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 2x83_1_B DATA FIRST_RESID 2 DATA SEQUENCE VNPTVFFDIA VDGEPLGRVS FELFADKVPK TAENFRALST GEKGFGYKGS DATA SEQUENCE CFHRIIPGFM CQGGDFTHHN GTGGKSIYGE KFEDENFILK HTGPGILSMA DATA SEQUENCE NAGPNTNGSQ FFICTAKTEW LDGKHVVFGK VKEGMNIVEA MKRFGSRNGK DATA SEQUENCE TSKKITIADC GQL 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.120 176.094 0.044 0.000 1.182 2 V CA 0.000 62.321 62.300 0.035 0.000 1.235 2 V CB 0.000 31.843 31.823 0.034 0.000 1.184 3 N N 3.437 122.172 118.700 0.057 0.000 2.488 3 N HA 0.560 5.300 4.740 -0.000 0.000 0.274 3 N C -2.649 172.885 175.510 0.041 0.000 1.111 3 N CA -1.146 51.943 53.050 0.064 0.000 0.974 3 N CB 1.452 40.002 38.487 0.104 0.000 1.089 3 N HN 0.580 nan 8.380 nan 0.000 0.465 4 P HA 0.263 nan 4.420 nan 0.000 0.276 4 P C -0.674 176.644 177.300 0.031 0.000 1.244 4 P CA -0.288 62.833 63.100 0.035 0.000 0.801 4 P CB 0.809 32.532 31.700 0.039 0.000 1.006 5 T N 0.522 115.106 114.554 0.050 0.000 2.807 5 T HA 0.449 4.799 4.350 -0.000 0.000 0.279 5 T C -0.289 174.478 174.700 0.111 0.000 0.993 5 T CA -0.415 61.724 62.100 0.066 0.000 0.970 5 T CB 1.171 70.074 68.868 0.059 0.000 0.950 5 T HN 0.106 nan 8.240 nan 0.000 0.441 6 V N 3.942 123.947 119.914 0.152 0.000 2.769 6 V HA 0.748 4.868 4.120 -0.000 0.000 0.312 6 V C -0.901 175.323 176.094 0.218 0.000 1.061 6 V CA -1.050 61.346 62.300 0.160 0.000 0.931 6 V CB 1.684 33.611 31.823 0.174 0.000 1.010 6 V HN 0.877 nan 8.190 nan 0.000 0.433 7 F N 2.315 122.345 119.950 0.135 0.000 2.546 7 F HA 0.874 5.400 4.527 -0.000 0.000 0.320 7 F C -1.512 174.500 175.800 0.354 0.000 1.076 7 F CA -1.104 56.964 58.000 0.114 0.000 0.928 7 F CB 1.384 40.429 39.000 0.075 0.000 1.189 7 F HN 0.215 nan 8.300 nan 0.000 0.465 8 F N 1.690 121.845 119.950 0.343 0.000 2.482 8 F HA 0.371 4.898 4.527 -0.000 0.000 0.331 8 F C -0.436 175.569 175.800 0.341 0.000 1.115 8 F CA -1.543 56.639 58.000 0.303 0.000 0.955 8 F CB 1.556 40.780 39.000 0.373 0.000 1.136 8 F HN 0.478 nan 8.300 nan 0.000 0.452 9 D N 4.245 124.945 120.400 0.499 0.000 2.373 9 D HA 0.283 4.923 4.640 -0.000 0.000 0.227 9 D C 0.096 176.532 176.300 0.226 0.000 1.091 9 D CA -0.056 54.133 54.000 0.314 0.000 0.840 9 D CB 1.460 42.420 40.800 0.267 0.000 1.060 9 D HN 0.105 nan 8.370 nan 0.000 0.502 10 I N 1.769 122.455 120.570 0.194 0.000 2.396 10 I HA 0.477 4.647 4.170 -0.000 0.000 0.292 10 I C 0.572 176.738 176.117 0.082 0.000 0.999 10 I CA -0.694 60.698 61.300 0.154 0.000 1.310 10 I CB 1.030 39.111 38.000 0.134 0.000 1.404 10 I HN 0.251 nan 8.210 nan 0.000 0.496 11 A N 6.240 129.092 122.820 0.054 0.000 2.413 11 A HA 0.796 5.116 4.320 -0.000 0.000 0.307 11 A C -1.077 176.473 177.584 -0.056 0.000 1.087 11 A CA -0.512 51.530 52.037 0.008 0.000 0.750 11 A CB 1.839 20.850 19.000 0.019 0.000 1.296 11 A HN 0.374 nan 8.150 nan 0.000 0.423 12 V N 2.135 121.987 119.914 -0.102 0.000 2.376 12 V HA 0.339 4.459 4.120 -0.000 0.000 0.287 12 V C -0.616 175.404 176.094 -0.124 0.000 1.015 12 V CA -0.377 61.791 62.300 -0.220 0.000 0.834 12 V CB 0.974 32.590 31.823 -0.345 0.000 1.001 12 V HN 0.977 nan 8.190 nan 0.000 0.428 13 D N 4.715 125.051 120.400 -0.106 0.000 2.720 13 D HA -0.200 4.440 4.640 -0.000 0.000 0.229 13 D C 1.383 177.668 176.300 -0.025 0.000 1.198 13 D CA 1.968 55.940 54.000 -0.048 0.000 0.639 13 D CB -0.926 39.856 40.800 -0.030 0.000 1.003 13 D HN 1.337 nan 8.370 nan 0.000 0.411 14 G N -1.045 107.743 108.800 -0.020 0.000 2.284 14 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.247 14 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.247 14 G C 0.084 174.984 174.900 0.000 0.000 1.012 14 G CA 0.287 45.384 45.100 -0.005 0.000 0.618 14 G HN 0.392 nan 8.290 nan 0.000 0.521 15 E N 1.760 121.956 120.200 -0.006 0.000 2.249 15 E HA 0.461 4.811 4.350 -0.000 0.000 0.280 15 E C -2.489 174.115 176.600 0.007 0.000 1.016 15 E CA -2.232 54.171 56.400 0.004 0.000 0.830 15 E CB 1.164 30.869 29.700 0.008 0.000 1.081 15 E HN 0.166 nan 8.360 nan 0.000 0.395 16 P HA -0.009 nan 4.420 nan 0.000 0.267 16 P C 0.237 177.554 177.300 0.029 0.000 1.209 16 P CA -0.034 63.082 63.100 0.027 0.000 0.763 16 P CB 0.583 32.299 31.700 0.028 0.000 0.816 17 L N 3.617 124.861 121.223 0.034 0.000 2.356 17 L HA 0.586 4.925 4.340 -0.000 0.000 0.193 17 L C 0.878 177.774 176.870 0.043 0.000 1.087 17 L CA 1.786 56.652 54.840 0.042 0.000 0.817 17 L CB -0.521 41.563 42.059 0.041 0.000 1.035 17 L HN 0.608 nan 8.230 nan 0.000 0.482 18 G N -0.780 108.050 108.800 0.050 0.000 2.327 18 G HA2 0.208 4.168 3.960 -0.000 0.000 0.291 18 G HA3 0.208 4.168 3.960 -0.000 0.000 0.291 18 G C -1.586 173.353 174.900 0.066 0.000 1.290 18 G CA -0.652 44.473 45.100 0.043 0.000 0.857 18 G HN 0.220 nan 8.290 nan 0.000 0.520 19 R N -0.385 120.141 120.500 0.043 0.000 2.346 19 R HA 0.676 5.016 4.340 -0.000 0.000 0.311 19 R C -0.898 175.408 176.300 0.009 0.000 0.983 19 R CA -0.462 55.677 56.100 0.064 0.000 0.880 19 R CB 1.524 31.833 30.300 0.014 0.000 1.100 19 R HN 0.395 nan 8.270 nan 0.000 0.453 20 V N 4.015 123.934 119.914 0.009 0.000 2.417 20 V HA 0.365 4.484 4.120 -0.000 0.000 0.291 20 V C -0.205 175.656 176.094 -0.388 0.000 1.024 20 V CA -0.651 61.508 62.300 -0.235 0.000 0.861 20 V CB 1.502 33.151 31.823 -0.290 0.000 0.985 20 V HN 0.971 nan 8.190 nan 0.000 0.436 21 S N 4.320 119.743 115.700 -0.461 0.000 2.578 21 S HA 0.880 5.350 4.470 -0.000 0.000 0.301 21 S C -1.125 173.085 174.600 -0.649 0.000 1.091 21 S CA -0.554 57.412 58.200 -0.390 0.000 1.032 21 S CB 1.561 64.690 63.200 -0.120 0.000 1.064 21 S HN 0.343 nan 8.310 nan 0.000 0.508 22 F N 0.240 120.104 119.950 -0.144 0.000 2.547 22 F HA 0.476 5.003 4.527 -0.000 0.000 0.316 22 F C 0.167 175.833 175.800 -0.224 0.000 1.121 22 F CA -0.791 57.063 58.000 -0.244 0.000 0.911 22 F CB 1.873 40.647 39.000 -0.376 0.000 1.179 22 F HN 0.764 nan 8.300 nan 0.000 0.443 23 E N 3.890 124.026 120.200 -0.106 0.000 2.289 23 E HA 0.477 4.827 4.350 -0.000 0.000 0.278 23 E C -1.417 174.902 176.600 -0.467 0.000 1.032 23 E CA -0.396 55.889 56.400 -0.191 0.000 0.854 23 E CB 0.833 30.456 29.700 -0.129 0.000 1.046 23 E HN 0.626 nan 8.360 nan 0.000 0.409 24 L N 4.884 125.910 121.223 -0.329 0.000 2.296 24 L HA 0.331 4.671 4.340 -0.000 0.000 0.286 24 L C -0.615 176.124 176.870 -0.219 0.000 1.023 24 L CA -0.940 53.683 54.840 -0.363 0.000 0.812 24 L CB 0.857 42.865 42.059 -0.084 0.000 1.223 24 L HN 0.623 nan 8.230 nan 0.000 0.421 25 F N 2.225 122.185 119.950 0.018 0.000 2.640 25 F HA 0.223 4.750 4.527 -0.000 0.000 0.354 25 F C 1.401 177.222 175.800 0.035 0.000 1.213 25 F CA -0.556 57.451 58.000 0.012 0.000 1.314 25 F CB -0.197 38.796 39.000 -0.010 0.000 1.679 25 F HN 0.586 nan 8.300 nan 0.000 0.622 26 A N 0.579 123.497 122.820 0.163 0.000 2.067 26 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 26 A C 2.025 179.665 177.584 0.093 0.000 1.158 26 A CA 1.507 53.607 52.037 0.106 0.000 0.661 26 A CB -0.477 18.565 19.000 0.070 0.000 0.801 26 A HN 0.536 nan 8.150 nan 0.000 0.452 27 D N -0.752 119.713 120.400 0.109 0.000 2.363 27 D HA -0.078 4.562 4.640 -0.000 0.000 0.220 27 D C 1.278 177.610 176.300 0.053 0.000 0.994 27 D CA 0.837 54.877 54.000 0.068 0.000 0.890 27 D CB -0.008 40.826 40.800 0.057 0.000 0.906 27 D HN 0.357 nan 8.370 nan 0.000 0.530 28 K N -0.038 120.410 120.400 0.079 0.000 2.424 28 K HA 0.150 4.470 4.320 -0.000 0.000 0.198 28 K C 0.634 177.268 176.600 0.056 0.000 1.190 28 K CA 0.472 56.788 56.287 0.048 0.000 0.935 28 K CB 1.892 34.407 32.500 0.024 0.000 1.087 28 K HN 0.186 nan 8.250 nan 0.000 0.524 29 V N 0.375 120.347 119.914 0.096 0.000 2.405 29 V HA 0.279 4.398 4.120 -0.000 0.000 0.253 29 V C -2.328 173.808 176.094 0.071 0.000 0.963 29 V CA -1.420 60.929 62.300 0.082 0.000 1.003 29 V CB 1.250 33.147 31.823 0.123 0.000 1.251 29 V HN -0.168 nan 8.190 nan 0.000 0.520 30 P HA -0.107 nan 4.420 nan 0.000 0.217 30 P C 1.506 178.812 177.300 0.010 0.000 1.151 30 P CA 1.323 64.441 63.100 0.030 0.000 0.828 30 P CB 0.590 32.297 31.700 0.013 0.000 0.788 31 K N -0.339 120.048 120.400 -0.022 0.000 2.057 31 K HA -0.074 4.246 4.320 -0.000 0.000 0.206 31 K C 1.878 178.450 176.600 -0.048 0.000 1.050 31 K CA 1.718 57.960 56.287 -0.074 0.000 0.935 31 K CB -0.356 32.018 32.500 -0.210 0.000 0.715 31 K HN 0.013 nan 8.250 nan 0.000 0.439 32 T N 0.594 115.156 114.554 0.012 0.000 2.812 32 T HA -0.041 4.309 4.350 -0.000 0.000 0.264 32 T C 1.872 176.466 174.700 -0.177 0.000 1.042 32 T CA 1.079 63.171 62.100 -0.014 0.000 1.140 32 T CB -0.224 68.631 68.868 -0.022 0.000 0.870 32 T HN 0.359 nan 8.240 nan 0.000 0.445 33 A N 1.700 124.500 122.820 -0.033 0.000 1.883 33 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 33 A C 2.234 179.851 177.584 0.055 0.000 1.186 33 A CA 2.046 54.121 52.037 0.063 0.000 0.624 33 A CB -0.625 18.433 19.000 0.098 0.000 0.822 33 A HN 0.458 nan 8.150 nan 0.000 0.444 34 E N 0.535 120.745 120.200 0.017 0.000 2.072 34 E HA -0.199 4.151 4.350 -0.000 0.000 0.191 34 E C 1.805 178.361 176.600 -0.073 0.000 0.985 34 E CA 1.661 58.055 56.400 -0.009 0.000 0.801 34 E CB -0.472 29.233 29.700 0.008 0.000 0.750 34 E HN 0.630 nan 8.360 nan 0.000 0.452 35 N N -0.734 117.900 118.700 -0.111 0.000 2.018 35 N HA -0.210 4.530 4.740 -0.000 0.000 0.196 35 N C 1.677 177.148 175.510 -0.066 0.000 1.043 35 N CA 1.817 54.746 53.050 -0.202 0.000 0.856 35 N CB -0.601 37.771 38.487 -0.192 0.000 1.042 35 N HN 0.271 nan 8.380 nan 0.000 0.423 36 F N 1.322 121.205 119.950 -0.111 0.000 2.134 36 F HA -0.039 4.488 4.527 -0.000 0.000 0.299 36 F C 2.619 178.419 175.800 0.000 0.000 1.097 36 F CA 1.345 59.358 58.000 0.021 0.000 1.264 36 F CB -0.357 38.676 39.000 0.055 0.000 1.001 36 F HN 0.024 nan 8.300 nan 0.000 0.479 37 R N 0.522 121.105 120.500 0.138 0.000 2.094 37 R HA -0.217 4.122 4.340 -0.000 0.000 0.239 37 R C 2.304 178.523 176.300 -0.135 0.000 1.137 37 R CA 1.684 57.796 56.100 0.020 0.000 0.943 37 R CB -0.846 29.479 30.300 0.040 0.000 0.850 37 R HN 0.390 nan 8.270 nan 0.000 0.433 38 A N 0.940 123.651 122.820 -0.181 0.000 1.930 38 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 38 A C 2.260 179.609 177.584 -0.392 0.000 1.175 38 A CA 1.097 52.974 52.037 -0.267 0.000 0.627 38 A CB -0.418 18.414 19.000 -0.281 0.000 0.815 38 A HN 0.360 nan 8.150 nan 0.000 0.443 39 L N -0.415 120.520 121.223 -0.480 0.000 2.201 39 L HA -0.103 4.237 4.340 -0.000 0.000 0.212 39 L C 2.567 179.018 176.870 -0.699 0.000 1.105 39 L CA 1.189 55.565 54.840 -0.774 0.000 0.775 39 L CB -0.242 41.100 42.059 -1.195 0.000 0.913 39 L HN 0.284 nan 8.230 nan 0.000 0.440 40 S N -1.035 114.408 115.700 -0.429 0.000 2.436 40 S HA -0.109 4.361 4.470 -0.000 0.000 0.228 40 S C 2.018 176.479 174.600 -0.231 0.000 1.014 40 S CA 1.506 59.581 58.200 -0.209 0.000 0.950 40 S CB -0.161 62.945 63.200 -0.157 0.000 0.784 40 S HN 0.628 nan 8.310 nan 0.000 0.504 41 T N -1.844 112.564 114.554 -0.245 0.000 3.057 41 T HA 0.370 4.720 4.350 -0.000 0.000 0.254 41 T C 1.592 176.158 174.700 -0.224 0.000 1.094 41 T CA 0.889 62.867 62.100 -0.203 0.000 1.088 41 T CB -0.009 68.763 68.868 -0.160 0.000 0.934 41 T HN 0.502 nan 8.240 nan 0.000 0.497 42 G N 2.439 111.052 108.800 -0.311 0.000 2.162 42 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.260 42 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.260 42 G C 0.690 175.388 174.900 -0.336 0.000 0.976 42 G CA 0.618 45.513 45.100 -0.342 0.000 0.655 42 G HN 0.788 nan 8.290 nan 0.000 0.533 43 E N -0.126 119.889 120.200 -0.309 0.000 2.333 43 E HA -0.099 4.251 4.350 -0.000 0.000 0.198 43 E C 1.714 178.122 176.600 -0.320 0.000 1.007 43 E CA 1.041 57.285 56.400 -0.259 0.000 0.845 43 E CB -0.116 29.462 29.700 -0.203 0.000 0.766 43 E HN 0.329 nan 8.360 nan 0.000 0.507 44 K N 0.039 120.129 120.400 -0.516 0.000 2.444 44 K HA 0.095 4.415 4.320 -0.000 0.000 0.193 44 K C 1.222 177.450 176.600 -0.621 0.000 1.024 44 K CA 0.725 56.627 56.287 -0.642 0.000 1.077 44 K CB 0.685 32.566 32.500 -1.031 0.000 0.833 44 K HN 0.392 nan 8.250 nan 0.000 0.517 45 G N 1.572 110.082 108.800 -0.484 0.000 2.141 45 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.231 45 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.231 45 G C -0.053 174.773 174.900 -0.123 0.000 0.984 45 G CA 0.309 45.275 45.100 -0.224 0.000 0.660 45 G HN 0.325 nan 8.290 nan 0.000 0.525 46 F N -2.961 116.864 119.950 -0.208 0.000 2.741 46 F HA 0.837 5.364 4.527 -0.000 0.000 0.311 46 F C 0.456 175.885 175.800 -0.620 0.000 1.149 46 F CA -0.647 57.172 58.000 -0.301 0.000 0.930 46 F CB 0.825 39.750 39.000 -0.125 0.000 1.312 46 F HN 1.311 nan 8.300 nan 0.000 0.450 47 G N 0.107 108.397 108.800 -0.850 0.000 2.373 47 G HA2 0.110 4.070 3.960 -0.000 0.000 0.250 47 G HA3 0.110 4.070 3.960 -0.000 0.000 0.250 47 G C -1.260 173.045 174.900 -0.990 0.000 1.304 47 G CA -0.304 44.027 45.100 -1.281 0.000 0.948 47 G HN 0.675 nan 8.290 nan 0.000 0.474 48 Y N 0.920 120.923 120.300 -0.495 0.000 2.475 48 Y HA 0.314 4.864 4.550 -0.000 0.000 0.289 48 Y C 1.874 177.620 175.900 -0.256 0.000 1.121 48 Y CA 0.534 58.446 58.100 -0.313 0.000 1.257 48 Y CB -0.002 38.252 38.460 -0.343 0.000 1.026 48 Y HN 0.395 nan 8.280 nan 0.000 0.555 49 K N 0.450 120.787 120.400 -0.105 0.000 2.491 49 K HA 0.177 4.497 4.320 -0.000 0.000 0.279 49 K C 1.244 177.834 176.600 -0.017 0.000 1.026 49 K CA 1.170 57.413 56.287 -0.073 0.000 1.070 49 K CB -0.188 32.264 32.500 -0.079 0.000 0.887 49 K HN 0.514 nan 8.250 nan 0.000 0.481 50 G N 2.275 111.074 108.800 -0.001 0.000 2.205 50 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.261 50 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.261 50 G C 0.095 175.039 174.900 0.073 0.000 0.980 50 G CA 0.505 45.625 45.100 0.033 0.000 0.632 50 G HN 0.873 nan 8.290 nan 0.000 0.533 51 S N -0.477 115.280 115.700 0.095 0.000 2.655 51 S HA 0.689 5.159 4.470 -0.000 0.000 0.265 51 S C 0.758 175.404 174.600 0.076 0.000 1.240 51 S CA 0.078 58.379 58.200 0.168 0.000 0.986 51 S CB 1.737 65.068 63.200 0.217 0.000 0.985 51 S HN 1.822 nan 8.310 nan 0.000 0.562 52 C N -0.688 118.673 119.300 0.101 0.000 2.719 52 C HA 0.803 5.263 4.460 -0.000 0.000 0.327 52 C C -0.553 174.414 174.990 -0.038 0.000 1.238 52 C CA -1.334 57.734 59.018 0.084 0.000 1.727 52 C CB -0.326 27.500 27.740 0.142 0.000 2.256 52 C HN 0.734 nan 8.230 nan 0.000 0.489 53 F N 2.780 122.765 119.950 0.058 0.000 2.462 53 F HA 0.266 4.793 4.527 -0.000 0.000 0.354 53 F C 2.087 177.891 175.800 0.006 0.000 1.192 53 F CA -0.010 57.989 58.000 -0.001 0.000 1.173 53 F CB -0.011 38.996 39.000 0.012 0.000 1.402 53 F HN 0.798 nan 8.300 nan 0.000 0.595 54 H N 1.875 120.998 119.070 0.089 0.000 2.548 54 H HA 0.144 4.700 4.556 -0.000 0.000 0.268 54 H C 0.392 175.776 175.328 0.094 0.000 0.975 54 H CA 0.172 56.271 56.048 0.084 0.000 1.195 54 H CB 0.369 30.160 29.762 0.049 0.000 1.397 54 H HN 0.474 nan 8.280 nan 0.000 0.572 55 R N 1.010 121.344 120.500 -0.276 0.000 2.569 55 R HA 0.429 4.769 4.340 -0.000 0.000 0.293 55 R C -1.831 174.442 176.300 -0.044 0.000 1.186 55 R CA -0.378 55.632 56.100 -0.150 0.000 0.956 55 R CB 0.954 31.101 30.300 -0.256 0.000 1.196 55 R HN 0.115 nan 8.270 nan 0.000 0.444 56 I N 6.427 127.023 120.570 0.044 0.000 2.418 56 I HA 0.386 4.556 4.170 -0.000 0.000 0.287 56 I C -0.441 175.728 176.117 0.087 0.000 1.008 56 I CA -0.851 60.493 61.300 0.074 0.000 1.104 56 I CB 2.124 40.185 38.000 0.102 0.000 1.264 56 I HN 0.521 nan 8.210 nan 0.000 0.438 57 I N 8.498 129.132 120.570 0.107 0.000 2.390 57 I HA 0.272 4.442 4.170 -0.000 0.000 0.283 57 I C -1.706 174.500 176.117 0.149 0.000 1.016 57 I CA -1.597 59.790 61.300 0.145 0.000 1.151 57 I CB 1.748 39.890 38.000 0.237 0.000 1.293 57 I HN 0.299 nan 8.210 nan 0.000 0.458 58 P HA -0.154 nan 4.420 nan 0.000 0.215 58 P C 1.362 178.724 177.300 0.104 0.000 1.157 58 P CA 1.133 64.282 63.100 0.082 0.000 0.874 58 P CB 0.244 31.973 31.700 0.048 0.000 0.790 59 G N -3.666 105.212 108.800 0.130 0.000 3.314 59 G HA2 0.045 4.005 3.960 -0.000 0.000 0.238 59 G HA3 0.045 4.005 3.960 -0.000 0.000 0.238 59 G C 0.488 175.546 174.900 0.264 0.000 1.184 59 G CA -0.036 45.154 45.100 0.151 0.000 0.806 59 G HN 0.160 nan 8.290 nan 0.000 0.536 60 F N 0.221 120.210 119.950 0.064 0.000 2.017 60 F HA 0.583 5.110 4.527 -0.000 0.000 0.245 60 F C -0.192 175.640 175.800 0.053 0.000 1.060 60 F CA 0.286 58.325 58.000 0.067 0.000 1.231 60 F CB 0.624 39.659 39.000 0.058 0.000 1.527 60 F HN 0.114 nan 8.300 nan 0.000 0.636 61 M N -0.171 119.362 119.600 -0.112 0.000 2.790 61 M HA 0.481 4.960 4.480 -0.000 0.000 0.272 61 M C -2.032 174.252 176.300 -0.027 0.000 1.168 61 M CA -1.301 53.898 55.300 -0.169 0.000 0.829 61 M CB 1.370 33.712 32.600 -0.429 0.000 1.675 61 M HN -0.069 nan 8.290 nan 0.000 0.505 62 C N 1.596 120.933 119.300 0.062 0.000 2.298 62 C HA 0.801 5.261 4.460 -0.000 0.000 0.323 62 C C -0.434 174.719 174.990 0.271 0.000 1.284 62 C CA -0.321 58.773 59.018 0.126 0.000 1.577 62 C CB 0.761 28.512 27.740 0.019 0.000 2.249 62 C HN 0.858 nan 8.230 nan 0.000 0.497 63 Q N 1.941 121.835 119.800 0.157 0.000 2.309 63 Q HA 0.703 5.043 4.340 -0.000 0.000 0.264 63 Q C -0.111 175.698 176.000 -0.319 0.000 1.008 63 Q CA -0.114 55.653 55.803 -0.060 0.000 0.853 63 Q CB 1.891 30.513 28.738 -0.194 0.000 1.314 63 Q HN 0.970 nan 8.270 nan 0.000 0.448 64 G N -0.123 108.199 108.800 -0.796 0.000 2.782 64 G HA2 0.560 4.520 3.960 -0.000 0.000 0.304 64 G HA3 0.560 4.520 3.960 -0.000 0.000 0.304 64 G C 0.059 174.431 174.900 -0.879 0.000 1.315 64 G CA -0.205 44.287 45.100 -1.013 0.000 0.791 64 G HN 1.149 nan 8.290 nan 0.000 0.519 65 G N -0.680 107.838 108.800 -0.470 0.000 2.157 65 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.248 65 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.248 65 G C 0.123 175.173 174.900 0.250 0.000 0.979 65 G CA 0.722 45.908 45.100 0.142 0.000 0.650 65 G HN 0.960 nan 8.290 nan 0.000 0.529 66 D N 0.737 121.150 120.400 0.023 0.000 2.522 66 D HA 0.424 5.064 4.640 -0.000 0.000 0.218 66 D C 1.463 177.599 176.300 -0.272 0.000 1.149 66 D CA -0.980 52.909 54.000 -0.184 0.000 0.981 66 D CB -0.822 39.798 40.800 -0.299 0.000 1.041 66 D HN 0.370 nan 8.370 nan 0.000 0.518 67 F N 0.791 120.632 119.950 -0.182 0.000 2.811 67 F HA 0.145 4.672 4.527 -0.000 0.000 0.301 67 F C 1.645 177.202 175.800 -0.404 0.000 1.151 67 F CA 0.435 58.302 58.000 -0.223 0.000 1.412 67 F CB -0.453 38.549 39.000 0.004 0.000 1.113 67 F HN 0.150 nan 8.300 nan 0.000 0.579 68 T N -3.609 110.522 114.554 -0.705 0.000 3.056 68 T HA 0.143 4.492 4.350 -0.000 0.000 0.241 68 T C 1.391 175.941 174.700 -0.251 0.000 1.006 68 T CA 0.953 62.769 62.100 -0.473 0.000 1.115 68 T CB -0.692 67.809 68.868 -0.612 0.000 0.939 68 T HN 0.538 nan 8.240 nan 0.000 0.462 69 H N -0.080 118.708 119.070 -0.469 0.000 3.058 69 H HA 0.270 4.826 4.556 -0.000 0.000 0.258 69 H C 0.067 175.310 175.328 -0.142 0.000 1.015 69 H CA -0.094 55.818 56.048 -0.226 0.000 1.210 69 H CB 0.433 30.085 29.762 -0.183 0.000 1.481 69 H HN 0.368 nan 8.280 nan 0.000 0.492 70 H N 0.591 119.644 119.070 -0.028 0.000 2.958 70 H HA -0.131 4.424 4.556 -0.000 0.000 0.274 70 H C -0.031 175.193 175.328 -0.174 0.000 1.184 70 H CA 1.142 57.148 56.048 -0.070 0.000 1.143 70 H CB -1.828 27.935 29.762 0.002 0.000 1.297 70 H HN 0.673 nan 8.280 nan 0.000 0.356 71 N N -1.628 116.912 118.700 -0.267 0.000 2.039 71 N HA 0.246 4.986 4.740 -0.000 0.000 0.228 71 N C 1.355 176.566 175.510 -0.499 0.000 1.369 71 N CA 0.765 53.623 53.050 -0.319 0.000 0.806 71 N CB 0.645 39.092 38.487 -0.067 0.000 1.190 71 N HN 0.365 nan 8.380 nan 0.000 0.506 72 G N 0.050 108.424 108.800 -0.710 0.000 2.213 72 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.236 72 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.236 72 G C 1.014 175.857 174.900 -0.096 0.000 0.991 72 G CA 0.909 45.838 45.100 -0.285 0.000 0.629 72 G HN 0.784 nan 8.290 nan 0.000 0.517 73 T N -1.315 113.198 114.554 -0.068 0.000 3.067 73 T HA 0.513 4.863 4.350 -0.000 0.000 0.257 73 T C 1.631 176.299 174.700 -0.054 0.000 1.105 73 T CA 1.405 63.517 62.100 0.021 0.000 1.104 73 T CB 0.467 69.413 68.868 0.130 0.000 0.925 73 T HN 1.302 nan 8.240 nan 0.000 0.498 74 G N 0.124 108.780 108.800 -0.240 0.000 2.695 74 G HA2 0.611 4.570 3.960 -0.000 0.000 0.213 74 G HA3 0.611 4.570 3.960 -0.000 0.000 0.213 74 G C 0.274 174.921 174.900 -0.423 0.000 1.406 74 G CA -0.438 44.294 45.100 -0.614 0.000 1.049 74 G HN 1.212 nan 8.290 nan 0.000 0.573 75 G N -1.468 107.002 108.800 -0.550 0.000 2.576 75 G HA2 0.406 4.366 3.960 -0.000 0.000 0.686 75 G HA3 0.406 4.366 3.960 -0.000 0.000 0.686 75 G C -0.797 173.846 174.900 -0.428 0.000 1.242 75 G CA 0.079 44.903 45.100 -0.460 0.000 0.819 75 G HN 1.039 nan 8.290 nan 0.000 0.655 76 K N 0.099 120.281 120.400 -0.364 0.000 2.587 76 K HA 0.636 4.956 4.320 -0.000 0.000 0.256 76 K C 0.461 177.098 176.600 0.062 0.000 0.974 76 K CA -0.025 56.142 56.287 -0.199 0.000 0.855 76 K CB 1.336 33.607 32.500 -0.383 0.000 1.292 76 K HN 1.585 nan 8.250 nan 0.000 0.444 77 S N 3.477 119.252 115.700 0.126 0.000 2.617 77 S HA 0.160 4.630 4.470 -0.000 0.000 0.259 77 S C 1.469 176.107 174.600 0.064 0.000 1.301 77 S CA -0.361 57.943 58.200 0.172 0.000 0.984 77 S CB 0.231 63.646 63.200 0.359 0.000 0.954 77 S HN 0.717 nan 8.310 nan 0.000 0.572 78 I N -2.073 118.363 120.570 -0.223 0.000 3.444 78 I HA 0.141 4.310 4.170 -0.000 0.000 0.287 78 I C 0.538 176.448 176.117 -0.346 0.000 1.302 78 I CA 0.518 61.641 61.300 -0.295 0.000 1.368 78 I CB -0.478 37.209 38.000 -0.521 0.000 1.048 78 I HN 0.548 nan 8.210 nan 0.000 0.487 79 Y N 2.001 122.309 120.300 0.014 0.000 2.457 79 Y HA 0.443 4.993 4.550 -0.000 0.000 0.263 79 Y C 2.018 177.934 175.900 0.026 0.000 1.164 79 Y CA -0.167 57.923 58.100 -0.017 0.000 1.274 79 Y CB 0.148 38.562 38.460 -0.076 0.000 1.097 79 Y HN 0.365 nan 8.280 nan 0.000 0.523 80 G N 0.308 109.189 108.800 0.136 0.000 2.176 80 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.253 80 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.253 80 G C -0.100 174.850 174.900 0.082 0.000 0.979 80 G CA 0.293 45.444 45.100 0.085 0.000 0.641 80 G HN 0.430 nan 8.290 nan 0.000 0.530 81 E N -1.392 118.888 120.200 0.133 0.000 2.396 81 E HA 0.560 4.909 4.350 -0.000 0.000 0.280 81 E C -0.843 175.878 176.600 0.203 0.000 1.065 81 E CA -1.308 55.165 56.400 0.123 0.000 0.831 81 E CB 0.830 30.594 29.700 0.107 0.000 1.272 81 E HN 0.080 nan 8.360 nan 0.000 0.443 82 K N 0.923 121.409 120.400 0.144 0.000 2.355 82 K HA 0.307 4.627 4.320 -0.000 0.000 0.270 82 K C -0.740 175.992 176.600 0.219 0.000 1.003 82 K CA 0.087 56.467 56.287 0.154 0.000 0.957 82 K CB 0.161 32.679 32.500 0.031 0.000 0.939 82 K HN 0.404 nan 8.250 nan 0.000 0.482 83 F N -0.109 119.886 119.950 0.075 0.000 2.575 83 F HA 0.436 4.963 4.527 -0.000 0.000 0.330 83 F C 0.205 176.009 175.800 0.008 0.000 1.056 83 F CA -1.480 56.540 58.000 0.034 0.000 0.964 83 F CB 0.508 39.529 39.000 0.036 0.000 1.258 83 F HN 0.467 nan 8.300 nan 0.000 0.484 84 E N 1.068 121.333 120.200 0.110 0.000 2.437 84 E HA -0.062 4.288 4.350 -0.000 0.000 0.263 84 E C -0.950 175.608 176.600 -0.071 0.000 1.030 84 E CA -0.142 56.260 56.400 0.004 0.000 0.934 84 E CB 0.314 30.035 29.700 0.034 0.000 0.943 84 E HN 0.651 nan 8.360 nan 0.000 0.444 85 D N 3.562 123.893 120.400 -0.116 0.000 2.389 85 D HA -0.050 4.590 4.640 -0.000 0.000 0.263 85 D C 0.804 176.958 176.300 -0.244 0.000 1.255 85 D CA 0.297 54.158 54.000 -0.232 0.000 0.914 85 D CB 0.744 41.381 40.800 -0.272 0.000 1.116 85 D HN 0.629 nan 8.370 nan 0.000 0.502 86 E N 2.608 122.701 120.200 -0.178 0.000 2.031 86 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 86 E C 0.126 176.616 176.600 -0.184 0.000 0.994 86 E CA 1.099 57.434 56.400 -0.108 0.000 0.800 86 E CB 0.312 29.999 29.700 -0.021 0.000 0.752 86 E HN 0.662 nan 8.360 nan 0.000 0.447 87 N N -2.975 115.533 118.700 -0.319 0.000 3.185 87 N HA 0.104 4.844 4.740 -0.000 0.000 0.238 87 N C -1.469 173.757 175.510 -0.474 0.000 1.451 87 N CA -0.666 52.197 53.050 -0.310 0.000 0.888 87 N CB 0.021 38.453 38.487 -0.092 0.000 1.413 87 N HN -0.074 nan 8.380 nan 0.000 0.511 88 F N 0.135 120.115 119.950 0.049 0.000 2.879 88 F HA 0.540 5.067 4.527 -0.000 0.000 0.354 88 F C 1.031 176.853 175.800 0.037 0.000 1.291 88 F CA -0.690 57.344 58.000 0.056 0.000 1.238 88 F CB -0.209 38.831 39.000 0.066 0.000 1.005 88 F HN 0.446 nan 8.300 nan 0.000 0.508 89 I N -0.257 120.385 120.570 0.119 0.000 2.202 89 I HA -0.176 3.994 4.170 -0.000 0.000 0.242 89 I C 0.934 177.076 176.117 0.041 0.000 1.091 89 I CA 1.076 62.416 61.300 0.065 0.000 1.368 89 I CB -0.027 37.985 38.000 0.020 0.000 1.058 89 I HN 0.010 nan 8.210 nan 0.000 0.410 90 L N 1.018 122.255 121.223 0.022 0.000 2.375 90 L HA 0.254 4.594 4.340 -0.000 0.000 0.271 90 L C -0.053 176.802 176.870 -0.025 0.000 1.107 90 L CA -0.175 54.644 54.840 -0.036 0.000 0.806 90 L CB 0.641 42.658 42.059 -0.069 0.000 1.146 90 L HN 0.034 nan 8.230 nan 0.000 0.447 91 K N 0.146 120.514 120.400 -0.052 0.000 2.221 91 K HA 0.407 4.727 4.320 -0.000 0.000 0.243 91 K C -1.027 175.512 176.600 -0.103 0.000 0.968 91 K CA -0.978 55.297 56.287 -0.020 0.000 0.846 91 K CB 1.296 33.816 32.500 0.033 0.000 1.141 91 K HN 0.420 nan 8.250 nan 0.000 0.434 92 H N 0.906 119.983 119.070 0.012 0.000 3.118 92 H HA 0.026 4.582 4.556 -0.000 0.000 0.266 92 H C 0.680 175.994 175.328 -0.023 0.000 1.465 92 H CA 0.029 56.065 56.048 -0.021 0.000 1.460 92 H CB -0.020 29.710 29.762 -0.053 0.000 1.661 92 H HN 0.632 nan 8.280 nan 0.000 0.516 93 T N -0.635 113.949 114.554 0.051 0.000 3.040 93 T HA 0.421 4.771 4.350 -0.000 0.000 0.250 93 T C 1.052 175.776 174.700 0.039 0.000 1.058 93 T CA 0.166 62.289 62.100 0.039 0.000 0.988 93 T CB 0.559 69.435 68.868 0.013 0.000 0.993 93 T HN 0.636 nan 8.240 nan 0.000 0.519 94 G N 1.158 109.982 108.800 0.039 0.000 2.327 94 G HA2 0.432 4.392 3.960 -0.000 0.000 0.291 94 G HA3 0.432 4.392 3.960 -0.000 0.000 0.291 94 G C -3.319 171.601 174.900 0.032 0.000 1.290 94 G CA -1.107 44.016 45.100 0.039 0.000 0.857 94 G HN -0.018 nan 8.290 nan 0.000 0.520 95 P HA 0.359 nan 4.420 nan 0.000 0.266 95 P C 1.046 178.353 177.300 0.013 0.000 1.195 95 P CA 2.111 65.227 63.100 0.027 0.000 0.768 95 P CB 0.918 32.633 31.700 0.026 0.000 0.838 96 G N 2.306 111.112 108.800 0.010 0.000 2.213 96 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.236 96 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.236 96 G C 0.234 175.116 174.900 -0.031 0.000 0.991 96 G CA -0.535 44.564 45.100 -0.001 0.000 0.629 96 G HN 0.468 nan 8.290 nan 0.000 0.517 97 I N 1.330 121.870 120.570 -0.050 0.000 2.683 97 I HA 0.241 4.410 4.170 -0.000 0.000 0.286 97 I C 0.528 176.487 176.117 -0.263 0.000 1.175 97 I CA -0.152 61.069 61.300 -0.132 0.000 1.429 97 I CB 0.922 38.859 38.000 -0.104 0.000 1.371 97 I HN 0.183 nan 8.210 nan 0.000 0.569 98 L N 7.220 128.159 121.223 -0.474 0.000 2.272 98 L HA 0.455 4.795 4.340 -0.000 0.000 0.289 98 L C -0.107 176.178 176.870 -0.975 0.000 1.032 98 L CA 0.458 54.825 54.840 -0.787 0.000 0.810 98 L CB 1.374 42.724 42.059 -1.183 0.000 1.205 98 L HN 0.642 nan 8.230 nan 0.000 0.422 99 S N 5.032 120.233 115.700 -0.831 0.000 2.564 99 S HA 0.677 5.147 4.470 -0.000 0.000 0.274 99 S C -0.740 173.811 174.600 -0.082 0.000 1.124 99 S CA -0.863 57.033 58.200 -0.506 0.000 0.869 99 S CB 1.090 63.887 63.200 -0.671 0.000 1.105 99 S HN 0.538 nan 8.310 nan 0.000 0.472 100 M N 3.395 123.210 119.600 0.359 0.000 2.200 100 M HA 0.296 4.776 4.480 -0.000 0.000 0.355 100 M C 1.328 177.972 176.300 0.572 0.000 1.283 100 M CA -0.113 55.443 55.300 0.427 0.000 1.124 100 M CB 0.516 33.273 32.600 0.261 0.000 1.625 100 M HN 0.898 nan 8.290 nan 0.000 0.463 101 A N 4.706 127.845 122.820 0.532 0.000 1.840 101 A HA -0.040 4.279 4.320 -0.000 0.000 0.214 101 A C 0.647 178.503 177.584 0.452 0.000 1.198 101 A CA 1.511 53.860 52.037 0.520 0.000 0.608 101 A CB -0.611 18.585 19.000 0.327 0.000 0.839 101 A HN 1.057 nan 8.150 nan 0.000 0.443 102 N N -2.887 115.976 118.700 0.272 0.000 5.739 102 N HA -0.009 4.731 4.740 -0.000 0.000 0.380 102 N C -0.501 175.093 175.510 0.141 0.000 1.066 102 N CA 1.121 54.266 53.050 0.157 0.000 2.435 102 N CB -1.032 37.518 38.487 0.106 0.000 0.610 102 N HN 1.271 nan 8.380 nan 0.000 0.684 103 A N 0.442 123.306 122.820 0.074 0.000 2.795 103 A HA 0.778 5.097 4.320 -0.000 0.000 0.282 103 A C 0.893 178.500 177.584 0.038 0.000 0.964 103 A CA 0.814 52.887 52.037 0.061 0.000 1.045 103 A CB -0.777 18.245 19.000 0.037 0.000 1.174 103 A HN 2.270 nan 8.150 nan 0.000 0.493 104 G N -0.119 108.700 108.800 0.032 0.000 2.355 104 G HA2 0.236 4.196 3.960 -0.000 0.000 0.619 104 G HA3 0.236 4.196 3.960 -0.000 0.000 0.619 104 G C -3.599 171.305 174.900 0.005 0.000 1.337 104 G CA -0.793 44.314 45.100 0.012 0.000 0.993 104 G HN 0.101 nan 8.290 nan 0.000 0.599 105 P HA 0.234 nan 4.420 nan 0.000 0.268 105 P C 0.139 177.451 177.300 0.020 0.000 1.204 105 P CA 0.182 63.305 63.100 0.038 0.000 0.768 105 P CB 0.243 31.971 31.700 0.047 0.000 0.842 106 N N 0.100 118.808 118.700 0.013 0.000 2.740 106 N HA -0.133 4.607 4.740 -0.000 0.000 0.248 106 N C -0.238 175.238 175.510 -0.057 0.000 1.062 106 N CA 1.522 54.554 53.050 -0.029 0.000 0.704 106 N CB -2.024 36.463 38.487 0.001 0.000 0.968 106 N HN 0.631 nan 8.380 nan 0.000 0.547 107 T N -3.655 110.848 114.554 -0.085 0.000 3.533 107 T HA 0.168 4.518 4.350 -0.000 0.000 0.275 107 T C -0.020 174.592 174.700 -0.148 0.000 1.000 107 T CA -0.675 61.375 62.100 -0.083 0.000 1.015 107 T CB 0.242 69.093 68.868 -0.029 0.000 1.153 107 T HN 0.029 nan 8.240 nan 0.000 0.504 108 N N 1.339 119.823 118.700 -0.360 0.000 2.475 108 N HA 0.394 5.134 4.740 -0.000 0.000 0.267 108 N C 0.775 176.072 175.510 -0.355 0.000 1.169 108 N CA 0.297 53.020 53.050 -0.545 0.000 0.947 108 N CB 1.776 39.513 38.487 -1.249 0.000 1.061 108 N HN 0.614 nan 8.380 nan 0.000 0.466 109 G N 0.678 109.451 108.800 -0.047 0.000 2.887 109 G HA2 0.047 4.007 3.960 -0.000 0.000 0.210 109 G HA3 0.047 4.007 3.960 -0.000 0.000 0.210 109 G C 0.681 175.736 174.900 0.259 0.000 1.964 109 G CA 0.009 45.182 45.100 0.121 0.000 0.738 109 G HN 0.526 nan 8.290 nan 0.000 0.790 110 S N -0.872 114.971 115.700 0.239 0.000 2.604 110 S HA 0.278 4.748 4.470 -0.000 0.000 0.235 110 S C 0.632 175.574 174.600 0.571 0.000 1.043 110 S CA -0.203 58.264 58.200 0.445 0.000 0.997 110 S CB 0.220 63.713 63.200 0.490 0.000 0.956 110 S HN 0.411 nan 8.310 nan 0.000 0.535 111 Q N 1.239 121.240 119.800 0.335 0.000 2.327 111 Q HA 0.563 4.903 4.340 -0.000 0.000 0.254 111 Q C -0.751 175.486 176.000 0.395 0.000 0.952 111 Q CA -0.239 55.725 55.803 0.269 0.000 0.884 111 Q CB 0.655 29.477 28.738 0.139 0.000 1.224 111 Q HN 0.649 nan 8.270 nan 0.000 0.422 112 F N -0.412 119.708 119.950 0.284 0.000 2.715 112 F HA 0.796 5.323 4.527 -0.000 0.000 0.318 112 F C -1.343 174.639 175.800 0.304 0.000 1.141 112 F CA -1.662 56.516 58.000 0.295 0.000 0.950 112 F CB 1.104 40.301 39.000 0.327 0.000 1.374 112 F HN 0.440 nan 8.300 nan 0.000 0.477 113 F N -0.347 119.764 119.950 0.268 0.000 2.626 113 F HA 0.846 5.373 4.527 -0.000 0.000 0.311 113 F C -1.876 174.036 175.800 0.188 0.000 1.088 113 F CA -1.928 56.150 58.000 0.130 0.000 0.949 113 F CB 1.537 40.492 39.000 -0.075 0.000 1.322 113 F HN 0.458 nan 8.300 nan 0.000 0.461 114 I N 2.564 123.325 120.570 0.319 0.000 2.382 114 I HA 0.322 4.491 4.170 -0.000 0.000 0.286 114 I C -0.609 175.599 176.117 0.151 0.000 1.002 114 I CA -0.693 60.709 61.300 0.171 0.000 1.135 114 I CB 1.304 39.457 38.000 0.255 0.000 1.288 114 I HN 0.697 nan 8.210 nan 0.000 0.448 115 C N 3.827 123.182 119.300 0.091 0.000 2.642 115 C HA 0.125 4.585 4.460 -0.000 0.000 0.420 115 C C 1.804 176.820 174.990 0.044 0.000 1.349 115 C CA -0.038 59.020 59.018 0.067 0.000 1.821 115 C CB -0.247 27.531 27.740 0.063 0.000 2.637 115 C HN 0.880 nan 8.230 nan 0.000 0.605 116 T N -0.983 113.594 114.554 0.038 0.000 3.129 116 T HA 0.554 4.904 4.350 -0.000 0.000 0.267 116 T C 0.013 174.755 174.700 0.070 0.000 1.018 116 T CA 0.369 62.500 62.100 0.052 0.000 0.903 116 T CB 0.099 69.000 68.868 0.055 0.000 1.067 116 T HN 1.061 nan 8.240 nan 0.000 0.549 117 A N 0.668 123.535 122.820 0.079 0.000 2.581 117 A HA 0.692 5.012 4.320 -0.000 0.000 0.290 117 A C -1.261 176.371 177.584 0.080 0.000 1.119 117 A CA -1.133 50.966 52.037 0.103 0.000 0.670 117 A CB 1.016 20.117 19.000 0.168 0.000 1.280 117 A HN 0.203 nan 8.150 nan 0.000 0.425 118 K N 0.918 121.374 120.400 0.092 0.000 2.379 118 K HA 0.383 4.703 4.320 -0.000 0.000 0.284 118 K C -0.120 176.480 176.600 0.000 0.000 1.044 118 K CA 0.861 57.188 56.287 0.067 0.000 0.974 118 K CB 0.273 32.832 32.500 0.097 0.000 0.962 118 K HN 0.736 nan 8.250 nan 0.000 0.474 119 T N 0.730 115.169 114.554 -0.192 0.000 3.630 119 T HA 0.215 4.565 4.350 -0.000 0.000 0.238 119 T C 0.185 174.444 174.700 -0.735 0.000 1.195 119 T CA -0.728 60.863 62.100 -0.849 0.000 1.433 119 T CB 0.370 68.790 68.868 -0.747 0.000 0.940 119 T HN 0.510 nan 8.240 nan 0.000 0.641 120 E N 0.704 120.758 120.200 -0.243 0.000 2.204 120 E HA -0.076 4.274 4.350 -0.000 0.000 0.195 120 E C 1.143 177.767 176.600 0.040 0.000 0.990 120 E CA 1.632 58.037 56.400 0.010 0.000 0.821 120 E CB -0.385 29.403 29.700 0.147 0.000 0.750 120 E HN 0.997 nan 8.360 nan 0.000 0.477 121 W N -0.031 121.300 121.300 0.052 0.000 2.699 121 W HA 0.115 4.775 4.660 -0.000 0.000 0.249 121 W C 0.897 177.430 176.519 0.023 0.000 1.280 121 W CA 0.108 57.472 57.345 0.032 0.000 1.345 121 W CB -0.351 29.122 29.460 0.021 0.000 1.128 121 W HN -0.084 nan 8.180 nan 0.000 0.642 122 L N 1.162 122.120 121.223 -0.440 0.000 2.552 122 L HA 0.021 4.361 4.340 -0.000 0.000 0.227 122 L C 0.296 177.128 176.870 -0.063 0.000 1.146 122 L CA 0.322 54.976 54.840 -0.309 0.000 0.858 122 L CB -0.898 40.666 42.059 -0.824 0.000 0.969 122 L HN -0.185 nan 8.230 nan 0.000 0.451 123 D N 0.995 121.427 120.400 0.053 0.000 2.458 123 D HA 0.217 4.857 4.640 -0.000 0.000 0.243 123 D C 1.286 177.581 176.300 -0.008 0.000 1.146 123 D CA 1.258 55.373 54.000 0.191 0.000 0.877 123 D CB 1.014 41.911 40.800 0.161 0.000 1.176 123 D HN 0.256 nan 8.370 nan 0.000 0.461 124 G N 2.249 110.948 108.800 -0.169 0.000 2.184 124 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.264 124 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.264 124 G C 1.049 175.301 174.900 -1.080 0.000 0.975 124 G CA 0.567 45.163 45.100 -0.840 0.000 0.642 124 G HN 0.536 nan 8.290 nan 0.000 0.536 125 K N -0.891 119.251 120.400 -0.430 0.000 2.424 125 K HA 0.169 4.489 4.320 -0.000 0.000 0.198 125 K C 0.201 176.658 176.600 -0.239 0.000 1.190 125 K CA 0.089 56.190 56.287 -0.310 0.000 0.935 125 K CB 0.659 33.041 32.500 -0.197 0.000 1.087 125 K HN 0.516 nan 8.250 nan 0.000 0.524 126 H N 0.747 120.048 119.070 0.386 0.000 2.589 126 H HA 0.232 4.788 4.556 -0.000 0.000 0.351 126 H C -0.772 174.911 175.328 0.592 0.000 1.074 126 H CA -0.750 55.609 56.048 0.520 0.000 1.203 126 H CB 2.291 32.401 29.762 0.579 0.000 1.558 126 H HN -0.239 nan 8.280 nan 0.000 0.522 127 V N 4.362 124.574 119.914 0.497 0.000 2.415 127 V HA -0.013 4.107 4.120 -0.000 0.000 0.267 127 V C 0.649 176.902 176.094 0.264 0.000 1.042 127 V CA -0.326 62.136 62.300 0.270 0.000 1.000 127 V CB 0.528 32.383 31.823 0.053 0.000 1.015 127 V HN 0.418 nan 8.190 nan 0.000 0.478 128 V N 7.220 127.199 119.914 0.108 0.000 2.555 128 V HA 0.220 4.340 4.120 -0.000 0.000 0.286 128 V C 0.542 176.720 176.094 0.140 0.000 1.044 128 V CA 0.257 62.520 62.300 -0.061 0.000 1.026 128 V CB 0.617 32.294 31.823 -0.243 0.000 0.981 128 V HN 0.944 nan 8.190 nan 0.000 0.480 129 F N 1.626 121.522 119.950 -0.090 0.000 2.974 129 F HA 0.792 5.319 4.527 -0.000 0.000 0.357 129 F C 0.427 176.032 175.800 -0.324 0.000 1.114 129 F CA 0.047 58.005 58.000 -0.071 0.000 1.099 129 F CB 0.137 39.072 39.000 -0.109 0.000 1.205 129 F HN 0.605 nan 8.300 nan 0.000 0.535 130 G N 1.102 109.347 108.800 -0.924 0.000 2.548 130 G HA2 0.545 4.505 3.960 -0.000 0.000 0.301 130 G HA3 0.545 4.505 3.960 -0.000 0.000 0.301 130 G C -2.144 172.291 174.900 -0.776 0.000 1.349 130 G CA -0.756 43.577 45.100 -1.279 0.000 0.792 130 G HN 0.410 nan 8.290 nan 0.000 0.481 131 K N -1.115 118.929 120.400 -0.595 0.000 2.546 131 K HA 0.657 4.977 4.320 -0.000 0.000 0.264 131 K C -1.094 175.454 176.600 -0.086 0.000 0.937 131 K CA -0.900 55.270 56.287 -0.195 0.000 0.833 131 K CB 2.091 34.611 32.500 0.033 0.000 1.378 131 K HN 0.426 nan 8.250 nan 0.000 0.432 132 V N 3.192 123.089 119.914 -0.028 0.000 2.599 132 V HA -0.035 4.085 4.120 -0.000 0.000 0.300 132 V C 1.247 177.265 176.094 -0.128 0.000 1.034 132 V CA 0.434 62.651 62.300 -0.137 0.000 1.115 132 V CB 0.879 32.614 31.823 -0.148 0.000 0.934 132 V HN 0.933 nan 8.190 nan 0.000 0.485 133 K N 2.942 123.236 120.400 -0.177 0.000 2.266 133 K HA 0.211 4.531 4.320 -0.000 0.000 0.209 133 K C 0.371 176.904 176.600 -0.112 0.000 1.065 133 K CA 0.133 56.356 56.287 -0.108 0.000 0.946 133 K CB 0.444 32.890 32.500 -0.091 0.000 1.069 133 K HN 0.661 nan 8.250 nan 0.000 0.472 134 E N -1.398 118.711 120.200 -0.153 0.000 2.277 134 E HA 0.436 4.785 4.350 -0.000 0.000 0.266 134 E C -0.685 175.823 176.600 -0.153 0.000 0.901 134 E CA 0.185 56.514 56.400 -0.119 0.000 0.782 134 E CB 1.968 31.612 29.700 -0.093 0.000 1.228 134 E HN 0.425 nan 8.360 nan 0.000 0.424 135 G N 2.639 111.376 108.800 -0.106 0.000 2.131 135 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.223 135 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.223 135 G C 0.960 175.805 174.900 -0.092 0.000 0.990 135 G CA 0.338 45.380 45.100 -0.097 0.000 0.671 135 G HN 0.373 nan 8.290 nan 0.000 0.521 136 M N 0.520 120.071 119.600 -0.081 0.000 2.144 136 M HA -0.097 4.383 4.480 -0.000 0.000 0.260 136 M C 2.334 178.616 176.300 -0.031 0.000 1.067 136 M CA 1.866 57.133 55.300 -0.054 0.000 1.095 136 M CB -1.080 31.497 32.600 -0.039 0.000 1.365 136 M HN 0.407 nan 8.290 nan 0.000 0.406 137 N N 0.448 119.133 118.700 -0.025 0.000 2.205 137 N HA -0.138 4.602 4.740 -0.000 0.000 0.186 137 N C 1.596 177.105 175.510 -0.002 0.000 1.015 137 N CA 1.213 54.257 53.050 -0.011 0.000 0.862 137 N CB -0.339 38.142 38.487 -0.009 0.000 0.986 137 N HN 0.335 nan 8.380 nan 0.000 0.429 138 I N 0.401 120.966 120.570 -0.009 0.000 2.286 138 I HA -0.109 4.061 4.170 -0.000 0.000 0.245 138 I C 2.208 178.327 176.117 0.003 0.000 1.104 138 I CA 0.606 61.910 61.300 0.006 0.000 1.397 138 I CB -1.190 36.812 38.000 0.004 0.000 1.072 138 I HN -0.107 nan 8.210 nan 0.000 0.417 139 V N 1.028 120.931 119.914 -0.018 0.000 2.407 139 V HA -0.209 3.911 4.120 -0.000 0.000 0.248 139 V C 2.554 178.646 176.094 -0.003 0.000 1.055 139 V CA 1.518 63.804 62.300 -0.025 0.000 1.049 139 V CB -0.629 31.184 31.823 -0.016 0.000 0.662 139 V HN 0.372 nan 8.190 nan 0.000 0.455 140 E N 0.381 120.583 120.200 0.003 0.000 2.110 140 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 140 E C 2.355 178.963 176.600 0.014 0.000 0.988 140 E CA 1.445 57.850 56.400 0.008 0.000 0.804 140 E CB -0.394 29.309 29.700 0.004 0.000 0.745 140 E HN 0.597 nan 8.360 nan 0.000 0.458 141 A N 0.939 123.778 122.820 0.032 0.000 1.898 141 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 141 A C 2.267 179.939 177.584 0.147 0.000 1.181 141 A CA 1.276 53.353 52.037 0.066 0.000 0.620 141 A CB -0.451 18.610 19.000 0.101 0.000 0.819 141 A HN 0.144 nan 8.150 nan 0.000 0.442 142 M N 0.131 119.818 119.600 0.146 0.000 2.159 142 M HA -0.202 4.278 4.480 -0.000 0.000 0.263 142 M C 2.095 178.514 176.300 0.199 0.000 1.063 142 M CA 2.083 57.509 55.300 0.210 0.000 1.110 142 M CB -0.373 32.208 32.600 -0.031 0.000 1.374 142 M HN 0.601 nan 8.290 nan 0.000 0.411 143 K N 0.533 120.978 120.400 0.075 0.000 2.281 143 K HA -0.148 4.172 4.320 -0.000 0.000 0.203 143 K C 1.608 178.218 176.600 0.016 0.000 1.046 143 K CA 1.349 57.666 56.287 0.050 0.000 0.938 143 K CB -0.361 32.158 32.500 0.031 0.000 0.737 143 K HN 0.313 nan 8.250 nan 0.000 0.458 144 R N -0.280 120.177 120.500 -0.072 0.000 2.237 144 R HA -0.019 4.321 4.340 -0.000 0.000 0.219 144 R C 0.891 176.988 176.300 -0.337 0.000 1.080 144 R CA 0.945 56.897 56.100 -0.246 0.000 0.995 144 R CB -0.206 29.831 30.300 -0.439 0.000 0.875 144 R HN 0.237 nan 8.270 nan 0.000 0.462 145 F N -0.088 119.870 119.950 0.013 0.000 2.765 145 F HA 0.237 4.763 4.527 -0.000 0.000 0.302 145 F C 1.598 177.416 175.800 0.030 0.000 1.111 145 F CA -0.181 57.832 58.000 0.022 0.000 1.359 145 F CB 0.198 39.211 39.000 0.023 0.000 1.097 145 F HN -0.029 nan 8.300 nan 0.000 0.577 146 G N -0.518 108.365 108.800 0.139 0.000 2.671 146 G HA2 0.586 4.546 3.960 -0.000 0.000 0.275 146 G HA3 0.586 4.546 3.960 -0.000 0.000 0.275 146 G C -0.699 174.245 174.900 0.074 0.000 1.368 146 G CA -0.091 45.076 45.100 0.112 0.000 1.044 146 G HN 0.173 nan 8.290 nan 0.000 0.543 147 S N -1.765 113.976 115.700 0.069 0.000 2.615 147 S HA 0.541 5.011 4.470 -0.000 0.000 0.269 147 S C -0.691 173.941 174.600 0.052 0.000 1.161 147 S CA -0.958 57.273 58.200 0.051 0.000 0.817 147 S CB 1.554 64.783 63.200 0.048 0.000 1.131 147 S HN 0.560 nan 8.310 nan 0.000 0.467 148 R N 2.406 122.929 120.500 0.037 0.000 2.523 148 R HA -0.014 4.326 4.340 -0.000 0.000 0.281 148 R C 1.358 177.678 176.300 0.033 0.000 0.969 148 R CA 1.750 57.867 56.100 0.028 0.000 1.093 148 R CB -0.654 29.653 30.300 0.012 0.000 0.917 148 R HN 1.138 nan 8.270 nan 0.000 0.408 149 N N 1.306 120.026 118.700 0.034 0.000 2.921 149 N HA -0.256 4.484 4.740 -0.000 0.000 0.205 149 N C 0.689 176.233 175.510 0.056 0.000 0.945 149 N CA 2.702 55.775 53.050 0.039 0.000 1.048 149 N CB -1.322 37.183 38.487 0.030 0.000 0.981 149 N HN 0.796 nan 8.380 nan 0.000 0.590 150 G N 0.934 109.772 108.800 0.064 0.000 2.232 150 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.226 150 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.226 150 G C -0.162 174.784 174.900 0.077 0.000 0.996 150 G CA 1.152 46.294 45.100 0.070 0.000 0.626 150 G HN 0.970 nan 8.290 nan 0.000 0.509 151 K N 1.957 122.403 120.400 0.077 0.000 2.448 151 K HA 0.431 4.751 4.320 -0.000 0.000 0.278 151 K C 0.785 177.442 176.600 0.095 0.000 1.009 151 K CA 0.678 57.016 56.287 0.085 0.000 0.995 151 K CB 0.247 32.790 32.500 0.072 0.000 0.917 151 K HN 0.414 nan 8.250 nan 0.000 0.481 152 T N 0.407 115.026 114.554 0.109 0.000 2.907 152 T HA 0.156 4.505 4.350 -0.000 0.000 0.284 152 T C 1.007 175.786 174.700 0.131 0.000 1.004 152 T CA -0.386 61.795 62.100 0.135 0.000 1.063 152 T CB 1.589 70.541 68.868 0.139 0.000 0.992 152 T HN 0.628 nan 8.240 nan 0.000 0.483 153 S N 1.132 116.936 115.700 0.175 0.000 2.528 153 S HA 0.245 4.715 4.470 -0.000 0.000 0.219 153 S C 0.476 175.172 174.600 0.160 0.000 0.985 153 S CA -0.201 58.096 58.200 0.161 0.000 0.914 153 S CB -0.338 62.963 63.200 0.168 0.000 0.776 153 S HN 0.764 nan 8.310 nan 0.000 0.526 154 K N 0.224 120.710 120.400 0.144 0.000 2.522 154 K HA 0.387 4.707 4.320 -0.000 0.000 0.275 154 K C -1.513 175.074 176.600 -0.021 0.000 1.006 154 K CA -0.839 55.468 56.287 0.034 0.000 0.890 154 K CB 1.730 34.203 32.500 -0.045 0.000 1.475 154 K HN -0.059 nan 8.250 nan 0.000 0.441 155 K N 2.466 122.842 120.400 -0.040 0.000 2.310 155 K HA 0.202 4.522 4.320 -0.000 0.000 0.290 155 K C -0.604 175.958 176.600 -0.065 0.000 1.077 155 K CA -0.317 55.958 56.287 -0.021 0.000 0.922 155 K CB 0.298 32.794 32.500 -0.007 0.000 1.057 155 K HN 0.342 nan 8.250 nan 0.000 0.479 156 I N 5.170 125.730 120.570 -0.016 0.000 2.307 156 I HA 0.141 4.311 4.170 -0.000 0.000 0.289 156 I C 0.365 176.574 176.117 0.153 0.000 1.021 156 I CA -0.407 60.894 61.300 0.001 0.000 1.224 156 I CB 0.551 38.560 38.000 0.015 0.000 1.376 156 I HN 0.633 nan 8.210 nan 0.000 0.470 157 T N 3.766 118.388 114.554 0.114 0.000 2.908 157 T HA 0.680 5.030 4.350 -0.000 0.000 0.290 157 T C -0.063 174.715 174.700 0.130 0.000 1.034 157 T CA -0.754 61.417 62.100 0.119 0.000 1.010 157 T CB 2.137 71.038 68.868 0.054 0.000 1.068 157 T HN 0.290 nan 8.240 nan 0.000 0.481 158 I N 2.690 123.295 120.570 0.058 0.000 2.293 158 I HA 0.296 4.465 4.170 -0.000 0.000 0.299 158 I C 1.602 177.718 176.117 -0.001 0.000 1.153 158 I CA -0.672 60.609 61.300 -0.033 0.000 1.302 158 I CB 0.387 38.183 38.000 -0.339 0.000 1.460 158 I HN 0.961 nan 8.210 nan 0.000 0.552 159 A N 4.227 127.079 122.820 0.054 0.000 1.968 159 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 159 A C 0.760 178.383 177.584 0.064 0.000 1.169 159 A CA 1.290 53.359 52.037 0.055 0.000 0.638 159 A CB -0.053 18.986 19.000 0.065 0.000 0.812 159 A HN 0.647 nan 8.150 nan 0.000 0.446 160 D N -2.976 117.488 120.400 0.106 0.000 2.583 160 D HA 0.550 5.189 4.640 -0.000 0.000 0.248 160 D C -1.230 175.140 176.300 0.116 0.000 1.209 160 D CA 0.142 54.219 54.000 0.129 0.000 0.848 160 D CB 2.019 42.961 40.800 0.236 0.000 1.431 160 D HN 0.504 nan 8.370 nan 0.000 0.436 161 C N 0.114 119.380 119.300 -0.056 0.000 3.307 161 C HA 1.098 5.558 4.460 -0.000 0.000 0.333 161 C C 0.025 174.595 174.990 -0.700 0.000 1.291 161 C CA -0.163 58.618 59.018 -0.395 0.000 1.273 161 C CB 1.138 28.843 27.740 -0.059 0.000 1.580 161 C HN 0.821 nan 8.230 nan 0.000 0.481 162 G N 0.259 108.364 108.800 -1.159 0.000 2.340 162 G HA2 0.522 4.482 3.960 -0.000 0.000 0.299 162 G HA3 0.522 4.482 3.960 -0.000 0.000 0.299 162 G C -2.386 172.294 174.900 -0.367 0.000 1.291 162 G CA -0.417 44.305 45.100 -0.630 0.000 0.841 162 G HN 1.122 nan 8.290 nan 0.000 0.500 163 Q N -0.161 119.618 119.800 -0.034 0.000 2.293 163 Q HA 0.700 5.040 4.340 -0.000 0.000 0.261 163 Q C -0.432 175.691 176.000 0.206 0.000 0.960 163 Q CA -0.634 55.216 55.803 0.077 0.000 0.882 163 Q CB 1.374 30.129 28.738 0.029 0.000 1.275 163 Q HN 0.492 nan 8.270 nan 0.000 0.445 164 L N 0.000 121.355 121.223 0.220 0.000 2.949 164 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 164 L CA 0.000 54.944 54.840 0.174 0.000 0.813 164 L CB 0.000 42.149 42.059 0.149 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502