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_A 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 0.000 176.620 176.600 0.033 0.000 0.988 2 K CA 0.000 56.297 56.287 0.017 0.000 0.838 2 K CB 0.000 32.523 32.500 0.038 0.000 1.064 3 S N 3.241 118.947 115.700 0.011 0.000 2.494 3 S HA 0.150 4.621 4.470 0.001 0.000 0.312 3 S C -0.115 174.608 174.600 0.205 0.000 1.121 3 S CA -0.533 57.676 58.200 0.015 0.000 1.068 3 S CB -0.027 63.155 63.200 -0.030 0.000 1.141 3 S HN 0.279 nan 8.310 nan 0.000 0.527 4 K N 3.878 124.568 120.400 0.484 0.000 2.355 4 K HA 0.172 4.493 4.320 0.001 0.000 0.270 4 K C 0.123 176.922 176.600 0.333 0.000 1.003 4 K CA -0.004 56.513 56.287 0.382 0.000 0.957 4 K CB 0.436 33.141 32.500 0.342 0.000 0.939 4 K HN 0.603 nan 8.250 nan 0.000 0.482 5 K N 2.867 123.425 120.400 0.263 0.000 2.262 5 K HA 0.330 4.651 4.320 0.001 0.000 0.282 5 K C -0.158 176.676 176.600 0.389 0.000 1.066 5 K CA -0.479 55.985 56.287 0.294 0.000 0.901 5 K CB 0.743 33.366 32.500 0.206 0.000 1.089 5 K HN 0.309 nan 8.250 nan 0.000 0.476 6 I N 4.437 125.217 120.570 0.350 0.000 2.436 6 I HA 0.258 4.429 4.170 0.001 0.000 0.289 6 I C -0.502 175.616 176.117 0.001 0.000 1.010 6 I CA -1.027 60.389 61.300 0.193 0.000 1.098 6 I CB 1.454 39.556 38.000 0.170 0.000 1.266 6 I HN 0.461 nan 8.210 nan 0.000 0.434 7 L N 8.051 129.058 121.223 -0.360 0.000 2.295 7 L HA 0.620 4.961 4.340 0.001 0.000 0.285 7 L C -0.856 175.877 176.870 -0.228 0.000 1.035 7 L CA 0.056 54.553 54.840 -0.571 0.000 0.806 7 L CB 1.068 42.404 42.059 -1.206 0.000 1.214 7 L HN 0.401 nan 8.230 nan 0.000 0.426 8 I N 5.670 126.143 120.570 -0.162 0.000 2.389 8 I HA 0.316 4.487 4.170 0.001 0.000 0.288 8 I C -0.742 175.272 176.117 -0.171 0.000 0.999 8 I CA -0.912 60.334 61.300 -0.090 0.000 1.129 8 I CB 1.974 39.939 38.000 -0.059 0.000 1.288 8 I HN 0.250 nan 8.210 nan 0.000 0.444 9 V N 5.847 125.634 119.914 -0.212 0.000 2.339 9 V HA 0.716 4.837 4.120 0.001 0.000 0.261 9 V C 0.534 176.428 176.094 -0.334 0.000 1.058 9 V CA -0.178 61.937 62.300 -0.308 0.000 0.897 9 V CB 0.151 31.653 31.823 -0.534 0.000 1.052 9 V HN 1.058 nan 8.190 nan 0.000 0.480 10 G N 4.030 112.682 108.800 -0.246 0.000 2.931 10 G HA2 0.325 4.286 3.960 0.001 0.000 0.675 10 G HA3 0.325 4.286 3.960 0.001 0.000 0.675 10 G C -0.246 174.552 174.900 -0.170 0.000 1.339 10 G CA -0.334 44.634 45.100 -0.221 0.000 0.866 10 G HN 1.202 nan 8.290 nan 0.000 0.616 11 A N 1.222 123.949 122.820 -0.154 0.000 2.833 11 A HA 0.761 5.081 4.320 0.001 0.000 0.293 11 A C 1.367 178.860 177.584 -0.152 0.000 1.338 11 A CA 1.163 53.122 52.037 -0.130 0.000 0.959 11 A CB -0.293 18.645 19.000 -0.102 0.000 1.094 11 A HN 2.020 nan 8.150 nan 0.000 0.569 12 G N -1.325 107.375 108.800 -0.167 0.000 2.543 12 G HA2 0.422 4.383 3.960 0.001 0.000 0.267 12 G HA3 0.422 4.383 3.960 0.001 0.000 0.267 12 G C 0.583 175.357 174.900 -0.211 0.000 1.406 12 G CA -0.518 44.454 45.100 -0.213 0.000 1.048 12 G HN 0.187 nan 8.290 nan 0.000 0.548 13 F N -0.122 119.793 119.950 -0.058 0.000 2.095 13 F HA -0.140 4.388 4.527 0.001 0.000 0.298 13 F C 3.267 179.027 175.800 -0.067 0.000 1.104 13 F CA 1.864 59.840 58.000 -0.041 0.000 1.232 13 F CB -0.143 38.843 39.000 -0.024 0.000 0.987 13 F HN 0.268 nan 8.300 nan 0.000 0.475 14 S N -0.087 115.672 115.700 0.099 0.000 2.359 14 S HA -0.207 4.263 4.470 0.001 0.000 0.222 14 S C 2.384 176.949 174.600 -0.058 0.000 1.038 14 S CA 1.482 59.686 58.200 0.006 0.000 1.051 14 S CB -1.173 62.018 63.200 -0.016 0.000 0.944 14 S HN 0.531 nan 8.310 nan 0.000 0.433 15 G N 0.994 109.745 108.800 -0.082 0.000 2.421 15 G HA2 -0.048 3.913 3.960 0.001 0.000 0.216 15 G HA3 -0.048 3.913 3.960 0.001 0.000 0.216 15 G C 1.589 176.430 174.900 -0.098 0.000 1.171 15 G CA 1.027 46.059 45.100 -0.113 0.000 0.775 15 G HN 0.591 nan 8.290 nan 0.000 0.543 16 A N 0.133 122.909 122.820 -0.073 0.000 1.865 16 A HA 0.020 4.340 4.320 0.001 0.000 0.217 16 A C 2.622 180.195 177.584 -0.019 0.000 1.191 16 A CA 2.078 54.083 52.037 -0.052 0.000 0.623 16 A CB -0.822 18.136 19.000 -0.069 0.000 0.826 16 A HN 0.280 nan 8.150 nan 0.000 0.444 17 V N -0.019 119.903 119.914 0.014 0.000 2.358 17 V HA -0.241 3.880 4.120 0.001 0.000 0.246 17 V C 2.427 178.479 176.094 -0.069 0.000 1.047 17 V CA 1.944 64.255 62.300 0.018 0.000 1.035 17 V CB -0.670 31.147 31.823 -0.011 0.000 0.658 17 V HN 0.551 nan 8.190 nan 0.000 0.452 18 I N 0.607 121.083 120.570 -0.156 0.000 2.142 18 I HA -0.162 4.009 4.170 0.001 0.000 0.240 18 I C 2.679 178.665 176.117 -0.219 0.000 1.078 18 I CA 1.748 62.878 61.300 -0.284 0.000 1.343 18 I CB -1.056 36.622 38.000 -0.537 0.000 1.046 18 I HN 0.388 nan 8.210 nan 0.000 0.405 19 G N 0.785 109.486 108.800 -0.165 0.000 2.574 19 G HA2 -0.389 3.571 3.960 0.001 0.000 0.220 19 G HA3 -0.389 3.571 3.960 0.001 0.000 0.220 19 G C 1.719 176.591 174.900 -0.047 0.000 1.173 19 G CA 1.449 46.496 45.100 -0.088 0.000 0.772 19 G HN 0.219 nan 8.290 nan 0.000 0.585 20 R N -0.042 120.453 120.500 -0.009 0.000 2.092 20 R HA 0.014 4.355 4.340 0.001 0.000 0.231 20 R C 2.640 178.979 176.300 0.065 0.000 1.119 20 R CA 1.339 57.468 56.100 0.048 0.000 0.970 20 R CB -0.477 29.891 30.300 0.113 0.000 0.864 20 R HN 0.278 nan 8.270 nan 0.000 0.440 21 Q N 0.143 119.974 119.800 0.051 0.000 2.170 21 Q HA -0.075 4.266 4.340 0.001 0.000 0.203 21 Q C 2.028 178.066 176.000 0.064 0.000 0.976 21 Q CA 1.385 57.227 55.803 0.066 0.000 0.858 21 Q CB -0.047 28.705 28.738 0.023 0.000 0.907 21 Q HN 0.424 nan 8.270 nan 0.000 0.433 22 L N -0.826 120.422 121.223 0.042 0.000 2.202 22 L HA 0.091 4.432 4.340 0.001 0.000 0.205 22 L C 2.384 179.327 176.870 0.121 0.000 1.083 22 L CA 0.588 55.508 54.840 0.134 0.000 0.790 22 L CB -0.630 41.495 42.059 0.110 0.000 0.942 22 L HN 0.022 nan 8.230 nan 0.000 0.452 23 A N 0.629 123.417 122.820 -0.053 0.000 1.873 23 A HA -0.275 4.046 4.320 0.001 0.000 0.218 23 A C 2.113 179.500 177.584 -0.329 0.000 1.193 23 A CA 1.992 53.848 52.037 -0.301 0.000 0.629 23 A CB -0.600 18.023 19.000 -0.628 0.000 0.826 23 A HN 0.434 nan 8.150 nan 0.000 0.447 24 E N -0.586 119.522 120.200 -0.154 0.000 2.396 24 E HA -0.120 4.231 4.350 0.001 0.000 0.200 24 E C 0.479 177.132 176.600 0.089 0.000 1.023 24 E CA 0.694 57.167 56.400 0.121 0.000 0.857 24 E CB 0.059 29.868 29.700 0.182 0.000 0.775 24 E HN 0.323 nan 8.360 nan 0.000 0.525 25 K N -0.253 120.189 120.400 0.069 0.000 2.681 25 K HA 0.128 4.449 4.320 0.001 0.000 0.211 25 K C 0.536 177.050 176.600 -0.142 0.000 1.075 25 K CA 0.337 56.651 56.287 0.044 0.000 1.141 25 K CB 0.807 33.401 32.500 0.156 0.000 0.896 25 K HN 0.198 nan 8.250 nan 0.000 0.470 26 G N 1.874 110.610 108.800 -0.106 0.000 2.180 26 G HA2 -0.264 3.697 3.960 0.001 0.000 0.263 26 G HA3 -0.264 3.697 3.960 0.001 0.000 0.263 26 G C 0.110 174.877 174.900 -0.222 0.000 0.989 26 G CA 0.368 45.377 45.100 -0.151 0.000 0.692 26 G HN 0.496 nan 8.290 nan 0.000 0.526 27 H N 0.054 119.142 119.070 0.029 0.000 2.551 27 H HA 0.368 4.925 4.556 0.001 0.000 0.358 27 H C 0.591 175.951 175.328 0.052 0.000 1.151 27 H CA 0.067 56.155 56.048 0.067 0.000 1.374 27 H CB 0.678 30.514 29.762 0.123 0.000 1.473 27 H HN 0.424 nan 8.280 nan 0.000 0.574 28 Q N 1.558 121.487 119.800 0.215 0.000 2.377 28 Q HA 0.329 4.670 4.340 0.001 0.000 0.249 28 Q C -0.683 175.430 176.000 0.189 0.000 1.005 28 Q CA -0.431 55.463 55.803 0.153 0.000 0.912 28 Q CB 1.226 30.042 28.738 0.130 0.000 1.223 28 Q HN 0.231 nan 8.270 nan 0.000 0.459 29 V N 3.074 123.076 119.914 0.146 0.000 2.370 29 V HA 0.157 4.278 4.120 0.001 0.000 0.283 29 V C -0.422 175.785 176.094 0.188 0.000 1.023 29 V CA -0.591 61.797 62.300 0.146 0.000 0.857 29 V CB 1.086 32.956 31.823 0.078 0.000 0.985 29 V HN 0.753 nan 8.190 nan 0.000 0.443 30 H N 6.084 125.191 119.070 0.061 0.000 2.623 30 H HA 0.516 5.073 4.556 0.001 0.000 0.299 30 H C -0.901 174.407 175.328 -0.033 0.000 1.052 30 H CA -0.716 55.356 56.048 0.039 0.000 1.231 30 H CB 0.955 30.794 29.762 0.128 0.000 1.389 30 H HN 0.527 nan 8.280 nan 0.000 0.469 31 I N 8.163 128.667 120.570 -0.110 0.000 2.330 31 I HA 0.187 4.358 4.170 0.001 0.000 0.289 31 I C 0.118 176.083 176.117 -0.252 0.000 1.001 31 I CA -0.677 60.521 61.300 -0.170 0.000 1.193 31 I CB 1.142 39.096 38.000 -0.076 0.000 1.345 31 I HN 0.474 nan 8.210 nan 0.000 0.461 32 I N 2.883 123.279 120.570 -0.291 0.000 2.525 32 I HA 0.632 4.803 4.170 0.001 0.000 0.301 32 I C -0.805 175.218 176.117 -0.156 0.000 0.992 32 I CA -0.468 60.701 61.300 -0.218 0.000 1.162 32 I CB 2.082 39.959 38.000 -0.206 0.000 1.332 32 I HN 0.404 nan 8.210 nan 0.000 0.458 33 D N 4.143 124.466 120.400 -0.128 0.000 2.738 33 D HA 0.108 4.749 4.640 0.001 0.000 0.237 33 D C 0.294 176.519 176.300 -0.126 0.000 1.123 33 D CA -0.422 53.493 54.000 -0.140 0.000 0.856 33 D CB 2.378 43.086 40.800 -0.153 0.000 1.552 33 D HN 0.880 nan 8.370 nan 0.000 0.480 34 Q N 2.164 121.889 119.800 -0.126 0.000 2.437 34 Q HA -0.015 4.326 4.340 0.001 0.000 0.210 34 Q C 0.109 176.022 176.000 -0.145 0.000 0.972 34 Q CA 0.561 56.300 55.803 -0.106 0.000 0.903 34 Q CB 0.437 29.128 28.738 -0.079 0.000 0.967 34 Q HN 0.217 nan 8.270 nan 0.000 0.486 35 R N 1.365 121.738 120.500 -0.212 0.000 2.549 35 R HA 0.071 4.412 4.340 0.001 0.000 0.259 35 R C 0.117 176.225 176.300 -0.319 0.000 1.095 35 R CA 0.116 56.025 56.100 -0.318 0.000 1.148 35 R CB 0.501 30.500 30.300 -0.502 0.000 1.181 35 R HN 0.246 nan 8.270 nan 0.000 0.571 36 D N -0.280 119.889 120.400 -0.385 0.000 2.325 36 D HA 0.006 4.647 4.640 0.001 0.000 0.225 36 D C -0.437 175.760 176.300 -0.172 0.000 1.096 36 D CA 0.122 53.989 54.000 -0.223 0.000 0.844 36 D CB -0.184 40.543 40.800 -0.121 0.000 0.925 36 D HN 0.573 nan 8.370 nan 0.000 0.513 37 H N -1.756 117.217 119.070 -0.161 0.000 3.014 37 H HA 0.492 5.049 4.556 0.001 0.000 0.337 37 H C -0.048 175.183 175.328 -0.161 0.000 1.320 37 H CA -1.384 54.566 56.048 -0.163 0.000 1.128 37 H CB 0.246 29.837 29.762 -0.285 0.000 1.862 37 H HN -0.041 nan 8.280 nan 0.000 0.536 38 I N -1.498 119.167 120.570 0.158 0.000 3.156 38 I HA 0.674 4.844 4.170 0.001 0.000 0.306 38 I C 1.075 177.292 176.117 0.167 0.000 1.048 38 I CA -0.045 61.304 61.300 0.082 0.000 1.207 38 I CB 0.741 38.766 38.000 0.042 0.000 1.456 38 I HN 1.118 nan 8.210 nan 0.000 0.616 39 G N 0.632 109.444 108.800 0.019 0.000 2.255 39 G HA2 0.090 4.051 3.960 0.001 0.000 0.196 39 G HA3 0.090 4.051 3.960 0.001 0.000 0.196 39 G C 0.819 175.658 174.900 -0.101 0.000 0.998 39 G CA -0.014 45.071 45.100 -0.026 0.000 0.656 39 G HN 1.991 nan 8.290 nan 0.000 0.490 40 G N 0.743 109.484 108.800 -0.099 0.000 2.581 40 G HA2 -0.320 3.641 3.960 0.001 0.000 0.291 40 G HA3 -0.320 3.641 3.960 0.001 0.000 0.291 40 G C 0.581 175.350 174.900 -0.218 0.000 1.277 40 G CA 0.915 45.902 45.100 -0.188 0.000 0.959 40 G HN 1.148 nan 8.290 nan 0.000 0.554 41 N N 0.612 119.125 118.700 -0.312 0.000 2.521 41 N HA 0.167 4.907 4.740 0.001 0.000 0.188 41 N C 2.035 177.453 175.510 -0.154 0.000 1.146 41 N CA 1.123 53.988 53.050 -0.309 0.000 0.893 41 N CB 0.149 38.522 38.487 -0.190 0.000 0.975 41 N HN 0.346 nan 8.380 nan 0.000 0.451 42 S N -0.523 115.024 115.700 -0.256 0.000 2.603 42 S HA -0.003 4.468 4.470 0.001 0.000 0.220 42 S C 0.100 174.607 174.600 -0.154 0.000 0.967 42 S CA -0.379 57.532 58.200 -0.481 0.000 0.920 42 S CB -0.276 62.712 63.200 -0.354 0.000 0.773 42 S HN 0.436 nan 8.310 nan 0.000 0.529 43 Y N 4.379 124.650 120.300 -0.049 0.000 2.632 43 Y HA 0.173 4.724 4.550 0.001 0.000 0.329 43 Y C -0.213 175.663 175.900 -0.040 0.000 1.174 43 Y CA -0.828 57.266 58.100 -0.011 0.000 1.469 43 Y CB 0.036 38.539 38.460 0.072 0.000 1.242 43 Y HN 0.191 nan 8.280 nan 0.000 0.540 44 D N 4.304 124.326 120.400 -0.629 0.000 2.433 44 D HA 0.790 5.431 4.640 0.001 0.000 0.236 44 D C -1.354 174.378 176.300 -0.947 0.000 1.026 44 D CA -0.786 52.824 54.000 -0.651 0.000 0.884 44 D CB 1.804 42.370 40.800 -0.389 0.000 1.384 44 D HN 0.684 nan 8.370 nan 0.000 0.477 45 A N 0.442 122.877 122.820 -0.643 0.000 2.599 45 A HA 0.696 5.017 4.320 0.001 0.000 0.290 45 A C -0.987 176.441 177.584 -0.260 0.000 1.101 45 A CA -1.077 50.691 52.037 -0.448 0.000 0.674 45 A CB 1.398 20.176 19.000 -0.370 0.000 1.277 45 A HN 0.428 nan 8.150 nan 0.000 0.419 46 R N 0.838 121.235 120.500 -0.171 0.000 2.349 46 R HA 0.323 4.664 4.340 0.001 0.000 0.299 46 R C -1.037 175.200 176.300 -0.105 0.000 1.027 46 R CA -0.496 55.522 56.100 -0.137 0.000 0.958 46 R CB 1.176 31.416 30.300 -0.101 0.000 1.047 46 R HN 0.851 nan 8.270 nan 0.000 0.468 47 D N 0.790 121.119 120.400 -0.118 0.000 2.390 47 D HA 0.002 4.643 4.640 0.001 0.000 0.249 47 D C 0.494 176.749 176.300 -0.076 0.000 1.144 47 D CA 0.223 54.166 54.000 -0.095 0.000 0.880 47 D CB 1.114 41.840 40.800 -0.123 0.000 1.182 47 D HN 0.306 nan 8.370 nan 0.000 0.451 48 S N 2.816 118.486 115.700 -0.050 0.000 2.351 48 S HA -0.236 4.235 4.470 0.001 0.000 0.220 48 S C 1.628 176.205 174.600 -0.038 0.000 1.035 48 S CA 1.262 59.441 58.200 -0.035 0.000 1.031 48 S CB -0.387 62.800 63.200 -0.022 0.000 0.928 48 S HN 0.771 nan 8.310 nan 0.000 0.433 49 E N 0.354 120.528 120.200 -0.044 0.000 2.038 49 E HA -0.187 4.163 4.350 0.001 0.000 0.195 49 E C 2.055 178.629 176.600 -0.044 0.000 1.000 49 E CA 1.798 58.174 56.400 -0.040 0.000 0.803 49 E CB -0.130 29.544 29.700 -0.044 0.000 0.750 49 E HN 0.676 nan 8.360 nan 0.000 0.448 50 T N -2.836 111.675 114.554 -0.071 0.000 3.044 50 T HA 0.086 4.437 4.350 0.001 0.000 0.250 50 T C 0.845 175.485 174.700 -0.100 0.000 1.081 50 T CA 0.561 62.614 62.100 -0.079 0.000 1.040 50 T CB 0.030 68.820 68.868 -0.129 0.000 0.962 50 T HN 0.288 nan 8.240 nan 0.000 0.506 51 N N 0.033 118.665 118.700 -0.112 0.000 2.778 51 N HA -0.144 4.597 4.740 0.001 0.000 0.249 51 N C -0.507 174.790 175.510 -0.355 0.000 1.069 51 N CA 0.725 53.702 53.050 -0.123 0.000 0.831 51 N CB -1.965 36.540 38.487 0.031 0.000 1.142 51 N HN 0.463 nan 8.380 nan 0.000 0.573 52 V N 1.215 120.821 119.914 -0.513 0.000 2.572 52 V HA 0.105 4.226 4.120 0.001 0.000 0.291 52 V C 1.119 177.024 176.094 -0.315 0.000 1.039 52 V CA -0.037 61.891 62.300 -0.620 0.000 1.055 52 V CB 0.999 32.555 31.823 -0.444 0.000 0.969 52 V HN 0.314 nan 8.190 nan 0.000 0.482 53 M N 7.317 126.762 119.600 -0.259 0.000 2.227 53 M HA 0.274 4.755 4.480 0.001 0.000 0.349 53 M C -0.667 175.502 176.300 -0.218 0.000 1.443 53 M CA 0.691 55.859 55.300 -0.220 0.000 1.110 53 M CB 0.500 32.988 32.600 -0.186 0.000 1.773 53 M HN 0.392 nan 8.290 nan 0.000 0.463 54 V N 6.265 126.045 119.914 -0.223 0.000 2.472 54 V HA 0.326 4.447 4.120 0.001 0.000 0.290 54 V C -0.091 175.845 176.094 -0.262 0.000 1.037 54 V CA -0.786 61.467 62.300 -0.079 0.000 0.908 54 V CB 1.334 33.110 31.823 -0.079 0.000 0.985 54 V HN 0.667 nan 8.190 nan 0.000 0.454 55 H N 3.881 123.078 119.070 0.212 0.000 2.782 55 H HA 0.225 4.781 4.556 0.001 0.000 0.285 55 H C 0.759 175.985 175.328 -0.169 0.000 1.093 55 H CA -0.229 55.793 56.048 -0.043 0.000 1.410 55 H CB 1.698 31.367 29.762 -0.155 0.000 1.439 55 H HN 0.419 nan 8.280 nan 0.000 0.469 56 V N 3.429 123.221 119.914 -0.204 0.000 2.453 56 V HA -0.213 3.908 4.120 0.001 0.000 0.247 56 V C 0.769 176.428 176.094 -0.726 0.000 1.048 56 V CA 1.536 63.548 62.300 -0.479 0.000 1.049 56 V CB -0.370 31.214 31.823 -0.398 0.000 0.672 56 V HN 0.688 nan 8.190 nan 0.000 0.457 57 Y N 0.376 120.640 120.300 -0.060 0.000 2.683 57 Y HA 0.586 5.136 4.550 0.001 0.000 0.297 57 Y C 0.949 176.888 175.900 0.065 0.000 1.147 57 Y CA 0.263 58.431 58.100 0.114 0.000 1.274 57 Y CB 0.306 38.947 38.460 0.302 0.000 1.143 57 Y HN 0.256 nan 8.280 nan 0.000 0.527 58 G N 0.296 108.902 108.800 -0.324 0.000 2.640 58 G HA2 -0.100 3.861 3.960 0.001 0.000 0.686 58 G HA3 -0.100 3.861 3.960 0.001 0.000 0.686 58 G C -3.231 171.688 174.900 0.031 0.000 1.229 58 G CA -1.708 43.297 45.100 -0.158 0.000 0.796 58 G HN -0.106 nan 8.290 nan 0.000 0.654 59 P HA 0.287 nan 4.420 nan 0.000 0.266 59 P C -0.378 176.643 177.300 -0.465 0.000 1.195 59 P CA 0.433 63.140 63.100 -0.654 0.000 0.768 59 P CB 0.304 31.557 31.700 -0.745 0.000 0.838 60 H N 1.919 120.584 119.070 -0.674 0.000 2.970 60 H HA 0.469 5.026 4.556 0.001 0.000 0.315 60 H C -0.483 174.697 175.328 -0.246 0.000 0.992 60 H CA -0.269 55.556 56.048 -0.371 0.000 1.363 60 H CB 0.299 29.818 29.762 -0.405 0.000 1.532 60 H HN 0.245 nan 8.280 nan 0.000 0.514 61 I N 3.484 124.010 120.570 -0.074 0.000 2.354 61 I HA 0.154 4.324 4.170 0.001 0.000 0.292 61 I C -0.351 175.729 176.117 -0.063 0.000 0.989 61 I CA -0.642 60.720 61.300 0.103 0.000 1.188 61 I CB 0.973 39.188 38.000 0.358 0.000 1.342 61 I HN 0.426 nan 8.210 nan 0.000 0.457 62 F N 6.890 126.880 119.950 0.067 0.000 2.456 62 F HA 0.303 4.831 4.527 0.001 0.000 0.358 62 F C 0.044 175.778 175.800 -0.111 0.000 1.095 62 F CA 0.309 58.277 58.000 -0.053 0.000 1.216 62 F CB 0.208 39.350 39.000 0.237 0.000 1.125 62 F HN 0.526 nan 8.300 nan 0.000 0.549 63 H N 1.413 120.296 119.070 -0.313 0.000 3.042 63 H HA 0.547 5.104 4.556 0.001 0.000 0.345 63 H C -1.013 174.001 175.328 -0.524 0.000 1.052 63 H CA -1.195 54.661 56.048 -0.320 0.000 1.311 63 H CB 1.280 30.651 29.762 -0.653 0.000 1.810 63 H HN 0.476 nan 8.280 nan 0.000 0.505 64 T N 0.793 115.368 114.554 0.034 0.000 2.885 64 T HA 0.225 4.576 4.350 0.001 0.000 0.322 64 T C -0.662 174.247 174.700 0.349 0.000 1.387 64 T CA -0.612 61.568 62.100 0.134 0.000 1.041 64 T CB 1.529 70.571 68.868 0.289 0.000 1.287 64 T HN 0.709 nan 8.240 nan 0.000 0.491 65 D N 1.609 122.220 120.400 0.351 0.000 2.349 65 D HA 0.076 4.716 4.640 0.001 0.000 0.214 65 D C 0.240 176.741 176.300 0.334 0.000 1.063 65 D CA 0.018 54.212 54.000 0.324 0.000 0.847 65 D CB 0.341 41.267 40.800 0.210 0.000 0.933 65 D HN 0.371 nan 8.370 nan 0.000 0.513 66 N N 1.922 120.788 118.700 0.276 0.000 2.415 66 N HA -0.045 4.696 4.740 0.001 0.000 0.250 66 N C 0.958 176.556 175.510 0.146 0.000 1.127 66 N CA 0.173 53.340 53.050 0.195 0.000 0.945 66 N CB 1.195 39.773 38.487 0.152 0.000 1.196 66 N HN 0.064 nan 8.380 nan 0.000 0.499 67 E N 1.921 122.189 120.200 0.113 0.000 2.153 67 E HA -0.136 4.215 4.350 0.001 0.000 0.194 67 E C 0.853 177.462 176.600 0.016 0.000 0.988 67 E CA 1.435 57.806 56.400 -0.048 0.000 0.811 67 E CB 0.350 30.091 29.700 0.068 0.000 0.746 67 E HN 0.586 nan 8.360 nan 0.000 0.466 68 T N -0.026 114.567 114.554 0.066 0.000 2.674 68 T HA -0.150 4.201 4.350 0.001 0.000 0.265 68 T C 1.938 176.700 174.700 0.103 0.000 1.039 68 T CA 1.370 63.514 62.100 0.074 0.000 1.150 68 T CB -0.401 68.505 68.868 0.063 0.000 0.864 68 T HN 0.017 nan 8.240 nan 0.000 0.427 69 V N 0.714 120.693 119.914 0.109 0.000 2.287 69 V HA -0.177 3.943 4.120 0.001 0.000 0.248 69 V C 2.095 178.295 176.094 0.177 0.000 1.053 69 V CA 1.532 63.919 62.300 0.145 0.000 1.027 69 V CB -0.739 31.184 31.823 0.168 0.000 0.646 69 V HN 0.661 nan 8.190 nan 0.000 0.447 70 W N 1.081 122.328 121.300 -0.088 0.000 2.335 70 W HA -0.227 4.434 4.660 0.002 0.000 0.311 70 W C 2.393 178.791 176.519 -0.201 0.000 1.213 70 W CA 1.986 59.188 57.345 -0.238 0.000 1.274 70 W CB -0.356 28.744 29.460 -0.599 0.000 1.148 70 W HN 0.349 nan 8.180 nan 0.000 0.498 71 N N 0.101 118.749 118.700 -0.087 0.000 2.069 71 N HA -0.254 4.487 4.740 0.001 0.000 0.191 71 N C 1.483 176.909 175.510 -0.140 0.000 1.031 71 N CA 1.894 54.860 53.050 -0.141 0.000 0.852 71 N CB -1.428 37.044 38.487 -0.025 0.000 1.018 71 N HN 0.281 nan 8.380 nan 0.000 0.423 72 Y N 2.228 122.451 120.300 -0.127 0.000 2.081 72 Y HA -0.205 4.345 4.550 0.001 0.000 0.280 72 Y C 2.282 178.145 175.900 -0.061 0.000 1.163 72 Y CA 1.933 60.001 58.100 -0.054 0.000 1.135 72 Y CB -0.414 38.048 38.460 0.003 0.000 0.970 72 Y HN 0.126 nan 8.280 nan 0.000 0.498 73 I N -2.146 118.390 120.570 -0.057 0.000 2.830 73 I HA -0.163 4.008 4.170 0.001 0.000 0.263 73 I C 1.717 177.624 176.117 -0.349 0.000 1.230 73 I CA 1.396 62.591 61.300 -0.175 0.000 1.480 73 I CB -0.562 37.221 38.000 -0.362 0.000 1.095 73 I HN 0.184 nan 8.210 nan 0.000 0.455 74 N N 2.243 120.654 118.700 -0.481 0.000 2.396 74 N HA -0.078 4.663 4.740 0.001 0.000 0.180 74 N C 1.481 176.771 175.510 -0.367 0.000 1.028 74 N CA 0.837 53.598 53.050 -0.481 0.000 0.893 74 N CB -0.049 38.100 38.487 -0.563 0.000 0.967 74 N HN 0.554 nan 8.380 nan 0.000 0.440 75 K N -0.212 119.948 120.400 -0.401 0.000 2.360 75 K HA -0.061 4.260 4.320 0.001 0.000 0.201 75 K C 0.659 176.855 176.600 -0.675 0.000 1.046 75 K CA 0.863 56.827 56.287 -0.539 0.000 0.945 75 K CB 0.093 32.170 32.500 -0.705 0.000 0.750 75 K HN 0.367 nan 8.250 nan 0.000 0.464 76 H N -1.937 116.966 119.070 -0.279 0.000 3.233 76 H HA 0.388 4.945 4.556 0.001 0.000 0.263 76 H C -0.247 174.974 175.328 -0.179 0.000 1.168 76 H CA 0.154 56.076 56.048 -0.210 0.000 1.159 76 H CB 1.339 30.984 29.762 -0.196 0.000 1.593 76 H HN 0.087 nan 8.280 nan 0.000 0.580 77 A N 0.814 123.552 122.820 -0.137 0.000 2.608 77 A HA 0.322 4.643 4.320 0.001 0.000 0.292 77 A C -1.143 176.302 177.584 -0.232 0.000 1.066 77 A CA -0.750 51.187 52.037 -0.167 0.000 0.676 77 A CB 1.856 20.752 19.000 -0.172 0.000 1.277 77 A HN 0.144 nan 8.150 nan 0.000 0.413 78 E N 1.851 121.919 120.200 -0.220 0.000 2.052 78 E HA 0.357 4.708 4.350 0.001 0.000 0.283 78 E C -0.574 175.861 176.600 -0.275 0.000 1.071 78 E CA -0.487 55.769 56.400 -0.240 0.000 0.851 78 E CB 0.273 29.837 29.700 -0.227 0.000 1.066 78 E HN 0.501 nan 8.360 nan 0.000 0.396 79 M N 5.076 124.506 119.600 -0.283 0.000 2.156 79 M HA 0.178 4.658 4.480 0.001 0.000 0.345 79 M C -0.407 175.837 176.300 -0.094 0.000 1.398 79 M CA -0.028 55.142 55.300 -0.216 0.000 1.148 79 M CB 0.485 32.877 32.600 -0.346 0.000 1.663 79 M HN 0.494 nan 8.290 nan 0.000 0.464 80 M N 6.414 125.922 119.600 -0.153 0.000 2.211 80 M HA 0.344 4.824 4.480 0.001 0.000 0.356 80 M C -2.000 174.420 176.300 0.201 0.000 1.216 80 M CA -2.349 52.889 55.300 -0.104 0.000 1.134 80 M CB 0.061 32.376 32.600 -0.476 0.000 1.564 80 M HN 0.269 nan 8.290 nan 0.000 0.463 81 P HA 0.156 nan 4.420 nan 0.000 0.271 81 P C -1.573 175.982 177.300 0.425 0.000 1.216 81 P CA 0.135 63.428 63.100 0.321 0.000 0.776 81 P CB 0.501 32.337 31.700 0.227 0.000 0.881 82 Y N 2.458 122.938 120.300 0.301 0.000 2.399 82 Y HA 0.395 4.946 4.550 0.002 0.000 0.327 82 Y C -1.800 174.279 175.900 0.299 0.000 1.111 82 Y CA -0.787 57.507 58.100 0.322 0.000 1.047 82 Y CB 1.516 40.220 38.460 0.406 0.000 1.259 82 Y HN 0.126 nan 8.280 nan 0.000 0.434 83 V N 6.422 126.149 119.914 -0.311 0.000 2.448 83 V HA 0.322 4.443 4.120 0.001 0.000 0.295 83 V C -0.386 175.491 176.094 -0.361 0.000 1.025 83 V CA -0.982 61.233 62.300 -0.141 0.000 0.859 83 V CB 1.668 33.470 31.823 -0.035 0.000 0.988 83 V HN 0.848 nan 8.190 nan 0.000 0.431 84 N N 4.559 123.241 118.700 -0.030 0.000 2.422 84 N HA 0.351 5.092 4.740 0.001 0.000 0.264 84 N C -0.621 174.868 175.510 -0.035 0.000 1.063 84 N CA -0.509 52.565 53.050 0.039 0.000 0.959 84 N CB 0.708 39.398 38.487 0.338 0.000 1.087 84 N HN 0.592 nan 8.380 nan 0.000 0.483 85 R N 3.038 123.489 120.500 -0.082 0.000 2.407 85 R HA 0.291 4.632 4.340 0.001 0.000 0.298 85 R C -0.942 175.302 176.300 -0.095 0.000 1.166 85 R CA -0.637 55.416 56.100 -0.078 0.000 1.006 85 R CB 1.663 31.905 30.300 -0.096 0.000 1.145 85 R HN 0.260 nan 8.270 nan 0.000 0.538 86 V N 4.178 124.035 119.914 -0.096 0.000 2.498 86 V HA 0.247 4.368 4.120 0.001 0.000 0.279 86 V C 0.305 176.346 176.094 -0.088 0.000 1.048 86 V CA -0.434 61.788 62.300 -0.129 0.000 0.967 86 V CB 1.258 32.935 31.823 -0.243 0.000 0.988 86 V HN 0.443 nan 8.190 nan 0.000 0.473 87 K N 2.876 123.220 120.400 -0.094 0.000 2.139 87 K HA 0.900 5.220 4.320 0.001 0.000 0.243 87 K C -0.360 176.194 176.600 -0.076 0.000 0.983 87 K CA -0.592 55.648 56.287 -0.079 0.000 0.890 87 K CB 2.031 34.471 32.500 -0.099 0.000 1.090 87 K HN 0.783 nan 8.250 nan 0.000 0.445 88 A N 0.637 123.443 122.820 -0.024 0.000 2.427 88 A HA 0.535 4.855 4.320 0.001 0.000 0.298 88 A C -0.988 176.631 177.584 0.059 0.000 1.036 88 A CA -0.569 51.467 52.037 -0.001 0.000 0.701 88 A CB 1.195 20.244 19.000 0.080 0.000 1.250 88 A HN 0.455 nan 8.150 nan 0.000 0.412 89 T N 1.637 116.103 114.554 -0.147 0.000 2.758 89 T HA 0.613 4.964 4.350 0.001 0.000 0.285 89 T C -0.829 173.893 174.700 0.036 0.000 0.981 89 T CA -0.273 61.762 62.100 -0.110 0.000 0.965 89 T CB 0.945 69.583 68.868 -0.384 0.000 0.927 89 T HN 1.314 nan 8.240 nan 0.000 0.448 90 V N 4.392 124.414 119.914 0.181 0.000 3.147 90 V HA 0.403 4.524 4.120 0.001 0.000 0.299 90 V C -1.085 175.110 176.094 0.168 0.000 1.302 90 V CA -0.839 61.531 62.300 0.116 0.000 1.015 90 V CB 2.078 33.881 31.823 -0.033 0.000 1.086 90 V HN 0.907 nan 8.190 nan 0.000 0.437 91 N N 3.408 122.154 118.700 0.078 0.000 2.735 91 N HA -0.178 4.562 4.740 0.001 0.000 0.248 91 N C 0.909 176.458 175.510 0.064 0.000 1.083 91 N CA 2.142 55.232 53.050 0.067 0.000 0.703 91 N CB -1.321 37.215 38.487 0.081 0.000 1.005 91 N HN 2.049 nan 8.380 nan 0.000 0.550 92 G N -1.305 107.523 108.800 0.048 0.000 2.148 92 G HA2 -0.324 3.637 3.960 0.001 0.000 0.254 92 G HA3 -0.324 3.637 3.960 0.001 0.000 0.254 92 G C -0.151 174.732 174.900 -0.029 0.000 0.981 92 G CA 0.851 45.959 45.100 0.012 0.000 0.670 92 G HN 0.598 nan 8.290 nan 0.000 0.528 93 Q N -1.399 118.380 119.800 -0.036 0.000 2.495 93 Q HA 0.656 4.997 4.340 0.001 0.000 0.287 93 Q C -0.759 175.066 176.000 -0.292 0.000 1.078 93 Q CA -1.057 54.604 55.803 -0.235 0.000 0.793 93 Q CB 2.937 31.399 28.738 -0.461 0.000 1.459 93 Q HN 0.191 nan 8.270 nan 0.000 0.422 94 V N 1.698 121.375 119.914 -0.396 0.000 2.427 94 V HA 0.538 4.659 4.120 0.001 0.000 0.286 94 V C -0.875 174.976 176.094 -0.405 0.000 1.034 94 V CA -0.300 61.830 62.300 -0.283 0.000 0.893 94 V CB 0.430 32.147 31.823 -0.177 0.000 0.982 94 V HN 0.539 nan 8.190 nan 0.000 0.452 95 F N 1.507 121.487 119.950 0.049 0.000 2.611 95 F HA 0.629 5.157 4.527 0.001 0.000 0.324 95 F C 0.521 176.293 175.800 -0.046 0.000 1.061 95 F CA -0.682 57.356 58.000 0.063 0.000 0.954 95 F CB 2.236 41.312 39.000 0.127 0.000 1.301 95 F HN 0.484 nan 8.300 nan 0.000 0.482 96 S N 1.957 117.753 115.700 0.160 0.000 2.541 96 S HA 0.808 5.279 4.470 0.001 0.000 0.283 96 S C -0.995 173.551 174.600 -0.090 0.000 1.196 96 S CA -0.622 57.580 58.200 0.003 0.000 1.062 96 S CB 0.874 64.048 63.200 -0.044 0.000 1.009 96 S HN 0.580 nan 8.310 nan 0.000 0.502 97 L N 2.464 123.627 121.223 -0.101 0.000 2.303 97 L HA 0.643 4.984 4.340 0.001 0.000 0.266 97 L C -2.146 174.702 176.870 -0.037 0.000 1.011 97 L CA -2.916 51.843 54.840 -0.135 0.000 0.818 97 L CB 2.178 44.179 42.059 -0.097 0.000 1.326 97 L HN 0.527 nan 8.230 nan 0.000 0.435 98 P HA 0.122 nan 4.420 nan 0.000 0.274 98 P C -0.372 176.780 177.300 -0.247 0.000 1.256 98 P CA -0.325 62.632 63.100 -0.239 0.000 0.795 98 P CB 0.654 32.117 31.700 -0.396 0.000 1.038 99 I N 1.806 122.215 120.570 -0.268 0.000 2.845 99 I HA -0.162 4.009 4.170 0.001 0.000 0.290 99 I C 1.214 177.166 176.117 -0.274 0.000 1.202 99 I CA 1.099 62.221 61.300 -0.296 0.000 1.406 99 I CB -0.907 36.947 38.000 -0.244 0.000 1.383 99 I HN 0.527 nan 8.210 nan 0.000 0.549 100 N N 4.595 123.166 118.700 -0.216 0.000 3.229 100 N HA 0.314 5.055 4.740 0.001 0.000 0.315 100 N C 0.283 175.695 175.510 -0.163 0.000 1.520 100 N CA -0.925 52.002 53.050 -0.206 0.000 0.769 100 N CB 0.373 38.783 38.487 -0.129 0.000 1.766 100 N HN 0.219 nan 8.380 nan 0.000 0.618 101 L N -0.305 120.769 121.223 -0.248 0.000 2.131 101 L HA -0.064 4.277 4.340 0.001 0.000 0.210 101 L C 2.001 178.793 176.870 -0.130 0.000 1.092 101 L CA 1.831 56.468 54.840 -0.337 0.000 0.759 101 L CB -1.312 40.249 42.059 -0.829 0.000 0.903 101 L HN 0.804 nan 8.230 nan 0.000 0.435 102 H N -1.153 117.934 119.070 0.028 0.000 2.395 102 H HA -0.089 4.468 4.556 0.002 0.000 0.299 102 H C 1.683 177.129 175.328 0.197 0.000 1.070 102 H CA 1.820 58.061 56.048 0.321 0.000 1.356 102 H CB 0.251 30.223 29.762 0.349 0.000 1.401 102 H HN 0.356 nan 8.280 nan 0.000 0.524 103 T N 1.090 115.773 114.554 0.216 0.000 2.777 103 T HA -0.083 4.268 4.350 0.001 0.000 0.266 103 T C 2.361 177.146 174.700 0.141 0.000 1.040 103 T CA 1.341 63.530 62.100 0.148 0.000 1.141 103 T CB -0.175 68.620 68.868 -0.122 0.000 0.868 103 T HN 0.237 nan 8.240 nan 0.000 0.444 104 I N 1.573 122.215 120.570 0.120 0.000 2.252 104 I HA -0.155 4.016 4.170 0.001 0.000 0.245 104 I C 2.445 178.765 176.117 0.337 0.000 1.102 104 I CA 0.910 62.375 61.300 0.275 0.000 1.385 104 I CB -0.326 37.821 38.000 0.245 0.000 1.064 104 I HN 0.139 nan 8.210 nan 0.000 0.414 105 N N 0.336 119.149 118.700 0.188 0.000 2.188 105 N HA -0.224 4.517 4.740 0.001 0.000 0.184 105 N C 1.780 177.362 175.510 0.119 0.000 1.018 105 N CA 1.107 54.246 53.050 0.148 0.000 0.858 105 N CB -0.278 38.264 38.487 0.093 0.000 0.989 105 N HN 0.490 nan 8.380 nan 0.000 0.426 106 Q N -0.495 119.358 119.800 0.088 0.000 2.049 106 Q HA -0.077 4.263 4.340 0.001 0.000 0.198 106 Q C 1.900 178.075 176.000 0.291 0.000 0.971 106 Q CA 0.817 56.707 55.803 0.144 0.000 0.833 106 Q CB -0.181 28.654 28.738 0.163 0.000 0.896 106 Q HN 0.258 nan 8.270 nan 0.000 0.434 107 F N 0.061 120.117 119.950 0.177 0.000 2.134 107 F HA -0.139 4.390 4.527 0.003 0.000 0.299 107 F C 1.017 176.680 175.800 -0.228 0.000 1.097 107 F CA 1.456 59.421 58.000 -0.058 0.000 1.264 107 F CB -0.010 38.733 39.000 -0.427 0.000 1.001 107 F HN 0.077 nan 8.300 nan 0.000 0.479 108 F N -0.065 119.998 119.950 0.188 0.000 2.664 108 F HA 0.235 4.762 4.527 0.000 0.000 0.303 108 F C 1.022 176.839 175.800 0.028 0.000 1.092 108 F CA 0.199 58.236 58.000 0.062 0.000 1.305 108 F CB -0.413 38.681 39.000 0.157 0.000 1.054 108 F HN -0.252 nan 8.300 nan 0.000 0.565 109 S N 1.105 116.899 115.700 0.157 0.000 3.608 109 S HA -0.172 4.299 4.470 0.001 0.000 0.382 109 S C -0.051 174.617 174.600 0.112 0.000 0.945 109 S CA 0.402 58.662 58.200 0.100 0.000 1.256 109 S CB -1.312 61.921 63.200 0.055 0.000 0.913 109 S HN 0.338 nan 8.310 nan 0.000 0.518 110 K N 0.298 120.779 120.400 0.135 0.000 2.261 110 K HA 0.736 5.057 4.320 0.001 0.000 0.242 110 K C 0.720 177.376 176.600 0.092 0.000 1.083 110 K CA -0.453 55.899 56.287 0.109 0.000 0.880 110 K CB 1.102 33.678 32.500 0.127 0.000 1.353 110 K HN 0.339 nan 8.250 nan 0.000 0.486 111 T N -2.571 112.033 114.554 0.083 0.000 3.633 111 T HA 0.222 4.573 4.350 0.001 0.000 0.278 111 T C 0.306 175.061 174.700 0.092 0.000 0.991 111 T CA -0.604 61.550 62.100 0.090 0.000 1.036 111 T CB -1.154 67.756 68.868 0.069 0.000 1.148 111 T HN 0.416 nan 8.240 nan 0.000 0.501 112 C N 3.370 122.724 119.300 0.089 0.000 2.665 112 C HA 0.521 4.982 4.460 0.001 0.000 0.416 112 C C 1.648 176.680 174.990 0.070 0.000 1.305 112 C CA -0.369 58.689 59.018 0.067 0.000 1.903 112 C CB -0.316 27.463 27.740 0.064 0.000 2.704 112 C HN 0.902 nan 8.230 nan 0.000 0.629 113 S N 2.548 118.276 115.700 0.048 0.000 2.624 113 S HA 0.249 4.720 4.470 0.001 0.000 0.263 113 S C -1.835 172.775 174.600 0.017 0.000 1.287 113 S CA -0.801 57.424 58.200 0.043 0.000 0.990 113 S CB 0.312 63.529 63.200 0.030 0.000 0.950 113 S HN 0.560 nan 8.310 nan 0.000 0.561 114 P HA -0.146 nan 4.420 nan 0.000 0.215 114 P C 0.810 178.072 177.300 -0.062 0.000 1.163 114 P CA 1.516 64.620 63.100 0.008 0.000 0.894 114 P CB -0.102 31.605 31.700 0.013 0.000 0.791 115 D N -0.519 119.837 120.400 -0.073 0.000 2.117 115 D HA -0.154 4.486 4.640 0.001 0.000 0.197 115 D C 1.802 178.035 176.300 -0.112 0.000 0.987 115 D CA 1.114 55.044 54.000 -0.117 0.000 0.829 115 D CB -0.566 40.185 40.800 -0.081 0.000 0.961 115 D HN 0.365 nan 8.370 nan 0.000 0.460 116 E N 0.555 120.719 120.200 -0.059 0.000 2.265 116 E HA -0.064 4.287 4.350 0.001 0.000 0.196 116 E C 1.931 178.504 176.600 -0.047 0.000 0.996 116 E CA 0.844 57.216 56.400 -0.047 0.000 0.832 116 E CB 0.031 29.723 29.700 -0.014 0.000 0.756 116 E HN 0.210 nan 8.360 nan 0.000 0.491 117 A N 1.052 123.855 122.820 -0.028 0.000 1.975 117 A HA -0.043 4.278 4.320 0.001 0.000 0.215 117 A C 1.963 179.515 177.584 -0.054 0.000 1.170 117 A CA 0.506 52.583 52.037 0.065 0.000 0.656 117 A CB -0.060 19.083 19.000 0.238 0.000 0.821 117 A HN 0.029 nan 8.150 nan 0.000 0.449 118 R N -0.146 120.081 120.500 -0.454 0.000 2.083 118 R HA -0.115 4.226 4.340 0.001 0.000 0.237 118 R C 2.459 178.579 176.300 -0.301 0.000 1.137 118 R CA 1.338 56.982 56.100 -0.761 0.000 0.951 118 R CB -0.462 29.387 30.300 -0.752 0.000 0.851 118 R HN 0.488 nan 8.270 nan 0.000 0.434 119 A N 1.211 123.914 122.820 -0.194 0.000 1.902 119 A HA -0.157 4.163 4.320 0.001 0.000 0.217 119 A C 2.118 179.647 177.584 -0.092 0.000 1.181 119 A CA 1.104 53.068 52.037 -0.121 0.000 0.623 119 A CB -0.481 18.462 19.000 -0.095 0.000 0.818 119 A HN 0.253 nan 8.150 nan 0.000 0.443 120 L N -0.363 120.812 121.223 -0.080 0.000 2.046 120 L HA -0.114 4.227 4.340 0.001 0.000 0.208 120 L C 2.060 178.873 176.870 -0.094 0.000 1.077 120 L CA 1.694 56.474 54.840 -0.100 0.000 0.747 120 L CB -0.247 41.748 42.059 -0.108 0.000 0.896 120 L HN 0.325 nan 8.230 nan 0.000 0.432 121 I N -0.171 120.399 120.570 0.001 0.000 2.439 121 I HA -0.125 4.046 4.170 0.001 0.000 0.251 121 I C 2.642 178.781 176.117 0.038 0.000 1.139 121 I CA 1.221 62.564 61.300 0.072 0.000 1.438 121 I CB -1.791 36.380 38.000 0.284 0.000 1.085 121 I HN 0.348 nan 8.210 nan 0.000 0.427 122 A N 1.039 123.858 122.820 -0.001 0.000 1.933 122 A HA -0.248 4.073 4.320 0.001 0.000 0.218 122 A C 2.231 179.789 177.584 -0.044 0.000 1.175 122 A CA 2.021 54.043 52.037 -0.026 0.000 0.628 122 A CB -0.572 18.394 19.000 -0.057 0.000 0.814 122 A HN 0.448 nan 8.150 nan 0.000 0.444 123 E N 0.455 120.622 120.200 -0.056 0.000 2.204 123 E HA -0.164 4.187 4.350 0.001 0.000 0.194 123 E C 1.708 178.277 176.600 -0.051 0.000 0.989 123 E CA 1.582 57.947 56.400 -0.058 0.000 0.824 123 E CB -0.097 29.564 29.700 -0.064 0.000 0.756 123 E HN 0.503 nan 8.360 nan 0.000 0.477 124 K N 0.404 120.775 120.400 -0.047 0.000 2.137 124 K HA 0.136 4.457 4.320 0.001 0.000 0.202 124 K C 1.232 177.826 176.600 -0.009 0.000 1.052 124 K CA 0.817 57.091 56.287 -0.021 0.000 0.961 124 K CB -0.596 31.902 32.500 -0.002 0.000 0.741 124 K HN 0.177 nan 8.250 nan 0.000 0.452 125 G N 1.676 110.463 108.800 -0.022 0.000 2.606 125 G HA2 0.031 3.992 3.960 0.001 0.000 0.252 125 G HA3 0.031 3.992 3.960 0.001 0.000 0.252 125 G C -0.942 173.898 174.900 -0.100 0.000 1.206 125 G CA -0.232 44.828 45.100 -0.067 0.000 0.861 125 G HN 0.034 nan 8.290 nan 0.000 0.561 126 D N -0.693 119.619 120.400 -0.147 0.000 2.472 126 D HA 0.232 4.873 4.640 0.001 0.000 0.234 126 D C 1.412 177.601 176.300 -0.184 0.000 1.088 126 D CA -0.445 53.473 54.000 -0.137 0.000 0.882 126 D CB 0.765 41.494 40.800 -0.119 0.000 1.037 126 D HN 0.195 nan 8.370 nan 0.000 0.520 127 S N 1.367 116.970 115.700 -0.160 0.000 2.607 127 S HA -0.069 4.402 4.470 0.001 0.000 0.224 127 S C 1.549 176.069 174.600 -0.133 0.000 0.969 127 S CA 0.155 58.252 58.200 -0.171 0.000 0.927 127 S CB 0.036 63.160 63.200 -0.128 0.000 0.772 127 S HN 0.332 nan 8.310 nan 0.000 0.533 128 T N 2.051 116.536 114.554 -0.115 0.000 3.055 128 T HA 0.284 4.635 4.350 0.001 0.000 0.265 128 T C 0.484 175.126 174.700 -0.098 0.000 1.111 128 T CA 0.269 62.315 62.100 -0.091 0.000 1.118 128 T CB -0.449 68.374 68.868 -0.073 0.000 0.909 128 T HN 0.473 nan 8.240 nan 0.000 0.501 129 I N 1.944 122.436 120.570 -0.130 0.000 2.389 129 I HA 0.154 4.325 4.170 0.001 0.000 0.295 129 I C 1.527 177.565 176.117 -0.132 0.000 1.117 129 I CA -0.614 60.606 61.300 -0.133 0.000 1.317 129 I CB 0.811 38.710 38.000 -0.168 0.000 1.431 129 I HN 0.092 nan 8.210 nan 0.000 0.521 130 A N 4.831 127.596 122.820 -0.092 0.000 1.877 130 A HA -0.176 4.145 4.320 0.001 0.000 0.216 130 A C 0.904 178.448 177.584 -0.068 0.000 1.186 130 A CA 1.549 53.542 52.037 -0.074 0.000 0.620 130 A CB -0.171 18.798 19.000 -0.053 0.000 0.822 130 A HN 0.730 nan 8.150 nan 0.000 0.443 131 D N -1.381 118.981 120.400 -0.064 0.000 2.323 131 D HA 0.437 5.078 4.640 0.001 0.000 0.242 131 D C -3.138 173.130 176.300 -0.053 0.000 1.347 131 D CA -1.483 52.489 54.000 -0.046 0.000 0.988 131 D CB 1.102 41.883 40.800 -0.032 0.000 1.314 131 D HN -0.019 nan 8.370 nan 0.000 0.564 132 P HA 0.161 nan 4.420 nan 0.000 0.267 132 P C -0.006 177.266 177.300 -0.047 0.000 1.205 132 P CA 0.039 63.098 63.100 -0.069 0.000 0.765 132 P CB 1.221 32.877 31.700 -0.074 0.000 0.828 133 Q N 0.389 120.161 119.800 -0.045 0.000 2.511 133 Q HA 0.055 4.396 4.340 0.001 0.000 0.236 133 Q C 0.715 176.700 176.000 -0.025 0.000 0.893 133 Q CA 0.570 56.353 55.803 -0.033 0.000 0.947 133 Q CB 0.252 28.975 28.738 -0.026 0.000 1.110 133 Q HN 0.590 nan 8.270 nan 0.000 0.591 134 T N -2.762 111.780 114.554 -0.019 0.000 2.918 134 T HA 0.178 4.529 4.350 0.001 0.000 0.283 134 T C 0.668 175.387 174.700 0.031 0.000 1.001 134 T CA -0.735 61.376 62.100 0.018 0.000 1.041 134 T CB 0.998 69.885 68.868 0.032 0.000 1.028 134 T HN 0.157 nan 8.240 nan 0.000 0.511 135 F N 1.005 120.912 119.950 -0.072 0.000 2.087 135 F HA -0.151 4.377 4.527 0.001 0.000 0.299 135 F C 2.529 178.264 175.800 -0.108 0.000 1.100 135 F CA 2.321 60.282 58.000 -0.066 0.000 1.226 135 F CB -0.119 38.868 39.000 -0.021 0.000 0.983 135 F HN 0.934 nan 8.300 nan 0.000 0.479 136 E N 0.172 120.518 120.200 0.242 0.000 2.038 136 E HA -0.281 4.070 4.350 0.001 0.000 0.195 136 E C 2.055 178.498 176.600 -0.260 0.000 1.000 136 E CA 1.948 58.304 56.400 -0.074 0.000 0.803 136 E CB -0.251 29.448 29.700 -0.000 0.000 0.750 136 E HN 0.612 nan 8.360 nan 0.000 0.448 137 E N 0.085 120.196 120.200 -0.148 0.000 2.070 137 E HA -0.304 4.047 4.350 0.001 0.000 0.197 137 E C 2.214 178.691 176.600 -0.205 0.000 1.004 137 E CA 1.399 57.700 56.400 -0.167 0.000 0.805 137 E CB -0.198 29.435 29.700 -0.111 0.000 0.744 137 E HN 0.209 nan 8.360 nan 0.000 0.451 138 Q N 0.872 120.557 119.800 -0.193 0.000 2.133 138 Q HA -0.226 4.115 4.340 0.001 0.000 0.208 138 Q C 1.917 177.793 176.000 -0.207 0.000 0.991 138 Q CA 2.164 57.868 55.803 -0.166 0.000 0.867 138 Q CB -0.301 28.287 28.738 -0.249 0.000 0.911 138 Q HN 0.292 nan 8.270 nan 0.000 0.417 139 A N -0.441 122.157 122.820 -0.370 0.000 1.898 139 A HA -0.015 4.306 4.320 0.001 0.000 0.214 139 A C 2.058 179.472 177.584 -0.283 0.000 1.183 139 A CA 1.057 52.866 52.037 -0.379 0.000 0.622 139 A CB -0.535 18.155 19.000 -0.516 0.000 0.824 139 A HN 0.432 nan 8.150 nan 0.000 0.444 140 L N -0.862 120.157 121.223 -0.339 0.000 2.141 140 L HA -0.134 4.207 4.340 0.001 0.000 0.209 140 L C 2.699 179.444 176.870 -0.209 0.000 1.094 140 L CA 1.404 56.106 54.840 -0.230 0.000 0.763 140 L CB -0.377 41.555 42.059 -0.212 0.000 0.908 140 L HN 0.380 nan 8.230 nan 0.000 0.437 141 R N 0.455 120.781 120.500 -0.291 0.000 2.066 141 R HA -0.123 4.218 4.340 0.001 0.000 0.232 141 R C 1.752 177.721 176.300 -0.552 0.000 1.131 141 R CA 1.963 57.778 56.100 -0.476 0.000 0.955 141 R CB -0.420 29.475 30.300 -0.675 0.000 0.851 141 R HN 0.242 nan 8.270 nan 0.000 0.432 142 F N -0.982 118.893 119.950 -0.124 0.000 2.602 142 F HA 0.237 4.764 4.527 0.001 0.000 0.284 142 F C 1.777 177.539 175.800 -0.063 0.000 1.111 142 F CA 0.172 58.117 58.000 -0.091 0.000 1.405 142 F CB 0.229 39.156 39.000 -0.123 0.000 1.121 142 F HN 0.016 nan 8.300 nan 0.000 0.603 143 I N -2.854 117.764 120.570 0.079 0.000 4.139 143 I HA 0.652 4.823 4.170 0.001 0.000 0.320 143 I C 0.902 177.086 176.117 0.112 0.000 1.290 143 I CA 0.335 61.682 61.300 0.077 0.000 1.253 143 I CB 0.128 38.134 38.000 0.011 0.000 1.122 143 I HN 0.054 nan 8.210 nan 0.000 0.421 144 G N 2.349 111.189 108.800 0.067 0.000 2.699 144 G HA2 -0.200 3.760 3.960 0.001 0.000 0.686 144 G HA3 -0.200 3.760 3.960 0.001 0.000 0.686 144 G C 0.274 175.281 174.900 0.178 0.000 1.301 144 G CA 0.050 45.209 45.100 0.099 0.000 0.816 144 G HN 0.218 nan 8.290 nan 0.000 0.595 145 K N 0.309 120.818 120.400 0.183 0.000 2.032 145 K HA -0.124 4.197 4.320 0.001 0.000 0.209 145 K C 2.306 179.080 176.600 0.289 0.000 1.048 145 K CA 2.468 58.908 56.287 0.256 0.000 0.927 145 K CB -0.250 32.360 32.500 0.184 0.000 0.712 145 K HN 0.717 nan 8.250 nan 0.000 0.441 146 E N 0.474 120.850 120.200 0.293 0.000 2.047 146 E HA -0.149 4.202 4.350 0.001 0.000 0.191 146 E C 2.261 178.928 176.600 0.111 0.000 0.987 146 E CA 1.132 57.723 56.400 0.317 0.000 0.799 146 E CB -0.107 29.937 29.700 0.574 0.000 0.752 146 E HN 0.227 nan 8.360 nan 0.000 0.449 147 L N 0.236 121.505 121.223 0.076 0.000 2.017 147 L HA -0.207 4.134 4.340 0.001 0.000 0.208 147 L C 2.615 179.635 176.870 0.250 0.000 1.073 147 L CA 1.184 55.998 54.840 -0.044 0.000 0.745 147 L CB -0.568 41.555 42.059 0.106 0.000 0.894 147 L HN 0.218 nan 8.230 nan 0.000 0.432 148 Y N 1.363 121.778 120.300 0.191 0.000 2.081 148 Y HA -0.326 4.225 4.550 0.001 0.000 0.280 148 Y C 2.420 178.468 175.900 0.247 0.000 1.163 148 Y CA 1.986 60.253 58.100 0.278 0.000 1.135 148 Y CB -0.335 38.222 38.460 0.162 0.000 0.970 148 Y HN 0.203 nan 8.280 nan 0.000 0.498 149 E N -0.515 119.641 120.200 -0.073 0.000 2.216 149 E HA -0.044 4.306 4.350 0.001 0.000 0.192 149 E C 2.282 178.740 176.600 -0.236 0.000 0.988 149 E CA 0.650 56.895 56.400 -0.258 0.000 0.834 149 E CB -0.195 29.450 29.700 -0.091 0.000 0.772 149 E HN 0.570 nan 8.360 nan 0.000 0.479 150 A N 0.184 122.817 122.820 -0.313 0.000 1.872 150 A HA -0.070 4.251 4.320 0.001 0.000 0.214 150 A C 1.643 178.786 177.584 -0.735 0.000 1.187 150 A CA 1.002 52.669 52.037 -0.617 0.000 0.614 150 A CB -0.352 18.024 19.000 -1.041 0.000 0.826 150 A HN 0.199 nan 8.150 nan 0.000 0.442 151 F N -3.139 116.626 119.950 -0.307 0.000 2.622 151 F HA 0.272 4.800 4.527 0.001 0.000 0.288 151 F C 1.557 176.947 175.800 -0.682 0.000 1.120 151 F CA 0.172 57.822 58.000 -0.583 0.000 1.423 151 F CB 0.295 38.767 39.000 -0.879 0.000 1.127 151 F HN 0.171 nan 8.300 nan 0.000 0.588 152 F N -0.630 119.387 119.950 0.111 0.000 2.619 152 F HA 0.220 4.747 4.527 0.001 0.000 0.281 152 F C 2.116 177.962 175.800 0.076 0.000 1.065 152 F CA 0.050 58.185 58.000 0.225 0.000 1.304 152 F CB -0.318 38.980 39.000 0.496 0.000 1.059 152 F HN -0.370 nan 8.300 nan 0.000 0.648 153 K N 0.828 121.175 120.400 -0.089 0.000 2.025 153 K HA -0.060 4.261 4.320 0.001 0.000 0.207 153 K C 2.241 178.793 176.600 -0.079 0.000 1.049 153 K CA 1.490 57.628 56.287 -0.248 0.000 0.933 153 K CB -0.595 31.537 32.500 -0.613 0.000 0.714 153 K HN 0.329 nan 8.250 nan 0.000 0.438 154 G N -0.237 108.528 108.800 -0.059 0.000 2.394 154 G HA2 -0.272 3.689 3.960 0.001 0.000 0.215 154 G HA3 -0.272 3.689 3.960 0.001 0.000 0.215 154 G C 1.409 176.321 174.900 0.020 0.000 1.165 154 G CA 0.586 45.668 45.100 -0.030 0.000 0.784 154 G HN 0.386 nan 8.290 nan 0.000 0.535 155 Y N 1.853 122.122 120.300 -0.051 0.000 2.128 155 Y HA -0.173 4.378 4.550 0.002 0.000 0.284 155 Y C 3.156 179.050 175.900 -0.009 0.000 1.154 155 Y CA 2.370 60.455 58.100 -0.024 0.000 1.149 155 Y CB -0.304 38.150 38.460 -0.010 0.000 0.976 155 Y HN 0.199 nan 8.280 nan 0.000 0.505 156 T N 1.047 115.728 114.554 0.213 0.000 2.746 156 T HA -0.196 4.155 4.350 0.001 0.000 0.267 156 T C 1.973 176.708 174.700 0.058 0.000 1.039 156 T CA 1.837 64.019 62.100 0.136 0.000 1.142 156 T CB -0.480 68.288 68.868 -0.167 0.000 0.866 156 T HN 0.344 nan 8.240 nan 0.000 0.444 157 I N 0.818 121.383 120.570 -0.009 0.000 2.248 157 I HA -0.248 3.923 4.170 0.001 0.000 0.248 157 I C 2.456 178.545 176.117 -0.046 0.000 1.107 157 I CA 1.488 62.781 61.300 -0.012 0.000 1.373 157 I CB -0.262 37.724 38.000 -0.024 0.000 1.055 157 I HN 0.269 nan 8.210 nan 0.000 0.418 158 K N -0.071 120.256 120.400 -0.121 0.000 2.116 158 K HA -0.184 4.137 4.320 0.001 0.000 0.203 158 K C 2.106 178.543 176.600 -0.272 0.000 1.052 158 K CA 0.965 57.144 56.287 -0.181 0.000 0.952 158 K CB -0.142 32.216 32.500 -0.237 0.000 0.729 158 K HN 0.174 nan 8.250 nan 0.000 0.446 159 Q N -0.031 119.520 119.800 -0.415 0.000 2.083 159 Q HA -0.130 4.210 4.340 0.001 0.000 0.198 159 Q C 1.044 176.563 176.000 -0.802 0.000 0.969 159 Q CA 1.649 57.030 55.803 -0.704 0.000 0.838 159 Q CB 0.034 28.248 28.738 -0.873 0.000 0.900 159 Q HN 0.375 nan 8.270 nan 0.000 0.436 160 W N -1.197 120.029 121.300 -0.124 0.000 2.993 160 W HA 0.431 5.091 4.660 0.001 0.000 0.290 160 W C 0.999 177.495 176.519 -0.039 0.000 1.203 160 W CA 0.070 57.370 57.345 -0.075 0.000 1.582 160 W CB 0.328 29.736 29.460 -0.085 0.000 1.033 160 W HN 0.218 nan 8.180 nan 0.000 0.594 161 G N 1.740 110.594 108.800 0.090 0.000 2.273 161 G HA2 -0.297 3.664 3.960 0.001 0.000 0.280 161 G HA3 -0.297 3.664 3.960 0.001 0.000 0.280 161 G C -0.270 174.687 174.900 0.094 0.000 1.047 161 G CA 0.448 45.590 45.100 0.071 0.000 0.869 161 G HN 0.231 nan 8.290 nan 0.000 0.502 162 M N -0.921 118.741 119.600 0.103 0.000 2.520 162 M HA 0.322 4.803 4.480 0.001 0.000 0.283 162 M C -0.362 175.963 176.300 0.042 0.000 1.237 162 M CA -0.990 54.353 55.300 0.072 0.000 0.885 162 M CB 1.801 34.449 32.600 0.080 0.000 1.727 162 M HN 0.015 nan 8.290 nan 0.000 0.468 163 Q N 1.590 121.410 119.800 0.033 0.000 2.361 163 Q HA 0.127 4.467 4.340 0.001 0.000 0.276 163 Q C -1.840 174.173 176.000 0.022 0.000 1.022 163 Q CA -1.076 54.746 55.803 0.033 0.000 0.898 163 Q CB 0.289 29.055 28.738 0.047 0.000 1.246 163 Q HN 0.313 nan 8.270 nan 0.000 0.410 164 P HA -0.140 nan 4.420 nan 0.000 0.223 164 P C 1.066 178.436 177.300 0.117 0.000 1.144 164 P CA 1.277 64.389 63.100 0.019 0.000 0.783 164 P CB 0.186 31.963 31.700 0.128 0.000 0.771 165 S N -0.515 115.249 115.700 0.107 0.000 2.442 165 S HA -0.142 4.329 4.470 0.001 0.000 0.236 165 S C 1.565 176.195 174.600 0.049 0.000 1.007 165 S CA 0.998 59.245 58.200 0.077 0.000 0.965 165 S CB -0.951 62.287 63.200 0.063 0.000 0.773 165 S HN 0.297 nan 8.310 nan 0.000 0.504 166 E N 0.332 120.554 120.200 0.038 0.000 2.479 166 E HA 0.309 4.660 4.350 0.001 0.000 0.193 166 E C -0.197 176.402 176.600 -0.001 0.000 1.049 166 E CA -0.099 56.313 56.400 0.020 0.000 0.870 166 E CB 0.117 29.830 29.700 0.022 0.000 0.944 166 E HN 0.505 nan 8.360 nan 0.000 0.492 167 L N 1.937 123.159 121.223 -0.002 0.000 2.334 167 L HA 0.399 4.740 4.340 0.001 0.000 0.272 167 L C -2.230 174.643 176.870 0.006 0.000 1.020 167 L CA -2.540 52.272 54.840 -0.047 0.000 0.812 167 L CB 1.089 43.069 42.059 -0.132 0.000 1.264 167 L HN -0.170 nan 8.230 nan 0.000 0.439 168 P HA 0.077 nan 4.420 nan 0.000 0.275 168 P C -0.068 177.231 177.300 -0.002 0.000 1.228 168 P CA -0.346 62.735 63.100 -0.031 0.000 0.786 168 P CB 1.308 32.966 31.700 -0.070 0.000 0.927 169 A N 2.884 125.685 122.820 -0.031 0.000 1.978 169 A HA -0.192 4.129 4.320 0.001 0.000 0.220 169 A C 2.253 179.767 177.584 -0.117 0.000 1.170 169 A CA 2.297 54.282 52.037 -0.087 0.000 0.636 169 A CB -1.755 17.198 19.000 -0.079 0.000 0.810 169 A HN 0.677 nan 8.150 nan 0.000 0.448 170 S N 0.394 116.045 115.700 -0.082 0.000 2.383 170 S HA -0.206 4.264 4.470 0.001 0.000 0.229 170 S C 1.824 176.375 174.600 -0.082 0.000 1.030 170 S CA 1.490 59.641 58.200 -0.082 0.000 1.002 170 S CB -0.911 62.251 63.200 -0.062 0.000 0.829 170 S HN 0.514 nan 8.310 nan 0.000 0.467 171 I N 0.777 121.309 120.570 -0.063 0.000 2.151 171 I HA -0.193 3.978 4.170 0.001 0.000 0.243 171 I C 2.552 178.666 176.117 -0.005 0.000 1.080 171 I CA 1.526 62.825 61.300 -0.003 0.000 1.339 171 I CB -0.391 37.642 38.000 0.054 0.000 1.039 171 I HN 0.304 nan 8.210 nan 0.000 0.409 172 L N 0.588 121.692 121.223 -0.198 0.000 2.179 172 L HA -0.090 4.250 4.340 0.001 0.000 0.208 172 L C 2.298 178.989 176.870 -0.299 0.000 1.096 172 L CA 1.603 56.207 54.840 -0.393 0.000 0.779 172 L CB -0.542 40.912 42.059 -1.009 0.000 0.922 172 L HN 0.015 nan 8.230 nan 0.000 0.443 173 K N -0.711 119.544 120.400 -0.243 0.000 2.160 173 K HA -0.210 4.111 4.320 0.001 0.000 0.206 173 K C 2.204 178.688 176.600 -0.193 0.000 1.047 173 K CA 1.471 57.629 56.287 -0.215 0.000 0.930 173 K CB -0.022 32.388 32.500 -0.151 0.000 0.720 173 K HN 0.270 nan 8.250 nan 0.000 0.450 174 R N -0.114 120.302 120.500 -0.141 0.000 2.092 174 R HA -0.055 4.285 4.340 0.001 0.000 0.231 174 R C -0.026 176.182 176.300 -0.153 0.000 1.119 174 R CA 0.571 56.605 56.100 -0.110 0.000 0.970 174 R CB -0.139 30.136 30.300 -0.041 0.000 0.864 174 R HN 0.015 nan 8.270 nan 0.000 0.440 175 L N 2.671 123.786 121.223 -0.180 0.000 2.331 175 L HA 0.194 4.535 4.340 0.001 0.000 0.278 175 L C -1.940 174.766 176.870 -0.273 0.000 1.106 175 L CA -1.796 52.905 54.840 -0.232 0.000 0.824 175 L CB 0.359 42.309 42.059 -0.181 0.000 1.142 175 L HN -0.051 nan 8.230 nan 0.000 0.443 176 P HA 0.037 nan 4.420 nan 0.000 0.266 176 P C -0.763 176.356 177.300 -0.301 0.000 1.215 176 P CA -0.140 62.788 63.100 -0.287 0.000 0.763 176 P CB 0.551 32.087 31.700 -0.274 0.000 0.806 177 V N 5.836 125.556 119.914 -0.323 0.000 2.334 177 V HA 0.279 4.400 4.120 0.001 0.000 0.267 177 V C 0.960 176.744 176.094 -0.517 0.000 1.040 177 V CA -0.352 61.710 62.300 -0.398 0.000 0.866 177 V CB 0.146 31.741 31.823 -0.380 0.000 1.019 177 V HN 0.438 nan 8.190 nan 0.000 0.468 178 R N 3.706 123.888 120.500 -0.529 0.000 2.514 178 R HA 0.486 4.827 4.340 0.001 0.000 0.301 178 R C -0.716 175.236 176.300 -0.581 0.000 0.962 178 R CA -0.478 55.364 56.100 -0.431 0.000 0.882 178 R CB 1.740 31.884 30.300 -0.261 0.000 1.143 178 R HN 0.618 nan 8.270 nan 0.000 0.452 179 F N 1.841 121.722 119.950 -0.115 0.000 2.750 179 F HA 0.116 4.643 4.527 0.001 0.000 0.297 179 F C 0.586 176.289 175.800 -0.163 0.000 1.138 179 F CA -0.593 57.330 58.000 -0.127 0.000 1.346 179 F CB -0.013 38.931 39.000 -0.093 0.000 0.965 179 F HN 0.501 nan 8.300 nan 0.000 0.514 180 N N -1.781 116.866 118.700 -0.089 0.000 3.091 180 N HA 0.179 4.920 4.740 0.001 0.000 0.329 180 N C -0.422 174.957 175.510 -0.218 0.000 1.430 180 N CA -0.910 52.063 53.050 -0.128 0.000 0.755 180 N CB 0.186 38.662 38.487 -0.019 0.000 1.626 180 N HN -0.005 nan 8.380 nan 0.000 0.614 181 Y N -1.472 118.845 120.300 0.028 0.000 2.493 181 Y HA 0.204 4.754 4.550 0.001 0.000 0.275 181 Y C 0.005 175.903 175.900 -0.003 0.000 1.183 181 Y CA -0.480 57.638 58.100 0.030 0.000 1.258 181 Y CB 0.038 38.529 38.460 0.051 0.000 1.108 181 Y HN 0.521 nan 8.280 nan 0.000 0.521 182 D N 1.565 122.007 120.400 0.070 0.000 2.358 182 D HA -0.050 4.591 4.640 0.001 0.000 0.258 182 D C 0.236 176.527 176.300 -0.015 0.000 1.223 182 D CA 0.103 54.116 54.000 0.022 0.000 0.886 182 D CB 0.577 41.372 40.800 -0.008 0.000 1.120 182 D HN 0.346 nan 8.370 nan 0.000 0.482 183 D N 2.106 122.500 120.400 -0.011 0.000 2.501 183 D HA -0.028 4.613 4.640 0.001 0.000 0.226 183 D C -0.062 176.217 176.300 -0.034 0.000 1.198 183 D CA -0.629 53.349 54.000 -0.035 0.000 0.830 183 D CB -0.639 40.143 40.800 -0.030 0.000 1.014 183 D HN 0.137 nan 8.370 nan 0.000 0.496 184 N N 1.078 119.760 118.700 -0.030 0.000 2.429 184 N HA -0.138 4.603 4.740 0.001 0.000 0.271 184 N C 0.424 175.902 175.510 -0.054 0.000 1.272 184 N CA -0.101 52.943 53.050 -0.011 0.000 0.921 184 N CB 0.032 38.524 38.487 0.009 0.000 1.128 184 N HN 0.117 nan 8.380 nan 0.000 0.481 185 Y N 3.967 124.114 120.300 -0.255 0.000 2.256 185 Y HA -0.046 4.505 4.550 0.001 0.000 0.288 185 Y C -0.003 175.557 175.900 -0.566 0.000 1.155 185 Y CA 1.493 59.298 58.100 -0.491 0.000 1.203 185 Y CB 0.078 38.075 38.460 -0.771 0.000 0.980 185 Y HN 0.478 nan 8.280 nan 0.000 0.530 186 F N -0.277 119.741 119.950 0.114 0.000 2.482 186 F HA 0.266 4.794 4.527 0.002 0.000 0.331 186 F C 1.044 176.816 175.800 -0.047 0.000 1.115 186 F CA -1.105 56.914 58.000 0.031 0.000 0.955 186 F CB 0.998 40.115 39.000 0.195 0.000 1.136 186 F HN -0.210 nan 8.300 nan 0.000 0.452 187 N N 0.608 119.294 118.700 -0.024 0.000 2.289 187 N HA -0.123 4.618 4.740 0.001 0.000 0.184 187 N C 0.124 175.586 175.510 -0.080 0.000 1.016 187 N CA 0.710 53.692 53.050 -0.112 0.000 0.872 187 N CB -0.511 37.851 38.487 -0.208 0.000 0.973 187 N HN 0.629 nan 8.380 nan 0.000 0.433 188 H N 0.958 120.056 119.070 0.046 0.000 3.038 188 H HA -0.020 4.537 4.556 0.001 0.000 0.338 188 H C 1.482 176.771 175.328 -0.066 0.000 1.041 188 H CA 0.479 56.534 56.048 0.012 0.000 1.394 188 H CB 1.119 30.919 29.762 0.064 0.000 1.357 188 H HN 0.042 nan 8.280 nan 0.000 0.600 189 K N 2.372 122.730 120.400 -0.070 0.000 2.026 189 K HA -0.076 4.245 4.320 0.001 0.000 0.208 189 K C -0.387 175.849 176.600 -0.605 0.000 1.048 189 K CA 1.065 57.102 56.287 -0.415 0.000 0.929 189 K CB 0.198 32.290 32.500 -0.679 0.000 0.713 189 K HN 0.395 nan 8.250 nan 0.000 0.439 190 F N 1.038 120.860 119.950 -0.214 0.000 2.415 190 F HA 0.367 4.895 4.527 0.002 0.000 0.348 190 F C -0.134 175.491 175.800 -0.292 0.000 1.119 190 F CA -0.590 57.046 58.000 -0.606 0.000 1.069 190 F CB 1.672 39.869 39.000 -1.337 0.000 1.124 190 F HN 0.003 nan 8.300 nan 0.000 0.472 191 Q N 2.322 122.087 119.800 -0.057 0.000 2.284 191 Q HA 0.698 5.038 4.340 0.001 0.000 0.269 191 Q C -0.953 175.298 176.000 0.418 0.000 1.026 191 Q CA -0.622 55.343 55.803 0.269 0.000 0.831 191 Q CB 2.568 31.498 28.738 0.319 0.000 1.322 191 Q HN 0.969 nan 8.270 nan 0.000 0.419 192 G N 1.693 110.856 108.800 0.604 0.000 2.441 192 G HA2 0.571 4.531 3.960 0.001 0.000 0.294 192 G HA3 0.571 4.531 3.960 0.001 0.000 0.294 192 G C -2.125 173.079 174.900 0.507 0.000 1.393 192 G CA -0.715 44.749 45.100 0.607 0.000 0.796 192 G HN 0.439 nan 8.290 nan 0.000 0.494 193 M N 1.419 121.237 119.600 0.363 0.000 2.393 193 M HA 0.559 5.040 4.480 0.001 0.000 0.299 193 M C -2.521 173.804 176.300 0.042 0.000 1.103 193 M CA -2.664 52.769 55.300 0.222 0.000 0.910 193 M CB 2.768 35.568 32.600 0.333 0.000 1.659 193 M HN 0.271 nan 8.290 nan 0.000 0.445 194 P HA 0.097 nan 4.420 nan 0.000 0.276 194 P C -0.238 176.980 177.300 -0.137 0.000 1.235 194 P CA 0.024 62.978 63.100 -0.244 0.000 0.772 194 P CB 0.771 32.223 31.700 -0.413 0.000 0.871 195 K N 2.491 122.731 120.400 -0.267 0.000 2.074 195 K HA -0.157 4.164 4.320 0.001 0.000 0.209 195 K C 0.881 177.514 176.600 0.055 0.000 1.048 195 K CA 1.755 57.857 56.287 -0.309 0.000 0.926 195 K CB -0.207 32.013 32.500 -0.467 0.000 0.713 195 K HN 0.427 nan 8.250 nan 0.000 0.444 196 C N 0.482 119.763 119.300 -0.032 0.000 2.791 196 C HA 0.354 4.814 4.460 0.001 0.000 0.270 196 C C 0.643 175.613 174.990 -0.033 0.000 1.257 196 C CA 0.063 59.080 59.018 -0.001 0.000 1.699 196 C CB -0.951 26.769 27.740 -0.033 0.000 1.904 196 C HN 0.772 nan 8.230 nan 0.000 0.603 197 G N -0.574 108.179 108.800 -0.079 0.000 2.663 197 G HA2 -0.199 3.762 3.960 0.001 0.000 0.686 197 G HA3 -0.199 3.762 3.960 0.001 0.000 0.686 197 G C -0.214 174.577 174.900 -0.182 0.000 1.288 197 G CA -0.406 44.608 45.100 -0.144 0.000 0.836 197 G HN 0.268 nan 8.290 nan 0.000 0.584 198 Y N 0.273 120.593 120.300 0.034 0.000 2.352 198 Y HA -0.042 4.509 4.550 0.001 0.000 0.292 198 Y C 3.291 179.143 175.900 -0.080 0.000 1.136 198 Y CA 1.990 60.104 58.100 0.023 0.000 1.227 198 Y CB -0.324 38.178 38.460 0.070 0.000 0.991 198 Y HN 0.636 nan 8.280 nan 0.000 0.545 199 T N -0.258 114.303 114.554 0.012 0.000 2.643 199 T HA -0.207 4.144 4.350 0.001 0.000 0.264 199 T C 1.862 176.549 174.700 -0.022 0.000 1.045 199 T CA 1.511 63.593 62.100 -0.030 0.000 1.155 199 T CB -0.263 68.528 68.868 -0.129 0.000 0.863 199 T HN 0.253 nan 8.240 nan 0.000 0.420 200 Q N 0.640 120.419 119.800 -0.035 0.000 2.112 200 Q HA -0.107 4.233 4.340 0.001 0.000 0.206 200 Q C 2.269 178.259 176.000 -0.016 0.000 0.987 200 Q CA 1.400 57.188 55.803 -0.026 0.000 0.858 200 Q CB -0.696 28.021 28.738 -0.036 0.000 0.905 200 Q HN 0.589 nan 8.270 nan 0.000 0.420 201 M N -0.285 119.310 119.600 -0.009 0.000 2.086 201 M HA -0.164 4.317 4.480 0.001 0.000 0.261 201 M C 1.930 178.226 176.300 -0.006 0.000 1.067 201 M CA 1.533 56.845 55.300 0.020 0.000 1.116 201 M CB -0.052 32.598 32.600 0.083 0.000 1.348 201 M HN 0.128 nan 8.290 nan 0.000 0.407 202 I N 0.049 120.592 120.570 -0.045 0.000 2.286 202 I HA -0.269 3.901 4.170 0.001 0.000 0.245 202 I C 2.458 178.526 176.117 -0.082 0.000 1.104 202 I CA 1.126 62.351 61.300 -0.125 0.000 1.397 202 I CB -0.494 37.348 38.000 -0.264 0.000 1.072 202 I HN 0.365 nan 8.210 nan 0.000 0.417 203 K N 0.677 121.053 120.400 -0.041 0.000 2.077 203 K HA -0.318 4.003 4.320 0.001 0.000 0.213 203 K C 2.341 178.936 176.600 -0.008 0.000 1.051 203 K CA 2.334 58.613 56.287 -0.014 0.000 0.929 203 K CB -0.223 32.277 32.500 0.001 0.000 0.715 203 K HN 0.246 nan 8.250 nan 0.000 0.451 204 S N 0.317 116.017 115.700 -0.001 0.000 2.368 204 S HA -0.113 4.358 4.470 0.001 0.000 0.224 204 S C 1.956 176.566 174.600 0.016 0.000 1.029 204 S CA 1.303 59.539 58.200 0.060 0.000 0.988 204 S CB -0.344 62.944 63.200 0.145 0.000 0.838 204 S HN 0.373 nan 8.310 nan 0.000 0.462 205 I N 1.279 121.705 120.570 -0.240 0.000 2.264 205 I HA -0.181 3.990 4.170 0.001 0.000 0.248 205 I C 2.133 178.208 176.117 -0.070 0.000 1.111 205 I CA 1.250 62.333 61.300 -0.361 0.000 1.382 205 I CB -0.399 37.407 38.000 -0.323 0.000 1.060 205 I HN 0.329 nan 8.210 nan 0.000 0.418 206 L N 0.322 121.523 121.223 -0.035 0.000 2.395 206 L HA -0.092 4.249 4.340 0.001 0.000 0.218 206 L C 0.982 177.890 176.870 0.064 0.000 1.130 206 L CA 0.313 55.160 54.840 0.012 0.000 0.826 206 L CB -0.559 41.497 42.059 -0.004 0.000 0.941 206 L HN 0.254 nan 8.230 nan 0.000 0.451 207 N N 0.597 119.338 118.700 0.068 0.000 2.968 207 N HA -0.002 4.739 4.740 0.001 0.000 0.271 207 N C -0.623 174.952 175.510 0.110 0.000 1.174 207 N CA 0.166 53.261 53.050 0.075 0.000 1.096 207 N CB -0.126 38.387 38.487 0.044 0.000 1.403 207 N HN 0.103 nan 8.380 nan 0.000 0.522 208 H N 0.571 119.660 119.070 0.032 0.000 2.865 208 H HA 0.209 4.766 4.556 0.001 0.000 0.372 208 H C 0.257 175.605 175.328 0.033 0.000 1.173 208 H CA -0.471 55.598 56.048 0.036 0.000 1.147 208 H CB 1.839 31.628 29.762 0.046 0.000 1.805 208 H HN 0.448 nan 8.280 nan 0.000 0.553 209 E N 1.407 121.804 120.200 0.329 0.000 2.085 209 E HA -0.168 4.182 4.350 0.001 0.000 0.194 209 E C 0.504 177.246 176.600 0.236 0.000 0.994 209 E CA 0.943 57.485 56.400 0.237 0.000 0.801 209 E CB 0.284 30.082 29.700 0.163 0.000 0.743 209 E HN 0.406 nan 8.360 nan 0.000 0.453 210 N N -0.027 118.851 118.700 0.296 0.000 2.449 210 N HA 0.072 4.812 4.740 0.001 0.000 0.191 210 N C -0.512 175.020 175.510 0.037 0.000 1.161 210 N CA 0.533 53.620 53.050 0.061 0.000 0.863 210 N CB 0.337 38.747 38.487 -0.129 0.000 0.980 210 N HN 0.154 nan 8.380 nan 0.000 0.458 211 I N 0.620 121.237 120.570 0.077 0.000 2.418 211 I HA 0.216 4.387 4.170 0.001 0.000 0.287 211 I C -0.193 175.981 176.117 0.094 0.000 1.008 211 I CA -0.975 60.370 61.300 0.075 0.000 1.104 211 I CB 1.775 39.815 38.000 0.066 0.000 1.264 211 I HN -0.298 nan 8.210 nan 0.000 0.438 212 K N 5.796 126.270 120.400 0.124 0.000 2.270 212 K HA 0.629 4.950 4.320 0.001 0.000 0.255 212 K C -1.547 175.176 176.600 0.206 0.000 0.936 212 K CA -0.491 55.882 56.287 0.142 0.000 0.809 212 K CB 1.820 34.383 32.500 0.105 0.000 1.131 212 K HN 0.326 nan 8.250 nan 0.000 0.427 213 V N 4.728 124.722 119.914 0.133 0.000 2.376 213 V HA 0.351 4.472 4.120 0.001 0.000 0.287 213 V C -1.072 175.070 176.094 0.081 0.000 1.015 213 V CA -0.825 61.522 62.300 0.079 0.000 0.834 213 V CB 1.566 33.410 31.823 0.035 0.000 1.001 213 V HN 0.789 nan 8.190 nan 0.000 0.428 214 D N 5.869 126.311 120.400 0.070 0.000 2.349 214 D HA 0.498 5.139 4.640 0.001 0.000 0.232 214 D C -0.150 176.146 176.300 -0.008 0.000 1.071 214 D CA -0.144 53.894 54.000 0.063 0.000 0.832 214 D CB 2.337 43.226 40.800 0.149 0.000 1.086 214 D HN 0.305 nan 8.370 nan 0.000 0.504 215 L N 1.093 122.308 121.223 -0.012 0.000 2.472 215 L HA 0.242 4.583 4.340 0.001 0.000 0.256 215 L C 1.187 178.028 176.870 -0.047 0.000 1.111 215 L CA -0.818 53.994 54.840 -0.047 0.000 0.800 215 L CB 0.370 42.401 42.059 -0.048 0.000 1.286 215 L HN 0.286 nan 8.230 nan 0.000 0.479 216 Q N 0.466 120.220 119.800 -0.075 0.000 2.416 216 Q HA -0.242 4.099 4.340 0.001 0.000 0.319 216 Q C -0.230 175.743 176.000 -0.044 0.000 1.318 216 Q CA 0.805 56.569 55.803 -0.065 0.000 0.915 216 Q CB -1.216 27.493 28.738 -0.049 0.000 1.184 216 Q HN 0.484 nan 8.270 nan 0.000 0.444 217 R N 0.686 121.158 120.500 -0.048 0.000 2.521 217 R HA 0.299 4.640 4.340 0.001 0.000 0.295 217 R C -0.734 175.553 176.300 -0.022 0.000 1.183 217 R CA -0.306 55.777 56.100 -0.028 0.000 0.957 217 R CB 1.155 31.444 30.300 -0.019 0.000 1.171 217 R HN 0.173 nan 8.270 nan 0.000 0.494 218 E N 2.897 123.091 120.200 -0.010 0.000 2.404 218 E HA -0.003 4.348 4.350 0.001 0.000 0.261 218 E C -0.864 175.772 176.600 0.060 0.000 1.074 218 E CA -0.330 56.083 56.400 0.022 0.000 0.917 218 E CB 0.594 30.300 29.700 0.010 0.000 0.965 218 E HN 0.388 nan 8.360 nan 0.000 0.433 219 F N 3.966 123.903 119.950 -0.021 0.000 2.484 219 F HA 0.322 4.849 4.527 0.001 0.000 0.360 219 F C -0.648 175.151 175.800 -0.002 0.000 1.101 219 F CA -0.171 57.836 58.000 0.012 0.000 1.251 219 F CB 0.396 39.463 39.000 0.112 0.000 1.132 219 F HN 0.256 nan 8.300 nan 0.000 0.570 220 I N 7.144 127.098 120.570 -1.026 0.000 2.436 220 I HA 0.159 4.330 4.170 0.001 0.000 0.289 220 I C 0.863 176.236 176.117 -1.239 0.000 1.010 220 I CA -0.904 59.888 61.300 -0.846 0.000 1.098 220 I CB 1.863 39.632 38.000 -0.386 0.000 1.266 220 I HN 0.672 nan 8.210 nan 0.000 0.434 221 V N 0.776 120.188 119.914 -0.837 0.000 2.370 221 V HA -0.269 3.852 4.120 0.001 0.000 0.252 221 V C 1.278 177.194 176.094 -0.295 0.000 1.068 221 V CA 1.999 64.025 62.300 -0.457 0.000 1.061 221 V CB -0.825 30.844 31.823 -0.257 0.000 0.656 221 V HN 0.794 nan 8.190 nan 0.000 0.455 222 D N -0.016 120.214 120.400 -0.284 0.000 2.348 222 D HA -0.042 4.599 4.640 0.001 0.000 0.216 222 D C 2.152 178.296 176.300 -0.260 0.000 0.970 222 D CA 0.876 54.748 54.000 -0.213 0.000 0.889 222 D CB -0.184 40.519 40.800 -0.162 0.000 0.912 222 D HN 0.619 nan 8.370 nan 0.000 0.524 223 E N 0.180 120.247 120.200 -0.222 0.000 2.204 223 E HA -0.117 4.234 4.350 0.001 0.000 0.194 223 E C 1.890 178.502 176.600 0.019 0.000 0.989 223 E CA 0.357 56.719 56.400 -0.064 0.000 0.824 223 E CB 0.139 29.891 29.700 0.086 0.000 0.756 223 E HN 0.272 nan 8.360 nan 0.000 0.477 224 R N 0.167 120.682 120.500 0.025 0.000 2.113 224 R HA -0.182 4.159 4.340 0.001 0.000 0.244 224 R C 2.734 179.066 176.300 0.054 0.000 1.142 224 R CA 2.036 58.207 56.100 0.119 0.000 0.953 224 R CB -0.959 29.390 30.300 0.081 0.000 0.860 224 R HN 0.318 nan 8.270 nan 0.000 0.438 225 T N -1.631 112.850 114.554 -0.122 0.000 2.721 225 T HA -0.248 4.103 4.350 0.001 0.000 0.268 225 T C 1.462 176.096 174.700 -0.110 0.000 1.038 225 T CA 1.935 63.946 62.100 -0.148 0.000 1.145 225 T CB -0.744 67.971 68.868 -0.255 0.000 0.858 225 T HN 0.534 nan 8.240 nan 0.000 0.459 226 H N -0.165 118.863 119.070 -0.069 0.000 2.567 226 H HA 0.229 4.786 4.556 0.001 0.000 0.276 226 H C -0.205 174.822 175.328 -0.501 0.000 1.016 226 H CA 0.257 56.117 56.048 -0.313 0.000 1.186 226 H CB -0.203 29.277 29.762 -0.470 0.000 1.351 226 H HN 0.478 nan 8.280 nan 0.000 0.605 227 Y N -1.045 119.318 120.300 0.106 0.000 2.576 227 Y HA 0.131 4.682 4.550 0.001 0.000 0.346 227 Y C 0.617 176.549 175.900 0.054 0.000 1.018 227 Y CA -1.230 56.921 58.100 0.086 0.000 1.050 227 Y CB 1.535 40.038 38.460 0.072 0.000 1.280 227 Y HN -0.079 nan 8.280 nan 0.000 0.474 228 D N -0.405 120.147 120.400 0.254 0.000 2.213 228 D HA -0.056 4.585 4.640 0.001 0.000 0.205 228 D C -0.145 176.264 176.300 0.183 0.000 0.961 228 D CA 1.590 55.706 54.000 0.192 0.000 0.853 228 D CB 0.402 41.332 40.800 0.217 0.000 0.967 228 D HN 0.521 nan 8.370 nan 0.000 0.496 229 H N -1.236 117.815 119.070 -0.032 0.000 3.079 229 H HA 0.353 4.910 4.556 0.001 0.000 0.356 229 H C -1.685 173.376 175.328 -0.446 0.000 1.221 229 H CA -0.581 55.283 56.048 -0.307 0.000 1.185 229 H CB 1.712 31.133 29.762 -0.569 0.000 1.882 229 H HN -0.350 nan 8.280 nan 0.000 0.543 230 V N 4.544 123.882 119.914 -0.959 0.000 2.540 230 V HA 0.376 4.497 4.120 0.001 0.000 0.302 230 V C -0.830 174.680 176.094 -0.973 0.000 1.035 230 V CA -0.563 61.302 62.300 -0.725 0.000 0.873 230 V CB 1.208 32.740 31.823 -0.484 0.000 0.992 230 V HN 0.562 nan 8.190 nan 0.000 0.428 231 F N 4.152 123.906 119.950 -0.327 0.000 2.411 231 F HA 0.518 5.046 4.527 0.001 0.000 0.352 231 F C -0.471 175.156 175.800 -0.289 0.000 1.123 231 F CA -0.497 57.331 58.000 -0.285 0.000 1.044 231 F CB 1.279 40.158 39.000 -0.201 0.000 1.135 231 F HN 0.461 nan 8.300 nan 0.000 0.461 232 Y N 2.353 122.444 120.300 -0.348 0.000 2.326 232 Y HA 0.313 4.863 4.550 0.001 0.000 0.331 232 Y C 0.574 176.395 175.900 -0.132 0.000 0.962 232 Y CA -0.570 57.307 58.100 -0.372 0.000 1.167 232 Y CB 1.669 39.696 38.460 -0.722 0.000 1.148 232 Y HN 0.597 nan 8.280 nan 0.000 0.463 233 S N 2.395 117.888 115.700 -0.345 0.000 2.593 233 S HA 0.368 4.839 4.470 0.001 0.000 0.236 233 S C 0.702 175.137 174.600 -0.275 0.000 0.991 233 S CA -0.003 58.087 58.200 -0.183 0.000 0.963 233 S CB -0.119 62.995 63.200 -0.143 0.000 0.865 233 S HN 0.787 nan 8.310 nan 0.000 0.488 234 G N 1.994 110.406 108.800 -0.647 0.000 2.621 234 G HA2 0.529 4.490 3.960 0.001 0.000 0.271 234 G HA3 0.529 4.490 3.960 0.001 0.000 0.271 234 G C -3.095 171.839 174.900 0.057 0.000 1.236 234 G CA -1.799 43.059 45.100 -0.402 0.000 0.958 234 G HN 0.260 nan 8.290 nan 0.000 0.512 235 P HA 0.094 nan 4.420 nan 0.000 0.271 235 P C 0.931 178.309 177.300 0.131 0.000 1.226 235 P CA -0.587 62.578 63.100 0.109 0.000 0.765 235 P CB 1.262 32.990 31.700 0.048 0.000 0.835 236 L N 4.348 125.600 121.223 0.049 0.000 2.043 236 L HA -0.227 4.114 4.340 0.001 0.000 0.212 236 L C 1.642 178.325 176.870 -0.312 0.000 1.075 236 L CA 2.257 56.999 54.840 -0.164 0.000 0.752 236 L CB -0.996 40.941 42.059 -0.204 0.000 0.891 236 L HN 0.357 nan 8.230 nan 0.000 0.432 237 D N -0.540 119.568 120.400 -0.487 0.000 2.144 237 D HA -0.154 4.487 4.640 0.001 0.000 0.200 237 D C 1.988 177.827 176.300 -0.768 0.000 0.978 237 D CA 1.297 54.733 54.000 -0.941 0.000 0.833 237 D CB -0.692 39.657 40.800 -0.753 0.000 0.961 237 D HN 0.406 nan 8.370 nan 0.000 0.470 238 A N 0.260 122.607 122.820 -0.789 0.000 1.933 238 A HA -0.071 4.250 4.320 0.001 0.000 0.218 238 A C 2.095 179.412 177.584 -0.446 0.000 1.175 238 A CA 1.144 52.570 52.037 -1.018 0.000 0.628 238 A CB -1.301 17.416 19.000 -0.473 0.000 0.814 238 A HN 0.286 nan 8.150 nan 0.000 0.444 239 F N -0.792 118.899 119.950 -0.432 0.000 2.161 239 F HA -0.162 4.365 4.527 0.001 0.000 0.300 239 F C 1.251 176.694 175.800 -0.594 0.000 1.089 239 F CA 1.317 58.988 58.000 -0.547 0.000 1.282 239 F CB -0.123 38.380 39.000 -0.828 0.000 1.010 239 F HN 0.292 nan 8.300 nan 0.000 0.485 240 Y N 0.454 120.701 120.300 -0.089 0.000 2.718 240 Y HA 0.312 4.863 4.550 0.001 0.000 0.322 240 Y C 1.458 177.279 175.900 -0.132 0.000 1.122 240 Y CA 0.016 58.083 58.100 -0.056 0.000 1.348 240 Y CB 0.102 38.678 38.460 0.194 0.000 1.174 240 Y HN 0.203 nan 8.280 nan 0.000 0.523 241 G N -0.630 108.075 108.800 -0.157 0.000 2.168 241 G HA2 -0.413 3.548 3.960 0.001 0.000 0.257 241 G HA3 -0.413 3.548 3.960 0.001 0.000 0.257 241 G C 0.063 175.010 174.900 0.077 0.000 0.997 241 G CA 0.352 45.411 45.100 -0.069 0.000 0.708 241 G HN 0.599 nan 8.290 nan 0.000 0.520 242 Y N -1.783 118.566 120.300 0.083 0.000 3.491 242 Y HA -0.338 4.213 4.550 0.001 0.000 0.215 242 Y C 2.014 178.003 175.900 0.148 0.000 1.219 242 Y CA 1.935 60.116 58.100 0.134 0.000 1.485 242 Y CB -2.239 36.267 38.460 0.076 0.000 1.450 242 Y HN 0.811 nan 8.280 nan 0.000 0.603 243 Q N -1.244 118.645 119.800 0.147 0.000 2.369 243 Q HA -0.114 4.226 4.340 0.001 0.000 0.206 243 Q C 0.925 176.834 176.000 -0.151 0.000 0.963 243 Q CA 1.814 57.551 55.803 -0.111 0.000 0.894 243 Q CB -0.293 28.247 28.738 -0.331 0.000 0.965 243 Q HN 0.802 nan 8.270 nan 0.000 0.475 244 Y N 0.413 120.798 120.300 0.141 0.000 2.467 244 Y HA 0.439 4.990 4.550 0.001 0.000 0.250 244 Y C 0.874 176.835 175.900 0.102 0.000 1.155 244 Y CA -0.271 57.813 58.100 -0.026 0.000 1.249 244 Y CB 1.362 39.585 38.460 -0.395 0.000 1.146 244 Y HN 0.288 nan 8.280 nan 0.000 0.524 245 G N 1.188 110.192 108.800 0.341 0.000 2.459 245 G HA2 -0.061 3.900 3.960 0.001 0.000 0.685 245 G HA3 -0.061 3.900 3.960 0.001 0.000 0.685 245 G C -1.312 173.803 174.900 0.359 0.000 1.303 245 G CA -1.351 43.917 45.100 0.279 0.000 0.907 245 G HN 0.092 nan 8.290 nan 0.000 0.632 246 R N -0.043 120.601 120.500 0.240 0.000 2.349 246 R HA 0.513 4.854 4.340 0.001 0.000 0.299 246 R C 0.476 176.903 176.300 0.211 0.000 1.027 246 R CA -0.770 55.480 56.100 0.251 0.000 0.958 246 R CB 1.241 31.588 30.300 0.078 0.000 1.047 246 R HN 0.467 nan 8.270 nan 0.000 0.468 247 L N 1.708 123.040 121.223 0.182 0.000 2.525 247 L HA 0.034 4.374 4.340 0.001 0.000 0.278 247 L C 1.299 178.322 176.870 0.255 0.000 1.218 247 L CA 0.194 55.062 54.840 0.047 0.000 0.878 247 L CB 0.134 42.052 42.059 -0.235 0.000 1.127 247 L HN 0.749 nan 8.230 nan 0.000 0.492 248 G N 2.724 111.648 108.800 0.206 0.000 2.343 248 G HA2 0.256 4.216 3.960 0.001 0.000 0.254 248 G HA3 0.256 4.216 3.960 0.001 0.000 0.254 248 G C -1.034 174.050 174.900 0.306 0.000 1.277 248 G CA 0.022 45.288 45.100 0.276 0.000 0.909 248 G HN 0.397 nan 8.290 nan 0.000 0.502 249 Y N 0.561 121.028 120.300 0.278 0.000 2.634 249 Y HA 0.545 5.096 4.550 0.001 0.000 0.340 249 Y C 0.621 176.675 175.900 0.256 0.000 1.058 249 Y CA -1.023 57.255 58.100 0.296 0.000 1.081 249 Y CB 1.932 40.545 38.460 0.256 0.000 1.295 249 Y HN 0.332 nan 8.280 nan 0.000 0.487 250 R N 0.609 121.403 120.500 0.490 0.000 2.474 250 R HA 0.463 4.804 4.340 0.001 0.000 0.295 250 R C -0.489 176.054 176.300 0.406 0.000 0.980 250 R CA -0.496 55.815 56.100 0.351 0.000 0.934 250 R CB 1.997 32.435 30.300 0.230 0.000 1.101 250 R HN 0.687 nan 8.270 nan 0.000 0.469 251 T N 1.499 116.223 114.554 0.284 0.000 2.937 251 T HA 0.668 5.018 4.350 0.001 0.000 0.283 251 T C -0.690 174.072 174.700 0.103 0.000 1.012 251 T CA -0.588 61.706 62.100 0.323 0.000 0.997 251 T CB 0.834 69.848 68.868 0.244 0.000 1.136 251 T HN 0.286 nan 8.240 nan 0.000 0.551 252 L N 2.346 123.510 121.223 -0.098 0.000 2.408 252 L HA 0.492 4.833 4.340 0.001 0.000 0.268 252 L C -1.074 175.524 176.870 -0.452 0.000 0.986 252 L CA -1.051 53.487 54.840 -0.503 0.000 0.820 252 L CB 2.241 43.615 42.059 -1.141 0.000 1.303 252 L HN 0.605 nan 8.230 nan 0.000 0.411 253 D N 3.009 123.220 120.400 -0.316 0.000 2.280 253 D HA 0.362 5.003 4.640 0.001 0.000 0.236 253 D C -0.846 175.355 176.300 -0.165 0.000 1.082 253 D CA 0.097 54.008 54.000 -0.149 0.000 0.834 253 D CB 1.436 42.238 40.800 0.003 0.000 1.100 253 D HN 0.112 nan 8.370 nan 0.000 0.486 254 F N 1.632 121.668 119.950 0.143 0.000 2.334 254 F HA 0.226 4.754 4.527 0.001 0.000 0.367 254 F C 1.156 177.142 175.800 0.310 0.000 1.115 254 F CA -0.762 57.343 58.000 0.175 0.000 1.116 254 F CB 1.270 40.236 39.000 -0.056 0.000 1.230 254 F HN -0.131 nan 8.300 nan 0.000 0.484 255 K N 5.172 125.889 120.400 0.528 0.000 2.268 255 K HA 0.190 4.511 4.320 0.001 0.000 0.276 255 K C -0.216 176.601 176.600 0.362 0.000 1.080 255 K CA -0.565 55.959 56.287 0.396 0.000 0.910 255 K CB 0.656 33.369 32.500 0.354 0.000 1.163 255 K HN 0.549 nan 8.250 nan 0.000 0.465 256 K N 4.401 124.943 120.400 0.237 0.000 2.270 256 K HA 0.202 4.523 4.320 0.001 0.000 0.276 256 K C -0.810 175.782 176.600 -0.013 0.000 1.023 256 K CA -0.235 55.948 56.287 -0.173 0.000 0.955 256 K CB 0.406 32.838 32.500 -0.113 0.000 0.975 256 K HN 0.453 nan 8.250 nan 0.000 0.471 257 F N 1.291 121.004 119.950 -0.395 0.000 2.686 257 F HA 0.555 5.083 4.527 0.001 0.000 0.311 257 F C -1.415 174.222 175.800 -0.272 0.000 1.128 257 F CA -1.284 56.556 58.000 -0.268 0.000 0.946 257 F CB 0.933 39.798 39.000 -0.225 0.000 1.336 257 F HN 0.178 nan 8.300 nan 0.000 0.457 258 I N 2.347 122.910 120.570 -0.011 0.000 2.465 258 I HA 0.396 4.567 4.170 0.001 0.000 0.291 258 I C -1.682 174.513 176.117 0.131 0.000 1.014 258 I CA -0.929 60.336 61.300 -0.059 0.000 1.093 258 I CB 2.138 40.103 38.000 -0.057 0.000 1.267 258 I HN 0.725 nan 8.210 nan 0.000 0.431 259 Y N 5.152 125.434 120.300 -0.030 0.000 2.425 259 Y HA 0.366 4.917 4.550 0.001 0.000 0.344 259 Y C -0.542 175.395 175.900 0.061 0.000 0.969 259 Y CA -0.749 57.404 58.100 0.088 0.000 1.052 259 Y CB 1.686 40.275 38.460 0.216 0.000 1.215 259 Y HN 0.399 nan 8.280 nan 0.000 0.451 260 Q N 4.855 124.355 119.800 -0.501 0.000 2.472 260 Q HA 0.505 4.846 4.340 0.001 0.000 0.227 260 Q C 0.123 175.928 176.000 -0.324 0.000 1.156 260 Q CA 0.443 56.057 55.803 -0.316 0.000 0.924 260 Q CB 0.580 29.170 28.738 -0.248 0.000 1.354 260 Q HN 1.022 nan 8.270 nan 0.000 0.525 261 G N 2.145 110.954 108.800 0.015 0.000 2.260 261 G HA2 -0.082 3.879 3.960 0.001 0.000 0.250 261 G HA3 -0.082 3.879 3.960 0.001 0.000 0.250 261 G C -1.669 173.459 174.900 0.380 0.000 1.340 261 G CA -0.914 44.313 45.100 0.210 0.000 1.056 261 G HN 0.367 nan 8.290 nan 0.000 0.471 262 D N 0.060 120.697 120.400 0.395 0.000 2.392 262 D HA 0.478 5.119 4.640 0.001 0.000 0.228 262 D C 0.326 176.776 176.300 0.250 0.000 1.074 262 D CA -0.381 53.821 54.000 0.337 0.000 0.838 262 D CB 1.501 42.473 40.800 0.287 0.000 1.067 262 D HN 0.425 nan 8.370 nan 0.000 0.511 263 Y N 2.801 123.133 120.300 0.053 0.000 2.243 263 Y HA -0.143 4.408 4.550 0.002 0.000 0.293 263 Y C 1.879 177.688 175.900 -0.152 0.000 1.124 263 Y CA 1.756 59.676 58.100 -0.300 0.000 1.159 263 Y CB 0.593 38.903 38.460 -0.250 0.000 1.008 263 Y HN 0.429 nan 8.280 nan 0.000 0.527 264 Q N -2.594 117.196 119.800 -0.017 0.000 2.254 264 Q HA 0.320 4.660 4.340 0.001 0.000 0.259 264 Q C 1.311 177.224 176.000 -0.144 0.000 0.815 264 Q CA 0.556 56.291 55.803 -0.113 0.000 0.961 264 Q CB 0.904 29.675 28.738 0.055 0.000 1.140 264 Q HN 0.308 nan 8.270 nan 0.000 0.502 265 G N 1.334 110.035 108.800 -0.165 0.000 2.141 265 G HA2 -0.279 3.682 3.960 0.001 0.000 0.242 265 G HA3 -0.279 3.682 3.960 0.001 0.000 0.242 265 G C 0.077 174.424 174.900 -0.922 0.000 0.982 265 G CA 0.053 44.922 45.100 -0.384 0.000 0.662 265 G HN 0.910 nan 8.290 nan 0.000 0.527 266 C N -3.503 115.213 119.300 -0.973 0.000 3.311 266 C HA 0.889 5.350 4.460 0.001 0.000 0.325 266 C C 1.677 176.372 174.990 -0.492 0.000 1.352 266 C CA -0.141 58.383 59.018 -0.823 0.000 1.308 266 C CB 1.275 28.783 27.740 -0.387 0.000 1.619 266 C HN 1.600 nan 8.230 nan 0.000 0.469 267 A N 0.641 123.260 122.820 -0.334 0.000 1.898 267 A HA 0.372 4.692 4.320 0.001 0.000 0.216 267 A C 0.728 178.197 177.584 -0.192 0.000 1.181 267 A CA 1.897 53.678 52.037 -0.427 0.000 0.620 267 A CB -0.415 18.037 19.000 -0.913 0.000 0.819 267 A HN 1.449 nan 8.150 nan 0.000 0.442 268 V N -0.478 119.389 119.914 -0.078 0.000 2.623 268 V HA 0.503 4.623 4.120 0.001 0.000 0.304 268 V C -0.892 175.214 176.094 0.020 0.000 1.054 268 V CA -0.326 62.010 62.300 0.059 0.000 0.882 268 V CB 1.488 33.357 31.823 0.077 0.000 1.002 268 V HN 0.473 nan 8.190 nan 0.000 0.424 269 M N 5.078 124.736 119.600 0.097 0.000 2.046 269 M HA 0.594 5.075 4.480 0.001 0.000 0.309 269 M C -0.723 175.628 176.300 0.085 0.000 0.935 269 M CA -0.405 54.913 55.300 0.031 0.000 0.915 269 M CB 0.902 33.531 32.600 0.049 0.000 1.474 269 M HN 0.563 nan 8.290 nan 0.000 0.415 270 N N 3.624 122.328 118.700 0.007 0.000 2.520 270 N HA 0.205 4.945 4.740 0.001 0.000 0.273 270 N C -1.674 173.801 175.510 -0.059 0.000 1.155 270 N CA 0.340 53.455 53.050 0.108 0.000 0.967 270 N CB 0.309 38.793 38.487 -0.004 0.000 1.092 270 N HN 0.550 nan 8.380 nan 0.000 0.457 271 Y N 0.494 120.931 120.300 0.227 0.000 2.478 271 Y HA 0.229 4.780 4.550 0.002 0.000 0.329 271 Y C 0.633 176.623 175.900 0.151 0.000 0.967 271 Y CA -0.731 57.451 58.100 0.136 0.000 1.255 271 Y CB 0.808 39.290 38.460 0.036 0.000 1.103 271 Y HN 0.597 nan 8.280 nan 0.000 0.497 272 C N 0.254 119.665 119.300 0.184 0.000 2.594 272 C HA 0.036 4.497 4.460 0.001 0.000 0.265 272 C C 1.438 176.470 174.990 0.070 0.000 1.351 272 C CA 0.032 59.144 59.018 0.156 0.000 1.744 272 C CB -0.660 27.093 27.740 0.020 0.000 1.890 272 C HN 0.765 nan 8.230 nan 0.000 0.551 273 S N 0.478 116.207 115.700 0.049 0.000 2.548 273 S HA 0.187 4.658 4.470 0.001 0.000 0.277 273 S C 0.915 175.499 174.600 -0.025 0.000 1.315 273 S CA -0.160 58.038 58.200 -0.003 0.000 1.050 273 S CB 1.103 64.305 63.200 0.002 0.000 0.918 273 S HN 0.260 nan 8.310 nan 0.000 0.497 274 V N 3.791 123.681 119.914 -0.041 0.000 3.141 274 V HA -0.009 4.111 4.120 0.001 0.000 0.265 274 V C 1.536 177.593 176.094 -0.062 0.000 1.126 274 V CA 2.216 64.484 62.300 -0.053 0.000 1.141 274 V CB -0.455 31.341 31.823 -0.046 0.000 0.743 274 V HN 0.999 nan 8.190 nan 0.000 0.492 275 D N -0.961 119.404 120.400 -0.059 0.000 2.350 275 D HA 0.039 4.680 4.640 0.001 0.000 0.213 275 D C 0.498 176.738 176.300 -0.100 0.000 1.031 275 D CA 0.297 54.261 54.000 -0.060 0.000 0.861 275 D CB 0.339 41.115 40.800 -0.039 0.000 0.926 275 D HN 0.329 nan 8.370 nan 0.000 0.520 276 V N 2.143 121.968 119.914 -0.148 0.000 2.432 276 V HA 0.228 4.349 4.120 0.001 0.000 0.275 276 V C -1.283 174.584 176.094 -0.377 0.000 1.043 276 V CA -1.107 60.996 62.300 -0.330 0.000 0.925 276 V CB 1.623 33.203 31.823 -0.404 0.000 0.985 276 V HN 0.063 nan 8.190 nan 0.000 0.466 277 P HA -0.002 nan 4.420 nan 0.000 0.221 277 P C -0.008 177.212 177.300 -0.132 0.000 1.155 277 P CA 0.711 63.752 63.100 -0.097 0.000 0.812 277 P CB 0.042 31.837 31.700 0.159 0.000 0.801 278 Y N -2.664 117.442 120.300 -0.324 0.000 2.304 278 Y HA 0.493 5.044 4.550 0.001 0.000 0.327 278 Y C 1.891 177.602 175.900 -0.315 0.000 1.209 278 Y CA -0.713 56.979 58.100 -0.679 0.000 1.299 278 Y CB -0.638 37.256 38.460 -0.943 0.000 1.249 278 Y HN -0.371 nan 8.280 nan 0.000 0.519 279 T N 1.537 116.010 114.554 -0.135 0.000 2.851 279 T HA 0.139 4.489 4.350 0.001 0.000 0.262 279 T C 0.309 175.132 174.700 0.206 0.000 1.043 279 T CA 0.939 62.958 62.100 -0.134 0.000 1.140 279 T CB -0.059 68.635 68.868 -0.290 0.000 0.872 279 T HN 0.728 nan 8.240 nan 0.000 0.446 280 R N -0.781 119.891 120.500 0.287 0.000 2.781 280 R HA 0.636 4.977 4.340 0.001 0.000 0.269 280 R C -1.522 175.021 176.300 0.405 0.000 1.025 280 R CA -0.836 55.539 56.100 0.458 0.000 0.914 280 R CB 1.553 32.069 30.300 0.361 0.000 1.236 280 R HN 0.083 nan 8.270 nan 0.000 0.465 281 I N 1.166 122.015 120.570 0.466 0.000 2.433 281 I HA 0.328 4.499 4.170 0.001 0.000 0.292 281 I C -0.164 176.154 176.117 0.334 0.000 1.001 281 I CA -0.700 60.800 61.300 0.334 0.000 1.119 281 I CB 2.317 40.531 38.000 0.357 0.000 1.289 281 I HN 0.667 nan 8.210 nan 0.000 0.438 282 T N 1.423 116.189 114.554 0.352 0.000 2.823 282 T HA 0.464 4.814 4.350 0.001 0.000 0.279 282 T C -0.606 174.341 174.700 0.412 0.000 0.998 282 T CA -0.766 61.586 62.100 0.420 0.000 0.994 282 T CB 1.966 71.188 68.868 0.589 0.000 0.960 282 T HN 0.647 nan 8.240 nan 0.000 0.448 283 E N 1.611 122.007 120.200 0.328 0.000 2.149 283 E HA 0.232 4.583 4.350 0.001 0.000 0.255 283 E C 0.438 177.243 176.600 0.342 0.000 0.888 283 E CA -0.695 55.870 56.400 0.276 0.000 0.742 283 E CB 0.530 30.392 29.700 0.270 0.000 1.164 283 E HN 0.851 nan 8.360 nan 0.000 0.422 284 H N 4.014 123.202 119.070 0.197 0.000 2.462 284 H HA -0.101 4.456 4.556 0.001 0.000 0.292 284 H C 1.859 177.302 175.328 0.192 0.000 1.049 284 H CA 1.253 57.532 56.048 0.385 0.000 1.334 284 H CB 0.485 30.449 29.762 0.337 0.000 1.404 284 H HN 0.484 nan 8.280 nan 0.000 0.544 285 K N 0.930 121.394 120.400 0.106 0.000 2.152 285 K HA -0.201 4.120 4.320 0.001 0.000 0.206 285 K C 1.197 177.687 176.600 -0.184 0.000 1.048 285 K CA 1.594 57.826 56.287 -0.092 0.000 0.933 285 K CB -0.502 31.893 32.500 -0.174 0.000 0.721 285 K HN 0.319 nan 8.250 nan 0.000 0.447 286 Y N 0.276 120.530 120.300 -0.077 0.000 2.497 286 Y HA -0.029 4.522 4.550 0.002 0.000 0.292 286 Y C 1.480 177.282 175.900 -0.163 0.000 1.137 286 Y CA 0.762 58.779 58.100 -0.137 0.000 1.285 286 Y CB -0.195 38.159 38.460 -0.177 0.000 0.991 286 Y HN -0.014 nan 8.280 nan 0.000 0.556 287 F N -1.424 118.593 119.950 0.113 0.000 2.502 287 F HA -0.070 4.458 4.527 0.002 0.000 0.298 287 F C 1.122 176.770 175.800 -0.253 0.000 1.111 287 F CA 0.581 58.516 58.000 -0.107 0.000 1.445 287 F CB 0.028 38.974 39.000 -0.091 0.000 1.081 287 F HN -0.265 nan 8.300 nan 0.000 0.558 288 S N 0.994 116.545 115.700 -0.249 0.000 2.257 288 S HA 0.176 4.647 4.470 0.001 0.000 0.191 288 S C -1.741 172.346 174.600 -0.855 0.000 1.386 288 S CA -0.992 56.605 58.200 -1.004 0.000 1.233 288 S CB 0.234 62.872 63.200 -0.937 0.000 1.138 288 S HN -0.029 nan 8.310 nan 0.000 0.483 289 P HA -0.111 nan 4.420 nan 0.000 0.219 289 P C 1.208 178.494 177.300 -0.023 0.000 1.146 289 P CA 0.937 64.013 63.100 -0.040 0.000 0.808 289 P CB -0.249 31.589 31.700 0.230 0.000 0.779 290 W N 0.680 122.038 121.300 0.096 0.000 2.699 290 W HA 0.149 4.810 4.660 0.001 0.000 0.249 290 W C 0.266 176.794 176.519 0.014 0.000 1.280 290 W CA -0.204 57.175 57.345 0.056 0.000 1.345 290 W CB -1.095 28.402 29.460 0.061 0.000 1.128 290 W HN -0.082 nan 8.180 nan 0.000 0.642 291 E N 0.980 120.920 120.200 -0.434 0.000 2.227 291 E HA 0.366 4.717 4.350 0.001 0.000 0.268 291 E C -0.940 175.480 176.600 -0.300 0.000 0.990 291 E CA -0.996 55.224 56.400 -0.299 0.000 0.856 291 E CB 1.218 30.731 29.700 -0.311 0.000 1.159 291 E HN -0.126 nan 8.360 nan 0.000 0.401 292 Q N 1.054 120.610 119.800 -0.407 0.000 2.340 292 Q HA 0.353 4.694 4.340 0.001 0.000 0.268 292 Q C -1.304 174.333 176.000 -0.605 0.000 1.031 292 Q CA -0.387 55.205 55.803 -0.352 0.000 0.804 292 Q CB 1.457 30.077 28.738 -0.196 0.000 1.286 292 Q HN 0.401 nan 8.270 nan 0.000 0.448 293 H N 0.992 119.993 119.070 -0.115 0.000 2.851 293 H HA 0.250 4.806 4.556 0.001 0.000 0.372 293 H C -0.459 174.828 175.328 -0.070 0.000 1.158 293 H CA -0.593 55.400 56.048 -0.091 0.000 1.159 293 H CB 2.152 31.849 29.762 -0.108 0.000 1.757 293 H HN 0.611 nan 8.280 nan 0.000 0.546 294 D N 1.545 121.987 120.400 0.070 0.000 2.290 294 D HA 0.049 4.690 4.640 0.001 0.000 0.224 294 D C 1.364 177.683 176.300 0.031 0.000 0.967 294 D CA 0.615 54.633 54.000 0.029 0.000 0.893 294 D CB 0.099 40.903 40.800 0.007 0.000 1.037 294 D HN 0.635 nan 8.370 nan 0.000 0.477 295 G N -0.374 108.439 108.800 0.022 0.000 2.572 295 G HA2 0.394 4.355 3.960 0.001 0.000 0.261 295 G HA3 0.394 4.355 3.960 0.001 0.000 0.261 295 G C -0.532 174.367 174.900 -0.001 0.000 1.197 295 G CA -0.082 45.019 45.100 0.000 0.000 0.870 295 G HN 0.083 nan 8.290 nan 0.000 0.548 296 S N -0.932 114.765 115.700 -0.005 0.000 2.614 296 S HA 0.447 4.918 4.470 0.001 0.000 0.288 296 S C -0.478 174.021 174.600 -0.169 0.000 1.137 296 S CA -0.576 57.597 58.200 -0.044 0.000 0.992 296 S CB 1.418 64.662 63.200 0.074 0.000 1.026 296 S HN 0.504 nan 8.310 nan 0.000 0.486 297 V N 4.410 124.177 119.914 -0.245 0.000 2.498 297 V HA 0.455 4.576 4.120 0.001 0.000 0.279 297 V C 0.080 175.827 176.094 -0.578 0.000 1.048 297 V CA -0.392 61.644 62.300 -0.439 0.000 0.967 297 V CB 0.550 32.138 31.823 -0.392 0.000 0.988 297 V HN 0.995 nan 8.190 nan 0.000 0.473 298 C N 4.260 122.949 119.300 -1.020 0.000 2.707 298 C HA 0.728 5.189 4.460 0.001 0.000 0.313 298 C C -0.837 173.442 174.990 -1.185 0.000 1.209 298 C CA -1.105 57.278 59.018 -1.058 0.000 1.635 298 C CB 1.571 28.365 27.740 -1.577 0.000 2.206 298 C HN 0.790 nan 8.230 nan 0.000 0.485 299 Y N 0.788 120.932 120.300 -0.261 0.000 2.338 299 Y HA 0.423 4.973 4.550 0.001 0.000 0.333 299 Y C 0.307 176.281 175.900 0.124 0.000 0.968 299 Y CA -0.560 57.542 58.100 0.003 0.000 1.123 299 Y CB 1.106 39.628 38.460 0.104 0.000 1.165 299 Y HN 0.478 nan 8.280 nan 0.000 0.452 300 K N 2.576 123.135 120.400 0.265 0.000 2.249 300 K HA 0.230 4.551 4.320 0.001 0.000 0.280 300 K C -0.450 176.184 176.600 0.057 0.000 1.033 300 K CA -0.543 55.715 56.287 -0.048 0.000 0.946 300 K CB 1.129 33.412 32.500 -0.361 0.000 1.005 300 K HN 0.640 nan 8.250 nan 0.000 0.469 301 E N 3.387 123.511 120.200 -0.127 0.000 2.185 301 E HA 0.198 4.549 4.350 0.001 0.000 0.261 301 E C -1.536 174.892 176.600 -0.287 0.000 0.879 301 E CA -0.699 55.667 56.400 -0.056 0.000 0.756 301 E CB 0.722 30.497 29.700 0.125 0.000 1.152 301 E HN 0.386 nan 8.360 nan 0.000 0.416 302 Y N 1.686 121.934 120.300 -0.086 0.000 2.393 302 Y HA 0.348 4.899 4.550 0.002 0.000 0.341 302 Y C 0.301 176.103 175.900 -0.164 0.000 0.988 302 Y CA -0.937 57.114 58.100 -0.081 0.000 1.078 302 Y CB 2.198 40.638 38.460 -0.034 0.000 1.203 302 Y HN 0.375 nan 8.280 nan 0.000 0.453 303 S N 4.994 120.681 115.700 -0.022 0.000 2.451 303 S HA 0.835 5.306 4.470 0.001 0.000 0.301 303 S C -0.629 173.952 174.600 -0.031 0.000 1.116 303 S CA -0.663 57.485 58.200 -0.087 0.000 1.093 303 S CB 0.342 63.410 63.200 -0.220 0.000 1.017 303 S HN 0.867 nan 8.310 nan 0.000 0.482 304 R N 2.126 122.625 120.500 -0.002 0.000 2.752 304 R HA 0.717 5.058 4.340 0.001 0.000 0.271 304 R C -0.865 175.472 176.300 0.062 0.000 1.026 304 R CA -1.057 55.057 56.100 0.024 0.000 0.901 304 R CB 0.633 30.949 30.300 0.027 0.000 1.243 304 R HN 0.625 nan 8.270 nan 0.000 0.463 305 A N 0.956 123.820 122.820 0.074 0.000 2.567 305 A HA 0.124 4.445 4.320 0.001 0.000 0.240 305 A C 0.286 177.944 177.584 0.123 0.000 1.053 305 A CA -0.116 51.987 52.037 0.110 0.000 0.755 305 A CB -0.188 18.869 19.000 0.093 0.000 0.978 305 A HN 0.715 nan 8.150 nan 0.000 0.507 306 C N 3.997 123.403 119.300 0.176 0.000 2.624 306 C HA 0.345 4.806 4.460 0.001 0.000 0.397 306 C C 0.738 175.798 174.990 0.117 0.000 1.331 306 C CA -0.338 58.780 59.018 0.167 0.000 1.716 306 C CB -1.701 26.179 27.740 0.233 0.000 2.452 306 C HN 0.921 nan 8.230 nan 0.000 0.586 307 E N 2.395 122.639 120.200 0.074 0.000 2.961 307 E HA 0.138 4.488 4.350 0.001 0.000 0.254 307 E C 0.890 177.492 176.600 0.002 0.000 1.192 307 E CA -0.528 55.894 56.400 0.038 0.000 1.069 307 E CB 0.512 30.229 29.700 0.028 0.000 1.338 307 E HN 0.801 nan 8.360 nan 0.000 0.596 308 E N 0.453 120.636 120.200 -0.027 0.000 2.051 308 E HA -0.197 4.154 4.350 0.001 0.000 0.192 308 E C 0.981 177.544 176.600 -0.062 0.000 0.991 308 E CA 1.184 57.538 56.400 -0.078 0.000 0.799 308 E CB 0.098 29.748 29.700 -0.083 0.000 0.748 308 E HN 0.310 nan 8.360 nan 0.000 0.449 309 N N 1.232 119.916 118.700 -0.027 0.000 2.336 309 N HA 0.004 4.745 4.740 0.001 0.000 0.189 309 N C -0.550 174.964 175.510 0.007 0.000 1.113 309 N CA 0.257 53.300 53.050 -0.012 0.000 0.858 309 N CB 0.231 38.717 38.487 -0.002 0.000 0.970 309 N HN 0.158 nan 8.380 nan 0.000 0.471 310 D N 0.863 121.272 120.400 0.016 0.000 2.344 310 D HA 0.219 4.859 4.640 0.001 0.000 0.244 310 D C 0.770 177.076 176.300 0.009 0.000 1.134 310 D CA -0.163 53.865 54.000 0.047 0.000 0.930 310 D CB 1.668 42.513 40.800 0.076 0.000 1.175 310 D HN -0.024 nan 8.370 nan 0.000 0.437 311 I N 2.721 123.306 120.570 0.025 0.000 2.416 311 I HA 0.127 4.298 4.170 0.001 0.000 0.288 311 I C -1.963 174.007 176.117 -0.245 0.000 1.051 311 I CA -1.700 59.512 61.300 -0.147 0.000 1.375 311 I CB 0.993 38.886 38.000 -0.178 0.000 1.407 311 I HN -0.008 nan 8.210 nan 0.000 0.516 312 P HA 0.097 nan 4.420 nan 0.000 0.276 312 P C -1.013 175.976 177.300 -0.518 0.000 1.235 312 P CA 0.307 63.097 63.100 -0.517 0.000 0.772 312 P CB 0.966 31.976 31.700 -1.149 0.000 0.871 313 Y N 1.623 121.950 120.300 0.045 0.000 2.891 313 Y HA 0.210 4.761 4.550 0.002 0.000 0.228 313 Y C 0.669 176.633 175.900 0.107 0.000 1.000 313 Y CA 0.513 58.611 58.100 -0.003 0.000 1.491 313 Y CB -0.257 38.153 38.460 -0.084 0.000 1.394 313 Y HN 0.164 nan 8.280 nan 0.000 0.477 314 Y N 3.246 123.914 120.300 0.614 0.000 2.341 314 Y HA 0.347 4.898 4.550 0.001 0.000 0.340 314 Y C -2.394 173.676 175.900 0.283 0.000 0.997 314 Y CA -3.375 55.003 58.100 0.463 0.000 1.149 314 Y CB 0.262 38.868 38.460 0.244 0.000 1.171 314 Y HN -0.069 nan 8.280 nan 0.000 0.494 315 P HA 0.135 nan 4.420 nan 0.000 0.275 315 P C 0.396 177.657 177.300 -0.065 0.000 1.227 315 P CA 0.094 62.830 63.100 -0.606 0.000 0.781 315 P CB 1.547 32.672 31.700 -0.960 0.000 0.906 316 I N 2.392 122.978 120.570 0.026 0.000 2.277 316 I HA -0.064 4.107 4.170 0.001 0.000 0.243 316 I C 1.191 177.347 176.117 0.065 0.000 1.094 316 I CA 0.435 61.837 61.300 0.171 0.000 1.393 316 I CB -0.325 37.805 38.000 0.218 0.000 1.078 316 I HN 0.425 nan 8.210 nan 0.000 0.417 317 R N 1.031 121.590 120.500 0.098 0.000 3.531 317 R HA -0.202 4.139 4.340 0.001 0.000 0.280 317 R C -0.057 176.288 176.300 0.076 0.000 1.130 317 R CA 0.181 56.335 56.100 0.090 0.000 0.757 317 R CB -2.185 28.056 30.300 -0.098 0.000 1.218 317 R HN 0.501 nan 8.270 nan 0.000 0.454 318 Q N -0.170 119.686 119.800 0.094 0.000 2.222 318 Q HA 0.321 4.662 4.340 0.001 0.000 0.211 318 Q C 1.495 177.536 176.000 0.068 0.000 1.013 318 Q CA -0.341 55.497 55.803 0.058 0.000 0.993 318 Q CB 0.490 29.257 28.738 0.047 0.000 1.151 318 Q HN 0.229 nan 8.270 nan 0.000 0.544 319 M N 0.248 119.874 119.600 0.043 0.000 2.089 319 M HA -0.194 4.287 4.480 0.001 0.000 0.257 319 M C 1.578 177.903 176.300 0.041 0.000 1.071 319 M CA 2.545 57.866 55.300 0.035 0.000 1.096 319 M CB -0.654 31.958 32.600 0.021 0.000 1.330 319 M HN 0.859 nan 8.290 nan 0.000 0.403 320 G N -0.731 108.097 108.800 0.047 0.000 2.446 320 G HA2 -0.247 3.714 3.960 0.001 0.000 0.217 320 G HA3 -0.247 3.714 3.960 0.001 0.000 0.217 320 G C 1.175 176.111 174.900 0.058 0.000 1.168 320 G CA 1.340 46.469 45.100 0.048 0.000 0.771 320 G HN 0.532 nan 8.290 nan 0.000 0.551 321 E N -0.161 120.092 120.200 0.090 0.000 2.152 321 E HA 0.043 4.394 4.350 0.001 0.000 0.192 321 E C 2.620 179.271 176.600 0.084 0.000 0.983 321 E CA 0.641 57.098 56.400 0.095 0.000 0.818 321 E CB -0.110 29.718 29.700 0.212 0.000 0.758 321 E HN 0.270 nan 8.360 nan 0.000 0.467 322 M N 0.014 119.680 119.600 0.111 0.000 2.200 322 M HA 0.083 4.564 4.480 0.001 0.000 0.265 322 M C 2.274 178.596 176.300 0.036 0.000 1.066 322 M CA 1.183 56.541 55.300 0.095 0.000 1.127 322 M CB -1.037 31.616 32.600 0.089 0.000 1.379 322 M HN 0.164 nan 8.290 nan 0.000 0.420 323 A N 0.965 123.795 122.820 0.017 0.000 1.851 323 A HA -0.198 4.123 4.320 0.001 0.000 0.216 323 A C 2.235 179.797 177.584 -0.037 0.000 1.195 323 A CA 1.761 53.787 52.037 -0.018 0.000 0.622 323 A CB -1.158 17.829 19.000 -0.021 0.000 0.831 323 A HN 0.415 nan 8.150 nan 0.000 0.444 324 L N -0.534 120.683 121.223 -0.011 0.000 2.013 324 L HA -0.192 4.149 4.340 0.001 0.000 0.212 324 L C 2.280 179.186 176.870 0.060 0.000 1.073 324 L CA 2.448 57.294 54.840 0.010 0.000 0.753 324 L CB -0.866 41.240 42.059 0.078 0.000 0.890 324 L HN 0.396 nan 8.230 nan 0.000 0.432 325 L N -0.288 120.960 121.223 0.042 0.000 2.043 325 L HA -0.211 4.129 4.340 0.001 0.000 0.212 325 L C 2.460 179.368 176.870 0.063 0.000 1.075 325 L CA 1.831 56.710 54.840 0.066 0.000 0.752 325 L CB -0.951 41.119 42.059 0.018 0.000 0.891 325 L HN 0.358 nan 8.230 nan 0.000 0.432 326 E N 0.312 120.508 120.200 -0.006 0.000 2.070 326 E HA -0.271 4.080 4.350 0.001 0.000 0.197 326 E C 2.140 178.680 176.600 -0.099 0.000 1.004 326 E CA 1.704 58.076 56.400 -0.046 0.000 0.805 326 E CB -0.275 29.388 29.700 -0.061 0.000 0.744 326 E HN 0.609 nan 8.360 nan 0.000 0.451 327 K N -0.090 120.188 120.400 -0.203 0.000 2.044 327 K HA -0.192 4.129 4.320 0.001 0.000 0.210 327 K C 2.296 178.735 176.600 -0.268 0.000 1.049 327 K CA 1.744 57.785 56.287 -0.410 0.000 0.927 327 K CB -0.429 31.598 32.500 -0.788 0.000 0.713 327 K HN 0.228 nan 8.250 nan 0.000 0.443 328 Y N 1.004 121.309 120.300 0.008 0.000 2.293 328 Y HA -0.106 4.445 4.550 0.001 0.000 0.291 328 Y C 2.126 177.980 175.900 -0.077 0.000 1.137 328 Y CA 0.557 58.644 58.100 -0.023 0.000 1.202 328 Y CB -0.108 38.368 38.460 0.028 0.000 0.990 328 Y HN -0.016 nan 8.280 nan 0.000 0.537 329 L N -0.518 120.762 121.223 0.095 0.000 2.083 329 L HA -0.235 4.106 4.340 0.001 0.000 0.209 329 L C 2.619 179.528 176.870 0.065 0.000 1.083 329 L CA 1.682 56.570 54.840 0.081 0.000 0.752 329 L CB -0.686 41.377 42.059 0.006 0.000 0.899 329 L HN 0.312 nan 8.230 nan 0.000 0.433 330 S N -0.180 115.514 115.700 -0.011 0.000 2.406 330 S HA -0.113 4.358 4.470 0.001 0.000 0.228 330 S C 1.945 176.530 174.600 -0.025 0.000 1.020 330 S CA 0.633 58.822 58.200 -0.019 0.000 0.965 330 S CB -0.536 62.626 63.200 -0.062 0.000 0.798 330 S HN 0.344 nan 8.310 nan 0.000 0.488 331 L N 1.332 122.496 121.223 -0.097 0.000 2.046 331 L HA -0.004 4.337 4.340 0.001 0.000 0.208 331 L C 3.213 180.067 176.870 -0.027 0.000 1.077 331 L CA 1.241 55.980 54.840 -0.168 0.000 0.747 331 L CB -0.812 40.901 42.059 -0.577 0.000 0.896 331 L HN 0.484 nan 8.230 nan 0.000 0.432 332 A N -0.454 122.385 122.820 0.033 0.000 1.969 332 A HA -0.215 4.106 4.320 0.001 0.000 0.218 332 A C 2.131 179.830 177.584 0.191 0.000 1.169 332 A CA 1.553 53.719 52.037 0.214 0.000 0.635 332 A CB -0.347 18.752 19.000 0.165 0.000 0.810 332 A HN 0.322 nan 8.150 nan 0.000 0.445 333 E N 0.281 120.583 120.200 0.170 0.000 2.204 333 E HA -0.093 4.258 4.350 0.001 0.000 0.194 333 E C 0.888 177.549 176.600 0.101 0.000 0.989 333 E CA 0.853 57.343 56.400 0.150 0.000 0.824 333 E CB -0.231 29.550 29.700 0.134 0.000 0.756 333 E HN 0.600 nan 8.360 nan 0.000 0.477 334 N N 0.794 119.549 118.700 0.092 0.000 2.375 334 N HA 0.003 4.744 4.740 0.001 0.000 0.220 334 N C -0.791 174.776 175.510 0.096 0.000 1.170 334 N CA 0.194 53.292 53.050 0.080 0.000 0.833 334 N CB 0.293 38.818 38.487 0.064 0.000 1.069 334 N HN 0.064 nan 8.380 nan 0.000 0.479 335 E N -1.353 118.908 120.200 0.101 0.000 2.227 335 E HA 0.219 4.569 4.350 0.001 0.000 0.268 335 E C 0.950 177.563 176.600 0.020 0.000 0.990 335 E CA -0.129 56.317 56.400 0.077 0.000 0.856 335 E CB 1.498 31.247 29.700 0.081 0.000 1.159 335 E HN 0.246 nan 8.360 nan 0.000 0.401 336 T N -2.211 112.338 114.554 -0.008 0.000 3.114 336 T HA 0.093 4.444 4.350 0.001 0.000 0.240 336 T C 0.685 175.361 174.700 -0.039 0.000 0.983 336 T CA -0.051 62.045 62.100 -0.007 0.000 1.151 336 T CB 0.155 69.031 68.868 0.013 0.000 0.974 336 T HN 0.186 nan 8.240 nan 0.000 0.442 337 N N 1.149 119.773 118.700 -0.125 0.000 2.535 337 N HA 0.475 5.216 4.740 0.001 0.000 0.294 337 N C -1.196 173.803 175.510 -0.852 0.000 1.408 337 N CA -0.081 52.838 53.050 -0.218 0.000 0.927 337 N CB 1.297 39.733 38.487 -0.085 0.000 1.276 337 N HN 0.541 nan 8.380 nan 0.000 0.505 338 I N -0.073 120.032 120.570 -0.775 0.000 2.686 338 I HA 0.306 4.477 4.170 0.001 0.000 0.295 338 I C -1.054 174.618 176.117 -0.742 0.000 1.114 338 I CA -0.331 60.343 61.300 -1.043 0.000 1.038 338 I CB 2.166 39.604 38.000 -0.938 0.000 1.238 338 I HN -0.174 nan 8.210 nan 0.000 0.420 339 T N 6.775 120.908 114.554 -0.703 0.000 2.809 339 T HA 0.488 4.839 4.350 0.001 0.000 0.284 339 T C -0.724 173.700 174.700 -0.459 0.000 0.992 339 T CA -0.201 61.671 62.100 -0.381 0.000 0.957 339 T CB 0.530 69.410 68.868 0.020 0.000 0.942 339 T HN 0.180 nan 8.240 nan 0.000 0.439 340 F N 3.161 122.887 119.950 -0.374 0.000 2.438 340 F HA 0.522 5.050 4.527 0.001 0.000 0.356 340 F C 0.801 176.641 175.800 0.066 0.000 1.099 340 F CA -0.578 57.329 58.000 -0.155 0.000 1.185 340 F CB 0.742 39.638 39.000 -0.172 0.000 1.115 340 F HN 0.337 nan 8.300 nan 0.000 0.526 341 V N 0.172 120.241 119.914 0.259 0.000 3.141 341 V HA 1.047 5.168 4.120 0.001 0.000 0.312 341 V C 0.079 176.268 176.094 0.157 0.000 1.157 341 V CA -0.666 61.757 62.300 0.204 0.000 1.041 341 V CB 1.028 32.924 31.823 0.122 0.000 1.071 341 V HN 1.294 nan 8.190 nan 0.000 0.441 342 G N 1.956 110.823 108.800 0.113 0.000 2.829 342 G HA2 -0.166 3.794 3.960 0.001 0.000 0.628 342 G HA3 -0.166 3.794 3.960 0.001 0.000 0.628 342 G C 0.384 175.333 174.900 0.082 0.000 1.412 342 G CA 0.634 45.773 45.100 0.065 0.000 0.864 342 G HN 1.787 nan 8.290 nan 0.000 0.544 343 R N -0.443 120.079 120.500 0.036 0.000 2.103 343 R HA -0.046 4.295 4.340 0.001 0.000 0.242 343 R C 2.371 178.755 176.300 0.140 0.000 1.142 343 R CA 2.148 58.277 56.100 0.048 0.000 0.960 343 R CB -0.389 29.890 30.300 -0.034 0.000 0.858 343 R HN 0.505 nan 8.270 nan 0.000 0.439 344 L N 0.406 121.693 121.223 0.106 0.000 2.162 344 L HA 0.125 4.465 4.340 0.001 0.000 0.205 344 L C 2.717 179.703 176.870 0.193 0.000 1.086 344 L CA 1.035 55.962 54.840 0.145 0.000 0.778 344 L CB -0.537 41.534 42.059 0.020 0.000 0.928 344 L HN 0.462 nan 8.230 nan 0.000 0.446 345 G N -0.594 108.319 108.800 0.189 0.000 2.484 345 G HA2 -0.180 3.781 3.960 0.001 0.000 0.218 345 G HA3 -0.180 3.781 3.960 0.001 0.000 0.218 345 G C 1.437 176.515 174.900 0.297 0.000 1.130 345 G CA 1.293 46.566 45.100 0.287 0.000 0.784 345 G HN 0.445 nan 8.290 nan 0.000 0.543 346 T N -5.341 109.372 114.554 0.264 0.000 3.043 346 T HA 0.183 4.534 4.350 0.001 0.000 0.272 346 T C 0.676 175.525 174.700 0.248 0.000 0.990 346 T CA -0.150 62.090 62.100 0.233 0.000 0.897 346 T CB -0.019 68.965 68.868 0.194 0.000 1.111 346 T HN 0.560 nan 8.240 nan 0.000 0.529 347 Y N 1.999 122.366 120.300 0.110 0.000 3.305 347 Y HA -0.236 4.315 4.550 0.001 0.000 0.209 347 Y C -0.437 175.506 175.900 0.072 0.000 1.354 347 Y CA -0.093 58.069 58.100 0.103 0.000 1.392 347 Y CB -1.970 36.527 38.460 0.062 0.000 1.446 347 Y HN 0.488 nan 8.280 nan 0.000 0.553 348 R N 0.492 120.985 120.500 -0.012 0.000 2.837 348 R HA 0.448 4.789 4.340 0.001 0.000 0.271 348 R C -1.300 175.022 176.300 0.037 0.000 0.993 348 R CA -1.061 55.016 56.100 -0.039 0.000 0.931 348 R CB 1.679 31.994 30.300 0.026 0.000 1.206 348 R HN 0.208 nan 8.270 nan 0.000 0.474 349 Y N 2.723 123.022 120.300 -0.001 0.000 2.336 349 Y HA 0.407 4.957 4.550 0.002 0.000 0.335 349 Y C -1.061 174.878 175.900 0.065 0.000 1.046 349 Y CA -0.123 58.021 58.100 0.073 0.000 1.198 349 Y CB 0.536 39.090 38.460 0.156 0.000 1.182 349 Y HN 0.320 nan 8.280 nan 0.000 0.502 350 L N 6.402 127.394 121.223 -0.386 0.000 2.410 350 L HA 0.360 4.701 4.340 0.001 0.000 0.270 350 L C -0.718 175.973 176.870 -0.298 0.000 0.983 350 L CA -1.065 53.669 54.840 -0.178 0.000 0.822 350 L CB 1.755 43.756 42.059 -0.097 0.000 1.285 350 L HN 0.601 nan 8.230 nan 0.000 0.409 351 D N 1.886 122.223 120.400 -0.104 0.000 2.358 351 D HA 0.245 4.885 4.640 0.001 0.000 0.244 351 D C 1.056 177.189 176.300 -0.279 0.000 1.163 351 D CA -0.249 53.662 54.000 -0.148 0.000 0.945 351 D CB 1.399 42.169 40.800 -0.050 0.000 1.152 351 D HN 0.489 nan 8.370 nan 0.000 0.451 352 M N 0.416 119.757 119.600 -0.431 0.000 2.080 352 M HA -0.187 4.293 4.480 0.001 0.000 0.260 352 M C 1.721 177.703 176.300 -0.530 0.000 1.068 352 M CA 1.455 56.435 55.300 -0.534 0.000 1.109 352 M CB -0.331 31.860 32.600 -0.681 0.000 1.342 352 M HN 0.451 nan 8.290 nan 0.000 0.405 353 D N 0.446 120.456 120.400 -0.650 0.000 2.117 353 D HA -0.131 4.510 4.640 0.001 0.000 0.197 353 D C 1.850 178.063 176.300 -0.145 0.000 0.987 353 D CA 1.572 55.389 54.000 -0.305 0.000 0.829 353 D CB -0.753 39.870 40.800 -0.296 0.000 0.961 353 D HN 0.274 nan 8.370 nan 0.000 0.460 354 V N 1.294 121.124 119.914 -0.140 0.000 2.343 354 V HA -0.237 3.884 4.120 0.001 0.000 0.247 354 V C 2.811 178.862 176.094 -0.071 0.000 1.051 354 V CA 2.197 64.459 62.300 -0.063 0.000 1.036 354 V CB -1.038 30.771 31.823 -0.023 0.000 0.654 354 V HN 0.314 nan 8.190 nan 0.000 0.451 355 T N 0.435 114.922 114.554 -0.111 0.000 2.684 355 T HA -0.186 4.164 4.350 0.001 0.000 0.267 355 T C 1.821 176.477 174.700 -0.074 0.000 1.036 355 T CA 2.046 64.099 62.100 -0.078 0.000 1.148 355 T CB -0.321 68.501 68.868 -0.077 0.000 0.863 355 T HN 0.359 nan 8.240 nan 0.000 0.436 356 I N 1.244 121.738 120.570 -0.126 0.000 2.179 356 I HA -0.181 3.990 4.170 0.001 0.000 0.242 356 I C 2.933 178.965 176.117 -0.143 0.000 1.088 356 I CA 1.136 62.354 61.300 -0.137 0.000 1.357 356 I CB -0.529 37.377 38.000 -0.157 0.000 1.051 356 I HN 0.195 nan 8.210 nan 0.000 0.409 357 A N 0.409 123.172 122.820 -0.095 0.000 1.883 357 A HA -0.267 4.054 4.320 0.001 0.000 0.217 357 A C 2.240 179.789 177.584 -0.059 0.000 1.186 357 A CA 1.962 53.958 52.037 -0.069 0.000 0.624 357 A CB -0.690 18.297 19.000 -0.022 0.000 0.822 357 A HN 0.458 nan 8.150 nan 0.000 0.444 358 E N -0.496 119.680 120.200 -0.040 0.000 2.077 358 E HA -0.131 4.220 4.350 0.001 0.000 0.193 358 E C 2.389 178.968 176.600 -0.036 0.000 0.989 358 E CA 0.910 57.301 56.400 -0.016 0.000 0.800 358 E CB -0.315 29.391 29.700 0.009 0.000 0.746 358 E HN 0.622 nan 8.360 nan 0.000 0.452 359 A N 1.430 124.210 122.820 -0.066 0.000 1.892 359 A HA -0.212 4.109 4.320 0.001 0.000 0.218 359 A C 2.221 179.726 177.584 -0.131 0.000 1.188 359 A CA 1.251 53.224 52.037 -0.106 0.000 0.631 359 A CB -0.814 18.123 19.000 -0.105 0.000 0.822 359 A HN 0.154 nan 8.150 nan 0.000 0.447 360 L N -0.865 120.267 121.223 -0.152 0.000 2.013 360 L HA -0.267 4.074 4.340 0.001 0.000 0.212 360 L C 2.683 179.509 176.870 -0.074 0.000 1.073 360 L CA 2.086 56.839 54.840 -0.146 0.000 0.753 360 L CB -0.435 41.514 42.059 -0.184 0.000 0.890 360 L HN 0.447 nan 8.230 nan 0.000 0.432 361 K N -0.127 120.244 120.400 -0.048 0.000 2.026 361 K HA -0.137 4.184 4.320 0.001 0.000 0.208 361 K C 1.955 178.557 176.600 0.003 0.000 1.048 361 K CA 2.089 58.370 56.287 -0.010 0.000 0.929 361 K CB -0.583 31.921 32.500 0.007 0.000 0.713 361 K HN 0.089 nan 8.250 nan 0.000 0.439 362 T N 0.484 115.033 114.554 -0.008 0.000 2.746 362 T HA -0.107 4.243 4.350 0.001 0.000 0.267 362 T C 1.791 176.488 174.700 -0.006 0.000 1.039 362 T CA 1.488 63.596 62.100 0.014 0.000 1.142 362 T CB -0.545 68.322 68.868 -0.002 0.000 0.866 362 T HN 0.415 nan 8.240 nan 0.000 0.444 363 A N 1.220 123.986 122.820 -0.089 0.000 1.933 363 A HA -0.151 4.170 4.320 0.001 0.000 0.218 363 A C 2.237 179.842 177.584 0.035 0.000 1.175 363 A CA 1.757 53.753 52.037 -0.067 0.000 0.628 363 A CB -0.546 18.391 19.000 -0.105 0.000 0.814 363 A HN 0.559 nan 8.150 nan 0.000 0.444 364 E N -0.163 120.048 120.200 0.020 0.000 2.051 364 E HA -0.135 4.216 4.350 0.001 0.000 0.192 364 E C 1.940 178.568 176.600 0.046 0.000 0.991 364 E CA 1.559 57.977 56.400 0.030 0.000 0.799 364 E CB -0.107 29.605 29.700 0.019 0.000 0.748 364 E HN 0.343 nan 8.360 nan 0.000 0.449 365 V N 0.756 120.708 119.914 0.063 0.000 2.490 365 V HA -0.235 3.885 4.120 0.001 0.000 0.250 365 V C 2.092 178.245 176.094 0.098 0.000 1.061 365 V CA 1.810 64.154 62.300 0.073 0.000 1.064 365 V CB -0.639 31.234 31.823 0.083 0.000 0.670 365 V HN 0.384 nan 8.190 nan 0.000 0.461 366 Y N 0.368 120.660 120.300 -0.014 0.000 2.184 366 Y HA -0.098 4.452 4.550 0.001 0.000 0.290 366 Y C 2.157 178.029 175.900 -0.047 0.000 1.129 366 Y CA 1.365 59.438 58.100 -0.046 0.000 1.144 366 Y CB -0.250 38.213 38.460 0.005 0.000 0.995 366 Y HN 0.131 nan 8.280 nan 0.000 0.513 367 L N 0.194 121.369 121.223 -0.080 0.000 2.012 367 L HA -0.298 4.043 4.340 0.001 0.000 0.210 367 L C 2.147 178.949 176.870 -0.113 0.000 1.073 367 L CA 1.655 56.413 54.840 -0.137 0.000 0.748 367 L CB -0.793 41.265 42.059 -0.002 0.000 0.891 367 L HN 0.233 nan 8.230 nan 0.000 0.431 368 N N -0.189 118.479 118.700 -0.053 0.000 2.104 368 N HA -0.186 4.555 4.740 0.001 0.000 0.190 368 N C 2.108 177.580 175.510 -0.063 0.000 1.024 368 N CA 1.749 54.776 53.050 -0.037 0.000 0.853 368 N CB -0.349 38.134 38.487 -0.006 0.000 1.008 368 N HN 0.395 nan 8.380 nan 0.000 0.424 369 S N -0.012 115.633 115.700 -0.092 0.000 2.428 369 S HA 0.042 4.513 4.470 0.001 0.000 0.230 369 S C 2.021 176.535 174.600 -0.143 0.000 1.014 369 S CA 0.322 58.466 58.200 -0.093 0.000 0.957 369 S CB -0.372 62.785 63.200 -0.072 0.000 0.784 369 S HN 0.235 nan 8.310 nan 0.000 0.499 370 L N 1.383 122.459 121.223 -0.245 0.000 2.027 370 L HA -0.086 4.255 4.340 0.001 0.000 0.206 370 L C 2.989 179.794 176.870 -0.107 0.000 1.074 370 L CA 1.811 56.514 54.840 -0.228 0.000 0.745 370 L CB -1.213 40.653 42.059 -0.322 0.000 0.898 370 L HN 0.458 nan 8.230 nan 0.000 0.433 371 T N -1.528 112.976 114.554 -0.082 0.000 2.788 371 T HA -0.154 4.196 4.350 0.001 0.000 0.268 371 T C 0.866 175.546 174.700 -0.032 0.000 1.044 371 T CA 1.319 63.394 62.100 -0.042 0.000 1.139 371 T CB -0.296 68.556 68.868 -0.027 0.000 0.867 371 T HN 0.307 nan 8.240 nan 0.000 0.454 372 D N 1.062 121.440 120.400 -0.036 0.000 2.395 372 D HA 0.107 4.747 4.640 0.001 0.000 0.226 372 D C 0.213 176.501 176.300 -0.019 0.000 1.146 372 D CA -0.236 53.751 54.000 -0.021 0.000 0.830 372 D CB -0.941 39.850 40.800 -0.014 0.000 0.958 372 D HN 0.338 nan 8.370 nan 0.000 0.501 373 N N 1.776 120.460 118.700 -0.027 0.000 2.718 373 N HA -0.204 4.537 4.740 0.001 0.000 0.268 373 N C -0.629 174.874 175.510 -0.011 0.000 0.965 373 N CA 0.690 53.728 53.050 -0.020 0.000 0.817 373 N CB -0.130 38.352 38.487 -0.009 0.000 0.914 373 N HN 0.321 nan 8.380 nan 0.000 0.558 374 Q N 0.182 119.973 119.800 -0.016 0.000 2.416 374 Q HA 0.549 4.890 4.340 0.001 0.000 0.279 374 Q C -2.389 173.614 176.000 0.005 0.000 1.101 374 Q CA -1.340 54.462 55.803 -0.001 0.000 0.830 374 Q CB 1.914 30.652 28.738 -0.000 0.000 1.402 374 Q HN 0.215 nan 8.270 nan 0.000 0.445 375 P HA 0.216 nan 4.420 nan 0.000 0.286 375 P C -0.635 176.688 177.300 0.039 0.000 1.269 375 P CA -0.586 62.534 63.100 0.034 0.000 0.787 375 P CB 0.384 32.108 31.700 0.040 0.000 0.920 376 M N 6.411 126.039 119.600 0.046 0.000 2.307 376 M HA 0.223 4.704 4.480 0.001 0.000 0.346 376 M C -2.195 174.146 176.300 0.067 0.000 1.552 376 M CA -1.790 53.535 55.300 0.042 0.000 1.116 376 M CB -0.321 32.247 32.600 -0.053 0.000 1.889 376 M HN 0.212 nan 8.290 nan 0.000 0.460 377 P HA 0.117 nan 4.420 nan 0.000 0.277 377 P C 0.279 177.598 177.300 0.031 0.000 1.271 377 P CA -0.469 62.672 63.100 0.068 0.000 0.795 377 P CB 0.593 32.349 31.700 0.094 0.000 1.101 378 V N -1.389 118.510 119.914 -0.025 0.000 2.649 378 V HA 0.024 4.145 4.120 0.001 0.000 0.248 378 V C 0.620 176.423 176.094 -0.485 0.000 1.054 378 V CA 1.395 63.541 62.300 -0.257 0.000 1.073 378 V CB -0.915 30.742 31.823 -0.277 0.000 0.699 378 V HN 0.364 nan 8.190 nan 0.000 0.463 379 F N -0.275 119.757 119.950 0.137 0.000 2.547 379 F HA 0.386 4.914 4.527 0.001 0.000 0.316 379 F C 0.849 176.712 175.800 0.105 0.000 1.121 379 F CA -0.475 57.604 58.000 0.132 0.000 0.911 379 F CB 1.901 40.972 39.000 0.118 0.000 1.179 379 F HN -0.170 nan 8.300 nan 0.000 0.443 380 T N -0.840 113.881 114.554 0.279 0.000 3.206 380 T HA 0.435 4.786 4.350 0.001 0.000 0.253 380 T C -0.165 174.628 174.700 0.155 0.000 1.042 380 T CA -0.196 62.012 62.100 0.180 0.000 0.931 380 T CB -0.220 68.732 68.868 0.140 0.000 1.029 380 T HN 0.329 nan 8.240 nan 0.000 0.564 381 V N -0.030 119.996 119.914 0.186 0.000 3.188 381 V HA 0.616 4.737 4.120 0.001 0.000 0.305 381 V C -0.729 175.413 176.094 0.080 0.000 1.232 381 V CA -0.994 61.378 62.300 0.120 0.000 1.043 381 V CB 2.366 34.260 31.823 0.118 0.000 1.068 381 V HN 0.323 nan 8.190 nan 0.000 0.439 382 S N 1.056 116.778 115.700 0.037 0.000 2.528 382 S HA 0.450 4.921 4.470 0.001 0.000 0.277 382 S C 0.382 174.946 174.600 -0.059 0.000 1.297 382 S CA 0.179 58.377 58.200 -0.004 0.000 1.052 382 S CB 0.914 64.117 63.200 0.006 0.000 0.917 382 S HN 0.885 nan 8.310 nan 0.000 0.492 383 V N 2.934 122.767 119.914 -0.134 0.000 3.359 383 V HA 0.427 4.548 4.120 0.001 0.000 0.270 383 V C 1.175 177.193 176.094 -0.127 0.000 1.583 383 V CA 0.120 62.315 62.300 -0.176 0.000 1.019 383 V CB -0.860 30.753 31.823 -0.350 0.000 0.831 383 V HN 0.737 nan 8.190 nan 0.000 0.426 384 G N 0.000 108.735 108.800 -0.108 0.000 5.446 384 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 384 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 384 G CA 0.000 45.063 45.100 -0.061 0.000 0.502 384 G HN 0.000 nan 8.290 nan 0.000 0.925