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 3esa_1_A DATA FIRST_RESID 17 DATA SEQUENCE RTTRDDLING NSAScADVIF IYARGSTETG NLGTLGPSIA SNLESAFGKD DATA SEQUENCE GVWIQGVGGA YRATLGDNAL PRGTSSAAIR EMLGLFQQAN TKcPDATLIA DATA SEQUENCE GGYSQGAALA AASIEDLDSA IRDKIAGTVL FGYTKNLQNR GRIPNYPADR DATA SEQUENCE TKVFcKTGDL VcTGSLIVAA PHLAYGPDAR GPAPEFLIEK VRAVRG 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 17 R HA 0.000 nan 4.340 nan 0.000 0.208 17 R C 0.000 176.291 176.300 -0.014 0.000 0.893 17 R CA 0.000 56.093 56.100 -0.012 0.000 0.921 17 R CB 0.000 30.290 30.300 -0.017 0.000 0.687 18 T N -1.067 113.479 114.554 -0.014 0.000 3.129 18 T HA 0.177 4.527 4.350 -0.000 0.000 0.251 18 T C 0.268 174.968 174.700 -0.000 0.000 1.117 18 T CA 0.533 62.625 62.100 -0.013 0.000 1.034 18 T CB 0.243 69.104 68.868 -0.011 0.000 0.968 18 T HN 0.135 nan 8.240 nan 0.000 0.526 19 T N 3.514 118.067 114.554 -0.001 0.000 2.788 19 T HA 0.547 4.897 4.350 -0.000 0.000 0.296 19 T C -0.589 174.111 174.700 -0.001 0.000 1.009 19 T CA -0.817 61.283 62.100 0.002 0.000 0.949 19 T CB 0.969 69.834 68.868 -0.004 0.000 0.946 19 T HN 0.109 nan 8.240 nan 0.000 0.453 20 R N 2.582 123.085 120.500 0.005 0.000 2.480 20 R HA 0.384 4.724 4.340 -0.000 0.000 0.306 20 R C -0.922 175.367 176.300 -0.020 0.000 0.958 20 R CA -0.652 55.449 56.100 0.001 0.000 0.861 20 R CB 1.682 32.001 30.300 0.032 0.000 1.171 20 R HN 0.539 nan 8.270 nan 0.000 0.445 21 D N 1.546 121.914 120.400 -0.053 0.000 2.891 21 D HA 0.093 4.733 4.640 -0.000 0.000 0.332 21 D C -0.069 176.125 176.300 -0.177 0.000 1.369 21 D CA -0.151 53.794 54.000 -0.093 0.000 0.827 21 D CB 0.746 41.496 40.800 -0.083 0.000 1.141 21 D HN 0.317 nan 8.370 nan 0.000 0.464 22 D N 0.495 120.783 120.400 -0.187 0.000 2.123 22 D HA -0.137 4.503 4.640 -0.000 0.000 0.196 22 D C 2.059 177.879 176.300 -0.800 0.000 0.992 22 D CA 0.561 54.319 54.000 -0.404 0.000 0.833 22 D CB 0.287 40.975 40.800 -0.186 0.000 0.954 22 D HN 0.233 nan 8.370 nan 0.000 0.455 23 L N 0.591 121.557 121.223 -0.428 0.000 1.988 23 L HA -0.076 4.264 4.340 -0.000 0.000 0.207 23 L C 2.122 178.766 176.870 -0.377 0.000 1.071 23 L CA 1.420 56.040 54.840 -0.366 0.000 0.744 23 L CB -0.628 41.429 42.059 -0.003 0.000 0.893 23 L HN -0.003 nan 8.230 nan 0.000 0.433 24 I N 0.338 120.768 120.570 -0.233 0.000 2.151 24 I HA -0.335 3.834 4.170 -0.000 0.000 0.243 24 I C 1.637 177.629 176.117 -0.208 0.000 1.080 24 I CA 1.556 62.755 61.300 -0.170 0.000 1.339 24 I CB -0.545 37.386 38.000 -0.115 0.000 1.039 24 I HN 0.406 nan 8.210 nan 0.000 0.409 25 N N 0.986 119.528 118.700 -0.263 0.000 2.521 25 N HA 0.026 4.766 4.740 -0.000 0.000 0.188 25 N C 0.668 175.972 175.510 -0.343 0.000 1.146 25 N CA 0.357 53.261 53.050 -0.243 0.000 0.893 25 N CB -0.090 38.279 38.487 -0.197 0.000 0.975 25 N HN 0.298 nan 8.380 nan 0.000 0.451 26 G N 0.890 109.330 108.800 -0.600 0.000 2.476 26 G HA2 0.271 4.231 3.960 -0.000 0.000 0.269 26 G HA3 0.271 4.231 3.960 -0.000 0.000 0.269 26 G C -0.001 174.766 174.900 -0.223 0.000 1.195 26 G CA -0.545 44.082 45.100 -0.787 0.000 0.843 26 G HN 0.283 nan 8.290 nan 0.000 0.545 27 N N -1.123 117.614 118.700 0.062 0.000 2.321 27 N HA 0.178 4.918 4.740 -0.000 0.000 0.290 27 N C 0.950 176.606 175.510 0.243 0.000 1.212 27 N CA -0.142 52.987 53.050 0.132 0.000 0.767 27 N CB 1.851 40.377 38.487 0.067 0.000 1.494 27 N HN 0.417 nan 8.380 nan 0.000 0.479 28 S N -0.029 115.769 115.700 0.162 0.000 2.442 28 S HA -0.131 4.339 4.470 -0.000 0.000 0.236 28 S C 1.793 176.451 174.600 0.097 0.000 1.007 28 S CA 0.781 59.060 58.200 0.131 0.000 0.965 28 S CB -0.480 62.771 63.200 0.085 0.000 0.773 28 S HN 0.719 nan 8.310 nan 0.000 0.504 29 A N 0.361 123.236 122.820 0.092 0.000 2.119 29 A HA 0.316 4.636 4.320 -0.000 0.000 0.217 29 A C 1.515 179.146 177.584 0.079 0.000 1.153 29 A CA 0.928 53.007 52.037 0.070 0.000 0.692 29 A CB -0.264 18.771 19.000 0.057 0.000 0.799 29 A HN 0.515 nan 8.150 nan 0.000 0.458 30 S N -0.835 114.942 115.700 0.129 0.000 2.564 30 S HA 0.335 4.805 4.470 -0.000 0.000 0.141 30 S C -0.700 174.015 174.600 0.191 0.000 1.474 30 S CA -0.646 57.636 58.200 0.137 0.000 1.236 30 S CB -0.650 62.639 63.200 0.148 0.000 1.481 30 S HN 0.337 nan 8.310 nan 0.000 0.397 31 c N 3.000 121.596 118.600 -0.006 0.000 2.539 31 c HA 0.793 5.363 4.570 -0.000 0.000 0.392 31 c C 1.377 175.102 174.090 -0.607 0.000 1.269 31 c CA -0.459 55.641 56.329 -0.381 0.000 2.250 31 c CB -0.010 42.322 42.510 -0.297 0.000 2.584 31 c HN 0.875 nan 8.230 nan 0.000 0.589 32 A N 2.469 124.493 122.820 -1.325 0.000 2.351 32 A HA 0.298 4.618 4.320 -0.000 0.000 0.257 32 A C 0.965 178.192 177.584 -0.595 0.000 1.087 32 A CA -0.164 51.325 52.037 -0.913 0.000 0.798 32 A CB 0.292 18.573 19.000 -1.199 0.000 1.033 32 A HN 0.906 nan 8.150 nan 0.000 0.488 33 D N -0.103 120.067 120.400 -0.383 0.000 2.269 33 D HA 0.053 4.693 4.640 -0.000 0.000 0.208 33 D C 0.185 176.297 176.300 -0.314 0.000 0.963 33 D CA 1.155 54.978 54.000 -0.295 0.000 0.864 33 D CB -0.117 40.545 40.800 -0.230 0.000 0.936 33 D HN 0.175 nan 8.370 nan 0.000 0.505 34 V N 0.948 120.646 119.914 -0.359 0.000 2.789 34 V HA 0.430 4.550 4.120 -0.000 0.000 0.311 34 V C -0.384 175.622 176.094 -0.147 0.000 1.073 34 V CA -0.813 61.304 62.300 -0.306 0.000 0.921 34 V CB 2.922 34.402 31.823 -0.572 0.000 1.009 34 V HN -0.138 nan 8.190 nan 0.000 0.426 35 I N 4.174 124.747 120.570 0.005 0.000 2.478 35 I HA 0.437 4.607 4.170 -0.000 0.000 0.287 35 I C -1.518 174.755 176.117 0.259 0.000 1.042 35 I CA -0.375 61.023 61.300 0.162 0.000 1.067 35 I CB 2.129 40.236 38.000 0.178 0.000 1.233 35 I HN 0.597 nan 8.210 nan 0.000 0.431 36 F N 8.365 128.398 119.950 0.139 0.000 2.375 36 F HA 0.628 5.154 4.527 -0.002 0.000 0.361 36 F C -0.894 174.990 175.800 0.140 0.000 1.117 36 F CA -0.664 57.427 58.000 0.152 0.000 1.037 36 F CB 0.727 39.823 39.000 0.161 0.000 1.192 36 F HN 0.196 nan 8.300 nan 0.000 0.452 37 I N 7.445 127.834 120.570 -0.301 0.000 2.336 37 I HA 0.303 4.473 4.170 -0.000 0.000 0.292 37 I C -1.289 174.473 176.117 -0.592 0.000 0.991 37 I CA -0.871 60.174 61.300 -0.425 0.000 1.227 37 I CB 1.414 39.114 38.000 -0.500 0.000 1.366 37 I HN 0.632 nan 8.210 nan 0.000 0.466 38 Y N 5.777 125.701 120.300 -0.627 0.000 2.492 38 Y HA 0.758 5.307 4.550 -0.001 0.000 0.346 38 Y C -1.004 174.779 175.900 -0.195 0.000 0.997 38 Y CA -0.792 57.022 58.100 -0.476 0.000 1.025 38 Y CB 1.779 39.899 38.460 -0.566 0.000 1.263 38 Y HN 0.575 nan 8.280 nan 0.000 0.454 39 A N 6.602 129.020 122.820 -0.670 0.000 2.331 39 A HA 0.683 5.003 4.320 -0.000 0.000 0.320 39 A C -0.932 176.531 177.584 -0.201 0.000 1.138 39 A CA -0.993 50.857 52.037 -0.312 0.000 0.790 39 A CB 0.883 19.639 19.000 -0.407 0.000 1.206 39 A HN 0.887 nan 8.150 nan 0.000 0.470 40 R N 1.698 122.408 120.500 0.349 0.000 2.553 40 R HA 0.663 5.003 4.340 -0.000 0.000 0.263 40 R C 0.330 176.861 176.300 0.384 0.000 1.066 40 R CA 0.042 56.424 56.100 0.470 0.000 1.135 40 R CB 0.643 31.180 30.300 0.395 0.000 1.148 40 R HN 0.681 nan 8.270 nan 0.000 0.558 41 G N 0.240 109.257 108.800 0.360 0.000 2.537 41 G HA2 0.194 4.154 3.960 -0.000 0.000 0.273 41 G HA3 0.194 4.154 3.960 -0.000 0.000 0.273 41 G C -0.703 174.268 174.900 0.118 0.000 1.189 41 G CA -0.930 44.267 45.100 0.161 0.000 0.881 41 G HN 0.590 nan 8.290 nan 0.000 0.535 42 S N 0.096 115.829 115.700 0.056 0.000 2.702 42 S HA 0.184 4.654 4.470 -0.000 0.000 0.314 42 S C 1.540 176.152 174.600 0.019 0.000 1.244 42 S CA 1.238 59.444 58.200 0.011 0.000 1.058 42 S CB 0.270 63.480 63.200 0.017 0.000 0.783 42 S HN 1.973 nan 8.310 nan 0.000 0.503 43 T N -0.643 113.895 114.554 -0.028 0.000 6.885 43 T HA -0.247 4.103 4.350 -0.000 0.000 0.286 43 T C -0.145 174.563 174.700 0.013 0.000 2.119 43 T CA 1.459 63.551 62.100 -0.013 0.000 3.358 43 T CB -2.091 66.780 68.868 0.005 0.000 1.764 43 T HN 0.750 nan 8.240 nan 0.000 1.202 44 E N 2.221 122.443 120.200 0.036 0.000 2.383 44 E HA 0.405 4.755 4.350 -0.000 0.000 0.264 44 E C 1.021 177.639 176.600 0.030 0.000 1.050 44 E CA 0.227 56.666 56.400 0.065 0.000 0.896 44 E CB 0.849 30.632 29.700 0.139 0.000 0.982 44 E HN 0.674 nan 8.360 nan 0.000 0.424 45 T N -0.199 114.372 114.554 0.028 0.000 2.919 45 T HA 0.457 4.807 4.350 -0.000 0.000 0.302 45 T C 0.817 175.527 174.700 0.018 0.000 1.031 45 T CA -0.082 62.025 62.100 0.012 0.000 1.127 45 T CB 1.109 69.981 68.868 0.006 0.000 0.952 45 T HN 0.767 nan 8.240 nan 0.000 0.540 46 G N 3.773 112.577 108.800 0.008 0.000 2.525 46 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.248 46 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.248 46 G C 0.294 175.213 174.900 0.030 0.000 1.238 46 G CA 0.223 45.330 45.100 0.013 0.000 0.926 46 G HN 1.413 nan 8.290 nan 0.000 0.574 47 N N 0.061 118.789 118.700 0.046 0.000 2.205 47 N HA 0.317 5.057 4.740 -0.000 0.000 0.201 47 N C 1.704 177.298 175.510 0.140 0.000 1.128 47 N CA 1.052 54.156 53.050 0.090 0.000 0.867 47 N CB 0.313 38.841 38.487 0.069 0.000 0.996 47 N HN 0.554 nan 8.380 nan 0.000 0.503 48 L N -1.246 120.031 121.223 0.090 0.000 2.609 48 L HA 0.395 4.735 4.340 -0.000 0.000 0.230 48 L C 1.149 178.051 176.870 0.053 0.000 1.064 48 L CA 0.311 55.181 54.840 0.051 0.000 0.873 48 L CB -0.321 41.706 42.059 -0.054 0.000 1.139 48 L HN 0.338 nan 8.230 nan 0.000 0.490 49 G N 1.357 110.197 108.800 0.066 0.000 2.569 49 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.259 49 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.259 49 G C 0.779 175.674 174.900 -0.010 0.000 1.263 49 G CA 0.462 45.606 45.100 0.073 0.000 0.928 49 G HN 0.273 nan 8.290 nan 0.000 0.572 50 T N -1.054 113.483 114.554 -0.028 0.000 2.985 50 T HA 0.223 4.573 4.350 -0.000 0.000 0.266 50 T C 2.392 176.967 174.700 -0.208 0.000 1.076 50 T CA 1.872 63.904 62.100 -0.114 0.000 1.135 50 T CB -0.045 68.739 68.868 -0.139 0.000 0.890 50 T HN 0.608 nan 8.240 nan 0.000 0.480 51 L N 0.287 121.346 121.223 -0.273 0.000 2.515 51 L HA 0.424 4.764 4.340 -0.000 0.000 0.223 51 L C 2.994 179.619 176.870 -0.408 0.000 1.079 51 L CA 0.398 54.999 54.840 -0.399 0.000 0.857 51 L CB -0.671 41.001 42.059 -0.645 0.000 1.050 51 L HN 0.363 nan 8.230 nan 0.000 0.476 52 G N 1.773 110.264 108.800 -0.514 0.000 2.491 52 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.218 52 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.218 52 G C -0.699 174.050 174.900 -0.253 0.000 1.180 52 G CA 0.929 45.640 45.100 -0.649 0.000 0.774 52 G HN 0.277 nan 8.290 nan 0.000 0.562 53 P HA -0.062 nan 4.420 nan 0.000 0.215 53 P C 2.293 179.535 177.300 -0.097 0.000 1.157 53 P CA 1.900 64.943 63.100 -0.096 0.000 0.868 53 P CB -0.134 31.516 31.700 -0.083 0.000 0.788 54 S N -0.584 115.040 115.700 -0.127 0.000 2.368 54 S HA -0.130 4.340 4.470 -0.000 0.000 0.225 54 S C 1.936 176.468 174.600 -0.112 0.000 1.030 54 S CA 1.146 59.278 58.200 -0.114 0.000 0.999 54 S CB -1.214 61.906 63.200 -0.134 0.000 0.844 54 S HN 0.115 nan 8.310 nan 0.000 0.459 55 I N 1.945 122.432 120.570 -0.137 0.000 2.163 55 I HA -0.253 3.916 4.170 -0.000 0.000 0.243 55 I C 2.757 178.761 176.117 -0.188 0.000 1.085 55 I CA 1.307 62.519 61.300 -0.147 0.000 1.347 55 I CB -0.564 37.355 38.000 -0.135 0.000 1.044 55 I HN 0.290 nan 8.210 nan 0.000 0.408 56 A N -0.314 122.429 122.820 -0.129 0.000 1.930 56 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 56 A C 2.484 180.047 177.584 -0.035 0.000 1.175 56 A CA 1.913 53.910 52.037 -0.065 0.000 0.627 56 A CB -0.639 18.397 19.000 0.060 0.000 0.815 56 A HN 0.345 nan 8.150 nan 0.000 0.443 57 S N -0.046 115.629 115.700 -0.041 0.000 2.368 57 S HA -0.166 4.304 4.470 -0.000 0.000 0.225 57 S C 2.132 176.710 174.600 -0.036 0.000 1.030 57 S CA 1.236 59.419 58.200 -0.028 0.000 0.999 57 S CB -0.436 62.742 63.200 -0.037 0.000 0.844 57 S HN 0.741 nan 8.310 nan 0.000 0.459 58 N N 1.422 120.087 118.700 -0.058 0.000 2.080 58 N HA -0.048 4.692 4.740 -0.000 0.000 0.189 58 N C 1.795 177.259 175.510 -0.077 0.000 1.036 58 N CA 1.197 54.207 53.050 -0.066 0.000 0.846 58 N CB -0.402 38.044 38.487 -0.068 0.000 1.015 58 N HN 0.336 nan 8.380 nan 0.000 0.423 59 L N 1.169 122.351 121.223 -0.068 0.000 2.034 59 L HA -0.217 4.123 4.340 -0.000 0.000 0.217 59 L C 2.306 179.222 176.870 0.078 0.000 1.077 59 L CA 1.675 56.525 54.840 0.015 0.000 0.769 59 L CB -0.576 41.503 42.059 0.033 0.000 0.890 59 L HN 0.246 nan 8.230 nan 0.000 0.435 60 E N -0.788 119.447 120.200 0.058 0.000 2.150 60 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 60 E C 2.362 178.975 176.600 0.023 0.000 0.985 60 E CA 1.200 57.647 56.400 0.078 0.000 0.814 60 E CB -0.086 29.652 29.700 0.063 0.000 0.752 60 E HN 0.294 nan 8.360 nan 0.000 0.466 61 S N 0.061 115.745 115.700 -0.027 0.000 2.382 61 S HA -0.185 4.285 4.470 -0.000 0.000 0.228 61 S C 1.973 176.499 174.600 -0.124 0.000 1.027 61 S CA 1.170 59.333 58.200 -0.061 0.000 0.991 61 S CB -0.114 63.047 63.200 -0.066 0.000 0.823 61 S HN 0.370 nan 8.310 nan 0.000 0.469 62 A N 0.062 122.740 122.820 -0.237 0.000 1.854 62 A HA 0.152 4.472 4.320 -0.000 0.000 0.214 62 A C 1.598 178.899 177.584 -0.471 0.000 1.192 62 A CA 1.227 52.971 52.037 -0.487 0.000 0.611 62 A CB -0.671 17.778 19.000 -0.918 0.000 0.832 62 A HN 0.593 nan 8.150 nan 0.000 0.442 63 F N -0.576 119.364 119.950 -0.017 0.000 2.721 63 F HA 0.443 4.971 4.527 0.002 0.000 0.301 63 F C 1.356 177.150 175.800 -0.010 0.000 1.096 63 F CA 0.226 58.217 58.000 -0.016 0.000 1.308 63 F CB -0.217 38.772 39.000 -0.019 0.000 1.086 63 F HN 0.437 nan 8.300 nan 0.000 0.587 64 G N 0.775 109.649 108.800 0.124 0.000 2.722 64 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.686 64 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.686 64 G C 0.387 175.354 174.900 0.110 0.000 1.282 64 G CA -0.261 44.894 45.100 0.091 0.000 0.817 64 G HN 0.121 nan 8.290 nan 0.000 0.605 65 K N 0.172 120.624 120.400 0.086 0.000 2.059 65 K HA -0.116 4.204 4.320 -0.000 0.000 0.212 65 K C 1.814 178.489 176.600 0.125 0.000 1.050 65 K CA 2.612 58.958 56.287 0.099 0.000 0.927 65 K CB -0.162 32.384 32.500 0.076 0.000 0.714 65 K HN 0.521 nan 8.250 nan 0.000 0.447 66 D N -1.571 118.890 120.400 0.102 0.000 2.349 66 D HA 0.068 4.708 4.640 -0.000 0.000 0.224 66 D C 1.192 177.517 176.300 0.043 0.000 1.029 66 D CA 0.736 54.796 54.000 0.100 0.000 0.879 66 D CB 0.303 41.149 40.800 0.077 0.000 0.906 66 D HN 0.421 nan 8.370 nan 0.000 0.528 67 G N -0.185 108.647 108.800 0.054 0.000 2.986 67 G HA2 0.203 4.163 3.960 -0.000 0.000 0.213 67 G HA3 0.203 4.163 3.960 -0.000 0.000 0.213 67 G C 0.207 175.061 174.900 -0.077 0.000 1.156 67 G CA 0.050 45.155 45.100 0.009 0.000 0.763 67 G HN 0.185 nan 8.290 nan 0.000 0.547 68 V N 0.221 120.130 119.914 -0.008 0.000 2.817 68 V HA 0.616 4.736 4.120 -0.000 0.000 0.303 68 V C -1.795 174.420 176.094 0.202 0.000 1.151 68 V CA -1.274 61.033 62.300 0.013 0.000 0.929 68 V CB 1.687 33.581 31.823 0.118 0.000 1.030 68 V HN 0.138 nan 8.190 nan 0.000 0.427 69 W N 6.327 127.661 121.300 0.057 0.000 2.417 69 W HA 0.630 5.291 4.660 0.002 0.000 0.317 69 W C -0.330 176.269 176.519 0.134 0.000 1.121 69 W CA -1.265 56.124 57.345 0.075 0.000 1.208 69 W CB 1.440 30.928 29.460 0.048 0.000 1.253 69 W HN 0.295 nan 8.180 nan 0.000 0.533 70 I N 3.335 124.112 120.570 0.345 0.000 2.339 70 I HA 0.172 4.342 4.170 -0.000 0.000 0.290 70 I C -0.320 175.892 176.117 0.159 0.000 0.994 70 I CA -1.022 60.462 61.300 0.306 0.000 1.191 70 I CB 1.174 39.329 38.000 0.258 0.000 1.343 70 I HN 0.328 nan 8.210 nan 0.000 0.458 71 Q N 4.516 124.374 119.800 0.096 0.000 2.294 71 Q HA 0.602 4.942 4.340 -0.000 0.000 0.264 71 Q C -0.452 175.517 176.000 -0.053 0.000 0.992 71 Q CA -0.339 55.463 55.803 -0.003 0.000 0.747 71 Q CB 1.880 30.604 28.738 -0.024 0.000 1.262 71 Q HN 0.836 nan 8.270 nan 0.000 0.452 72 G N 1.557 110.355 108.800 -0.004 0.000 2.503 72 G HA2 0.405 4.365 3.960 -0.000 0.000 0.257 72 G HA3 0.405 4.365 3.960 -0.000 0.000 0.257 72 G C -0.647 174.256 174.900 0.004 0.000 1.214 72 G CA -0.486 44.638 45.100 0.040 0.000 0.839 72 G HN 0.507 nan 8.290 nan 0.000 0.559 73 V N 2.592 122.520 119.914 0.023 0.000 2.370 73 V HA 0.433 4.553 4.120 -0.000 0.000 0.257 73 V C 1.185 177.362 176.094 0.137 0.000 1.064 73 V CA 0.455 62.757 62.300 0.004 0.000 0.975 73 V CB 0.096 31.853 31.823 -0.109 0.000 1.067 73 V HN 0.928 nan 8.190 nan 0.000 0.485 74 G N 2.932 111.777 108.800 0.075 0.000 3.227 74 G HA2 0.667 4.627 3.960 -0.000 0.000 0.171 74 G HA3 0.667 4.627 3.960 -0.000 0.000 0.171 74 G C 0.771 175.717 174.900 0.077 0.000 1.463 74 G CA 0.263 45.411 45.100 0.080 0.000 1.016 74 G HN 1.196 nan 8.290 nan 0.000 0.594 75 G N 0.045 108.865 108.800 0.035 0.000 2.629 75 G HA2 0.002 3.962 3.960 -0.000 0.000 0.313 75 G HA3 0.002 3.962 3.960 -0.000 0.000 0.313 75 G C 1.647 176.571 174.900 0.040 0.000 1.217 75 G CA 2.187 47.303 45.100 0.026 0.000 0.994 75 G HN 1.764 nan 8.290 nan 0.000 0.549 76 A N -1.120 121.730 122.820 0.050 0.000 2.178 76 A HA 0.242 4.562 4.320 -0.000 0.000 0.218 76 A C 1.241 178.896 177.584 0.118 0.000 1.157 76 A CA 1.857 53.930 52.037 0.060 0.000 0.689 76 A CB -0.257 18.773 19.000 0.048 0.000 0.787 76 A HN 1.440 nan 8.150 nan 0.000 0.465 77 Y N 0.710 121.000 120.300 -0.016 0.000 2.613 77 Y HA 0.442 4.992 4.550 -0.000 0.000 0.354 77 Y C 1.016 176.914 175.900 -0.004 0.000 1.063 77 Y CA -1.013 57.079 58.100 -0.013 0.000 1.384 77 Y CB 0.068 38.515 38.460 -0.021 0.000 1.199 77 Y HN 0.123 nan 8.280 nan 0.000 0.517 78 R N 4.310 124.680 120.500 -0.217 0.000 2.362 78 R HA 0.398 4.738 4.340 -0.000 0.000 0.227 78 R C 0.763 176.816 176.300 -0.411 0.000 0.905 78 R CA 0.627 56.573 56.100 -0.257 0.000 1.067 78 R CB -0.206 30.032 30.300 -0.103 0.000 1.078 78 R HN 0.740 nan 8.270 nan 0.000 0.516 79 A N 0.699 123.037 122.820 -0.804 0.000 2.415 79 A HA -0.200 4.119 4.320 -0.000 0.000 0.292 79 A C -0.026 177.426 177.584 -0.221 0.000 1.452 79 A CA 1.201 52.843 52.037 -0.659 0.000 0.750 79 A CB -2.109 16.440 19.000 -0.751 0.000 1.099 79 A HN 0.256 nan 8.150 nan 0.000 0.391 80 T N 0.601 115.086 114.554 -0.115 0.000 2.909 80 T HA 0.471 4.820 4.350 -0.000 0.000 0.289 80 T C 1.693 176.384 174.700 -0.014 0.000 1.005 80 T CA 0.039 62.108 62.100 -0.050 0.000 1.084 80 T CB 1.078 69.928 68.868 -0.029 0.000 0.975 80 T HN 0.354 nan 8.240 nan 0.000 0.509 81 L N 1.898 123.115 121.223 -0.009 0.000 2.156 81 L HA 0.113 4.453 4.340 -0.000 0.000 0.208 81 L C 2.700 179.572 176.870 0.004 0.000 1.095 81 L CA 0.937 55.777 54.840 0.001 0.000 0.770 81 L CB -0.442 41.617 42.059 0.000 0.000 0.914 81 L HN 0.885 nan 8.230 nan 0.000 0.439 82 G N -1.039 107.762 108.800 0.002 0.000 2.484 82 G HA2 -0.199 3.760 3.960 -0.000 0.000 0.218 82 G HA3 -0.199 3.760 3.960 -0.000 0.000 0.218 82 G C 1.060 175.966 174.900 0.010 0.000 1.130 82 G CA 0.395 45.497 45.100 0.004 0.000 0.784 82 G HN 0.261 nan 8.290 nan 0.000 0.543 83 D N 0.623 121.034 120.400 0.019 0.000 2.312 83 D HA -0.041 4.599 4.640 -0.000 0.000 0.211 83 D C 2.101 178.422 176.300 0.035 0.000 0.964 83 D CA 0.177 54.198 54.000 0.034 0.000 0.877 83 D CB -0.089 40.745 40.800 0.057 0.000 0.924 83 D HN 0.207 nan 8.370 nan 0.000 0.515 84 N N 0.648 119.364 118.700 0.026 0.000 2.289 84 N HA -0.101 4.638 4.740 -0.000 0.000 0.184 84 N C 1.531 177.042 175.510 0.002 0.000 1.016 84 N CA 0.751 53.810 53.050 0.015 0.000 0.872 84 N CB 0.136 38.625 38.487 0.002 0.000 0.973 84 N HN 0.116 nan 8.380 nan 0.000 0.433 85 A N 0.768 123.588 122.820 0.002 0.000 2.208 85 A HA 0.146 4.466 4.320 -0.000 0.000 0.209 85 A C 1.111 178.694 177.584 -0.001 0.000 1.161 85 A CA -0.066 51.968 52.037 -0.004 0.000 0.782 85 A CB -0.112 18.885 19.000 -0.004 0.000 0.816 85 A HN 0.110 nan 8.150 nan 0.000 0.477 86 L N -0.437 120.789 121.223 0.005 0.000 2.467 86 L HA 0.122 4.462 4.340 -0.000 0.000 0.270 86 L C -1.169 175.702 176.870 0.002 0.000 1.205 86 L CA -1.575 53.268 54.840 0.006 0.000 0.828 86 L CB 0.224 42.291 42.059 0.014 0.000 1.101 86 L HN 0.042 nan 8.230 nan 0.000 0.479 87 P HA -0.221 nan 4.420 nan 0.000 0.220 87 P C 0.731 178.028 177.300 -0.004 0.000 1.155 87 P CA 1.810 64.908 63.100 -0.003 0.000 0.880 87 P CB 0.120 31.820 31.700 -0.000 0.000 0.790 88 R N -3.116 117.384 120.500 0.001 0.000 2.472 88 R HA 0.395 4.734 4.340 -0.000 0.000 0.279 88 R C 1.075 177.379 176.300 0.007 0.000 0.953 88 R CA 0.604 56.706 56.100 0.003 0.000 1.088 88 R CB 0.238 30.543 30.300 0.007 0.000 1.197 88 R HN 0.166 nan 8.270 nan 0.000 0.536 89 G N 0.910 109.713 108.800 0.006 0.000 2.141 89 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.231 89 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.231 89 G C 0.118 175.037 174.900 0.031 0.000 0.984 89 G CA 0.511 45.618 45.100 0.011 0.000 0.660 89 G HN 0.378 nan 8.290 nan 0.000 0.525 90 T N -1.061 113.513 114.554 0.033 0.000 2.718 90 T HA 0.643 4.993 4.350 -0.000 0.000 0.306 90 T C 0.325 175.055 174.700 0.049 0.000 1.485 90 T CA 0.926 63.061 62.100 0.058 0.000 0.997 90 T CB 0.957 69.847 68.868 0.037 0.000 1.504 90 T HN 1.429 nan 8.240 nan 0.000 0.497 91 S N 0.659 116.403 115.700 0.073 0.000 2.645 91 S HA 0.415 4.885 4.470 -0.000 0.000 0.266 91 S C 1.367 175.988 174.600 0.036 0.000 1.258 91 S CA 0.193 58.426 58.200 0.054 0.000 0.990 91 S CB 1.046 64.287 63.200 0.068 0.000 0.967 91 S HN 0.721 nan 8.310 nan 0.000 0.556 92 S N 1.142 116.858 115.700 0.027 0.000 2.414 92 S HA 0.045 4.515 4.470 -0.000 0.000 0.227 92 S C 2.193 176.806 174.600 0.020 0.000 1.022 92 S CA 0.507 58.718 58.200 0.018 0.000 0.958 92 S CB -1.098 62.111 63.200 0.014 0.000 0.797 92 S HN 0.949 nan 8.310 nan 0.000 0.493 93 A N 2.570 125.408 122.820 0.031 0.000 1.859 93 A HA -0.030 4.290 4.320 -0.000 0.000 0.217 93 A C 2.490 180.099 177.584 0.041 0.000 1.198 93 A CA 2.082 54.140 52.037 0.036 0.000 0.629 93 A CB -1.527 17.499 19.000 0.043 0.000 0.830 93 A HN 0.604 nan 8.150 nan 0.000 0.446 94 A N -0.278 122.583 122.820 0.068 0.000 1.892 94 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 94 A C 2.149 179.699 177.584 -0.057 0.000 1.188 94 A CA 1.838 53.904 52.037 0.049 0.000 0.631 94 A CB -0.748 18.317 19.000 0.108 0.000 0.822 94 A HN 0.540 nan 8.150 nan 0.000 0.447 95 I N -0.928 119.618 120.570 -0.041 0.000 2.226 95 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 95 I C 2.766 178.873 176.117 -0.016 0.000 1.100 95 I CA 1.524 62.800 61.300 -0.039 0.000 1.374 95 I CB -0.348 37.642 38.000 -0.017 0.000 1.057 95 I HN 0.272 nan 8.210 nan 0.000 0.413 96 R N 0.285 120.784 120.500 -0.003 0.000 2.091 96 R HA -0.228 4.112 4.340 -0.000 0.000 0.238 96 R C 2.232 178.530 176.300 -0.003 0.000 1.136 96 R CA 1.684 57.787 56.100 0.005 0.000 0.959 96 R CB -0.358 29.948 30.300 0.009 0.000 0.856 96 R HN 0.318 nan 8.270 nan 0.000 0.437 97 E N 1.165 121.357 120.200 -0.013 0.000 2.012 97 E HA -0.231 4.119 4.350 -0.000 0.000 0.197 97 E C 1.945 178.503 176.600 -0.070 0.000 1.007 97 E CA 1.668 58.053 56.400 -0.026 0.000 0.816 97 E CB -0.210 29.488 29.700 -0.004 0.000 0.762 97 E HN 0.156 nan 8.360 nan 0.000 0.451 98 M N -0.194 119.335 119.600 -0.117 0.000 2.082 98 M HA -0.198 4.282 4.480 -0.000 0.000 0.258 98 M C 2.113 178.331 176.300 -0.136 0.000 1.069 98 M CA 1.571 56.744 55.300 -0.211 0.000 1.102 98 M CB -0.183 32.273 32.600 -0.240 0.000 1.336 98 M HN 0.257 nan 8.290 nan 0.000 0.404 99 L N -0.462 120.784 121.223 0.039 0.000 2.043 99 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 99 L C 2.535 179.468 176.870 0.105 0.000 1.075 99 L CA 1.501 56.436 54.840 0.158 0.000 0.752 99 L CB -1.286 40.829 42.059 0.093 0.000 0.891 99 L HN 0.542 nan 8.230 nan 0.000 0.432 100 G N -0.441 108.374 108.800 0.026 0.000 2.432 100 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.219 100 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.219 100 G C 1.603 176.503 174.900 -0.000 0.000 1.135 100 G CA 0.464 45.574 45.100 0.016 0.000 0.767 100 G HN 0.254 nan 8.290 nan 0.000 0.550 101 L N -0.925 120.255 121.223 -0.073 0.000 2.131 101 L HA 0.156 4.495 4.340 -0.000 0.000 0.206 101 L C 2.567 179.392 176.870 -0.075 0.000 1.087 101 L CA 0.250 55.020 54.840 -0.118 0.000 0.767 101 L CB -0.327 41.593 42.059 -0.233 0.000 0.917 101 L HN 0.051 nan 8.230 nan 0.000 0.441 102 F N 0.683 120.624 119.950 -0.014 0.000 2.091 102 F HA -0.296 4.229 4.527 -0.002 0.000 0.299 102 F C 2.718 178.522 175.800 0.006 0.000 1.103 102 F CA 1.479 59.474 58.000 -0.009 0.000 1.228 102 F CB -0.832 38.150 39.000 -0.029 0.000 0.984 102 F HN 0.103 nan 8.300 nan 0.000 0.477 103 Q N -0.531 119.388 119.800 0.198 0.000 2.061 103 Q HA -0.276 4.063 4.340 -0.000 0.000 0.204 103 Q C 2.314 178.369 176.000 0.090 0.000 0.984 103 Q CA 1.838 57.710 55.803 0.115 0.000 0.846 103 Q CB -0.423 28.363 28.738 0.080 0.000 0.902 103 Q HN 0.513 nan 8.270 nan 0.000 0.421 104 Q N -0.023 119.822 119.800 0.075 0.000 2.124 104 Q HA -0.176 4.164 4.340 -0.000 0.000 0.202 104 Q C 1.982 178.043 176.000 0.102 0.000 0.977 104 Q CA 1.180 57.023 55.803 0.066 0.000 0.850 104 Q CB -0.098 28.662 28.738 0.036 0.000 0.901 104 Q HN 0.386 nan 8.270 nan 0.000 0.429 105 A N 1.158 124.052 122.820 0.123 0.000 1.883 105 A HA -0.272 4.048 4.320 -0.000 0.000 0.217 105 A C 1.822 179.481 177.584 0.125 0.000 1.186 105 A CA 1.861 53.993 52.037 0.158 0.000 0.624 105 A CB -1.046 18.060 19.000 0.177 0.000 0.822 105 A HN 0.592 nan 8.150 nan 0.000 0.444 106 N N -0.941 117.826 118.700 0.110 0.000 2.149 106 N HA -0.127 4.613 4.740 -0.000 0.000 0.188 106 N C 1.615 177.161 175.510 0.060 0.000 1.019 106 N CA 2.378 55.473 53.050 0.076 0.000 0.857 106 N CB -0.248 38.280 38.487 0.068 0.000 0.997 106 N HN 0.423 nan 8.380 nan 0.000 0.426 107 T N -0.564 114.029 114.554 0.066 0.000 2.852 107 T HA 0.013 4.363 4.350 -0.000 0.000 0.256 107 T C 1.735 176.473 174.700 0.063 0.000 1.038 107 T CA 0.681 62.814 62.100 0.055 0.000 1.141 107 T CB -0.112 68.786 68.868 0.050 0.000 0.869 107 T HN 0.203 nan 8.240 nan 0.000 0.439 108 K N 0.093 120.548 120.400 0.091 0.000 2.057 108 K HA -0.005 4.315 4.320 -0.000 0.000 0.206 108 K C 0.005 176.670 176.600 0.109 0.000 1.050 108 K CA 0.892 57.252 56.287 0.122 0.000 0.935 108 K CB 0.102 32.715 32.500 0.188 0.000 0.715 108 K HN 0.281 nan 8.250 nan 0.000 0.439 109 c N 1.662 120.313 118.600 0.085 0.000 3.328 109 c HA 0.294 4.863 4.570 -0.000 0.000 0.230 109 c C -1.835 172.253 174.090 -0.003 0.000 1.232 109 c CA -1.310 55.026 56.329 0.010 0.000 1.431 109 c CB 1.034 43.498 42.510 -0.076 0.000 1.818 109 c HN 0.356 nan 8.230 nan 0.000 0.484 110 P HA -0.050 nan 4.420 nan 0.000 0.229 110 P C 0.645 177.935 177.300 -0.016 0.000 1.160 110 P CA 1.428 64.529 63.100 0.002 0.000 0.777 110 P CB 0.377 32.081 31.700 0.006 0.000 0.814 111 D N -0.179 120.200 120.400 -0.035 0.000 2.349 111 D HA 0.109 4.749 4.640 -0.000 0.000 0.215 111 D C 0.983 177.240 176.300 -0.071 0.000 1.016 111 D CA 0.143 54.114 54.000 -0.048 0.000 0.870 111 D CB -0.041 40.728 40.800 -0.052 0.000 0.917 111 D HN 0.107 nan 8.370 nan 0.000 0.524 112 A N 0.875 123.645 122.820 -0.084 0.000 2.498 112 A HA 0.252 4.572 4.320 -0.000 0.000 0.239 112 A C 0.576 178.117 177.584 -0.072 0.000 1.068 112 A CA 0.192 52.162 52.037 -0.112 0.000 0.766 112 A CB 0.213 19.139 19.000 -0.122 0.000 1.003 112 A HN -0.031 nan 8.150 nan 0.000 0.497 113 T N 3.180 117.676 114.554 -0.097 0.000 2.856 113 T HA 0.501 4.851 4.350 -0.000 0.000 0.292 113 T C 0.039 174.726 174.700 -0.022 0.000 0.980 113 T CA 0.015 62.078 62.100 -0.062 0.000 1.091 113 T CB 0.275 69.087 68.868 -0.093 0.000 0.936 113 T HN 0.425 nan 8.240 nan 0.000 0.503 114 L N 4.246 125.494 121.223 0.042 0.000 2.334 114 L HA 0.764 5.104 4.340 -0.000 0.000 0.272 114 L C -0.067 176.902 176.870 0.164 0.000 1.020 114 L CA -1.115 53.798 54.840 0.122 0.000 0.812 114 L CB 1.166 43.324 42.059 0.164 0.000 1.264 114 L HN 0.612 nan 8.230 nan 0.000 0.439 115 I N -0.638 120.087 120.570 0.258 0.000 3.095 115 I HA 1.007 5.177 4.170 -0.000 0.000 0.310 115 I C -0.836 175.524 176.117 0.406 0.000 1.196 115 I CA -0.810 60.693 61.300 0.338 0.000 0.985 115 I CB 2.266 40.487 38.000 0.368 0.000 1.250 115 I HN 0.647 nan 8.210 nan 0.000 0.446 116 A N 1.492 124.552 122.820 0.400 0.000 2.610 116 A HA 1.027 5.347 4.320 -0.000 0.000 0.291 116 A C -0.683 177.058 177.584 0.262 0.000 1.086 116 A CA -0.212 51.961 52.037 0.227 0.000 0.677 116 A CB 1.594 20.735 19.000 0.236 0.000 1.278 116 A HN 1.646 nan 8.150 nan 0.000 0.414 117 G N -1.477 107.364 108.800 0.070 0.000 2.411 117 G HA2 0.770 4.730 3.960 -0.000 0.000 0.295 117 G HA3 0.770 4.730 3.960 -0.000 0.000 0.295 117 G C -0.583 174.122 174.900 -0.324 0.000 1.542 117 G CA 0.466 45.638 45.100 0.119 0.000 0.814 117 G HN 2.092 nan 8.290 nan 0.000 0.557 118 G N -1.370 107.283 108.800 -0.244 0.000 2.646 118 G HA2 0.654 4.614 3.960 -0.000 0.000 0.291 118 G HA3 0.654 4.614 3.960 -0.000 0.000 0.291 118 G C -2.324 172.663 174.900 0.145 0.000 1.445 118 G CA -0.644 44.222 45.100 -0.389 0.000 0.814 118 G HN 1.498 nan 8.290 nan 0.000 0.495 119 Y N 1.380 121.707 120.300 0.045 0.000 2.361 119 Y HA 0.624 5.174 4.550 -0.001 0.000 0.337 119 Y C 0.739 176.757 175.900 0.197 0.000 0.965 119 Y CA 0.218 58.450 58.100 0.221 0.000 1.091 119 Y CB 1.762 40.356 38.460 0.222 0.000 1.182 119 Y HN 1.590 nan 8.280 nan 0.000 0.450 120 S N 2.931 118.535 115.700 -0.161 0.000 4.059 120 S HA -0.444 4.026 4.470 -0.000 0.000 0.624 120 S C 1.651 176.256 174.600 0.008 0.000 2.019 120 S CA 2.124 60.255 58.200 -0.114 0.000 4.197 120 S CB -1.553 61.442 63.200 -0.342 0.000 0.215 120 S HN 1.078 nan 8.310 nan 0.000 0.609 121 Q N 0.766 120.576 119.800 0.017 0.000 2.197 121 Q HA -0.163 4.176 4.340 -0.000 0.000 0.211 121 Q C 2.075 178.125 176.000 0.084 0.000 0.993 121 Q CA 2.563 58.417 55.803 0.087 0.000 0.883 121 Q CB -1.170 27.659 28.738 0.152 0.000 0.916 121 Q HN 0.827 nan 8.270 nan 0.000 0.418 122 G N -0.617 108.233 108.800 0.083 0.000 2.484 122 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.218 122 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.218 122 G C 1.340 176.179 174.900 -0.101 0.000 1.130 122 G CA 0.582 45.654 45.100 -0.047 0.000 0.784 122 G HN 0.493 nan 8.290 nan 0.000 0.543 123 A N 1.337 124.159 122.820 0.003 0.000 1.898 123 A HA 0.316 4.636 4.320 -0.000 0.000 0.216 123 A C 2.811 180.448 177.584 0.089 0.000 1.181 123 A CA 2.025 54.075 52.037 0.022 0.000 0.620 123 A CB -0.791 18.308 19.000 0.164 0.000 0.819 123 A HN 0.666 nan 8.150 nan 0.000 0.442 124 A N -0.336 122.578 122.820 0.156 0.000 1.883 124 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 124 A C 2.134 179.733 177.584 0.026 0.000 1.186 124 A CA 1.863 53.982 52.037 0.137 0.000 0.624 124 A CB -0.707 18.341 19.000 0.079 0.000 0.822 124 A HN 0.681 nan 8.150 nan 0.000 0.444 125 L N -0.086 121.093 121.223 -0.072 0.000 1.989 125 L HA -0.135 4.204 4.340 -0.000 0.000 0.211 125 L C 2.726 179.516 176.870 -0.133 0.000 1.071 125 L CA 2.472 57.206 54.840 -0.175 0.000 0.749 125 L CB -1.118 40.684 42.059 -0.428 0.000 0.890 125 L HN 0.370 nan 8.230 nan 0.000 0.431 126 A N -0.638 122.095 122.820 -0.145 0.000 1.908 126 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 126 A C 2.411 179.940 177.584 -0.091 0.000 1.181 126 A CA 2.260 54.233 52.037 -0.106 0.000 0.627 126 A CB -1.225 17.681 19.000 -0.155 0.000 0.818 126 A HN 0.625 nan 8.150 nan 0.000 0.445 127 A N -0.654 122.115 122.820 -0.084 0.000 1.968 127 A HA 0.310 4.630 4.320 -0.000 0.000 0.217 127 A C 2.439 180.016 177.584 -0.012 0.000 1.169 127 A CA 1.697 53.700 52.037 -0.057 0.000 0.638 127 A CB -0.789 18.250 19.000 0.063 0.000 0.812 127 A HN 0.977 nan 8.150 nan 0.000 0.446 128 A N -0.585 122.237 122.820 0.003 0.000 1.897 128 A HA -0.007 4.313 4.320 -0.000 0.000 0.215 128 A C 2.406 179.984 177.584 -0.010 0.000 1.181 128 A CA 1.893 53.931 52.037 0.002 0.000 0.620 128 A CB -0.709 18.291 19.000 0.000 0.000 0.821 128 A HN 0.416 nan 8.150 nan 0.000 0.443 129 S N -0.313 115.383 115.700 -0.007 0.000 2.387 129 S HA -0.003 4.467 4.470 -0.000 0.000 0.226 129 S C 1.752 176.343 174.600 -0.016 0.000 1.026 129 S CA 1.187 59.408 58.200 0.035 0.000 0.972 129 S CB -0.364 62.907 63.200 0.120 0.000 0.814 129 S HN 0.524 nan 8.310 nan 0.000 0.477 130 I N 1.309 121.821 120.570 -0.098 0.000 2.406 130 I HA -0.115 4.055 4.170 -0.000 0.000 0.249 130 I C 2.632 178.652 176.117 -0.162 0.000 1.122 130 I CA 0.944 62.086 61.300 -0.263 0.000 1.431 130 I CB -0.252 37.494 38.000 -0.423 0.000 1.087 130 I HN 0.354 nan 8.210 nan 0.000 0.424 131 E N 1.270 121.421 120.200 -0.082 0.000 2.058 131 E HA -0.291 4.059 4.350 -0.000 0.000 0.194 131 E C 1.453 178.036 176.600 -0.030 0.000 0.997 131 E CA 1.870 58.251 56.400 -0.031 0.000 0.801 131 E CB 0.089 29.786 29.700 -0.004 0.000 0.746 131 E HN 0.394 nan 8.360 nan 0.000 0.450 132 D N 0.270 120.652 120.400 -0.029 0.000 2.234 132 D HA -0.004 4.636 4.640 -0.000 0.000 0.205 132 D C 0.569 176.853 176.300 -0.026 0.000 0.962 132 D CA 0.203 54.193 54.000 -0.017 0.000 0.855 132 D CB -0.114 40.684 40.800 -0.003 0.000 0.951 132 D HN 0.197 nan 8.370 nan 0.000 0.500 133 L N 1.756 122.944 121.223 -0.058 0.000 2.559 133 L HA -0.096 4.244 4.340 -0.000 0.000 0.282 133 L C 0.470 177.306 176.870 -0.057 0.000 1.232 133 L CA -0.168 54.624 54.840 -0.079 0.000 0.885 133 L CB 0.287 42.220 42.059 -0.211 0.000 1.131 133 L HN 0.010 nan 8.230 nan 0.000 0.498 134 D N 1.784 122.163 120.400 -0.035 0.000 2.658 134 D HA -0.128 4.512 4.640 -0.000 0.000 0.230 134 D C 1.355 177.634 176.300 -0.036 0.000 1.118 134 D CA 0.805 54.790 54.000 -0.024 0.000 0.848 134 D CB 0.944 41.738 40.800 -0.011 0.000 1.160 134 D HN 0.566 nan 8.370 nan 0.000 0.497 135 S N 3.130 118.817 115.700 -0.023 0.000 2.400 135 S HA -0.271 4.199 4.470 -0.000 0.000 0.232 135 S C 2.006 176.595 174.600 -0.018 0.000 1.025 135 S CA 0.948 59.137 58.200 -0.018 0.000 0.993 135 S CB -0.498 62.697 63.200 -0.009 0.000 0.808 135 S HN 0.596 nan 8.310 nan 0.000 0.478 136 A N 2.008 124.818 122.820 -0.017 0.000 1.873 136 A HA 0.132 4.452 4.320 -0.000 0.000 0.215 136 A C 2.255 179.828 177.584 -0.018 0.000 1.186 136 A CA 1.445 53.474 52.037 -0.013 0.000 0.616 136 A CB -0.742 18.254 19.000 -0.007 0.000 0.823 136 A HN 0.623 nan 8.150 nan 0.000 0.442 137 I N -1.281 119.272 120.570 -0.028 0.000 2.353 137 I HA -0.177 3.993 4.170 -0.000 0.000 0.248 137 I C 2.671 178.734 176.117 -0.090 0.000 1.119 137 I CA 1.259 62.534 61.300 -0.042 0.000 1.417 137 I CB -0.396 37.582 38.000 -0.037 0.000 1.078 137 I HN 0.330 nan 8.210 nan 0.000 0.421 138 R N 1.305 121.739 120.500 -0.109 0.000 2.091 138 R HA -0.208 4.132 4.340 -0.000 0.000 0.238 138 R C 1.743 178.049 176.300 0.010 0.000 1.136 138 R CA 2.052 58.087 56.100 -0.108 0.000 0.959 138 R CB -0.254 30.003 30.300 -0.071 0.000 0.856 138 R HN 0.287 nan 8.270 nan 0.000 0.437 139 D N 0.553 120.956 120.400 0.005 0.000 2.190 139 D HA -0.169 4.471 4.640 -0.000 0.000 0.200 139 D C 1.490 177.797 176.300 0.013 0.000 0.992 139 D CA 1.401 55.407 54.000 0.009 0.000 0.854 139 D CB -0.044 40.752 40.800 -0.007 0.000 0.936 139 D HN 0.313 nan 8.370 nan 0.000 0.462 140 K N -0.176 120.227 120.400 0.006 0.000 2.432 140 K HA 0.102 4.422 4.320 -0.000 0.000 0.196 140 K C 0.455 177.077 176.600 0.037 0.000 1.038 140 K CA 0.074 56.368 56.287 0.012 0.000 0.986 140 K CB 0.319 32.823 32.500 0.008 0.000 0.782 140 K HN 0.171 nan 8.250 nan 0.000 0.485 141 I N 1.403 122.009 120.570 0.059 0.000 2.406 141 I HA -0.013 4.157 4.170 -0.000 0.000 0.293 141 I C 1.164 177.397 176.117 0.193 0.000 1.101 141 I CA -0.326 61.045 61.300 0.118 0.000 1.334 141 I CB 1.274 39.299 38.000 0.042 0.000 1.421 141 I HN 0.076 nan 8.210 nan 0.000 0.513 142 A N 5.211 128.107 122.820 0.126 0.000 2.016 142 A HA 0.401 4.721 4.320 -0.000 0.000 0.217 142 A C 1.131 178.764 177.584 0.082 0.000 1.162 142 A CA 1.008 53.082 52.037 0.061 0.000 0.662 142 A CB -0.076 18.928 19.000 0.006 0.000 0.812 142 A HN 0.775 nan 8.150 nan 0.000 0.450 143 G N -2.836 106.086 108.800 0.204 0.000 2.673 143 G HA2 0.509 4.469 3.960 -0.000 0.000 0.292 143 G HA3 0.509 4.469 3.960 -0.000 0.000 0.292 143 G C -1.339 173.807 174.900 0.409 0.000 1.450 143 G CA -0.081 45.195 45.100 0.294 0.000 0.837 143 G HN 0.107 nan 8.290 nan 0.000 0.505 144 T N 0.248 115.105 114.554 0.505 0.000 3.109 144 T HA 0.530 4.880 4.350 -0.000 0.000 0.311 144 T C -0.405 174.438 174.700 0.238 0.000 1.011 144 T CA -0.431 61.844 62.100 0.293 0.000 1.026 144 T CB 1.348 70.244 68.868 0.046 0.000 1.047 144 T HN 1.436 nan 8.240 nan 0.000 0.448 145 V N 2.510 122.539 119.914 0.191 0.000 2.398 145 V HA 0.817 4.936 4.120 -0.000 0.000 0.286 145 V C -0.700 175.258 176.094 -0.226 0.000 1.026 145 V CA -0.852 61.450 62.300 0.003 0.000 0.868 145 V CB 1.041 32.972 31.823 0.179 0.000 0.982 145 V HN 0.766 nan 8.190 nan 0.000 0.443 146 L N 5.189 126.166 121.223 -0.409 0.000 2.365 146 L HA 0.698 5.038 4.340 -0.000 0.000 0.273 146 L C -1.026 175.551 176.870 -0.489 0.000 1.000 146 L CA -0.318 54.286 54.840 -0.393 0.000 0.819 146 L CB 2.097 43.895 42.059 -0.436 0.000 1.284 146 L HN 0.602 nan 8.230 nan 0.000 0.418 147 F N -0.177 119.790 119.950 0.029 0.000 2.482 147 F HA 0.544 5.070 4.527 -0.001 0.000 0.331 147 F C 1.034 176.776 175.800 -0.096 0.000 1.115 147 F CA -0.933 56.934 58.000 -0.221 0.000 0.955 147 F CB 1.887 40.711 39.000 -0.293 0.000 1.136 147 F HN 0.650 nan 8.300 nan 0.000 0.452 148 G N 2.059 110.815 108.800 -0.074 0.000 2.369 148 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.286 148 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.286 148 G C -0.661 174.468 174.900 0.381 0.000 0.938 148 G CA -0.290 45.065 45.100 0.426 0.000 1.271 148 G HN 0.711 nan 8.290 nan 0.000 0.488 149 Y N 2.101 122.471 120.300 0.117 0.000 2.637 149 Y HA 0.337 4.888 4.550 0.001 0.000 0.350 149 Y C 1.924 177.855 175.900 0.052 0.000 1.069 149 Y CA -0.185 57.948 58.100 0.055 0.000 1.397 149 Y CB 0.287 38.750 38.460 0.005 0.000 1.163 149 Y HN 0.457 nan 8.280 nan 0.000 0.527 150 T N 1.009 115.596 114.554 0.055 0.000 3.072 150 T HA -0.025 4.325 4.350 -0.000 0.000 0.266 150 T C 0.921 175.469 174.700 -0.254 0.000 1.127 150 T CA 0.872 62.923 62.100 -0.081 0.000 1.107 150 T CB 0.015 68.868 68.868 -0.026 0.000 0.910 150 T HN 0.424 nan 8.240 nan 0.000 0.513 151 K N 0.882 120.929 120.400 -0.587 0.000 2.478 151 K HA 0.316 4.636 4.320 -0.000 0.000 0.205 151 K C 1.256 177.304 176.600 -0.920 0.000 1.033 151 K CA -0.124 55.794 56.287 -0.615 0.000 1.091 151 K CB 0.028 32.302 32.500 -0.377 0.000 0.844 151 K HN 0.304 nan 8.250 nan 0.000 0.507 152 N N 1.561 119.618 118.700 -1.072 0.000 2.091 152 N HA -0.205 4.535 4.740 -0.000 0.000 0.193 152 N C 1.555 176.934 175.510 -0.218 0.000 1.021 152 N CA 1.219 53.944 53.050 -0.542 0.000 0.862 152 N CB 0.050 38.438 38.487 -0.165 0.000 1.018 152 N HN 0.179 nan 8.380 nan 0.000 0.429 153 L N 0.325 121.438 121.223 -0.184 0.000 2.068 153 L HA 0.047 4.387 4.340 -0.000 0.000 0.204 153 L C 1.903 178.717 176.870 -0.094 0.000 1.076 153 L CA 1.546 56.327 54.840 -0.099 0.000 0.753 153 L CB -0.994 41.020 42.059 -0.074 0.000 0.910 153 L HN 0.109 nan 8.230 nan 0.000 0.439 154 Q N 0.251 119.976 119.800 -0.125 0.000 2.135 154 Q HA -0.099 4.241 4.340 -0.000 0.000 0.204 154 Q C 1.087 177.048 176.000 -0.065 0.000 0.981 154 Q CA 1.705 57.454 55.803 -0.090 0.000 0.856 154 Q CB -0.292 28.387 28.738 -0.099 0.000 0.902 154 Q HN 0.489 nan 8.270 nan 0.000 0.425 155 N N 0.034 118.684 118.700 -0.084 0.000 2.273 155 N HA 0.120 4.860 4.740 -0.000 0.000 0.231 155 N C -0.751 174.774 175.510 0.025 0.000 1.134 155 N CA -0.029 53.018 53.050 -0.006 0.000 0.856 155 N CB 0.770 39.294 38.487 0.063 0.000 1.068 155 N HN 0.072 nan 8.380 nan 0.000 0.510 156 R N 0.110 120.606 120.500 -0.008 0.000 3.416 156 R HA -0.193 4.147 4.340 -0.000 0.000 0.263 156 R C 0.724 177.048 176.300 0.040 0.000 1.053 156 R CA 0.806 56.911 56.100 0.009 0.000 0.705 156 R CB -2.314 27.993 30.300 0.011 0.000 1.124 156 R HN 0.511 nan 8.270 nan 0.000 0.444 157 G N -0.645 108.199 108.800 0.074 0.000 2.143 157 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.248 157 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.248 157 G C 0.174 175.164 174.900 0.150 0.000 0.991 157 G CA 0.714 45.886 45.100 0.119 0.000 0.689 157 G HN 0.469 nan 8.290 nan 0.000 0.522 158 R N -1.277 119.343 120.500 0.201 0.000 2.855 158 R HA 0.710 5.050 4.340 -0.000 0.000 0.266 158 R C -0.535 175.886 176.300 0.201 0.000 1.034 158 R CA -1.070 55.120 56.100 0.150 0.000 0.944 158 R CB 1.334 31.690 30.300 0.093 0.000 1.219 158 R HN 0.144 nan 8.270 nan 0.000 0.474 159 I N 2.636 123.288 120.570 0.136 0.000 2.321 159 I HA 0.282 4.451 4.170 -0.000 0.000 0.291 159 I C -2.163 174.026 176.117 0.121 0.000 0.998 159 I CA -2.340 59.027 61.300 0.112 0.000 1.227 159 I CB 1.808 39.822 38.000 0.023 0.000 1.368 159 I HN 0.180 nan 8.210 nan 0.000 0.466 160 P HA 0.051 nan 4.420 nan 0.000 0.264 160 P C -0.199 177.144 177.300 0.071 0.000 1.193 160 P CA 0.381 63.523 63.100 0.070 0.000 0.763 160 P CB 0.252 31.982 31.700 0.050 0.000 0.810 161 N N -0.813 117.927 118.700 0.067 0.000 2.878 161 N HA -0.251 4.488 4.740 -0.000 0.000 0.247 161 N C -0.569 175.015 175.510 0.123 0.000 1.021 161 N CA 1.077 54.166 53.050 0.065 0.000 0.873 161 N CB -1.893 36.619 38.487 0.041 0.000 1.128 161 N HN 0.504 nan 8.380 nan 0.000 0.571 162 Y N 1.080 121.365 120.300 -0.026 0.000 2.409 162 Y HA 0.503 5.052 4.550 -0.001 0.000 0.343 162 Y C -2.307 173.584 175.900 -0.016 0.000 0.973 162 Y CA -2.171 55.910 58.100 -0.031 0.000 1.064 162 Y CB 1.590 40.023 38.460 -0.044 0.000 1.207 162 Y HN -0.187 nan 8.280 nan 0.000 0.452 163 P HA 0.082 nan 4.420 nan 0.000 0.263 163 P C -0.114 177.057 177.300 -0.215 0.000 1.195 163 P CA 0.665 63.590 63.100 -0.291 0.000 0.762 163 P CB 0.978 32.453 31.700 -0.374 0.000 0.799 164 A N 4.208 126.978 122.820 -0.083 0.000 1.986 164 A HA -0.239 4.081 4.320 -0.000 0.000 0.220 164 A C 1.644 179.213 177.584 -0.027 0.000 1.171 164 A CA 2.155 54.171 52.037 -0.035 0.000 0.640 164 A CB -1.163 17.824 19.000 -0.021 0.000 0.811 164 A HN 0.640 nan 8.150 nan 0.000 0.451 165 D N -0.984 119.388 120.400 -0.047 0.000 2.348 165 D HA -0.111 4.528 4.640 -0.000 0.000 0.216 165 D C 1.555 177.894 176.300 0.066 0.000 0.970 165 D CA 0.836 54.840 54.000 0.007 0.000 0.889 165 D CB -0.315 40.472 40.800 -0.021 0.000 0.912 165 D HN 0.525 nan 8.370 nan 0.000 0.524 166 R N -0.785 119.699 120.500 -0.026 0.000 2.397 166 R HA 0.215 4.555 4.340 -0.000 0.000 0.241 166 R C -0.079 176.473 176.300 0.419 0.000 0.914 166 R CA 0.043 56.180 56.100 0.063 0.000 1.071 166 R CB 0.629 30.729 30.300 -0.335 0.000 1.116 166 R HN 0.039 nan 8.270 nan 0.000 0.524 167 T N 1.135 115.854 114.554 0.275 0.000 2.824 167 T HA 0.294 4.644 4.350 -0.000 0.000 0.280 167 T C -0.573 173.990 174.700 -0.228 0.000 0.995 167 T CA -0.423 61.772 62.100 0.158 0.000 1.009 167 T CB 2.192 71.111 68.868 0.086 0.000 0.955 167 T HN -0.071 nan 8.240 nan 0.000 0.452 168 K N 2.814 122.900 120.400 -0.524 0.000 2.545 168 K HA 0.562 4.882 4.320 -0.000 0.000 0.252 168 K C -1.457 174.724 176.600 -0.698 0.000 0.948 168 K CA -0.583 55.175 56.287 -0.882 0.000 0.827 168 K CB 1.241 32.778 32.500 -1.605 0.000 1.128 168 K HN 0.362 nan 8.250 nan 0.000 0.429 169 V N 5.399 124.951 119.914 -0.604 0.000 2.394 169 V HA 0.414 4.534 4.120 -0.000 0.000 0.282 169 V C -0.697 175.064 176.094 -0.555 0.000 1.031 169 V CA -0.620 61.416 62.300 -0.441 0.000 0.881 169 V CB 0.763 32.486 31.823 -0.165 0.000 0.982 169 V HN 0.570 nan 8.190 nan 0.000 0.451 170 F N 3.408 123.196 119.950 -0.271 0.000 2.334 170 F HA 0.466 4.993 4.527 -0.001 0.000 0.367 170 F C 0.339 176.128 175.800 -0.019 0.000 1.115 170 F CA -0.352 57.575 58.000 -0.122 0.000 1.116 170 F CB 1.085 40.005 39.000 -0.134 0.000 1.230 170 F HN 0.359 nan 8.300 nan 0.000 0.484 171 c N 4.500 123.259 118.600 0.266 0.000 2.801 171 c HA 0.287 4.857 4.570 -0.000 0.000 0.296 171 c C 0.145 174.434 174.090 0.331 0.000 1.054 171 c CA -1.350 55.173 56.329 0.322 0.000 1.442 171 c CB -0.081 42.546 42.510 0.195 0.000 1.860 171 c HN 0.750 nan 8.230 nan 0.000 0.459 172 K N 1.665 122.338 120.400 0.455 0.000 2.355 172 K HA 0.212 4.532 4.320 -0.000 0.000 0.270 172 K C 0.552 177.258 176.600 0.177 0.000 1.003 172 K CA 0.259 56.706 56.287 0.267 0.000 0.957 172 K CB 0.577 33.175 32.500 0.163 0.000 0.939 172 K HN 0.552 nan 8.250 nan 0.000 0.482 173 T N 1.219 115.845 114.554 0.120 0.000 2.902 173 T HA 0.115 4.465 4.350 -0.000 0.000 0.301 173 T C 1.201 175.947 174.700 0.077 0.000 1.012 173 T CA 1.002 63.154 62.100 0.086 0.000 1.151 173 T CB 0.500 69.406 68.868 0.063 0.000 0.946 173 T HN 0.861 nan 8.240 nan 0.000 0.542 174 G N 2.889 111.731 108.800 0.070 0.000 2.162 174 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.260 174 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.260 174 G C -0.021 174.927 174.900 0.079 0.000 0.976 174 G CA 0.087 45.223 45.100 0.060 0.000 0.655 174 G HN 0.834 nan 8.290 nan 0.000 0.533 175 D N 0.732 121.206 120.400 0.122 0.000 2.393 175 D HA 0.410 5.050 4.640 -0.000 0.000 0.232 175 D C 1.893 178.266 176.300 0.120 0.000 1.192 175 D CA -0.564 53.540 54.000 0.173 0.000 0.882 175 D CB 0.070 41.068 40.800 0.330 0.000 1.038 175 D HN 0.218 nan 8.370 nan 0.000 0.499 176 L N 3.333 124.590 121.223 0.057 0.000 2.265 176 L HA -0.132 4.208 4.340 -0.000 0.000 0.215 176 L C 2.400 179.267 176.870 -0.005 0.000 1.117 176 L CA 0.602 55.453 54.840 0.018 0.000 0.782 176 L CB -0.509 41.548 42.059 -0.004 0.000 0.914 176 L HN 0.409 nan 8.230 nan 0.000 0.441 177 V N -3.921 115.977 119.914 -0.027 0.000 2.913 177 V HA -0.172 3.948 4.120 -0.000 0.000 0.260 177 V C 2.005 178.092 176.094 -0.011 0.000 1.098 177 V CA 1.312 63.577 62.300 -0.058 0.000 1.121 177 V CB -0.774 30.956 31.823 -0.155 0.000 0.714 177 V HN 0.498 nan 8.190 nan 0.000 0.487 178 c N 1.728 120.357 118.600 0.048 0.000 2.539 178 c HA 0.133 4.703 4.570 -0.000 0.000 0.268 178 c C 2.028 176.116 174.090 -0.004 0.000 1.395 178 c CA 1.000 57.355 56.329 0.042 0.000 1.757 178 c CB -1.449 41.132 42.510 0.118 0.000 1.851 178 c HN 0.810 nan 8.230 nan 0.000 0.545 179 T N -3.114 111.437 114.554 -0.006 0.000 3.331 179 T HA 0.481 4.831 4.350 -0.000 0.000 0.282 179 T C 1.054 175.736 174.700 -0.030 0.000 1.010 179 T CA 0.654 62.746 62.100 -0.014 0.000 0.928 179 T CB 0.130 68.999 68.868 0.003 0.000 1.154 179 T HN 0.640 nan 8.240 nan 0.000 0.516 180 G N 0.575 109.345 108.800 -0.050 0.000 2.141 180 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.242 180 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.242 180 G C 0.077 174.949 174.900 -0.047 0.000 0.982 180 G CA 0.078 45.145 45.100 -0.055 0.000 0.662 180 G HN 0.890 nan 8.290 nan 0.000 0.527 181 S N -1.295 114.377 115.700 -0.046 0.000 2.681 181 S HA 0.791 5.261 4.470 -0.000 0.000 0.299 181 S C 1.081 175.643 174.600 -0.063 0.000 1.113 181 S CA -0.673 57.500 58.200 -0.045 0.000 1.013 181 S CB 1.289 64.467 63.200 -0.036 0.000 1.076 181 S HN 0.424 nan 8.310 nan 0.000 0.534 182 L N 2.199 123.386 121.223 -0.060 0.000 2.906 182 L HA 0.439 4.779 4.340 -0.000 0.000 0.255 182 L C -0.452 176.370 176.870 -0.079 0.000 1.166 182 L CA -0.016 54.780 54.840 -0.074 0.000 0.977 182 L CB 0.201 42.229 42.059 -0.051 0.000 1.313 182 L HN 0.537 nan 8.230 nan 0.000 0.549 183 I N 0.761 121.292 120.570 -0.065 0.000 2.533 183 I HA 0.017 4.187 4.170 -0.000 0.000 0.284 183 I C 0.053 176.124 176.117 -0.078 0.000 1.109 183 I CA -0.065 61.205 61.300 -0.052 0.000 1.412 183 I CB 1.143 39.126 38.000 -0.028 0.000 1.396 183 I HN -0.232 nan 8.210 nan 0.000 0.543 184 V N 7.298 127.175 119.914 -0.061 0.000 2.385 184 V HA 0.495 4.615 4.120 -0.000 0.000 0.269 184 V C 0.606 176.713 176.094 0.023 0.000 1.043 184 V CA -0.253 62.020 62.300 -0.046 0.000 0.906 184 V CB 0.761 32.593 31.823 0.016 0.000 0.995 184 V HN 0.860 nan 8.190 nan 0.000 0.467 185 A N 4.216 127.065 122.820 0.048 0.000 2.322 185 A HA 0.850 5.170 4.320 -0.000 0.000 0.327 185 A C 1.348 178.987 177.584 0.092 0.000 1.134 185 A CA 0.038 52.110 52.037 0.059 0.000 0.831 185 A CB 1.277 20.304 19.000 0.044 0.000 1.288 185 A HN 1.077 nan 8.150 nan 0.000 0.472 186 A N 0.796 123.652 122.820 0.059 0.000 1.915 186 A HA -0.111 4.209 4.320 -0.000 0.000 0.220 186 A C -0.334 177.264 177.584 0.023 0.000 1.198 186 A CA 2.532 54.594 52.037 0.042 0.000 0.647 186 A CB -1.969 17.043 19.000 0.019 0.000 0.825 186 A HN 0.607 nan 8.150 nan 0.000 0.456 187 P HA -0.165 nan 4.420 nan 0.000 0.220 187 P C 1.108 178.348 177.300 -0.100 0.000 1.144 187 P CA 1.624 64.702 63.100 -0.036 0.000 0.800 187 P CB -0.186 31.526 31.700 0.021 0.000 0.772 188 H N -0.856 118.197 119.070 -0.029 0.000 2.524 188 H HA 0.076 4.632 4.556 -0.000 0.000 0.282 188 H C 1.301 176.701 175.328 0.120 0.000 1.016 188 H CA 0.942 57.057 56.048 0.111 0.000 1.270 188 H CB -0.576 29.306 29.762 0.200 0.000 1.394 188 H HN 0.072 nan 8.280 nan 0.000 0.568 189 L N -0.735 120.481 121.223 -0.012 0.000 2.700 189 L HA 0.342 4.682 4.340 -0.000 0.000 0.234 189 L C 1.233 178.005 176.870 -0.163 0.000 1.156 189 L CA 0.417 55.236 54.840 -0.034 0.000 0.946 189 L CB 0.465 42.543 42.059 0.031 0.000 1.216 189 L HN 0.226 nan 8.230 nan 0.000 0.493 190 A N -1.729 120.894 122.820 -0.327 0.000 2.594 190 A HA 0.223 4.543 4.320 -0.000 0.000 0.287 190 A C 0.694 178.076 177.584 -0.336 0.000 1.227 190 A CA -0.243 51.621 52.037 -0.289 0.000 0.952 190 A CB -0.175 18.687 19.000 -0.231 0.000 1.161 190 A HN 0.272 nan 8.150 nan 0.000 0.524 191 Y N -0.228 119.996 120.300 -0.128 0.000 2.529 191 Y HA 0.116 4.666 4.550 0.000 0.000 0.290 191 Y C 2.290 178.023 175.900 -0.278 0.000 1.177 191 Y CA 0.015 58.015 58.100 -0.168 0.000 1.305 191 Y CB -0.720 37.626 38.460 -0.191 0.000 1.047 191 Y HN 0.372 nan 8.280 nan 0.000 0.522 192 G N 1.998 110.704 108.800 -0.156 0.000 2.764 192 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.219 192 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.219 192 G C -0.411 174.412 174.900 -0.128 0.000 1.259 192 G CA 1.272 46.273 45.100 -0.166 0.000 0.793 192 G HN 0.261 nan 8.290 nan 0.000 0.633 193 P HA -0.041 nan 4.420 nan 0.000 0.217 193 P C 1.245 178.516 177.300 -0.048 0.000 1.148 193 P CA 1.496 64.567 63.100 -0.049 0.000 0.828 193 P CB -0.046 31.643 31.700 -0.019 0.000 0.783 194 D N -0.489 119.880 120.400 -0.052 0.000 2.104 194 D HA -0.130 4.510 4.640 -0.000 0.000 0.194 194 D C 1.970 178.173 176.300 -0.161 0.000 0.994 194 D CA 1.681 55.593 54.000 -0.146 0.000 0.830 194 D CB -0.762 39.892 40.800 -0.244 0.000 0.959 194 D HN 0.081 nan 8.370 nan 0.000 0.452 195 A N 0.562 123.267 122.820 -0.192 0.000 2.121 195 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 195 A C 2.051 179.568 177.584 -0.112 0.000 1.154 195 A CA 0.846 52.764 52.037 -0.199 0.000 0.679 195 A CB -0.224 18.507 19.000 -0.449 0.000 0.795 195 A HN 0.127 nan 8.150 nan 0.000 0.458 196 R N -1.481 118.961 120.500 -0.096 0.000 2.223 196 R HA 0.120 4.460 4.340 -0.000 0.000 0.198 196 R C 1.699 177.980 176.300 -0.032 0.000 0.984 196 R CA 0.737 56.797 56.100 -0.066 0.000 1.018 196 R CB 0.166 30.427 30.300 -0.066 0.000 0.945 196 R HN 0.490 nan 8.270 nan 0.000 0.479 197 G N 0.823 109.617 108.800 -0.011 0.000 2.449 197 G HA2 0.059 4.019 3.960 -0.000 0.000 0.192 197 G HA3 0.059 4.019 3.960 -0.000 0.000 0.192 197 G C -1.650 173.294 174.900 0.073 0.000 1.776 197 G CA -0.210 44.905 45.100 0.024 0.000 0.699 197 G HN -0.100 nan 8.290 nan 0.000 0.745 198 P HA -0.172 nan 4.420 nan 0.000 0.214 198 P C 2.256 179.750 177.300 0.323 0.000 1.172 198 P CA 2.847 66.090 63.100 0.239 0.000 0.925 198 P CB -0.198 31.709 31.700 0.345 0.000 0.793 199 A N 0.024 122.982 122.820 0.229 0.000 1.852 199 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 199 A C 0.034 177.802 177.584 0.306 0.000 1.215 199 A CA 3.238 55.463 52.037 0.315 0.000 0.641 199 A CB -2.493 16.651 19.000 0.240 0.000 0.838 199 A HN 0.248 nan 8.150 nan 0.000 0.450 200 P HA -0.139 nan 4.420 nan 0.000 0.218 200 P C 1.043 178.407 177.300 0.107 0.000 1.149 200 P CA 1.533 64.686 63.100 0.088 0.000 0.817 200 P CB -0.188 31.507 31.700 -0.008 0.000 0.785 201 E N -1.041 119.234 120.200 0.125 0.000 2.085 201 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 201 E C 1.893 178.590 176.600 0.162 0.000 0.994 201 E CA 0.855 57.320 56.400 0.109 0.000 0.801 201 E CB -0.605 29.163 29.700 0.113 0.000 0.743 201 E HN 0.188 nan 8.360 nan 0.000 0.453 202 F N 1.353 121.366 119.950 0.105 0.000 2.102 202 F HA -0.186 4.342 4.527 0.001 0.000 0.298 202 F C 1.876 177.739 175.800 0.105 0.000 1.105 202 F CA 1.306 59.367 58.000 0.102 0.000 1.239 202 F CB -0.175 38.901 39.000 0.128 0.000 0.991 202 F HN -0.081 nan 8.300 nan 0.000 0.474 203 L N 0.024 121.357 121.223 0.184 0.000 2.012 203 L HA -0.267 4.073 4.340 -0.000 0.000 0.210 203 L C 2.515 179.425 176.870 0.067 0.000 1.073 203 L CA 1.709 56.606 54.840 0.095 0.000 0.748 203 L CB -0.831 41.332 42.059 0.173 0.000 0.891 203 L HN 0.215 nan 8.230 nan 0.000 0.431 204 I N -0.328 120.297 120.570 0.092 0.000 2.226 204 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 204 I C 2.484 178.634 176.117 0.055 0.000 1.100 204 I CA 1.289 62.654 61.300 0.108 0.000 1.374 204 I CB -0.276 37.676 38.000 -0.080 0.000 1.057 204 I HN 0.263 nan 8.210 nan 0.000 0.413 205 E N 0.706 120.890 120.200 -0.028 0.000 2.038 205 E HA -0.243 4.107 4.350 -0.000 0.000 0.195 205 E C 2.193 178.735 176.600 -0.098 0.000 1.000 205 E CA 1.145 57.507 56.400 -0.063 0.000 0.803 205 E CB -0.001 29.646 29.700 -0.088 0.000 0.750 205 E HN 0.274 nan 8.360 nan 0.000 0.448 206 K N 0.464 120.742 120.400 -0.204 0.000 2.026 206 K HA -0.116 4.204 4.320 -0.000 0.000 0.208 206 K C 2.255 178.808 176.600 -0.078 0.000 1.048 206 K CA 0.808 56.968 56.287 -0.213 0.000 0.929 206 K CB -0.695 31.589 32.500 -0.360 0.000 0.713 206 K HN 0.074 nan 8.250 nan 0.000 0.439 207 V N 1.448 121.360 119.914 -0.004 0.000 2.343 207 V HA -0.239 3.881 4.120 -0.000 0.000 0.247 207 V C 2.446 178.568 176.094 0.046 0.000 1.051 207 V CA 1.753 64.070 62.300 0.028 0.000 1.036 207 V CB -0.443 31.420 31.823 0.067 0.000 0.654 207 V HN 0.305 nan 8.190 nan 0.000 0.451 208 R N -0.104 120.450 120.500 0.089 0.000 2.115 208 R HA -0.004 4.336 4.340 -0.000 0.000 0.226 208 R C 2.438 178.749 176.300 0.020 0.000 1.100 208 R CA 1.211 57.356 56.100 0.076 0.000 0.980 208 R CB -0.514 29.832 30.300 0.076 0.000 0.875 208 R HN 0.535 nan 8.270 nan 0.000 0.445 209 A N 0.773 123.589 122.820 -0.008 0.000 1.877 209 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 209 A C 2.328 179.898 177.584 -0.023 0.000 1.186 209 A CA 1.394 53.417 52.037 -0.023 0.000 0.620 209 A CB -0.596 18.377 19.000 -0.044 0.000 0.822 209 A HN 0.096 nan 8.150 nan 0.000 0.443 210 V N -0.051 119.847 119.914 -0.028 0.000 2.261 210 V HA -0.250 3.869 4.120 -0.000 0.000 0.246 210 V C 2.609 178.690 176.094 -0.023 0.000 1.047 210 V CA 2.312 64.594 62.300 -0.029 0.000 1.015 210 V CB -0.752 31.051 31.823 -0.033 0.000 0.642 210 V HN 0.522 nan 8.190 nan 0.000 0.446 211 R N -0.301 120.188 120.500 -0.018 0.000 2.236 211 R HA 0.261 4.601 4.340 -0.000 0.000 0.208 211 R C 1.083 177.378 176.300 -0.008 0.000 1.036 211 R CA 0.650 56.738 56.100 -0.019 0.000 1.001 211 R CB -0.113 30.172 30.300 -0.025 0.000 0.896 211 R HN 0.631 nan 8.270 nan 0.000 0.464 212 G N 0.000 108.799 108.800 -0.002 0.000 5.446 212 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 212 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 212 G CA 0.000 45.101 45.100 0.001 0.000 0.502 212 G HN 0.000 nan 8.290 nan 0.000 0.925