068 39.099 39.000 0.052 0.000 1.001 15 F HN 0.168 nan 8.300 nan 0.000 0.479 16 E N 0.358 120.588 120.200 0.049 0.000 2.051 16 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 16 E C 2.408 178.936 176.600 -0.118 0.000 0.991 16 E CA 1.100 57.483 56.400 -0.027 0.000 0.799 16 E CB -0.457 29.293 29.700 0.083 0.000 0.748 16 E HN 0.512 nan 8.360 nan 0.000 0.449 17 A N 0.941 123.720 122.820 -0.068 0.000 1.858 17 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 17 A C 2.019 179.513 177.584 -0.150 0.000 1.190 17 A CA 1.229 53.222 52.037 -0.073 0.000 0.617 17 A CB -0.874 18.122 19.000 -0.007 0.000 0.827 17 A HN 0.315 nan 8.150 nan 0.000 0.443 18 F N -0.417 119.330 119.950 -0.339 0.000 2.134 18 F HA -0.200 4.326 4.527 -0.000 0.000 0.299 18 F C 2.225 177.746 175.800 -0.465 0.000 1.097 18 F CA 1.951 59.690 58.000 -0.435 0.000 1.264 18 F CB -0.106 38.440 39.000 -0.756 0.000 1.001 18 F HN 0.104 nan 8.300 nan 0.000 0.479 19 M N 0.262 119.592 119.600 -0.449 0.000 2.229 19 M HA -0.159 4.321 4.480 -0.000 0.000 0.264 19 M C 1.953 178.066 176.300 -0.311 0.000 1.063 19 M CA 1.375 56.412 55.300 -0.437 0.000 1.114 19 M CB -1.025 31.214 32.600 -0.601 0.000 1.387 19 M HN 0.061 nan 8.290 nan 0.000 0.420 20 K N -0.318 119.923 120.400 -0.265 0.000 1.984 20 K HA -0.010 4.310 4.320 -0.000 0.000 0.209 20 K C 2.051 178.519 176.600 -0.219 0.000 1.046 20 K CA 1.425 57.597 56.287 -0.192 0.000 0.934 20 K CB -0.507 31.908 32.500 -0.142 0.000 0.717 20 K HN 0.284 nan 8.250 nan 0.000 0.438 21 A N 2.316 124.972 122.820 -0.273 0.000 1.940 21 A HA -0.213 4.107 4.320 -0.000 0.000 0.221 21 A C 2.116 179.513 177.584 -0.312 0.000 1.190 21 A CA 2.210 54.069 52.037 -0.296 0.000 0.647 21 A CB -1.003 17.766 19.000 -0.384 0.000 0.821 21 A HN 0.547 nan 8.150 nan 0.000 0.457 22 I N -4.517 115.817 120.570 -0.393 0.000 3.684 22 I HA 0.479 4.648 4.170 -0.000 0.000 0.304 22 I C 1.164 177.177 176.117 -0.174 0.000 1.278 22 I CA 0.658 61.780 61.300 -0.297 0.000 1.272 22 I CB -0.263 37.532 38.000 -0.341 0.000 1.029 22 I HN 0.451 nan 8.210 nan 0.000 0.458 23 G N 1.822 110.524 108.800 -0.163 0.000 2.132 23 G HA2 -0.202 3.757 3.960 -0.000 0.000 0.228 23 G HA3 -0.202 3.757 3.960 -0.000 0.000 0.228 23 G C -0.026 174.821 174.900 -0.087 0.000 1.000 23 G CA -0.123 44.912 45.100 -0.107 0.000 0.693 23 G HN 0.372 nan 8.290 nan 0.000 0.515 24 L N 0.832 121.989 121.223 -0.110 0.000 2.410 24 L HA 0.285 4.625 4.340 -0.000 0.000 0.273 24 L C -1.093 175.741 176.870 -0.059 0.000 1.152 24 L CA -0.972 53.821 54.840 -0.078 0.000 0.855 24 L CB 0.631 42.626 42.059 -0.108 0.000 1.129 24 L HN -0.024 nan 8.230 nan 0.000 0.463 25 P HA -0.025 nan 4.420 nan 0.000 0.271 25 P C 0.452 177.745 177.300 -0.011 0.000 1.233 25 P CA -0.119 62.971 63.100 -0.018 0.000 0.795 25 P CB 0.616 32.314 31.700 -0.003 0.000 0.936 26 E N 0.525 120.722 120.200 -0.005 0.000 2.122 26 E HA -0.144 4.205 4.350 -0.000 0.000 0.190 26 E C 1.624 178.239 176.600 0.024 0.000 0.977 26 E CA 0.693 57.097 56.400 0.007 0.000 0.820 26 E CB -0.143 29.559 29.700 0.003 0.000 0.770 26 E HN 0.471 nan 8.360 nan 0.000 0.462 27 E N 1.441 121.653 120.200 0.020 0.000 2.119 27 E HA -0.230 4.120 4.350 -0.000 0.000 0.221 27 E C 2.026 178.650 176.600 0.040 0.000 1.062 27 E CA 1.634 58.049 56.400 0.025 0.000 0.894 27 E CB -0.510 29.202 29.700 0.020 0.000 0.785 27 E HN 0.203 nan 8.360 nan 0.000 0.472 28 L N -0.254 120.998 121.223 0.047 0.000 2.156 28 L HA -0.046 4.293 4.340 -0.000 0.000 0.208 28 L C 2.556 179.499 176.870 0.123 0.000 1.095 28 L CA 0.728 55.612 54.840 0.075 0.000 0.770 28 L CB -0.305 41.794 42.059 0.066 0.000 0.914 28 L HN 0.220 nan 8.230 nan 0.000 0.439 29 I N -0.720 119.914 120.570 0.107 0.000 2.315 29 I HA -0.225 3.945 4.170 -0.000 0.000 0.248 29 I C 2.505 178.748 176.117 0.211 0.000 1.117 29 I CA 0.875 62.286 61.300 0.185 0.000 1.404 29 I CB -0.247 37.801 38.000 0.080 0.000 1.071 29 I HN 0.346 nan 8.210 nan 0.000 0.419 30 Q N 0.690 120.559 119.800 0.115 0.000 2.187 30 Q HA -0.115 4.224 4.340 -0.000 0.000 0.199 30 Q C 2.095 178.134 176.000 0.066 0.000 0.957 30 Q CA 1.028 56.881 55.803 0.084 0.000 0.857 30 Q CB -0.241 28.529 28.738 0.053 0.000 0.929 30 Q HN 0.451 nan 8.270 nan 0.000 0.453 31 K N -0.125 120.317 120.400 0.070 0.000 2.032 31 K HA -0.103 4.217 4.320 -0.000 0.000 0.209 31 K C 1.688 178.314 176.600 0.043 0.000 1.048 31 K CA 1.450 57.769 56.287 0.053 0.000 0.927 31 K CB -0.143 32.391 32.500 0.057 0.000 0.712 31 K HN 0.267 nan 8.250 nan 0.000 0.441 32 G N 0.281 109.129 108.800 0.080 0.000 3.126 32 G HA2 -0.048 3.911 3.960 -0.000 0.000 0.224 32 G HA3 -0.048 3.911 3.960 -0.000 0.000 0.224 32 G C 0.983 175.752 174.900 -0.218 0.000 1.142 32 G CA -0.220 44.888 45.100 0.012 0.000 0.759 32 G HN 0.206 nan 8.290 nan 0.000 0.550 33 K N 0.778 121.109 120.400 -0.115 0.000 1.990 33 K HA -0.204 4.115 4.320 -0.000 0.000 0.225 33 K C 0.787 177.158 176.600 -0.382 0.000 1.053 33 K CA 2.102 58.243 56.287 -0.243 0.000 0.982 33 K CB -0.180 32.333 32.500 0.022 0.000 0.734 33 K HN 0.149 nan 8.250 nan 0.000 0.448 34 D N 0.071 120.361 120.400 -0.184 0.000 2.460 34 D HA 0.208 4.848 4.640 -0.000 0.000 0.229 34 D C -0.572 175.649 176.300 -0.131 0.000 1.170 34 D CA 0.018 53.929 54.000 -0.147 0.000 0.827 34 D CB 0.087 40.845 40.800 -0.070 0.000 0.973 34 D HN 0.176 nan 8.370 nan 0.000 0.496 35 I N 0.823 121.292 120.570 -0.169 0.000 2.441 35 I HA 0.168 4.338 4.170 -0.000 0.000 0.287 35 I C 0.241 176.297 176.117 -0.101 0.000 1.049 35 I CA -0.265 60.972 61.300 -0.106 0.000 1.381 35 I CB 0.977 38.928 38.000 -0.081 0.000 1.409 35 I HN -0.302 nan 8.210 nan 0.000 0.523 36 K N 4.579 124.946 120.400 -0.055 0.000 2.575 36 K HA 0.441 4.761 4.320 -0.000 0.000 0.236 36 K C -0.005 176.587 176.600 -0.012 0.000 0.976 36 K CA -0.178 56.088 56.287 -0.035 0.000 0.985 36 K CB 1.675 34.158 32.500 -0.027 0.000 1.198 36 K HN 0.720 nan 8.250 nan 0.000 0.464 37 G N 0.426 109.226 108.800 -0.001 0.000 2.736 37 G HA2 0.575 4.535 3.960 -0.000 0.000 0.229 37 G HA3 0.575 4.535 3.960 -0.000 0.000 0.229 37 G C -1.012 173.907 174.900 0.032 0.000 1.380 37 G CA -0.509 44.602 45.100 0.017 0.000 1.040 37 G HN 0.286 nan 8.290 nan 0.000 0.568 38 V N -0.224 119.717 119.914 0.046 0.000 2.656 38 V HA 0.617 4.737 4.120 -0.000 0.000 0.307 38 V C -0.206 175.939 176.094 0.086 0.000 1.051 38 V CA -0.574 61.766 62.300 0.066 0.000 0.893 38 V CB 1.714 33.569 31.823 0.053 0.000 0.999 38 V HN 0.675 nan 8.190 nan 0.000 0.426 39 S N 2.600 118.373 115.700 0.122 0.000 2.621 39 S HA 0.691 5.161 4.470 -0.000 0.000 0.302 39 S C -0.753 173.974 174.600 0.213 0.000 1.093 39 S CA -0.653 57.629 58.200 0.136 0.000 1.017 39 S CB 1.976 65.222 63.200 0.076 0.000 1.077 39 S HN 0.851 nan 8.310 nan 0.000 0.517 40 E N 1.295 121.624 120.200 0.215 0.000 2.292 40 E HA 0.569 4.919 4.350 -0.000 0.000 0.272 40 E C -1.646 175.139 176.600 0.309 0.000 0.881 40 E CA -0.525 56.025 56.400 0.250 0.000 0.754 40 E CB 1.100 30.898 29.700 0.163 0.000 1.201 40 E HN 0.536 nan 8.360 nan 0.000 0.425 41 I N 3.167 123.954 120.570 0.362 0.000 2.569 41 I HA 0.406 4.576 4.170 -0.000 0.000 0.296 41 I C -0.896 175.389 176.117 0.280 0.000 1.028 41 I CA -1.193 60.350 61.300 0.405 0.000 1.082 41 I CB 2.181 40.473 38.000 0.487 0.000 1.264 41 I HN 0.289 nan 8.210 nan 0.000 0.429 42 V N 5.459 125.497 119.914 0.206 0.000 2.398 42 V HA 0.282 4.402 4.120 -0.000 0.000 0.282 42 V C -0.392 175.659 176.094 -0.071 0.000 1.014 42 V CA -0.516 61.825 62.300 0.068 0.000 0.838 42 V CB 1.436 33.279 31.823 0.033 0.000 1.018 42 V HN 0.751 nan 8.190 nan 0.000 0.432 43 Q N 3.866 123.583 119.800 -0.138 0.000 2.271 43 Q HA 0.493 4.833 4.340 -0.000 0.000 0.258 43 Q C -0.751 175.083 176.000 -0.276 0.000 0.936 43 Q CA -0.438 55.093 55.803 -0.453 0.000 0.909 43 Q CB 1.334 29.812 28.738 -0.433 0.000 1.253 43 Q HN 0.748 nan 8.270 nan 0.000 0.440 44 N N 3.160 121.682 118.700 -0.298 0.000 2.844 44 N HA 0.326 5.066 4.740 -0.000 0.000 0.268 44 N C -0.139 175.309 175.510 -0.103 0.000 1.574 44 N CA 0.620 53.601 53.050 -0.115 0.000 0.838 44 N CB 1.420 39.888 38.487 -0.032 0.000 1.177 44 N HN 0.975 nan 8.380 nan 0.000 0.495 45 G N 1.253 109.967 108.800 -0.144 0.000 2.557 45 G HA2 -0.420 3.540 3.960 -0.000 0.000 0.292 45 G HA3 -0.420 3.540 3.960 -0.000 0.000 0.292 45 G C 0.941 175.735 174.900 -0.178 0.000 1.162 45 G CA 0.408 45.444 45.100 -0.106 0.000 0.964 45 G HN 0.432 nan 8.290 nan 0.000 0.541 46 K N 0.755 121.010 120.400 -0.242 0.000 2.155 46 K HA 0.026 4.345 4.320 -0.000 0.000 0.203 46 K C 0.746 177.142 176.600 -0.340 0.000 1.052 46 K CA 1.045 57.182 56.287 -0.249 0.000 0.948 46 K CB -0.145 32.116 32.500 -0.399 0.000 0.728 46 K HN 0.693 nan 8.250 nan 0.000 0.448 47 H N -1.045 117.923 119.070 -0.169 0.000 2.646 47 H HA 0.192 4.747 4.556 -0.001 0.000 0.325 47 H C -0.941 174.051 175.328 -0.561 0.000 1.075 47 H CA -0.190 55.710 56.048 -0.246 0.000 1.421 47 H CB 0.428 30.079 29.762 -0.184 0.000 1.461 47 H HN -0.113 nan 8.280 nan 0.000 0.525 48 F N 1.699 121.341 119.950 -0.513 0.000 2.540 48 F HA 0.382 4.909 4.527 -0.000 0.000 0.317 48 F C 0.031 175.525 175.800 -0.511 0.000 1.104 48 F CA -0.897 56.730 58.000 -0.620 0.000 0.913 48 F CB 1.867 40.115 39.000 -1.252 0.000 1.170 48 F HN 0.371 nan 8.300 nan 0.000 0.450 49 K N 4.756 125.095 120.400 -0.103 0.000 2.541 49 K HA 0.569 4.889 4.320 -0.000 0.000 0.250 49 K C -2.092 174.564 176.600 0.094 0.000 0.950 49 K CA -0.443 55.784 56.287 -0.099 0.000 0.805 49 K CB 1.533 34.005 32.500 -0.046 0.000 1.166 49 K HN 0.545 nan 8.250 nan 0.000 0.430 50 F N -0.709 119.323 119.950 0.136 0.000 2.631 50 F HA 0.518 5.045 4.527 -0.001 0.000 0.308 50 F C -1.201 174.670 175.800 0.119 0.000 1.097 50 F CA -1.023 57.064 58.000 0.146 0.000 0.952 50 F CB 1.464 40.579 39.000 0.191 0.000 1.307 50 F HN 0.140 nan 8.300 nan 0.000 0.450 51 T N 4.790 119.616 114.554 0.453 0.000 2.786 51 T HA 0.668 5.018 4.350 -0.000 0.000 0.283 51 T C -0.536 174.302 174.700 0.231 0.000 0.992 51 T CA -0.413 61.870 62.100 0.304 0.000 0.954 51 T CB 1.019 70.000 68.868 0.188 0.000 0.934 51 T HN 0.499 nan 8.240 nan 0.000 0.440 52 I N 3.436 124.129 120.570 0.205 0.000 2.404 52 I HA 0.358 4.528 4.170 -0.000 0.000 0.293 52 I C 0.833 177.018 176.117 0.114 0.000 0.992 52 I CA -0.836 60.529 61.300 0.108 0.000 1.149 52 I CB 1.453 39.494 38.000 0.068 0.000 1.315 52 I HN 0.651 nan 8.210 nan 0.000 0.446 53 T N 2.639 117.249 114.554 0.093 0.000 2.733 53 T HA 0.736 5.086 4.350 -0.000 0.000 0.294 53 T C -0.191 174.573 174.700 0.107 0.000 0.956 53 T CA -0.609 61.547 62.100 0.093 0.000 0.987 53 T CB 0.996 69.906 68.868 0.071 0.000 0.920 53 T HN 0.746 nan 8.240 nan 0.000 0.470 54 A N 3.843 126.749 122.820 0.144 0.000 2.293 54 A HA 0.827 5.147 4.320 -0.000 0.000 0.312 54 A C 1.185 178.920 177.584 0.251 0.000 1.309 54 A CA 0.015 52.184 52.037 0.220 0.000 0.839 54 A CB -0.135 19.012 19.000 0.245 0.000 1.155 54 A HN 2.078 nan 8.150 nan 0.000 0.501 55 G N 2.146 111.076 108.800 0.217 0.000 2.543 55 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.286 55 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.286 55 G C 1.044 175.998 174.900 0.091 0.000 1.153 55 G CA 0.914 46.113 45.100 0.166 0.000 0.968 55 G HN 1.927 nan 8.290 nan 0.000 0.544 56 S N 0.321 116.090 115.700 0.114 0.000 2.572 56 S HA 0.509 4.979 4.470 -0.000 0.000 0.228 56 S C 0.474 175.121 174.600 0.080 0.000 0.963 56 S CA 0.693 58.939 58.200 0.076 0.000 0.939 56 S CB 0.656 63.897 63.200 0.067 0.000 0.804 56 S HN 0.629 nan 8.310 nan 0.000 0.480 57 K N 1.295 121.756 120.400 0.102 0.000 2.207 57 K HA 0.619 4.938 4.320 -0.000 0.000 0.255 57 K C -1.492 175.167 176.600 0.098 0.000 0.941 57 K CA -0.634 55.710 56.287 0.095 0.000 0.825 57 K CB 2.174 34.738 32.500 0.106 0.000 1.119 57 K HN -0.016 nan 8.250 nan 0.000 0.430 58 V N 5.338 125.304 119.914 0.087 0.000 2.350 58 V HA 0.384 4.503 4.120 -0.000 0.000 0.285 58 V C -0.384 175.769 176.094 0.098 0.000 1.014 58 V CA -0.698 61.658 62.300 0.093 0.000 0.831 58 V CB 0.965 32.835 31.823 0.079 0.000 1.000 58 V HN 0.616 nan 8.190 nan 0.000 0.433 59 I N 4.530 125.174 120.570 0.122 0.000 2.354 59 I HA 0.441 4.611 4.170 -0.000 0.000 0.292 59 I C 0.147 176.358 176.117 0.158 0.000 0.989 59 I CA -0.320 61.056 61.300 0.126 0.000 1.188 59 I CB 1.643 39.726 38.000 0.139 0.000 1.342 59 I HN 0.534 nan 8.210 nan 0.000 0.457 60 Q N 5.262 125.130 119.800 0.114 0.000 2.235 60 Q HA 0.517 4.857 4.340 -0.000 0.000 0.256 60 Q C -0.989 175.036 176.000 0.042 0.000 0.951 60 Q CA -0.777 55.086 55.803 0.101 0.000 0.890 60 Q CB 2.041 30.814 28.738 0.059 0.000 1.279 60 Q HN 0.561 nan 8.270 nan 0.000 0.444 61 N N 1.130 119.793 118.700 -0.061 0.000 2.708 61 N HA 0.403 5.143 4.740 -0.000 0.000 0.257 61 N C -1.516 173.816 175.510 -0.297 0.000 1.373 61 N CA -0.556 52.370 53.050 -0.207 0.000 0.843 61 N CB 2.235 40.522 38.487 -0.334 0.000 1.503 61 N HN 0.480 nan 8.380 nan 0.000 0.504 62 E N 0.264 120.360 120.200 -0.172 0.000 2.366 62 E HA 0.603 4.953 4.350 -0.000 0.000 0.278 62 E C -1.586 175.045 176.600 0.052 0.000 0.923 62 E CA -0.671 55.654 56.400 -0.124 0.000 0.761 62 E CB 2.555 32.210 29.700 -0.076 0.000 1.231 62 E HN 0.481 nan 8.360 nan 0.000 0.443 63 F N -1.745 118.165 119.950 -0.065 0.000 2.725 63 F HA 0.486 5.013 4.527 -0.000 0.000 0.309 63 F C -1.454 174.410 175.800 0.106 0.000 1.132 63 F CA -0.736 57.258 58.000 -0.011 0.000 0.957 63 F CB 1.216 40.167 39.000 -0.081 0.000 1.286 63 F HN 0.155 nan 8.300 nan 0.000 0.440 64 T N 2.810 117.503 114.554 0.232 0.000 2.794 64 T HA 0.543 4.893 4.350 -0.000 0.000 0.280 64 T C -0.438 174.415 174.700 0.255 0.000 0.987 64 T CA -0.605 61.587 62.100 0.153 0.000 0.993 64 T CB 1.730 70.684 68.868 0.143 0.000 0.939 64 T HN 0.648 nan 8.240 nan 0.000 0.449 65 V N 3.351 123.392 119.914 0.212 0.000 2.694 65 V HA 0.313 4.433 4.120 -0.000 0.000 0.306 65 V C 1.687 177.837 176.094 0.095 0.000 1.054 65 V CA 1.561 63.976 62.300 0.192 0.000 1.161 65 V CB 0.396 32.309 31.823 0.149 0.000 0.916 65 V HN 1.260 nan 8.190 nan 0.000 0.490 66 G N 3.454 112.288 108.800 0.057 0.000 2.220 66 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.269 66 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.269 66 G C 0.242 175.170 174.900 0.046 0.000 0.977 66 G CA 0.601 45.717 45.100 0.028 0.000 0.634 66 G HN 0.815 nan 8.290 nan 0.000 0.539 67 E N 0.400 120.644 120.200 0.073 0.000 2.212 67 E HA 0.519 4.869 4.350 -0.000 0.000 0.270 67 E C -0.362 176.273 176.600 0.058 0.000 0.956 67 E CA -0.783 55.658 56.400 0.068 0.000 0.825 67 E CB 0.786 30.538 29.700 0.087 0.000 1.167 67 E HN 0.236 nan 8.360 nan 0.000 0.400 68 E N 2.495 122.719 120.200 0.040 0.000 2.180 68 E HA 0.188 4.537 4.350 -0.000 0.000 0.283 68 E C -1.222 175.393 176.600 0.026 0.000 1.061 68 E CA -0.389 56.024 56.400 0.021 0.000 0.861 68 E CB 0.413 30.121 29.700 0.013 0.000 1.056 68 E HN 0.440 nan 8.360 nan 0.000 0.407 69 C N 3.100 122.410 119.300 0.016 0.000 2.719 69 C HA 0.372 4.831 4.460 -0.000 0.000 0.327 69 C C 0.027 175.000 174.990 -0.029 0.000 1.238 69 C CA -0.860 58.170 59.018 0.020 0.000 1.727 69 C CB 1.415 29.206 27.740 0.085 0.000 2.256 69 C HN 0.750 nan 8.230 nan 0.000 0.489 70 E N 1.403 121.585 120.200 -0.030 0.000 2.081 70 E HA 0.487 4.837 4.350 -0.000 0.000 0.281 70 E C -1.315 175.234 176.600 -0.086 0.000 0.986 70 E CA -0.159 56.205 56.400 -0.060 0.000 0.796 70 E CB 0.414 30.092 29.700 -0.037 0.000 1.085 70 E HN 0.520 nan 8.360 nan 0.000 0.398 71 L N 4.376 125.507 121.223 -0.153 0.000 2.295 71 L HA 0.324 4.663 4.340 -0.000 0.000 0.285 71 L C 0.164 176.939 176.870 -0.158 0.000 1.035 71 L CA -0.699 54.032 54.840 -0.182 0.000 0.806 71 L CB 1.576 43.441 42.059 -0.322 0.000 1.214 71 L HN 0.660 nan 8.230 nan 0.000 0.426 72 E N 2.571 122.720 120.200 -0.086 0.000 2.194 72 E HA 0.212 4.562 4.350 -0.000 0.000 0.284 72 E C -0.126 176.456 176.600 -0.030 0.000 1.035 72 E CA -0.620 55.754 56.400 -0.044 0.000 0.836 72 E CB 1.129 30.827 29.700 -0.004 0.000 1.070 72 E HN 0.646 nan 8.360 nan 0.000 0.401 73 T N 1.528 116.068 114.554 -0.023 0.000 2.771 73 T HA 0.142 4.492 4.350 -0.000 0.000 0.290 73 T C 1.369 176.125 174.700 0.095 0.000 1.005 73 T CA -0.564 61.561 62.100 0.042 0.000 0.944 73 T CB 0.627 69.547 68.868 0.087 0.000 1.147 73 T HN 0.634 nan 8.240 nan 0.000 0.534 74 M N 0.696 120.386 119.600 0.150 0.000 2.686 74 M HA 0.050 4.530 4.480 -0.000 0.000 0.246 74 M C 1.890 178.246 176.300 0.093 0.000 1.096 74 M CA 1.025 56.410 55.300 0.142 0.000 1.076 74 M CB -0.726 31.991 32.600 0.194 0.000 1.504 74 M HN 0.915 nan 8.290 nan 0.000 0.524 75 T N -3.962 110.636 114.554 0.074 0.000 3.054 75 T HA 0.433 4.783 4.350 -0.000 0.000 0.255 75 T C 1.399 176.119 174.700 0.034 0.000 1.035 75 T CA 0.554 62.678 62.100 0.040 0.000 0.941 75 T CB 0.574 69.456 68.868 0.023 0.000 1.026 75 T HN 0.549 nan 8.240 nan 0.000 0.533 76 G N 1.239 110.063 108.800 0.040 0.000 2.195 76 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.246 76 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.246 76 G C -0.158 174.752 174.900 0.018 0.000 0.984 76 G CA 0.126 45.243 45.100 0.029 0.000 0.633 76 G HN 0.834 nan 8.290 nan 0.000 0.525 77 E N 0.856 121.068 120.200 0.019 0.000 2.338 77 E HA 0.509 4.859 4.350 -0.000 0.000 0.272 77 E C -0.028 176.567 176.600 -0.008 0.000 1.029 77 E CA -0.430 55.976 56.400 0.010 0.000 0.872 77 E CB 0.345 30.058 29.700 0.022 0.000 1.015 77 E HN 0.239 nan 8.360 nan 0.000 0.417 78 K N 3.767 124.156 120.400 -0.018 0.000 2.281 78 K HA 0.232 4.552 4.320 -0.000 0.000 0.272 78 K C -0.580 175.988 176.600 -0.054 0.000 1.048 78 K CA -0.617 55.644 56.287 -0.043 0.000 0.898 78 K CB 1.345 33.826 32.500 -0.031 0.000 1.128 78 K HN 0.410 nan 8.250 nan 0.000 0.460 79 V N 0.219 120.070 119.914 -0.105 0.000 3.096 79 V HA 0.600 4.720 4.120 -0.000 0.000 0.319 79 V C -0.977 175.041 176.094 -0.127 0.000 1.103 79 V CA -0.913 61.325 62.300 -0.102 0.000 1.016 79 V CB 1.768 33.520 31.823 -0.118 0.000 1.090 79 V HN 0.543 nan 8.190 nan 0.000 0.449 80 K N 1.498 121.852 120.400 -0.077 0.000 2.324 80 K HA 0.765 5.085 4.320 -0.000 0.000 0.253 80 K C -0.642 175.929 176.600 -0.048 0.000 0.932 80 K CA -0.301 55.947 56.287 -0.066 0.000 0.799 80 K CB 1.879 34.362 32.500 -0.029 0.000 1.154 80 K HN 0.998 nan 8.250 nan 0.000 0.425 81 T N -0.202 114.313 114.554 -0.065 0.000 2.718 81 T HA 0.350 4.700 4.350 -0.000 0.000 0.306 81 T C -1.730 172.939 174.700 -0.053 0.000 1.485 81 T CA -0.548 61.535 62.100 -0.028 0.000 0.997 81 T CB 1.583 70.462 68.868 0.017 0.000 1.504 81 T HN 0.192 nan 8.240 nan 0.000 0.497 82 V N 2.518 122.408 119.914 -0.040 0.000 2.417 82 V HA 0.592 4.711 4.120 -0.000 0.000 0.291 82 V C -0.090 175.944 176.094 -0.100 0.000 1.024 82 V CA -0.643 61.626 62.300 -0.052 0.000 0.861 82 V CB 1.592 33.403 31.823 -0.021 0.000 0.985 82 V HN 0.749 nan 8.190 nan 0.000 0.436 83 V N 4.833 124.644 119.914 -0.171 0.000 2.407 83 V HA 0.456 4.575 4.120 -0.000 0.000 0.278 83 V C -0.038 175.975 176.094 -0.135 0.000 1.037 83 V CA -0.325 61.814 62.300 -0.270 0.000 0.900 83 V CB 1.542 32.943 31.823 -0.702 0.000 0.983 83 V HN 0.933 nan 8.190 nan 0.000 0.459 84 Q N 2.935 122.656 119.800 -0.133 0.000 2.351 84 Q HA 0.690 5.029 4.340 -0.000 0.000 0.273 84 Q C -1.200 174.729 176.000 -0.118 0.000 1.077 84 Q CA -0.628 55.113 55.803 -0.104 0.000 0.843 84 Q CB 2.013 30.697 28.738 -0.090 0.000 1.367 84 Q HN 0.660 nan 8.270 nan 0.000 0.449 85 L N 1.176 122.329 121.223 -0.117 0.000 2.309 85 L HA 0.545 4.885 4.340 -0.000 0.000 0.282 85 L C -1.196 175.631 176.870 -0.073 0.000 1.036 85 L CA 0.225 55.014 54.840 -0.085 0.000 0.806 85 L CB 1.470 43.496 42.059 -0.054 0.000 1.220 85 L HN 0.645 nan 8.230 nan 0.000 0.429 86 E N 4.097 124.284 120.200 -0.022 0.000 2.191 86 E HA 0.561 4.911 4.350 -0.000 0.000 0.263 86 E C 0.280 176.904 176.600 0.039 0.000 0.881 86 E CA -0.077 56.319 56.400 -0.005 0.000 0.757 86 E CB 1.458 31.151 29.700 -0.013 0.000 1.147 86 E HN 1.008 nan 8.360 nan 0.000 0.414 87 G N 4.385 113.212 108.800 0.045 0.000 2.536 87 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.280 87 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.280 87 G C 0.251 175.209 174.900 0.097 0.000 1.152 87 G CA 0.620 45.761 45.100 0.069 0.000 0.970 87 G HN 0.733 nan 8.290 nan 0.000 0.549 88 D N -0.165 120.297 120.400 0.103 0.000 2.539 88 D HA 0.212 4.851 4.640 -0.000 0.000 0.232 88 D C 0.833 177.216 176.300 0.139 0.000 1.256 88 D CA 0.853 54.928 54.000 0.125 0.000 0.810 88 D CB -0.408 40.446 40.800 0.090 0.000 1.090 88 D HN 0.742 nan 8.370 nan 0.000 0.519 89 N N 0.002 118.804 118.700 0.171 0.000 2.301 89 N HA 0.160 4.899 4.740 -0.000 0.000 0.247 89 N C -0.649 175.091 175.510 0.382 0.000 1.347 89 N CA -0.337 52.854 53.050 0.234 0.000 0.844 89 N CB 0.401 38.924 38.487 0.060 0.000 1.332 89 N HN -0.057 nan 8.380 nan 0.000 0.494 90 K N 0.803 121.372 120.400 0.282 0.000 2.471 90 K HA 0.466 4.786 4.320 -0.000 0.000 0.252 90 K C -1.284 175.301 176.600 -0.026 0.000 0.938 90 K CA -0.438 55.913 56.287 0.108 0.000 0.796 90 K CB 2.321 34.845 32.500 0.041 0.000 1.161 90 K HN 0.023 nan 8.250 nan 0.000 0.425 91 L N 3.785 124.898 121.223 -0.183 0.000 2.294 91 L HA 0.499 4.838 4.340 -0.000 0.000 0.283 91 L C -0.852 175.890 176.870 -0.213 0.000 1.015 91 L CA -1.068 53.598 54.840 -0.290 0.000 0.831 91 L CB 1.576 43.317 42.059 -0.530 0.000 1.217 91 L HN 0.259 nan 8.230 nan 0.000 0.420 92 V N 2.382 122.195 119.914 -0.167 0.000 2.540 92 V HA 0.653 4.773 4.120 -0.000 0.000 0.302 92 V C -0.125 175.896 176.094 -0.122 0.000 1.035 92 V CA -0.288 61.935 62.300 -0.128 0.000 0.873 92 V CB 2.209 33.979 31.823 -0.088 0.000 0.992 92 V HN 0.769 nan 8.190 nan 0.000 0.428 93 T N 2.825 117.325 114.554 -0.090 0.000 2.889 93 T HA 0.598 4.948 4.350 -0.000 0.000 0.315 93 T C -0.982 173.721 174.700 0.006 0.000 1.291 93 T CA -0.216 61.859 62.100 -0.040 0.000 1.028 93 T CB 1.938 70.782 68.868 -0.041 0.000 1.235 93 T HN 0.683 nan 8.240 nan 0.000 0.491 94 T N 3.957 118.530 114.554 0.031 0.000 2.848 94 T HA 0.779 5.128 4.350 -0.000 0.000 0.285 94 T C -1.376 173.375 174.700 0.085 0.000 0.995 94 T CA -0.535 61.547 62.100 -0.030 0.000 0.970 94 T CB 0.467 69.307 68.868 -0.046 0.000 0.976 94 T HN 0.562 nan 8.240 nan 0.000 0.441 95 F N -0.308 119.630 119.950 -0.020 0.000 2.654 95 F HA 0.584 5.110 4.527 -0.000 0.000 0.314 95 F C 0.007 175.805 175.800 -0.003 0.000 1.116 95 F CA -1.500 56.490 58.000 -0.017 0.000 1.017 95 F CB 1.141 40.128 39.000 -0.023 0.000 1.285 95 F HN 0.475 nan 8.300 nan 0.000 0.448 96 K N 3.071 123.536 120.400 0.108 0.000 3.016 96 K HA -0.302 4.018 4.320 -0.000 0.000 0.262 96 K C 0.190 176.731 176.600 -0.098 0.000 1.043 96 K CA 1.153 57.460 56.287 0.034 0.000 0.761 96 K CB -1.241 31.344 32.500 0.143 0.000 1.230 96 K HN 0.914 nan 8.250 nan 0.000 0.485 97 N N -1.544 117.085 118.700 -0.119 0.000 2.984 97 N HA -0.187 4.553 4.740 -0.000 0.000 0.227 97 N C -0.270 175.134 175.510 -0.177 0.000 0.903 97 N CA 1.668 54.643 53.050 -0.125 0.000 0.995 97 N CB -0.665 37.765 38.487 -0.096 0.000 1.065 97 N HN 0.327 nan 8.380 nan 0.000 0.585 98 I N 1.803 122.175 120.570 -0.330 0.000 2.301 98 I HA 0.173 4.343 4.170 -0.000 0.000 0.292 98 I C 0.853 176.753 176.117 -0.361 0.000 1.046 98 I CA -0.303 60.796 61.300 -0.336 0.000 1.282 98 I CB 1.001 38.699 38.000 -0.503 0.000 1.409 98 I HN 0.009 nan 8.210 nan 0.000 0.484 99 K N 4.921 125.216 120.400 -0.174 0.000 2.276 99 K HA 0.301 4.621 4.320 -0.000 0.000 0.285 99 K C -0.304 176.222 176.600 -0.123 0.000 1.062 99 K CA -0.137 56.068 56.287 -0.137 0.000 0.918 99 K CB 0.927 33.379 32.500 -0.080 0.000 1.055 99 K HN 0.617 nan 8.250 nan 0.000 0.477 100 S N 3.605 119.234 115.700 -0.118 0.000 2.451 100 S HA 0.521 4.991 4.470 -0.000 0.000 0.301 100 S C -1.192 173.348 174.600 -0.099 0.000 1.116 100 S CA -0.703 57.442 58.200 -0.092 0.000 1.093 100 S CB 1.032 64.221 63.200 -0.017 0.000 1.017 100 S HN 0.401 nan 8.310 nan 0.000 0.482 101 V N 4.768 124.610 119.914 -0.119 0.000 2.482 101 V HA 0.446 4.566 4.120 -0.000 0.000 0.295 101 V C -0.478 175.529 176.094 -0.144 0.000 1.026 101 V CA -0.755 61.474 62.300 -0.119 0.000 0.856 101 V CB 1.714 33.483 31.823 -0.091 0.000 1.001 101 V HN 0.920 nan 8.190 nan 0.000 0.424 102 T N 4.022 118.479 114.554 -0.162 0.000 2.772 102 T HA 0.536 4.886 4.350 -0.000 0.000 0.288 102 T C -0.453 174.201 174.700 -0.077 0.000 0.994 102 T CA -0.396 61.598 62.100 -0.177 0.000 0.951 102 T CB 1.431 70.130 68.868 -0.281 0.000 0.933 102 T HN 0.819 nan 8.240 nan 0.000 0.447 103 E N 3.349 123.542 120.200 -0.012 0.000 2.210 103 E HA 0.457 4.807 4.350 -0.000 0.000 0.266 103 E C -1.161 175.513 176.600 0.124 0.000 0.883 103 E CA -0.812 55.641 56.400 0.088 0.000 0.761 103 E CB 1.233 30.948 29.700 0.026 0.000 1.156 103 E HN 0.441 nan 8.360 nan 0.000 0.412 104 L N 5.276 126.618 121.223 0.198 0.000 2.264 104 L HA 0.392 4.732 4.340 -0.000 0.000 0.287 104 L C -1.053 175.821 176.870 0.006 0.000 1.039 104 L CA -0.427 54.454 54.840 0.068 0.000 0.829 104 L CB 0.586 42.553 42.059 -0.153 0.000 1.211 104 L HN 0.622 nan 8.230 nan 0.000 0.427 105 N N 4.772 123.481 118.700 0.015 0.000 2.898 105 N HA 0.341 5.081 4.740 -0.000 0.000 0.245 105 N C 0.575 176.090 175.510 0.008 0.000 1.185 105 N CA 0.381 53.435 53.050 0.006 0.000 0.879 105 N CB 1.661 40.153 38.487 0.008 0.000 1.157 105 N HN 0.920 nan 8.380 nan 0.000 0.503 106 G N 2.220 111.017 108.800 -0.005 0.000 2.552 106 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.267 106 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.267 106 G C 0.072 174.986 174.900 0.022 0.000 1.174 106 G CA -0.049 45.051 45.100 0.000 0.000 0.955 106 G HN 0.416 nan 8.290 nan 0.000 0.546 107 D N 0.883 121.303 120.400 0.034 0.000 2.349 107 D HA 0.216 4.856 4.640 -0.000 0.000 0.214 107 D C 0.690 177.061 176.300 0.119 0.000 1.063 107 D CA 0.272 54.307 54.000 0.057 0.000 0.847 107 D CB 0.320 41.130 40.800 0.017 0.000 0.933 107 D HN 0.217 nan 8.370 nan 0.000 0.513 108 I N 1.906 122.531 120.570 0.093 0.000 2.331 108 I HA 0.232 4.402 4.170 -0.000 0.000 0.292 108 I C 0.212 176.376 176.117 0.078 0.000 0.998 108 I CA -0.733 60.620 61.300 0.088 0.000 1.267 108 I CB 1.585 39.609 38.000 0.039 0.000 1.386 108 I HN -0.179 nan 8.210 nan 0.000 0.476 109 I N 5.898 126.500 120.570 0.053 0.000 2.433 109 I HA 0.364 4.534 4.170 -0.000 0.000 0.292 109 I C -0.394 175.665 176.117 -0.096 0.000 1.001 109 I CA -0.174 61.084 61.300 -0.071 0.000 1.119 109 I CB 1.936 39.710 38.000 -0.377 0.000 1.289 109 I HN 0.521 nan 8.210 nan 0.000 0.438 110 T N 6.493 120.991 114.554 -0.093 0.000 2.812 110 T HA 0.345 4.695 4.350 -0.000 0.000 0.282 110 T C -0.199 174.406 174.700 -0.159 0.000 0.990 110 T CA -0.718 61.313 62.100 -0.115 0.000 0.960 110 T CB 1.365 70.186 68.868 -0.078 0.000 0.948 110 T HN 0.494 nan 8.240 nan 0.000 0.438 111 N N 2.309 120.877 118.700 -0.221 0.000 2.399 111 N HA 0.337 5.076 4.740 -0.000 0.000 0.280 111 N C -1.390 173.925 175.510 -0.324 0.000 1.008 111 N CA -0.360 52.529 53.050 -0.267 0.000 0.894 111 N CB 1.651 39.951 38.487 -0.312 0.000 1.273 111 N HN 0.485 nan 8.380 nan 0.000 0.486 112 T N 3.971 118.370 114.554 -0.258 0.000 2.809 112 T HA 0.450 4.799 4.350 -0.000 0.000 0.284 112 T C 0.089 174.660 174.700 -0.215 0.000 0.992 112 T CA -0.456 61.494 62.100 -0.250 0.000 0.957 112 T CB 1.009 69.786 68.868 -0.152 0.000 0.942 112 T HN 0.393 nan 8.240 nan 0.000 0.439 113 M N 3.322 122.773 119.600 -0.248 0.000 2.125 113 M HA 0.374 4.854 4.480 -0.000 0.000 0.321 113 M C 0.123 176.430 176.300 0.012 0.000 0.983 113 M CA -0.756 54.454 55.300 -0.149 0.000 0.934 113 M CB 1.847 34.283 32.600 -0.273 0.000 1.542 113 M HN 0.652 nan 8.290 nan 0.000 0.424 114 T N 2.019 116.604 114.554 0.052 0.000 2.794 114 T HA 0.687 5.037 4.350 -0.000 0.000 0.280 114 T C -1.106 173.669 174.700 0.124 0.000 0.987 114 T CA -0.770 61.394 62.100 0.107 0.000 0.993 114 T CB 1.239 70.128 68.868 0.035 0.000 0.939 114 T HN 0.529 nan 8.240 nan 0.000 0.449 115 L N 4.975 126.293 121.223 0.159 0.000 2.388 115 L HA 0.688 5.028 4.340 -0.000 0.000 0.267 115 L C 0.728 177.599 176.870 0.001 0.000 0.995 115 L CA 1.209 56.073 54.840 0.040 0.000 0.864 115 L CB 0.418 42.447 42.059 -0.050 0.000 1.216 115 L HN 1.252 nan 8.230 nan 0.000 0.430 116 G N 4.447 113.237 108.800 -0.017 0.000 2.574 116 G HA2 -0.357 3.602 3.960 -0.000 0.000 0.301 116 G HA3 -0.357 3.602 3.960 -0.000 0.000 0.301 116 G C 0.496 175.396 174.900 0.000 0.000 1.166 116 G CA 0.562 45.650 45.100 -0.019 0.000 0.971 116 G HN 0.535 nan 8.290 nan 0.000 0.542 117 D N 0.876 121.277 120.400 0.001 0.000 2.360 117 D HA 0.229 4.868 4.640 -0.000 0.000 0.210 117 D C 1.212 177.533 176.300 0.035 0.000 1.047 117 D CA 0.105 54.113 54.000 0.013 0.000 0.854 117 D CB 0.140 40.943 40.800 0.004 0.000 0.936 117 D HN 0.464 nan 8.370 nan 0.000 0.514 118 I N 1.675 122.276 120.570 0.051 0.000 2.421 118 I HA 0.028 4.197 4.170 -0.000 0.000 0.291 118 I C -0.174 176.040 176.117 0.162 0.000 1.089 118 I CA -0.213 61.149 61.300 0.103 0.000 1.354 118 I CB 0.968 39.035 38.000 0.111 0.000 1.413 118 I HN -0.366 nan 8.210 nan 0.000 0.513 119 V N 7.949 127.946 119.914 0.137 0.000 2.350 119 V HA 0.265 4.384 4.120 -0.000 0.000 0.276 119 V C -0.348 175.856 176.094 0.184 0.000 1.028 119 V CA -0.549 61.824 62.300 0.121 0.000 0.860 119 V CB 1.209 33.068 31.823 0.058 0.000 0.990 119 V HN 0.485 nan 8.190 nan 0.000 0.453 120 F N 6.147 126.060 119.950 -0.062 0.000 2.375 120 F HA 0.637 5.164 4.527 -0.000 0.000 0.361 120 F C -0.060 175.633 175.800 -0.178 0.000 1.117 120 F CA -0.628 57.280 58.000 -0.155 0.000 1.037 120 F CB 0.701 39.418 39.000 -0.471 0.000 1.192 120 F HN 0.462 nan 8.300 nan 0.000 0.452 121 K N 7.315 127.552 120.400 -0.272 0.000 2.397 121 K HA 0.543 4.863 4.320 -0.000 0.000 0.253 121 K C -1.384 174.993 176.600 -0.372 0.000 0.932 121 K CA -0.837 55.224 56.287 -0.377 0.000 0.795 121 K CB 1.345 33.746 32.500 -0.165 0.000 1.159 121 K HN 0.767 nan 8.250 nan 0.000 0.424 122 R N 5.371 125.610 120.500 -0.434 0.000 2.480 122 R HA 0.474 4.814 4.340 -0.000 0.000 0.306 122 R C -0.529 175.659 176.300 -0.187 0.000 0.958 122 R CA -0.789 55.142 56.100 -0.282 0.000 0.861 122 R CB 1.047 31.155 30.300 -0.320 0.000 1.171 122 R HN 0.516 nan 8.270 nan 0.000 0.445 123 I N 1.978 122.482 120.570 -0.109 0.000 2.355 123 I HA 0.263 4.433 4.170 -0.000 0.000 0.288 123 I C -0.243 175.852 176.117 -0.036 0.000 0.999 123 I CA -0.557 60.700 61.300 -0.072 0.000 1.163 123 I CB 1.924 39.897 38.000 -0.046 0.000 1.316 123 I HN 0.527 nan 8.210 nan 0.000 0.454 124 S N 4.870 120.558 115.700 -0.021 0.000 2.578 124 S HA 0.532 5.001 4.470 -0.000 0.000 0.301 124 S C -0.443 174.233 174.600 0.126 0.000 1.091 124 S CA -0.768 57.463 58.200 0.051 0.000 1.032 124 S CB 2.193 65.435 63.200 0.070 0.000 1.064 124 S HN 0.553 nan 8.310 nan 0.000 0.508 125 K N 1.595 122.077 120.400 0.137 0.000 2.244 125 K HA 0.369 4.689 4.320 -0.000 0.000 0.260 125 K C -0.338 176.328 176.600 0.110 0.000 0.951 125 K CA -0.612 55.746 56.287 0.119 0.000 0.826 125 K CB 0.971 33.502 32.500 0.052 0.000 1.108 125 K HN 0.496 nan 8.250 nan 0.000 0.433 126 R N 4.582 125.118 120.500 0.060 0.000 2.590 126 R HA 0.249 4.588 4.340 -0.000 0.000 0.274 126 R C 0.075 176.280 176.300 -0.158 0.000 1.061 126 R CA -0.066 55.895 56.100 -0.232 0.000 1.081 126 R CB 0.177 30.298 30.300 -0.298 0.000 0.984 126 R HN 0.835 nan 8.270 nan 0.000 0.448 127 I N 0.000 120.449 120.570 -0.201 0.000 2.984 127 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 127 I CA 0.000 61.232 61.300 -0.114 0.000 1.566 127 I CB 0.000 37.957 38.000 -0.072 0.000 1.214 127 I HN 0.000 nan 8.210 nan 0.000 0.494