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 1e2t_1_H DATA FIRST_RESID 0 DATA SEQUENCE HMTSFLHAYF TRLHCQPLGV PTVEALRTLH LAHNCAIPFE NLDVLLPREI DATA SEQUENCE QLDETALEEK LLYARRGGYC FELNGLFERA LRDIGFNVRS LLGRVILSHP DATA SEQUENCE ASLPPRTHRL LLVDVEDEQW IADVGFGGQT LTAPLRLQAE IAQQTPHGEY DATA SEQUENCE RLMQEGSTWI LQFRHHEHWQ SMYCFDLGVQ QQSDHVMGNF WSAHWPQSHF DATA SEQUENCE RHHLLMCRHL PDGGKLTLTN FHFTRYHQGH AVEQVNVPDV PSLYQLLQQQ DATA SEQUENCE FGLGVNDVKH GFTEAELAAV MAAF 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 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.413 175.328 0.142 0.000 0.993 0 H CA 0.000 56.103 56.048 0.091 0.000 1.023 0 H CB 0.000 29.811 29.762 0.082 0.000 1.292 1 M N 3.754 123.442 119.600 0.146 0.000 2.215 1 M HA 0.126 4.606 4.480 -0.000 0.000 0.251 1 M C -0.445 176.016 176.300 0.267 0.000 0.987 1 M CA -0.500 54.982 55.300 0.303 0.000 1.025 1 M CB 1.321 34.046 32.600 0.208 0.000 2.064 1 M HN 0.760 nan 8.290 nan 0.000 0.473 2 T N -0.685 114.105 114.554 0.394 0.000 2.813 2 T HA 0.172 4.522 4.350 -0.000 0.000 0.297 2 T C 1.148 175.996 174.700 0.247 0.000 1.036 2 T CA 0.106 62.394 62.100 0.314 0.000 1.044 2 T CB 1.521 70.555 68.868 0.277 0.000 0.993 2 T HN 0.650 nan 8.240 nan 0.000 0.535 3 S N 0.819 116.647 115.700 0.215 0.000 2.380 3 S HA -0.186 4.284 4.470 -0.000 0.000 0.229 3 S C 1.515 176.285 174.600 0.282 0.000 1.043 3 S CA 1.734 60.064 58.200 0.216 0.000 1.038 3 S CB -0.981 62.333 63.200 0.190 0.000 0.872 3 S HN 0.692 nan 8.310 nan 0.000 0.456 4 F N 1.773 121.801 119.950 0.130 0.000 2.039 4 F HA 0.018 4.545 4.527 -0.000 0.000 0.294 4 F C 1.916 177.761 175.800 0.074 0.000 1.130 4 F CA 1.469 59.516 58.000 0.077 0.000 1.189 4 F CB -1.050 37.948 39.000 -0.002 0.000 0.983 4 F HN 0.254 nan 8.300 nan 0.000 0.471 5 L N 0.762 121.949 121.223 -0.061 0.000 2.151 5 L HA -0.286 4.054 4.340 -0.000 0.000 0.215 5 L C 2.376 179.155 176.870 -0.152 0.000 1.084 5 L CA 2.292 56.994 54.840 -0.230 0.000 0.764 5 L CB -1.548 40.564 42.059 0.088 0.000 0.891 5 L HN 0.451 nan 8.230 nan 0.000 0.435 6 H N -0.439 118.624 119.070 -0.012 0.000 2.274 6 H HA -0.105 4.450 4.556 -0.001 0.000 0.296 6 H C 2.036 177.372 175.328 0.014 0.000 1.061 6 H CA 2.136 58.239 56.048 0.091 0.000 1.226 6 H CB -0.464 29.359 29.762 0.101 0.000 1.370 6 H HN 0.294 nan 8.280 nan 0.000 0.507 7 A N -0.449 122.259 122.820 -0.186 0.000 2.131 7 A HA -0.190 4.129 4.320 -0.000 0.000 0.220 7 A C 2.258 179.673 177.584 -0.281 0.000 1.158 7 A CA 1.567 53.468 52.037 -0.226 0.000 0.665 7 A CB -1.254 17.783 19.000 0.062 0.000 0.795 7 A HN 0.700 nan 8.150 nan 0.000 0.460 8 Y N -0.366 119.576 120.300 -0.598 0.000 2.109 8 Y HA -0.166 4.384 4.550 -0.000 0.000 0.285 8 Y C 1.865 177.500 175.900 -0.440 0.000 1.131 8 Y CA 1.683 59.368 58.100 -0.692 0.000 1.121 8 Y CB -0.718 37.123 38.460 -1.031 0.000 0.987 8 Y HN 0.286 nan 8.280 nan 0.000 0.495 9 F N 0.313 120.088 119.950 -0.291 0.000 2.126 9 F HA -0.224 4.303 4.527 -0.000 0.000 0.299 9 F C 2.530 178.149 175.800 -0.302 0.000 1.096 9 F CA 1.916 59.738 58.000 -0.297 0.000 1.255 9 F CB -1.468 37.473 39.000 -0.098 0.000 0.997 9 F HN 0.003 nan 8.300 nan 0.000 0.479 10 T N -0.352 114.132 114.554 -0.117 0.000 2.652 10 T HA -0.275 4.075 4.350 -0.000 0.000 0.267 10 T C 2.126 176.694 174.700 -0.220 0.000 1.039 10 T CA 1.778 63.783 62.100 -0.157 0.000 1.153 10 T CB -0.367 68.357 68.868 -0.240 0.000 0.863 10 T HN 0.164 nan 8.240 nan 0.000 0.428 11 R N 0.542 120.855 120.500 -0.311 0.000 2.115 11 R HA 0.082 4.422 4.340 -0.000 0.000 0.230 11 R C 2.055 177.994 176.300 -0.601 0.000 1.111 11 R CA 0.882 56.736 56.100 -0.409 0.000 0.976 11 R CB -0.334 29.762 30.300 -0.340 0.000 0.870 11 R HN 0.367 nan 8.270 nan 0.000 0.445 12 L N 0.649 121.546 121.223 -0.543 0.000 2.610 12 L HA -0.027 4.313 4.340 -0.000 0.000 0.232 12 L C -0.160 176.564 176.870 -0.243 0.000 1.149 12 L CA 0.164 54.725 54.840 -0.464 0.000 0.872 12 L CB -0.457 41.298 42.059 -0.506 0.000 0.992 12 L HN 0.415 nan 8.230 nan 0.000 0.447 13 H N -1.400 117.603 119.070 -0.113 0.000 2.604 13 H HA -0.193 4.363 4.556 -0.000 0.000 0.321 13 H C 0.066 175.364 175.328 -0.051 0.000 1.132 13 H CA 0.752 56.761 56.048 -0.066 0.000 1.129 13 H CB -1.865 27.866 29.762 -0.051 0.000 1.526 13 H HN 0.457 nan 8.280 nan 0.000 0.415 14 C N 0.602 119.926 119.300 0.041 0.000 3.080 14 C HA 0.586 5.045 4.460 -0.000 0.000 0.307 14 C C -0.146 174.817 174.990 -0.045 0.000 1.311 14 C CA -0.746 58.282 59.018 0.017 0.000 1.533 14 C CB 2.117 29.873 27.740 0.026 0.000 1.970 14 C HN 0.593 nan 8.230 nan 0.000 0.467 15 Q N 2.411 122.147 119.800 -0.107 0.000 2.243 15 Q HA 0.551 4.891 4.340 -0.000 0.000 0.252 15 Q C -2.312 173.399 176.000 -0.482 0.000 0.909 15 Q CA -1.063 54.617 55.803 -0.204 0.000 0.922 15 Q CB 1.044 29.709 28.738 -0.121 0.000 1.215 15 Q HN 0.583 nan 8.270 nan 0.000 0.427 16 P HA -0.059 nan 4.420 nan 0.000 0.268 16 P C -1.150 175.779 177.300 -0.619 0.000 1.189 16 P CA 0.657 63.102 63.100 -1.091 0.000 0.771 16 P CB 0.398 31.828 31.700 -0.451 0.000 0.822 17 L N 1.112 122.055 121.223 -0.468 0.000 2.464 17 L HA 0.525 4.865 4.340 -0.000 0.000 0.266 17 L C 0.979 177.938 176.870 0.148 0.000 0.965 17 L CA -0.206 54.616 54.840 -0.031 0.000 0.833 17 L CB 2.382 44.515 42.059 0.124 0.000 1.296 17 L HN 0.516 nan 8.230 nan 0.000 0.405 18 G N 1.850 110.718 108.800 0.112 0.000 3.104 18 G HA2 0.270 4.230 3.960 -0.000 0.000 0.237 18 G HA3 0.270 4.230 3.960 -0.000 0.000 0.237 18 G C -0.170 174.784 174.900 0.090 0.000 1.035 18 G CA 0.165 45.351 45.100 0.144 0.000 0.844 18 G HN 0.244 nan 8.290 nan 0.000 0.531 19 V N 3.423 123.368 119.914 0.051 0.000 2.334 19 V HA 0.331 4.450 4.120 -0.000 0.000 0.281 19 V C -2.052 173.974 176.094 -0.114 0.000 1.016 19 V CA -1.835 60.450 62.300 -0.026 0.000 0.832 19 V CB 1.876 33.686 31.823 -0.022 0.000 0.999 19 V HN 0.102 nan 8.190 nan 0.000 0.439 20 P HA 0.155 nan 4.420 nan 0.000 0.266 20 P C -0.156 176.704 177.300 -0.734 0.000 1.419 20 P CA 0.343 62.833 63.100 -1.017 0.000 1.112 20 P CB 0.154 31.156 31.700 -1.162 0.000 1.438 21 T N -1.501 112.819 114.554 -0.388 0.000 2.887 21 T HA 0.252 4.602 4.350 -0.000 0.000 0.292 21 T C 1.107 175.788 174.700 -0.031 0.000 1.087 21 T CA -0.738 61.264 62.100 -0.163 0.000 1.009 21 T CB 1.032 69.858 68.868 -0.070 0.000 1.203 21 T HN -0.104 nan 8.240 nan 0.000 0.518 22 V N 0.783 120.646 119.914 -0.085 0.000 2.380 22 V HA -0.127 3.993 4.120 -0.000 0.000 0.251 22 V C 2.804 178.834 176.094 -0.107 0.000 1.063 22 V CA 2.480 64.645 62.300 -0.225 0.000 1.055 22 V CB -0.949 30.702 31.823 -0.287 0.000 0.657 22 V HN 1.012 nan 8.190 nan 0.000 0.455 23 E N 0.252 120.441 120.200 -0.019 0.000 2.110 23 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 23 E C 2.186 178.833 176.600 0.079 0.000 0.988 23 E CA 1.449 57.863 56.400 0.023 0.000 0.804 23 E CB -0.496 29.223 29.700 0.032 0.000 0.745 23 E HN 0.546 nan 8.360 nan 0.000 0.458 24 A N 0.617 123.519 122.820 0.137 0.000 1.902 24 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 24 A C 2.315 180.070 177.584 0.286 0.000 1.181 24 A CA 1.386 53.569 52.037 0.243 0.000 0.623 24 A CB -0.804 18.399 19.000 0.339 0.000 0.818 24 A HN 0.379 nan 8.150 nan 0.000 0.443 25 L N -0.959 120.442 121.223 0.297 0.000 1.976 25 L HA -0.216 4.124 4.340 -0.000 0.000 0.209 25 L C 2.852 179.801 176.870 0.130 0.000 1.071 25 L CA 1.419 56.342 54.840 0.139 0.000 0.746 25 L CB -0.392 41.672 42.059 0.008 0.000 0.890 25 L HN 0.353 nan 8.230 nan 0.000 0.432 26 R N -0.359 120.169 120.500 0.046 0.000 2.159 26 R HA -0.237 4.103 4.340 -0.000 0.000 0.252 26 R C 2.091 178.454 176.300 0.106 0.000 1.144 26 R CA 2.358 58.484 56.100 0.045 0.000 0.961 26 R CB -1.466 28.846 30.300 0.018 0.000 0.877 26 R HN 0.621 nan 8.270 nan 0.000 0.444 27 T N -1.175 113.449 114.554 0.117 0.000 2.852 27 T HA 0.059 4.408 4.350 -0.000 0.000 0.256 27 T C 2.274 177.052 174.700 0.131 0.000 1.038 27 T CA 0.345 62.515 62.100 0.116 0.000 1.141 27 T CB -0.492 68.433 68.868 0.096 0.000 0.869 27 T HN 0.090 nan 8.240 nan 0.000 0.439 28 L N 0.586 121.904 121.223 0.159 0.000 2.081 28 L HA -0.200 4.140 4.340 -0.000 0.000 0.212 28 L C 3.072 179.949 176.870 0.011 0.000 1.080 28 L CA 1.832 56.750 54.840 0.131 0.000 0.754 28 L CB -0.792 41.406 42.059 0.231 0.000 0.893 28 L HN 0.432 nan 8.230 nan 0.000 0.433 29 H N 0.313 119.372 119.070 -0.017 0.000 2.267 29 H HA -0.210 4.346 4.556 -0.001 0.000 0.297 29 H C 2.341 177.644 175.328 -0.042 0.000 1.080 29 H CA 2.042 58.041 56.048 -0.082 0.000 1.278 29 H CB -0.236 29.587 29.762 0.101 0.000 1.365 29 H HN 0.256 nan 8.280 nan 0.000 0.489 30 L N 0.217 121.588 121.223 0.247 0.000 2.079 30 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 30 L C 2.827 179.775 176.870 0.130 0.000 1.081 30 L CA 1.141 56.104 54.840 0.206 0.000 0.752 30 L CB -0.517 41.648 42.059 0.176 0.000 0.896 30 L HN 0.328 nan 8.230 nan 0.000 0.433 31 A N -0.790 122.073 122.820 0.071 0.000 1.851 31 A HA -0.354 3.966 4.320 -0.000 0.000 0.216 31 A C 2.029 179.583 177.584 -0.051 0.000 1.195 31 A CA 2.127 54.166 52.037 0.002 0.000 0.622 31 A CB -1.083 17.892 19.000 -0.041 0.000 0.831 31 A HN 0.617 nan 8.150 nan 0.000 0.444 32 H N -0.238 118.698 119.070 -0.223 0.000 2.319 32 H HA -0.150 4.406 4.556 -0.000 0.000 0.299 32 H C 2.005 177.230 175.328 -0.173 0.000 1.092 32 H CA 2.049 57.925 56.048 -0.286 0.000 1.302 32 H CB -0.210 29.233 29.762 -0.531 0.000 1.373 32 H HN 0.635 nan 8.280 nan 0.000 0.497 33 N N -1.148 117.605 118.700 0.088 0.000 2.348 33 N HA -0.158 4.581 4.740 -0.000 0.000 0.185 33 N C 1.042 176.596 175.510 0.072 0.000 1.019 33 N CA 1.100 54.179 53.050 0.049 0.000 0.880 33 N CB 0.093 38.653 38.487 0.121 0.000 0.965 33 N HN 0.355 nan 8.380 nan 0.000 0.437 34 C N -1.319 118.036 119.300 0.092 0.000 2.935 34 C HA 0.416 4.876 4.460 -0.000 0.000 0.308 34 C C 2.477 177.507 174.990 0.067 0.000 1.263 34 C CA -0.381 58.708 59.018 0.118 0.000 1.738 34 C CB -0.504 27.317 27.740 0.136 0.000 2.237 34 C HN 0.475 nan 8.230 nan 0.000 0.600 35 A N 0.765 123.573 122.820 -0.021 0.000 1.862 35 A HA 0.311 4.630 4.320 -0.000 0.000 0.211 35 A C 0.819 178.350 177.584 -0.087 0.000 1.220 35 A CA 0.770 52.748 52.037 -0.098 0.000 0.616 35 A CB -0.384 18.452 19.000 -0.273 0.000 0.878 35 A HN 0.480 nan 8.150 nan 0.000 0.453 36 I N 2.967 123.457 120.570 -0.134 0.000 2.281 36 I HA 0.195 4.365 4.170 -0.000 0.000 0.293 36 I C -2.139 174.009 176.117 0.051 0.000 1.085 36 I CA -1.985 59.268 61.300 -0.079 0.000 1.257 36 I CB 0.963 38.847 38.000 -0.194 0.000 1.430 36 I HN 0.241 nan 8.210 nan 0.000 0.489 37 P HA -0.040 nan 4.420 nan 0.000 0.271 37 P C -0.775 176.605 177.300 0.134 0.000 1.233 37 P CA -0.141 63.054 63.100 0.159 0.000 0.789 37 P CB 0.779 32.611 31.700 0.220 0.000 0.951 38 F N 1.570 121.540 119.950 0.035 0.000 2.404 38 F HA 0.335 4.862 4.527 -0.001 0.000 0.358 38 F C 0.275 176.072 175.800 -0.006 0.000 1.120 38 F CA -0.069 57.945 58.000 0.025 0.000 1.144 38 F CB 0.503 39.519 39.000 0.026 0.000 1.133 38 F HN 0.301 nan 8.300 nan 0.000 0.495 39 E N 5.332 125.229 120.200 -0.505 0.000 2.383 39 E HA 0.215 4.565 4.350 -0.000 0.000 0.275 39 E C -1.471 174.798 176.600 -0.552 0.000 0.918 39 E CA -0.630 55.550 56.400 -0.368 0.000 0.764 39 E CB 1.705 31.270 29.700 -0.225 0.000 1.252 39 E HN 0.716 nan 8.360 nan 0.000 0.449 40 N N 4.558 123.039 118.700 -0.365 0.000 2.451 40 N HA 0.014 4.753 4.740 -0.000 0.000 0.271 40 N C 0.603 175.932 175.510 -0.301 0.000 1.410 40 N CA -0.275 52.534 53.050 -0.401 0.000 0.884 40 N CB 0.182 38.647 38.487 -0.036 0.000 1.332 40 N HN 0.368 nan 8.380 nan 0.000 0.498 41 L N 1.318 122.349 121.223 -0.320 0.000 2.141 41 L HA 0.086 4.426 4.340 -0.000 0.000 0.209 41 L C 0.701 177.367 176.870 -0.340 0.000 1.094 41 L CA 1.797 56.443 54.840 -0.325 0.000 0.763 41 L CB -0.752 41.056 42.059 -0.418 0.000 0.908 41 L HN 0.018 nan 8.230 nan 0.000 0.437 42 D N -1.472 118.715 120.400 -0.355 0.000 2.310 42 D HA -0.125 4.515 4.640 -0.000 0.000 0.212 42 D C 2.221 178.352 176.300 -0.281 0.000 0.965 42 D CA 0.819 54.636 54.000 -0.306 0.000 0.879 42 D CB 0.144 40.759 40.800 -0.308 0.000 0.921 42 D HN 0.217 nan 8.370 nan 0.000 0.510 43 V N 0.225 119.955 119.914 -0.307 0.000 2.407 43 V HA -0.122 3.998 4.120 -0.000 0.000 0.245 43 V C 2.230 178.199 176.094 -0.208 0.000 1.041 43 V CA 1.020 63.158 62.300 -0.270 0.000 1.040 43 V CB -0.272 31.407 31.823 -0.240 0.000 0.671 43 V HN 0.240 nan 8.190 nan 0.000 0.455 44 L N 0.082 121.200 121.223 -0.175 0.000 2.023 44 L HA 0.019 4.359 4.340 -0.000 0.000 0.205 44 L C 0.922 177.689 176.870 -0.171 0.000 1.073 44 L CA 0.614 55.367 54.840 -0.146 0.000 0.745 44 L CB -0.625 41.369 42.059 -0.109 0.000 0.900 44 L HN 0.321 nan 8.230 nan 0.000 0.435 45 L N -0.396 120.711 121.223 -0.194 0.000 2.313 45 L HA 0.352 4.691 4.340 -0.000 0.000 0.282 45 L C -2.324 174.460 176.870 -0.143 0.000 1.092 45 L CA -2.007 52.734 54.840 -0.165 0.000 0.831 45 L CB -0.997 40.954 42.059 -0.181 0.000 1.159 45 L HN -0.167 nan 8.230 nan 0.000 0.442 46 P HA 0.036 nan 4.420 nan 0.000 0.261 46 P C -0.573 176.685 177.300 -0.070 0.000 1.183 46 P CA 0.140 63.190 63.100 -0.084 0.000 0.761 46 P CB 0.548 32.222 31.700 -0.044 0.000 0.785 47 R N 2.373 122.824 120.500 -0.081 0.000 3.008 47 R HA 0.090 4.430 4.340 -0.000 0.000 0.284 47 R C -0.603 175.657 176.300 -0.067 0.000 1.187 47 R CA -0.478 55.585 56.100 -0.062 0.000 1.139 47 R CB 1.004 31.252 30.300 -0.087 0.000 1.273 47 R HN 0.332 nan 8.270 nan 0.000 0.410 48 E N 3.958 124.153 120.200 -0.007 0.000 2.502 48 E HA -0.024 4.326 4.350 -0.000 0.000 0.261 48 E C 0.050 176.626 176.600 -0.041 0.000 0.974 48 E CA 0.591 57.001 56.400 0.016 0.000 0.936 48 E CB 0.613 30.348 29.700 0.058 0.000 0.926 48 E HN 0.447 nan 8.360 nan 0.000 0.459 49 I N 4.722 125.271 120.570 -0.036 0.000 2.307 49 I HA 0.007 4.177 4.170 -0.000 0.000 0.287 49 I C 0.622 176.721 176.117 -0.030 0.000 1.054 49 I CA -0.570 60.686 61.300 -0.074 0.000 1.218 49 I CB 0.562 38.511 38.000 -0.084 0.000 1.398 49 I HN 0.096 nan 8.210 nan 0.000 0.475 50 Q N 6.534 126.312 119.800 -0.037 0.000 2.312 50 Q HA 0.346 4.686 4.340 -0.000 0.000 0.236 50 Q C 0.295 176.287 176.000 -0.013 0.000 0.965 50 Q CA -0.211 55.584 55.803 -0.012 0.000 0.894 50 Q CB 2.065 30.803 28.738 0.000 0.000 1.225 50 Q HN 0.682 nan 8.270 nan 0.000 0.478 51 L N 0.741 121.961 121.223 -0.006 0.000 3.069 51 L HA 0.135 4.475 4.340 -0.000 0.000 0.271 51 L C 0.104 176.965 176.870 -0.014 0.000 1.201 51 L CA -0.171 54.668 54.840 -0.001 0.000 1.015 51 L CB 0.399 42.466 42.059 0.013 0.000 1.371 51 L HN 0.625 nan 8.230 nan 0.000 0.574 52 D N 1.182 121.571 120.400 -0.018 0.000 2.304 52 D HA 0.019 4.659 4.640 -0.000 0.000 0.250 52 D C -0.014 176.252 176.300 -0.056 0.000 1.107 52 D CA -0.407 53.574 54.000 -0.032 0.000 0.885 52 D CB 1.133 41.919 40.800 -0.023 0.000 1.192 52 D HN 0.253 nan 8.370 nan 0.000 0.436 53 E N 1.177 121.319 120.200 -0.095 0.000 2.341 53 E HA 0.113 4.463 4.350 -0.000 0.000 0.256 53 E C -0.335 176.195 176.600 -0.117 0.000 1.125 53 E CA -0.227 56.077 56.400 -0.159 0.000 0.939 53 E CB 0.465 30.014 29.700 -0.251 0.000 0.991 53 E HN 0.586 nan 8.360 nan 0.000 0.458 54 T N 1.599 116.105 114.554 -0.080 0.000 5.051 54 T HA -0.066 4.283 4.350 -0.000 0.000 0.278 54 T C 1.196 175.904 174.700 0.014 0.000 2.100 54 T CA 0.226 62.311 62.100 -0.025 0.000 3.413 54 T CB -1.267 67.600 68.868 -0.001 0.000 0.496 54 T HN 0.482 nan 8.240 nan 0.000 0.661 55 A N 0.980 123.813 122.820 0.023 0.000 1.930 55 A HA 0.334 4.654 4.320 -0.000 0.000 0.215 55 A C 2.087 179.708 177.584 0.063 0.000 1.176 55 A CA 1.260 53.343 52.037 0.078 0.000 0.632 55 A CB -0.671 18.361 19.000 0.053 0.000 0.819 55 A HN 0.511 nan 8.150 nan 0.000 0.445 56 L N -0.690 120.534 121.223 0.001 0.000 2.046 56 L HA -0.213 4.126 4.340 -0.000 0.000 0.208 56 L C 2.668 179.538 176.870 0.001 0.000 1.077 56 L CA 1.906 56.742 54.840 -0.006 0.000 0.747 56 L CB -0.502 41.538 42.059 -0.032 0.000 0.896 56 L HN 0.596 nan 8.230 nan 0.000 0.432 57 E N 0.556 120.736 120.200 -0.033 0.000 2.038 57 E HA -0.262 4.088 4.350 -0.000 0.000 0.195 57 E C 1.953 178.393 176.600 -0.266 0.000 1.000 57 E CA 1.636 57.983 56.400 -0.088 0.000 0.803 57 E CB 0.045 29.693 29.700 -0.087 0.000 0.750 57 E HN 0.494 nan 8.360 nan 0.000 0.448 58 E N 0.116 120.244 120.200 -0.120 0.000 2.265 58 E HA -0.178 4.172 4.350 -0.000 0.000 0.196 58 E C 1.997 178.674 176.600 0.128 0.000 0.996 58 E CA 0.710 57.107 56.400 -0.005 0.000 0.832 58 E CB 0.049 29.805 29.700 0.094 0.000 0.756 58 E HN 0.136 nan 8.360 nan 0.000 0.491 59 K N 0.644 121.175 120.400 0.219 0.000 2.121 59 K HA 0.031 4.350 4.320 -0.000 0.000 0.203 59 K C 2.055 178.731 176.600 0.127 0.000 1.041 59 K CA 0.295 56.784 56.287 0.335 0.000 0.969 59 K CB 0.211 32.752 32.500 0.068 0.000 0.799 59 K HN 0.053 nan 8.250 nan 0.000 0.456 60 L N 1.099 122.346 121.223 0.041 0.000 2.131 60 L HA -0.070 4.270 4.340 -0.000 0.000 0.206 60 L C 2.170 179.024 176.870 -0.027 0.000 1.087 60 L CA 0.666 55.511 54.840 0.008 0.000 0.767 60 L CB -0.212 41.858 42.059 0.019 0.000 0.917 60 L HN 0.186 nan 8.230 nan 0.000 0.441 61 L N -1.996 119.183 121.223 -0.073 0.000 2.228 61 L HA -0.045 4.294 4.340 -0.000 0.000 0.196 61 L C 2.607 179.497 176.870 0.034 0.000 1.162 61 L CA 0.460 55.234 54.840 -0.110 0.000 0.801 61 L CB -0.970 40.928 42.059 -0.268 0.000 0.983 61 L HN 0.008 nan 8.230 nan 0.000 0.471 62 Y N 0.963 121.275 120.300 0.021 0.000 2.151 62 Y HA -0.191 4.359 4.550 -0.000 0.000 0.284 62 Y C 2.533 178.434 175.900 0.002 0.000 1.166 62 Y CA 0.803 58.905 58.100 0.004 0.000 1.163 62 Y CB -1.312 37.151 38.460 0.004 0.000 0.974 62 Y HN 0.211 nan 8.280 nan 0.000 0.511 63 A N -0.376 122.552 122.820 0.180 0.000 2.251 63 A HA 0.163 4.483 4.320 -0.000 0.000 0.209 63 A C 0.956 178.597 177.584 0.095 0.000 1.187 63 A CA 0.085 52.197 52.037 0.124 0.000 0.823 63 A CB -0.609 18.480 19.000 0.149 0.000 0.846 63 A HN 0.407 nan 8.150 nan 0.000 0.486 64 R N -0.799 119.747 120.500 0.075 0.000 3.336 64 R HA -0.156 4.183 4.340 -0.000 0.000 0.260 64 R C -0.291 176.041 176.300 0.053 0.000 1.032 64 R CA 0.962 57.085 56.100 0.039 0.000 0.693 64 R CB -1.739 28.579 30.300 0.030 0.000 1.134 64 R HN 0.595 nan 8.270 nan 0.000 0.433 65 R N -0.707 119.831 120.500 0.063 0.000 2.856 65 R HA 0.652 4.992 4.340 -0.000 0.000 0.258 65 R C 0.825 177.133 176.300 0.013 0.000 1.066 65 R CA -0.316 55.822 56.100 0.062 0.000 1.045 65 R CB 1.450 31.802 30.300 0.088 0.000 1.178 65 R HN 0.178 nan 8.270 nan 0.000 0.499 66 G N -1.093 107.694 108.800 -0.022 0.000 2.613 66 G HA2 0.676 4.636 3.960 -0.000 0.000 0.303 66 G HA3 0.676 4.636 3.960 -0.000 0.000 0.303 66 G C -0.672 174.133 174.900 -0.158 0.000 1.312 66 G CA -0.301 44.760 45.100 -0.065 0.000 1.036 66 G HN 0.649 nan 8.290 nan 0.000 0.513 67 G N -1.934 106.734 108.800 -0.219 0.000 2.570 67 G HA2 0.613 4.573 3.960 -0.000 0.000 0.310 67 G HA3 0.613 4.573 3.960 -0.000 0.000 0.310 67 G C -1.373 173.268 174.900 -0.431 0.000 1.266 67 G CA -0.011 44.888 45.100 -0.334 0.000 0.825 67 G HN 1.138 nan 8.290 nan 0.000 0.483 68 Y N -2.029 118.004 120.300 -0.446 0.000 2.944 68 Y HA 0.632 5.181 4.550 -0.000 0.000 0.312 68 Y C 1.804 177.584 175.900 -0.199 0.000 1.417 68 Y CA -1.369 56.432 58.100 -0.498 0.000 1.105 68 Y CB -0.366 37.667 38.460 -0.712 0.000 1.364 68 Y HN 0.793 nan 8.280 nan 0.000 0.540 69 C N 0.784 120.022 119.300 -0.104 0.000 2.170 69 C HA -0.398 4.062 4.460 -0.000 0.000 0.240 69 C C 2.454 177.147 174.990 -0.496 0.000 1.059 69 C CA 2.219 60.950 59.018 -0.479 0.000 1.810 69 C CB -2.083 24.990 27.740 -1.113 0.000 1.640 69 C HN 0.833 nan 8.230 nan 0.000 0.374 70 F N 1.606 121.434 119.950 -0.205 0.000 2.091 70 F HA -0.163 4.364 4.527 -0.001 0.000 0.299 70 F C 2.419 178.161 175.800 -0.098 0.000 1.103 70 F CA 2.251 60.147 58.000 -0.174 0.000 1.228 70 F CB -1.043 37.891 39.000 -0.111 0.000 0.984 70 F HN 0.472 nan 8.300 nan 0.000 0.477 71 E N 0.543 120.848 120.200 0.176 0.000 2.016 71 E HA -0.124 4.226 4.350 -0.000 0.000 0.190 71 E C 2.349 178.979 176.600 0.050 0.000 0.985 71 E CA 1.130 57.579 56.400 0.082 0.000 0.802 71 E CB -0.466 29.262 29.700 0.047 0.000 0.762 71 E HN 0.309 nan 8.360 nan 0.000 0.448 72 L N 1.468 122.727 121.223 0.060 0.000 1.956 72 L HA -0.259 4.081 4.340 -0.000 0.000 0.216 72 L C 2.187 179.079 176.870 0.036 0.000 1.073 72 L CA 1.150 56.050 54.840 0.099 0.000 0.762 72 L CB -0.721 41.398 42.059 0.099 0.000 0.889 72 L HN 0.185 nan 8.230 nan 0.000 0.433 73 N N 0.194 118.853 118.700 -0.069 0.000 2.381 73 N HA -0.113 4.627 4.740 -0.000 0.000 0.182 73 N C 1.780 177.216 175.510 -0.123 0.000 1.025 73 N CA 1.337 54.314 53.050 -0.121 0.000 0.888 73 N CB -0.256 38.082 38.487 -0.248 0.000 0.965 73 N HN 0.449 nan 8.380 nan 0.000 0.438 74 G N 1.381 110.119 108.800 -0.105 0.000 2.404 74 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.215 74 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.215 74 G C 1.612 176.469 174.900 -0.071 0.000 1.174 74 G CA 0.277 45.309 45.100 -0.113 0.000 0.780 74 G HN 0.202 nan 8.290 nan 0.000 0.537 75 L N -0.340 120.895 121.223 0.020 0.000 2.005 75 L HA 0.114 4.453 4.340 -0.000 0.000 0.207 75 L C 2.415 179.354 176.870 0.115 0.000 1.072 75 L CA 1.470 56.361 54.840 0.085 0.000 0.744 75 L CB -0.721 41.465 42.059 0.213 0.000 0.895 75 L HN 0.171 nan 8.230 nan 0.000 0.433 76 F N 1.071 121.007 119.950 -0.023 0.000 2.120 76 F HA -0.273 4.254 4.527 -0.000 0.000 0.300 76 F C 2.554 178.226 175.800 -0.213 0.000 1.095 76 F CA 2.086 60.008 58.000 -0.130 0.000 1.249 76 F CB -0.802 38.006 39.000 -0.320 0.000 0.995 76 F HN 0.465 nan 8.300 nan 0.000 0.480 77 E N 0.080 120.182 120.200 -0.164 0.000 2.085 77 E HA -0.288 4.062 4.350 -0.000 0.000 0.194 77 E C 2.560 179.051 176.600 -0.183 0.000 0.994 77 E CA 1.377 57.616 56.400 -0.268 0.000 0.801 77 E CB -0.341 29.223 29.700 -0.226 0.000 0.743 77 E HN 0.406 nan 8.360 nan 0.000 0.453 78 R N 0.123 120.526 120.500 -0.161 0.000 2.073 78 R HA -0.170 4.170 4.340 -0.000 0.000 0.234 78 R C 2.264 178.514 176.300 -0.083 0.000 1.134 78 R CA 1.378 57.361 56.100 -0.196 0.000 0.952 78 R CB -0.349 29.685 30.300 -0.443 0.000 0.850 78 R HN 0.226 nan 8.270 nan 0.000 0.433 79 A N 1.491 124.278 122.820 -0.056 0.000 1.834 79 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 79 A C 2.234 179.797 177.584 -0.035 0.000 1.203 79 A CA 1.704 53.653 52.037 -0.148 0.000 0.621 79 A CB -0.993 17.539 19.000 -0.780 0.000 0.841 79 A HN 0.372 nan 8.150 nan 0.000 0.446 80 L N -0.912 120.268 121.223 -0.072 0.000 2.064 80 L HA -0.318 4.022 4.340 -0.000 0.000 0.216 80 L C 2.836 179.751 176.870 0.076 0.000 1.077 80 L CA 2.229 56.977 54.840 -0.154 0.000 0.766 80 L CB -0.622 41.133 42.059 -0.507 0.000 0.890 80 L HN 0.566 nan 8.230 nan 0.000 0.435 81 R N 0.453 120.957 120.500 0.007 0.000 2.070 81 R HA -0.183 4.157 4.340 -0.000 0.000 0.233 81 R C 1.843 178.191 176.300 0.080 0.000 1.137 81 R CA 2.148 58.274 56.100 0.043 0.000 0.945 81 R CB -0.196 30.089 30.300 -0.026 0.000 0.845 81 R HN 0.252 nan 8.270 nan 0.000 0.430 82 D N 0.233 120.677 120.400 0.073 0.000 2.221 82 D HA -0.127 4.513 4.640 -0.000 0.000 0.204 82 D C 1.586 177.975 176.300 0.149 0.000 0.982 82 D CA 1.144 55.203 54.000 0.098 0.000 0.857 82 D CB 0.028 40.918 40.800 0.150 0.000 0.934 82 D HN 0.353 nan 8.370 nan 0.000 0.475 83 I N -0.951 119.755 120.570 0.226 0.000 3.291 83 I HA 0.044 4.214 4.170 -0.000 0.000 0.279 83 I C 1.648 177.913 176.117 0.247 0.000 1.294 83 I CA 0.620 62.109 61.300 0.316 0.000 1.428 83 I CB 0.070 38.362 38.000 0.486 0.000 1.070 83 I HN 0.188 nan 8.210 nan 0.000 0.478 84 G N 0.345 109.264 108.800 0.198 0.000 2.201 84 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.212 84 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.212 84 G C 0.314 175.261 174.900 0.079 0.000 0.994 84 G CA -0.587 44.564 45.100 0.085 0.000 0.644 84 G HN 0.144 nan 8.290 nan 0.000 0.508 85 F N 1.079 121.035 119.950 0.010 0.000 2.514 85 F HA 0.345 4.871 4.527 -0.001 0.000 0.309 85 F C 1.236 177.025 175.800 -0.017 0.000 1.279 85 F CA 0.389 58.385 58.000 -0.006 0.000 1.304 85 F CB 0.354 39.339 39.000 -0.024 0.000 1.223 85 F HN 0.091 nan 8.300 nan 0.000 0.563 86 N N 0.549 119.383 118.700 0.222 0.000 2.558 86 N HA 0.522 5.261 4.740 -0.000 0.000 0.242 86 N C -1.836 173.724 175.510 0.083 0.000 0.979 86 N CA -0.275 52.841 53.050 0.110 0.000 0.931 86 N CB 0.695 39.231 38.487 0.082 0.000 1.122 86 N HN 0.380 nan 8.380 nan 0.000 0.508 87 V N 1.019 120.950 119.914 0.028 0.000 3.078 87 V HA 0.775 4.895 4.120 -0.000 0.000 0.311 87 V C -0.780 175.289 176.094 -0.042 0.000 1.138 87 V CA -1.071 61.207 62.300 -0.036 0.000 1.007 87 V CB 1.957 33.703 31.823 -0.127 0.000 1.045 87 V HN 0.693 nan 8.190 nan 0.000 0.432 88 R N 0.446 120.913 120.500 -0.056 0.000 2.664 88 R HA 0.714 5.053 4.340 -0.000 0.000 0.266 88 R C -0.961 175.309 176.300 -0.050 0.000 1.046 88 R CA -0.608 55.471 56.100 -0.035 0.000 0.885 88 R CB 1.513 31.811 30.300 -0.003 0.000 1.254 88 R HN 0.611 nan 8.270 nan 0.000 0.465 89 S N 0.941 116.634 115.700 -0.011 0.000 2.669 89 S HA 0.617 5.087 4.470 -0.000 0.000 0.270 89 S C -0.227 174.393 174.600 0.034 0.000 1.225 89 S CA -0.660 57.533 58.200 -0.013 0.000 0.991 89 S CB 0.548 63.781 63.200 0.055 0.000 0.987 89 S HN 0.353 nan 8.310 nan 0.000 0.552 90 L N 1.154 122.378 121.223 0.002 0.000 2.434 90 L HA 0.567 4.907 4.340 -0.000 0.000 0.260 90 L C -1.296 175.587 176.870 0.023 0.000 0.983 90 L CA -0.652 54.207 54.840 0.030 0.000 0.820 90 L CB 1.487 43.546 42.059 0.000 0.000 1.361 90 L HN 0.389 nan 8.230 nan 0.000 0.410 91 L N 0.961 122.233 121.223 0.080 0.000 2.334 91 L HA 0.863 5.203 4.340 -0.000 0.000 0.276 91 L C 0.234 177.178 176.870 0.123 0.000 1.014 91 L CA -0.360 54.522 54.840 0.069 0.000 0.815 91 L CB 2.006 44.118 42.059 0.088 0.000 1.268 91 L HN 0.744 nan 8.230 nan 0.000 0.428 92 G N 1.693 110.554 108.800 0.102 0.000 2.798 92 G HA2 0.690 4.650 3.960 -0.000 0.000 0.286 92 G HA3 0.690 4.650 3.960 -0.000 0.000 0.286 92 G C -1.391 173.613 174.900 0.175 0.000 1.389 92 G CA -0.801 44.435 45.100 0.228 0.000 0.894 92 G HN 0.484 nan 8.290 nan 0.000 0.488 93 R N -0.297 120.340 120.500 0.228 0.000 2.387 93 R HA 0.478 4.817 4.340 -0.000 0.000 0.314 93 R C -0.859 175.578 176.300 0.229 0.000 0.958 93 R CA -0.691 55.512 56.100 0.173 0.000 0.846 93 R CB 2.409 32.780 30.300 0.118 0.000 1.147 93 R HN 0.237 nan 8.270 nan 0.000 0.447 94 V N 5.743 125.788 119.914 0.218 0.000 2.415 94 V HA 0.046 4.165 4.120 -0.000 0.000 0.267 94 V C 1.339 177.568 176.094 0.225 0.000 1.042 94 V CA 0.269 62.739 62.300 0.283 0.000 1.000 94 V CB 0.136 32.135 31.823 0.293 0.000 1.015 94 V HN 0.773 nan 8.190 nan 0.000 0.478 95 I N 2.158 122.857 120.570 0.215 0.000 3.974 95 I HA 0.199 4.369 4.170 -0.000 0.000 0.334 95 I C 1.514 177.692 176.117 0.103 0.000 1.437 95 I CA 0.046 61.416 61.300 0.116 0.000 1.113 95 I CB 0.049 38.073 38.000 0.040 0.000 1.063 95 I HN 0.423 nan 8.210 nan 0.000 0.400 96 L N 1.910 123.240 121.223 0.177 0.000 1.976 96 L HA -0.268 4.072 4.340 -0.000 0.000 0.223 96 L C 2.880 179.824 176.870 0.123 0.000 1.081 96 L CA 2.596 57.533 54.840 0.163 0.000 0.784 96 L CB -0.586 41.606 42.059 0.223 0.000 0.896 96 L HN 0.584 nan 8.230 nan 0.000 0.438 97 S N -1.793 113.977 115.700 0.117 0.000 2.528 97 S HA -0.262 4.208 4.470 -0.000 0.000 0.244 97 S C 0.844 175.552 174.600 0.181 0.000 0.982 97 S CA 0.673 58.940 58.200 0.112 0.000 0.953 97 S CB -0.659 62.594 63.200 0.089 0.000 0.754 97 S HN 0.607 nan 8.310 nan 0.000 0.529 98 H N 1.233 120.330 119.070 0.046 0.000 2.765 98 H HA -0.064 4.492 4.556 -0.000 0.000 0.332 98 H C -2.644 172.707 175.328 0.037 0.000 1.180 98 H CA 0.488 56.555 56.048 0.032 0.000 1.142 98 H CB -1.969 27.799 29.762 0.011 0.000 1.576 98 H HN 0.389 nan 8.280 nan 0.000 0.420 99 P HA 0.224 nan 4.420 nan 0.000 0.272 99 P C 0.754 178.134 177.300 0.133 0.000 1.223 99 P CA 0.546 63.728 63.100 0.137 0.000 0.784 99 P CB 0.569 32.334 31.700 0.109 0.000 0.923 100 A N 1.668 124.556 122.820 0.113 0.000 1.908 100 A HA -0.033 4.287 4.320 -0.000 0.000 0.218 100 A C 0.873 178.496 177.584 0.065 0.000 1.181 100 A CA 1.809 53.900 52.037 0.090 0.000 0.627 100 A CB -0.879 18.165 19.000 0.074 0.000 0.818 100 A HN 0.646 nan 8.150 nan 0.000 0.445 101 S N -1.717 114.018 115.700 0.058 0.000 2.541 101 S HA 0.614 5.084 4.470 -0.000 0.000 0.280 101 S C -0.733 173.884 174.600 0.027 0.000 1.112 101 S CA -0.936 57.285 58.200 0.035 0.000 0.925 101 S CB 1.179 64.398 63.200 0.032 0.000 1.067 101 S HN 0.124 nan 8.310 nan 0.000 0.479 102 L N 2.704 123.933 121.223 0.009 0.000 2.678 102 L HA 0.212 4.552 4.340 -0.000 0.000 0.285 102 L C -1.990 174.872 176.870 -0.013 0.000 1.233 102 L CA -0.116 54.726 54.840 0.002 0.000 0.920 102 L CB -0.945 41.109 42.059 -0.009 0.000 1.176 102 L HN 0.587 nan 8.230 nan 0.000 0.495 103 P HA 0.386 nan 4.420 nan 0.000 0.278 103 P C -2.511 174.721 177.300 -0.114 0.000 1.266 103 P CA -1.266 61.808 63.100 -0.042 0.000 0.807 103 P CB 0.190 31.916 31.700 0.042 0.000 1.094 104 P HA 0.152 nan 4.420 nan 0.000 0.275 104 P C -0.615 176.577 177.300 -0.181 0.000 1.270 104 P CA -0.226 62.666 63.100 -0.347 0.000 0.791 104 P CB 0.561 31.793 31.700 -0.780 0.000 1.089 105 R N 0.087 120.504 120.500 -0.138 0.000 2.878 105 R HA 0.182 4.521 4.340 -0.000 0.000 0.239 105 R C 0.913 177.249 176.300 0.061 0.000 1.515 105 R CA 0.064 56.159 56.100 -0.008 0.000 1.210 105 R CB -0.856 29.448 30.300 0.007 0.000 1.209 105 R HN 0.437 nan 8.270 nan 0.000 0.610 106 T N -0.357 114.262 114.554 0.107 0.000 3.009 106 T HA -0.067 4.283 4.350 -0.000 0.000 0.258 106 T C 0.175 174.978 174.700 0.172 0.000 1.063 106 T CA 0.833 63.075 62.100 0.236 0.000 1.139 106 T CB -0.086 68.945 68.868 0.271 0.000 0.890 106 T HN 0.459 nan 8.240 nan 0.000 0.471 107 H N 1.610 120.639 119.070 -0.068 0.000 2.467 107 H HA 0.592 5.147 4.556 -0.000 0.000 0.326 107 H C -0.002 175.133 175.328 -0.321 0.000 1.094 107 H CA -0.807 55.072 56.048 -0.282 0.000 1.253 107 H CB 0.651 30.242 29.762 -0.284 0.000 1.439 107 H HN -0.006 nan 8.280 nan 0.000 0.479 108 R N 3.773 123.628 120.500 -1.075 0.000 2.643 108 R HA 0.572 4.912 4.340 -0.000 0.000 0.272 108 R C -1.340 174.395 176.300 -0.941 0.000 0.995 108 R CA -0.776 54.870 56.100 -0.757 0.000 1.032 108 R CB 0.594 30.482 30.300 -0.686 0.000 1.126 108 R HN 0.596 nan 8.270 nan 0.000 0.505 109 L N -0.100 120.807 121.223 -0.527 0.000 2.892 109 L HA 0.526 4.865 4.340 -0.000 0.000 0.269 109 L C -1.954 174.737 176.870 -0.299 0.000 1.058 109 L CA -0.971 53.623 54.840 -0.411 0.000 0.923 109 L CB 0.968 42.801 42.059 -0.376 0.000 1.518 109 L HN 0.476 nan 8.230 nan 0.000 0.402 110 L N 1.205 122.264 121.223 -0.273 0.000 2.342 110 L HA 0.751 5.091 4.340 -0.000 0.000 0.271 110 L C -1.136 175.623 176.870 -0.186 0.000 1.008 110 L CA -0.818 53.869 54.840 -0.256 0.000 0.818 110 L CB 2.000 43.825 42.059 -0.389 0.000 1.296 110 L HN 0.669 nan 8.230 nan 0.000 0.427 111 L N 2.991 124.137 121.223 -0.128 0.000 2.333 111 L HA 0.680 5.020 4.340 -0.000 0.000 0.280 111 L C -0.958 175.896 176.870 -0.026 0.000 1.004 111 L CA -0.296 54.514 54.840 -0.050 0.000 0.820 111 L CB 1.829 43.884 42.059 -0.007 0.000 1.247 111 L HN 0.265 nan 8.230 nan 0.000 0.416 112 V N 3.698 123.635 119.914 0.040 0.000 2.588 112 V HA 0.425 4.545 4.120 -0.000 0.000 0.304 112 V C -0.728 175.484 176.094 0.197 0.000 1.042 112 V CA -0.754 61.596 62.300 0.084 0.000 0.877 112 V CB 1.728 33.574 31.823 0.037 0.000 0.996 112 V HN 0.741 nan 8.190 nan 0.000 0.425 113 D N 3.894 124.400 120.400 0.176 0.000 2.467 113 D HA 0.410 5.049 4.640 -0.000 0.000 0.220 113 D C -1.084 175.330 176.300 0.190 0.000 1.103 113 D CA 0.010 54.124 54.000 0.189 0.000 0.886 113 D CB 1.599 42.471 40.800 0.120 0.000 1.025 113 D HN 0.332 nan 8.370 nan 0.000 0.514 114 V N 4.381 124.449 119.914 0.256 0.000 2.487 114 V HA 0.181 4.301 4.120 -0.000 0.000 0.298 114 V C 0.076 176.300 176.094 0.215 0.000 1.028 114 V CA -0.941 61.452 62.300 0.156 0.000 0.860 114 V CB 1.474 33.314 31.823 0.029 0.000 0.991 114 V HN 0.678 nan 8.190 nan 0.000 0.427 115 E N 3.492 123.760 120.200 0.112 0.000 2.246 115 E HA -0.316 4.034 4.350 -0.000 0.000 0.173 115 E C -0.020 176.664 176.600 0.141 0.000 1.532 115 E CA 0.690 57.158 56.400 0.114 0.000 0.672 115 E CB -1.706 28.067 29.700 0.122 0.000 1.078 115 E HN 0.855 nan 8.360 nan 0.000 0.338 116 D N -0.863 119.601 120.400 0.106 0.000 3.068 116 D HA -0.222 4.417 4.640 -0.000 0.000 0.219 116 D C 0.037 176.395 176.300 0.097 0.000 1.175 116 D CA 2.076 56.129 54.000 0.088 0.000 0.942 116 D CB -0.452 40.386 40.800 0.064 0.000 1.127 116 D HN 0.800 nan 8.370 nan 0.000 0.404 117 E N -0.409 119.884 120.200 0.155 0.000 2.316 117 E HA 0.536 4.885 4.350 -0.000 0.000 0.258 117 E C -0.035 176.653 176.600 0.147 0.000 0.952 117 E CA -0.663 55.793 56.400 0.093 0.000 0.818 117 E CB 1.372 31.083 29.700 0.018 0.000 1.260 117 E HN -0.038 nan 8.360 nan 0.000 0.416 118 Q N 0.710 120.504 119.800 -0.010 0.000 2.330 118 Q HA 0.331 4.671 4.340 -0.000 0.000 0.269 118 Q C -1.495 174.480 176.000 -0.043 0.000 1.022 118 Q CA -0.558 55.283 55.803 0.064 0.000 0.796 118 Q CB 1.467 30.210 28.738 0.008 0.000 1.271 118 Q HN 0.356 nan 8.270 nan 0.000 0.450 119 W N 3.093 124.381 121.300 -0.020 0.000 2.820 119 W HA 0.632 5.292 4.660 -0.000 0.000 0.350 119 W C -0.337 176.141 176.519 -0.069 0.000 1.116 119 W CA -0.791 56.533 57.345 -0.035 0.000 1.146 119 W CB 0.978 30.443 29.460 0.008 0.000 1.433 119 W HN 0.447 nan 8.180 nan 0.000 0.561 120 I N 0.796 121.468 120.570 0.171 0.000 2.410 120 I HA 0.876 5.046 4.170 -0.000 0.000 0.286 120 I C -0.367 175.784 176.117 0.057 0.000 1.009 120 I CA -1.086 60.228 61.300 0.023 0.000 1.111 120 I CB 1.335 39.279 38.000 -0.093 0.000 1.262 120 I HN 0.372 nan 8.210 nan 0.000 0.443 121 A N 4.210 127.036 122.820 0.010 0.000 2.324 121 A HA 0.777 5.097 4.320 -0.000 0.000 0.330 121 A C -1.120 176.488 177.584 0.040 0.000 1.165 121 A CA -0.332 51.781 52.037 0.127 0.000 0.813 121 A CB 1.270 20.274 19.000 0.005 0.000 1.197 121 A HN 0.836 nan 8.150 nan 0.000 0.484 122 D N 0.705 121.246 120.400 0.234 0.000 2.738 122 D HA 0.301 4.941 4.640 -0.000 0.000 0.218 122 D C -0.127 176.240 176.300 0.112 0.000 1.345 122 D CA 0.030 54.084 54.000 0.090 0.000 0.943 122 D CB 1.387 42.265 40.800 0.130 0.000 1.514 122 D HN 0.639 nan 8.370 nan 0.000 0.585 123 V N 1.643 121.539 119.914 -0.029 0.000 3.528 123 V HA 0.540 4.660 4.120 -0.000 0.000 0.294 123 V C 1.220 177.335 176.094 0.035 0.000 1.404 123 V CA 0.748 62.988 62.300 -0.100 0.000 1.065 123 V CB 0.790 32.347 31.823 -0.444 0.000 0.904 123 V HN 0.518 nan 8.190 nan 0.000 0.435 124 G N -0.819 108.051 108.800 0.116 0.000 3.502 124 G HA2 0.116 4.076 3.960 -0.000 0.000 0.267 124 G HA3 0.116 4.076 3.960 -0.000 0.000 0.267 124 G C 0.691 175.842 174.900 0.417 0.000 1.090 124 G CA 0.010 45.263 45.100 0.255 0.000 0.795 124 G HN 0.429 nan 8.290 nan 0.000 0.535 125 F N 1.848 121.902 119.950 0.175 0.000 2.811 125 F HA 0.331 4.858 4.527 -0.001 0.000 0.301 125 F C 1.690 177.305 175.800 -0.309 0.000 1.151 125 F CA 0.670 58.684 58.000 0.022 0.000 1.412 125 F CB 0.311 39.279 39.000 -0.054 0.000 1.113 125 F HN 0.340 nan 8.300 nan 0.000 0.579 126 G N 0.355 108.764 108.800 -0.652 0.000 2.498 126 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.251 126 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.251 126 G C 1.189 175.779 174.900 -0.517 0.000 1.170 126 G CA -0.143 44.148 45.100 -1.347 0.000 0.944 126 G HN 0.699 nan 8.290 nan 0.000 0.567 127 G N -0.550 107.986 108.800 -0.440 0.000 2.732 127 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.222 127 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.222 127 G C 1.380 176.236 174.900 -0.074 0.000 1.203 127 G CA 2.183 47.169 45.100 -0.190 0.000 0.780 127 G HN 1.102 nan 8.290 nan 0.000 0.621 128 Q N 0.994 120.796 119.800 0.003 0.000 2.201 128 Q HA 0.276 4.616 4.340 -0.000 0.000 0.217 128 Q C 0.618 176.693 176.000 0.125 0.000 0.860 128 Q CA -0.053 55.749 55.803 -0.000 0.000 0.984 128 Q CB 0.221 28.825 28.738 -0.222 0.000 1.095 128 Q HN 0.386 nan 8.270 nan 0.000 0.477 129 T N 0.100 114.757 114.554 0.172 0.000 2.856 129 T HA 0.053 4.403 4.350 -0.000 0.000 0.329 129 T C 0.588 175.326 174.700 0.064 0.000 1.094 129 T CA -0.212 61.986 62.100 0.164 0.000 1.112 129 T CB 0.639 69.582 68.868 0.124 0.000 1.009 129 T HN 0.223 nan 8.240 nan 0.000 0.550 130 L N 1.621 122.834 121.223 -0.017 0.000 2.476 130 L HA 0.251 4.590 4.340 -0.000 0.000 0.264 130 L C 1.538 178.472 176.870 0.107 0.000 1.224 130 L CA -0.156 54.601 54.840 -0.138 0.000 0.821 130 L CB 0.411 42.367 42.059 -0.171 0.000 1.101 130 L HN 0.992 nan 8.230 nan 0.000 0.488 131 T N -2.482 112.053 114.554 -0.032 0.000 3.209 131 T HA 0.614 4.964 4.350 -0.000 0.000 0.295 131 T C -0.209 174.320 174.700 -0.286 0.000 0.977 131 T CA -0.025 62.109 62.100 0.057 0.000 0.922 131 T CB 0.518 69.516 68.868 0.215 0.000 1.152 131 T HN 0.667 nan 8.240 nan 0.000 0.527 132 A N 1.295 123.694 122.820 -0.701 0.000 2.582 132 A HA 0.739 5.059 4.320 -0.000 0.000 0.297 132 A C -3.306 174.053 177.584 -0.375 0.000 1.059 132 A CA -1.460 50.276 52.037 -0.501 0.000 0.705 132 A CB 0.788 19.733 19.000 -0.092 0.000 1.279 132 A HN 0.048 nan 8.150 nan 0.000 0.404 133 P HA 0.382 nan 4.420 nan 0.000 0.269 133 P C -0.762 176.737 177.300 0.332 0.000 1.211 133 P CA 0.185 63.362 63.100 0.129 0.000 0.781 133 P CB 0.369 32.084 31.700 0.025 0.000 0.877 134 L N 1.048 122.512 121.223 0.402 0.000 2.371 134 L HA 0.514 4.854 4.340 -0.000 0.000 0.262 134 L C 0.495 177.407 176.870 0.071 0.000 1.006 134 L CA -1.049 53.933 54.840 0.237 0.000 0.818 134 L CB 2.193 44.289 42.059 0.062 0.000 1.354 134 L HN 0.264 nan 8.230 nan 0.000 0.415 135 R N 1.145 121.448 120.500 -0.328 0.000 2.410 135 R HA 0.429 4.768 4.340 -0.000 0.000 0.288 135 R C -0.569 175.503 176.300 -0.380 0.000 1.051 135 R CA -0.699 54.988 56.100 -0.688 0.000 1.021 135 R CB 1.151 30.997 30.300 -0.756 0.000 1.032 135 R HN 0.453 nan 8.270 nan 0.000 0.481 136 L N 3.925 124.911 121.223 -0.395 0.000 2.462 136 L HA 0.074 4.414 4.340 -0.000 0.000 0.283 136 L C -0.232 176.491 176.870 -0.244 0.000 1.166 136 L CA 0.715 55.287 54.840 -0.447 0.000 0.964 136 L CB -0.236 41.545 42.059 -0.464 0.000 1.294 136 L HN 0.521 nan 8.230 nan 0.000 0.449 137 Q N 1.894 121.624 119.800 -0.117 0.000 2.386 137 Q HA 0.522 4.861 4.340 -0.000 0.000 0.274 137 Q C -1.018 175.075 176.000 0.154 0.000 1.011 137 Q CA -0.735 55.117 55.803 0.082 0.000 0.867 137 Q CB 2.496 31.224 28.738 -0.018 0.000 1.409 137 Q HN 0.620 nan 8.270 nan 0.000 0.395 138 A N 1.220 124.152 122.820 0.187 0.000 2.287 138 A HA 0.460 4.780 4.320 -0.000 0.000 0.273 138 A C 0.352 177.941 177.584 0.010 0.000 1.091 138 A CA 0.495 52.587 52.037 0.091 0.000 0.817 138 A CB 0.314 19.326 19.000 0.020 0.000 1.069 138 A HN 0.955 nan 8.150 nan 0.000 0.492 139 E N -1.122 119.045 120.200 -0.055 0.000 4.931 139 E HA -0.269 4.081 4.350 -0.000 0.000 0.176 139 E C 0.236 176.852 176.600 0.026 0.000 1.336 139 E CA 2.174 58.543 56.400 -0.051 0.000 2.234 139 E CB -1.853 27.841 29.700 -0.010 0.000 1.887 139 E HN 0.669 nan 8.360 nan 0.000 0.354 140 I N 1.769 122.365 120.570 0.043 0.000 3.388 140 I HA -0.148 4.022 4.170 -0.000 0.000 0.298 140 I C 0.618 176.819 176.117 0.140 0.000 1.238 140 I CA 0.716 62.061 61.300 0.075 0.000 1.376 140 I CB -0.385 37.637 38.000 0.036 0.000 1.470 140 I HN 0.295 nan 8.210 nan 0.000 0.547 141 A N 7.949 130.907 122.820 0.232 0.000 2.541 141 A HA 0.119 4.439 4.320 -0.000 0.000 0.293 141 A C 0.496 178.220 177.584 0.234 0.000 1.307 141 A CA -0.195 52.064 52.037 0.371 0.000 0.978 141 A CB -0.262 18.952 19.000 0.357 0.000 1.111 141 A HN 0.739 nan 8.150 nan 0.000 0.535 142 Q N 1.105 121.047 119.800 0.237 0.000 2.340 142 Q HA 0.311 4.651 4.340 -0.000 0.000 0.249 142 Q C -0.312 175.813 176.000 0.209 0.000 0.957 142 Q CA -0.229 55.688 55.803 0.191 0.000 0.882 142 Q CB 0.766 29.606 28.738 0.170 0.000 1.235 142 Q HN 0.738 nan 8.270 nan 0.000 0.439 143 Q N 0.689 120.587 119.800 0.164 0.000 2.274 143 Q HA 0.444 4.784 4.340 -0.000 0.000 0.260 143 Q C -1.251 174.848 176.000 0.166 0.000 0.974 143 Q CA -0.012 55.873 55.803 0.136 0.000 0.876 143 Q CB 2.169 30.956 28.738 0.081 0.000 1.297 143 Q HN 0.541 nan 8.270 nan 0.000 0.446 144 T N 3.533 118.190 114.554 0.172 0.000 2.909 144 T HA 0.395 4.745 4.350 -0.000 0.000 0.299 144 T C -2.133 172.640 174.700 0.122 0.000 1.073 144 T CA -1.835 60.378 62.100 0.189 0.000 0.999 144 T CB 1.295 70.372 68.868 0.347 0.000 1.098 144 T HN 0.352 nan 8.240 nan 0.000 0.477 145 P HA -0.119 nan 4.420 nan 0.000 0.219 145 P C 0.172 177.329 177.300 -0.237 0.000 1.145 145 P CA 1.499 64.584 63.100 -0.025 0.000 0.813 145 P CB 0.118 31.863 31.700 0.074 0.000 0.771 146 H N -3.450 115.607 119.070 -0.022 0.000 3.058 146 H HA 0.539 5.095 4.556 -0.001 0.000 0.266 146 H C 0.926 176.192 175.328 -0.104 0.000 1.135 146 H CA 0.328 56.317 56.048 -0.098 0.000 1.174 146 H CB 0.703 30.360 29.762 -0.176 0.000 1.581 146 H HN 0.059 nan 8.280 nan 0.000 0.553 147 G N -0.541 108.271 108.800 0.019 0.000 2.322 147 G HA2 0.232 4.192 3.960 -0.000 0.000 0.295 147 G HA3 0.232 4.192 3.960 -0.000 0.000 0.295 147 G C -1.737 172.981 174.900 -0.303 0.000 1.369 147 G CA -0.944 44.027 45.100 -0.215 0.000 0.821 147 G HN 0.084 nan 8.290 nan 0.000 0.536 148 E N -0.457 119.440 120.200 -0.505 0.000 2.171 148 E HA 0.686 5.036 4.350 -0.000 0.000 0.271 148 E C -1.232 175.115 176.600 -0.421 0.000 0.916 148 E CA -0.632 55.579 56.400 -0.315 0.000 0.774 148 E CB 1.312 30.883 29.700 -0.215 0.000 1.128 148 E HN 0.429 nan 8.360 nan 0.000 0.403 149 Y N 1.755 122.225 120.300 0.284 0.000 2.790 149 Y HA 0.614 5.164 4.550 -0.001 0.000 0.323 149 Y C -0.041 176.130 175.900 0.451 0.000 1.230 149 Y CA -1.115 57.237 58.100 0.420 0.000 1.121 149 Y CB 1.585 40.180 38.460 0.224 0.000 1.328 149 Y HN 0.356 nan 8.280 nan 0.000 0.514 150 R N 0.519 121.241 120.500 0.369 0.000 2.629 150 R HA 0.416 4.756 4.340 -0.000 0.000 0.266 150 R C -1.956 174.301 176.300 -0.073 0.000 1.051 150 R CA -0.510 55.578 56.100 -0.020 0.000 0.895 150 R CB 1.446 31.350 30.300 -0.660 0.000 1.246 150 R HN 0.885 nan 8.270 nan 0.000 0.459 151 L N 4.079 125.282 121.223 -0.034 0.000 3.036 151 L HA 0.254 4.594 4.340 -0.000 0.000 0.237 151 L C 0.377 177.338 176.870 0.152 0.000 1.319 151 L CA -0.625 54.250 54.840 0.059 0.000 1.112 151 L CB 0.349 42.429 42.059 0.035 0.000 1.480 151 L HN 0.653 nan 8.230 nan 0.000 0.506 152 M N 1.142 120.703 119.600 -0.064 0.000 2.175 152 M HA -0.186 4.294 4.480 -0.000 0.000 0.355 152 M C 0.117 176.377 176.300 -0.066 0.000 1.102 152 M CA 1.333 56.562 55.300 -0.120 0.000 0.886 152 M CB 0.016 32.471 32.600 -0.241 0.000 1.730 152 M HN 0.263 nan 8.290 nan 0.000 0.475 153 Q N 2.709 122.403 119.800 -0.176 0.000 2.342 153 Q HA 0.397 4.737 4.340 -0.000 0.000 0.267 153 Q C -1.202 174.612 176.000 -0.310 0.000 1.038 153 Q CA -0.417 55.171 55.803 -0.358 0.000 0.832 153 Q CB 1.218 29.565 28.738 -0.651 0.000 1.323 153 Q HN 0.741 nan 8.270 nan 0.000 0.448 154 E N 2.603 122.606 120.200 -0.328 0.000 3.651 154 E HA 0.353 4.703 4.350 -0.000 0.000 0.220 154 E C -0.262 176.177 176.600 -0.268 0.000 1.222 154 E CA 0.045 56.300 56.400 -0.242 0.000 1.114 154 E CB 1.053 30.646 29.700 -0.178 0.000 1.278 154 E HN 0.987 nan 8.360 nan 0.000 0.412 155 G N 1.093 109.703 108.800 -0.316 0.000 2.715 155 G HA2 -0.315 3.644 3.960 -0.000 0.000 0.221 155 G HA3 -0.315 3.644 3.960 -0.000 0.000 0.221 155 G C 0.827 175.498 174.900 -0.383 0.000 1.204 155 G CA 0.086 45.013 45.100 -0.289 0.000 1.063 155 G HN 0.418 nan 8.290 nan 0.000 0.586 156 S N -0.368 115.148 115.700 -0.306 0.000 2.486 156 S HA 0.367 4.836 4.470 -0.000 0.000 0.220 156 S C 1.258 175.643 174.600 -0.359 0.000 1.011 156 S CA 1.592 59.619 58.200 -0.289 0.000 0.921 156 S CB -0.102 63.010 63.200 -0.147 0.000 0.785 156 S HN 2.105 nan 8.310 nan 0.000 0.517 157 T N -0.216 114.131 114.554 -0.344 0.000 2.882 157 T HA 0.606 4.956 4.350 -0.000 0.000 0.287 157 T C -0.914 173.516 174.700 -0.449 0.000 0.992 157 T CA -0.832 61.098 62.100 -0.283 0.000 1.076 157 T CB 0.546 69.322 68.868 -0.153 0.000 0.961 157 T HN 0.430 nan 8.240 nan 0.000 0.490 158 W N 1.524 122.508 121.300 -0.526 0.000 2.639 158 W HA 0.720 5.380 4.660 -0.000 0.000 0.347 158 W C -0.340 175.983 176.519 -0.327 0.000 1.067 158 W CA -1.302 55.758 57.345 -0.476 0.000 1.218 158 W CB 1.157 30.210 29.460 -0.678 0.000 1.393 158 W HN 0.579 nan 8.180 nan 0.000 0.557 159 I N 3.007 123.619 120.570 0.070 0.000 2.406 159 I HA 0.261 4.431 4.170 -0.000 0.000 0.290 159 I C -0.830 175.274 176.117 -0.022 0.000 0.999 159 I CA -1.105 60.201 61.300 0.010 0.000 1.124 159 I CB 1.372 39.335 38.000 -0.062 0.000 1.289 159 I HN 0.121 nan 8.210 nan 0.000 0.441 160 L N 7.042 128.191 121.223 -0.123 0.000 2.312 160 L HA 0.426 4.766 4.340 -0.000 0.000 0.281 160 L C -0.621 176.173 176.870 -0.126 0.000 1.070 160 L CA 0.415 55.125 54.840 -0.216 0.000 0.805 160 L CB 0.937 42.612 42.059 -0.639 0.000 1.174 160 L HN 0.589 nan 8.230 nan 0.000 0.434 161 Q N 3.943 123.755 119.800 0.020 0.000 2.418 161 Q HA 0.543 4.883 4.340 -0.000 0.000 0.282 161 Q C -1.720 174.576 176.000 0.492 0.000 1.044 161 Q CA -0.642 55.243 55.803 0.136 0.000 0.813 161 Q CB 2.806 31.539 28.738 -0.009 0.000 1.428 161 Q HN 0.547 nan 8.270 nan 0.000 0.402 162 F N -1.860 118.327 119.950 0.396 0.000 2.556 162 F HA 0.579 5.106 4.527 -0.000 0.000 0.314 162 F C -0.513 175.420 175.800 0.222 0.000 1.106 162 F CA -1.201 56.956 58.000 0.262 0.000 0.911 162 F CB 1.164 40.222 39.000 0.098 0.000 1.190 162 F HN 0.299 nan 8.300 nan 0.000 0.448 163 R N 4.219 124.794 120.500 0.125 0.000 2.824 163 R HA 0.007 4.347 4.340 -0.000 0.000 0.240 163 R C 0.790 177.100 176.300 0.017 0.000 1.548 163 R CA -0.021 55.987 56.100 -0.153 0.000 1.119 163 R CB -0.748 29.229 30.300 -0.539 0.000 1.189 163 R HN 0.766 nan 8.270 nan 0.000 0.596 164 H N 2.209 121.265 119.070 -0.024 0.000 4.157 164 H HA -0.047 4.509 4.556 -0.000 0.000 0.270 164 H C 0.371 175.642 175.328 -0.096 0.000 1.125 164 H CA 0.504 56.583 56.048 0.050 0.000 1.099 164 H CB 0.333 30.092 29.762 -0.005 0.000 1.985 164 H HN 0.436 nan 8.280 nan 0.000 1.251 165 H N 1.830 120.883 119.070 -0.028 0.000 5.111 165 H HA -0.071 4.485 4.556 -0.000 0.000 0.153 165 H C 1.022 176.094 175.328 -0.426 0.000 0.964 165 H CA 1.086 57.012 56.048 -0.202 0.000 1.334 165 H CB -0.282 29.459 29.762 -0.035 0.000 1.518 165 H HN 0.500 nan 8.280 nan 0.000 0.947 166 E N 0.308 120.365 120.200 -0.238 0.000 3.972 166 E HA -0.243 4.106 4.350 -0.000 0.000 0.180 166 E C 0.080 176.536 176.600 -0.239 0.000 1.132 166 E CA 1.780 58.042 56.400 -0.231 0.000 2.479 166 E CB -1.128 28.465 29.700 -0.179 0.000 1.716 166 E HN 0.791 nan 8.360 nan 0.000 0.480 167 H N 0.101 119.145 119.070 -0.043 0.000 2.603 167 H HA 0.510 5.066 4.556 -0.000 0.000 0.370 167 H C 0.243 175.552 175.328 -0.031 0.000 1.225 167 H CA 0.035 56.047 56.048 -0.060 0.000 1.410 167 H CB -0.205 29.579 29.762 0.038 0.000 1.495 167 H HN 0.265 nan 8.280 nan 0.000 0.602 168 W N 0.087 121.506 121.300 0.198 0.000 2.073 168 W HA 0.231 4.891 4.660 -0.001 0.000 0.358 168 W C 0.413 176.947 176.519 0.026 0.000 1.321 168 W CA -0.017 57.368 57.345 0.065 0.000 1.317 168 W CB 0.313 29.780 29.460 0.011 0.000 1.226 168 W HN 0.720 nan 8.180 nan 0.000 0.622 169 Q N 0.675 120.560 119.800 0.141 0.000 2.327 169 Q HA 0.238 4.578 4.340 -0.000 0.000 0.265 169 Q C -1.090 174.796 176.000 -0.190 0.000 0.993 169 Q CA -0.519 55.223 55.803 -0.102 0.000 0.885 169 Q CB 1.557 30.119 28.738 -0.294 0.000 1.379 169 Q HN 0.387 nan 8.270 nan 0.000 0.408 170 S N 3.812 119.445 115.700 -0.111 0.000 2.549 170 S HA 0.154 4.623 4.470 -0.000 0.000 0.286 170 S C 0.446 175.015 174.600 -0.052 0.000 1.314 170 S CA 0.361 58.505 58.200 -0.092 0.000 1.062 170 S CB 0.601 63.740 63.200 -0.102 0.000 0.865 170 S HN 0.715 nan 8.310 nan 0.000 0.498 171 M N 1.550 121.139 119.600 -0.018 0.000 3.058 171 M HA 0.266 4.746 4.480 -0.000 0.000 0.242 171 M C -0.919 175.472 176.300 0.151 0.000 1.512 171 M CA 0.445 55.792 55.300 0.079 0.000 1.274 171 M CB 0.563 33.130 32.600 -0.055 0.000 1.179 171 M HN 0.835 nan 8.290 nan 0.000 0.573 172 Y N -1.340 118.944 120.300 -0.028 0.000 2.573 172 Y HA 0.517 5.067 4.550 -0.001 0.000 0.328 172 Y C -1.196 174.787 175.900 0.137 0.000 1.170 172 Y CA -2.628 55.493 58.100 0.035 0.000 1.078 172 Y CB 0.154 38.602 38.460 -0.020 0.000 1.341 172 Y HN 0.280 nan 8.280 nan 0.000 0.459 173 C N 2.227 121.786 119.300 0.432 0.000 2.470 173 C HA 1.019 5.478 4.460 -0.000 0.000 0.341 173 C C -0.530 174.790 174.990 0.549 0.000 1.190 173 C CA -0.930 58.313 59.018 0.375 0.000 1.904 173 C CB 0.377 28.204 27.740 0.145 0.000 2.354 173 C HN 1.311 nan 8.230 nan 0.000 0.509 174 F N -0.426 119.667 119.950 0.239 0.000 2.978 174 F HA 0.763 5.290 4.527 -0.000 0.000 0.324 174 F C -1.270 174.681 175.800 0.251 0.000 1.157 174 F CA -0.693 57.435 58.000 0.214 0.000 0.879 174 F CB 0.461 39.602 39.000 0.234 0.000 1.364 174 F HN 0.689 nan 8.300 nan 0.000 0.465 175 D N 0.268 120.791 120.400 0.204 0.000 2.904 175 D HA 0.399 5.039 4.640 -0.000 0.000 0.290 175 D C -0.691 175.792 176.300 0.306 0.000 1.180 175 D CA -0.330 53.742 54.000 0.121 0.000 1.065 175 D CB 1.422 42.276 40.800 0.089 0.000 1.386 175 D HN 0.518 nan 8.370 nan 0.000 0.599 176 L N 0.465 121.820 121.223 0.221 0.000 2.965 176 L HA 0.363 4.703 4.340 -0.000 0.000 0.254 176 L C 0.927 177.877 176.870 0.133 0.000 1.220 176 L CA -0.077 54.885 54.840 0.204 0.000 1.023 176 L CB 0.332 42.499 42.059 0.181 0.000 1.355 176 L HN 0.541 nan 8.230 nan 0.000 0.545 177 G N -0.447 108.424 108.800 0.118 0.000 2.483 177 G HA2 0.371 4.330 3.960 -0.000 0.000 0.248 177 G HA3 0.371 4.330 3.960 -0.000 0.000 0.248 177 G C 0.076 175.009 174.900 0.056 0.000 1.248 177 G CA -0.359 44.783 45.100 0.070 0.000 0.838 177 G HN -0.069 nan 8.290 nan 0.000 0.566 178 V N 2.173 122.106 119.914 0.032 0.000 3.032 178 V HA 0.086 4.206 4.120 -0.000 0.000 0.307 178 V C 0.198 176.286 176.094 -0.010 0.000 1.097 178 V CA 0.111 62.420 62.300 0.015 0.000 1.191 178 V CB 1.088 32.913 31.823 0.004 0.000 0.964 178 V HN 0.703 nan 8.190 nan 0.000 0.494 179 Q N 2.158 121.941 119.800 -0.029 0.000 2.458 179 Q HA 0.576 4.916 4.340 -0.000 0.000 0.282 179 Q C -1.088 174.835 176.000 -0.127 0.000 1.106 179 Q CA -0.803 54.936 55.803 -0.106 0.000 0.814 179 Q CB 2.442 31.087 28.738 -0.155 0.000 1.425 179 Q HN 0.684 nan 8.270 nan 0.000 0.437 180 Q N 0.657 120.338 119.800 -0.199 0.000 2.399 180 Q HA 0.296 4.636 4.340 -0.000 0.000 0.276 180 Q C 0.695 176.584 176.000 -0.184 0.000 1.098 180 Q CA -0.862 54.858 55.803 -0.138 0.000 0.827 180 Q CB 1.556 30.235 28.738 -0.097 0.000 1.386 180 Q HN 0.496 nan 8.270 nan 0.000 0.443 181 Q N 0.759 120.528 119.800 -0.053 0.000 2.096 181 Q HA -0.188 4.152 4.340 -0.000 0.000 0.208 181 Q C 1.810 177.789 176.000 -0.035 0.000 0.993 181 Q CA 2.511 58.331 55.803 0.028 0.000 0.862 181 Q CB -0.187 28.567 28.738 0.027 0.000 0.915 181 Q HN 0.845 nan 8.270 nan 0.000 0.416 182 S N 0.774 116.431 115.700 -0.072 0.000 2.383 182 S HA -0.164 4.306 4.470 -0.000 0.000 0.229 182 S C 1.410 175.940 174.600 -0.117 0.000 1.030 182 S CA 1.397 59.548 58.200 -0.081 0.000 1.002 182 S CB -0.300 62.855 63.200 -0.076 0.000 0.829 182 S HN 0.278 nan 8.310 nan 0.000 0.467 183 D N 1.355 121.642 120.400 -0.188 0.000 2.221 183 D HA -0.097 4.542 4.640 -0.000 0.000 0.204 183 D C 1.655 177.831 176.300 -0.206 0.000 0.982 183 D CA 1.341 55.212 54.000 -0.215 0.000 0.857 183 D CB -0.351 40.287 40.800 -0.270 0.000 0.934 183 D HN 0.692 nan 8.370 nan 0.000 0.475 184 H N -0.514 118.525 119.070 -0.052 0.000 2.415 184 H HA 0.028 4.583 4.556 -0.000 0.000 0.297 184 H C 2.307 177.413 175.328 -0.371 0.000 1.048 184 H CA 0.286 56.262 56.048 -0.121 0.000 1.365 184 H CB 0.335 30.119 29.762 0.037 0.000 1.421 184 H HN -0.085 nan 8.280 nan 0.000 0.533 185 V N 1.039 120.898 119.914 -0.091 0.000 2.332 185 V HA -0.329 3.791 4.120 -0.000 0.000 0.248 185 V C 2.395 178.425 176.094 -0.107 0.000 1.055 185 V CA 2.048 64.279 62.300 -0.115 0.000 1.038 185 V CB -0.472 31.312 31.823 -0.065 0.000 0.651 185 V HN 0.462 nan 8.190 nan 0.000 0.450 186 M N 0.698 120.251 119.600 -0.079 0.000 2.175 186 M HA -0.047 4.433 4.480 -0.000 0.000 0.264 186 M C 2.059 178.381 176.300 0.036 0.000 1.063 186 M CA 2.106 57.419 55.300 0.020 0.000 1.119 186 M CB -0.508 32.091 32.600 -0.002 0.000 1.377 186 M HN 0.380 nan 8.290 nan 0.000 0.415 187 G N 0.518 109.236 108.800 -0.136 0.000 2.422 187 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.218 187 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.218 187 G C 1.368 176.040 174.900 -0.380 0.000 1.146 187 G CA 1.090 46.116 45.100 -0.122 0.000 0.769 187 G HN 0.605 nan 8.290 nan 0.000 0.547 188 N N -0.183 117.976 118.700 -0.903 0.000 2.142 188 N HA -0.130 4.610 4.740 -0.000 0.000 0.186 188 N C 2.030 177.533 175.510 -0.011 0.000 1.023 188 N CA 0.982 53.688 53.050 -0.574 0.000 0.852 188 N CB -0.238 37.964 38.487 -0.476 0.000 0.998 188 N HN 0.231 nan 8.380 nan 0.000 0.424 189 F N 2.046 121.976 119.950 -0.033 0.000 2.091 189 F HA -0.203 4.323 4.527 -0.001 0.000 0.299 189 F C 2.352 178.291 175.800 0.232 0.000 1.103 189 F CA 1.533 59.622 58.000 0.148 0.000 1.228 189 F CB -0.793 38.271 39.000 0.106 0.000 0.984 189 F HN 0.229 nan 8.300 nan 0.000 0.477 190 W N 0.945 122.268 121.300 0.038 0.000 2.329 190 W HA -0.271 4.389 4.660 -0.001 0.000 0.324 190 W C 2.423 178.968 176.519 0.044 0.000 1.222 190 W CA 2.322 59.669 57.345 0.003 0.000 1.270 190 W CB -0.992 28.475 29.460 0.011 0.000 1.167 190 W HN -0.003 nan 8.180 nan 0.000 0.467 191 S N 0.789 116.617 115.700 0.213 0.000 2.387 191 S HA -0.204 4.266 4.470 -0.000 0.000 0.230 191 S C 1.899 176.508 174.600 0.014 0.000 1.035 191 S CA 1.954 60.242 58.200 0.146 0.000 1.014 191 S CB -0.661 62.596 63.200 0.095 0.000 0.836 191 S HN 0.427 nan 8.310 nan 0.000 0.466 192 A N -0.150 122.614 122.820 -0.093 0.000 2.081 192 A HA 0.077 4.397 4.320 -0.000 0.000 0.214 192 A C 1.598 178.848 177.584 -0.557 0.000 1.158 192 A CA 0.548 52.405 52.037 -0.300 0.000 0.724 192 A CB -0.172 18.606 19.000 -0.370 0.000 0.826 192 A HN 0.538 nan 8.150 nan 0.000 0.463 193 H N -4.095 114.774 119.070 -0.334 0.000 3.058 193 H HA 0.036 4.591 4.556 -0.000 0.000 0.258 193 H C -0.393 174.720 175.328 -0.359 0.000 1.015 193 H CA -0.539 55.256 56.048 -0.421 0.000 1.210 193 H CB -0.039 29.266 29.762 -0.762 0.000 1.481 193 H HN 0.566 nan 8.280 nan 0.000 0.492 194 W N 5.405 126.375 121.300 -0.551 0.000 2.469 194 W HA 0.125 4.785 4.660 -0.001 0.000 0.321 194 W C -1.637 174.650 176.519 -0.386 0.000 1.415 194 W CA -2.226 54.729 57.345 -0.651 0.000 1.308 194 W CB 0.516 29.128 29.460 -1.415 0.000 1.368 194 W HN 0.011 nan 8.180 nan 0.000 0.546 195 P HA -0.335 nan 4.420 nan 0.000 0.219 195 P C 1.091 178.143 177.300 -0.414 0.000 1.153 195 P CA 2.228 65.047 63.100 -0.467 0.000 0.865 195 P CB 0.244 31.662 31.700 -0.470 0.000 0.788 196 Q N -1.052 118.225 119.800 -0.872 0.000 2.365 196 Q HA 0.105 4.445 4.340 -0.000 0.000 0.203 196 Q C 0.625 176.618 176.000 -0.011 0.000 0.929 196 Q CA 0.195 55.699 55.803 -0.498 0.000 0.948 196 Q CB -0.281 27.986 28.738 -0.784 0.000 1.043 196 Q HN 0.175 nan 8.270 nan 0.000 0.505 197 S N 1.925 117.670 115.700 0.075 0.000 2.533 197 S HA -0.014 4.456 4.470 -0.000 0.000 0.282 197 S C 1.401 176.093 174.600 0.154 0.000 1.304 197 S CA -0.432 57.897 58.200 0.216 0.000 1.063 197 S CB 0.443 63.717 63.200 0.123 0.000 0.881 197 S HN 0.483 nan 8.310 nan 0.000 0.493 198 H N 4.775 123.899 119.070 0.089 0.000 2.421 198 H HA -0.109 4.446 4.556 -0.000 0.000 0.298 198 H C 1.187 176.393 175.328 -0.203 0.000 1.087 198 H CA 1.471 57.458 56.048 -0.102 0.000 1.330 198 H CB -0.673 28.966 29.762 -0.206 0.000 1.388 198 H HN 0.739 nan 8.280 nan 0.000 0.526 199 F N 1.857 121.472 119.950 -0.557 0.000 2.411 199 F HA -0.052 4.474 4.527 -0.001 0.000 0.299 199 F C 2.225 177.906 175.800 -0.197 0.000 1.077 199 F CA 1.026 58.865 58.000 -0.267 0.000 1.439 199 F CB -0.176 38.733 39.000 -0.151 0.000 1.085 199 F HN 0.161 nan 8.300 nan 0.000 0.564 200 R N -1.188 119.208 120.500 -0.174 0.000 2.334 200 R HA 0.101 4.441 4.340 -0.000 0.000 0.216 200 R C 0.542 176.520 176.300 -0.535 0.000 0.905 200 R CA 0.208 56.099 56.100 -0.348 0.000 1.064 200 R CB -0.056 29.943 30.300 -0.502 0.000 1.046 200 R HN 0.373 nan 8.270 nan 0.000 0.508 201 H N -0.038 118.914 119.070 -0.197 0.000 2.784 201 H HA 0.187 4.742 4.556 -0.000 0.000 0.273 201 H C -0.343 174.583 175.328 -0.669 0.000 1.112 201 H CA 0.175 56.002 56.048 -0.368 0.000 1.162 201 H CB 0.482 29.978 29.762 -0.443 0.000 1.586 201 H HN 0.370 nan 8.280 nan 0.000 0.548 202 H N -2.046 116.950 119.070 -0.124 0.000 3.057 202 H HA 0.101 4.657 4.556 -0.000 0.000 0.308 202 H C -1.581 173.811 175.328 0.107 0.000 1.276 202 H CA -1.083 54.868 56.048 -0.162 0.000 1.325 202 H CB 0.825 30.441 29.762 -0.244 0.000 1.963 202 H HN -0.068 nan 8.280 nan 0.000 0.524 203 L N 2.682 124.100 121.223 0.324 0.000 2.410 203 L HA 0.330 4.670 4.340 -0.000 0.000 0.273 203 L C -1.016 175.894 176.870 0.066 0.000 1.152 203 L CA 0.143 55.075 54.840 0.152 0.000 0.855 203 L CB 0.303 42.402 42.059 0.066 0.000 1.129 203 L HN 0.554 nan 8.230 nan 0.000 0.463 204 L N 6.828 128.103 121.223 0.087 0.000 2.406 204 L HA 0.552 4.892 4.340 -0.000 0.000 0.272 204 L C -0.557 176.380 176.870 0.112 0.000 0.980 204 L CA -0.279 54.630 54.840 0.116 0.000 0.831 204 L CB 1.739 43.971 42.059 0.288 0.000 1.253 204 L HN 0.704 nan 8.230 nan 0.000 0.406 205 M N 3.484 123.106 119.600 0.037 0.000 2.446 205 M HA 0.639 5.118 4.480 -0.000 0.000 0.294 205 M C -1.586 174.765 176.300 0.084 0.000 1.158 205 M CA -0.310 54.939 55.300 -0.084 0.000 0.899 205 M CB 2.767 34.983 32.600 -0.640 0.000 1.687 205 M HN 0.690 nan 8.290 nan 0.000 0.455 206 C N 3.781 123.226 119.300 0.241 0.000 2.871 206 C HA 0.732 5.192 4.460 -0.000 0.000 0.378 206 C C -1.671 173.549 174.990 0.383 0.000 1.052 206 C CA -0.522 58.707 59.018 0.351 0.000 1.250 206 C CB 1.732 29.561 27.740 0.148 0.000 1.689 206 C HN 1.062 nan 8.230 nan 0.000 0.506 207 R N 4.004 124.784 120.500 0.467 0.000 2.744 207 R HA 0.572 4.912 4.340 -0.000 0.000 0.279 207 R C -1.231 175.275 176.300 0.344 0.000 0.977 207 R CA -0.456 55.847 56.100 0.339 0.000 0.906 207 R CB 1.577 32.110 30.300 0.388 0.000 1.197 207 R HN 0.970 nan 8.270 nan 0.000 0.463 208 H N 2.922 122.045 119.070 0.089 0.000 2.479 208 H HA 0.418 4.974 4.556 -0.001 0.000 0.335 208 H C -0.439 174.953 175.328 0.107 0.000 1.142 208 H CA -0.840 55.232 56.048 0.040 0.000 1.234 208 H CB 1.864 31.568 29.762 -0.096 0.000 1.503 208 H HN 0.219 nan 8.280 nan 0.000 0.510 209 L N 2.998 124.375 121.223 0.256 0.000 2.322 209 L HA 0.253 4.592 4.340 -0.000 0.000 0.269 209 L C -1.584 175.419 176.870 0.223 0.000 1.012 209 L CA -2.074 52.888 54.840 0.204 0.000 0.815 209 L CB 1.768 43.926 42.059 0.165 0.000 1.295 209 L HN 0.446 nan 8.230 nan 0.000 0.438 210 P HA -0.188 nan 4.420 nan 0.000 0.214 210 P C -0.288 177.046 177.300 0.056 0.000 1.172 210 P CA 1.378 64.546 63.100 0.113 0.000 0.925 210 P CB 0.149 31.898 31.700 0.083 0.000 0.793 211 D N -0.911 119.521 120.400 0.052 0.000 2.522 211 D HA 0.215 4.855 4.640 -0.000 0.000 0.218 211 D C 1.164 177.389 176.300 -0.125 0.000 1.149 211 D CA 0.363 54.360 54.000 -0.005 0.000 0.981 211 D CB -0.629 40.234 40.800 0.104 0.000 1.041 211 D HN 0.169 nan 8.370 nan 0.000 0.518 212 G N 2.188 110.758 108.800 -0.383 0.000 2.280 212 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.282 212 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.282 212 G C 0.768 175.511 174.900 -0.262 0.000 1.000 212 G CA 0.413 45.134 45.100 -0.631 0.000 0.751 212 G HN 0.615 nan 8.290 nan 0.000 0.515 213 G N -0.792 108.007 108.800 -0.002 0.000 2.461 213 G HA2 0.823 4.782 3.960 -0.000 0.000 0.329 213 G HA3 0.823 4.782 3.960 -0.000 0.000 0.329 213 G C -0.292 174.709 174.900 0.168 0.000 1.170 213 G CA -0.114 45.074 45.100 0.146 0.000 0.935 213 G HN 1.088 nan 8.290 nan 0.000 0.492 214 K N -0.744 119.751 120.400 0.159 0.000 2.607 214 K HA 0.571 4.891 4.320 -0.000 0.000 0.287 214 K C -1.721 174.992 176.600 0.189 0.000 0.996 214 K CA -0.955 55.406 56.287 0.123 0.000 0.876 214 K CB 1.228 33.692 32.500 -0.060 0.000 1.496 214 K HN 0.370 nan 8.250 nan 0.000 0.415 215 L N 0.693 122.033 121.223 0.196 0.000 2.322 215 L HA 0.621 4.961 4.340 -0.000 0.000 0.269 215 L C -0.633 176.430 176.870 0.322 0.000 1.012 215 L CA -1.022 53.923 54.840 0.175 0.000 0.815 215 L CB 2.339 44.430 42.059 0.054 0.000 1.295 215 L HN 0.799 nan 8.230 nan 0.000 0.438 216 T N 2.641 117.373 114.554 0.296 0.000 3.335 216 T HA 0.429 4.778 4.350 -0.000 0.000 0.321 216 T C -1.327 173.598 174.700 0.374 0.000 0.960 216 T CA -0.312 61.983 62.100 0.326 0.000 1.034 216 T CB 1.393 70.415 68.868 0.257 0.000 1.040 216 T HN 0.246 nan 8.240 nan 0.000 0.454 217 L N 3.767 125.217 121.223 0.379 0.000 2.334 217 L HA 0.865 5.205 4.340 -0.000 0.000 0.276 217 L C -0.553 176.405 176.870 0.146 0.000 1.014 217 L CA 0.102 55.139 54.840 0.329 0.000 0.815 217 L CB 2.026 44.223 42.059 0.231 0.000 1.268 217 L HN 0.592 nan 8.230 nan 0.000 0.428 218 T N 4.098 118.737 114.554 0.142 0.000 3.103 218 T HA 0.442 4.791 4.350 -0.000 0.000 0.352 218 T C -0.125 174.606 174.700 0.053 0.000 1.048 218 T CA -0.361 61.746 62.100 0.011 0.000 1.175 218 T CB 0.226 69.065 68.868 -0.048 0.000 1.029 218 T HN 0.819 nan 8.240 nan 0.000 0.498 219 N N 1.060 119.765 118.700 0.008 0.000 1.584 219 N HA -0.212 4.528 4.740 -0.000 0.000 0.165 219 N C 0.115 175.569 175.510 -0.094 0.000 0.759 219 N CA 1.699 54.691 53.050 -0.096 0.000 1.144 219 N CB -1.029 37.438 38.487 -0.034 0.000 1.365 219 N HN 0.480 nan 8.380 nan 0.000 0.454 220 F N -0.061 120.019 119.950 0.217 0.000 2.727 220 F HA 0.197 4.723 4.527 -0.001 0.000 0.302 220 F C 1.035 176.980 175.800 0.242 0.000 1.097 220 F CA 0.183 58.306 58.000 0.205 0.000 1.330 220 F CB -0.198 38.899 39.000 0.161 0.000 1.084 220 F HN 0.321 nan 8.300 nan 0.000 0.578 221 H N 0.933 120.185 119.070 0.302 0.000 2.911 221 H HA 0.107 4.662 4.556 -0.000 0.000 0.273 221 H C -0.825 174.681 175.328 0.298 0.000 1.157 221 H CA -0.396 55.806 56.048 0.257 0.000 1.402 221 H CB -0.003 29.860 29.762 0.168 0.000 1.463 221 H HN 0.035 nan 8.280 nan 0.000 0.475 222 F N 3.701 123.785 119.950 0.223 0.000 2.399 222 F HA 0.376 4.902 4.527 -0.000 0.000 0.334 222 F C -0.535 175.402 175.800 0.228 0.000 1.097 222 F CA -0.195 57.961 58.000 0.260 0.000 1.076 222 F CB 1.426 40.553 39.000 0.211 0.000 1.162 222 F HN 0.316 nan 8.300 nan 0.000 0.495 223 T N 5.917 120.049 114.554 -0.704 0.000 3.041 223 T HA 0.369 4.719 4.350 -0.000 0.000 0.321 223 T C -1.224 173.119 174.700 -0.596 0.000 1.184 223 T CA -0.758 61.065 62.100 -0.461 0.000 1.050 223 T CB 1.735 70.578 68.868 -0.043 0.000 1.159 223 T HN 0.705 nan 8.240 nan 0.000 0.469 224 R N 1.606 121.841 120.500 -0.441 0.000 2.589 224 R HA 0.676 5.016 4.340 -0.000 0.000 0.293 224 R C -1.603 174.616 176.300 -0.134 0.000 0.963 224 R CA -0.624 55.373 56.100 -0.172 0.000 0.905 224 R CB 0.970 31.225 30.300 -0.074 0.000 1.144 224 R HN 0.604 nan 8.270 nan 0.000 0.459 225 Y N 1.825 122.118 120.300 -0.010 0.000 2.462 225 Y HA 0.363 4.913 4.550 -0.001 0.000 0.346 225 Y C -0.251 175.710 175.900 0.101 0.000 0.976 225 Y CA -0.746 57.374 58.100 0.033 0.000 1.044 225 Y CB 1.770 40.227 38.460 -0.006 0.000 1.230 225 Y HN 0.485 nan 8.280 nan 0.000 0.455 226 H N 3.057 122.216 119.070 0.148 0.000 2.589 226 H HA 0.230 4.786 4.556 -0.000 0.000 0.351 226 H C -0.605 174.775 175.328 0.087 0.000 1.074 226 H CA -0.603 55.500 56.048 0.092 0.000 1.203 226 H CB 1.316 31.116 29.762 0.063 0.000 1.558 226 H HN 0.872 nan 8.280 nan 0.000 0.522 227 Q N 2.858 122.319 119.800 -0.565 0.000 2.411 227 Q HA -0.225 4.114 4.340 -0.000 0.000 0.305 227 Q C 0.718 176.544 176.000 -0.291 0.000 1.273 227 Q CA 0.927 56.468 55.803 -0.437 0.000 0.895 227 Q CB -1.364 27.106 28.738 -0.446 0.000 1.198 227 Q HN 1.125 nan 8.270 nan 0.000 0.470 228 G N -0.123 108.545 108.800 -0.220 0.000 2.198 228 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.257 228 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.257 228 G C -0.355 174.321 174.900 -0.373 0.000 1.042 228 G CA 0.388 45.328 45.100 -0.265 0.000 0.791 228 G HN 0.581 nan 8.290 nan 0.000 0.502 229 H N -0.890 118.241 119.070 0.102 0.000 2.717 229 H HA 0.620 5.176 4.556 -0.001 0.000 0.366 229 H C 0.359 175.659 175.328 -0.047 0.000 1.132 229 H CA -0.194 55.883 56.048 0.047 0.000 1.180 229 H CB 1.877 31.640 29.762 0.002 0.000 1.678 229 H HN 0.504 nan 8.280 nan 0.000 0.537 230 A N 3.380 126.163 122.820 -0.061 0.000 2.655 230 A HA 0.304 4.624 4.320 -0.000 0.000 0.297 230 A C 0.055 177.524 177.584 -0.192 0.000 1.461 230 A CA -0.322 51.486 52.037 -0.381 0.000 1.146 230 A CB -0.955 17.853 19.000 -0.319 0.000 1.108 230 A HN 0.318 nan 8.150 nan 0.000 0.550 231 V N 3.924 123.740 119.914 -0.164 0.000 2.318 231 V HA 0.373 4.493 4.120 -0.000 0.000 0.271 231 V C 0.250 176.288 176.094 -0.094 0.000 1.030 231 V CA -0.174 62.083 62.300 -0.072 0.000 0.844 231 V CB 0.032 31.854 31.823 -0.001 0.000 1.015 231 V HN 1.086 nan 8.190 nan 0.000 0.460 232 E N 4.536 124.693 120.200 -0.071 0.000 7.553 232 E HA -0.160 4.190 4.350 -0.000 0.000 0.436 232 E C -1.133 175.419 176.600 -0.080 0.000 0.418 232 E CA 0.081 56.453 56.400 -0.045 0.000 0.779 232 E CB -0.042 29.658 29.700 -0.001 0.000 0.959 232 E HN 0.824 nan 8.360 nan 0.000 0.263 233 Q N 2.725 122.501 119.800 -0.041 0.000 2.444 233 Q HA 0.407 4.747 4.340 -0.000 0.000 0.251 233 Q C -0.951 175.022 176.000 -0.044 0.000 0.939 233 Q CA -0.643 55.126 55.803 -0.056 0.000 0.740 233 Q CB 2.210 30.930 28.738 -0.030 0.000 1.308 233 Q HN 0.311 nan 8.270 nan 0.000 0.461 234 V N 2.335 122.285 119.914 0.060 0.000 2.532 234 V HA 0.300 4.419 4.120 -0.000 0.000 0.295 234 V C 0.169 176.276 176.094 0.022 0.000 1.041 234 V CA -0.701 61.648 62.300 0.081 0.000 0.926 234 V CB 1.773 33.719 31.823 0.205 0.000 0.992 234 V HN 0.667 nan 8.190 nan 0.000 0.457 235 N N 3.795 122.484 118.700 -0.018 0.000 2.816 235 N HA 0.181 4.921 4.740 -0.000 0.000 0.236 235 N C -0.537 175.000 175.510 0.046 0.000 1.076 235 N CA -0.299 52.751 53.050 -0.001 0.000 0.902 235 N CB 1.307 39.772 38.487 -0.037 0.000 1.149 235 N HN 0.434 nan 8.380 nan 0.000 0.506 236 V N 4.993 124.977 119.914 0.117 0.000 2.726 236 V HA -0.026 4.093 4.120 -0.000 0.000 0.304 236 V C -0.841 175.169 176.094 -0.139 0.000 1.115 236 V CA -0.243 62.090 62.300 0.055 0.000 1.264 236 V CB 0.626 32.563 31.823 0.191 0.000 0.867 236 V HN 0.608 nan 8.190 nan 0.000 0.498 237 P HA 0.092 nan 4.420 nan 0.000 0.251 237 P C -0.077 177.015 177.300 -0.348 0.000 1.223 237 P CA 0.613 63.567 63.100 -0.244 0.000 0.796 237 P CB 0.475 32.104 31.700 -0.120 0.000 1.068 238 D N -2.313 117.879 120.400 -0.346 0.000 2.653 238 D HA 0.019 4.659 4.640 -0.000 0.000 0.258 238 D C 0.754 177.026 176.300 -0.047 0.000 1.252 238 D CA -0.657 53.195 54.000 -0.247 0.000 0.777 238 D CB 1.444 42.184 40.800 -0.101 0.000 1.339 238 D HN -0.331 nan 8.370 nan 0.000 0.422 239 V N 0.220 120.184 119.914 0.084 0.000 2.252 239 V HA -0.164 3.956 4.120 -0.000 0.000 0.249 239 V C -0.845 175.363 176.094 0.190 0.000 1.056 239 V CA 2.177 64.618 62.300 0.236 0.000 1.022 239 V CB -1.801 30.121 31.823 0.166 0.000 0.641 239 V HN 0.538 nan 8.190 nan 0.000 0.445 240 P HA -0.203 nan 4.420 nan 0.000 0.214 240 P C 2.195 179.585 177.300 0.151 0.000 1.163 240 P CA 2.371 65.531 63.100 0.099 0.000 0.889 240 P CB -0.172 31.552 31.700 0.040 0.000 0.790 241 S N -1.143 114.616 115.700 0.098 0.000 2.370 241 S HA -0.181 4.288 4.470 -0.000 0.000 0.226 241 S C 1.813 176.491 174.600 0.130 0.000 1.033 241 S CA 1.225 59.474 58.200 0.082 0.000 1.011 241 S CB -1.064 62.154 63.200 0.029 0.000 0.852 241 S HN -0.043 nan 8.310 nan 0.000 0.457 242 L N 0.530 121.878 121.223 0.207 0.000 2.056 242 L HA 0.046 4.386 4.340 -0.000 0.000 0.207 242 L C 2.042 179.070 176.870 0.263 0.000 1.078 242 L CA 1.982 56.983 54.840 0.268 0.000 0.749 242 L CB -1.212 41.106 42.059 0.430 0.000 0.901 242 L HN 0.479 nan 8.230 nan 0.000 0.433 243 Y N 0.072 120.456 120.300 0.141 0.000 2.193 243 Y HA -0.335 4.215 4.550 -0.000 0.000 0.285 243 Y C 2.725 178.671 175.900 0.076 0.000 1.166 243 Y CA 2.271 60.441 58.100 0.118 0.000 1.181 243 Y CB -0.267 38.243 38.460 0.083 0.000 0.976 243 Y HN 0.402 nan 8.280 nan 0.000 0.520 244 Q N -0.096 119.791 119.800 0.145 0.000 2.016 244 Q HA -0.143 4.197 4.340 -0.000 0.000 0.200 244 Q C 2.205 178.204 176.000 -0.002 0.000 0.978 244 Q CA 1.700 57.522 55.803 0.032 0.000 0.833 244 Q CB -0.846 27.924 28.738 0.053 0.000 0.895 244 Q HN 0.507 nan 8.270 nan 0.000 0.427 245 L N -0.047 121.190 121.223 0.024 0.000 2.129 245 L HA -0.152 4.188 4.340 -0.000 0.000 0.212 245 L C 1.771 178.713 176.870 0.119 0.000 1.087 245 L CA 1.678 56.512 54.840 -0.010 0.000 0.757 245 L CB -0.515 41.516 42.059 -0.046 0.000 0.896 245 L HN 0.357 nan 8.230 nan 0.000 0.434 246 L N -1.330 119.980 121.223 0.145 0.000 2.141 246 L HA -0.184 4.155 4.340 -0.000 0.000 0.209 246 L C 2.539 179.497 176.870 0.147 0.000 1.094 246 L CA 1.235 56.203 54.840 0.215 0.000 0.763 246 L CB -0.521 41.609 42.059 0.117 0.000 0.908 246 L HN 0.415 nan 8.230 nan 0.000 0.437 247 Q N -0.828 118.966 119.800 -0.010 0.000 2.163 247 Q HA -0.156 4.184 4.340 -0.000 0.000 0.198 247 Q C 2.075 178.074 176.000 -0.002 0.000 0.954 247 Q CA 0.734 56.512 55.803 -0.042 0.000 0.851 247 Q CB 0.022 28.674 28.738 -0.143 0.000 0.928 247 Q HN 0.362 nan 8.270 nan 0.000 0.459 248 Q N 0.910 120.701 119.800 -0.015 0.000 1.916 248 Q HA -0.172 4.168 4.340 -0.000 0.000 0.203 248 Q C 2.068 178.038 176.000 -0.050 0.000 0.983 248 Q CA 1.537 57.319 55.803 -0.036 0.000 0.846 248 Q CB -0.040 28.661 28.738 -0.062 0.000 0.909 248 Q HN 0.138 nan 8.270 nan 0.000 0.427 249 Q N -0.842 118.888 119.800 -0.116 0.000 2.084 249 Q HA -0.057 4.282 4.340 -0.000 0.000 0.202 249 Q C 1.601 177.387 176.000 -0.357 0.000 0.978 249 Q CA 1.554 57.191 55.803 -0.276 0.000 0.844 249 Q CB -0.083 28.353 28.738 -0.504 0.000 0.898 249 Q HN 0.372 nan 8.270 nan 0.000 0.426 250 F N -1.835 118.165 119.950 0.083 0.000 2.746 250 F HA 0.316 4.843 4.527 -0.000 0.000 0.297 250 F C 1.298 177.138 175.800 0.066 0.000 1.113 250 F CA 0.385 58.446 58.000 0.102 0.000 1.367 250 F CB 0.308 39.379 39.000 0.119 0.000 1.111 250 F HN 0.103 nan 8.300 nan 0.000 0.590 251 G N 1.905 110.809 108.800 0.173 0.000 2.298 251 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.287 251 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.287 251 G C -0.412 174.548 174.900 0.099 0.000 1.075 251 G CA -0.399 44.762 45.100 0.103 0.000 0.960 251 G HN 0.197 nan 8.290 nan 0.000 0.502 252 L N 0.954 122.240 121.223 0.105 0.000 2.305 252 L HA 0.645 4.985 4.340 -0.000 0.000 0.281 252 L C 1.293 178.166 176.870 0.006 0.000 1.085 252 L CA 0.489 55.378 54.840 0.082 0.000 0.813 252 L CB 1.292 43.424 42.059 0.121 0.000 1.157 252 L HN 0.351 nan 8.230 nan 0.000 0.436 253 G N 4.175 112.988 108.800 0.023 0.000 2.916 253 G HA2 0.159 4.119 3.960 -0.000 0.000 0.280 253 G HA3 0.159 4.119 3.960 -0.000 0.000 0.280 253 G C 0.905 175.753 174.900 -0.087 0.000 0.758 253 G CA -0.289 44.801 45.100 -0.017 0.000 1.993 253 G HN 0.595 nan 8.290 nan 0.000 0.564 254 V N 1.926 121.691 119.914 -0.248 0.000 3.186 254 V HA -0.058 4.062 4.120 -0.000 0.000 0.270 254 V C 0.789 176.688 176.094 -0.324 0.000 1.149 254 V CA 1.004 62.986 62.300 -0.530 0.000 1.160 254 V CB -0.584 30.802 31.823 -0.727 0.000 0.758 254 V HN 0.561 nan 8.190 nan 0.000 0.516 255 N N 0.505 119.117 118.700 -0.147 0.000 2.402 255 N HA 0.457 5.197 4.740 -0.000 0.000 0.294 255 N C -1.298 174.197 175.510 -0.026 0.000 1.203 255 N CA -0.346 52.661 53.050 -0.071 0.000 0.838 255 N CB 2.082 40.539 38.487 -0.049 0.000 1.306 255 N HN 0.143 nan 8.380 nan 0.000 0.510 256 D N 0.102 120.497 120.400 -0.007 0.000 2.342 256 D HA -0.090 4.550 4.640 -0.000 0.000 0.134 256 D C 0.574 176.873 176.300 -0.002 0.000 0.826 256 D CA -0.283 53.715 54.000 -0.002 0.000 1.176 256 D CB 0.417 41.227 40.800 0.016 0.000 4.755 256 D HN 0.148 nan 8.370 nan 0.000 0.611 257 V N 4.366 124.270 119.914 -0.017 0.000 2.313 257 V HA -0.269 3.850 4.120 -0.000 0.000 0.253 257 V C 2.429 178.518 176.094 -0.007 0.000 1.070 257 V CA 2.542 64.835 62.300 -0.012 0.000 1.057 257 V CB -0.341 31.469 31.823 -0.023 0.000 0.653 257 V HN 0.541 nan 8.190 nan 0.000 0.450 258 K N -0.804 119.565 120.400 -0.053 0.000 2.118 258 K HA 0.057 4.377 4.320 -0.000 0.000 0.214 258 K C 1.969 178.611 176.600 0.069 0.000 1.023 258 K CA 0.597 56.846 56.287 -0.063 0.000 0.948 258 K CB -0.108 32.223 32.500 -0.282 0.000 0.851 258 K HN 0.565 nan 8.250 nan 0.000 0.455 259 H N 0.099 119.214 119.070 0.074 0.000 2.553 259 H HA 0.111 4.666 4.556 -0.000 0.000 0.269 259 H C 0.745 176.171 175.328 0.164 0.000 1.011 259 H CA -0.449 55.657 56.048 0.096 0.000 1.150 259 H CB 0.213 30.020 29.762 0.075 0.000 1.339 259 H HN 0.218 nan 8.280 nan 0.000 0.604 260 G N 0.669 109.602 108.800 0.222 0.000 2.621 260 G HA2 0.395 4.355 3.960 -0.000 0.000 0.271 260 G HA3 0.395 4.355 3.960 -0.000 0.000 0.271 260 G C -0.671 174.422 174.900 0.321 0.000 1.236 260 G CA -0.493 44.717 45.100 0.183 0.000 0.958 260 G HN 0.316 nan 8.290 nan 0.000 0.512 261 F N -1.759 118.251 119.950 0.101 0.000 2.635 261 F HA 0.570 5.097 4.527 -0.000 0.000 0.314 261 F C 0.027 175.925 175.800 0.163 0.000 1.119 261 F CA -1.058 57.004 58.000 0.103 0.000 1.000 261 F CB 0.570 39.622 39.000 0.086 0.000 1.278 261 F HN 0.766 nan 8.300 nan 0.000 0.446 262 T N -1.285 113.384 114.554 0.193 0.000 2.680 262 T HA 0.097 4.447 4.350 -0.000 0.000 0.314 262 T C 0.764 175.445 174.700 -0.032 0.000 1.045 262 T CA 0.547 62.674 62.100 0.045 0.000 1.025 262 T CB 1.051 69.920 68.868 0.002 0.000 1.000 262 T HN 0.988 nan 8.240 nan 0.000 0.535 263 E N 0.031 119.947 120.200 -0.473 0.000 2.299 263 E HA 0.017 4.367 4.350 -0.000 0.000 0.193 263 E C 2.175 178.613 176.600 -0.269 0.000 0.998 263 E CA 0.665 56.552 56.400 -0.854 0.000 0.851 263 E CB -0.397 28.497 29.700 -1.343 0.000 0.795 263 E HN 0.807 nan 8.360 nan 0.000 0.492 264 A N 1.252 123.978 122.820 -0.157 0.000 2.015 264 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 264 A C 1.848 179.420 177.584 -0.021 0.000 1.163 264 A CA 1.088 53.081 52.037 -0.072 0.000 0.646 264 A CB -0.273 18.695 19.000 -0.054 0.000 0.806 264 A HN 0.270 nan 8.150 nan 0.000 0.448 265 E N -0.673 119.541 120.200 0.023 0.000 2.072 265 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 265 E C 1.868 178.490 176.600 0.037 0.000 0.985 265 E CA 1.171 57.600 56.400 0.049 0.000 0.801 265 E CB -0.247 29.527 29.700 0.123 0.000 0.750 265 E HN 0.510 nan 8.360 nan 0.000 0.452 266 L N 0.814 122.109 121.223 0.120 0.000 2.191 266 L HA -0.096 4.244 4.340 -0.000 0.000 0.212 266 L C 2.077 178.968 176.870 0.035 0.000 1.103 266 L CA 1.503 56.406 54.840 0.105 0.000 0.769 266 L CB -0.287 41.953 42.059 0.302 0.000 0.908 266 L HN 0.021 nan 8.230 nan 0.000 0.438 267 A N -0.502 122.332 122.820 0.023 0.000 1.872 267 A HA -0.016 4.304 4.320 -0.000 0.000 0.214 267 A C 2.469 180.035 177.584 -0.029 0.000 1.187 267 A CA 1.409 53.457 52.037 0.019 0.000 0.614 267 A CB -1.112 17.893 19.000 0.008 0.000 0.826 267 A HN 0.511 nan 8.150 nan 0.000 0.442 268 A N -0.501 122.290 122.820 -0.048 0.000 1.940 268 A HA -0.036 4.283 4.320 -0.000 0.000 0.219 268 A C 2.231 179.720 177.584 -0.158 0.000 1.176 268 A CA 1.876 53.865 52.037 -0.081 0.000 0.631 268 A CB -0.922 18.038 19.000 -0.066 0.000 0.814 268 A HN 0.374 nan 8.150 nan 0.000 0.446 269 V N -0.203 119.602 119.914 -0.182 0.000 2.295 269 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 269 V C 2.515 178.299 176.094 -0.517 0.000 1.049 269 V CA 1.978 64.090 62.300 -0.313 0.000 1.024 269 V CB -0.560 31.111 31.823 -0.253 0.000 0.648 269 V HN 0.521 nan 8.190 nan 0.000 0.447 270 M N -0.398 119.003 119.600 -0.332 0.000 2.562 270 M HA 0.077 4.556 4.480 -0.000 0.000 0.257 270 M C 2.181 178.341 176.300 -0.233 0.000 1.099 270 M CA 1.275 56.374 55.300 -0.334 0.000 1.099 270 M CB -1.486 31.048 32.600 -0.111 0.000 1.427 270 M HN 0.388 nan 8.290 nan 0.000 0.489 271 A N 0.266 122.973 122.820 -0.188 0.000 1.968 271 A HA 0.120 4.439 4.320 -0.000 0.000 0.217 271 A C 2.394 179.912 177.584 -0.109 0.000 1.169 271 A CA 1.489 53.479 52.037 -0.079 0.000 0.638 271 A CB -0.634 18.333 19.000 -0.055 0.000 0.812 271 A HN 0.441 nan 8.150 nan 0.000 0.446 272 A N -0.929 121.710 122.820 -0.302 0.000 2.076 272 A HA 0.184 4.504 4.320 -0.000 0.000 0.220 272 A C 0.699 178.364 177.584 0.135 0.000 1.160 272 A CA 0.857 52.772 52.037 -0.203 0.000 0.653 272 A CB -0.493 18.267 19.000 -0.399 0.000 0.801 272 A HN 0.382 nan 8.150 nan 0.000 0.455 273 F N 0.000 119.970 119.950 0.034 0.000 2.286 273 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 273 F CA 0.000 58.031 58.000 0.051 0.000 1.383 273 F CB 0.000 39.024 39.000 0.040 0.000 1.145 273 F HN 0.000 nan 8.300 nan 0.000 0.574