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 1my2_1_B DATA FIRST_RESID 4 DATA SEQUENCE KTVVVTTILE SPYVMMKKNH EMLEGNERYE GYCVDLAAEI AKHCGFKYKL DATA SEQUENCE TIVGDGKYGA RDADTKIWNG MVGELVYGKA DIAIAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKGTPIES AEDLSKQTEI AYGTLDSGST KEFFRRSKIA DATA SEQUENCE VFDKMWTYMR SAEPSVFVRT TAEGVARVRK SKGKYAYLLE STMNEYIEQR DATA SEQUENCE KPcDTMKVGG NLDSKGYGIA TPKGSSLGNA VNLAVLKLNE QGLLDKLKNK DATA SEQUENCE WWYDKGEc 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.619 176.600 0.032 0.000 0.988 4 K CA 0.000 56.298 56.287 0.019 0.000 0.838 4 K CB 0.000 32.501 32.500 0.001 0.000 1.064 5 T N 1.476 116.050 114.554 0.033 0.000 2.853 5 T HA 0.146 4.496 4.350 0.000 0.000 0.298 5 T C 0.424 175.145 174.700 0.035 0.000 0.978 5 T CA -0.265 61.868 62.100 0.055 0.000 1.152 5 T CB 0.351 69.241 68.868 0.037 0.000 0.914 5 T HN 0.172 nan 8.240 nan 0.000 0.539 6 V N 5.136 125.082 119.914 0.053 0.000 2.508 6 V HA 0.103 4.223 4.120 0.000 0.000 0.281 6 V C 0.480 176.594 176.094 0.034 0.000 1.041 6 V CA -0.461 61.814 62.300 -0.041 0.000 1.016 6 V CB 1.130 32.793 31.823 -0.267 0.000 0.984 6 V HN 0.652 nan 8.190 nan 0.000 0.478 7 V N 6.731 126.638 119.914 -0.012 0.000 2.368 7 V HA 0.202 4.322 4.120 0.000 0.000 0.266 7 V C 0.151 176.244 176.094 -0.002 0.000 1.045 7 V CA -0.301 62.006 62.300 0.012 0.000 0.899 7 V CB 1.306 33.124 31.823 -0.007 0.000 1.006 7 V HN 0.609 nan 8.190 nan 0.000 0.470 8 V N 4.548 124.489 119.914 0.044 0.000 2.383 8 V HA 0.309 4.429 4.120 0.000 0.000 0.275 8 V C 0.546 176.627 176.094 -0.022 0.000 1.036 8 V CA -0.088 62.221 62.300 0.014 0.000 0.889 8 V CB 1.622 33.486 31.823 0.069 0.000 0.985 8 V HN 0.892 nan 8.190 nan 0.000 0.459 9 T N 4.022 118.545 114.554 -0.051 0.000 2.829 9 T HA 0.602 4.952 4.350 0.000 0.000 0.282 9 T C -0.211 174.434 174.700 -0.092 0.000 0.990 9 T CA 0.042 62.100 62.100 -0.069 0.000 1.028 9 T CB 1.272 70.102 68.868 -0.064 0.000 0.951 9 T HN 0.928 nan 8.240 nan 0.000 0.460 10 T N 3.535 118.013 114.554 -0.127 0.000 2.647 10 T HA 0.712 5.062 4.350 0.000 0.000 0.295 10 T C -1.659 172.928 174.700 -0.190 0.000 1.126 10 T CA -0.660 61.349 62.100 -0.152 0.000 1.040 10 T CB 1.156 69.929 68.868 -0.159 0.000 1.472 10 T HN 0.659 nan 8.240 nan 0.000 0.500 11 I N 1.205 121.651 120.570 -0.207 0.000 2.769 11 I HA 0.525 4.695 4.170 0.000 0.000 0.298 11 I C -1.062 174.967 176.117 -0.147 0.000 1.128 11 I CA -1.287 59.880 61.300 -0.221 0.000 1.031 11 I CB 1.810 39.574 38.000 -0.393 0.000 1.235 11 I HN 0.577 nan 8.210 nan 0.000 0.423 12 L N 5.898 127.061 121.223 -0.101 0.000 2.536 12 L HA 0.235 4.575 4.340 0.000 0.000 0.282 12 L C -0.653 176.215 176.870 -0.002 0.000 1.147 12 L CA 0.419 55.238 54.840 -0.036 0.000 0.936 12 L CB -0.284 41.778 42.059 0.005 0.000 1.279 12 L HN 0.470 nan 8.230 nan 0.000 0.461 13 E N 2.022 122.233 120.200 0.019 0.000 2.361 13 E HA 0.249 4.599 4.350 0.000 0.000 0.270 13 E C -0.982 175.649 176.600 0.051 0.000 0.911 13 E CA -0.333 56.117 56.400 0.084 0.000 0.818 13 E CB 1.325 31.116 29.700 0.153 0.000 1.332 13 E HN 0.325 nan 8.360 nan 0.000 0.402 14 S N 5.645 121.325 115.700 -0.033 0.000 2.564 14 S HA 0.225 4.695 4.470 0.000 0.000 0.278 14 S C -1.826 172.386 174.600 -0.648 0.000 1.333 14 S CA -0.764 57.289 58.200 -0.245 0.000 1.048 14 S CB 0.889 64.037 63.200 -0.086 0.000 0.900 14 S HN 0.521 nan 8.310 nan 0.000 0.505 15 P HA 0.179 nan 4.420 nan 0.000 0.259 15 P C -0.066 176.736 177.300 -0.830 0.000 1.530 15 P CA -0.015 62.500 63.100 -0.974 0.000 1.022 15 P CB -0.006 30.973 31.700 -1.203 0.000 1.514 16 Y N 0.231 120.295 120.300 -0.394 0.000 2.153 16 Y HA -0.002 4.548 4.550 0.000 0.000 0.289 16 Y C 1.433 177.170 175.900 -0.271 0.000 1.127 16 Y CA 1.140 59.106 58.100 -0.224 0.000 1.131 16 Y CB -0.150 38.258 38.460 -0.086 0.000 0.995 16 Y HN -0.244 nan 8.280 nan 0.000 0.505 17 V N 1.249 121.117 119.914 -0.076 0.000 2.612 17 V HA 0.349 4.469 4.120 0.000 0.000 0.301 17 V C -0.707 175.352 176.094 -0.059 0.000 1.059 17 V CA -0.887 61.350 62.300 -0.104 0.000 0.886 17 V CB 1.646 33.400 31.823 -0.115 0.000 1.007 17 V HN 0.070 nan 8.190 nan 0.000 0.426 18 M N 4.692 124.277 119.600 -0.026 0.000 2.518 18 M HA 0.637 5.117 4.480 0.000 0.000 0.300 18 M C -0.710 175.662 176.300 0.120 0.000 1.175 18 M CA -0.839 54.481 55.300 0.033 0.000 0.890 18 M CB 2.460 35.047 32.600 -0.022 0.000 1.710 18 M HN 0.611 nan 8.290 nan 0.000 0.453 19 M N 2.793 122.456 119.600 0.106 0.000 2.146 19 M HA 0.299 4.779 4.480 0.000 0.000 0.352 19 M C -0.720 175.546 176.300 -0.057 0.000 1.343 19 M CA 0.287 55.599 55.300 0.020 0.000 1.115 19 M CB 0.256 32.872 32.600 0.028 0.000 1.657 19 M HN 0.407 nan 8.290 nan 0.000 0.471 20 K N 4.024 124.311 120.400 -0.188 0.000 2.448 20 K HA 0.020 4.340 4.320 0.000 0.000 0.278 20 K C -0.220 176.294 176.600 -0.144 0.000 1.009 20 K CA 0.027 56.136 56.287 -0.298 0.000 0.995 20 K CB 0.340 32.338 32.500 -0.837 0.000 0.917 20 K HN 0.617 nan 8.250 nan 0.000 0.481 21 K N 2.909 123.291 120.400 -0.030 0.000 2.511 21 K HA -0.182 4.138 4.320 0.000 0.000 0.280 21 K C -0.243 176.480 176.600 0.205 0.000 1.008 21 K CA 0.447 56.776 56.287 0.070 0.000 1.050 21 K CB 0.111 32.647 32.500 0.059 0.000 0.889 21 K HN 0.578 nan 8.250 nan 0.000 0.484 22 N N 2.520 121.306 118.700 0.145 0.000 2.741 22 N HA -0.194 4.546 4.740 0.000 0.000 0.250 22 N C -0.818 174.757 175.510 0.109 0.000 1.115 22 N CA 1.009 54.126 53.050 0.112 0.000 0.724 22 N CB -1.346 37.181 38.487 0.068 0.000 1.090 22 N HN 0.638 nan 8.380 nan 0.000 0.558 23 H N -0.560 118.480 119.070 -0.049 0.000 2.672 23 H HA 0.218 4.774 4.556 0.000 0.000 0.277 23 H C 1.159 176.429 175.328 -0.097 0.000 1.074 23 H CA 0.021 56.022 56.048 -0.077 0.000 1.173 23 H CB 0.569 30.266 29.762 -0.107 0.000 1.558 23 H HN 0.182 nan 8.280 nan 0.000 0.539 24 E N 0.082 120.299 120.200 0.029 0.000 2.267 24 E HA -0.138 4.213 4.350 0.000 0.000 0.197 24 E C 1.210 177.798 176.600 -0.020 0.000 0.998 24 E CA 1.151 57.547 56.400 -0.007 0.000 0.830 24 E CB -0.035 29.669 29.700 0.006 0.000 0.751 24 E HN 0.510 nan 8.360 nan 0.000 0.491 25 M N -0.399 119.183 119.600 -0.030 0.000 2.465 25 M HA 0.146 4.626 4.480 0.000 0.000 0.249 25 M C 0.406 176.678 176.300 -0.047 0.000 1.130 25 M CA 0.009 55.288 55.300 -0.035 0.000 1.067 25 M CB 0.437 33.016 32.600 -0.035 0.000 1.394 25 M HN -0.004 nan 8.290 nan 0.000 0.483 26 L N 0.552 121.736 121.223 -0.065 0.000 2.598 26 L HA 0.182 4.522 4.340 0.000 0.000 0.202 26 L C 0.107 176.948 176.870 -0.048 0.000 1.190 26 L CA -0.156 54.642 54.840 -0.069 0.000 0.869 26 L CB 0.134 42.134 42.059 -0.098 0.000 1.529 26 L HN 0.122 nan 8.230 nan 0.000 0.520 27 E N -1.662 118.514 120.200 -0.039 0.000 2.445 27 E HA 0.710 5.060 4.350 0.000 0.000 0.279 27 E C -0.516 176.076 176.600 -0.014 0.000 1.018 27 E CA -0.335 56.050 56.400 -0.024 0.000 0.816 27 E CB 1.024 30.717 29.700 -0.011 0.000 1.356 27 E HN 0.835 nan 8.360 nan 0.000 0.462 28 G N 0.664 109.470 108.800 0.010 0.000 2.728 28 G HA2 -0.236 3.724 3.960 0.000 0.000 0.294 28 G HA3 -0.236 3.724 3.960 0.000 0.000 0.294 28 G C -0.074 174.860 174.900 0.056 0.000 1.342 28 G CA -0.129 44.983 45.100 0.020 0.000 0.866 28 G HN 0.512 nan 8.290 nan 0.000 0.534 29 N N 0.248 118.983 118.700 0.059 0.000 2.381 29 N HA -0.067 4.673 4.740 0.000 0.000 0.182 29 N C 1.877 177.460 175.510 0.121 0.000 1.025 29 N CA 1.108 54.244 53.050 0.143 0.000 0.888 29 N CB -0.134 38.383 38.487 0.051 0.000 0.965 29 N HN 0.636 nan 8.380 nan 0.000 0.438 30 E N 1.650 121.881 120.200 0.051 0.000 2.267 30 E HA -0.130 4.220 4.350 0.000 0.000 0.197 30 E C 1.390 178.003 176.600 0.021 0.000 0.998 30 E CA 0.549 56.981 56.400 0.053 0.000 0.830 30 E CB 0.104 29.840 29.700 0.060 0.000 0.751 30 E HN 0.383 nan 8.360 nan 0.000 0.491 31 R N -0.888 119.557 120.500 -0.092 0.000 2.120 31 R HA -0.103 4.237 4.340 0.000 0.000 0.234 31 R C 0.381 176.412 176.300 -0.448 0.000 1.123 31 R CA 0.812 56.738 56.100 -0.291 0.000 0.975 31 R CB -0.066 29.876 30.300 -0.596 0.000 0.866 31 R HN 0.084 nan 8.270 nan 0.000 0.446 32 Y N 0.629 120.920 120.300 -0.014 0.000 2.419 32 Y HA 0.253 4.803 4.550 0.000 0.000 0.328 32 Y C 0.278 176.147 175.900 -0.051 0.000 1.162 32 Y CA -1.219 56.857 58.100 -0.040 0.000 1.174 32 Y CB 1.093 39.541 38.460 -0.020 0.000 1.228 32 Y HN 0.033 nan 8.280 nan 0.000 0.473 33 E N 0.299 120.547 120.200 0.080 0.000 2.408 33 E HA 0.833 5.184 4.350 0.000 0.000 0.275 33 E C -0.709 175.716 176.600 -0.291 0.000 0.935 33 E CA -1.163 55.233 56.400 -0.006 0.000 0.775 33 E CB 2.605 32.361 29.700 0.092 0.000 1.277 33 E HN 0.877 nan 8.360 nan 0.000 0.455 34 G N 0.172 108.540 108.800 -0.720 0.000 2.361 34 G HA2 -0.136 3.824 3.960 0.000 0.000 0.331 34 G HA3 -0.136 3.824 3.960 0.000 0.000 0.331 34 G C -0.627 173.516 174.900 -1.262 0.000 1.324 34 G CA -0.316 43.891 45.100 -1.489 0.000 0.984 34 G HN 0.621 nan 8.290 nan 0.000 0.586 35 Y N -0.070 119.389 120.300 -1.402 0.000 2.128 35 Y HA -0.124 4.426 4.550 0.000 0.000 0.284 35 Y C 2.968 178.750 175.900 -0.196 0.000 1.154 35 Y CA 3.113 60.866 58.100 -0.579 0.000 1.149 35 Y CB -0.358 37.975 38.460 -0.211 0.000 0.976 35 Y HN 0.554 nan 8.280 nan 0.000 0.505 36 C N -1.070 118.283 119.300 0.087 0.000 2.448 36 C HA -0.049 4.411 4.460 0.000 0.000 0.280 36 C C 2.723 177.650 174.990 -0.106 0.000 1.398 36 C CA 0.766 59.799 59.018 0.026 0.000 1.774 36 C CB -1.102 26.699 27.740 0.101 0.000 1.888 36 C HN 0.490 nan 8.230 nan 0.000 0.519 37 V N 1.099 120.939 119.914 -0.123 0.000 2.379 37 V HA -0.149 3.971 4.120 0.000 0.000 0.245 37 V C 2.056 178.126 176.094 -0.039 0.000 1.044 37 V CA 2.045 64.313 62.300 -0.053 0.000 1.036 37 V CB -0.593 31.217 31.823 -0.021 0.000 0.664 37 V HN 0.429 nan 8.190 nan 0.000 0.453 38 D N -0.007 120.353 120.400 -0.068 0.000 2.117 38 D HA -0.120 4.520 4.640 0.000 0.000 0.198 38 D C 1.929 178.156 176.300 -0.121 0.000 0.982 38 D CA 0.970 54.955 54.000 -0.026 0.000 0.828 38 D CB -0.254 40.582 40.800 0.061 0.000 0.967 38 D HN 0.323 nan 8.370 nan 0.000 0.464 39 L N 0.986 122.065 121.223 -0.241 0.000 2.017 39 L HA -0.051 4.289 4.340 0.000 0.000 0.208 39 L C 2.099 178.831 176.870 -0.229 0.000 1.073 39 L CA 1.759 56.427 54.840 -0.286 0.000 0.745 39 L CB -0.858 40.945 42.059 -0.426 0.000 0.894 39 L HN -0.020 nan 8.230 nan 0.000 0.432 40 A N -0.446 122.238 122.820 -0.227 0.000 1.940 40 A HA -0.161 4.159 4.320 0.000 0.000 0.219 40 A C 2.452 179.782 177.584 -0.423 0.000 1.176 40 A CA 1.987 53.828 52.037 -0.327 0.000 0.631 40 A CB -1.188 17.628 19.000 -0.306 0.000 0.814 40 A HN 0.600 nan 8.150 nan 0.000 0.446 41 A N -0.672 122.035 122.820 -0.188 0.000 1.902 41 A HA -0.140 4.180 4.320 0.000 0.000 0.217 41 A C 2.011 179.530 177.584 -0.108 0.000 1.181 41 A CA 1.623 53.625 52.037 -0.059 0.000 0.623 41 A CB -0.405 18.630 19.000 0.059 0.000 0.818 41 A HN 0.477 nan 8.150 nan 0.000 0.443 42 E N -0.143 120.005 120.200 -0.086 0.000 2.072 42 E HA -0.128 4.222 4.350 0.000 0.000 0.191 42 E C 2.073 178.683 176.600 0.016 0.000 0.985 42 E CA 0.856 57.255 56.400 -0.002 0.000 0.801 42 E CB -0.304 29.410 29.700 0.024 0.000 0.750 42 E HN 0.531 nan 8.360 nan 0.000 0.452 43 I N 1.104 121.610 120.570 -0.106 0.000 2.226 43 I HA -0.225 3.945 4.170 0.000 0.000 0.245 43 I C 2.430 178.351 176.117 -0.327 0.000 1.100 43 I CA 1.113 62.343 61.300 -0.116 0.000 1.374 43 I CB -1.383 36.561 38.000 -0.093 0.000 1.057 43 I HN -0.050 nan 8.210 nan 0.000 0.413 44 A N 0.458 122.901 122.820 -0.627 0.000 1.969 44 A HA -0.227 4.093 4.320 0.000 0.000 0.218 44 A C 2.454 179.644 177.584 -0.657 0.000 1.169 44 A CA 1.668 52.957 52.037 -1.247 0.000 0.635 44 A CB -0.491 17.956 19.000 -0.922 0.000 0.810 44 A HN 0.394 nan 8.150 nan 0.000 0.445 45 K N -1.154 119.042 120.400 -0.339 0.000 2.057 45 K HA -0.178 4.142 4.320 0.000 0.000 0.206 45 K C 1.899 178.329 176.600 -0.283 0.000 1.050 45 K CA 1.425 57.555 56.287 -0.263 0.000 0.935 45 K CB -0.292 32.063 32.500 -0.241 0.000 0.715 45 K HN 0.634 nan 8.250 nan 0.000 0.439 46 H N -0.856 118.118 119.070 -0.160 0.000 2.462 46 H HA -0.030 4.526 4.556 0.000 0.000 0.292 46 H C 1.828 177.109 175.328 -0.077 0.000 1.049 46 H CA 1.256 57.247 56.048 -0.095 0.000 1.334 46 H CB 0.173 29.893 29.762 -0.070 0.000 1.404 46 H HN 0.319 nan 8.280 nan 0.000 0.544 47 C N -0.191 119.092 119.300 -0.028 0.000 2.799 47 C HA 0.275 4.735 4.460 0.000 0.000 0.267 47 C C 1.543 176.561 174.990 0.048 0.000 1.257 47 C CA 0.461 59.513 59.018 0.057 0.000 1.702 47 C CB -0.475 27.404 27.740 0.231 0.000 1.934 47 C HN 0.763 nan 8.230 nan 0.000 0.594 48 G N 2.006 110.744 108.800 -0.102 0.000 2.314 48 G HA2 -0.229 3.731 3.960 0.000 0.000 0.292 48 G HA3 -0.229 3.731 3.960 0.000 0.000 0.292 48 G C -0.370 174.575 174.900 0.076 0.000 1.059 48 G CA 0.595 45.672 45.100 -0.039 0.000 0.982 48 G HN 0.772 nan 8.290 nan 0.000 0.505 49 F N -1.989 117.995 119.950 0.056 0.000 2.613 49 F HA 0.886 5.413 4.527 0.000 0.000 0.314 49 F C -0.227 175.660 175.800 0.145 0.000 1.075 49 F CA -2.491 55.554 58.000 0.076 0.000 0.945 49 F CB 1.273 40.310 39.000 0.061 0.000 1.310 49 F HN 0.024 nan 8.300 nan 0.000 0.467 50 K N 1.431 122.091 120.400 0.433 0.000 2.098 50 K HA 0.558 4.878 4.320 0.000 0.000 0.258 50 K C -1.582 175.297 176.600 0.466 0.000 0.973 50 K CA -0.763 55.713 56.287 0.316 0.000 0.898 50 K CB 1.656 34.226 32.500 0.116 0.000 1.057 50 K HN 0.781 nan 8.250 nan 0.000 0.447 51 Y N -1.395 119.026 120.300 0.202 0.000 2.615 51 Y HA 0.541 5.091 4.550 0.000 0.000 0.341 51 Y C -1.309 174.649 175.900 0.097 0.000 1.089 51 Y CA -1.475 56.730 58.100 0.174 0.000 1.049 51 Y CB 1.260 39.883 38.460 0.271 0.000 1.296 51 Y HN 0.346 nan 8.280 nan 0.000 0.470 52 K N 2.567 123.046 120.400 0.132 0.000 2.502 52 K HA 0.547 4.867 4.320 0.000 0.000 0.254 52 K C -1.811 174.874 176.600 0.142 0.000 0.947 52 K CA -0.551 55.768 56.287 0.054 0.000 0.834 52 K CB 1.087 33.608 32.500 0.036 0.000 1.112 52 K HN 0.881 nan 8.250 nan 0.000 0.427 53 L N 4.041 125.355 121.223 0.151 0.000 2.360 53 L HA 0.289 4.629 4.340 0.000 0.000 0.276 53 L C 0.280 177.153 176.870 0.006 0.000 1.121 53 L CA -0.180 54.713 54.840 0.088 0.000 0.845 53 L CB 1.056 43.149 42.059 0.057 0.000 1.143 53 L HN 0.765 nan 8.230 nan 0.000 0.452 54 T N 0.751 115.273 114.554 -0.053 0.000 2.893 54 T HA 0.591 4.941 4.350 0.000 0.000 0.293 54 T C -0.415 174.213 174.700 -0.120 0.000 1.027 54 T CA -0.877 61.192 62.100 -0.051 0.000 0.988 54 T CB 1.911 70.773 68.868 -0.010 0.000 1.043 54 T HN 0.149 nan 8.240 nan 0.000 0.461 55 I N 2.925 123.433 120.570 -0.104 0.000 2.365 55 I HA 0.252 4.422 4.170 0.000 0.000 0.291 55 I C 1.016 177.091 176.117 -0.070 0.000 1.004 55 I CA -1.095 60.136 61.300 -0.116 0.000 1.311 55 I CB 1.312 39.266 38.000 -0.076 0.000 1.401 55 I HN 0.680 nan 8.210 nan 0.000 0.491 56 V N 7.587 127.448 119.914 -0.088 0.000 2.584 56 V HA 0.028 4.148 4.120 0.000 0.000 0.303 56 V C 1.633 177.704 176.094 -0.038 0.000 1.035 56 V CA 0.917 63.178 62.300 -0.064 0.000 1.172 56 V CB 0.863 32.631 31.823 -0.092 0.000 0.896 56 V HN 1.045 nan 8.190 nan 0.000 0.486 57 G N 5.243 114.035 108.800 -0.014 0.000 2.513 57 G HA2 -0.292 3.668 3.960 0.000 0.000 0.219 57 G HA3 -0.292 3.668 3.960 0.000 0.000 0.219 57 G C 0.883 175.784 174.900 0.001 0.000 1.160 57 G CA 1.058 46.157 45.100 -0.001 0.000 0.767 57 G HN 1.036 nan 8.290 nan 0.000 0.571 58 D N -0.717 119.686 120.400 0.004 0.000 2.339 58 D HA 0.237 4.877 4.640 0.000 0.000 0.217 58 D C 1.684 177.985 176.300 0.002 0.000 1.050 58 D CA 0.549 54.556 54.000 0.011 0.000 0.856 58 D CB -0.645 40.171 40.800 0.027 0.000 0.922 58 D HN 0.581 nan 8.370 nan 0.000 0.518 59 G N 0.339 109.124 108.800 -0.025 0.000 2.179 59 G HA2 -0.335 3.626 3.960 0.000 0.000 0.257 59 G HA3 -0.335 3.626 3.960 0.000 0.000 0.257 59 G C 0.046 174.905 174.900 -0.068 0.000 1.010 59 G CA 0.553 45.622 45.100 -0.051 0.000 0.736 59 G HN 0.503 nan 8.290 nan 0.000 0.513 60 K N -1.614 118.755 120.400 -0.052 0.000 2.221 60 K HA 0.610 4.930 4.320 0.000 0.000 0.243 60 K C 0.607 177.164 176.600 -0.071 0.000 0.968 60 K CA -1.067 55.219 56.287 -0.002 0.000 0.846 60 K CB 1.159 33.708 32.500 0.081 0.000 1.141 60 K HN 0.004 nan 8.250 nan 0.000 0.434 61 Y N 0.507 120.846 120.300 0.066 0.000 2.206 61 Y HA 0.073 4.623 4.550 0.000 0.000 0.292 61 Y C 1.129 177.091 175.900 0.104 0.000 1.123 61 Y CA 1.098 59.236 58.100 0.063 0.000 1.142 61 Y CB 0.495 38.990 38.460 0.059 0.000 1.006 61 Y HN 0.807 nan 8.280 nan 0.000 0.518 62 G N -0.722 108.259 108.800 0.302 0.000 2.380 62 G HA2 0.485 4.445 3.960 0.000 0.000 0.250 62 G HA3 0.485 4.445 3.960 0.000 0.000 0.250 62 G C -1.735 173.399 174.900 0.390 0.000 1.578 62 G CA -0.488 44.809 45.100 0.328 0.000 0.974 62 G HN 0.444 nan 8.290 nan 0.000 0.680 63 A N 2.313 125.320 122.820 0.312 0.000 2.594 63 A HA 0.929 5.249 4.320 0.000 0.000 0.295 63 A C -0.362 177.012 177.584 -0.351 0.000 1.071 63 A CA -0.773 51.294 52.037 0.050 0.000 0.685 63 A CB 1.814 20.820 19.000 0.009 0.000 1.285 63 A HN 1.075 nan 8.150 nan 0.000 0.405 64 R N 1.363 121.306 120.500 -0.929 0.000 2.265 64 R HA 0.269 4.609 4.340 0.000 0.000 0.319 64 R C -0.993 175.011 176.300 -0.493 0.000 1.006 64 R CA -0.502 54.936 56.100 -1.103 0.000 0.880 64 R CB 0.762 30.068 30.300 -1.656 0.000 1.077 64 R HN 0.844 nan 8.270 nan 0.000 0.454 65 D N 3.295 123.507 120.400 -0.314 0.000 2.425 65 D HA 0.009 4.649 4.640 0.000 0.000 0.247 65 D C 0.678 176.882 176.300 -0.160 0.000 1.147 65 D CA 0.268 54.163 54.000 -0.175 0.000 0.879 65 D CB 1.641 42.379 40.800 -0.104 0.000 1.179 65 D HN 0.682 nan 8.370 nan 0.000 0.456 66 A N 3.954 126.704 122.820 -0.117 0.000 1.933 66 A HA -0.223 4.097 4.320 0.000 0.000 0.218 66 A C 1.698 179.245 177.584 -0.062 0.000 1.175 66 A CA 2.068 54.053 52.037 -0.087 0.000 0.628 66 A CB -0.328 18.638 19.000 -0.058 0.000 0.814 66 A HN 0.788 nan 8.150 nan 0.000 0.444 67 D N -0.823 119.546 120.400 -0.052 0.000 2.110 67 D HA -0.138 4.502 4.640 0.000 0.000 0.202 67 D C 1.788 178.067 176.300 -0.035 0.000 0.975 67 D CA 2.178 56.156 54.000 -0.036 0.000 0.839 67 D CB -0.771 40.012 40.800 -0.028 0.000 0.996 67 D HN 0.370 nan 8.370 nan 0.000 0.464 68 T N -3.976 110.553 114.554 -0.041 0.000 3.067 68 T HA 0.138 4.488 4.350 0.000 0.000 0.257 68 T C 0.838 175.519 174.700 -0.032 0.000 1.105 68 T CA 0.072 62.152 62.100 -0.032 0.000 1.104 68 T CB -0.092 68.757 68.868 -0.031 0.000 0.925 68 T HN 0.018 nan 8.240 nan 0.000 0.498 69 K N 0.369 120.728 120.400 -0.068 0.000 3.274 69 K HA -0.114 4.206 4.320 0.000 0.000 0.300 69 K C -0.166 176.390 176.600 -0.074 0.000 1.230 69 K CA 0.398 56.631 56.287 -0.090 0.000 0.884 69 K CB -2.564 29.919 32.500 -0.028 0.000 1.242 69 K HN 0.600 nan 8.250 nan 0.000 0.467 70 I N 0.361 120.902 120.570 -0.048 0.000 2.385 70 I HA 0.181 4.351 4.170 0.000 0.000 0.294 70 I C 0.632 176.776 176.117 0.046 0.000 0.988 70 I CA -0.762 60.590 61.300 0.087 0.000 1.265 70 I CB 0.574 38.607 38.000 0.055 0.000 1.388 70 I HN -0.048 nan 8.210 nan 0.000 0.480 71 W N 6.001 127.451 121.300 0.250 0.000 2.272 71 W HA 0.194 4.854 4.660 0.000 0.000 0.318 71 W C 0.424 177.061 176.519 0.197 0.000 1.255 71 W CA -0.049 57.394 57.345 0.164 0.000 1.200 71 W CB 0.547 30.037 29.460 0.050 0.000 1.170 71 W HN 0.523 nan 8.180 nan 0.000 0.549 72 N N 1.440 120.342 118.700 0.337 0.000 2.813 72 N HA 0.796 5.536 4.740 0.000 0.000 0.320 72 N C 0.521 176.164 175.510 0.222 0.000 1.315 72 N CA -0.049 53.140 53.050 0.231 0.000 0.871 72 N CB 0.006 38.571 38.487 0.130 0.000 1.241 72 N HN 0.687 nan 8.380 nan 0.000 0.602 73 G N -0.732 108.151 108.800 0.138 0.000 2.641 73 G HA2 -0.311 3.649 3.960 0.000 0.000 0.254 73 G HA3 -0.311 3.649 3.960 0.000 0.000 0.254 73 G C 0.613 175.552 174.900 0.064 0.000 1.315 73 G CA 0.511 45.666 45.100 0.091 0.000 0.907 73 G HN 0.673 nan 8.290 nan 0.000 0.572 74 M N -0.576 119.034 119.600 0.016 0.000 2.159 74 M HA -0.095 4.385 4.480 0.000 0.000 0.263 74 M C 2.790 179.074 176.300 -0.026 0.000 1.063 74 M CA 1.963 57.252 55.300 -0.020 0.000 1.110 74 M CB -0.545 32.025 32.600 -0.050 0.000 1.374 74 M HN 0.386 nan 8.290 nan 0.000 0.411 75 V N 0.376 120.293 119.914 0.004 0.000 2.287 75 V HA -0.224 3.897 4.120 0.000 0.000 0.248 75 V C 2.599 178.613 176.094 -0.134 0.000 1.053 75 V CA 2.260 64.490 62.300 -0.117 0.000 1.027 75 V CB -1.730 30.032 31.823 -0.101 0.000 0.646 75 V HN 0.633 nan 8.190 nan 0.000 0.447 76 G N -0.523 108.319 108.800 0.070 0.000 2.440 76 G HA2 -0.237 3.723 3.960 0.000 0.000 0.218 76 G HA3 -0.237 3.723 3.960 0.000 0.000 0.218 76 G C 1.440 176.391 174.900 0.085 0.000 1.154 76 G CA 0.866 46.054 45.100 0.147 0.000 0.767 76 G HN 0.586 nan 8.290 nan 0.000 0.552 77 E N 0.105 120.339 120.200 0.056 0.000 2.110 77 E HA -0.070 4.280 4.350 0.000 0.000 0.193 77 E C 2.566 179.143 176.600 -0.039 0.000 0.988 77 E CA 0.597 57.018 56.400 0.036 0.000 0.804 77 E CB -0.169 29.534 29.700 0.005 0.000 0.745 77 E HN 0.437 nan 8.360 nan 0.000 0.458 78 L N 0.398 121.548 121.223 -0.121 0.000 2.044 78 L HA -0.122 4.218 4.340 0.000 0.000 0.205 78 L C 2.533 179.259 176.870 -0.240 0.000 1.075 78 L CA 0.525 55.258 54.840 -0.178 0.000 0.747 78 L CB -0.376 41.544 42.059 -0.231 0.000 0.903 78 L HN -0.007 nan 8.230 nan 0.000 0.435 79 V N -0.936 118.754 119.914 -0.373 0.000 2.392 79 V HA -0.294 3.826 4.120 0.000 0.000 0.249 79 V C 1.798 177.572 176.094 -0.533 0.000 1.059 79 V CA 1.770 63.738 62.300 -0.553 0.000 1.051 79 V CB -0.633 30.678 31.823 -0.853 0.000 0.658 79 V HN 0.374 nan 8.190 nan 0.000 0.455 80 Y N 0.099 120.377 120.300 -0.038 0.000 2.468 80 Y HA 0.471 5.021 4.550 0.000 0.000 0.268 80 Y C 1.806 177.690 175.900 -0.026 0.000 1.177 80 Y CA -0.020 58.070 58.100 -0.016 0.000 1.265 80 Y CB -0.218 38.247 38.460 0.009 0.000 1.103 80 Y HN 0.300 nan 8.280 nan 0.000 0.522 81 G N 0.274 109.086 108.800 0.021 0.000 2.160 81 G HA2 -0.282 3.678 3.960 0.000 0.000 0.244 81 G HA3 -0.282 3.678 3.960 0.000 0.000 0.244 81 G C 1.245 176.153 174.900 0.014 0.000 1.022 81 G CA 0.381 45.482 45.100 0.002 0.000 0.741 81 G HN 0.235 nan 8.290 nan 0.000 0.508 82 K N -0.487 119.929 120.400 0.027 0.000 2.314 82 K HA 0.495 4.815 4.320 0.000 0.000 0.198 82 K C 1.273 177.870 176.600 -0.006 0.000 1.045 82 K CA 1.249 57.549 56.287 0.022 0.000 0.988 82 K CB 0.376 32.903 32.500 0.044 0.000 0.783 82 K HN 1.054 nan 8.250 nan 0.000 0.484 83 A N 0.642 123.445 122.820 -0.028 0.000 2.479 83 A HA 0.459 4.779 4.320 0.000 0.000 0.296 83 A C -0.401 177.139 177.584 -0.073 0.000 1.121 83 A CA -0.629 51.380 52.037 -0.047 0.000 0.743 83 A CB 1.234 20.203 19.000 -0.051 0.000 1.323 83 A HN -0.077 nan 8.150 nan 0.000 0.415 84 D N -0.322 120.025 120.400 -0.087 0.000 2.380 84 D HA 0.227 4.867 4.640 0.000 0.000 0.212 84 D C 0.002 176.215 176.300 -0.145 0.000 1.021 84 D CA 1.086 55.013 54.000 -0.122 0.000 0.884 84 D CB 0.857 41.570 40.800 -0.145 0.000 1.001 84 D HN 0.460 nan 8.370 nan 0.000 0.506 85 I N -0.241 120.253 120.570 -0.127 0.000 2.842 85 I HA 0.443 4.613 4.170 0.000 0.000 0.297 85 I C -2.060 174.003 176.117 -0.090 0.000 1.380 85 I CA -0.829 60.398 61.300 -0.122 0.000 1.018 85 I CB 2.149 40.066 38.000 -0.139 0.000 1.311 85 I HN -0.192 nan 8.210 nan 0.000 0.439 86 A N 7.883 130.655 122.820 -0.080 0.000 2.304 86 A HA 0.789 5.109 4.320 0.000 0.000 0.314 86 A C -1.039 176.536 177.584 -0.015 0.000 1.187 86 A CA -0.415 51.589 52.037 -0.055 0.000 0.810 86 A CB 0.623 19.587 19.000 -0.060 0.000 1.183 86 A HN 0.565 nan 8.150 nan 0.000 0.487 87 I N 2.635 123.186 120.570 -0.032 0.000 2.464 87 I HA 0.599 4.769 4.170 0.000 0.000 0.277 87 I C 0.225 176.322 176.117 -0.033 0.000 1.040 87 I CA 0.076 61.355 61.300 -0.035 0.000 1.153 87 I CB 1.165 39.109 38.000 -0.093 0.000 1.274 87 I HN 0.795 nan 8.210 nan 0.000 0.469 88 A N 7.551 130.387 122.820 0.027 0.000 2.564 88 A HA 0.716 5.036 4.320 0.000 0.000 0.291 88 A C -2.806 174.718 177.584 -0.099 0.000 1.102 88 A CA -0.920 51.091 52.037 -0.044 0.000 0.660 88 A CB 1.320 20.272 19.000 -0.080 0.000 1.283 88 A HN 0.333 nan 8.150 nan 0.000 0.430 89 P HA 0.284 nan 4.420 nan 0.000 0.230 89 P C -0.860 175.936 177.300 -0.839 0.000 1.791 89 P CA 0.180 62.488 63.100 -1.319 0.000 1.020 89 P CB -0.374 30.269 31.700 -1.761 0.000 1.977 90 L N 2.202 123.255 121.223 -0.283 0.000 2.257 90 L HA 0.339 4.679 4.340 0.000 0.000 0.290 90 L C 0.079 177.010 176.870 0.102 0.000 1.044 90 L CA 0.084 54.967 54.840 0.073 0.000 0.810 90 L CB 0.883 43.100 42.059 0.264 0.000 1.193 90 L HN -0.041 nan 8.230 nan 0.000 0.425 91 T N 6.334 120.938 114.554 0.083 0.000 2.870 91 T HA 0.341 4.691 4.350 0.000 0.000 0.300 91 T C 0.539 175.074 174.700 -0.274 0.000 0.989 91 T CA 0.007 62.106 62.100 -0.001 0.000 1.139 91 T CB 0.103 68.957 68.868 -0.023 0.000 0.920 91 T HN 0.407 nan 8.240 nan 0.000 0.537 92 I N 4.474 124.700 120.570 -0.572 0.000 2.436 92 I HA 0.208 4.378 4.170 0.000 0.000 0.289 92 I C 1.098 176.958 176.117 -0.427 0.000 1.083 92 I CA -0.038 60.659 61.300 -1.005 0.000 1.372 92 I CB 0.128 37.624 38.000 -0.839 0.000 1.408 92 I HN 0.719 nan 8.210 nan 0.000 0.516 93 T N 2.783 117.198 114.554 -0.231 0.000 2.901 93 T HA 0.325 4.675 4.350 0.000 0.000 0.293 93 T C 0.463 175.185 174.700 0.037 0.000 1.084 93 T CA -0.893 61.177 62.100 -0.049 0.000 1.008 93 T CB 1.885 70.772 68.868 0.032 0.000 1.170 93 T HN 0.353 nan 8.240 nan 0.000 0.509 94 L N 2.520 123.764 121.223 0.035 0.000 1.994 94 L HA -0.015 4.326 4.340 0.000 0.000 0.208 94 L C 2.703 179.634 176.870 0.102 0.000 1.071 94 L CA 2.605 57.478 54.840 0.056 0.000 0.745 94 L CB -1.028 41.051 42.059 0.032 0.000 0.892 94 L HN 0.795 nan 8.230 nan 0.000 0.431 95 V N -2.281 117.714 119.914 0.135 0.000 2.490 95 V HA -0.238 3.882 4.120 0.000 0.000 0.250 95 V C 2.562 178.809 176.094 0.254 0.000 1.061 95 V CA 1.959 64.391 62.300 0.221 0.000 1.064 95 V CB -1.049 30.935 31.823 0.267 0.000 0.670 95 V HN 0.492 nan 8.190 nan 0.000 0.461 96 R N 0.353 120.980 120.500 0.212 0.000 2.075 96 R HA -0.029 4.311 4.340 0.000 0.000 0.226 96 R C 2.437 178.750 176.300 0.021 0.000 1.114 96 R CA 1.452 57.587 56.100 0.059 0.000 0.972 96 R CB -0.318 30.143 30.300 0.268 0.000 0.869 96 R HN 0.648 nan 8.270 nan 0.000 0.437 97 E N 1.105 121.424 120.200 0.199 0.000 2.409 97 E HA -0.167 4.183 4.350 0.000 0.000 0.198 97 E C 1.137 177.747 176.600 0.017 0.000 1.024 97 E CA 0.876 57.369 56.400 0.155 0.000 0.861 97 E CB 0.213 30.046 29.700 0.221 0.000 0.788 97 E HN 0.323 nan 8.360 nan 0.000 0.521 98 E N -0.786 119.420 120.200 0.011 0.000 2.358 98 E HA -0.100 4.250 4.350 0.000 0.000 0.195 98 E C 1.715 178.273 176.600 -0.069 0.000 1.010 98 E CA 1.029 57.428 56.400 -0.002 0.000 0.856 98 E CB 0.560 30.292 29.700 0.054 0.000 0.795 98 E HN 0.335 nan 8.360 nan 0.000 0.504 99 V N -1.782 118.021 119.914 -0.186 0.000 3.572 99 V HA 0.279 4.399 4.120 0.000 0.000 0.260 99 V C 0.662 176.540 176.094 -0.361 0.000 1.324 99 V CA -0.310 61.807 62.300 -0.304 0.000 1.068 99 V CB -0.113 31.386 31.823 -0.539 0.000 0.837 99 V HN 0.104 nan 8.190 nan 0.000 0.450 100 I N -2.570 117.772 120.570 -0.380 0.000 3.174 100 I HA 0.749 4.919 4.170 0.000 0.000 0.313 100 I C -1.551 174.347 176.117 -0.365 0.000 1.155 100 I CA -0.823 60.233 61.300 -0.408 0.000 0.977 100 I CB 2.192 39.861 38.000 -0.552 0.000 1.248 100 I HN -0.188 nan 8.210 nan 0.000 0.453 101 D N 1.827 122.021 120.400 -0.343 0.000 2.163 101 D HA 0.563 5.203 4.640 0.000 0.000 0.248 101 D C -1.293 174.821 176.300 -0.309 0.000 1.035 101 D CA 0.246 54.112 54.000 -0.222 0.000 0.872 101 D CB 1.910 42.636 40.800 -0.123 0.000 1.183 101 D HN 0.281 nan 8.370 nan 0.000 0.445 102 F N 0.376 120.307 119.950 -0.032 0.000 2.546 102 F HA 0.272 4.799 4.527 0.000 0.000 0.320 102 F C 1.033 176.840 175.800 0.012 0.000 1.076 102 F CA -0.795 57.201 58.000 -0.006 0.000 0.928 102 F CB 1.548 40.543 39.000 -0.008 0.000 1.189 102 F HN 0.138 nan 8.300 nan 0.000 0.465 103 S N 2.035 117.903 115.700 0.280 0.000 2.655 103 S HA 0.439 4.909 4.470 0.000 0.000 0.265 103 S C -0.123 174.572 174.600 0.158 0.000 1.240 103 S CA -1.030 57.278 58.200 0.179 0.000 0.986 103 S CB 0.710 64.021 63.200 0.184 0.000 0.985 103 S HN 0.387 nan 8.310 nan 0.000 0.562 104 K N 1.958 122.421 120.400 0.104 0.000 2.380 104 K HA 0.246 4.566 4.320 0.000 0.000 0.267 104 K C -2.264 174.378 176.600 0.069 0.000 0.990 104 K CA -1.654 54.668 56.287 0.058 0.000 0.946 104 K CB -0.327 32.200 32.500 0.044 0.000 0.937 104 K HN 0.551 nan 8.250 nan 0.000 0.491 105 P HA -0.029 nan 4.420 nan 0.000 0.268 105 P C 0.073 177.388 177.300 0.024 0.000 1.205 105 P CA 0.156 63.209 63.100 -0.079 0.000 0.771 105 P CB 0.160 31.749 31.700 -0.184 0.000 0.858 106 F N 0.448 120.451 119.950 0.087 0.000 2.678 106 F HA 0.557 5.084 4.527 0.000 0.000 0.305 106 F C 0.453 176.332 175.800 0.132 0.000 1.090 106 F CA -0.561 57.513 58.000 0.123 0.000 1.272 106 F CB 0.236 39.346 39.000 0.184 0.000 1.060 106 F HN 0.113 nan 8.300 nan 0.000 0.576 107 M N 0.538 119.976 119.600 -0.269 0.000 2.414 107 M HA 0.481 4.961 4.480 0.000 0.000 0.287 107 M C -1.643 174.415 176.300 -0.404 0.000 1.181 107 M CA -0.241 54.917 55.300 -0.237 0.000 0.933 107 M CB 2.097 34.599 32.600 -0.164 0.000 1.732 107 M HN -0.099 nan 8.290 nan 0.000 0.486 108 S N 5.105 120.615 115.700 -0.317 0.000 2.509 108 S HA 0.923 5.393 4.470 0.000 0.000 0.297 108 S C -1.059 173.321 174.600 -0.367 0.000 1.118 108 S CA -0.792 57.209 58.200 -0.331 0.000 1.074 108 S CB 1.530 64.603 63.200 -0.211 0.000 1.038 108 S HN 0.600 nan 8.310 nan 0.000 0.498 109 L N -0.516 120.468 121.223 -0.398 0.000 2.947 109 L HA 1.013 5.354 4.340 0.000 0.000 0.272 109 L C -0.449 176.238 176.870 -0.306 0.000 1.071 109 L CA -0.826 53.805 54.840 -0.348 0.000 0.987 109 L CB 0.836 42.631 42.059 -0.441 0.000 1.577 109 L HN 0.802 nan 8.230 nan 0.000 0.373 110 G N -0.340 108.305 108.800 -0.260 0.000 2.660 110 G HA2 0.607 4.567 3.960 0.000 0.000 0.290 110 G HA3 0.607 4.567 3.960 0.000 0.000 0.290 110 G C -1.396 173.346 174.900 -0.263 0.000 1.432 110 G CA -0.813 44.124 45.100 -0.272 0.000 0.807 110 G HN 0.611 nan 8.290 nan 0.000 0.485 111 I N 1.594 121.948 120.570 -0.360 0.000 2.648 111 I HA 0.338 4.508 4.170 0.000 0.000 0.284 111 I C 0.904 176.887 176.117 -0.223 0.000 1.153 111 I CA 0.335 61.436 61.300 -0.331 0.000 1.426 111 I CB 1.142 38.812 38.000 -0.551 0.000 1.381 111 I HN 0.609 nan 8.210 nan 0.000 0.571 112 S N 6.188 121.807 115.700 -0.136 0.000 2.697 112 S HA 0.728 5.198 4.470 0.000 0.000 0.289 112 S C -0.760 173.811 174.600 -0.050 0.000 1.149 112 S CA -0.964 57.191 58.200 -0.074 0.000 0.850 112 S CB 1.797 64.973 63.200 -0.040 0.000 1.151 112 S HN 0.396 nan 8.310 nan 0.000 0.491 113 I N 1.420 121.977 120.570 -0.022 0.000 2.378 113 I HA 0.414 4.584 4.170 0.000 0.000 0.291 113 I C -0.398 175.729 176.117 0.016 0.000 0.992 113 I CA -0.502 60.788 61.300 -0.017 0.000 1.154 113 I CB 1.769 39.754 38.000 -0.026 0.000 1.315 113 I HN 0.640 nan 8.210 nan 0.000 0.448 114 M N 8.516 128.143 119.600 0.045 0.000 2.268 114 M HA 0.648 5.128 4.480 0.000 0.000 0.344 114 M C -1.157 175.192 176.300 0.080 0.000 1.106 114 M CA -0.493 54.863 55.300 0.094 0.000 1.010 114 M CB 1.334 34.043 32.600 0.182 0.000 1.649 114 M HN 0.632 nan 8.290 nan 0.000 0.443 115 I N 0.855 121.464 120.570 0.066 0.000 3.002 115 I HA 0.596 4.766 4.170 0.000 0.000 0.310 115 I C -1.106 175.049 176.117 0.064 0.000 1.087 115 I CA -1.130 60.202 61.300 0.054 0.000 1.017 115 I CB 1.969 39.985 38.000 0.027 0.000 1.226 115 I HN 0.681 nan 8.210 nan 0.000 0.443 116 K N 2.833 123.271 120.400 0.064 0.000 2.249 116 K HA 0.282 4.602 4.320 0.000 0.000 0.280 116 K C -0.396 176.230 176.600 0.043 0.000 1.033 116 K CA -0.472 55.850 56.287 0.059 0.000 0.946 116 K CB 0.790 33.327 32.500 0.062 0.000 1.005 116 K HN 0.580 nan 8.250 nan 0.000 0.469 117 K N 1.723 122.145 120.400 0.037 0.000 2.511 117 K HA -0.073 4.247 4.320 0.000 0.000 0.280 117 K C 0.784 177.399 176.600 0.025 0.000 1.008 117 K CA 1.255 57.559 56.287 0.029 0.000 1.050 117 K CB 0.259 32.775 32.500 0.026 0.000 0.889 117 K HN 0.977 nan 8.250 nan 0.000 0.484 118 G N 1.621 110.434 108.800 0.021 0.000 2.213 118 G HA2 -0.288 3.672 3.960 0.000 0.000 0.226 118 G HA3 -0.288 3.672 3.960 0.000 0.000 0.226 118 G C 0.290 175.200 174.900 0.016 0.000 0.992 118 G CA 0.247 45.357 45.100 0.017 0.000 0.632 118 G HN 0.742 nan 8.290 nan 0.000 0.511 119 T N 1.309 115.874 114.554 0.019 0.000 2.870 119 T HA 0.541 4.891 4.350 0.000 0.000 0.300 119 T C -1.307 173.396 174.700 0.006 0.000 0.989 119 T CA -0.620 61.489 62.100 0.015 0.000 1.139 119 T CB 1.542 70.422 68.868 0.020 0.000 0.920 119 T HN 0.195 nan 8.240 nan 0.000 0.537 120 P HA 0.270 nan 4.420 nan 0.000 0.235 120 P C -0.950 176.342 177.300 -0.013 0.000 1.720 120 P CA -0.199 62.899 63.100 -0.004 0.000 1.003 120 P CB -0.521 31.177 31.700 -0.003 0.000 1.968 121 I N 1.603 122.164 120.570 -0.016 0.000 2.571 121 I HA 0.183 4.353 4.170 0.000 0.000 0.289 121 I C 0.828 176.932 176.117 -0.022 0.000 1.115 121 I CA -0.551 60.731 61.300 -0.030 0.000 1.045 121 I CB 2.510 40.482 38.000 -0.047 0.000 1.238 121 I HN 0.038 nan 8.210 nan 0.000 0.424 122 E N 3.810 123.997 120.200 -0.023 0.000 2.541 122 E HA 0.180 4.530 4.350 0.000 0.000 0.219 122 E C -0.196 176.398 176.600 -0.011 0.000 0.922 122 E CA 0.200 56.592 56.400 -0.012 0.000 1.095 122 E CB 0.767 30.462 29.700 -0.008 0.000 1.112 122 E HN 0.666 nan 8.360 nan 0.000 0.516 123 S N -1.880 113.808 115.700 -0.019 0.000 2.636 123 S HA 0.673 5.143 4.470 0.000 0.000 0.268 123 S C 0.896 175.488 174.600 -0.014 0.000 1.159 123 S CA -0.471 57.727 58.200 -0.003 0.000 0.815 123 S CB 0.586 63.791 63.200 0.008 0.000 1.130 123 S HN 0.047 nan 8.310 nan 0.000 0.471 124 A N 0.652 123.499 122.820 0.045 0.000 1.902 124 A HA -0.022 4.298 4.320 0.000 0.000 0.217 124 A C 1.963 179.563 177.584 0.026 0.000 1.181 124 A CA 2.229 54.313 52.037 0.079 0.000 0.623 124 A CB -1.365 17.839 19.000 0.340 0.000 0.818 124 A HN 0.995 nan 8.150 nan 0.000 0.443 125 E N 0.691 120.907 120.200 0.027 0.000 2.070 125 E HA -0.233 4.117 4.350 0.000 0.000 0.197 125 E C 1.399 177.979 176.600 -0.033 0.000 1.004 125 E CA 1.928 58.324 56.400 -0.007 0.000 0.805 125 E CB -0.316 29.375 29.700 -0.015 0.000 0.744 125 E HN 0.537 nan 8.360 nan 0.000 0.451 126 D N -0.101 120.273 120.400 -0.043 0.000 2.104 126 D HA -0.164 4.477 4.640 0.000 0.000 0.194 126 D C 2.075 178.314 176.300 -0.101 0.000 0.994 126 D CA 1.091 55.056 54.000 -0.058 0.000 0.830 126 D CB -0.326 40.443 40.800 -0.052 0.000 0.959 126 D HN 0.255 nan 8.370 nan 0.000 0.452 127 L N 0.880 121.996 121.223 -0.179 0.000 2.042 127 L HA -0.188 4.152 4.340 0.000 0.000 0.210 127 L C 2.476 179.189 176.870 -0.263 0.000 1.076 127 L CA 1.490 56.116 54.840 -0.355 0.000 0.749 127 L CB -0.516 41.093 42.059 -0.749 0.000 0.893 127 L HN 0.098 nan 8.230 nan 0.000 0.432 128 S N -0.962 114.652 115.700 -0.143 0.000 2.481 128 S HA -0.129 4.341 4.470 0.000 0.000 0.231 128 S C 1.674 176.275 174.600 0.001 0.000 0.996 128 S CA 0.622 58.821 58.200 -0.002 0.000 0.942 128 S CB -0.190 63.043 63.200 0.054 0.000 0.768 128 S HN 0.388 nan 8.310 nan 0.000 0.520 129 K N 0.821 121.206 120.400 -0.025 0.000 2.387 129 K HA 0.162 4.482 4.320 0.000 0.000 0.198 129 K C 0.193 176.779 176.600 -0.024 0.000 1.022 129 K CA 0.018 56.295 56.287 -0.017 0.000 1.128 129 K CB 0.262 32.751 32.500 -0.018 0.000 0.853 129 K HN 0.704 nan 8.250 nan 0.000 0.523 130 Q N -1.590 118.188 119.800 -0.036 0.000 2.615 130 Q HA 0.281 4.621 4.340 0.000 0.000 0.298 130 Q C 0.219 176.181 176.000 -0.064 0.000 1.023 130 Q CA -0.849 54.931 55.803 -0.038 0.000 0.768 130 Q CB 1.177 29.895 28.738 -0.034 0.000 1.500 130 Q HN -0.036 nan 8.270 nan 0.000 0.441 131 T N -4.597 109.922 114.554 -0.058 0.000 3.130 131 T HA 0.210 4.560 4.350 0.000 0.000 0.288 131 T C 0.861 175.534 174.700 -0.044 0.000 0.936 131 T CA 0.313 62.358 62.100 -0.091 0.000 0.897 131 T CB 0.053 68.885 68.868 -0.060 0.000 1.178 131 T HN 0.645 nan 8.240 nan 0.000 0.543 132 E N 1.103 121.292 120.200 -0.018 0.000 2.106 132 E HA 0.105 4.455 4.350 0.000 0.000 0.192 132 E C 0.009 176.623 176.600 0.022 0.000 0.984 132 E CA 0.625 57.028 56.400 0.005 0.000 0.806 132 E CB 0.041 29.745 29.700 0.006 0.000 0.750 132 E HN 0.612 nan 8.360 nan 0.000 0.458 133 I N 1.464 122.047 120.570 0.022 0.000 2.321 133 I HA 0.260 4.430 4.170 0.000 0.000 0.291 133 I C 0.021 176.197 176.117 0.097 0.000 0.998 133 I CA -0.766 60.570 61.300 0.060 0.000 1.227 133 I CB 1.562 39.587 38.000 0.042 0.000 1.368 133 I HN 0.041 nan 8.210 nan 0.000 0.466 134 A N 6.822 129.723 122.820 0.135 0.000 2.271 134 A HA 0.770 5.090 4.320 0.000 0.000 0.288 134 A C -1.024 176.638 177.584 0.130 0.000 1.094 134 A CA -0.103 52.025 52.037 0.152 0.000 0.828 134 A CB 0.574 19.727 19.000 0.256 0.000 1.091 134 A HN 0.695 nan 8.150 nan 0.000 0.493 135 Y N -2.337 117.969 120.300 0.009 0.000 2.581 135 Y HA 0.758 5.308 4.550 0.000 0.000 0.337 135 Y C -0.011 175.815 175.900 -0.123 0.000 1.108 135 Y CA -0.634 57.300 58.100 -0.277 0.000 1.033 135 Y CB 0.714 39.047 38.460 -0.213 0.000 1.318 135 Y HN 1.119 nan 8.280 nan 0.000 0.459 136 G N -0.048 108.719 108.800 -0.055 0.000 2.706 136 G HA2 0.678 4.638 3.960 0.000 0.000 0.307 136 G HA3 0.678 4.638 3.960 0.000 0.000 0.307 136 G C -1.234 173.774 174.900 0.180 0.000 1.307 136 G CA -0.381 44.694 45.100 -0.041 0.000 0.790 136 G HN 1.265 nan 8.290 nan 0.000 0.503 137 T N -2.767 111.982 114.554 0.325 0.000 2.778 137 T HA 0.653 5.003 4.350 0.000 0.000 0.293 137 T C -0.888 174.179 174.700 0.613 0.000 1.144 137 T CA -0.609 61.724 62.100 0.388 0.000 1.010 137 T CB 1.421 70.509 68.868 0.367 0.000 1.325 137 T HN 1.030 nan 8.240 nan 0.000 0.515 138 L N 1.434 122.929 121.223 0.453 0.000 2.439 138 L HA 0.509 4.849 4.340 0.000 0.000 0.269 138 L C -0.211 176.863 176.870 0.340 0.000 1.179 138 L CA 0.192 55.286 54.840 0.425 0.000 0.828 138 L CB 0.192 42.441 42.059 0.316 0.000 1.106 138 L HN 0.706 nan 8.230 nan 0.000 0.467 139 D N 1.750 122.318 120.400 0.281 0.000 2.255 139 D HA 0.301 4.941 4.640 0.000 0.000 0.249 139 D C 0.094 176.475 176.300 0.135 0.000 1.078 139 D CA 0.486 54.579 54.000 0.154 0.000 0.896 139 D CB 1.255 42.135 40.800 0.133 0.000 1.194 139 D HN 0.662 nan 8.370 nan 0.000 0.429 140 S N 0.212 115.957 115.700 0.075 0.000 3.812 140 S HA -0.061 4.409 4.470 0.000 0.000 0.341 140 S C 0.288 174.974 174.600 0.144 0.000 1.057 140 S CA 0.644 58.900 58.200 0.093 0.000 1.015 140 S CB -1.298 61.966 63.200 0.108 0.000 0.893 140 S HN 0.750 nan 8.310 nan 0.000 0.476 141 G N 0.524 109.394 108.800 0.117 0.000 3.022 141 G HA2 0.656 4.616 3.960 0.000 0.000 0.284 141 G HA3 0.656 4.616 3.960 0.000 0.000 0.284 141 G C 0.617 175.558 174.900 0.068 0.000 1.375 141 G CA 0.147 45.309 45.100 0.103 0.000 0.902 141 G HN 0.693 nan 8.290 nan 0.000 0.538 142 S N -1.299 114.419 115.700 0.030 0.000 2.428 142 S HA -0.075 4.395 4.470 0.000 0.000 0.230 142 S C 2.011 176.630 174.600 0.032 0.000 1.014 142 S CA 2.072 60.286 58.200 0.023 0.000 0.957 142 S CB -0.449 62.742 63.200 -0.016 0.000 0.784 142 S HN 0.451 nan 8.310 nan 0.000 0.499 143 T N 2.198 116.771 114.554 0.033 0.000 2.777 143 T HA -0.016 4.334 4.350 0.000 0.000 0.266 143 T C 1.751 176.619 174.700 0.280 0.000 1.040 143 T CA 1.520 63.679 62.100 0.098 0.000 1.141 143 T CB -0.273 68.643 68.868 0.081 0.000 0.868 143 T HN 0.510 nan 8.240 nan 0.000 0.444 144 K N 0.909 121.449 120.400 0.232 0.000 2.057 144 K HA -0.138 4.182 4.320 0.000 0.000 0.207 144 K C 2.370 178.985 176.600 0.025 0.000 1.049 144 K CA 1.501 57.934 56.287 0.244 0.000 0.931 144 K CB -0.075 32.503 32.500 0.130 0.000 0.714 144 K HN 0.383 nan 8.250 nan 0.000 0.440 145 E N -0.279 119.910 120.200 -0.018 0.000 2.110 145 E HA -0.222 4.129 4.350 0.000 0.000 0.193 145 E C 1.766 178.273 176.600 -0.156 0.000 0.988 145 E CA 1.085 57.412 56.400 -0.121 0.000 0.804 145 E CB -0.208 29.463 29.700 -0.047 0.000 0.745 145 E HN 0.357 nan 8.360 nan 0.000 0.458 146 F N 0.148 119.971 119.950 -0.212 0.000 2.069 146 F HA -0.215 4.312 4.527 0.000 0.000 0.298 146 F C 1.597 177.153 175.800 -0.407 0.000 1.113 146 F CA 1.657 59.458 58.000 -0.332 0.000 1.214 146 F CB -0.389 38.338 39.000 -0.455 0.000 0.978 146 F HN 0.030 nan 8.300 nan 0.000 0.474 147 F N 0.480 120.323 119.950 -0.178 0.000 2.186 147 F HA -0.055 4.472 4.527 0.000 0.000 0.299 147 F C 2.681 178.063 175.800 -0.695 0.000 1.090 147 F CA 1.662 59.528 58.000 -0.224 0.000 1.307 147 F CB -0.810 38.322 39.000 0.220 0.000 1.019 147 F HN -0.105 nan 8.300 nan 0.000 0.489 148 R N 0.236 120.084 120.500 -1.087 0.000 2.092 148 R HA -0.073 4.268 4.340 0.000 0.000 0.231 148 R C 1.899 177.764 176.300 -0.725 0.000 1.119 148 R CA 1.153 56.251 56.100 -1.671 0.000 0.970 148 R CB 0.039 29.569 30.300 -1.283 0.000 0.864 148 R HN -0.010 nan 8.270 nan 0.000 0.440 149 R N 0.085 120.287 120.500 -0.497 0.000 2.312 149 R HA 0.139 4.479 4.340 0.000 0.000 0.205 149 R C 0.439 176.560 176.300 -0.298 0.000 0.904 149 R CA 0.095 56.006 56.100 -0.316 0.000 1.052 149 R CB 0.220 30.372 30.300 -0.247 0.000 1.014 149 R HN 0.045 nan 8.270 nan 0.000 0.503 150 S N 1.811 117.273 115.700 -0.396 0.000 2.549 150 S HA 0.038 4.508 4.470 0.000 0.000 0.283 150 S C 1.021 175.552 174.600 -0.114 0.000 1.320 150 S CA -0.198 57.802 58.200 -0.334 0.000 1.058 150 S CB 0.671 63.597 63.200 -0.457 0.000 0.882 150 S HN 0.380 nan 8.310 nan 0.000 0.498 151 K N 4.148 124.501 120.400 -0.079 0.000 2.387 151 K HA 0.335 4.655 4.320 0.000 0.000 0.203 151 K C -0.173 176.415 176.600 -0.020 0.000 1.030 151 K CA -0.229 56.042 56.287 -0.027 0.000 1.099 151 K CB 0.002 32.483 32.500 -0.031 0.000 0.863 151 K HN 0.518 nan 8.250 nan 0.000 0.529 152 I N 2.376 122.932 120.570 -0.024 0.000 2.452 152 I HA 0.036 4.206 4.170 0.000 0.000 0.287 152 I C 1.598 177.654 176.117 -0.102 0.000 1.079 152 I CA -0.419 60.827 61.300 -0.091 0.000 1.387 152 I CB 1.278 39.178 38.000 -0.167 0.000 1.404 152 I HN 0.280 nan 8.210 nan 0.000 0.522 153 A N 6.567 129.329 122.820 -0.097 0.000 1.906 153 A HA -0.217 4.103 4.320 0.000 0.000 0.222 153 A C 2.168 179.726 177.584 -0.044 0.000 1.282 153 A CA 2.504 54.508 52.037 -0.055 0.000 0.675 153 A CB -0.914 18.050 19.000 -0.061 0.000 0.838 153 A HN 0.617 nan 8.150 nan 0.000 0.469 154 V N -1.121 118.695 119.914 -0.164 0.000 2.295 154 V HA -0.242 3.878 4.120 0.000 0.000 0.246 154 V C 2.386 178.567 176.094 0.146 0.000 1.049 154 V CA 2.230 64.473 62.300 -0.095 0.000 1.024 154 V CB -1.038 30.642 31.823 -0.238 0.000 0.648 154 V HN 0.558 nan 8.190 nan 0.000 0.447 155 F N 0.285 120.360 119.950 0.209 0.000 2.234 155 F HA -0.098 4.429 4.527 0.000 0.000 0.299 155 F C 2.362 178.386 175.800 0.374 0.000 1.087 155 F CA 1.085 59.295 58.000 0.349 0.000 1.340 155 F CB -0.998 38.080 39.000 0.131 0.000 1.031 155 F HN 0.271 nan 8.300 nan 0.000 0.500 156 D N 0.576 121.198 120.400 0.369 0.000 2.183 156 D HA -0.175 4.465 4.640 0.000 0.000 0.203 156 D C 2.118 178.623 176.300 0.342 0.000 0.969 156 D CA 0.896 55.093 54.000 0.327 0.000 0.842 156 D CB 0.137 41.046 40.800 0.182 0.000 0.957 156 D HN 0.136 nan 8.370 nan 0.000 0.484 157 K N 0.107 120.674 120.400 0.278 0.000 2.103 157 K HA 0.001 4.321 4.320 0.000 0.000 0.204 157 K C 2.306 179.102 176.600 0.327 0.000 1.052 157 K CA 0.828 57.258 56.287 0.240 0.000 0.945 157 K CB -0.186 32.413 32.500 0.165 0.000 0.722 157 K HN 0.126 nan 8.250 nan 0.000 0.443 158 M N -1.029 118.834 119.600 0.440 0.000 2.132 158 M HA -0.126 4.354 4.480 0.000 0.000 0.263 158 M C 1.996 178.585 176.300 0.482 0.000 1.065 158 M CA 1.487 57.111 55.300 0.541 0.000 1.122 158 M CB -0.437 32.505 32.600 0.570 0.000 1.365 158 M HN 0.352 nan 8.290 nan 0.000 0.411 159 W N 1.067 122.562 121.300 0.324 0.000 2.358 159 W HA -0.183 4.477 4.660 0.000 0.000 0.303 159 W C 1.604 178.222 176.519 0.165 0.000 1.208 159 W CA 1.678 59.171 57.345 0.247 0.000 1.274 159 W CB -0.278 29.355 29.460 0.288 0.000 1.138 159 W HN 0.156 nan 8.180 nan 0.000 0.515 160 T N 0.382 114.994 114.554 0.097 0.000 2.759 160 T HA -0.311 4.039 4.350 0.000 0.000 0.269 160 T C 1.309 175.934 174.700 -0.124 0.000 1.042 160 T CA 2.033 64.094 62.100 -0.066 0.000 1.140 160 T CB -0.813 68.102 68.868 0.079 0.000 0.864 160 T HN 0.404 nan 8.240 nan 0.000 0.455 161 Y N 1.386 121.619 120.300 -0.111 0.000 2.184 161 Y HA 0.033 4.583 4.550 0.000 0.000 0.290 161 Y C 2.240 177.965 175.900 -0.291 0.000 1.129 161 Y CA 1.110 59.109 58.100 -0.167 0.000 1.144 161 Y CB -0.453 37.931 38.460 -0.128 0.000 0.995 161 Y HN 0.085 nan 8.280 nan 0.000 0.513 162 M N 0.822 119.996 119.600 -0.710 0.000 2.117 162 M HA -0.181 4.299 4.480 0.000 0.000 0.262 162 M C 2.331 178.256 176.300 -0.626 0.000 1.065 162 M CA 2.243 57.032 55.300 -0.852 0.000 1.114 162 M CB -0.449 31.914 32.600 -0.395 0.000 1.361 162 M HN 0.359 nan 8.290 nan 0.000 0.408 163 R N 0.456 120.509 120.500 -0.744 0.000 2.200 163 R HA -0.095 4.245 4.340 0.000 0.000 0.234 163 R C 1.409 177.495 176.300 -0.357 0.000 1.127 163 R CA 1.853 57.535 56.100 -0.697 0.000 0.989 163 R CB -0.558 29.043 30.300 -1.165 0.000 0.869 163 R HN 0.397 nan 8.270 nan 0.000 0.459 164 S N -1.079 114.395 115.700 -0.376 0.000 2.701 164 S HA 0.465 4.935 4.470 0.000 0.000 0.242 164 S C 0.452 174.888 174.600 -0.274 0.000 1.025 164 S CA -0.364 57.685 58.200 -0.252 0.000 1.016 164 S CB 0.806 63.890 63.200 -0.194 0.000 0.977 164 S HN 0.431 nan 8.310 nan 0.000 0.546 165 A N 2.033 124.585 122.820 -0.446 0.000 2.477 165 A HA 0.534 4.854 4.320 0.000 0.000 0.246 165 A C 0.173 177.613 177.584 -0.241 0.000 1.078 165 A CA 0.125 51.892 52.037 -0.450 0.000 0.770 165 A CB 0.200 18.697 19.000 -0.838 0.000 1.011 165 A HN 0.395 nan 8.150 nan 0.000 0.494 166 E N 2.517 122.628 120.200 -0.147 0.000 2.246 166 E HA 0.450 4.800 4.350 0.000 0.000 0.266 166 E C -2.228 174.336 176.600 -0.059 0.000 0.880 166 E CA -1.369 54.978 56.400 -0.087 0.000 0.762 166 E CB 1.360 31.024 29.700 -0.061 0.000 1.180 166 E HN 0.737 nan 8.360 nan 0.000 0.416 167 P HA 0.097 nan 4.420 nan 0.000 0.273 167 P C 0.104 177.356 177.300 -0.080 0.000 1.250 167 P CA -0.453 62.614 63.100 -0.055 0.000 0.793 167 P CB 0.685 32.357 31.700 -0.047 0.000 1.011 168 S N -0.393 115.275 115.700 -0.053 0.000 2.573 168 S HA -0.008 4.462 4.470 0.000 0.000 0.297 168 S C 1.228 175.754 174.600 -0.123 0.000 1.280 168 S CA -0.201 57.973 58.200 -0.044 0.000 1.061 168 S CB -0.211 63.036 63.200 0.079 0.000 0.812 168 S HN 0.348 nan 8.310 nan 0.000 0.500 169 V N 3.593 123.316 119.914 -0.319 0.000 3.608 169 V HA 0.391 4.512 4.120 0.000 0.000 0.269 169 V C 0.314 176.256 176.094 -0.254 0.000 1.245 169 V CA -0.051 62.084 62.300 -0.276 0.000 1.138 169 V CB -1.119 30.461 31.823 -0.405 0.000 0.841 169 V HN 0.620 nan 8.190 nan 0.000 0.451 170 F N 1.736 121.752 119.950 0.109 0.000 2.382 170 F HA 0.666 5.193 4.527 0.000 0.000 0.331 170 F C 0.365 176.241 175.800 0.125 0.000 1.121 170 F CA -0.583 57.513 58.000 0.159 0.000 1.183 170 F CB 1.387 40.462 39.000 0.125 0.000 1.207 170 F HN 0.048 nan 8.300 nan 0.000 0.555 171 V N 0.322 120.450 119.914 0.356 0.000 3.001 171 V HA 0.608 4.728 4.120 0.000 0.000 0.314 171 V C 0.367 176.585 176.094 0.207 0.000 1.099 171 V CA -1.143 61.275 62.300 0.197 0.000 0.989 171 V CB 2.078 33.954 31.823 0.087 0.000 1.040 171 V HN 0.693 nan 8.190 nan 0.000 0.434 172 R N 1.085 121.665 120.500 0.134 0.000 2.093 172 R HA 0.211 4.551 4.340 0.000 0.000 0.224 172 R C 0.970 177.359 176.300 0.148 0.000 1.101 172 R CA 1.381 57.557 56.100 0.127 0.000 0.979 172 R CB -0.257 30.092 30.300 0.081 0.000 0.877 172 R HN 1.047 nan 8.270 nan 0.000 0.441 173 T N -5.268 109.368 114.554 0.137 0.000 2.883 173 T HA 0.256 4.606 4.350 0.000 0.000 0.296 173 T C 0.815 175.618 174.700 0.172 0.000 1.117 173 T CA -0.812 61.385 62.100 0.161 0.000 1.006 173 T CB 1.868 70.801 68.868 0.108 0.000 1.191 173 T HN -0.131 nan 8.240 nan 0.000 0.508 174 T N 1.234 115.929 114.554 0.235 0.000 2.720 174 T HA -0.049 4.301 4.350 0.000 0.000 0.268 174 T C 2.367 177.138 174.700 0.118 0.000 1.037 174 T CA 1.724 63.986 62.100 0.271 0.000 1.144 174 T CB -0.823 68.232 68.868 0.312 0.000 0.864 174 T HN 0.857 nan 8.240 nan 0.000 0.444 175 A N 1.209 124.087 122.820 0.098 0.000 1.972 175 A HA -0.144 4.176 4.320 0.000 0.000 0.219 175 A C 2.190 179.766 177.584 -0.013 0.000 1.169 175 A CA 1.884 53.953 52.037 0.053 0.000 0.635 175 A CB -0.556 18.479 19.000 0.059 0.000 0.810 175 A HN 0.635 nan 8.150 nan 0.000 0.446 176 E N -0.569 119.613 120.200 -0.030 0.000 2.106 176 E HA -0.075 4.275 4.350 0.000 0.000 0.192 176 E C 2.020 178.504 176.600 -0.193 0.000 0.984 176 E CA 0.907 57.261 56.400 -0.077 0.000 0.806 176 E CB -0.365 29.312 29.700 -0.038 0.000 0.750 176 E HN 0.508 nan 8.360 nan 0.000 0.458 177 G N 0.405 108.987 108.800 -0.363 0.000 2.394 177 G HA2 -0.190 3.770 3.960 0.000 0.000 0.215 177 G HA3 -0.190 3.770 3.960 0.000 0.000 0.215 177 G C 1.631 176.238 174.900 -0.488 0.000 1.165 177 G CA 0.757 45.364 45.100 -0.822 0.000 0.784 177 G HN 0.209 nan 8.290 nan 0.000 0.535 178 V N 1.589 121.344 119.914 -0.265 0.000 2.343 178 V HA -0.116 4.004 4.120 0.000 0.000 0.247 178 V C 3.310 179.397 176.094 -0.012 0.000 1.051 178 V CA 1.977 64.260 62.300 -0.028 0.000 1.036 178 V CB -0.778 31.079 31.823 0.057 0.000 0.654 178 V HN 0.452 nan 8.190 nan 0.000 0.451 179 A N -0.154 122.640 122.820 -0.043 0.000 1.969 179 A HA -0.231 4.089 4.320 0.000 0.000 0.218 179 A C 2.384 179.939 177.584 -0.048 0.000 1.169 179 A CA 1.902 53.919 52.037 -0.032 0.000 0.635 179 A CB -0.530 18.448 19.000 -0.037 0.000 0.810 179 A HN 0.501 nan 8.150 nan 0.000 0.445 180 R N -0.527 119.911 120.500 -0.103 0.000 2.092 180 R HA -0.056 4.284 4.340 0.000 0.000 0.231 180 R C 1.853 178.156 176.300 0.005 0.000 1.119 180 R CA 1.544 57.543 56.100 -0.168 0.000 0.970 180 R CB -0.318 29.703 30.300 -0.466 0.000 0.864 180 R HN 0.284 nan 8.270 nan 0.000 0.440 181 V N 0.955 120.963 119.914 0.157 0.000 2.307 181 V HA -0.215 3.905 4.120 0.000 0.000 0.245 181 V C 2.336 178.502 176.094 0.119 0.000 1.045 181 V CA 1.905 64.348 62.300 0.238 0.000 1.024 181 V CB -0.475 31.480 31.823 0.220 0.000 0.651 181 V HN 0.368 nan 8.190 nan 0.000 0.449 182 R N 0.015 120.557 120.500 0.071 0.000 2.120 182 R HA -0.179 4.161 4.340 0.000 0.000 0.234 182 R C 2.255 178.575 176.300 0.032 0.000 1.123 182 R CA 1.397 57.524 56.100 0.046 0.000 0.975 182 R CB -0.193 30.125 30.300 0.030 0.000 0.866 182 R HN 0.280 nan 8.270 nan 0.000 0.446 183 K N -0.163 120.248 120.400 0.019 0.000 2.379 183 K HA 0.126 4.446 4.320 0.000 0.000 0.194 183 K C 1.096 177.705 176.600 0.015 0.000 1.031 183 K CA 0.618 56.909 56.287 0.006 0.000 1.037 183 K CB 0.487 32.977 32.500 -0.017 0.000 0.824 183 K HN -0.126 nan 8.250 nan 0.000 0.516 184 S N 1.314 117.037 115.700 0.038 0.000 2.650 184 S HA 0.082 4.552 4.470 0.000 0.000 0.219 184 S C -0.282 174.355 174.600 0.062 0.000 0.960 184 S CA 0.040 58.275 58.200 0.057 0.000 0.925 184 S CB -0.282 62.991 63.200 0.121 0.000 0.775 184 S HN 0.328 nan 8.310 nan 0.000 0.525 185 K N 0.180 120.610 120.400 0.050 0.000 3.016 185 K HA -0.238 4.082 4.320 0.000 0.000 0.262 185 K C 0.819 177.449 176.600 0.050 0.000 1.043 185 K CA 0.321 56.633 56.287 0.043 0.000 0.761 185 K CB -2.140 30.379 32.500 0.032 0.000 1.230 185 K HN 0.597 nan 8.250 nan 0.000 0.485 186 G N -0.244 108.596 108.800 0.068 0.000 2.175 186 G HA2 -0.289 3.671 3.960 0.000 0.000 0.244 186 G HA3 -0.289 3.671 3.960 0.000 0.000 0.244 186 G C 0.528 175.474 174.900 0.077 0.000 0.982 186 G CA 0.393 45.533 45.100 0.066 0.000 0.641 186 G HN 0.187 nan 8.290 nan 0.000 0.527 187 K N -0.732 119.728 120.400 0.100 0.000 2.404 187 K HA 0.298 4.618 4.320 0.000 0.000 0.194 187 K C -0.111 176.605 176.600 0.194 0.000 1.023 187 K CA -0.118 56.237 56.287 0.113 0.000 1.094 187 K CB 0.340 32.895 32.500 0.092 0.000 0.841 187 K HN 0.579 nan 8.250 nan 0.000 0.523 188 Y N 0.155 120.491 120.300 0.060 0.000 2.421 188 Y HA 0.493 5.043 4.550 0.000 0.000 0.339 188 Y C -1.471 174.496 175.900 0.112 0.000 0.996 188 Y CA -1.323 56.828 58.100 0.085 0.000 1.046 188 Y CB 1.599 40.093 38.460 0.055 0.000 1.226 188 Y HN -0.028 nan 8.280 nan 0.000 0.445 189 A N 4.913 127.469 122.820 -0.440 0.000 2.355 189 A HA 0.663 4.983 4.320 0.000 0.000 0.324 189 A C -2.429 174.912 177.584 -0.406 0.000 1.117 189 A CA -0.577 51.310 52.037 -0.250 0.000 0.785 189 A CB 0.940 19.867 19.000 -0.122 0.000 1.254 189 A HN 0.693 nan 8.150 nan 0.000 0.453 190 Y N 1.689 121.854 120.300 -0.224 0.000 2.364 190 Y HA 0.616 5.166 4.550 0.000 0.000 0.340 190 Y C -0.993 174.908 175.900 0.001 0.000 0.975 190 Y CA -1.296 56.748 58.100 -0.093 0.000 1.089 190 Y CB 1.453 39.981 38.460 0.115 0.000 1.192 190 Y HN 0.558 nan 8.280 nan 0.000 0.454 191 L N 8.246 129.266 121.223 -0.339 0.000 2.257 191 L HA 0.572 4.912 4.340 0.000 0.000 0.290 191 L C -0.574 175.977 176.870 -0.532 0.000 1.044 191 L CA -0.493 54.182 54.840 -0.276 0.000 0.810 191 L CB 0.462 42.489 42.059 -0.053 0.000 1.193 191 L HN 0.662 nan 8.230 nan 0.000 0.425 192 L N -0.086 120.920 121.223 -0.362 0.000 2.502 192 L HA 0.640 4.980 4.340 0.000 0.000 0.253 192 L C -0.863 175.936 176.870 -0.117 0.000 1.070 192 L CA -1.101 53.568 54.840 -0.284 0.000 0.871 192 L CB 1.941 43.843 42.059 -0.261 0.000 1.487 192 L HN 0.335 nan 8.230 nan 0.000 0.408 193 E N 0.579 120.747 120.200 -0.054 0.000 2.373 193 E HA 0.105 4.455 4.350 0.000 0.000 0.267 193 E C 0.895 177.513 176.600 0.030 0.000 1.032 193 E CA 0.411 56.788 56.400 -0.038 0.000 0.889 193 E CB 1.407 31.104 29.700 -0.005 0.000 0.984 193 E HN 0.750 nan 8.360 nan 0.000 0.425 194 S N 1.747 117.436 115.700 -0.018 0.000 2.387 194 S HA -0.290 4.180 4.470 0.000 0.000 0.230 194 S C 1.997 176.671 174.600 0.124 0.000 1.035 194 S CA 1.949 60.165 58.200 0.028 0.000 1.014 194 S CB -0.948 62.231 63.200 -0.034 0.000 0.836 194 S HN 0.755 nan 8.310 nan 0.000 0.466 195 T N 0.606 115.243 114.554 0.138 0.000 2.652 195 T HA -0.088 4.262 4.350 0.000 0.000 0.267 195 T C 1.900 176.939 174.700 0.566 0.000 1.039 195 T CA 1.588 63.871 62.100 0.306 0.000 1.153 195 T CB -0.560 68.533 68.868 0.374 0.000 0.863 195 T HN 0.234 nan 8.240 nan 0.000 0.428 196 M N 1.790 121.656 119.600 0.443 0.000 2.132 196 M HA 0.049 4.529 4.480 0.000 0.000 0.263 196 M C 2.373 178.888 176.300 0.358 0.000 1.065 196 M CA 1.161 56.705 55.300 0.408 0.000 1.122 196 M CB -1.673 31.124 32.600 0.329 0.000 1.365 196 M HN 0.318 nan 8.290 nan 0.000 0.411 197 N N 0.915 119.778 118.700 0.271 0.000 2.084 197 N HA -0.166 4.574 4.740 0.000 0.000 0.190 197 N C 1.532 177.179 175.510 0.228 0.000 1.030 197 N CA 1.560 54.739 53.050 0.214 0.000 0.849 197 N CB -0.084 38.487 38.487 0.140 0.000 1.012 197 N HN 0.420 nan 8.380 nan 0.000 0.423 198 E N -1.323 119.045 120.200 0.281 0.000 2.153 198 E HA -0.197 4.153 4.350 0.000 0.000 0.194 198 E C 1.584 178.400 176.600 0.360 0.000 0.988 198 E CA 0.805 57.392 56.400 0.312 0.000 0.811 198 E CB -0.183 29.721 29.700 0.341 0.000 0.746 198 E HN 0.461 nan 8.360 nan 0.000 0.466 199 Y N 1.132 121.593 120.300 0.269 0.000 2.133 199 Y HA -0.200 4.350 4.550 0.000 0.000 0.287 199 Y C 1.923 177.811 175.900 -0.021 0.000 1.134 199 Y CA 1.243 59.321 58.100 -0.036 0.000 1.133 199 Y CB -0.073 38.194 38.460 -0.321 0.000 0.987 199 Y HN -0.036 nan 8.280 nan 0.000 0.502 200 I N 0.918 121.501 120.570 0.021 0.000 2.264 200 I HA -0.287 3.883 4.170 0.000 0.000 0.248 200 I C 2.364 178.439 176.117 -0.070 0.000 1.111 200 I CA 1.752 63.015 61.300 -0.062 0.000 1.382 200 I CB -1.377 36.686 38.000 0.106 0.000 1.060 200 I HN 0.434 nan 8.210 nan 0.000 0.418 201 E N 0.612 120.819 120.200 0.012 0.000 2.209 201 E HA -0.221 4.129 4.350 0.000 0.000 0.196 201 E C 1.218 177.812 176.600 -0.009 0.000 0.993 201 E CA 0.936 57.353 56.400 0.028 0.000 0.819 201 E CB 0.255 30.005 29.700 0.082 0.000 0.745 201 E HN 0.437 nan 8.360 nan 0.000 0.477 202 Q N 0.349 120.106 119.800 -0.071 0.000 2.204 202 Q HA 0.138 4.478 4.340 0.000 0.000 0.209 202 Q C -0.452 175.444 176.000 -0.174 0.000 0.861 202 Q CA 0.101 55.856 55.803 -0.079 0.000 0.971 202 Q CB 0.745 29.467 28.738 -0.027 0.000 1.095 202 Q HN 0.023 nan 8.270 nan 0.000 0.486 203 R N 0.729 121.103 120.500 -0.209 0.000 2.589 203 R HA 0.413 4.753 4.340 0.000 0.000 0.293 203 R C 0.155 176.396 176.300 -0.099 0.000 0.963 203 R CA -0.638 55.336 56.100 -0.210 0.000 0.905 203 R CB 1.375 31.491 30.300 -0.307 0.000 1.144 203 R HN -0.027 nan 8.270 nan 0.000 0.459 204 K N 2.807 123.166 120.400 -0.069 0.000 2.380 204 K HA 0.044 4.364 4.320 0.000 0.000 0.267 204 K C -1.344 175.241 176.600 -0.025 0.000 0.990 204 K CA -0.905 55.362 56.287 -0.034 0.000 0.946 204 K CB 0.444 32.931 32.500 -0.022 0.000 0.937 204 K HN 0.335 nan 8.250 nan 0.000 0.491 205 P HA 0.073 nan 4.420 nan 0.000 0.255 205 P C -0.727 176.571 177.300 -0.003 0.000 1.357 205 P CA 0.010 63.108 63.100 -0.004 0.000 0.839 205 P CB -0.420 31.282 31.700 0.003 0.000 1.356 206 c N 1.140 119.735 118.600 -0.009 0.000 4.300 206 c HA -0.109 4.461 4.570 0.000 0.000 0.304 206 c C 1.003 175.099 174.090 0.010 0.000 1.367 206 c CA 0.916 57.243 56.329 -0.003 0.000 2.032 206 c CB -3.138 39.371 42.510 -0.001 0.000 1.285 206 c HN 0.523 nan 8.230 nan 0.000 0.737 207 D N -0.674 119.736 120.400 0.016 0.000 2.479 207 D HA 0.184 4.824 4.640 0.000 0.000 0.218 207 D C 0.490 176.810 176.300 0.035 0.000 1.177 207 D CA 0.685 54.699 54.000 0.024 0.000 0.830 207 D CB 0.054 40.868 40.800 0.023 0.000 1.014 207 D HN 0.692 nan 8.370 nan 0.000 0.503 208 T N -2.612 111.965 114.554 0.039 0.000 2.942 208 T HA 0.715 5.065 4.350 0.000 0.000 0.289 208 T C -0.266 174.466 174.700 0.052 0.000 1.044 208 T CA -0.952 61.181 62.100 0.055 0.000 1.023 208 T CB 2.496 71.407 68.868 0.072 0.000 1.123 208 T HN 0.102 nan 8.240 nan 0.000 0.512 209 M N 1.348 120.983 119.600 0.058 0.000 2.413 209 M HA 0.458 4.938 4.480 0.000 0.000 0.287 209 M C -1.491 174.843 176.300 0.057 0.000 1.186 209 M CA -0.739 54.594 55.300 0.054 0.000 0.927 209 M CB 2.317 34.941 32.600 0.041 0.000 1.715 209 M HN 0.863 nan 8.290 nan 0.000 0.478 210 K N 3.903 124.338 120.400 0.059 0.000 2.297 210 K HA 0.579 4.899 4.320 0.000 0.000 0.286 210 K C -1.240 175.381 176.600 0.035 0.000 1.053 210 K CA -0.560 55.759 56.287 0.053 0.000 0.940 210 K CB 0.767 33.306 32.500 0.064 0.000 1.019 210 K HN 0.536 nan 8.250 nan 0.000 0.475 211 V N 1.022 120.949 119.914 0.023 0.000 2.769 211 V HA 0.874 4.994 4.120 0.000 0.000 0.312 211 V C 0.241 176.339 176.094 0.007 0.000 1.061 211 V CA 0.020 62.328 62.300 0.013 0.000 0.931 211 V CB 0.738 32.564 31.823 0.006 0.000 1.010 211 V HN 1.092 nan 8.190 nan 0.000 0.433 212 G N 2.175 110.979 108.800 0.007 0.000 2.855 212 G HA2 0.311 4.271 3.960 0.000 0.000 0.352 212 G HA3 0.311 4.271 3.960 0.000 0.000 0.352 212 G C 0.225 175.128 174.900 0.005 0.000 1.415 212 G CA -0.037 45.068 45.100 0.008 0.000 0.871 212 G HN 2.069 nan 8.290 nan 0.000 0.543 213 G N -0.603 108.201 108.800 0.006 0.000 2.535 213 G HA2 0.543 4.503 3.960 0.000 0.000 0.303 213 G HA3 0.543 4.503 3.960 0.000 0.000 0.303 213 G C 0.107 174.996 174.900 -0.018 0.000 1.237 213 G CA -0.214 44.883 45.100 -0.005 0.000 0.986 213 G HN 0.846 nan 8.290 nan 0.000 0.494 214 N N -0.333 118.340 118.700 -0.044 0.000 2.479 214 N HA 0.071 4.811 4.740 0.000 0.000 0.257 214 N C 1.491 176.948 175.510 -0.089 0.000 1.232 214 N CA -0.283 52.713 53.050 -0.089 0.000 0.920 214 N CB 1.433 39.849 38.487 -0.118 0.000 1.105 214 N HN 0.309 nan 8.380 nan 0.000 0.444 215 L N -0.121 120.997 121.223 -0.175 0.000 2.341 215 L HA 0.022 4.363 4.340 0.000 0.000 0.214 215 L C 0.330 177.061 176.870 -0.232 0.000 1.115 215 L CA 0.691 55.418 54.840 -0.188 0.000 0.820 215 L CB -0.399 41.356 42.059 -0.505 0.000 0.944 215 L HN 0.617 nan 8.230 nan 0.000 0.452 216 D N -2.495 117.713 120.400 -0.321 0.000 2.759 216 D HA 0.282 4.922 4.640 0.000 0.000 0.321 216 D C -0.952 175.217 176.300 -0.218 0.000 1.267 216 D CA -0.559 53.287 54.000 -0.256 0.000 0.933 216 D CB 1.470 42.019 40.800 -0.418 0.000 1.431 216 D HN -0.291 nan 8.370 nan 0.000 0.504 217 S N -0.889 114.705 115.700 -0.176 0.000 2.672 217 S HA 0.670 5.140 4.470 0.000 0.000 0.291 217 S C -0.629 173.859 174.600 -0.188 0.000 1.145 217 S CA -0.895 57.201 58.200 -0.173 0.000 1.013 217 S CB 1.207 64.333 63.200 -0.124 0.000 1.017 217 S HN 0.646 nan 8.310 nan 0.000 0.487 218 K N 1.060 121.316 120.400 -0.240 0.000 2.308 218 K HA 0.872 5.192 4.320 0.000 0.000 0.268 218 K C -0.434 175.967 176.600 -0.333 0.000 0.992 218 K CA -1.263 54.870 56.287 -0.256 0.000 0.836 218 K CB 0.805 33.152 32.500 -0.254 0.000 1.507 218 K HN 0.607 nan 8.250 nan 0.000 0.394 219 G N -0.461 108.120 108.800 -0.364 0.000 2.695 219 G HA2 0.571 4.531 3.960 0.000 0.000 0.290 219 G HA3 0.571 4.531 3.960 0.000 0.000 0.290 219 G C -2.009 172.620 174.900 -0.451 0.000 1.410 219 G CA -0.615 44.210 45.100 -0.458 0.000 0.844 219 G HN 0.289 nan 8.290 nan 0.000 0.478 220 Y N -0.516 119.459 120.300 -0.542 0.000 2.387 220 Y HA 0.739 5.289 4.550 0.000 0.000 0.330 220 Y C 0.856 176.375 175.900 -0.635 0.000 1.133 220 Y CA -0.908 56.809 58.100 -0.639 0.000 1.152 220 Y CB 2.173 40.073 38.460 -0.933 0.000 1.215 220 Y HN 0.763 nan 8.280 nan 0.000 0.466 221 G N 1.722 110.504 108.800 -0.029 0.000 2.660 221 G HA2 0.618 4.579 3.960 0.000 0.000 0.294 221 G HA3 0.618 4.579 3.960 0.000 0.000 0.294 221 G C -1.529 173.720 174.900 0.581 0.000 1.369 221 G CA -0.942 44.321 45.100 0.272 0.000 0.912 221 G HN 0.538 nan 8.290 nan 0.000 0.479 222 I N 1.435 122.312 120.570 0.511 0.000 2.371 222 I HA 0.431 4.601 4.170 0.000 0.000 0.290 222 I C 0.785 177.022 176.117 0.200 0.000 1.028 222 I CA -0.268 61.220 61.300 0.315 0.000 1.345 222 I CB 1.435 39.545 38.000 0.184 0.000 1.407 222 I HN 0.520 nan 8.210 nan 0.000 0.501 223 A N 5.115 127.961 122.820 0.044 0.000 2.312 223 A HA 0.844 5.164 4.320 0.000 0.000 0.328 223 A C -0.081 177.380 177.584 -0.204 0.000 1.158 223 A CA -0.374 51.516 52.037 -0.244 0.000 0.821 223 A CB 1.084 19.763 19.000 -0.534 0.000 1.170 223 A HN 0.720 nan 8.150 nan 0.000 0.490 224 T N -0.424 113.984 114.554 -0.244 0.000 2.896 224 T HA 0.739 5.089 4.350 0.000 0.000 0.297 224 T C -3.229 171.336 174.700 -0.225 0.000 1.108 224 T CA -2.018 59.967 62.100 -0.193 0.000 1.004 224 T CB 1.520 70.306 68.868 -0.136 0.000 1.159 224 T HN 0.311 nan 8.240 nan 0.000 0.499 225 P HA 0.239 nan 4.420 nan 0.000 0.269 225 P C -0.358 176.841 177.300 -0.169 0.000 1.215 225 P CA -0.514 62.468 63.100 -0.198 0.000 0.780 225 P CB 0.379 31.982 31.700 -0.161 0.000 0.898 226 K N 1.539 121.836 120.400 -0.171 0.000 2.484 226 K HA 0.219 4.539 4.320 0.000 0.000 0.280 226 K C 1.231 177.772 176.600 -0.098 0.000 1.013 226 K CA 1.234 57.444 56.287 -0.130 0.000 1.029 226 K CB -0.492 31.933 32.500 -0.124 0.000 0.902 226 K HN 0.838 nan 8.250 nan 0.000 0.481 227 G N 1.714 110.467 108.800 -0.077 0.000 2.159 227 G HA2 -0.283 3.677 3.960 0.000 0.000 0.256 227 G HA3 -0.283 3.677 3.960 0.000 0.000 0.256 227 G C 0.147 175.010 174.900 -0.062 0.000 0.977 227 G CA 0.412 45.476 45.100 -0.060 0.000 0.652 227 G HN 0.618 nan 8.290 nan 0.000 0.531 228 S N 0.213 115.868 115.700 -0.076 0.000 2.562 228 S HA 0.487 4.957 4.470 0.000 0.000 0.281 228 S C 1.842 176.405 174.600 -0.061 0.000 1.333 228 S CA 0.883 59.036 58.200 -0.079 0.000 1.052 228 S CB 0.903 64.042 63.200 -0.101 0.000 0.884 228 S HN 1.476 nan 8.310 nan 0.000 0.506 229 S N 4.154 119.819 115.700 -0.059 0.000 2.607 229 S HA 0.059 4.529 4.470 0.000 0.000 0.224 229 S C 1.193 175.771 174.600 -0.037 0.000 0.969 229 S CA 0.024 58.200 58.200 -0.040 0.000 0.927 229 S CB -0.173 63.007 63.200 -0.034 0.000 0.772 229 S HN 0.600 nan 8.310 nan 0.000 0.533 230 L N 1.583 122.769 121.223 -0.062 0.000 2.463 230 L HA 0.429 4.769 4.340 0.000 0.000 0.219 230 L C 2.366 179.224 176.870 -0.020 0.000 1.088 230 L CA 0.744 55.550 54.840 -0.056 0.000 0.849 230 L CB -1.208 40.763 42.059 -0.147 0.000 1.012 230 L HN 0.393 nan 8.230 nan 0.000 0.468 231 G N 0.220 109.001 108.800 -0.032 0.000 2.672 231 G HA2 -0.467 3.493 3.960 0.000 0.000 0.218 231 G HA3 -0.467 3.493 3.960 0.000 0.000 0.218 231 G C 1.478 176.384 174.900 0.010 0.000 1.238 231 G CA 1.328 46.418 45.100 -0.017 0.000 0.791 231 G HN 0.458 nan 8.290 nan 0.000 0.606 232 N N 1.191 119.897 118.700 0.011 0.000 2.036 232 N HA -0.065 4.675 4.740 0.000 0.000 0.195 232 N C 2.419 177.949 175.510 0.034 0.000 1.037 232 N CA 2.425 55.488 53.050 0.020 0.000 0.855 232 N CB -0.577 37.920 38.487 0.016 0.000 1.033 232 N HN 0.335 nan 8.380 nan 0.000 0.423 233 A N -0.062 122.784 122.820 0.044 0.000 1.883 233 A HA -0.098 4.222 4.320 0.000 0.000 0.217 233 A C 2.497 180.125 177.584 0.074 0.000 1.186 233 A CA 1.825 53.900 52.037 0.065 0.000 0.624 233 A CB -1.024 18.030 19.000 0.091 0.000 0.822 233 A HN 0.218 nan 8.150 nan 0.000 0.444 234 V N 0.725 120.688 119.914 0.083 0.000 2.407 234 V HA -0.263 3.857 4.120 0.000 0.000 0.248 234 V C 2.435 178.568 176.094 0.064 0.000 1.055 234 V CA 2.345 64.697 62.300 0.087 0.000 1.049 234 V CB -1.097 30.776 31.823 0.083 0.000 0.662 234 V HN 0.773 nan 8.190 nan 0.000 0.455 235 N N 0.350 119.084 118.700 0.056 0.000 2.084 235 N HA -0.147 4.593 4.740 0.000 0.000 0.190 235 N C 1.671 177.204 175.510 0.039 0.000 1.030 235 N CA 1.726 54.809 53.050 0.055 0.000 0.849 235 N CB -0.287 38.228 38.487 0.047 0.000 1.012 235 N HN 0.433 nan 8.380 nan 0.000 0.423 236 L N -0.366 120.874 121.223 0.029 0.000 2.141 236 L HA -0.028 4.312 4.340 0.000 0.000 0.209 236 L C 2.416 179.280 176.870 -0.011 0.000 1.094 236 L CA 0.995 55.843 54.840 0.013 0.000 0.763 236 L CB -0.641 41.428 42.059 0.017 0.000 0.908 236 L HN 0.245 nan 8.230 nan 0.000 0.437 237 A N -0.062 122.753 122.820 -0.009 0.000 1.902 237 A HA -0.143 4.177 4.320 0.000 0.000 0.217 237 A C 2.357 179.888 177.584 -0.088 0.000 1.181 237 A CA 1.678 53.673 52.037 -0.070 0.000 0.623 237 A CB -0.780 18.210 19.000 -0.015 0.000 0.818 237 A HN 0.174 nan 8.150 nan 0.000 0.443 238 V N 0.212 120.119 119.914 -0.011 0.000 2.343 238 V HA -0.268 3.852 4.120 0.000 0.000 0.247 238 V C 2.574 178.678 176.094 0.017 0.000 1.051 238 V CA 2.005 64.320 62.300 0.026 0.000 1.036 238 V CB -0.754 31.134 31.823 0.108 0.000 0.654 238 V HN 0.573 nan 8.190 nan 0.000 0.451 239 L N -0.325 120.903 121.223 0.009 0.000 2.046 239 L HA -0.215 4.125 4.340 0.000 0.000 0.208 239 L C 2.569 179.425 176.870 -0.024 0.000 1.077 239 L CA 1.916 56.758 54.840 0.004 0.000 0.747 239 L CB -0.622 41.440 42.059 0.005 0.000 0.896 239 L HN 0.310 nan 8.230 nan 0.000 0.432 240 K N 0.649 121.009 120.400 -0.065 0.000 2.057 240 K HA -0.163 4.157 4.320 0.000 0.000 0.207 240 K C 2.158 178.687 176.600 -0.118 0.000 1.049 240 K CA 1.193 57.417 56.287 -0.104 0.000 0.931 240 K CB -0.046 32.345 32.500 -0.181 0.000 0.714 240 K HN 0.213 nan 8.250 nan 0.000 0.440 241 L N 0.918 122.055 121.223 -0.144 0.000 2.046 241 L HA -0.212 4.129 4.340 0.000 0.000 0.208 241 L C 2.367 179.226 176.870 -0.019 0.000 1.077 241 L CA 1.352 56.132 54.840 -0.099 0.000 0.747 241 L CB -0.630 41.374 42.059 -0.092 0.000 0.896 241 L HN 0.351 nan 8.230 nan 0.000 0.432 242 N N 0.433 119.139 118.700 0.009 0.000 2.142 242 N HA -0.200 4.540 4.740 0.000 0.000 0.186 242 N C 1.725 177.247 175.510 0.021 0.000 1.023 242 N CA 1.441 54.513 53.050 0.037 0.000 0.852 242 N CB 0.053 38.570 38.487 0.051 0.000 0.998 242 N HN 0.275 nan 8.380 nan 0.000 0.424 243 E N -0.413 119.790 120.200 0.005 0.000 2.204 243 E HA -0.095 4.255 4.350 0.000 0.000 0.194 243 E C 1.323 177.926 176.600 0.006 0.000 0.989 243 E CA 0.621 57.023 56.400 0.004 0.000 0.824 243 E CB -0.002 29.697 29.700 -0.002 0.000 0.756 243 E HN 0.559 nan 8.360 nan 0.000 0.477 244 Q N -0.678 119.123 119.800 0.001 0.000 2.403 244 Q HA 0.063 4.403 4.340 0.000 0.000 0.203 244 Q C 1.006 177.018 176.000 0.020 0.000 0.932 244 Q CA 0.419 56.227 55.803 0.009 0.000 0.945 244 Q CB 0.807 29.549 28.738 0.007 0.000 1.045 244 Q HN 0.402 nan 8.270 nan 0.000 0.511 245 G N 1.264 110.079 108.800 0.024 0.000 2.184 245 G HA2 -0.343 3.617 3.960 0.000 0.000 0.264 245 G HA3 -0.343 3.617 3.960 0.000 0.000 0.264 245 G C 0.653 175.582 174.900 0.047 0.000 0.975 245 G CA 0.554 45.676 45.100 0.036 0.000 0.642 245 G HN 0.414 nan 8.290 nan 0.000 0.536 246 L N 0.473 121.719 121.223 0.038 0.000 2.042 246 L HA 0.119 4.459 4.340 0.000 0.000 0.210 246 L C 2.798 179.702 176.870 0.058 0.000 1.076 246 L CA 2.592 57.455 54.840 0.039 0.000 0.749 246 L CB -0.323 41.747 42.059 0.019 0.000 0.893 246 L HN 0.413 nan 8.230 nan 0.000 0.432 247 L N -0.708 120.561 121.223 0.077 0.000 2.046 247 L HA -0.222 4.118 4.340 0.000 0.000 0.208 247 L C 2.203 179.196 176.870 0.206 0.000 1.077 247 L CA 1.403 56.335 54.840 0.154 0.000 0.747 247 L CB -0.931 41.248 42.059 0.200 0.000 0.896 247 L HN 0.340 nan 8.230 nan 0.000 0.432 248 D N -0.040 120.446 120.400 0.142 0.000 2.178 248 D HA -0.169 4.471 4.640 0.000 0.000 0.202 248 D C 2.097 178.490 176.300 0.155 0.000 0.974 248 D CA 0.984 55.066 54.000 0.136 0.000 0.841 248 D CB 0.086 40.938 40.800 0.087 0.000 0.953 248 D HN 0.277 nan 8.370 nan 0.000 0.478 249 K N 0.663 121.140 120.400 0.129 0.000 2.025 249 K HA -0.044 4.276 4.320 0.000 0.000 0.207 249 K C 2.274 178.973 176.600 0.165 0.000 1.049 249 K CA 0.595 56.953 56.287 0.117 0.000 0.933 249 K CB -0.028 32.518 32.500 0.077 0.000 0.714 249 K HN 0.057 nan 8.250 nan 0.000 0.438 250 L N 0.652 121.994 121.223 0.198 0.000 2.141 250 L HA -0.154 4.186 4.340 0.000 0.000 0.209 250 L C 2.430 179.667 176.870 0.612 0.000 1.094 250 L CA 0.919 55.949 54.840 0.316 0.000 0.763 250 L CB -0.335 41.738 42.059 0.024 0.000 0.908 250 L HN 0.145 nan 8.230 nan 0.000 0.437 251 K N 0.732 121.451 120.400 0.530 0.000 2.025 251 K HA -0.129 4.191 4.320 0.000 0.000 0.207 251 K C 1.828 178.672 176.600 0.406 0.000 1.049 251 K CA 1.433 57.970 56.287 0.416 0.000 0.933 251 K CB -0.106 32.480 32.500 0.142 0.000 0.714 251 K HN 0.183 nan 8.250 nan 0.000 0.438 252 N N 0.717 119.621 118.700 0.340 0.000 2.309 252 N HA -0.142 4.598 4.740 0.000 0.000 0.182 252 N C 1.477 177.128 175.510 0.235 0.000 1.018 252 N CA 0.978 54.246 53.050 0.363 0.000 0.876 252 N CB -0.095 38.552 38.487 0.267 0.000 0.972 252 N HN 0.357 nan 8.380 nan 0.000 0.434 253 K N -0.171 120.313 120.400 0.140 0.000 2.062 253 K HA -0.095 4.225 4.320 0.000 0.000 0.205 253 K C 1.206 177.629 176.600 -0.296 0.000 1.051 253 K CA 0.973 57.181 56.287 -0.133 0.000 0.941 253 K CB -0.049 32.286 32.500 -0.275 0.000 0.719 253 K HN 0.140 nan 8.250 nan 0.000 0.440 254 W N -1.051 120.395 121.300 0.244 0.000 3.114 254 W HA 0.136 4.796 4.660 0.000 0.000 0.279 254 W C 1.743 178.263 176.519 0.001 0.000 1.277 254 W CA -0.753 56.660 57.345 0.113 0.000 1.630 254 W CB 0.202 29.709 29.460 0.079 0.000 1.087 254 W HN 0.150 nan 8.180 nan 0.000 0.637 255 W N -1.935 119.359 121.300 -0.009 0.000 2.846 255 W HA -0.020 4.640 4.660 0.000 0.000 0.273 255 W C 1.510 177.774 176.519 -0.425 0.000 1.081 255 W CA 0.733 57.902 57.345 -0.293 0.000 1.692 255 W CB -0.787 28.175 29.460 -0.828 0.000 1.106 255 W HN -0.149 nan 8.180 nan 0.000 0.577 256 Y N 0.565 121.073 120.300 0.347 0.000 2.389 256 Y HA -0.023 4.527 4.550 0.000 0.000 0.292 256 Y C 1.973 177.931 175.900 0.097 0.000 1.117 256 Y CA 0.555 58.766 58.100 0.185 0.000 1.195 256 Y CB -1.049 37.505 38.460 0.156 0.000 1.076 256 Y HN -0.191 nan 8.280 nan 0.000 0.548 257 D N 0.125 120.624 120.400 0.166 0.000 2.312 257 D HA -0.086 4.554 4.640 0.000 0.000 0.211 257 D C 1.661 177.968 176.300 0.012 0.000 0.964 257 D CA 0.797 54.834 54.000 0.061 0.000 0.877 257 D CB 0.101 40.895 40.800 -0.010 0.000 0.924 257 D HN 0.223 nan 8.370 nan 0.000 0.515 258 K N 0.494 120.903 120.400 0.015 0.000 2.211 258 K HA 0.095 4.415 4.320 0.000 0.000 0.201 258 K C 1.262 177.858 176.600 -0.006 0.000 1.052 258 K CA 0.024 56.311 56.287 0.000 0.000 0.973 258 K CB -0.536 31.993 32.500 0.049 0.000 0.766 258 K HN 0.026 nan 8.250 nan 0.000 0.466 259 G N 2.201 111.008 108.800 0.012 0.000 2.228 259 G HA2 -0.198 3.762 3.960 0.000 0.000 0.242 259 G HA3 -0.198 3.762 3.960 0.000 0.000 0.242 259 G C 0.170 175.064 174.900 -0.010 0.000 0.987 259 G CA 0.215 45.316 45.100 0.002 0.000 0.893 259 G HN 0.320 nan 8.290 nan 0.000 0.418 260 E N 0.569 120.747 120.200 -0.037 0.000 2.539 260 E HA 0.105 4.455 4.350 0.000 0.000 0.215 260 E C 0.661 177.253 176.600 -0.014 0.000 0.965 260 E CA -0.315 56.069 56.400 -0.027 0.000 1.019 260 E CB 0.514 30.188 29.700 -0.044 0.000 1.059 260 E HN 0.515 nan 8.360 nan 0.000 0.496 261 c N 0.000 118.596 118.600 -0.007 0.000 2.653 261 c HA 0.000 4.570 4.570 0.000 0.000 0.325 261 c CA 0.000 56.331 56.329 0.003 0.000 1.963 261 c CB 0.000 42.512 42.510 0.003 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568