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 3dc6_1_C DATA FIRST_RESID 0 DATA SEQUENCE MKHSLPDLPY DYADLEPVIS HEIMQLHHQK HHATYVNNLN QIEEKLHEAV DATA SEQUENCE SKGNVKEAIA LQPALKFNGG GHINHSIFWT NLAKDGGEPS AELLTAIKSD DATA SEQUENCE FGSLDNLQKQ LSASTVAVQG SGWGWLGYCP KGKILKVATC ANQDPLEATT DATA SEQUENCE GLVPLFGIDV WEHAYYLQYK NVRPDYVNAI WKIANWKNVS ERFAKAQQ 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.205 176.300 -0.158 0.000 1.140 0 M CA 0.000 55.231 55.300 -0.116 0.000 0.988 0 M CB 0.000 32.527 32.600 -0.122 0.000 1.302 1 K N 2.228 122.516 120.400 -0.186 0.000 2.556 1 K HA 0.557 4.876 4.320 -0.002 0.000 0.274 1 K C -1.613 174.821 176.600 -0.276 0.000 0.966 1 K CA -1.052 55.099 56.287 -0.227 0.000 0.865 1 K CB 1.582 34.019 32.500 -0.105 0.000 1.444 1 K HN 0.685 nan 8.250 nan 0.000 0.433 2 H N 0.856 119.898 119.070 -0.046 0.000 2.652 2 H HA 0.231 4.787 4.556 0.001 0.000 0.349 2 H C -0.111 175.148 175.328 -0.114 0.000 1.099 2 H CA 0.063 56.066 56.048 -0.076 0.000 1.417 2 H CB 1.596 31.248 29.762 -0.183 0.000 1.457 2 H HN 0.762 nan 8.280 nan 0.000 0.568 3 S N 2.315 118.036 115.700 0.034 0.000 2.599 3 S HA 0.348 4.816 4.470 -0.002 0.000 0.294 3 S C -0.559 174.036 174.600 -0.008 0.000 1.094 3 S CA -1.106 57.089 58.200 -0.009 0.000 0.931 3 S CB 2.016 65.224 63.200 0.014 0.000 1.093 3 S HN 0.369 nan 8.310 nan 0.000 0.488 4 L N 3.283 124.458 121.223 -0.080 0.000 2.369 4 L HA 0.456 4.794 4.340 -0.002 0.000 0.279 4 L C -2.268 174.614 176.870 0.021 0.000 1.108 4 L CA -1.512 53.236 54.840 -0.152 0.000 0.852 4 L CB 0.069 41.961 42.059 -0.278 0.000 1.169 4 L HN 0.525 nan 8.230 nan 0.000 0.452 5 P HA 0.117 nan 4.420 nan 0.000 0.275 5 P C -1.043 176.361 177.300 0.172 0.000 1.228 5 P CA -0.378 62.832 63.100 0.184 0.000 0.786 5 P CB 0.635 32.504 31.700 0.282 0.000 0.927 6 D N 1.530 121.953 120.400 0.039 0.000 2.414 6 D HA 0.127 4.765 4.640 -0.002 0.000 0.242 6 D C 0.698 176.828 176.300 -0.284 0.000 1.129 6 D CA 0.072 54.008 54.000 -0.107 0.000 0.885 6 D CB 0.401 41.130 40.800 -0.118 0.000 1.198 6 D HN 0.248 nan 8.370 nan 0.000 0.437 7 L N 3.048 123.880 121.223 -0.652 0.000 2.483 7 L HA 0.078 4.417 4.340 -0.002 0.000 0.276 7 L C -1.126 175.312 176.870 -0.720 0.000 1.213 7 L CA -1.251 53.069 54.840 -0.867 0.000 0.843 7 L CB 0.055 41.380 42.059 -1.224 0.000 1.107 7 L HN 0.261 nan 8.230 nan 0.000 0.487 8 P HA 0.015 nan 4.420 nan 0.000 0.242 8 P C -1.219 175.872 177.300 -0.348 0.000 1.197 8 P CA 0.750 63.577 63.100 -0.455 0.000 0.765 8 P CB -0.024 31.545 31.700 -0.219 0.000 0.936 9 Y N -4.206 115.994 120.300 -0.166 0.000 2.705 9 Y HA 0.568 5.116 4.550 -0.004 0.000 0.332 9 Y C -0.450 175.297 175.900 -0.256 0.000 1.221 9 Y CA -1.890 56.116 58.100 -0.156 0.000 1.059 9 Y CB 0.049 38.447 38.460 -0.103 0.000 1.298 9 Y HN -0.393 nan 8.280 nan 0.000 0.459 10 D N -0.003 120.418 120.400 0.034 0.000 2.360 10 D HA 0.057 4.696 4.640 -0.002 0.000 0.242 10 D C 0.388 176.684 176.300 -0.007 0.000 1.184 10 D CA -0.018 53.932 54.000 -0.084 0.000 0.930 10 D CB 0.466 41.259 40.800 -0.011 0.000 1.161 10 D HN 0.644 nan 8.370 nan 0.000 0.447 11 Y N 0.408 120.749 120.300 0.068 0.000 2.274 11 Y HA -0.051 4.497 4.550 -0.003 0.000 0.290 11 Y C 2.154 178.133 175.900 0.133 0.000 1.145 11 Y CA 1.225 59.381 58.100 0.094 0.000 1.203 11 Y CB -0.268 38.243 38.460 0.085 0.000 0.984 11 Y HN 0.440 nan 8.280 nan 0.000 0.533 12 A N -0.999 121.963 122.820 0.237 0.000 2.307 12 A HA 0.063 4.382 4.320 -0.002 0.000 0.218 12 A C 1.269 178.908 177.584 0.091 0.000 1.228 12 A CA 0.405 52.545 52.037 0.172 0.000 0.857 12 A CB -0.292 18.749 19.000 0.069 0.000 0.897 12 A HN 0.187 nan 8.150 nan 0.000 0.495 13 D N 0.116 120.551 120.400 0.059 0.000 2.310 13 D HA -0.042 4.597 4.640 -0.002 0.000 0.212 13 D C 1.454 177.701 176.300 -0.089 0.000 0.965 13 D CA 0.896 54.884 54.000 -0.021 0.000 0.879 13 D CB 0.060 40.844 40.800 -0.026 0.000 0.921 13 D HN 0.506 nan 8.370 nan 0.000 0.510 14 L N 0.390 121.565 121.223 -0.081 0.000 2.607 14 L HA 0.156 4.495 4.340 -0.002 0.000 0.228 14 L C 0.548 177.435 176.870 0.028 0.000 1.123 14 L CA -0.021 54.771 54.840 -0.080 0.000 0.890 14 L CB 0.068 42.062 42.059 -0.108 0.000 1.103 14 L HN -0.165 nan 8.230 nan 0.000 0.468 15 E N 2.309 122.546 120.200 0.062 0.000 2.413 15 E HA -0.012 4.337 4.350 -0.002 0.000 0.263 15 E C -1.392 175.239 176.600 0.051 0.000 1.015 15 E CA -1.030 55.417 56.400 0.078 0.000 0.916 15 E CB 0.599 30.358 29.700 0.099 0.000 0.947 15 E HN 0.048 nan 8.360 nan 0.000 0.440 16 P HA 0.026 nan 4.420 nan 0.000 0.255 16 P C 0.857 178.209 177.300 0.087 0.000 1.248 16 P CA 0.257 63.392 63.100 0.058 0.000 0.807 16 P CB 0.392 32.116 31.700 0.041 0.000 1.150 17 V N 0.049 120.034 119.914 0.120 0.000 2.407 17 V HA 0.019 4.138 4.120 -0.002 0.000 0.245 17 V C 1.431 177.713 176.094 0.314 0.000 1.041 17 V CA 1.208 63.633 62.300 0.208 0.000 1.040 17 V CB -0.288 31.624 31.823 0.148 0.000 0.671 17 V HN 0.023 nan 8.190 nan 0.000 0.455 18 I N 0.382 121.092 120.570 0.234 0.000 2.478 18 I HA 0.317 4.485 4.170 -0.002 0.000 0.287 18 I C 0.135 176.364 176.117 0.187 0.000 1.042 18 I CA -0.393 61.072 61.300 0.275 0.000 1.067 18 I CB 2.084 40.275 38.000 0.318 0.000 1.233 18 I HN 0.140 nan 8.210 nan 0.000 0.431 19 S N 4.418 120.204 115.700 0.143 0.000 2.584 19 S HA 0.049 4.518 4.470 -0.002 0.000 0.270 19 S C 1.410 176.069 174.600 0.099 0.000 1.346 19 S CA -0.202 58.047 58.200 0.081 0.000 1.018 19 S CB 0.542 63.725 63.200 -0.028 0.000 0.899 19 S HN 0.822 nan 8.310 nan 0.000 0.542 20 H N 0.621 119.751 119.070 0.100 0.000 2.421 20 H HA -0.088 4.467 4.556 -0.001 0.000 0.298 20 H C 1.670 177.040 175.328 0.070 0.000 1.087 20 H CA 1.667 57.784 56.048 0.115 0.000 1.330 20 H CB -0.420 29.401 29.762 0.098 0.000 1.388 20 H HN 0.889 nan 8.280 nan 0.000 0.526 21 E N 1.191 121.071 120.200 -0.534 0.000 2.072 21 E HA -0.087 4.261 4.350 -0.002 0.000 0.191 21 E C 2.428 178.986 176.600 -0.069 0.000 0.985 21 E CA 0.930 57.154 56.400 -0.295 0.000 0.801 21 E CB 0.023 29.533 29.700 -0.317 0.000 0.750 21 E HN 0.506 nan 8.360 nan 0.000 0.452 22 I N 0.688 121.255 120.570 -0.004 0.000 2.127 22 I HA -0.317 3.852 4.170 -0.002 0.000 0.241 22 I C 2.542 178.799 176.117 0.234 0.000 1.075 22 I CA 0.942 62.309 61.300 0.112 0.000 1.334 22 I CB -0.282 37.802 38.000 0.140 0.000 1.040 22 I HN 0.275 nan 8.210 nan 0.000 0.405 23 M N -0.110 119.647 119.600 0.262 0.000 2.108 23 M HA -0.279 4.200 4.480 -0.002 0.000 0.261 23 M C 2.317 178.772 176.300 0.259 0.000 1.066 23 M CA 1.823 57.337 55.300 0.356 0.000 1.107 23 M CB -1.326 31.514 32.600 0.400 0.000 1.356 23 M HN 0.350 nan 8.290 nan 0.000 0.406 24 Q N 0.299 120.087 119.800 -0.021 0.000 2.046 24 Q HA -0.111 4.228 4.340 -0.002 0.000 0.200 24 Q C 2.181 178.133 176.000 -0.081 0.000 0.975 24 Q CA 1.188 56.751 55.803 -0.399 0.000 0.836 24 Q CB 0.003 28.419 28.738 -0.537 0.000 0.896 24 Q HN 0.467 nan 8.270 nan 0.000 0.428 25 L N -0.508 120.728 121.223 0.022 0.000 2.012 25 L HA -0.250 4.089 4.340 -0.002 0.000 0.210 25 L C 2.555 179.597 176.870 0.286 0.000 1.073 25 L CA 1.844 56.741 54.840 0.096 0.000 0.748 25 L CB -0.683 41.442 42.059 0.110 0.000 0.891 25 L HN 0.455 nan 8.230 nan 0.000 0.431 26 H N -1.667 117.563 119.070 0.267 0.000 2.352 26 H HA -0.235 4.318 4.556 -0.005 0.000 0.299 26 H C 2.426 178.024 175.328 0.450 0.000 1.097 26 H CA 1.713 57.987 56.048 0.377 0.000 1.311 26 H CB 0.228 30.323 29.762 0.554 0.000 1.377 26 H HN 0.370 nan 8.280 nan 0.000 0.504 27 H N 0.131 119.379 119.070 0.296 0.000 2.329 27 H HA -0.035 4.519 4.556 -0.003 0.000 0.306 27 H C 1.929 177.325 175.328 0.113 0.000 1.062 27 H CA 1.182 57.303 56.048 0.123 0.000 1.364 27 H CB 0.381 30.060 29.762 -0.139 0.000 1.409 27 H HN 0.481 nan 8.280 nan 0.000 0.519 28 Q N -0.240 119.543 119.800 -0.027 0.000 2.245 28 Q HA -0.039 4.300 4.340 -0.002 0.000 0.201 28 Q C 1.930 177.843 176.000 -0.145 0.000 0.955 28 Q CA 0.634 56.355 55.803 -0.138 0.000 0.870 28 Q CB 0.543 29.239 28.738 -0.070 0.000 0.945 28 Q HN 0.291 nan 8.270 nan 0.000 0.461 29 K N -0.570 119.759 120.400 -0.118 0.000 2.216 29 K HA 0.088 4.406 4.320 -0.002 0.000 0.207 29 K C 1.910 178.317 176.600 -0.323 0.000 1.041 29 K CA 0.691 56.840 56.287 -0.230 0.000 0.966 29 K CB -0.308 32.013 32.500 -0.298 0.000 0.955 29 K HN 0.243 nan 8.250 nan 0.000 0.468 30 H N 0.244 119.186 119.070 -0.212 0.000 2.276 30 H HA -0.075 4.479 4.556 -0.004 0.000 0.301 30 H C 2.212 177.289 175.328 -0.418 0.000 1.073 30 H CA 1.659 57.463 56.048 -0.408 0.000 1.311 30 H CB -0.217 29.272 29.762 -0.455 0.000 1.379 30 H HN 0.420 nan 8.280 nan 0.000 0.494 31 H N 0.457 119.458 119.070 -0.116 0.000 2.357 31 H HA -0.047 4.509 4.556 0.000 0.000 0.301 31 H C 2.294 177.590 175.328 -0.053 0.000 1.082 31 H CA 0.815 56.848 56.048 -0.025 0.000 1.342 31 H CB 0.261 30.176 29.762 0.256 0.000 1.389 31 H HN 0.321 nan 8.280 nan 0.000 0.511 32 A N 0.056 122.820 122.820 -0.093 0.000 1.908 32 A HA -0.203 4.116 4.320 -0.002 0.000 0.218 32 A C 2.456 179.958 177.584 -0.136 0.000 1.181 32 A CA 2.154 54.086 52.037 -0.175 0.000 0.627 32 A CB -1.091 17.787 19.000 -0.203 0.000 0.818 32 A HN 0.519 nan 8.150 nan 0.000 0.445 33 T N -1.100 113.331 114.554 -0.205 0.000 2.746 33 T HA -0.157 4.191 4.350 -0.002 0.000 0.267 33 T C 1.737 176.350 174.700 -0.143 0.000 1.039 33 T CA 1.835 63.800 62.100 -0.225 0.000 1.142 33 T CB -0.455 68.205 68.868 -0.346 0.000 0.866 33 T HN 0.549 nan 8.240 nan 0.000 0.444 34 Y N 1.057 121.332 120.300 -0.041 0.000 2.145 34 Y HA -0.088 4.460 4.550 -0.003 0.000 0.286 34 Y C 2.599 178.481 175.900 -0.029 0.000 1.145 34 Y CA -0.086 57.990 58.100 -0.040 0.000 1.148 34 Y CB -1.249 37.183 38.460 -0.047 0.000 0.981 34 Y HN 0.014 nan 8.280 nan 0.000 0.507 35 V N 0.574 120.554 119.914 0.110 0.000 2.295 35 V HA -0.305 3.813 4.120 -0.002 0.000 0.246 35 V C 2.043 178.102 176.094 -0.058 0.000 1.049 35 V CA 2.071 64.317 62.300 -0.091 0.000 1.024 35 V CB -0.625 31.080 31.823 -0.198 0.000 0.648 35 V HN 0.433 nan 8.190 nan 0.000 0.447 36 N N 0.704 119.379 118.700 -0.042 0.000 2.084 36 N HA -0.146 4.592 4.740 -0.002 0.000 0.190 36 N C 1.673 177.185 175.510 0.004 0.000 1.030 36 N CA 1.836 54.868 53.050 -0.030 0.000 0.849 36 N CB -0.679 37.781 38.487 -0.045 0.000 1.012 36 N HN 0.627 nan 8.380 nan 0.000 0.423 37 N N 0.484 119.200 118.700 0.026 0.000 2.120 37 N HA -0.112 4.626 4.740 -0.002 0.000 0.188 37 N C 1.712 177.262 175.510 0.066 0.000 1.024 37 N CA 0.417 53.504 53.050 0.062 0.000 0.852 37 N CB -0.118 38.436 38.487 0.111 0.000 1.003 37 N HN 0.044 nan 8.380 nan 0.000 0.424 38 L N 2.000 123.255 121.223 0.053 0.000 2.013 38 L HA -0.197 4.142 4.340 -0.002 0.000 0.212 38 L C 1.600 178.504 176.870 0.056 0.000 1.073 38 L CA 1.760 56.615 54.840 0.026 0.000 0.753 38 L CB -0.800 41.217 42.059 -0.070 0.000 0.890 38 L HN 0.166 nan 8.230 nan 0.000 0.432 39 N N -0.365 118.373 118.700 0.064 0.000 2.104 39 N HA -0.220 4.518 4.740 -0.002 0.000 0.190 39 N C 1.837 177.385 175.510 0.064 0.000 1.024 39 N CA 1.830 54.934 53.050 0.090 0.000 0.853 39 N CB -0.274 38.243 38.487 0.050 0.000 1.008 39 N HN 0.609 nan 8.380 nan 0.000 0.424 40 Q N 0.201 120.030 119.800 0.049 0.000 2.079 40 Q HA 0.030 4.369 4.340 -0.002 0.000 0.200 40 Q C 2.173 178.208 176.000 0.058 0.000 0.974 40 Q CA 0.864 56.694 55.803 0.045 0.000 0.840 40 Q CB -0.019 28.742 28.738 0.038 0.000 0.898 40 Q HN 0.387 nan 8.270 nan 0.000 0.430 41 I N 0.618 121.228 120.570 0.067 0.000 2.252 41 I HA -0.240 3.928 4.170 -0.002 0.000 0.245 41 I C 2.410 178.575 176.117 0.079 0.000 1.102 41 I CA 1.057 62.401 61.300 0.073 0.000 1.385 41 I CB -0.195 37.855 38.000 0.083 0.000 1.064 41 I HN 0.245 nan 8.210 nan 0.000 0.414 42 E N 1.063 121.316 120.200 0.088 0.000 2.085 42 E HA -0.265 4.084 4.350 -0.002 0.000 0.194 42 E C 2.023 178.690 176.600 0.110 0.000 0.994 42 E CA 1.411 57.876 56.400 0.108 0.000 0.801 42 E CB 0.085 29.869 29.700 0.141 0.000 0.743 42 E HN 0.491 nan 8.360 nan 0.000 0.453 43 E N 0.057 120.308 120.200 0.085 0.000 2.051 43 E HA -0.181 4.167 4.350 -0.002 0.000 0.192 43 E C 2.134 178.793 176.600 0.099 0.000 0.991 43 E CA 0.920 57.367 56.400 0.080 0.000 0.799 43 E CB 0.099 29.828 29.700 0.048 0.000 0.748 43 E HN 0.061 nan 8.360 nan 0.000 0.449 44 K N 0.572 121.019 120.400 0.078 0.000 2.097 44 K HA -0.135 4.184 4.320 -0.002 0.000 0.206 44 K C 2.188 178.830 176.600 0.071 0.000 1.049 44 K CA 0.566 56.893 56.287 0.067 0.000 0.933 44 K CB -0.387 32.146 32.500 0.054 0.000 0.717 44 K HN 0.109 nan 8.250 nan 0.000 0.442 45 L N 1.051 122.323 121.223 0.083 0.000 2.056 45 L HA -0.138 4.200 4.340 -0.002 0.000 0.207 45 L C 2.434 179.354 176.870 0.083 0.000 1.078 45 L CA 1.831 56.716 54.840 0.075 0.000 0.749 45 L CB -0.753 41.355 42.059 0.080 0.000 0.901 45 L HN 0.323 nan 8.230 nan 0.000 0.433 46 H N -0.440 118.649 119.070 0.030 0.000 2.387 46 H HA -0.202 4.352 4.556 -0.003 0.000 0.299 46 H C 2.078 177.418 175.328 0.020 0.000 1.090 46 H CA 1.866 57.929 56.048 0.025 0.000 1.332 46 H CB 0.309 30.086 29.762 0.025 0.000 1.386 46 H HN 0.598 nan 8.280 nan 0.000 0.516 47 E N 0.197 120.452 120.200 0.092 0.000 2.051 47 E HA -0.147 4.202 4.350 -0.002 0.000 0.192 47 E C 2.365 178.956 176.600 -0.016 0.000 0.991 47 E CA 1.050 57.473 56.400 0.039 0.000 0.799 47 E CB -0.088 29.646 29.700 0.057 0.000 0.748 47 E HN 0.479 nan 8.360 nan 0.000 0.449 48 A N 0.584 123.401 122.820 -0.005 0.000 1.877 48 A HA -0.137 4.181 4.320 -0.002 0.000 0.216 48 A C 2.438 179.997 177.584 -0.041 0.000 1.186 48 A CA 1.586 53.615 52.037 -0.013 0.000 0.620 48 A CB -0.766 18.236 19.000 0.003 0.000 0.822 48 A HN 0.238 nan 8.150 nan 0.000 0.443 49 V N 0.003 119.876 119.914 -0.067 0.000 2.343 49 V HA -0.223 3.896 4.120 -0.002 0.000 0.247 49 V C 2.770 178.785 176.094 -0.130 0.000 1.051 49 V CA 2.315 64.560 62.300 -0.093 0.000 1.036 49 V CB -0.870 30.894 31.823 -0.099 0.000 0.654 49 V HN 0.556 nan 8.190 nan 0.000 0.451 50 S N -0.539 115.037 115.700 -0.206 0.000 2.383 50 S HA -0.218 4.251 4.470 -0.002 0.000 0.229 50 S C 1.926 176.476 174.600 -0.083 0.000 1.030 50 S CA 1.442 59.536 58.200 -0.177 0.000 1.002 50 S CB -0.275 62.800 63.200 -0.208 0.000 0.829 50 S HN 0.592 nan 8.310 nan 0.000 0.467 51 K N 0.208 120.572 120.400 -0.060 0.000 2.366 51 K HA 0.094 4.412 4.320 -0.002 0.000 0.198 51 K C 1.280 177.864 176.600 -0.028 0.000 1.044 51 K CA 0.511 56.779 56.287 -0.032 0.000 0.973 51 K CB -0.129 32.359 32.500 -0.019 0.000 0.767 51 K HN 0.441 nan 8.250 nan 0.000 0.475 52 G N 2.198 110.977 108.800 -0.035 0.000 2.147 52 G HA2 -0.311 3.647 3.960 -0.002 0.000 0.244 52 G HA3 -0.311 3.647 3.960 -0.002 0.000 0.244 52 G C -0.348 174.542 174.900 -0.017 0.000 1.005 52 G CA 0.188 45.273 45.100 -0.025 0.000 0.713 52 G HN 0.469 nan 8.290 nan 0.000 0.515 53 N N -0.046 118.644 118.700 -0.016 0.000 2.555 53 N HA 0.425 5.164 4.740 -0.002 0.000 0.244 53 N C 1.671 177.178 175.510 -0.005 0.000 1.114 53 N CA -0.173 52.872 53.050 -0.008 0.000 0.963 53 N CB 0.606 39.090 38.487 -0.005 0.000 1.276 53 N HN 0.020 nan 8.380 nan 0.000 0.510 54 V N 3.738 123.650 119.914 -0.004 0.000 2.358 54 V HA -0.217 3.902 4.120 -0.002 0.000 0.246 54 V C 2.420 178.516 176.094 0.002 0.000 1.047 54 V CA 1.450 63.749 62.300 -0.002 0.000 1.035 54 V CB -0.520 31.302 31.823 -0.002 0.000 0.658 54 V HN 0.704 nan 8.190 nan 0.000 0.452 55 K N 0.434 120.836 120.400 0.003 0.000 2.020 55 K HA -0.284 4.035 4.320 -0.002 0.000 0.212 55 K C 2.107 178.711 176.600 0.008 0.000 1.050 55 K CA 2.353 58.643 56.287 0.005 0.000 0.929 55 K CB -0.208 32.294 32.500 0.005 0.000 0.714 55 K HN 0.573 nan 8.250 nan 0.000 0.443 56 E N -0.262 119.942 120.200 0.008 0.000 2.106 56 E HA -0.167 4.181 4.350 -0.002 0.000 0.192 56 E C 1.987 178.596 176.600 0.016 0.000 0.984 56 E CA 0.923 57.330 56.400 0.012 0.000 0.806 56 E CB -0.105 29.602 29.700 0.011 0.000 0.750 56 E HN 0.476 nan 8.360 nan 0.000 0.458 57 A N 1.203 124.029 122.820 0.012 0.000 1.902 57 A HA -0.168 4.150 4.320 -0.002 0.000 0.217 57 A C 2.162 179.757 177.584 0.019 0.000 1.181 57 A CA 1.062 53.107 52.037 0.015 0.000 0.623 57 A CB -0.537 18.467 19.000 0.006 0.000 0.818 57 A HN 0.133 nan 8.150 nan 0.000 0.443 58 I N -0.256 120.323 120.570 0.015 0.000 2.252 58 I HA -0.251 3.918 4.170 -0.002 0.000 0.245 58 I C 2.937 179.066 176.117 0.020 0.000 1.102 58 I CA 0.970 62.279 61.300 0.016 0.000 1.385 58 I CB -0.356 37.651 38.000 0.012 0.000 1.064 58 I HN 0.345 nan 8.210 nan 0.000 0.414 59 A N 0.806 123.637 122.820 0.019 0.000 1.978 59 A HA -0.149 4.170 4.320 -0.002 0.000 0.220 59 A C 2.215 179.817 177.584 0.029 0.000 1.170 59 A CA 1.435 53.484 52.037 0.021 0.000 0.636 59 A CB -0.771 18.240 19.000 0.018 0.000 0.810 59 A HN 0.437 nan 8.150 nan 0.000 0.448 60 L N -0.734 120.509 121.223 0.034 0.000 2.554 60 L HA -0.103 4.236 4.340 -0.002 0.000 0.226 60 L C 2.552 179.454 176.870 0.053 0.000 1.137 60 L CA 0.307 55.174 54.840 0.045 0.000 0.863 60 L CB -0.335 41.752 42.059 0.047 0.000 0.985 60 L HN 0.491 nan 8.230 nan 0.000 0.451 61 Q N 0.351 120.178 119.800 0.045 0.000 2.050 61 Q HA -0.189 4.149 4.340 -0.002 0.000 0.202 61 Q C -0.407 175.631 176.000 0.064 0.000 0.980 61 Q CA 1.563 57.395 55.803 0.048 0.000 0.840 61 Q CB -1.093 27.667 28.738 0.036 0.000 0.898 61 Q HN 0.418 nan 8.270 nan 0.000 0.424 62 P HA -0.175 nan 4.420 nan 0.000 0.215 62 P C 0.836 178.212 177.300 0.127 0.000 1.153 62 P CA 1.921 65.065 63.100 0.074 0.000 0.853 62 P CB -0.096 31.625 31.700 0.035 0.000 0.788 63 A N -0.981 121.911 122.820 0.120 0.000 1.898 63 A HA -0.141 4.177 4.320 -0.002 0.000 0.216 63 A C 2.153 179.848 177.584 0.186 0.000 1.181 63 A CA 1.257 53.400 52.037 0.176 0.000 0.620 63 A CB -1.605 17.474 19.000 0.130 0.000 0.819 63 A HN 0.147 nan 8.150 nan 0.000 0.442 64 L N -0.073 121.224 121.223 0.123 0.000 2.056 64 L HA -0.107 4.231 4.340 -0.002 0.000 0.207 64 L C 2.351 179.274 176.870 0.087 0.000 1.078 64 L CA 2.554 57.449 54.840 0.092 0.000 0.749 64 L CB -0.404 41.695 42.059 0.065 0.000 0.901 64 L HN 0.448 nan 8.230 nan 0.000 0.433 65 K N -1.349 119.113 120.400 0.104 0.000 2.057 65 K HA -0.244 4.074 4.320 -0.002 0.000 0.207 65 K C 2.196 178.875 176.600 0.132 0.000 1.049 65 K CA 1.834 58.175 56.287 0.090 0.000 0.931 65 K CB -0.395 32.161 32.500 0.093 0.000 0.714 65 K HN 0.349 nan 8.250 nan 0.000 0.440 66 F N 1.354 121.325 119.950 0.037 0.000 2.084 66 F HA -0.174 4.350 4.527 -0.004 0.000 0.296 66 F C 1.537 177.321 175.800 -0.027 0.000 1.111 66 F CA 1.971 60.002 58.000 0.052 0.000 1.224 66 F CB -0.063 39.019 39.000 0.137 0.000 0.991 66 F HN 0.143 nan 8.300 nan 0.000 0.471 67 N N -0.240 118.488 118.700 0.046 0.000 2.207 67 N HA -0.010 4.729 4.740 -0.002 0.000 0.182 67 N C 1.969 177.436 175.510 -0.071 0.000 1.020 67 N CA 1.016 54.059 53.050 -0.011 0.000 0.858 67 N CB -0.667 37.924 38.487 0.173 0.000 0.991 67 N HN 0.364 nan 8.380 nan 0.000 0.427 68 G N 0.151 108.927 108.800 -0.040 0.000 2.402 68 G HA2 -0.162 3.797 3.960 -0.002 0.000 0.216 68 G HA3 -0.162 3.797 3.960 -0.002 0.000 0.216 68 G C 1.570 176.402 174.900 -0.114 0.000 1.162 68 G CA 0.901 45.965 45.100 -0.060 0.000 0.777 68 G HN 0.385 nan 8.290 nan 0.000 0.539 69 G N 0.902 109.607 108.800 -0.158 0.000 2.446 69 G HA2 0.026 3.984 3.960 -0.002 0.000 0.217 69 G HA3 0.026 3.984 3.960 -0.002 0.000 0.217 69 G C 1.811 176.487 174.900 -0.373 0.000 1.168 69 G CA 1.412 46.371 45.100 -0.235 0.000 0.771 69 G HN 0.593 nan 8.290 nan 0.000 0.551 70 G N 0.073 108.531 108.800 -0.570 0.000 2.476 70 G HA2 -0.322 3.636 3.960 -0.002 0.000 0.218 70 G HA3 -0.322 3.636 3.960 -0.002 0.000 0.218 70 G C 1.631 176.366 174.900 -0.275 0.000 1.164 70 G CA 1.541 46.121 45.100 -0.866 0.000 0.768 70 G HN 0.570 nan 8.290 nan 0.000 0.560 71 H N 0.757 119.700 119.070 -0.213 0.000 2.321 71 H HA 0.078 4.632 4.556 -0.004 0.000 0.300 71 H C 2.512 177.780 175.328 -0.100 0.000 1.087 71 H CA 1.505 57.551 56.048 -0.004 0.000 1.319 71 H CB -0.308 29.490 29.762 0.061 0.000 1.379 71 H HN 0.343 nan 8.280 nan 0.000 0.501 72 I N 0.244 120.625 120.570 -0.315 0.000 2.179 72 I HA -0.314 3.855 4.170 -0.002 0.000 0.242 72 I C 2.047 177.908 176.117 -0.426 0.000 1.088 72 I CA 1.386 62.455 61.300 -0.386 0.000 1.357 72 I CB -0.317 37.495 38.000 -0.313 0.000 1.051 72 I HN 0.326 nan 8.210 nan 0.000 0.409 73 N N 0.248 118.628 118.700 -0.534 0.000 2.084 73 N HA -0.192 4.546 4.740 -0.002 0.000 0.190 73 N C 1.851 176.896 175.510 -0.774 0.000 1.030 73 N CA 1.636 54.191 53.050 -0.824 0.000 0.849 73 N CB -0.720 36.922 38.487 -1.408 0.000 1.012 73 N HN 0.466 nan 8.380 nan 0.000 0.423 74 H N 0.134 118.821 119.070 -0.640 0.000 2.389 74 H HA 0.145 4.697 4.556 -0.006 0.000 0.299 74 H C 2.197 176.981 175.328 -0.908 0.000 1.081 74 H CA 1.333 56.878 56.048 -0.838 0.000 1.345 74 H CB -0.145 29.032 29.762 -0.975 0.000 1.393 74 H HN 0.092 nan 8.280 nan 0.000 0.520 75 S N 0.195 115.690 115.700 -0.343 0.000 2.365 75 S HA -0.178 4.290 4.470 -0.002 0.000 0.225 75 S C 2.201 176.765 174.600 -0.060 0.000 1.039 75 S CA 1.516 59.710 58.200 -0.010 0.000 1.033 75 S CB -0.301 62.848 63.200 -0.085 0.000 0.887 75 S HN 0.285 nan 8.310 nan 0.000 0.447 76 I N 0.179 120.673 120.570 -0.127 0.000 2.179 76 I HA -0.169 3.999 4.170 -0.002 0.000 0.242 76 I C 2.123 178.268 176.117 0.046 0.000 1.088 76 I CA 1.104 62.398 61.300 -0.009 0.000 1.357 76 I CB -0.349 37.664 38.000 0.023 0.000 1.051 76 I HN 0.192 nan 8.210 nan 0.000 0.409 77 F N 1.080 120.873 119.950 -0.262 0.000 2.091 77 F HA -0.258 4.274 4.527 0.008 0.000 0.299 77 F C 2.080 177.832 175.800 -0.081 0.000 1.103 77 F CA 1.473 59.313 58.000 -0.267 0.000 1.228 77 F CB -0.736 38.023 39.000 -0.402 0.000 0.984 77 F HN 0.068 nan 8.300 nan 0.000 0.477 78 W N -0.022 121.339 121.300 0.102 0.000 2.363 78 W HA -0.212 4.449 4.660 0.003 0.000 0.296 78 W C 2.657 179.195 176.519 0.030 0.000 1.212 78 W CA 1.228 58.589 57.345 0.027 0.000 1.260 78 W CB -1.248 28.230 29.460 0.031 0.000 1.131 78 W HN 0.103 nan 8.180 nan 0.000 0.530 79 T N -2.790 111.895 114.554 0.219 0.000 3.023 79 T HA -0.061 4.288 4.350 -0.002 0.000 0.266 79 T C 1.181 175.957 174.700 0.127 0.000 1.093 79 T CA 1.170 63.366 62.100 0.159 0.000 1.129 79 T CB -0.740 68.201 68.868 0.122 0.000 0.899 79 T HN 0.255 nan 8.240 nan 0.000 0.491 80 N N 0.460 119.207 118.700 0.078 0.000 2.550 80 N HA 0.191 4.929 4.740 -0.002 0.000 0.186 80 N C -0.237 175.297 175.510 0.040 0.000 1.110 80 N CA 0.124 53.223 53.050 0.081 0.000 0.912 80 N CB -0.081 38.419 38.487 0.021 0.000 0.968 80 N HN 0.440 nan 8.380 nan 0.000 0.448 81 L N 0.124 121.347 121.223 -0.000 0.000 2.333 81 L HA 0.805 5.144 4.340 -0.002 0.000 0.269 81 L C -0.636 176.230 176.870 -0.007 0.000 1.010 81 L CA -0.918 53.886 54.840 -0.060 0.000 0.818 81 L CB 2.048 43.999 42.059 -0.180 0.000 1.306 81 L HN -0.182 nan 8.230 nan 0.000 0.430 82 A N 0.263 123.018 122.820 -0.109 0.000 2.582 82 A HA 0.575 4.893 4.320 -0.002 0.000 0.297 82 A C 0.010 177.527 177.584 -0.113 0.000 1.059 82 A CA -0.010 51.970 52.037 -0.095 0.000 0.705 82 A CB 1.398 20.406 19.000 0.014 0.000 1.279 82 A HN 0.663 nan 8.150 nan 0.000 0.404 83 K N -0.051 120.277 120.400 -0.119 0.000 2.097 83 K HA 0.280 4.598 4.320 -0.002 0.000 0.206 83 K C 0.700 177.292 176.600 -0.013 0.000 1.049 83 K CA 2.371 58.618 56.287 -0.066 0.000 0.933 83 K CB -0.786 31.680 32.500 -0.058 0.000 0.717 83 K HN 1.899 nan 8.250 nan 0.000 0.442 84 D N -0.112 120.291 120.400 0.005 0.000 2.517 84 D HA 0.508 5.147 4.640 -0.002 0.000 0.301 84 D C 1.118 177.448 176.300 0.050 0.000 1.202 84 D CA 0.168 54.187 54.000 0.031 0.000 0.910 84 D CB 0.143 40.962 40.800 0.032 0.000 1.021 84 D HN 0.383 nan 8.370 nan 0.000 0.499 85 G N 0.107 108.943 108.800 0.060 0.000 2.422 85 G HA2 0.375 4.334 3.960 -0.002 0.000 0.218 85 G HA3 0.375 4.334 3.960 -0.002 0.000 0.218 85 G C 1.378 176.367 174.900 0.148 0.000 1.146 85 G CA 1.076 46.227 45.100 0.084 0.000 0.769 85 G HN 1.734 nan 8.290 nan 0.000 0.547 86 G N -1.308 107.582 108.800 0.149 0.000 2.488 86 G HA2 0.385 4.344 3.960 -0.002 0.000 0.237 86 G HA3 0.385 4.344 3.960 -0.002 0.000 0.237 86 G C -0.153 174.854 174.900 0.178 0.000 1.209 86 G CA 0.631 45.813 45.100 0.137 0.000 0.929 86 G HN 1.504 nan 8.290 nan 0.000 0.578 87 E N 0.020 120.285 120.200 0.108 0.000 2.393 87 E HA 0.803 5.152 4.350 -0.002 0.000 0.273 87 E C -2.983 173.582 176.600 -0.059 0.000 0.918 87 E CA -0.892 55.471 56.400 -0.062 0.000 0.773 87 E CB 1.345 30.976 29.700 -0.116 0.000 1.275 87 E HN 0.773 nan 8.360 nan 0.000 0.451 88 P HA 0.154 nan 4.420 nan 0.000 0.267 88 P C 0.029 177.270 177.300 -0.098 0.000 1.200 88 P CA 0.073 63.054 63.100 -0.198 0.000 0.772 88 P CB 0.781 32.181 31.700 -0.500 0.000 0.855 89 S N 1.520 117.212 115.700 -0.013 0.000 2.584 89 S HA 0.296 4.765 4.470 -0.002 0.000 0.270 89 S C 1.490 176.075 174.600 -0.026 0.000 1.346 89 S CA -0.043 58.161 58.200 0.007 0.000 1.018 89 S CB 0.561 63.802 63.200 0.069 0.000 0.899 89 S HN 0.507 nan 8.310 nan 0.000 0.542 90 A N 1.810 124.625 122.820 -0.008 0.000 1.892 90 A HA -0.198 4.121 4.320 -0.002 0.000 0.218 90 A C 2.132 179.720 177.584 0.007 0.000 1.188 90 A CA 1.919 53.949 52.037 -0.012 0.000 0.631 90 A CB -1.375 17.626 19.000 0.002 0.000 0.822 90 A HN 1.057 nan 8.150 nan 0.000 0.447 91 E N -0.368 119.868 120.200 0.060 0.000 2.058 91 E HA -0.217 4.132 4.350 -0.002 0.000 0.194 91 E C 1.845 178.497 176.600 0.088 0.000 0.997 91 E CA 1.475 57.957 56.400 0.138 0.000 0.801 91 E CB -0.609 29.230 29.700 0.232 0.000 0.746 91 E HN 0.433 nan 8.360 nan 0.000 0.450 92 L N 0.466 121.649 121.223 -0.067 0.000 2.046 92 L HA -0.069 4.269 4.340 -0.002 0.000 0.208 92 L C 2.287 178.955 176.870 -0.337 0.000 1.077 92 L CA 1.421 55.954 54.840 -0.511 0.000 0.747 92 L CB -0.501 41.329 42.059 -0.381 0.000 0.896 92 L HN 0.268 nan 8.230 nan 0.000 0.432 93 L N -0.962 120.143 121.223 -0.197 0.000 2.056 93 L HA -0.156 4.182 4.340 -0.002 0.000 0.207 93 L C 2.354 179.165 176.870 -0.099 0.000 1.078 93 L CA 2.263 57.001 54.840 -0.170 0.000 0.749 93 L CB -1.004 40.956 42.059 -0.165 0.000 0.901 93 L HN 0.328 nan 8.230 nan 0.000 0.433 94 T N -0.150 114.370 114.554 -0.057 0.000 2.635 94 T HA -0.260 4.089 4.350 -0.002 0.000 0.267 94 T C 1.878 176.586 174.700 0.013 0.000 1.040 94 T CA 1.670 63.765 62.100 -0.008 0.000 1.156 94 T CB -0.584 68.300 68.868 0.026 0.000 0.863 94 T HN 0.533 nan 8.240 nan 0.000 0.430 95 A N 0.735 123.560 122.820 0.009 0.000 1.902 95 A HA 0.006 4.325 4.320 -0.002 0.000 0.217 95 A C 2.317 179.942 177.584 0.069 0.000 1.181 95 A CA 1.145 53.219 52.037 0.061 0.000 0.623 95 A CB -0.746 18.301 19.000 0.079 0.000 0.818 95 A HN 0.530 nan 8.150 nan 0.000 0.443 96 I N -0.505 120.067 120.570 0.003 0.000 2.179 96 I HA -0.293 3.876 4.170 -0.002 0.000 0.242 96 I C 2.480 178.682 176.117 0.142 0.000 1.088 96 I CA 1.708 63.068 61.300 0.100 0.000 1.357 96 I CB -0.270 37.692 38.000 -0.064 0.000 1.051 96 I HN 0.303 nan 8.210 nan 0.000 0.409 97 K N 0.006 120.430 120.400 0.041 0.000 2.097 97 K HA -0.174 4.144 4.320 -0.002 0.000 0.206 97 K C 2.341 178.968 176.600 0.045 0.000 1.049 97 K CA 1.609 57.916 56.287 0.033 0.000 0.933 97 K CB -0.250 32.246 32.500 -0.006 0.000 0.717 97 K HN 0.161 nan 8.250 nan 0.000 0.442 98 S N 1.038 116.765 115.700 0.045 0.000 2.368 98 S HA -0.148 4.320 4.470 -0.002 0.000 0.225 98 S C 1.303 175.901 174.600 -0.004 0.000 1.030 98 S CA 1.580 59.798 58.200 0.029 0.000 0.999 98 S CB -0.068 63.161 63.200 0.048 0.000 0.844 98 S HN 0.215 nan 8.310 nan 0.000 0.459 99 D N -1.041 119.356 120.400 -0.006 0.000 2.355 99 D HA 0.179 4.817 4.640 -0.002 0.000 0.206 99 D C 0.666 176.674 176.300 -0.487 0.000 1.010 99 D CA 0.538 54.407 54.000 -0.218 0.000 0.875 99 D CB 0.120 40.788 40.800 -0.220 0.000 0.966 99 D HN 0.487 nan 8.370 nan 0.000 0.512 100 F N -0.863 119.093 119.950 0.009 0.000 2.831 100 F HA 0.289 4.813 4.527 -0.005 0.000 0.334 100 F C 1.908 177.696 175.800 -0.019 0.000 1.071 100 F CA 0.245 58.245 58.000 -0.001 0.000 1.172 100 F CB 1.211 40.210 39.000 -0.003 0.000 1.054 100 F HN 0.029 nan 8.300 nan 0.000 0.572 101 G N 0.675 109.544 108.800 0.115 0.000 2.383 101 G HA2 -0.243 3.715 3.960 -0.002 0.000 0.229 101 G HA3 -0.243 3.715 3.960 -0.002 0.000 0.229 101 G C 0.298 175.217 174.900 0.031 0.000 1.089 101 G CA 0.266 45.397 45.100 0.052 0.000 0.640 101 G HN 0.812 nan 8.290 nan 0.000 0.510 102 S N -1.576 114.147 115.700 0.039 0.000 2.615 102 S HA 0.630 5.098 4.470 -0.002 0.000 0.268 102 S C 0.387 174.940 174.600 -0.078 0.000 1.146 102 S CA 0.259 58.440 58.200 -0.033 0.000 0.818 102 S CB 1.316 64.485 63.200 -0.051 0.000 1.111 102 S HN 1.393 nan 8.310 nan 0.000 0.465 103 L N 1.065 122.191 121.223 -0.163 0.000 2.093 103 L HA 0.084 4.423 4.340 -0.002 0.000 0.208 103 L C 1.797 178.498 176.870 -0.281 0.000 1.085 103 L CA 2.162 56.845 54.840 -0.262 0.000 0.755 103 L CB -0.871 40.982 42.059 -0.344 0.000 0.904 103 L HN 0.839 nan 8.230 nan 0.000 0.435 104 D N -0.401 119.869 120.400 -0.217 0.000 2.117 104 D HA -0.170 4.469 4.640 -0.002 0.000 0.197 104 D C 1.883 178.075 176.300 -0.181 0.000 0.987 104 D CA 1.043 54.916 54.000 -0.210 0.000 0.829 104 D CB -0.141 40.572 40.800 -0.145 0.000 0.961 104 D HN 0.373 nan 8.370 nan 0.000 0.460 105 N N 0.474 119.110 118.700 -0.107 0.000 2.142 105 N HA -0.102 4.637 4.740 -0.002 0.000 0.186 105 N C 1.941 177.413 175.510 -0.064 0.000 1.023 105 N CA 0.217 53.248 53.050 -0.033 0.000 0.852 105 N CB -0.459 38.064 38.487 0.061 0.000 0.998 105 N HN 0.253 nan 8.380 nan 0.000 0.424 106 L N 1.079 122.177 121.223 -0.207 0.000 1.994 106 L HA -0.225 4.114 4.340 -0.002 0.000 0.208 106 L C 2.136 178.778 176.870 -0.381 0.000 1.071 106 L CA 1.474 55.995 54.840 -0.532 0.000 0.745 106 L CB -0.235 41.387 42.059 -0.728 0.000 0.892 106 L HN 0.186 nan 8.230 nan 0.000 0.431 107 Q N -0.263 119.241 119.800 -0.493 0.000 2.084 107 Q HA -0.294 4.044 4.340 -0.002 0.000 0.202 107 Q C 2.224 178.030 176.000 -0.322 0.000 0.978 107 Q CA 2.050 57.394 55.803 -0.765 0.000 0.844 107 Q CB -0.196 27.790 28.738 -1.255 0.000 0.898 107 Q HN 0.477 nan 8.270 nan 0.000 0.426 108 K N 0.940 121.208 120.400 -0.220 0.000 2.032 108 K HA -0.241 4.077 4.320 -0.002 0.000 0.209 108 K C 1.986 178.586 176.600 0.001 0.000 1.048 108 K CA 1.677 57.914 56.287 -0.083 0.000 0.927 108 K CB 0.060 32.521 32.500 -0.064 0.000 0.712 108 K HN 0.223 nan 8.250 nan 0.000 0.441 109 Q N 0.182 119.994 119.800 0.020 0.000 2.083 109 Q HA -0.130 4.209 4.340 -0.002 0.000 0.198 109 Q C 2.158 178.231 176.000 0.122 0.000 0.969 109 Q CA 1.039 56.899 55.803 0.094 0.000 0.838 109 Q CB -0.094 28.753 28.738 0.183 0.000 0.900 109 Q HN 0.231 nan 8.270 nan 0.000 0.436 110 L N 0.575 121.876 121.223 0.130 0.000 2.046 110 L HA -0.148 4.191 4.340 -0.002 0.000 0.208 110 L C 2.108 179.108 176.870 0.215 0.000 1.077 110 L CA 1.789 56.760 54.840 0.218 0.000 0.747 110 L CB -0.674 41.602 42.059 0.361 0.000 0.896 110 L HN 0.019 nan 8.230 nan 0.000 0.432 111 S N -0.092 115.758 115.700 0.251 0.000 2.359 111 S HA -0.203 4.265 4.470 -0.002 0.000 0.224 111 S C 2.102 176.754 174.600 0.087 0.000 1.035 111 S CA 1.264 59.583 58.200 0.199 0.000 1.018 111 S CB -0.718 62.615 63.200 0.221 0.000 0.876 111 S HN 0.678 nan 8.310 nan 0.000 0.448 112 A N 1.411 124.276 122.820 0.074 0.000 1.883 112 A HA -0.107 4.212 4.320 -0.002 0.000 0.217 112 A C 2.365 179.978 177.584 0.048 0.000 1.186 112 A CA 2.032 54.098 52.037 0.048 0.000 0.624 112 A CB -1.025 18.003 19.000 0.048 0.000 0.822 112 A HN 0.455 nan 8.150 nan 0.000 0.444 113 S N -0.527 115.215 115.700 0.070 0.000 2.382 113 S HA -0.125 4.344 4.470 -0.002 0.000 0.228 113 S C 2.042 176.669 174.600 0.044 0.000 1.027 113 S CA 1.780 60.022 58.200 0.069 0.000 0.991 113 S CB -0.530 62.731 63.200 0.103 0.000 0.823 113 S HN 0.713 nan 8.310 nan 0.000 0.469 114 T N 2.046 116.619 114.554 0.032 0.000 2.737 114 T HA -0.032 4.316 4.350 -0.002 0.000 0.265 114 T C 1.960 176.637 174.700 -0.038 0.000 1.038 114 T CA 1.149 63.237 62.100 -0.020 0.000 1.144 114 T CB -0.435 68.394 68.868 -0.064 0.000 0.866 114 T HN 0.185 nan 8.240 nan 0.000 0.434 115 V N 1.819 121.713 119.914 -0.033 0.000 2.469 115 V HA -0.156 3.963 4.120 -0.002 0.000 0.251 115 V C 2.719 178.798 176.094 -0.024 0.000 1.064 115 V CA 1.624 63.898 62.300 -0.044 0.000 1.066 115 V CB -1.037 30.762 31.823 -0.040 0.000 0.667 115 V HN 0.537 nan 8.190 nan 0.000 0.461 116 A N -0.633 122.184 122.820 -0.005 0.000 2.206 116 A HA 0.097 4.415 4.320 -0.002 0.000 0.211 116 A C 1.101 178.685 177.584 0.000 0.000 1.158 116 A CA 0.172 52.210 52.037 0.003 0.000 0.761 116 A CB -0.408 18.601 19.000 0.016 0.000 0.801 116 A HN 0.309 nan 8.150 nan 0.000 0.473 117 V N 1.760 121.670 119.914 -0.006 0.000 2.557 117 V HA -0.077 4.042 4.120 -0.002 0.000 0.301 117 V C 0.376 176.454 176.094 -0.027 0.000 1.026 117 V CA 0.515 62.808 62.300 -0.012 0.000 1.137 117 V CB 0.247 32.056 31.823 -0.023 0.000 0.917 117 V HN 0.598 nan 8.190 nan 0.000 0.484 118 Q N 4.030 123.814 119.800 -0.026 0.000 2.314 118 Q HA 0.519 4.858 4.340 -0.002 0.000 0.257 118 Q C 0.874 176.830 176.000 -0.073 0.000 0.975 118 Q CA 0.586 56.366 55.803 -0.038 0.000 0.933 118 Q CB 1.305 30.028 28.738 -0.025 0.000 1.195 118 Q HN 1.103 nan 8.270 nan 0.000 0.426 119 G N 2.317 111.058 108.800 -0.098 0.000 2.512 119 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.240 119 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.240 119 G C -0.545 174.194 174.900 -0.269 0.000 1.246 119 G CA -0.489 44.509 45.100 -0.169 0.000 0.919 119 G HN 0.554 nan 8.290 nan 0.000 0.577 120 S N 0.550 115.976 115.700 -0.458 0.000 2.554 120 S HA 0.792 5.261 4.470 -0.002 0.000 0.278 120 S C 0.684 174.983 174.600 -0.501 0.000 1.242 120 S CA 0.731 58.426 58.200 -0.842 0.000 1.051 120 S CB 1.250 63.338 63.200 -1.854 0.000 0.986 120 S HN 2.229 nan 8.310 nan 0.000 0.502 121 G N 0.623 109.220 108.800 -0.338 0.000 2.325 121 G HA2 0.488 4.446 3.960 -0.002 0.000 0.295 121 G HA3 0.488 4.446 3.960 -0.002 0.000 0.295 121 G C -2.623 172.270 174.900 -0.011 0.000 1.274 121 G CA -0.878 44.272 45.100 0.083 0.000 0.857 121 G HN 0.553 nan 8.290 nan 0.000 0.499 122 W N -0.799 120.489 121.300 -0.019 0.000 3.033 122 W HA 0.662 5.307 4.660 -0.024 0.000 0.336 122 W C 0.224 176.583 176.519 -0.267 0.000 1.173 122 W CA -0.250 56.948 57.345 -0.244 0.000 1.185 122 W CB 2.484 31.762 29.460 -0.304 0.000 1.425 122 W HN 0.916 nan 8.180 nan 0.000 0.536 123 G N 0.905 109.564 108.800 -0.234 0.000 2.415 123 G HA2 0.668 4.627 3.960 -0.002 0.000 0.327 123 G HA3 0.668 4.627 3.960 -0.002 0.000 0.327 123 G C -2.150 172.540 174.900 -0.350 0.000 1.182 123 G CA -0.518 44.489 45.100 -0.155 0.000 0.924 123 G HN 0.440 nan 8.290 nan 0.000 0.470 124 W N 1.001 122.358 121.300 0.096 0.000 3.032 124 W HA 0.505 5.155 4.660 -0.016 0.000 0.335 124 W C -0.745 175.868 176.519 0.157 0.000 1.154 124 W CA -0.971 56.428 57.345 0.089 0.000 1.204 124 W CB 2.418 31.913 29.460 0.059 0.000 1.416 124 W HN 0.464 nan 8.180 nan 0.000 0.521 125 L N 3.126 124.651 121.223 0.504 0.000 2.257 125 L HA 0.893 5.232 4.340 -0.002 0.000 0.290 125 L C -0.067 177.059 176.870 0.427 0.000 1.044 125 L CA 0.107 55.207 54.840 0.434 0.000 0.810 125 L CB 0.221 42.537 42.059 0.428 0.000 1.193 125 L HN 0.445 nan 8.230 nan 0.000 0.425 126 G N 3.369 112.390 108.800 0.368 0.000 2.605 126 G HA2 0.421 4.380 3.960 -0.002 0.000 0.296 126 G HA3 0.421 4.380 3.960 -0.002 0.000 0.296 126 G C -2.238 172.872 174.900 0.350 0.000 1.304 126 G CA -0.509 44.766 45.100 0.292 0.000 0.941 126 G HN 0.514 nan 8.290 nan 0.000 0.475 127 Y N 0.507 120.914 120.300 0.177 0.000 2.328 127 Y HA 0.488 5.037 4.550 -0.003 0.000 0.337 127 Y C 0.007 175.967 175.900 0.100 0.000 0.966 127 Y CA -1.491 56.721 58.100 0.187 0.000 1.136 127 Y CB 1.445 40.039 38.460 0.224 0.000 1.170 127 Y HN 0.596 nan 8.280 nan 0.000 0.470 128 C N 10.803 129.832 119.300 -0.452 0.000 2.442 128 C HA 0.317 4.776 4.460 -0.002 0.000 0.362 128 C C -1.075 173.469 174.990 -0.743 0.000 1.242 128 C CA -1.856 56.908 59.018 -0.425 0.000 1.741 128 C CB -0.171 27.421 27.740 -0.247 0.000 2.378 128 C HN 0.825 nan 8.230 nan 0.000 0.549 129 P HA -0.089 nan 4.420 nan 0.000 0.219 129 P C 1.277 178.483 177.300 -0.157 0.000 1.150 129 P CA 1.346 64.309 63.100 -0.229 0.000 0.814 129 P CB 0.293 31.980 31.700 -0.022 0.000 0.787 130 K N 0.259 120.576 120.400 -0.139 0.000 2.044 130 K HA 0.052 4.371 4.320 -0.002 0.000 0.204 130 K C 2.306 178.853 176.600 -0.088 0.000 1.049 130 K CA 1.607 57.844 56.287 -0.084 0.000 0.945 130 K CB -1.157 31.304 32.500 -0.064 0.000 0.724 130 K HN 0.067 nan 8.250 nan 0.000 0.440 131 G N -0.180 108.545 108.800 -0.125 0.000 2.650 131 G HA2 -0.130 3.829 3.960 -0.002 0.000 0.214 131 G HA3 -0.130 3.829 3.960 -0.002 0.000 0.214 131 G C -0.270 174.570 174.900 -0.100 0.000 1.136 131 G CA 0.206 45.246 45.100 -0.099 0.000 0.789 131 G HN 0.346 nan 8.290 nan 0.000 0.536 132 K N -0.948 119.342 120.400 -0.183 0.000 3.077 132 K HA -0.194 4.124 4.320 -0.002 0.000 0.264 132 K C -0.304 176.304 176.600 0.014 0.000 1.008 132 K CA 0.548 56.781 56.287 -0.090 0.000 0.740 132 K CB -1.357 31.192 32.500 0.080 0.000 1.273 132 K HN 0.513 nan 8.250 nan 0.000 0.477 133 I N -0.252 120.236 120.570 -0.138 0.000 2.828 133 I HA 0.372 4.541 4.170 -0.002 0.000 0.302 133 I C -0.686 175.489 176.117 0.097 0.000 1.101 133 I CA -1.289 60.027 61.300 0.027 0.000 1.031 133 I CB 1.331 39.313 38.000 -0.030 0.000 1.231 133 I HN -0.006 nan 8.210 nan 0.000 0.427 134 L N 6.369 127.732 121.223 0.233 0.000 2.326 134 L HA 0.465 4.804 4.340 -0.002 0.000 0.278 134 L C -0.502 176.535 176.870 0.277 0.000 1.092 134 L CA -0.393 54.670 54.840 0.372 0.000 0.810 134 L CB 1.011 43.388 42.059 0.530 0.000 1.153 134 L HN 0.562 nan 8.230 nan 0.000 0.439 135 K N 2.159 122.762 120.400 0.339 0.000 2.426 135 K HA 0.577 4.896 4.320 -0.002 0.000 0.251 135 K C -1.385 175.461 176.600 0.410 0.000 0.941 135 K CA -0.812 55.656 56.287 0.302 0.000 0.808 135 K CB 2.990 35.582 32.500 0.154 0.000 1.265 135 K HN 0.175 nan 8.250 nan 0.000 0.432 136 V N 1.878 122.040 119.914 0.413 0.000 2.439 136 V HA 0.674 4.793 4.120 -0.002 0.000 0.282 136 V C -0.471 175.777 176.094 0.257 0.000 1.039 136 V CA -0.309 62.201 62.300 0.351 0.000 0.913 136 V CB 1.178 33.211 31.823 0.350 0.000 0.983 136 V HN 0.936 nan 8.190 nan 0.000 0.460 137 A N 3.658 126.637 122.820 0.265 0.000 2.556 137 A HA 0.955 5.274 4.320 -0.002 0.000 0.294 137 A C -0.277 177.464 177.584 0.262 0.000 1.091 137 A CA -0.359 51.814 52.037 0.227 0.000 0.704 137 A CB 2.265 21.385 19.000 0.200 0.000 1.300 137 A HN 0.857 nan 8.150 nan 0.000 0.406 138 T N -2.177 112.506 114.554 0.215 0.000 2.908 138 T HA 0.690 5.039 4.350 -0.002 0.000 0.290 138 T C -0.522 174.322 174.700 0.241 0.000 1.034 138 T CA -0.662 61.573 62.100 0.224 0.000 1.010 138 T CB 1.129 70.079 68.868 0.138 0.000 1.068 138 T HN 0.915 nan 8.240 nan 0.000 0.481 139 C N 1.707 121.187 119.300 0.299 0.000 2.563 139 C HA 0.906 5.364 4.460 -0.002 0.000 0.314 139 C C 0.736 175.885 174.990 0.265 0.000 1.199 139 C CA -0.853 58.328 59.018 0.271 0.000 1.564 139 C CB 0.861 28.795 27.740 0.323 0.000 2.173 139 C HN 1.240 nan 8.230 nan 0.000 0.485 140 A N 3.560 126.500 122.820 0.199 0.000 2.327 140 A HA 0.637 4.956 4.320 -0.002 0.000 0.283 140 A C 0.581 178.332 177.584 0.279 0.000 1.127 140 A CA 0.198 52.339 52.037 0.175 0.000 0.810 140 A CB 0.105 19.168 19.000 0.105 0.000 1.066 140 A HN 1.097 nan 8.150 nan 0.000 0.492 141 N N 0.126 118.995 118.700 0.282 0.000 1.241 141 N HA -0.195 4.544 4.740 -0.002 0.000 0.135 141 N C 0.218 176.242 175.510 0.857 0.000 0.723 141 N CA 1.733 55.114 53.050 0.552 0.000 0.950 141 N CB -0.614 38.161 38.487 0.480 0.000 1.215 141 N HN 0.767 nan 8.380 nan 0.000 0.520 142 Q N 1.604 121.792 119.800 0.646 0.000 2.188 142 Q HA 0.195 4.534 4.340 -0.002 0.000 0.212 142 Q C -0.930 175.116 176.000 0.077 0.000 0.846 142 Q CA 0.015 55.965 55.803 0.245 0.000 0.989 142 Q CB -0.212 28.384 28.738 -0.237 0.000 1.114 142 Q HN 0.413 nan 8.270 nan 0.000 0.488 143 D N 3.982 124.482 120.400 0.167 0.000 2.502 143 D HA 0.012 4.651 4.640 -0.002 0.000 0.249 143 D C -2.112 174.159 176.300 -0.049 0.000 1.188 143 D CA -0.659 53.381 54.000 0.067 0.000 0.890 143 D CB 0.592 41.452 40.800 0.100 0.000 1.140 143 D HN 0.115 nan 8.370 nan 0.000 0.505 144 P HA 0.034 nan 4.420 nan 0.000 0.284 144 P C 0.862 177.984 177.300 -0.297 0.000 1.253 144 P CA -0.689 62.246 63.100 -0.275 0.000 0.800 144 P CB 1.302 32.841 31.700 -0.269 0.000 0.961 145 L N 3.302 124.212 121.223 -0.521 0.000 1.970 145 L HA -0.194 4.145 4.340 -0.002 0.000 0.212 145 L C 2.429 179.107 176.870 -0.321 0.000 1.071 145 L CA 2.133 56.663 54.840 -0.516 0.000 0.751 145 L CB -1.136 40.331 42.059 -0.986 0.000 0.889 145 L HN 0.485 nan 8.230 nan 0.000 0.432 146 E N -1.100 118.903 120.200 -0.329 0.000 2.047 146 E HA -0.190 4.158 4.350 -0.002 0.000 0.191 146 E C 2.097 178.613 176.600 -0.142 0.000 0.987 146 E CA 0.987 57.263 56.400 -0.206 0.000 0.799 146 E CB -0.203 29.382 29.700 -0.191 0.000 0.752 146 E HN 0.603 nan 8.360 nan 0.000 0.449 147 A N 0.311 123.045 122.820 -0.143 0.000 1.933 147 A HA -0.177 4.142 4.320 -0.002 0.000 0.218 147 A C 2.340 179.881 177.584 -0.072 0.000 1.175 147 A CA 2.237 54.217 52.037 -0.094 0.000 0.628 147 A CB -0.793 18.154 19.000 -0.089 0.000 0.814 147 A HN 0.485 nan 8.150 nan 0.000 0.444 148 T N -4.722 109.783 114.554 -0.082 0.000 3.037 148 T HA 0.060 4.408 4.350 -0.002 0.000 0.251 148 T C 1.356 176.032 174.700 -0.041 0.000 1.079 148 T CA 1.582 63.653 62.100 -0.049 0.000 1.067 148 T CB -0.087 68.761 68.868 -0.032 0.000 0.948 148 T HN 0.586 nan 8.240 nan 0.000 0.496 149 T N -3.623 110.895 114.554 -0.060 0.000 2.993 149 T HA 0.514 4.863 4.350 -0.002 0.000 0.260 149 T C 1.921 176.592 174.700 -0.049 0.000 0.939 149 T CA 0.801 62.875 62.100 -0.044 0.000 0.886 149 T CB 0.029 68.874 68.868 -0.037 0.000 1.209 149 T HN 0.876 nan 8.240 nan 0.000 0.518 150 G N 1.789 110.550 108.800 -0.065 0.000 2.225 150 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.254 150 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.254 150 G C -0.015 174.847 174.900 -0.064 0.000 0.988 150 G CA 0.199 45.263 45.100 -0.060 0.000 0.625 150 G HN 0.663 nan 8.290 nan 0.000 0.527 151 L N 1.623 122.804 121.223 -0.071 0.000 2.410 151 L HA 0.405 4.744 4.340 -0.002 0.000 0.273 151 L C 0.890 177.714 176.870 -0.076 0.000 1.152 151 L CA -0.661 54.147 54.840 -0.054 0.000 0.855 151 L CB 1.322 43.363 42.059 -0.030 0.000 1.129 151 L HN -0.014 nan 8.230 nan 0.000 0.463 152 V N 5.658 125.574 119.914 0.003 0.000 2.455 152 V HA 0.161 4.279 4.120 -0.002 0.000 0.273 152 V C -1.815 174.276 176.094 -0.005 0.000 1.045 152 V CA -1.485 60.815 62.300 0.000 0.000 0.976 152 V CB 0.633 32.520 31.823 0.107 0.000 0.993 152 V HN 0.620 nan 8.190 nan 0.000 0.475 153 P HA 0.223 nan 4.420 nan 0.000 0.276 153 P C 0.175 177.523 177.300 0.081 0.000 1.235 153 P CA 0.019 62.998 63.100 -0.203 0.000 0.772 153 P CB 1.404 32.647 31.700 -0.762 0.000 0.871 154 L N 2.078 123.468 121.223 0.278 0.000 2.526 154 L HA 0.375 4.713 4.340 -0.002 0.000 0.210 154 L C 0.569 177.693 176.870 0.423 0.000 1.048 154 L CA 0.521 55.559 54.840 0.329 0.000 0.852 154 L CB 0.087 42.361 42.059 0.358 0.000 1.128 154 L HN 0.255 nan 8.230 nan 0.000 0.482 155 F N 0.769 120.903 119.950 0.307 0.000 2.588 155 F HA 0.698 5.226 4.527 0.002 0.000 0.318 155 F C -0.286 175.606 175.800 0.154 0.000 1.155 155 F CA -0.895 57.196 58.000 0.151 0.000 0.967 155 F CB 1.658 40.622 39.000 -0.061 0.000 1.236 155 F HN -0.158 nan 8.300 nan 0.000 0.455 156 G N 5.477 113.797 108.800 -0.801 0.000 2.481 156 G HA2 0.691 4.649 3.960 -0.002 0.000 0.315 156 G HA3 0.691 4.649 3.960 -0.002 0.000 0.315 156 G C -1.786 172.477 174.900 -1.062 0.000 1.231 156 G CA -0.842 43.453 45.100 -1.341 0.000 0.968 156 G HN 0.634 nan 8.290 nan 0.000 0.482 157 I N 1.336 121.374 120.570 -0.887 0.000 2.439 157 I HA 0.186 4.355 4.170 -0.002 0.000 0.283 157 I C -1.047 174.553 176.117 -0.862 0.000 1.023 157 I CA -0.745 60.142 61.300 -0.687 0.000 1.100 157 I CB 2.112 39.768 38.000 -0.574 0.000 1.238 157 I HN 0.303 nan 8.210 nan 0.000 0.445 158 D N 6.142 125.698 120.400 -1.408 0.000 2.339 158 D HA 0.142 4.781 4.640 -0.002 0.000 0.256 158 D C 0.647 176.507 176.300 -0.733 0.000 1.214 158 D CA -0.019 52.864 54.000 -1.863 0.000 0.877 158 D CB 1.407 40.810 40.800 -2.328 0.000 1.111 158 D HN 0.359 nan 8.370 nan 0.000 0.478 159 V N 1.602 121.183 119.914 -0.554 0.000 3.121 159 V HA 0.361 4.479 4.120 -0.002 0.000 0.344 159 V C 0.290 176.337 176.094 -0.078 0.000 1.390 159 V CA -1.068 61.169 62.300 -0.104 0.000 1.177 159 V CB -1.195 30.598 31.823 -0.050 0.000 1.163 159 V HN 0.279 nan 8.190 nan 0.000 0.484 160 W N 1.595 122.552 121.300 -0.571 0.000 2.193 160 W HA 0.274 4.953 4.660 0.032 0.000 0.338 160 W C 1.575 177.655 176.519 -0.730 0.000 1.310 160 W CA 0.192 57.159 57.345 -0.631 0.000 1.243 160 W CB 0.353 29.204 29.460 -1.015 0.000 1.165 160 W HN 0.279 nan 8.180 nan 0.000 0.566 161 E N 0.509 120.433 120.200 -0.460 0.000 2.265 161 E HA -0.268 4.081 4.350 -0.002 0.000 0.196 161 E C 1.925 178.117 176.600 -0.680 0.000 0.996 161 E CA 1.425 57.375 56.400 -0.750 0.000 0.832 161 E CB -0.198 29.247 29.700 -0.425 0.000 0.756 161 E HN 0.630 nan 8.360 nan 0.000 0.491 162 H N -1.084 117.773 119.070 -0.356 0.000 2.524 162 H HA 0.172 4.727 4.556 -0.002 0.000 0.282 162 H C 1.734 176.737 175.328 -0.543 0.000 1.016 162 H CA 0.750 56.551 56.048 -0.411 0.000 1.270 162 H CB 0.076 29.507 29.762 -0.552 0.000 1.394 162 H HN 0.097 nan 8.280 nan 0.000 0.568 163 A N 0.823 123.276 122.820 -0.611 0.000 2.119 163 A HA -0.031 4.287 4.320 -0.002 0.000 0.216 163 A C 1.335 178.682 177.584 -0.394 0.000 1.152 163 A CA 0.840 52.605 52.037 -0.453 0.000 0.708 163 A CB -0.561 18.199 19.000 -0.400 0.000 0.805 163 A HN 0.778 nan 8.150 nan 0.000 0.460 164 Y N -7.734 112.306 120.300 -0.434 0.000 2.617 164 Y HA 0.330 4.876 4.550 -0.007 0.000 0.280 164 Y C 1.456 177.340 175.900 -0.027 0.000 1.005 164 Y CA -0.521 57.358 58.100 -0.368 0.000 1.194 164 Y CB -0.262 37.637 38.460 -0.937 0.000 1.405 164 Y HN -0.012 nan 8.280 nan 0.000 0.580 165 Y N 1.906 121.987 120.300 -0.365 0.000 2.145 165 Y HA -0.181 4.368 4.550 -0.002 0.000 0.286 165 Y C 2.119 178.013 175.900 -0.009 0.000 1.145 165 Y CA 2.402 60.418 58.100 -0.140 0.000 1.148 165 Y CB -0.184 38.119 38.460 -0.261 0.000 0.981 165 Y HN 0.202 nan 8.280 nan 0.000 0.507 166 L N -0.198 121.095 121.223 0.117 0.000 2.081 166 L HA -0.314 4.025 4.340 -0.002 0.000 0.212 166 L C 2.509 179.372 176.870 -0.012 0.000 1.080 166 L CA 2.068 56.944 54.840 0.061 0.000 0.754 166 L CB -0.498 41.581 42.059 0.033 0.000 0.893 166 L HN 0.372 nan 8.230 nan 0.000 0.433 167 Q N -1.063 118.729 119.800 -0.012 0.000 2.159 167 Q HA -0.114 4.224 4.340 -0.002 0.000 0.194 167 Q C 1.899 177.764 176.000 -0.226 0.000 0.968 167 Q CA 0.942 56.661 55.803 -0.141 0.000 0.837 167 Q CB -0.007 28.615 28.738 -0.193 0.000 0.920 167 Q HN 0.445 nan 8.270 nan 0.000 0.485 168 Y N 0.427 120.711 120.300 -0.027 0.000 2.482 168 Y HA 0.134 4.683 4.550 -0.001 0.000 0.270 168 Y C 0.622 176.424 175.900 -0.163 0.000 1.152 168 Y CA 0.023 58.102 58.100 -0.036 0.000 1.292 168 Y CB 0.490 38.974 38.460 0.039 0.000 1.070 168 Y HN 0.054 nan 8.280 nan 0.000 0.528 169 K N 0.144 120.379 120.400 -0.275 0.000 1.867 169 K HA -0.335 3.984 4.320 -0.002 0.000 0.140 169 K C 0.990 177.129 176.600 -0.768 0.000 1.408 169 K CA 1.820 57.568 56.287 -0.897 0.000 0.461 169 K CB -1.496 30.735 32.500 -0.448 0.000 0.594 169 K HN 0.428 nan 8.250 nan 0.000 0.888 170 N N 1.055 119.535 118.700 -0.365 0.000 2.512 170 N HA -0.053 4.685 4.740 -0.002 0.000 0.183 170 N C 0.217 175.759 175.510 0.055 0.000 1.073 170 N CA 1.099 54.168 53.050 0.031 0.000 0.911 170 N CB 0.005 38.545 38.487 0.089 0.000 0.964 170 N HN 0.185 nan 8.380 nan 0.000 0.447 171 V N 2.352 122.270 119.914 0.008 0.000 1.973 171 V HA 0.113 4.232 4.120 -0.002 0.000 0.255 171 V C 1.978 177.999 176.094 -0.122 0.000 1.605 171 V CA -0.260 62.037 62.300 -0.005 0.000 1.542 171 V CB -0.739 31.112 31.823 0.047 0.000 1.504 171 V HN 0.284 nan 8.190 nan 0.000 0.505 172 R N 3.211 123.548 120.500 -0.273 0.000 2.103 172 R HA -0.162 4.177 4.340 -0.002 0.000 0.242 172 R C -0.594 175.482 176.300 -0.373 0.000 1.142 172 R CA 2.003 57.720 56.100 -0.637 0.000 0.960 172 R CB -0.863 29.121 30.300 -0.526 0.000 0.858 172 R HN 0.476 nan 8.270 nan 0.000 0.439 173 P HA -0.096 nan 4.420 nan 0.000 0.218 173 P C 0.293 177.517 177.300 -0.128 0.000 1.148 173 P CA 1.318 64.339 63.100 -0.132 0.000 0.822 173 P CB -0.056 31.605 31.700 -0.065 0.000 0.784 174 D N -1.954 118.383 120.400 -0.104 0.000 2.144 174 D HA -0.180 4.459 4.640 -0.002 0.000 0.200 174 D C 1.841 178.009 176.300 -0.219 0.000 0.978 174 D CA 1.059 55.041 54.000 -0.030 0.000 0.833 174 D CB -0.933 39.972 40.800 0.175 0.000 0.961 174 D HN 0.274 nan 8.370 nan 0.000 0.470 175 Y N 1.060 120.874 120.300 -0.810 0.000 2.163 175 Y HA -0.202 4.345 4.550 -0.006 0.000 0.288 175 Y C 2.104 177.707 175.900 -0.494 0.000 1.136 175 Y CA 1.174 58.593 58.100 -1.135 0.000 1.147 175 Y CB -0.239 37.427 38.460 -1.324 0.000 0.987 175 Y HN -0.208 nan 8.280 nan 0.000 0.509 176 V N 1.836 121.373 119.914 -0.628 0.000 2.343 176 V HA -0.340 3.778 4.120 -0.002 0.000 0.247 176 V C 1.944 177.890 176.094 -0.248 0.000 1.051 176 V CA 2.353 64.327 62.300 -0.544 0.000 1.036 176 V CB -0.768 30.883 31.823 -0.285 0.000 0.654 176 V HN 0.547 nan 8.190 nan 0.000 0.451 177 N N 0.328 118.977 118.700 -0.085 0.000 2.270 177 N HA -0.083 4.655 4.740 -0.002 0.000 0.181 177 N C 1.860 177.445 175.510 0.126 0.000 1.016 177 N CA 1.300 54.423 53.050 0.122 0.000 0.870 177 N CB -0.105 38.427 38.487 0.076 0.000 0.979 177 N HN 0.502 nan 8.380 nan 0.000 0.431 178 A N 1.445 124.256 122.820 -0.016 0.000 2.066 178 A HA 0.018 4.337 4.320 -0.002 0.000 0.218 178 A C 2.074 179.648 177.584 -0.017 0.000 1.157 178 A CA 0.283 52.344 52.037 0.040 0.000 0.670 178 A CB -0.392 18.681 19.000 0.122 0.000 0.804 178 A HN 0.231 nan 8.150 nan 0.000 0.453 179 I N -1.601 118.835 120.570 -0.223 0.000 2.567 179 I HA -0.245 3.923 4.170 -0.002 0.000 0.257 179 I C 1.881 177.863 176.117 -0.226 0.000 1.184 179 I CA 0.946 62.069 61.300 -0.295 0.000 1.451 179 I CB -0.085 37.573 38.000 -0.570 0.000 1.089 179 I HN 0.618 nan 8.210 nan 0.000 0.441 180 W N 1.157 122.437 121.300 -0.033 0.000 2.392 180 W HA -0.184 4.475 4.660 -0.002 0.000 0.279 180 W C 2.343 178.856 176.519 -0.010 0.000 1.225 180 W CA 0.720 58.048 57.345 -0.027 0.000 1.233 180 W CB -0.204 29.255 29.460 -0.001 0.000 1.122 180 W HN -0.041 nan 8.180 nan 0.000 0.561 181 K N 0.292 120.802 120.400 0.183 0.000 2.209 181 K HA -0.101 4.218 4.320 -0.002 0.000 0.204 181 K C 1.416 178.055 176.600 0.066 0.000 1.048 181 K CA 1.331 57.692 56.287 0.124 0.000 0.940 181 K CB -0.341 32.216 32.500 0.095 0.000 0.729 181 K HN 0.343 nan 8.250 nan 0.000 0.451 182 I N -3.174 117.401 120.570 0.009 0.000 3.927 182 I HA 0.324 4.492 4.170 -0.002 0.000 0.332 182 I C -0.054 176.001 176.117 -0.104 0.000 1.485 182 I CA -0.768 60.505 61.300 -0.045 0.000 1.131 182 I CB 0.650 38.608 38.000 -0.069 0.000 1.092 182 I HN -0.236 nan 8.210 nan 0.000 0.410 183 A N 2.248 124.963 122.820 -0.175 0.000 2.444 183 A HA 0.165 4.483 4.320 -0.002 0.000 0.273 183 A C 0.189 177.472 177.584 -0.501 0.000 1.136 183 A CA -0.064 51.680 52.037 -0.489 0.000 0.799 183 A CB -0.182 18.168 19.000 -1.084 0.000 1.081 183 A HN 0.480 nan 8.150 nan 0.000 0.509 184 N N 3.069 121.585 118.700 -0.307 0.000 2.739 184 N HA 0.052 4.791 4.740 -0.002 0.000 0.266 184 N C 0.496 175.911 175.510 -0.159 0.000 1.168 184 N CA -0.348 52.621 53.050 -0.136 0.000 1.055 184 N CB -0.336 38.150 38.487 -0.003 0.000 1.393 184 N HN 0.743 nan 8.380 nan 0.000 0.514 185 W N 2.182 123.474 121.300 -0.014 0.000 2.374 185 W HA -0.099 4.561 4.660 -0.001 0.000 0.288 185 W C 2.222 178.752 176.519 0.018 0.000 1.218 185 W CA 0.413 57.744 57.345 -0.023 0.000 1.245 185 W CB 0.145 29.579 29.460 -0.043 0.000 1.126 185 W HN 0.452 nan 8.180 nan 0.000 0.545 186 K N 0.885 121.421 120.400 0.226 0.000 2.032 186 K HA -0.275 4.043 4.320 -0.002 0.000 0.209 186 K C 1.995 178.679 176.600 0.139 0.000 1.048 186 K CA 1.804 58.186 56.287 0.158 0.000 0.927 186 K CB -0.658 31.912 32.500 0.117 0.000 0.712 186 K HN 0.115 nan 8.250 nan 0.000 0.441 187 N N 0.358 119.128 118.700 0.117 0.000 2.120 187 N HA -0.143 4.595 4.740 -0.002 0.000 0.188 187 N C 1.769 177.364 175.510 0.142 0.000 1.024 187 N CA 1.549 54.667 53.050 0.114 0.000 0.852 187 N CB 0.037 38.586 38.487 0.102 0.000 1.003 187 N HN 0.059 nan 8.380 nan 0.000 0.424 188 V N 0.960 120.963 119.914 0.148 0.000 2.332 188 V HA -0.183 3.936 4.120 -0.002 0.000 0.248 188 V C 2.492 178.736 176.094 0.251 0.000 1.055 188 V CA 1.683 64.103 62.300 0.201 0.000 1.038 188 V CB -0.748 31.164 31.823 0.148 0.000 0.651 188 V HN 0.304 nan 8.190 nan 0.000 0.450 189 S N -0.544 115.305 115.700 0.248 0.000 2.368 189 S HA -0.224 4.244 4.470 -0.002 0.000 0.225 189 S C 1.939 176.671 174.600 0.220 0.000 1.030 189 S CA 1.641 59.982 58.200 0.236 0.000 0.999 189 S CB -0.277 63.034 63.200 0.185 0.000 0.844 189 S HN 0.704 nan 8.310 nan 0.000 0.459 190 E N 0.882 121.180 120.200 0.163 0.000 2.051 190 E HA -0.106 4.242 4.350 -0.002 0.000 0.192 190 E C 2.405 179.070 176.600 0.108 0.000 0.991 190 E CA 0.834 57.304 56.400 0.117 0.000 0.799 190 E CB -0.099 29.657 29.700 0.094 0.000 0.748 190 E HN 0.376 nan 8.360 nan 0.000 0.449 191 R N -0.117 120.465 120.500 0.137 0.000 2.096 191 R HA -0.142 4.197 4.340 -0.002 0.000 0.235 191 R C 2.263 178.638 176.300 0.125 0.000 1.127 191 R CA 1.204 57.377 56.100 0.122 0.000 0.968 191 R CB -0.379 30.010 30.300 0.150 0.000 0.861 191 R HN 0.167 nan 8.270 nan 0.000 0.440 192 F N 1.548 121.508 119.950 0.017 0.000 2.102 192 F HA -0.167 4.358 4.527 -0.004 0.000 0.298 192 F C 2.291 178.014 175.800 -0.130 0.000 1.105 192 F CA 1.303 59.263 58.000 -0.067 0.000 1.239 192 F CB -0.474 38.514 39.000 -0.020 0.000 0.991 192 F HN -0.017 nan 8.300 nan 0.000 0.474 193 A N 0.591 123.365 122.820 -0.076 0.000 1.883 193 A HA -0.223 4.096 4.320 -0.002 0.000 0.217 193 A C 2.266 179.737 177.584 -0.189 0.000 1.186 193 A CA 1.998 53.937 52.037 -0.165 0.000 0.624 193 A CB -0.698 18.293 19.000 -0.015 0.000 0.822 193 A HN 0.476 nan 8.150 nan 0.000 0.444 194 K N -0.245 120.093 120.400 -0.103 0.000 2.097 194 K HA -0.032 4.286 4.320 -0.002 0.000 0.206 194 K C 2.183 178.716 176.600 -0.112 0.000 1.049 194 K CA 1.108 57.348 56.287 -0.079 0.000 0.933 194 K CB -0.350 32.134 32.500 -0.026 0.000 0.717 194 K HN 0.426 nan 8.250 nan 0.000 0.442 195 A N 1.579 124.300 122.820 -0.165 0.000 2.067 195 A HA -0.154 4.165 4.320 -0.002 0.000 0.219 195 A C 1.791 179.252 177.584 -0.205 0.000 1.158 195 A CA 1.080 53.039 52.037 -0.131 0.000 0.661 195 A CB -0.224 18.726 19.000 -0.083 0.000 0.801 195 A HN 0.316 nan 8.150 nan 0.000 0.452 196 Q N -0.420 119.120 119.800 -0.434 0.000 2.403 196 Q HA 0.061 4.400 4.340 -0.002 0.000 0.203 196 Q C 0.344 176.255 176.000 -0.148 0.000 0.932 196 Q CA 0.043 55.631 55.803 -0.357 0.000 0.945 196 Q CB 0.223 28.611 28.738 -0.582 0.000 1.045 196 Q HN 0.753 nan 8.270 nan 0.000 0.511 197 Q N 0.000 119.734 119.800 -0.110 0.000 2.315 197 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 197 Q CA 0.000 55.768 55.803 -0.059 0.000 1.022 197 Q CB 0.000 28.706 28.738 -0.053 0.000 1.108 197 Q HN 0.000 nan 8.270 nan 0.000 0.481