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 1hcb_1_A DATA FIRST_RESID 3 DATA SEQUENCE PDWGYDDKNG PEQWSKLYPI ANGNNQSPVD IKTSETKHDT SLKPISVSYN DATA SEQUENCE PATAKEIINV GHSFHVNFED NDNRSVLKGG PFSDSYRLFQ FHFHWGSTNE DATA SEQUENCE HGSEHTVDGV KYSAELHVAH WNSAKYSSLA EAASKADGLA VIGVLMKVGE DATA SEQUENCE ANPKLQKVLD ALQAIKTKGK RAPFTNFDPS TLLPSSLDFW TYPGSLTHPP DATA SEQUENCE LYESVTWIIC KESISVSSEQ LAQFRSLLSN VEGDNAVPMQ HNNRPTQPLK DATA SEQUENCE GRTVRASF 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.259 177.300 -0.069 0.000 1.155 3 P CA 0.000 63.063 63.100 -0.062 0.000 0.800 3 P CB 0.000 31.693 31.700 -0.012 0.000 0.726 4 D N 1.146 121.602 120.400 0.093 0.000 2.370 4 D HA 0.097 4.736 4.640 -0.002 0.000 0.230 4 D C 0.271 176.718 176.300 0.245 0.000 1.143 4 D CA -0.041 54.041 54.000 0.137 0.000 0.834 4 D CB -0.075 40.806 40.800 0.136 0.000 0.944 4 D HN 0.513 nan 8.370 nan 0.000 0.504 5 W N -0.621 120.667 121.300 -0.019 0.000 3.213 5 W HA 0.604 5.263 4.660 -0.002 0.000 0.318 5 W C -1.000 175.478 176.519 -0.069 0.000 1.248 5 W CA -1.173 56.148 57.345 -0.040 0.000 1.187 5 W CB 1.011 30.289 29.460 -0.302 0.000 1.403 5 W HN -0.103 nan 8.180 nan 0.000 0.556 6 G N 0.639 109.573 108.800 0.222 0.000 2.896 6 G HA2 0.487 4.446 3.960 -0.002 0.000 0.247 6 G HA3 0.487 4.446 3.960 -0.002 0.000 0.247 6 G C -1.963 173.012 174.900 0.124 0.000 1.187 6 G CA -0.490 44.617 45.100 0.012 0.000 0.837 6 G HN 0.460 nan 8.290 nan 0.000 0.559 7 Y N 0.521 120.973 120.300 0.254 0.000 2.675 7 Y HA 0.346 4.894 4.550 -0.002 0.000 0.248 7 Y C 0.232 176.241 175.900 0.181 0.000 1.161 7 Y CA -0.646 57.595 58.100 0.235 0.000 1.203 7 Y CB 0.955 39.489 38.460 0.122 0.000 1.262 7 Y HN 0.188 nan 8.280 nan 0.000 0.544 8 D N 0.614 121.150 120.400 0.227 0.000 2.387 8 D HA -0.010 4.628 4.640 -0.002 0.000 0.251 8 D C 0.959 177.337 176.300 0.130 0.000 1.141 8 D CA 0.317 54.423 54.000 0.178 0.000 0.987 8 D CB 0.832 41.706 40.800 0.124 0.000 1.116 8 D HN 0.237 nan 8.370 nan 0.000 0.491 9 D N 0.376 120.840 120.400 0.106 0.000 2.116 9 D HA -0.253 4.386 4.640 -0.002 0.000 0.193 9 D C 1.364 177.692 176.300 0.047 0.000 0.998 9 D CA 1.331 55.368 54.000 0.063 0.000 0.836 9 D CB -0.142 40.688 40.800 0.051 0.000 0.951 9 D HN 0.254 nan 8.370 nan 0.000 0.449 10 K N 0.874 121.310 120.400 0.059 0.000 2.288 10 K HA -0.089 4.230 4.320 -0.002 0.000 0.201 10 K C 0.612 177.260 176.600 0.081 0.000 1.048 10 K CA 1.182 57.504 56.287 0.058 0.000 0.956 10 K CB 0.017 32.549 32.500 0.054 0.000 0.746 10 K HN 0.384 nan 8.250 nan 0.000 0.461 11 N N -1.371 117.395 118.700 0.110 0.000 2.116 11 N HA 0.049 4.788 4.740 -0.002 0.000 0.230 11 N C 0.497 176.177 175.510 0.282 0.000 1.326 11 N CA -0.095 53.069 53.050 0.189 0.000 0.867 11 N CB -0.171 38.419 38.487 0.172 0.000 1.174 11 N HN 0.011 nan 8.380 nan 0.000 0.506 12 G N 1.439 110.296 108.800 0.095 0.000 2.570 12 G HA2 0.300 4.259 3.960 -0.002 0.000 0.276 12 G HA3 0.300 4.259 3.960 -0.002 0.000 0.276 12 G C -1.480 172.927 174.900 -0.822 0.000 1.346 12 G CA -0.948 44.078 45.100 -0.123 0.000 1.034 12 G HN -0.075 nan 8.290 nan 0.000 0.512 13 P HA -0.096 nan 4.420 nan 0.000 0.216 13 P C 1.575 178.406 177.300 -0.781 0.000 1.150 13 P CA 1.082 63.230 63.100 -1.587 0.000 0.843 13 P CB 0.211 31.354 31.700 -0.928 0.000 0.787 14 E N -0.828 119.119 120.200 -0.422 0.000 2.409 14 E HA -0.125 4.224 4.350 -0.002 0.000 0.198 14 E C 1.647 178.170 176.600 -0.129 0.000 1.024 14 E CA 0.892 57.167 56.400 -0.209 0.000 0.861 14 E CB -0.308 29.313 29.700 -0.132 0.000 0.788 14 E HN 0.420 nan 8.360 nan 0.000 0.521 15 Q N -1.451 118.278 119.800 -0.118 0.000 2.378 15 Q HA 0.008 4.347 4.340 -0.002 0.000 0.216 15 Q C 1.675 177.783 176.000 0.180 0.000 0.892 15 Q CA 0.068 55.889 55.803 0.030 0.000 0.931 15 Q CB -0.109 28.679 28.738 0.083 0.000 1.086 15 Q HN 0.362 nan 8.270 nan 0.000 0.528 16 W N 2.030 123.360 121.300 0.050 0.000 2.387 16 W HA -0.104 4.554 4.660 -0.002 0.000 0.272 16 W C 2.289 178.875 176.519 0.111 0.000 1.224 16 W CA 1.331 58.735 57.345 0.098 0.000 1.210 16 W CB -1.220 28.243 29.460 0.005 0.000 1.125 16 W HN 0.235 nan 8.180 nan 0.000 0.572 17 S N 0.489 116.337 115.700 0.246 0.000 2.368 17 S HA -0.199 4.269 4.470 -0.002 0.000 0.224 17 S C 1.747 176.405 174.600 0.096 0.000 1.029 17 S CA 1.300 59.591 58.200 0.151 0.000 0.988 17 S CB -0.631 62.623 63.200 0.090 0.000 0.838 17 S HN 0.250 nan 8.310 nan 0.000 0.462 18 K N 0.629 121.077 120.400 0.080 0.000 2.173 18 K HA -0.080 4.239 4.320 -0.002 0.000 0.207 18 K C 1.806 178.397 176.600 -0.016 0.000 1.046 18 K CA 1.797 58.104 56.287 0.034 0.000 0.929 18 K CB -0.331 32.193 32.500 0.040 0.000 0.720 18 K HN 0.375 nan 8.250 nan 0.000 0.453 19 L N -1.837 119.361 121.223 -0.040 0.000 2.467 19 L HA 0.077 4.415 4.340 -0.002 0.000 0.213 19 L C -0.075 176.489 176.870 -0.510 0.000 1.053 19 L CA 0.168 54.840 54.840 -0.281 0.000 0.847 19 L CB 0.514 42.367 42.059 -0.343 0.000 1.075 19 L HN 0.013 nan 8.230 nan 0.000 0.479 20 Y N -0.718 119.580 120.300 -0.003 0.000 2.686 20 Y HA 0.326 4.875 4.550 -0.002 0.000 0.331 20 Y C -1.815 174.085 175.900 -0.000 0.000 0.996 20 Y CA -2.431 55.646 58.100 -0.039 0.000 1.293 20 Y CB 0.390 38.772 38.460 -0.129 0.000 1.092 20 Y HN -0.091 nan 8.280 nan 0.000 0.524 21 P HA -0.211 nan 4.420 nan 0.000 0.218 21 P C 1.641 178.990 177.300 0.081 0.000 1.146 21 P CA 1.150 64.292 63.100 0.070 0.000 0.813 21 P CB 0.424 32.147 31.700 0.038 0.000 0.778 22 I N -0.370 120.257 120.570 0.095 0.000 2.916 22 I HA -0.110 4.059 4.170 -0.002 0.000 0.267 22 I C 1.938 178.102 176.117 0.078 0.000 1.263 22 I CA 0.240 61.589 61.300 0.082 0.000 1.471 22 I CB -1.135 36.917 38.000 0.086 0.000 1.089 22 I HN -0.156 nan 8.210 nan 0.000 0.468 23 A N 0.219 123.100 122.820 0.101 0.000 1.978 23 A HA -0.221 4.098 4.320 -0.002 0.000 0.220 23 A C 1.783 179.414 177.584 0.079 0.000 1.170 23 A CA 2.045 54.149 52.037 0.112 0.000 0.636 23 A CB -0.981 18.131 19.000 0.185 0.000 0.810 23 A HN 0.639 nan 8.150 nan 0.000 0.448 24 N N -0.343 118.396 118.700 0.066 0.000 2.320 24 N HA 0.332 5.071 4.740 -0.002 0.000 0.237 24 N C 0.717 176.253 175.510 0.044 0.000 1.129 24 N CA 0.106 53.184 53.050 0.045 0.000 0.854 24 N CB 0.544 39.052 38.487 0.036 0.000 1.083 24 N HN 0.445 nan 8.380 nan 0.000 0.504 25 G N 0.167 109.000 108.800 0.053 0.000 2.683 25 G HA2 -0.054 3.905 3.960 -0.002 0.000 0.260 25 G HA3 -0.054 3.905 3.960 -0.002 0.000 0.260 25 G C 0.745 175.676 174.900 0.052 0.000 1.238 25 G CA -0.366 44.767 45.100 0.055 0.000 0.934 25 G HN 0.213 nan 8.290 nan 0.000 0.534 26 N N 0.077 118.810 118.700 0.056 0.000 2.336 26 N HA -0.002 4.737 4.740 -0.002 0.000 0.189 26 N C 0.255 175.810 175.510 0.075 0.000 1.113 26 N CA 0.215 53.298 53.050 0.055 0.000 0.858 26 N CB 0.348 38.865 38.487 0.050 0.000 0.970 26 N HN 0.405 nan 8.380 nan 0.000 0.471 27 N N 0.952 119.709 118.700 0.095 0.000 2.610 27 N HA 0.091 4.830 4.740 -0.002 0.000 0.307 27 N C -0.558 175.049 175.510 0.161 0.000 1.813 27 N CA -0.137 52.996 53.050 0.138 0.000 0.901 27 N CB 1.024 39.596 38.487 0.142 0.000 1.354 27 N HN 0.048 nan 8.380 nan 0.000 0.491 28 Q N 0.594 120.469 119.800 0.125 0.000 2.260 28 Q HA 0.419 4.758 4.340 -0.002 0.000 0.242 28 Q C -0.036 176.037 176.000 0.122 0.000 0.932 28 Q CA 0.149 56.019 55.803 0.112 0.000 0.891 28 Q CB 1.767 30.545 28.738 0.067 0.000 1.222 28 Q HN 0.099 nan 8.270 nan 0.000 0.453 29 S N 2.025 117.789 115.700 0.107 0.000 2.634 29 S HA 0.665 5.134 4.470 -0.002 0.000 0.296 29 S C -2.397 172.148 174.600 -0.092 0.000 1.104 29 S CA -1.154 57.048 58.200 0.004 0.000 0.920 29 S CB 2.117 65.327 63.200 0.017 0.000 1.111 29 S HN 0.453 nan 8.310 nan 0.000 0.493 30 P HA 0.465 nan 4.420 nan 0.000 0.279 30 P C -0.931 176.137 177.300 -0.385 0.000 1.276 30 P CA -0.421 62.307 63.100 -0.619 0.000 0.801 30 P CB 0.685 31.855 31.700 -0.884 0.000 1.127 31 V N -3.648 116.016 119.914 -0.417 0.000 3.102 31 V HA 0.579 4.698 4.120 -0.002 0.000 0.312 31 V C -0.752 175.213 176.094 -0.215 0.000 1.135 31 V CA -1.078 61.045 62.300 -0.296 0.000 1.022 31 V CB 1.569 33.128 31.823 -0.441 0.000 1.056 31 V HN 0.420 nan 8.190 nan 0.000 0.436 32 D N 0.961 121.248 120.400 -0.188 0.000 2.264 32 D HA 0.449 5.087 4.640 -0.002 0.000 0.250 32 D C -0.392 175.781 176.300 -0.212 0.000 1.113 32 D CA -0.250 53.661 54.000 -0.149 0.000 0.871 32 D CB 0.998 41.730 40.800 -0.113 0.000 1.167 32 D HN 0.658 nan 8.370 nan 0.000 0.447 33 I N 4.241 124.664 120.570 -0.244 0.000 2.297 33 I HA 0.176 4.344 4.170 -0.002 0.000 0.291 33 I C 0.227 176.145 176.117 -0.332 0.000 1.033 33 I CA -0.798 60.276 61.300 -0.376 0.000 1.253 33 I CB 0.859 38.479 38.000 -0.633 0.000 1.396 33 I HN 0.086 nan 8.210 nan 0.000 0.476 34 K N 5.219 125.460 120.400 -0.265 0.000 2.263 34 K HA 0.178 4.497 4.320 -0.002 0.000 0.282 34 K C 1.255 177.741 176.600 -0.189 0.000 1.089 34 K CA -0.156 56.024 56.287 -0.178 0.000 0.907 34 K CB 1.292 33.718 32.500 -0.123 0.000 1.148 34 K HN 0.706 nan 8.250 nan 0.000 0.470 35 T N -1.616 112.843 114.554 -0.159 0.000 2.881 35 T HA -0.183 4.166 4.350 -0.002 0.000 0.270 35 T C 1.773 176.457 174.700 -0.027 0.000 1.068 35 T CA 1.704 63.754 62.100 -0.085 0.000 1.131 35 T CB -0.035 68.854 68.868 0.034 0.000 0.871 35 T HN 0.414 nan 8.240 nan 0.000 0.479 36 S N 1.536 117.217 115.700 -0.032 0.000 2.474 36 S HA -0.019 4.450 4.470 -0.002 0.000 0.235 36 S C 1.487 176.069 174.600 -0.030 0.000 0.997 36 S CA 0.687 58.876 58.200 -0.018 0.000 0.949 36 S CB -0.386 62.805 63.200 -0.016 0.000 0.766 36 S HN 0.767 nan 8.310 nan 0.000 0.517 37 E N 1.644 121.811 120.200 -0.055 0.000 2.548 37 E HA 0.128 4.477 4.350 -0.002 0.000 0.206 37 E C 0.031 176.595 176.600 -0.059 0.000 1.005 37 E CA 0.024 56.392 56.400 -0.053 0.000 0.951 37 E CB 0.805 30.468 29.700 -0.062 0.000 1.035 37 E HN 0.697 nan 8.360 nan 0.000 0.470 38 T N -0.208 114.308 114.554 -0.064 0.000 2.898 38 T HA 0.159 4.508 4.350 -0.002 0.000 0.301 38 T C 0.146 174.833 174.700 -0.022 0.000 1.049 38 T CA -0.690 61.381 62.100 -0.049 0.000 1.095 38 T CB 1.632 70.479 68.868 -0.036 0.000 0.976 38 T HN -0.142 nan 8.240 nan 0.000 0.539 39 K N 1.552 121.946 120.400 -0.010 0.000 2.307 39 K HA 0.121 4.440 4.320 -0.002 0.000 0.263 39 K C -0.574 176.024 176.600 -0.005 0.000 0.973 39 K CA -0.547 55.736 56.287 -0.006 0.000 0.846 39 K CB 0.817 33.310 32.500 -0.010 0.000 1.100 39 K HN 0.993 nan 8.250 nan 0.000 0.438 40 H N 3.673 122.672 119.070 -0.119 0.000 3.026 40 H HA -0.021 4.534 4.556 -0.002 0.000 0.289 40 H C -1.090 174.174 175.328 -0.106 0.000 1.022 40 H CA 0.361 56.316 56.048 -0.154 0.000 1.477 40 H CB 0.677 30.354 29.762 -0.142 0.000 1.510 40 H HN 0.556 nan 8.280 nan 0.000 0.535 41 D N 4.148 124.332 120.400 -0.360 0.000 2.408 41 D HA 0.011 4.650 4.640 -0.002 0.000 0.243 41 D C 1.064 177.081 176.300 -0.471 0.000 1.075 41 D CA -0.542 53.249 54.000 -0.348 0.000 0.832 41 D CB 1.576 42.281 40.800 -0.160 0.000 1.162 41 D HN 0.689 nan 8.370 nan 0.000 0.515 42 T N -0.062 114.219 114.554 -0.455 0.000 3.118 42 T HA -0.089 4.260 4.350 -0.002 0.000 0.260 42 T C 1.604 176.212 174.700 -0.153 0.000 1.139 42 T CA 0.944 62.842 62.100 -0.337 0.000 1.085 42 T CB -0.169 68.558 68.868 -0.235 0.000 0.934 42 T HN 0.265 nan 8.240 nan 0.000 0.518 43 S N 0.884 116.513 115.700 -0.119 0.000 2.489 43 S HA 0.208 4.677 4.470 -0.002 0.000 0.228 43 S C 0.783 175.362 174.600 -0.034 0.000 0.995 43 S CA -0.469 57.694 58.200 -0.062 0.000 0.934 43 S CB -0.828 62.342 63.200 -0.049 0.000 0.771 43 S HN 0.547 nan 8.310 nan 0.000 0.522 44 L N 2.381 123.579 121.223 -0.042 0.000 2.499 44 L HA 0.193 4.531 4.340 -0.002 0.000 0.273 44 L C 0.426 177.338 176.870 0.069 0.000 1.195 44 L CA 0.078 54.939 54.840 0.035 0.000 0.882 44 L CB 0.373 42.432 42.059 -0.000 0.000 1.133 44 L HN 0.221 nan 8.230 nan 0.000 0.483 45 K N 4.280 124.742 120.400 0.103 0.000 2.090 45 K HA 0.422 4.741 4.320 -0.002 0.000 0.249 45 K C -2.305 174.402 176.600 0.179 0.000 0.995 45 K CA -1.777 54.568 56.287 0.096 0.000 0.914 45 K CB 0.521 33.054 32.500 0.056 0.000 1.057 45 K HN 0.283 nan 8.250 nan 0.000 0.462 46 P HA -0.000 nan 4.420 nan 0.000 0.268 46 P C -0.328 177.022 177.300 0.082 0.000 1.205 46 P CA -0.155 63.042 63.100 0.161 0.000 0.771 46 P CB 0.106 31.851 31.700 0.076 0.000 0.858 47 I N -0.955 119.628 120.570 0.022 0.000 2.696 47 I HA 0.365 4.534 4.170 -0.002 0.000 0.284 47 I C 0.156 176.216 176.117 -0.095 0.000 1.129 47 I CA 0.191 61.415 61.300 -0.126 0.000 1.410 47 I CB 0.717 38.537 38.000 -0.300 0.000 1.399 47 I HN 0.166 nan 8.210 nan 0.000 0.579 48 S N 5.992 121.621 115.700 -0.119 0.000 2.659 48 S HA 0.662 5.131 4.470 -0.002 0.000 0.312 48 S C -0.630 173.843 174.600 -0.211 0.000 1.114 48 S CA -0.604 57.516 58.200 -0.134 0.000 1.063 48 S CB 1.058 64.204 63.200 -0.091 0.000 0.996 48 S HN 0.924 nan 8.310 nan 0.000 0.478 49 V N 2.485 122.221 119.914 -0.297 0.000 2.667 49 V HA 0.918 5.037 4.120 -0.002 0.000 0.308 49 V C -0.107 175.680 176.094 -0.511 0.000 1.048 49 V CA -0.541 61.436 62.300 -0.538 0.000 0.928 49 V CB 1.637 32.926 31.823 -0.891 0.000 1.004 49 V HN 0.768 nan 8.190 nan 0.000 0.444 50 S N 3.414 118.801 115.700 -0.521 0.000 2.652 50 S HA 0.668 5.137 4.470 -0.002 0.000 0.252 50 S C -1.538 172.968 174.600 -0.157 0.000 1.219 50 S CA -0.382 57.646 58.200 -0.287 0.000 1.151 50 S CB 0.076 63.194 63.200 -0.137 0.000 1.080 50 S HN 0.692 nan 8.310 nan 0.000 0.481 51 Y N 2.558 122.830 120.300 -0.046 0.000 2.409 51 Y HA 0.527 5.076 4.550 -0.001 0.000 0.339 51 Y C 0.457 176.353 175.900 -0.006 0.000 1.033 51 Y CA -1.800 56.274 58.100 -0.043 0.000 1.094 51 Y CB 0.953 39.359 38.460 -0.090 0.000 1.210 51 Y HN 0.522 nan 8.280 nan 0.000 0.456 52 N N 4.311 123.131 118.700 0.199 0.000 2.425 52 N HA 0.271 5.010 4.740 -0.002 0.000 0.268 52 N C -2.208 173.415 175.510 0.188 0.000 0.991 52 N CA -2.310 50.827 53.050 0.145 0.000 0.931 52 N CB 1.976 40.536 38.487 0.121 0.000 1.130 52 N HN 0.217 nan 8.380 nan 0.000 0.493 53 P HA -0.056 nan 4.420 nan 0.000 0.220 53 P C 0.748 178.166 177.300 0.197 0.000 1.148 53 P CA 0.913 64.127 63.100 0.191 0.000 0.803 53 P CB 0.124 31.893 31.700 0.115 0.000 0.782 54 A N -0.188 122.719 122.820 0.146 0.000 2.225 54 A HA -0.115 4.204 4.320 -0.002 0.000 0.215 54 A C 1.976 179.651 177.584 0.151 0.000 1.164 54 A CA 1.899 54.010 52.037 0.124 0.000 0.710 54 A CB -1.632 17.422 19.000 0.090 0.000 0.780 54 A HN 0.373 nan 8.150 nan 0.000 0.473 55 T N -2.826 111.863 114.554 0.226 0.000 3.100 55 T HA 0.474 4.823 4.350 -0.002 0.000 0.253 55 T C 0.829 175.698 174.700 0.282 0.000 1.118 55 T CA 0.398 62.661 62.100 0.272 0.000 1.058 55 T CB -0.448 68.616 68.868 0.327 0.000 0.953 55 T HN 0.620 nan 8.240 nan 0.000 0.515 56 A N 1.154 124.103 122.820 0.215 0.000 2.520 56 A HA 0.429 4.748 4.320 -0.002 0.000 0.245 56 A C 1.207 178.730 177.584 -0.101 0.000 1.072 56 A CA -0.128 51.815 52.037 -0.156 0.000 0.761 56 A CB 0.294 19.341 19.000 0.079 0.000 1.004 56 A HN 0.510 nan 8.150 nan 0.000 0.499 57 K N 0.941 121.228 120.400 -0.188 0.000 2.431 57 K HA 0.157 4.476 4.320 -0.002 0.000 0.213 57 K C 0.183 176.778 176.600 -0.007 0.000 1.258 57 K CA 0.997 57.253 56.287 -0.053 0.000 0.845 57 K CB 0.292 32.775 32.500 -0.029 0.000 1.498 57 K HN 0.939 nan 8.250 nan 0.000 0.451 58 E N -0.045 120.126 120.200 -0.050 0.000 2.423 58 E HA 0.315 4.664 4.350 -0.002 0.000 0.280 58 E C -1.526 175.016 176.600 -0.097 0.000 1.030 58 E CA -0.872 55.525 56.400 -0.006 0.000 0.812 58 E CB 1.721 31.418 29.700 -0.006 0.000 1.313 58 E HN 0.138 nan 8.360 nan 0.000 0.456 59 I N 2.117 122.638 120.570 -0.081 0.000 2.465 59 I HA 0.617 4.786 4.170 -0.002 0.000 0.291 59 I C -1.447 174.626 176.117 -0.074 0.000 1.014 59 I CA -1.119 60.081 61.300 -0.167 0.000 1.093 59 I CB 1.236 39.054 38.000 -0.304 0.000 1.267 59 I HN 0.718 nan 8.210 nan 0.000 0.431 60 I N 7.316 127.858 120.570 -0.048 0.000 2.686 60 I HA 0.396 4.564 4.170 -0.002 0.000 0.295 60 I C -1.311 174.765 176.117 -0.067 0.000 1.114 60 I CA -0.638 60.633 61.300 -0.049 0.000 1.038 60 I CB 1.870 39.847 38.000 -0.038 0.000 1.238 60 I HN 0.546 nan 8.210 nan 0.000 0.420 61 N N 6.247 124.902 118.700 -0.075 0.000 2.406 61 N HA 0.169 4.907 4.740 -0.002 0.000 0.251 61 N C 0.262 175.675 175.510 -0.162 0.000 1.069 61 N CA -0.252 52.741 53.050 -0.095 0.000 0.947 61 N CB 1.564 40.013 38.487 -0.064 0.000 1.111 61 N HN 0.529 nan 8.380 nan 0.000 0.497 62 V N 1.701 121.437 119.914 -0.296 0.000 3.421 62 V HA 0.455 4.574 4.120 -0.002 0.000 0.316 62 V C 1.325 177.201 176.094 -0.363 0.000 1.347 62 V CA 0.470 62.554 62.300 -0.360 0.000 1.183 62 V CB -0.429 31.064 31.823 -0.551 0.000 1.092 62 V HN 0.751 nan 8.190 nan 0.000 0.433 63 G N 2.397 111.039 108.800 -0.263 0.000 3.757 63 G HA2 -0.405 3.554 3.960 -0.002 0.000 0.215 63 G HA3 -0.405 3.554 3.960 -0.002 0.000 0.215 63 G C 0.777 175.574 174.900 -0.170 0.000 1.411 63 G CA 1.152 46.146 45.100 -0.178 0.000 0.896 63 G HN 1.063 nan 8.290 nan 0.000 0.581 64 H N 0.099 119.051 119.070 -0.197 0.000 2.548 64 H HA 0.731 5.286 4.556 -0.002 0.000 0.265 64 H C 1.076 176.307 175.328 -0.161 0.000 0.969 64 H CA 1.308 57.272 56.048 -0.140 0.000 1.155 64 H CB 0.303 30.009 29.762 -0.095 0.000 1.394 64 H HN 0.760 nan 8.280 nan 0.000 0.570 65 S N -0.796 114.557 115.700 -0.578 0.000 2.683 65 S HA 0.462 4.931 4.470 -0.002 0.000 0.269 65 S C -2.002 172.433 174.600 -0.276 0.000 1.165 65 S CA -0.673 57.284 58.200 -0.406 0.000 0.840 65 S CB 0.239 63.123 63.200 -0.528 0.000 1.169 65 S HN 0.373 nan 8.310 nan 0.000 0.490 66 F N 0.389 120.218 119.950 -0.201 0.000 2.563 66 F HA 0.813 5.339 4.527 -0.002 0.000 0.316 66 F C -0.723 175.018 175.800 -0.099 0.000 1.076 66 F CA -0.693 57.174 58.000 -0.222 0.000 0.921 66 F CB 1.009 39.937 39.000 -0.120 0.000 1.209 66 F HN 0.611 nan 8.300 nan 0.000 0.462 67 H N 1.125 120.148 119.070 -0.079 0.000 2.572 67 H HA 0.672 5.227 4.556 -0.001 0.000 0.359 67 H C -1.260 173.932 175.328 -0.228 0.000 1.134 67 H CA -1.460 54.483 56.048 -0.175 0.000 1.187 67 H CB 2.541 32.249 29.762 -0.089 0.000 1.597 67 H HN 0.590 nan 8.280 nan 0.000 0.524 68 V N 3.899 123.597 119.914 -0.361 0.000 2.328 68 V HA 0.141 4.260 4.120 -0.002 0.000 0.278 68 V C -0.147 175.737 176.094 -0.349 0.000 1.021 68 V CA -0.769 61.173 62.300 -0.598 0.000 0.838 68 V CB 0.695 31.752 31.823 -1.276 0.000 0.999 68 V HN 0.731 nan 8.190 nan 0.000 0.447 69 N N 3.513 122.066 118.700 -0.245 0.000 2.430 69 N HA 0.640 5.379 4.740 -0.002 0.000 0.298 69 N C -1.027 174.336 175.510 -0.245 0.000 1.130 69 N CA -0.313 52.707 53.050 -0.051 0.000 0.894 69 N CB 2.023 40.542 38.487 0.054 0.000 1.209 69 N HN 0.388 nan 8.380 nan 0.000 0.503 70 F N 0.201 120.215 119.950 0.107 0.000 2.508 70 F HA 0.284 4.810 4.527 -0.001 0.000 0.325 70 F C 0.887 176.777 175.800 0.150 0.000 1.090 70 F CA -0.833 57.244 58.000 0.128 0.000 0.945 70 F CB 1.254 40.309 39.000 0.092 0.000 1.156 70 F HN 0.216 nan 8.300 nan 0.000 0.463 71 E N 1.990 122.341 120.200 0.251 0.000 2.480 71 E HA 0.012 4.361 4.350 -0.002 0.000 0.258 71 E C -0.490 176.263 176.600 0.255 0.000 0.984 71 E CA 0.386 56.913 56.400 0.212 0.000 0.930 71 E CB 0.384 30.181 29.700 0.161 0.000 0.936 71 E HN 0.487 nan 8.360 nan 0.000 0.466 72 D N 2.042 122.597 120.400 0.259 0.000 2.819 72 D HA -0.024 4.615 4.640 -0.002 0.000 0.326 72 D C 0.178 176.635 176.300 0.262 0.000 1.408 72 D CA -0.265 53.910 54.000 0.293 0.000 0.811 72 D CB -0.480 40.620 40.800 0.500 0.000 1.148 72 D HN 0.418 nan 8.370 nan 0.000 0.457 73 N N 0.414 119.222 118.700 0.180 0.000 2.446 73 N HA -0.027 4.712 4.740 -0.002 0.000 0.179 73 N C -0.058 175.514 175.510 0.103 0.000 1.054 73 N CA 0.561 53.699 53.050 0.146 0.000 0.905 73 N CB 0.173 38.725 38.487 0.110 0.000 0.973 73 N HN 0.283 nan 8.380 nan 0.000 0.448 74 D N -2.171 118.275 120.400 0.076 0.000 2.812 74 D HA 0.228 4.867 4.640 -0.002 0.000 0.318 74 D C -0.868 175.429 176.300 -0.004 0.000 1.234 74 D CA -0.853 53.165 54.000 0.029 0.000 0.989 74 D CB -0.094 40.726 40.800 0.033 0.000 1.442 74 D HN -0.206 nan 8.370 nan 0.000 0.537 75 N N -0.822 117.866 118.700 -0.019 0.000 2.378 75 N HA 0.212 4.951 4.740 -0.002 0.000 0.243 75 N C 0.781 176.293 175.510 0.003 0.000 1.137 75 N CA -0.067 52.961 53.050 -0.036 0.000 0.862 75 N CB 0.111 38.558 38.487 -0.066 0.000 1.116 75 N HN 0.287 nan 8.380 nan 0.000 0.499 76 R N -0.344 120.175 120.500 0.033 0.000 2.096 76 R HA 0.076 4.415 4.340 -0.002 0.000 0.235 76 R C -0.165 176.184 176.300 0.082 0.000 1.127 76 R CA 0.893 57.028 56.100 0.058 0.000 0.968 76 R CB 0.179 30.526 30.300 0.079 0.000 0.861 76 R HN -0.019 nan 8.270 nan 0.000 0.440 77 S N 0.301 116.060 115.700 0.099 0.000 2.756 77 S HA 0.408 4.877 4.470 -0.002 0.000 0.303 77 S C -0.764 173.947 174.600 0.184 0.000 1.135 77 S CA -0.864 57.447 58.200 0.184 0.000 1.066 77 S CB 1.945 65.233 63.200 0.147 0.000 1.008 77 S HN 0.132 nan 8.310 nan 0.000 0.482 78 V N 1.126 121.156 119.914 0.193 0.000 3.007 78 V HA 0.816 4.935 4.120 -0.002 0.000 0.311 78 V C -1.189 174.932 176.094 0.045 0.000 1.120 78 V CA -1.183 61.188 62.300 0.117 0.000 0.980 78 V CB 1.798 33.620 31.823 -0.001 0.000 1.033 78 V HN 0.625 nan 8.190 nan 0.000 0.429 79 L N 2.666 123.876 121.223 -0.022 0.000 2.295 79 L HA 0.778 5.117 4.340 -0.002 0.000 0.285 79 L C -0.211 176.567 176.870 -0.153 0.000 1.035 79 L CA 0.201 54.909 54.840 -0.220 0.000 0.806 79 L CB 0.956 42.629 42.059 -0.644 0.000 1.214 79 L HN 0.929 nan 8.230 nan 0.000 0.426 80 K N 2.995 123.323 120.400 -0.121 0.000 2.466 80 K HA 0.848 5.167 4.320 -0.002 0.000 0.260 80 K C -0.112 176.483 176.600 -0.008 0.000 1.011 80 K CA -0.481 55.787 56.287 -0.031 0.000 0.871 80 K CB 1.872 34.353 32.500 -0.032 0.000 1.404 80 K HN 0.886 nan 8.250 nan 0.000 0.450 81 G N 0.342 109.176 108.800 0.056 0.000 2.498 81 G HA2 -0.033 3.926 3.960 -0.002 0.000 0.245 81 G HA3 -0.033 3.926 3.960 -0.002 0.000 0.245 81 G C 0.534 175.453 174.900 0.033 0.000 1.204 81 G CA 0.084 45.208 45.100 0.041 0.000 0.933 81 G HN 1.281 nan 8.290 nan 0.000 0.574 82 G N 0.016 108.795 108.800 -0.035 0.000 2.651 82 G HA2 -0.121 3.837 3.960 -0.002 0.000 0.315 82 G HA3 -0.121 3.837 3.960 -0.002 0.000 0.315 82 G C -0.243 174.593 174.900 -0.108 0.000 1.258 82 G CA 2.139 47.170 45.100 -0.114 0.000 1.002 82 G HN 1.529 nan 8.290 nan 0.000 0.551 83 P HA 0.244 nan 4.420 nan 0.000 0.245 83 P C 0.172 177.240 177.300 -0.387 0.000 1.206 83 P CA 0.469 63.314 63.100 -0.425 0.000 0.781 83 P CB 0.052 31.380 31.700 -0.620 0.000 0.994 84 F N -0.179 119.756 119.950 -0.026 0.000 2.377 84 F HA 0.311 4.836 4.527 -0.003 0.000 0.328 84 F C 1.907 177.726 175.800 0.032 0.000 1.094 84 F CA -0.395 57.614 58.000 0.015 0.000 1.093 84 F CB 0.707 39.711 39.000 0.007 0.000 1.214 84 F HN -0.306 nan 8.300 nan 0.000 0.518 85 S N -0.983 114.879 115.700 0.271 0.000 2.506 85 S HA 0.093 4.562 4.470 -0.002 0.000 0.219 85 S C -0.152 174.518 174.600 0.117 0.000 1.031 85 S CA -0.064 58.222 58.200 0.144 0.000 0.911 85 S CB 0.058 63.314 63.200 0.093 0.000 0.812 85 S HN 0.525 nan 8.310 nan 0.000 0.497 86 D N 1.871 122.362 120.400 0.152 0.000 2.326 86 D HA 0.382 5.021 4.640 -0.002 0.000 0.251 86 D C -0.040 176.284 176.300 0.039 0.000 1.023 86 D CA -0.109 53.907 54.000 0.027 0.000 0.966 86 D CB 1.635 42.387 40.800 -0.080 0.000 1.156 86 D HN 0.250 nan 8.370 nan 0.000 0.494 87 S N 0.058 115.723 115.700 -0.059 0.000 2.617 87 S HA 0.431 4.900 4.470 -0.002 0.000 0.269 87 S C -0.788 173.721 174.600 -0.152 0.000 1.292 87 S CA -0.442 57.728 58.200 -0.050 0.000 1.010 87 S CB 0.575 63.730 63.200 -0.074 0.000 0.944 87 S HN 0.316 nan 8.310 nan 0.000 0.536 88 Y N 0.199 120.320 120.300 -0.299 0.000 2.364 88 Y HA 0.503 5.051 4.550 -0.003 0.000 0.340 88 Y C 0.506 176.298 175.900 -0.180 0.000 0.975 88 Y CA -0.889 57.028 58.100 -0.304 0.000 1.089 88 Y CB 1.655 39.864 38.460 -0.418 0.000 1.192 88 Y HN 0.733 nan 8.280 nan 0.000 0.454 89 R N 3.730 124.122 120.500 -0.181 0.000 2.221 89 R HA 0.408 4.747 4.340 -0.002 0.000 0.327 89 R C -0.937 175.354 176.300 -0.015 0.000 1.033 89 R CA -0.897 55.068 56.100 -0.225 0.000 0.887 89 R CB 0.488 30.379 30.300 -0.682 0.000 1.057 89 R HN 0.741 nan 8.270 nan 0.000 0.455 90 L N 6.219 127.467 121.223 0.042 0.000 2.490 90 L HA 0.068 4.406 4.340 -0.002 0.000 0.274 90 L C -0.115 176.780 176.870 0.041 0.000 1.201 90 L CA 0.870 55.578 54.840 -0.220 0.000 0.869 90 L CB 0.369 42.124 42.059 -0.507 0.000 1.123 90 L HN 0.832 nan 8.230 nan 0.000 0.484 91 F N 1.435 121.340 119.950 -0.075 0.000 2.815 91 F HA 0.443 4.969 4.527 -0.003 0.000 0.328 91 F C 0.171 176.097 175.800 0.209 0.000 0.982 91 F CA -0.144 57.955 58.000 0.164 0.000 1.154 91 F CB -0.145 39.039 39.000 0.307 0.000 0.980 91 F HN 0.529 nan 8.300 nan 0.000 0.603 92 Q N 0.806 120.311 119.800 -0.493 0.000 2.527 92 Q HA 0.449 4.787 4.340 -0.002 0.000 0.280 92 Q C -2.064 173.794 176.000 -0.237 0.000 0.977 92 Q CA -0.911 54.758 55.803 -0.224 0.000 0.837 92 Q CB 2.861 31.381 28.738 -0.364 0.000 1.454 92 Q HN 0.254 nan 8.270 nan 0.000 0.387 93 F N 1.077 120.948 119.950 -0.131 0.000 2.588 93 F HA 0.812 5.337 4.527 -0.002 0.000 0.314 93 F C -0.987 174.631 175.800 -0.303 0.000 1.069 93 F CA -0.534 57.277 58.000 -0.315 0.000 0.931 93 F CB 1.578 40.425 39.000 -0.256 0.000 1.260 93 F HN 0.669 nan 8.300 nan 0.000 0.465 94 H N -0.293 118.657 119.070 -0.200 0.000 2.918 94 H HA 0.604 5.159 4.556 -0.002 0.000 0.303 94 H C -2.281 172.736 175.328 -0.519 0.000 1.380 94 H CA -1.101 54.700 56.048 -0.411 0.000 1.134 94 H CB 1.721 31.340 29.762 -0.238 0.000 1.842 94 H HN 0.671 nan 8.280 nan 0.000 0.533 95 F N -0.066 119.781 119.950 -0.172 0.000 2.611 95 F HA 0.494 5.021 4.527 -0.001 0.000 0.324 95 F C 0.209 175.874 175.800 -0.226 0.000 1.061 95 F CA -0.650 57.310 58.000 -0.066 0.000 0.954 95 F CB 1.994 40.999 39.000 0.008 0.000 1.301 95 F HN 0.399 nan 8.300 nan 0.000 0.482 96 H N -0.063 119.186 119.070 0.298 0.000 2.637 96 H HA 0.382 4.937 4.556 -0.002 0.000 0.363 96 H C -1.438 174.098 175.328 0.348 0.000 1.131 96 H CA -0.890 55.200 56.048 0.069 0.000 1.183 96 H CB 2.351 32.129 29.762 0.028 0.000 1.637 96 H HN 0.810 nan 8.280 nan 0.000 0.531 97 W N 1.046 122.514 121.300 0.280 0.000 3.003 97 W HA 0.694 5.353 4.660 -0.002 0.000 0.362 97 W C -0.894 175.755 176.519 0.217 0.000 1.213 97 W CA -1.282 56.223 57.345 0.267 0.000 1.157 97 W CB 0.528 30.181 29.460 0.321 0.000 1.493 97 W HN 0.721 nan 8.180 nan 0.000 0.589 98 G N -0.381 108.710 108.800 0.485 0.000 2.788 98 G HA2 0.426 4.385 3.960 -0.002 0.000 0.293 98 G HA3 0.426 4.385 3.960 -0.002 0.000 0.293 98 G C 0.283 175.411 174.900 0.380 0.000 1.305 98 G CA -0.386 44.913 45.100 0.331 0.000 1.005 98 G HN 0.975 nan 8.290 nan 0.000 0.496 99 S N -1.491 114.346 115.700 0.228 0.000 2.428 99 S HA 0.029 4.498 4.470 -0.002 0.000 0.230 99 S C 1.301 176.001 174.600 0.167 0.000 1.014 99 S CA 1.373 59.703 58.200 0.217 0.000 0.957 99 S CB -0.512 62.762 63.200 0.123 0.000 0.784 99 S HN 1.097 nan 8.310 nan 0.000 0.499 100 T N -0.719 113.923 114.554 0.146 0.000 2.950 100 T HA 0.478 4.826 4.350 -0.002 0.000 0.288 100 T C 0.421 175.184 174.700 0.105 0.000 1.035 100 T CA -0.948 61.217 62.100 0.108 0.000 1.028 100 T CB 1.116 70.039 68.868 0.092 0.000 1.109 100 T HN -0.010 nan 8.240 nan 0.000 0.514 101 N N 0.438 119.168 118.700 0.050 0.000 2.494 101 N HA -0.011 4.728 4.740 -0.002 0.000 0.182 101 N C 1.033 176.542 175.510 -0.003 0.000 1.076 101 N CA 0.617 53.685 53.050 0.030 0.000 0.908 101 N CB -0.005 38.477 38.487 -0.009 0.000 0.967 101 N HN 0.660 nan 8.380 nan 0.000 0.449 102 E N -0.548 119.608 120.200 -0.074 0.000 2.340 102 E HA 0.098 4.447 4.350 -0.002 0.000 0.194 102 E C -0.244 176.145 176.600 -0.352 0.000 0.996 102 E CA 0.564 56.806 56.400 -0.264 0.000 0.869 102 E CB 0.181 29.612 29.700 -0.448 0.000 0.835 102 E HN 0.445 nan 8.360 nan 0.000 0.493 103 H N -1.442 117.678 119.070 0.082 0.000 2.953 103 H HA 0.564 5.119 4.556 -0.002 0.000 0.290 103 H C 0.257 175.660 175.328 0.125 0.000 1.113 103 H CA -0.388 55.715 56.048 0.091 0.000 1.454 103 H CB 1.570 31.364 29.762 0.053 0.000 1.525 103 H HN 0.144 nan 8.280 nan 0.000 0.505 104 G N 1.560 110.527 108.800 0.277 0.000 3.941 104 G HA2 -0.043 3.916 3.960 -0.002 0.000 0.222 104 G HA3 -0.043 3.916 3.960 -0.002 0.000 0.222 104 G C 0.249 175.312 174.900 0.272 0.000 1.118 104 G CA 0.085 45.347 45.100 0.271 0.000 0.880 104 G HN 0.555 nan 8.290 nan 0.000 0.546 105 S N -0.209 115.655 115.700 0.275 0.000 2.608 105 S HA 0.386 4.854 4.470 -0.002 0.000 0.261 105 S C 0.810 175.504 174.600 0.156 0.000 1.314 105 S CA 0.130 58.482 58.200 0.254 0.000 0.992 105 S CB 1.840 65.222 63.200 0.302 0.000 0.935 105 S HN 0.232 nan 8.310 nan 0.000 0.564 106 E N 0.629 120.892 120.200 0.104 0.000 2.052 106 E HA 0.046 4.395 4.350 -0.002 0.000 0.192 106 E C -0.068 176.445 176.600 -0.144 0.000 0.958 106 E CA 0.415 56.786 56.400 -0.049 0.000 0.835 106 E CB -0.367 29.252 29.700 -0.134 0.000 0.811 106 E HN 0.785 nan 8.360 nan 0.000 0.462 107 H N 0.999 120.055 119.070 -0.023 0.000 2.790 107 H HA 0.098 4.653 4.556 -0.001 0.000 0.358 107 H C 0.233 175.564 175.328 0.004 0.000 1.103 107 H CA 0.479 56.493 56.048 -0.057 0.000 1.426 107 H CB 0.714 30.435 29.762 -0.068 0.000 1.424 107 H HN 0.087 nan 8.280 nan 0.000 0.599 108 T N -1.003 113.597 114.554 0.076 0.000 2.942 108 T HA 0.675 5.024 4.350 -0.002 0.000 0.289 108 T C -0.697 174.027 174.700 0.040 0.000 1.044 108 T CA -0.999 61.163 62.100 0.103 0.000 1.023 108 T CB 1.243 70.156 68.868 0.076 0.000 1.123 108 T HN 0.287 nan 8.240 nan 0.000 0.512 109 V N 1.976 121.955 119.914 0.108 0.000 2.482 109 V HA 0.367 4.486 4.120 -0.002 0.000 0.295 109 V C -0.582 175.540 176.094 0.045 0.000 1.026 109 V CA -0.798 61.510 62.300 0.013 0.000 0.856 109 V CB 1.020 32.876 31.823 0.055 0.000 1.001 109 V HN 1.101 nan 8.190 nan 0.000 0.424 110 D N 4.203 124.582 120.400 -0.036 0.000 2.708 110 D HA -0.200 4.439 4.640 -0.002 0.000 0.236 110 D C 1.348 177.650 176.300 0.002 0.000 1.146 110 D CA 1.925 55.912 54.000 -0.022 0.000 0.662 110 D CB -0.988 39.815 40.800 0.004 0.000 1.059 110 D HN 1.498 nan 8.370 nan 0.000 0.428 111 G N -2.335 106.466 108.800 0.001 0.000 2.176 111 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.253 111 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.253 111 G C 0.334 175.255 174.900 0.036 0.000 0.979 111 G CA 0.180 45.282 45.100 0.004 0.000 0.641 111 G HN 0.592 nan 8.290 nan 0.000 0.530 112 V N 1.106 121.071 119.914 0.084 0.000 2.383 112 V HA 0.524 4.643 4.120 -0.002 0.000 0.275 112 V C 0.575 176.801 176.094 0.221 0.000 1.036 112 V CA -0.581 61.785 62.300 0.110 0.000 0.889 112 V CB 1.522 33.390 31.823 0.075 0.000 0.985 112 V HN 0.381 nan 8.190 nan 0.000 0.459 113 K N 4.292 124.816 120.400 0.207 0.000 2.276 113 K HA 0.394 4.713 4.320 -0.002 0.000 0.283 113 K C -0.802 176.000 176.600 0.337 0.000 1.044 113 K CA -0.162 56.307 56.287 0.304 0.000 0.944 113 K CB 0.486 33.148 32.500 0.270 0.000 1.012 113 K HN 0.492 nan 8.250 nan 0.000 0.472 114 Y N 0.815 121.220 120.300 0.175 0.000 2.453 114 Y HA 0.137 4.686 4.550 -0.001 0.000 0.344 114 Y C 1.761 177.753 175.900 0.154 0.000 1.323 114 Y CA -0.371 57.820 58.100 0.152 0.000 1.526 114 Y CB 0.758 39.316 38.460 0.163 0.000 1.603 114 Y HN 0.692 nan 8.280 nan 0.000 0.563 115 S N -0.394 115.484 115.700 0.296 0.000 2.395 115 S HA 0.355 4.824 4.470 -0.002 0.000 0.225 115 S C 0.284 175.060 174.600 0.292 0.000 1.027 115 S CA 0.825 59.153 58.200 0.213 0.000 0.965 115 S CB -0.090 63.194 63.200 0.141 0.000 0.812 115 S HN 0.673 nan 8.310 nan 0.000 0.482 116 A N 0.252 123.280 122.820 0.346 0.000 2.511 116 A HA 0.731 5.050 4.320 -0.002 0.000 0.293 116 A C -1.659 176.158 177.584 0.389 0.000 1.098 116 A CA -0.696 51.589 52.037 0.413 0.000 0.643 116 A CB 1.036 20.309 19.000 0.454 0.000 1.302 116 A HN 0.120 nan 8.150 nan 0.000 0.446 117 E N -0.422 120.037 120.200 0.431 0.000 2.335 117 E HA 0.504 4.853 4.350 -0.002 0.000 0.280 117 E C -2.119 174.646 176.600 0.276 0.000 0.918 117 E CA -0.640 55.951 56.400 0.318 0.000 0.765 117 E CB 1.877 31.717 29.700 0.234 0.000 1.218 117 E HN 0.859 nan 8.360 nan 0.000 0.425 118 L N 4.434 125.786 121.223 0.215 0.000 2.282 118 L HA 0.449 4.788 4.340 -0.002 0.000 0.288 118 L C -1.492 175.395 176.870 0.028 0.000 1.033 118 L CA -0.058 54.753 54.840 -0.047 0.000 0.807 118 L CB 0.939 43.006 42.059 0.014 0.000 1.209 118 L HN 0.616 nan 8.230 nan 0.000 0.423 119 H N 3.959 122.914 119.070 -0.191 0.000 2.505 119 H HA 0.596 5.151 4.556 -0.002 0.000 0.338 119 H C -1.037 174.068 175.328 -0.370 0.000 1.057 119 H CA -1.159 54.766 56.048 -0.206 0.000 1.202 119 H CB 1.850 31.468 29.762 -0.240 0.000 1.466 119 H HN 0.426 nan 8.280 nan 0.000 0.499 120 V N 3.095 122.948 119.914 -0.102 0.000 2.350 120 V HA 0.491 4.609 4.120 -0.002 0.000 0.285 120 V C -0.050 175.828 176.094 -0.360 0.000 1.014 120 V CA -0.621 61.549 62.300 -0.217 0.000 0.831 120 V CB 0.954 32.708 31.823 -0.116 0.000 1.000 120 V HN 0.869 nan 8.190 nan 0.000 0.433 121 A N 4.277 126.713 122.820 -0.640 0.000 2.325 121 A HA 0.931 5.250 4.320 -0.002 0.000 0.333 121 A C -0.839 176.220 177.584 -0.874 0.000 1.155 121 A CA -0.399 51.240 52.037 -0.663 0.000 0.814 121 A CB 0.804 19.328 19.000 -0.793 0.000 1.206 121 A HN 0.949 nan 8.150 nan 0.000 0.482 122 H N 0.255 119.286 119.070 -0.066 0.000 2.961 122 H HA 0.671 5.226 4.556 -0.001 0.000 0.371 122 H C -0.883 174.792 175.328 0.579 0.000 1.190 122 H CA -0.523 55.658 56.048 0.222 0.000 1.138 122 H CB 1.282 31.070 29.762 0.043 0.000 1.816 122 H HN 0.897 nan 8.280 nan 0.000 0.551 123 W N 0.857 122.446 121.300 0.482 0.000 2.882 123 W HA 0.458 5.118 4.660 -0.000 0.000 0.345 123 W C -1.050 175.454 176.519 -0.024 0.000 1.125 123 W CA -0.861 56.620 57.345 0.226 0.000 1.167 123 W CB 1.299 30.748 29.460 -0.018 0.000 1.431 123 W HN 0.483 nan 8.180 nan 0.000 0.543 124 N N 1.758 120.504 118.700 0.077 0.000 2.555 124 N HA 0.048 4.787 4.740 -0.002 0.000 0.244 124 N C 1.047 176.456 175.510 -0.170 0.000 1.114 124 N CA 0.316 53.053 53.050 -0.521 0.000 0.963 124 N CB 0.859 39.064 38.487 -0.470 0.000 1.276 124 N HN 0.461 nan 8.380 nan 0.000 0.510 125 S N 2.082 117.423 115.700 -0.598 0.000 2.453 125 S HA -0.057 4.411 4.470 -0.002 0.000 0.231 125 S C 1.832 176.279 174.600 -0.254 0.000 1.005 125 S CA 0.567 58.458 58.200 -0.515 0.000 0.949 125 S CB -0.081 62.652 63.200 -0.778 0.000 0.774 125 S HN 0.472 nan 8.310 nan 0.000 0.510 126 A N 2.305 124.946 122.820 -0.298 0.000 1.898 126 A HA 0.009 4.328 4.320 -0.002 0.000 0.216 126 A C 2.227 179.670 177.584 -0.235 0.000 1.181 126 A CA 1.166 53.066 52.037 -0.229 0.000 0.620 126 A CB -0.242 18.626 19.000 -0.220 0.000 0.819 126 A HN 0.368 nan 8.150 nan 0.000 0.442 127 K N -1.868 118.329 120.400 -0.339 0.000 2.308 127 K HA 0.221 4.540 4.320 -0.002 0.000 0.197 127 K C -0.594 175.533 176.600 -0.789 0.000 1.049 127 K CA 0.407 56.335 56.287 -0.598 0.000 0.991 127 K CB 0.014 31.975 32.500 -0.898 0.000 0.836 127 K HN 0.536 nan 8.250 nan 0.000 0.500 128 Y N -0.351 119.982 120.300 0.055 0.000 2.570 128 Y HA 0.124 4.674 4.550 -0.001 0.000 0.345 128 Y C 1.402 177.397 175.900 0.158 0.000 1.014 128 Y CA -0.953 57.193 58.100 0.077 0.000 1.063 128 Y CB 1.759 40.251 38.460 0.054 0.000 1.272 128 Y HN -0.111 nan 8.280 nan 0.000 0.477 129 S N -0.933 114.891 115.700 0.207 0.000 2.501 129 S HA 0.197 4.666 4.470 -0.002 0.000 0.220 129 S C 0.304 174.957 174.600 0.087 0.000 0.997 129 S CA 0.543 58.831 58.200 0.147 0.000 0.919 129 S CB -0.228 63.011 63.200 0.064 0.000 0.778 129 S HN 0.628 nan 8.310 nan 0.000 0.523 130 S N -0.086 115.510 115.700 -0.174 0.000 2.615 130 S HA 0.517 4.986 4.470 -0.002 0.000 0.269 130 S C 0.256 174.113 174.600 -1.239 0.000 1.161 130 S CA -0.705 57.079 58.200 -0.694 0.000 0.817 130 S CB 0.820 63.788 63.200 -0.388 0.000 1.131 130 S HN 0.056 nan 8.310 nan 0.000 0.467 131 L N 1.241 121.425 121.223 -1.731 0.000 2.083 131 L HA 0.024 4.363 4.340 -0.002 0.000 0.209 131 L C 2.502 178.920 176.870 -0.753 0.000 1.083 131 L CA 2.897 56.835 54.840 -1.503 0.000 0.752 131 L CB -1.873 39.283 42.059 -1.505 0.000 0.899 131 L HN 1.018 nan 8.230 nan 0.000 0.433 132 A N -0.263 122.232 122.820 -0.543 0.000 1.940 132 A HA -0.273 4.046 4.320 -0.002 0.000 0.219 132 A C 2.257 179.652 177.584 -0.316 0.000 1.176 132 A CA 1.794 53.629 52.037 -0.338 0.000 0.631 132 A CB -0.575 18.282 19.000 -0.239 0.000 0.814 132 A HN 0.645 nan 8.150 nan 0.000 0.446 133 E N -0.267 119.738 120.200 -0.325 0.000 2.047 133 E HA -0.091 4.258 4.350 -0.002 0.000 0.191 133 E C 2.148 178.471 176.600 -0.462 0.000 0.987 133 E CA 0.943 57.168 56.400 -0.291 0.000 0.799 133 E CB -0.236 29.373 29.700 -0.151 0.000 0.752 133 E HN 0.528 nan 8.360 nan 0.000 0.449 134 A N 1.134 123.664 122.820 -0.483 0.000 1.969 134 A HA -0.026 4.293 4.320 -0.002 0.000 0.218 134 A C 2.356 179.673 177.584 -0.445 0.000 1.169 134 A CA 1.448 53.125 52.037 -0.599 0.000 0.635 134 A CB -0.623 18.292 19.000 -0.141 0.000 0.810 134 A HN 0.396 nan 8.150 nan 0.000 0.445 135 A N 0.255 122.860 122.820 -0.358 0.000 2.032 135 A HA -0.112 4.207 4.320 -0.002 0.000 0.221 135 A C 2.255 179.651 177.584 -0.314 0.000 1.165 135 A CA 2.265 54.165 52.037 -0.229 0.000 0.645 135 A CB -0.628 18.279 19.000 -0.154 0.000 0.807 135 A HN 1.091 nan 8.150 nan 0.000 0.453 136 S N -2.029 113.351 115.700 -0.534 0.000 2.539 136 S HA 0.237 4.706 4.470 -0.002 0.000 0.221 136 S C 0.419 174.784 174.600 -0.391 0.000 0.987 136 S CA -0.513 57.263 58.200 -0.708 0.000 0.929 136 S CB 0.272 62.940 63.200 -0.886 0.000 0.832 136 S HN 0.264 nan 8.310 nan 0.000 0.492 137 K N 1.483 121.671 120.400 -0.353 0.000 2.118 137 K HA 0.608 4.927 4.320 -0.002 0.000 0.267 137 K C 1.249 177.798 176.600 -0.085 0.000 0.991 137 K CA 0.174 56.315 56.287 -0.244 0.000 0.916 137 K CB 1.175 33.392 32.500 -0.471 0.000 1.041 137 K HN 0.136 nan 8.250 nan 0.000 0.455 138 A N 1.997 124.819 122.820 0.003 0.000 1.940 138 A HA -0.191 4.128 4.320 -0.002 0.000 0.219 138 A C 1.089 178.738 177.584 0.109 0.000 1.176 138 A CA 2.151 54.223 52.037 0.059 0.000 0.631 138 A CB -0.355 18.689 19.000 0.073 0.000 0.814 138 A HN 0.790 nan 8.150 nan 0.000 0.446 139 D N -1.246 119.251 120.400 0.162 0.000 2.342 139 D HA 0.184 4.823 4.640 -0.002 0.000 0.221 139 D C 1.327 177.812 176.300 0.308 0.000 1.101 139 D CA 0.642 54.797 54.000 0.259 0.000 0.837 139 D CB -0.708 40.262 40.800 0.284 0.000 0.938 139 D HN 0.254 nan 8.370 nan 0.000 0.508 140 G N 0.323 109.227 108.800 0.174 0.000 2.421 140 G HA2 0.091 4.050 3.960 -0.002 0.000 0.217 140 G HA3 0.091 4.050 3.960 -0.002 0.000 0.217 140 G C 0.713 175.788 174.900 0.292 0.000 1.143 140 G CA 0.255 45.434 45.100 0.132 0.000 0.784 140 G HN 0.286 nan 8.290 nan 0.000 0.541 141 L N -0.133 121.242 121.223 0.255 0.000 2.354 141 L HA 0.745 5.084 4.340 -0.002 0.000 0.269 141 L C -0.574 176.317 176.870 0.035 0.000 1.005 141 L CA -1.125 53.856 54.840 0.235 0.000 0.819 141 L CB 2.484 44.618 42.059 0.125 0.000 1.311 141 L HN 0.017 nan 8.230 nan 0.000 0.423 142 A N 2.392 125.153 122.820 -0.097 0.000 2.335 142 A HA 0.802 5.121 4.320 -0.002 0.000 0.304 142 A C -1.050 176.392 177.584 -0.236 0.000 1.118 142 A CA -0.474 51.320 52.037 -0.405 0.000 0.757 142 A CB 1.550 19.896 19.000 -1.090 0.000 1.188 142 A HN 0.370 nan 8.150 nan 0.000 0.460 143 V N 3.880 123.531 119.914 -0.438 0.000 2.588 143 V HA 0.400 4.519 4.120 -0.002 0.000 0.304 143 V C -0.322 175.615 176.094 -0.260 0.000 1.042 143 V CA -0.329 61.703 62.300 -0.448 0.000 0.877 143 V CB 1.777 33.009 31.823 -0.985 0.000 0.996 143 V HN 0.794 nan 8.190 nan 0.000 0.425 144 I N 3.821 124.364 120.570 -0.044 0.000 2.325 144 I HA 0.523 4.692 4.170 -0.002 0.000 0.291 144 I C 0.900 177.141 176.117 0.205 0.000 1.019 144 I CA 0.105 61.444 61.300 0.066 0.000 1.302 144 I CB 1.288 39.328 38.000 0.067 0.000 1.401 144 I HN 0.743 nan 8.210 nan 0.000 0.485 145 G N 5.793 114.788 108.800 0.325 0.000 2.372 145 G HA2 0.592 4.551 3.960 -0.002 0.000 0.323 145 G HA3 0.592 4.551 3.960 -0.002 0.000 0.323 145 G C -0.920 174.135 174.900 0.259 0.000 1.152 145 G CA -0.300 45.063 45.100 0.438 0.000 0.906 145 G HN 0.355 nan 8.290 nan 0.000 0.460 146 V N 3.936 123.994 119.914 0.239 0.000 2.531 146 V HA 0.320 4.439 4.120 -0.002 0.000 0.301 146 V C -0.235 175.962 176.094 0.171 0.000 1.034 146 V CA -1.029 61.370 62.300 0.165 0.000 0.865 146 V CB 1.604 33.511 31.823 0.141 0.000 0.995 146 V HN 0.532 nan 8.190 nan 0.000 0.424 147 L N 5.325 126.603 121.223 0.091 0.000 2.397 147 L HA 0.486 4.825 4.340 -0.002 0.000 0.271 147 L C -0.007 176.964 176.870 0.169 0.000 1.148 147 L CA 0.529 55.391 54.840 0.035 0.000 0.825 147 L CB 0.802 42.623 42.059 -0.397 0.000 1.117 147 L HN 0.611 nan 8.230 nan 0.000 0.456 148 M N 3.730 123.496 119.600 0.275 0.000 2.253 148 M HA 0.388 4.867 4.480 -0.002 0.000 0.314 148 M C -0.424 176.071 176.300 0.325 0.000 1.019 148 M CA -0.403 55.070 55.300 0.289 0.000 0.932 148 M CB 2.160 34.940 32.600 0.300 0.000 1.606 148 M HN 0.367 nan 8.290 nan 0.000 0.430 149 K N 2.246 122.807 120.400 0.268 0.000 2.235 149 K HA 0.445 4.764 4.320 -0.002 0.000 0.266 149 K C -0.817 175.842 176.600 0.098 0.000 0.980 149 K CA -0.722 55.680 56.287 0.193 0.000 0.849 149 K CB 2.769 35.369 32.500 0.167 0.000 1.098 149 K HN 0.484 nan 8.250 nan 0.000 0.445 150 V N 3.133 123.079 119.914 0.053 0.000 2.599 150 V HA 0.258 4.377 4.120 -0.002 0.000 0.300 150 V C 0.530 176.628 176.094 0.006 0.000 1.034 150 V CA 1.497 63.806 62.300 0.015 0.000 1.115 150 V CB 0.275 32.093 31.823 -0.010 0.000 0.934 150 V HN 1.062 nan 8.190 nan 0.000 0.485 151 G N 5.616 114.418 108.800 0.003 0.000 2.637 151 G HA2 0.212 4.171 3.960 -0.002 0.000 0.112 151 G HA3 0.212 4.171 3.960 -0.002 0.000 0.112 151 G C -0.613 174.285 174.900 -0.003 0.000 1.181 151 G CA -0.601 44.501 45.100 0.002 0.000 1.150 151 G HN 0.533 nan 8.290 nan 0.000 0.561 152 E N 0.888 121.091 120.200 0.005 0.000 2.415 152 E HA 0.450 4.799 4.350 -0.002 0.000 0.262 152 E C 0.743 177.343 176.600 -0.000 0.000 1.038 152 E CA 0.293 56.694 56.400 0.002 0.000 0.921 152 E CB 1.235 30.940 29.700 0.010 0.000 0.950 152 E HN 0.736 nan 8.360 nan 0.000 0.438 153 A N 3.284 126.099 122.820 -0.009 0.000 2.498 153 A HA 0.001 4.320 4.320 -0.002 0.000 0.239 153 A C 0.452 178.040 177.584 0.006 0.000 1.068 153 A CA -0.178 51.849 52.037 -0.015 0.000 0.766 153 A CB 0.041 19.028 19.000 -0.021 0.000 1.003 153 A HN 0.478 nan 8.150 nan 0.000 0.497 154 N N 2.520 121.227 118.700 0.011 0.000 2.469 154 N HA 0.336 5.075 4.740 -0.002 0.000 0.253 154 N C -1.896 173.644 175.510 0.051 0.000 0.970 154 N CA -2.362 50.713 53.050 0.042 0.000 0.940 154 N CB 1.537 40.063 38.487 0.065 0.000 1.128 154 N HN 0.241 nan 8.380 nan 0.000 0.503 155 P HA -0.062 nan 4.420 nan 0.000 0.223 155 P C 0.560 177.921 177.300 0.101 0.000 1.151 155 P CA 0.977 64.115 63.100 0.063 0.000 0.787 155 P CB 0.546 32.276 31.700 0.050 0.000 0.788 156 K N -0.228 120.243 120.400 0.120 0.000 2.280 156 K HA -0.024 4.295 4.320 -0.002 0.000 0.202 156 K C 1.921 178.668 176.600 0.245 0.000 1.047 156 K CA 0.746 57.139 56.287 0.178 0.000 0.942 156 K CB -0.524 32.071 32.500 0.159 0.000 0.739 156 K HN 0.193 nan 8.250 nan 0.000 0.457 157 L N 0.368 121.708 121.223 0.194 0.000 2.552 157 L HA -0.080 4.258 4.340 -0.002 0.000 0.227 157 L C 2.275 179.249 176.870 0.173 0.000 1.146 157 L CA 0.199 55.168 54.840 0.214 0.000 0.858 157 L CB -0.138 41.999 42.059 0.129 0.000 0.969 157 L HN 0.137 nan 8.230 nan 0.000 0.451 158 Q N 1.118 121.000 119.800 0.138 0.000 2.061 158 Q HA -0.238 4.101 4.340 -0.002 0.000 0.204 158 Q C 2.067 178.132 176.000 0.108 0.000 0.984 158 Q CA 1.828 57.687 55.803 0.094 0.000 0.846 158 Q CB 0.003 28.787 28.738 0.075 0.000 0.902 158 Q HN 0.297 nan 8.270 nan 0.000 0.421 159 K N -1.074 119.416 120.400 0.149 0.000 2.103 159 K HA -0.116 4.203 4.320 -0.002 0.000 0.207 159 K C 1.944 178.667 176.600 0.204 0.000 1.048 159 K CA 1.387 57.751 56.287 0.128 0.000 0.930 159 K CB -0.057 32.482 32.500 0.065 0.000 0.716 159 K HN 0.087 nan 8.250 nan 0.000 0.444 160 V N 1.532 121.576 119.914 0.217 0.000 2.323 160 V HA -0.204 3.915 4.120 -0.002 0.000 0.244 160 V C 2.152 178.290 176.094 0.073 0.000 1.041 160 V CA 1.398 63.821 62.300 0.205 0.000 1.025 160 V CB -0.364 31.674 31.823 0.358 0.000 0.656 160 V HN 0.243 nan 8.190 nan 0.000 0.451 161 L N -0.014 121.252 121.223 0.072 0.000 2.012 161 L HA -0.230 4.109 4.340 -0.002 0.000 0.210 161 L C 2.424 179.274 176.870 -0.032 0.000 1.073 161 L CA 1.821 56.653 54.840 -0.013 0.000 0.748 161 L CB -0.897 41.141 42.059 -0.035 0.000 0.891 161 L HN 0.335 nan 8.230 nan 0.000 0.431 162 D N 0.297 120.703 120.400 0.009 0.000 2.149 162 D HA -0.184 4.455 4.640 -0.002 0.000 0.198 162 D C 2.219 178.518 176.300 -0.002 0.000 0.990 162 D CA 1.560 55.561 54.000 0.002 0.000 0.839 162 D CB -0.139 40.673 40.800 0.020 0.000 0.948 162 D HN 0.359 nan 8.370 nan 0.000 0.460 163 A N 0.735 123.574 122.820 0.032 0.000 2.076 163 A HA -0.115 4.204 4.320 -0.002 0.000 0.220 163 A C 2.324 179.854 177.584 -0.091 0.000 1.160 163 A CA 0.660 52.708 52.037 0.019 0.000 0.653 163 A CB -0.709 18.380 19.000 0.148 0.000 0.801 163 A HN 0.237 nan 8.150 nan 0.000 0.455 164 L N -0.591 120.533 121.223 -0.166 0.000 2.191 164 L HA -0.212 4.127 4.340 -0.002 0.000 0.212 164 L C 2.519 179.304 176.870 -0.141 0.000 1.103 164 L CA 0.790 55.488 54.840 -0.237 0.000 0.769 164 L CB -0.586 41.293 42.059 -0.299 0.000 0.908 164 L HN 0.382 nan 8.230 nan 0.000 0.438 165 Q N 0.363 120.107 119.800 -0.094 0.000 2.181 165 Q HA -0.161 4.178 4.340 -0.002 0.000 0.205 165 Q C 2.216 178.183 176.000 -0.056 0.000 0.980 165 Q CA 1.724 57.488 55.803 -0.065 0.000 0.862 165 Q CB -0.509 28.202 28.738 -0.045 0.000 0.905 165 Q HN 0.540 nan 8.270 nan 0.000 0.429 166 A N 0.636 123.423 122.820 -0.055 0.000 2.251 166 A HA 0.188 4.507 4.320 -0.002 0.000 0.209 166 A C 1.395 178.949 177.584 -0.050 0.000 1.187 166 A CA 0.100 52.113 52.037 -0.040 0.000 0.823 166 A CB -0.198 18.788 19.000 -0.023 0.000 0.846 166 A HN 0.423 nan 8.150 nan 0.000 0.486 167 I N -4.605 115.921 120.570 -0.074 0.000 3.007 167 I HA 0.445 4.614 4.170 -0.002 0.000 0.333 167 I C 0.812 176.885 176.117 -0.075 0.000 1.489 167 I CA -0.449 60.807 61.300 -0.075 0.000 0.906 167 I CB 0.590 38.536 38.000 -0.090 0.000 1.702 167 I HN -0.087 nan 8.210 nan 0.000 0.548 168 K N 1.976 122.339 120.400 -0.061 0.000 2.147 168 K HA 0.024 4.343 4.320 -0.002 0.000 0.205 168 K C 0.767 177.344 176.600 -0.038 0.000 1.049 168 K CA 1.991 58.247 56.287 -0.052 0.000 0.936 168 K CB -0.140 32.334 32.500 -0.043 0.000 0.722 168 K HN 0.706 nan 8.250 nan 0.000 0.446 169 T N -2.208 112.324 114.554 -0.037 0.000 2.932 169 T HA 0.332 4.681 4.350 -0.002 0.000 0.289 169 T C -0.570 174.105 174.700 -0.043 0.000 1.039 169 T CA -1.120 60.960 62.100 -0.033 0.000 1.024 169 T CB 1.498 70.350 68.868 -0.028 0.000 1.090 169 T HN 0.077 nan 8.240 nan 0.000 0.496 170 K N 0.175 120.547 120.400 -0.046 0.000 2.524 170 K HA 0.305 4.624 4.320 -0.002 0.000 0.279 170 K C 1.481 178.048 176.600 -0.055 0.000 0.993 170 K CA 1.487 57.736 56.287 -0.062 0.000 1.030 170 K CB -0.507 31.954 32.500 -0.066 0.000 0.891 170 K HN 1.119 nan 8.250 nan 0.000 0.488 171 G N 2.822 111.584 108.800 -0.063 0.000 2.253 171 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.251 171 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.251 171 G C -0.132 174.743 174.900 -0.041 0.000 0.998 171 G CA -0.019 45.052 45.100 -0.049 0.000 0.621 171 G HN 0.544 nan 8.290 nan 0.000 0.524 172 K N 1.100 121.474 120.400 -0.043 0.000 2.295 172 K HA 0.483 4.802 4.320 -0.002 0.000 0.270 172 K C 0.870 177.447 176.600 -0.038 0.000 1.011 172 K CA 0.250 56.515 56.287 -0.037 0.000 0.953 172 K CB 0.981 33.458 32.500 -0.039 0.000 0.956 172 K HN 0.877 nan 8.250 nan 0.000 0.477 173 R N -0.872 119.611 120.500 -0.028 0.000 2.764 173 R HA 0.808 5.147 4.340 -0.002 0.000 0.270 173 R C -1.573 174.719 176.300 -0.014 0.000 1.014 173 R CA -1.093 54.992 56.100 -0.025 0.000 0.904 173 R CB 1.667 31.957 30.300 -0.017 0.000 1.236 173 R HN 0.497 nan 8.270 nan 0.000 0.466 174 A N 1.423 124.239 122.820 -0.005 0.000 2.549 174 A HA 0.683 5.002 4.320 -0.002 0.000 0.297 174 A C -2.876 174.732 177.584 0.041 0.000 1.061 174 A CA -1.884 50.162 52.037 0.014 0.000 0.690 174 A CB 1.828 20.838 19.000 0.018 0.000 1.287 174 A HN 0.566 nan 8.150 nan 0.000 0.402 175 P HA 0.392 nan 4.420 nan 0.000 0.268 175 P C -1.065 176.311 177.300 0.126 0.000 1.205 175 P CA 0.398 63.533 63.100 0.058 0.000 0.771 175 P CB 0.132 31.849 31.700 0.028 0.000 0.858 176 F N 2.506 122.415 119.950 -0.068 0.000 2.745 176 F HA 0.438 4.964 4.527 -0.002 0.000 0.343 176 F C -0.512 175.252 175.800 -0.061 0.000 1.196 176 F CA 0.020 57.972 58.000 -0.079 0.000 1.021 176 F CB 1.134 40.056 39.000 -0.130 0.000 1.297 176 F HN 0.347 nan 8.300 nan 0.000 0.486 177 T N 1.185 115.572 114.554 -0.280 0.000 2.864 177 T HA 0.406 4.755 4.350 -0.002 0.000 0.289 177 T C -0.377 174.257 174.700 -0.110 0.000 1.082 177 T CA -0.873 61.158 62.100 -0.116 0.000 1.009 177 T CB 1.673 70.515 68.868 -0.044 0.000 1.234 177 T HN 0.542 nan 8.240 nan 0.000 0.526 178 N N 0.101 118.821 118.700 0.033 0.000 2.696 178 N HA -0.155 4.583 4.740 -0.002 0.000 0.256 178 N C -1.345 174.269 175.510 0.173 0.000 1.031 178 N CA 0.664 53.763 53.050 0.082 0.000 0.730 178 N CB -1.251 37.256 38.487 0.033 0.000 0.894 178 N HN 0.674 nan 8.380 nan 0.000 0.544 179 F N 0.719 120.723 119.950 0.089 0.000 2.574 179 F HA 0.303 4.829 4.527 -0.001 0.000 0.313 179 F C -0.906 175.097 175.800 0.338 0.000 1.130 179 F CA -1.176 56.936 58.000 0.186 0.000 0.936 179 F CB 1.459 40.608 39.000 0.249 0.000 1.219 179 F HN -0.110 nan 8.300 nan 0.000 0.445 180 D N 7.746 127.920 120.400 -0.377 0.000 2.460 180 D HA 0.377 5.015 4.640 -0.002 0.000 0.232 180 D C -1.966 174.034 176.300 -0.500 0.000 1.079 180 D CA -2.501 51.365 54.000 -0.223 0.000 0.864 180 D CB 1.969 42.690 40.800 -0.132 0.000 1.048 180 D HN 0.207 nan 8.370 nan 0.000 0.523 181 P HA -0.130 nan 4.420 nan 0.000 0.228 181 P C 1.229 178.487 177.300 -0.071 0.000 1.151 181 P CA 0.620 63.605 63.100 -0.191 0.000 0.770 181 P CB 0.032 31.605 31.700 -0.213 0.000 0.786 182 S N -0.284 115.489 115.700 0.122 0.000 2.465 182 S HA -0.161 4.308 4.470 -0.002 0.000 0.241 182 S C 1.851 176.433 174.600 -0.030 0.000 1.000 182 S CA 1.797 60.036 58.200 0.064 0.000 0.964 182 S CB -2.012 61.175 63.200 -0.021 0.000 0.763 182 S HN 0.380 nan 8.310 nan 0.000 0.512 183 T N 0.540 115.040 114.554 -0.090 0.000 2.881 183 T HA 0.100 4.448 4.350 -0.002 0.000 0.270 183 T C 1.641 176.345 174.700 0.006 0.000 1.068 183 T CA 1.002 63.062 62.100 -0.067 0.000 1.131 183 T CB -0.699 68.095 68.868 -0.124 0.000 0.871 183 T HN 0.475 nan 8.240 nan 0.000 0.479 184 L N 0.045 121.278 121.223 0.016 0.000 2.418 184 L HA 0.337 4.676 4.340 -0.002 0.000 0.218 184 L C 0.941 177.845 176.870 0.056 0.000 1.125 184 L CA 0.026 54.907 54.840 0.068 0.000 0.835 184 L CB -0.416 41.662 42.059 0.031 0.000 0.953 184 L HN 0.254 nan 8.230 nan 0.000 0.454 185 L N 0.293 121.532 121.223 0.027 0.000 2.466 185 L HA 0.265 4.603 4.340 -0.002 0.000 0.257 185 L C -1.799 175.088 176.870 0.029 0.000 1.189 185 L CA -1.979 52.879 54.840 0.030 0.000 0.813 185 L CB -0.337 41.730 42.059 0.013 0.000 1.118 185 L HN -0.150 nan 8.230 nan 0.000 0.471 186 P HA 0.071 nan 4.420 nan 0.000 0.272 186 P C 0.234 177.532 177.300 -0.002 0.000 1.240 186 P CA -0.407 62.703 63.100 0.018 0.000 0.791 186 P CB 0.684 32.392 31.700 0.014 0.000 0.978 187 S N -0.240 115.456 115.700 -0.007 0.000 2.382 187 S HA -0.062 4.407 4.470 -0.002 0.000 0.228 187 S C 1.029 175.611 174.600 -0.030 0.000 1.027 187 S CA 0.716 58.906 58.200 -0.017 0.000 0.991 187 S CB -0.850 62.341 63.200 -0.015 0.000 0.823 187 S HN 0.700 nan 8.310 nan 0.000 0.469 188 S N 0.456 116.131 115.700 -0.041 0.000 2.501 188 S HA 0.691 5.159 4.470 -0.002 0.000 0.301 188 S C -0.208 174.361 174.600 -0.051 0.000 1.096 188 S CA -1.002 57.164 58.200 -0.057 0.000 1.063 188 S CB 1.439 64.584 63.200 -0.092 0.000 1.042 188 S HN 0.262 nan 8.310 nan 0.000 0.494 189 L N 1.061 122.268 121.223 -0.027 0.000 3.017 189 L HA 0.326 4.665 4.340 -0.002 0.000 0.255 189 L C -0.776 176.166 176.870 0.119 0.000 1.247 189 L CA -0.536 54.319 54.840 0.025 0.000 1.038 189 L CB -0.437 41.631 42.059 0.014 0.000 1.380 189 L HN 0.588 nan 8.230 nan 0.000 0.548 190 D N 1.974 122.359 120.400 -0.026 0.000 2.571 190 D HA 0.163 4.801 4.640 -0.002 0.000 0.231 190 D C -0.271 175.992 176.300 -0.061 0.000 1.133 190 D CA 0.968 54.890 54.000 -0.131 0.000 0.862 190 D CB 0.336 40.828 40.800 -0.513 0.000 1.179 190 D HN 0.119 nan 8.370 nan 0.000 0.474 191 F N -0.966 118.948 119.950 -0.061 0.000 2.662 191 F HA 0.676 5.200 4.527 -0.004 0.000 0.312 191 F C -1.465 174.278 175.800 -0.094 0.000 1.113 191 F CA -1.503 56.429 58.000 -0.114 0.000 0.951 191 F CB 1.094 40.083 39.000 -0.018 0.000 1.344 191 F HN 0.136 nan 8.300 nan 0.000 0.462 192 W N 0.806 122.305 121.300 0.332 0.000 2.570 192 W HA 0.644 5.303 4.660 -0.001 0.000 0.337 192 W C -0.539 176.202 176.519 0.370 0.000 1.067 192 W CA -0.813 56.657 57.345 0.209 0.000 1.229 192 W CB 2.038 31.599 29.460 0.168 0.000 1.355 192 W HN 0.742 nan 8.180 nan 0.000 0.555 193 T N 2.249 117.116 114.554 0.522 0.000 2.909 193 T HA 0.683 5.032 4.350 -0.002 0.000 0.299 193 T C -1.705 173.233 174.700 0.397 0.000 1.073 193 T CA -0.229 62.117 62.100 0.410 0.000 0.999 193 T CB 1.415 70.472 68.868 0.316 0.000 1.098 193 T HN 0.318 nan 8.240 nan 0.000 0.477 194 Y N 1.745 122.176 120.300 0.218 0.000 2.624 194 Y HA 0.768 5.317 4.550 -0.002 0.000 0.334 194 Y C -3.298 172.746 175.900 0.240 0.000 1.155 194 Y CA -2.553 55.654 58.100 0.178 0.000 1.046 194 Y CB 0.718 39.258 38.460 0.134 0.000 1.316 194 Y HN 0.395 nan 8.280 nan 0.000 0.457 195 P HA 0.553 nan 4.420 nan 0.000 0.292 195 P C -0.485 176.943 177.300 0.214 0.000 1.287 195 P CA 0.316 63.479 63.100 0.106 0.000 0.800 195 P CB 1.995 33.779 31.700 0.140 0.000 0.945 196 G N 1.634 110.555 108.800 0.201 0.000 2.793 196 G HA2 0.610 4.569 3.960 -0.002 0.000 0.248 196 G HA3 0.610 4.569 3.960 -0.002 0.000 0.248 196 G C -1.117 173.980 174.900 0.328 0.000 1.198 196 G CA -0.330 44.990 45.100 0.366 0.000 0.865 196 G HN 0.653 nan 8.290 nan 0.000 0.534 197 S N -1.298 114.672 115.700 0.450 0.000 2.661 197 S HA 0.728 5.197 4.470 -0.002 0.000 0.285 197 S C -0.455 174.327 174.600 0.304 0.000 1.138 197 S CA -0.736 57.627 58.200 0.271 0.000 0.855 197 S CB 1.217 64.519 63.200 0.171 0.000 1.136 197 S HN 0.669 nan 8.310 nan 0.000 0.484 198 L N 1.567 122.855 121.223 0.109 0.000 2.483 198 L HA 0.219 4.558 4.340 -0.002 0.000 0.275 198 L C 1.754 178.621 176.870 -0.004 0.000 1.220 198 L CA 0.170 55.014 54.840 0.008 0.000 0.833 198 L CB 0.473 42.416 42.059 -0.193 0.000 1.102 198 L HN 1.081 nan 8.230 nan 0.000 0.490 199 T N -2.737 111.826 114.554 0.015 0.000 3.122 199 T HA 0.162 4.510 4.350 -0.002 0.000 0.250 199 T C -0.031 174.732 174.700 0.105 0.000 1.067 199 T CA -0.154 62.000 62.100 0.091 0.000 0.966 199 T CB -0.508 68.451 68.868 0.152 0.000 1.002 199 T HN 0.800 nan 8.240 nan 0.000 0.542 200 H N -2.863 116.087 119.070 -0.199 0.000 3.017 200 H HA 0.676 5.231 4.556 -0.002 0.000 0.346 200 H C -3.541 171.033 175.328 -1.257 0.000 1.286 200 H CA -2.685 52.841 56.048 -0.871 0.000 1.120 200 H CB -0.044 29.250 29.762 -0.780 0.000 1.860 200 H HN -0.236 nan 8.280 nan 0.000 0.542 201 P HA -0.048 nan 4.420 nan 0.000 0.263 201 P C -1.814 174.802 177.300 -1.139 0.000 1.168 201 P CA -0.512 61.471 63.100 -1.861 0.000 0.759 201 P CB 0.377 30.393 31.700 -2.806 0.000 0.782 202 P HA 0.057 nan 4.420 nan 0.000 0.245 202 P C 0.360 177.064 177.300 -0.994 0.000 1.212 202 P CA 0.281 62.716 63.100 -1.108 0.000 0.774 202 P CB 0.003 30.928 31.700 -1.291 0.000 0.999 203 L N -3.637 117.109 121.223 -0.795 0.000 4.001 203 L HA -0.247 4.091 4.340 -0.002 0.000 0.413 203 L C -0.149 176.589 176.870 -0.219 0.000 1.185 203 L CA 0.038 54.616 54.840 -0.437 0.000 0.963 203 L CB -2.689 39.177 42.059 -0.322 0.000 1.976 203 L HN 0.032 nan 8.230 nan 0.000 0.939 204 Y N 0.666 120.890 120.300 -0.125 0.000 2.788 204 Y HA 0.014 4.563 4.550 -0.002 0.000 0.341 204 Y C 1.511 177.397 175.900 -0.023 0.000 1.258 204 Y CA -0.161 57.900 58.100 -0.066 0.000 1.503 204 Y CB 0.141 38.553 38.460 -0.081 0.000 1.325 204 Y HN 0.128 nan 8.280 nan 0.000 0.614 205 E N 1.017 121.325 120.200 0.181 0.000 2.201 205 E HA 0.143 4.492 4.350 -0.002 0.000 0.272 205 E C 0.079 176.739 176.600 0.099 0.000 1.228 205 E CA 0.018 56.496 56.400 0.131 0.000 1.305 205 E CB -0.034 29.735 29.700 0.115 0.000 1.381 205 E HN 0.630 nan 8.360 nan 0.000 0.475 206 S N -0.927 114.828 115.700 0.090 0.000 2.780 206 S HA 0.157 4.626 4.470 -0.002 0.000 0.248 206 S C 0.311 174.928 174.600 0.029 0.000 1.036 206 S CA -0.434 57.794 58.200 0.047 0.000 1.061 206 S CB 0.562 63.773 63.200 0.017 0.000 1.037 206 S HN 0.047 nan 8.310 nan 0.000 0.584 207 V N 2.493 122.403 119.914 -0.006 0.000 2.459 207 V HA 0.492 4.611 4.120 -0.002 0.000 0.295 207 V C -0.243 175.743 176.094 -0.180 0.000 1.029 207 V CA -0.442 61.751 62.300 -0.180 0.000 0.874 207 V CB 1.490 33.055 31.823 -0.430 0.000 0.985 207 V HN 0.340 nan 8.190 nan 0.000 0.438 208 T N 4.437 118.881 114.554 -0.184 0.000 2.738 208 T HA 0.309 4.657 4.350 -0.002 0.000 0.298 208 T C -0.480 174.048 174.700 -0.287 0.000 0.962 208 T CA -0.084 61.941 62.100 -0.126 0.000 0.972 208 T CB 0.089 69.019 68.868 0.104 0.000 0.928 208 T HN 0.565 nan 8.240 nan 0.000 0.474 209 W N 3.536 124.662 121.300 -0.290 0.000 2.272 209 W HA 0.475 5.133 4.660 -0.002 0.000 0.318 209 W C -0.009 176.425 176.519 -0.142 0.000 1.255 209 W CA -0.937 56.237 57.345 -0.285 0.000 1.200 209 W CB 0.617 29.708 29.460 -0.615 0.000 1.170 209 W HN 0.329 nan 8.180 nan 0.000 0.549 210 I N 6.281 126.946 120.570 0.159 0.000 2.420 210 I HA 0.230 4.399 4.170 -0.002 0.000 0.282 210 I C -0.578 175.678 176.117 0.233 0.000 1.019 210 I CA -1.009 60.362 61.300 0.119 0.000 1.130 210 I CB 0.481 38.389 38.000 -0.153 0.000 1.262 210 I HN 0.202 nan 8.210 nan 0.000 0.454 211 I N 5.035 125.811 120.570 0.342 0.000 2.312 211 I HA 0.256 4.425 4.170 -0.002 0.000 0.290 211 I C 0.437 176.731 176.117 0.295 0.000 1.008 211 I CA -0.365 61.122 61.300 0.312 0.000 1.226 211 I CB 1.334 39.523 38.000 0.315 0.000 1.371 211 I HN 0.433 nan 8.210 nan 0.000 0.468 212 C N 6.080 125.482 119.300 0.171 0.000 2.653 212 C HA 0.028 4.487 4.460 -0.002 0.000 0.421 212 C C 2.213 177.164 174.990 -0.066 0.000 1.334 212 C CA -0.339 58.711 59.018 0.053 0.000 1.885 212 C CB 0.225 27.993 27.740 0.047 0.000 2.645 212 C HN 0.864 nan 8.230 nan 0.000 0.601 213 K N 1.552 121.739 120.400 -0.355 0.000 2.057 213 K HA -0.097 4.222 4.320 -0.002 0.000 0.207 213 K C 0.688 177.196 176.600 -0.154 0.000 1.049 213 K CA 1.300 57.264 56.287 -0.539 0.000 0.931 213 K CB 0.129 32.161 32.500 -0.779 0.000 0.714 213 K HN 0.708 nan 8.250 nan 0.000 0.440 214 E N 1.636 121.764 120.200 -0.120 0.000 2.283 214 E HA 0.037 4.386 4.350 -0.002 0.000 0.278 214 E C -0.160 176.460 176.600 0.034 0.000 1.027 214 E CA -0.151 56.231 56.400 -0.030 0.000 0.843 214 E CB 1.717 31.392 29.700 -0.041 0.000 1.062 214 E HN 0.283 nan 8.360 nan 0.000 0.401 215 S N 2.494 118.247 115.700 0.088 0.000 2.707 215 S HA 0.666 5.135 4.470 -0.002 0.000 0.276 215 S C 0.393 175.065 174.600 0.120 0.000 1.179 215 S CA -0.818 57.459 58.200 0.128 0.000 0.992 215 S CB 0.611 63.956 63.200 0.242 0.000 1.030 215 S HN 0.505 nan 8.310 nan 0.000 0.554 216 I N -0.921 119.735 120.570 0.143 0.000 2.846 216 I HA 0.731 4.900 4.170 -0.002 0.000 0.307 216 I C -0.041 176.161 176.117 0.142 0.000 1.053 216 I CA -1.022 60.356 61.300 0.130 0.000 1.050 216 I CB 2.190 40.272 38.000 0.136 0.000 1.239 216 I HN 0.796 nan 8.210 nan 0.000 0.439 217 S N 3.247 119.014 115.700 0.112 0.000 2.707 217 S HA 0.815 5.284 4.470 -0.002 0.000 0.276 217 S C -0.431 174.220 174.600 0.085 0.000 1.179 217 S CA -0.517 57.739 58.200 0.093 0.000 0.992 217 S CB 1.901 65.138 63.200 0.062 0.000 1.030 217 S HN 1.090 nan 8.310 nan 0.000 0.554 218 V N 0.668 120.612 119.914 0.050 0.000 3.098 218 V HA 0.605 4.724 4.120 -0.002 0.000 0.294 218 V C -0.451 175.624 176.094 -0.032 0.000 1.351 218 V CA -0.035 62.267 62.300 0.003 0.000 0.999 218 V CB 1.940 33.759 31.823 -0.006 0.000 1.104 218 V HN 1.488 nan 8.190 nan 0.000 0.438 219 S N 3.777 119.433 115.700 -0.074 0.000 2.672 219 S HA 0.457 4.926 4.470 -0.002 0.000 0.276 219 S C 1.171 175.708 174.600 -0.104 0.000 1.207 219 S CA 0.331 58.488 58.200 -0.073 0.000 1.002 219 S CB 1.585 64.745 63.200 -0.067 0.000 0.998 219 S HN 1.011 nan 8.310 nan 0.000 0.542 220 S N 1.080 116.731 115.700 -0.082 0.000 2.372 220 S HA -0.152 4.317 4.470 -0.002 0.000 0.227 220 S C 1.738 176.259 174.600 -0.132 0.000 1.044 220 S CA 2.022 60.167 58.200 -0.092 0.000 1.050 220 S CB -0.769 62.393 63.200 -0.063 0.000 0.901 220 S HN 0.832 nan 8.310 nan 0.000 0.447 221 E N 1.281 121.407 120.200 -0.123 0.000 2.118 221 E HA -0.139 4.209 4.350 -0.002 0.000 0.195 221 E C 2.232 178.702 176.600 -0.218 0.000 0.992 221 E CA 1.065 57.381 56.400 -0.140 0.000 0.804 221 E CB -0.314 29.319 29.700 -0.111 0.000 0.741 221 E HN 0.582 nan 8.360 nan 0.000 0.458 222 Q N -0.081 119.566 119.800 -0.256 0.000 2.050 222 Q HA -0.092 4.247 4.340 -0.002 0.000 0.202 222 Q C 2.288 177.872 176.000 -0.694 0.000 0.980 222 Q CA 1.093 56.649 55.803 -0.411 0.000 0.840 222 Q CB -0.218 28.305 28.738 -0.359 0.000 0.898 222 Q HN 0.293 nan 8.270 nan 0.000 0.424 223 L N 0.234 121.124 121.223 -0.555 0.000 2.042 223 L HA -0.206 4.133 4.340 -0.002 0.000 0.210 223 L C 2.519 179.104 176.870 -0.475 0.000 1.076 223 L CA 1.015 55.505 54.840 -0.583 0.000 0.749 223 L CB -0.689 41.220 42.059 -0.249 0.000 0.893 223 L HN 0.237 nan 8.230 nan 0.000 0.432 224 A N -0.613 122.023 122.820 -0.307 0.000 1.972 224 A HA -0.236 4.083 4.320 -0.002 0.000 0.219 224 A C 2.221 179.671 177.584 -0.224 0.000 1.169 224 A CA 1.424 53.338 52.037 -0.206 0.000 0.635 224 A CB -0.396 18.524 19.000 -0.134 0.000 0.810 224 A HN 0.487 nan 8.150 nan 0.000 0.446 225 Q N -1.388 118.236 119.800 -0.295 0.000 2.119 225 Q HA -0.138 4.201 4.340 -0.002 0.000 0.201 225 Q C 1.739 177.626 176.000 -0.189 0.000 0.972 225 Q CA 1.341 57.003 55.803 -0.235 0.000 0.847 225 Q CB -0.271 28.314 28.738 -0.256 0.000 0.903 225 Q HN 0.701 nan 8.270 nan 0.000 0.433 226 F N 0.501 120.160 119.950 -0.484 0.000 2.126 226 F HA -0.144 4.382 4.527 -0.002 0.000 0.299 226 F C 2.263 177.694 175.800 -0.615 0.000 1.096 226 F CA 1.136 58.664 58.000 -0.786 0.000 1.255 226 F CB -0.638 37.400 39.000 -1.604 0.000 0.997 226 F HN -0.018 nan 8.300 nan 0.000 0.479 227 R N -0.298 120.030 120.500 -0.288 0.000 2.316 227 R HA -0.006 4.332 4.340 -0.002 0.000 0.202 227 R C 1.949 178.271 176.300 0.037 0.000 1.029 227 R CA 0.691 56.779 56.100 -0.021 0.000 1.018 227 R CB -0.143 30.165 30.300 0.012 0.000 0.888 227 R HN 0.061 nan 8.270 nan 0.000 0.471 228 S N 0.003 115.688 115.700 -0.025 0.000 2.496 228 S HA 0.127 4.596 4.470 -0.002 0.000 0.224 228 S C 0.531 175.135 174.600 0.006 0.000 0.996 228 S CA -0.065 58.128 58.200 -0.011 0.000 0.927 228 S CB 0.127 63.299 63.200 -0.047 0.000 0.774 228 S HN 0.189 nan 8.310 nan 0.000 0.524 229 L N 1.769 123.005 121.223 0.022 0.000 2.482 229 L HA 0.164 4.503 4.340 -0.002 0.000 0.273 229 L C -0.182 176.720 176.870 0.054 0.000 1.228 229 L CA 0.131 54.988 54.840 0.029 0.000 0.827 229 L CB 0.218 42.318 42.059 0.069 0.000 1.099 229 L HN 0.151 nan 8.230 nan 0.000 0.494 230 L N 1.011 122.250 121.223 0.026 0.000 2.329 230 L HA 0.282 4.620 4.340 -0.002 0.000 0.279 230 L C 0.921 177.797 176.870 0.010 0.000 1.014 230 L CA -0.310 54.542 54.840 0.021 0.000 0.814 230 L CB 1.811 43.872 42.059 0.003 0.000 1.257 230 L HN 0.596 nan 8.230 nan 0.000 0.424 231 S N 0.535 116.241 115.700 0.009 0.000 2.461 231 S HA -0.024 4.445 4.470 -0.002 0.000 0.228 231 S C 0.755 175.337 174.600 -0.029 0.000 1.005 231 S CA 0.212 58.403 58.200 -0.014 0.000 0.942 231 S CB -0.243 62.952 63.200 -0.009 0.000 0.776 231 S HN 0.800 nan 8.310 nan 0.000 0.514 232 N N 1.743 120.432 118.700 -0.018 0.000 2.445 232 N HA 0.204 4.943 4.740 -0.002 0.000 0.264 232 N C 0.112 175.606 175.510 -0.027 0.000 1.227 232 N CA -0.413 52.624 53.050 -0.022 0.000 0.963 232 N CB 0.763 39.242 38.487 -0.013 0.000 1.188 232 N HN 0.101 nan 8.380 nan 0.000 0.491 233 V N -2.063 117.835 119.914 -0.027 0.000 2.953 233 V HA 0.239 4.358 4.120 -0.002 0.000 0.304 233 V C 0.573 176.655 176.094 -0.021 0.000 1.073 233 V CA -0.857 61.427 62.300 -0.027 0.000 1.064 233 V CB 0.405 32.212 31.823 -0.027 0.000 1.047 233 V HN 0.843 nan 8.190 nan 0.000 0.478 234 E N 2.111 122.298 120.200 -0.021 0.000 2.502 234 E HA 0.351 4.699 4.350 -0.002 0.000 0.261 234 E C 1.221 177.812 176.600 -0.014 0.000 0.974 234 E CA 1.164 57.553 56.400 -0.018 0.000 0.936 234 E CB 0.225 29.914 29.700 -0.018 0.000 0.926 234 E HN 1.483 nan 8.360 nan 0.000 0.459 235 G N 3.956 112.749 108.800 -0.012 0.000 2.308 235 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.221 235 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.221 235 G C -0.016 174.879 174.900 -0.009 0.000 1.032 235 G CA 0.115 45.209 45.100 -0.010 0.000 0.623 235 G HN 0.629 nan 8.290 nan 0.000 0.506 236 D N 1.855 122.250 120.400 -0.010 0.000 2.371 236 D HA 0.362 5.001 4.640 -0.002 0.000 0.242 236 D C 0.995 177.292 176.300 -0.005 0.000 1.218 236 D CA -0.028 53.968 54.000 -0.008 0.000 0.945 236 D CB 0.242 41.036 40.800 -0.010 0.000 1.137 236 D HN 0.597 nan 8.370 nan 0.000 0.464 237 N N -0.504 118.195 118.700 -0.003 0.000 2.454 237 N HA 0.084 4.823 4.740 -0.002 0.000 0.254 237 N C -0.620 174.891 175.510 0.001 0.000 1.228 237 N CA -0.385 52.665 53.050 -0.000 0.000 0.900 237 N CB 0.533 39.021 38.487 0.002 0.000 1.089 237 N HN 0.289 nan 8.380 nan 0.000 0.449 238 A N 1.678 124.500 122.820 0.003 0.000 2.450 238 A HA 0.390 4.709 4.320 -0.002 0.000 0.255 238 A C -0.182 177.410 177.584 0.013 0.000 1.096 238 A CA -0.502 51.538 52.037 0.007 0.000 0.778 238 A CB 0.153 19.157 19.000 0.007 0.000 1.031 238 A HN 0.550 nan 8.150 nan 0.000 0.494 239 V N 6.273 126.196 119.914 0.015 0.000 2.445 239 V HA 0.279 4.397 4.120 -0.002 0.000 0.283 239 V C -2.464 173.651 176.094 0.035 0.000 1.014 239 V CA -1.374 60.940 62.300 0.023 0.000 0.852 239 V CB 1.497 33.330 31.823 0.015 0.000 1.021 239 V HN 0.813 nan 8.190 nan 0.000 0.435 240 P HA 0.165 nan 4.420 nan 0.000 0.269 240 P C -0.066 177.293 177.300 0.099 0.000 1.209 240 P CA -0.172 62.974 63.100 0.076 0.000 0.776 240 P CB 0.617 32.366 31.700 0.082 0.000 0.876 241 M N 2.856 122.548 119.600 0.154 0.000 3.237 241 M HA 0.015 4.494 4.480 -0.002 0.000 0.266 241 M C 1.437 177.952 176.300 0.358 0.000 1.456 241 M CA 0.207 55.640 55.300 0.221 0.000 1.593 241 M CB -0.370 32.441 32.600 0.353 0.000 1.129 241 M HN 0.437 nan 8.290 nan 0.000 0.547 242 Q N 2.189 122.107 119.800 0.197 0.000 2.137 242 Q HA -0.076 4.263 4.340 -0.002 0.000 0.198 242 Q C -0.581 175.656 176.000 0.395 0.000 0.960 242 Q CA 1.342 57.316 55.803 0.285 0.000 0.847 242 Q CB 0.367 29.245 28.738 0.234 0.000 0.915 242 Q HN 0.828 nan 8.270 nan 0.000 0.448 243 H N -2.693 116.431 119.070 0.090 0.000 3.037 243 H HA 0.383 4.938 4.556 -0.002 0.000 0.336 243 H C -1.324 173.675 175.328 -0.548 0.000 1.323 243 H CA -0.674 55.279 56.048 -0.159 0.000 1.159 243 H CB 0.279 30.031 29.762 -0.017 0.000 1.882 243 H HN 0.109 nan 8.280 nan 0.000 0.535 244 N N 0.218 118.476 118.700 -0.737 0.000 2.453 244 N HA 0.090 4.829 4.740 -0.002 0.000 0.267 244 N C -1.592 173.548 175.510 -0.617 0.000 1.482 244 N CA -0.642 51.592 53.050 -1.361 0.000 0.841 244 N CB -0.754 37.066 38.487 -1.113 0.000 1.408 244 N HN 0.802 nan 8.380 nan 0.000 0.490 245 N N -0.486 118.094 118.700 -0.200 0.000 2.399 245 N HA 0.295 5.034 4.740 -0.002 0.000 0.295 245 N C -0.546 175.086 175.510 0.204 0.000 1.048 245 N CA -0.865 52.234 53.050 0.082 0.000 0.886 245 N CB 1.834 40.372 38.487 0.085 0.000 1.185 245 N HN 0.148 nan 8.380 nan 0.000 0.487 246 R N 1.742 122.380 120.500 0.229 0.000 2.441 246 R HA 0.340 4.679 4.340 -0.002 0.000 0.284 246 R C -2.313 173.990 176.300 0.005 0.000 1.070 246 R CA -1.591 54.589 56.100 0.132 0.000 1.047 246 R CB 0.430 30.840 30.300 0.184 0.000 1.016 246 R HN 0.487 nan 8.270 nan 0.000 0.477 247 P HA -0.033 nan 4.420 nan 0.000 0.268 247 P C -0.609 176.638 177.300 -0.088 0.000 1.208 247 P CA 0.062 63.120 63.100 -0.069 0.000 0.777 247 P CB 0.489 32.136 31.700 -0.087 0.000 0.875 248 T N 0.352 114.847 114.554 -0.098 0.000 2.903 248 T HA 0.144 4.492 4.350 -0.002 0.000 0.314 248 T C -0.014 174.626 174.700 -0.101 0.000 1.078 248 T CA -0.552 61.473 62.100 -0.125 0.000 1.114 248 T CB 0.177 68.968 68.868 -0.128 0.000 0.987 248 T HN 0.252 nan 8.240 nan 0.000 0.548 249 Q N 1.227 120.964 119.800 -0.106 0.000 2.348 249 Q HA 0.441 4.780 4.340 -0.002 0.000 0.271 249 Q C -2.646 173.309 176.000 -0.074 0.000 1.067 249 Q CA -2.452 53.309 55.803 -0.071 0.000 0.839 249 Q CB 1.265 29.979 28.738 -0.041 0.000 1.354 249 Q HN 0.539 nan 8.270 nan 0.000 0.447 250 P HA -0.027 nan 4.420 nan 0.000 0.265 250 P C 0.627 177.898 177.300 -0.050 0.000 1.193 250 P CA -0.152 62.918 63.100 -0.050 0.000 0.765 250 P CB 0.534 32.215 31.700 -0.031 0.000 0.823 251 L N 3.454 124.636 121.223 -0.068 0.000 2.083 251 L HA -0.118 4.221 4.340 -0.002 0.000 0.209 251 L C 0.965 177.820 176.870 -0.025 0.000 1.083 251 L CA 1.469 56.268 54.840 -0.069 0.000 0.752 251 L CB -0.827 41.173 42.059 -0.098 0.000 0.899 251 L HN 0.435 nan 8.230 nan 0.000 0.433 252 K N -0.249 120.140 120.400 -0.018 0.000 3.077 252 K HA -0.247 4.071 4.320 -0.002 0.000 0.264 252 K C 0.971 177.576 176.600 0.008 0.000 1.008 252 K CA 0.429 56.716 56.287 -0.000 0.000 0.740 252 K CB -2.273 30.234 32.500 0.013 0.000 1.273 252 K HN 0.711 nan 8.250 nan 0.000 0.477 253 G N -0.312 108.488 108.800 0.000 0.000 2.213 253 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.236 253 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.236 253 G C 0.215 175.124 174.900 0.015 0.000 0.991 253 G CA 0.311 45.415 45.100 0.006 0.000 0.629 253 G HN 0.364 nan 8.290 nan 0.000 0.517 254 R N 0.652 121.165 120.500 0.022 0.000 2.738 254 R HA 0.471 4.810 4.340 -0.002 0.000 0.268 254 R C -0.150 176.165 176.300 0.024 0.000 1.062 254 R CA 0.851 56.979 56.100 0.046 0.000 1.158 254 R CB 0.310 30.657 30.300 0.080 0.000 1.046 254 R HN 0.168 nan 8.270 nan 0.000 0.493 255 T N 1.708 116.293 114.554 0.050 0.000 2.779 255 T HA 0.247 4.596 4.350 -0.002 0.000 0.280 255 T C -0.475 174.268 174.700 0.072 0.000 0.987 255 T CA -0.652 61.469 62.100 0.035 0.000 0.966 255 T CB 1.477 70.367 68.868 0.035 0.000 0.933 255 T HN 0.158 nan 8.240 nan 0.000 0.442 256 V N 5.390 125.320 119.914 0.027 0.000 2.408 256 V HA 0.334 4.453 4.120 -0.002 0.000 0.267 256 V C 0.621 176.763 176.094 0.080 0.000 1.047 256 V CA -0.580 61.760 62.300 0.067 0.000 0.937 256 V CB 0.164 31.949 31.823 -0.064 0.000 0.999 256 V HN 0.697 nan 8.190 nan 0.000 0.472 257 R N 3.101 123.682 120.500 0.135 0.000 2.486 257 R HA 0.801 5.140 4.340 -0.002 0.000 0.286 257 R C -0.169 176.185 176.300 0.089 0.000 0.999 257 R CA -0.376 55.770 56.100 0.076 0.000 0.993 257 R CB 1.614 31.939 30.300 0.041 0.000 1.084 257 R HN 0.777 nan 8.270 nan 0.000 0.487 258 A N 0.550 123.339 122.820 -0.050 0.000 2.337 258 A HA 0.308 4.627 4.320 -0.002 0.000 0.329 258 A C 0.584 177.939 177.584 -0.381 0.000 1.146 258 A CA -0.738 51.107 52.037 -0.320 0.000 0.800 258 A CB 1.370 19.982 19.000 -0.646 0.000 1.220 258 A HN 0.825 nan 8.150 nan 0.000 0.472 259 S N 0.428 115.774 115.700 -0.589 0.000 2.593 259 S HA 0.351 4.820 4.470 -0.002 0.000 0.217 259 S C 0.180 174.760 174.600 -0.034 0.000 0.966 259 S CA 0.392 58.331 58.200 -0.434 0.000 0.914 259 S CB -0.865 61.757 63.200 -0.963 0.000 0.776 259 S HN 1.171 nan 8.310 nan 0.000 0.523 260 F N 0.000 119.851 119.950 -0.165 0.000 2.286 260 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 260 F CA 0.000 57.820 58.000 -0.300 0.000 1.383 260 F CB 0.000 38.846 39.000 -0.257 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574