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 3iue_1_B DATA FIRST_RESID 1 DATA SEQUENCE MAIPAFHPGE LNVYSAPGDV ADVSRALRLT GRRVMLVPTM GALHEGHLAL DATA SEQUENCE VRAAKRVPGS VVVVSIFVNP MQXXXXXXXX XXPRTPDDDL AQLRAEGVEI DATA SEQUENCE AFTPTTAAMY PDGLRTTVQP GPLAAELEGG PRPTHFAGVL TVVLKLLQIV DATA SEQUENCE RPDRVFFGEK DYQQLVLIRQ LVADFNLDVA VVGVPTVREA DGLAMSSRNR DATA SEQUENCE YLDPAQRAAA VALSAALTAA AHAATAGAQA ALDAARAVLD AAPGVAVDYL DATA SEQUENCE ELRDIGLGPM PLNGSGRLLV AARLGTTRLL DNIAIEIG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.289 176.300 -0.018 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 2 A N 1.948 124.762 122.820 -0.011 0.000 2.477 2 A HA 0.530 4.840 4.320 -0.016 0.000 0.246 2 A C 0.293 177.868 177.584 -0.016 0.000 1.078 2 A CA -0.138 51.894 52.037 -0.009 0.000 0.770 2 A CB -0.210 18.790 19.000 0.001 0.000 1.011 2 A HN 0.395 nan 8.150 nan 0.000 0.494 3 I N 3.220 123.777 120.570 -0.021 0.000 2.648 3 I HA 0.119 4.279 4.170 -0.016 0.000 0.284 3 I C -1.633 174.479 176.117 -0.010 0.000 1.153 3 I CA -1.236 60.043 61.300 -0.035 0.000 1.426 3 I CB 0.444 38.416 38.000 -0.046 0.000 1.381 3 I HN 0.501 nan 8.210 nan 0.000 0.571 4 P HA 0.040 nan 4.420 nan 0.000 0.268 4 P C -0.652 176.705 177.300 0.094 0.000 1.208 4 P CA -0.340 62.794 63.100 0.057 0.000 0.777 4 P CB 0.419 32.158 31.700 0.064 0.000 0.875 5 A N 2.473 125.354 122.820 0.102 0.000 2.567 5 A HA 0.233 4.543 4.320 -0.016 0.000 0.240 5 A C -0.460 177.159 177.584 0.057 0.000 1.053 5 A CA 0.536 52.573 52.037 0.000 0.000 0.755 5 A CB -1.006 17.977 19.000 -0.028 0.000 0.978 5 A HN 0.512 nan 8.150 nan 0.000 0.507 6 F N 4.305 124.095 119.950 -0.267 0.000 2.562 6 F HA 0.423 4.941 4.527 -0.015 0.000 0.319 6 F C -0.636 174.961 175.800 -0.338 0.000 1.154 6 F CA -0.585 57.308 58.000 -0.178 0.000 0.931 6 F CB 1.447 40.441 39.000 -0.009 0.000 1.198 6 F HN 0.643 nan 8.300 nan 0.000 0.444 7 H N 6.299 124.985 119.070 -0.641 0.000 2.623 7 H HA 0.308 4.855 4.556 -0.015 0.000 0.299 7 H C -2.553 172.275 175.328 -0.834 0.000 1.052 7 H CA -2.019 53.711 56.048 -0.531 0.000 1.231 7 H CB 0.969 30.563 29.762 -0.280 0.000 1.389 7 H HN 0.348 nan 8.280 nan 0.000 0.469 8 P HA -0.015 nan 4.420 nan 0.000 0.266 8 P C 1.141 178.354 177.300 -0.146 0.000 1.195 8 P CA 0.951 63.877 63.100 -0.290 0.000 0.768 8 P CB 0.582 32.294 31.700 0.020 0.000 0.838 9 G N 1.126 109.883 108.800 -0.072 0.000 2.168 9 G HA2 -0.251 3.699 3.960 -0.016 0.000 0.263 9 G HA3 -0.251 3.699 3.960 -0.016 0.000 0.263 9 G C -0.052 174.814 174.900 -0.057 0.000 0.977 9 G CA 0.041 45.119 45.100 -0.036 0.000 0.659 9 G HN 0.573 nan 8.290 nan 0.000 0.533 10 E N -1.226 118.912 120.200 -0.102 0.000 2.320 10 E HA 0.638 4.979 4.350 -0.016 0.000 0.264 10 E C -0.595 175.967 176.600 -0.063 0.000 0.923 10 E CA -1.275 55.076 56.400 -0.082 0.000 0.796 10 E CB 1.829 31.472 29.700 -0.095 0.000 1.262 10 E HN 0.140 nan 8.360 nan 0.000 0.428 11 L N 2.586 123.786 121.223 -0.038 0.000 2.325 11 L HA 0.191 4.521 4.340 -0.016 0.000 0.284 11 L C -0.917 175.929 176.870 -0.039 0.000 1.089 11 L CA 0.132 54.963 54.840 -0.014 0.000 0.836 11 L CB -0.161 41.892 42.059 -0.010 0.000 1.184 11 L HN 0.355 nan 8.230 nan 0.000 0.444 12 N N 4.848 123.537 118.700 -0.018 0.000 2.425 12 N HA 0.313 5.044 4.740 -0.016 0.000 0.268 12 N C -1.187 174.156 175.510 -0.278 0.000 0.991 12 N CA -0.434 52.535 53.050 -0.136 0.000 0.931 12 N CB 2.122 40.631 38.487 0.036 0.000 1.130 12 N HN 0.324 nan 8.380 nan 0.000 0.493 13 V N 3.566 123.237 119.914 -0.405 0.000 2.398 13 V HA 0.400 4.510 4.120 -0.016 0.000 0.286 13 V C -0.981 174.844 176.094 -0.448 0.000 1.026 13 V CA -0.530 61.606 62.300 -0.273 0.000 0.868 13 V CB 0.254 32.014 31.823 -0.105 0.000 0.982 13 V HN 0.487 nan 8.190 nan 0.000 0.443 14 Y N 1.819 122.216 120.300 0.161 0.000 2.373 14 Y HA 0.395 4.937 4.550 -0.014 0.000 0.336 14 Y C 1.015 177.074 175.900 0.265 0.000 0.979 14 Y CA -0.640 57.568 58.100 0.181 0.000 1.080 14 Y CB 2.437 40.992 38.460 0.159 0.000 1.190 14 Y HN 0.516 nan 8.280 nan 0.000 0.446 15 S N 1.123 117.016 115.700 0.321 0.000 2.503 15 S HA 0.266 4.726 4.470 -0.016 0.000 0.215 15 S C 0.721 175.506 174.600 0.308 0.000 1.003 15 S CA 0.086 58.427 58.200 0.234 0.000 0.910 15 S CB 0.288 63.556 63.200 0.112 0.000 0.790 15 S HN 0.650 nan 8.310 nan 0.000 0.514 16 A N 2.573 125.577 122.820 0.308 0.000 2.276 16 A HA 0.557 4.867 4.320 -0.016 0.000 0.300 16 A C -1.703 176.009 177.584 0.213 0.000 1.235 16 A CA -1.580 50.590 52.037 0.220 0.000 0.867 16 A CB 0.401 19.475 19.000 0.124 0.000 1.137 16 A HN 0.034 nan 8.150 nan 0.000 0.527 17 P HA -0.191 nan 4.420 nan 0.000 0.216 17 P C 1.737 178.929 177.300 -0.180 0.000 1.154 17 P CA 2.156 65.238 63.100 -0.031 0.000 0.865 17 P CB 0.217 31.947 31.700 0.049 0.000 0.789 18 G N -0.754 107.992 108.800 -0.090 0.000 2.432 18 G HA2 -0.234 3.716 3.960 -0.016 0.000 0.219 18 G HA3 -0.234 3.716 3.960 -0.016 0.000 0.219 18 G C 1.235 176.042 174.900 -0.155 0.000 1.135 18 G CA 0.817 45.849 45.100 -0.113 0.000 0.767 18 G HN 0.184 nan 8.290 nan 0.000 0.550 19 D N -0.081 120.238 120.400 -0.135 0.000 2.084 19 D HA -0.081 4.549 4.640 -0.016 0.000 0.196 19 D C 2.613 178.641 176.300 -0.453 0.000 0.985 19 D CA 0.667 54.545 54.000 -0.202 0.000 0.826 19 D CB -0.643 40.138 40.800 -0.032 0.000 0.978 19 D HN 0.096 nan 8.370 nan 0.000 0.456 20 V N 0.789 120.408 119.914 -0.493 0.000 2.407 20 V HA -0.230 3.880 4.120 -0.016 0.000 0.248 20 V C 2.179 177.975 176.094 -0.497 0.000 1.055 20 V CA 2.079 63.998 62.300 -0.636 0.000 1.049 20 V CB -0.501 30.874 31.823 -0.748 0.000 0.662 20 V HN 0.197 nan 8.190 nan 0.000 0.455 21 A N -0.432 122.143 122.820 -0.408 0.000 1.877 21 A HA -0.241 4.070 4.320 -0.016 0.000 0.216 21 A C 1.970 179.402 177.584 -0.253 0.000 1.186 21 A CA 2.063 53.923 52.037 -0.295 0.000 0.620 21 A CB -0.748 18.113 19.000 -0.232 0.000 0.822 21 A HN 0.600 nan 8.150 nan 0.000 0.443 22 D N -0.347 119.905 120.400 -0.246 0.000 2.117 22 D HA -0.096 4.534 4.640 -0.016 0.000 0.197 22 D C 2.083 178.239 176.300 -0.241 0.000 0.987 22 D CA 1.455 55.332 54.000 -0.206 0.000 0.829 22 D CB -0.468 40.231 40.800 -0.170 0.000 0.961 22 D HN 0.213 nan 8.370 nan 0.000 0.460 23 V N 0.535 120.245 119.914 -0.341 0.000 2.358 23 V HA -0.197 3.913 4.120 -0.016 0.000 0.246 23 V C 2.578 178.452 176.094 -0.367 0.000 1.047 23 V CA 1.758 63.830 62.300 -0.379 0.000 1.035 23 V CB -0.541 30.960 31.823 -0.536 0.000 0.658 23 V HN 0.192 nan 8.190 nan 0.000 0.452 24 S N -0.395 115.103 115.700 -0.337 0.000 2.370 24 S HA -0.268 4.192 4.470 -0.016 0.000 0.226 24 S C 2.242 176.715 174.600 -0.211 0.000 1.033 24 S CA 1.982 60.022 58.200 -0.267 0.000 1.011 24 S CB -0.321 62.740 63.200 -0.232 0.000 0.852 24 S HN 0.529 nan 8.310 nan 0.000 0.457 25 R N 0.348 120.734 120.500 -0.191 0.000 2.073 25 R HA -0.034 4.296 4.340 -0.016 0.000 0.234 25 R C 2.475 178.693 176.300 -0.138 0.000 1.134 25 R CA 1.342 57.355 56.100 -0.144 0.000 0.952 25 R CB -0.724 29.499 30.300 -0.127 0.000 0.850 25 R HN 0.475 nan 8.270 nan 0.000 0.433 26 A N 1.106 123.832 122.820 -0.157 0.000 1.908 26 A HA -0.174 4.136 4.320 -0.016 0.000 0.218 26 A C 2.202 179.697 177.584 -0.148 0.000 1.181 26 A CA 1.344 53.298 52.037 -0.138 0.000 0.627 26 A CB -0.584 18.332 19.000 -0.138 0.000 0.818 26 A HN 0.347 nan 8.150 nan 0.000 0.445 27 L N -1.379 119.716 121.223 -0.215 0.000 2.056 27 L HA -0.169 4.161 4.340 -0.016 0.000 0.207 27 L C 2.766 179.559 176.870 -0.129 0.000 1.078 27 L CA 1.721 56.434 54.840 -0.212 0.000 0.749 27 L CB -0.410 41.455 42.059 -0.323 0.000 0.901 27 L HN 0.467 nan 8.230 nan 0.000 0.433 28 R N 0.499 120.927 120.500 -0.121 0.000 2.096 28 R HA -0.195 4.135 4.340 -0.016 0.000 0.240 28 R C 2.250 178.511 176.300 -0.065 0.000 1.139 28 R CA 1.593 57.643 56.100 -0.083 0.000 0.952 28 R CB -0.306 29.944 30.300 -0.085 0.000 0.854 28 R HN 0.287 nan 8.270 nan 0.000 0.436 29 L N 0.116 121.298 121.223 -0.069 0.000 2.275 29 L HA -0.087 4.243 4.340 -0.016 0.000 0.215 29 L C 2.117 178.963 176.870 -0.040 0.000 1.119 29 L CA 1.570 56.379 54.840 -0.052 0.000 0.790 29 L CB -0.368 41.659 42.059 -0.053 0.000 0.919 29 L HN 0.453 nan 8.230 nan 0.000 0.443 30 T N -4.341 110.187 114.554 -0.045 0.000 3.107 30 T HA 0.289 4.629 4.350 -0.016 0.000 0.249 30 T C 1.382 176.071 174.700 -0.019 0.000 1.096 30 T CA 0.492 62.576 62.100 -0.027 0.000 1.012 30 T CB 0.703 69.557 68.868 -0.022 0.000 0.977 30 T HN 0.452 nan 8.240 nan 0.000 0.527 31 G N 1.134 109.919 108.800 -0.025 0.000 2.218 31 G HA2 -0.216 3.734 3.960 -0.016 0.000 0.216 31 G HA3 -0.216 3.734 3.960 -0.016 0.000 0.216 31 G C 0.165 175.057 174.900 -0.014 0.000 0.994 31 G CA -0.315 44.776 45.100 -0.016 0.000 0.637 31 G HN 0.706 nan 8.290 nan 0.000 0.505 32 R N 1.247 121.733 120.500 -0.023 0.000 2.590 32 R HA 0.510 4.840 4.340 -0.016 0.000 0.274 32 R C 0.416 176.704 176.300 -0.021 0.000 1.061 32 R CA -0.010 56.079 56.100 -0.019 0.000 1.081 32 R CB 0.315 30.594 30.300 -0.035 0.000 0.984 32 R HN 0.125 nan 8.270 nan 0.000 0.448 33 R N 3.091 123.590 120.500 -0.003 0.000 2.221 33 R HA 0.248 4.578 4.340 -0.016 0.000 0.327 33 R C -0.844 175.462 176.300 0.010 0.000 1.033 33 R CA -0.644 55.460 56.100 0.005 0.000 0.887 33 R CB 1.154 31.469 30.300 0.024 0.000 1.057 33 R HN 0.331 nan 8.270 nan 0.000 0.455 34 V N 5.548 125.461 119.914 -0.001 0.000 2.406 34 V HA 0.272 4.382 4.120 -0.016 0.000 0.272 34 V C 0.483 176.604 176.094 0.046 0.000 1.043 34 V CA -0.207 62.092 62.300 -0.002 0.000 0.915 34 V CB 1.134 32.933 31.823 -0.040 0.000 0.988 34 V HN 0.529 nan 8.190 nan 0.000 0.466 35 M N 6.114 125.760 119.600 0.076 0.000 2.364 35 M HA 0.542 5.012 4.480 -0.016 0.000 0.334 35 M C -0.888 175.490 176.300 0.129 0.000 1.107 35 M CA -0.796 54.608 55.300 0.173 0.000 0.988 35 M CB 1.664 34.378 32.600 0.190 0.000 1.673 35 M HN 0.495 nan 8.290 nan 0.000 0.441 36 L N 3.754 125.079 121.223 0.170 0.000 2.341 36 L HA 0.680 5.010 4.340 -0.016 0.000 0.278 36 L C -1.220 175.711 176.870 0.103 0.000 1.005 36 L CA -0.428 54.471 54.840 0.099 0.000 0.818 36 L CB 1.683 43.774 42.059 0.054 0.000 1.259 36 L HN 0.479 nan 8.230 nan 0.000 0.418 37 V N 6.784 126.723 119.914 0.042 0.000 2.305 37 V HA 0.443 4.553 4.120 -0.016 0.000 0.275 37 V C -2.272 173.822 176.094 0.000 0.000 1.020 37 V CA -1.296 61.000 62.300 -0.007 0.000 0.811 37 V CB 1.140 32.953 31.823 -0.016 0.000 1.031 37 V HN 0.700 nan 8.190 nan 0.000 0.439 38 P HA 0.450 nan 4.420 nan 0.000 0.280 38 P C -0.205 177.170 177.300 0.125 0.000 1.244 38 P CA 0.111 63.254 63.100 0.071 0.000 0.784 38 P CB 1.247 33.026 31.700 0.132 0.000 0.913 39 T N -0.779 113.846 114.554 0.118 0.000 2.841 39 T HA 0.563 4.904 4.350 -0.016 0.000 0.296 39 T C 0.184 174.918 174.700 0.058 0.000 1.166 39 T CA -0.829 61.319 62.100 0.080 0.000 1.007 39 T CB 1.044 69.847 68.868 -0.109 0.000 1.253 39 T HN 0.168 nan 8.240 nan 0.000 0.511 40 M N 1.502 121.111 119.600 0.015 0.000 2.673 40 M HA 0.411 4.881 4.480 -0.016 0.000 0.334 40 M C 1.089 177.348 176.300 -0.069 0.000 1.211 40 M CA 0.025 55.321 55.300 -0.008 0.000 0.962 40 M CB -0.001 32.614 32.600 0.024 0.000 1.343 40 M HN 1.258 nan 8.290 nan 0.000 0.511 41 G N 1.253 109.968 108.800 -0.143 0.000 2.698 41 G HA2 -0.055 3.895 3.960 -0.016 0.000 0.233 41 G HA3 -0.055 3.895 3.960 -0.016 0.000 0.233 41 G C 0.141 174.934 174.900 -0.179 0.000 1.352 41 G CA -0.217 44.790 45.100 -0.155 0.000 0.879 41 G HN 1.161 nan 8.290 nan 0.000 0.567 42 A N -1.888 120.869 122.820 -0.105 0.000 2.362 42 A HA -0.018 4.292 4.320 -0.016 0.000 0.290 42 A C 0.747 178.275 177.584 -0.094 0.000 1.441 42 A CA 1.690 53.698 52.037 -0.048 0.000 0.743 42 A CB -1.909 17.103 19.000 0.021 0.000 1.125 42 A HN 1.857 nan 8.150 nan 0.000 0.378 43 L N 1.603 122.729 121.223 -0.162 0.000 2.426 43 L HA 0.554 4.884 4.340 -0.016 0.000 0.271 43 L C 0.936 177.859 176.870 0.088 0.000 1.169 43 L CA 0.053 54.762 54.840 -0.218 0.000 0.836 43 L CB 0.400 42.354 42.059 -0.174 0.000 1.112 43 L HN 0.871 nan 8.230 nan 0.000 0.465 44 H N -0.635 118.677 119.070 0.404 0.000 2.949 44 H HA 0.366 4.912 4.556 -0.016 0.000 0.310 44 H C 0.209 175.631 175.328 0.156 0.000 1.405 44 H CA -0.978 55.200 56.048 0.217 0.000 1.253 44 H CB 0.489 30.349 29.762 0.164 0.000 1.932 44 H HN 0.316 nan 8.280 nan 0.000 0.602 45 E N 0.364 120.777 120.200 0.355 0.000 2.209 45 E HA -0.100 4.240 4.350 -0.016 0.000 0.196 45 E C 2.065 178.795 176.600 0.217 0.000 0.993 45 E CA 1.310 57.833 56.400 0.204 0.000 0.819 45 E CB -0.706 29.057 29.700 0.105 0.000 0.745 45 E HN 0.862 nan 8.360 nan 0.000 0.477 46 G N 0.313 109.353 108.800 0.400 0.000 2.421 46 G HA2 -0.271 3.679 3.960 -0.016 0.000 0.216 46 G HA3 -0.271 3.679 3.960 -0.016 0.000 0.216 46 G C 1.257 176.173 174.900 0.026 0.000 1.171 46 G CA 1.102 46.322 45.100 0.200 0.000 0.775 46 G HN 0.374 nan 8.290 nan 0.000 0.543 47 H N 0.313 119.400 119.070 0.028 0.000 2.353 47 H HA 0.050 4.596 4.556 -0.016 0.000 0.300 47 H C 2.635 177.952 175.328 -0.018 0.000 1.090 47 H CA 1.226 57.237 56.048 -0.063 0.000 1.327 47 H CB -0.168 29.484 29.762 -0.183 0.000 1.383 47 H HN 0.239 nan 8.280 nan 0.000 0.508 48 L N 0.068 121.366 121.223 0.125 0.000 2.083 48 L HA -0.181 4.149 4.340 -0.016 0.000 0.209 48 L C 2.786 179.676 176.870 0.033 0.000 1.083 48 L CA 0.853 55.732 54.840 0.065 0.000 0.752 48 L CB -0.628 41.470 42.059 0.066 0.000 0.899 48 L HN 0.361 nan 8.230 nan 0.000 0.433 49 A N 0.500 123.347 122.820 0.046 0.000 1.933 49 A HA -0.149 4.162 4.320 -0.016 0.000 0.218 49 A C 2.276 179.862 177.584 0.003 0.000 1.175 49 A CA 1.417 53.472 52.037 0.030 0.000 0.628 49 A CB -0.628 18.402 19.000 0.051 0.000 0.814 49 A HN 0.385 nan 8.150 nan 0.000 0.444 50 L N -0.767 120.461 121.223 0.008 0.000 2.056 50 L HA -0.144 4.187 4.340 -0.016 0.000 0.207 50 L C 2.496 179.243 176.870 -0.205 0.000 1.078 50 L CA 1.044 55.863 54.840 -0.036 0.000 0.749 50 L CB -0.869 41.209 42.059 0.032 0.000 0.901 50 L HN 0.216 nan 8.230 nan 0.000 0.433 51 V N 0.190 120.029 119.914 -0.125 0.000 2.287 51 V HA -0.301 3.809 4.120 -0.016 0.000 0.248 51 V C 2.686 178.670 176.094 -0.183 0.000 1.053 51 V CA 1.900 64.108 62.300 -0.154 0.000 1.027 51 V CB -0.621 31.164 31.823 -0.063 0.000 0.646 51 V HN 0.407 nan 8.190 nan 0.000 0.447 52 R N -0.193 120.238 120.500 -0.115 0.000 2.092 52 R HA -0.065 4.265 4.340 -0.016 0.000 0.231 52 R C 2.412 178.638 176.300 -0.124 0.000 1.119 52 R CA 1.316 57.363 56.100 -0.088 0.000 0.970 52 R CB -0.557 29.722 30.300 -0.036 0.000 0.864 52 R HN 0.550 nan 8.270 nan 0.000 0.440 53 A N 1.219 123.938 122.820 -0.168 0.000 1.877 53 A HA -0.129 4.181 4.320 -0.016 0.000 0.216 53 A C 2.361 179.717 177.584 -0.379 0.000 1.186 53 A CA 1.730 53.668 52.037 -0.165 0.000 0.620 53 A CB -0.712 18.251 19.000 -0.060 0.000 0.822 53 A HN 0.390 nan 8.150 nan 0.000 0.443 54 A N -0.455 121.855 122.820 -0.850 0.000 1.902 54 A HA -0.143 4.167 4.320 -0.016 0.000 0.217 54 A C 2.122 179.532 177.584 -0.290 0.000 1.181 54 A CA 1.711 53.201 52.037 -0.913 0.000 0.623 54 A CB -0.413 18.016 19.000 -0.953 0.000 0.818 54 A HN 0.484 nan 8.150 nan 0.000 0.443 55 K N -0.305 119.970 120.400 -0.209 0.000 2.147 55 K HA -0.166 4.144 4.320 -0.016 0.000 0.205 55 K C 2.061 178.634 176.600 -0.045 0.000 1.049 55 K CA 1.496 57.728 56.287 -0.091 0.000 0.936 55 K CB -0.179 32.280 32.500 -0.069 0.000 0.722 55 K HN 0.723 nan 8.250 nan 0.000 0.446 56 R N 0.600 121.075 120.500 -0.042 0.000 2.307 56 R HA 0.055 4.385 4.340 -0.016 0.000 0.199 56 R C 0.284 176.598 176.300 0.023 0.000 1.000 56 R CA 0.104 56.203 56.100 -0.002 0.000 1.023 56 R CB -0.309 29.995 30.300 0.006 0.000 0.908 56 R HN -0.182 nan 8.270 nan 0.000 0.473 57 V N 4.102 124.038 119.914 0.036 0.000 2.485 57 V HA 0.105 4.215 4.120 -0.016 0.000 0.287 57 V C -1.987 174.131 176.094 0.040 0.000 1.022 57 V CA -1.415 60.922 62.300 0.061 0.000 1.067 57 V CB 0.710 32.597 31.823 0.107 0.000 0.967 57 V HN 0.160 nan 8.190 nan 0.000 0.479 58 P HA 0.216 nan 4.420 nan 0.000 0.268 58 P C 0.926 178.243 177.300 0.027 0.000 1.204 58 P CA 1.088 64.205 63.100 0.028 0.000 0.768 58 P CB 0.626 32.340 31.700 0.025 0.000 0.842 59 G N 1.842 110.657 108.800 0.025 0.000 2.155 59 G HA2 -0.250 3.700 3.960 -0.016 0.000 0.257 59 G HA3 -0.250 3.700 3.960 -0.016 0.000 0.257 59 G C 0.306 175.221 174.900 0.026 0.000 0.983 59 G CA 0.297 45.412 45.100 0.024 0.000 0.676 59 G HN 0.783 nan 8.290 nan 0.000 0.528 60 S N -1.222 114.496 115.700 0.029 0.000 2.562 60 S HA 0.589 5.049 4.470 -0.016 0.000 0.281 60 S C 0.280 174.899 174.600 0.032 0.000 1.333 60 S CA -0.005 58.213 58.200 0.030 0.000 1.052 60 S CB 2.524 65.740 63.200 0.026 0.000 0.884 60 S HN 1.580 nan 8.310 nan 0.000 0.506 61 V N 3.553 123.483 119.914 0.027 0.000 2.495 61 V HA 0.596 4.706 4.120 -0.016 0.000 0.298 61 V C -0.751 175.362 176.094 0.032 0.000 1.031 61 V CA -0.737 61.587 62.300 0.041 0.000 0.871 61 V CB 1.757 33.589 31.823 0.016 0.000 0.988 61 V HN 0.893 nan 8.190 nan 0.000 0.432 62 V N 7.248 127.188 119.914 0.043 0.000 2.370 62 V HA 0.445 4.555 4.120 -0.016 0.000 0.279 62 V C -0.127 176.000 176.094 0.055 0.000 1.029 62 V CA -0.460 61.853 62.300 0.022 0.000 0.870 62 V CB 1.646 33.457 31.823 -0.020 0.000 0.984 62 V HN 0.665 nan 8.190 nan 0.000 0.451 63 V N 6.079 126.025 119.914 0.053 0.000 2.370 63 V HA 0.407 4.518 4.120 -0.016 0.000 0.283 63 V C -0.096 176.048 176.094 0.083 0.000 1.023 63 V CA -0.509 61.840 62.300 0.083 0.000 0.857 63 V CB 1.769 33.629 31.823 0.061 0.000 0.985 63 V HN 0.602 nan 8.190 nan 0.000 0.443 64 V N 4.907 124.881 119.914 0.100 0.000 2.357 64 V HA 0.431 4.541 4.120 -0.016 0.000 0.284 64 V C 0.386 176.557 176.094 0.130 0.000 1.018 64 V CA -0.389 61.960 62.300 0.082 0.000 0.841 64 V CB 1.930 33.779 31.823 0.043 0.000 0.991 64 V HN 0.993 nan 8.190 nan 0.000 0.437 65 S N 5.933 121.718 115.700 0.142 0.000 2.554 65 S HA 0.775 5.235 4.470 -0.016 0.000 0.278 65 S C -0.616 174.031 174.600 0.079 0.000 1.242 65 S CA -0.608 57.689 58.200 0.162 0.000 1.051 65 S CB 1.301 64.645 63.200 0.239 0.000 0.986 65 S HN 0.516 nan 8.310 nan 0.000 0.502 66 I N 3.077 123.666 120.570 0.031 0.000 2.476 66 I HA 0.482 4.642 4.170 -0.016 0.000 0.281 66 I C -1.407 174.760 176.117 0.085 0.000 1.040 66 I CA -0.383 60.932 61.300 0.025 0.000 1.094 66 I CB 1.211 39.204 38.000 -0.011 0.000 1.219 66 I HN 0.721 nan 8.210 nan 0.000 0.450 67 F N 6.905 126.813 119.950 -0.070 0.000 2.630 67 F HA 0.467 4.986 4.527 -0.013 0.000 0.325 67 F C -1.257 174.543 175.800 0.001 0.000 1.184 67 F CA -0.704 57.259 58.000 -0.062 0.000 1.011 67 F CB 1.419 40.366 39.000 -0.088 0.000 1.268 67 F HN -0.032 nan 8.300 nan 0.000 0.480 68 V N 5.317 124.844 119.914 -0.645 0.000 2.372 68 V HA 0.165 4.275 4.120 -0.016 0.000 0.261 68 V C -0.023 175.525 176.094 -0.910 0.000 1.055 68 V CA -0.509 61.464 62.300 -0.545 0.000 0.930 68 V CB 0.623 32.259 31.823 -0.312 0.000 1.031 68 V HN 0.669 nan 8.190 nan 0.000 0.479 69 N N 8.288 126.665 118.700 -0.538 0.000 2.402 69 N HA 0.247 4.977 4.740 -0.016 0.000 0.252 69 N C -0.885 174.521 175.510 -0.173 0.000 1.118 69 N CA -1.761 51.113 53.050 -0.294 0.000 0.945 69 N CB 1.298 39.817 38.487 0.054 0.000 1.147 69 N HN 0.318 nan 8.380 nan 0.000 0.495 70 P HA -0.133 nan 4.420 nan 0.000 0.226 70 P C 1.151 178.390 177.300 -0.101 0.000 1.153 70 P CA 0.896 63.914 63.100 -0.135 0.000 0.777 70 P CB 0.273 31.885 31.700 -0.147 0.000 0.794 71 M N -1.086 118.461 119.600 -0.088 0.000 2.506 71 M HA -0.004 4.466 4.480 -0.016 0.000 0.260 71 M C 1.281 177.565 176.300 -0.026 0.000 1.104 71 M CA 0.759 56.022 55.300 -0.060 0.000 1.112 71 M CB -0.232 32.352 32.600 -0.026 0.000 1.401 71 M HN -0.070 nan 8.290 nan 0.000 0.473 84 R N -0.704 119.802 120.500 0.010 0.000 2.566 84 R HA 0.802 5.133 4.340 -0.016 0.000 0.271 84 R C -1.450 174.848 176.300 -0.003 0.000 1.071 84 R CA -0.842 55.254 56.100 -0.006 0.000 0.915 84 R CB 1.451 31.742 30.300 -0.015 0.000 1.228 84 R HN 0.265 nan 8.270 nan 0.000 0.449 85 T N 0.671 115.219 114.554 -0.010 0.000 3.226 85 T HA 0.283 4.623 4.350 -0.016 0.000 0.378 85 T C -2.394 172.297 174.700 -0.014 0.000 1.380 85 T CA -1.738 60.357 62.100 -0.009 0.000 1.396 85 T CB 1.396 70.261 68.868 -0.004 0.000 1.044 85 T HN 0.285 nan 8.240 nan 0.000 0.586 86 P HA -0.092 nan 4.420 nan 0.000 0.213 86 P C 1.258 178.550 177.300 -0.013 0.000 1.170 86 P CA 1.103 64.195 63.100 -0.013 0.000 0.898 86 P CB 0.206 31.901 31.700 -0.008 0.000 0.787 87 D N -0.934 119.460 120.400 -0.010 0.000 2.144 87 D HA -0.156 4.474 4.640 -0.016 0.000 0.200 87 D C 1.718 178.012 176.300 -0.010 0.000 0.978 87 D CA 1.220 55.214 54.000 -0.010 0.000 0.833 87 D CB -0.779 40.016 40.800 -0.008 0.000 0.961 87 D HN 0.192 nan 8.370 nan 0.000 0.470 88 D N 0.766 121.161 120.400 -0.009 0.000 2.117 88 D HA -0.147 4.483 4.640 -0.016 0.000 0.197 88 D C 1.369 177.663 176.300 -0.011 0.000 0.987 88 D CA 1.075 55.070 54.000 -0.007 0.000 0.829 88 D CB 0.070 40.868 40.800 -0.004 0.000 0.961 88 D HN -0.093 nan 8.370 nan 0.000 0.460 89 D N -0.044 120.344 120.400 -0.019 0.000 2.106 89 D HA -0.155 4.475 4.640 -0.016 0.000 0.191 89 D C 2.277 178.564 176.300 -0.022 0.000 0.997 89 D CA 0.815 54.797 54.000 -0.031 0.000 0.834 89 D CB -0.399 40.373 40.800 -0.046 0.000 0.956 89 D HN 0.326 nan 8.370 nan 0.000 0.448 90 L N 0.518 121.732 121.223 -0.016 0.000 2.093 90 L HA -0.111 4.219 4.340 -0.016 0.000 0.208 90 L C 2.567 179.431 176.870 -0.010 0.000 1.085 90 L CA 0.998 55.832 54.840 -0.011 0.000 0.755 90 L CB -0.494 41.558 42.059 -0.012 0.000 0.904 90 L HN -0.027 nan 8.230 nan 0.000 0.435 91 A N -0.318 122.496 122.820 -0.010 0.000 1.908 91 A HA -0.256 4.054 4.320 -0.016 0.000 0.218 91 A C 2.256 179.837 177.584 -0.005 0.000 1.181 91 A CA 1.603 53.635 52.037 -0.008 0.000 0.627 91 A CB -0.463 18.532 19.000 -0.007 0.000 0.818 91 A HN 0.466 nan 8.150 nan 0.000 0.445 92 Q N -0.538 119.260 119.800 -0.004 0.000 2.050 92 Q HA -0.115 4.215 4.340 -0.016 0.000 0.202 92 Q C 2.137 178.138 176.000 0.000 0.000 0.980 92 Q CA 1.512 57.316 55.803 0.001 0.000 0.840 92 Q CB -0.327 28.413 28.738 0.003 0.000 0.898 92 Q HN 0.707 nan 8.270 nan 0.000 0.424 93 L N -0.025 121.196 121.223 -0.003 0.000 2.046 93 L HA -0.192 4.138 4.340 -0.016 0.000 0.208 93 L C 2.628 179.500 176.870 0.003 0.000 1.077 93 L CA 1.097 55.938 54.840 0.001 0.000 0.747 93 L CB -0.451 41.610 42.059 0.004 0.000 0.896 93 L HN 0.186 nan 8.230 nan 0.000 0.432 94 R N 0.292 120.791 120.500 -0.001 0.000 2.091 94 R HA -0.201 4.129 4.340 -0.016 0.000 0.238 94 R C 2.342 178.640 176.300 -0.004 0.000 1.136 94 R CA 1.589 57.687 56.100 -0.004 0.000 0.959 94 R CB -0.275 30.019 30.300 -0.010 0.000 0.856 94 R HN 0.375 nan 8.270 nan 0.000 0.437 95 A N 0.596 123.414 122.820 -0.002 0.000 2.019 95 A HA -0.116 4.195 4.320 -0.016 0.000 0.219 95 A C 1.568 179.152 177.584 0.000 0.000 1.164 95 A CA 1.276 53.312 52.037 -0.001 0.000 0.644 95 A CB -0.150 18.851 19.000 0.001 0.000 0.805 95 A HN 0.296 nan 8.150 nan 0.000 0.449 96 E N -1.166 119.034 120.200 0.001 0.000 2.489 96 E HA 0.162 4.502 4.350 -0.016 0.000 0.193 96 E C 1.152 177.751 176.600 -0.002 0.000 1.057 96 E CA 0.625 57.024 56.400 -0.001 0.000 0.866 96 E CB -0.183 29.515 29.700 -0.003 0.000 0.916 96 E HN 0.770 nan 8.360 nan 0.000 0.500 97 G N 1.435 110.236 108.800 0.002 0.000 2.147 97 G HA2 -0.280 3.670 3.960 -0.016 0.000 0.244 97 G HA3 -0.280 3.670 3.960 -0.016 0.000 0.244 97 G C 0.404 175.314 174.900 0.017 0.000 1.005 97 G CA 0.353 45.457 45.100 0.007 0.000 0.713 97 G HN 0.175 nan 8.290 nan 0.000 0.515 98 V N 0.135 120.060 119.914 0.018 0.000 2.572 98 V HA 0.195 4.306 4.120 -0.016 0.000 0.291 98 V C 1.417 177.550 176.094 0.064 0.000 1.039 98 V CA 1.002 63.324 62.300 0.036 0.000 1.055 98 V CB 1.362 33.201 31.823 0.028 0.000 0.969 98 V HN 0.542 nan 8.190 nan 0.000 0.482 99 E N 3.840 124.108 120.200 0.113 0.000 2.415 99 E HA 0.281 4.621 4.350 -0.016 0.000 0.197 99 E C -0.189 176.572 176.600 0.268 0.000 1.007 99 E CA 0.372 56.881 56.400 0.180 0.000 0.890 99 E CB 0.552 30.426 29.700 0.291 0.000 0.891 99 E HN 0.609 nan 8.360 nan 0.000 0.496 100 I N 0.681 121.392 120.570 0.236 0.000 2.499 100 I HA 0.385 4.545 4.170 -0.016 0.000 0.288 100 I C -1.029 175.211 176.117 0.204 0.000 1.048 100 I CA -0.853 60.616 61.300 0.281 0.000 1.062 100 I CB 2.124 40.309 38.000 0.308 0.000 1.238 100 I HN -0.147 nan 8.210 nan 0.000 0.426 101 A N 5.880 128.820 122.820 0.199 0.000 2.331 101 A HA 0.741 5.051 4.320 -0.016 0.000 0.320 101 A C -1.346 176.418 177.584 0.300 0.000 1.138 101 A CA -0.352 51.793 52.037 0.180 0.000 0.790 101 A CB 0.952 20.007 19.000 0.091 0.000 1.206 101 A HN 0.532 nan 8.150 nan 0.000 0.470 102 F N 3.529 123.548 119.950 0.114 0.000 2.375 102 F HA 0.553 5.071 4.527 -0.016 0.000 0.361 102 F C 0.400 176.256 175.800 0.093 0.000 1.117 102 F CA -0.801 57.271 58.000 0.120 0.000 1.037 102 F CB 1.738 40.788 39.000 0.085 0.000 1.192 102 F HN 0.445 nan 8.300 nan 0.000 0.452 103 T N 5.307 119.779 114.554 -0.136 0.000 3.427 103 T HA 0.441 4.782 4.350 -0.016 0.000 0.306 103 T C -2.934 171.629 174.700 -0.227 0.000 1.733 103 T CA -1.712 60.283 62.100 -0.174 0.000 1.599 103 T CB 0.286 69.142 68.868 -0.020 0.000 0.964 103 T HN 0.363 nan 8.240 nan 0.000 0.701 104 P HA 0.291 nan 4.420 nan 0.000 0.276 104 P C 0.417 177.703 177.300 -0.023 0.000 1.252 104 P CA -0.126 62.786 63.100 -0.314 0.000 0.802 104 P CB 0.971 32.293 31.700 -0.630 0.000 1.035 105 T N -2.535 112.047 114.554 0.046 0.000 2.849 105 T HA 0.136 4.476 4.350 -0.016 0.000 0.284 105 T C 1.395 176.267 174.700 0.287 0.000 1.004 105 T CA -0.113 62.082 62.100 0.159 0.000 1.021 105 T CB -0.498 68.433 68.868 0.106 0.000 1.013 105 T HN 0.318 nan 8.240 nan 0.000 0.527 106 T N 1.515 116.309 114.554 0.399 0.000 2.720 106 T HA -0.106 4.235 4.350 -0.016 0.000 0.268 106 T C 2.380 177.285 174.700 0.342 0.000 1.037 106 T CA 1.599 63.995 62.100 0.494 0.000 1.144 106 T CB -0.890 68.149 68.868 0.285 0.000 0.864 106 T HN 0.817 nan 8.240 nan 0.000 0.444 107 A N 1.312 124.253 122.820 0.201 0.000 1.933 107 A HA 0.146 4.456 4.320 -0.016 0.000 0.218 107 A C 2.625 180.273 177.584 0.107 0.000 1.175 107 A CA 1.826 53.950 52.037 0.146 0.000 0.628 107 A CB -1.007 18.051 19.000 0.098 0.000 0.814 107 A HN 0.523 nan 8.150 nan 0.000 0.444 108 A N -1.139 121.725 122.820 0.074 0.000 1.930 108 A HA -0.038 4.272 4.320 -0.016 0.000 0.217 108 A C 2.133 179.687 177.584 -0.050 0.000 1.175 108 A CA 1.743 53.793 52.037 0.023 0.000 0.627 108 A CB -0.379 18.636 19.000 0.027 0.000 0.815 108 A HN 0.428 nan 8.150 nan 0.000 0.443 109 M N -2.022 117.504 119.600 -0.123 0.000 2.288 109 M HA 0.064 4.534 4.480 -0.016 0.000 0.266 109 M C -0.077 175.937 176.300 -0.478 0.000 1.072 109 M CA 1.107 56.180 55.300 -0.380 0.000 1.132 109 M CB -0.609 31.567 32.600 -0.707 0.000 1.386 109 M HN 0.477 nan 8.290 nan 0.000 0.432 110 Y N 0.019 120.329 120.300 0.017 0.000 2.495 110 Y HA 0.264 4.806 4.550 -0.014 0.000 0.362 110 Y C -1.511 174.409 175.900 0.033 0.000 0.956 110 Y CA -1.794 56.328 58.100 0.038 0.000 1.127 110 Y CB -0.116 38.387 38.460 0.072 0.000 1.173 110 Y HN 0.105 nan 8.280 nan 0.000 0.639 111 P HA -0.125 nan 4.420 nan 0.000 0.220 111 P C 0.230 177.574 177.300 0.074 0.000 1.148 111 P CA 1.522 64.665 63.100 0.072 0.000 0.803 111 P CB 0.566 32.286 31.700 0.033 0.000 0.782 112 D N -0.437 120.012 120.400 0.081 0.000 2.388 112 D HA 0.229 4.859 4.640 -0.016 0.000 0.221 112 D C 1.271 177.628 176.300 0.094 0.000 1.133 112 D CA 0.409 54.452 54.000 0.072 0.000 0.831 112 D CB 0.604 41.434 40.800 0.051 0.000 0.962 112 D HN 0.132 nan 8.370 nan 0.000 0.502 113 G N 1.402 110.283 108.800 0.135 0.000 2.697 113 G HA2 -0.293 3.657 3.960 -0.016 0.000 0.240 113 G HA3 -0.293 3.657 3.960 -0.016 0.000 0.240 113 G C -0.267 174.734 174.900 0.168 0.000 1.346 113 G CA -0.757 44.419 45.100 0.126 0.000 0.887 113 G HN 0.287 nan 8.290 nan 0.000 0.569 114 L N 1.129 122.403 121.223 0.086 0.000 2.361 114 L HA 0.505 4.835 4.340 -0.016 0.000 0.278 114 L C 1.374 178.296 176.870 0.087 0.000 1.113 114 L CA 0.271 55.167 54.840 0.094 0.000 0.849 114 L CB 1.035 43.099 42.059 0.009 0.000 1.155 114 L HN 0.842 nan 8.230 nan 0.000 0.452 115 R N 1.120 121.684 120.500 0.106 0.000 3.161 115 R HA 0.246 4.576 4.340 -0.016 0.000 0.104 115 R C -0.275 176.064 176.300 0.065 0.000 1.197 115 R CA -0.317 55.825 56.100 0.071 0.000 0.965 115 R CB 0.538 30.875 30.300 0.061 0.000 0.892 115 R HN 0.502 nan 8.270 nan 0.000 0.388 116 T N 1.999 116.588 114.554 0.057 0.000 2.870 116 T HA 0.286 4.626 4.350 -0.016 0.000 0.300 116 T C -0.014 174.730 174.700 0.072 0.000 0.989 116 T CA 0.022 62.150 62.100 0.046 0.000 1.139 116 T CB 1.158 70.037 68.868 0.018 0.000 0.920 116 T HN 0.566 nan 8.240 nan 0.000 0.537 117 T N -1.200 113.399 114.554 0.076 0.000 2.838 117 T HA 0.636 4.977 4.350 -0.016 0.000 0.292 117 T C -0.536 174.233 174.700 0.114 0.000 1.113 117 T CA -0.901 61.261 62.100 0.103 0.000 1.008 117 T CB 0.929 69.860 68.868 0.105 0.000 1.259 117 T HN 0.275 nan 8.240 nan 0.000 0.520 118 V N 1.798 121.797 119.914 0.142 0.000 2.465 118 V HA 0.470 4.580 4.120 -0.016 0.000 0.279 118 V C 0.140 176.310 176.094 0.127 0.000 1.045 118 V CA -0.534 61.876 62.300 0.183 0.000 0.938 118 V CB 0.999 32.946 31.823 0.205 0.000 0.986 118 V HN 0.985 nan 8.190 nan 0.000 0.467 119 Q N 6.554 126.430 119.800 0.127 0.000 2.398 119 Q HA 0.453 4.783 4.340 -0.016 0.000 0.251 119 Q C -2.474 173.551 176.000 0.042 0.000 0.999 119 Q CA -1.442 54.408 55.803 0.080 0.000 0.874 119 Q CB 1.449 30.232 28.738 0.075 0.000 1.215 119 Q HN 0.571 nan 8.270 nan 0.000 0.470 120 P HA 0.182 nan 4.420 nan 0.000 0.272 120 P C -0.033 177.248 177.300 -0.032 0.000 1.240 120 P CA -0.314 62.768 63.100 -0.030 0.000 0.791 120 P CB 0.593 32.289 31.700 -0.008 0.000 0.978 121 G N 0.969 109.727 108.800 -0.071 0.000 2.611 121 G HA2 0.205 4.155 3.960 -0.016 0.000 0.273 121 G HA3 0.205 4.155 3.960 -0.016 0.000 0.273 121 G C -1.524 173.352 174.900 -0.040 0.000 1.305 121 G CA -0.809 44.258 45.100 -0.055 0.000 1.010 121 G HN 0.341 nan 8.290 nan 0.000 0.509 122 P HA -0.096 nan 4.420 nan 0.000 0.225 122 P C 1.963 179.246 177.300 -0.028 0.000 1.148 122 P CA 0.186 63.274 63.100 -0.020 0.000 0.779 122 P CB 0.112 31.800 31.700 -0.020 0.000 0.780 123 L N 0.527 121.715 121.223 -0.058 0.000 2.127 123 L HA -0.112 4.218 4.340 -0.016 0.000 0.211 123 L C 2.264 179.095 176.870 -0.065 0.000 1.089 123 L CA 1.943 56.734 54.840 -0.082 0.000 0.757 123 L CB -1.450 40.530 42.059 -0.132 0.000 0.899 123 L HN -0.066 nan 8.230 nan 0.000 0.434 124 A N -0.931 121.869 122.820 -0.033 0.000 2.121 124 A HA 0.066 4.376 4.320 -0.016 0.000 0.218 124 A C 2.301 180.011 177.584 0.211 0.000 1.154 124 A CA 1.300 53.407 52.037 0.118 0.000 0.679 124 A CB -0.832 18.263 19.000 0.158 0.000 0.795 124 A HN 0.562 nan 8.150 nan 0.000 0.458 125 A N -0.551 122.327 122.820 0.096 0.000 2.132 125 A HA 0.196 4.506 4.320 -0.016 0.000 0.213 125 A C 0.864 178.482 177.584 0.055 0.000 1.154 125 A CA 0.084 52.166 52.037 0.076 0.000 0.753 125 A CB 0.006 19.030 19.000 0.039 0.000 0.826 125 A HN 0.599 nan 8.150 nan 0.000 0.469 126 E N -0.779 119.442 120.200 0.035 0.000 2.280 126 E HA 0.530 4.870 4.350 -0.016 0.000 0.261 126 E C 0.321 176.905 176.600 -0.027 0.000 1.088 126 E CA -0.452 55.936 56.400 -0.020 0.000 0.915 126 E CB 0.839 30.503 29.700 -0.059 0.000 1.141 126 E HN 0.249 nan 8.360 nan 0.000 0.433 127 L N -0.211 120.909 121.223 -0.172 0.000 5.154 127 L HA -0.423 3.908 4.340 -0.016 0.000 0.053 127 L C 1.698 178.561 176.870 -0.012 0.000 3.137 127 L CA 1.404 56.008 54.840 -0.394 0.000 1.466 127 L CB -1.127 40.658 42.059 -0.456 0.000 2.980 127 L HN 0.600 nan 8.230 nan 0.000 0.938 128 E N 0.669 120.979 120.200 0.184 0.000 2.265 128 E HA -0.087 4.253 4.350 -0.016 0.000 0.196 128 E C 1.892 178.563 176.600 0.118 0.000 0.996 128 E CA 1.284 57.818 56.400 0.222 0.000 0.832 128 E CB -0.350 29.506 29.700 0.261 0.000 0.756 128 E HN 0.730 nan 8.360 nan 0.000 0.491 129 G N 0.573 109.496 108.800 0.205 0.000 2.598 129 G HA2 -0.108 3.842 3.960 -0.016 0.000 0.215 129 G HA3 -0.108 3.842 3.960 -0.016 0.000 0.215 129 G C 1.515 176.460 174.900 0.075 0.000 1.131 129 G CA 0.668 45.861 45.100 0.155 0.000 0.785 129 G HN 0.367 nan 8.290 nan 0.000 0.539 130 G N 1.868 110.706 108.800 0.064 0.000 2.552 130 G HA2 -0.112 3.838 3.960 -0.016 0.000 0.216 130 G HA3 -0.112 3.838 3.960 -0.016 0.000 0.216 130 G C 0.198 175.117 174.900 0.032 0.000 1.240 130 G CA 1.168 46.296 45.100 0.047 0.000 0.796 130 G HN 0.418 nan 8.290 nan 0.000 0.568 131 P HA 0.064 nan 4.420 nan 0.000 0.221 131 P C 0.492 177.777 177.300 -0.025 0.000 1.150 131 P CA 0.773 63.872 63.100 -0.001 0.000 0.800 131 P CB 0.254 31.950 31.700 -0.008 0.000 0.787 132 R N -0.519 119.958 120.500 -0.039 0.000 2.585 132 R HA 0.203 4.533 4.340 -0.016 0.000 0.278 132 R C -1.948 174.341 176.300 -0.018 0.000 1.663 132 R CA -1.216 54.851 56.100 -0.056 0.000 1.592 132 R CB 0.912 31.123 30.300 -0.149 0.000 1.200 132 R HN 0.093 nan 8.270 nan 0.000 0.611 133 P HA -0.144 nan 4.420 nan 0.000 0.222 133 P C 0.856 178.187 177.300 0.051 0.000 1.147 133 P CA 1.301 64.426 63.100 0.040 0.000 0.790 133 P CB 0.379 32.098 31.700 0.031 0.000 0.780 134 T N -5.943 108.631 114.554 0.033 0.000 3.054 134 T HA 0.073 4.413 4.350 -0.016 0.000 0.255 134 T C 1.622 176.330 174.700 0.014 0.000 1.035 134 T CA -0.013 62.107 62.100 0.033 0.000 0.941 134 T CB -0.961 67.919 68.868 0.020 0.000 1.026 134 T HN 0.040 nan 8.240 nan 0.000 0.533 135 H N 1.103 120.092 119.070 -0.136 0.000 2.319 135 H HA 0.010 4.557 4.556 -0.015 0.000 0.299 135 H C 1.272 176.490 175.328 -0.184 0.000 1.092 135 H CA 1.793 57.695 56.048 -0.242 0.000 1.302 135 H CB -0.546 28.928 29.762 -0.480 0.000 1.373 135 H HN 0.385 nan 8.280 nan 0.000 0.497 136 F N 0.324 120.229 119.950 -0.075 0.000 2.259 136 F HA 0.083 4.599 4.527 -0.017 0.000 0.298 136 F C 2.740 178.474 175.800 -0.110 0.000 1.088 136 F CA 0.857 58.770 58.000 -0.143 0.000 1.358 136 F CB -1.020 37.962 39.000 -0.030 0.000 1.040 136 F HN 0.360 nan 8.300 nan 0.000 0.505 137 A N 0.485 123.368 122.820 0.105 0.000 1.908 137 A HA -0.123 4.187 4.320 -0.016 0.000 0.218 137 A C 2.631 180.246 177.584 0.052 0.000 1.181 137 A CA 1.967 54.048 52.037 0.073 0.000 0.627 137 A CB -1.567 17.473 19.000 0.066 0.000 0.818 137 A HN 0.397 nan 8.150 nan 0.000 0.445 138 G N -0.593 108.206 108.800 -0.003 0.000 2.421 138 G HA2 -0.135 3.815 3.960 -0.016 0.000 0.216 138 G HA3 -0.135 3.815 3.960 -0.016 0.000 0.216 138 G C 1.531 176.448 174.900 0.028 0.000 1.171 138 G CA 1.341 46.446 45.100 0.008 0.000 0.775 138 G HN 0.342 nan 8.290 nan 0.000 0.543 139 V N 0.969 120.843 119.914 -0.065 0.000 2.295 139 V HA -0.119 3.991 4.120 -0.016 0.000 0.246 139 V C 2.895 179.028 176.094 0.065 0.000 1.049 139 V CA 1.387 63.684 62.300 -0.005 0.000 1.024 139 V CB -0.461 31.331 31.823 -0.051 0.000 0.648 139 V HN 0.313 nan 8.190 nan 0.000 0.447 140 L N -0.375 120.883 121.223 0.057 0.000 2.093 140 L HA -0.151 4.179 4.340 -0.016 0.000 0.208 140 L C 2.631 179.562 176.870 0.102 0.000 1.085 140 L CA 1.878 56.750 54.840 0.053 0.000 0.755 140 L CB -1.002 41.072 42.059 0.024 0.000 0.904 140 L HN 0.409 nan 8.230 nan 0.000 0.435 141 T N -0.341 114.286 114.554 0.121 0.000 2.674 141 T HA -0.166 4.174 4.350 -0.016 0.000 0.265 141 T C 2.019 176.806 174.700 0.145 0.000 1.039 141 T CA 1.345 63.534 62.100 0.147 0.000 1.150 141 T CB -0.265 68.709 68.868 0.177 0.000 0.864 141 T HN 0.052 nan 8.240 nan 0.000 0.427 142 V N 1.148 121.172 119.914 0.184 0.000 2.295 142 V HA -0.136 3.974 4.120 -0.016 0.000 0.246 142 V C 2.688 178.878 176.094 0.160 0.000 1.049 142 V CA 1.250 63.666 62.300 0.192 0.000 1.024 142 V CB -0.650 31.358 31.823 0.309 0.000 0.648 142 V HN 0.301 nan 8.190 nan 0.000 0.447 143 V N -0.232 119.787 119.914 0.175 0.000 2.332 143 V HA -0.257 3.853 4.120 -0.016 0.000 0.248 143 V C 2.389 178.573 176.094 0.151 0.000 1.055 143 V CA 2.130 64.548 62.300 0.196 0.000 1.038 143 V CB -0.593 31.352 31.823 0.203 0.000 0.651 143 V HN 0.522 nan 8.190 nan 0.000 0.450 144 L N 0.225 121.524 121.223 0.127 0.000 2.012 144 L HA -0.187 4.144 4.340 -0.016 0.000 0.210 144 L C 2.387 179.299 176.870 0.070 0.000 1.073 144 L CA 2.021 56.931 54.840 0.116 0.000 0.748 144 L CB -0.744 41.405 42.059 0.150 0.000 0.891 144 L HN 0.223 nan 8.230 nan 0.000 0.431 145 K N -0.758 119.668 120.400 0.044 0.000 2.057 145 K HA -0.155 4.155 4.320 -0.016 0.000 0.207 145 K C 2.103 178.709 176.600 0.009 0.000 1.049 145 K CA 1.758 58.038 56.287 -0.011 0.000 0.931 145 K CB -0.354 32.097 32.500 -0.081 0.000 0.714 145 K HN 0.336 nan 8.250 nan 0.000 0.440 146 L N 0.804 122.063 121.223 0.060 0.000 2.046 146 L HA -0.187 4.144 4.340 -0.016 0.000 0.208 146 L C 2.283 179.186 176.870 0.055 0.000 1.077 146 L CA 1.014 55.911 54.840 0.095 0.000 0.747 146 L CB -0.369 41.785 42.059 0.158 0.000 0.896 146 L HN 0.193 nan 8.230 nan 0.000 0.432 147 L N -0.862 120.400 121.223 0.064 0.000 2.083 147 L HA -0.208 4.122 4.340 -0.016 0.000 0.209 147 L C 2.760 179.631 176.870 0.001 0.000 1.083 147 L CA 0.949 55.815 54.840 0.043 0.000 0.752 147 L CB -0.436 41.665 42.059 0.069 0.000 0.899 147 L HN 0.355 nan 8.230 nan 0.000 0.433 148 Q N -0.342 119.454 119.800 -0.007 0.000 2.187 148 Q HA -0.043 4.288 4.340 -0.016 0.000 0.199 148 Q C 2.283 178.239 176.000 -0.073 0.000 0.957 148 Q CA 1.251 57.032 55.803 -0.036 0.000 0.857 148 Q CB 0.030 28.747 28.738 -0.035 0.000 0.929 148 Q HN 0.562 nan 8.270 nan 0.000 0.453 149 I N -0.270 120.246 120.570 -0.090 0.000 2.233 149 I HA -0.191 3.969 4.170 -0.016 0.000 0.243 149 I C 2.098 178.091 176.117 -0.207 0.000 1.093 149 I CA 0.818 62.018 61.300 -0.165 0.000 1.380 149 I CB -0.042 37.836 38.000 -0.204 0.000 1.067 149 I HN -0.068 nan 8.210 nan 0.000 0.413 150 V N -0.654 119.160 119.914 -0.166 0.000 2.725 150 V HA -0.009 4.101 4.120 -0.016 0.000 0.247 150 V C 1.298 177.325 176.094 -0.111 0.000 1.058 150 V CA 0.242 62.444 62.300 -0.162 0.000 1.080 150 V CB -0.561 31.200 31.823 -0.104 0.000 0.713 150 V HN 0.471 nan 8.190 nan 0.000 0.465 151 R N 0.621 121.076 120.500 -0.075 0.000 3.188 151 R HA -0.153 4.177 4.340 -0.016 0.000 0.247 151 R C -2.352 173.922 176.300 -0.044 0.000 0.918 151 R CA 0.169 56.236 56.100 -0.055 0.000 0.629 151 R CB -1.095 29.165 30.300 -0.067 0.000 1.087 151 R HN 0.414 nan 8.270 nan 0.000 0.462 152 P HA 0.081 nan 4.420 nan 0.000 0.276 152 P C -0.169 177.127 177.300 -0.007 0.000 1.244 152 P CA -0.235 62.859 63.100 -0.009 0.000 0.801 152 P CB 0.627 32.336 31.700 0.015 0.000 1.006 153 D N 0.887 121.287 120.400 0.001 0.000 2.194 153 D HA -0.014 4.616 4.640 -0.016 0.000 0.204 153 D C 0.571 176.861 176.300 -0.017 0.000 0.964 153 D CA 1.282 55.280 54.000 -0.003 0.000 0.846 153 D CB 0.455 41.259 40.800 0.006 0.000 0.962 153 D HN 0.401 nan 8.370 nan 0.000 0.490 154 R N -0.104 120.391 120.500 -0.009 0.000 2.651 154 R HA 0.562 4.892 4.340 -0.016 0.000 0.278 154 R C -1.353 174.882 176.300 -0.109 0.000 1.010 154 R CA -0.612 55.419 56.100 -0.116 0.000 0.896 154 R CB 3.215 33.411 30.300 -0.174 0.000 1.211 154 R HN -0.170 nan 8.270 nan 0.000 0.456 155 V N 3.420 123.174 119.914 -0.266 0.000 2.656 155 V HA 0.635 4.746 4.120 -0.016 0.000 0.307 155 V C -1.624 174.190 176.094 -0.465 0.000 1.051 155 V CA -0.642 61.538 62.300 -0.200 0.000 0.893 155 V CB 1.674 33.456 31.823 -0.070 0.000 0.999 155 V HN 0.588 nan 8.190 nan 0.000 0.426 156 F N 6.454 126.188 119.950 -0.360 0.000 2.482 156 F HA 0.763 5.280 4.527 -0.017 0.000 0.331 156 F C -0.481 175.003 175.800 -0.526 0.000 1.115 156 F CA -0.527 57.312 58.000 -0.269 0.000 0.955 156 F CB 1.806 40.722 39.000 -0.140 0.000 1.136 156 F HN 0.343 nan 8.300 nan 0.000 0.452 157 F N 0.448 120.499 119.950 0.169 0.000 2.599 157 F HA 0.657 5.174 4.527 -0.018 0.000 0.311 157 F C 0.576 176.449 175.800 0.122 0.000 1.076 157 F CA -1.358 56.720 58.000 0.131 0.000 0.937 157 F CB 1.672 40.715 39.000 0.071 0.000 1.282 157 F HN 0.539 nan 8.300 nan 0.000 0.460 158 G N 0.548 109.534 108.800 0.310 0.000 2.527 158 G HA2 0.223 4.174 3.960 -0.016 0.000 0.248 158 G HA3 0.223 4.174 3.960 -0.016 0.000 0.248 158 G C 0.326 175.351 174.900 0.208 0.000 1.231 158 G CA -0.347 44.881 45.100 0.213 0.000 0.838 158 G HN 0.836 nan 8.290 nan 0.000 0.570 159 E N 0.299 120.611 120.200 0.186 0.000 2.427 159 E HA -0.066 4.274 4.350 -0.016 0.000 0.196 159 E C 2.094 178.831 176.600 0.229 0.000 1.028 159 E CA 0.083 56.616 56.400 0.222 0.000 0.864 159 E CB 0.188 30.030 29.700 0.236 0.000 0.813 159 E HN 0.557 nan 8.360 nan 0.000 0.514 160 K N 1.148 121.653 120.400 0.174 0.000 2.044 160 K HA -0.133 4.177 4.320 -0.016 0.000 0.210 160 K C 0.242 176.952 176.600 0.184 0.000 1.049 160 K CA 1.045 57.424 56.287 0.153 0.000 0.927 160 K CB 0.104 32.674 32.500 0.118 0.000 0.713 160 K HN 0.046 nan 8.250 nan 0.000 0.443 161 D N 0.459 120.973 120.400 0.190 0.000 2.563 161 D HA -0.026 4.604 4.640 -0.016 0.000 0.222 161 D C 0.298 176.702 176.300 0.175 0.000 1.145 161 D CA -0.017 54.105 54.000 0.204 0.000 1.001 161 D CB 0.311 41.240 40.800 0.215 0.000 1.049 161 D HN 0.213 nan 8.370 nan 0.000 0.515 162 Y N 1.844 122.190 120.300 0.077 0.000 2.200 162 Y HA -0.249 4.292 4.550 -0.015 0.000 0.290 162 Y C 2.496 178.381 175.900 -0.025 0.000 1.137 162 Y CA 1.765 59.883 58.100 0.030 0.000 1.163 162 Y CB 0.288 38.770 38.460 0.037 0.000 0.988 162 Y HN 0.216 nan 8.280 nan 0.000 0.518 163 Q N 0.023 119.892 119.800 0.114 0.000 2.096 163 Q HA -0.320 4.010 4.340 -0.016 0.000 0.204 163 Q C 2.394 178.174 176.000 -0.367 0.000 0.982 163 Q CA 2.029 57.771 55.803 -0.102 0.000 0.850 163 Q CB -0.248 28.482 28.738 -0.015 0.000 0.901 163 Q HN 0.678 nan 8.270 nan 0.000 0.422 164 Q N -0.097 119.586 119.800 -0.196 0.000 2.061 164 Q HA -0.219 4.111 4.340 -0.016 0.000 0.204 164 Q C 2.163 177.958 176.000 -0.342 0.000 0.984 164 Q CA 1.566 57.243 55.803 -0.209 0.000 0.846 164 Q CB -0.189 28.616 28.738 0.112 0.000 0.902 164 Q HN 0.442 nan 8.270 nan 0.000 0.421 165 L N 0.232 121.259 121.223 -0.325 0.000 2.012 165 L HA -0.165 4.165 4.340 -0.016 0.000 0.210 165 L C 2.217 178.838 176.870 -0.415 0.000 1.073 165 L CA 1.586 56.189 54.840 -0.395 0.000 0.748 165 L CB -0.761 41.097 42.059 -0.335 0.000 0.891 165 L HN 0.137 nan 8.230 nan 0.000 0.431 166 V N -0.376 119.254 119.914 -0.473 0.000 2.343 166 V HA -0.313 3.797 4.120 -0.016 0.000 0.247 166 V C 2.619 178.519 176.094 -0.323 0.000 1.051 166 V CA 2.022 64.089 62.300 -0.388 0.000 1.036 166 V CB -0.607 31.004 31.823 -0.354 0.000 0.654 166 V HN 0.452 nan 8.190 nan 0.000 0.451 167 L N -0.706 120.291 121.223 -0.376 0.000 2.083 167 L HA -0.180 4.151 4.340 -0.016 0.000 0.209 167 L C 2.316 179.010 176.870 -0.293 0.000 1.083 167 L CA 1.626 56.255 54.840 -0.352 0.000 0.752 167 L CB -0.465 41.315 42.059 -0.466 0.000 0.899 167 L HN 0.283 nan 8.230 nan 0.000 0.433 168 I N -0.717 119.663 120.570 -0.316 0.000 2.315 168 I HA -0.257 3.903 4.170 -0.016 0.000 0.248 168 I C 2.637 178.633 176.117 -0.201 0.000 1.117 168 I CA 1.068 62.204 61.300 -0.273 0.000 1.404 168 I CB -0.297 37.449 38.000 -0.422 0.000 1.071 168 I HN 0.157 nan 8.210 nan 0.000 0.419 169 R N 0.543 120.919 120.500 -0.206 0.000 2.105 169 R HA -0.189 4.141 4.340 -0.016 0.000 0.239 169 R C 2.338 178.544 176.300 -0.156 0.000 1.135 169 R CA 1.387 57.394 56.100 -0.155 0.000 0.967 169 R CB -0.291 29.915 30.300 -0.156 0.000 0.861 169 R HN 0.485 nan 8.270 nan 0.000 0.442 170 Q N 0.284 119.970 119.800 -0.191 0.000 2.046 170 Q HA -0.166 4.165 4.340 -0.016 0.000 0.200 170 Q C 2.205 178.052 176.000 -0.255 0.000 0.975 170 Q CA 1.219 56.902 55.803 -0.199 0.000 0.836 170 Q CB -0.231 28.383 28.738 -0.207 0.000 0.896 170 Q HN 0.208 nan 8.270 nan 0.000 0.428 171 L N 0.534 121.586 121.223 -0.286 0.000 1.997 171 L HA -0.232 4.098 4.340 -0.016 0.000 0.216 171 L C 2.179 178.897 176.870 -0.252 0.000 1.074 171 L CA 1.656 56.275 54.840 -0.369 0.000 0.763 171 L CB -0.557 41.366 42.059 -0.227 0.000 0.890 171 L HN 0.002 nan 8.230 nan 0.000 0.434 172 V N -0.115 119.724 119.914 -0.125 0.000 2.295 172 V HA -0.288 3.823 4.120 -0.016 0.000 0.246 172 V C 2.766 178.836 176.094 -0.040 0.000 1.049 172 V CA 1.713 63.987 62.300 -0.043 0.000 1.024 172 V CB -1.314 30.490 31.823 -0.031 0.000 0.648 172 V HN 0.652 nan 8.190 nan 0.000 0.447 173 A N 0.044 122.818 122.820 -0.077 0.000 1.858 173 A HA -0.251 4.059 4.320 -0.016 0.000 0.216 173 A C 1.984 179.540 177.584 -0.047 0.000 1.190 173 A CA 2.114 54.116 52.037 -0.058 0.000 0.617 173 A CB -0.695 18.261 19.000 -0.074 0.000 0.827 173 A HN 0.539 nan 8.150 nan 0.000 0.443 174 D N -1.110 119.218 120.400 -0.120 0.000 2.178 174 D HA -0.059 4.571 4.640 -0.016 0.000 0.202 174 D C 0.854 177.215 176.300 0.101 0.000 0.974 174 D CA 0.971 54.903 54.000 -0.113 0.000 0.841 174 D CB -0.229 40.383 40.800 -0.313 0.000 0.953 174 D HN 0.424 nan 8.370 nan 0.000 0.478 175 F N 0.048 119.986 119.950 -0.020 0.000 2.653 175 F HA 0.172 4.692 4.527 -0.011 0.000 0.304 175 F C 0.163 175.954 175.800 -0.016 0.000 1.092 175 F CA -0.835 57.155 58.000 -0.016 0.000 1.279 175 F CB -1.084 37.908 39.000 -0.013 0.000 1.044 175 F HN -0.166 nan 8.300 nan 0.000 0.564 176 N N 0.392 119.182 118.700 0.150 0.000 2.735 176 N HA -0.225 4.505 4.740 -0.016 0.000 0.248 176 N C -0.669 174.881 175.510 0.066 0.000 1.083 176 N CA 0.205 53.301 53.050 0.077 0.000 0.703 176 N CB -1.777 36.745 38.487 0.059 0.000 1.005 176 N HN 0.202 nan 8.380 nan 0.000 0.550 177 L N 0.258 121.528 121.223 0.078 0.000 2.426 177 L HA 0.117 4.448 4.340 -0.016 0.000 0.271 177 L C 1.276 178.161 176.870 0.025 0.000 1.169 177 L CA -0.169 54.705 54.840 0.056 0.000 0.836 177 L CB 0.385 42.487 42.059 0.072 0.000 1.112 177 L HN 0.216 nan 8.230 nan 0.000 0.465 178 D N 0.427 120.836 120.400 0.014 0.000 2.349 178 D HA -0.020 4.610 4.640 -0.016 0.000 0.224 178 D C 0.553 176.850 176.300 -0.005 0.000 1.029 178 D CA 0.007 54.008 54.000 0.001 0.000 0.879 178 D CB -0.000 40.797 40.800 -0.004 0.000 0.906 178 D HN 0.165 nan 8.370 nan 0.000 0.528 179 V N 0.346 120.259 119.914 -0.002 0.000 2.775 179 V HA 0.516 4.626 4.120 -0.016 0.000 0.299 179 V C -0.030 176.049 176.094 -0.026 0.000 1.062 179 V CA -0.746 61.547 62.300 -0.011 0.000 1.063 179 V CB 0.984 32.810 31.823 0.004 0.000 0.994 179 V HN 0.335 nan 8.190 nan 0.000 0.483 180 A N 6.207 128.996 122.820 -0.052 0.000 2.289 180 A HA 0.625 4.935 4.320 -0.016 0.000 0.298 180 A C -0.483 177.029 177.584 -0.120 0.000 1.208 180 A CA -0.402 51.588 52.037 -0.079 0.000 0.845 180 A CB 0.693 19.639 19.000 -0.091 0.000 1.125 180 A HN 0.859 nan 8.150 nan 0.000 0.517 181 V N 4.055 123.918 119.914 -0.085 0.000 2.406 181 V HA 0.277 4.387 4.120 -0.016 0.000 0.272 181 V C -0.078 175.945 176.094 -0.119 0.000 1.043 181 V CA -0.254 62.011 62.300 -0.060 0.000 0.915 181 V CB 1.157 32.986 31.823 0.010 0.000 0.988 181 V HN 0.584 nan 8.190 nan 0.000 0.466 182 V N 4.531 124.307 119.914 -0.229 0.000 2.357 182 V HA 0.614 4.724 4.120 -0.016 0.000 0.284 182 V C 0.751 176.830 176.094 -0.025 0.000 1.018 182 V CA -0.422 61.737 62.300 -0.236 0.000 0.841 182 V CB 1.612 33.061 31.823 -0.622 0.000 0.991 182 V HN 0.925 nan 8.190 nan 0.000 0.437 183 G N 3.813 112.640 108.800 0.046 0.000 2.325 183 G HA2 0.542 4.493 3.960 -0.016 0.000 0.298 183 G HA3 0.542 4.493 3.960 -0.016 0.000 0.298 183 G C -0.741 174.243 174.900 0.140 0.000 1.134 183 G CA -0.283 44.886 45.100 0.116 0.000 0.876 183 G HN 0.533 nan 8.290 nan 0.000 0.452 184 V N 4.936 124.956 119.914 0.176 0.000 2.398 184 V HA 0.299 4.409 4.120 -0.016 0.000 0.286 184 V C -1.948 174.229 176.094 0.137 0.000 1.026 184 V CA -1.671 60.728 62.300 0.166 0.000 0.868 184 V CB 2.070 34.006 31.823 0.188 0.000 0.982 184 V HN 0.584 nan 8.190 nan 0.000 0.443 185 P HA 0.052 nan 4.420 nan 0.000 0.265 185 P C 0.029 177.383 177.300 0.090 0.000 1.187 185 P CA 0.166 63.324 63.100 0.097 0.000 0.766 185 P CB 0.148 31.894 31.700 0.077 0.000 0.820 186 T N 2.628 117.234 114.554 0.086 0.000 2.829 186 T HA 0.081 4.421 4.350 -0.016 0.000 0.293 186 T C 0.511 175.241 174.700 0.049 0.000 0.970 186 T CA -0.146 61.997 62.100 0.073 0.000 1.168 186 T CB -0.128 68.781 68.868 0.068 0.000 0.911 186 T HN 0.062 nan 8.240 nan 0.000 0.535 187 V N 5.930 125.869 119.914 0.043 0.000 2.637 187 V HA 0.243 4.353 4.120 -0.016 0.000 0.296 187 V C 0.753 176.847 176.094 -0.000 0.000 1.046 187 V CA 0.128 62.443 62.300 0.025 0.000 1.066 187 V CB 0.484 32.326 31.823 0.031 0.000 0.968 187 V HN 0.741 nan 8.190 nan 0.000 0.483 188 R N 2.818 123.318 120.500 -0.000 0.000 2.807 188 R HA 0.470 4.801 4.340 -0.016 0.000 0.276 188 R C -0.677 175.615 176.300 -0.014 0.000 0.979 188 R CA -0.982 55.112 56.100 -0.010 0.000 0.928 188 R CB 1.920 32.221 30.300 0.002 0.000 1.191 188 R HN 0.623 nan 8.270 nan 0.000 0.471 189 E N 0.700 120.887 120.200 -0.022 0.000 2.410 189 E HA 0.015 4.355 4.350 -0.016 0.000 0.255 189 E C 0.906 177.500 176.600 -0.009 0.000 1.194 189 E CA 0.196 56.585 56.400 -0.018 0.000 0.955 189 E CB 0.594 30.280 29.700 -0.023 0.000 0.988 189 E HN 0.764 nan 8.360 nan 0.000 0.461 190 A N 1.516 124.331 122.820 -0.008 0.000 1.978 190 A HA -0.214 4.096 4.320 -0.016 0.000 0.220 190 A C 1.289 178.870 177.584 -0.004 0.000 1.170 190 A CA 2.094 54.128 52.037 -0.004 0.000 0.636 190 A CB -0.447 18.550 19.000 -0.004 0.000 0.810 190 A HN 0.580 nan 8.150 nan 0.000 0.448 191 D N -2.888 117.508 120.400 -0.006 0.000 2.340 191 D HA 0.314 4.944 4.640 -0.016 0.000 0.220 191 D C 1.139 177.437 176.300 -0.004 0.000 1.039 191 D CA 0.963 54.960 54.000 -0.006 0.000 0.866 191 D CB -0.315 40.480 40.800 -0.008 0.000 0.913 191 D HN 0.742 nan 8.370 nan 0.000 0.523 192 G N -0.034 108.764 108.800 -0.003 0.000 2.213 192 G HA2 -0.247 3.703 3.960 -0.016 0.000 0.226 192 G HA3 -0.247 3.703 3.960 -0.016 0.000 0.226 192 G C -0.016 174.882 174.900 -0.003 0.000 0.992 192 G CA -0.071 45.029 45.100 0.000 0.000 0.632 192 G HN 0.447 nan 8.290 nan 0.000 0.511 193 L N 2.406 123.624 121.223 -0.009 0.000 2.513 193 L HA 0.645 4.976 4.340 -0.016 0.000 0.272 193 L C 1.053 177.912 176.870 -0.018 0.000 1.187 193 L CA 0.327 55.160 54.840 -0.013 0.000 0.895 193 L CB 0.207 42.256 42.059 -0.016 0.000 1.147 193 L HN 1.010 nan 8.230 nan 0.000 0.483 194 A N 5.965 128.777 122.820 -0.014 0.000 2.511 194 A HA 0.256 4.566 4.320 -0.016 0.000 0.242 194 A C 0.359 177.914 177.584 -0.047 0.000 1.069 194 A CA -0.447 51.580 52.037 -0.016 0.000 0.763 194 A CB -0.175 18.828 19.000 0.004 0.000 1.001 194 A HN 0.844 nan 8.150 nan 0.000 0.498 195 M N 2.829 122.378 119.600 -0.085 0.000 2.251 195 M HA 0.327 4.797 4.480 -0.016 0.000 0.343 195 M C 0.251 176.427 176.300 -0.207 0.000 1.245 195 M CA 1.027 56.205 55.300 -0.204 0.000 1.061 195 M CB -0.010 32.405 32.600 -0.308 0.000 1.723 195 M HN 0.989 nan 8.290 nan 0.000 0.449 196 S N 1.919 117.485 115.700 -0.224 0.000 2.556 196 S HA 0.373 4.833 4.470 -0.016 0.000 0.280 196 S C 0.561 175.167 174.600 0.011 0.000 1.141 196 S CA -0.161 58.004 58.200 -0.059 0.000 0.883 196 S CB 0.450 63.659 63.200 0.015 0.000 1.103 196 S HN 0.990 nan 8.310 nan 0.000 0.453 197 S N 3.715 119.510 115.700 0.159 0.000 2.419 197 S HA -0.141 4.319 4.470 -0.016 0.000 0.235 197 S C 1.491 176.220 174.600 0.216 0.000 1.019 197 S CA 0.927 59.252 58.200 0.207 0.000 0.982 197 S CB -0.513 62.838 63.200 0.253 0.000 0.789 197 S HN 0.779 nan 8.310 nan 0.000 0.490 198 R N 1.338 121.960 120.500 0.204 0.000 2.235 198 R HA 0.145 4.476 4.340 -0.016 0.000 0.213 198 R C 1.499 177.944 176.300 0.243 0.000 1.059 198 R CA 0.765 57.039 56.100 0.290 0.000 0.997 198 R CB -0.509 29.875 30.300 0.141 0.000 0.884 198 R HN 0.421 nan 8.270 nan 0.000 0.462 199 N N 1.873 120.632 118.700 0.099 0.000 2.166 199 N HA -0.182 4.548 4.740 -0.016 0.000 0.186 199 N C 1.746 177.259 175.510 0.004 0.000 1.019 199 N CA 1.328 54.401 53.050 0.038 0.000 0.856 199 N CB -0.267 38.214 38.487 -0.010 0.000 0.993 199 N HN 0.426 nan 8.380 nan 0.000 0.426 200 R N -0.279 120.177 120.500 -0.074 0.000 2.189 200 R HA -0.074 4.257 4.340 -0.016 0.000 0.223 200 R C 1.085 177.224 176.300 -0.268 0.000 1.092 200 R CA 0.966 56.945 56.100 -0.201 0.000 0.989 200 R CB -0.696 29.428 30.300 -0.293 0.000 0.876 200 R HN 0.273 nan 8.270 nan 0.000 0.457 201 Y N 1.673 121.973 120.300 -0.000 0.000 2.439 201 Y HA 0.136 4.676 4.550 -0.017 0.000 0.292 201 Y C 0.984 176.880 175.900 -0.006 0.000 1.130 201 Y CA -0.006 58.093 58.100 -0.002 0.000 1.254 201 Y CB -0.011 38.447 38.460 -0.002 0.000 1.000 201 Y HN -0.087 nan 8.280 nan 0.000 0.554 202 L N 2.476 123.765 121.223 0.109 0.000 2.462 202 L HA 0.034 4.364 4.340 -0.016 0.000 0.272 202 L C 0.346 177.234 176.870 0.031 0.000 1.166 202 L CA -0.507 54.369 54.840 0.061 0.000 0.880 202 L CB 0.030 42.110 42.059 0.036 0.000 1.142 202 L HN 0.239 nan 8.230 nan 0.000 0.473 203 D N 4.094 124.512 120.400 0.029 0.000 2.384 203 D HA 0.103 4.733 4.640 -0.016 0.000 0.244 203 D C -1.973 174.331 176.300 0.006 0.000 1.251 203 D CA -1.848 52.160 54.000 0.015 0.000 0.961 203 D CB 0.279 41.089 40.800 0.016 0.000 1.116 203 D HN 0.145 nan 8.370 nan 0.000 0.484 204 P HA -0.081 nan 4.420 nan 0.000 0.216 204 P C 1.174 178.474 177.300 -0.001 0.000 1.150 204 P CA 2.416 65.515 63.100 -0.002 0.000 0.837 204 P CB -0.076 31.622 31.700 -0.003 0.000 0.786 205 A N -0.419 122.402 122.820 0.000 0.000 1.898 205 A HA -0.242 4.068 4.320 -0.016 0.000 0.216 205 A C 2.224 179.807 177.584 -0.000 0.000 1.181 205 A CA 1.554 53.591 52.037 -0.001 0.000 0.620 205 A CB -1.244 17.756 19.000 -0.000 0.000 0.819 205 A HN 0.187 nan 8.150 nan 0.000 0.442 206 Q N -1.239 118.562 119.800 0.003 0.000 2.079 206 Q HA -0.159 4.171 4.340 -0.016 0.000 0.200 206 Q C 2.329 178.331 176.000 0.002 0.000 0.974 206 Q CA 1.475 57.280 55.803 0.004 0.000 0.840 206 Q CB -0.158 28.587 28.738 0.011 0.000 0.898 206 Q HN 0.530 nan 8.270 nan 0.000 0.430 207 R N 1.122 121.624 120.500 0.003 0.000 2.081 207 R HA -0.095 4.235 4.340 -0.016 0.000 0.235 207 R C 1.903 178.200 176.300 -0.004 0.000 1.131 207 R CA 1.692 57.791 56.100 -0.001 0.000 0.960 207 R CB -0.717 29.581 30.300 -0.004 0.000 0.856 207 R HN 0.248 nan 8.270 nan 0.000 0.436 208 A N 0.154 122.971 122.820 -0.005 0.000 1.898 208 A HA 0.028 4.338 4.320 -0.016 0.000 0.216 208 A C 2.365 179.945 177.584 -0.006 0.000 1.181 208 A CA 1.649 53.682 52.037 -0.006 0.000 0.620 208 A CB -1.039 17.958 19.000 -0.005 0.000 0.819 208 A HN 0.466 nan 8.150 nan 0.000 0.442 209 A N -0.140 122.677 122.820 -0.006 0.000 1.972 209 A HA 0.188 4.498 4.320 -0.016 0.000 0.219 209 A C 2.415 179.993 177.584 -0.010 0.000 1.169 209 A CA 1.843 53.876 52.037 -0.008 0.000 0.635 209 A CB -0.890 18.106 19.000 -0.008 0.000 0.810 209 A HN 1.076 nan 8.150 nan 0.000 0.446 210 A N -0.384 122.431 122.820 -0.009 0.000 2.070 210 A HA 0.014 4.324 4.320 -0.016 0.000 0.220 210 A C 2.056 179.633 177.584 -0.011 0.000 1.159 210 A CA 1.552 53.583 52.037 -0.011 0.000 0.656 210 A CB -0.832 18.164 19.000 -0.007 0.000 0.800 210 A HN 0.422 nan 8.150 nan 0.000 0.453 211 V N -0.157 119.751 119.914 -0.010 0.000 2.568 211 V HA -0.305 3.805 4.120 -0.016 0.000 0.253 211 V C 2.925 179.014 176.094 -0.009 0.000 1.072 211 V CA 1.711 64.006 62.300 -0.009 0.000 1.084 211 V CB -1.289 30.529 31.823 -0.008 0.000 0.676 211 V HN 0.625 nan 8.190 nan 0.000 0.469 212 A N -0.204 122.610 122.820 -0.010 0.000 2.019 212 A HA -0.155 4.155 4.320 -0.016 0.000 0.219 212 A C 2.102 179.679 177.584 -0.012 0.000 1.164 212 A CA 1.675 53.706 52.037 -0.011 0.000 0.644 212 A CB -0.414 18.578 19.000 -0.012 0.000 0.805 212 A HN 0.455 nan 8.150 nan 0.000 0.449 213 L N 0.524 121.737 121.223 -0.016 0.000 1.994 213 L HA -0.182 4.148 4.340 -0.016 0.000 0.208 213 L C 3.075 179.939 176.870 -0.010 0.000 1.071 213 L CA 2.465 57.293 54.840 -0.020 0.000 0.745 213 L CB -0.785 41.258 42.059 -0.027 0.000 0.892 213 L HN 0.557 nan 8.230 nan 0.000 0.431 214 S N -0.833 114.863 115.700 -0.006 0.000 2.383 214 S HA -0.112 4.348 4.470 -0.016 0.000 0.227 214 S C 2.153 176.758 174.600 0.008 0.000 1.026 214 S CA 0.712 58.913 58.200 0.002 0.000 0.981 214 S CB -0.824 62.378 63.200 0.003 0.000 0.818 214 S HN 0.314 nan 8.310 nan 0.000 0.472 215 A N 2.353 125.176 122.820 0.004 0.000 1.908 215 A HA 0.225 4.535 4.320 -0.016 0.000 0.218 215 A C 2.553 180.144 177.584 0.012 0.000 1.181 215 A CA 1.907 53.948 52.037 0.007 0.000 0.627 215 A CB -1.526 17.474 19.000 -0.000 0.000 0.818 215 A HN 0.868 nan 8.150 nan 0.000 0.445 216 A N -0.410 122.414 122.820 0.006 0.000 1.902 216 A HA -0.028 4.282 4.320 -0.016 0.000 0.217 216 A C 2.188 179.780 177.584 0.013 0.000 1.181 216 A CA 1.522 53.563 52.037 0.007 0.000 0.623 216 A CB -0.542 18.457 19.000 -0.002 0.000 0.818 216 A HN 0.477 nan 8.150 nan 0.000 0.443 217 L N -1.529 119.700 121.223 0.011 0.000 2.072 217 L HA -0.108 4.222 4.340 -0.016 0.000 0.205 217 L C 2.861 179.747 176.870 0.026 0.000 1.079 217 L CA 1.708 56.553 54.840 0.008 0.000 0.752 217 L CB -0.710 41.348 42.059 -0.002 0.000 0.906 217 L HN 0.457 nan 8.230 nan 0.000 0.436 218 T N -0.474 114.111 114.554 0.051 0.000 2.821 218 T HA -0.124 4.216 4.350 -0.016 0.000 0.267 218 T C 1.890 176.704 174.700 0.189 0.000 1.046 218 T CA 1.304 63.476 62.100 0.119 0.000 1.139 218 T CB 0.027 68.962 68.868 0.111 0.000 0.871 218 T HN 0.398 nan 8.240 nan 0.000 0.454 219 A N 1.210 124.091 122.820 0.101 0.000 1.883 219 A HA 0.153 4.464 4.320 -0.016 0.000 0.217 219 A C 2.732 180.369 177.584 0.088 0.000 1.186 219 A CA 2.153 54.244 52.037 0.089 0.000 0.624 219 A CB -1.393 17.631 19.000 0.041 0.000 0.822 219 A HN 0.646 nan 8.150 nan 0.000 0.444 220 A N -0.094 122.755 122.820 0.049 0.000 1.883 220 A HA 0.078 4.388 4.320 -0.016 0.000 0.217 220 A C 2.537 180.121 177.584 0.000 0.000 1.186 220 A CA 2.436 54.486 52.037 0.021 0.000 0.624 220 A CB -1.165 17.838 19.000 0.005 0.000 0.822 220 A HN 1.200 nan 8.150 nan 0.000 0.444 221 A N -0.977 121.830 122.820 -0.022 0.000 1.940 221 A HA -0.204 4.106 4.320 -0.016 0.000 0.219 221 A C 1.937 179.384 177.584 -0.227 0.000 1.176 221 A CA 2.101 54.057 52.037 -0.135 0.000 0.631 221 A CB -0.814 18.073 19.000 -0.188 0.000 0.814 221 A HN 0.728 nan 8.150 nan 0.000 0.446 222 H N -1.162 117.904 119.070 -0.006 0.000 2.465 222 H HA 0.324 4.870 4.556 -0.016 0.000 0.289 222 H C 2.309 177.635 175.328 -0.004 0.000 1.022 222 H CA 0.878 56.924 56.048 -0.004 0.000 1.340 222 H CB -0.051 29.709 29.762 -0.004 0.000 1.437 222 H HN 0.499 nan 8.280 nan 0.000 0.539 223 A N 0.966 123.838 122.820 0.088 0.000 2.125 223 A HA -0.040 4.270 4.320 -0.016 0.000 0.219 223 A C 2.364 179.959 177.584 0.018 0.000 1.156 223 A CA 1.150 53.214 52.037 0.046 0.000 0.671 223 A CB -0.797 18.224 19.000 0.034 0.000 0.794 223 A HN 0.458 nan 8.150 nan 0.000 0.459 224 A N 0.007 122.825 122.820 -0.003 0.000 2.121 224 A HA -0.049 4.261 4.320 -0.016 0.000 0.218 224 A C 2.286 179.862 177.584 -0.013 0.000 1.154 224 A CA 2.046 54.072 52.037 -0.018 0.000 0.679 224 A CB -1.272 17.703 19.000 -0.042 0.000 0.795 224 A HN 0.770 nan 8.150 nan 0.000 0.458 225 T N -2.477 112.074 114.554 -0.006 0.000 2.849 225 T HA 0.040 4.380 4.350 -0.016 0.000 0.270 225 T C 1.531 176.232 174.700 0.003 0.000 1.066 225 T CA 1.400 63.499 62.100 -0.000 0.000 1.130 225 T CB -0.364 68.510 68.868 0.010 0.000 0.864 225 T HN 0.590 nan 8.240 nan 0.000 0.481 226 A N 0.839 123.662 122.820 0.005 0.000 2.307 226 A HA 0.653 4.963 4.320 -0.016 0.000 0.218 226 A C 1.258 178.843 177.584 0.002 0.000 1.228 226 A CA 0.259 52.299 52.037 0.005 0.000 0.857 226 A CB -0.784 18.222 19.000 0.009 0.000 0.897 226 A HN 1.401 nan 8.150 nan 0.000 0.495 227 G N -2.706 106.093 108.800 -0.001 0.000 2.555 227 G HA2 0.304 4.254 3.960 -0.016 0.000 0.686 227 G HA3 0.304 4.254 3.960 -0.016 0.000 0.686 227 G C 0.725 175.622 174.900 -0.004 0.000 1.275 227 G CA -0.241 44.857 45.100 -0.003 0.000 0.871 227 G HN 1.205 nan 8.290 nan 0.000 0.603 228 A N -0.513 122.304 122.820 -0.005 0.000 1.883 228 A HA -0.038 4.273 4.320 -0.016 0.000 0.217 228 A C 2.326 179.909 177.584 -0.002 0.000 1.186 228 A CA 2.814 54.848 52.037 -0.006 0.000 0.624 228 A CB -0.533 18.464 19.000 -0.006 0.000 0.822 228 A HN 1.314 nan 8.150 nan 0.000 0.444 229 Q N -0.276 119.524 119.800 -0.000 0.000 2.084 229 Q HA -0.031 4.300 4.340 -0.016 0.000 0.202 229 Q C 2.086 178.089 176.000 0.003 0.000 0.978 229 Q CA 2.127 57.932 55.803 0.002 0.000 0.844 229 Q CB -0.619 28.120 28.738 0.002 0.000 0.898 229 Q HN 0.570 nan 8.270 nan 0.000 0.426 230 A N 0.200 123.022 122.820 0.003 0.000 1.940 230 A HA -0.099 4.212 4.320 -0.016 0.000 0.219 230 A C 2.267 179.855 177.584 0.007 0.000 1.176 230 A CA 1.922 53.963 52.037 0.006 0.000 0.631 230 A CB -1.178 17.826 19.000 0.007 0.000 0.814 230 A HN 0.509 nan 8.150 nan 0.000 0.446 231 A N -0.277 122.545 122.820 0.004 0.000 1.858 231 A HA -0.068 4.242 4.320 -0.016 0.000 0.216 231 A C 2.190 179.777 177.584 0.005 0.000 1.190 231 A CA 1.578 53.617 52.037 0.003 0.000 0.617 231 A CB -0.675 18.321 19.000 -0.006 0.000 0.827 231 A HN 0.464 nan 8.150 nan 0.000 0.443 232 L N -0.561 120.664 121.223 0.004 0.000 2.083 232 L HA -0.192 4.138 4.340 -0.016 0.000 0.209 232 L C 2.095 178.970 176.870 0.008 0.000 1.083 232 L CA 1.449 56.294 54.840 0.007 0.000 0.752 232 L CB -0.554 41.510 42.059 0.008 0.000 0.899 232 L HN 0.315 nan 8.230 nan 0.000 0.433 233 D N -0.048 120.356 120.400 0.007 0.000 2.117 233 D HA -0.134 4.496 4.640 -0.016 0.000 0.198 233 D C 2.245 178.549 176.300 0.008 0.000 0.982 233 D CA 1.391 55.395 54.000 0.007 0.000 0.828 233 D CB -0.120 40.684 40.800 0.006 0.000 0.967 233 D HN 0.294 nan 8.370 nan 0.000 0.464 234 A N 1.165 123.991 122.820 0.009 0.000 1.883 234 A HA -0.119 4.191 4.320 -0.016 0.000 0.217 234 A C 2.327 179.917 177.584 0.010 0.000 1.186 234 A CA 2.549 54.593 52.037 0.012 0.000 0.624 234 A CB -0.921 18.090 19.000 0.018 0.000 0.822 234 A HN 0.240 nan 8.150 nan 0.000 0.444 235 A N -0.362 122.464 122.820 0.010 0.000 1.883 235 A HA -0.189 4.122 4.320 -0.016 0.000 0.217 235 A C 2.195 179.782 177.584 0.004 0.000 1.186 235 A CA 2.322 54.363 52.037 0.007 0.000 0.624 235 A CB -0.478 18.526 19.000 0.007 0.000 0.822 235 A HN 0.470 nan 8.150 nan 0.000 0.444 236 R N 0.243 120.746 120.500 0.005 0.000 2.081 236 R HA -0.030 4.300 4.340 -0.016 0.000 0.235 236 R C 2.123 178.424 176.300 0.001 0.000 1.131 236 R CA 1.972 58.074 56.100 0.003 0.000 0.960 236 R CB -0.995 29.308 30.300 0.006 0.000 0.856 236 R HN 0.402 nan 8.270 nan 0.000 0.436 237 A N -0.271 122.550 122.820 0.003 0.000 1.877 237 A HA -0.105 4.205 4.320 -0.016 0.000 0.216 237 A C 2.348 179.931 177.584 -0.000 0.000 1.186 237 A CA 1.835 53.873 52.037 0.001 0.000 0.620 237 A CB -0.797 18.204 19.000 0.003 0.000 0.822 237 A HN 0.178 nan 8.150 nan 0.000 0.443 238 V N 0.177 120.091 119.914 0.000 0.000 2.295 238 V HA -0.276 3.834 4.120 -0.016 0.000 0.246 238 V C 2.583 178.674 176.094 -0.005 0.000 1.049 238 V CA 2.042 64.341 62.300 -0.002 0.000 1.024 238 V CB -0.864 30.959 31.823 0.000 0.000 0.648 238 V HN 0.572 nan 8.190 nan 0.000 0.447 239 L N -0.183 121.036 121.223 -0.007 0.000 2.042 239 L HA -0.206 4.124 4.340 -0.016 0.000 0.210 239 L C 2.299 179.163 176.870 -0.010 0.000 1.076 239 L CA 1.565 56.398 54.840 -0.011 0.000 0.749 239 L CB -0.790 41.260 42.059 -0.015 0.000 0.893 239 L HN 0.323 nan 8.230 nan 0.000 0.432 240 D N 0.170 120.567 120.400 -0.006 0.000 2.263 240 D HA -0.118 4.513 4.640 -0.016 0.000 0.208 240 D C 2.054 178.351 176.300 -0.005 0.000 0.971 240 D CA 1.252 55.249 54.000 -0.005 0.000 0.867 240 D CB 0.093 40.892 40.800 -0.003 0.000 0.929 240 D HN 0.331 nan 8.370 nan 0.000 0.492 241 A N -0.019 122.798 122.820 -0.005 0.000 2.208 241 A HA 0.369 4.679 4.320 -0.016 0.000 0.209 241 A C 1.142 178.723 177.584 -0.006 0.000 1.161 241 A CA 0.482 52.516 52.037 -0.005 0.000 0.782 241 A CB 0.059 19.056 19.000 -0.005 0.000 0.816 241 A HN 0.157 nan 8.150 nan 0.000 0.477 242 A N 1.326 124.141 122.820 -0.008 0.000 2.292 242 A HA 0.648 4.958 4.320 -0.016 0.000 0.319 242 A C -2.516 175.063 177.584 -0.009 0.000 1.206 242 A CA -1.643 50.389 52.037 -0.009 0.000 0.835 242 A CB 0.457 19.451 19.000 -0.011 0.000 1.164 242 A HN 0.231 nan 8.150 nan 0.000 0.505 243 P HA 0.399 nan 4.420 nan 0.000 0.281 243 P C 0.651 177.946 177.300 -0.008 0.000 1.249 243 P CA 0.762 63.858 63.100 -0.007 0.000 0.810 243 P CB 1.155 32.852 31.700 -0.006 0.000 1.008 244 G N 0.813 109.607 108.800 -0.009 0.000 2.283 244 G HA2 -0.178 3.772 3.960 -0.016 0.000 0.280 244 G HA3 -0.178 3.772 3.960 -0.016 0.000 0.280 244 G C -0.163 174.728 174.900 -0.014 0.000 1.029 244 G CA 0.046 45.140 45.100 -0.010 0.000 0.840 244 G HN 0.511 nan 8.290 nan 0.000 0.505 245 V N 0.447 120.351 119.914 -0.017 0.000 2.293 245 V HA 0.690 4.801 4.120 -0.016 0.000 0.275 245 V C 0.623 176.701 176.094 -0.027 0.000 1.021 245 V CA -0.339 61.947 62.300 -0.023 0.000 0.815 245 V CB 1.338 33.147 31.823 -0.024 0.000 1.025 245 V HN 0.997 nan 8.190 nan 0.000 0.448 246 A N 5.537 128.338 122.820 -0.031 0.000 2.391 246 A HA 0.608 4.918 4.320 -0.016 0.000 0.316 246 A C -0.068 177.489 177.584 -0.046 0.000 1.381 246 A CA -0.317 51.701 52.037 -0.031 0.000 0.998 246 A CB 0.215 19.200 19.000 -0.026 0.000 1.147 246 A HN 0.615 nan 8.150 nan 0.000 0.545 247 V N 3.682 123.569 119.914 -0.044 0.000 2.479 247 V HA 0.041 4.151 4.120 -0.016 0.000 0.281 247 V C 0.565 176.624 176.094 -0.058 0.000 1.031 247 V CA 0.225 62.486 62.300 -0.066 0.000 1.038 247 V CB 0.715 32.508 31.823 -0.050 0.000 0.981 247 V HN 0.897 nan 8.190 nan 0.000 0.478 248 D N 2.814 123.148 120.400 -0.110 0.000 2.201 248 D HA 0.105 4.735 4.640 -0.016 0.000 0.209 248 D C 0.044 176.381 176.300 0.063 0.000 0.961 248 D CA 1.414 55.388 54.000 -0.043 0.000 0.861 248 D CB 0.256 41.020 40.800 -0.060 0.000 0.997 248 D HN 0.730 nan 8.370 nan 0.000 0.486 249 Y N -1.651 118.653 120.300 0.007 0.000 2.609 249 Y HA 0.605 5.146 4.550 -0.016 0.000 0.336 249 Y C -1.787 174.117 175.900 0.006 0.000 1.129 249 Y CA -1.703 56.402 58.100 0.008 0.000 1.040 249 Y CB 1.110 39.578 38.460 0.014 0.000 1.310 249 Y HN -0.231 nan 8.280 nan 0.000 0.460 250 L N 2.804 124.167 121.223 0.233 0.000 2.518 250 L HA 0.621 4.951 4.340 -0.016 0.000 0.262 250 L C -1.751 175.209 176.870 0.152 0.000 0.982 250 L CA -0.328 54.603 54.840 0.152 0.000 0.873 250 L CB 1.441 43.534 42.059 0.057 0.000 1.198 250 L HN 0.753 nan 8.230 nan 0.000 0.427 251 E N 4.434 124.735 120.200 0.169 0.000 2.256 251 E HA 0.402 4.742 4.350 -0.016 0.000 0.268 251 E C -1.524 175.099 176.600 0.039 0.000 0.877 251 E CA -0.761 55.687 56.400 0.080 0.000 0.757 251 E CB 2.985 32.705 29.700 0.033 0.000 1.183 251 E HN 0.493 nan 8.360 nan 0.000 0.418 252 L N 3.738 124.969 121.223 0.013 0.000 2.272 252 L HA 0.405 4.736 4.340 -0.016 0.000 0.289 252 L C -0.571 176.291 176.870 -0.012 0.000 1.032 252 L CA -0.051 54.785 54.840 -0.006 0.000 0.810 252 L CB 0.329 42.383 42.059 -0.007 0.000 1.205 252 L HN 0.331 nan 8.230 nan 0.000 0.422 253 R N 2.044 122.532 120.500 -0.020 0.000 2.930 253 R HA 0.433 4.763 4.340 -0.016 0.000 0.257 253 R C -0.993 175.301 176.300 -0.011 0.000 1.107 253 R CA -0.850 55.242 56.100 -0.014 0.000 0.999 253 R CB 1.191 31.487 30.300 -0.008 0.000 1.209 253 R HN 0.782 nan 8.270 nan 0.000 0.486 254 D N -0.397 120.002 120.400 -0.001 0.000 2.384 254 D HA 0.006 4.636 4.640 -0.016 0.000 0.244 254 D C 1.509 177.830 176.300 0.035 0.000 1.251 254 D CA -0.360 53.644 54.000 0.007 0.000 0.961 254 D CB 0.389 41.191 40.800 0.004 0.000 1.116 254 D HN 0.574 nan 8.370 nan 0.000 0.484 255 I N -3.380 117.219 120.570 0.049 0.000 2.567 255 I HA 0.089 4.249 4.170 -0.016 0.000 0.257 255 I C 1.638 177.858 176.117 0.171 0.000 1.184 255 I CA 1.287 62.659 61.300 0.121 0.000 1.451 255 I CB -0.540 37.523 38.000 0.105 0.000 1.089 255 I HN 0.381 nan 8.210 nan 0.000 0.441 256 G N 0.720 109.564 108.800 0.072 0.000 3.141 256 G HA2 0.356 4.306 3.960 -0.016 0.000 0.218 256 G HA3 0.356 4.306 3.960 -0.016 0.000 0.218 256 G C 0.981 175.890 174.900 0.015 0.000 1.170 256 G CA -0.118 44.995 45.100 0.021 0.000 0.769 256 G HN 0.497 nan 8.290 nan 0.000 0.546 257 L N -1.801 119.456 121.223 0.057 0.000 4.759 257 L HA -0.174 4.156 4.340 -0.016 0.000 0.419 257 L C 1.661 178.524 176.870 -0.011 0.000 1.093 257 L CA -0.016 54.842 54.840 0.030 0.000 1.037 257 L CB -1.918 40.158 42.059 0.028 0.000 2.095 257 L HN 0.353 nan 8.230 nan 0.000 0.739 258 G N 0.104 108.897 108.800 -0.012 0.000 2.570 258 G HA2 0.451 4.401 3.960 -0.016 0.000 0.276 258 G HA3 0.451 4.401 3.960 -0.016 0.000 0.276 258 G C -2.382 172.510 174.900 -0.014 0.000 1.346 258 G CA -0.613 44.476 45.100 -0.018 0.000 1.034 258 G HN 0.025 nan 8.290 nan 0.000 0.512 259 P HA 0.146 nan 4.420 nan 0.000 0.268 259 P C -0.083 177.211 177.300 -0.010 0.000 1.204 259 P CA -0.309 62.783 63.100 -0.013 0.000 0.768 259 P CB 0.574 32.267 31.700 -0.012 0.000 0.842 260 M N 6.220 125.814 119.600 -0.010 0.000 2.269 260 M HA 0.179 4.650 4.480 -0.016 0.000 0.350 260 M C -2.088 174.207 176.300 -0.008 0.000 1.429 260 M CA -1.584 53.711 55.300 -0.010 0.000 1.063 260 M CB -0.445 32.148 32.600 -0.011 0.000 1.841 260 M HN 0.205 nan 8.290 nan 0.000 0.455 261 P HA 0.092 nan 4.420 nan 0.000 0.274 261 P C 0.483 177.778 177.300 -0.007 0.000 1.231 261 P CA -0.230 62.866 63.100 -0.007 0.000 0.790 261 P CB 0.669 32.365 31.700 -0.006 0.000 0.951 262 L N 0.075 121.294 121.223 -0.006 0.000 2.089 262 L HA -0.164 4.166 4.340 -0.016 0.000 0.213 262 L C 1.402 178.268 176.870 -0.007 0.000 1.079 262 L CA 1.529 56.366 54.840 -0.006 0.000 0.758 262 L CB -0.671 41.386 42.059 -0.005 0.000 0.891 262 L HN 0.604 nan 8.230 nan 0.000 0.433 263 N N -1.387 117.309 118.700 -0.007 0.000 2.571 263 N HA 0.594 5.324 4.740 -0.016 0.000 0.273 263 N C -0.152 175.353 175.510 -0.008 0.000 1.340 263 N CA 0.143 53.189 53.050 -0.008 0.000 0.789 263 N CB 2.538 41.021 38.487 -0.007 0.000 1.514 263 N HN 0.041 nan 8.380 nan 0.000 0.499 264 G N -0.059 108.735 108.800 -0.010 0.000 2.409 264 G HA2 -0.097 3.853 3.960 -0.016 0.000 0.421 264 G HA3 -0.097 3.853 3.960 -0.016 0.000 0.421 264 G C -1.337 173.555 174.900 -0.013 0.000 1.259 264 G CA -0.644 44.450 45.100 -0.010 0.000 1.011 264 G HN 0.651 nan 8.290 nan 0.000 0.497 265 S N -0.203 115.491 115.700 -0.011 0.000 2.584 265 S HA 0.774 5.234 4.470 -0.016 0.000 0.273 265 S C 0.742 175.333 174.600 -0.015 0.000 1.311 265 S CA 0.518 58.710 58.200 -0.013 0.000 1.034 265 S CB 1.285 64.482 63.200 -0.005 0.000 0.939 265 S HN 1.854 nan 8.310 nan 0.000 0.513 266 G N 0.751 109.535 108.800 -0.028 0.000 2.749 266 G HA2 0.698 4.648 3.960 -0.016 0.000 0.300 266 G HA3 0.698 4.648 3.960 -0.016 0.000 0.300 266 G C -1.690 173.165 174.900 -0.076 0.000 1.352 266 G CA -0.778 44.300 45.100 -0.036 0.000 0.789 266 G HN 0.522 nan 8.290 nan 0.000 0.509 267 R N -1.083 119.354 120.500 -0.105 0.000 2.621 267 R HA 0.652 4.982 4.340 -0.016 0.000 0.284 267 R C -1.779 174.437 176.300 -0.140 0.000 0.998 267 R CA -0.674 55.301 56.100 -0.209 0.000 0.895 267 R CB 1.720 31.761 30.300 -0.433 0.000 1.195 267 R HN 0.534 nan 8.270 nan 0.000 0.450 268 L N 5.070 126.218 121.223 -0.124 0.000 2.287 268 L HA 0.599 4.930 4.340 -0.016 0.000 0.287 268 L C -1.703 175.143 176.870 -0.041 0.000 1.022 268 L CA -0.367 54.439 54.840 -0.057 0.000 0.814 268 L CB 1.191 43.227 42.059 -0.038 0.000 1.217 268 L HN 0.603 nan 8.230 nan 0.000 0.420 269 L N 5.841 127.085 121.223 0.035 0.000 2.346 269 L HA 0.773 5.104 4.340 -0.016 0.000 0.274 269 L C -0.478 176.504 176.870 0.187 0.000 1.007 269 L CA -0.554 54.361 54.840 0.124 0.000 0.818 269 L CB 1.913 44.102 42.059 0.217 0.000 1.284 269 L HN 0.417 nan 8.230 nan 0.000 0.424 270 V N 1.653 121.610 119.914 0.073 0.000 2.876 270 V HA 0.981 5.091 4.120 -0.016 0.000 0.312 270 V C -1.211 174.676 176.094 -0.344 0.000 1.085 270 V CA -0.244 61.985 62.300 -0.119 0.000 0.945 270 V CB 2.018 33.795 31.823 -0.076 0.000 1.017 270 V HN 0.918 nan 8.190 nan 0.000 0.428 271 A N 4.371 126.772 122.820 -0.699 0.000 2.486 271 A HA 1.058 5.368 4.320 -0.016 0.000 0.300 271 A C -0.666 176.698 177.584 -0.367 0.000 1.048 271 A CA -0.038 51.670 52.037 -0.547 0.000 0.696 271 A CB 1.919 20.461 19.000 -0.764 0.000 1.278 271 A HN 2.239 nan 8.150 nan 0.000 0.405 272 A N 1.482 124.180 122.820 -0.204 0.000 2.594 272 A HA 0.813 5.123 4.320 -0.016 0.000 0.295 272 A C -0.807 176.724 177.584 -0.089 0.000 1.071 272 A CA -0.691 51.267 52.037 -0.132 0.000 0.685 272 A CB 1.256 20.197 19.000 -0.099 0.000 1.285 272 A HN 0.797 nan 8.150 nan 0.000 0.405 273 R N 0.271 120.731 120.500 -0.066 0.000 2.294 273 R HA 0.592 4.922 4.340 -0.016 0.000 0.319 273 R C -1.579 174.700 176.300 -0.035 0.000 0.984 273 R CA -0.518 55.553 56.100 -0.048 0.000 0.861 273 R CB 1.192 31.466 30.300 -0.042 0.000 1.104 273 R HN 0.455 nan 8.270 nan 0.000 0.451 274 L N 3.200 124.407 121.223 -0.027 0.000 2.318 274 L HA 0.378 4.709 4.340 -0.016 0.000 0.277 274 L C 0.997 177.861 176.870 -0.011 0.000 1.008 274 L CA 0.326 55.156 54.840 -0.016 0.000 0.846 274 L CB 1.416 43.469 42.059 -0.009 0.000 1.220 274 L HN 0.949 nan 8.230 nan 0.000 0.423 275 G N 2.680 111.473 108.800 -0.011 0.000 2.602 275 G HA2 -0.408 3.543 3.960 -0.016 0.000 0.310 275 G HA3 -0.408 3.543 3.960 -0.016 0.000 0.310 275 G C 0.778 175.666 174.900 -0.020 0.000 1.183 275 G CA 0.692 45.785 45.100 -0.010 0.000 0.979 275 G HN 0.725 nan 8.290 nan 0.000 0.545 276 T N -1.983 112.556 114.554 -0.025 0.000 3.105 276 T HA 0.500 4.841 4.350 -0.016 0.000 0.253 276 T C 0.672 175.337 174.700 -0.058 0.000 1.047 276 T CA 1.276 63.349 62.100 -0.044 0.000 0.944 276 T CB 0.284 69.120 68.868 -0.054 0.000 1.016 276 T HN 0.746 nan 8.240 nan 0.000 0.544 277 T N 2.840 117.370 114.554 -0.040 0.000 2.749 277 T HA 0.434 4.774 4.350 -0.016 0.000 0.287 277 T C -0.333 174.345 174.700 -0.036 0.000 0.970 277 T CA -0.710 61.367 62.100 -0.039 0.000 0.980 277 T CB 1.632 70.504 68.868 0.005 0.000 0.924 277 T HN 0.305 nan 8.240 nan 0.000 0.456 278 R N 4.113 124.585 120.500 -0.047 0.000 2.254 278 R HA 0.554 4.884 4.340 -0.016 0.000 0.318 278 R C -1.021 175.257 176.300 -0.037 0.000 1.031 278 R CA -0.484 55.587 56.100 -0.050 0.000 0.905 278 R CB 0.349 30.613 30.300 -0.060 0.000 1.050 278 R HN 0.578 nan 8.270 nan 0.000 0.456 279 L N 5.592 126.788 121.223 -0.044 0.000 2.333 279 L HA 0.591 4.921 4.340 -0.016 0.000 0.269 279 L C -0.615 176.224 176.870 -0.051 0.000 1.010 279 L CA -1.070 53.751 54.840 -0.031 0.000 0.818 279 L CB 1.905 43.948 42.059 -0.026 0.000 1.306 279 L HN 0.511 nan 8.230 nan 0.000 0.430 280 L N 1.037 122.247 121.223 -0.022 0.000 2.371 280 L HA 0.688 5.019 4.340 -0.016 0.000 0.262 280 L C -1.361 175.514 176.870 0.007 0.000 1.006 280 L CA -0.639 54.192 54.840 -0.015 0.000 0.818 280 L CB 2.386 44.472 42.059 0.045 0.000 1.354 280 L HN 0.503 nan 8.230 nan 0.000 0.415 281 D N 0.564 120.969 120.400 0.009 0.000 2.599 281 D HA 0.503 5.133 4.640 -0.016 0.000 0.252 281 D C -1.768 174.548 176.300 0.027 0.000 1.232 281 D CA -0.260 53.752 54.000 0.021 0.000 0.819 281 D CB 2.882 43.682 40.800 0.001 0.000 1.401 281 D HN 0.729 nan 8.370 nan 0.000 0.429 282 N N 0.062 118.769 118.700 0.012 0.000 2.823 282 N HA 0.657 5.387 4.740 -0.016 0.000 0.251 282 N C -1.729 173.739 175.510 -0.071 0.000 1.392 282 N CA -0.758 52.269 53.050 -0.039 0.000 0.864 282 N CB 1.801 40.247 38.487 -0.068 0.000 1.481 282 N HN 0.391 nan 8.380 nan 0.000 0.508 283 I N -0.232 120.266 120.570 -0.119 0.000 2.841 283 I HA 0.678 4.838 4.170 -0.016 0.000 0.298 283 I C -0.847 175.183 176.117 -0.144 0.000 1.304 283 I CA -1.089 60.151 61.300 -0.101 0.000 1.019 283 I CB 2.065 40.032 38.000 -0.053 0.000 1.282 283 I HN 0.975 nan 8.210 nan 0.000 0.432 284 A N 7.272 130.024 122.820 -0.115 0.000 2.540 284 A HA 0.468 4.778 4.320 -0.016 0.000 0.239 284 A C -0.659 176.870 177.584 -0.091 0.000 1.061 284 A CA 0.365 52.342 52.037 -0.100 0.000 0.758 284 A CB -0.114 18.852 19.000 -0.057 0.000 0.991 284 A HN 0.457 nan 8.150 nan 0.000 0.502 285 I N 2.230 122.750 120.570 -0.084 0.000 2.533 285 I HA 0.370 4.530 4.170 -0.016 0.000 0.290 285 I C -0.616 175.465 176.117 -0.059 0.000 1.056 285 I CA -0.482 60.773 61.300 -0.075 0.000 1.057 285 I CB 1.953 39.915 38.000 -0.064 0.000 1.240 285 I HN 0.622 nan 8.210 nan 0.000 0.423 286 E N 6.344 126.508 120.200 -0.060 0.000 2.165 286 E HA 0.482 4.823 4.350 -0.016 0.000 0.266 286 E C -0.799 175.778 176.600 -0.037 0.000 0.889 286 E CA -0.659 55.715 56.400 -0.044 0.000 0.756 286 E CB 2.790 32.464 29.700 -0.042 0.000 1.131 286 E HN 0.282 nan 8.360 nan 0.000 0.411 287 I N 2.254 122.808 120.570 -0.027 0.000 2.354 287 I HA 0.312 4.473 4.170 -0.016 0.000 0.286 287 I C 0.952 177.060 176.117 -0.015 0.000 1.007 287 I CA -0.493 60.795 61.300 -0.020 0.000 1.167 287 I CB 0.819 38.809 38.000 -0.017 0.000 1.320 287 I HN 0.412 nan 8.210 nan 0.000 0.458 288 G N 0.000 108.792 108.800 -0.013 0.000 5.446 288 G HA2 0.000 3.950 3.960 -0.016 0.000 0.244 288 G HA3 0.000 3.950 3.960 -0.016 0.000 0.244 288 G CA 0.000 45.094 45.100 -0.009 0.000 0.502 288 G HN 0.000 nan 8.290 nan 0.000 0.925