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 3int_1_B DATA FIRST_RESID 2 DATA SEQUENCE KSKKILIVGA GFSGAVIGRQ LAEKGHQVHI IDQRDHIGGN SYDARDSETN DATA SEQUENCE VMVHVYGPHI FHTDNETVWN YINKHAEMMP YVNRVKATVN GQVFSLPINL DATA SEQUENCE HTINQFFSKT CSPDEARALI AEKGDXXXXX XXXXEEQALR FIGKELYEAF DATA SEQUENCE FKGYTIKQWG MQPSELPASI LKRLPVRFNY DDNYFNHKFQ GMPKCGYTQM DATA SEQUENCE IKSILNHENI KVDLQREFIV DERTHYDHVF YSGPLDAFYG YQYGRLGYRT DATA SEQUENCE LDFKKFIYQG DYQGCAVMNY CSVDVPYTRI TEHKYFSPWE QHDGSVCYKE DATA SEQUENCE YSRACEENDI PYYPIRQMGE MALLEKYLSL AENETNITFV GRLGTYRYLD DATA SEQUENCE MDVTIAEALK TAEVYLNSLT DNQPMPVFTV SVG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.694 176.600 0.157 0.000 0.988 2 K CA 0.000 56.339 56.287 0.087 0.000 0.838 2 K CB 0.000 32.551 32.500 0.086 0.000 1.064 3 S N 2.179 117.965 115.700 0.143 0.000 2.545 3 S HA 0.399 4.869 4.470 0.000 0.000 0.275 3 S C -0.011 174.794 174.600 0.342 0.000 1.299 3 S CA -0.798 57.561 58.200 0.264 0.000 1.048 3 S CB 1.050 64.325 63.200 0.125 0.000 0.938 3 S HN 0.290 nan 8.310 nan 0.000 0.496 4 K N 1.958 122.672 120.400 0.524 0.000 2.098 4 K HA 0.369 4.689 4.320 0.000 0.000 0.258 4 K C -0.140 176.615 176.600 0.258 0.000 0.973 4 K CA -0.570 55.874 56.287 0.263 0.000 0.898 4 K CB 0.950 33.534 32.500 0.140 0.000 1.057 4 K HN 0.629 nan 8.250 nan 0.000 0.447 5 K N 2.396 122.930 120.400 0.222 0.000 2.312 5 K HA 0.286 4.606 4.320 0.000 0.000 0.287 5 K C -0.187 176.631 176.600 0.363 0.000 1.062 5 K CA -0.382 56.072 56.287 0.280 0.000 0.934 5 K CB 0.534 33.158 32.500 0.207 0.000 1.027 5 K HN 0.306 nan 8.250 nan 0.000 0.478 6 I N 4.622 125.390 120.570 0.330 0.000 2.406 6 I HA 0.228 4.398 4.170 0.000 0.000 0.290 6 I C -0.347 175.797 176.117 0.045 0.000 0.999 6 I CA -1.079 60.337 61.300 0.194 0.000 1.124 6 I CB 1.157 39.251 38.000 0.156 0.000 1.289 6 I HN 0.412 nan 8.210 nan 0.000 0.441 7 L N 7.985 129.023 121.223 -0.309 0.000 2.307 7 L HA 0.588 4.928 4.340 0.000 0.000 0.282 7 L C -0.589 176.144 176.870 -0.229 0.000 1.051 7 L CA 0.040 54.554 54.840 -0.543 0.000 0.804 7 L CB 0.924 42.349 42.059 -1.058 0.000 1.197 7 L HN 0.379 nan 8.230 nan 0.000 0.431 8 I N 5.641 126.100 120.570 -0.184 0.000 2.447 8 I HA 0.289 4.460 4.170 0.000 0.000 0.287 8 I C -0.875 175.126 176.117 -0.194 0.000 1.023 8 I CA -0.891 60.336 61.300 -0.122 0.000 1.083 8 I CB 1.998 39.951 38.000 -0.078 0.000 1.245 8 I HN 0.197 nan 8.210 nan 0.000 0.434 9 V N 5.718 125.489 119.914 -0.239 0.000 2.353 9 V HA 0.746 4.866 4.120 0.000 0.000 0.264 9 V C 0.566 176.469 176.094 -0.319 0.000 1.049 9 V CA -0.138 61.974 62.300 -0.314 0.000 0.896 9 V CB 0.303 31.814 31.823 -0.520 0.000 1.025 9 V HN 1.064 nan 8.190 nan 0.000 0.475 10 G N 4.061 112.714 108.800 -0.246 0.000 2.697 10 G HA2 0.377 4.337 3.960 0.000 0.000 0.684 10 G HA3 0.377 4.337 3.960 0.000 0.000 0.684 10 G C -0.343 174.450 174.900 -0.179 0.000 1.274 10 G CA -0.271 44.694 45.100 -0.224 0.000 0.806 10 G HN 1.328 nan 8.290 nan 0.000 0.644 11 A N 0.945 123.663 122.820 -0.169 0.000 2.749 11 A HA 0.804 5.124 4.320 0.000 0.000 0.299 11 A C 1.217 178.699 177.584 -0.169 0.000 1.105 11 A CA 1.122 53.070 52.037 -0.148 0.000 0.987 11 A CB -0.150 18.774 19.000 -0.128 0.000 1.180 11 A HN 2.096 nan 8.150 nan 0.000 0.528 12 G N -1.155 107.538 108.800 -0.178 0.000 2.574 12 G HA2 0.428 4.388 3.960 0.000 0.000 0.248 12 G HA3 0.428 4.388 3.960 0.000 0.000 0.248 12 G C 0.566 175.342 174.900 -0.206 0.000 1.422 12 G CA -0.457 44.509 45.100 -0.223 0.000 1.051 12 G HN 0.185 nan 8.290 nan 0.000 0.560 13 F N -0.029 119.889 119.950 -0.054 0.000 2.171 13 F HA -0.092 4.435 4.527 -0.000 0.000 0.300 13 F C 3.189 178.946 175.800 -0.071 0.000 1.090 13 F CA 1.559 59.535 58.000 -0.041 0.000 1.293 13 F CB 0.113 39.105 39.000 -0.013 0.000 1.013 13 F HN 0.217 nan 8.300 nan 0.000 0.486 14 S N -0.074 115.681 115.700 0.093 0.000 2.345 14 S HA -0.130 4.340 4.470 0.000 0.000 0.220 14 S C 2.425 176.986 174.600 -0.066 0.000 1.031 14 S CA 1.219 59.419 58.200 -0.001 0.000 0.996 14 S CB -1.088 62.102 63.200 -0.018 0.000 0.882 14 S HN 0.503 nan 8.310 nan 0.000 0.445 15 G N 1.405 110.155 108.800 -0.084 0.000 2.433 15 G HA2 -0.067 3.893 3.960 0.000 0.000 0.216 15 G HA3 -0.067 3.893 3.960 0.000 0.000 0.216 15 G C 1.584 176.420 174.900 -0.107 0.000 1.186 15 G CA 0.991 46.021 45.100 -0.117 0.000 0.779 15 G HN 0.574 nan 8.290 nan 0.000 0.543 16 A N -0.006 122.768 122.820 -0.077 0.000 1.858 16 A HA 0.083 4.403 4.320 0.000 0.000 0.216 16 A C 2.619 180.180 177.584 -0.039 0.000 1.190 16 A CA 1.980 53.980 52.037 -0.061 0.000 0.617 16 A CB -0.745 18.213 19.000 -0.070 0.000 0.827 16 A HN 0.271 nan 8.150 nan 0.000 0.443 17 V N 0.268 120.180 119.914 -0.003 0.000 2.358 17 V HA -0.236 3.884 4.120 0.000 0.000 0.246 17 V C 2.424 178.453 176.094 -0.108 0.000 1.047 17 V CA 1.878 64.166 62.300 -0.020 0.000 1.035 17 V CB -0.722 31.074 31.823 -0.047 0.000 0.658 17 V HN 0.553 nan 8.190 nan 0.000 0.452 18 I N 0.892 121.355 120.570 -0.179 0.000 2.208 18 I HA -0.186 3.984 4.170 0.000 0.000 0.245 18 I C 2.613 178.582 176.117 -0.247 0.000 1.097 18 I CA 1.779 62.896 61.300 -0.305 0.000 1.363 18 I CB -0.966 36.712 38.000 -0.536 0.000 1.051 18 I HN 0.408 nan 8.210 nan 0.000 0.413 19 G N 0.684 109.376 108.800 -0.179 0.000 2.418 19 G HA2 -0.312 3.648 3.960 0.000 0.000 0.217 19 G HA3 -0.312 3.648 3.960 0.000 0.000 0.217 19 G C 1.742 176.586 174.900 -0.094 0.000 1.158 19 G CA 0.898 45.926 45.100 -0.120 0.000 0.771 19 G HN 0.210 nan 8.290 nan 0.000 0.545 20 R N 0.100 120.558 120.500 -0.071 0.000 2.075 20 R HA 0.002 4.342 4.340 0.000 0.000 0.232 20 R C 2.660 178.925 176.300 -0.058 0.000 1.126 20 R CA 1.315 57.381 56.100 -0.056 0.000 0.963 20 R CB -0.495 29.814 30.300 0.014 0.000 0.858 20 R HN 0.239 nan 8.270 nan 0.000 0.435 21 Q N 0.377 120.156 119.800 -0.036 0.000 2.096 21 Q HA -0.131 4.209 4.340 0.000 0.000 0.204 21 Q C 2.188 178.188 176.000 -0.000 0.000 0.982 21 Q CA 1.783 57.578 55.803 -0.013 0.000 0.850 21 Q CB -0.277 28.439 28.738 -0.037 0.000 0.901 21 Q HN 0.424 nan 8.270 nan 0.000 0.422 22 L N -0.327 120.895 121.223 -0.001 0.000 2.095 22 L HA -0.002 4.338 4.340 0.000 0.000 0.204 22 L C 2.504 179.416 176.870 0.069 0.000 1.080 22 L CA 0.783 55.699 54.840 0.127 0.000 0.759 22 L CB -0.790 41.351 42.059 0.138 0.000 0.914 22 L HN 0.056 nan 8.230 nan 0.000 0.439 23 A N 0.345 123.119 122.820 -0.076 0.000 1.917 23 A HA -0.265 4.055 4.320 0.000 0.000 0.219 23 A C 2.200 179.556 177.584 -0.381 0.000 1.182 23 A CA 1.946 53.830 52.037 -0.254 0.000 0.633 23 A CB -0.542 18.183 19.000 -0.457 0.000 0.819 23 A HN 0.463 nan 8.150 nan 0.000 0.448 24 E N -0.603 119.412 120.200 -0.308 0.000 2.204 24 E HA -0.135 4.215 4.350 0.000 0.000 0.195 24 E C 1.078 177.663 176.600 -0.025 0.000 0.990 24 E CA 0.865 57.196 56.400 -0.115 0.000 0.821 24 E CB 0.020 29.718 29.700 -0.004 0.000 0.750 24 E HN 0.354 nan 8.360 nan 0.000 0.477 25 K N -0.642 119.732 120.400 -0.043 0.000 2.437 25 K HA 0.082 4.402 4.320 0.000 0.000 0.198 25 K C 0.824 177.279 176.600 -0.241 0.000 1.024 25 K CA 0.634 56.876 56.287 -0.076 0.000 1.148 25 K CB 1.183 33.682 32.500 -0.001 0.000 0.860 25 K HN 0.261 nan 8.250 nan 0.000 0.515 26 G N 1.497 110.183 108.800 -0.189 0.000 2.176 26 G HA2 -0.194 3.766 3.960 0.000 0.000 0.232 26 G HA3 -0.194 3.766 3.960 0.000 0.000 0.232 26 G C 0.027 174.779 174.900 -0.247 0.000 0.986 26 G CA -0.252 44.732 45.100 -0.193 0.000 0.643 26 G HN 0.382 nan 8.290 nan 0.000 0.522 27 H N -0.063 119.043 119.070 0.061 0.000 2.607 27 H HA 0.477 5.033 4.556 0.000 0.000 0.367 27 H C 0.557 175.934 175.328 0.082 0.000 1.181 27 H CA 0.415 56.517 56.048 0.090 0.000 1.402 27 H CB 1.195 31.037 29.762 0.133 0.000 1.474 27 H HN 0.302 nan 8.280 nan 0.000 0.596 28 Q N 1.876 121.819 119.800 0.239 0.000 2.421 28 Q HA 0.294 4.634 4.340 0.000 0.000 0.242 28 Q C -1.525 174.596 176.000 0.202 0.000 1.024 28 Q CA -0.522 55.388 55.803 0.178 0.000 0.891 28 Q CB 0.084 28.915 28.738 0.154 0.000 1.222 28 Q HN 0.355 nan 8.270 nan 0.000 0.483 29 V N 5.143 125.157 119.914 0.167 0.000 2.370 29 V HA 0.300 4.420 4.120 0.000 0.000 0.279 29 V C -0.366 175.850 176.094 0.204 0.000 1.029 29 V CA -0.688 61.707 62.300 0.158 0.000 0.870 29 V CB 1.138 33.012 31.823 0.085 0.000 0.984 29 V HN 0.791 nan 8.190 nan 0.000 0.451 30 H N 5.729 124.848 119.070 0.083 0.000 2.551 30 H HA 0.581 5.137 4.556 0.000 0.000 0.321 30 H C -1.072 174.247 175.328 -0.016 0.000 1.028 30 H CA -0.816 55.270 56.048 0.062 0.000 1.215 30 H CB 1.214 31.068 29.762 0.154 0.000 1.414 30 H HN 0.554 nan 8.280 nan 0.000 0.480 31 I N 7.710 128.223 120.570 -0.094 0.000 2.404 31 I HA 0.266 4.437 4.170 0.000 0.000 0.293 31 I C 0.160 176.110 176.117 -0.278 0.000 0.992 31 I CA -0.807 60.387 61.300 -0.177 0.000 1.149 31 I CB 1.647 39.594 38.000 -0.088 0.000 1.315 31 I HN 0.473 nan 8.210 nan 0.000 0.446 32 I N 2.115 122.515 120.570 -0.284 0.000 2.846 32 I HA 0.706 4.876 4.170 0.000 0.000 0.307 32 I C -1.320 174.696 176.117 -0.168 0.000 1.053 32 I CA -0.526 60.637 61.300 -0.228 0.000 1.050 32 I CB 2.618 40.483 38.000 -0.225 0.000 1.239 32 I HN 0.470 nan 8.210 nan 0.000 0.439 33 D N 2.683 122.999 120.400 -0.140 0.000 2.736 33 D HA 0.120 4.760 4.640 0.000 0.000 0.223 33 D C -0.178 176.042 176.300 -0.132 0.000 1.231 33 D CA -0.334 53.575 54.000 -0.150 0.000 0.818 33 D CB 2.497 43.195 40.800 -0.170 0.000 1.587 33 D HN 0.872 nan 8.370 nan 0.000 0.463 34 Q N 1.541 121.262 119.800 -0.132 0.000 2.389 34 Q HA 0.114 4.454 4.340 0.000 0.000 0.204 34 Q C 0.350 176.265 176.000 -0.142 0.000 0.944 34 Q CA 0.274 56.013 55.803 -0.106 0.000 0.908 34 Q CB 0.614 29.306 28.738 -0.077 0.000 1.002 34 Q HN 0.163 nan 8.270 nan 0.000 0.493 35 R N 1.682 122.054 120.500 -0.213 0.000 2.583 35 R HA 0.041 4.381 4.340 0.000 0.000 0.268 35 R C 0.129 176.214 176.300 -0.358 0.000 1.101 35 R CA 0.248 56.156 56.100 -0.320 0.000 1.180 35 R CB 0.422 30.441 30.300 -0.468 0.000 1.128 35 R HN 0.267 nan 8.270 nan 0.000 0.568 36 D N -0.317 119.824 120.400 -0.432 0.000 2.328 36 D HA -0.036 4.604 4.640 0.000 0.000 0.226 36 D C 0.067 176.209 176.300 -0.264 0.000 1.066 36 D CA 0.444 54.284 54.000 -0.268 0.000 0.861 36 D CB -0.080 40.651 40.800 -0.116 0.000 0.912 36 D HN 0.559 nan 8.370 nan 0.000 0.521 37 H N -1.684 117.260 119.070 -0.210 0.000 2.960 37 H HA 0.415 4.971 4.556 0.000 0.000 0.323 37 H C -0.080 175.071 175.328 -0.296 0.000 1.326 37 H CA -1.255 54.620 56.048 -0.287 0.000 1.124 37 H CB 0.811 30.240 29.762 -0.556 0.000 1.853 37 H HN -0.014 nan 8.280 nan 0.000 0.536 38 I N -2.391 118.176 120.570 -0.004 0.000 3.110 38 I HA 0.581 4.751 4.170 0.000 0.000 0.314 38 I C 1.162 177.297 176.117 0.030 0.000 1.020 38 I CA 0.098 61.387 61.300 -0.018 0.000 1.169 38 I CB 0.979 38.977 38.000 -0.004 0.000 1.437 38 I HN 0.976 nan 8.210 nan 0.000 0.595 39 G N 0.816 109.585 108.800 -0.051 0.000 2.179 39 G HA2 0.025 3.985 3.960 0.000 0.000 0.220 39 G HA3 0.025 3.985 3.960 0.000 0.000 0.220 39 G C 0.848 175.665 174.900 -0.137 0.000 0.990 39 G CA 0.084 45.132 45.100 -0.086 0.000 0.646 39 G HN 2.024 nan 8.290 nan 0.000 0.517 40 G N 0.764 109.475 108.800 -0.147 0.000 2.602 40 G HA2 -0.347 3.613 3.960 0.000 0.000 0.306 40 G HA3 -0.347 3.613 3.960 0.000 0.000 0.306 40 G C 0.706 175.428 174.900 -0.296 0.000 1.301 40 G CA 0.990 45.953 45.100 -0.228 0.000 0.974 40 G HN 1.156 nan 8.290 nan 0.000 0.547 41 N N 0.855 119.349 118.700 -0.344 0.000 2.521 41 N HA 0.140 4.880 4.740 0.000 0.000 0.188 41 N C 2.100 177.470 175.510 -0.234 0.000 1.146 41 N CA 1.143 53.989 53.050 -0.340 0.000 0.893 41 N CB 0.159 38.551 38.487 -0.159 0.000 0.975 41 N HN 0.354 nan 8.380 nan 0.000 0.451 42 S N -0.439 115.096 115.700 -0.276 0.000 2.527 42 S HA -0.013 4.457 4.470 0.000 0.000 0.222 42 S C 0.341 174.859 174.600 -0.138 0.000 0.985 42 S CA -0.370 57.556 58.200 -0.457 0.000 0.921 42 S CB -0.213 62.815 63.200 -0.287 0.000 0.772 42 S HN 0.455 nan 8.310 nan 0.000 0.529 43 Y N 4.451 124.710 120.300 -0.068 0.000 2.712 43 Y HA 0.197 4.747 4.550 0.000 0.000 0.333 43 Y C -0.141 175.760 175.900 0.001 0.000 1.225 43 Y CA -0.594 57.507 58.100 0.001 0.000 1.499 43 Y CB 0.127 38.624 38.460 0.062 0.000 1.288 43 Y HN 0.205 nan 8.280 nan 0.000 0.575 44 D N 3.528 123.496 120.400 -0.720 0.000 2.523 44 D HA 0.789 5.429 4.640 0.000 0.000 0.236 44 D C -1.675 174.031 176.300 -0.991 0.000 1.094 44 D CA -0.805 52.728 54.000 -0.779 0.000 0.942 44 D CB 1.652 42.108 40.800 -0.574 0.000 1.447 44 D HN 0.708 nan 8.370 nan 0.000 0.479 45 A N 0.239 122.641 122.820 -0.696 0.000 2.566 45 A HA 0.565 4.885 4.320 0.000 0.000 0.297 45 A C -0.775 176.612 177.584 -0.330 0.000 1.059 45 A CA -1.048 50.700 52.037 -0.481 0.000 0.691 45 A CB 1.329 20.072 19.000 -0.429 0.000 1.282 45 A HN 0.434 nan 8.150 nan 0.000 0.401 46 R N 1.663 122.022 120.500 -0.236 0.000 2.473 46 R HA 0.033 4.373 4.340 0.000 0.000 0.315 46 R C -0.483 175.711 176.300 -0.176 0.000 0.972 46 R CA 0.039 56.022 56.100 -0.196 0.000 1.047 46 R CB 0.059 30.279 30.300 -0.133 0.000 0.932 46 R HN 0.825 nan 8.270 nan 0.000 0.411 47 D N 1.524 121.805 120.400 -0.200 0.000 2.472 47 D HA -0.065 4.575 4.640 0.000 0.000 0.237 47 D C 1.006 177.235 176.300 -0.117 0.000 1.141 47 D CA 0.298 54.206 54.000 -0.153 0.000 0.875 47 D CB 0.980 41.679 40.800 -0.168 0.000 1.192 47 D HN 0.455 nan 8.370 nan 0.000 0.450 48 S N 2.387 118.041 115.700 -0.078 0.000 2.395 48 S HA -0.154 4.316 4.470 0.000 0.000 0.225 48 S C 1.728 176.298 174.600 -0.050 0.000 1.027 48 S CA 0.651 58.818 58.200 -0.055 0.000 0.965 48 S CB -0.348 62.832 63.200 -0.034 0.000 0.812 48 S HN 0.711 nan 8.310 nan 0.000 0.482 49 E N 1.463 121.633 120.200 -0.049 0.000 2.031 49 E HA -0.171 4.179 4.350 0.000 0.000 0.193 49 E C 2.086 178.658 176.600 -0.047 0.000 0.994 49 E CA 1.856 58.234 56.400 -0.037 0.000 0.800 49 E CB -0.181 29.503 29.700 -0.026 0.000 0.752 49 E HN 0.793 nan 8.360 nan 0.000 0.447 50 T N -2.884 111.621 114.554 -0.082 0.000 3.015 50 T HA 0.064 4.414 4.350 0.000 0.000 0.250 50 T C 0.859 175.443 174.700 -0.194 0.000 1.057 50 T CA 0.638 62.673 62.100 -0.109 0.000 1.066 50 T CB 0.071 68.857 68.868 -0.137 0.000 0.959 50 T HN 0.303 nan 8.240 nan 0.000 0.488 51 N N -0.256 118.321 118.700 -0.206 0.000 2.901 51 N HA -0.140 4.600 4.740 0.000 0.000 0.248 51 N C -0.795 174.426 175.510 -0.483 0.000 1.044 51 N CA 0.623 53.536 53.050 -0.227 0.000 0.847 51 N CB -1.941 36.507 38.487 -0.066 0.000 1.127 51 N HN 0.412 nan 8.380 nan 0.000 0.562 52 V N 1.495 121.070 119.914 -0.564 0.000 2.488 52 V HA 0.240 4.360 4.120 0.000 0.000 0.277 52 V C 1.117 177.017 176.094 -0.324 0.000 1.046 52 V CA -0.256 61.704 62.300 -0.568 0.000 0.986 52 V CB 1.112 32.685 31.823 -0.416 0.000 0.989 52 V HN 0.345 nan 8.190 nan 0.000 0.475 53 M N 7.404 126.859 119.600 -0.241 0.000 2.390 53 M HA 0.142 4.622 4.480 0.000 0.000 0.353 53 M C -0.594 175.528 176.300 -0.298 0.000 1.623 53 M CA 0.831 55.983 55.300 -0.247 0.000 1.065 53 M CB 0.138 32.634 32.600 -0.173 0.000 2.025 53 M HN 0.391 nan 8.290 nan 0.000 0.461 54 V N 6.475 126.132 119.914 -0.428 0.000 2.472 54 V HA 0.289 4.409 4.120 0.000 0.000 0.290 54 V C 0.011 175.768 176.094 -0.562 0.000 1.037 54 V CA -0.740 61.229 62.300 -0.552 0.000 0.908 54 V CB 1.513 32.947 31.823 -0.649 0.000 0.985 54 V HN 0.630 nan 8.190 nan 0.000 0.454 55 H N 4.158 123.184 119.070 -0.074 0.000 2.818 55 H HA 0.188 4.744 4.556 -0.000 0.000 0.269 55 H C 0.957 176.243 175.328 -0.071 0.000 1.277 55 H CA -0.235 55.805 56.048 -0.013 0.000 1.290 55 H CB 1.299 31.094 29.762 0.056 0.000 1.479 55 H HN 0.459 nan 8.280 nan 0.000 0.507 56 V N 2.598 122.430 119.914 -0.136 0.000 2.469 56 V HA -0.274 3.846 4.120 0.000 0.000 0.251 56 V C 0.771 176.713 176.094 -0.254 0.000 1.064 56 V CA 1.818 63.984 62.300 -0.225 0.000 1.066 56 V CB -0.504 31.116 31.823 -0.338 0.000 0.667 56 V HN 0.671 nan 8.190 nan 0.000 0.461 57 Y N -0.125 120.328 120.300 0.256 0.000 2.751 57 Y HA 0.584 5.134 4.550 0.000 0.000 0.289 57 Y C 0.936 177.158 175.900 0.536 0.000 1.110 57 Y CA 0.223 58.609 58.100 0.477 0.000 1.251 57 Y CB 0.517 39.266 38.460 0.482 0.000 1.178 57 Y HN 0.269 nan 8.280 nan 0.000 0.540 58 G N 1.068 110.065 108.800 0.327 0.000 2.587 58 G HA2 -0.118 3.842 3.960 0.000 0.000 0.686 58 G HA3 -0.118 3.842 3.960 0.000 0.000 0.686 58 G C -3.082 172.014 174.900 0.326 0.000 1.236 58 G CA -1.573 43.722 45.100 0.325 0.000 0.820 58 G HN -0.069 nan 8.290 nan 0.000 0.645 59 P HA 0.125 nan 4.420 nan 0.000 0.261 59 P C -0.589 176.592 177.300 -0.198 0.000 1.183 59 P CA 0.698 63.678 63.100 -0.199 0.000 0.761 59 P CB 0.189 31.917 31.700 0.048 0.000 0.785 60 H N 2.963 121.737 119.070 -0.493 0.000 2.762 60 H HA 0.477 5.033 4.556 -0.000 0.000 0.310 60 H C -0.188 175.038 175.328 -0.170 0.000 1.004 60 H CA -0.393 55.513 56.048 -0.237 0.000 1.267 60 H CB 0.383 30.007 29.762 -0.231 0.000 1.437 60 H HN 0.250 nan 8.280 nan 0.000 0.498 61 I N 3.512 124.130 120.570 0.080 0.000 2.362 61 I HA 0.147 4.317 4.170 0.000 0.000 0.289 61 I C -0.425 175.822 176.117 0.218 0.000 0.994 61 I CA -0.473 60.986 61.300 0.265 0.000 1.158 61 I CB 0.791 39.089 38.000 0.497 0.000 1.315 61 I HN 0.433 nan 8.210 nan 0.000 0.451 62 F N 7.112 127.195 119.950 0.221 0.000 2.438 62 F HA 0.443 4.970 4.527 -0.000 0.000 0.356 62 F C 0.066 175.900 175.800 0.055 0.000 1.099 62 F CA 0.261 58.304 58.000 0.072 0.000 1.185 62 F CB 0.143 39.302 39.000 0.265 0.000 1.115 62 F HN 0.629 nan 8.300 nan 0.000 0.526 63 H N 1.459 120.255 119.070 -0.457 0.000 3.038 63 H HA 0.657 5.213 4.556 0.000 0.000 0.362 63 H C -1.062 173.937 175.328 -0.548 0.000 1.167 63 H CA -1.105 54.710 56.048 -0.388 0.000 1.197 63 H CB 1.774 31.032 29.762 -0.839 0.000 1.840 63 H HN 0.499 nan 8.280 nan 0.000 0.540 64 T N 0.751 115.291 114.554 -0.024 0.000 2.893 64 T HA 0.171 4.521 4.350 0.000 0.000 0.337 64 T C -0.856 174.106 174.700 0.437 0.000 1.587 64 T CA -0.602 61.583 62.100 0.142 0.000 1.066 64 T CB 1.362 70.359 68.868 0.216 0.000 1.414 64 T HN 0.744 nan 8.240 nan 0.000 0.488 65 D N 1.579 122.248 120.400 0.449 0.000 2.360 65 D HA 0.111 4.751 4.640 0.000 0.000 0.210 65 D C 0.351 176.855 176.300 0.341 0.000 1.047 65 D CA 0.094 54.283 54.000 0.316 0.000 0.854 65 D CB 0.307 41.206 40.800 0.166 0.000 0.936 65 D HN 0.377 nan 8.370 nan 0.000 0.514 66 N N 1.820 120.709 118.700 0.316 0.000 2.439 66 N HA -0.039 4.702 4.740 0.000 0.000 0.243 66 N C 0.865 176.518 175.510 0.239 0.000 1.088 66 N CA 0.134 53.326 53.050 0.237 0.000 0.940 66 N CB 1.085 39.672 38.487 0.166 0.000 1.180 66 N HN 0.020 nan 8.380 nan 0.000 0.505 67 E N 1.927 122.270 120.200 0.239 0.000 2.106 67 E HA -0.128 4.222 4.350 0.000 0.000 0.192 67 E C 0.660 177.318 176.600 0.098 0.000 0.984 67 E CA 1.112 57.595 56.400 0.139 0.000 0.806 67 E CB 0.360 30.196 29.700 0.227 0.000 0.750 67 E HN 0.601 nan 8.360 nan 0.000 0.458 68 T N 0.226 114.847 114.554 0.113 0.000 2.759 68 T HA -0.147 4.203 4.350 0.000 0.000 0.269 68 T C 1.825 176.600 174.700 0.124 0.000 1.042 68 T CA 1.270 63.430 62.100 0.100 0.000 1.140 68 T CB -0.085 68.830 68.868 0.079 0.000 0.864 68 T HN 0.031 nan 8.240 nan 0.000 0.455 69 V N 0.223 120.221 119.914 0.140 0.000 2.407 69 V HA -0.073 4.047 4.120 0.000 0.000 0.245 69 V C 2.024 178.230 176.094 0.185 0.000 1.041 69 V CA 1.034 63.434 62.300 0.167 0.000 1.040 69 V CB -0.599 31.334 31.823 0.185 0.000 0.671 69 V HN 0.666 nan 8.190 nan 0.000 0.455 70 W N 1.396 122.653 121.300 -0.073 0.000 2.318 70 W HA -0.246 4.414 4.660 -0.000 0.000 0.313 70 W C 2.285 178.673 176.519 -0.218 0.000 1.221 70 W CA 2.126 59.320 57.345 -0.252 0.000 1.266 70 W CB -0.305 28.738 29.460 -0.696 0.000 1.150 70 W HN 0.347 nan 8.180 nan 0.000 0.496 71 N N -0.181 118.478 118.700 -0.069 0.000 2.142 71 N HA -0.223 4.517 4.740 0.000 0.000 0.186 71 N C 1.452 176.869 175.510 -0.155 0.000 1.023 71 N CA 1.732 54.703 53.050 -0.132 0.000 0.852 71 N CB -1.374 37.102 38.487 -0.018 0.000 0.998 71 N HN 0.309 nan 8.380 nan 0.000 0.424 72 Y N 2.302 122.523 120.300 -0.130 0.000 2.128 72 Y HA -0.183 4.367 4.550 0.000 0.000 0.284 72 Y C 2.266 178.112 175.900 -0.090 0.000 1.154 72 Y CA 1.733 59.790 58.100 -0.071 0.000 1.149 72 Y CB -0.366 38.087 38.460 -0.012 0.000 0.976 72 Y HN 0.103 nan 8.280 nan 0.000 0.505 73 I N -1.652 118.837 120.570 -0.135 0.000 2.394 73 I HA -0.242 3.928 4.170 0.000 0.000 0.251 73 I C 1.803 177.660 176.117 -0.434 0.000 1.136 73 I CA 1.773 62.897 61.300 -0.293 0.000 1.425 73 I CB -0.713 36.994 38.000 -0.487 0.000 1.079 73 I HN 0.168 nan 8.210 nan 0.000 0.425 74 N N 2.019 120.375 118.700 -0.572 0.000 2.443 74 N HA -0.119 4.621 4.740 0.000 0.000 0.184 74 N C 1.338 176.602 175.510 -0.409 0.000 1.037 74 N CA 1.012 53.744 53.050 -0.529 0.000 0.896 74 N CB -0.127 38.010 38.487 -0.583 0.000 0.959 74 N HN 0.594 nan 8.380 nan 0.000 0.442 75 K N -0.336 119.787 120.400 -0.463 0.000 2.487 75 K HA 0.031 4.351 4.320 0.000 0.000 0.192 75 K C 0.477 176.622 176.600 -0.758 0.000 1.027 75 K CA 0.555 56.492 56.287 -0.583 0.000 1.054 75 K CB 0.271 32.352 32.500 -0.699 0.000 0.824 75 K HN 0.282 nan 8.250 nan 0.000 0.510 76 H N -1.515 117.379 119.070 -0.294 0.000 3.398 76 H HA 0.392 4.948 4.556 0.000 0.000 0.260 76 H C -0.274 174.945 175.328 -0.182 0.000 1.189 76 H CA 0.144 56.059 56.048 -0.221 0.000 1.145 76 H CB 1.360 30.990 29.762 -0.220 0.000 1.599 76 H HN 0.118 nan 8.280 nan 0.000 0.615 77 A N 0.584 123.308 122.820 -0.159 0.000 2.566 77 A HA 0.356 4.676 4.320 0.000 0.000 0.290 77 A C -1.424 176.020 177.584 -0.234 0.000 1.071 77 A CA -0.755 51.176 52.037 -0.176 0.000 0.658 77 A CB 1.686 20.573 19.000 -0.187 0.000 1.285 77 A HN 0.119 nan 8.150 nan 0.000 0.427 78 E N 1.498 121.564 120.200 -0.224 0.000 2.073 78 E HA 0.461 4.811 4.350 0.000 0.000 0.269 78 E C -0.728 175.699 176.600 -0.288 0.000 0.917 78 E CA -0.682 55.572 56.400 -0.242 0.000 0.757 78 E CB 0.448 30.024 29.700 -0.207 0.000 1.111 78 E HN 0.550 nan 8.360 nan 0.000 0.410 79 M N 4.284 123.699 119.600 -0.309 0.000 2.217 79 M HA 0.211 4.691 4.480 0.000 0.000 0.352 79 M C -0.311 175.890 176.300 -0.164 0.000 1.376 79 M CA 0.198 55.338 55.300 -0.267 0.000 1.107 79 M CB 0.542 32.892 32.600 -0.416 0.000 1.723 79 M HN 0.526 nan 8.290 nan 0.000 0.461 80 M N 5.134 124.613 119.600 -0.203 0.000 2.336 80 M HA 0.460 4.940 4.480 0.000 0.000 0.342 80 M C -2.183 174.165 176.300 0.080 0.000 1.128 80 M CA -2.561 52.592 55.300 -0.245 0.000 1.016 80 M CB 1.052 33.155 32.600 -0.829 0.000 1.665 80 M HN 0.200 nan 8.290 nan 0.000 0.445 81 P HA 0.184 nan 4.420 nan 0.000 0.268 81 P C -1.552 175.985 177.300 0.394 0.000 1.205 81 P CA 0.307 63.569 63.100 0.270 0.000 0.771 81 P CB 0.295 32.110 31.700 0.193 0.000 0.858 82 Y N 1.999 122.467 120.300 0.280 0.000 2.521 82 Y HA 0.505 5.056 4.550 0.000 0.000 0.332 82 Y C -1.817 174.262 175.900 0.299 0.000 1.121 82 Y CA -0.813 57.477 58.100 0.318 0.000 1.037 82 Y CB 1.501 40.204 38.460 0.406 0.000 1.330 82 Y HN 0.090 nan 8.280 nan 0.000 0.452 83 V N 5.170 124.859 119.914 -0.375 0.000 2.531 83 V HA 0.299 4.419 4.120 0.000 0.000 0.301 83 V C -0.767 175.159 176.094 -0.279 0.000 1.034 83 V CA -1.005 61.223 62.300 -0.119 0.000 0.865 83 V CB 1.702 33.504 31.823 -0.035 0.000 0.995 83 V HN 0.753 nan 8.190 nan 0.000 0.424 84 N N 4.602 123.405 118.700 0.172 0.000 2.420 84 N HA 0.275 5.015 4.740 0.000 0.000 0.262 84 N C -0.371 175.147 175.510 0.014 0.000 1.144 84 N CA 0.100 53.289 53.050 0.231 0.000 0.952 84 N CB 0.339 39.090 38.487 0.441 0.000 1.081 84 N HN 0.556 nan 8.380 nan 0.000 0.480 85 R N 2.802 123.268 120.500 -0.058 0.000 2.422 85 R HA 0.375 4.715 4.340 0.000 0.000 0.307 85 R C -1.053 175.162 176.300 -0.141 0.000 1.004 85 R CA -0.786 55.260 56.100 -0.090 0.000 0.882 85 R CB 1.259 31.509 30.300 -0.084 0.000 1.164 85 R HN 0.221 nan 8.270 nan 0.000 0.489 86 V N 3.861 123.653 119.914 -0.203 0.000 2.539 86 V HA 0.348 4.468 4.120 0.000 0.000 0.292 86 V C 0.168 176.162 176.094 -0.166 0.000 1.045 86 V CA -0.658 61.485 62.300 -0.261 0.000 0.945 86 V CB 1.579 33.083 31.823 -0.532 0.000 0.993 86 V HN 0.494 nan 8.190 nan 0.000 0.464 87 K N 2.598 122.905 120.400 -0.156 0.000 2.221 87 K HA 0.898 5.218 4.320 0.000 0.000 0.243 87 K C -0.540 175.988 176.600 -0.120 0.000 0.968 87 K CA -0.575 55.642 56.287 -0.117 0.000 0.846 87 K CB 2.316 34.737 32.500 -0.131 0.000 1.141 87 K HN 0.784 nan 8.250 nan 0.000 0.434 88 A N 0.893 123.681 122.820 -0.053 0.000 2.422 88 A HA 0.574 4.894 4.320 0.000 0.000 0.302 88 A C -0.932 176.646 177.584 -0.010 0.000 1.041 88 A CA -0.603 51.398 52.037 -0.060 0.000 0.708 88 A CB 1.182 20.195 19.000 0.021 0.000 1.257 88 A HN 0.490 nan 8.150 nan 0.000 0.414 89 T N 1.500 115.927 114.554 -0.211 0.000 2.758 89 T HA 0.609 4.959 4.350 0.000 0.000 0.285 89 T C -0.893 173.773 174.700 -0.056 0.000 0.981 89 T CA -0.367 61.637 62.100 -0.159 0.000 0.965 89 T CB 0.985 69.638 68.868 -0.360 0.000 0.927 89 T HN 1.135 nan 8.240 nan 0.000 0.448 90 V N 4.565 124.507 119.914 0.046 0.000 2.950 90 V HA 0.339 4.459 4.120 0.000 0.000 0.295 90 V C -1.153 174.963 176.094 0.036 0.000 1.297 90 V CA -0.892 61.397 62.300 -0.019 0.000 0.962 90 V CB 1.907 33.591 31.823 -0.232 0.000 1.081 90 V HN 0.935 nan 8.190 nan 0.000 0.432 91 N N 3.952 122.644 118.700 -0.014 0.000 2.740 91 N HA -0.176 4.564 4.740 0.000 0.000 0.248 91 N C 0.856 176.362 175.510 -0.006 0.000 1.062 91 N CA 1.975 55.016 53.050 -0.016 0.000 0.704 91 N CB -1.164 37.303 38.487 -0.034 0.000 0.968 91 N HN 2.004 nan 8.380 nan 0.000 0.547 92 G N -0.706 108.091 108.800 -0.005 0.000 2.221 92 G HA2 -0.312 3.648 3.960 0.000 0.000 0.265 92 G HA3 -0.312 3.648 3.960 0.000 0.000 0.265 92 G C -0.194 174.666 174.900 -0.066 0.000 1.041 92 G CA 0.893 45.977 45.100 -0.027 0.000 0.807 92 G HN 0.633 nan 8.290 nan 0.000 0.502 93 Q N -1.933 117.819 119.800 -0.081 0.000 2.462 93 Q HA 0.651 4.991 4.340 0.000 0.000 0.285 93 Q C -0.776 175.052 176.000 -0.286 0.000 1.035 93 Q CA -1.026 54.630 55.803 -0.245 0.000 0.799 93 Q CB 2.944 31.451 28.738 -0.385 0.000 1.452 93 Q HN 0.238 nan 8.270 nan 0.000 0.404 94 V N 1.595 121.252 119.914 -0.428 0.000 2.513 94 V HA 0.627 4.747 4.120 0.000 0.000 0.299 94 V C -1.054 174.738 176.094 -0.504 0.000 1.035 94 V CA -0.477 61.637 62.300 -0.310 0.000 0.889 94 V CB 0.986 32.686 31.823 -0.205 0.000 0.988 94 V HN 0.566 nan 8.190 nan 0.000 0.440 95 F N 1.145 121.062 119.950 -0.055 0.000 2.603 95 F HA 0.603 5.131 4.527 0.000 0.000 0.317 95 F C 0.485 176.227 175.800 -0.097 0.000 1.066 95 F CA -0.659 57.308 58.000 -0.055 0.000 0.941 95 F CB 2.294 41.348 39.000 0.089 0.000 1.291 95 F HN 0.495 nan 8.300 nan 0.000 0.472 96 S N 2.181 117.935 115.700 0.090 0.000 2.554 96 S HA 0.804 5.274 4.470 0.000 0.000 0.278 96 S C -0.886 173.685 174.600 -0.047 0.000 1.242 96 S CA -0.644 57.568 58.200 0.019 0.000 1.051 96 S CB 0.921 64.152 63.200 0.051 0.000 0.986 96 S HN 0.575 nan 8.310 nan 0.000 0.502 97 L N 2.270 123.452 121.223 -0.067 0.000 2.303 97 L HA 0.628 4.968 4.340 0.000 0.000 0.266 97 L C -2.144 174.737 176.870 0.017 0.000 1.011 97 L CA -2.923 51.868 54.840 -0.082 0.000 0.818 97 L CB 2.175 44.195 42.059 -0.065 0.000 1.326 97 L HN 0.509 nan 8.230 nan 0.000 0.435 98 P HA 0.081 nan 4.420 nan 0.000 0.273 98 P C -0.329 176.863 177.300 -0.179 0.000 1.250 98 P CA -0.248 62.810 63.100 -0.070 0.000 0.793 98 P CB 0.634 32.242 31.700 -0.154 0.000 1.011 99 I N 1.744 122.162 120.570 -0.253 0.000 2.792 99 I HA -0.131 4.039 4.170 0.000 0.000 0.284 99 I C 1.222 177.146 176.117 -0.322 0.000 1.166 99 I CA 0.782 61.862 61.300 -0.365 0.000 1.375 99 I CB -1.023 36.744 38.000 -0.388 0.000 1.421 99 I HN 0.484 nan 8.210 nan 0.000 0.544 100 N N 4.900 123.437 118.700 -0.271 0.000 3.100 100 N HA 0.295 5.035 4.740 0.000 0.000 0.344 100 N C 0.375 175.739 175.510 -0.243 0.000 1.413 100 N CA -0.890 52.010 53.050 -0.251 0.000 0.752 100 N CB 0.405 38.808 38.487 -0.139 0.000 1.519 100 N HN 0.223 nan 8.380 nan 0.000 0.620 101 L N -0.678 120.363 121.223 -0.303 0.000 2.291 101 L HA 0.086 4.426 4.340 0.000 0.000 0.214 101 L C 1.888 178.684 176.870 -0.124 0.000 1.120 101 L CA 1.641 56.261 54.840 -0.366 0.000 0.799 101 L CB -1.197 40.419 42.059 -0.740 0.000 0.925 101 L HN 0.794 nan 8.230 nan 0.000 0.446 102 H N -1.368 117.670 119.070 -0.053 0.000 2.326 102 H HA -0.139 4.417 4.556 0.000 0.000 0.301 102 H C 1.697 177.119 175.328 0.157 0.000 1.081 102 H CA 1.519 57.712 56.048 0.242 0.000 1.334 102 H CB 0.401 30.352 29.762 0.314 0.000 1.385 102 H HN 0.377 nan 8.280 nan 0.000 0.504 103 T N 1.043 115.644 114.554 0.078 0.000 2.635 103 T HA -0.190 4.160 4.350 0.000 0.000 0.267 103 T C 2.102 176.829 174.700 0.044 0.000 1.040 103 T CA 1.636 63.737 62.100 0.003 0.000 1.156 103 T CB -0.359 68.328 68.868 -0.302 0.000 0.863 103 T HN 0.241 nan 8.240 nan 0.000 0.430 104 I N 1.538 122.116 120.570 0.014 0.000 2.127 104 I HA -0.196 3.974 4.170 0.000 0.000 0.241 104 I C 2.597 178.906 176.117 0.319 0.000 1.075 104 I CA 1.120 62.517 61.300 0.161 0.000 1.334 104 I CB -0.378 37.719 38.000 0.161 0.000 1.040 104 I HN 0.159 nan 8.210 nan 0.000 0.405 105 N N 0.194 119.056 118.700 0.269 0.000 2.166 105 N HA -0.236 4.504 4.740 0.000 0.000 0.186 105 N C 1.803 177.477 175.510 0.273 0.000 1.019 105 N CA 1.229 54.457 53.050 0.298 0.000 0.856 105 N CB -0.265 38.409 38.487 0.311 0.000 0.993 105 N HN 0.506 nan 8.380 nan 0.000 0.426 106 Q N -0.422 119.520 119.800 0.237 0.000 2.049 106 Q HA -0.091 4.249 4.340 0.000 0.000 0.198 106 Q C 1.990 178.141 176.000 0.252 0.000 0.971 106 Q CA 0.806 56.708 55.803 0.165 0.000 0.833 106 Q CB -0.226 28.497 28.738 -0.025 0.000 0.896 106 Q HN 0.269 nan 8.270 nan 0.000 0.434 107 F N 0.198 120.277 119.950 0.214 0.000 2.126 107 F HA -0.198 4.329 4.527 -0.000 0.000 0.299 107 F C 1.143 176.836 175.800 -0.179 0.000 1.096 107 F CA 1.624 59.646 58.000 0.036 0.000 1.255 107 F CB -0.071 38.744 39.000 -0.308 0.000 0.997 107 F HN 0.091 nan 8.300 nan 0.000 0.479 108 F N -0.203 119.919 119.950 0.287 0.000 2.727 108 F HA 0.209 4.736 4.527 -0.000 0.000 0.302 108 F C 1.145 176.994 175.800 0.082 0.000 1.097 108 F CA 0.332 58.418 58.000 0.143 0.000 1.330 108 F CB -0.322 38.803 39.000 0.210 0.000 1.084 108 F HN -0.231 nan 8.300 nan 0.000 0.578 109 S N 0.811 116.639 115.700 0.215 0.000 3.706 109 S HA -0.157 4.313 4.470 0.000 0.000 0.363 109 S C -0.171 174.529 174.600 0.167 0.000 0.999 109 S CA 0.313 58.602 58.200 0.147 0.000 1.143 109 S CB -1.372 61.881 63.200 0.089 0.000 0.902 109 S HN 0.230 nan 8.310 nan 0.000 0.476 110 K N 0.794 121.320 120.400 0.210 0.000 2.306 110 K HA 0.673 4.993 4.320 0.000 0.000 0.236 110 K C 0.861 177.562 176.600 0.169 0.000 1.013 110 K CA -0.549 55.846 56.287 0.180 0.000 0.857 110 K CB 1.251 33.875 32.500 0.207 0.000 1.214 110 K HN 0.315 nan 8.250 nan 0.000 0.449 111 T N -2.725 111.912 114.554 0.138 0.000 3.313 111 T HA 0.196 4.546 4.350 0.000 0.000 0.263 111 T C 0.459 175.240 174.700 0.134 0.000 0.983 111 T CA -0.614 61.570 62.100 0.141 0.000 0.963 111 T CB -1.082 67.849 68.868 0.106 0.000 1.141 111 T HN 0.358 nan 8.240 nan 0.000 0.526 112 C N 3.643 123.027 119.300 0.140 0.000 2.634 112 C HA 0.462 4.922 4.460 0.000 0.000 0.417 112 C C 1.612 176.672 174.990 0.117 0.000 1.334 112 C CA -0.556 58.531 59.018 0.115 0.000 1.829 112 C CB -0.673 27.138 27.740 0.119 0.000 2.665 112 C HN 0.863 nan 8.230 nan 0.000 0.614 113 S N 3.414 119.166 115.700 0.087 0.000 2.624 113 S HA 0.264 4.734 4.470 0.000 0.000 0.263 113 S C -1.832 172.801 174.600 0.054 0.000 1.287 113 S CA -0.827 57.419 58.200 0.077 0.000 0.990 113 S CB 0.211 63.443 63.200 0.053 0.000 0.950 113 S HN 0.545 nan 8.310 nan 0.000 0.561 114 P HA -0.144 nan 4.420 nan 0.000 0.213 114 P C 0.862 178.139 177.300 -0.039 0.000 1.176 114 P CA 1.497 64.621 63.100 0.041 0.000 0.919 114 P CB -0.157 31.558 31.700 0.025 0.000 0.791 115 D N -0.570 119.789 120.400 -0.068 0.000 2.123 115 D HA -0.180 4.460 4.640 0.000 0.000 0.196 115 D C 1.909 178.157 176.300 -0.086 0.000 0.992 115 D CA 1.201 55.134 54.000 -0.112 0.000 0.833 115 D CB -0.643 40.110 40.800 -0.078 0.000 0.954 115 D HN 0.360 nan 8.370 nan 0.000 0.455 116 E N 0.506 120.689 120.200 -0.028 0.000 2.110 116 E HA -0.125 4.225 4.350 0.000 0.000 0.193 116 E C 2.122 178.724 176.600 0.004 0.000 0.988 116 E CA 0.967 57.362 56.400 -0.009 0.000 0.804 116 E CB -0.051 29.661 29.700 0.019 0.000 0.745 116 E HN 0.220 nan 8.360 nan 0.000 0.458 117 A N 1.435 124.283 122.820 0.046 0.000 1.883 117 A HA -0.260 4.060 4.320 0.000 0.000 0.217 117 A C 2.039 179.680 177.584 0.095 0.000 1.186 117 A CA 1.616 53.739 52.037 0.143 0.000 0.624 117 A CB -0.487 18.706 19.000 0.321 0.000 0.822 117 A HN 0.096 nan 8.150 nan 0.000 0.444 118 R N -0.757 119.611 120.500 -0.221 0.000 2.094 118 R HA -0.201 4.139 4.340 0.000 0.000 0.239 118 R C 2.491 178.707 176.300 -0.140 0.000 1.137 118 R CA 1.524 57.383 56.100 -0.401 0.000 0.943 118 R CB -0.620 29.298 30.300 -0.636 0.000 0.850 118 R HN 0.534 nan 8.270 nan 0.000 0.433 119 A N 1.047 123.804 122.820 -0.105 0.000 1.986 119 A HA -0.190 4.130 4.320 0.000 0.000 0.220 119 A C 2.123 179.686 177.584 -0.035 0.000 1.171 119 A CA 1.420 53.422 52.037 -0.058 0.000 0.640 119 A CB -0.485 18.486 19.000 -0.049 0.000 0.811 119 A HN 0.399 nan 8.150 nan 0.000 0.451 120 L N -1.147 120.063 121.223 -0.022 0.000 2.095 120 L HA 0.036 4.376 4.340 0.000 0.000 0.204 120 L C 2.265 179.113 176.870 -0.037 0.000 1.080 120 L CA 1.252 56.065 54.840 -0.044 0.000 0.759 120 L CB -0.154 41.877 42.059 -0.046 0.000 0.914 120 L HN 0.367 nan 8.230 nan 0.000 0.439 121 I N 0.010 120.607 120.570 0.045 0.000 2.286 121 I HA -0.209 3.961 4.170 0.000 0.000 0.245 121 I C 2.760 178.923 176.117 0.077 0.000 1.104 121 I CA 0.921 62.280 61.300 0.097 0.000 1.397 121 I CB -0.542 37.601 38.000 0.239 0.000 1.072 121 I HN 0.376 nan 8.210 nan 0.000 0.417 122 A N 1.658 124.510 122.820 0.053 0.000 1.903 122 A HA -0.312 4.008 4.320 0.000 0.000 0.219 122 A C 2.097 179.696 177.584 0.024 0.000 1.191 122 A CA 2.599 54.662 52.037 0.043 0.000 0.638 122 A CB -0.753 18.253 19.000 0.010 0.000 0.823 122 A HN 0.615 nan 8.150 nan 0.000 0.451 123 E N 0.029 120.229 120.200 -0.001 0.000 2.208 123 E HA -0.107 4.243 4.350 0.000 0.000 0.193 123 E C 1.749 178.343 176.600 -0.011 0.000 0.988 123 E CA 1.584 57.977 56.400 -0.012 0.000 0.828 123 E CB -0.256 29.430 29.700 -0.025 0.000 0.763 123 E HN 0.602 nan 8.360 nan 0.000 0.478 124 K N 0.545 120.936 120.400 -0.014 0.000 2.167 124 K HA 0.082 4.402 4.320 0.000 0.000 0.203 124 K C 1.054 177.681 176.600 0.045 0.000 1.052 124 K CA 0.816 57.105 56.287 0.003 0.000 0.956 124 K CB -0.208 32.275 32.500 -0.027 0.000 0.735 124 K HN 0.227 nan 8.250 nan 0.000 0.451 125 G N 1.554 110.386 108.800 0.054 0.000 2.432 125 G HA2 0.238 4.198 3.960 0.000 0.000 0.257 125 G HA3 0.238 4.198 3.960 0.000 0.000 0.257 125 G C -0.664 174.238 174.900 0.004 0.000 1.238 125 G CA 0.023 45.150 45.100 0.045 0.000 0.838 125 G HN 0.165 nan 8.290 nan 0.000 0.547 137 E N 0.879 120.977 120.200 -0.170 0.000 2.256 137 E HA 0.044 4.394 4.350 0.000 0.000 0.198 137 E C 1.663 178.146 176.600 -0.194 0.000 0.908 137 E CA 0.650 56.946 56.400 -0.173 0.000 0.915 137 E CB -0.107 29.520 29.700 -0.121 0.000 0.890 137 E HN 0.047 nan 8.360 nan 0.000 0.484 138 Q N 1.678 121.404 119.800 -0.124 0.000 2.197 138 Q HA -0.290 4.050 4.340 0.000 0.000 0.211 138 Q C 1.756 177.734 176.000 -0.036 0.000 0.993 138 Q CA 2.096 57.874 55.803 -0.043 0.000 0.883 138 Q CB -0.207 28.576 28.738 0.076 0.000 0.916 138 Q HN 0.245 nan 8.270 nan 0.000 0.418 139 A N 1.232 123.992 122.820 -0.100 0.000 1.823 139 A HA -0.150 4.170 4.320 0.000 0.000 0.214 139 A C 2.339 179.847 177.584 -0.125 0.000 1.227 139 A CA 1.515 53.486 52.037 -0.111 0.000 0.616 139 A CB -1.160 17.615 19.000 -0.376 0.000 0.874 139 A HN 0.418 nan 8.150 nan 0.000 0.455 140 L N -0.946 120.127 121.223 -0.250 0.000 2.129 140 L HA -0.225 4.116 4.340 0.000 0.000 0.212 140 L C 2.910 179.706 176.870 -0.123 0.000 1.087 140 L CA 1.358 56.101 54.840 -0.163 0.000 0.757 140 L CB -0.427 41.521 42.059 -0.185 0.000 0.896 140 L HN 0.388 nan 8.230 nan 0.000 0.434 141 R N -0.405 119.964 120.500 -0.219 0.000 2.055 141 R HA -0.110 4.230 4.340 0.000 0.000 0.228 141 R C 2.305 178.491 176.300 -0.191 0.000 1.143 141 R CA 1.700 57.627 56.100 -0.288 0.000 0.945 141 R CB -0.420 29.562 30.300 -0.530 0.000 0.841 141 R HN 0.207 nan 8.270 nan 0.000 0.429 142 F N -0.112 119.826 119.950 -0.019 0.000 2.128 142 F HA 0.017 4.544 4.527 0.000 0.000 0.295 142 F C 2.165 177.986 175.800 0.035 0.000 1.100 142 F CA 0.902 58.905 58.000 0.004 0.000 1.260 142 F CB -0.207 38.789 39.000 -0.007 0.000 1.009 142 F HN -0.033 nan 8.300 nan 0.000 0.476 143 I N -1.633 119.069 120.570 0.220 0.000 4.227 143 I HA 0.333 4.503 4.170 0.000 0.000 0.334 143 I C 0.657 176.890 176.117 0.193 0.000 1.341 143 I CA 0.289 61.708 61.300 0.197 0.000 1.123 143 I CB 0.195 38.307 38.000 0.187 0.000 1.097 143 I HN 0.181 nan 8.210 nan 0.000 0.399 144 G N 1.625 110.516 108.800 0.152 0.000 2.758 144 G HA2 -0.292 3.668 3.960 0.000 0.000 0.686 144 G HA3 -0.292 3.668 3.960 0.000 0.000 0.686 144 G C 0.352 175.382 174.900 0.217 0.000 1.389 144 G CA 0.166 45.362 45.100 0.159 0.000 0.845 144 G HN 0.226 nan 8.290 nan 0.000 0.572 145 K N 0.226 120.746 120.400 0.201 0.000 1.978 145 K HA -0.131 4.189 4.320 0.000 0.000 0.214 145 K C 2.330 179.107 176.600 0.295 0.000 1.049 145 K CA 2.436 58.870 56.287 0.246 0.000 0.939 145 K CB -0.267 32.341 32.500 0.181 0.000 0.721 145 K HN 0.646 nan 8.250 nan 0.000 0.441 146 E N 0.329 120.717 120.200 0.314 0.000 2.160 146 E HA -0.183 4.167 4.350 0.000 0.000 0.195 146 E C 2.018 178.807 176.600 0.316 0.000 0.991 146 E CA 1.175 57.795 56.400 0.366 0.000 0.810 146 E CB 0.005 30.027 29.700 0.537 0.000 0.742 146 E HN 0.316 nan 8.360 nan 0.000 0.466 147 L N -0.427 120.940 121.223 0.239 0.000 2.162 147 L HA -0.086 4.254 4.340 0.000 0.000 0.205 147 L C 2.286 179.218 176.870 0.103 0.000 1.086 147 L CA 0.484 55.303 54.840 -0.035 0.000 0.778 147 L CB -0.116 41.973 42.059 0.050 0.000 0.928 147 L HN 0.214 nan 8.230 nan 0.000 0.446 148 Y N 1.207 121.571 120.300 0.107 0.000 2.097 148 Y HA -0.301 4.249 4.550 -0.000 0.000 0.282 148 Y C 2.300 178.268 175.900 0.114 0.000 1.152 148 Y CA 1.926 60.111 58.100 0.141 0.000 1.136 148 Y CB -0.325 38.206 38.460 0.118 0.000 0.975 148 Y HN 0.209 nan 8.280 nan 0.000 0.498 149 E N 0.235 120.297 120.200 -0.229 0.000 2.072 149 E HA -0.166 4.184 4.350 0.000 0.000 0.191 149 E C 2.418 178.851 176.600 -0.278 0.000 0.985 149 E CA 0.940 57.119 56.400 -0.368 0.000 0.801 149 E CB -0.364 29.256 29.700 -0.133 0.000 0.750 149 E HN 0.582 nan 8.360 nan 0.000 0.452 150 A N 0.835 123.509 122.820 -0.243 0.000 1.851 150 A HA -0.163 4.157 4.320 0.000 0.000 0.216 150 A C 1.760 178.924 177.584 -0.700 0.000 1.195 150 A CA 1.512 53.260 52.037 -0.481 0.000 0.622 150 A CB -0.619 18.021 19.000 -0.601 0.000 0.831 150 A HN 0.218 nan 8.150 nan 0.000 0.444 151 F N -3.456 116.238 119.950 -0.427 0.000 2.717 151 F HA 0.317 4.844 4.527 -0.000 0.000 0.295 151 F C 1.531 176.868 175.800 -0.772 0.000 1.117 151 F CA -0.046 57.564 58.000 -0.649 0.000 1.361 151 F CB 0.169 38.631 39.000 -0.897 0.000 1.112 151 F HN 0.148 nan 8.300 nan 0.000 0.594 152 F N -0.058 119.893 119.950 0.001 0.000 2.537 152 F HA 0.223 4.750 4.527 0.000 0.000 0.277 152 F C 2.198 177.989 175.800 -0.015 0.000 1.013 152 F CA -0.015 58.005 58.000 0.032 0.000 1.332 152 F CB -0.734 38.334 39.000 0.113 0.000 1.108 152 F HN -0.338 nan 8.300 nan 0.000 0.679 153 K N 0.680 121.010 120.400 -0.118 0.000 1.975 153 K HA -0.187 4.133 4.320 0.000 0.000 0.225 153 K C 2.329 178.920 176.600 -0.015 0.000 1.050 153 K CA 2.005 58.180 56.287 -0.187 0.000 0.992 153 K CB -1.118 31.082 32.500 -0.499 0.000 0.738 153 K HN 0.306 nan 8.250 nan 0.000 0.446 154 G N -0.058 108.704 108.800 -0.064 0.000 2.597 154 G HA2 -0.341 3.619 3.960 0.000 0.000 0.222 154 G HA3 -0.341 3.619 3.960 0.000 0.000 0.222 154 G C 1.471 176.380 174.900 0.015 0.000 1.135 154 G CA 1.579 46.661 45.100 -0.030 0.000 0.759 154 G HN 0.566 nan 8.290 nan 0.000 0.595 155 Y N 1.531 121.800 120.300 -0.052 0.000 2.184 155 Y HA -0.092 4.459 4.550 0.000 0.000 0.290 155 Y C 3.227 179.108 175.900 -0.031 0.000 1.129 155 Y CA 2.079 60.152 58.100 -0.045 0.000 1.144 155 Y CB -0.424 38.006 38.460 -0.050 0.000 0.995 155 Y HN 0.225 nan 8.280 nan 0.000 0.513 156 T N 1.580 116.298 114.554 0.272 0.000 2.493 156 T HA -0.350 4.000 4.350 0.000 0.000 0.256 156 T C 1.881 176.621 174.700 0.067 0.000 1.195 156 T CA 2.669 64.909 62.100 0.235 0.000 1.183 156 T CB -0.875 68.194 68.868 0.335 0.000 0.863 156 T HN 0.379 nan 8.240 nan 0.000 0.418 157 I N 0.643 121.259 120.570 0.077 0.000 2.147 157 I HA -0.320 3.850 4.170 0.000 0.000 0.245 157 I C 2.648 178.733 176.117 -0.054 0.000 1.059 157 I CA 1.744 63.065 61.300 0.035 0.000 1.320 157 I CB -0.336 37.677 38.000 0.021 0.000 1.021 157 I HN 0.242 nan 8.210 nan 0.000 0.415 158 K N -0.319 119.990 120.400 -0.152 0.000 2.155 158 K HA -0.206 4.114 4.320 0.000 0.000 0.203 158 K C 2.100 178.494 176.600 -0.343 0.000 1.052 158 K CA 0.977 57.124 56.287 -0.233 0.000 0.948 158 K CB 0.052 32.367 32.500 -0.308 0.000 0.728 158 K HN 0.134 nan 8.250 nan 0.000 0.448 159 Q N -0.754 118.745 119.800 -0.502 0.000 2.107 159 Q HA -0.054 4.286 4.340 0.000 0.000 0.195 159 Q C 1.318 176.845 176.000 -0.788 0.000 0.964 159 Q CA 1.631 56.949 55.803 -0.809 0.000 0.833 159 Q CB -0.122 27.965 28.738 -1.085 0.000 0.910 159 Q HN 0.337 nan 8.270 nan 0.000 0.465 160 W N -1.096 120.182 121.300 -0.036 0.000 2.525 160 W HA 0.305 4.965 4.660 0.000 0.000 0.288 160 W C 1.171 177.705 176.519 0.026 0.000 1.200 160 W CA 0.371 57.721 57.345 0.009 0.000 1.349 160 W CB 0.228 29.704 29.460 0.027 0.000 1.102 160 W HN 0.345 nan 8.180 nan 0.000 0.558 161 G N 0.228 109.142 108.800 0.190 0.000 2.148 161 G HA2 -0.216 3.744 3.960 0.000 0.000 0.203 161 G HA3 -0.216 3.744 3.960 0.000 0.000 0.203 161 G C -0.042 174.934 174.900 0.126 0.000 0.993 161 G CA 0.058 45.228 45.100 0.115 0.000 0.661 161 G HN 0.154 nan 8.290 nan 0.000 0.518 162 M N -1.153 118.544 119.600 0.162 0.000 2.690 162 M HA 0.832 5.312 4.480 0.000 0.000 0.302 162 M C -0.075 176.301 176.300 0.126 0.000 1.234 162 M CA -1.244 54.131 55.300 0.126 0.000 0.853 162 M CB 1.250 33.922 32.600 0.119 0.000 1.748 162 M HN -0.036 nan 8.290 nan 0.000 0.469 163 Q N 1.431 121.291 119.800 0.100 0.000 2.492 163 Q HA 0.307 4.647 4.340 0.000 0.000 0.238 163 Q C -1.854 174.224 176.000 0.130 0.000 1.045 163 Q CA 0.385 56.251 55.803 0.105 0.000 0.934 163 Q CB 0.809 29.598 28.738 0.084 0.000 1.276 163 Q HN 0.655 nan 8.270 nan 0.000 0.521 164 P HA 0.021 nan 4.420 nan 0.000 0.222 164 P C 0.357 177.741 177.300 0.140 0.000 1.153 164 P CA 1.571 64.790 63.100 0.199 0.000 0.798 164 P CB -0.354 31.541 31.700 0.325 0.000 0.796 165 S N -0.610 115.158 115.700 0.115 0.000 3.844 165 S HA 0.462 4.932 4.470 0.000 0.000 0.193 165 S C 0.439 175.069 174.600 0.051 0.000 1.255 165 S CA 0.988 59.227 58.200 0.066 0.000 1.028 165 S CB -1.458 61.778 63.200 0.059 0.000 1.436 165 S HN 0.663 nan 8.310 nan 0.000 0.442 166 E N -0.446 119.782 120.200 0.048 0.000 2.415 166 E HA 0.633 4.983 4.350 0.000 0.000 0.302 166 E C -0.418 176.190 176.600 0.014 0.000 0.907 166 E CA -0.341 56.077 56.400 0.030 0.000 0.798 166 E CB -0.572 29.152 29.700 0.040 0.000 1.315 166 E HN 1.832 nan 8.360 nan 0.000 0.396 167 L N 1.288 122.508 121.223 -0.005 0.000 2.776 167 L HA 0.557 4.897 4.340 0.000 0.000 0.283 167 L C -0.140 176.710 176.870 -0.034 0.000 1.194 167 L CA 0.730 55.558 54.840 -0.020 0.000 0.947 167 L CB -1.221 40.823 42.059 -0.026 0.000 1.255 167 L HN 1.126 nan 8.230 nan 0.000 0.481 168 P HA 0.837 nan 4.420 nan 0.000 0.345 168 P C 0.878 178.149 177.300 -0.048 0.000 1.344 168 P CA 1.505 64.580 63.100 -0.042 0.000 0.803 168 P CB 0.598 32.286 31.700 -0.019 0.000 1.876 169 A N -2.628 120.164 122.820 -0.046 0.000 3.294 169 A HA 0.192 4.512 4.320 0.000 0.000 0.242 169 A C 0.440 177.990 177.584 -0.056 0.000 1.282 169 A CA 1.252 53.267 52.037 -0.037 0.000 1.197 169 A CB -1.978 17.009 19.000 -0.021 0.000 1.145 169 A HN 1.673 nan 8.150 nan 0.000 0.898 170 S N -2.334 113.318 115.700 -0.081 0.000 2.558 170 S HA 0.676 5.146 4.470 0.000 0.000 0.277 170 S C 0.521 175.046 174.600 -0.125 0.000 1.143 170 S CA 0.475 58.619 58.200 -0.093 0.000 0.865 170 S CB 0.636 63.783 63.200 -0.088 0.000 1.102 170 S HN 1.617 nan 8.310 nan 0.000 0.454 171 I N 1.339 121.846 120.570 -0.105 0.000 4.133 171 I HA -0.243 3.927 4.170 0.000 0.000 0.108 171 I C 0.800 176.903 176.117 -0.022 0.000 0.508 171 I CA 0.707 61.953 61.300 -0.091 0.000 1.226 171 I CB -0.798 37.082 38.000 -0.200 0.000 1.367 171 I HN 0.578 nan 8.210 nan 0.000 0.189 172 L N 1.184 122.380 121.223 -0.044 0.000 2.509 172 L HA 0.046 4.386 4.340 0.000 0.000 0.222 172 L C 1.696 178.484 176.870 -0.135 0.000 1.123 172 L CA 1.226 56.022 54.840 -0.073 0.000 0.856 172 L CB -0.838 41.119 42.059 -0.170 0.000 0.985 172 L HN 0.335 nan 8.230 nan 0.000 0.456 173 K N 0.475 120.807 120.400 -0.114 0.000 2.504 173 K HA 0.095 4.415 4.320 0.000 0.000 0.199 173 K C 1.578 178.122 176.600 -0.093 0.000 1.028 173 K CA -0.005 56.213 56.287 -0.115 0.000 1.164 173 K CB 0.315 32.756 32.500 -0.099 0.000 0.877 173 K HN 0.226 nan 8.250 nan 0.000 0.508 174 R N 0.029 120.476 120.500 -0.087 0.000 2.127 174 R HA 0.087 4.427 4.340 0.000 0.000 0.217 174 R C 0.281 176.492 176.300 -0.149 0.000 1.074 174 R CA 0.237 56.294 56.100 -0.072 0.000 0.991 174 R CB 0.068 30.335 30.300 -0.055 0.000 0.895 174 R HN -0.018 nan 8.270 nan 0.000 0.450 175 L N 2.153 123.243 121.223 -0.222 0.000 2.397 175 L HA 0.219 4.559 4.340 0.000 0.000 0.271 175 L C -1.994 174.733 176.870 -0.238 0.000 1.148 175 L CA -1.584 53.054 54.840 -0.335 0.000 0.825 175 L CB 0.299 42.171 42.059 -0.312 0.000 1.117 175 L HN -0.022 nan 8.230 nan 0.000 0.456 176 P HA 0.301 nan 4.420 nan 0.000 0.283 176 P C -0.688 176.494 177.300 -0.196 0.000 1.271 176 P CA -0.448 62.539 63.100 -0.188 0.000 0.841 176 P CB 1.509 33.112 31.700 -0.160 0.000 1.122 177 V N 0.440 120.239 119.914 -0.192 0.000 2.804 177 V HA 0.190 4.310 4.120 0.000 0.000 0.360 177 V C 0.841 176.704 176.094 -0.385 0.000 1.282 177 V CA -0.446 61.704 62.300 -0.250 0.000 1.274 177 V CB -0.856 30.833 31.823 -0.224 0.000 1.415 177 V HN 0.457 nan 8.190 nan 0.000 0.610 178 R N 0.046 120.356 120.500 -0.317 0.000 2.694 178 R HA 0.300 4.640 4.340 0.000 0.000 0.268 178 R C -0.374 175.648 176.300 -0.464 0.000 1.061 178 R CA 0.028 55.963 56.100 -0.274 0.000 1.133 178 R CB 0.548 30.755 30.300 -0.154 0.000 1.020 178 R HN 0.269 nan 8.270 nan 0.000 0.475 179 F N 1.369 121.250 119.950 -0.114 0.000 2.923 179 F HA 0.156 4.683 4.527 -0.000 0.000 0.314 179 F C 0.103 175.806 175.800 -0.162 0.000 1.196 179 F CA -0.593 57.328 58.000 -0.132 0.000 1.320 179 F CB -0.174 38.768 39.000 -0.096 0.000 0.953 179 F HN 0.584 nan 8.300 nan 0.000 0.505 180 N N -2.193 116.456 118.700 -0.086 0.000 2.831 180 N HA 0.183 4.923 4.740 0.000 0.000 0.276 180 N C -0.514 174.885 175.510 -0.185 0.000 1.416 180 N CA -0.924 52.064 53.050 -0.103 0.000 0.799 180 N CB 0.365 38.851 38.487 -0.003 0.000 1.554 180 N HN -0.030 nan 8.380 nan 0.000 0.541 181 Y N -1.233 119.069 120.300 0.002 0.000 2.470 181 Y HA 0.189 4.740 4.550 0.001 0.000 0.284 181 Y C 0.245 176.135 175.900 -0.018 0.000 1.188 181 Y CA -0.363 57.730 58.100 -0.011 0.000 1.269 181 Y CB -0.064 38.372 38.460 -0.039 0.000 1.094 181 Y HN 0.522 nan 8.280 nan 0.000 0.518 182 D N 1.658 122.104 120.400 0.076 0.000 2.450 182 D HA -0.065 4.575 4.640 0.000 0.000 0.247 182 D C 0.219 176.532 176.300 0.022 0.000 1.162 182 D CA 0.383 54.407 54.000 0.041 0.000 0.879 182 D CB 0.683 41.490 40.800 0.011 0.000 1.163 182 D HN 0.411 nan 8.370 nan 0.000 0.472 183 D N 1.389 121.806 120.400 0.029 0.000 2.571 183 D HA -0.009 4.631 4.640 0.000 0.000 0.239 183 D C -0.089 176.220 176.300 0.014 0.000 1.267 183 D CA -0.622 53.390 54.000 0.019 0.000 0.823 183 D CB -0.655 40.169 40.800 0.040 0.000 1.056 183 D HN 0.143 nan 8.370 nan 0.000 0.494 184 N N 0.712 119.422 118.700 0.017 0.000 2.452 184 N HA -0.069 4.671 4.740 0.000 0.000 0.266 184 N C 0.362 175.874 175.510 0.004 0.000 1.175 184 N CA -0.290 52.782 53.050 0.035 0.000 0.945 184 N CB 0.251 38.778 38.487 0.065 0.000 1.063 184 N HN -0.032 nan 8.380 nan 0.000 0.472 185 Y N 3.580 123.719 120.300 -0.268 0.000 2.298 185 Y HA -0.029 4.520 4.550 -0.000 0.000 0.287 185 Y C -0.122 175.369 175.900 -0.682 0.000 1.164 185 Y CA 1.228 58.997 58.100 -0.553 0.000 1.229 185 Y CB -0.087 37.859 38.460 -0.857 0.000 0.977 185 Y HN 0.504 nan 8.280 nan 0.000 0.538 186 F N -1.587 118.401 119.950 0.064 0.000 2.575 186 F HA 0.302 4.829 4.527 -0.000 0.000 0.330 186 F C 1.086 176.887 175.800 0.002 0.000 1.056 186 F CA -0.860 57.140 58.000 -0.001 0.000 0.964 186 F CB 1.109 40.117 39.000 0.015 0.000 1.258 186 F HN -0.374 nan 8.300 nan 0.000 0.484 187 N N -1.627 117.175 118.700 0.171 0.000 2.322 187 N HA 0.046 4.786 4.740 0.000 0.000 0.181 187 N C -0.576 174.914 175.510 -0.033 0.000 1.088 187 N CA -0.232 52.814 53.050 -0.007 0.000 0.885 187 N CB 0.016 38.431 38.487 -0.120 0.000 1.013 187 N HN 0.479 nan 8.380 nan 0.000 0.472 188 H N 0.858 119.962 119.070 0.057 0.000 3.016 188 H HA -0.032 4.524 4.556 -0.000 0.000 0.345 188 H C 1.225 176.514 175.328 -0.065 0.000 1.066 188 H CA 0.707 56.764 56.048 0.015 0.000 1.390 188 H CB 0.907 30.706 29.762 0.061 0.000 1.344 188 H HN -0.025 nan 8.280 nan 0.000 0.605 189 K N 1.921 122.269 120.400 -0.087 0.000 2.097 189 K HA -0.048 4.272 4.320 0.000 0.000 0.206 189 K C -0.425 175.833 176.600 -0.571 0.000 1.049 189 K CA 1.086 57.130 56.287 -0.405 0.000 0.933 189 K CB 0.246 32.341 32.500 -0.675 0.000 0.717 189 K HN 0.384 nan 8.250 nan 0.000 0.442 190 F N 0.247 120.081 119.950 -0.192 0.000 2.495 190 F HA 0.382 4.909 4.527 0.000 0.000 0.327 190 F C -0.312 175.326 175.800 -0.271 0.000 1.103 190 F CA -0.757 56.906 58.000 -0.561 0.000 0.949 190 F CB 2.042 40.327 39.000 -1.191 0.000 1.142 190 F HN -0.077 nan 8.300 nan 0.000 0.457 191 Q N 1.967 121.777 119.800 0.016 0.000 2.352 191 Q HA 0.673 5.013 4.340 0.000 0.000 0.270 191 Q C -1.141 175.164 176.000 0.507 0.000 1.006 191 Q CA -0.606 55.399 55.803 0.337 0.000 0.880 191 Q CB 2.625 31.569 28.738 0.343 0.000 1.392 191 Q HN 0.958 nan 8.270 nan 0.000 0.401 192 G N 1.540 110.736 108.800 0.661 0.000 2.489 192 G HA2 0.617 4.577 3.960 0.000 0.000 0.305 192 G HA3 0.617 4.577 3.960 0.000 0.000 0.305 192 G C -2.085 173.089 174.900 0.458 0.000 1.311 192 G CA -0.673 44.783 45.100 0.593 0.000 0.813 192 G HN 0.489 nan 8.290 nan 0.000 0.480 193 M N 1.491 121.248 119.600 0.262 0.000 2.255 193 M HA 0.487 4.967 4.480 0.000 0.000 0.275 193 M C -2.692 173.579 176.300 -0.049 0.000 1.050 193 M CA -2.030 53.361 55.300 0.153 0.000 0.978 193 M CB 2.676 35.433 32.600 0.262 0.000 1.761 193 M HN 0.327 nan 8.290 nan 0.000 0.479 194 P HA 0.073 nan 4.420 nan 0.000 0.268 194 P C -0.408 176.806 177.300 -0.144 0.000 1.204 194 P CA 0.138 63.065 63.100 -0.289 0.000 0.768 194 P CB 0.955 32.385 31.700 -0.449 0.000 0.842 195 K N 2.366 122.640 120.400 -0.211 0.000 2.025 195 K HA -0.091 4.229 4.320 0.000 0.000 0.207 195 K C 0.951 177.640 176.600 0.148 0.000 1.049 195 K CA 1.607 57.805 56.287 -0.148 0.000 0.933 195 K CB -0.237 32.079 32.500 -0.306 0.000 0.714 195 K HN 0.443 nan 8.250 nan 0.000 0.438 196 C N 1.111 120.420 119.300 0.014 0.000 2.625 196 C HA 0.397 4.857 4.460 0.000 0.000 0.285 196 C C 0.597 175.570 174.990 -0.028 0.000 1.279 196 C CA -0.135 58.896 59.018 0.022 0.000 1.698 196 C CB -1.144 26.591 27.740 -0.010 0.000 1.821 196 C HN 0.756 nan 8.230 nan 0.000 0.600 197 G N -0.463 108.292 108.800 -0.075 0.000 2.699 197 G HA2 -0.208 3.752 3.960 0.000 0.000 0.686 197 G HA3 -0.208 3.752 3.960 0.000 0.000 0.686 197 G C -0.228 174.567 174.900 -0.176 0.000 1.301 197 G CA -0.466 44.546 45.100 -0.146 0.000 0.816 197 G HN 0.299 nan 8.290 nan 0.000 0.595 198 Y N 0.317 120.649 120.300 0.053 0.000 2.373 198 Y HA -0.047 4.504 4.550 0.000 0.000 0.293 198 Y C 3.301 179.181 175.900 -0.033 0.000 1.129 198 Y CA 1.987 60.122 58.100 0.058 0.000 1.226 198 Y CB -0.213 38.313 38.460 0.111 0.000 1.000 198 Y HN 0.637 nan 8.280 nan 0.000 0.549 199 T N -0.285 114.308 114.554 0.065 0.000 2.708 199 T HA -0.197 4.153 4.350 0.000 0.000 0.266 199 T C 1.803 176.518 174.700 0.024 0.000 1.037 199 T CA 1.428 63.552 62.100 0.041 0.000 1.146 199 T CB -0.203 68.657 68.868 -0.012 0.000 0.865 199 T HN 0.275 nan 8.240 nan 0.000 0.435 200 Q N 0.528 120.327 119.800 -0.001 0.000 2.119 200 Q HA 0.049 4.389 4.340 0.000 0.000 0.201 200 Q C 2.257 178.259 176.000 0.004 0.000 0.972 200 Q CA 0.935 56.736 55.803 -0.002 0.000 0.847 200 Q CB -0.578 28.150 28.738 -0.017 0.000 0.903 200 Q HN 0.572 nan 8.270 nan 0.000 0.433 201 M N -0.136 119.472 119.600 0.013 0.000 2.117 201 M HA -0.163 4.317 4.480 0.000 0.000 0.262 201 M C 1.782 178.098 176.300 0.027 0.000 1.065 201 M CA 1.423 56.748 55.300 0.043 0.000 1.114 201 M CB -0.013 32.645 32.600 0.097 0.000 1.361 201 M HN 0.113 nan 8.290 nan 0.000 0.408 202 I N 0.341 120.905 120.570 -0.010 0.000 2.286 202 I HA -0.263 3.907 4.170 0.000 0.000 0.245 202 I C 2.435 178.517 176.117 -0.058 0.000 1.104 202 I CA 1.242 62.487 61.300 -0.092 0.000 1.397 202 I CB -0.420 37.438 38.000 -0.237 0.000 1.072 202 I HN 0.312 nan 8.210 nan 0.000 0.417 203 K N 0.552 120.940 120.400 -0.020 0.000 2.089 203 K HA -0.276 4.044 4.320 0.000 0.000 0.210 203 K C 2.321 178.922 176.600 0.002 0.000 1.048 203 K CA 2.047 58.333 56.287 -0.002 0.000 0.926 203 K CB -0.222 32.287 32.500 0.015 0.000 0.714 203 K HN 0.254 nan 8.250 nan 0.000 0.448 204 S N 0.080 115.785 115.700 0.009 0.000 2.383 204 S HA -0.088 4.382 4.470 0.000 0.000 0.227 204 S C 1.910 176.512 174.600 0.003 0.000 1.026 204 S CA 1.131 59.361 58.200 0.050 0.000 0.981 204 S CB -0.314 62.958 63.200 0.121 0.000 0.818 204 S HN 0.382 nan 8.310 nan 0.000 0.472 205 I N 1.314 121.778 120.570 -0.176 0.000 2.286 205 I HA -0.127 4.043 4.170 0.000 0.000 0.248 205 I C 1.961 178.026 176.117 -0.085 0.000 1.115 205 I CA 1.077 62.185 61.300 -0.320 0.000 1.392 205 I CB -0.267 37.571 38.000 -0.270 0.000 1.065 205 I HN 0.319 nan 8.210 nan 0.000 0.418 206 L N 0.130 121.329 121.223 -0.039 0.000 2.478 206 L HA -0.052 4.288 4.340 0.000 0.000 0.223 206 L C 0.836 177.737 176.870 0.051 0.000 1.140 206 L CA 0.127 54.969 54.840 0.003 0.000 0.842 206 L CB -0.649 41.406 42.059 -0.006 0.000 0.953 206 L HN 0.224 nan 8.230 nan 0.000 0.452 207 N N 1.170 119.905 118.700 0.058 0.000 2.549 207 N HA -0.006 4.735 4.740 0.000 0.000 0.267 207 N C -0.756 174.831 175.510 0.128 0.000 1.182 207 N CA 0.399 53.492 53.050 0.073 0.000 1.019 207 N CB -0.216 38.300 38.487 0.049 0.000 1.380 207 N HN 0.133 nan 8.380 nan 0.000 0.505 208 H N 1.109 120.193 119.070 0.023 0.000 3.038 208 H HA 0.096 4.652 4.556 -0.000 0.000 0.362 208 H C 0.343 175.686 175.328 0.026 0.000 1.167 208 H CA -0.402 55.663 56.048 0.027 0.000 1.197 208 H CB 1.419 31.201 29.762 0.033 0.000 1.840 208 H HN 0.585 nan 8.280 nan 0.000 0.540 209 E N 1.948 122.112 120.200 -0.060 0.000 2.204 209 E HA -0.144 4.206 4.350 0.000 0.000 0.195 209 E C 0.151 176.866 176.600 0.191 0.000 0.990 209 E CA 1.517 57.943 56.400 0.043 0.000 0.821 209 E CB -0.063 29.602 29.700 -0.059 0.000 0.750 209 E HN 0.508 nan 8.360 nan 0.000 0.477 210 N N 0.191 119.152 118.700 0.435 0.000 2.370 210 N HA 0.211 4.952 4.740 0.000 0.000 0.198 210 N C -0.721 174.882 175.510 0.155 0.000 1.156 210 N CA -0.070 53.122 53.050 0.236 0.000 0.839 210 N CB 0.336 38.931 38.487 0.181 0.000 0.989 210 N HN 0.142 nan 8.380 nan 0.000 0.468 211 I N 0.731 121.398 120.570 0.161 0.000 2.389 211 I HA 0.205 4.375 4.170 0.000 0.000 0.288 211 I C -0.331 175.853 176.117 0.111 0.000 0.999 211 I CA -0.690 60.677 61.300 0.112 0.000 1.129 211 I CB 1.655 39.704 38.000 0.083 0.000 1.288 211 I HN -0.112 nan 8.210 nan 0.000 0.444 212 K N 6.248 126.728 120.400 0.133 0.000 2.244 212 K HA 0.686 5.006 4.320 0.000 0.000 0.260 212 K C -1.571 175.147 176.600 0.195 0.000 0.951 212 K CA -0.525 55.851 56.287 0.149 0.000 0.826 212 K CB 1.913 34.495 32.500 0.136 0.000 1.108 212 K HN 0.377 nan 8.250 nan 0.000 0.433 213 V N 4.109 124.099 119.914 0.127 0.000 2.448 213 V HA 0.318 4.438 4.120 0.000 0.000 0.295 213 V C -0.834 175.306 176.094 0.077 0.000 1.025 213 V CA -0.815 61.527 62.300 0.070 0.000 0.859 213 V CB 1.750 33.586 31.823 0.022 0.000 0.988 213 V HN 0.808 nan 8.190 nan 0.000 0.431 214 D N 4.878 125.306 120.400 0.046 0.000 2.505 214 D HA 0.577 5.217 4.640 0.000 0.000 0.249 214 D C -0.508 175.777 176.300 -0.025 0.000 1.082 214 D CA -0.250 53.775 54.000 0.042 0.000 0.839 214 D CB 2.768 43.642 40.800 0.124 0.000 1.317 214 D HN 0.271 nan 8.370 nan 0.000 0.497 215 L N 1.046 122.253 121.223 -0.027 0.000 2.400 215 L HA 0.296 4.636 4.340 0.000 0.000 0.264 215 L C 0.977 177.813 176.870 -0.057 0.000 1.061 215 L CA -0.688 54.113 54.840 -0.064 0.000 0.799 215 L CB 0.610 42.627 42.059 -0.070 0.000 1.240 215 L HN 0.400 nan 8.230 nan 0.000 0.461 216 Q N -0.123 119.628 119.800 -0.082 0.000 2.481 216 Q HA -0.213 4.127 4.340 0.000 0.000 0.272 216 Q C -0.269 175.707 176.000 -0.041 0.000 1.157 216 Q CA 0.776 56.541 55.803 -0.063 0.000 0.935 216 Q CB -1.088 27.623 28.738 -0.046 0.000 1.338 216 Q HN 0.444 nan 8.270 nan 0.000 0.494 217 R N 0.866 121.338 120.500 -0.046 0.000 2.371 217 R HA 0.302 4.642 4.340 0.000 0.000 0.312 217 R C -0.749 175.535 176.300 -0.027 0.000 0.980 217 R CA -0.486 55.598 56.100 -0.027 0.000 0.867 217 R CB 1.167 31.456 30.300 -0.018 0.000 1.163 217 R HN 0.071 nan 8.270 nan 0.000 0.492 218 E N 2.213 122.404 120.200 -0.014 0.000 2.354 218 E HA 0.030 4.380 4.350 0.000 0.000 0.269 218 E C -0.932 175.689 176.600 0.034 0.000 1.036 218 E CA -0.280 56.125 56.400 0.008 0.000 0.876 218 E CB 0.563 30.261 29.700 -0.002 0.000 1.009 218 E HN 0.283 nan 8.360 nan 0.000 0.416 219 F N 4.790 124.719 119.950 -0.035 0.000 2.484 219 F HA 0.340 4.867 4.527 0.000 0.000 0.360 219 F C -0.590 175.204 175.800 -0.009 0.000 1.101 219 F CA -0.187 57.809 58.000 -0.007 0.000 1.251 219 F CB 0.354 39.395 39.000 0.069 0.000 1.132 219 F HN 0.299 nan 8.300 nan 0.000 0.570 220 I N 7.738 127.603 120.570 -1.175 0.000 2.447 220 I HA 0.124 4.294 4.170 0.000 0.000 0.287 220 I C 0.909 176.243 176.117 -1.305 0.000 1.023 220 I CA -0.913 59.835 61.300 -0.921 0.000 1.083 220 I CB 1.955 39.686 38.000 -0.448 0.000 1.245 220 I HN 0.711 nan 8.210 nan 0.000 0.434 221 V N 1.146 120.520 119.914 -0.900 0.000 2.439 221 V HA -0.285 3.835 4.120 0.000 0.000 0.253 221 V C 1.399 177.291 176.094 -0.338 0.000 1.074 221 V CA 2.196 64.195 62.300 -0.502 0.000 1.076 221 V CB -0.802 30.832 31.823 -0.314 0.000 0.664 221 V HN 0.801 nan 8.190 nan 0.000 0.461 222 D N 0.511 120.717 120.400 -0.322 0.000 2.182 222 D HA -0.157 4.483 4.640 0.000 0.000 0.201 222 D C 2.158 178.300 176.300 -0.263 0.000 0.986 222 D CA 1.711 55.572 54.000 -0.231 0.000 0.847 222 D CB -0.334 40.359 40.800 -0.178 0.000 0.942 222 D HN 0.675 nan 8.370 nan 0.000 0.467 223 E N 0.319 120.368 120.200 -0.252 0.000 2.171 223 E HA -0.210 4.140 4.350 0.000 0.000 0.197 223 E C 2.046 178.645 176.600 -0.002 0.000 0.997 223 E CA 0.630 56.965 56.400 -0.109 0.000 0.810 223 E CB -0.025 29.698 29.700 0.038 0.000 0.738 223 E HN 0.308 nan 8.360 nan 0.000 0.467 224 R N 0.002 120.518 120.500 0.028 0.000 2.140 224 R HA -0.175 4.165 4.340 0.000 0.000 0.250 224 R C 2.570 178.919 176.300 0.080 0.000 1.150 224 R CA 1.972 58.148 56.100 0.127 0.000 0.966 224 R CB -0.793 29.556 30.300 0.081 0.000 0.869 224 R HN 0.319 nan 8.270 nan 0.000 0.445 225 T N -2.885 111.618 114.554 -0.087 0.000 3.072 225 T HA -0.063 4.287 4.350 0.000 0.000 0.266 225 T C 1.111 175.785 174.700 -0.043 0.000 1.127 225 T CA 0.916 62.970 62.100 -0.078 0.000 1.107 225 T CB -0.315 68.488 68.868 -0.108 0.000 0.910 225 T HN 0.500 nan 8.240 nan 0.000 0.513 226 H N -0.330 118.706 119.070 -0.057 0.000 2.543 226 H HA 0.290 4.846 4.556 0.000 0.000 0.269 226 H C -0.578 174.409 175.328 -0.568 0.000 1.005 226 H CA -0.211 55.651 56.048 -0.311 0.000 1.146 226 H CB -0.081 29.407 29.762 -0.457 0.000 1.353 226 H HN 0.414 nan 8.280 nan 0.000 0.595 227 Y N -0.716 119.653 120.300 0.115 0.000 2.545 227 Y HA 0.117 4.667 4.550 0.000 0.000 0.348 227 Y C 0.578 176.507 175.900 0.049 0.000 1.002 227 Y CA -1.237 56.915 58.100 0.086 0.000 1.039 227 Y CB 1.564 40.067 38.460 0.072 0.000 1.271 227 Y HN -0.038 nan 8.280 nan 0.000 0.467 228 D N -0.159 120.380 120.400 0.233 0.000 2.183 228 D HA -0.080 4.560 4.640 0.000 0.000 0.203 228 D C -0.043 176.355 176.300 0.163 0.000 0.969 228 D CA 1.703 55.806 54.000 0.172 0.000 0.842 228 D CB 0.327 41.236 40.800 0.181 0.000 0.957 228 D HN 0.560 nan 8.370 nan 0.000 0.484 229 H N -1.466 117.604 119.070 -0.000 0.000 3.046 229 H HA 0.390 4.946 4.556 0.000 0.000 0.361 229 H C -1.681 173.437 175.328 -0.350 0.000 1.235 229 H CA -0.634 55.274 56.048 -0.233 0.000 1.146 229 H CB 1.793 31.312 29.762 -0.404 0.000 1.859 229 H HN -0.349 nan 8.280 nan 0.000 0.548 230 V N 4.139 123.568 119.914 -0.808 0.000 2.588 230 V HA 0.365 4.485 4.120 0.000 0.000 0.304 230 V C -0.944 174.673 176.094 -0.795 0.000 1.042 230 V CA -0.589 61.353 62.300 -0.597 0.000 0.877 230 V CB 1.322 32.869 31.823 -0.461 0.000 0.996 230 V HN 0.561 nan 8.190 nan 0.000 0.425 231 F N 4.195 123.989 119.950 -0.260 0.000 2.411 231 F HA 0.517 5.044 4.527 0.000 0.000 0.352 231 F C -0.469 175.164 175.800 -0.279 0.000 1.123 231 F CA -0.487 57.361 58.000 -0.253 0.000 1.044 231 F CB 1.274 40.154 39.000 -0.199 0.000 1.135 231 F HN 0.484 nan 8.300 nan 0.000 0.461 232 Y N 2.481 122.578 120.300 -0.338 0.000 2.328 232 Y HA 0.330 4.880 4.550 0.000 0.000 0.333 232 Y C 0.586 176.398 175.900 -0.147 0.000 0.958 232 Y CA -0.558 57.320 58.100 -0.371 0.000 1.167 232 Y CB 1.634 39.692 38.460 -0.669 0.000 1.151 232 Y HN 0.596 nan 8.280 nan 0.000 0.470 233 S N 2.379 117.864 115.700 -0.358 0.000 2.578 233 S HA 0.360 4.830 4.470 0.000 0.000 0.231 233 S C 0.740 175.169 174.600 -0.284 0.000 0.994 233 S CA -0.007 58.076 58.200 -0.195 0.000 0.956 233 S CB -0.056 63.063 63.200 -0.135 0.000 0.870 233 S HN 0.803 nan 8.310 nan 0.000 0.494 234 G N 2.603 110.985 108.800 -0.697 0.000 2.651 234 G HA2 0.498 4.458 3.960 0.000 0.000 0.260 234 G HA3 0.498 4.458 3.960 0.000 0.000 0.260 234 G C -2.833 172.111 174.900 0.074 0.000 1.216 234 G CA -1.613 43.222 45.100 -0.442 0.000 0.913 234 G HN 0.262 nan 8.290 nan 0.000 0.535 235 P HA 0.018 nan 4.420 nan 0.000 0.268 235 P C 0.819 178.238 177.300 0.198 0.000 1.205 235 P CA -0.490 62.724 63.100 0.189 0.000 0.771 235 P CB 1.379 33.165 31.700 0.142 0.000 0.858 236 L N 3.613 124.885 121.223 0.082 0.000 2.093 236 L HA -0.156 4.184 4.340 0.000 0.000 0.208 236 L C 1.786 178.478 176.870 -0.297 0.000 1.085 236 L CA 2.112 56.873 54.840 -0.132 0.000 0.755 236 L CB -1.165 40.810 42.059 -0.140 0.000 0.904 236 L HN 0.324 nan 8.230 nan 0.000 0.435 237 D N -0.425 119.711 120.400 -0.441 0.000 2.144 237 D HA -0.174 4.466 4.640 0.000 0.000 0.200 237 D C 1.960 177.848 176.300 -0.687 0.000 0.978 237 D CA 1.346 54.847 54.000 -0.831 0.000 0.833 237 D CB -0.636 39.863 40.800 -0.503 0.000 0.961 237 D HN 0.384 nan 8.370 nan 0.000 0.470 238 A N 0.333 122.752 122.820 -0.668 0.000 1.898 238 A HA -0.037 4.283 4.320 0.000 0.000 0.216 238 A C 2.104 179.441 177.584 -0.411 0.000 1.181 238 A CA 1.014 52.501 52.037 -0.917 0.000 0.620 238 A CB -1.322 17.500 19.000 -0.298 0.000 0.819 238 A HN 0.255 nan 8.150 nan 0.000 0.442 239 F N -0.695 119.028 119.950 -0.379 0.000 2.192 239 F HA -0.221 4.306 4.527 0.000 0.000 0.301 239 F C 1.262 176.733 175.800 -0.549 0.000 1.079 239 F CA 1.514 59.193 58.000 -0.535 0.000 1.303 239 F CB -0.117 38.335 39.000 -0.914 0.000 1.024 239 F HN 0.321 nan 8.300 nan 0.000 0.494 240 Y N 0.020 120.269 120.300 -0.085 0.000 2.683 240 Y HA 0.323 4.873 4.550 0.000 0.000 0.297 240 Y C 1.429 177.254 175.900 -0.125 0.000 1.147 240 Y CA 0.017 58.089 58.100 -0.046 0.000 1.274 240 Y CB 0.321 38.891 38.460 0.183 0.000 1.143 240 Y HN 0.154 nan 8.280 nan 0.000 0.527 241 G N -0.578 108.127 108.800 -0.159 0.000 2.166 241 G HA2 -0.415 3.545 3.960 0.000 0.000 0.260 241 G HA3 -0.415 3.545 3.960 0.000 0.000 0.260 241 G C 0.130 175.072 174.900 0.070 0.000 0.986 241 G CA 0.432 45.482 45.100 -0.084 0.000 0.683 241 G HN 0.572 nan 8.290 nan 0.000 0.527 242 Y N -1.911 118.476 120.300 0.145 0.000 4.409 242 Y HA -0.368 4.182 4.550 -0.000 0.000 0.228 242 Y C 2.118 178.131 175.900 0.187 0.000 1.108 242 Y CA 2.116 60.331 58.100 0.191 0.000 1.955 242 Y CB -2.317 36.214 38.460 0.117 0.000 1.615 242 Y HN 0.808 nan 8.280 nan 0.000 0.665 243 Q N -0.699 119.206 119.800 0.175 0.000 2.248 243 Q HA -0.217 4.123 4.340 0.000 0.000 0.208 243 Q C 0.925 176.809 176.000 -0.193 0.000 0.984 243 Q CA 2.305 58.047 55.803 -0.101 0.000 0.875 243 Q CB -0.560 27.983 28.738 -0.325 0.000 0.910 243 Q HN 0.790 nan 8.270 nan 0.000 0.433 244 Y N 0.314 120.670 120.300 0.094 0.000 2.555 244 Y HA 0.447 4.997 4.550 0.000 0.000 0.259 244 Y C 0.822 176.767 175.900 0.074 0.000 1.179 244 Y CA -0.271 57.800 58.100 -0.048 0.000 1.230 244 Y CB 1.281 39.511 38.460 -0.383 0.000 1.146 244 Y HN 0.334 nan 8.280 nan 0.000 0.526 245 G N 1.115 110.113 108.800 0.330 0.000 2.570 245 G HA2 -0.120 3.840 3.960 0.000 0.000 0.686 245 G HA3 -0.120 3.840 3.960 0.000 0.000 0.686 245 G C -1.163 173.969 174.900 0.386 0.000 1.257 245 G CA -1.293 43.978 45.100 0.286 0.000 0.846 245 G HN 0.184 nan 8.290 nan 0.000 0.627 246 R N -0.182 120.460 120.500 0.238 0.000 2.265 246 R HA 0.517 4.857 4.340 0.000 0.000 0.319 246 R C 0.792 177.202 176.300 0.184 0.000 1.006 246 R CA -0.667 55.561 56.100 0.213 0.000 0.880 246 R CB 0.953 31.261 30.300 0.015 0.000 1.077 246 R HN 0.481 nan 8.270 nan 0.000 0.454 247 L N 1.577 122.899 121.223 0.165 0.000 2.483 247 L HA 0.102 4.442 4.340 0.000 0.000 0.276 247 L C 1.199 178.151 176.870 0.137 0.000 1.213 247 L CA 0.111 54.949 54.840 -0.003 0.000 0.843 247 L CB 0.390 42.276 42.059 -0.289 0.000 1.107 247 L HN 0.724 nan 8.230 nan 0.000 0.487 248 G N 2.112 110.980 108.800 0.113 0.000 2.349 248 G HA2 0.365 4.325 3.960 0.000 0.000 0.281 248 G HA3 0.365 4.325 3.960 0.000 0.000 0.281 248 G C -1.303 173.704 174.900 0.178 0.000 1.182 248 G CA -0.058 45.157 45.100 0.192 0.000 0.899 248 G HN 0.406 nan 8.290 nan 0.000 0.455 249 Y N 1.418 121.898 120.300 0.301 0.000 2.442 249 Y HA 0.435 4.985 4.550 -0.000 0.000 0.344 249 Y C 0.616 176.712 175.900 0.325 0.000 0.976 249 Y CA -1.129 57.173 58.100 0.336 0.000 1.040 249 Y CB 2.008 40.646 38.460 0.296 0.000 1.228 249 Y HN 0.327 nan 8.280 nan 0.000 0.451 250 R N 1.498 122.365 120.500 0.613 0.000 2.490 250 R HA 0.376 4.716 4.340 0.000 0.000 0.278 250 R C -0.233 176.400 176.300 0.555 0.000 1.069 250 R CA -0.104 56.304 56.100 0.512 0.000 1.080 250 R CB 1.683 32.286 30.300 0.506 0.000 1.030 250 R HN 0.701 nan 8.270 nan 0.000 0.491 251 T N 1.515 116.304 114.554 0.391 0.000 2.907 251 T HA 0.709 5.059 4.350 0.000 0.000 0.290 251 T C -0.975 173.793 174.700 0.113 0.000 1.066 251 T CA -0.654 61.699 62.100 0.422 0.000 1.012 251 T CB 0.983 70.051 68.868 0.334 0.000 1.184 251 T HN 0.315 nan 8.240 nan 0.000 0.522 252 L N 2.323 123.446 121.223 -0.167 0.000 2.408 252 L HA 0.583 4.923 4.340 0.000 0.000 0.268 252 L C -0.847 175.720 176.870 -0.504 0.000 0.986 252 L CA -1.059 53.465 54.840 -0.526 0.000 0.820 252 L CB 2.203 43.624 42.059 -1.064 0.000 1.303 252 L HN 0.556 nan 8.230 nan 0.000 0.411 253 D N 2.185 122.358 120.400 -0.379 0.000 2.192 253 D HA 0.442 5.082 4.640 0.000 0.000 0.246 253 D C -1.091 175.009 176.300 -0.333 0.000 1.042 253 D CA -0.055 53.778 54.000 -0.279 0.000 0.847 253 D CB 2.260 43.014 40.800 -0.077 0.000 1.186 253 D HN 0.198 nan 8.370 nan 0.000 0.461 254 F N 1.475 121.421 119.950 -0.008 0.000 2.366 254 F HA 0.215 4.743 4.527 0.000 0.000 0.366 254 F C 0.958 176.644 175.800 -0.191 0.000 1.096 254 F CA -0.945 56.950 58.000 -0.175 0.000 1.060 254 F CB 1.325 39.958 39.000 -0.611 0.000 1.282 254 F HN -0.096 nan 8.300 nan 0.000 0.450 255 K N 5.286 125.816 120.400 0.217 0.000 2.278 255 K HA 0.078 4.398 4.320 0.000 0.000 0.289 255 K C 0.160 176.833 176.600 0.122 0.000 1.080 255 K CA -0.354 56.041 56.287 0.179 0.000 0.934 255 K CB 0.361 33.056 32.500 0.325 0.000 1.093 255 K HN 0.536 nan 8.250 nan 0.000 0.459 256 K N 4.672 125.069 120.400 -0.004 0.000 2.326 256 K HA 0.119 4.439 4.320 0.000 0.000 0.275 256 K C -0.764 175.962 176.600 0.211 0.000 1.018 256 K CA -0.258 56.062 56.287 0.057 0.000 0.962 256 K CB 0.371 32.883 32.500 0.019 0.000 0.953 256 K HN 0.448 nan 8.250 nan 0.000 0.475 257 F N 1.334 121.324 119.950 0.066 0.000 2.685 257 F HA 0.576 5.103 4.527 -0.000 0.000 0.315 257 F C -1.387 174.431 175.800 0.031 0.000 1.126 257 F CA -1.352 56.663 58.000 0.025 0.000 0.950 257 F CB 0.902 39.897 39.000 -0.009 0.000 1.360 257 F HN 0.187 nan 8.300 nan 0.000 0.469 258 I N 1.919 122.677 120.570 0.312 0.000 2.433 258 I HA 0.420 4.590 4.170 0.000 0.000 0.292 258 I C -1.684 174.638 176.117 0.341 0.000 1.001 258 I CA -0.941 60.479 61.300 0.200 0.000 1.119 258 I CB 2.047 40.110 38.000 0.105 0.000 1.289 258 I HN 0.726 nan 8.210 nan 0.000 0.438 259 Y N 4.799 125.198 120.300 0.165 0.000 2.442 259 Y HA 0.359 4.909 4.550 -0.000 0.000 0.344 259 Y C -0.689 175.294 175.900 0.138 0.000 0.976 259 Y CA -0.721 57.506 58.100 0.210 0.000 1.040 259 Y CB 1.785 40.451 38.460 0.342 0.000 1.228 259 Y HN 0.423 nan 8.280 nan 0.000 0.451 260 Q N 4.743 124.319 119.800 -0.374 0.000 2.456 260 Q HA 0.556 4.896 4.340 0.000 0.000 0.234 260 Q C 0.016 175.881 176.000 -0.225 0.000 1.061 260 Q CA 0.239 55.912 55.803 -0.217 0.000 0.896 260 Q CB 0.935 29.546 28.738 -0.212 0.000 1.233 260 Q HN 1.021 nan 8.270 nan 0.000 0.506 261 G N 2.452 111.313 108.800 0.101 0.000 2.302 261 G HA2 -0.056 3.904 3.960 0.000 0.000 0.276 261 G HA3 -0.056 3.904 3.960 0.000 0.000 0.276 261 G C -1.777 173.373 174.900 0.416 0.000 1.316 261 G CA -0.927 44.352 45.100 0.299 0.000 0.988 261 G HN 0.391 nan 8.290 nan 0.000 0.479 262 D N -0.258 120.385 120.400 0.404 0.000 2.425 262 D HA 0.471 5.111 4.640 0.000 0.000 0.240 262 D C 0.336 176.755 176.300 0.198 0.000 1.080 262 D CA -0.431 53.764 54.000 0.325 0.000 0.836 262 D CB 1.544 42.513 40.800 0.281 0.000 1.125 262 D HN 0.445 nan 8.370 nan 0.000 0.525 263 Y N 2.627 122.916 120.300 -0.019 0.000 2.286 263 Y HA -0.146 4.404 4.550 0.000 0.000 0.293 263 Y C 1.742 177.531 175.900 -0.186 0.000 1.124 263 Y CA 1.795 59.674 58.100 -0.370 0.000 1.178 263 Y CB 0.599 38.889 38.460 -0.283 0.000 1.010 263 Y HN 0.458 nan 8.280 nan 0.000 0.536 264 Q N -3.038 116.732 119.800 -0.050 0.000 2.167 264 Q HA 0.330 4.670 4.340 0.000 0.000 0.251 264 Q C 1.336 177.226 176.000 -0.184 0.000 0.768 264 Q CA 0.558 56.274 55.803 -0.145 0.000 0.944 264 Q CB 0.884 29.633 28.738 0.019 0.000 1.179 264 Q HN 0.257 nan 8.270 nan 0.000 0.478 265 G N 1.169 109.821 108.800 -0.246 0.000 2.176 265 G HA2 -0.261 3.699 3.960 0.000 0.000 0.232 265 G HA3 -0.261 3.699 3.960 0.000 0.000 0.232 265 G C 0.103 174.482 174.900 -0.869 0.000 0.986 265 G CA -0.046 44.796 45.100 -0.429 0.000 0.643 265 G HN 0.925 nan 8.290 nan 0.000 0.522 266 C N -2.860 115.886 119.300 -0.923 0.000 3.288 266 C HA 0.899 5.359 4.460 0.000 0.000 0.318 266 C C 1.831 176.464 174.990 -0.596 0.000 1.356 266 C CA -0.106 58.428 59.018 -0.807 0.000 1.359 266 C CB 1.252 28.752 27.740 -0.400 0.000 1.688 266 C HN 1.631 nan 8.230 nan 0.000 0.467 267 A N 0.767 123.337 122.820 -0.417 0.000 1.917 267 A HA 0.241 4.561 4.320 0.000 0.000 0.219 267 A C 0.797 178.192 177.584 -0.315 0.000 1.182 267 A CA 2.234 53.977 52.037 -0.491 0.000 0.633 267 A CB -0.500 17.993 19.000 -0.845 0.000 0.819 267 A HN 1.463 nan 8.150 nan 0.000 0.448 268 V N -0.665 119.133 119.914 -0.193 0.000 2.612 268 V HA 0.460 4.580 4.120 0.000 0.000 0.301 268 V C -0.882 175.156 176.094 -0.094 0.000 1.059 268 V CA -0.264 61.986 62.300 -0.084 0.000 0.886 268 V CB 1.511 33.312 31.823 -0.037 0.000 1.007 268 V HN 0.526 nan 8.190 nan 0.000 0.426 269 M N 5.344 124.926 119.600 -0.029 0.000 2.181 269 M HA 0.616 5.096 4.480 0.000 0.000 0.323 269 M C -0.619 175.673 176.300 -0.012 0.000 1.004 269 M CA -0.030 55.226 55.300 -0.074 0.000 0.941 269 M CB 1.165 33.723 32.600 -0.069 0.000 1.579 269 M HN 0.561 nan 8.290 nan 0.000 0.427 270 N N 3.390 122.039 118.700 -0.085 0.000 2.524 270 N HA 0.329 5.069 4.740 0.000 0.000 0.283 270 N C -1.772 173.660 175.510 -0.130 0.000 1.142 270 N CA 0.104 53.175 53.050 0.035 0.000 0.984 270 N CB 0.535 38.984 38.487 -0.064 0.000 1.155 270 N HN 0.554 nan 8.380 nan 0.000 0.467 271 Y N -0.065 120.345 120.300 0.183 0.000 2.345 271 Y HA 0.259 4.809 4.550 0.000 0.000 0.331 271 Y C 0.619 176.579 175.900 0.100 0.000 0.959 271 Y CA -0.802 57.361 58.100 0.105 0.000 1.204 271 Y CB 1.016 39.511 38.460 0.058 0.000 1.135 271 Y HN 0.573 nan 8.280 nan 0.000 0.477 272 C N 0.113 119.477 119.300 0.106 0.000 2.533 272 C HA 0.021 4.481 4.460 0.000 0.000 0.272 272 C C 1.455 176.443 174.990 -0.003 0.000 1.371 272 C CA 0.158 59.208 59.018 0.053 0.000 1.758 272 C CB -0.380 27.271 27.740 -0.148 0.000 1.972 272 C HN 0.793 nan 8.230 nan 0.000 0.522 273 S N 0.495 116.188 115.700 -0.012 0.000 2.549 273 S HA 0.155 4.625 4.470 0.000 0.000 0.279 273 S C 1.046 175.615 174.600 -0.053 0.000 1.321 273 S CA -0.038 58.136 58.200 -0.043 0.000 1.054 273 S CB 1.053 64.231 63.200 -0.035 0.000 0.899 273 S HN 0.309 nan 8.310 nan 0.000 0.497 274 V N 3.869 123.745 119.914 -0.064 0.000 2.548 274 V HA -0.034 4.086 4.120 0.000 0.000 0.249 274 V C 1.195 177.239 176.094 -0.083 0.000 1.055 274 V CA 1.873 64.129 62.300 -0.073 0.000 1.065 274 V CB -0.453 31.337 31.823 -0.056 0.000 0.681 274 V HN 0.927 nan 8.190 nan 0.000 0.462 275 D N 0.542 120.898 120.400 -0.074 0.000 2.355 275 D HA 0.058 4.698 4.640 0.000 0.000 0.253 275 D C 0.115 176.345 176.300 -0.118 0.000 1.187 275 D CA 0.353 54.307 54.000 -0.077 0.000 0.900 275 D CB 0.311 41.078 40.800 -0.055 0.000 0.915 275 D HN 0.355 nan 8.370 nan 0.000 0.516 276 V N 2.112 121.920 119.914 -0.175 0.000 2.487 276 V HA 0.114 4.234 4.120 0.000 0.000 0.298 276 V C -1.436 174.421 176.094 -0.395 0.000 1.028 276 V CA -1.389 60.705 62.300 -0.343 0.000 0.860 276 V CB 2.816 34.382 31.823 -0.428 0.000 0.991 276 V HN -0.136 nan 8.190 nan 0.000 0.427 277 P HA -0.083 nan 4.420 nan 0.000 0.216 277 P C 0.241 177.456 177.300 -0.142 0.000 1.153 277 P CA 1.185 64.213 63.100 -0.121 0.000 0.844 277 P CB 0.027 31.813 31.700 0.144 0.000 0.787 278 Y N -2.045 118.105 120.300 -0.250 0.000 2.295 278 Y HA 0.485 5.034 4.550 -0.000 0.000 0.331 278 Y C 2.037 177.774 175.900 -0.271 0.000 1.311 278 Y CA -0.500 57.251 58.100 -0.582 0.000 1.430 278 Y CB -0.910 37.067 38.460 -0.805 0.000 1.339 278 Y HN -0.328 nan 8.280 nan 0.000 0.552 279 T N -0.579 113.938 114.554 -0.062 0.000 3.042 279 T HA 0.196 4.546 4.350 0.000 0.000 0.245 279 T C -0.005 174.851 174.700 0.261 0.000 1.029 279 T CA 0.191 62.248 62.100 -0.071 0.000 1.120 279 T CB -0.047 68.654 68.868 -0.279 0.000 0.917 279 T HN 0.811 nan 8.240 nan 0.000 0.467 280 R N -0.384 120.293 120.500 0.296 0.000 2.716 280 R HA 0.593 4.933 4.340 0.000 0.000 0.271 280 R C -1.978 174.495 176.300 0.288 0.000 1.028 280 R CA -0.841 55.492 56.100 0.389 0.000 0.883 280 R CB 0.677 31.159 30.300 0.304 0.000 1.250 280 R HN 0.181 nan 8.270 nan 0.000 0.465 281 I N 1.235 121.978 120.570 0.288 0.000 2.569 281 I HA 0.410 4.580 4.170 0.000 0.000 0.296 281 I C -0.445 175.738 176.117 0.111 0.000 1.028 281 I CA -0.923 60.467 61.300 0.151 0.000 1.082 281 I CB 2.586 40.683 38.000 0.163 0.000 1.264 281 I HN 0.833 nan 8.210 nan 0.000 0.429 282 T N 1.084 115.663 114.554 0.041 0.000 2.848 282 T HA 0.464 4.814 4.350 0.000 0.000 0.285 282 T C -0.780 173.819 174.700 -0.168 0.000 0.995 282 T CA -0.779 61.280 62.100 -0.068 0.000 0.970 282 T CB 1.857 70.676 68.868 -0.082 0.000 0.976 282 T HN 0.660 nan 8.240 nan 0.000 0.441 283 E N 2.052 122.155 120.200 -0.161 0.000 2.101 283 E HA 0.228 4.578 4.350 0.000 0.000 0.260 283 E C 0.648 177.203 176.600 -0.075 0.000 0.897 283 E CA -0.772 55.598 56.400 -0.050 0.000 0.744 283 E CB 0.383 30.150 29.700 0.112 0.000 1.140 283 E HN 0.775 nan 8.360 nan 0.000 0.419 284 H N 4.271 123.308 119.070 -0.056 0.000 2.422 284 H HA -0.152 4.404 4.556 0.000 0.000 0.298 284 H C 1.627 176.987 175.328 0.054 0.000 1.098 284 H CA 1.850 57.947 56.048 0.082 0.000 1.315 284 H CB 0.336 30.065 29.762 -0.054 0.000 1.382 284 H HN 0.522 nan 8.280 nan 0.000 0.523 285 K N 0.533 120.955 120.400 0.036 0.000 2.283 285 K HA -0.147 4.173 4.320 0.000 0.000 0.202 285 K C 1.257 177.731 176.600 -0.210 0.000 1.048 285 K CA 1.207 57.443 56.287 -0.085 0.000 0.948 285 K CB -0.395 32.035 32.500 -0.117 0.000 0.742 285 K HN 0.245 nan 8.250 nan 0.000 0.458 286 Y N 0.191 120.395 120.300 -0.159 0.000 2.639 286 Y HA 0.007 4.557 4.550 -0.000 0.000 0.297 286 Y C 0.868 176.664 175.900 -0.172 0.000 1.151 286 Y CA 0.624 58.609 58.100 -0.191 0.000 1.335 286 Y CB -0.093 38.224 38.460 -0.239 0.000 0.994 286 Y HN 0.011 nan 8.280 nan 0.000 0.548 287 F N -2.131 117.867 119.950 0.082 0.000 2.765 287 F HA 0.077 4.604 4.527 0.000 0.000 0.302 287 F C 1.019 176.697 175.800 -0.203 0.000 1.111 287 F CA 0.175 58.120 58.000 -0.092 0.000 1.359 287 F CB 0.308 39.228 39.000 -0.133 0.000 1.097 287 F HN -0.271 nan 8.300 nan 0.000 0.577 288 S N 0.451 115.995 115.700 -0.259 0.000 2.422 288 S HA 0.175 4.645 4.470 0.000 0.000 0.226 288 S C -1.762 172.281 174.600 -0.928 0.000 1.242 288 S CA -0.884 56.672 58.200 -1.074 0.000 1.231 288 S CB 0.166 62.869 63.200 -0.828 0.000 1.067 288 S HN -0.049 nan 8.310 nan 0.000 0.462 289 P HA -0.141 nan 4.420 nan 0.000 0.217 289 P C 1.294 178.563 177.300 -0.052 0.000 1.151 289 P CA 1.159 64.223 63.100 -0.060 0.000 0.849 289 P CB -0.329 31.507 31.700 0.226 0.000 0.787 290 W N 0.315 121.655 121.300 0.066 0.000 2.747 290 W HA 0.116 4.776 4.660 -0.001 0.000 0.244 290 W C 0.135 176.645 176.519 -0.015 0.000 1.270 290 W CA -0.187 57.177 57.345 0.032 0.000 1.333 290 W CB -1.054 28.434 29.460 0.047 0.000 1.139 290 W HN -0.026 nan 8.180 nan 0.000 0.662 291 E N 0.892 120.809 120.200 -0.472 0.000 2.244 291 E HA 0.200 4.550 4.350 0.000 0.000 0.266 291 E C -0.655 175.700 176.600 -0.409 0.000 0.914 291 E CA -0.994 55.161 56.400 -0.408 0.000 0.794 291 E CB 1.601 31.004 29.700 -0.496 0.000 1.210 291 E HN -0.163 nan 8.360 nan 0.000 0.414 292 Q N 2.253 121.776 119.800 -0.461 0.000 2.312 292 Q HA 0.262 4.602 4.340 0.000 0.000 0.263 292 Q C -1.531 174.091 176.000 -0.630 0.000 0.995 292 Q CA -0.497 55.059 55.803 -0.410 0.000 0.853 292 Q CB 1.184 29.792 28.738 -0.218 0.000 1.300 292 Q HN 0.615 nan 8.270 nan 0.000 0.448 293 H N 3.155 122.150 119.070 -0.125 0.000 2.877 293 H HA 0.166 4.722 4.556 0.000 0.000 0.347 293 H C -0.261 175.028 175.328 -0.065 0.000 1.042 293 H CA -0.529 55.462 56.048 -0.095 0.000 1.276 293 H CB 1.702 31.397 29.762 -0.111 0.000 1.681 293 H HN 0.617 nan 8.280 nan 0.000 0.521 294 D N 2.481 122.931 120.400 0.083 0.000 2.077 294 D HA -0.056 4.584 4.640 0.000 0.000 0.196 294 D C 1.367 177.703 176.300 0.060 0.000 0.986 294 D CA 1.003 55.033 54.000 0.051 0.000 0.829 294 D CB 0.031 40.848 40.800 0.029 0.000 0.983 294 D HN 0.645 nan 8.370 nan 0.000 0.453 295 G N -0.370 108.460 108.800 0.050 0.000 2.444 295 G HA2 0.341 4.301 3.960 0.000 0.000 0.268 295 G HA3 0.341 4.301 3.960 0.000 0.000 0.268 295 G C -0.600 174.322 174.900 0.037 0.000 1.203 295 G CA -0.139 44.983 45.100 0.035 0.000 0.835 295 G HN 0.089 nan 8.290 nan 0.000 0.543 296 S N 0.146 115.894 115.700 0.080 0.000 2.552 296 S HA 0.472 4.942 4.470 0.000 0.000 0.314 296 S C -0.201 174.401 174.600 0.003 0.000 1.099 296 S CA -0.623 57.617 58.200 0.066 0.000 1.070 296 S CB 1.166 64.476 63.200 0.184 0.000 0.998 296 S HN 0.476 nan 8.310 nan 0.000 0.474 297 V N 4.783 124.651 119.914 -0.077 0.000 2.498 297 V HA 0.479 4.599 4.120 0.000 0.000 0.279 297 V C 0.133 176.127 176.094 -0.166 0.000 1.048 297 V CA -0.382 61.832 62.300 -0.143 0.000 0.967 297 V CB 0.562 32.257 31.823 -0.213 0.000 0.988 297 V HN 1.012 nan 8.190 nan 0.000 0.473 298 C N 4.128 123.220 119.300 -0.346 0.000 3.080 298 C HA 0.736 5.196 4.460 0.000 0.000 0.307 298 C C -1.262 173.571 174.990 -0.262 0.000 1.311 298 C CA -0.890 57.840 59.018 -0.481 0.000 1.533 298 C CB 2.032 29.075 27.740 -1.163 0.000 1.970 298 C HN 0.726 nan 8.230 nan 0.000 0.467 299 Y N 1.200 121.309 120.300 -0.318 0.000 2.361 299 Y HA 0.406 4.957 4.550 0.000 0.000 0.328 299 Y C 0.068 175.950 175.900 -0.029 0.000 1.044 299 Y CA -1.066 56.991 58.100 -0.072 0.000 1.085 299 Y CB 1.161 39.681 38.460 0.099 0.000 1.194 299 Y HN 0.531 nan 8.280 nan 0.000 0.438 300 K N 2.310 122.790 120.400 0.133 0.000 2.218 300 K HA 0.308 4.628 4.320 0.000 0.000 0.276 300 K C -0.292 176.316 176.600 0.015 0.000 1.022 300 K CA -0.545 55.695 56.287 -0.078 0.000 0.946 300 K CB 1.421 33.767 32.500 -0.256 0.000 1.000 300 K HN 0.599 nan 8.250 nan 0.000 0.468 301 E N 3.182 123.308 120.200 -0.122 0.000 2.185 301 E HA 0.198 4.548 4.350 0.000 0.000 0.261 301 E C -1.565 174.876 176.600 -0.265 0.000 0.879 301 E CA -0.695 55.703 56.400 -0.004 0.000 0.756 301 E CB 0.737 30.576 29.700 0.233 0.000 1.152 301 E HN 0.375 nan 8.360 nan 0.000 0.416 302 Y N 1.548 121.804 120.300 -0.074 0.000 2.341 302 Y HA 0.310 4.860 4.550 0.000 0.000 0.338 302 Y C 0.417 176.221 175.900 -0.159 0.000 0.965 302 Y CA -0.874 57.176 58.100 -0.084 0.000 1.108 302 Y CB 2.053 40.484 38.460 -0.047 0.000 1.180 302 Y HN 0.280 nan 8.280 nan 0.000 0.458 303 S N 4.104 119.782 115.700 -0.037 0.000 2.537 303 S HA 0.647 5.117 4.470 0.000 0.000 0.275 303 S C -0.187 174.403 174.600 -0.018 0.000 1.272 303 S CA -0.504 57.646 58.200 -0.084 0.000 1.050 303 S CB 0.258 63.333 63.200 -0.209 0.000 0.961 303 S HN 0.743 nan 8.310 nan 0.000 0.496 304 R N 1.218 121.732 120.500 0.023 0.000 2.922 304 R HA 0.667 5.007 4.340 0.000 0.000 0.256 304 R C -0.867 175.498 176.300 0.109 0.000 1.138 304 R CA -1.029 55.104 56.100 0.055 0.000 0.995 304 R CB 1.280 31.613 30.300 0.055 0.000 1.226 304 R HN 0.635 nan 8.270 nan 0.000 0.481 305 A N 0.680 123.567 122.820 0.111 0.000 2.401 305 A HA 0.223 4.543 4.320 0.000 0.000 0.259 305 A C -0.041 177.637 177.584 0.155 0.000 1.103 305 A CA -0.292 51.834 52.037 0.148 0.000 0.789 305 A CB 0.311 19.385 19.000 0.122 0.000 1.035 305 A HN 0.701 nan 8.150 nan 0.000 0.491 306 C N 2.712 122.138 119.300 0.209 0.000 2.585 306 C HA 0.494 4.954 4.460 0.000 0.000 0.406 306 C C 0.372 175.446 174.990 0.140 0.000 1.312 306 C CA -0.040 59.098 59.018 0.201 0.000 1.924 306 C CB -1.095 26.817 27.740 0.287 0.000 2.578 306 C HN 0.879 nan 8.230 nan 0.000 0.580 307 E N 2.223 122.480 120.200 0.096 0.000 2.392 307 E HA 0.191 4.542 4.350 0.000 0.000 0.269 307 E C 0.510 177.127 176.600 0.028 0.000 0.924 307 E CA -0.434 55.998 56.400 0.053 0.000 0.784 307 E CB 1.272 30.999 29.700 0.046 0.000 1.292 307 E HN 0.781 nan 8.360 nan 0.000 0.447 308 E N 1.019 121.211 120.200 -0.013 0.000 2.333 308 E HA -0.246 4.104 4.350 0.000 0.000 0.200 308 E C 0.644 177.238 176.600 -0.009 0.000 1.010 308 E CA 1.187 57.559 56.400 -0.047 0.000 0.841 308 E CB -0.017 29.625 29.700 -0.096 0.000 0.757 308 E HN 0.308 nan 8.360 nan 0.000 0.508 309 N N 1.072 119.779 118.700 0.013 0.000 2.402 309 N HA -0.022 4.718 4.740 0.000 0.000 0.174 309 N C 0.068 175.603 175.510 0.042 0.000 1.027 309 N CA 0.389 53.454 53.050 0.025 0.000 0.891 309 N CB 0.023 38.525 38.487 0.025 0.000 1.016 309 N HN 0.171 nan 8.380 nan 0.000 0.439 310 D N 1.328 121.762 120.400 0.057 0.000 2.364 310 D HA 0.051 4.691 4.640 0.000 0.000 0.236 310 D C 0.656 176.995 176.300 0.065 0.000 1.221 310 D CA 0.265 54.319 54.000 0.088 0.000 0.891 310 D CB 1.188 42.058 40.800 0.117 0.000 1.190 310 D HN 0.033 nan 8.370 nan 0.000 0.449 311 I N 2.423 123.048 120.570 0.092 0.000 2.441 311 I HA 0.124 4.294 4.170 0.000 0.000 0.287 311 I C -1.979 174.040 176.117 -0.164 0.000 1.049 311 I CA -1.726 59.527 61.300 -0.077 0.000 1.381 311 I CB 1.049 38.976 38.000 -0.122 0.000 1.409 311 I HN 0.025 nan 8.210 nan 0.000 0.523 312 P HA 0.130 nan 4.420 nan 0.000 0.282 312 P C -0.938 176.080 177.300 -0.470 0.000 1.262 312 P CA 0.215 63.050 63.100 -0.442 0.000 0.773 312 P CB 0.859 31.948 31.700 -1.018 0.000 0.879 313 Y N 1.953 122.289 120.300 0.061 0.000 2.543 313 Y HA 0.191 4.741 4.550 0.000 0.000 0.249 313 Y C 0.636 176.601 175.900 0.107 0.000 1.081 313 Y CA 0.819 58.937 58.100 0.031 0.000 1.336 313 Y CB -0.293 38.212 38.460 0.075 0.000 1.208 313 Y HN 0.173 nan 8.280 nan 0.000 0.502 314 Y N 2.058 122.806 120.300 0.745 0.000 2.330 314 Y HA 0.410 4.960 4.550 -0.000 0.000 0.336 314 Y C -2.537 173.674 175.900 0.518 0.000 1.036 314 Y CA -3.850 54.669 58.100 0.698 0.000 1.125 314 Y CB 0.209 39.127 38.460 0.763 0.000 1.194 314 Y HN -0.053 nan 8.280 nan 0.000 0.469 315 P HA 0.283 nan 4.420 nan 0.000 0.285 315 P C 0.325 177.469 177.300 -0.261 0.000 1.259 315 P CA -0.230 62.525 63.100 -0.575 0.000 0.794 315 P CB 1.502 32.554 31.700 -1.081 0.000 0.940 316 I N 2.190 122.671 120.570 -0.149 0.000 2.333 316 I HA -0.083 4.087 4.170 0.000 0.000 0.246 316 I C 1.105 177.132 176.117 -0.150 0.000 1.106 316 I CA 0.356 61.602 61.300 -0.089 0.000 1.411 316 I CB -0.414 37.620 38.000 0.056 0.000 1.082 316 I HN 0.416 nan 8.210 nan 0.000 0.420 317 R N 1.632 122.113 120.500 -0.031 0.000 3.516 317 R HA -0.219 4.121 4.340 0.000 0.000 0.271 317 R C 0.097 176.376 176.300 -0.035 0.000 1.098 317 R CA 0.385 56.483 56.100 -0.003 0.000 0.732 317 R CB -2.349 27.866 30.300 -0.142 0.000 1.152 317 R HN 0.643 nan 8.270 nan 0.000 0.455 318 Q N 0.016 119.805 119.800 -0.019 0.000 2.407 318 Q HA 0.211 4.551 4.340 0.000 0.000 0.214 318 Q C 1.334 177.339 176.000 0.008 0.000 1.043 318 Q CA -0.286 55.503 55.803 -0.023 0.000 0.983 318 Q CB 0.502 29.230 28.738 -0.016 0.000 1.211 318 Q HN 0.252 nan 8.270 nan 0.000 0.564 319 M N 1.072 120.671 119.600 -0.002 0.000 2.204 319 M HA -0.268 4.212 4.480 0.000 0.000 0.255 319 M C 1.646 177.951 176.300 0.009 0.000 1.073 319 M CA 2.950 58.250 55.300 0.001 0.000 1.084 319 M CB -1.032 31.566 32.600 -0.004 0.000 1.289 319 M HN 0.978 nan 8.290 nan 0.000 0.419 320 G N -0.639 108.170 108.800 0.014 0.000 2.459 320 G HA2 -0.264 3.696 3.960 0.000 0.000 0.217 320 G HA3 -0.264 3.696 3.960 0.000 0.000 0.217 320 G C 1.066 175.977 174.900 0.020 0.000 1.183 320 G CA 1.337 46.446 45.100 0.015 0.000 0.776 320 G HN 0.609 nan 8.290 nan 0.000 0.552 321 E N -0.111 120.115 120.200 0.043 0.000 2.160 321 E HA -0.083 4.267 4.350 0.000 0.000 0.195 321 E C 2.617 179.239 176.600 0.035 0.000 0.991 321 E CA 0.922 57.347 56.400 0.041 0.000 0.810 321 E CB -0.150 29.632 29.700 0.136 0.000 0.742 321 E HN 0.263 nan 8.360 nan 0.000 0.466 322 M N -0.101 119.536 119.600 0.063 0.000 2.117 322 M HA -0.054 4.426 4.480 0.000 0.000 0.262 322 M C 2.272 178.570 176.300 -0.002 0.000 1.065 322 M CA 1.574 56.903 55.300 0.047 0.000 1.114 322 M CB -1.197 31.424 32.600 0.034 0.000 1.361 322 M HN 0.193 nan 8.290 nan 0.000 0.408 323 A N 0.058 122.866 122.820 -0.020 0.000 1.873 323 A HA -0.111 4.209 4.320 0.000 0.000 0.215 323 A C 2.225 179.759 177.584 -0.084 0.000 1.186 323 A CA 1.236 53.240 52.037 -0.054 0.000 0.616 323 A CB -0.920 18.047 19.000 -0.054 0.000 0.823 323 A HN 0.405 nan 8.150 nan 0.000 0.442 324 L N -0.354 120.834 121.223 -0.059 0.000 2.012 324 L HA -0.146 4.194 4.340 0.000 0.000 0.210 324 L C 2.259 179.120 176.870 -0.015 0.000 1.073 324 L CA 2.277 57.082 54.840 -0.058 0.000 0.748 324 L CB -0.824 41.245 42.059 0.017 0.000 0.891 324 L HN 0.375 nan 8.230 nan 0.000 0.431 325 L N -0.156 121.065 121.223 -0.004 0.000 2.013 325 L HA -0.242 4.098 4.340 0.000 0.000 0.212 325 L C 2.445 179.331 176.870 0.028 0.000 1.073 325 L CA 2.139 57.000 54.840 0.035 0.000 0.753 325 L CB -0.925 41.132 42.059 -0.003 0.000 0.890 325 L HN 0.407 nan 8.230 nan 0.000 0.432 326 E N -0.104 120.074 120.200 -0.036 0.000 2.130 326 E HA -0.254 4.096 4.350 0.000 0.000 0.196 326 E C 2.144 178.666 176.600 -0.129 0.000 0.998 326 E CA 1.597 57.955 56.400 -0.070 0.000 0.806 326 E CB -0.104 29.549 29.700 -0.078 0.000 0.738 326 E HN 0.525 nan 8.360 nan 0.000 0.459 327 K N -1.146 119.105 120.400 -0.248 0.000 2.147 327 K HA -0.149 4.171 4.320 0.000 0.000 0.205 327 K C 1.937 178.346 176.600 -0.317 0.000 1.049 327 K CA 1.347 57.356 56.287 -0.463 0.000 0.936 327 K CB -0.175 31.728 32.500 -0.995 0.000 0.722 327 K HN 0.299 nan 8.250 nan 0.000 0.446 328 Y N 0.899 121.162 120.300 -0.061 0.000 2.286 328 Y HA -0.069 4.481 4.550 0.000 0.000 0.293 328 Y C 2.065 177.931 175.900 -0.057 0.000 1.124 328 Y CA 0.505 58.587 58.100 -0.030 0.000 1.178 328 Y CB -0.069 38.412 38.460 0.035 0.000 1.010 328 Y HN -0.070 nan 8.280 nan 0.000 0.536 329 L N -0.423 120.869 121.223 0.115 0.000 2.042 329 L HA -0.278 4.062 4.340 0.000 0.000 0.210 329 L C 2.609 179.534 176.870 0.092 0.000 1.076 329 L CA 1.883 56.789 54.840 0.111 0.000 0.749 329 L CB -0.836 41.220 42.059 -0.005 0.000 0.893 329 L HN 0.304 nan 8.230 nan 0.000 0.432 330 S N -0.423 115.278 115.700 0.003 0.000 2.428 330 S HA -0.099 4.371 4.470 0.000 0.000 0.230 330 S C 1.966 176.562 174.600 -0.007 0.000 1.014 330 S CA 0.526 58.724 58.200 -0.003 0.000 0.957 330 S CB -0.413 62.760 63.200 -0.046 0.000 0.784 330 S HN 0.342 nan 8.310 nan 0.000 0.499 331 L N 1.157 122.342 121.223 -0.064 0.000 2.017 331 L HA -0.040 4.300 4.340 0.000 0.000 0.208 331 L C 3.211 180.065 176.870 -0.028 0.000 1.073 331 L CA 1.383 56.140 54.840 -0.138 0.000 0.745 331 L CB -0.892 40.888 42.059 -0.465 0.000 0.894 331 L HN 0.509 nan 8.230 nan 0.000 0.432 332 A N -0.540 122.305 122.820 0.042 0.000 2.024 332 A HA -0.258 4.062 4.320 0.000 0.000 0.220 332 A C 2.035 179.738 177.584 0.197 0.000 1.164 332 A CA 1.731 53.895 52.037 0.212 0.000 0.643 332 A CB -0.427 18.620 19.000 0.079 0.000 0.806 332 A HN 0.368 nan 8.150 nan 0.000 0.451 333 E N 0.431 120.742 120.200 0.185 0.000 2.338 333 E HA -0.076 4.274 4.350 0.000 0.000 0.197 333 E C 0.594 177.261 176.600 0.111 0.000 1.007 333 E CA 0.807 57.306 56.400 0.166 0.000 0.849 333 E CB -0.052 29.734 29.700 0.144 0.000 0.774 333 E HN 0.577 nan 8.360 nan 0.000 0.506 334 N N 0.404 119.164 118.700 0.101 0.000 2.251 334 N HA 0.065 4.805 4.740 0.000 0.000 0.217 334 N C -0.444 175.121 175.510 0.091 0.000 1.124 334 N CA 0.054 53.153 53.050 0.082 0.000 0.843 334 N CB 0.609 39.136 38.487 0.067 0.000 1.024 334 N HN 0.131 nan 8.380 nan 0.000 0.501 335 E N -0.707 119.554 120.200 0.101 0.000 2.250 335 E HA 0.318 4.668 4.350 0.000 0.000 0.265 335 E C 0.944 177.551 176.600 0.013 0.000 1.033 335 E CA -0.185 56.261 56.400 0.078 0.000 0.888 335 E CB 1.163 30.925 29.700 0.103 0.000 1.151 335 E HN 0.172 nan 8.360 nan 0.000 0.412 336 T N -1.406 113.134 114.554 -0.023 0.000 3.058 336 T HA 0.176 4.526 4.350 0.000 0.000 0.247 336 T C 0.542 175.181 174.700 -0.103 0.000 0.987 336 T CA -0.261 61.817 62.100 -0.036 0.000 1.062 336 T CB 0.189 69.056 68.868 -0.003 0.000 1.048 336 T HN 0.227 nan 8.240 nan 0.000 0.468 337 N N 1.102 119.675 118.700 -0.212 0.000 2.610 337 N HA 0.510 5.250 4.740 0.000 0.000 0.309 337 N C -1.258 173.662 175.510 -0.984 0.000 1.536 337 N CA -0.091 52.718 53.050 -0.402 0.000 0.954 337 N CB 1.452 39.810 38.487 -0.214 0.000 1.310 337 N HN 0.503 nan 8.380 nan 0.000 0.502 338 I N -0.372 119.668 120.570 -0.883 0.000 2.769 338 I HA 0.380 4.550 4.170 0.000 0.000 0.298 338 I C -1.114 174.551 176.117 -0.753 0.000 1.128 338 I CA -0.309 60.386 61.300 -1.008 0.000 1.031 338 I CB 2.279 39.752 38.000 -0.877 0.000 1.235 338 I HN -0.162 nan 8.210 nan 0.000 0.423 339 T N 6.274 120.391 114.554 -0.728 0.000 2.879 339 T HA 0.521 4.871 4.350 0.000 0.000 0.290 339 T C -0.922 173.451 174.700 -0.544 0.000 0.993 339 T CA -0.206 61.630 62.100 -0.441 0.000 0.975 339 T CB 0.785 69.615 68.868 -0.063 0.000 0.981 339 T HN 0.207 nan 8.240 nan 0.000 0.439 340 F N 2.714 122.437 119.950 -0.379 0.000 2.404 340 F HA 0.664 5.191 4.527 -0.000 0.000 0.339 340 F C 0.562 176.373 175.800 0.018 0.000 1.105 340 F CA -0.659 57.213 58.000 -0.215 0.000 1.087 340 F CB 1.354 40.157 39.000 -0.328 0.000 1.143 340 F HN 0.367 nan 8.300 nan 0.000 0.491 341 V N -0.054 120.015 119.914 0.258 0.000 3.147 341 V HA 1.031 5.151 4.120 0.000 0.000 0.306 341 V C -0.224 175.962 176.094 0.152 0.000 1.209 341 V CA -0.555 61.864 62.300 0.199 0.000 1.023 341 V CB 1.097 32.993 31.823 0.122 0.000 1.059 341 V HN 1.395 nan 8.190 nan 0.000 0.435 342 G N 2.941 111.810 108.800 0.116 0.000 2.757 342 G HA2 -0.131 3.829 3.960 0.000 0.000 0.638 342 G HA3 -0.131 3.829 3.960 0.000 0.000 0.638 342 G C 0.305 175.254 174.900 0.083 0.000 1.344 342 G CA 0.537 45.676 45.100 0.065 0.000 0.855 342 G HN 1.872 nan 8.290 nan 0.000 0.537 343 R N -0.488 120.033 120.500 0.036 0.000 2.096 343 R HA 0.050 4.390 4.340 0.000 0.000 0.235 343 R C 2.361 178.745 176.300 0.140 0.000 1.127 343 R CA 1.921 58.050 56.100 0.047 0.000 0.968 343 R CB -0.289 29.988 30.300 -0.039 0.000 0.861 343 R HN 0.464 nan 8.270 nan 0.000 0.440 344 L N 0.551 121.844 121.223 0.117 0.000 2.168 344 L HA 0.137 4.477 4.340 0.000 0.000 0.203 344 L C 2.664 179.665 176.870 0.219 0.000 1.078 344 L CA 0.934 55.873 54.840 0.164 0.000 0.780 344 L CB -0.550 41.525 42.059 0.027 0.000 0.939 344 L HN 0.437 nan 8.230 nan 0.000 0.451 345 G N -0.554 108.369 108.800 0.205 0.000 2.470 345 G HA2 -0.229 3.731 3.960 0.000 0.000 0.220 345 G HA3 -0.229 3.731 3.960 0.000 0.000 0.220 345 G C 1.383 176.473 174.900 0.318 0.000 1.121 345 G CA 1.491 46.770 45.100 0.297 0.000 0.766 345 G HN 0.460 nan 8.290 nan 0.000 0.553 346 T N -5.811 108.914 114.554 0.285 0.000 3.087 346 T HA 0.185 4.535 4.350 0.000 0.000 0.283 346 T C 0.676 175.530 174.700 0.257 0.000 0.956 346 T CA -0.053 62.206 62.100 0.265 0.000 0.894 346 T CB 0.013 69.012 68.868 0.217 0.000 1.160 346 T HN 0.544 nan 8.240 nan 0.000 0.532 347 Y N 1.981 122.359 120.300 0.130 0.000 3.477 347 Y HA -0.228 4.322 4.550 0.000 0.000 0.216 347 Y C -0.430 175.517 175.900 0.079 0.000 1.296 347 Y CA -0.020 58.146 58.100 0.111 0.000 1.535 347 Y CB -1.901 36.595 38.460 0.060 0.000 1.482 347 Y HN 0.487 nan 8.280 nan 0.000 0.597 348 R N 0.660 121.158 120.500 -0.003 0.000 2.686 348 R HA 0.379 4.719 4.340 0.000 0.000 0.283 348 R C -1.163 175.153 176.300 0.027 0.000 0.978 348 R CA -1.079 55.006 56.100 -0.026 0.000 0.897 348 R CB 1.575 31.893 30.300 0.029 0.000 1.192 348 R HN 0.229 nan 8.270 nan 0.000 0.457 349 Y N 4.052 124.346 120.300 -0.010 0.000 2.531 349 Y HA 0.276 4.826 4.550 -0.000 0.000 0.347 349 Y C -1.018 174.923 175.900 0.068 0.000 1.024 349 Y CA -0.061 58.081 58.100 0.070 0.000 1.306 349 Y CB 0.340 38.878 38.460 0.131 0.000 1.149 349 Y HN 0.340 nan 8.280 nan 0.000 0.527 350 L N 6.499 127.459 121.223 -0.438 0.000 2.341 350 L HA 0.350 4.690 4.340 0.000 0.000 0.278 350 L C -0.366 176.319 176.870 -0.307 0.000 1.005 350 L CA -1.130 53.587 54.840 -0.205 0.000 0.818 350 L CB 1.421 43.420 42.059 -0.100 0.000 1.259 350 L HN 0.601 nan 8.230 nan 0.000 0.418 351 D N 2.230 122.590 120.400 -0.067 0.000 2.361 351 D HA 0.132 4.772 4.640 0.000 0.000 0.239 351 D C 1.144 177.295 176.300 -0.248 0.000 1.200 351 D CA -0.129 53.793 54.000 -0.131 0.000 0.915 351 D CB 1.038 41.758 40.800 -0.133 0.000 1.170 351 D HN 0.484 nan 8.370 nan 0.000 0.444 352 M N 0.435 119.827 119.600 -0.348 0.000 2.082 352 M HA -0.197 4.283 4.480 0.000 0.000 0.258 352 M C 1.724 177.750 176.300 -0.457 0.000 1.069 352 M CA 1.534 56.598 55.300 -0.393 0.000 1.102 352 M CB -0.385 31.977 32.600 -0.396 0.000 1.336 352 M HN 0.456 nan 8.290 nan 0.000 0.404 353 D N 0.460 120.448 120.400 -0.685 0.000 2.097 353 D HA -0.130 4.510 4.640 0.000 0.000 0.195 353 D C 1.856 178.048 176.300 -0.181 0.000 0.989 353 D CA 1.620 55.375 54.000 -0.409 0.000 0.827 353 D CB -0.759 39.742 40.800 -0.498 0.000 0.966 353 D HN 0.294 nan 8.370 nan 0.000 0.456 354 V N 1.251 121.064 119.914 -0.168 0.000 2.358 354 V HA -0.215 3.905 4.120 0.000 0.000 0.246 354 V C 2.818 178.871 176.094 -0.069 0.000 1.047 354 V CA 2.107 64.364 62.300 -0.071 0.000 1.035 354 V CB -1.030 30.778 31.823 -0.026 0.000 0.658 354 V HN 0.293 nan 8.190 nan 0.000 0.452 355 T N 0.691 115.188 114.554 -0.096 0.000 2.635 355 T HA -0.204 4.146 4.350 0.000 0.000 0.267 355 T C 1.827 176.481 174.700 -0.078 0.000 1.040 355 T CA 2.144 64.204 62.100 -0.066 0.000 1.156 355 T CB -0.344 68.495 68.868 -0.049 0.000 0.863 355 T HN 0.359 nan 8.240 nan 0.000 0.430 356 I N 1.315 121.803 120.570 -0.136 0.000 2.179 356 I HA -0.208 3.963 4.170 0.000 0.000 0.242 356 I C 2.979 179.007 176.117 -0.148 0.000 1.088 356 I CA 1.174 62.379 61.300 -0.158 0.000 1.357 356 I CB -0.630 37.258 38.000 -0.186 0.000 1.051 356 I HN 0.208 nan 8.210 nan 0.000 0.409 357 A N 0.703 123.466 122.820 -0.093 0.000 1.892 357 A HA -0.268 4.052 4.320 0.000 0.000 0.218 357 A C 2.221 179.771 177.584 -0.056 0.000 1.188 357 A CA 2.051 54.050 52.037 -0.063 0.000 0.631 357 A CB -0.716 18.275 19.000 -0.015 0.000 0.822 357 A HN 0.485 nan 8.150 nan 0.000 0.447 358 E N -0.534 119.642 120.200 -0.039 0.000 2.150 358 E HA -0.065 4.285 4.350 0.000 0.000 0.193 358 E C 2.277 178.853 176.600 -0.040 0.000 0.985 358 E CA 0.798 57.188 56.400 -0.017 0.000 0.814 358 E CB -0.260 29.447 29.700 0.012 0.000 0.752 358 E HN 0.640 nan 8.360 nan 0.000 0.466 359 A N 1.132 123.907 122.820 -0.075 0.000 1.930 359 A HA -0.125 4.195 4.320 0.000 0.000 0.217 359 A C 2.173 179.668 177.584 -0.148 0.000 1.175 359 A CA 0.868 52.836 52.037 -0.116 0.000 0.627 359 A CB -0.522 18.407 19.000 -0.118 0.000 0.815 359 A HN 0.111 nan 8.150 nan 0.000 0.443 360 L N -0.619 120.507 121.223 -0.163 0.000 2.046 360 L HA -0.200 4.140 4.340 0.000 0.000 0.208 360 L C 2.571 179.391 176.870 -0.084 0.000 1.077 360 L CA 1.840 56.586 54.840 -0.156 0.000 0.747 360 L CB -0.415 41.532 42.059 -0.188 0.000 0.896 360 L HN 0.371 nan 8.230 nan 0.000 0.432 361 K N 0.129 120.496 120.400 -0.054 0.000 2.025 361 K HA -0.129 4.191 4.320 0.000 0.000 0.207 361 K C 1.986 178.586 176.600 0.000 0.000 1.049 361 K CA 1.999 58.277 56.287 -0.015 0.000 0.933 361 K CB -0.602 31.900 32.500 0.004 0.000 0.714 361 K HN 0.079 nan 8.250 nan 0.000 0.438 362 T N 0.588 115.136 114.554 -0.011 0.000 2.635 362 T HA -0.182 4.168 4.350 0.000 0.000 0.267 362 T C 1.816 176.503 174.700 -0.022 0.000 1.040 362 T CA 1.780 63.884 62.100 0.006 0.000 1.156 362 T CB -0.666 68.190 68.868 -0.021 0.000 0.863 362 T HN 0.429 nan 8.240 nan 0.000 0.430 363 A N 1.189 123.941 122.820 -0.112 0.000 1.940 363 A HA -0.177 4.143 4.320 0.000 0.000 0.219 363 A C 2.233 179.836 177.584 0.031 0.000 1.176 363 A CA 2.040 54.023 52.037 -0.089 0.000 0.631 363 A CB -0.596 18.327 19.000 -0.128 0.000 0.814 363 A HN 0.669 nan 8.150 nan 0.000 0.446 364 E N -0.119 120.091 120.200 0.016 0.000 2.047 364 E HA -0.117 4.233 4.350 0.000 0.000 0.191 364 E C 1.898 178.525 176.600 0.045 0.000 0.987 364 E CA 1.421 57.840 56.400 0.030 0.000 0.799 364 E CB -0.149 29.561 29.700 0.016 0.000 0.752 364 E HN 0.300 nan 8.360 nan 0.000 0.449 365 V N 0.888 120.837 119.914 0.058 0.000 2.332 365 V HA -0.266 3.854 4.120 0.000 0.000 0.248 365 V C 2.240 178.381 176.094 0.078 0.000 1.055 365 V CA 2.104 64.443 62.300 0.065 0.000 1.038 365 V CB -0.796 31.076 31.823 0.081 0.000 0.651 365 V HN 0.413 nan 8.190 nan 0.000 0.450 366 Y N 0.413 120.708 120.300 -0.009 0.000 2.145 366 Y HA -0.225 4.325 4.550 0.000 0.000 0.286 366 Y C 2.210 178.089 175.900 -0.034 0.000 1.145 366 Y CA 1.692 59.773 58.100 -0.032 0.000 1.148 366 Y CB -0.362 38.105 38.460 0.011 0.000 0.981 366 Y HN 0.149 nan 8.280 nan 0.000 0.507 367 L N 0.045 121.252 121.223 -0.026 0.000 2.083 367 L HA -0.272 4.068 4.340 0.000 0.000 0.209 367 L C 2.137 178.940 176.870 -0.110 0.000 1.083 367 L CA 1.440 56.231 54.840 -0.080 0.000 0.752 367 L CB -0.657 41.434 42.059 0.053 0.000 0.899 367 L HN 0.239 nan 8.230 nan 0.000 0.433 368 N N -0.412 118.250 118.700 -0.064 0.000 2.120 368 N HA -0.176 4.564 4.740 0.000 0.000 0.188 368 N C 2.134 177.591 175.510 -0.088 0.000 1.024 368 N CA 1.626 54.645 53.050 -0.052 0.000 0.852 368 N CB -0.479 37.998 38.487 -0.016 0.000 1.003 368 N HN 0.362 nan 8.380 nan 0.000 0.424 369 S N 1.061 116.684 115.700 -0.128 0.000 2.374 369 S HA -0.111 4.359 4.470 0.000 0.000 0.227 369 S C 2.009 176.492 174.600 -0.195 0.000 1.037 369 S CA 0.932 59.044 58.200 -0.147 0.000 1.024 369 S CB -0.674 62.433 63.200 -0.155 0.000 0.861 369 S HN 0.307 nan 8.310 nan 0.000 0.456 370 L N 0.847 121.882 121.223 -0.313 0.000 2.093 370 L HA -0.038 4.302 4.340 0.000 0.000 0.208 370 L C 3.189 179.996 176.870 -0.105 0.000 1.085 370 L CA 1.622 56.325 54.840 -0.227 0.000 0.755 370 L CB -1.215 40.678 42.059 -0.277 0.000 0.904 370 L HN 0.489 nan 8.230 nan 0.000 0.435 371 T N -0.934 113.570 114.554 -0.083 0.000 2.812 371 T HA -0.134 4.216 4.350 0.000 0.000 0.264 371 T C 1.268 175.949 174.700 -0.032 0.000 1.042 371 T CA 1.373 63.450 62.100 -0.039 0.000 1.140 371 T CB -0.124 68.731 68.868 -0.022 0.000 0.870 371 T HN 0.241 nan 8.240 nan 0.000 0.445 372 D N 1.716 122.093 120.400 -0.037 0.000 2.336 372 D HA 0.114 4.754 4.640 0.000 0.000 0.229 372 D C 0.584 176.870 176.300 -0.023 0.000 1.061 372 D CA 0.093 54.079 54.000 -0.024 0.000 0.875 372 D CB -0.498 40.291 40.800 -0.018 0.000 0.904 372 D HN 0.423 nan 8.370 nan 0.000 0.525 373 N N 1.336 120.016 118.700 -0.033 0.000 2.710 373 N HA -0.176 4.564 4.740 0.000 0.000 0.249 373 N C -0.405 175.093 175.510 -0.021 0.000 1.059 373 N CA 0.722 53.756 53.050 -0.027 0.000 0.720 373 N CB -0.413 38.066 38.487 -0.013 0.000 0.983 373 N HN 0.363 nan 8.380 nan 0.000 0.544 374 Q N -0.014 119.769 119.800 -0.028 0.000 2.195 374 Q HA 0.538 4.878 4.340 0.000 0.000 0.250 374 Q C -1.954 174.040 176.000 -0.009 0.000 0.988 374 Q CA -1.262 54.534 55.803 -0.012 0.000 0.911 374 Q CB 0.814 29.547 28.738 -0.007 0.000 1.258 374 Q HN 0.144 nan 8.270 nan 0.000 0.475 375 P HA 0.184 nan 4.420 nan 0.000 0.279 375 P C -0.726 176.598 177.300 0.041 0.000 1.239 375 P CA -0.535 62.584 63.100 0.031 0.000 0.789 375 P CB 0.567 32.290 31.700 0.039 0.000 0.933 376 M N 5.248 124.887 119.600 0.066 0.000 2.184 376 M HA 0.303 4.783 4.480 0.000 0.000 0.351 376 M C -2.309 174.049 176.300 0.096 0.000 1.395 376 M CA -1.927 53.424 55.300 0.085 0.000 1.117 376 M CB -0.452 32.202 32.600 0.089 0.000 1.708 376 M HN 0.160 nan 8.290 nan 0.000 0.468 377 P HA 0.009 nan 4.420 nan 0.000 0.270 377 P C 0.348 177.688 177.300 0.067 0.000 1.227 377 P CA -0.425 62.732 63.100 0.095 0.000 0.788 377 P CB 0.400 32.172 31.700 0.121 0.000 0.926 378 V N -0.472 119.460 119.914 0.031 0.000 2.725 378 V HA 0.034 4.154 4.120 0.000 0.000 0.247 378 V C 0.479 176.358 176.094 -0.358 0.000 1.058 378 V CA 1.325 63.532 62.300 -0.155 0.000 1.080 378 V CB -0.695 31.044 31.823 -0.141 0.000 0.713 378 V HN 0.379 nan 8.190 nan 0.000 0.465 379 F N -0.326 119.709 119.950 0.141 0.000 2.532 379 F HA 0.433 4.960 4.527 -0.000 0.000 0.321 379 F C 1.003 176.867 175.800 0.107 0.000 1.089 379 F CA -0.324 57.757 58.000 0.135 0.000 0.926 379 F CB 1.825 40.897 39.000 0.120 0.000 1.168 379 F HN -0.159 nan 8.300 nan 0.000 0.459 380 T N -1.507 113.228 114.554 0.301 0.000 3.054 380 T HA 0.389 4.739 4.350 0.000 0.000 0.255 380 T C -0.236 174.557 174.700 0.156 0.000 1.035 380 T CA -0.167 62.047 62.100 0.190 0.000 0.941 380 T CB -0.121 68.835 68.868 0.147 0.000 1.026 380 T HN 0.362 nan 8.240 nan 0.000 0.533 381 V N 0.496 120.520 119.914 0.183 0.000 3.130 381 V HA 0.704 4.824 4.120 0.000 0.000 0.310 381 V C -0.582 175.550 176.094 0.063 0.000 1.158 381 V CA -0.954 61.412 62.300 0.110 0.000 1.029 381 V CB 2.230 34.117 31.823 0.107 0.000 1.057 381 V HN 0.351 nan 8.190 nan 0.000 0.436 382 S N 1.609 117.321 115.700 0.020 0.000 2.531 382 S HA 0.364 4.834 4.470 0.000 0.000 0.279 382 S C 0.452 174.999 174.600 -0.089 0.000 1.305 382 S CA 0.263 58.447 58.200 -0.027 0.000 1.058 382 S CB 0.911 64.105 63.200 -0.010 0.000 0.899 382 S HN 1.221 nan 8.310 nan 0.000 0.493 383 V N 2.973 122.779 119.914 -0.181 0.000 3.294 383 V HA 0.475 4.595 4.120 0.000 0.000 0.255 383 V C 1.166 177.155 176.094 -0.175 0.000 1.528 383 V CA 0.338 62.496 62.300 -0.236 0.000 1.086 383 V CB -1.056 30.451 31.823 -0.528 0.000 0.906 383 V HN 0.766 nan 8.190 nan 0.000 0.433 384 G N 0.000 108.705 108.800 -0.158 0.000 5.446 384 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 384 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 384 G CA 0.000 45.041 45.100 -0.099 0.000 0.502 384 G HN 0.000 nan 8.290 nan 0.000 0.925