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 2dzn_1_C DATA FIRST_RESID 2 DATA SEQUENCE SNYPLHQACM ENEFFKVQEL LHSKPSLLLQ KDQDGRIPLH WSVSFQAHEI DATA SEQUENCE TSFLLSKMEN VNLDDYPDDS GWTPFHIACS VGNLEVVKSL YDRPLKPDLN DATA SEQUENCE KITNQGVTCL HLAVGKKWFE VSQFLIENGA SVRIKDKFNQ IPLHRAASVG DATA SEQUENCE SLKLIELLCG LGKSAVNWQD KQGWTPLFHA LAEGHGDAAV LLVEKYGAEY DATA SEQUENCE DLVDNKGAKA EDVALNEQVK KFFLNNV 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.563 174.600 -0.061 0.000 1.055 2 S CA 0.000 58.180 58.200 -0.033 0.000 1.107 2 S CB 0.000 63.180 63.200 -0.033 0.000 0.593 3 N N 1.488 120.136 118.700 -0.087 0.000 2.036 3 N HA -0.036 4.711 4.740 0.011 0.000 0.195 3 N C -0.288 174.987 175.510 -0.391 0.000 1.037 3 N CA 1.674 54.582 53.050 -0.238 0.000 0.855 3 N CB -0.089 38.279 38.487 -0.198 0.000 1.033 3 N HN 0.528 nan 8.380 nan 0.000 0.423 4 Y N -0.187 120.093 120.300 -0.034 0.000 2.863 4 Y HA 0.312 4.869 4.550 0.011 0.000 0.348 4 Y C -1.566 174.374 175.900 0.068 0.000 1.028 4 Y CA -1.912 56.187 58.100 -0.003 0.000 1.213 4 Y CB 1.580 39.940 38.460 -0.165 0.000 1.120 4 Y HN 0.132 nan 8.280 nan 0.000 0.598 5 P HA -0.284 nan 4.420 nan 0.000 0.218 5 P C 1.600 178.976 177.300 0.127 0.000 1.154 5 P CA 1.406 64.567 63.100 0.103 0.000 0.872 5 P CB 0.671 32.410 31.700 0.064 0.000 0.790 6 L N -0.997 120.342 121.223 0.194 0.000 2.179 6 L HA -0.038 4.309 4.340 0.011 0.000 0.208 6 L C 2.420 179.359 176.870 0.115 0.000 1.096 6 L CA 1.801 56.717 54.840 0.127 0.000 0.779 6 L CB -1.476 40.639 42.059 0.093 0.000 0.922 6 L HN -0.097 nan 8.230 nan 0.000 0.443 7 H N -0.904 118.230 119.070 0.107 0.000 2.357 7 H HA -0.119 4.444 4.556 0.011 0.000 0.301 7 H C 2.197 177.489 175.328 -0.060 0.000 1.082 7 H CA 1.851 57.962 56.048 0.105 0.000 1.342 7 H CB -0.147 29.690 29.762 0.126 0.000 1.389 7 H HN 0.474 nan 8.280 nan 0.000 0.511 8 Q N 0.362 120.192 119.800 0.050 0.000 2.020 8 Q HA -0.154 4.192 4.340 0.011 0.000 0.202 8 Q C 2.397 178.342 176.000 -0.092 0.000 0.982 8 Q CA 1.411 57.157 55.803 -0.096 0.000 0.838 8 Q CB -0.196 28.509 28.738 -0.055 0.000 0.899 8 Q HN 0.498 nan 8.270 nan 0.000 0.423 9 A N -0.316 122.487 122.820 -0.027 0.000 2.084 9 A HA -0.210 4.116 4.320 0.011 0.000 0.221 9 A C 2.189 179.753 177.584 -0.034 0.000 1.161 9 A CA 1.502 53.520 52.037 -0.032 0.000 0.653 9 A CB -0.830 18.164 19.000 -0.010 0.000 0.802 9 A HN 0.630 nan 8.150 nan 0.000 0.457 10 C N -1.553 117.742 119.300 -0.008 0.000 2.485 10 C HA 0.092 4.558 4.460 0.011 0.000 0.278 10 C C 2.792 177.780 174.990 -0.003 0.000 1.356 10 C CA 0.931 59.974 59.018 0.041 0.000 1.747 10 C CB -1.077 26.741 27.740 0.129 0.000 2.001 10 C HN 0.667 nan 8.230 nan 0.000 0.501 11 M N 1.051 120.556 119.600 -0.159 0.000 2.077 11 M HA -0.098 4.388 4.480 0.011 0.000 0.261 11 M C 1.507 177.470 176.300 -0.561 0.000 1.070 11 M CA 1.527 56.505 55.300 -0.537 0.000 1.125 11 M CB -0.477 31.679 32.600 -0.740 0.000 1.339 11 M HN 0.402 nan 8.290 nan 0.000 0.409 12 E N 0.836 120.836 120.200 -0.333 0.000 2.303 12 E HA 0.032 4.388 4.350 0.011 0.000 0.211 12 E C -0.460 176.077 176.600 -0.106 0.000 1.223 12 E CA -0.152 56.116 56.400 -0.220 0.000 1.344 12 E CB -1.374 28.231 29.700 -0.159 0.000 1.299 12 E HN 0.398 nan 8.360 nan 0.000 0.441 13 N N 2.711 121.366 118.700 -0.074 0.000 2.777 13 N HA -0.243 4.504 4.740 0.011 0.000 0.290 13 N C -1.191 174.318 175.510 -0.002 0.000 1.040 13 N CA 0.701 53.750 53.050 -0.003 0.000 0.819 13 N CB -0.654 37.853 38.487 0.032 0.000 0.952 13 N HN 0.355 nan 8.380 nan 0.000 0.584 14 E N 2.252 122.446 120.200 -0.009 0.000 2.489 14 E HA 0.080 4.436 4.350 0.011 0.000 0.232 14 E C 0.239 176.820 176.600 -0.031 0.000 0.990 14 E CA -0.646 55.753 56.400 -0.002 0.000 0.768 14 E CB 0.181 29.883 29.700 0.003 0.000 1.270 14 E HN 0.462 nan 8.360 nan 0.000 0.423 15 F N 2.364 122.159 119.950 -0.259 0.000 2.045 15 F HA -0.214 4.319 4.527 0.011 0.000 0.297 15 F C 0.462 176.015 175.800 -0.412 0.000 1.114 15 F CA 1.501 59.241 58.000 -0.434 0.000 1.207 15 F CB 0.101 38.680 39.000 -0.701 0.000 0.964 15 F HN 0.256 nan 8.300 nan 0.000 0.486 16 F N 1.570 121.524 119.950 0.007 0.000 2.467 16 F HA 0.395 4.929 4.527 0.011 0.000 0.362 16 F C 1.016 176.754 175.800 -0.103 0.000 1.090 16 F CA 0.217 58.157 58.000 -0.100 0.000 1.202 16 F CB 0.853 39.864 39.000 0.017 0.000 1.113 16 F HN 0.085 nan 8.300 nan 0.000 0.541 17 K N 0.652 121.067 120.400 0.024 0.000 2.308 17 K HA -0.144 4.183 4.320 0.011 0.000 0.422 17 K C 0.640 177.208 176.600 -0.053 0.000 0.416 17 K CA 1.193 57.481 56.287 0.001 0.000 1.859 17 K CB -1.456 31.053 32.500 0.015 0.000 0.669 17 K HN 0.313 nan 8.250 nan 0.000 0.393 18 V N 2.623 122.457 119.914 -0.134 0.000 2.302 18 V HA -0.169 3.957 4.120 0.011 0.000 0.243 18 V C 2.529 178.525 176.094 -0.162 0.000 1.036 18 V CA 2.422 64.642 62.300 -0.134 0.000 1.020 18 V CB -0.415 31.306 31.823 -0.170 0.000 0.657 18 V HN 0.593 nan 8.190 nan 0.000 0.453 19 Q N -0.026 119.519 119.800 -0.426 0.000 2.170 19 Q HA -0.251 4.095 4.340 0.011 0.000 0.203 19 Q C 2.102 177.968 176.000 -0.224 0.000 0.976 19 Q CA 2.071 57.616 55.803 -0.430 0.000 0.858 19 Q CB -0.448 27.779 28.738 -0.852 0.000 0.907 19 Q HN 0.624 nan 8.270 nan 0.000 0.433 20 E N 1.477 121.596 120.200 -0.136 0.000 2.007 20 E HA -0.163 4.194 4.350 0.011 0.000 0.194 20 E C 2.150 178.766 176.600 0.026 0.000 0.999 20 E CA 1.375 57.758 56.400 -0.028 0.000 0.811 20 E CB -0.294 29.406 29.700 -0.000 0.000 0.762 20 E HN 0.530 nan 8.360 nan 0.000 0.450 21 L N 0.729 121.962 121.223 0.017 0.000 2.043 21 L HA -0.247 4.100 4.340 0.011 0.000 0.212 21 L C 2.751 179.662 176.870 0.067 0.000 1.075 21 L CA 0.682 55.548 54.840 0.044 0.000 0.752 21 L CB -0.490 41.592 42.059 0.039 0.000 0.891 21 L HN 0.238 nan 8.230 nan 0.000 0.432 22 L N -0.496 120.767 121.223 0.066 0.000 1.994 22 L HA -0.268 4.079 4.340 0.011 0.000 0.208 22 L C 2.504 179.470 176.870 0.161 0.000 1.071 22 L CA 1.972 56.868 54.840 0.093 0.000 0.745 22 L CB -1.442 40.674 42.059 0.095 0.000 0.892 22 L HN 0.364 nan 8.230 nan 0.000 0.431 23 H N -1.605 117.496 119.070 0.053 0.000 2.319 23 H HA -0.196 4.366 4.556 0.011 0.000 0.297 23 H C 2.493 177.839 175.328 0.031 0.000 1.097 23 H CA 1.453 57.527 56.048 0.044 0.000 1.285 23 H CB 0.312 30.101 29.762 0.045 0.000 1.368 23 H HN 0.302 nan 8.280 nan 0.000 0.495 24 S N 0.542 116.337 115.700 0.158 0.000 2.359 24 S HA -0.134 4.343 4.470 0.011 0.000 0.224 24 S C 0.599 175.238 174.600 0.065 0.000 1.035 24 S CA 1.410 59.662 58.200 0.085 0.000 1.018 24 S CB 0.058 63.299 63.200 0.068 0.000 0.876 24 S HN 0.513 nan 8.310 nan 0.000 0.448 25 K N -0.452 119.991 120.400 0.072 0.000 2.761 25 K HA 0.401 4.727 4.320 0.011 0.000 0.257 25 K C -2.968 173.670 176.600 0.064 0.000 1.053 25 K CA -1.587 54.736 56.287 0.060 0.000 1.035 25 K CB 1.574 34.106 32.500 0.054 0.000 1.267 25 K HN -0.106 nan 8.250 nan 0.000 0.505 26 P HA -0.281 nan 4.420 nan 0.000 0.217 26 P C 1.317 178.641 177.300 0.040 0.000 1.148 26 P CA 1.706 64.835 63.100 0.049 0.000 0.828 26 P CB 0.203 31.927 31.700 0.040 0.000 0.783 27 S N -1.563 114.165 115.700 0.048 0.000 2.500 27 S HA -0.109 4.368 4.470 0.011 0.000 0.239 27 S C 1.726 176.368 174.600 0.070 0.000 0.989 27 S CA 0.713 58.946 58.200 0.055 0.000 0.951 27 S CB -1.196 62.039 63.200 0.060 0.000 0.759 27 S HN -0.047 nan 8.310 nan 0.000 0.523 28 L N 0.711 121.978 121.223 0.073 0.000 2.291 28 L HA 0.237 4.584 4.340 0.011 0.000 0.214 28 L C 2.158 179.061 176.870 0.055 0.000 1.120 28 L CA 0.821 55.720 54.840 0.098 0.000 0.799 28 L CB -1.110 41.010 42.059 0.101 0.000 0.925 28 L HN 0.394 nan 8.230 nan 0.000 0.446 29 L N -0.746 120.485 121.223 0.013 0.000 2.089 29 L HA -0.198 4.149 4.340 0.011 0.000 0.213 29 L C 1.491 178.316 176.870 -0.075 0.000 1.079 29 L CA 1.993 56.806 54.840 -0.046 0.000 0.758 29 L CB -0.185 41.839 42.059 -0.060 0.000 0.891 29 L HN 0.248 nan 8.230 nan 0.000 0.433 30 L N -1.029 120.180 121.223 -0.023 0.000 3.168 30 L HA 0.264 4.611 4.340 0.011 0.000 0.277 30 L C 0.453 177.385 176.870 0.103 0.000 1.245 30 L CA -0.343 54.479 54.840 -0.029 0.000 1.035 30 L CB 0.016 42.057 42.059 -0.029 0.000 1.399 30 L HN 0.272 nan 8.230 nan 0.000 0.580 31 Q N 2.244 122.134 119.800 0.150 0.000 2.373 31 Q HA 0.190 4.536 4.340 0.011 0.000 0.255 31 Q C -0.571 175.602 176.000 0.289 0.000 0.980 31 Q CA 0.033 55.974 55.803 0.229 0.000 0.882 31 Q CB 1.010 29.916 28.738 0.279 0.000 1.249 31 Q HN 0.198 nan 8.270 nan 0.000 0.438 32 K N 3.099 123.624 120.400 0.208 0.000 2.183 32 K HA 0.160 4.487 4.320 0.011 0.000 0.274 32 K C -0.531 175.999 176.600 -0.117 0.000 1.009 32 K CA -0.717 55.647 56.287 0.128 0.000 0.888 32 K CB 0.968 33.536 32.500 0.114 0.000 1.078 32 K HN 0.669 nan 8.250 nan 0.000 0.459 33 D N 1.168 121.313 120.400 -0.425 0.000 2.469 33 D HA -0.108 4.539 4.640 0.011 0.000 0.278 33 D C 1.091 177.087 176.300 -0.506 0.000 1.231 33 D CA -0.222 53.068 54.000 -1.182 0.000 1.075 33 D CB 0.293 40.298 40.800 -1.326 0.000 1.121 33 D HN 0.438 nan 8.370 nan 0.000 0.571 34 Q N -0.772 118.792 119.800 -0.394 0.000 2.437 34 Q HA -0.126 4.221 4.340 0.011 0.000 0.210 34 Q C -0.201 175.779 176.000 -0.034 0.000 0.972 34 Q CA 1.239 57.011 55.803 -0.052 0.000 0.903 34 Q CB -0.288 28.492 28.738 0.069 0.000 0.967 34 Q HN 0.499 nan 8.270 nan 0.000 0.486 35 D N 0.295 120.664 120.400 -0.052 0.000 2.402 35 D HA 0.184 4.831 4.640 0.011 0.000 0.216 35 D C 0.419 176.668 176.300 -0.086 0.000 1.128 35 D CA 0.518 54.493 54.000 -0.041 0.000 0.833 35 D CB 0.664 41.463 40.800 -0.002 0.000 0.971 35 D HN 0.482 nan 8.370 nan 0.000 0.503 36 G N 2.059 110.819 108.800 -0.067 0.000 2.155 36 G HA2 -0.334 3.632 3.960 0.011 0.000 0.257 36 G HA3 -0.334 3.632 3.960 0.011 0.000 0.257 36 G C 0.385 175.265 174.900 -0.034 0.000 0.983 36 G CA 0.039 45.120 45.100 -0.033 0.000 0.676 36 G HN 0.279 nan 8.290 nan 0.000 0.528 37 R N -0.202 120.253 120.500 -0.074 0.000 2.536 37 R HA 0.719 5.066 4.340 0.011 0.000 0.279 37 R C 1.152 177.642 176.300 0.316 0.000 1.001 37 R CA -0.386 55.683 56.100 -0.051 0.000 1.027 37 R CB 1.044 31.117 30.300 -0.379 0.000 1.096 37 R HN 0.527 nan 8.270 nan 0.000 0.502 38 I N -1.369 119.476 120.570 0.458 0.000 2.924 38 I HA 0.430 4.606 4.170 0.011 0.000 0.316 38 I C -1.996 174.159 176.117 0.062 0.000 1.014 38 I CA -2.950 58.485 61.300 0.225 0.000 1.106 38 I CB 1.345 39.343 38.000 -0.004 0.000 1.311 38 I HN 0.269 nan 8.210 nan 0.000 0.502 39 P HA -0.188 nan 4.420 nan 0.000 0.216 39 P C 1.726 179.039 177.300 0.022 0.000 1.150 39 P CA 1.081 64.069 63.100 -0.188 0.000 0.843 39 P CB 0.059 31.599 31.700 -0.267 0.000 0.787 40 L N -1.400 119.782 121.223 -0.068 0.000 2.187 40 L HA -0.187 4.159 4.340 0.011 0.000 0.213 40 L C 2.224 179.058 176.870 -0.060 0.000 1.100 40 L CA 1.909 56.702 54.840 -0.079 0.000 0.765 40 L CB -1.154 40.797 42.059 -0.180 0.000 0.904 40 L HN 0.114 nan 8.230 nan 0.000 0.437 41 H N -1.964 117.073 119.070 -0.056 0.000 2.357 41 H HA -0.167 4.396 4.556 0.011 0.000 0.301 41 H C 1.903 177.150 175.328 -0.136 0.000 1.082 41 H CA 2.338 58.287 56.048 -0.165 0.000 1.342 41 H CB -0.393 29.141 29.762 -0.380 0.000 1.389 41 H HN 0.515 nan 8.280 nan 0.000 0.511 42 W N 1.063 122.510 121.300 0.245 0.000 2.518 42 W HA -0.124 4.542 4.660 0.011 0.000 0.273 42 W C 2.907 179.581 176.519 0.259 0.000 1.247 42 W CA 0.869 58.377 57.345 0.272 0.000 1.288 42 W CB 0.090 29.705 29.460 0.259 0.000 1.107 42 W HN 0.177 nan 8.180 nan 0.000 0.586 43 S N -0.129 115.778 115.700 0.344 0.000 2.345 43 S HA -0.165 4.312 4.470 0.011 0.000 0.219 43 S C 1.742 176.438 174.600 0.160 0.000 1.031 43 S CA 1.322 59.655 58.200 0.221 0.000 0.984 43 S CB -1.091 62.182 63.200 0.122 0.000 0.874 43 S HN 0.039 nan 8.310 nan 0.000 0.451 44 V N 2.195 122.166 119.914 0.094 0.000 2.407 44 V HA -0.133 3.993 4.120 0.011 0.000 0.248 44 V C 3.037 179.162 176.094 0.052 0.000 1.055 44 V CA 1.952 64.265 62.300 0.023 0.000 1.049 44 V CB -1.179 30.647 31.823 0.006 0.000 0.662 44 V HN 0.705 nan 8.190 nan 0.000 0.455 45 S N -0.427 115.343 115.700 0.117 0.000 2.368 45 S HA -0.108 4.369 4.470 0.011 0.000 0.225 45 S C 1.472 176.047 174.600 -0.041 0.000 1.030 45 S CA 1.471 59.693 58.200 0.037 0.000 0.999 45 S CB -0.311 62.917 63.200 0.047 0.000 0.844 45 S HN 0.551 nan 8.310 nan 0.000 0.459 46 F N 1.600 121.649 119.950 0.165 0.000 2.660 46 F HA 0.439 4.973 4.527 0.012 0.000 0.302 46 F C 0.874 176.724 175.800 0.084 0.000 1.103 46 F CA -0.229 57.849 58.000 0.131 0.000 1.340 46 F CB -0.203 38.882 39.000 0.142 0.000 1.048 46 F HN 0.166 nan 8.300 nan 0.000 0.551 47 Q N 0.399 120.291 119.800 0.153 0.000 2.439 47 Q HA -0.229 4.117 4.340 0.011 0.000 0.325 47 Q C 0.313 176.384 176.000 0.119 0.000 1.372 47 Q CA 0.382 56.206 55.803 0.034 0.000 0.909 47 Q CB -1.186 27.629 28.738 0.129 0.000 1.167 47 Q HN 0.427 nan 8.270 nan 0.000 0.418 48 A N 0.060 122.941 122.820 0.101 0.000 3.157 48 A HA 0.265 4.592 4.320 0.011 0.000 0.276 48 A C 0.445 178.087 177.584 0.097 0.000 1.524 48 A CA -0.240 51.877 52.037 0.134 0.000 1.236 48 A CB -0.110 18.967 19.000 0.128 0.000 1.173 48 A HN 0.528 nan 8.150 nan 0.000 0.595 49 H N 0.317 119.419 119.070 0.053 0.000 2.444 49 H HA -0.247 4.316 4.556 0.011 0.000 0.294 49 H C 1.804 177.157 175.328 0.041 0.000 1.125 49 H CA 2.489 58.558 56.048 0.035 0.000 1.230 49 H CB 0.118 29.884 29.762 0.006 0.000 1.361 49 H HN 0.760 nan 8.280 nan 0.000 0.508 50 E N -0.105 120.181 120.200 0.142 0.000 2.001 50 E HA -0.143 4.213 4.350 0.011 0.000 0.195 50 E C 2.230 178.961 176.600 0.218 0.000 1.002 50 E CA 1.168 57.624 56.400 0.093 0.000 0.819 50 E CB -0.007 29.691 29.700 -0.003 0.000 0.769 50 E HN 0.290 nan 8.360 nan 0.000 0.454 51 I N 1.518 122.221 120.570 0.221 0.000 2.113 51 I HA -0.297 3.880 4.170 0.011 0.000 0.242 51 I C 2.449 178.689 176.117 0.206 0.000 1.064 51 I CA 1.631 63.067 61.300 0.227 0.000 1.320 51 I CB -2.061 36.022 38.000 0.138 0.000 1.028 51 I HN 0.161 nan 8.210 nan 0.000 0.406 52 T N 1.133 115.759 114.554 0.119 0.000 2.624 52 T HA -0.192 4.164 4.350 0.011 0.000 0.268 52 T C 2.173 176.921 174.700 0.080 0.000 1.041 52 T CA 2.243 64.381 62.100 0.063 0.000 1.159 52 T CB -0.435 68.428 68.868 -0.008 0.000 0.863 52 T HN 0.314 nan 8.240 nan 0.000 0.434 53 S N 0.760 116.528 115.700 0.113 0.000 2.370 53 S HA -0.065 4.412 4.470 0.011 0.000 0.226 53 S C 1.607 176.304 174.600 0.163 0.000 1.033 53 S CA 1.012 59.281 58.200 0.115 0.000 1.011 53 S CB -0.519 62.753 63.200 0.120 0.000 0.852 53 S HN 0.455 nan 8.310 nan 0.000 0.457 54 F N 2.468 122.465 119.950 0.078 0.000 2.014 54 F HA -0.074 4.460 4.527 0.011 0.000 0.295 54 F C 1.894 177.697 175.800 0.006 0.000 1.145 54 F CA 1.318 59.363 58.000 0.075 0.000 1.178 54 F CB -0.810 38.260 39.000 0.117 0.000 0.972 54 F HN 0.065 nan 8.300 nan 0.000 0.476 55 L N 0.023 121.222 121.223 -0.041 0.000 2.089 55 L HA -0.298 4.049 4.340 0.011 0.000 0.213 55 L C 2.564 179.317 176.870 -0.195 0.000 1.079 55 L CA 1.260 55.983 54.840 -0.195 0.000 0.758 55 L CB -0.895 41.127 42.059 -0.062 0.000 0.891 55 L HN 0.290 nan 8.230 nan 0.000 0.433 56 L N -0.401 120.760 121.223 -0.104 0.000 2.131 56 L HA -0.172 4.175 4.340 0.011 0.000 0.210 56 L C 2.741 179.547 176.870 -0.107 0.000 1.092 56 L CA 1.478 56.265 54.840 -0.087 0.000 0.759 56 L CB -0.448 41.591 42.059 -0.034 0.000 0.903 56 L HN 0.437 nan 8.230 nan 0.000 0.435 57 S N -1.430 114.188 115.700 -0.136 0.000 2.522 57 S HA -0.048 4.428 4.470 0.011 0.000 0.227 57 S C 1.658 176.147 174.600 -0.185 0.000 0.986 57 S CA 0.349 58.471 58.200 -0.128 0.000 0.929 57 S CB -0.014 63.132 63.200 -0.091 0.000 0.769 57 S HN 0.267 nan 8.310 nan 0.000 0.529 58 K N 0.434 120.676 120.400 -0.263 0.000 2.358 58 K HA 0.381 4.708 4.320 0.011 0.000 0.197 58 K C 0.423 176.928 176.600 -0.160 0.000 1.025 58 K CA 0.243 56.385 56.287 -0.242 0.000 1.104 58 K CB 0.166 32.457 32.500 -0.348 0.000 0.855 58 K HN 0.517 nan 8.250 nan 0.000 0.531 59 M N 0.480 119.997 119.600 -0.140 0.000 2.705 59 M HA 0.146 4.632 4.480 0.011 0.000 0.387 59 M C 0.516 176.770 176.300 -0.077 0.000 1.204 59 M CA -0.103 55.131 55.300 -0.109 0.000 0.905 59 M CB 0.959 33.479 32.600 -0.134 0.000 1.394 59 M HN -0.169 nan 8.290 nan 0.000 0.515 60 E N 2.002 122.161 120.200 -0.069 0.000 2.147 60 E HA -0.202 4.155 4.350 0.011 0.000 0.199 60 E C 0.669 177.244 176.600 -0.042 0.000 1.005 60 E CA 1.463 57.832 56.400 -0.053 0.000 0.810 60 E CB -0.397 29.276 29.700 -0.045 0.000 0.736 60 E HN 0.789 nan 8.360 nan 0.000 0.460 61 N N -0.125 118.555 118.700 -0.033 0.000 2.376 61 N HA 0.167 4.914 4.740 0.011 0.000 0.249 61 N C -0.612 174.898 175.510 -0.000 0.000 1.140 61 N CA -0.269 52.770 53.050 -0.019 0.000 0.870 61 N CB 0.730 39.209 38.487 -0.012 0.000 1.124 61 N HN -0.202 nan 8.380 nan 0.000 0.505 62 V N 1.195 121.107 119.914 -0.004 0.000 2.459 62 V HA 0.227 4.353 4.120 0.011 0.000 0.295 62 V C -0.362 175.758 176.094 0.043 0.000 1.029 62 V CA -1.010 61.315 62.300 0.042 0.000 0.874 62 V CB 1.523 33.349 31.823 0.004 0.000 0.985 62 V HN 0.373 nan 8.190 nan 0.000 0.438 63 N N 3.956 122.708 118.700 0.086 0.000 2.439 63 N HA 0.307 5.053 4.740 0.011 0.000 0.249 63 N C 0.895 176.474 175.510 0.115 0.000 1.003 63 N CA -0.265 52.813 53.050 0.047 0.000 0.942 63 N CB 1.376 39.871 38.487 0.015 0.000 1.115 63 N HN 0.649 nan 8.380 nan 0.000 0.505 64 L N 1.972 123.233 121.223 0.064 0.000 2.197 64 L HA -0.203 4.143 4.340 0.011 0.000 0.215 64 L C 0.871 177.821 176.870 0.133 0.000 1.095 64 L CA 1.123 56.023 54.840 0.100 0.000 0.764 64 L CB -0.139 41.934 42.059 0.023 0.000 0.897 64 L HN 0.469 nan 8.230 nan 0.000 0.436 65 D N -0.480 119.957 120.400 0.062 0.000 2.348 65 D HA -0.125 4.521 4.640 0.011 0.000 0.216 65 D C 1.401 177.714 176.300 0.023 0.000 0.970 65 D CA 0.784 54.816 54.000 0.052 0.000 0.889 65 D CB -0.166 40.641 40.800 0.011 0.000 0.912 65 D HN 0.293 nan 8.370 nan 0.000 0.524 66 D N -0.692 119.695 120.400 -0.021 0.000 2.349 66 D HA -0.055 4.592 4.640 0.011 0.000 0.224 66 D C -0.100 175.864 176.300 -0.559 0.000 1.029 66 D CA 0.275 54.119 54.000 -0.261 0.000 0.879 66 D CB 0.135 40.733 40.800 -0.336 0.000 0.906 66 D HN 0.326 nan 8.370 nan 0.000 0.528 67 Y N 0.444 120.792 120.300 0.079 0.000 2.480 67 Y HA 0.245 4.802 4.550 0.011 0.000 0.356 67 Y C -2.187 173.862 175.900 0.249 0.000 0.922 67 Y CA -2.003 56.178 58.100 0.136 0.000 1.146 67 Y CB 1.029 39.542 38.460 0.089 0.000 1.185 67 Y HN -0.101 nan 8.280 nan 0.000 0.624 68 P HA 0.128 nan 4.420 nan 0.000 0.276 68 P C -0.414 177.006 177.300 0.199 0.000 1.252 68 P CA -0.198 63.067 63.100 0.275 0.000 0.802 68 P CB 1.816 33.619 31.700 0.172 0.000 1.035 69 D N -0.322 120.128 120.400 0.084 0.000 2.539 69 D HA 0.092 4.738 4.640 0.011 0.000 0.276 69 D C 0.627 176.918 176.300 -0.015 0.000 1.206 69 D CA -0.316 53.637 54.000 -0.079 0.000 1.081 69 D CB -0.577 40.009 40.800 -0.356 0.000 1.142 69 D HN 0.105 nan 8.370 nan 0.000 0.595 70 D N -0.927 119.443 120.400 -0.049 0.000 2.228 70 D HA -0.112 4.535 4.640 0.011 0.000 0.203 70 D C 1.269 177.568 176.300 -0.001 0.000 0.988 70 D CA 1.188 55.175 54.000 -0.022 0.000 0.864 70 D CB -0.176 40.602 40.800 -0.036 0.000 0.928 70 D HN 0.241 nan 8.370 nan 0.000 0.469 71 S N -1.514 114.188 115.700 0.005 0.000 2.556 71 S HA 0.319 4.795 4.470 0.011 0.000 0.216 71 S C 1.474 176.198 174.600 0.205 0.000 0.970 71 S CA 0.424 58.670 58.200 0.077 0.000 0.912 71 S CB 0.956 64.150 63.200 -0.008 0.000 0.790 71 S HN 0.422 nan 8.310 nan 0.000 0.504 72 G N 0.713 109.608 108.800 0.158 0.000 2.141 72 G HA2 -0.228 3.739 3.960 0.011 0.000 0.242 72 G HA3 -0.228 3.739 3.960 0.011 0.000 0.242 72 G C -0.343 174.653 174.900 0.160 0.000 0.982 72 G CA -0.395 44.782 45.100 0.129 0.000 0.662 72 G HN 0.416 nan 8.290 nan 0.000 0.527 73 W N 1.928 123.201 121.300 -0.045 0.000 2.331 73 W HA 0.609 5.275 4.660 0.010 0.000 0.306 73 W C 1.156 177.865 176.519 0.317 0.000 1.162 73 W CA 0.093 57.461 57.345 0.038 0.000 1.232 73 W CB 0.827 30.265 29.460 -0.037 0.000 1.235 73 W HN 0.403 nan 8.180 nan 0.000 0.479 74 T N 0.790 115.760 114.554 0.693 0.000 2.862 74 T HA 0.363 4.719 4.350 0.011 0.000 0.276 74 T C -1.907 173.051 174.700 0.429 0.000 0.974 74 T CA -1.864 60.566 62.100 0.548 0.000 0.966 74 T CB 1.708 70.779 68.868 0.340 0.000 1.072 74 T HN 0.075 nan 8.240 nan 0.000 0.538 75 P HA 0.087 nan 4.420 nan 0.000 0.226 75 P C 0.899 178.284 177.300 0.141 0.000 1.153 75 P CA 0.269 63.357 63.100 -0.019 0.000 0.777 75 P CB -0.095 31.454 31.700 -0.252 0.000 0.794 76 F N -0.365 119.582 119.950 -0.006 0.000 2.206 76 F HA -0.138 4.396 4.527 0.012 0.000 0.298 76 F C 2.332 178.106 175.800 -0.042 0.000 1.090 76 F CA 1.494 59.466 58.000 -0.046 0.000 1.323 76 F CB -0.609 38.328 39.000 -0.104 0.000 1.028 76 F HN 0.019 nan 8.300 nan 0.000 0.492 77 H N 0.112 119.191 119.070 0.015 0.000 2.352 77 H HA -0.131 4.432 4.556 0.011 0.000 0.299 77 H C 2.551 177.857 175.328 -0.038 0.000 1.097 77 H CA 2.083 58.026 56.048 -0.174 0.000 1.311 77 H CB -0.538 29.022 29.762 -0.336 0.000 1.377 77 H HN 0.301 nan 8.280 nan 0.000 0.504 78 I N 0.493 121.256 120.570 0.321 0.000 2.226 78 I HA -0.245 3.932 4.170 0.011 0.000 0.245 78 I C 2.829 179.013 176.117 0.112 0.000 1.100 78 I CA 0.875 62.370 61.300 0.324 0.000 1.374 78 I CB -0.384 37.770 38.000 0.256 0.000 1.057 78 I HN 0.154 nan 8.210 nan 0.000 0.413 79 A N 0.330 123.136 122.820 -0.024 0.000 1.851 79 A HA -0.267 4.060 4.320 0.011 0.000 0.216 79 A C 2.449 179.936 177.584 -0.162 0.000 1.195 79 A CA 2.072 54.035 52.037 -0.124 0.000 0.622 79 A CB -1.364 17.520 19.000 -0.193 0.000 0.831 79 A HN 0.542 nan 8.150 nan 0.000 0.444 80 C N -0.878 118.247 119.300 -0.292 0.000 2.410 80 C HA -0.040 4.427 4.460 0.011 0.000 0.281 80 C C 3.275 178.322 174.990 0.095 0.000 1.318 80 C CA 1.428 60.335 59.018 -0.185 0.000 1.776 80 C CB -1.261 26.290 27.740 -0.315 0.000 1.942 80 C HN 0.690 nan 8.230 nan 0.000 0.508 81 S N -0.046 115.743 115.700 0.148 0.000 2.425 81 S HA -0.043 4.434 4.470 0.011 0.000 0.225 81 S C 1.750 176.626 174.600 0.460 0.000 1.024 81 S CA 1.092 59.487 58.200 0.325 0.000 0.951 81 S CB -0.022 63.414 63.200 0.394 0.000 0.796 81 S HN 0.414 nan 8.310 nan 0.000 0.498 82 V N 0.852 120.905 119.914 0.232 0.000 2.667 82 V HA 0.171 4.298 4.120 0.011 0.000 0.252 82 V C 1.930 177.937 176.094 -0.146 0.000 1.065 82 V CA 1.089 63.469 62.300 0.134 0.000 1.083 82 V CB -1.065 30.765 31.823 0.012 0.000 0.692 82 V HN 0.709 nan 8.190 nan 0.000 0.468 83 G N 1.026 109.577 108.800 -0.414 0.000 2.132 83 G HA2 -0.309 3.658 3.960 0.011 0.000 0.234 83 G HA3 -0.309 3.658 3.960 0.011 0.000 0.234 83 G C 0.055 174.503 174.900 -0.754 0.000 0.989 83 G CA 0.244 44.584 45.100 -1.267 0.000 0.676 83 G HN 0.603 nan 8.290 nan 0.000 0.522 84 N N 0.229 118.692 118.700 -0.395 0.000 2.469 84 N HA 0.462 5.208 4.740 0.011 0.000 0.239 84 N C 1.604 176.991 175.510 -0.205 0.000 1.053 84 N CA -0.698 52.205 53.050 -0.245 0.000 0.937 84 N CB 0.364 38.791 38.487 -0.100 0.000 1.163 84 N HN 0.156 nan 8.380 nan 0.000 0.509 85 L N 3.690 124.786 121.223 -0.213 0.000 2.127 85 L HA -0.160 4.187 4.340 0.011 0.000 0.211 85 L C 1.831 178.580 176.870 -0.203 0.000 1.089 85 L CA 1.732 56.441 54.840 -0.220 0.000 0.757 85 L CB -0.267 41.684 42.059 -0.181 0.000 0.899 85 L HN 0.629 nan 8.230 nan 0.000 0.434 86 E N -0.454 119.676 120.200 -0.117 0.000 2.007 86 E HA -0.184 4.172 4.350 0.011 0.000 0.194 86 E C 2.283 178.853 176.600 -0.050 0.000 0.999 86 E CA 1.733 58.096 56.400 -0.063 0.000 0.811 86 E CB -0.939 28.765 29.700 0.007 0.000 0.762 86 E HN 0.417 nan 8.360 nan 0.000 0.450 87 V N 1.722 121.620 119.914 -0.027 0.000 2.324 87 V HA -0.233 3.894 4.120 0.011 0.000 0.250 87 V C 2.695 178.764 176.094 -0.040 0.000 1.060 87 V CA 1.575 63.847 62.300 -0.045 0.000 1.042 87 V CB -0.735 31.023 31.823 -0.108 0.000 0.650 87 V HN 0.043 nan 8.190 nan 0.000 0.450 88 V N -0.515 119.337 119.914 -0.104 0.000 2.332 88 V HA -0.252 3.874 4.120 0.011 0.000 0.248 88 V C 2.616 178.694 176.094 -0.026 0.000 1.055 88 V CA 1.836 64.088 62.300 -0.080 0.000 1.038 88 V CB -0.694 30.984 31.823 -0.242 0.000 0.651 88 V HN 0.484 nan 8.190 nan 0.000 0.450 89 K N 0.761 121.028 120.400 -0.223 0.000 1.985 89 K HA -0.147 4.180 4.320 0.011 0.000 0.210 89 K C 2.548 179.169 176.600 0.035 0.000 1.047 89 K CA 1.868 58.030 56.287 -0.209 0.000 0.932 89 K CB -0.833 31.524 32.500 -0.238 0.000 0.716 89 K HN 0.660 nan 8.250 nan 0.000 0.439 90 S N 1.440 117.153 115.700 0.021 0.000 2.387 90 S HA -0.135 4.342 4.470 0.011 0.000 0.230 90 S C 2.181 176.822 174.600 0.069 0.000 1.035 90 S CA 1.133 59.359 58.200 0.044 0.000 1.014 90 S CB -0.642 62.577 63.200 0.031 0.000 0.836 90 S HN 0.228 nan 8.310 nan 0.000 0.466 91 L N -1.017 120.278 121.223 0.120 0.000 2.240 91 L HA 0.078 4.425 4.340 0.011 0.000 0.211 91 L C 2.576 179.520 176.870 0.123 0.000 1.106 91 L CA 1.192 56.116 54.840 0.141 0.000 0.793 91 L CB -0.497 41.720 42.059 0.263 0.000 0.927 91 L HN 0.319 nan 8.230 nan 0.000 0.446 92 Y N 0.759 121.095 120.300 0.061 0.000 2.286 92 Y HA -0.108 4.449 4.550 0.012 0.000 0.293 92 Y C 1.075 176.978 175.900 0.005 0.000 1.124 92 Y CA 0.529 58.631 58.100 0.002 0.000 1.178 92 Y CB 0.040 38.644 38.460 0.240 0.000 1.010 92 Y HN 0.138 nan 8.280 nan 0.000 0.536 93 D N 1.718 122.126 120.400 0.014 0.000 2.517 93 D HA 0.239 4.886 4.640 0.011 0.000 0.220 93 D C -0.680 175.567 176.300 -0.089 0.000 1.158 93 D CA 0.058 54.017 54.000 -0.067 0.000 0.992 93 D CB -0.144 40.679 40.800 0.038 0.000 1.058 93 D HN 0.183 nan 8.370 nan 0.000 0.516 94 R N 2.539 122.943 120.500 -0.160 0.000 2.764 94 R HA 0.281 4.627 4.340 0.011 0.000 0.270 94 R C -1.866 174.352 176.300 -0.137 0.000 1.014 94 R CA -1.654 54.375 56.100 -0.118 0.000 0.904 94 R CB 0.787 31.025 30.300 -0.105 0.000 1.236 94 R HN 0.020 nan 8.270 nan 0.000 0.466 95 P HA -0.175 nan 4.420 nan 0.000 0.217 95 P C -0.242 176.994 177.300 -0.107 0.000 1.162 95 P CA 1.385 64.432 63.100 -0.088 0.000 0.901 95 P CB 0.196 31.859 31.700 -0.062 0.000 0.793 96 L N -0.723 120.435 121.223 -0.108 0.000 2.275 96 L HA 0.261 4.607 4.340 0.011 0.000 0.288 96 L C 0.516 177.281 176.870 -0.175 0.000 1.046 96 L CA -0.664 54.108 54.840 -0.114 0.000 0.805 96 L CB 1.228 43.242 42.059 -0.075 0.000 1.193 96 L HN -0.162 nan 8.230 nan 0.000 0.426 97 K N 4.114 124.388 120.400 -0.209 0.000 2.095 97 K HA 0.533 4.860 4.320 0.011 0.000 0.252 97 K C -2.359 174.112 176.600 -0.215 0.000 0.977 97 K CA -1.507 54.592 56.287 -0.314 0.000 0.900 97 K CB 1.062 33.325 32.500 -0.395 0.000 1.060 97 K HN 0.348 nan 8.250 nan 0.000 0.449 98 P HA 0.087 nan 4.420 nan 0.000 0.287 98 P C -1.254 175.978 177.300 -0.113 0.000 1.270 98 P CA -0.460 62.513 63.100 -0.212 0.000 0.844 98 P CB 0.933 32.371 31.700 -0.437 0.000 1.068 99 D N 1.916 122.277 120.400 -0.066 0.000 2.342 99 D HA 0.035 4.681 4.640 0.011 0.000 0.260 99 D C 1.267 177.566 176.300 -0.002 0.000 1.278 99 D CA -0.004 53.984 54.000 -0.019 0.000 0.910 99 D CB 0.059 40.857 40.800 -0.004 0.000 1.079 99 D HN 0.208 nan 8.370 nan 0.000 0.496 100 L N 3.241 124.475 121.223 0.017 0.000 2.265 100 L HA -0.123 4.223 4.340 0.011 0.000 0.215 100 L C 1.341 178.253 176.870 0.069 0.000 1.117 100 L CA 0.618 55.496 54.840 0.062 0.000 0.782 100 L CB -0.282 41.791 42.059 0.023 0.000 0.914 100 L HN 0.393 nan 8.230 nan 0.000 0.441 101 N N 0.282 119.012 118.700 0.050 0.000 2.313 101 N HA 0.006 4.752 4.740 0.011 0.000 0.207 101 N C 0.336 175.896 175.510 0.084 0.000 1.141 101 N CA 0.202 53.292 53.050 0.066 0.000 0.830 101 N CB 0.192 38.707 38.487 0.048 0.000 1.008 101 N HN 0.293 nan 8.380 nan 0.000 0.481 102 K N 1.923 122.377 120.400 0.090 0.000 2.379 102 K HA 0.136 4.462 4.320 0.011 0.000 0.284 102 K C 0.254 176.979 176.600 0.210 0.000 1.044 102 K CA -0.192 56.168 56.287 0.121 0.000 0.974 102 K CB 0.476 33.042 32.500 0.110 0.000 0.962 102 K HN 0.145 nan 8.250 nan 0.000 0.474 103 I N 0.803 121.444 120.570 0.119 0.000 2.577 103 I HA 0.379 4.555 4.170 0.011 0.000 0.305 103 I C 0.490 176.558 176.117 -0.081 0.000 0.986 103 I CA -0.873 60.440 61.300 0.023 0.000 1.189 103 I CB 1.647 39.634 38.000 -0.021 0.000 1.355 103 I HN 0.595 nan 8.210 nan 0.000 0.476 104 T N 0.189 114.567 114.554 -0.292 0.000 2.771 104 T HA 0.232 4.589 4.350 0.011 0.000 0.290 104 T C 0.857 175.495 174.700 -0.103 0.000 1.005 104 T CA -0.502 61.419 62.100 -0.300 0.000 0.944 104 T CB 0.419 68.990 68.868 -0.494 0.000 1.147 104 T HN 0.667 nan 8.240 nan 0.000 0.534 105 N N 0.159 118.849 118.700 -0.017 0.000 2.520 105 N HA -0.029 4.718 4.740 0.011 0.000 0.185 105 N C 1.338 176.834 175.510 -0.022 0.000 1.068 105 N CA 0.563 53.609 53.050 -0.007 0.000 0.911 105 N CB -0.350 38.151 38.487 0.022 0.000 0.961 105 N HN 0.532 nan 8.380 nan 0.000 0.446 106 Q N -0.745 119.047 119.800 -0.013 0.000 2.280 106 Q HA 0.313 4.660 4.340 0.011 0.000 0.201 106 Q C 0.960 176.905 176.000 -0.093 0.000 0.890 106 Q CA 0.166 55.960 55.803 -0.014 0.000 0.947 106 Q CB 0.116 28.907 28.738 0.090 0.000 1.081 106 Q HN 0.324 nan 8.270 nan 0.000 0.502 107 G N 0.107 108.837 108.800 -0.116 0.000 2.148 107 G HA2 -0.262 3.705 3.960 0.011 0.000 0.254 107 G HA3 -0.262 3.705 3.960 0.011 0.000 0.254 107 G C 0.208 174.981 174.900 -0.211 0.000 0.981 107 G CA 0.349 45.367 45.100 -0.138 0.000 0.670 107 G HN 0.527 nan 8.290 nan 0.000 0.528 108 V N -0.655 119.099 119.914 -0.266 0.000 2.743 108 V HA 0.932 5.058 4.120 0.011 0.000 0.301 108 V C 0.611 176.600 176.094 -0.175 0.000 1.057 108 V CA 0.432 62.485 62.300 -0.410 0.000 1.006 108 V CB 1.557 33.174 31.823 -0.342 0.000 1.024 108 V HN 1.141 nan 8.190 nan 0.000 0.473 109 T N 0.783 115.414 114.554 0.128 0.000 2.923 109 T HA 0.296 4.653 4.350 0.011 0.000 0.281 109 T C 1.066 175.871 174.700 0.175 0.000 0.995 109 T CA 0.150 62.389 62.100 0.231 0.000 0.985 109 T CB 1.003 70.041 68.868 0.284 0.000 1.114 109 T HN 0.835 nan 8.240 nan 0.000 0.548 110 C N 0.145 119.535 119.300 0.150 0.000 2.425 110 C HA -0.015 4.452 4.460 0.011 0.000 0.277 110 C C 2.642 177.648 174.990 0.026 0.000 1.280 110 C CA 0.494 59.535 59.018 0.039 0.000 1.744 110 C CB -1.681 26.027 27.740 -0.052 0.000 1.989 110 C HN 0.858 nan 8.230 nan 0.000 0.491 111 L N 0.183 121.426 121.223 0.033 0.000 2.056 111 L HA -0.106 4.241 4.340 0.011 0.000 0.207 111 L C 2.319 179.165 176.870 -0.041 0.000 1.078 111 L CA 2.034 56.858 54.840 -0.027 0.000 0.749 111 L CB -1.020 40.991 42.059 -0.079 0.000 0.901 111 L HN 0.394 nan 8.230 nan 0.000 0.433 112 H N -0.786 118.277 119.070 -0.011 0.000 2.289 112 H HA -0.197 4.365 4.556 0.011 0.000 0.296 112 H C 2.182 177.494 175.328 -0.026 0.000 1.091 112 H CA 2.532 58.572 56.048 -0.013 0.000 1.274 112 H CB -0.367 29.387 29.762 -0.014 0.000 1.364 112 H HN 0.286 nan 8.280 nan 0.000 0.490 113 L N -0.420 120.863 121.223 0.101 0.000 2.046 113 L HA -0.197 4.149 4.340 0.011 0.000 0.208 113 L C 2.733 179.622 176.870 0.031 0.000 1.077 113 L CA 0.943 55.813 54.840 0.050 0.000 0.747 113 L CB -0.533 41.526 42.059 0.001 0.000 0.896 113 L HN 0.362 nan 8.230 nan 0.000 0.432 114 A N -0.172 122.678 122.820 0.051 0.000 1.841 114 A HA -0.122 4.204 4.320 0.011 0.000 0.214 114 A C 2.314 179.887 177.584 -0.018 0.000 1.195 114 A CA 1.586 53.680 52.037 0.094 0.000 0.611 114 A CB -0.913 18.155 19.000 0.112 0.000 0.835 114 A HN 0.137 nan 8.150 nan 0.000 0.443 115 V N 0.311 120.210 119.914 -0.026 0.000 2.392 115 V HA -0.220 3.907 4.120 0.011 0.000 0.249 115 V C 2.755 178.798 176.094 -0.084 0.000 1.059 115 V CA 1.977 64.251 62.300 -0.044 0.000 1.051 115 V CB -1.502 30.287 31.823 -0.057 0.000 0.658 115 V HN 0.640 nan 8.190 nan 0.000 0.455 116 G N -0.549 108.198 108.800 -0.087 0.000 2.432 116 G HA2 -0.208 3.759 3.960 0.011 0.000 0.219 116 G HA3 -0.208 3.759 3.960 0.011 0.000 0.219 116 G C 1.488 176.258 174.900 -0.217 0.000 1.135 116 G CA 0.444 45.482 45.100 -0.103 0.000 0.767 116 G HN 0.499 nan 8.290 nan 0.000 0.550 117 K N -0.011 120.140 120.400 -0.416 0.000 2.410 117 K HA 0.184 4.511 4.320 0.011 0.000 0.200 117 K C 0.296 176.344 176.600 -0.919 0.000 1.023 117 K CA -0.181 55.641 56.287 -0.776 0.000 1.149 117 K CB 0.313 32.086 32.500 -1.212 0.000 0.859 117 K HN 0.149 nan 8.250 nan 0.000 0.514 118 K N -0.334 119.801 120.400 -0.442 0.000 3.129 118 K HA -0.167 4.159 4.320 0.011 0.000 0.273 118 K C -1.193 175.452 176.600 0.075 0.000 1.123 118 K CA 0.586 56.774 56.287 -0.166 0.000 0.800 118 K CB -1.650 30.771 32.500 -0.132 0.000 1.238 118 K HN 0.338 nan 8.250 nan 0.000 0.492 119 W N 1.203 122.542 121.300 0.065 0.000 2.430 119 W HA 0.171 4.839 4.660 0.013 0.000 0.380 119 W C 1.335 177.896 176.519 0.070 0.000 1.045 119 W CA -1.288 56.093 57.345 0.059 0.000 1.547 119 W CB -0.076 29.393 29.460 0.015 0.000 1.554 119 W HN 0.160 nan 8.180 nan 0.000 0.378 120 F N 2.292 122.382 119.950 0.233 0.000 2.186 120 F HA -0.204 4.330 4.527 0.011 0.000 0.299 120 F C 1.844 177.710 175.800 0.110 0.000 1.090 120 F CA 1.829 59.905 58.000 0.127 0.000 1.307 120 F CB 0.167 39.220 39.000 0.089 0.000 1.019 120 F HN 0.125 nan 8.300 nan 0.000 0.489 121 E N 0.251 120.518 120.200 0.111 0.000 2.031 121 E HA -0.172 4.185 4.350 0.011 0.000 0.193 121 E C 2.306 178.882 176.600 -0.040 0.000 0.994 121 E CA 1.756 58.163 56.400 0.011 0.000 0.800 121 E CB -1.240 28.490 29.700 0.050 0.000 0.752 121 E HN 0.269 nan 8.360 nan 0.000 0.447 122 V N 1.209 121.128 119.914 0.007 0.000 2.287 122 V HA -0.288 3.838 4.120 0.011 0.000 0.248 122 V C 2.246 178.366 176.094 0.044 0.000 1.053 122 V CA 2.105 64.425 62.300 0.033 0.000 1.027 122 V CB -0.785 31.057 31.823 0.032 0.000 0.646 122 V HN 0.223 nan 8.190 nan 0.000 0.447 123 S N -0.617 115.069 115.700 -0.024 0.000 2.365 123 S HA -0.367 4.109 4.470 0.011 0.000 0.225 123 S C 2.011 176.508 174.600 -0.173 0.000 1.039 123 S CA 2.170 60.314 58.200 -0.095 0.000 1.033 123 S CB -0.419 62.704 63.200 -0.128 0.000 0.887 123 S HN 0.699 nan 8.310 nan 0.000 0.447 124 Q N -0.034 119.580 119.800 -0.311 0.000 2.061 124 Q HA -0.182 4.164 4.340 0.011 0.000 0.204 124 Q C 1.934 177.858 176.000 -0.127 0.000 0.984 124 Q CA 1.683 57.308 55.803 -0.296 0.000 0.846 124 Q CB -0.306 28.180 28.738 -0.419 0.000 0.902 124 Q HN 0.534 nan 8.270 nan 0.000 0.421 125 F N 0.897 120.739 119.950 -0.181 0.000 2.043 125 F HA -0.281 4.253 4.527 0.011 0.000 0.297 125 F C 1.674 177.377 175.800 -0.162 0.000 1.121 125 F CA 1.798 59.711 58.000 -0.146 0.000 1.199 125 F CB -0.478 38.445 39.000 -0.128 0.000 0.968 125 F HN 0.089 nan 8.300 nan 0.000 0.478 126 L N 0.120 121.225 121.223 -0.197 0.000 1.990 126 L HA -0.292 4.055 4.340 0.011 0.000 0.213 126 L C 2.593 179.285 176.870 -0.296 0.000 1.072 126 L CA 2.020 56.694 54.840 -0.276 0.000 0.755 126 L CB -1.045 40.973 42.059 -0.068 0.000 0.889 126 L HN 0.232 nan 8.230 nan 0.000 0.432 127 I N -0.350 120.094 120.570 -0.210 0.000 2.226 127 I HA -0.274 3.902 4.170 0.011 0.000 0.245 127 I C 2.628 178.627 176.117 -0.196 0.000 1.100 127 I CA 1.109 62.304 61.300 -0.174 0.000 1.374 127 I CB -0.269 37.646 38.000 -0.142 0.000 1.057 127 I HN 0.260 nan 8.210 nan 0.000 0.413 128 E N 1.384 121.444 120.200 -0.234 0.000 2.097 128 E HA -0.211 4.145 4.350 0.011 0.000 0.196 128 E C 1.459 177.906 176.600 -0.255 0.000 1.000 128 E CA 1.407 57.678 56.400 -0.215 0.000 0.804 128 E CB -0.159 29.416 29.700 -0.207 0.000 0.740 128 E HN 0.401 nan 8.360 nan 0.000 0.454 129 N N -1.071 117.378 118.700 -0.419 0.000 2.313 129 N HA 0.091 4.838 4.740 0.011 0.000 0.207 129 N C 0.387 175.764 175.510 -0.222 0.000 1.141 129 N CA 0.778 53.602 53.050 -0.376 0.000 0.830 129 N CB 1.111 39.158 38.487 -0.733 0.000 1.008 129 N HN 0.298 nan 8.380 nan 0.000 0.481 130 G N 0.103 108.798 108.800 -0.175 0.000 2.184 130 G HA2 -0.216 3.750 3.960 0.011 0.000 0.206 130 G HA3 -0.216 3.750 3.960 0.011 0.000 0.206 130 G C 0.205 175.053 174.900 -0.086 0.000 0.995 130 G CA -0.055 44.983 45.100 -0.104 0.000 0.651 130 G HN 0.511 nan 8.290 nan 0.000 0.511 131 A N 0.380 123.134 122.820 -0.110 0.000 2.440 131 A HA 0.713 5.040 4.320 0.011 0.000 0.251 131 A C 0.906 178.456 177.584 -0.056 0.000 1.089 131 A CA 1.105 53.102 52.037 -0.068 0.000 0.779 131 A CB 0.666 19.623 19.000 -0.071 0.000 1.022 131 A HN 1.530 nan 8.150 nan 0.000 0.492 132 S N 0.384 116.068 115.700 -0.027 0.000 2.592 132 S HA 0.294 4.770 4.470 0.011 0.000 0.271 132 S C 0.926 175.500 174.600 -0.043 0.000 1.326 132 S CA 0.021 58.208 58.200 -0.021 0.000 1.024 132 S CB 0.776 63.986 63.200 0.017 0.000 0.921 132 S HN 1.672 nan 8.310 nan 0.000 0.527 133 V N 2.725 122.603 119.914 -0.062 0.000 3.483 133 V HA 0.490 4.617 4.120 0.011 0.000 0.301 133 V C 0.988 177.030 176.094 -0.086 0.000 1.389 133 V CA 0.063 62.300 62.300 -0.105 0.000 1.101 133 V CB -0.468 31.272 31.823 -0.138 0.000 0.971 133 V HN 0.788 nan 8.190 nan 0.000 0.434 134 R N 0.309 120.809 120.500 -0.000 0.000 2.432 134 R HA 0.511 4.858 4.340 0.011 0.000 0.260 134 R C 0.056 176.525 176.300 0.281 0.000 0.935 134 R CA -0.198 55.975 56.100 0.122 0.000 1.080 134 R CB 0.449 30.851 30.300 0.170 0.000 1.155 134 R HN 0.439 nan 8.270 nan 0.000 0.531 135 I N 2.528 123.216 120.570 0.197 0.000 2.421 135 I HA 0.014 4.191 4.170 0.011 0.000 0.291 135 I C 0.056 176.369 176.117 0.326 0.000 1.089 135 I CA 0.179 61.622 61.300 0.237 0.000 1.354 135 I CB 0.563 38.690 38.000 0.212 0.000 1.413 135 I HN -0.150 nan 8.210 nan 0.000 0.513 136 K N 5.940 126.488 120.400 0.246 0.000 2.297 136 K HA 0.140 4.466 4.320 0.011 0.000 0.286 136 K C -0.202 176.439 176.600 0.069 0.000 1.053 136 K CA -0.689 55.715 56.287 0.196 0.000 0.940 136 K CB 0.669 33.236 32.500 0.110 0.000 1.019 136 K HN 0.518 nan 8.250 nan 0.000 0.475 137 D N 2.022 122.421 120.400 -0.000 0.000 2.425 137 D HA 0.013 4.660 4.640 0.011 0.000 0.274 137 D C 0.719 176.932 176.300 -0.144 0.000 1.242 137 D CA -0.450 53.468 54.000 -0.137 0.000 1.060 137 D CB 0.415 41.064 40.800 -0.252 0.000 1.112 137 D HN 0.126 nan 8.370 nan 0.000 0.561 138 K N -1.659 118.596 120.400 -0.242 0.000 2.281 138 K HA -0.004 4.323 4.320 0.011 0.000 0.203 138 K C 0.609 176.764 176.600 -0.742 0.000 1.046 138 K CA 0.965 56.957 56.287 -0.492 0.000 0.938 138 K CB -0.312 31.792 32.500 -0.660 0.000 0.737 138 K HN 0.345 nan 8.250 nan 0.000 0.458 139 F N 0.290 120.184 119.950 -0.093 0.000 2.772 139 F HA 0.268 4.802 4.527 0.013 0.000 0.302 139 F C -0.192 175.542 175.800 -0.110 0.000 1.136 139 F CA -0.555 57.386 58.000 -0.098 0.000 1.322 139 F CB -0.529 38.408 39.000 -0.104 0.000 0.967 139 F HN -0.010 nan 8.300 nan 0.000 0.513 140 N N 1.680 120.363 118.700 -0.029 0.000 2.727 140 N HA -0.237 4.510 4.740 0.011 0.000 0.249 140 N C -0.446 175.039 175.510 -0.043 0.000 1.048 140 N CA 0.300 53.340 53.050 -0.018 0.000 0.714 140 N CB -0.608 37.864 38.487 -0.026 0.000 0.959 140 N HN 0.532 nan 8.380 nan 0.000 0.544 141 Q N 0.656 120.439 119.800 -0.030 0.000 2.337 141 Q HA 0.615 4.962 4.340 0.011 0.000 0.266 141 Q C 0.274 176.455 176.000 0.303 0.000 1.023 141 Q CA -0.640 55.077 55.803 -0.143 0.000 0.829 141 Q CB 2.004 30.646 28.738 -0.160 0.000 1.306 141 Q HN 0.355 nan 8.270 nan 0.000 0.449 142 I N -1.331 119.542 120.570 0.504 0.000 3.062 142 I HA 0.488 4.665 4.170 0.011 0.000 0.316 142 I C -2.058 174.134 176.117 0.125 0.000 1.041 142 I CA -3.014 58.506 61.300 0.367 0.000 1.069 142 I CB 1.082 39.247 38.000 0.275 0.000 1.300 142 I HN 0.315 nan 8.210 nan 0.000 0.518 143 P HA -0.165 nan 4.420 nan 0.000 0.217 143 P C 1.732 178.978 177.300 -0.090 0.000 1.148 143 P CA 0.962 63.911 63.100 -0.253 0.000 0.828 143 P CB 0.070 31.572 31.700 -0.329 0.000 0.783 144 L N -1.173 119.996 121.223 -0.090 0.000 2.131 144 L HA -0.191 4.155 4.340 0.011 0.000 0.210 144 L C 2.000 178.811 176.870 -0.097 0.000 1.092 144 L CA 2.032 56.795 54.840 -0.129 0.000 0.759 144 L CB -1.317 40.610 42.059 -0.220 0.000 0.903 144 L HN 0.059 nan 8.230 nan 0.000 0.435 145 H N -0.887 118.162 119.070 -0.035 0.000 2.353 145 H HA -0.054 4.508 4.556 0.010 0.000 0.300 145 H C 2.369 177.603 175.328 -0.157 0.000 1.090 145 H CA 1.943 57.935 56.048 -0.093 0.000 1.327 145 H CB -0.002 29.684 29.762 -0.127 0.000 1.383 145 H HN 0.283 nan 8.280 nan 0.000 0.508 146 R N 0.075 120.594 120.500 0.032 0.000 2.066 146 R HA -0.024 4.323 4.340 0.011 0.000 0.232 146 R C 2.571 178.869 176.300 -0.003 0.000 1.131 146 R CA 0.911 57.011 56.100 0.001 0.000 0.955 146 R CB -0.268 30.042 30.300 0.017 0.000 0.851 146 R HN 0.292 nan 8.270 nan 0.000 0.432 147 A N 1.466 124.275 122.820 -0.019 0.000 1.883 147 A HA -0.176 4.151 4.320 0.011 0.000 0.217 147 A C 2.385 179.962 177.584 -0.012 0.000 1.186 147 A CA 1.906 53.927 52.037 -0.026 0.000 0.624 147 A CB -0.736 18.242 19.000 -0.038 0.000 0.822 147 A HN 0.415 nan 8.150 nan 0.000 0.444 148 A N -1.071 121.759 122.820 0.016 0.000 1.972 148 A HA -0.071 4.256 4.320 0.011 0.000 0.219 148 A C 2.451 180.136 177.584 0.169 0.000 1.169 148 A CA 2.098 54.178 52.037 0.073 0.000 0.635 148 A CB -0.800 18.257 19.000 0.094 0.000 0.810 148 A HN 0.583 nan 8.150 nan 0.000 0.446 149 S N -0.353 115.451 115.700 0.173 0.000 2.406 149 S HA -0.090 4.386 4.470 0.011 0.000 0.228 149 S C 1.706 176.468 174.600 0.270 0.000 1.020 149 S CA 1.583 59.943 58.200 0.267 0.000 0.965 149 S CB -0.478 62.837 63.200 0.192 0.000 0.798 149 S HN 0.885 nan 8.310 nan 0.000 0.488 150 V N -1.606 118.364 119.914 0.093 0.000 3.649 150 V HA 0.506 4.633 4.120 0.011 0.000 0.275 150 V C 1.426 177.324 176.094 -0.328 0.000 1.281 150 V CA 0.481 62.789 62.300 0.014 0.000 1.143 150 V CB -0.982 30.817 31.823 -0.040 0.000 0.892 150 V HN 0.576 nan 8.190 nan 0.000 0.441 151 G N 0.775 109.262 108.800 -0.523 0.000 2.198 151 G HA2 -0.293 3.673 3.960 0.011 0.000 0.260 151 G HA3 -0.293 3.673 3.960 0.011 0.000 0.260 151 G C 0.331 175.011 174.900 -0.366 0.000 1.025 151 G CA 0.556 45.142 45.100 -0.856 0.000 0.769 151 G HN 1.091 nan 8.290 nan 0.000 0.507 152 S N 0.078 115.663 115.700 -0.192 0.000 2.494 152 S HA 0.420 4.896 4.470 0.011 0.000 0.312 152 S C 1.933 176.500 174.600 -0.055 0.000 1.121 152 S CA -0.454 57.685 58.200 -0.102 0.000 1.068 152 S CB 0.068 63.238 63.200 -0.049 0.000 1.141 152 S HN 0.318 nan 8.310 nan 0.000 0.527 153 L N 5.794 126.984 121.223 -0.054 0.000 2.081 153 L HA -0.104 4.242 4.340 0.011 0.000 0.212 153 L C 2.386 179.255 176.870 -0.000 0.000 1.080 153 L CA 1.830 56.662 54.840 -0.012 0.000 0.754 153 L CB -0.727 41.324 42.059 -0.014 0.000 0.893 153 L HN 0.628 nan 8.230 nan 0.000 0.433 154 K N -1.133 119.243 120.400 -0.041 0.000 2.026 154 K HA -0.137 4.189 4.320 0.011 0.000 0.208 154 K C 1.947 178.612 176.600 0.109 0.000 1.048 154 K CA 0.877 57.127 56.287 -0.061 0.000 0.929 154 K CB -0.384 31.935 32.500 -0.302 0.000 0.713 154 K HN 0.143 nan 8.250 nan 0.000 0.439 155 L N 1.303 122.608 121.223 0.136 0.000 2.141 155 L HA -0.077 4.270 4.340 0.011 0.000 0.209 155 L C 2.210 179.111 176.870 0.052 0.000 1.094 155 L CA 1.398 56.334 54.840 0.161 0.000 0.763 155 L CB -0.774 41.347 42.059 0.104 0.000 0.908 155 L HN 0.199 nan 8.230 nan 0.000 0.437 156 I N -0.816 119.764 120.570 0.016 0.000 2.394 156 I HA -0.231 3.946 4.170 0.011 0.000 0.251 156 I C 2.376 178.458 176.117 -0.058 0.000 1.136 156 I CA 0.767 62.044 61.300 -0.039 0.000 1.425 156 I CB -0.114 37.885 38.000 -0.002 0.000 1.079 156 I HN 0.290 nan 8.210 nan 0.000 0.425 157 E N 0.525 120.756 120.200 0.052 0.000 2.047 157 E HA -0.205 4.151 4.350 0.011 0.000 0.191 157 E C 2.129 178.764 176.600 0.058 0.000 0.987 157 E CA 1.043 57.510 56.400 0.113 0.000 0.799 157 E CB -0.291 29.492 29.700 0.138 0.000 0.752 157 E HN 0.302 nan 8.360 nan 0.000 0.449 158 L N 1.201 122.476 121.223 0.086 0.000 1.976 158 L HA -0.162 4.185 4.340 0.011 0.000 0.209 158 L C 2.346 179.189 176.870 -0.045 0.000 1.071 158 L CA 1.563 56.439 54.840 0.059 0.000 0.746 158 L CB -0.756 41.366 42.059 0.105 0.000 0.890 158 L HN 0.059 nan 8.230 nan 0.000 0.432 159 L N -1.374 119.797 121.223 -0.086 0.000 2.042 159 L HA -0.280 4.067 4.340 0.011 0.000 0.210 159 L C 2.519 179.254 176.870 -0.226 0.000 1.076 159 L CA 1.354 56.103 54.840 -0.151 0.000 0.749 159 L CB -0.804 41.160 42.059 -0.159 0.000 0.893 159 L HN 0.380 nan 8.230 nan 0.000 0.432 160 C N 0.104 119.201 119.300 -0.338 0.000 2.472 160 C HA 0.030 4.497 4.460 0.011 0.000 0.278 160 C C 2.695 177.502 174.990 -0.305 0.000 1.447 160 C CA 0.530 59.225 59.018 -0.539 0.000 1.773 160 C CB -1.471 25.454 27.740 -1.359 0.000 1.793 160 C HN 0.678 nan 8.230 nan 0.000 0.544 161 G N -0.014 108.705 108.800 -0.136 0.000 2.448 161 G HA2 -0.026 3.941 3.960 0.011 0.000 0.218 161 G HA3 -0.026 3.941 3.960 0.011 0.000 0.218 161 G C 1.294 176.170 174.900 -0.040 0.000 1.135 161 G CA 0.648 45.738 45.100 -0.016 0.000 0.784 161 G HN 0.400 nan 8.290 nan 0.000 0.543 162 L N -0.337 120.835 121.223 -0.085 0.000 2.575 162 L HA 0.322 4.668 4.340 0.011 0.000 0.228 162 L C 1.726 178.530 176.870 -0.111 0.000 1.075 162 L CA 1.065 55.857 54.840 -0.080 0.000 0.867 162 L CB -0.538 41.472 42.059 -0.082 0.000 1.097 162 L HN 0.238 nan 8.230 nan 0.000 0.485 163 G N 0.737 109.434 108.800 -0.171 0.000 4.885 163 G HA2 0.099 4.065 3.960 0.011 0.000 0.263 163 G HA3 0.099 4.065 3.960 0.011 0.000 0.263 163 G C 1.088 175.817 174.900 -0.285 0.000 1.168 163 G CA -0.223 44.739 45.100 -0.231 0.000 0.906 163 G HN 0.181 nan 8.290 nan 0.000 0.575 164 K N -0.135 120.141 120.400 -0.206 0.000 2.362 164 K HA -0.072 4.255 4.320 0.011 0.000 0.200 164 K C 1.620 178.141 176.600 -0.131 0.000 1.046 164 K CA 1.409 57.589 56.287 -0.178 0.000 0.952 164 K CB -0.192 32.298 32.500 -0.017 0.000 0.753 164 K HN 0.310 nan 8.250 nan 0.000 0.466 165 S N -0.014 115.606 115.700 -0.132 0.000 2.660 165 S HA 0.232 4.709 4.470 0.011 0.000 0.223 165 S C 1.540 176.019 174.600 -0.201 0.000 0.963 165 S CA 0.162 58.316 58.200 -0.078 0.000 0.932 165 S CB 0.209 63.406 63.200 -0.006 0.000 0.775 165 S HN 0.415 nan 8.310 nan 0.000 0.531 166 A N 1.052 123.573 122.820 -0.497 0.000 2.469 166 A HA 0.472 4.798 4.320 0.011 0.000 0.245 166 A C 1.834 179.061 177.584 -0.594 0.000 1.221 166 A CA 0.329 51.683 52.037 -1.138 0.000 0.946 166 A CB -0.376 17.553 19.000 -1.785 0.000 1.049 166 A HN 0.737 nan 8.150 nan 0.000 0.529 167 V N -1.390 118.350 119.914 -0.290 0.000 2.660 167 V HA -0.275 3.852 4.120 0.011 0.000 0.257 167 V C 1.029 177.114 176.094 -0.014 0.000 1.088 167 V CA 2.432 64.648 62.300 -0.139 0.000 1.106 167 V CB -1.246 30.557 31.823 -0.032 0.000 0.686 167 V HN 0.618 nan 8.190 nan 0.000 0.481 168 N N -1.817 116.920 118.700 0.063 0.000 2.235 168 N HA 0.143 4.890 4.740 0.011 0.000 0.209 168 N C -0.415 175.319 175.510 0.373 0.000 1.122 168 N CA -0.438 52.735 53.050 0.205 0.000 0.845 168 N CB 0.084 38.691 38.487 0.199 0.000 1.004 168 N HN 0.481 nan 8.380 nan 0.000 0.499 169 W N 2.468 123.827 121.300 0.098 0.000 2.253 169 W HA 0.206 4.872 4.660 0.010 0.000 0.322 169 W C 0.490 177.156 176.519 0.245 0.000 1.342 169 W CA -0.800 56.635 57.345 0.150 0.000 1.218 169 W CB -0.051 29.509 29.460 0.167 0.000 1.205 169 W HN 0.010 nan 8.180 nan 0.000 0.551 170 Q N 2.377 122.405 119.800 0.379 0.000 2.241 170 Q HA 0.148 4.495 4.340 0.011 0.000 0.254 170 Q C 0.300 176.439 176.000 0.232 0.000 0.917 170 Q CA -0.714 55.269 55.803 0.299 0.000 0.919 170 Q CB 1.461 30.289 28.738 0.150 0.000 1.237 170 Q HN 0.424 nan 8.270 nan 0.000 0.434 171 D N 1.051 121.579 120.400 0.213 0.000 2.440 171 D HA 0.031 4.677 4.640 0.011 0.000 0.269 171 D C 0.581 176.895 176.300 0.023 0.000 1.249 171 D CA -0.498 53.523 54.000 0.035 0.000 1.055 171 D CB 0.609 41.351 40.800 -0.096 0.000 1.104 171 D HN 0.134 nan 8.370 nan 0.000 0.561 172 K N -1.367 119.038 120.400 0.008 0.000 2.160 172 K HA -0.177 4.149 4.320 0.011 0.000 0.206 172 K C 1.770 178.349 176.600 -0.035 0.000 1.047 172 K CA 1.499 57.787 56.287 0.001 0.000 0.930 172 K CB -0.256 32.280 32.500 0.061 0.000 0.720 172 K HN 0.308 nan 8.250 nan 0.000 0.450 173 Q N -1.298 118.445 119.800 -0.096 0.000 2.403 173 Q HA 0.189 4.536 4.340 0.011 0.000 0.203 173 Q C 0.471 176.417 176.000 -0.090 0.000 0.932 173 Q CA 0.769 56.458 55.803 -0.190 0.000 0.945 173 Q CB 0.526 28.953 28.738 -0.518 0.000 1.045 173 Q HN 0.430 nan 8.270 nan 0.000 0.511 174 G N -0.977 107.812 108.800 -0.019 0.000 2.143 174 G HA2 -0.214 3.752 3.960 0.011 0.000 0.249 174 G HA3 -0.214 3.752 3.960 0.011 0.000 0.249 174 G C -0.705 174.153 174.900 -0.071 0.000 0.981 174 G CA -0.053 45.044 45.100 -0.005 0.000 0.665 174 G HN 0.185 nan 8.290 nan 0.000 0.528 175 W N 2.145 123.238 121.300 -0.344 0.000 2.338 175 W HA 0.618 5.287 4.660 0.014 0.000 0.307 175 W C 1.195 177.756 176.519 0.070 0.000 1.167 175 W CA -0.316 56.733 57.345 -0.494 0.000 1.208 175 W CB 0.625 29.879 29.460 -0.343 0.000 1.228 175 W HN 0.383 nan 8.180 nan 0.000 0.499 176 T N 1.142 115.868 114.554 0.287 0.000 2.816 176 T HA 0.236 4.593 4.350 0.011 0.000 0.282 176 T C -1.799 173.161 174.700 0.434 0.000 0.993 176 T CA -1.537 60.809 62.100 0.410 0.000 0.994 176 T CB 1.386 70.473 68.868 0.364 0.000 1.025 176 T HN 0.076 nan 8.240 nan 0.000 0.529 177 P HA -0.051 nan 4.420 nan 0.000 0.219 177 P C 1.614 179.042 177.300 0.212 0.000 1.146 177 P CA 0.232 63.395 63.100 0.104 0.000 0.808 177 P CB -0.063 31.532 31.700 -0.176 0.000 0.779 178 L N -1.516 119.804 121.223 0.161 0.000 2.042 178 L HA -0.146 4.201 4.340 0.011 0.000 0.210 178 L C 2.050 178.873 176.870 -0.078 0.000 1.076 178 L CA 1.815 56.678 54.840 0.040 0.000 0.749 178 L CB -1.379 40.689 42.059 0.015 0.000 0.893 178 L HN -0.115 nan 8.230 nan 0.000 0.432 179 F N -0.676 119.137 119.950 -0.229 0.000 2.095 179 F HA -0.271 4.266 4.527 0.017 0.000 0.298 179 F C 2.667 178.139 175.800 -0.546 0.000 1.104 179 F CA 1.867 59.485 58.000 -0.636 0.000 1.232 179 F CB -0.514 37.811 39.000 -1.125 0.000 0.987 179 F HN 0.258 nan 8.300 nan 0.000 0.475 180 H N -0.513 118.667 119.070 0.182 0.000 2.321 180 H HA -0.134 4.430 4.556 0.012 0.000 0.300 180 H C 2.363 177.779 175.328 0.148 0.000 1.087 180 H CA 1.396 57.624 56.048 0.300 0.000 1.319 180 H CB -0.754 29.234 29.762 0.377 0.000 1.379 180 H HN 0.311 nan 8.280 nan 0.000 0.501 181 A N 1.310 124.260 122.820 0.216 0.000 1.865 181 A HA -0.153 4.174 4.320 0.011 0.000 0.217 181 A C 2.758 180.360 177.584 0.030 0.000 1.191 181 A CA 1.396 53.541 52.037 0.179 0.000 0.623 181 A CB -0.997 18.077 19.000 0.123 0.000 0.826 181 A HN 0.266 nan 8.150 nan 0.000 0.444 182 L N -0.902 120.239 121.223 -0.136 0.000 2.046 182 L HA -0.181 4.166 4.340 0.011 0.000 0.208 182 L C 3.078 179.830 176.870 -0.196 0.000 1.077 182 L CA 1.028 55.725 54.840 -0.238 0.000 0.747 182 L CB -0.532 41.245 42.059 -0.469 0.000 0.896 182 L HN 0.446 nan 8.230 nan 0.000 0.432 183 A N -0.622 122.086 122.820 -0.187 0.000 2.024 183 A HA -0.174 4.153 4.320 0.011 0.000 0.220 183 A C 1.956 179.519 177.584 -0.036 0.000 1.164 183 A CA 1.424 53.414 52.037 -0.077 0.000 0.643 183 A CB -0.272 18.761 19.000 0.055 0.000 0.806 183 A HN 0.432 nan 8.150 nan 0.000 0.451 184 E N -1.506 118.639 120.200 -0.091 0.000 2.463 184 E HA 0.247 4.604 4.350 0.011 0.000 0.193 184 E C 0.984 177.285 176.600 -0.498 0.000 1.041 184 E CA 0.436 56.693 56.400 -0.238 0.000 0.879 184 E CB 0.065 29.638 29.700 -0.212 0.000 0.997 184 E HN 0.744 nan 8.360 nan 0.000 0.478 185 G N 2.306 110.915 108.800 -0.319 0.000 2.143 185 G HA2 -0.224 3.743 3.960 0.011 0.000 0.249 185 G HA3 -0.224 3.743 3.960 0.011 0.000 0.249 185 G C 0.058 174.835 174.900 -0.204 0.000 0.981 185 G CA -0.133 44.817 45.100 -0.249 0.000 0.665 185 G HN 0.341 nan 8.290 nan 0.000 0.528 186 H N 0.824 119.888 119.070 -0.011 0.000 2.855 186 H HA 0.429 4.994 4.556 0.016 0.000 0.238 186 H C 1.783 177.128 175.328 0.028 0.000 1.847 186 H CA 0.174 56.222 56.048 0.000 0.000 1.368 186 H CB 0.160 29.933 29.762 0.017 0.000 1.758 186 H HN 0.312 nan 8.280 nan 0.000 0.546 187 G N 1.723 110.606 108.800 0.138 0.000 2.459 187 G HA2 -0.250 3.716 3.960 0.011 0.000 0.217 187 G HA3 -0.250 3.716 3.960 0.011 0.000 0.217 187 G C 1.347 176.456 174.900 0.348 0.000 1.183 187 G CA 0.364 45.620 45.100 0.260 0.000 0.776 187 G HN 0.426 nan 8.290 nan 0.000 0.552 188 D N 1.177 121.717 120.400 0.233 0.000 2.149 188 D HA -0.100 4.547 4.640 0.011 0.000 0.198 188 D C 2.824 179.225 176.300 0.169 0.000 0.990 188 D CA 1.253 55.388 54.000 0.225 0.000 0.839 188 D CB -0.330 40.536 40.800 0.110 0.000 0.948 188 D HN 0.334 nan 8.370 nan 0.000 0.460 189 A N 1.520 124.422 122.820 0.136 0.000 1.877 189 A HA -0.063 4.264 4.320 0.011 0.000 0.216 189 A C 2.413 180.081 177.584 0.140 0.000 1.186 189 A CA 2.281 54.383 52.037 0.109 0.000 0.620 189 A CB -0.757 18.292 19.000 0.081 0.000 0.822 189 A HN 0.247 nan 8.150 nan 0.000 0.443 190 A N -0.256 122.661 122.820 0.162 0.000 1.865 190 A HA -0.071 4.256 4.320 0.011 0.000 0.217 190 A C 2.425 180.177 177.584 0.279 0.000 1.191 190 A CA 2.395 54.529 52.037 0.162 0.000 0.623 190 A CB -1.323 17.711 19.000 0.057 0.000 0.826 190 A HN 1.263 nan 8.150 nan 0.000 0.444 191 V N -0.753 119.324 119.914 0.272 0.000 2.515 191 V HA -0.148 3.979 4.120 0.011 0.000 0.250 191 V C 2.213 178.360 176.094 0.088 0.000 1.058 191 V CA 2.248 64.625 62.300 0.128 0.000 1.064 191 V CB -0.586 31.234 31.823 -0.005 0.000 0.675 191 V HN 0.434 nan 8.190 nan 0.000 0.461 192 L N 0.007 121.298 121.223 0.114 0.000 2.046 192 L HA -0.059 4.287 4.340 0.011 0.000 0.208 192 L C 2.260 179.219 176.870 0.149 0.000 1.077 192 L CA 2.242 57.139 54.840 0.095 0.000 0.747 192 L CB -0.501 41.628 42.059 0.117 0.000 0.896 192 L HN 0.372 nan 8.230 nan 0.000 0.432 193 L N -2.003 119.339 121.223 0.199 0.000 2.056 193 L HA -0.160 4.187 4.340 0.011 0.000 0.207 193 L C 2.349 179.345 176.870 0.210 0.000 1.078 193 L CA 0.848 55.842 54.840 0.257 0.000 0.749 193 L CB -0.643 41.521 42.059 0.176 0.000 0.901 193 L HN 0.089 nan 8.230 nan 0.000 0.433 194 V N -0.462 119.554 119.914 0.171 0.000 2.255 194 V HA -0.227 3.900 4.120 0.011 0.000 0.243 194 V C 2.419 178.553 176.094 0.067 0.000 1.038 194 V CA 1.706 64.096 62.300 0.149 0.000 1.008 194 V CB -0.387 31.499 31.823 0.105 0.000 0.645 194 V HN 0.397 nan 8.190 nan 0.000 0.449 195 E N -0.082 120.118 120.200 0.000 0.000 2.031 195 E HA -0.262 4.094 4.350 0.011 0.000 0.193 195 E C 2.284 178.831 176.600 -0.087 0.000 0.994 195 E CA 1.574 57.944 56.400 -0.050 0.000 0.800 195 E CB -0.083 29.572 29.700 -0.076 0.000 0.752 195 E HN 0.465 nan 8.360 nan 0.000 0.447 196 K N -0.251 120.059 120.400 -0.149 0.000 2.044 196 K HA -0.086 4.241 4.320 0.011 0.000 0.204 196 K C 1.263 177.577 176.600 -0.476 0.000 1.049 196 K CA 0.969 57.034 56.287 -0.369 0.000 0.945 196 K CB 0.116 32.279 32.500 -0.562 0.000 0.724 196 K HN 0.070 nan 8.250 nan 0.000 0.440 197 Y N -0.226 120.083 120.300 0.016 0.000 2.485 197 Y HA 0.290 4.845 4.550 0.010 0.000 0.260 197 Y C 0.929 176.844 175.900 0.025 0.000 1.173 197 Y CA 0.065 58.172 58.100 0.012 0.000 1.252 197 Y CB 0.884 39.344 38.460 -0.000 0.000 1.123 197 Y HN 0.290 nan 8.280 nan 0.000 0.524 198 G N 0.919 109.789 108.800 0.117 0.000 2.249 198 G HA2 -0.232 3.734 3.960 0.011 0.000 0.273 198 G HA3 -0.232 3.734 3.960 0.011 0.000 0.273 198 G C 0.476 175.465 174.900 0.148 0.000 1.036 198 G CA 0.073 45.241 45.100 0.114 0.000 0.824 198 G HN 0.661 nan 8.290 nan 0.000 0.504 199 A N -0.511 122.417 122.820 0.180 0.000 2.520 199 A HA 0.486 4.813 4.320 0.011 0.000 0.235 199 A C 0.655 178.373 177.584 0.222 0.000 1.065 199 A CA 0.471 52.617 52.037 0.182 0.000 0.764 199 A CB 0.321 19.432 19.000 0.185 0.000 1.002 199 A HN 0.600 nan 8.150 nan 0.000 0.502 200 E N 0.245 120.554 120.200 0.181 0.000 2.283 200 E HA 0.317 4.674 4.350 0.011 0.000 0.278 200 E C -0.814 175.912 176.600 0.210 0.000 1.027 200 E CA -0.062 56.420 56.400 0.136 0.000 0.843 200 E CB 0.649 30.394 29.700 0.076 0.000 1.062 200 E HN 0.740 nan 8.360 nan 0.000 0.401 201 Y N 0.462 120.824 120.300 0.103 0.000 2.696 201 Y HA 0.246 4.805 4.550 0.015 0.000 0.260 201 Y C 0.559 176.496 175.900 0.061 0.000 1.165 201 Y CA -0.500 57.656 58.100 0.094 0.000 1.189 201 Y CB 0.191 38.786 38.460 0.226 0.000 1.180 201 Y HN 0.387 nan 8.280 nan 0.000 0.538 202 D N 0.322 120.668 120.400 -0.090 0.000 2.392 202 D HA 0.047 4.694 4.640 0.011 0.000 0.206 202 D C 0.369 176.698 176.300 0.048 0.000 1.046 202 D CA -0.025 53.934 54.000 -0.069 0.000 0.865 202 D CB -0.001 40.713 40.800 -0.143 0.000 0.969 202 D HN 0.377 nan 8.370 nan 0.000 0.509 203 L N 1.531 122.823 121.223 0.115 0.000 2.483 203 L HA 0.162 4.508 4.340 0.011 0.000 0.276 203 L C 0.539 177.577 176.870 0.279 0.000 1.213 203 L CA -0.441 54.511 54.840 0.185 0.000 0.843 203 L CB 1.165 43.364 42.059 0.234 0.000 1.107 203 L HN -0.044 nan 8.230 nan 0.000 0.487 204 V N -1.647 118.401 119.914 0.224 0.000 2.815 204 V HA 0.582 4.709 4.120 0.011 0.000 0.314 204 V C -0.550 175.637 176.094 0.154 0.000 1.064 204 V CA -1.034 61.418 62.300 0.253 0.000 0.952 204 V CB 1.817 33.733 31.823 0.155 0.000 1.020 204 V HN 0.778 nan 8.190 nan 0.000 0.439 205 D N 1.526 122.007 120.400 0.135 0.000 2.478 205 D HA 0.175 4.822 4.640 0.011 0.000 0.269 205 D C 0.592 176.937 176.300 0.076 0.000 1.232 205 D CA -0.497 53.518 54.000 0.025 0.000 1.059 205 D CB 0.075 40.933 40.800 0.095 0.000 1.104 205 D HN 0.612 nan 8.370 nan 0.000 0.566 206 N N -1.250 117.483 118.700 0.056 0.000 2.635 206 N HA -0.075 4.672 4.740 0.011 0.000 0.191 206 N C 0.765 176.308 175.510 0.055 0.000 1.155 206 N CA 0.335 53.410 53.050 0.041 0.000 0.927 206 N CB 0.132 38.626 38.487 0.011 0.000 0.976 206 N HN 0.271 nan 8.380 nan 0.000 0.448 207 K N -0.599 119.854 120.400 0.090 0.000 2.374 207 K HA 0.137 4.463 4.320 0.011 0.000 0.202 207 K C 0.864 177.521 176.600 0.095 0.000 1.040 207 K CA 0.126 56.467 56.287 0.090 0.000 1.085 207 K CB 1.042 33.610 32.500 0.114 0.000 0.873 207 K HN 0.167 nan 8.250 nan 0.000 0.539 208 G N 1.201 110.063 108.800 0.103 0.000 2.176 208 G HA2 -0.297 3.670 3.960 0.011 0.000 0.253 208 G HA3 -0.297 3.670 3.960 0.011 0.000 0.253 208 G C 0.187 175.161 174.900 0.124 0.000 0.979 208 G CA 0.175 45.334 45.100 0.098 0.000 0.641 208 G HN 0.426 nan 8.290 nan 0.000 0.530 209 A N -0.061 122.861 122.820 0.169 0.000 2.340 209 A HA 0.748 5.075 4.320 0.011 0.000 0.268 209 A C 0.427 178.164 177.584 0.256 0.000 1.100 209 A CA 0.250 52.395 52.037 0.181 0.000 0.803 209 A CB 0.571 19.686 19.000 0.192 0.000 1.043 209 A HN 0.404 nan 8.150 nan 0.000 0.488 210 K N 0.908 121.368 120.400 0.100 0.000 2.087 210 K HA 0.528 4.854 4.320 0.011 0.000 0.255 210 K C 1.307 177.587 176.600 -0.533 0.000 0.988 210 K CA 0.155 56.427 56.287 -0.024 0.000 0.915 210 K CB 1.257 33.749 32.500 -0.014 0.000 1.043 210 K HN 0.706 nan 8.250 nan 0.000 0.457 211 A N 2.004 124.020 122.820 -1.340 0.000 1.927 211 A HA -0.289 4.037 4.320 0.011 0.000 0.220 211 A C 1.785 178.826 177.584 -0.906 0.000 1.185 211 A CA 2.270 53.176 52.037 -1.886 0.000 0.639 211 A CB -0.844 17.261 19.000 -1.492 0.000 0.820 211 A HN 0.938 nan 8.150 nan 0.000 0.451 212 E N -0.595 119.285 120.200 -0.533 0.000 2.333 212 E HA -0.190 4.167 4.350 0.011 0.000 0.198 212 E C 0.346 176.816 176.600 -0.215 0.000 1.007 212 E CA 1.190 57.403 56.400 -0.311 0.000 0.845 212 E CB -0.362 29.324 29.700 -0.023 0.000 0.766 212 E HN 0.576 nan 8.360 nan 0.000 0.507 213 D N 1.231 121.505 120.400 -0.211 0.000 2.340 213 D HA -0.031 4.615 4.640 0.011 0.000 0.220 213 D C 1.592 177.836 176.300 -0.093 0.000 1.039 213 D CA 0.696 54.635 54.000 -0.102 0.000 0.866 213 D CB 1.120 41.900 40.800 -0.033 0.000 0.913 213 D HN 0.307 nan 8.370 nan 0.000 0.523 214 V N -2.432 117.363 119.914 -0.199 0.000 3.427 214 V HA 0.515 4.642 4.120 0.011 0.000 0.305 214 V C 0.861 176.857 176.094 -0.164 0.000 1.412 214 V CA -0.515 61.706 62.300 -0.133 0.000 1.086 214 V CB -0.278 31.408 31.823 -0.229 0.000 0.964 214 V HN -0.023 nan 8.190 nan 0.000 0.439 215 A N 0.724 123.426 122.820 -0.197 0.000 2.587 215 A HA 0.256 4.583 4.320 0.011 0.000 0.233 215 A C 1.228 178.760 177.584 -0.088 0.000 1.049 215 A CA 0.629 52.567 52.037 -0.166 0.000 0.754 215 A CB 0.118 19.039 19.000 -0.131 0.000 0.977 215 A HN 0.694 nan 8.150 nan 0.000 0.509 216 L N 1.909 123.082 121.223 -0.083 0.000 2.013 216 L HA -0.123 4.224 4.340 0.011 0.000 0.212 216 L C 1.073 177.923 176.870 -0.033 0.000 1.073 216 L CA 2.602 57.410 54.840 -0.053 0.000 0.753 216 L CB -0.570 41.443 42.059 -0.077 0.000 0.890 216 L HN 0.995 nan 8.230 nan 0.000 0.432 217 N N -3.393 115.288 118.700 -0.032 0.000 3.039 217 N HA 0.032 4.779 4.740 0.011 0.000 0.257 217 N C 0.214 175.720 175.510 -0.007 0.000 1.497 217 N CA -0.361 52.679 53.050 -0.016 0.000 0.861 217 N CB 0.933 39.411 38.487 -0.015 0.000 1.479 217 N HN -0.172 nan 8.380 nan 0.000 0.547 218 E N 0.456 120.657 120.200 0.002 0.000 2.110 218 E HA -0.213 4.144 4.350 0.011 0.000 0.193 218 E C 1.832 178.449 176.600 0.028 0.000 0.988 218 E CA 1.737 58.144 56.400 0.013 0.000 0.804 218 E CB -0.090 29.617 29.700 0.012 0.000 0.745 218 E HN 0.638 nan 8.360 nan 0.000 0.458 219 Q N -0.472 119.343 119.800 0.025 0.000 2.124 219 Q HA -0.112 4.235 4.340 0.011 0.000 0.202 219 Q C 2.022 178.068 176.000 0.078 0.000 0.977 219 Q CA 1.590 57.419 55.803 0.043 0.000 0.850 219 Q CB 0.110 28.859 28.738 0.017 0.000 0.901 219 Q HN 0.262 nan 8.270 nan 0.000 0.429 220 V N 1.113 121.056 119.914 0.049 0.000 2.358 220 V HA -0.240 3.887 4.120 0.011 0.000 0.246 220 V C 2.355 178.531 176.094 0.135 0.000 1.047 220 V CA 2.046 64.392 62.300 0.077 0.000 1.035 220 V CB -0.552 31.271 31.823 0.000 0.000 0.658 220 V HN 0.378 nan 8.190 nan 0.000 0.452 221 K N 0.466 120.910 120.400 0.073 0.000 2.057 221 K HA -0.256 4.071 4.320 0.011 0.000 0.207 221 K C 2.273 178.950 176.600 0.129 0.000 1.049 221 K CA 1.921 58.258 56.287 0.083 0.000 0.931 221 K CB -0.150 32.367 32.500 0.028 0.000 0.714 221 K HN 0.353 nan 8.250 nan 0.000 0.440 222 K N -0.207 120.254 120.400 0.102 0.000 2.026 222 K HA -0.176 4.150 4.320 0.011 0.000 0.208 222 K C 2.014 178.671 176.600 0.096 0.000 1.048 222 K CA 1.576 57.910 56.287 0.079 0.000 0.929 222 K CB -0.285 32.256 32.500 0.069 0.000 0.713 222 K HN 0.146 nan 8.250 nan 0.000 0.439 223 F N 0.605 120.567 119.950 0.021 0.000 2.161 223 F HA -0.200 4.324 4.527 -0.005 0.000 0.300 223 F C 1.820 177.631 175.800 0.019 0.000 1.089 223 F CA 1.345 59.354 58.000 0.015 0.000 1.282 223 F CB -0.375 38.641 39.000 0.027 0.000 1.010 223 F HN 0.086 nan 8.300 nan 0.000 0.485 224 F N 0.235 120.150 119.950 -0.057 0.000 2.084 224 F HA -0.116 4.411 4.527 -0.000 0.000 0.296 224 F C 1.782 177.415 175.800 -0.279 0.000 1.111 224 F CA 1.267 59.156 58.000 -0.185 0.000 1.224 224 F CB -0.760 38.173 39.000 -0.112 0.000 0.991 224 F HN -0.106 nan 8.300 nan 0.000 0.471 225 L N 0.579 121.669 121.223 -0.222 0.000 2.633 225 L HA -0.097 4.250 4.340 0.011 0.000 0.235 225 L C 1.205 177.886 176.870 -0.314 0.000 1.163 225 L CA 1.353 56.007 54.840 -0.309 0.000 0.859 225 L CB -1.579 40.431 42.059 -0.082 0.000 0.973 225 L HN 0.303 nan 8.230 nan 0.000 0.451 226 N N -1.797 116.699 118.700 -0.339 0.000 2.184 226 N HA 0.106 4.853 4.740 0.011 0.000 0.206 226 N C 0.766 176.048 175.510 -0.381 0.000 1.151 226 N CA -0.064 52.808 53.050 -0.296 0.000 0.878 226 N CB 0.467 38.824 38.487 -0.217 0.000 1.014 226 N HN 0.260 nan 8.380 nan 0.000 0.512 227 N N 0.473 118.857 118.700 -0.526 0.000 2.143 227 N HA 0.076 4.823 4.740 0.011 0.000 0.222 227 N C -0.393 174.841 175.510 -0.461 0.000 1.264 227 N CA 0.250 53.001 53.050 -0.498 0.000 0.897 227 N CB 1.919 40.000 38.487 -0.677 0.000 1.092 227 N HN -0.004 nan 8.380 nan 0.000 0.516 228 V N 0.000 119.556 119.914 -0.597 0.000 2.409 228 V HA 0.000 4.127 4.120 0.011 0.000 0.244 228 V CA 0.000 61.930 62.300 -0.617 0.000 1.235 228 V CB 0.000 31.218 31.823 -1.008 0.000 1.184 228 V HN 0.000 nan 8.190 nan 0.000 0.556