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 3gf4_1_B DATA FIRST_RESID 2 DATA SEQUENCE KSKKILIVGA GFSGAVIGRQ LAEKGHQVHI IDQRDHIGGN SYDARDSETN DATA SEQUENCE VMVHVYGPHI FHTDNETVWN YINKHAEMMP YVNRVKATVN GQVFSLPINL DATA SEQUENCE HTINQFFSKT CSPDEARALI AEKGDSTIAD PQTFEEQALR 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 0.000 176.693 176.600 0.156 0.000 0.988 2 K CA 0.000 56.335 56.287 0.080 0.000 0.838 2 K CB 0.000 32.543 32.500 0.071 0.000 1.064 3 S N 2.920 118.705 115.700 0.142 0.000 2.474 3 S HA 0.326 4.798 4.470 0.003 0.000 0.276 3 S C -0.342 174.438 174.600 0.300 0.000 1.227 3 S CA -0.449 57.887 58.200 0.227 0.000 1.050 3 S CB 0.139 63.410 63.200 0.118 0.000 0.939 3 S HN 0.308 nan 8.310 nan 0.000 0.490 4 K N 3.618 124.308 120.400 0.483 0.000 2.095 4 K HA 0.348 4.670 4.320 0.003 0.000 0.252 4 K C -0.467 176.288 176.600 0.259 0.000 0.977 4 K CA -0.664 55.776 56.287 0.254 0.000 0.900 4 K CB 0.969 33.541 32.500 0.119 0.000 1.060 4 K HN 0.526 nan 8.250 nan 0.000 0.449 5 K N 1.988 122.523 120.400 0.226 0.000 2.262 5 K HA 0.339 4.660 4.320 0.003 0.000 0.282 5 K C -0.457 176.373 176.600 0.382 0.000 1.066 5 K CA -0.237 56.221 56.287 0.284 0.000 0.901 5 K CB 0.547 33.169 32.500 0.203 0.000 1.089 5 K HN 0.341 nan 8.250 nan 0.000 0.476 6 I N 4.844 125.629 120.570 0.357 0.000 2.436 6 I HA 0.257 4.429 4.170 0.003 0.000 0.289 6 I C -0.853 175.280 176.117 0.026 0.000 1.010 6 I CA -1.076 60.349 61.300 0.209 0.000 1.098 6 I CB 1.325 39.425 38.000 0.167 0.000 1.266 6 I HN 0.433 nan 8.210 nan 0.000 0.434 7 L N 8.033 129.053 121.223 -0.337 0.000 2.282 7 L HA 0.602 4.943 4.340 0.003 0.000 0.288 7 L C -0.709 176.014 176.870 -0.246 0.000 1.033 7 L CA 0.010 54.497 54.840 -0.589 0.000 0.807 7 L CB 0.940 42.295 42.059 -1.173 0.000 1.209 7 L HN 0.369 nan 8.230 nan 0.000 0.423 8 I N 5.893 126.348 120.570 -0.191 0.000 2.418 8 I HA 0.329 4.500 4.170 0.003 0.000 0.287 8 I C -0.829 175.166 176.117 -0.204 0.000 1.008 8 I CA -0.937 60.289 61.300 -0.123 0.000 1.104 8 I CB 2.004 39.953 38.000 -0.085 0.000 1.264 8 I HN 0.223 nan 8.210 nan 0.000 0.438 9 V N 5.419 125.180 119.914 -0.256 0.000 2.334 9 V HA 0.764 4.885 4.120 0.003 0.000 0.267 9 V C 0.451 176.343 176.094 -0.336 0.000 1.040 9 V CA -0.222 61.874 62.300 -0.341 0.000 0.866 9 V CB 0.556 32.021 31.823 -0.596 0.000 1.019 9 V HN 1.068 nan 8.190 nan 0.000 0.468 10 G N 4.067 112.715 108.800 -0.254 0.000 2.931 10 G HA2 0.351 4.313 3.960 0.003 0.000 0.675 10 G HA3 0.351 4.313 3.960 0.003 0.000 0.675 10 G C -0.254 174.542 174.900 -0.173 0.000 1.339 10 G CA -0.252 44.714 45.100 -0.224 0.000 0.866 10 G HN 1.242 nan 8.290 nan 0.000 0.616 11 A N 1.189 123.911 122.820 -0.163 0.000 2.630 11 A HA 0.780 5.102 4.320 0.003 0.000 0.290 11 A C 1.358 178.850 177.584 -0.153 0.000 1.267 11 A CA 1.177 53.130 52.037 -0.139 0.000 0.950 11 A CB -0.139 18.789 19.000 -0.120 0.000 1.144 11 A HN 2.035 nan 8.150 nan 0.000 0.527 12 G N -1.335 107.372 108.800 -0.156 0.000 2.509 12 G HA2 0.415 4.376 3.960 0.003 0.000 0.269 12 G HA3 0.415 4.376 3.960 0.003 0.000 0.269 12 G C 0.564 175.356 174.900 -0.181 0.000 1.416 12 G CA -0.468 44.525 45.100 -0.178 0.000 1.052 12 G HN 0.154 nan 8.290 nan 0.000 0.542 13 F N -0.028 119.892 119.950 -0.051 0.000 2.126 13 F HA -0.116 4.413 4.527 0.002 0.000 0.299 13 F C 3.216 178.973 175.800 -0.071 0.000 1.096 13 F CA 1.797 59.773 58.000 -0.041 0.000 1.255 13 F CB -0.021 38.967 39.000 -0.021 0.000 0.997 13 F HN 0.237 nan 8.300 nan 0.000 0.479 14 S N -0.063 115.691 115.700 0.091 0.000 2.348 14 S HA -0.151 4.320 4.470 0.003 0.000 0.221 14 S C 2.448 177.010 174.600 -0.063 0.000 1.033 14 S CA 1.276 59.477 58.200 0.002 0.000 1.010 14 S CB -1.192 62.002 63.200 -0.011 0.000 0.891 14 S HN 0.508 nan 8.310 nan 0.000 0.442 15 G N 1.433 110.182 108.800 -0.084 0.000 2.459 15 G HA2 -0.120 3.841 3.960 0.003 0.000 0.217 15 G HA3 -0.120 3.841 3.960 0.003 0.000 0.217 15 G C 1.588 176.421 174.900 -0.111 0.000 1.183 15 G CA 1.096 46.126 45.100 -0.117 0.000 0.776 15 G HN 0.586 nan 8.290 nan 0.000 0.552 16 A N -0.056 122.711 122.820 -0.088 0.000 1.877 16 A HA 0.072 4.393 4.320 0.003 0.000 0.216 16 A C 2.630 180.187 177.584 -0.045 0.000 1.186 16 A CA 2.006 53.998 52.037 -0.074 0.000 0.620 16 A CB -0.731 18.209 19.000 -0.100 0.000 0.822 16 A HN 0.284 nan 8.150 nan 0.000 0.443 17 V N 0.091 119.997 119.914 -0.012 0.000 2.358 17 V HA -0.238 3.883 4.120 0.003 0.000 0.246 17 V C 2.423 178.461 176.094 -0.094 0.000 1.047 17 V CA 1.920 64.213 62.300 -0.011 0.000 1.035 17 V CB -0.673 31.124 31.823 -0.043 0.000 0.658 17 V HN 0.552 nan 8.190 nan 0.000 0.452 18 I N 0.703 121.170 120.570 -0.172 0.000 2.179 18 I HA -0.169 4.003 4.170 0.003 0.000 0.242 18 I C 2.615 178.579 176.117 -0.255 0.000 1.088 18 I CA 1.722 62.838 61.300 -0.306 0.000 1.357 18 I CB -0.922 36.759 38.000 -0.533 0.000 1.051 18 I HN 0.402 nan 8.210 nan 0.000 0.409 19 G N 0.629 109.318 108.800 -0.186 0.000 2.446 19 G HA2 -0.335 3.627 3.960 0.003 0.000 0.217 19 G HA3 -0.335 3.627 3.960 0.003 0.000 0.217 19 G C 1.727 176.574 174.900 -0.088 0.000 1.168 19 G CA 0.978 46.006 45.100 -0.120 0.000 0.771 19 G HN 0.187 nan 8.290 nan 0.000 0.551 20 R N 0.170 120.632 120.500 -0.063 0.000 2.081 20 R HA -0.019 4.322 4.340 0.003 0.000 0.235 20 R C 2.706 178.974 176.300 -0.052 0.000 1.131 20 R CA 1.430 57.502 56.100 -0.046 0.000 0.960 20 R CB -0.595 29.721 30.300 0.026 0.000 0.856 20 R HN 0.270 nan 8.270 nan 0.000 0.436 21 Q N 0.263 120.049 119.800 -0.023 0.000 2.096 21 Q HA -0.121 4.220 4.340 0.003 0.000 0.204 21 Q C 2.163 178.162 176.000 -0.001 0.000 0.982 21 Q CA 1.671 57.472 55.803 -0.004 0.000 0.850 21 Q CB -0.226 28.499 28.738 -0.020 0.000 0.901 21 Q HN 0.426 nan 8.270 nan 0.000 0.422 22 L N -0.495 120.727 121.223 -0.001 0.000 2.209 22 L HA 0.049 4.390 4.340 0.003 0.000 0.207 22 L C 2.383 179.287 176.870 0.057 0.000 1.094 22 L CA 0.639 55.560 54.840 0.136 0.000 0.790 22 L CB -0.625 41.541 42.059 0.179 0.000 0.932 22 L HN 0.037 nan 8.230 nan 0.000 0.447 23 A N 0.226 122.982 122.820 -0.106 0.000 1.972 23 A HA -0.216 4.105 4.320 0.003 0.000 0.219 23 A C 2.149 179.451 177.584 -0.470 0.000 1.169 23 A CA 1.560 53.412 52.037 -0.308 0.000 0.635 23 A CB -0.375 18.319 19.000 -0.510 0.000 0.810 23 A HN 0.430 nan 8.150 nan 0.000 0.446 24 E N -0.783 119.209 120.200 -0.348 0.000 2.427 24 E HA -0.035 4.317 4.350 0.003 0.000 0.196 24 E C 0.689 177.255 176.600 -0.057 0.000 1.028 24 E CA 0.448 56.758 56.400 -0.150 0.000 0.864 24 E CB 0.159 29.834 29.700 -0.042 0.000 0.813 24 E HN 0.306 nan 8.360 nan 0.000 0.514 25 K N -0.664 119.679 120.400 -0.095 0.000 2.537 25 K HA 0.161 4.483 4.320 0.003 0.000 0.206 25 K C 0.502 176.899 176.600 -0.337 0.000 1.041 25 K CA 0.438 56.645 56.287 -0.133 0.000 1.090 25 K CB 1.496 33.966 32.500 -0.050 0.000 0.833 25 K HN 0.195 nan 8.250 nan 0.000 0.493 26 G N 1.763 110.415 108.800 -0.247 0.000 2.157 26 G HA2 -0.206 3.755 3.960 0.003 0.000 0.248 26 G HA3 -0.206 3.755 3.960 0.003 0.000 0.248 26 G C -0.025 174.721 174.900 -0.258 0.000 0.979 26 G CA -0.098 44.872 45.100 -0.217 0.000 0.650 26 G HN 0.385 nan 8.290 nan 0.000 0.529 27 H N 0.395 119.502 119.070 0.062 0.000 2.551 27 H HA 0.420 4.977 4.556 0.003 0.000 0.358 27 H C 0.645 176.028 175.328 0.093 0.000 1.151 27 H CA 0.074 56.179 56.048 0.095 0.000 1.374 27 H CB 0.635 30.479 29.762 0.137 0.000 1.473 27 H HN 0.412 nan 8.280 nan 0.000 0.574 28 Q N 1.470 121.422 119.800 0.254 0.000 2.361 28 Q HA 0.319 4.661 4.340 0.003 0.000 0.250 28 Q C -0.652 175.480 176.000 0.219 0.000 1.023 28 Q CA -0.417 55.502 55.803 0.193 0.000 0.915 28 Q CB 0.978 29.815 28.738 0.166 0.000 1.238 28 Q HN 0.254 nan 8.270 nan 0.000 0.451 29 V N 3.083 123.106 119.914 0.181 0.000 2.347 29 V HA 0.183 4.305 4.120 0.003 0.000 0.280 29 V C -0.460 175.760 176.094 0.209 0.000 1.021 29 V CA -0.652 61.749 62.300 0.168 0.000 0.847 29 V CB 1.016 32.894 31.823 0.093 0.000 0.990 29 V HN 0.747 nan 8.190 nan 0.000 0.444 30 H N 5.804 124.930 119.070 0.092 0.000 2.581 30 H HA 0.585 5.142 4.556 0.003 0.000 0.308 30 H C -0.940 174.383 175.328 -0.008 0.000 1.040 30 H CA -0.815 55.277 56.048 0.074 0.000 1.231 30 H CB 1.011 30.876 29.762 0.171 0.000 1.396 30 H HN 0.564 nan 8.280 nan 0.000 0.467 31 I N 7.759 128.360 120.570 0.051 0.000 2.377 31 I HA 0.260 4.432 4.170 0.003 0.000 0.293 31 I C 0.065 176.081 176.117 -0.170 0.000 0.987 31 I CA -0.786 60.454 61.300 -0.100 0.000 1.185 31 I CB 1.576 39.548 38.000 -0.048 0.000 1.341 31 I HN 0.493 nan 8.210 nan 0.000 0.455 32 I N 2.237 122.663 120.570 -0.240 0.000 2.846 32 I HA 0.703 4.875 4.170 0.003 0.000 0.307 32 I C -1.359 174.664 176.117 -0.156 0.000 1.053 32 I CA -0.513 60.671 61.300 -0.193 0.000 1.050 32 I CB 2.624 40.488 38.000 -0.226 0.000 1.239 32 I HN 0.460 nan 8.210 nan 0.000 0.439 33 D N 3.123 123.445 120.400 -0.131 0.000 2.927 33 D HA 0.098 4.739 4.640 0.003 0.000 0.219 33 D C -0.041 176.178 176.300 -0.135 0.000 1.248 33 D CA -0.326 53.581 54.000 -0.153 0.000 0.861 33 D CB 2.407 43.099 40.800 -0.179 0.000 1.677 33 D HN 0.880 nan 8.370 nan 0.000 0.511 34 Q N 1.859 121.577 119.800 -0.136 0.000 2.369 34 Q HA 0.038 4.380 4.340 0.003 0.000 0.206 34 Q C 0.362 176.280 176.000 -0.138 0.000 0.963 34 Q CA 0.444 56.182 55.803 -0.108 0.000 0.894 34 Q CB 0.540 29.227 28.738 -0.084 0.000 0.965 34 Q HN 0.192 nan 8.270 nan 0.000 0.475 35 R N 1.370 121.739 120.500 -0.218 0.000 2.531 35 R HA 0.061 4.403 4.340 0.003 0.000 0.260 35 R C 0.080 176.211 176.300 -0.282 0.000 1.144 35 R CA 0.243 56.166 56.100 -0.295 0.000 1.171 35 R CB 0.395 30.381 30.300 -0.522 0.000 1.199 35 R HN 0.258 nan 8.270 nan 0.000 0.594 36 D N -0.628 119.598 120.400 -0.290 0.000 2.388 36 D HA 0.041 4.683 4.640 0.003 0.000 0.221 36 D C -0.551 175.681 176.300 -0.114 0.000 1.133 36 D CA -0.075 53.839 54.000 -0.142 0.000 0.831 36 D CB -0.128 40.649 40.800 -0.039 0.000 0.962 36 D HN 0.591 nan 8.370 nan 0.000 0.502 37 H N -1.917 117.048 119.070 -0.174 0.000 3.017 37 H HA 0.519 5.077 4.556 0.002 0.000 0.346 37 H C -0.104 175.108 175.328 -0.195 0.000 1.286 37 H CA -1.346 54.573 56.048 -0.214 0.000 1.120 37 H CB 0.366 29.836 29.762 -0.487 0.000 1.860 37 H HN -0.043 nan 8.280 nan 0.000 0.542 38 I N -1.567 119.052 120.570 0.082 0.000 3.156 38 I HA 0.682 4.854 4.170 0.003 0.000 0.306 38 I C 1.254 177.472 176.117 0.169 0.000 1.048 38 I CA -0.094 61.232 61.300 0.043 0.000 1.207 38 I CB 0.651 38.671 38.000 0.034 0.000 1.456 38 I HN 1.117 nan 8.210 nan 0.000 0.616 39 G N 0.319 109.136 108.800 0.028 0.000 2.238 39 G HA2 0.071 4.033 3.960 0.003 0.000 0.217 39 G HA3 0.071 4.033 3.960 0.003 0.000 0.217 39 G C 0.889 175.764 174.900 -0.042 0.000 0.996 39 G CA 0.007 45.114 45.100 0.012 0.000 0.632 39 G HN 2.063 nan 8.290 nan 0.000 0.503 40 G N 0.696 109.461 108.800 -0.059 0.000 2.582 40 G HA2 -0.323 3.639 3.960 0.003 0.000 0.288 40 G HA3 -0.323 3.639 3.960 0.003 0.000 0.288 40 G C 0.531 175.352 174.900 -0.132 0.000 1.247 40 G CA 0.939 45.951 45.100 -0.147 0.000 0.972 40 G HN 1.235 nan 8.290 nan 0.000 0.557 41 N N 0.858 119.439 118.700 -0.200 0.000 2.515 41 N HA 0.221 4.963 4.740 0.003 0.000 0.191 41 N C 1.965 177.387 175.510 -0.147 0.000 1.182 41 N CA 1.107 54.047 53.050 -0.182 0.000 0.879 41 N CB 0.167 38.579 38.487 -0.126 0.000 0.984 41 N HN 0.356 nan 8.380 nan 0.000 0.453 42 S N -0.843 114.740 115.700 -0.195 0.000 2.548 42 S HA 0.030 4.501 4.470 0.003 0.000 0.215 42 S C 0.166 174.633 174.600 -0.223 0.000 0.976 42 S CA -0.478 57.440 58.200 -0.471 0.000 0.908 42 S CB -0.149 62.916 63.200 -0.225 0.000 0.781 42 S HN 0.435 nan 8.310 nan 0.000 0.519 43 Y N 4.677 124.936 120.300 -0.068 0.000 2.620 43 Y HA 0.183 4.734 4.550 0.002 0.000 0.330 43 Y C -0.074 175.757 175.900 -0.116 0.000 1.186 43 Y CA -0.660 57.416 58.100 -0.040 0.000 1.467 43 Y CB 0.092 38.586 38.460 0.056 0.000 1.262 43 Y HN 0.207 nan 8.280 nan 0.000 0.550 44 D N 3.940 124.006 120.400 -0.557 0.000 2.450 44 D HA 0.821 5.462 4.640 0.003 0.000 0.238 44 D C -1.472 174.321 176.300 -0.845 0.000 1.020 44 D CA -0.800 52.886 54.000 -0.523 0.000 1.010 44 D CB 1.697 42.400 40.800 -0.160 0.000 1.342 44 D HN 0.713 nan 8.370 nan 0.000 0.530 45 A N -0.247 122.256 122.820 -0.528 0.000 2.599 45 A HA 0.564 4.886 4.320 0.003 0.000 0.294 45 A C -1.057 176.382 177.584 -0.242 0.000 1.055 45 A CA -1.032 50.755 52.037 -0.417 0.000 0.683 45 A CB 1.293 20.015 19.000 -0.463 0.000 1.278 45 A HN 0.408 nan 8.150 nan 0.000 0.412 46 R N 1.306 121.702 120.500 -0.174 0.000 2.316 46 R HA 0.189 4.531 4.340 0.003 0.000 0.314 46 R C -0.716 175.499 176.300 -0.143 0.000 1.069 46 R CA -0.238 55.773 56.100 -0.149 0.000 0.959 46 R CB 0.626 30.863 30.300 -0.105 0.000 0.987 46 R HN 0.846 nan 8.270 nan 0.000 0.446 47 D N 1.334 121.631 120.400 -0.170 0.000 2.424 47 D HA -0.050 4.591 4.640 0.003 0.000 0.244 47 D C 1.077 177.313 176.300 -0.108 0.000 1.134 47 D CA 0.063 53.981 54.000 -0.138 0.000 0.881 47 D CB 1.070 41.773 40.800 -0.162 0.000 1.191 47 D HN 0.450 nan 8.370 nan 0.000 0.445 48 S N 2.743 118.400 115.700 -0.072 0.000 2.368 48 S HA -0.224 4.247 4.470 0.003 0.000 0.224 48 S C 1.753 176.324 174.600 -0.050 0.000 1.029 48 S CA 0.918 59.087 58.200 -0.052 0.000 0.988 48 S CB -0.450 62.731 63.200 -0.032 0.000 0.838 48 S HN 0.747 nan 8.310 nan 0.000 0.462 49 E N 1.501 121.671 120.200 -0.050 0.000 2.110 49 E HA -0.170 4.181 4.350 0.003 0.000 0.193 49 E C 1.871 178.440 176.600 -0.052 0.000 0.988 49 E CA 1.712 58.087 56.400 -0.041 0.000 0.804 49 E CB -0.166 29.514 29.700 -0.034 0.000 0.745 49 E HN 0.822 nan 8.360 nan 0.000 0.458 50 T N -3.233 111.268 114.554 -0.088 0.000 2.985 50 T HA 0.113 4.464 4.350 0.003 0.000 0.254 50 T C 0.696 175.285 174.700 -0.185 0.000 1.021 50 T CA 0.422 62.453 62.100 -0.117 0.000 0.957 50 T CB 0.047 68.820 68.868 -0.159 0.000 1.047 50 T HN 0.216 nan 8.240 nan 0.000 0.511 51 N N 0.099 118.692 118.700 -0.179 0.000 2.741 51 N HA -0.134 4.608 4.740 0.003 0.000 0.251 51 N C -0.619 174.606 175.510 -0.475 0.000 1.112 51 N CA 0.633 53.561 53.050 -0.205 0.000 0.750 51 N CB -1.855 36.616 38.487 -0.026 0.000 1.119 51 N HN 0.462 nan 8.380 nan 0.000 0.561 52 V N 1.155 120.742 119.914 -0.545 0.000 2.583 52 V HA 0.224 4.346 4.120 0.003 0.000 0.287 52 V C 0.974 176.875 176.094 -0.321 0.000 1.051 52 V CA -0.293 61.647 62.300 -0.600 0.000 1.010 52 V CB 1.300 32.840 31.823 -0.472 0.000 0.988 52 V HN 0.310 nan 8.190 nan 0.000 0.478 53 M N 7.329 126.797 119.600 -0.220 0.000 2.266 53 M HA 0.277 4.758 4.480 0.003 0.000 0.340 53 M C -0.705 175.547 176.300 -0.081 0.000 1.486 53 M CA 0.608 55.842 55.300 -0.110 0.000 1.209 53 M CB 0.344 32.933 32.600 -0.017 0.000 1.714 53 M HN 0.386 nan 8.290 nan 0.000 0.459 54 V N 6.126 125.934 119.914 -0.177 0.000 2.509 54 V HA 0.201 4.322 4.120 0.003 0.000 0.284 54 V C 0.079 176.130 176.094 -0.072 0.000 1.047 54 V CA -0.521 61.571 62.300 -0.348 0.000 0.952 54 V CB 0.879 32.352 31.823 -0.585 0.000 0.988 54 V HN 0.694 nan 8.190 nan 0.000 0.469 55 H N 3.404 122.448 119.070 -0.044 0.000 3.067 55 H HA 0.142 4.699 4.556 0.003 0.000 0.265 55 H C 0.876 176.117 175.328 -0.145 0.000 1.234 55 H CA -0.693 55.342 56.048 -0.023 0.000 1.452 55 H CB 1.160 30.971 29.762 0.081 0.000 1.527 55 H HN 0.496 nan 8.280 nan 0.000 0.486 56 V N 3.182 123.013 119.914 -0.138 0.000 2.392 56 V HA -0.289 3.832 4.120 0.003 0.000 0.249 56 V C 0.732 176.629 176.094 -0.329 0.000 1.059 56 V CA 1.757 63.886 62.300 -0.286 0.000 1.051 56 V CB -0.427 31.152 31.823 -0.406 0.000 0.658 56 V HN 0.762 nan 8.190 nan 0.000 0.455 57 Y N -0.116 120.284 120.300 0.166 0.000 2.720 57 Y HA 0.570 5.121 4.550 0.002 0.000 0.277 57 Y C 1.017 177.154 175.900 0.395 0.000 1.144 57 Y CA 0.253 58.559 58.100 0.343 0.000 1.221 57 Y CB 0.438 39.124 38.460 0.377 0.000 1.163 57 Y HN 0.295 nan 8.280 nan 0.000 0.537 58 G N 0.508 109.407 108.800 0.166 0.000 2.619 58 G HA2 -0.148 3.813 3.960 0.003 0.000 0.686 58 G HA3 -0.148 3.813 3.960 0.003 0.000 0.686 58 G C -3.140 172.005 174.900 0.408 0.000 1.256 58 G CA -1.673 43.592 45.100 0.275 0.000 0.826 58 G HN -0.070 nan 8.290 nan 0.000 0.619 59 P HA 0.255 nan 4.420 nan 0.000 0.261 59 P C -0.398 176.981 177.300 0.131 0.000 1.183 59 P CA 0.586 63.718 63.100 0.053 0.000 0.761 59 P CB 0.203 31.939 31.700 0.060 0.000 0.785 60 H N 3.134 122.227 119.070 0.039 0.000 2.887 60 H HA 0.332 4.889 4.556 0.003 0.000 0.300 60 H C -0.332 175.014 175.328 0.030 0.000 1.038 60 H CA -0.399 55.597 56.048 -0.086 0.000 1.352 60 H CB 0.339 29.858 29.762 -0.405 0.000 1.473 60 H HN 0.208 nan 8.280 nan 0.000 0.503 61 I N 3.718 124.379 120.570 0.151 0.000 2.312 61 I HA 0.106 4.278 4.170 0.003 0.000 0.290 61 I C 0.095 176.304 176.117 0.152 0.000 1.008 61 I CA -0.686 60.794 61.300 0.301 0.000 1.226 61 I CB -0.175 38.112 38.000 0.478 0.000 1.371 61 I HN 0.458 nan 8.210 nan 0.000 0.468 62 F N 7.528 127.603 119.950 0.209 0.000 2.472 62 F HA 0.252 4.781 4.527 0.003 0.000 0.364 62 F C 0.349 176.170 175.800 0.035 0.000 1.090 62 F CA 0.347 58.381 58.000 0.056 0.000 1.188 62 F CB 0.128 39.288 39.000 0.266 0.000 1.105 62 F HN 0.601 nan 8.300 nan 0.000 0.536 63 H N 1.496 120.372 119.070 -0.322 0.000 2.974 63 H HA 0.688 5.246 4.556 0.003 0.000 0.366 63 H C -0.917 174.150 175.328 -0.435 0.000 1.155 63 H CA -1.107 54.757 56.048 -0.306 0.000 1.186 63 H CB 1.830 31.133 29.762 -0.766 0.000 1.799 63 H HN 0.460 nan 8.280 nan 0.000 0.541 64 T N 0.423 115.007 114.554 0.051 0.000 2.830 64 T HA 0.194 4.545 4.350 0.003 0.000 0.322 64 T C -0.888 174.077 174.700 0.442 0.000 1.501 64 T CA -0.609 61.602 62.100 0.184 0.000 1.036 64 T CB 1.500 70.537 68.868 0.281 0.000 1.379 64 T HN 0.758 nan 8.240 nan 0.000 0.493 65 D N 1.476 122.137 120.400 0.435 0.000 2.398 65 D HA 0.130 4.772 4.640 0.003 0.000 0.210 65 D C 0.109 176.616 176.300 0.345 0.000 1.094 65 D CA 0.020 54.242 54.000 0.369 0.000 0.839 65 D CB 0.396 41.337 40.800 0.236 0.000 0.963 65 D HN 0.378 nan 8.370 nan 0.000 0.506 66 N N 1.750 120.620 118.700 0.285 0.000 2.527 66 N HA -0.014 4.727 4.740 0.003 0.000 0.236 66 N C 0.784 176.360 175.510 0.111 0.000 0.999 66 N CA 0.040 53.200 53.050 0.184 0.000 0.935 66 N CB 1.253 39.822 38.487 0.137 0.000 1.132 66 N HN -0.026 nan 8.380 nan 0.000 0.511 67 E N 1.796 122.041 120.200 0.074 0.000 2.204 67 E HA -0.121 4.231 4.350 0.003 0.000 0.194 67 E C 0.676 177.266 176.600 -0.017 0.000 0.989 67 E CA 1.137 57.454 56.400 -0.138 0.000 0.824 67 E CB 0.426 30.138 29.700 0.020 0.000 0.756 67 E HN 0.584 nan 8.360 nan 0.000 0.477 68 T N 0.144 114.728 114.554 0.050 0.000 2.684 68 T HA -0.157 4.195 4.350 0.003 0.000 0.267 68 T C 1.877 176.634 174.700 0.095 0.000 1.036 68 T CA 1.336 63.476 62.100 0.066 0.000 1.148 68 T CB -0.223 68.680 68.868 0.058 0.000 0.863 68 T HN 0.025 nan 8.240 nan 0.000 0.436 69 V N 0.632 120.604 119.914 0.097 0.000 2.255 69 V HA -0.182 3.939 4.120 0.003 0.000 0.247 69 V C 2.058 178.259 176.094 0.177 0.000 1.051 69 V CA 1.592 63.974 62.300 0.136 0.000 1.018 69 V CB -0.709 31.208 31.823 0.156 0.000 0.641 69 V HN 0.664 nan 8.190 nan 0.000 0.445 70 W N 1.127 122.365 121.300 -0.105 0.000 2.302 70 W HA -0.288 4.373 4.660 0.002 0.000 0.320 70 W C 2.435 178.843 176.519 -0.185 0.000 1.241 70 W CA 2.344 59.537 57.345 -0.253 0.000 1.264 70 W CB -0.411 28.631 29.460 -0.696 0.000 1.154 70 W HN 0.367 nan 8.180 nan 0.000 0.483 71 N N -0.330 118.360 118.700 -0.018 0.000 2.166 71 N HA -0.231 4.510 4.740 0.003 0.000 0.186 71 N C 1.447 176.899 175.510 -0.097 0.000 1.019 71 N CA 1.811 54.815 53.050 -0.077 0.000 0.856 71 N CB -1.393 37.097 38.487 0.004 0.000 0.993 71 N HN 0.363 nan 8.380 nan 0.000 0.426 72 Y N 2.241 122.481 120.300 -0.101 0.000 2.128 72 Y HA -0.172 4.380 4.550 0.002 0.000 0.284 72 Y C 2.256 178.128 175.900 -0.047 0.000 1.154 72 Y CA 1.656 59.729 58.100 -0.045 0.000 1.149 72 Y CB -0.248 38.219 38.460 0.010 0.000 0.976 72 Y HN 0.094 nan 8.280 nan 0.000 0.505 73 I N -1.847 118.718 120.570 -0.009 0.000 2.439 73 I HA -0.206 3.966 4.170 0.003 0.000 0.251 73 I C 1.693 177.598 176.117 -0.354 0.000 1.139 73 I CA 1.515 62.712 61.300 -0.172 0.000 1.438 73 I CB -0.695 37.073 38.000 -0.386 0.000 1.085 73 I HN 0.162 nan 8.210 nan 0.000 0.427 74 N N 2.027 120.433 118.700 -0.491 0.000 2.585 74 N HA -0.117 4.625 4.740 0.003 0.000 0.188 74 N C 1.412 176.703 175.510 -0.365 0.000 1.102 74 N CA 0.913 53.676 53.050 -0.478 0.000 0.920 74 N CB -0.091 38.077 38.487 -0.532 0.000 0.963 74 N HN 0.560 nan 8.380 nan 0.000 0.447 75 K N -0.447 119.712 120.400 -0.403 0.000 2.486 75 K HA 0.024 4.345 4.320 0.003 0.000 0.194 75 K C 0.604 176.775 176.600 -0.715 0.000 1.033 75 K CA 0.662 56.617 56.287 -0.553 0.000 1.004 75 K CB 0.254 32.335 32.500 -0.698 0.000 0.798 75 K HN 0.329 nan 8.250 nan 0.000 0.495 76 H N -1.980 116.920 119.070 -0.283 0.000 3.398 76 H HA 0.378 4.936 4.556 0.003 0.000 0.260 76 H C -0.412 174.802 175.328 -0.191 0.000 1.189 76 H CA 0.106 56.024 56.048 -0.215 0.000 1.145 76 H CB 1.382 31.026 29.762 -0.197 0.000 1.599 76 H HN 0.058 nan 8.280 nan 0.000 0.615 77 A N 0.836 123.560 122.820 -0.159 0.000 2.608 77 A HA 0.312 4.633 4.320 0.003 0.000 0.292 77 A C -1.237 176.199 177.584 -0.247 0.000 1.066 77 A CA -0.741 51.183 52.037 -0.189 0.000 0.676 77 A CB 1.922 20.795 19.000 -0.212 0.000 1.277 77 A HN 0.141 nan 8.150 nan 0.000 0.413 78 E N 1.861 121.920 120.200 -0.235 0.000 2.089 78 E HA 0.392 4.743 4.350 0.003 0.000 0.284 78 E C -0.582 175.835 176.600 -0.306 0.000 1.023 78 E CA -0.630 55.616 56.400 -0.257 0.000 0.819 78 E CB 0.367 29.931 29.700 -0.227 0.000 1.076 78 E HN 0.535 nan 8.360 nan 0.000 0.396 79 M N 4.411 123.816 119.600 -0.326 0.000 2.184 79 M HA 0.195 4.677 4.480 0.003 0.000 0.351 79 M C -0.243 175.965 176.300 -0.154 0.000 1.395 79 M CA 0.063 55.197 55.300 -0.276 0.000 1.117 79 M CB 0.491 32.843 32.600 -0.414 0.000 1.708 79 M HN 0.474 nan 8.290 nan 0.000 0.468 80 M N 5.283 124.765 119.600 -0.197 0.000 2.318 80 M HA 0.464 4.945 4.480 0.003 0.000 0.347 80 M C -2.128 174.246 176.300 0.123 0.000 1.175 80 M CA -2.660 52.515 55.300 -0.208 0.000 1.075 80 M CB 0.561 32.718 32.600 -0.739 0.000 1.614 80 M HN 0.230 nan 8.290 nan 0.000 0.456 81 P HA 0.316 nan 4.420 nan 0.000 0.275 81 P C -1.557 175.994 177.300 0.419 0.000 1.228 81 P CA 0.034 63.310 63.100 0.293 0.000 0.786 81 P CB 0.450 32.276 31.700 0.210 0.000 0.927 82 Y N 1.640 122.117 120.300 0.295 0.000 2.357 82 Y HA 0.439 4.990 4.550 0.002 0.000 0.319 82 Y C -2.064 174.027 175.900 0.318 0.000 1.225 82 Y CA -1.010 57.291 58.100 0.334 0.000 1.095 82 Y CB 1.115 39.832 38.460 0.427 0.000 1.302 82 Y HN 0.301 nan 8.280 nan 0.000 0.429 83 V N 6.456 126.111 119.914 -0.431 0.000 2.487 83 V HA 0.531 4.653 4.120 0.003 0.000 0.298 83 V C -1.129 174.684 176.094 -0.468 0.000 1.028 83 V CA -0.564 61.581 62.300 -0.258 0.000 0.860 83 V CB 1.419 33.222 31.823 -0.033 0.000 0.991 83 V HN 0.888 nan 8.190 nan 0.000 0.427 84 N N 5.534 124.190 118.700 -0.072 0.000 2.452 84 N HA 0.295 5.036 4.740 0.003 0.000 0.266 84 N C -0.381 175.163 175.510 0.056 0.000 1.209 84 N CA 0.385 53.507 53.050 0.119 0.000 0.929 84 N CB 0.317 39.105 38.487 0.502 0.000 1.063 84 N HN 0.744 nan 8.380 nan 0.000 0.472 85 R N 2.891 123.401 120.500 0.016 0.000 2.467 85 R HA 0.326 4.667 4.340 0.003 0.000 0.299 85 R C -1.150 175.143 176.300 -0.011 0.000 1.120 85 R CA -0.742 55.361 56.100 0.005 0.000 0.940 85 R CB 1.068 31.355 30.300 -0.022 0.000 1.161 85 R HN 0.263 nan 8.270 nan 0.000 0.506 86 V N 3.798 123.710 119.914 -0.002 0.000 2.546 86 V HA 0.313 4.435 4.120 0.003 0.000 0.284 86 V C 0.331 176.401 176.094 -0.039 0.000 1.050 86 V CA -0.548 61.724 62.300 -0.047 0.000 0.981 86 V CB 1.333 33.098 31.823 -0.095 0.000 0.990 86 V HN 0.448 nan 8.190 nan 0.000 0.474 87 K N 2.603 122.963 120.400 -0.067 0.000 2.221 87 K HA 0.889 5.210 4.320 0.003 0.000 0.243 87 K C -0.477 176.070 176.600 -0.088 0.000 0.968 87 K CA -0.549 55.697 56.287 -0.068 0.000 0.846 87 K CB 2.304 34.749 32.500 -0.092 0.000 1.141 87 K HN 0.809 nan 8.250 nan 0.000 0.434 88 A N 0.979 123.771 122.820 -0.047 0.000 2.398 88 A HA 0.534 4.856 4.320 0.003 0.000 0.301 88 A C -0.889 176.674 177.584 -0.035 0.000 1.041 88 A CA -0.596 51.396 52.037 -0.074 0.000 0.711 88 A CB 1.125 20.124 19.000 -0.001 0.000 1.240 88 A HN 0.484 nan 8.150 nan 0.000 0.420 89 T N 1.647 116.054 114.554 -0.246 0.000 2.749 89 T HA 0.588 4.939 4.350 0.003 0.000 0.287 89 T C -0.768 173.912 174.700 -0.034 0.000 0.970 89 T CA -0.281 61.719 62.100 -0.166 0.000 0.980 89 T CB 0.869 69.528 68.868 -0.347 0.000 0.924 89 T HN 1.143 nan 8.240 nan 0.000 0.456 90 V N 4.426 124.391 119.914 0.085 0.000 3.098 90 V HA 0.370 4.492 4.120 0.003 0.000 0.294 90 V C -1.232 174.911 176.094 0.082 0.000 1.351 90 V CA -0.913 61.413 62.300 0.043 0.000 0.999 90 V CB 2.010 33.776 31.823 -0.094 0.000 1.104 90 V HN 0.909 nan 8.190 nan 0.000 0.438 91 N N 3.761 122.473 118.700 0.020 0.000 2.740 91 N HA -0.170 4.571 4.740 0.003 0.000 0.248 91 N C 0.911 176.423 175.510 0.002 0.000 1.062 91 N CA 2.049 55.101 53.050 0.003 0.000 0.704 91 N CB -1.265 37.208 38.487 -0.023 0.000 0.968 91 N HN 1.983 nan 8.380 nan 0.000 0.547 92 G N -1.156 107.646 108.800 0.004 0.000 2.203 92 G HA2 -0.347 3.615 3.960 0.003 0.000 0.263 92 G HA3 -0.347 3.615 3.960 0.003 0.000 0.263 92 G C -0.073 174.787 174.900 -0.066 0.000 1.012 92 G CA 1.050 46.136 45.100 -0.022 0.000 0.749 92 G HN 0.624 nan 8.290 nan 0.000 0.512 93 Q N -1.665 118.091 119.800 -0.073 0.000 2.451 93 Q HA 0.675 5.016 4.340 0.003 0.000 0.281 93 Q C -0.687 175.153 176.000 -0.266 0.000 1.099 93 Q CA -1.005 54.645 55.803 -0.255 0.000 0.806 93 Q CB 3.039 31.495 28.738 -0.469 0.000 1.419 93 Q HN 0.179 nan 8.270 nan 0.000 0.427 94 V N 2.072 121.741 119.914 -0.408 0.000 2.417 94 V HA 0.558 4.679 4.120 0.003 0.000 0.291 94 V C -1.011 174.848 176.094 -0.391 0.000 1.024 94 V CA -0.426 61.713 62.300 -0.268 0.000 0.861 94 V CB 0.590 32.304 31.823 -0.182 0.000 0.985 94 V HN 0.551 nan 8.190 nan 0.000 0.436 95 F N 1.436 121.355 119.950 -0.052 0.000 2.611 95 F HA 0.669 5.196 4.527 0.000 0.000 0.324 95 F C 0.607 176.346 175.800 -0.102 0.000 1.061 95 F CA -0.693 57.267 58.000 -0.066 0.000 0.954 95 F CB 2.104 41.140 39.000 0.060 0.000 1.301 95 F HN 0.486 nan 8.300 nan 0.000 0.482 96 S N 1.522 117.272 115.700 0.085 0.000 2.616 96 S HA 0.813 5.284 4.470 0.003 0.000 0.277 96 S C -1.026 173.535 174.600 -0.065 0.000 1.234 96 S CA -0.611 57.597 58.200 0.013 0.000 1.028 96 S CB 0.978 64.198 63.200 0.033 0.000 0.988 96 S HN 0.589 nan 8.310 nan 0.000 0.522 97 L N 2.196 123.375 121.223 -0.074 0.000 2.370 97 L HA 0.605 4.947 4.340 0.003 0.000 0.266 97 L C -2.276 174.547 176.870 -0.080 0.000 1.002 97 L CA -2.653 52.105 54.840 -0.138 0.000 0.818 97 L CB 2.642 44.641 42.059 -0.101 0.000 1.325 97 L HN 0.564 nan 8.230 nan 0.000 0.418 98 P HA 0.183 nan 4.420 nan 0.000 0.277 98 P C -0.400 176.696 177.300 -0.340 0.000 1.271 98 P CA -0.409 62.491 63.100 -0.333 0.000 0.795 98 P CB 0.763 32.191 31.700 -0.454 0.000 1.101 99 I N 1.651 121.976 120.570 -0.408 0.000 2.671 99 I HA -0.072 4.100 4.170 0.003 0.000 0.285 99 I C 1.119 177.003 176.117 -0.389 0.000 1.148 99 I CA 0.714 61.734 61.300 -0.468 0.000 1.386 99 I CB -0.879 36.827 38.000 -0.490 0.000 1.406 99 I HN 0.469 nan 8.210 nan 0.000 0.540 100 N N 5.040 123.549 118.700 -0.319 0.000 3.091 100 N HA 0.285 5.026 4.740 0.003 0.000 0.329 100 N C 0.328 175.692 175.510 -0.244 0.000 1.430 100 N CA -0.892 51.986 53.050 -0.286 0.000 0.755 100 N CB 0.331 38.710 38.487 -0.180 0.000 1.626 100 N HN 0.235 nan 8.380 nan 0.000 0.614 101 L N -0.380 120.665 121.223 -0.296 0.000 2.141 101 L HA -0.014 4.328 4.340 0.003 0.000 0.209 101 L C 1.966 178.810 176.870 -0.043 0.000 1.094 101 L CA 1.849 56.496 54.840 -0.322 0.000 0.763 101 L CB -1.224 40.383 42.059 -0.752 0.000 0.908 101 L HN 0.827 nan 8.230 nan 0.000 0.437 102 H N -1.670 117.412 119.070 0.020 0.000 2.363 102 H HA -0.128 4.431 4.556 0.004 0.000 0.301 102 H C 1.733 177.173 175.328 0.188 0.000 1.074 102 H CA 1.373 57.594 56.048 0.289 0.000 1.354 102 H CB 0.418 30.389 29.762 0.348 0.000 1.397 102 H HN 0.370 nan 8.280 nan 0.000 0.516 103 T N 1.004 115.617 114.554 0.098 0.000 2.720 103 T HA -0.173 4.179 4.350 0.003 0.000 0.268 103 T C 2.094 176.851 174.700 0.096 0.000 1.037 103 T CA 1.554 63.674 62.100 0.033 0.000 1.144 103 T CB -0.216 68.472 68.868 -0.299 0.000 0.864 103 T HN 0.281 nan 8.240 nan 0.000 0.444 104 I N 1.296 121.897 120.570 0.051 0.000 2.163 104 I HA -0.155 4.016 4.170 0.003 0.000 0.240 104 I C 2.576 178.888 176.117 0.325 0.000 1.081 104 I CA 0.935 62.327 61.300 0.153 0.000 1.353 104 I CB -0.375 37.703 38.000 0.131 0.000 1.054 104 I HN 0.132 nan 8.210 nan 0.000 0.407 105 N N 0.609 119.487 118.700 0.297 0.000 2.094 105 N HA -0.279 4.463 4.740 0.003 0.000 0.191 105 N C 1.784 177.485 175.510 0.319 0.000 1.023 105 N CA 1.477 54.722 53.050 0.326 0.000 0.857 105 N CB -0.403 38.284 38.487 0.334 0.000 1.013 105 N HN 0.492 nan 8.380 nan 0.000 0.426 106 Q N -0.471 119.512 119.800 0.306 0.000 2.083 106 Q HA -0.104 4.238 4.340 0.003 0.000 0.198 106 Q C 2.034 178.215 176.000 0.302 0.000 0.969 106 Q CA 0.965 56.904 55.803 0.227 0.000 0.838 106 Q CB -0.235 28.534 28.738 0.052 0.000 0.900 106 Q HN 0.366 nan 8.270 nan 0.000 0.436 107 F N -0.150 119.962 119.950 0.271 0.000 2.146 107 F HA -0.084 4.444 4.527 0.002 0.000 0.298 107 F C 1.071 176.798 175.800 -0.121 0.000 1.096 107 F CA 1.258 59.341 58.000 0.138 0.000 1.275 107 F CB 0.034 38.908 39.000 -0.209 0.000 1.008 107 F HN 0.060 nan 8.300 nan 0.000 0.480 108 F N 0.089 120.282 119.950 0.404 0.000 2.732 108 F HA 0.188 4.717 4.527 0.002 0.000 0.303 108 F C 1.230 177.112 175.800 0.136 0.000 1.110 108 F CA 0.180 58.324 58.000 0.240 0.000 1.355 108 F CB -0.285 38.876 39.000 0.268 0.000 1.081 108 F HN -0.242 nan 8.300 nan 0.000 0.565 109 S N 0.961 116.818 115.700 0.261 0.000 3.631 109 S HA -0.177 4.294 4.470 0.003 0.000 0.366 109 S C 0.114 174.825 174.600 0.186 0.000 0.993 109 S CA 0.497 58.802 58.200 0.176 0.000 1.167 109 S CB -1.129 62.138 63.200 0.112 0.000 0.909 109 S HN 0.309 nan 8.310 nan 0.000 0.478 110 K N -0.258 120.279 120.400 0.228 0.000 2.316 110 K HA 0.621 4.942 4.320 0.003 0.000 0.234 110 K C 0.655 177.361 176.600 0.177 0.000 1.054 110 K CA -0.712 55.688 56.287 0.188 0.000 0.879 110 K CB 1.281 33.907 32.500 0.211 0.000 1.252 110 K HN 0.026 nan 8.250 nan 0.000 0.471 111 T N 0.531 115.173 114.554 0.145 0.000 3.442 111 T HA 0.152 4.504 4.350 0.003 0.000 0.295 111 T C -0.291 174.488 174.700 0.131 0.000 1.007 111 T CA -0.319 61.863 62.100 0.137 0.000 0.962 111 T CB -0.443 68.483 68.868 0.097 0.000 1.187 111 T HN 0.482 nan 8.240 nan 0.000 0.490 112 C N 3.634 123.019 119.300 0.140 0.000 2.611 112 C HA 0.405 4.867 4.460 0.003 0.000 0.416 112 C C 1.608 176.665 174.990 0.110 0.000 1.366 112 C CA -0.552 58.533 59.018 0.113 0.000 1.761 112 C CB -0.560 27.252 27.740 0.120 0.000 2.619 112 C HN 0.766 nan 8.230 nan 0.000 0.606 113 S N 3.693 119.440 115.700 0.079 0.000 2.634 113 S HA 0.275 4.747 4.470 0.003 0.000 0.261 113 S C -1.767 172.858 174.600 0.042 0.000 1.271 113 S CA -0.802 57.437 58.200 0.065 0.000 0.985 113 S CB 0.361 63.588 63.200 0.045 0.000 0.968 113 S HN 0.546 nan 8.310 nan 0.000 0.568 114 P HA -0.125 nan 4.420 nan 0.000 0.212 114 P C 0.896 178.171 177.300 -0.043 0.000 1.178 114 P CA 1.477 64.596 63.100 0.033 0.000 0.915 114 P CB -0.173 31.537 31.700 0.016 0.000 0.788 115 D N -0.421 119.934 120.400 -0.075 0.000 2.133 115 D HA -0.188 4.453 4.640 0.003 0.000 0.195 115 D C 1.888 178.128 176.300 -0.100 0.000 0.997 115 D CA 1.233 55.159 54.000 -0.123 0.000 0.840 115 D CB -0.635 40.113 40.800 -0.087 0.000 0.947 115 D HN 0.362 nan 8.370 nan 0.000 0.452 116 E N 0.283 120.460 120.200 -0.039 0.000 2.153 116 E HA -0.103 4.248 4.350 0.003 0.000 0.194 116 E C 2.025 178.625 176.600 -0.000 0.000 0.988 116 E CA 0.936 57.326 56.400 -0.016 0.000 0.811 116 E CB 0.009 29.718 29.700 0.014 0.000 0.746 116 E HN 0.229 nan 8.360 nan 0.000 0.466 117 A N 1.093 123.935 122.820 0.037 0.000 1.898 117 A HA -0.110 4.211 4.320 0.003 0.000 0.214 117 A C 1.980 179.630 177.584 0.111 0.000 1.183 117 A CA 0.813 52.937 52.037 0.144 0.000 0.622 117 A CB -0.211 18.953 19.000 0.274 0.000 0.824 117 A HN 0.045 nan 8.150 nan 0.000 0.444 118 R N -0.273 120.054 120.500 -0.288 0.000 2.113 118 R HA -0.207 4.135 4.340 0.003 0.000 0.244 118 R C 2.457 178.640 176.300 -0.195 0.000 1.142 118 R CA 1.527 57.291 56.100 -0.561 0.000 0.953 118 R CB -0.540 29.326 30.300 -0.724 0.000 0.860 118 R HN 0.516 nan 8.270 nan 0.000 0.438 119 A N 0.995 123.735 122.820 -0.133 0.000 1.902 119 A HA -0.167 4.155 4.320 0.003 0.000 0.217 119 A C 2.121 179.679 177.584 -0.043 0.000 1.181 119 A CA 1.245 53.235 52.037 -0.078 0.000 0.623 119 A CB -0.478 18.483 19.000 -0.064 0.000 0.818 119 A HN 0.291 nan 8.150 nan 0.000 0.443 120 L N -0.704 120.507 121.223 -0.020 0.000 2.141 120 L HA -0.075 4.266 4.340 0.003 0.000 0.209 120 L C 1.950 178.816 176.870 -0.006 0.000 1.094 120 L CA 1.412 56.235 54.840 -0.028 0.000 0.763 120 L CB -0.185 41.864 42.059 -0.017 0.000 0.908 120 L HN 0.287 nan 8.230 nan 0.000 0.437 121 I N 0.003 120.615 120.570 0.070 0.000 2.406 121 I HA -0.090 4.082 4.170 0.003 0.000 0.249 121 I C 2.641 178.796 176.117 0.063 0.000 1.122 121 I CA 1.221 62.590 61.300 0.114 0.000 1.431 121 I CB -1.864 36.288 38.000 0.253 0.000 1.087 121 I HN 0.323 nan 8.210 nan 0.000 0.424 122 A N 0.274 123.109 122.820 0.025 0.000 2.019 122 A HA -0.195 4.127 4.320 0.003 0.000 0.219 122 A C 2.247 179.827 177.584 -0.006 0.000 1.164 122 A CA 1.419 53.459 52.037 0.006 0.000 0.644 122 A CB -0.510 18.475 19.000 -0.025 0.000 0.805 122 A HN 0.455 nan 8.150 nan 0.000 0.449 123 E N -0.700 119.489 120.200 -0.019 0.000 2.072 123 E HA -0.149 4.203 4.350 0.003 0.000 0.190 123 E C 1.958 178.546 176.600 -0.020 0.000 0.982 123 E CA 1.164 57.547 56.400 -0.027 0.000 0.803 123 E CB -0.042 29.632 29.700 -0.043 0.000 0.755 123 E HN 0.411 nan 8.360 nan 0.000 0.453 124 K N 0.448 120.839 120.400 -0.015 0.000 2.211 124 K HA -0.012 4.309 4.320 0.003 0.000 0.203 124 K C 0.674 177.288 176.600 0.024 0.000 1.050 124 K CA 0.611 56.901 56.287 0.006 0.000 0.945 124 K CB -0.260 32.256 32.500 0.027 0.000 0.732 124 K HN 0.075 nan 8.250 nan 0.000 0.451 125 G N 1.025 109.837 108.800 0.021 0.000 2.305 125 G HA2 -0.073 3.888 3.960 0.003 0.000 0.243 125 G HA3 -0.073 3.888 3.960 0.003 0.000 0.243 125 G C -0.818 174.069 174.900 -0.021 0.000 1.288 125 G CA -0.267 44.838 45.100 0.008 0.000 0.901 125 G HN 0.102 nan 8.290 nan 0.000 0.516 126 D N 1.052 121.425 120.400 -0.045 0.000 2.422 126 D HA 0.208 4.849 4.640 0.003 0.000 0.227 126 D C 1.484 177.736 176.300 -0.080 0.000 1.190 126 D CA -0.212 53.754 54.000 -0.057 0.000 0.905 126 D CB 0.435 41.197 40.800 -0.064 0.000 1.034 126 D HN 0.244 nan 8.370 nan 0.000 0.507 127 S N 0.972 116.635 115.700 -0.063 0.000 2.634 127 S HA -0.008 4.463 4.470 0.003 0.000 0.221 127 S C 1.222 175.785 174.600 -0.062 0.000 0.952 127 S CA -0.434 57.724 58.200 -0.070 0.000 0.930 127 S CB 0.137 63.304 63.200 -0.055 0.000 0.780 127 S HN 0.257 nan 8.310 nan 0.000 0.498 128 T N 2.901 117.421 114.554 -0.056 0.000 3.565 128 T HA 0.376 4.728 4.350 0.003 0.000 0.248 128 T C -0.505 174.159 174.700 -0.060 0.000 1.033 128 T CA 0.212 62.282 62.100 -0.049 0.000 0.952 128 T CB -0.930 67.915 68.868 -0.037 0.000 1.072 128 T HN 0.473 nan 8.240 nan 0.000 0.609 129 I N 0.115 120.640 120.570 -0.076 0.000 2.686 129 I HA 0.414 4.586 4.170 0.003 0.000 0.280 129 I C 0.377 176.433 176.117 -0.102 0.000 1.322 129 I CA -0.460 60.788 61.300 -0.086 0.000 1.107 129 I CB 0.127 38.069 38.000 -0.098 0.000 1.366 129 I HN 0.002 nan 8.210 nan 0.000 0.443 130 A N 4.351 127.120 122.820 -0.085 0.000 1.874 130 A HA 0.077 4.399 4.320 0.003 0.000 0.214 130 A C 0.775 178.300 177.584 -0.098 0.000 1.189 130 A CA 1.351 53.337 52.037 -0.085 0.000 0.615 130 A CB -0.201 18.762 19.000 -0.063 0.000 0.830 130 A HN 0.657 nan 8.150 nan 0.000 0.443 131 D N 0.028 120.373 120.400 -0.092 0.000 2.460 131 D HA 0.418 5.059 4.640 0.003 0.000 0.268 131 D C -2.919 173.315 176.300 -0.109 0.000 1.153 131 D CA -2.248 51.696 54.000 -0.094 0.000 0.929 131 D CB 0.698 41.456 40.800 -0.069 0.000 1.015 131 D HN 0.064 nan 8.370 nan 0.000 0.502 132 P HA 0.124 nan 4.420 nan 0.000 0.271 132 P C 0.252 177.472 177.300 -0.133 0.000 1.220 132 P CA -0.177 62.822 63.100 -0.168 0.000 0.768 132 P CB 1.212 32.757 31.700 -0.258 0.000 0.848 133 Q N 0.638 120.375 119.800 -0.104 0.000 2.481 133 Q HA 0.060 4.401 4.340 0.003 0.000 0.219 133 Q C 0.841 176.809 176.000 -0.053 0.000 0.920 133 Q CA 1.033 56.795 55.803 -0.069 0.000 0.915 133 Q CB -0.512 28.195 28.738 -0.051 0.000 1.057 133 Q HN 0.569 nan 8.270 nan 0.000 0.581 134 T N -2.138 112.383 114.554 -0.055 0.000 2.918 134 T HA 0.243 4.595 4.350 0.003 0.000 0.283 134 T C 0.867 175.563 174.700 -0.008 0.000 1.001 134 T CA -0.724 61.371 62.100 -0.009 0.000 1.041 134 T CB 1.035 69.906 68.868 0.004 0.000 1.028 134 T HN 0.058 nan 8.240 nan 0.000 0.511 135 F N 1.103 121.008 119.950 -0.074 0.000 2.091 135 F HA -0.127 4.401 4.527 0.001 0.000 0.299 135 F C 2.482 178.204 175.800 -0.130 0.000 1.103 135 F CA 2.322 60.281 58.000 -0.069 0.000 1.228 135 F CB -0.303 38.692 39.000 -0.009 0.000 0.984 135 F HN 0.933 nan 8.300 nan 0.000 0.477 136 E N 0.161 120.380 120.200 0.031 0.000 2.114 136 E HA -0.312 4.039 4.350 0.003 0.000 0.199 136 E C 1.932 178.241 176.600 -0.484 0.000 1.008 136 E CA 1.992 58.237 56.400 -0.259 0.000 0.810 136 E CB -0.271 29.402 29.700 -0.045 0.000 0.739 136 E HN 0.792 nan 8.360 nan 0.000 0.456 137 E N -0.481 119.534 120.200 -0.307 0.000 2.385 137 E HA -0.130 4.221 4.350 0.003 0.000 0.194 137 E C 2.005 178.368 176.600 -0.395 0.000 1.013 137 E CA 0.343 56.551 56.400 -0.320 0.000 0.866 137 E CB -0.036 29.540 29.700 -0.206 0.000 0.832 137 E HN 0.095 nan 8.360 nan 0.000 0.500 138 Q N 1.554 121.096 119.800 -0.431 0.000 2.172 138 Q HA 0.009 4.350 4.340 0.003 0.000 0.200 138 Q C 2.029 177.687 176.000 -0.571 0.000 0.964 138 Q CA 1.675 57.161 55.803 -0.530 0.000 0.855 138 Q CB -0.206 28.293 28.738 -0.398 0.000 0.918 138 Q HN 0.350 nan 8.270 nan 0.000 0.444 139 A N 0.084 122.523 122.820 -0.634 0.000 1.854 139 A HA -0.088 4.234 4.320 0.003 0.000 0.214 139 A C 2.042 179.377 177.584 -0.415 0.000 1.192 139 A CA 1.171 52.856 52.037 -0.586 0.000 0.611 139 A CB -0.791 17.699 19.000 -0.850 0.000 0.832 139 A HN 0.432 nan 8.150 nan 0.000 0.442 140 L N -0.918 119.991 121.223 -0.524 0.000 2.127 140 L HA -0.198 4.143 4.340 0.003 0.000 0.211 140 L C 2.830 179.566 176.870 -0.223 0.000 1.089 140 L CA 1.664 56.307 54.840 -0.329 0.000 0.757 140 L CB -0.441 41.416 42.059 -0.338 0.000 0.899 140 L HN 0.482 nan 8.230 nan 0.000 0.434 141 R N -0.157 120.160 120.500 -0.304 0.000 2.075 141 R HA -0.149 4.192 4.340 0.003 0.000 0.232 141 R C 2.332 178.534 176.300 -0.163 0.000 1.126 141 R CA 1.476 57.407 56.100 -0.282 0.000 0.963 141 R CB -0.204 29.835 30.300 -0.435 0.000 0.858 141 R HN 0.238 nan 8.270 nan 0.000 0.435 142 F N 0.266 120.109 119.950 -0.179 0.000 2.128 142 F HA -0.069 4.459 4.527 0.002 0.000 0.295 142 F C 2.061 177.801 175.800 -0.100 0.000 1.100 142 F CA 0.986 58.898 58.000 -0.147 0.000 1.260 142 F CB 0.204 39.079 39.000 -0.208 0.000 1.009 142 F HN 0.104 nan 8.300 nan 0.000 0.476 143 I N -3.110 117.510 120.570 0.083 0.000 4.338 143 I HA 0.567 4.738 4.170 0.003 0.000 0.329 143 I C 0.503 176.667 176.117 0.079 0.000 1.378 143 I CA 0.104 61.439 61.300 0.058 0.000 1.170 143 I CB 0.424 38.422 38.000 -0.004 0.000 1.206 143 I HN 0.099 nan 8.210 nan 0.000 0.432 144 G N 2.585 111.415 108.800 0.050 0.000 2.781 144 G HA2 -0.260 3.702 3.960 0.003 0.000 0.683 144 G HA3 -0.260 3.702 3.960 0.003 0.000 0.683 144 G C 0.197 175.177 174.900 0.132 0.000 1.390 144 G CA 0.174 45.320 45.100 0.076 0.000 0.850 144 G HN 0.401 nan 8.290 nan 0.000 0.557 145 K N 0.017 120.504 120.400 0.144 0.000 2.026 145 K HA -0.093 4.229 4.320 0.003 0.000 0.208 145 K C 2.294 179.029 176.600 0.225 0.000 1.048 145 K CA 2.194 58.602 56.287 0.201 0.000 0.929 145 K CB -0.172 32.421 32.500 0.155 0.000 0.713 145 K HN 0.639 nan 8.250 nan 0.000 0.439 146 E N 0.443 120.775 120.200 0.221 0.000 2.072 146 E HA -0.146 4.206 4.350 0.003 0.000 0.191 146 E C 2.079 178.717 176.600 0.062 0.000 0.985 146 E CA 1.191 57.729 56.400 0.230 0.000 0.801 146 E CB 0.021 29.978 29.700 0.428 0.000 0.750 146 E HN 0.263 nan 8.360 nan 0.000 0.452 147 L N -0.060 121.159 121.223 -0.006 0.000 2.072 147 L HA -0.156 4.185 4.340 0.003 0.000 0.205 147 L C 2.501 179.482 176.870 0.184 0.000 1.079 147 L CA 0.943 55.723 54.840 -0.101 0.000 0.752 147 L CB -0.462 41.583 42.059 -0.023 0.000 0.906 147 L HN 0.233 nan 8.230 nan 0.000 0.436 148 Y N 1.365 121.730 120.300 0.108 0.000 2.151 148 Y HA -0.280 4.273 4.550 0.004 0.000 0.284 148 Y C 2.300 178.320 175.900 0.200 0.000 1.166 148 Y CA 1.738 59.929 58.100 0.151 0.000 1.163 148 Y CB -0.241 38.221 38.460 0.003 0.000 0.974 148 Y HN 0.227 nan 8.280 nan 0.000 0.511 149 E N -0.373 119.723 120.200 -0.174 0.000 2.230 149 E HA -0.005 4.346 4.350 0.003 0.000 0.192 149 E C 2.295 178.773 176.600 -0.203 0.000 0.987 149 E CA 0.606 56.834 56.400 -0.287 0.000 0.841 149 E CB -0.132 29.507 29.700 -0.101 0.000 0.783 149 E HN 0.562 nan 8.360 nan 0.000 0.481 150 A N 0.428 123.117 122.820 -0.220 0.000 1.874 150 A HA -0.034 4.288 4.320 0.003 0.000 0.214 150 A C 1.564 178.785 177.584 -0.605 0.000 1.189 150 A CA 0.922 52.690 52.037 -0.448 0.000 0.615 150 A CB -0.277 18.343 19.000 -0.634 0.000 0.830 150 A HN 0.169 nan 8.150 nan 0.000 0.443 151 F N -3.447 116.402 119.950 -0.167 0.000 2.727 151 F HA 0.336 4.867 4.527 0.007 0.000 0.302 151 F C 1.439 177.006 175.800 -0.388 0.000 1.107 151 F CA -0.057 57.744 58.000 -0.331 0.000 1.277 151 F CB 0.414 39.105 39.000 -0.516 0.000 1.079 151 F HN 0.159 nan 8.300 nan 0.000 0.594 152 F N -0.208 119.802 119.950 0.100 0.000 2.549 152 F HA 0.203 4.731 4.527 0.001 0.000 0.275 152 F C 2.233 178.144 175.800 0.185 0.000 0.990 152 F CA 0.183 58.321 58.000 0.231 0.000 1.274 152 F CB -0.343 38.888 39.000 0.384 0.000 1.064 152 F HN -0.367 nan 8.300 nan 0.000 0.715 153 K N 0.745 121.168 120.400 0.039 0.000 2.002 153 K HA -0.089 4.233 4.320 0.003 0.000 0.209 153 K C 2.244 178.879 176.600 0.059 0.000 1.048 153 K CA 1.700 57.950 56.287 -0.061 0.000 0.930 153 K CB -0.742 31.448 32.500 -0.517 0.000 0.714 153 K HN 0.310 nan 8.250 nan 0.000 0.438 154 G N -0.235 108.575 108.800 0.017 0.000 2.408 154 G HA2 -0.272 3.689 3.960 0.003 0.000 0.217 154 G HA3 -0.272 3.689 3.960 0.003 0.000 0.217 154 G C 1.363 176.308 174.900 0.075 0.000 1.150 154 G CA 0.690 45.811 45.100 0.034 0.000 0.776 154 G HN 0.367 nan 8.290 nan 0.000 0.542 155 Y N 1.881 122.179 120.300 -0.003 0.000 2.133 155 Y HA -0.117 4.434 4.550 0.001 0.000 0.287 155 Y C 3.225 179.130 175.900 0.009 0.000 1.134 155 Y CA 2.033 60.127 58.100 -0.009 0.000 1.133 155 Y CB -0.500 37.943 38.460 -0.028 0.000 0.987 155 Y HN 0.195 nan 8.280 nan 0.000 0.502 156 T N 0.977 115.637 114.554 0.176 0.000 2.652 156 T HA -0.238 4.114 4.350 0.003 0.000 0.267 156 T C 2.053 176.791 174.700 0.062 0.000 1.039 156 T CA 2.122 64.311 62.100 0.149 0.000 1.153 156 T CB -0.625 68.341 68.868 0.163 0.000 0.863 156 T HN 0.306 nan 8.240 nan 0.000 0.428 157 I N 0.542 121.145 120.570 0.056 0.000 2.194 157 I HA -0.247 3.925 4.170 0.003 0.000 0.246 157 I C 2.566 178.651 176.117 -0.053 0.000 1.093 157 I CA 1.496 62.812 61.300 0.026 0.000 1.355 157 I CB -0.249 37.771 38.000 0.033 0.000 1.046 157 I HN 0.197 nan 8.210 nan 0.000 0.413 158 K N -0.129 120.186 120.400 -0.141 0.000 2.103 158 K HA -0.196 4.125 4.320 0.003 0.000 0.204 158 K C 2.169 178.576 176.600 -0.323 0.000 1.052 158 K CA 1.038 57.199 56.287 -0.209 0.000 0.945 158 K CB -0.016 32.338 32.500 -0.243 0.000 0.722 158 K HN 0.121 nan 8.250 nan 0.000 0.443 159 Q N -0.902 118.593 119.800 -0.508 0.000 2.137 159 Q HA -0.087 4.255 4.340 0.003 0.000 0.198 159 Q C 0.934 176.416 176.000 -0.863 0.000 0.960 159 Q CA 1.499 56.832 55.803 -0.785 0.000 0.847 159 Q CB 0.129 28.243 28.738 -1.039 0.000 0.915 159 Q HN 0.348 nan 8.270 nan 0.000 0.448 160 W N -1.545 119.664 121.300 -0.152 0.000 3.013 160 W HA 0.388 5.049 4.660 0.002 0.000 0.280 160 W C 1.043 177.530 176.519 -0.052 0.000 1.249 160 W CA 0.154 57.438 57.345 -0.103 0.000 1.577 160 W CB 0.589 29.966 29.460 -0.138 0.000 1.057 160 W HN 0.226 nan 8.180 nan 0.000 0.613 161 G N 1.580 110.435 108.800 0.091 0.000 2.147 161 G HA2 -0.282 3.680 3.960 0.003 0.000 0.244 161 G HA3 -0.282 3.680 3.960 0.003 0.000 0.244 161 G C -0.092 174.864 174.900 0.092 0.000 1.005 161 G CA 0.549 45.693 45.100 0.072 0.000 0.713 161 G HN 0.246 nan 8.290 nan 0.000 0.515 162 M N -1.944 117.723 119.600 0.112 0.000 2.520 162 M HA 0.597 5.079 4.480 0.003 0.000 0.283 162 M C -0.457 175.894 176.300 0.086 0.000 1.237 162 M CA -1.289 54.063 55.300 0.087 0.000 0.885 162 M CB 1.260 33.907 32.600 0.077 0.000 1.727 162 M HN -0.112 nan 8.290 nan 0.000 0.468 163 Q N 1.144 120.994 119.800 0.083 0.000 2.361 163 Q HA 0.138 4.480 4.340 0.003 0.000 0.276 163 Q C -1.899 174.178 176.000 0.127 0.000 1.022 163 Q CA -0.942 54.926 55.803 0.109 0.000 0.898 163 Q CB 0.525 29.321 28.738 0.097 0.000 1.246 163 Q HN 0.415 nan 8.270 nan 0.000 0.410 164 P HA -0.131 nan 4.420 nan 0.000 0.226 164 P C 1.230 178.683 177.300 0.254 0.000 1.153 164 P CA 1.194 64.477 63.100 0.304 0.000 0.777 164 P CB 0.243 32.351 31.700 0.681 0.000 0.794 165 S N 0.140 115.947 115.700 0.179 0.000 2.383 165 S HA -0.171 4.300 4.470 0.003 0.000 0.227 165 S C 1.728 176.373 174.600 0.074 0.000 1.026 165 S CA 1.057 59.320 58.200 0.105 0.000 0.981 165 S CB -1.207 62.045 63.200 0.086 0.000 0.818 165 S HN 0.248 nan 8.310 nan 0.000 0.472 166 E N 0.752 120.995 120.200 0.071 0.000 2.478 166 E HA 0.199 4.551 4.350 0.003 0.000 0.198 166 E C 0.108 176.725 176.600 0.028 0.000 1.046 166 E CA 0.158 56.584 56.400 0.044 0.000 0.870 166 E CB -0.135 29.590 29.700 0.042 0.000 0.818 166 E HN 0.523 nan 8.360 nan 0.000 0.527 167 L N 1.526 122.774 121.223 0.041 0.000 2.334 167 L HA 0.386 4.728 4.340 0.003 0.000 0.270 167 L C -2.243 174.655 176.870 0.046 0.000 1.018 167 L CA -2.591 52.250 54.840 0.002 0.000 0.811 167 L CB 1.380 43.394 42.059 -0.076 0.000 1.271 167 L HN -0.180 nan 8.230 nan 0.000 0.443 168 P HA 0.104 nan 4.420 nan 0.000 0.277 168 P C -0.233 177.106 177.300 0.065 0.000 1.240 168 P CA -0.389 62.724 63.100 0.020 0.000 0.798 168 P CB 1.433 33.125 31.700 -0.014 0.000 0.979 169 A N 2.408 125.241 122.820 0.021 0.000 2.070 169 A HA -0.121 4.201 4.320 0.003 0.000 0.220 169 A C 2.273 179.871 177.584 0.024 0.000 1.159 169 A CA 1.528 53.562 52.037 -0.006 0.000 0.656 169 A CB -1.573 17.379 19.000 -0.080 0.000 0.800 169 A HN 0.555 nan 8.150 nan 0.000 0.453 170 S N -0.106 115.606 115.700 0.020 0.000 2.440 170 S HA -0.161 4.311 4.470 0.003 0.000 0.240 170 S C 1.624 176.252 174.600 0.046 0.000 1.014 170 S CA 1.450 59.663 58.200 0.021 0.000 0.980 170 S CB -0.536 62.663 63.200 -0.002 0.000 0.775 170 S HN 0.634 nan 8.310 nan 0.000 0.499 171 I N -0.064 120.557 120.570 0.086 0.000 2.439 171 I HA -0.040 4.131 4.170 0.003 0.000 0.251 171 I C 0.485 176.709 176.117 0.177 0.000 1.139 171 I CA 0.704 62.066 61.300 0.104 0.000 1.438 171 I CB -0.075 37.989 38.000 0.105 0.000 1.085 171 I HN 0.176 nan 8.210 nan 0.000 0.427 172 L N 1.717 123.060 121.223 0.200 0.000 2.371 172 L HA 0.248 4.589 4.340 0.003 0.000 0.262 172 L C 1.101 178.075 176.870 0.172 0.000 1.054 172 L CA 0.055 54.997 54.840 0.169 0.000 0.924 172 L CB 0.331 42.447 42.059 0.094 0.000 1.295 172 L HN -0.134 nan 8.230 nan 0.000 0.441 173 K N 1.742 122.208 120.400 0.109 0.000 2.103 173 K HA 0.092 4.414 4.320 0.003 0.000 0.204 173 K C 0.349 176.999 176.600 0.084 0.000 1.052 173 K CA 0.882 57.228 56.287 0.099 0.000 0.945 173 K CB 0.142 32.672 32.500 0.050 0.000 0.722 173 K HN 0.437 nan 8.250 nan 0.000 0.443 174 R N 0.661 121.127 120.500 -0.057 0.000 2.562 174 R HA 0.221 4.562 4.340 0.003 0.000 0.298 174 R C -0.695 175.214 176.300 -0.651 0.000 0.961 174 R CA -0.883 55.059 56.100 -0.264 0.000 0.881 174 R CB 1.383 31.583 30.300 -0.167 0.000 1.159 174 R HN -0.075 nan 8.270 nan 0.000 0.450 175 L N 5.674 126.178 121.223 -1.199 0.000 2.737 175 L HA 0.046 4.387 4.340 0.003 0.000 0.275 175 L C -1.912 174.627 176.870 -0.551 0.000 1.179 175 L CA -0.329 53.751 54.840 -1.267 0.000 0.970 175 L CB 0.272 41.822 42.059 -0.849 0.000 1.268 175 L HN 0.516 nan 8.230 nan 0.000 0.485 176 P HA 0.128 nan 4.420 nan 0.000 0.218 176 P C -1.075 176.088 177.300 -0.229 0.000 1.793 176 P CA 0.028 63.005 63.100 -0.205 0.000 0.941 176 P CB 0.145 31.854 31.700 0.014 0.000 1.919 177 V N 1.875 121.581 119.914 -0.346 0.000 2.709 177 V HA 0.386 4.507 4.120 0.003 0.000 0.308 177 V C 0.352 176.064 176.094 -0.637 0.000 1.062 177 V CA -0.765 61.202 62.300 -0.555 0.000 0.901 177 V CB 2.959 34.320 31.823 -0.771 0.000 1.003 177 V HN 0.155 nan 8.190 nan 0.000 0.425 178 R N 3.392 123.538 120.500 -0.591 0.000 2.255 178 R HA 0.429 4.770 4.340 0.003 0.000 0.326 178 R C -0.944 175.045 176.300 -0.518 0.000 0.986 178 R CA -0.298 55.544 56.100 -0.429 0.000 0.847 178 R CB 1.173 31.306 30.300 -0.279 0.000 1.111 178 R HN 0.628 nan 8.270 nan 0.000 0.452 179 F N 3.062 122.927 119.950 -0.141 0.000 2.980 179 F HA 0.108 4.636 4.527 0.003 0.000 0.299 179 F C 0.448 176.140 175.800 -0.180 0.000 1.211 179 F CA -0.503 57.406 58.000 -0.153 0.000 1.328 179 F CB -0.213 38.718 39.000 -0.115 0.000 1.154 179 F HN 0.548 nan 8.300 nan 0.000 0.528 180 N N -2.431 116.188 118.700 -0.135 0.000 3.204 180 N HA 0.188 4.929 4.740 0.003 0.000 0.285 180 N C -0.728 174.623 175.510 -0.264 0.000 1.536 180 N CA -0.950 51.997 53.050 -0.171 0.000 0.832 180 N CB 0.418 38.878 38.487 -0.044 0.000 1.645 180 N HN -0.019 nan 8.380 nan 0.000 0.586 181 Y N -1.320 118.974 120.300 -0.010 0.000 2.495 181 Y HA 0.217 4.768 4.550 0.002 0.000 0.293 181 Y C 0.045 175.931 175.900 -0.024 0.000 1.186 181 Y CA -0.445 57.644 58.100 -0.017 0.000 1.266 181 Y CB -0.004 38.434 38.460 -0.037 0.000 1.101 181 Y HN 0.546 nan 8.280 nan 0.000 0.517 182 D N 1.452 121.890 120.400 0.063 0.000 2.339 182 D HA -0.037 4.604 4.640 0.003 0.000 0.256 182 D C 0.313 176.613 176.300 -0.000 0.000 1.214 182 D CA -0.059 53.958 54.000 0.027 0.000 0.877 182 D CB 0.644 41.441 40.800 -0.006 0.000 1.111 182 D HN 0.357 nan 8.370 nan 0.000 0.478 183 D N 2.131 122.543 120.400 0.021 0.000 2.424 183 D HA -0.060 4.581 4.640 0.003 0.000 0.220 183 D C -0.197 176.102 176.300 -0.002 0.000 1.150 183 D CA -0.520 53.481 54.000 0.003 0.000 0.831 183 D CB -0.769 40.056 40.800 0.042 0.000 0.981 183 D HN 0.467 nan 8.370 nan 0.000 0.500 184 N N 0.599 119.299 118.700 -0.000 0.000 2.452 184 N HA -0.131 4.611 4.740 0.003 0.000 0.266 184 N C 0.370 175.864 175.510 -0.027 0.000 1.209 184 N CA -0.411 52.652 53.050 0.022 0.000 0.929 184 N CB 0.835 39.355 38.487 0.055 0.000 1.063 184 N HN -0.019 nan 8.380 nan 0.000 0.472 185 Y N 2.830 123.005 120.300 -0.209 0.000 2.241 185 Y HA -0.082 4.469 4.550 0.002 0.000 0.286 185 Y C -0.041 175.504 175.900 -0.592 0.000 1.166 185 Y CA 1.472 59.284 58.100 -0.480 0.000 1.203 185 Y CB 0.104 38.115 38.460 -0.750 0.000 0.977 185 Y HN 0.521 nan 8.280 nan 0.000 0.529 186 F N -0.899 119.125 119.950 0.124 0.000 2.508 186 F HA 0.306 4.835 4.527 0.003 0.000 0.325 186 F C 1.012 176.841 175.800 0.050 0.000 1.090 186 F CA -0.930 57.125 58.000 0.092 0.000 0.945 186 F CB 0.939 40.024 39.000 0.141 0.000 1.156 186 F HN -0.269 nan 8.300 nan 0.000 0.463 187 N N 0.319 119.112 118.700 0.154 0.000 2.280 187 N HA 0.009 4.750 4.740 0.003 0.000 0.192 187 N C -0.274 175.209 175.510 -0.045 0.000 1.109 187 N CA 0.119 53.158 53.050 -0.019 0.000 0.855 187 N CB -0.059 38.354 38.487 -0.124 0.000 0.974 187 N HN 0.616 nan 8.380 nan 0.000 0.482 188 H N 0.751 119.871 119.070 0.083 0.000 2.707 188 H HA 0.060 4.617 4.556 0.002 0.000 0.359 188 H C 1.385 176.683 175.328 -0.050 0.000 1.113 188 H CA 0.303 56.380 56.048 0.049 0.000 1.422 188 H CB 1.533 31.364 29.762 0.115 0.000 1.443 188 H HN -0.112 nan 8.280 nan 0.000 0.591 189 K N 1.556 121.937 120.400 -0.033 0.000 2.032 189 K HA -0.082 4.240 4.320 0.003 0.000 0.209 189 K C -0.461 175.759 176.600 -0.633 0.000 1.048 189 K CA 1.240 57.288 56.287 -0.398 0.000 0.927 189 K CB 0.166 32.292 32.500 -0.623 0.000 0.712 189 K HN 0.372 nan 8.250 nan 0.000 0.441 190 F N 0.673 120.500 119.950 -0.204 0.000 2.458 190 F HA 0.398 4.927 4.527 0.002 0.000 0.336 190 F C -0.498 175.121 175.800 -0.302 0.000 1.114 190 F CA -0.732 56.894 58.000 -0.624 0.000 0.987 190 F CB 1.968 40.157 39.000 -1.351 0.000 1.130 190 F HN -0.098 nan 8.300 nan 0.000 0.458 191 Q N 1.615 121.391 119.800 -0.041 0.000 2.309 191 Q HA 0.745 5.087 4.340 0.003 0.000 0.273 191 Q C -0.500 175.807 176.000 0.512 0.000 1.040 191 Q CA -1.030 54.961 55.803 0.314 0.000 0.834 191 Q CB 3.244 32.157 28.738 0.293 0.000 1.345 191 Q HN 0.963 nan 8.270 nan 0.000 0.414 192 G N 0.826 110.034 108.800 0.679 0.000 2.340 192 G HA2 0.562 4.523 3.960 0.003 0.000 0.299 192 G HA3 0.562 4.523 3.960 0.003 0.000 0.299 192 G C -2.157 173.045 174.900 0.504 0.000 1.291 192 G CA -0.683 44.791 45.100 0.624 0.000 0.841 192 G HN 0.373 nan 8.290 nan 0.000 0.500 193 M N 1.276 121.069 119.600 0.321 0.000 2.326 193 M HA 0.595 5.076 4.480 0.003 0.000 0.292 193 M C -2.670 173.618 176.300 -0.021 0.000 1.081 193 M CA -2.274 53.148 55.300 0.205 0.000 0.919 193 M CB 2.811 35.609 32.600 0.331 0.000 1.634 193 M HN 0.298 nan 8.290 nan 0.000 0.451 194 P HA 0.110 nan 4.420 nan 0.000 0.276 194 P C -0.529 176.670 177.300 -0.168 0.000 1.243 194 P CA 0.073 62.982 63.100 -0.319 0.000 0.768 194 P CB 0.875 32.243 31.700 -0.553 0.000 0.856 195 K N 2.860 123.116 120.400 -0.240 0.000 2.063 195 K HA -0.128 4.193 4.320 0.003 0.000 0.208 195 K C 0.677 177.347 176.600 0.117 0.000 1.048 195 K CA 1.631 57.793 56.287 -0.208 0.000 0.928 195 K CB -0.170 32.102 32.500 -0.379 0.000 0.713 195 K HN 0.412 nan 8.250 nan 0.000 0.442 196 C N 0.968 120.262 119.300 -0.009 0.000 2.780 196 C HA 0.408 4.870 4.460 0.003 0.000 0.287 196 C C 0.475 175.444 174.990 -0.034 0.000 1.288 196 C CA -0.106 58.921 59.018 0.014 0.000 1.713 196 C CB -0.981 26.746 27.740 -0.022 0.000 1.955 196 C HN 0.769 nan 8.230 nan 0.000 0.613 197 G N -0.267 108.478 108.800 -0.091 0.000 2.730 197 G HA2 -0.218 3.744 3.960 0.003 0.000 0.686 197 G HA3 -0.218 3.744 3.960 0.003 0.000 0.686 197 G C -0.178 174.577 174.900 -0.243 0.000 1.343 197 G CA -0.387 44.605 45.100 -0.181 0.000 0.826 197 G HN 0.304 nan 8.290 nan 0.000 0.582 198 Y N 0.374 120.638 120.300 -0.061 0.000 2.242 198 Y HA -0.086 4.465 4.550 0.003 0.000 0.291 198 Y C 3.339 179.173 175.900 -0.110 0.000 1.137 198 Y CA 2.156 60.226 58.100 -0.050 0.000 1.181 198 Y CB -0.486 37.951 38.460 -0.039 0.000 0.989 198 Y HN 0.639 nan 8.280 nan 0.000 0.527 199 T N -0.334 114.225 114.554 0.008 0.000 2.720 199 T HA -0.212 4.140 4.350 0.003 0.000 0.268 199 T C 1.793 176.483 174.700 -0.018 0.000 1.037 199 T CA 1.464 63.556 62.100 -0.013 0.000 1.144 199 T CB -0.220 68.596 68.868 -0.088 0.000 0.864 199 T HN 0.252 nan 8.240 nan 0.000 0.444 200 Q N 0.308 120.086 119.800 -0.036 0.000 2.167 200 Q HA 0.105 4.447 4.340 0.003 0.000 0.202 200 Q C 2.194 178.176 176.000 -0.029 0.000 0.970 200 Q CA 0.931 56.715 55.803 -0.032 0.000 0.855 200 Q CB -0.514 28.200 28.738 -0.040 0.000 0.911 200 Q HN 0.556 nan 8.270 nan 0.000 0.438 201 M N -0.463 119.118 119.600 -0.031 0.000 2.132 201 M HA -0.123 4.359 4.480 0.003 0.000 0.263 201 M C 1.786 178.061 176.300 -0.042 0.000 1.065 201 M CA 1.368 56.662 55.300 -0.010 0.000 1.122 201 M CB 0.005 32.626 32.600 0.036 0.000 1.365 201 M HN 0.122 nan 8.290 nan 0.000 0.411 202 I N 0.216 120.731 120.570 -0.091 0.000 2.286 202 I HA -0.278 3.894 4.170 0.003 0.000 0.245 202 I C 2.454 178.506 176.117 -0.108 0.000 1.104 202 I CA 1.088 62.281 61.300 -0.178 0.000 1.397 202 I CB -0.486 37.317 38.000 -0.328 0.000 1.072 202 I HN 0.346 nan 8.210 nan 0.000 0.417 203 K N 0.708 121.075 120.400 -0.055 0.000 2.059 203 K HA -0.290 4.031 4.320 0.003 0.000 0.212 203 K C 2.351 178.942 176.600 -0.015 0.000 1.050 203 K CA 2.160 58.434 56.287 -0.022 0.000 0.927 203 K CB -0.207 32.292 32.500 -0.002 0.000 0.714 203 K HN 0.218 nan 8.250 nan 0.000 0.447 204 S N 0.563 116.259 115.700 -0.007 0.000 2.348 204 S HA -0.145 4.327 4.470 0.003 0.000 0.221 204 S C 1.963 176.577 174.600 0.023 0.000 1.033 204 S CA 1.540 59.774 58.200 0.057 0.000 1.010 204 S CB -0.371 62.916 63.200 0.145 0.000 0.891 204 S HN 0.395 nan 8.310 nan 0.000 0.442 205 I N 1.196 121.640 120.570 -0.209 0.000 2.315 205 I HA -0.174 3.997 4.170 0.003 0.000 0.251 205 I C 1.970 178.033 176.117 -0.091 0.000 1.125 205 I CA 1.133 62.215 61.300 -0.362 0.000 1.392 205 I CB -0.308 37.481 38.000 -0.353 0.000 1.065 205 I HN 0.326 nan 8.210 nan 0.000 0.424 206 L N 0.108 121.301 121.223 -0.049 0.000 2.554 206 L HA -0.020 4.322 4.340 0.003 0.000 0.226 206 L C 0.827 177.726 176.870 0.048 0.000 1.137 206 L CA 0.083 54.920 54.840 -0.005 0.000 0.863 206 L CB -0.428 41.621 42.059 -0.017 0.000 0.985 206 L HN 0.200 nan 8.230 nan 0.000 0.451 207 N N 1.009 119.744 118.700 0.060 0.000 2.663 207 N HA 0.035 4.776 4.740 0.003 0.000 0.250 207 N C -0.945 174.639 175.510 0.124 0.000 1.129 207 N CA 0.362 53.455 53.050 0.071 0.000 0.995 207 N CB -0.212 38.303 38.487 0.046 0.000 1.324 207 N HN 0.134 nan 8.380 nan 0.000 0.512 208 H N 0.814 119.897 119.070 0.020 0.000 2.996 208 H HA 0.093 4.651 4.556 0.003 0.000 0.368 208 H C 0.267 175.608 175.328 0.021 0.000 1.185 208 H CA -0.367 55.694 56.048 0.023 0.000 1.160 208 H CB 1.659 31.439 29.762 0.030 0.000 1.820 208 H HN 0.479 nan 8.280 nan 0.000 0.547 209 E N 1.999 122.129 120.200 -0.117 0.000 2.118 209 E HA -0.169 4.183 4.350 0.003 0.000 0.195 209 E C 0.254 176.955 176.600 0.168 0.000 0.992 209 E CA 1.104 57.507 56.400 0.004 0.000 0.804 209 E CB 0.272 29.906 29.700 -0.111 0.000 0.741 209 E HN 0.435 nan 8.360 nan 0.000 0.458 210 N N 0.083 119.025 118.700 0.403 0.000 2.398 210 N HA 0.086 4.827 4.740 0.003 0.000 0.188 210 N C -0.232 175.374 175.510 0.161 0.000 1.122 210 N CA 0.417 53.608 53.050 0.235 0.000 0.866 210 N CB 0.442 39.045 38.487 0.193 0.000 0.970 210 N HN 0.189 nan 8.380 nan 0.000 0.462 211 I N 0.928 121.597 120.570 0.165 0.000 2.339 211 I HA 0.176 4.348 4.170 0.003 0.000 0.290 211 I C 0.261 176.441 176.117 0.105 0.000 0.994 211 I CA -0.646 60.723 61.300 0.115 0.000 1.191 211 I CB 1.387 39.441 38.000 0.091 0.000 1.343 211 I HN -0.235 nan 8.210 nan 0.000 0.458 212 K N 6.609 127.081 120.400 0.119 0.000 2.244 212 K HA 0.624 4.945 4.320 0.003 0.000 0.260 212 K C -1.444 175.263 176.600 0.178 0.000 0.951 212 K CA -0.526 55.831 56.287 0.116 0.000 0.826 212 K CB 1.758 34.296 32.500 0.063 0.000 1.108 212 K HN 0.395 nan 8.250 nan 0.000 0.433 213 V N 3.942 123.927 119.914 0.118 0.000 2.427 213 V HA 0.296 4.417 4.120 0.003 0.000 0.286 213 V C -0.676 175.479 176.094 0.100 0.000 1.034 213 V CA -0.710 61.645 62.300 0.092 0.000 0.893 213 V CB 1.556 33.401 31.823 0.036 0.000 0.982 213 V HN 0.826 nan 8.190 nan 0.000 0.452 214 D N 4.764 125.222 120.400 0.096 0.000 2.502 214 D HA 0.552 5.193 4.640 0.003 0.000 0.249 214 D C -0.422 175.882 176.300 0.005 0.000 1.092 214 D CA -0.248 53.798 54.000 0.076 0.000 0.839 214 D CB 2.616 43.509 40.800 0.155 0.000 1.264 214 D HN 0.281 nan 8.370 nan 0.000 0.511 215 L N 1.122 122.341 121.223 -0.007 0.000 2.416 215 L HA 0.293 4.635 4.340 0.003 0.000 0.263 215 L C 1.067 177.913 176.870 -0.039 0.000 1.065 215 L CA -0.672 54.142 54.840 -0.044 0.000 0.798 215 L CB 0.529 42.561 42.059 -0.046 0.000 1.267 215 L HN 0.380 nan 8.230 nan 0.000 0.467 216 Q N -0.159 119.602 119.800 -0.065 0.000 2.481 216 Q HA -0.244 4.098 4.340 0.003 0.000 0.272 216 Q C -0.322 175.659 176.000 -0.032 0.000 1.157 216 Q CA 0.622 56.396 55.803 -0.048 0.000 0.935 216 Q CB -1.263 27.459 28.738 -0.028 0.000 1.338 216 Q HN 0.463 nan 8.270 nan 0.000 0.494 217 R N 1.112 121.589 120.500 -0.040 0.000 2.468 217 R HA 0.211 4.552 4.340 0.003 0.000 0.302 217 R C -0.759 175.528 176.300 -0.022 0.000 1.041 217 R CA -0.354 55.733 56.100 -0.021 0.000 0.899 217 R CB 0.946 31.239 30.300 -0.011 0.000 1.167 217 R HN -0.024 nan 8.270 nan 0.000 0.483 218 E N 3.888 124.084 120.200 -0.007 0.000 2.366 218 E HA 0.037 4.388 4.350 0.003 0.000 0.266 218 E C -0.501 176.132 176.600 0.056 0.000 1.051 218 E CA -0.390 56.022 56.400 0.020 0.000 0.884 218 E CB 0.726 30.434 29.700 0.012 0.000 1.006 218 E HN 0.428 nan 8.360 nan 0.000 0.417 219 F N 2.540 122.467 119.950 -0.038 0.000 2.471 219 F HA 0.239 4.767 4.527 0.003 0.000 0.353 219 F C -0.179 175.616 175.800 -0.009 0.000 1.113 219 F CA -0.066 57.928 58.000 -0.010 0.000 1.262 219 F CB 0.361 39.403 39.000 0.070 0.000 1.146 219 F HN 0.260 nan 8.300 nan 0.000 0.578 220 I N 7.260 127.260 120.570 -0.950 0.000 2.499 220 I HA 0.119 4.291 4.170 0.003 0.000 0.288 220 I C 0.779 176.180 176.117 -1.194 0.000 1.048 220 I CA -0.895 59.951 61.300 -0.756 0.000 1.062 220 I CB 2.104 39.882 38.000 -0.371 0.000 1.238 220 I HN 0.652 nan 8.210 nan 0.000 0.426 221 V N 0.881 120.281 119.914 -0.857 0.000 2.469 221 V HA -0.221 3.901 4.120 0.003 0.000 0.251 221 V C 1.382 177.248 176.094 -0.379 0.000 1.064 221 V CA 1.793 63.736 62.300 -0.596 0.000 1.066 221 V CB -0.835 30.781 31.823 -0.345 0.000 0.667 221 V HN 0.760 nan 8.190 nan 0.000 0.461 222 D N 0.583 120.787 120.400 -0.325 0.000 2.265 222 D HA -0.147 4.495 4.640 0.003 0.000 0.208 222 D C 2.141 178.285 176.300 -0.260 0.000 0.977 222 D CA 1.551 55.415 54.000 -0.226 0.000 0.871 222 D CB -0.278 40.422 40.800 -0.166 0.000 0.925 222 D HN 0.650 nan 8.370 nan 0.000 0.485 223 E N 0.066 120.111 120.200 -0.258 0.000 2.204 223 E HA -0.076 4.275 4.350 0.003 0.000 0.194 223 E C 1.953 178.528 176.600 -0.043 0.000 0.989 223 E CA 0.214 56.538 56.400 -0.126 0.000 0.824 223 E CB 0.089 29.810 29.700 0.034 0.000 0.756 223 E HN 0.244 nan 8.360 nan 0.000 0.477 224 R N 0.126 120.619 120.500 -0.010 0.000 2.140 224 R HA -0.171 4.170 4.340 0.003 0.000 0.250 224 R C 2.461 178.803 176.300 0.070 0.000 1.150 224 R CA 1.960 58.132 56.100 0.120 0.000 0.966 224 R CB -0.664 29.686 30.300 0.083 0.000 0.869 224 R HN 0.271 nan 8.270 nan 0.000 0.445 225 T N -3.124 111.347 114.554 -0.137 0.000 3.160 225 T HA -0.045 4.306 4.350 0.003 0.000 0.257 225 T C 0.937 175.565 174.700 -0.120 0.000 1.147 225 T CA 0.805 62.825 62.100 -0.134 0.000 1.064 225 T CB -0.284 68.500 68.868 -0.140 0.000 0.949 225 T HN 0.481 nan 8.240 nan 0.000 0.526 226 H N -0.431 118.601 119.070 -0.064 0.000 2.533 226 H HA 0.320 4.877 4.556 0.003 0.000 0.271 226 H C -0.665 174.290 175.328 -0.622 0.000 1.000 226 H CA -0.314 55.520 56.048 -0.357 0.000 1.149 226 H CB 0.007 29.485 29.762 -0.472 0.000 1.375 226 H HN 0.418 nan 8.280 nan 0.000 0.582 227 Y N -0.548 119.816 120.300 0.107 0.000 2.512 227 Y HA 0.126 4.678 4.550 0.003 0.000 0.348 227 Y C 0.534 176.462 175.900 0.045 0.000 0.990 227 Y CA -1.302 56.848 58.100 0.084 0.000 1.033 227 Y CB 1.558 40.061 38.460 0.072 0.000 1.259 227 Y HN -0.015 nan 8.280 nan 0.000 0.461 228 D N -0.101 120.434 120.400 0.226 0.000 2.149 228 D HA -0.100 4.541 4.640 0.003 0.000 0.201 228 D C 0.022 176.418 176.300 0.159 0.000 0.972 228 D CA 1.762 55.863 54.000 0.169 0.000 0.835 228 D CB 0.299 41.206 40.800 0.178 0.000 0.966 228 D HN 0.563 nan 8.370 nan 0.000 0.476 229 H N -1.410 117.663 119.070 0.005 0.000 3.012 229 H HA 0.411 4.968 4.556 0.003 0.000 0.367 229 H C -1.620 173.513 175.328 -0.325 0.000 1.211 229 H CA -0.670 55.236 56.048 -0.237 0.000 1.139 229 H CB 2.047 31.523 29.762 -0.477 0.000 1.838 229 H HN -0.348 nan 8.280 nan 0.000 0.550 230 V N 4.142 123.622 119.914 -0.724 0.000 2.531 230 V HA 0.334 4.456 4.120 0.003 0.000 0.301 230 V C -0.961 174.697 176.094 -0.727 0.000 1.034 230 V CA -0.627 61.339 62.300 -0.557 0.000 0.865 230 V CB 1.107 32.662 31.823 -0.447 0.000 0.995 230 V HN 0.543 nan 8.190 nan 0.000 0.424 231 F N 4.248 124.045 119.950 -0.254 0.000 2.404 231 F HA 0.522 5.051 4.527 0.002 0.000 0.354 231 F C -0.385 175.252 175.800 -0.272 0.000 1.122 231 F CA -0.512 57.337 58.000 -0.251 0.000 1.080 231 F CB 1.186 40.068 39.000 -0.198 0.000 1.131 231 F HN 0.502 nan 8.300 nan 0.000 0.471 232 Y N 2.448 122.554 120.300 -0.324 0.000 2.328 232 Y HA 0.347 4.898 4.550 0.002 0.000 0.333 232 Y C 0.489 176.319 175.900 -0.117 0.000 0.958 232 Y CA -0.570 57.327 58.100 -0.339 0.000 1.167 232 Y CB 1.581 39.687 38.460 -0.591 0.000 1.151 232 Y HN 0.599 nan 8.280 nan 0.000 0.470 233 S N 2.620 118.119 115.700 -0.335 0.000 2.602 233 S HA 0.379 4.851 4.470 0.003 0.000 0.240 233 S C 0.662 175.091 174.600 -0.285 0.000 0.992 233 S CA -0.080 58.018 58.200 -0.170 0.000 0.971 233 S CB -0.101 63.027 63.200 -0.120 0.000 0.855 233 S HN 0.819 nan 8.310 nan 0.000 0.481 234 G N 2.443 110.811 108.800 -0.720 0.000 2.651 234 G HA2 0.499 4.460 3.960 0.003 0.000 0.260 234 G HA3 0.499 4.460 3.960 0.003 0.000 0.260 234 G C -2.875 172.106 174.900 0.135 0.000 1.216 234 G CA -1.711 43.131 45.100 -0.430 0.000 0.913 234 G HN 0.259 nan 8.290 nan 0.000 0.535 235 P HA -0.003 nan 4.420 nan 0.000 0.263 235 P C 0.919 178.295 177.300 0.127 0.000 1.195 235 P CA -0.458 62.725 63.100 0.137 0.000 0.762 235 P CB 1.172 32.911 31.700 0.065 0.000 0.799 236 L N 4.717 125.954 121.223 0.022 0.000 2.017 236 L HA -0.210 4.131 4.340 0.003 0.000 0.208 236 L C 1.885 178.558 176.870 -0.328 0.000 1.073 236 L CA 2.366 57.088 54.840 -0.196 0.000 0.745 236 L CB -1.287 40.663 42.059 -0.182 0.000 0.894 236 L HN 0.366 nan 8.230 nan 0.000 0.432 237 D N -0.105 119.969 120.400 -0.544 0.000 2.133 237 D HA -0.261 4.381 4.640 0.003 0.000 0.195 237 D C 1.936 177.772 176.300 -0.772 0.000 0.997 237 D CA 1.758 55.202 54.000 -0.927 0.000 0.840 237 D CB -0.848 39.537 40.800 -0.693 0.000 0.947 237 D HN 0.439 nan 8.370 nan 0.000 0.452 238 A N 0.116 122.457 122.820 -0.798 0.000 1.902 238 A HA -0.081 4.240 4.320 0.003 0.000 0.217 238 A C 2.199 179.528 177.584 -0.425 0.000 1.181 238 A CA 1.386 52.835 52.037 -0.979 0.000 0.623 238 A CB -1.381 17.397 19.000 -0.370 0.000 0.818 238 A HN 0.276 nan 8.150 nan 0.000 0.443 239 F N -0.586 119.129 119.950 -0.391 0.000 2.147 239 F HA -0.240 4.288 4.527 0.002 0.000 0.301 239 F C 1.310 176.811 175.800 -0.497 0.000 1.084 239 F CA 1.660 59.355 58.000 -0.507 0.000 1.268 239 F CB -0.208 38.270 39.000 -0.870 0.000 1.009 239 F HN 0.324 nan 8.300 nan 0.000 0.486 240 Y N 0.140 120.387 120.300 -0.088 0.000 2.718 240 Y HA 0.314 4.866 4.550 0.002 0.000 0.322 240 Y C 1.430 177.269 175.900 -0.101 0.000 1.122 240 Y CA -0.023 58.055 58.100 -0.036 0.000 1.348 240 Y CB 0.116 38.696 38.460 0.201 0.000 1.174 240 Y HN 0.180 nan 8.280 nan 0.000 0.523 241 G N -0.485 108.244 108.800 -0.118 0.000 2.187 241 G HA2 -0.419 3.543 3.960 0.003 0.000 0.261 241 G HA3 -0.419 3.543 3.960 0.003 0.000 0.261 241 G C 0.121 175.094 174.900 0.122 0.000 1.000 241 G CA 0.523 45.602 45.100 -0.035 0.000 0.718 241 G HN 0.648 nan 8.290 nan 0.000 0.519 242 Y N -1.964 118.413 120.300 0.128 0.000 3.978 242 Y HA -0.386 4.166 4.550 0.003 0.000 0.219 242 Y C 2.196 178.211 175.900 0.192 0.000 1.153 242 Y CA 2.059 60.269 58.100 0.183 0.000 1.718 242 Y CB -2.286 36.237 38.460 0.105 0.000 1.541 242 Y HN 0.809 nan 8.280 nan 0.000 0.640 243 Q N -0.875 119.038 119.800 0.188 0.000 2.248 243 Q HA -0.229 4.113 4.340 0.003 0.000 0.208 243 Q C 0.980 176.904 176.000 -0.128 0.000 0.984 243 Q CA 2.310 58.072 55.803 -0.070 0.000 0.875 243 Q CB -0.586 27.970 28.738 -0.304 0.000 0.910 243 Q HN 0.797 nan 8.270 nan 0.000 0.433 244 Y N 0.437 120.801 120.300 0.106 0.000 2.485 244 Y HA 0.427 4.978 4.550 0.002 0.000 0.260 244 Y C 0.900 176.860 175.900 0.099 0.000 1.173 244 Y CA -0.128 57.950 58.100 -0.037 0.000 1.252 244 Y CB 1.243 39.473 38.460 -0.384 0.000 1.123 244 Y HN 0.340 nan 8.280 nan 0.000 0.524 245 G N 1.029 110.045 108.800 0.361 0.000 2.515 245 G HA2 -0.103 3.858 3.960 0.003 0.000 0.686 245 G HA3 -0.103 3.858 3.960 0.003 0.000 0.686 245 G C -1.184 173.955 174.900 0.398 0.000 1.274 245 G CA -1.325 43.958 45.100 0.304 0.000 0.874 245 G HN 0.159 nan 8.290 nan 0.000 0.631 246 R N -0.152 120.505 120.500 0.261 0.000 2.254 246 R HA 0.513 4.855 4.340 0.003 0.000 0.318 246 R C 0.684 177.111 176.300 0.212 0.000 1.031 246 R CA -0.623 55.631 56.100 0.256 0.000 0.905 246 R CB 0.940 31.274 30.300 0.057 0.000 1.050 246 R HN 0.464 nan 8.270 nan 0.000 0.456 247 L N 1.785 123.125 121.223 0.194 0.000 2.456 247 L HA 0.150 4.491 4.340 0.003 0.000 0.272 247 L C 1.188 178.210 176.870 0.254 0.000 1.189 247 L CA 0.000 54.874 54.840 0.057 0.000 0.846 247 L CB 0.584 42.501 42.059 -0.236 0.000 1.111 247 L HN 0.726 nan 8.230 nan 0.000 0.475 248 G N 2.126 111.053 108.800 0.211 0.000 2.380 248 G HA2 0.362 4.324 3.960 0.003 0.000 0.262 248 G HA3 0.362 4.324 3.960 0.003 0.000 0.262 248 G C -1.236 173.858 174.900 0.322 0.000 1.243 248 G CA -0.019 45.253 45.100 0.287 0.000 0.865 248 G HN 0.368 nan 8.290 nan 0.000 0.513 249 Y N 0.549 121.023 120.300 0.290 0.000 2.609 249 Y HA 0.546 5.098 4.550 0.002 0.000 0.342 249 Y C 0.448 176.513 175.900 0.275 0.000 1.058 249 Y CA -1.081 57.208 58.100 0.315 0.000 1.055 249 Y CB 1.874 40.499 38.460 0.275 0.000 1.292 249 Y HN 0.330 nan 8.280 nan 0.000 0.476 250 R N 0.576 121.360 120.500 0.474 0.000 2.500 250 R HA 0.528 4.870 4.340 0.003 0.000 0.277 250 R C -0.356 176.167 176.300 0.373 0.000 1.026 250 R CA -0.473 55.822 56.100 0.326 0.000 1.058 250 R CB 1.641 32.061 30.300 0.199 0.000 1.078 250 R HN 0.712 nan 8.270 nan 0.000 0.509 251 T N 0.934 115.632 114.554 0.241 0.000 2.926 251 T HA 0.743 5.095 4.350 0.003 0.000 0.289 251 T C -0.887 173.788 174.700 -0.042 0.000 1.054 251 T CA -0.634 61.621 62.100 0.257 0.000 1.015 251 T CB 0.943 69.950 68.868 0.232 0.000 1.167 251 T HN 0.304 nan 8.240 nan 0.000 0.526 252 L N 2.291 123.307 121.223 -0.346 0.000 2.401 252 L HA 0.613 4.955 4.340 0.003 0.000 0.266 252 L C -0.865 175.619 176.870 -0.642 0.000 0.991 252 L CA -1.092 53.368 54.840 -0.632 0.000 0.818 252 L CB 2.245 43.650 42.059 -1.091 0.000 1.321 252 L HN 0.543 nan 8.230 nan 0.000 0.413 253 D N 1.565 121.649 120.400 -0.527 0.000 2.248 253 D HA 0.524 5.166 4.640 0.003 0.000 0.246 253 D C -1.155 174.827 176.300 -0.530 0.000 1.027 253 D CA -0.037 53.732 54.000 -0.385 0.000 0.853 253 D CB 2.332 43.048 40.800 -0.140 0.000 1.243 253 D HN 0.133 nan 8.370 nan 0.000 0.462 254 F N 1.050 120.955 119.950 -0.076 0.000 2.449 254 F HA 0.267 4.795 4.527 0.003 0.000 0.342 254 F C 0.831 176.492 175.800 -0.232 0.000 1.127 254 F CA -0.899 56.933 58.000 -0.280 0.000 0.975 254 F CB 1.846 40.347 39.000 -0.831 0.000 1.146 254 F HN -0.171 nan 8.300 nan 0.000 0.444 255 K N 5.119 125.598 120.400 0.132 0.000 2.268 255 K HA 0.209 4.531 4.320 0.003 0.000 0.276 255 K C -0.447 176.258 176.600 0.174 0.000 1.080 255 K CA -0.564 55.811 56.287 0.146 0.000 0.910 255 K CB 0.850 33.503 32.500 0.254 0.000 1.163 255 K HN 0.671 nan 8.250 nan 0.000 0.465 256 K N 4.984 125.439 120.400 0.092 0.000 2.298 256 K HA 0.157 4.479 4.320 0.003 0.000 0.280 256 K C -0.850 175.902 176.600 0.254 0.000 1.032 256 K CA -0.277 56.110 56.287 0.167 0.000 0.958 256 K CB 0.356 32.933 32.500 0.129 0.000 0.978 256 K HN 0.427 nan 8.250 nan 0.000 0.472 257 F N 1.847 121.827 119.950 0.051 0.000 2.664 257 F HA 0.610 5.139 4.527 0.004 0.000 0.317 257 F C -1.196 174.608 175.800 0.006 0.000 1.108 257 F CA -1.371 56.632 58.000 0.006 0.000 0.957 257 F CB 0.987 39.965 39.000 -0.036 0.000 1.365 257 F HN 0.168 nan 8.300 nan 0.000 0.475 258 I N 2.228 122.905 120.570 0.178 0.000 2.418 258 I HA 0.320 4.492 4.170 0.003 0.000 0.287 258 I C -1.582 174.675 176.117 0.232 0.000 1.008 258 I CA -0.845 60.505 61.300 0.084 0.000 1.104 258 I CB 1.840 39.865 38.000 0.041 0.000 1.264 258 I HN 0.660 nan 8.210 nan 0.000 0.438 259 Y N 5.099 125.441 120.300 0.070 0.000 2.409 259 Y HA 0.437 4.989 4.550 0.003 0.000 0.339 259 Y C -0.178 175.787 175.900 0.108 0.000 1.033 259 Y CA -0.698 57.503 58.100 0.168 0.000 1.094 259 Y CB 1.601 40.241 38.460 0.301 0.000 1.210 259 Y HN 0.412 nan 8.280 nan 0.000 0.456 260 Q N 3.864 123.364 119.800 -0.500 0.000 2.509 260 Q HA 0.572 4.914 4.340 0.003 0.000 0.230 260 Q C -0.029 175.772 176.000 -0.332 0.000 1.089 260 Q CA 0.500 56.115 55.803 -0.314 0.000 0.901 260 Q CB 0.463 29.036 28.738 -0.275 0.000 1.208 260 Q HN 1.014 nan 8.270 nan 0.000 0.529 261 G N 2.003 110.783 108.800 -0.034 0.000 2.255 261 G HA2 -0.120 3.842 3.960 0.003 0.000 0.216 261 G HA3 -0.120 3.842 3.960 0.003 0.000 0.216 261 G C -1.472 173.640 174.900 0.353 0.000 1.307 261 G CA -0.628 44.554 45.100 0.137 0.000 1.162 261 G HN 0.417 nan 8.290 nan 0.000 0.494 262 D N -0.218 120.446 120.400 0.440 0.000 2.454 262 D HA 0.455 5.096 4.640 0.003 0.000 0.247 262 D C 0.401 176.858 176.300 0.261 0.000 1.129 262 D CA -0.488 53.716 54.000 0.339 0.000 0.877 262 D CB 1.233 42.176 40.800 0.238 0.000 1.082 262 D HN 0.416 nan 8.370 nan 0.000 0.537 263 Y N 3.648 123.990 120.300 0.070 0.000 2.263 263 Y HA -0.156 4.395 4.550 0.002 0.000 0.292 263 Y C 1.998 177.782 175.900 -0.194 0.000 1.130 263 Y CA 1.995 59.874 58.100 -0.369 0.000 1.179 263 Y CB 0.573 38.861 38.460 -0.286 0.000 0.998 263 Y HN 0.497 nan 8.280 nan 0.000 0.532 264 Q N -2.738 117.012 119.800 -0.083 0.000 2.063 264 Q HA 0.282 4.624 4.340 0.003 0.000 0.234 264 Q C 1.169 177.075 176.000 -0.156 0.000 0.748 264 Q CA 0.546 56.254 55.803 -0.158 0.000 0.915 264 Q CB 0.700 29.435 28.738 -0.005 0.000 1.188 264 Q HN 0.269 nan 8.270 nan 0.000 0.456 265 G N 1.356 110.061 108.800 -0.158 0.000 2.137 265 G HA2 -0.280 3.682 3.960 0.003 0.000 0.237 265 G HA3 -0.280 3.682 3.960 0.003 0.000 0.237 265 G C 0.057 174.419 174.900 -0.896 0.000 1.002 265 G CA 0.127 45.014 45.100 -0.354 0.000 0.702 265 G HN 1.010 nan 8.290 nan 0.000 0.515 266 C N -4.046 114.574 119.300 -1.134 0.000 3.275 266 C HA 0.875 5.337 4.460 0.003 0.000 0.340 266 C C 1.678 176.273 174.990 -0.659 0.000 1.366 266 C CA -0.092 58.340 59.018 -0.976 0.000 1.227 266 C CB 1.208 28.696 27.740 -0.419 0.000 1.512 266 C HN 1.651 nan 8.230 nan 0.000 0.461 267 A N 0.430 123.013 122.820 -0.394 0.000 1.898 267 A HA 0.392 4.713 4.320 0.003 0.000 0.216 267 A C 0.719 178.153 177.584 -0.251 0.000 1.181 267 A CA 1.976 53.760 52.037 -0.423 0.000 0.620 267 A CB -0.430 18.270 19.000 -0.500 0.000 0.819 267 A HN 1.540 nan 8.150 nan 0.000 0.442 268 V N -0.436 119.412 119.914 -0.111 0.000 2.569 268 V HA 0.461 4.583 4.120 0.003 0.000 0.301 268 V C -0.933 175.143 176.094 -0.030 0.000 1.044 268 V CA -0.322 61.970 62.300 -0.013 0.000 0.874 268 V CB 1.476 33.322 31.823 0.039 0.000 1.002 268 V HN 0.460 nan 8.190 nan 0.000 0.424 269 M N 5.273 124.887 119.600 0.024 0.000 2.023 269 M HA 0.580 5.062 4.480 0.003 0.000 0.325 269 M C -0.443 175.863 176.300 0.010 0.000 0.963 269 M CA -0.530 54.751 55.300 -0.032 0.000 0.928 269 M CB 0.491 33.093 32.600 0.003 0.000 1.429 269 M HN 0.588 nan 8.290 nan 0.000 0.404 270 N N 3.413 122.081 118.700 -0.052 0.000 2.479 270 N HA 0.128 4.869 4.740 0.003 0.000 0.257 270 N C -1.569 173.845 175.510 -0.159 0.000 1.232 270 N CA 0.520 53.576 53.050 0.010 0.000 0.920 270 N CB 0.182 38.578 38.487 -0.152 0.000 1.105 270 N HN 0.530 nan 8.380 nan 0.000 0.444 271 Y N 0.049 120.454 120.300 0.176 0.000 2.464 271 Y HA 0.242 4.793 4.550 0.001 0.000 0.326 271 Y C 0.683 176.662 175.900 0.132 0.000 0.969 271 Y CA -0.821 57.352 58.100 0.121 0.000 1.270 271 Y CB 0.811 39.320 38.460 0.082 0.000 1.103 271 Y HN 0.582 nan 8.280 nan 0.000 0.491 272 C N 0.123 119.505 119.300 0.136 0.000 2.456 272 C HA -0.054 4.407 4.460 0.003 0.000 0.279 272 C C 1.550 176.596 174.990 0.093 0.000 1.427 272 C CA 0.356 59.449 59.018 0.125 0.000 1.778 272 C CB -0.613 27.096 27.740 -0.052 0.000 1.842 272 C HN 0.768 nan 8.230 nan 0.000 0.531 273 S N 0.871 116.608 115.700 0.062 0.000 2.548 273 S HA 0.235 4.706 4.470 0.003 0.000 0.277 273 S C 1.317 175.915 174.600 -0.004 0.000 1.315 273 S CA -0.102 58.105 58.200 0.013 0.000 1.050 273 S CB 0.986 64.191 63.200 0.009 0.000 0.918 273 S HN 0.436 nan 8.310 nan 0.000 0.497 274 V N 1.894 121.797 119.914 -0.018 0.000 2.594 274 V HA -0.047 4.074 4.120 0.003 0.000 0.253 274 V C 1.309 177.372 176.094 -0.051 0.000 1.069 274 V CA 1.745 64.026 62.300 -0.032 0.000 1.082 274 V CB -0.681 31.130 31.823 -0.019 0.000 0.680 274 V HN 0.802 nan 8.190 nan 0.000 0.469 275 D N 0.707 121.078 120.400 -0.049 0.000 2.349 275 D HA 0.127 4.769 4.640 0.003 0.000 0.224 275 D C 0.571 176.806 176.300 -0.108 0.000 1.029 275 D CA 0.448 54.414 54.000 -0.058 0.000 0.879 275 D CB 0.525 41.303 40.800 -0.037 0.000 0.906 275 D HN 0.461 nan 8.370 nan 0.000 0.528 276 V N 3.260 123.076 119.914 -0.163 0.000 2.350 276 V HA 0.107 4.228 4.120 0.003 0.000 0.276 276 V C -1.209 174.638 176.094 -0.412 0.000 1.028 276 V CA -1.199 60.880 62.300 -0.369 0.000 0.860 276 V CB 2.104 33.646 31.823 -0.468 0.000 0.990 276 V HN -0.079 nan 8.190 nan 0.000 0.453 277 P HA -0.049 nan 4.420 nan 0.000 0.222 277 P C 0.222 177.421 177.300 -0.167 0.000 1.153 277 P CA 0.710 63.740 63.100 -0.116 0.000 0.798 277 P CB 0.093 31.864 31.700 0.119 0.000 0.796 278 Y N -2.075 118.041 120.300 -0.306 0.000 2.326 278 Y HA 0.425 4.979 4.550 0.005 0.000 0.333 278 Y C 1.980 177.729 175.900 -0.251 0.000 1.240 278 Y CA -0.557 57.163 58.100 -0.633 0.000 1.365 278 Y CB -0.821 37.130 38.460 -0.848 0.000 1.289 278 Y HN -0.360 nan 8.280 nan 0.000 0.548 279 T N 0.900 115.421 114.554 -0.055 0.000 2.894 279 T HA 0.083 4.435 4.350 0.003 0.000 0.258 279 T C 0.109 175.010 174.700 0.334 0.000 1.043 279 T CA 0.872 62.990 62.100 0.032 0.000 1.141 279 T CB -0.132 68.662 68.868 -0.124 0.000 0.873 279 T HN 0.849 nan 8.240 nan 0.000 0.449 280 R N -0.740 119.971 120.500 0.352 0.000 2.728 280 R HA 0.517 4.859 4.340 0.003 0.000 0.274 280 R C -2.068 174.436 176.300 0.340 0.000 1.032 280 R CA -0.851 55.517 56.100 0.448 0.000 0.866 280 R CB 0.500 31.005 30.300 0.343 0.000 1.263 280 R HN 0.156 nan 8.270 nan 0.000 0.475 281 I N 1.454 122.241 120.570 0.362 0.000 2.465 281 I HA 0.373 4.545 4.170 0.003 0.000 0.291 281 I C -0.284 175.940 176.117 0.178 0.000 1.014 281 I CA -0.916 60.526 61.300 0.237 0.000 1.093 281 I CB 2.498 40.654 38.000 0.261 0.000 1.267 281 I HN 0.788 nan 8.210 nan 0.000 0.431 282 T N 1.229 115.857 114.554 0.123 0.000 2.823 282 T HA 0.476 4.827 4.350 0.003 0.000 0.279 282 T C -0.623 174.014 174.700 -0.104 0.000 0.998 282 T CA -0.779 61.312 62.100 -0.015 0.000 0.994 282 T CB 1.905 70.738 68.868 -0.058 0.000 0.960 282 T HN 0.644 nan 8.240 nan 0.000 0.448 283 E N 1.606 121.706 120.200 -0.167 0.000 2.102 283 E HA 0.212 4.564 4.350 0.003 0.000 0.263 283 E C 0.569 177.037 176.600 -0.220 0.000 0.894 283 E CA -0.757 55.586 56.400 -0.095 0.000 0.746 283 E CB 0.477 30.231 29.700 0.091 0.000 1.129 283 E HN 0.788 nan 8.360 nan 0.000 0.416 284 H N 4.261 123.168 119.070 -0.273 0.000 2.457 284 H HA -0.108 4.450 4.556 0.002 0.000 0.294 284 H C 1.634 176.786 175.328 -0.294 0.000 1.064 284 H CA 1.544 57.430 56.048 -0.270 0.000 1.330 284 H CB 0.460 30.053 29.762 -0.280 0.000 1.395 284 H HN 0.512 nan 8.280 nan 0.000 0.541 285 K N 0.483 120.776 120.400 -0.178 0.000 2.283 285 K HA -0.147 4.175 4.320 0.003 0.000 0.202 285 K C 1.291 177.661 176.600 -0.382 0.000 1.048 285 K CA 1.133 57.269 56.287 -0.252 0.000 0.948 285 K CB -0.415 31.951 32.500 -0.222 0.000 0.742 285 K HN 0.239 nan 8.250 nan 0.000 0.458 286 Y N 0.489 120.585 120.300 -0.339 0.000 2.483 286 Y HA -0.069 4.482 4.550 0.003 0.000 0.291 286 Y C 1.252 176.940 175.900 -0.353 0.000 1.143 286 Y CA 0.939 58.841 58.100 -0.329 0.000 1.289 286 Y CB -0.166 38.096 38.460 -0.330 0.000 0.983 286 Y HN 0.011 nan 8.280 nan 0.000 0.556 287 F N -1.966 117.910 119.950 -0.122 0.000 2.710 287 F HA -0.004 4.525 4.527 0.002 0.000 0.298 287 F C 1.025 176.600 175.800 -0.375 0.000 1.137 287 F CA 0.292 58.089 58.000 -0.338 0.000 1.444 287 F CB 0.078 38.835 39.000 -0.406 0.000 1.111 287 F HN -0.289 nan 8.300 nan 0.000 0.580 288 S N 1.523 116.999 115.700 -0.373 0.000 2.078 288 S HA 0.178 4.650 4.470 0.003 0.000 0.168 288 S C -1.771 172.261 174.600 -0.947 0.000 1.542 288 S CA -0.963 56.592 58.200 -1.076 0.000 1.223 288 S CB 0.429 63.021 63.200 -1.014 0.000 1.152 288 S HN -0.007 nan 8.310 nan 0.000 0.452 289 P HA -0.034 nan 4.420 nan 0.000 0.226 289 P C 0.980 178.251 177.300 -0.049 0.000 1.153 289 P CA 0.492 63.527 63.100 -0.109 0.000 0.777 289 P CB -0.231 31.586 31.700 0.194 0.000 0.794 290 W N 0.564 121.893 121.300 0.048 0.000 3.077 290 W HA 0.277 4.939 4.660 0.003 0.000 0.245 290 W C 0.016 176.518 176.519 -0.028 0.000 1.316 290 W CA -0.448 56.908 57.345 0.019 0.000 1.537 290 W CB -0.769 28.711 29.460 0.032 0.000 1.131 290 W HN -0.105 nan 8.180 nan 0.000 0.695 291 E N 1.152 121.033 120.200 -0.533 0.000 2.244 291 E HA 0.312 4.663 4.350 0.003 0.000 0.266 291 E C -0.848 175.488 176.600 -0.439 0.000 0.914 291 E CA -1.239 54.885 56.400 -0.461 0.000 0.794 291 E CB 1.668 31.033 29.700 -0.557 0.000 1.210 291 E HN 0.069 nan 8.360 nan 0.000 0.414 292 Q N 1.549 121.049 119.800 -0.499 0.000 2.365 292 Q HA 0.427 4.769 4.340 0.003 0.000 0.269 292 Q C -1.429 174.198 176.000 -0.622 0.000 1.061 292 Q CA -0.593 54.953 55.803 -0.430 0.000 0.816 292 Q CB 1.607 30.210 28.738 -0.224 0.000 1.325 292 Q HN 0.449 nan 8.270 nan 0.000 0.446 293 H N 2.355 121.339 119.070 -0.143 0.000 2.865 293 H HA 0.238 4.795 4.556 0.003 0.000 0.362 293 H C -0.628 174.648 175.328 -0.088 0.000 1.114 293 H CA -0.624 55.356 56.048 -0.114 0.000 1.208 293 H CB 2.088 31.769 29.762 -0.135 0.000 1.727 293 H HN 0.809 nan 8.280 nan 0.000 0.534 294 D N 2.009 122.442 120.400 0.055 0.000 2.183 294 D HA 0.003 4.645 4.640 0.003 0.000 0.205 294 D C 1.284 177.600 176.300 0.026 0.000 0.962 294 D CA 0.657 54.670 54.000 0.023 0.000 0.849 294 D CB 0.389 41.191 40.800 0.004 0.000 0.978 294 D HN 0.616 nan 8.370 nan 0.000 0.488 295 G N 0.106 108.920 108.800 0.024 0.000 2.372 295 G HA2 0.350 4.311 3.960 0.003 0.000 0.283 295 G HA3 0.350 4.311 3.960 0.003 0.000 0.283 295 G C -0.605 174.291 174.900 -0.007 0.000 1.177 295 G CA -0.144 44.956 45.100 0.001 0.000 0.842 295 G HN 0.005 nan 8.290 nan 0.000 0.503 296 S N 0.788 116.503 115.700 0.024 0.000 2.473 296 S HA 0.511 4.982 4.470 0.003 0.000 0.307 296 S C -0.154 174.404 174.600 -0.071 0.000 1.094 296 S CA -0.593 57.606 58.200 -0.001 0.000 1.070 296 S CB 1.294 64.568 63.200 0.122 0.000 1.019 296 S HN 0.444 nan 8.310 nan 0.000 0.480 297 V N 4.963 124.783 119.914 -0.157 0.000 2.432 297 V HA 0.436 4.557 4.120 0.003 0.000 0.275 297 V C 0.085 176.009 176.094 -0.285 0.000 1.043 297 V CA -0.465 61.697 62.300 -0.231 0.000 0.925 297 V CB 0.475 32.130 31.823 -0.280 0.000 0.985 297 V HN 1.029 nan 8.190 nan 0.000 0.466 298 C N 3.820 122.814 119.300 -0.511 0.000 2.719 298 C HA 0.666 5.128 4.460 0.003 0.000 0.327 298 C C -0.587 174.205 174.990 -0.331 0.000 1.238 298 C CA -1.081 57.578 59.018 -0.598 0.000 1.727 298 C CB 1.633 28.665 27.740 -1.182 0.000 2.256 298 C HN 0.813 nan 8.230 nan 0.000 0.489 299 Y N 0.409 120.556 120.300 -0.256 0.000 2.346 299 Y HA 0.351 4.903 4.550 0.002 0.000 0.332 299 Y C 0.152 176.114 175.900 0.103 0.000 0.985 299 Y CA -0.786 57.331 58.100 0.028 0.000 1.112 299 Y CB 1.337 39.926 38.460 0.215 0.000 1.170 299 Y HN 0.557 nan 8.280 nan 0.000 0.447 300 K N 3.041 123.615 120.400 0.291 0.000 2.205 300 K HA 0.164 4.485 4.320 0.003 0.000 0.279 300 K C -0.575 176.084 176.600 0.100 0.000 1.027 300 K CA -0.356 55.954 56.287 0.038 0.000 0.932 300 K CB 1.196 33.632 32.500 -0.106 0.000 1.032 300 K HN 0.581 nan 8.250 nan 0.000 0.466 301 E N 3.254 123.417 120.200 -0.061 0.000 2.165 301 E HA 0.210 4.561 4.350 0.003 0.000 0.266 301 E C -1.522 174.906 176.600 -0.287 0.000 0.889 301 E CA -0.715 55.673 56.400 -0.019 0.000 0.756 301 E CB 0.733 30.547 29.700 0.190 0.000 1.131 301 E HN 0.368 nan 8.360 nan 0.000 0.411 302 Y N 1.391 121.617 120.300 -0.125 0.000 2.393 302 Y HA 0.326 4.877 4.550 0.001 0.000 0.341 302 Y C 0.304 176.088 175.900 -0.194 0.000 0.988 302 Y CA -0.889 57.147 58.100 -0.107 0.000 1.078 302 Y CB 2.165 40.582 38.460 -0.071 0.000 1.203 302 Y HN 0.292 nan 8.280 nan 0.000 0.453 303 S N 3.500 119.176 115.700 -0.040 0.000 2.508 303 S HA 0.769 5.240 4.470 0.003 0.000 0.284 303 S C -0.424 174.152 174.600 -0.040 0.000 1.192 303 S CA -0.453 57.687 58.200 -0.099 0.000 1.070 303 S CB 0.394 63.478 63.200 -0.194 0.000 1.004 303 S HN 0.793 nan 8.310 nan 0.000 0.493 304 R N 1.306 121.794 120.500 -0.019 0.000 2.817 304 R HA 0.682 5.024 4.340 0.003 0.000 0.268 304 R C -0.943 175.390 176.300 0.055 0.000 1.027 304 R CA -0.828 55.282 56.100 0.016 0.000 0.928 304 R CB 1.493 31.804 30.300 0.018 0.000 1.228 304 R HN 0.698 nan 8.270 nan 0.000 0.469 305 A N 0.679 123.541 122.820 0.070 0.000 2.477 305 A HA 0.162 4.484 4.320 0.003 0.000 0.246 305 A C -0.089 177.566 177.584 0.119 0.000 1.078 305 A CA -0.149 51.953 52.037 0.108 0.000 0.770 305 A CB 0.155 19.211 19.000 0.093 0.000 1.011 305 A HN 0.731 nan 8.150 nan 0.000 0.494 306 C N 3.324 122.727 119.300 0.172 0.000 2.576 306 C HA 0.472 4.934 4.460 0.003 0.000 0.401 306 C C 0.407 175.470 174.990 0.121 0.000 1.314 306 C CA -0.245 58.876 59.018 0.171 0.000 1.855 306 C CB -1.440 26.456 27.740 0.259 0.000 2.537 306 C HN 0.887 nan 8.230 nan 0.000 0.578 307 E N 2.779 123.025 120.200 0.077 0.000 2.316 307 E HA 0.216 4.567 4.350 0.003 0.000 0.258 307 E C 0.616 177.223 176.600 0.011 0.000 0.952 307 E CA -0.621 55.802 56.400 0.039 0.000 0.818 307 E CB 1.104 30.821 29.700 0.028 0.000 1.260 307 E HN 0.646 nan 8.360 nan 0.000 0.416 308 E N 0.470 120.656 120.200 -0.023 0.000 2.171 308 E HA -0.199 4.153 4.350 0.003 0.000 0.197 308 E C 0.938 177.517 176.600 -0.036 0.000 0.997 308 E CA 0.985 57.347 56.400 -0.063 0.000 0.810 308 E CB 0.015 29.664 29.700 -0.085 0.000 0.738 308 E HN 0.296 nan 8.360 nan 0.000 0.467 309 N N 0.814 119.508 118.700 -0.011 0.000 2.353 309 N HA -0.004 4.738 4.740 0.003 0.000 0.185 309 N C -0.335 175.186 175.510 0.019 0.000 1.098 309 N CA 0.399 53.450 53.050 0.002 0.000 0.872 309 N CB 0.365 38.855 38.487 0.005 0.000 0.970 309 N HN 0.110 nan 8.380 nan 0.000 0.467 310 D N 0.766 121.182 120.400 0.027 0.000 2.283 310 D HA 0.255 4.896 4.640 0.003 0.000 0.248 310 D C 0.688 177.009 176.300 0.035 0.000 1.072 310 D CA -0.350 53.685 54.000 0.058 0.000 0.929 310 D CB 1.738 42.588 40.800 0.083 0.000 1.182 310 D HN -0.054 nan 8.370 nan 0.000 0.433 311 I N 2.987 123.595 120.570 0.064 0.000 2.556 311 I HA 0.080 4.252 4.170 0.003 0.000 0.284 311 I C -1.895 174.144 176.117 -0.129 0.000 1.114 311 I CA -1.317 59.937 61.300 -0.076 0.000 1.418 311 I CB 0.597 38.542 38.000 -0.091 0.000 1.394 311 I HN 0.027 nan 8.210 nan 0.000 0.552 312 P HA 0.160 nan 4.420 nan 0.000 0.285 312 P C -1.020 176.046 177.300 -0.391 0.000 1.259 312 P CA 0.087 62.959 63.100 -0.380 0.000 0.794 312 P CB 1.198 32.282 31.700 -1.027 0.000 0.940 313 Y N 1.451 121.837 120.300 0.143 0.000 2.837 313 Y HA 0.227 4.779 4.550 0.004 0.000 0.212 313 Y C 0.771 176.812 175.900 0.236 0.000 0.997 313 Y CA 0.612 58.765 58.100 0.089 0.000 1.530 313 Y CB -0.412 38.005 38.460 -0.072 0.000 1.272 313 Y HN 0.179 nan 8.280 nan 0.000 0.480 314 Y N 3.389 124.065 120.300 0.626 0.000 2.350 314 Y HA 0.299 4.850 4.550 0.003 0.000 0.340 314 Y C -2.286 173.754 175.900 0.235 0.000 1.006 314 Y CA -2.906 55.452 58.100 0.430 0.000 1.166 314 Y CB 0.475 39.072 38.460 0.228 0.000 1.168 314 Y HN -0.038 nan 8.280 nan 0.000 0.502 315 P HA 0.146 nan 4.420 nan 0.000 0.280 315 P C 0.358 177.581 177.300 -0.127 0.000 1.244 315 P CA 0.057 62.787 63.100 -0.616 0.000 0.784 315 P CB 1.599 32.749 31.700 -0.918 0.000 0.913 316 I N 2.457 123.012 120.570 -0.024 0.000 2.277 316 I HA -0.076 4.096 4.170 0.003 0.000 0.243 316 I C 1.185 177.279 176.117 -0.037 0.000 1.094 316 I CA 0.476 61.830 61.300 0.089 0.000 1.393 316 I CB -0.311 37.790 38.000 0.169 0.000 1.078 316 I HN 0.451 nan 8.210 nan 0.000 0.417 317 R N 1.055 121.588 120.500 0.055 0.000 3.422 317 R HA -0.162 4.180 4.340 0.003 0.000 0.267 317 R C -0.371 175.927 176.300 -0.002 0.000 1.074 317 R CA 0.035 56.157 56.100 0.038 0.000 0.718 317 R CB -1.242 28.969 30.300 -0.148 0.000 1.157 317 R HN 0.377 nan 8.270 nan 0.000 0.440 318 Q N -0.015 119.797 119.800 0.020 0.000 2.239 318 Q HA 0.216 4.557 4.340 0.003 0.000 0.193 318 Q C 1.369 177.383 176.000 0.024 0.000 1.004 318 Q CA -0.526 55.273 55.803 -0.007 0.000 1.040 318 Q CB 0.192 28.915 28.738 -0.026 0.000 1.149 318 Q HN 0.224 nan 8.270 nan 0.000 0.535 319 M N 0.276 119.881 119.600 0.009 0.000 2.080 319 M HA -0.147 4.335 4.480 0.003 0.000 0.260 319 M C 1.425 177.737 176.300 0.019 0.000 1.068 319 M CA 2.714 58.020 55.300 0.010 0.000 1.109 319 M CB -0.803 31.797 32.600 0.000 0.000 1.342 319 M HN 0.721 nan 8.290 nan 0.000 0.405 320 G N -0.039 108.776 108.800 0.025 0.000 2.418 320 G HA2 -0.240 3.721 3.960 0.003 0.000 0.217 320 G HA3 -0.240 3.721 3.960 0.003 0.000 0.217 320 G C 1.111 176.033 174.900 0.036 0.000 1.158 320 G CA 1.180 46.297 45.100 0.027 0.000 0.771 320 G HN 0.585 nan 8.290 nan 0.000 0.545 321 E N -0.120 120.119 120.200 0.064 0.000 2.106 321 E HA 0.007 4.358 4.350 0.003 0.000 0.192 321 E C 2.593 179.235 176.600 0.071 0.000 0.984 321 E CA 0.739 57.182 56.400 0.073 0.000 0.806 321 E CB -0.147 29.667 29.700 0.190 0.000 0.750 321 E HN 0.222 nan 8.360 nan 0.000 0.458 322 M N -0.002 119.658 119.600 0.100 0.000 2.175 322 M HA 0.031 4.513 4.480 0.003 0.000 0.264 322 M C 2.204 178.518 176.300 0.023 0.000 1.063 322 M CA 1.291 56.643 55.300 0.086 0.000 1.119 322 M CB -1.007 31.633 32.600 0.066 0.000 1.377 322 M HN 0.180 nan 8.290 nan 0.000 0.415 323 A N -0.096 122.723 122.820 -0.001 0.000 1.897 323 A HA -0.092 4.230 4.320 0.003 0.000 0.215 323 A C 2.197 179.737 177.584 -0.074 0.000 1.181 323 A CA 0.992 53.004 52.037 -0.042 0.000 0.620 323 A CB -0.805 18.169 19.000 -0.043 0.000 0.821 323 A HN 0.389 nan 8.150 nan 0.000 0.443 324 L N -0.510 120.688 121.223 -0.042 0.000 2.042 324 L HA -0.134 4.208 4.340 0.003 0.000 0.210 324 L C 2.234 179.111 176.870 0.010 0.000 1.076 324 L CA 2.005 56.824 54.840 -0.035 0.000 0.749 324 L CB -0.656 41.432 42.059 0.050 0.000 0.893 324 L HN 0.377 nan 8.230 nan 0.000 0.432 325 L N -0.489 120.745 121.223 0.020 0.000 2.017 325 L HA -0.177 4.165 4.340 0.003 0.000 0.208 325 L C 2.422 179.317 176.870 0.042 0.000 1.073 325 L CA 1.714 56.595 54.840 0.068 0.000 0.745 325 L CB -0.960 41.128 42.059 0.049 0.000 0.894 325 L HN 0.285 nan 8.230 nan 0.000 0.432 326 E N 0.351 120.531 120.200 -0.033 0.000 2.147 326 E HA -0.289 4.063 4.350 0.003 0.000 0.199 326 E C 2.176 178.688 176.600 -0.147 0.000 1.005 326 E CA 1.642 57.996 56.400 -0.078 0.000 0.810 326 E CB -0.219 29.427 29.700 -0.091 0.000 0.736 326 E HN 0.589 nan 8.360 nan 0.000 0.460 327 K N -0.754 119.475 120.400 -0.285 0.000 2.155 327 K HA -0.092 4.229 4.320 0.003 0.000 0.203 327 K C 2.097 178.461 176.600 -0.393 0.000 1.052 327 K CA 0.887 56.839 56.287 -0.559 0.000 0.948 327 K CB -0.120 31.693 32.500 -1.146 0.000 0.728 327 K HN 0.210 nan 8.250 nan 0.000 0.448 328 Y N 0.656 120.900 120.300 -0.094 0.000 2.314 328 Y HA -0.037 4.514 4.550 0.002 0.000 0.294 328 Y C 1.966 177.819 175.900 -0.079 0.000 1.119 328 Y CA 0.404 58.472 58.100 -0.053 0.000 1.179 328 Y CB -0.007 38.465 38.460 0.019 0.000 1.025 328 Y HN -0.096 nan 8.280 nan 0.000 0.541 329 L N -0.766 120.522 121.223 0.109 0.000 2.013 329 L HA -0.316 4.025 4.340 0.003 0.000 0.212 329 L C 2.380 179.303 176.870 0.088 0.000 1.073 329 L CA 1.668 56.572 54.840 0.106 0.000 0.753 329 L CB -0.828 41.230 42.059 -0.002 0.000 0.890 329 L HN 0.157 nan 8.230 nan 0.000 0.432 330 S N 0.023 115.720 115.700 -0.004 0.000 2.383 330 S HA -0.145 4.327 4.470 0.003 0.000 0.229 330 S C 1.989 176.582 174.600 -0.012 0.000 1.030 330 S CA 1.174 59.367 58.200 -0.012 0.000 1.002 330 S CB -0.330 62.831 63.200 -0.065 0.000 0.829 330 S HN 0.285 nan 8.310 nan 0.000 0.467 331 L N 1.082 122.251 121.223 -0.090 0.000 2.017 331 L HA -0.159 4.182 4.340 0.003 0.000 0.208 331 L C 2.890 179.751 176.870 -0.015 0.000 1.073 331 L CA 1.349 56.071 54.840 -0.197 0.000 0.745 331 L CB -0.832 40.804 42.059 -0.705 0.000 0.894 331 L HN 0.357 nan 8.230 nan 0.000 0.432 332 A N -0.429 122.437 122.820 0.078 0.000 1.908 332 A HA -0.204 4.117 4.320 0.003 0.000 0.218 332 A C 2.074 179.797 177.584 0.232 0.000 1.181 332 A CA 1.483 53.688 52.037 0.280 0.000 0.627 332 A CB -0.403 18.747 19.000 0.250 0.000 0.818 332 A HN 0.396 nan 8.150 nan 0.000 0.445 333 E N 0.311 120.639 120.200 0.214 0.000 2.409 333 E HA -0.102 4.249 4.350 0.003 0.000 0.198 333 E C 0.299 176.969 176.600 0.117 0.000 1.024 333 E CA 0.542 57.050 56.400 0.180 0.000 0.861 333 E CB -0.232 29.567 29.700 0.165 0.000 0.788 333 E HN 0.552 nan 8.360 nan 0.000 0.521 334 N N 1.042 119.808 118.700 0.110 0.000 2.251 334 N HA 0.030 4.771 4.740 0.003 0.000 0.217 334 N C 0.028 175.596 175.510 0.096 0.000 1.124 334 N CA 0.094 53.197 53.050 0.088 0.000 0.843 334 N CB 0.624 39.157 38.487 0.076 0.000 1.024 334 N HN 0.098 nan 8.380 nan 0.000 0.501 335 E N -0.961 119.300 120.200 0.102 0.000 2.250 335 E HA 0.417 4.769 4.350 0.003 0.000 0.265 335 E C 0.540 177.137 176.600 -0.004 0.000 1.033 335 E CA -0.089 56.357 56.400 0.078 0.000 0.888 335 E CB 1.210 30.975 29.700 0.108 0.000 1.151 335 E HN -0.117 nan 8.360 nan 0.000 0.412 336 T N 0.447 114.972 114.554 -0.047 0.000 3.125 336 T HA 0.187 4.538 4.350 0.003 0.000 0.252 336 T C 0.026 174.630 174.700 -0.159 0.000 0.981 336 T CA -0.157 61.902 62.100 -0.068 0.000 1.069 336 T CB 0.178 69.034 68.868 -0.020 0.000 1.091 336 T HN 0.272 nan 8.240 nan 0.000 0.460 337 N N 1.553 120.102 118.700 -0.251 0.000 2.761 337 N HA 0.476 5.217 4.740 0.003 0.000 0.317 337 N C -1.187 173.694 175.510 -1.047 0.000 1.546 337 N CA 0.047 52.820 53.050 -0.462 0.000 1.015 337 N CB 1.038 39.371 38.487 -0.256 0.000 1.343 337 N HN 0.436 nan 8.380 nan 0.000 0.504 338 I N -0.506 119.480 120.570 -0.973 0.000 2.775 338 I HA 0.293 4.465 4.170 0.003 0.000 0.295 338 I C -1.232 174.413 176.117 -0.787 0.000 1.287 338 I CA -0.295 60.382 61.300 -1.038 0.000 1.029 338 I CB 2.224 39.667 38.000 -0.929 0.000 1.282 338 I HN -0.147 nan 8.210 nan 0.000 0.426 339 T N 6.513 120.612 114.554 -0.759 0.000 2.841 339 T HA 0.538 4.889 4.350 0.003 0.000 0.285 339 T C -0.924 173.428 174.700 -0.581 0.000 0.991 339 T CA -0.207 61.586 62.100 -0.512 0.000 0.966 339 T CB 0.783 69.538 68.868 -0.187 0.000 0.962 339 T HN 0.204 nan 8.240 nan 0.000 0.438 340 F N 2.767 122.492 119.950 -0.376 0.000 2.404 340 F HA 0.653 5.182 4.527 0.003 0.000 0.339 340 F C 0.579 176.412 175.800 0.055 0.000 1.105 340 F CA -0.704 57.186 58.000 -0.184 0.000 1.087 340 F CB 1.316 40.165 39.000 -0.251 0.000 1.143 340 F HN 0.357 nan 8.300 nan 0.000 0.491 341 V N -0.034 120.048 119.914 0.280 0.000 3.159 341 V HA 1.042 5.164 4.120 0.003 0.000 0.308 341 V C -0.242 175.953 176.094 0.170 0.000 1.190 341 V CA -0.673 61.755 62.300 0.214 0.000 1.037 341 V CB 1.152 33.055 31.823 0.133 0.000 1.060 341 V HN 1.372 nan 8.190 nan 0.000 0.437 342 G N 2.619 111.493 108.800 0.124 0.000 2.699 342 G HA2 -0.097 3.864 3.960 0.003 0.000 0.686 342 G HA3 -0.097 3.864 3.960 0.003 0.000 0.686 342 G C 0.282 175.238 174.900 0.093 0.000 1.301 342 G CA 0.390 45.535 45.100 0.074 0.000 0.816 342 G HN 1.866 nan 8.290 nan 0.000 0.595 343 R N -0.110 120.418 120.500 0.047 0.000 2.140 343 R HA -0.156 4.185 4.340 0.003 0.000 0.250 343 R C 2.222 178.621 176.300 0.165 0.000 1.150 343 R CA 2.193 58.333 56.100 0.066 0.000 0.966 343 R CB -0.380 29.924 30.300 0.006 0.000 0.869 343 R HN 0.496 nan 8.270 nan 0.000 0.445 344 L N 0.055 121.361 121.223 0.138 0.000 2.202 344 L HA 0.152 4.494 4.340 0.003 0.000 0.205 344 L C 2.661 179.660 176.870 0.215 0.000 1.083 344 L CA 0.860 55.805 54.840 0.175 0.000 0.790 344 L CB -0.415 41.668 42.059 0.041 0.000 0.942 344 L HN 0.447 nan 8.230 nan 0.000 0.452 345 G N -0.573 108.353 108.800 0.210 0.000 2.534 345 G HA2 -0.171 3.791 3.960 0.003 0.000 0.217 345 G HA3 -0.171 3.791 3.960 0.003 0.000 0.217 345 G C 1.339 176.423 174.900 0.307 0.000 1.128 345 G CA 1.297 46.573 45.100 0.294 0.000 0.784 345 G HN 0.439 nan 8.290 nan 0.000 0.542 346 T N -5.371 109.352 114.554 0.281 0.000 3.111 346 T HA 0.176 4.528 4.350 0.003 0.000 0.284 346 T C 0.666 175.520 174.700 0.257 0.000 0.983 346 T CA -0.357 61.895 62.100 0.253 0.000 0.900 346 T CB -0.084 68.905 68.868 0.201 0.000 1.132 346 T HN 0.430 nan 8.240 nan 0.000 0.531 347 Y N 2.208 122.589 120.300 0.135 0.000 3.389 347 Y HA -0.255 4.296 4.550 0.002 0.000 0.213 347 Y C -0.328 175.631 175.900 0.099 0.000 1.272 347 Y CA 0.002 58.181 58.100 0.133 0.000 1.444 347 Y CB -1.920 36.594 38.460 0.090 0.000 1.445 347 Y HN 0.511 nan 8.280 nan 0.000 0.583 348 R N 0.100 120.603 120.500 0.005 0.000 2.837 348 R HA 0.454 4.795 4.340 0.003 0.000 0.271 348 R C -1.270 175.064 176.300 0.057 0.000 0.993 348 R CA -1.111 54.973 56.100 -0.026 0.000 0.931 348 R CB 1.501 31.817 30.300 0.027 0.000 1.206 348 R HN 0.154 nan 8.270 nan 0.000 0.474 349 Y N 2.455 122.764 120.300 0.016 0.000 2.393 349 Y HA 0.374 4.926 4.550 0.003 0.000 0.338 349 Y C -1.055 174.896 175.900 0.085 0.000 1.029 349 Y CA -0.086 58.073 58.100 0.099 0.000 1.239 349 Y CB 0.483 39.050 38.460 0.178 0.000 1.170 349 Y HN 0.329 nan 8.280 nan 0.000 0.515 350 L N 6.656 127.539 121.223 -0.567 0.000 2.376 350 L HA 0.332 4.674 4.340 0.003 0.000 0.275 350 L C -0.537 176.022 176.870 -0.519 0.000 0.987 350 L CA -1.024 53.606 54.840 -0.351 0.000 0.828 350 L CB 1.572 43.527 42.059 -0.174 0.000 1.249 350 L HN 0.610 nan 8.230 nan 0.000 0.409 351 D N 2.496 122.720 120.400 -0.292 0.000 2.361 351 D HA 0.111 4.753 4.640 0.003 0.000 0.239 351 D C 1.149 177.219 176.300 -0.383 0.000 1.200 351 D CA -0.043 53.776 54.000 -0.303 0.000 0.915 351 D CB 1.145 41.827 40.800 -0.198 0.000 1.170 351 D HN 0.524 nan 8.370 nan 0.000 0.444 352 M N 0.515 119.810 119.600 -0.507 0.000 2.106 352 M HA -0.205 4.277 4.480 0.003 0.000 0.259 352 M C 1.747 177.671 176.300 -0.627 0.000 1.068 352 M CA 1.553 56.495 55.300 -0.597 0.000 1.100 352 M CB -0.305 31.883 32.600 -0.687 0.000 1.351 352 M HN 0.460 nan 8.290 nan 0.000 0.404 353 D N 0.023 119.957 120.400 -0.776 0.000 2.144 353 D HA -0.110 4.531 4.640 0.003 0.000 0.200 353 D C 1.828 178.001 176.300 -0.213 0.000 0.978 353 D CA 1.375 55.097 54.000 -0.463 0.000 0.833 353 D CB -0.572 39.936 40.800 -0.487 0.000 0.961 353 D HN 0.269 nan 8.370 nan 0.000 0.470 354 V N 1.230 121.021 119.914 -0.205 0.000 2.427 354 V HA -0.198 3.923 4.120 0.003 0.000 0.248 354 V C 2.754 178.787 176.094 -0.102 0.000 1.051 354 V CA 2.071 64.309 62.300 -0.103 0.000 1.048 354 V CB -0.843 30.940 31.823 -0.067 0.000 0.666 354 V HN 0.304 nan 8.190 nan 0.000 0.456 355 T N 0.352 114.818 114.554 -0.148 0.000 2.746 355 T HA -0.114 4.237 4.350 0.003 0.000 0.267 355 T C 1.824 176.462 174.700 -0.102 0.000 1.039 355 T CA 1.745 63.781 62.100 -0.107 0.000 1.142 355 T CB -0.261 68.542 68.868 -0.108 0.000 0.866 355 T HN 0.350 nan 8.240 nan 0.000 0.444 356 I N 1.270 121.743 120.570 -0.161 0.000 2.252 356 I HA -0.151 4.021 4.170 0.003 0.000 0.245 356 I C 2.895 178.918 176.117 -0.156 0.000 1.102 356 I CA 1.041 62.245 61.300 -0.160 0.000 1.385 356 I CB -0.455 37.440 38.000 -0.175 0.000 1.064 356 I HN 0.181 nan 8.210 nan 0.000 0.414 357 A N 0.418 123.174 122.820 -0.107 0.000 1.902 357 A HA -0.227 4.094 4.320 0.003 0.000 0.217 357 A C 2.231 179.779 177.584 -0.060 0.000 1.181 357 A CA 1.703 53.695 52.037 -0.075 0.000 0.623 357 A CB -0.572 18.411 19.000 -0.028 0.000 0.818 357 A HN 0.442 nan 8.150 nan 0.000 0.443 358 E N -0.399 119.774 120.200 -0.046 0.000 2.106 358 E HA -0.093 4.259 4.350 0.003 0.000 0.192 358 E C 2.309 178.889 176.600 -0.034 0.000 0.984 358 E CA 0.845 57.234 56.400 -0.018 0.000 0.806 358 E CB -0.252 29.453 29.700 0.009 0.000 0.750 358 E HN 0.628 nan 8.360 nan 0.000 0.458 359 A N 1.160 123.939 122.820 -0.069 0.000 1.898 359 A HA -0.134 4.187 4.320 0.003 0.000 0.216 359 A C 2.185 179.691 177.584 -0.130 0.000 1.181 359 A CA 0.922 52.898 52.037 -0.102 0.000 0.620 359 A CB -0.569 18.368 19.000 -0.104 0.000 0.819 359 A HN 0.113 nan 8.150 nan 0.000 0.442 360 L N -0.645 120.488 121.223 -0.150 0.000 2.083 360 L HA -0.188 4.153 4.340 0.003 0.000 0.209 360 L C 2.560 179.387 176.870 -0.072 0.000 1.083 360 L CA 1.735 56.490 54.840 -0.142 0.000 0.752 360 L CB -0.384 41.567 42.059 -0.180 0.000 0.899 360 L HN 0.317 nan 8.230 nan 0.000 0.433 361 K N 0.071 120.443 120.400 -0.047 0.000 2.097 361 K HA -0.112 4.210 4.320 0.003 0.000 0.205 361 K C 1.977 178.584 176.600 0.012 0.000 1.050 361 K CA 1.870 58.153 56.287 -0.007 0.000 0.938 361 K CB -0.594 31.910 32.500 0.008 0.000 0.718 361 K HN 0.099 nan 8.250 nan 0.000 0.442 362 T N 0.480 115.035 114.554 0.001 0.000 2.708 362 T HA -0.068 4.284 4.350 0.003 0.000 0.266 362 T C 1.775 176.485 174.700 0.016 0.000 1.037 362 T CA 1.480 63.600 62.100 0.033 0.000 1.146 362 T CB -0.510 68.368 68.868 0.017 0.000 0.865 362 T HN 0.381 nan 8.240 nan 0.000 0.435 363 A N 1.437 124.208 122.820 -0.081 0.000 1.883 363 A HA -0.182 4.140 4.320 0.003 0.000 0.217 363 A C 2.222 179.839 177.584 0.055 0.000 1.186 363 A CA 2.044 54.046 52.037 -0.059 0.000 0.624 363 A CB -0.732 18.207 19.000 -0.102 0.000 0.822 363 A HN 0.618 nan 8.150 nan 0.000 0.444 364 E N -0.171 120.046 120.200 0.028 0.000 2.049 364 E HA -0.180 4.171 4.350 0.003 0.000 0.198 364 E C 1.955 178.585 176.600 0.050 0.000 1.007 364 E CA 1.869 58.290 56.400 0.035 0.000 0.809 364 E CB -0.214 29.498 29.700 0.021 0.000 0.749 364 E HN 0.306 nan 8.360 nan 0.000 0.450 365 V N 0.643 120.596 119.914 0.065 0.000 2.332 365 V HA -0.267 3.854 4.120 0.003 0.000 0.248 365 V C 2.214 178.361 176.094 0.089 0.000 1.055 365 V CA 2.129 64.472 62.300 0.072 0.000 1.038 365 V CB -0.768 31.107 31.823 0.086 0.000 0.651 365 V HN 0.426 nan 8.190 nan 0.000 0.450 366 Y N 0.313 120.615 120.300 0.004 0.000 2.145 366 Y HA -0.196 4.356 4.550 0.003 0.000 0.286 366 Y C 2.195 178.081 175.900 -0.023 0.000 1.145 366 Y CA 1.545 59.632 58.100 -0.021 0.000 1.148 366 Y CB -0.329 38.158 38.460 0.046 0.000 0.981 366 Y HN 0.140 nan 8.280 nan 0.000 0.507 367 L N 0.063 121.247 121.223 -0.065 0.000 2.017 367 L HA -0.286 4.056 4.340 0.003 0.000 0.208 367 L C 2.116 178.914 176.870 -0.119 0.000 1.073 367 L CA 1.606 56.380 54.840 -0.109 0.000 0.745 367 L CB -0.712 41.365 42.059 0.030 0.000 0.894 367 L HN 0.238 nan 8.230 nan 0.000 0.432 368 N N -0.277 118.387 118.700 -0.060 0.000 2.223 368 N HA -0.171 4.570 4.740 0.003 0.000 0.185 368 N C 2.068 177.530 175.510 -0.080 0.000 1.016 368 N CA 1.571 54.593 53.050 -0.047 0.000 0.863 368 N CB -0.412 38.068 38.487 -0.013 0.000 0.983 368 N HN 0.392 nan 8.380 nan 0.000 0.429 369 S N 0.683 116.307 115.700 -0.126 0.000 2.383 369 S HA -0.016 4.456 4.470 0.003 0.000 0.227 369 S C 1.997 176.491 174.600 -0.176 0.000 1.026 369 S CA 0.517 58.637 58.200 -0.134 0.000 0.981 369 S CB -0.478 62.642 63.200 -0.132 0.000 0.818 369 S HN 0.246 nan 8.310 nan 0.000 0.472 370 L N 1.260 122.313 121.223 -0.283 0.000 2.027 370 L HA -0.047 4.294 4.340 0.003 0.000 0.206 370 L C 3.314 180.124 176.870 -0.100 0.000 1.074 370 L CA 1.744 56.454 54.840 -0.217 0.000 0.745 370 L CB -1.337 40.562 42.059 -0.266 0.000 0.898 370 L HN 0.562 nan 8.230 nan 0.000 0.433 371 T N -1.655 112.851 114.554 -0.080 0.000 2.737 371 T HA -0.169 4.183 4.350 0.003 0.000 0.265 371 T C 1.379 176.060 174.700 -0.031 0.000 1.038 371 T CA 1.534 63.611 62.100 -0.039 0.000 1.144 371 T CB -0.214 68.640 68.868 -0.023 0.000 0.866 371 T HN 0.209 nan 8.240 nan 0.000 0.434 372 D N 1.453 121.832 120.400 -0.034 0.000 2.363 372 D HA 0.068 4.710 4.640 0.003 0.000 0.226 372 D C 0.352 176.641 176.300 -0.019 0.000 1.020 372 D CA 0.185 54.173 54.000 -0.021 0.000 0.892 372 D CB -0.916 39.874 40.800 -0.016 0.000 0.900 372 D HN 0.634 nan 8.370 nan 0.000 0.531 373 N N 1.083 119.766 118.700 -0.028 0.000 2.688 373 N HA -0.189 4.553 4.740 0.003 0.000 0.258 373 N C -0.604 174.897 175.510 -0.014 0.000 1.016 373 N CA 0.530 53.567 53.050 -0.022 0.000 0.747 373 N CB -0.334 38.147 38.487 -0.010 0.000 0.895 373 N HN 0.197 nan 8.380 nan 0.000 0.543 374 Q N -0.646 119.141 119.800 -0.021 0.000 2.416 374 Q HA 0.544 4.886 4.340 0.003 0.000 0.279 374 Q C -2.479 173.521 176.000 -0.000 0.000 1.101 374 Q CA -1.697 54.103 55.803 -0.006 0.000 0.830 374 Q CB 1.270 30.006 28.738 -0.002 0.000 1.402 374 Q HN 0.031 nan 8.270 nan 0.000 0.445 375 P HA 0.138 nan 4.420 nan 0.000 0.271 375 P C -0.635 176.692 177.300 0.044 0.000 1.216 375 P CA -0.344 62.778 63.100 0.036 0.000 0.776 375 P CB 0.362 32.085 31.700 0.039 0.000 0.881 376 M N 5.808 125.450 119.600 0.071 0.000 2.162 376 M HA 0.336 4.817 4.480 0.003 0.000 0.356 376 M C -2.389 173.958 176.300 0.077 0.000 1.303 376 M CA -2.198 53.148 55.300 0.077 0.000 1.116 376 M CB -0.068 32.567 32.600 0.058 0.000 1.632 376 M HN 0.140 nan 8.290 nan 0.000 0.469 377 P HA 0.085 nan 4.420 nan 0.000 0.272 377 P C 0.297 177.616 177.300 0.031 0.000 1.230 377 P CA -0.491 62.652 63.100 0.072 0.000 0.788 377 P CB 0.444 32.206 31.700 0.102 0.000 0.949 378 V N -0.699 119.210 119.914 -0.009 0.000 2.788 378 V HA 0.040 4.161 4.120 0.003 0.000 0.251 378 V C 0.515 176.371 176.094 -0.396 0.000 1.068 378 V CA 1.258 63.428 62.300 -0.218 0.000 1.090 378 V CB -0.840 30.842 31.823 -0.235 0.000 0.710 378 V HN 0.373 nan 8.190 nan 0.000 0.467 379 F N 0.027 120.050 119.950 0.122 0.000 2.520 379 F HA 0.420 4.948 4.527 0.003 0.000 0.322 379 F C 1.133 176.993 175.800 0.099 0.000 1.103 379 F CA -0.331 57.744 58.000 0.125 0.000 0.926 379 F CB 1.884 40.957 39.000 0.121 0.000 1.154 379 F HN -0.141 nan 8.300 nan 0.000 0.453 380 T N -1.352 113.375 114.554 0.288 0.000 3.069 380 T HA 0.290 4.642 4.350 0.003 0.000 0.252 380 T C 0.025 174.819 174.700 0.156 0.000 1.053 380 T CA -0.048 62.164 62.100 0.187 0.000 0.964 380 T CB 0.009 68.965 68.868 0.148 0.000 1.005 380 T HN 0.353 nan 8.240 nan 0.000 0.532 381 V N 0.807 120.828 119.914 0.178 0.000 3.155 381 V HA 0.718 4.840 4.120 0.003 0.000 0.313 381 V C -0.333 175.808 176.094 0.078 0.000 1.162 381 V CA -1.015 61.352 62.300 0.111 0.000 1.048 381 V CB 2.079 33.959 31.823 0.096 0.000 1.092 381 V HN 0.389 nan 8.190 nan 0.000 0.447 382 S N 1.044 116.765 115.700 0.036 0.000 2.533 382 S HA 0.248 4.719 4.470 0.003 0.000 0.282 382 S C 0.477 175.036 174.600 -0.068 0.000 1.304 382 S CA 0.254 58.450 58.200 -0.006 0.000 1.063 382 S CB 0.926 64.128 63.200 0.003 0.000 0.881 382 S HN 1.245 nan 8.310 nan 0.000 0.493 383 V N 3.120 122.942 119.914 -0.153 0.000 3.473 383 V HA 0.445 4.567 4.120 0.003 0.000 0.253 383 V C 1.491 177.482 176.094 -0.171 0.000 1.340 383 V CA 0.308 62.456 62.300 -0.254 0.000 1.103 383 V CB -1.521 29.898 31.823 -0.673 0.000 0.881 383 V HN 0.872 nan 8.190 nan 0.000 0.451 384 G N 0.000 108.725 108.800 -0.125 0.000 5.446 384 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 384 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 384 G CA 0.000 45.057 45.100 -0.072 0.000 0.502 384 G HN 0.000 nan 8.290 nan 0.000 0.925