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 2be7_1_C DATA FIRST_RESID 2 DATA SEQUENCE ANPLFRKHIV SINDISRNEL ELIVKTAAKL KEQPQPELLK NKVIASCFFE DATA SEQUENCE ASTRTRLSFE TAIQRLGGSV IGFDNAGNTS LAKKGETLAD SISVISSYAD DATA SEQUENCE AFVMRHPQEG AARLASEFSN VPVINGGDGS NQHPTQTLLD LFSIYETQGR DATA SEQUENCE LDNLNIAFVG DLKYGRTVHS LAQALAKFDG CKFHFIAPDA LAMPEYICDE DATA SEQUENCE LDEQNISYAT YASIEEVVPE IDVLYMTRVQ KERFDETEYQ HMKAGFILSA DATA SEQUENCE SSLVHAKPNL KVLHPLPRVD EIATDVDKTP YAYYFQQAEN GVYAREALLA DATA SEQUENCE LVLNETIGE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.569 177.584 -0.026 0.000 1.274 2 A CA 0.000 51.968 52.037 -0.114 0.000 0.836 2 A CB 0.000 18.908 19.000 -0.153 0.000 0.831 3 N N 2.676 121.369 118.700 -0.012 0.000 2.482 3 N HA 0.450 5.190 4.740 -0.000 0.000 0.260 3 N C -1.301 174.259 175.510 0.084 0.000 1.236 3 N CA -0.762 52.309 53.050 0.035 0.000 0.938 3 N CB 0.639 39.149 38.487 0.037 0.000 1.128 3 N HN 0.251 nan 8.380 nan 0.000 0.448 4 P HA -0.115 nan 4.420 nan 0.000 0.222 4 P C 0.736 178.083 177.300 0.078 0.000 1.147 4 P CA 1.119 64.258 63.100 0.065 0.000 0.790 4 P CB 0.149 31.873 31.700 0.040 0.000 0.780 5 L N -2.103 119.174 121.223 0.090 0.000 2.558 5 L HA 0.175 4.515 4.340 -0.000 0.000 0.225 5 L C 1.291 178.222 176.870 0.102 0.000 1.128 5 L CA -0.455 54.431 54.840 0.078 0.000 0.868 5 L CB -0.606 41.496 42.059 0.072 0.000 1.006 5 L HN -0.111 nan 8.230 nan 0.000 0.454 6 F N 2.411 122.356 119.950 -0.008 0.000 2.602 6 F HA -0.027 4.500 4.527 -0.000 0.000 0.385 6 F C 1.078 176.860 175.800 -0.031 0.000 1.063 6 F CA -0.004 57.989 58.000 -0.012 0.000 1.233 6 F CB 0.152 39.147 39.000 -0.008 0.000 1.067 6 F HN 0.095 nan 8.300 nan 0.000 0.564 7 R N 1.727 121.814 120.500 -0.688 0.000 3.875 7 R HA -0.199 4.141 4.340 -0.000 0.000 0.321 7 R C -0.609 175.453 176.300 -0.397 0.000 1.196 7 R CA 0.577 56.284 56.100 -0.655 0.000 0.868 7 R CB -1.612 28.155 30.300 -0.888 0.000 1.333 7 R HN 0.490 nan 8.270 nan 0.000 0.522 8 K N 0.836 121.087 120.400 -0.249 0.000 2.098 8 K HA 0.338 4.658 4.320 -0.000 0.000 0.258 8 K C 0.200 176.681 176.600 -0.197 0.000 0.973 8 K CA -0.482 55.683 56.287 -0.204 0.000 0.898 8 K CB 0.598 33.062 32.500 -0.061 0.000 1.057 8 K HN 0.200 nan 8.250 nan 0.000 0.447 9 H N 0.871 119.938 119.070 -0.007 0.000 2.582 9 H HA 0.260 4.816 4.556 -0.000 0.000 0.345 9 H C -0.075 175.271 175.328 0.031 0.000 1.104 9 H CA -0.353 55.704 56.048 0.014 0.000 1.390 9 H CB 0.802 30.570 29.762 0.010 0.000 1.461 9 H HN 0.163 nan 8.280 nan 0.000 0.551 10 I N 4.762 125.441 120.570 0.182 0.000 2.460 10 I HA 0.038 4.208 4.170 -0.000 0.000 0.277 10 I C 0.319 176.510 176.117 0.123 0.000 1.057 10 I CA -0.029 61.351 61.300 0.134 0.000 1.179 10 I CB 0.745 38.824 38.000 0.131 0.000 1.329 10 I HN 0.538 nan 8.210 nan 0.000 0.478 11 V N 3.117 123.092 119.914 0.103 0.000 3.151 11 V HA 0.203 4.323 4.120 -0.000 0.000 0.241 11 V C 0.822 176.962 176.094 0.077 0.000 1.173 11 V CA 0.480 62.825 62.300 0.075 0.000 1.154 11 V CB 0.827 32.678 31.823 0.046 0.000 0.898 11 V HN 0.680 nan 8.190 nan 0.000 0.473 12 S N -0.623 115.124 115.700 0.078 0.000 2.572 12 S HA 0.446 4.916 4.470 -0.000 0.000 0.274 12 S C 0.461 175.109 174.600 0.079 0.000 1.150 12 S CA -0.538 57.708 58.200 0.075 0.000 0.944 12 S CB 1.432 64.666 63.200 0.057 0.000 1.071 12 S HN 0.056 nan 8.310 nan 0.000 0.479 13 I N 4.561 125.184 120.570 0.087 0.000 2.399 13 I HA -0.180 3.990 4.170 -0.000 0.000 0.254 13 I C 1.768 177.932 176.117 0.077 0.000 1.146 13 I CA 1.644 62.997 61.300 0.087 0.000 1.412 13 I CB -1.251 36.805 38.000 0.093 0.000 1.076 13 I HN 0.725 nan 8.210 nan 0.000 0.432 14 N N 0.360 119.102 118.700 0.070 0.000 2.396 14 N HA -0.135 4.605 4.740 -0.000 0.000 0.180 14 N C 0.672 176.210 175.510 0.047 0.000 1.028 14 N CA 0.715 53.800 53.050 0.059 0.000 0.893 14 N CB 0.040 38.559 38.487 0.053 0.000 0.967 14 N HN 0.359 nan 8.380 nan 0.000 0.440 15 D N 0.630 121.060 120.400 0.049 0.000 2.339 15 D HA 0.132 4.772 4.640 -0.000 0.000 0.217 15 D C 0.159 176.486 176.300 0.044 0.000 1.050 15 D CA 0.339 54.364 54.000 0.043 0.000 0.856 15 D CB 0.540 41.368 40.800 0.046 0.000 0.922 15 D HN 0.286 nan 8.370 nan 0.000 0.518 16 I N 1.447 122.048 120.570 0.050 0.000 2.321 16 I HA 0.072 4.242 4.170 -0.000 0.000 0.291 16 I C 0.843 176.980 176.117 0.032 0.000 0.998 16 I CA -0.597 60.732 61.300 0.048 0.000 1.227 16 I CB 1.460 39.499 38.000 0.065 0.000 1.368 16 I HN -0.189 nan 8.210 nan 0.000 0.466 17 S N 6.268 121.974 115.700 0.011 0.000 2.645 17 S HA 0.297 4.766 4.470 -0.000 0.000 0.266 17 S C 1.267 175.831 174.600 -0.060 0.000 1.258 17 S CA -0.568 57.617 58.200 -0.024 0.000 0.990 17 S CB 1.549 64.733 63.200 -0.028 0.000 0.967 17 S HN 0.755 nan 8.310 nan 0.000 0.556 18 R N 1.207 121.613 120.500 -0.157 0.000 2.094 18 R HA -0.210 4.130 4.340 -0.000 0.000 0.239 18 R C 1.755 177.943 176.300 -0.187 0.000 1.137 18 R CA 2.364 58.256 56.100 -0.347 0.000 0.943 18 R CB -1.123 28.863 30.300 -0.523 0.000 0.850 18 R HN 0.849 nan 8.270 nan 0.000 0.433 19 N N 0.167 118.802 118.700 -0.109 0.000 2.069 19 N HA -0.175 4.565 4.740 -0.000 0.000 0.191 19 N C 1.657 177.164 175.510 -0.005 0.000 1.031 19 N CA 1.979 55.005 53.050 -0.040 0.000 0.852 19 N CB -0.045 38.426 38.487 -0.027 0.000 1.018 19 N HN 0.395 nan 8.380 nan 0.000 0.423 20 E N 0.265 120.464 120.200 -0.001 0.000 2.077 20 E HA -0.136 4.213 4.350 -0.000 0.000 0.193 20 E C 1.912 178.535 176.600 0.038 0.000 0.989 20 E CA 0.744 57.157 56.400 0.021 0.000 0.800 20 E CB -0.115 29.600 29.700 0.026 0.000 0.746 20 E HN 0.345 nan 8.360 nan 0.000 0.452 21 L N 0.982 122.241 121.223 0.060 0.000 2.079 21 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 21 L C 2.356 179.296 176.870 0.116 0.000 1.081 21 L CA 1.231 56.144 54.840 0.122 0.000 0.752 21 L CB -0.357 41.839 42.059 0.227 0.000 0.896 21 L HN 0.158 nan 8.230 nan 0.000 0.433 22 E N -0.064 120.205 120.200 0.114 0.000 2.072 22 E HA -0.234 4.115 4.350 -0.000 0.000 0.190 22 E C 2.138 178.715 176.600 -0.040 0.000 0.982 22 E CA 1.014 57.442 56.400 0.047 0.000 0.803 22 E CB -0.134 29.620 29.700 0.090 0.000 0.755 22 E HN 0.300 nan 8.360 nan 0.000 0.453 23 L N 1.208 122.427 121.223 -0.006 0.000 2.046 23 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 23 L C 2.037 178.888 176.870 -0.031 0.000 1.077 23 L CA 1.526 56.359 54.840 -0.012 0.000 0.747 23 L CB -0.212 41.852 42.059 0.007 0.000 0.896 23 L HN 0.063 nan 8.230 nan 0.000 0.432 24 I N -0.748 119.809 120.570 -0.022 0.000 2.179 24 I HA -0.251 3.919 4.170 -0.000 0.000 0.242 24 I C 2.457 178.508 176.117 -0.110 0.000 1.088 24 I CA 1.581 62.858 61.300 -0.038 0.000 1.357 24 I CB -0.524 37.477 38.000 0.001 0.000 1.051 24 I HN 0.343 nan 8.210 nan 0.000 0.409 25 V N -1.382 118.461 119.914 -0.118 0.000 2.515 25 V HA -0.214 3.906 4.120 -0.000 0.000 0.250 25 V C 2.250 178.230 176.094 -0.189 0.000 1.058 25 V CA 1.473 63.677 62.300 -0.161 0.000 1.064 25 V CB -0.935 30.777 31.823 -0.185 0.000 0.675 25 V HN 0.346 nan 8.190 nan 0.000 0.461 26 K N 0.724 121.009 120.400 -0.192 0.000 2.001 26 K HA -0.067 4.252 4.320 -0.000 0.000 0.208 26 K C 2.352 178.944 176.600 -0.013 0.000 1.048 26 K CA 1.951 58.213 56.287 -0.042 0.000 0.932 26 K CB -0.633 31.851 32.500 -0.026 0.000 0.715 26 K HN 0.550 nan 8.250 nan 0.000 0.437 27 T N 1.331 115.853 114.554 -0.054 0.000 2.720 27 T HA -0.195 4.155 4.350 -0.000 0.000 0.268 27 T C 2.012 176.647 174.700 -0.109 0.000 1.037 27 T CA 1.502 63.571 62.100 -0.052 0.000 1.144 27 T CB -0.342 68.502 68.868 -0.039 0.000 0.864 27 T HN 0.328 nan 8.240 nan 0.000 0.444 28 A N 1.263 123.930 122.820 -0.254 0.000 1.972 28 A HA 0.157 4.477 4.320 -0.000 0.000 0.219 28 A C 2.597 179.921 177.584 -0.433 0.000 1.169 28 A CA 1.784 53.520 52.037 -0.502 0.000 0.635 28 A CB -0.944 17.415 19.000 -1.069 0.000 0.810 28 A HN 0.533 nan 8.150 nan 0.000 0.446 29 A N 0.934 123.668 122.820 -0.144 0.000 1.872 29 A HA -0.104 4.216 4.320 -0.000 0.000 0.214 29 A C 2.062 179.695 177.584 0.082 0.000 1.187 29 A CA 1.763 53.920 52.037 0.200 0.000 0.614 29 A CB -0.465 18.784 19.000 0.415 0.000 0.826 29 A HN 0.667 nan 8.150 nan 0.000 0.442 30 K N 0.263 120.690 120.400 0.044 0.000 2.002 30 K HA -0.035 4.284 4.320 -0.000 0.000 0.209 30 K C 1.702 178.304 176.600 0.003 0.000 1.048 30 K CA 1.708 58.010 56.287 0.026 0.000 0.930 30 K CB -0.769 31.746 32.500 0.026 0.000 0.714 30 K HN 0.369 nan 8.250 nan 0.000 0.438 31 L N 1.254 122.474 121.223 -0.005 0.000 2.127 31 L HA -0.139 4.201 4.340 -0.000 0.000 0.211 31 L C 2.882 179.743 176.870 -0.015 0.000 1.089 31 L CA 1.484 56.333 54.840 0.014 0.000 0.757 31 L CB -0.498 41.586 42.059 0.041 0.000 0.899 31 L HN 0.334 nan 8.230 nan 0.000 0.434 32 K N 0.426 120.750 120.400 -0.127 0.000 2.062 32 K HA -0.166 4.154 4.320 -0.000 0.000 0.205 32 K C 2.186 178.642 176.600 -0.240 0.000 1.051 32 K CA 1.704 57.721 56.287 -0.449 0.000 0.941 32 K CB 0.096 32.249 32.500 -0.579 0.000 0.719 32 K HN 0.312 nan 8.250 nan 0.000 0.440 33 E N -0.080 120.060 120.200 -0.099 0.000 2.127 33 E HA -0.006 4.344 4.350 -0.000 0.000 0.191 33 E C 0.447 177.032 176.600 -0.024 0.000 0.964 33 E CA 0.317 56.687 56.400 -0.050 0.000 0.832 33 E CB 0.159 29.854 29.700 -0.009 0.000 0.790 33 E HN 0.206 nan 8.360 nan 0.000 0.465 34 Q N 1.062 120.856 119.800 -0.009 0.000 2.700 34 Q HA 0.361 4.701 4.340 -0.000 0.000 0.249 34 Q C -2.632 173.373 176.000 0.009 0.000 1.033 34 Q CA -1.770 54.035 55.803 0.003 0.000 0.804 34 Q CB 1.084 29.827 28.738 0.009 0.000 1.164 34 Q HN 0.476 nan 8.270 nan 0.000 0.500 35 P HA 0.082 nan 4.420 nan 0.000 0.269 35 P C -0.355 176.964 177.300 0.032 0.000 1.217 35 P CA 0.050 63.169 63.100 0.031 0.000 0.783 35 P CB 0.560 32.287 31.700 0.044 0.000 0.898 36 Q N 1.730 121.554 119.800 0.039 0.000 3.244 36 Q HA 0.180 4.519 4.340 -0.000 0.000 0.249 36 Q C -1.895 174.129 176.000 0.040 0.000 0.951 36 Q CA -1.296 54.527 55.803 0.035 0.000 0.740 36 Q CB 1.413 30.169 28.738 0.031 0.000 1.334 36 Q HN 0.386 nan 8.270 nan 0.000 0.448 37 P HA -0.065 nan 4.420 nan 0.000 0.242 37 P C -0.010 177.312 177.300 0.037 0.000 1.197 37 P CA 0.744 63.868 63.100 0.041 0.000 0.765 37 P CB 0.440 32.162 31.700 0.037 0.000 0.936 38 E N -1.088 119.132 120.200 0.034 0.000 2.583 38 E HA 0.095 4.445 4.350 -0.000 0.000 0.213 38 E C 1.197 177.818 176.600 0.035 0.000 0.989 38 E CA -0.355 56.064 56.400 0.032 0.000 0.991 38 E CB -0.022 29.694 29.700 0.026 0.000 1.040 38 E HN 0.001 nan 8.360 nan 0.000 0.481 39 L N 0.430 121.676 121.223 0.039 0.000 2.265 39 L HA -0.049 4.291 4.340 -0.000 0.000 0.215 39 L C 1.092 177.992 176.870 0.050 0.000 1.117 39 L CA 1.677 56.542 54.840 0.042 0.000 0.782 39 L CB 0.112 42.198 42.059 0.044 0.000 0.914 39 L HN 0.179 nan 8.230 nan 0.000 0.441 40 L N -0.705 120.549 121.223 0.051 0.000 3.218 40 L HA 0.188 4.527 4.340 -0.000 0.000 0.279 40 L C 0.473 177.372 176.870 0.048 0.000 1.287 40 L CA -0.311 54.563 54.840 0.056 0.000 1.024 40 L CB 0.035 42.131 42.059 0.062 0.000 1.409 40 L HN -0.001 nan 8.230 nan 0.000 0.580 41 K N 1.494 121.919 120.400 0.042 0.000 2.524 41 K HA -0.064 4.256 4.320 -0.000 0.000 0.279 41 K C 0.401 177.024 176.600 0.038 0.000 0.993 41 K CA 0.318 56.626 56.287 0.036 0.000 1.030 41 K CB 0.332 32.851 32.500 0.031 0.000 0.891 41 K HN 0.261 nan 8.250 nan 0.000 0.488 42 N N 1.176 119.897 118.700 0.035 0.000 2.708 42 N HA -0.187 4.553 4.740 -0.000 0.000 0.251 42 N C -1.241 174.294 175.510 0.042 0.000 1.123 42 N CA 1.137 54.208 53.050 0.035 0.000 0.739 42 N CB -0.801 37.705 38.487 0.032 0.000 1.113 42 N HN 0.430 nan 8.380 nan 0.000 0.561 43 K N 0.121 120.549 120.400 0.047 0.000 2.138 43 K HA 0.613 4.933 4.320 -0.000 0.000 0.263 43 K C -0.331 176.301 176.600 0.053 0.000 0.965 43 K CA -0.579 55.740 56.287 0.054 0.000 0.868 43 K CB 1.866 34.402 32.500 0.060 0.000 1.083 43 K HN -0.076 nan 8.250 nan 0.000 0.443 44 V N 5.074 125.024 119.914 0.060 0.000 2.409 44 V HA 0.431 4.551 4.120 -0.000 0.000 0.291 44 V C -0.676 175.461 176.094 0.071 0.000 1.020 44 V CA -0.842 61.495 62.300 0.062 0.000 0.848 44 V CB 1.301 33.164 31.823 0.066 0.000 0.990 44 V HN 0.554 nan 8.190 nan 0.000 0.430 45 I N 4.345 124.950 120.570 0.059 0.000 2.362 45 I HA 0.546 4.716 4.170 -0.000 0.000 0.289 45 I C 0.568 176.699 176.117 0.023 0.000 0.994 45 I CA -0.621 60.707 61.300 0.047 0.000 1.158 45 I CB 1.567 39.590 38.000 0.039 0.000 1.315 45 I HN 0.643 nan 8.210 nan 0.000 0.451 46 A N 4.622 127.459 122.820 0.028 0.000 2.354 46 A HA 0.420 4.740 4.320 -0.000 0.000 0.281 46 A C 0.331 177.776 177.584 -0.232 0.000 1.174 46 A CA -0.198 51.826 52.037 -0.021 0.000 0.828 46 A CB 0.319 19.419 19.000 0.166 0.000 1.099 46 A HN 0.664 nan 8.150 nan 0.000 0.516 47 S N 2.243 117.800 115.700 -0.238 0.000 2.528 47 S HA 0.412 4.882 4.470 -0.000 0.000 0.303 47 S C -0.787 173.574 174.600 -0.399 0.000 1.123 47 S CA -0.475 57.567 58.200 -0.263 0.000 1.138 47 S CB -0.380 62.776 63.200 -0.074 0.000 0.984 47 S HN 0.717 nan 8.310 nan 0.000 0.474 48 C N 6.119 125.027 119.300 -0.652 0.000 2.258 48 C HA 0.517 4.977 4.460 -0.000 0.000 0.321 48 C C -0.595 174.043 174.990 -0.586 0.000 1.168 48 C CA -0.777 57.623 59.018 -1.031 0.000 1.531 48 C CB -1.411 25.757 27.740 -0.954 0.000 2.095 48 C HN 0.828 nan 8.230 nan 0.000 0.449 49 F N 3.425 123.108 119.950 -0.445 0.000 2.293 49 F HA 0.369 4.896 4.527 -0.000 0.000 0.370 49 F C 0.860 176.707 175.800 0.079 0.000 1.090 49 F CA -0.857 57.095 58.000 -0.080 0.000 1.133 49 F CB 0.185 39.152 39.000 -0.054 0.000 1.360 49 F HN 0.546 nan 8.300 nan 0.000 0.489 50 F N 0.295 120.359 119.950 0.189 0.000 2.146 50 F HA -0.108 4.419 4.527 -0.000 0.000 0.298 50 F C 1.489 177.299 175.800 0.016 0.000 1.096 50 F CA 0.887 58.956 58.000 0.115 0.000 1.275 50 F CB -0.098 38.826 39.000 -0.128 0.000 1.008 50 F HN 0.291 nan 8.300 nan 0.000 0.480 51 E N 0.999 121.316 120.200 0.195 0.000 2.175 51 E HA 0.513 4.863 4.350 -0.000 0.000 0.278 51 E C -0.744 175.982 176.600 0.211 0.000 0.969 51 E CA -0.860 55.616 56.400 0.128 0.000 0.796 51 E CB 1.394 31.133 29.700 0.065 0.000 1.104 51 E HN 0.070 nan 8.360 nan 0.000 0.395 52 A N 3.675 126.589 122.820 0.157 0.000 2.491 52 A HA 0.208 4.528 4.320 -0.000 0.000 0.261 52 A C 0.037 177.709 177.584 0.147 0.000 1.101 52 A CA 0.149 52.273 52.037 0.146 0.000 0.772 52 A CB 0.349 19.392 19.000 0.072 0.000 1.043 52 A HN 0.411 nan 8.150 nan 0.000 0.501 53 S N 2.385 118.178 115.700 0.154 0.000 2.381 53 S HA 0.303 4.773 4.470 -0.000 0.000 0.193 53 S C 1.036 175.608 174.600 -0.046 0.000 1.287 53 S CA -0.037 58.236 58.200 0.121 0.000 1.199 53 S CB 0.115 63.485 63.200 0.284 0.000 1.214 53 S HN 0.732 nan 8.310 nan 0.000 0.444 54 T N 3.497 118.020 114.554 -0.053 0.000 2.607 54 T HA -0.162 4.188 4.350 -0.000 0.000 0.267 54 T C 1.896 176.557 174.700 -0.066 0.000 1.049 54 T CA 1.661 63.706 62.100 -0.091 0.000 1.162 54 T CB -0.245 68.597 68.868 -0.043 0.000 0.863 54 T HN 0.585 nan 8.240 nan 0.000 0.424 55 R N 0.254 120.753 120.500 -0.001 0.000 2.112 55 R HA -0.157 4.183 4.340 -0.000 0.000 0.242 55 R C 2.673 178.991 176.300 0.029 0.000 1.137 55 R CA 2.222 58.336 56.100 0.023 0.000 0.944 55 R CB -0.667 29.670 30.300 0.063 0.000 0.857 55 R HN 0.384 nan 8.270 nan 0.000 0.435 56 T N -0.210 114.399 114.554 0.091 0.000 2.708 56 T HA -0.146 4.204 4.350 -0.000 0.000 0.266 56 T C 1.776 176.567 174.700 0.151 0.000 1.037 56 T CA 1.354 63.572 62.100 0.197 0.000 1.146 56 T CB -0.244 68.895 68.868 0.452 0.000 0.865 56 T HN 0.294 nan 8.240 nan 0.000 0.435 57 R N 0.617 120.996 120.500 -0.202 0.000 2.073 57 R HA 0.021 4.361 4.340 -0.000 0.000 0.234 57 R C 2.427 178.629 176.300 -0.163 0.000 1.134 57 R CA 1.076 56.854 56.100 -0.536 0.000 0.952 57 R CB -0.428 29.170 30.300 -1.170 0.000 0.850 57 R HN 0.372 nan 8.270 nan 0.000 0.433 58 L N -0.110 121.035 121.223 -0.131 0.000 2.083 58 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 58 L C 2.615 179.464 176.870 -0.035 0.000 1.083 58 L CA 1.082 55.879 54.840 -0.071 0.000 0.752 58 L CB -0.518 41.502 42.059 -0.065 0.000 0.899 58 L HN 0.240 nan 8.230 nan 0.000 0.433 59 S N -0.175 115.504 115.700 -0.036 0.000 2.351 59 S HA -0.167 4.302 4.470 -0.000 0.000 0.220 59 S C 1.928 176.490 174.600 -0.064 0.000 1.035 59 S CA 1.422 59.572 58.200 -0.085 0.000 1.031 59 S CB -0.292 62.831 63.200 -0.127 0.000 0.928 59 S HN 0.280 nan 8.310 nan 0.000 0.433 60 F N 1.636 121.591 119.950 0.009 0.000 2.095 60 F HA -0.101 4.426 4.527 -0.000 0.000 0.298 60 F C 2.622 178.425 175.800 0.005 0.000 1.104 60 F CA 1.672 59.693 58.000 0.036 0.000 1.232 60 F CB -0.264 38.803 39.000 0.112 0.000 0.987 60 F HN 0.297 nan 8.300 nan 0.000 0.475 61 E N -0.636 119.681 120.200 0.195 0.000 2.118 61 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 61 E C 2.058 178.690 176.600 0.052 0.000 0.992 61 E CA 1.765 58.217 56.400 0.087 0.000 0.804 61 E CB -0.286 29.425 29.700 0.019 0.000 0.741 61 E HN 0.380 nan 8.360 nan 0.000 0.458 62 T N 0.906 115.474 114.554 0.024 0.000 2.777 62 T HA -0.139 4.210 4.350 -0.000 0.000 0.266 62 T C 2.024 176.729 174.700 0.009 0.000 1.040 62 T CA 1.171 63.270 62.100 -0.002 0.000 1.141 62 T CB -0.228 68.613 68.868 -0.045 0.000 0.868 62 T HN 0.247 nan 8.240 nan 0.000 0.444 63 A N 1.415 124.240 122.820 0.008 0.000 1.865 63 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 63 A C 2.284 179.911 177.584 0.072 0.000 1.191 63 A CA 1.427 53.478 52.037 0.023 0.000 0.623 63 A CB -0.979 18.025 19.000 0.008 0.000 0.826 63 A HN 0.489 nan 8.150 nan 0.000 0.444 64 I N -0.379 120.254 120.570 0.105 0.000 2.145 64 I HA -0.403 3.767 4.170 -0.000 0.000 0.244 64 I C 2.836 178.993 176.117 0.066 0.000 1.075 64 I CA 2.138 63.495 61.300 0.095 0.000 1.332 64 I CB -0.359 37.698 38.000 0.096 0.000 1.033 64 I HN 0.476 nan 8.210 nan 0.000 0.410 65 Q N -0.511 119.322 119.800 0.054 0.000 2.212 65 Q HA -0.122 4.217 4.340 -0.000 0.000 0.199 65 Q C 2.286 178.312 176.000 0.044 0.000 0.950 65 Q CA 0.543 56.372 55.803 0.043 0.000 0.863 65 Q CB -0.078 28.679 28.738 0.032 0.000 0.944 65 Q HN 0.287 nan 8.270 nan 0.000 0.465 66 R N 0.880 121.409 120.500 0.048 0.000 2.139 66 R HA -0.092 4.248 4.340 -0.000 0.000 0.243 66 R C 1.533 177.870 176.300 0.062 0.000 1.145 66 R CA 1.117 57.252 56.100 0.059 0.000 0.976 66 R CB -0.055 30.287 30.300 0.071 0.000 0.866 66 R HN 0.202 nan 8.270 nan 0.000 0.449 67 L N -1.538 119.721 121.223 0.061 0.000 2.607 67 L HA 0.266 4.606 4.340 -0.000 0.000 0.228 67 L C 0.961 177.862 176.870 0.051 0.000 1.123 67 L CA 0.414 55.290 54.840 0.059 0.000 0.890 67 L CB 0.545 42.644 42.059 0.066 0.000 1.103 67 L HN 0.543 nan 8.230 nan 0.000 0.468 68 G N -0.263 108.565 108.800 0.047 0.000 2.159 68 G HA2 -0.205 3.754 3.960 -0.000 0.000 0.227 68 G HA3 -0.205 3.754 3.960 -0.000 0.000 0.227 68 G C 0.504 175.428 174.900 0.041 0.000 0.986 68 G CA -0.218 44.906 45.100 0.041 0.000 0.651 68 G HN 0.482 nan 8.290 nan 0.000 0.523 69 G N -0.197 108.631 108.800 0.047 0.000 2.504 69 G HA2 0.636 4.596 3.960 -0.000 0.000 0.288 69 G HA3 0.636 4.596 3.960 -0.000 0.000 0.288 69 G C 0.202 175.127 174.900 0.041 0.000 1.182 69 G CA 0.629 45.758 45.100 0.048 0.000 0.894 69 G HN 0.953 nan 8.290 nan 0.000 0.521 70 S N -1.354 114.370 115.700 0.040 0.000 2.608 70 S HA 0.618 5.088 4.470 -0.000 0.000 0.291 70 S C -0.342 174.279 174.600 0.034 0.000 1.146 70 S CA -0.655 57.565 58.200 0.033 0.000 1.043 70 S CB 1.996 65.213 63.200 0.030 0.000 1.037 70 S HN 0.471 nan 8.310 nan 0.000 0.520 71 V N 2.951 122.881 119.914 0.026 0.000 2.459 71 V HA 0.599 4.718 4.120 -0.000 0.000 0.295 71 V C -0.025 176.079 176.094 0.016 0.000 1.029 71 V CA -0.699 61.612 62.300 0.017 0.000 0.874 71 V CB 0.950 32.779 31.823 0.010 0.000 0.985 71 V HN 0.875 nan 8.190 nan 0.000 0.438 72 I N 1.331 121.910 120.570 0.015 0.000 3.002 72 I HA 1.096 5.266 4.170 -0.000 0.000 0.310 72 I C 0.197 176.299 176.117 -0.027 0.000 1.087 72 I CA -0.487 60.827 61.300 0.024 0.000 1.017 72 I CB 2.397 40.440 38.000 0.073 0.000 1.226 72 I HN 0.879 nan 8.210 nan 0.000 0.443 73 G N 2.414 111.197 108.800 -0.028 0.000 2.278 73 G HA2 0.231 4.190 3.960 -0.000 0.000 0.265 73 G HA3 0.231 4.190 3.960 -0.000 0.000 0.265 73 G C -1.474 173.363 174.900 -0.104 0.000 1.329 73 G CA -0.353 44.620 45.100 -0.212 0.000 1.017 73 G HN 1.202 nan 8.290 nan 0.000 0.472 74 F N -1.388 118.542 119.950 -0.033 0.000 2.692 74 F HA 0.783 5.310 4.527 -0.000 0.000 0.320 74 F C 0.470 176.255 175.800 -0.025 0.000 1.123 74 F CA -0.420 57.550 58.000 -0.050 0.000 0.961 74 F CB 0.975 39.918 39.000 -0.096 0.000 1.383 74 F HN 0.435 nan 8.300 nan 0.000 0.483 75 D N -0.810 119.724 120.400 0.223 0.000 2.454 75 D HA 0.141 4.781 4.640 -0.000 0.000 0.219 75 D C -0.558 175.843 176.300 0.167 0.000 1.081 75 D CA 0.474 54.541 54.000 0.111 0.000 0.867 75 D CB 0.272 41.075 40.800 0.006 0.000 1.054 75 D HN 0.647 nan 8.370 nan 0.000 0.500 76 N N -0.854 117.950 118.700 0.173 0.000 2.934 76 N HA 0.423 5.162 4.740 -0.000 0.000 0.253 76 N C -0.052 175.464 175.510 0.009 0.000 1.466 76 N CA -0.610 52.513 53.050 0.123 0.000 0.858 76 N CB 1.284 39.810 38.487 0.066 0.000 1.459 76 N HN -0.182 nan 8.380 nan 0.000 0.532 77 A N -0.579 122.223 122.820 -0.029 0.000 2.072 77 A HA 0.266 4.586 4.320 -0.000 0.000 0.216 77 A C 1.849 179.364 177.584 -0.115 0.000 1.156 77 A CA 1.253 53.208 52.037 -0.135 0.000 0.701 77 A CB -1.322 17.681 19.000 0.006 0.000 0.816 77 A HN 0.781 nan 8.150 nan 0.000 0.458 78 G N -0.151 108.615 108.800 -0.057 0.000 2.432 78 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.219 78 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.219 78 G C 1.231 176.094 174.900 -0.060 0.000 1.135 78 G CA 1.341 46.413 45.100 -0.047 0.000 0.767 78 G HN 0.777 nan 8.290 nan 0.000 0.550 79 N N 0.209 118.870 118.700 -0.066 0.000 2.515 79 N HA 0.298 5.038 4.740 -0.000 0.000 0.191 79 N C 0.948 176.390 175.510 -0.113 0.000 1.182 79 N CA 1.167 54.179 53.050 -0.064 0.000 0.879 79 N CB -0.226 38.244 38.487 -0.028 0.000 0.984 79 N HN 0.349 nan 8.380 nan 0.000 0.453 80 T N -1.414 113.029 114.554 -0.184 0.000 2.937 80 T HA 0.455 4.805 4.350 -0.000 0.000 0.283 80 T C 1.161 175.760 174.700 -0.168 0.000 1.012 80 T CA 0.090 62.023 62.100 -0.279 0.000 0.997 80 T CB 1.606 70.138 68.868 -0.560 0.000 1.136 80 T HN 0.348 nan 8.240 nan 0.000 0.551 81 S N -0.474 115.135 115.700 -0.152 0.000 2.593 81 S HA 0.315 4.785 4.470 -0.000 0.000 0.236 81 S C 0.041 174.597 174.600 -0.074 0.000 0.991 81 S CA -0.473 57.676 58.200 -0.085 0.000 0.963 81 S CB -0.335 62.835 63.200 -0.051 0.000 0.865 81 S HN 0.382 nan 8.310 nan 0.000 0.488 82 L N 1.617 122.770 121.223 -0.116 0.000 2.400 82 L HA 0.788 5.128 4.340 -0.000 0.000 0.264 82 L C 0.710 177.580 176.870 0.001 0.000 1.061 82 L CA 0.525 55.328 54.840 -0.062 0.000 0.799 82 L CB 0.785 42.768 42.059 -0.127 0.000 1.240 82 L HN 0.420 nan 8.230 nan 0.000 0.461 83 A N 1.778 124.634 122.820 0.059 0.000 2.462 83 A HA -0.288 4.032 4.320 -0.000 0.000 0.294 83 A C 1.399 178.998 177.584 0.026 0.000 1.461 83 A CA 1.655 53.731 52.037 0.065 0.000 0.765 83 A CB -1.722 17.364 19.000 0.144 0.000 1.071 83 A HN 0.828 nan 8.150 nan 0.000 0.401 84 K N 0.015 120.418 120.400 0.005 0.000 2.027 84 K HA 0.340 4.660 4.320 -0.000 0.000 0.215 84 K C 0.896 177.492 176.600 -0.006 0.000 1.027 84 K CA 1.625 57.908 56.287 -0.005 0.000 0.967 84 K CB 0.021 32.514 32.500 -0.011 0.000 0.867 84 K HN 0.927 nan 8.250 nan 0.000 0.449 85 K N 0.141 120.536 120.400 -0.009 0.000 2.723 85 K HA 0.395 4.715 4.320 -0.000 0.000 0.229 85 K C 0.072 176.664 176.600 -0.012 0.000 1.022 85 K CA -0.057 56.224 56.287 -0.010 0.000 1.045 85 K CB 0.306 32.800 32.500 -0.010 0.000 1.227 85 K HN 0.671 nan 8.250 nan 0.000 0.516 86 G N 0.014 108.805 108.800 -0.016 0.000 2.279 86 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.223 86 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.223 86 G C 0.153 175.038 174.900 -0.026 0.000 1.015 86 G CA 0.063 45.151 45.100 -0.020 0.000 0.621 86 G HN 0.694 nan 8.290 nan 0.000 0.506 87 E N 3.030 123.218 120.200 -0.021 0.000 2.328 87 E HA 0.361 4.710 4.350 -0.000 0.000 0.265 87 E C 1.127 177.703 176.600 -0.040 0.000 1.057 87 E CA 0.692 57.077 56.400 -0.025 0.000 0.916 87 E CB 0.437 30.131 29.700 -0.011 0.000 0.993 87 E HN 0.571 nan 8.360 nan 0.000 0.446 88 T N 1.275 115.787 114.554 -0.069 0.000 2.860 88 T HA 0.018 4.367 4.350 -0.000 0.000 0.299 88 T C 1.348 175.975 174.700 -0.122 0.000 1.045 88 T CA -0.769 61.263 62.100 -0.113 0.000 1.071 88 T CB 0.885 69.651 68.868 -0.171 0.000 0.985 88 T HN 0.407 nan 8.240 nan 0.000 0.537 89 L N 2.260 123.386 121.223 -0.162 0.000 2.046 89 L HA 0.096 4.436 4.340 -0.000 0.000 0.208 89 L C 2.755 179.467 176.870 -0.264 0.000 1.077 89 L CA 2.326 57.056 54.840 -0.184 0.000 0.747 89 L CB -1.619 40.272 42.059 -0.280 0.000 0.896 89 L HN 0.958 nan 8.230 nan 0.000 0.432 90 A N -0.341 122.212 122.820 -0.445 0.000 1.869 90 A HA -0.330 3.990 4.320 -0.000 0.000 0.218 90 A C 2.029 179.358 177.584 -0.424 0.000 1.203 90 A CA 2.308 53.889 52.037 -0.762 0.000 0.638 90 A CB -1.254 16.954 19.000 -1.319 0.000 0.831 90 A HN 0.549 nan 8.150 nan 0.000 0.450 91 D N -0.215 120.023 120.400 -0.271 0.000 2.133 91 D HA -0.125 4.515 4.640 -0.000 0.000 0.192 91 D C 2.337 178.578 176.300 -0.100 0.000 1.001 91 D CA 1.754 55.675 54.000 -0.132 0.000 0.844 91 D CB -0.513 40.235 40.800 -0.087 0.000 0.944 91 D HN 0.435 nan 8.370 nan 0.000 0.447 92 S N 0.089 115.747 115.700 -0.070 0.000 2.356 92 S HA -0.117 4.353 4.470 -0.000 0.000 0.223 92 S C 2.001 176.583 174.600 -0.030 0.000 1.032 92 S CA 0.508 58.717 58.200 0.015 0.000 1.005 92 S CB -0.064 63.228 63.200 0.153 0.000 0.867 92 S HN 0.192 nan 8.310 nan 0.000 0.449 93 I N 2.015 122.516 120.570 -0.114 0.000 2.127 93 I HA -0.121 4.049 4.170 -0.000 0.000 0.241 93 I C 2.464 178.383 176.117 -0.330 0.000 1.075 93 I CA 1.207 62.306 61.300 -0.334 0.000 1.334 93 I CB -1.861 35.941 38.000 -0.330 0.000 1.040 93 I HN 0.185 nan 8.210 nan 0.000 0.405 94 S N 0.609 116.201 115.700 -0.180 0.000 2.392 94 S HA -0.148 4.322 4.470 -0.000 0.000 0.232 94 S C 2.213 176.707 174.600 -0.177 0.000 1.041 94 S CA 1.430 59.561 58.200 -0.115 0.000 1.026 94 S CB -0.318 62.873 63.200 -0.015 0.000 0.845 94 S HN 0.285 nan 8.310 nan 0.000 0.465 95 V N 1.248 121.036 119.914 -0.210 0.000 2.346 95 V HA -0.038 4.081 4.120 -0.000 0.000 0.244 95 V C 1.983 177.683 176.094 -0.656 0.000 1.037 95 V CA 1.329 63.440 62.300 -0.316 0.000 1.029 95 V CB -0.511 31.185 31.823 -0.212 0.000 0.663 95 V HN 0.427 nan 8.190 nan 0.000 0.454 96 I N -0.030 120.237 120.570 -0.506 0.000 2.286 96 I HA -0.174 3.996 4.170 -0.000 0.000 0.245 96 I C 2.598 178.540 176.117 -0.291 0.000 1.104 96 I CA 1.149 62.160 61.300 -0.482 0.000 1.397 96 I CB -0.542 37.480 38.000 0.036 0.000 1.072 96 I HN 0.215 nan 8.210 nan 0.000 0.417 97 S N 1.115 116.604 115.700 -0.352 0.000 2.406 97 S HA -0.304 4.166 4.470 -0.000 0.000 0.242 97 S C 2.172 176.714 174.600 -0.097 0.000 1.079 97 S CA 2.279 60.336 58.200 -0.239 0.000 1.133 97 S CB -0.663 62.361 63.200 -0.294 0.000 1.005 97 S HN 0.530 nan 8.310 nan 0.000 0.443 98 S N 0.691 116.301 115.700 -0.151 0.000 2.392 98 S HA -0.180 4.290 4.470 -0.000 0.000 0.232 98 S C 1.593 176.288 174.600 0.160 0.000 1.041 98 S CA 1.621 59.810 58.200 -0.019 0.000 1.026 98 S CB -0.682 62.504 63.200 -0.024 0.000 0.845 98 S HN 0.547 nan 8.310 nan 0.000 0.465 99 Y N 1.633 121.959 120.300 0.044 0.000 2.439 99 Y HA 0.445 4.995 4.550 -0.000 0.000 0.292 99 Y C 1.366 177.301 175.900 0.058 0.000 1.130 99 Y CA -0.449 57.683 58.100 0.054 0.000 1.254 99 Y CB -1.039 37.462 38.460 0.069 0.000 1.000 99 Y HN 0.338 nan 8.280 nan 0.000 0.554 100 A N -0.518 122.426 122.820 0.207 0.000 2.387 100 A HA 0.543 4.863 4.320 -0.000 0.000 0.303 100 A C 0.261 177.913 177.584 0.115 0.000 1.145 100 A CA -0.490 51.644 52.037 0.161 0.000 0.801 100 A CB 0.901 20.015 19.000 0.190 0.000 1.342 100 A HN 0.081 nan 8.150 nan 0.000 0.440 101 D N -0.252 120.207 120.400 0.098 0.000 2.366 101 D HA 0.393 5.033 4.640 -0.000 0.000 0.205 101 D C 0.443 176.788 176.300 0.075 0.000 1.022 101 D CA 1.430 55.475 54.000 0.075 0.000 0.868 101 D CB 0.730 41.571 40.800 0.067 0.000 0.953 101 D HN 0.729 nan 8.370 nan 0.000 0.514 102 A N 0.202 123.083 122.820 0.100 0.000 2.606 102 A HA 0.588 4.908 4.320 -0.000 0.000 0.293 102 A C -2.007 175.679 177.584 0.171 0.000 1.082 102 A CA -0.700 51.406 52.037 0.115 0.000 0.685 102 A CB 1.401 20.448 19.000 0.077 0.000 1.284 102 A HN 0.032 nan 8.150 nan 0.000 0.408 103 F N 2.161 122.104 119.950 -0.013 0.000 2.500 103 F HA 0.576 5.103 4.527 -0.000 0.000 0.349 103 F C -0.892 174.848 175.800 -0.100 0.000 1.127 103 F CA -0.506 57.467 58.000 -0.044 0.000 0.998 103 F CB 1.461 40.452 39.000 -0.014 0.000 1.237 103 F HN 0.399 nan 8.300 nan 0.000 0.439 104 V N 7.787 127.360 119.914 -0.569 0.000 2.439 104 V HA 0.479 4.599 4.120 -0.000 0.000 0.282 104 V C -0.041 175.510 176.094 -0.906 0.000 1.039 104 V CA -0.401 61.488 62.300 -0.685 0.000 0.913 104 V CB 1.453 32.769 31.823 -0.846 0.000 0.983 104 V HN 0.806 nan 8.190 nan 0.000 0.460 105 M N 4.808 123.980 119.600 -0.714 0.000 2.378 105 M HA 0.729 5.209 4.480 -0.000 0.000 0.289 105 M C -1.023 174.961 176.300 -0.528 0.000 1.136 105 M CA -0.723 54.203 55.300 -0.623 0.000 0.917 105 M CB 2.288 34.699 32.600 -0.314 0.000 1.669 105 M HN 0.525 nan 8.290 nan 0.000 0.461 106 R N 1.603 121.722 120.500 -0.635 0.000 2.637 106 R HA 0.703 5.043 4.340 -0.000 0.000 0.291 106 R C -1.971 174.337 176.300 0.014 0.000 0.963 106 R CA -0.435 55.442 56.100 -0.372 0.000 0.901 106 R CB 1.649 31.622 30.300 -0.546 0.000 1.160 106 R HN 1.024 nan 8.270 nan 0.000 0.457 107 H N 3.252 122.287 119.070 -0.058 0.000 3.038 107 H HA 0.286 4.842 4.556 -0.000 0.000 0.362 107 H C -2.003 173.307 175.328 -0.031 0.000 1.167 107 H CA -1.710 54.324 56.048 -0.024 0.000 1.197 107 H CB 2.674 32.335 29.762 -0.169 0.000 1.840 107 H HN 0.443 nan 8.280 nan 0.000 0.540 108 P HA -0.114 nan 4.420 nan 0.000 0.228 108 P C -0.432 176.940 177.300 0.119 0.000 1.151 108 P CA 0.948 64.072 63.100 0.040 0.000 0.770 108 P CB 0.535 32.215 31.700 -0.033 0.000 0.786 109 Q N 0.122 120.082 119.800 0.267 0.000 2.274 109 Q HA 0.296 4.636 4.340 -0.000 0.000 0.260 109 Q C -0.525 175.481 176.000 0.011 0.000 0.974 109 Q CA -0.774 55.094 55.803 0.108 0.000 0.876 109 Q CB 1.389 30.171 28.738 0.073 0.000 1.297 109 Q HN -0.039 nan 8.270 nan 0.000 0.446 110 E N 0.213 120.408 120.200 -0.009 0.000 2.316 110 E HA 0.349 4.699 4.350 -0.000 0.000 0.275 110 E C 0.661 177.229 176.600 -0.054 0.000 1.029 110 E CA 0.926 57.313 56.400 -0.021 0.000 0.871 110 E CB 0.770 30.465 29.700 -0.008 0.000 1.022 110 E HN 0.844 nan 8.360 nan 0.000 0.418 111 G N 2.046 110.811 108.800 -0.059 0.000 2.176 111 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.232 111 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.232 111 G C 1.092 175.920 174.900 -0.120 0.000 0.986 111 G CA 0.321 45.377 45.100 -0.074 0.000 0.643 111 G HN 0.646 nan 8.290 nan 0.000 0.522 112 A N 0.256 122.969 122.820 -0.179 0.000 2.015 112 A HA 0.503 4.823 4.320 -0.000 0.000 0.219 112 A C 2.675 180.148 177.584 -0.184 0.000 1.163 112 A CA 2.362 54.216 52.037 -0.306 0.000 0.646 112 A CB -0.543 18.109 19.000 -0.580 0.000 0.806 112 A HN 1.722 nan 8.150 nan 0.000 0.448 113 A N -0.369 122.390 122.820 -0.101 0.000 1.970 113 A HA 0.035 4.355 4.320 -0.000 0.000 0.216 113 A C 2.125 179.672 177.584 -0.062 0.000 1.170 113 A CA 1.569 53.577 52.037 -0.048 0.000 0.645 113 A CB -0.327 18.662 19.000 -0.018 0.000 0.816 113 A HN 0.452 nan 8.150 nan 0.000 0.447 114 R N 0.037 120.497 120.500 -0.066 0.000 2.062 114 R HA -0.036 4.304 4.340 -0.000 0.000 0.231 114 R C 2.006 178.264 176.300 -0.069 0.000 1.136 114 R CA 1.732 57.790 56.100 -0.070 0.000 0.948 114 R CB -0.845 29.426 30.300 -0.049 0.000 0.845 114 R HN 0.474 nan 8.270 nan 0.000 0.430 115 L N 0.043 121.234 121.223 -0.054 0.000 1.990 115 L HA -0.216 4.123 4.340 -0.000 0.000 0.213 115 L C 2.236 179.138 176.870 0.053 0.000 1.072 115 L CA 2.167 57.011 54.840 0.006 0.000 0.755 115 L CB -0.681 41.328 42.059 -0.085 0.000 0.889 115 L HN 0.374 nan 8.230 nan 0.000 0.432 116 A N -0.308 122.489 122.820 -0.039 0.000 1.903 116 A HA -0.316 4.003 4.320 -0.000 0.000 0.219 116 A C 2.460 179.997 177.584 -0.079 0.000 1.191 116 A CA 2.474 54.491 52.037 -0.033 0.000 0.638 116 A CB -1.270 17.759 19.000 0.049 0.000 0.823 116 A HN 0.731 nan 8.150 nan 0.000 0.451 117 S N -0.376 115.202 115.700 -0.203 0.000 2.469 117 S HA -0.139 4.330 4.470 -0.000 0.000 0.238 117 S C 1.336 175.721 174.600 -0.358 0.000 0.998 117 S CA 1.454 59.316 58.200 -0.563 0.000 0.957 117 S CB -0.388 62.304 63.200 -0.847 0.000 0.764 117 S HN 0.700 nan 8.310 nan 0.000 0.514 118 E N -0.740 119.364 120.200 -0.160 0.000 2.472 118 E HA 0.207 4.557 4.350 -0.000 0.000 0.196 118 E C 0.046 176.397 176.600 -0.414 0.000 1.033 118 E CA 0.192 56.456 56.400 -0.227 0.000 0.886 118 E CB 0.112 29.691 29.700 -0.201 0.000 0.944 118 E HN 0.666 nan 8.360 nan 0.000 0.492 119 F N -0.116 119.747 119.950 -0.144 0.000 2.729 119 F HA 0.234 4.761 4.527 -0.000 0.000 0.315 119 F C 0.509 176.213 175.800 -0.159 0.000 1.102 119 F CA -0.258 57.659 58.000 -0.138 0.000 1.204 119 F CB 1.403 40.314 39.000 -0.148 0.000 1.052 119 F HN -0.242 nan 8.300 nan 0.000 0.551 120 S N 0.077 115.755 115.700 -0.036 0.000 2.519 120 S HA 0.311 4.781 4.470 -0.000 0.000 0.309 120 S C 0.521 175.126 174.600 0.008 0.000 1.100 120 S CA -0.533 57.631 58.200 -0.060 0.000 1.059 120 S CB 0.535 63.674 63.200 -0.102 0.000 1.008 120 S HN 0.127 nan 8.310 nan 0.000 0.478 121 N N 2.503 121.196 118.700 -0.011 0.000 2.515 121 N HA 0.151 4.891 4.740 -0.000 0.000 0.191 121 N C -0.435 175.080 175.510 0.008 0.000 1.182 121 N CA 0.320 53.370 53.050 -0.001 0.000 0.879 121 N CB 0.291 38.768 38.487 -0.017 0.000 0.984 121 N HN 0.318 nan 8.380 nan 0.000 0.453 122 V N 0.830 120.768 119.914 0.039 0.000 2.823 122 V HA 0.403 4.523 4.120 -0.000 0.000 0.312 122 V C -2.404 173.754 176.094 0.106 0.000 1.072 122 V CA -2.272 60.051 62.300 0.039 0.000 0.937 122 V CB 2.560 34.411 31.823 0.046 0.000 1.013 122 V HN -0.115 nan 8.190 nan 0.000 0.430 123 P HA 0.103 nan 4.420 nan 0.000 0.271 123 P C -0.713 176.732 177.300 0.243 0.000 1.233 123 P CA 0.298 63.435 63.100 0.063 0.000 0.764 123 P CB 0.661 32.312 31.700 -0.080 0.000 0.825 124 V N 5.460 125.641 119.914 0.445 0.000 2.546 124 V HA 0.389 4.509 4.120 -0.000 0.000 0.284 124 V C -0.394 175.818 176.094 0.195 0.000 1.050 124 V CA -0.384 62.096 62.300 0.301 0.000 0.981 124 V CB 0.310 32.305 31.823 0.287 0.000 0.990 124 V HN 0.244 nan 8.190 nan 0.000 0.474 125 I N 5.742 126.358 120.570 0.077 0.000 2.339 125 I HA 0.380 4.550 4.170 -0.000 0.000 0.290 125 I C 0.167 176.277 176.117 -0.013 0.000 0.994 125 I CA -0.229 61.102 61.300 0.051 0.000 1.191 125 I CB 1.428 39.452 38.000 0.041 0.000 1.343 125 I HN 0.716 nan 8.210 nan 0.000 0.458 126 N N 4.750 123.487 118.700 0.061 0.000 2.399 126 N HA 0.129 4.869 4.740 -0.000 0.000 0.259 126 N C 1.042 176.609 175.510 0.096 0.000 1.160 126 N CA 0.111 53.185 53.050 0.040 0.000 0.946 126 N CB 1.228 39.758 38.487 0.072 0.000 1.156 126 N HN 0.781 nan 8.380 nan 0.000 0.489 127 G N 1.592 110.367 108.800 -0.041 0.000 2.920 127 G HA2 0.344 4.304 3.960 -0.000 0.000 0.208 127 G HA3 0.344 4.304 3.960 -0.000 0.000 0.208 127 G C 0.417 175.282 174.900 -0.059 0.000 1.159 127 G CA 0.180 45.309 45.100 0.050 0.000 0.784 127 G HN 0.881 nan 8.290 nan 0.000 0.535 128 G N 0.734 109.481 108.800 -0.089 0.000 2.873 128 G HA2 0.298 4.257 3.960 -0.000 0.000 0.507 128 G HA3 0.298 4.257 3.960 -0.000 0.000 0.507 128 G C -1.393 173.458 174.900 -0.081 0.000 1.440 128 G CA -0.317 44.675 45.100 -0.180 0.000 1.016 128 G HN 0.356 nan 8.290 nan 0.000 0.615 129 D N 2.028 122.412 120.400 -0.025 0.000 2.446 129 D HA 0.576 5.216 4.640 -0.000 0.000 0.251 129 D C 1.188 177.495 176.300 0.012 0.000 1.137 129 D CA 0.533 54.533 54.000 -0.001 0.000 0.890 129 D CB 0.731 41.521 40.800 -0.016 0.000 1.071 129 D HN 1.811 nan 8.370 nan 0.000 0.528 130 G N 3.156 111.970 108.800 0.023 0.000 2.614 130 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.303 130 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.303 130 G C 0.932 175.847 174.900 0.025 0.000 1.270 130 G CA 0.973 46.088 45.100 0.025 0.000 0.988 130 G HN 1.076 nan 8.290 nan 0.000 0.551 131 S N 0.720 116.439 115.700 0.033 0.000 2.603 131 S HA 0.092 4.562 4.470 -0.000 0.000 0.220 131 S C 1.446 176.084 174.600 0.063 0.000 0.967 131 S CA 1.251 59.480 58.200 0.050 0.000 0.920 131 S CB 0.097 63.331 63.200 0.057 0.000 0.773 131 S HN 0.899 nan 8.310 nan 0.000 0.529 132 N N 1.642 120.372 118.700 0.050 0.000 2.242 132 N HA 0.037 4.777 4.740 -0.000 0.000 0.198 132 N C 0.181 175.738 175.510 0.078 0.000 1.042 132 N CA 0.924 54.007 53.050 0.054 0.000 0.964 132 N CB -0.071 38.433 38.487 0.028 0.000 1.156 132 N HN 0.211 nan 8.380 nan 0.000 0.503 133 Q N -0.657 119.189 119.800 0.077 0.000 2.301 133 Q HA 0.222 4.561 4.340 -0.000 0.000 0.267 133 Q C -1.051 175.052 176.000 0.171 0.000 1.035 133 Q CA -0.378 55.494 55.803 0.114 0.000 0.856 133 Q CB 1.633 30.428 28.738 0.097 0.000 1.337 133 Q HN 0.587 nan 8.270 nan 0.000 0.450 134 H N 1.574 120.690 119.070 0.077 0.000 2.600 134 H HA 0.292 4.848 4.556 -0.000 0.000 0.224 134 H C -2.226 173.165 175.328 0.106 0.000 1.413 134 H CA -2.165 53.940 56.048 0.095 0.000 1.401 134 H CB 0.534 30.354 29.762 0.096 0.000 1.772 134 H HN 0.264 nan 8.280 nan 0.000 0.528 135 P HA -0.148 nan 4.420 nan 0.000 0.215 135 P C 1.660 179.005 177.300 0.076 0.000 1.153 135 P CA 2.198 65.378 63.100 0.133 0.000 0.853 135 P CB 0.149 31.935 31.700 0.143 0.000 0.788 136 T N -3.124 111.491 114.554 0.101 0.000 2.881 136 T HA -0.201 4.149 4.350 -0.000 0.000 0.270 136 T C 1.976 176.606 174.700 -0.116 0.000 1.068 136 T CA 1.159 63.269 62.100 0.018 0.000 1.131 136 T CB -0.847 68.040 68.868 0.032 0.000 0.871 136 T HN 0.011 nan 8.240 nan 0.000 0.479 137 Q N 1.677 121.262 119.800 -0.358 0.000 2.050 137 Q HA -0.084 4.256 4.340 -0.000 0.000 0.202 137 Q C 2.342 178.295 176.000 -0.079 0.000 0.980 137 Q CA 2.403 57.997 55.803 -0.348 0.000 0.840 137 Q CB -1.175 27.165 28.738 -0.663 0.000 0.898 137 Q HN 0.562 nan 8.270 nan 0.000 0.424 138 T N 0.969 115.500 114.554 -0.039 0.000 2.833 138 T HA -0.079 4.271 4.350 -0.000 0.000 0.269 138 T C 1.647 176.397 174.700 0.084 0.000 1.054 138 T CA 1.243 63.369 62.100 0.043 0.000 1.135 138 T CB -0.180 68.721 68.868 0.054 0.000 0.869 138 T HN 0.219 nan 8.240 nan 0.000 0.466 139 L N 0.724 121.990 121.223 0.071 0.000 2.072 139 L HA -0.020 4.320 4.340 -0.000 0.000 0.205 139 L C 2.437 179.401 176.870 0.157 0.000 1.079 139 L CA 0.974 55.875 54.840 0.102 0.000 0.752 139 L CB -0.623 41.477 42.059 0.069 0.000 0.906 139 L HN 0.337 nan 8.230 nan 0.000 0.436 140 L N -2.635 118.667 121.223 0.132 0.000 2.156 140 L HA -0.063 4.276 4.340 -0.000 0.000 0.208 140 L C 1.837 178.850 176.870 0.237 0.000 1.095 140 L CA 1.528 56.496 54.840 0.215 0.000 0.770 140 L CB -0.864 41.270 42.059 0.124 0.000 0.914 140 L HN 0.021 nan 8.230 nan 0.000 0.439 141 D N 0.979 121.495 120.400 0.193 0.000 2.084 141 D HA -0.155 4.485 4.640 -0.000 0.000 0.194 141 D C 2.375 178.798 176.300 0.204 0.000 0.990 141 D CA 1.907 56.043 54.000 0.227 0.000 0.826 141 D CB -0.429 40.518 40.800 0.245 0.000 0.971 141 D HN 0.394 nan 8.370 nan 0.000 0.453 142 L N -0.122 121.211 121.223 0.183 0.000 2.083 142 L HA -0.143 4.197 4.340 -0.000 0.000 0.209 142 L C 2.438 179.456 176.870 0.247 0.000 1.083 142 L CA 0.839 55.779 54.840 0.166 0.000 0.752 142 L CB -0.434 41.714 42.059 0.148 0.000 0.899 142 L HN 0.023 nan 8.230 nan 0.000 0.433 143 F N 0.364 120.396 119.950 0.137 0.000 2.134 143 F HA -0.269 4.258 4.527 -0.000 0.000 0.299 143 F C 2.595 178.542 175.800 0.246 0.000 1.097 143 F CA 1.637 59.753 58.000 0.195 0.000 1.264 143 F CB 0.081 39.183 39.000 0.171 0.000 1.001 143 F HN -0.027 nan 8.300 nan 0.000 0.479 144 S N 1.196 116.910 115.700 0.023 0.000 2.383 144 S HA -0.157 4.313 4.470 -0.000 0.000 0.227 144 S C 1.880 176.462 174.600 -0.030 0.000 1.026 144 S CA 1.512 59.690 58.200 -0.036 0.000 0.981 144 S CB -0.442 62.857 63.200 0.166 0.000 0.818 144 S HN 0.388 nan 8.310 nan 0.000 0.472 145 I N 0.309 120.906 120.570 0.045 0.000 2.142 145 I HA -0.230 3.940 4.170 -0.000 0.000 0.240 145 I C 2.293 178.408 176.117 -0.004 0.000 1.078 145 I CA 1.624 62.929 61.300 0.008 0.000 1.343 145 I CB -0.501 37.521 38.000 0.036 0.000 1.046 145 I HN 0.274 nan 8.210 nan 0.000 0.405 146 Y N 1.842 122.106 120.300 -0.060 0.000 2.053 146 Y HA -0.382 4.168 4.550 -0.000 0.000 0.277 146 Y C 2.641 178.499 175.900 -0.070 0.000 1.159 146 Y CA 2.340 60.418 58.100 -0.036 0.000 1.125 146 Y CB -0.627 37.877 38.460 0.073 0.000 0.969 146 Y HN 0.239 nan 8.280 nan 0.000 0.492 147 E N -0.680 119.392 120.200 -0.213 0.000 2.070 147 E HA -0.273 4.077 4.350 -0.000 0.000 0.197 147 E C 1.957 178.355 176.600 -0.337 0.000 1.004 147 E CA 2.606 58.786 56.400 -0.366 0.000 0.805 147 E CB -0.325 29.105 29.700 -0.451 0.000 0.744 147 E HN 0.693 nan 8.360 nan 0.000 0.451 148 T N -2.020 112.338 114.554 -0.327 0.000 2.978 148 T HA 0.007 4.357 4.350 -0.000 0.000 0.262 148 T C 1.742 176.287 174.700 -0.257 0.000 1.063 148 T CA 0.413 62.294 62.100 -0.364 0.000 1.140 148 T CB 0.188 68.721 68.868 -0.558 0.000 0.886 148 T HN 0.055 nan 8.240 nan 0.000 0.470 149 Q N 0.681 120.354 119.800 -0.213 0.000 2.396 149 Q HA 0.294 4.634 4.340 -0.000 0.000 0.209 149 Q C 1.905 177.816 176.000 -0.148 0.000 0.906 149 Q CA 0.815 56.528 55.803 -0.149 0.000 0.927 149 Q CB 0.172 28.849 28.738 -0.101 0.000 1.069 149 Q HN 0.756 nan 8.270 nan 0.000 0.523 150 G N 2.456 111.116 108.800 -0.233 0.000 2.148 150 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.254 150 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.254 150 G C 0.193 175.021 174.900 -0.119 0.000 0.981 150 G CA 0.801 45.757 45.100 -0.239 0.000 0.670 150 G HN 0.434 nan 8.290 nan 0.000 0.528 151 R N -2.258 118.215 120.500 -0.045 0.000 2.741 151 R HA 0.634 4.974 4.340 -0.000 0.000 0.276 151 R C -0.377 175.958 176.300 0.058 0.000 1.028 151 R CA -0.853 55.293 56.100 0.077 0.000 0.865 151 R CB 0.003 30.326 30.300 0.039 0.000 1.268 151 R HN 0.231 nan 8.270 nan 0.000 0.475 152 L N -0.431 120.777 121.223 -0.026 0.000 2.920 152 L HA 0.365 4.705 4.340 -0.000 0.000 0.257 152 L C -0.370 176.350 176.870 -0.251 0.000 1.150 152 L CA -0.190 54.464 54.840 -0.309 0.000 0.959 152 L CB 0.651 42.175 42.059 -0.892 0.000 1.321 152 L HN 0.522 nan 8.230 nan 0.000 0.555 153 D N 1.307 121.699 120.400 -0.013 0.000 2.175 153 D HA 0.089 4.729 4.640 -0.000 0.000 0.248 153 D C 0.240 176.575 176.300 0.058 0.000 1.047 153 D CA -0.142 53.918 54.000 0.100 0.000 0.883 153 D CB 1.310 42.209 40.800 0.164 0.000 1.180 153 D HN 0.040 nan 8.370 nan 0.000 0.438 154 N N 1.514 120.251 118.700 0.061 0.000 2.740 154 N HA -0.194 4.546 4.740 -0.000 0.000 0.248 154 N C -1.107 174.421 175.510 0.030 0.000 1.062 154 N CA 0.196 53.269 53.050 0.038 0.000 0.704 154 N CB -0.754 37.753 38.487 0.033 0.000 0.968 154 N HN 0.416 nan 8.380 nan 0.000 0.547 155 L N 0.863 122.110 121.223 0.041 0.000 2.325 155 L HA 0.402 4.742 4.340 -0.000 0.000 0.278 155 L C 0.349 177.268 176.870 0.081 0.000 1.023 155 L CA -0.843 54.021 54.840 0.040 0.000 0.811 155 L CB 1.288 43.365 42.059 0.031 0.000 1.249 155 L HN 0.044 nan 8.230 nan 0.000 0.431 156 N N 3.369 122.111 118.700 0.069 0.000 2.422 156 N HA 0.476 5.216 4.740 -0.000 0.000 0.264 156 N C -0.891 174.668 175.510 0.082 0.000 1.063 156 N CA -0.024 53.105 53.050 0.133 0.000 0.959 156 N CB 1.239 39.781 38.487 0.091 0.000 1.087 156 N HN 0.367 nan 8.380 nan 0.000 0.483 157 I N 1.351 122.042 120.570 0.202 0.000 2.418 157 I HA 0.415 4.585 4.170 -0.000 0.000 0.287 157 I C -0.041 176.056 176.117 -0.033 0.000 1.008 157 I CA -0.840 60.453 61.300 -0.012 0.000 1.104 157 I CB 1.765 39.705 38.000 -0.100 0.000 1.264 157 I HN 0.364 nan 8.210 nan 0.000 0.438 158 A N 6.648 129.359 122.820 -0.183 0.000 2.290 158 A HA 0.779 5.099 4.320 -0.000 0.000 0.310 158 A C -1.005 176.462 177.584 -0.195 0.000 1.202 158 A CA -0.184 51.804 52.037 -0.082 0.000 0.837 158 A CB 0.171 19.115 19.000 -0.093 0.000 1.139 158 A HN 0.549 nan 8.150 nan 0.000 0.509 159 F N 2.103 122.197 119.950 0.240 0.000 2.426 159 F HA 0.529 5.056 4.527 -0.000 0.000 0.348 159 F C -0.018 175.904 175.800 0.204 0.000 1.124 159 F CA -0.521 57.602 58.000 0.207 0.000 1.008 159 F CB 2.208 41.301 39.000 0.155 0.000 1.139 159 F HN 0.278 nan 8.300 nan 0.000 0.452 160 V N 2.707 122.805 119.914 0.307 0.000 2.588 160 V HA 0.929 5.049 4.120 -0.000 0.000 0.304 160 V C 0.234 176.399 176.094 0.118 0.000 1.042 160 V CA -0.192 62.238 62.300 0.215 0.000 0.877 160 V CB 1.001 32.938 31.823 0.190 0.000 0.996 160 V HN 1.084 nan 8.190 nan 0.000 0.425 161 G N 4.524 113.336 108.800 0.019 0.000 2.456 161 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.204 161 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.204 161 G C -0.604 174.213 174.900 -0.139 0.000 1.193 161 G CA 0.019 45.064 45.100 -0.091 0.000 1.220 161 G HN 0.839 nan 8.290 nan 0.000 0.565 162 D N 1.807 122.170 120.400 -0.062 0.000 2.470 162 D HA 0.491 5.131 4.640 -0.000 0.000 0.226 162 D C 1.891 178.145 176.300 -0.076 0.000 1.196 162 D CA -0.151 53.825 54.000 -0.040 0.000 0.979 162 D CB -0.168 40.651 40.800 0.033 0.000 1.059 162 D HN 0.391 nan 8.370 nan 0.000 0.515 163 L N 2.673 123.819 121.223 -0.129 0.000 2.313 163 L HA 0.015 4.355 4.340 -0.000 0.000 0.214 163 L C 2.244 179.023 176.870 -0.151 0.000 1.119 163 L CA 0.431 55.154 54.840 -0.195 0.000 0.809 163 L CB -0.247 41.629 42.059 -0.306 0.000 0.933 163 L HN 0.389 nan 8.230 nan 0.000 0.449 164 K N 0.577 120.861 120.400 -0.194 0.000 2.031 164 K HA -0.147 4.173 4.320 -0.000 0.000 0.205 164 K C 1.330 177.729 176.600 -0.334 0.000 1.049 164 K CA 1.517 57.591 56.287 -0.356 0.000 0.939 164 K CB 0.031 32.165 32.500 -0.610 0.000 0.717 164 K HN 0.184 nan 8.250 nan 0.000 0.438 165 Y N -0.543 119.752 120.300 -0.008 0.000 2.507 165 Y HA 0.310 4.859 4.550 -0.000 0.000 0.254 165 Y C 0.759 176.558 175.900 -0.169 0.000 1.171 165 Y CA -0.387 57.698 58.100 -0.026 0.000 1.238 165 Y CB 0.941 39.377 38.460 -0.040 0.000 1.148 165 Y HN 0.030 nan 8.280 nan 0.000 0.525 166 G N 1.106 109.776 108.800 -0.216 0.000 2.865 166 G HA2 0.065 4.025 3.960 -0.000 0.000 0.292 166 G HA3 0.065 4.025 3.960 -0.000 0.000 0.292 166 G C 0.945 175.457 174.900 -0.647 0.000 0.800 166 G CA -0.349 44.571 45.100 -0.301 0.000 1.838 166 G HN 0.093 nan 8.290 nan 0.000 0.535 167 R N 0.940 121.183 120.500 -0.429 0.000 2.159 167 R HA -0.129 4.210 4.340 -0.000 0.000 0.237 167 R C 2.739 178.914 176.300 -0.207 0.000 1.131 167 R CA 1.721 57.612 56.100 -0.348 0.000 0.982 167 R CB -0.975 29.300 30.300 -0.041 0.000 0.868 167 R HN 0.657 nan 8.270 nan 0.000 0.453 168 T N -0.965 113.518 114.554 -0.119 0.000 2.788 168 T HA -0.129 4.221 4.350 -0.000 0.000 0.268 168 T C 2.069 176.669 174.700 -0.167 0.000 1.044 168 T CA 1.599 63.674 62.100 -0.043 0.000 1.139 168 T CB -0.782 68.148 68.868 0.102 0.000 0.867 168 T HN 0.184 nan 8.240 nan 0.000 0.454 169 V N 0.368 120.116 119.914 -0.277 0.000 2.453 169 V HA -0.097 4.023 4.120 -0.000 0.000 0.247 169 V C 2.342 178.192 176.094 -0.406 0.000 1.048 169 V CA 1.571 63.605 62.300 -0.444 0.000 1.049 169 V CB -1.425 30.112 31.823 -0.477 0.000 0.672 169 V HN 0.638 nan 8.190 nan 0.000 0.457 170 H N 1.613 120.485 119.070 -0.330 0.000 2.353 170 H HA -0.134 4.422 4.556 -0.000 0.000 0.298 170 H C 2.579 177.797 175.328 -0.183 0.000 1.103 170 H CA 1.707 57.587 56.048 -0.280 0.000 1.293 170 H CB -0.096 29.574 29.762 -0.153 0.000 1.372 170 H HN 0.606 nan 8.280 nan 0.000 0.501 171 S N 0.793 116.494 115.700 0.003 0.000 2.362 171 S HA -0.097 4.373 4.470 -0.000 0.000 0.221 171 S C 2.095 176.692 174.600 -0.005 0.000 1.032 171 S CA 0.575 58.789 58.200 0.024 0.000 0.973 171 S CB -0.324 62.903 63.200 0.044 0.000 0.849 171 S HN 0.120 nan 8.310 nan 0.000 0.465 172 L N 2.476 123.649 121.223 -0.084 0.000 2.012 172 L HA 0.001 4.341 4.340 -0.000 0.000 0.210 172 L C 2.520 179.378 176.870 -0.019 0.000 1.073 172 L CA 1.797 56.603 54.840 -0.058 0.000 0.748 172 L CB -1.376 40.578 42.059 -0.174 0.000 0.891 172 L HN 0.286 nan 8.230 nan 0.000 0.431 173 A N -1.145 121.523 122.820 -0.253 0.000 1.865 173 A HA -0.312 4.008 4.320 -0.000 0.000 0.217 173 A C 2.189 179.855 177.584 0.136 0.000 1.191 173 A CA 2.060 53.934 52.037 -0.272 0.000 0.623 173 A CB -0.750 17.888 19.000 -0.603 0.000 0.826 173 A HN 0.637 nan 8.150 nan 0.000 0.444 174 Q N -0.780 119.059 119.800 0.066 0.000 2.112 174 Q HA -0.196 4.144 4.340 -0.000 0.000 0.206 174 Q C 2.448 178.559 176.000 0.186 0.000 0.987 174 Q CA 1.683 57.563 55.803 0.128 0.000 0.858 174 Q CB -0.434 28.355 28.738 0.084 0.000 0.905 174 Q HN 0.714 nan 8.270 nan 0.000 0.420 175 A N 0.730 123.662 122.820 0.187 0.000 1.845 175 A HA -0.156 4.164 4.320 -0.000 0.000 0.215 175 A C 2.019 179.845 177.584 0.403 0.000 1.195 175 A CA 1.195 53.380 52.037 0.247 0.000 0.616 175 A CB -0.784 18.344 19.000 0.213 0.000 0.832 175 A HN 0.318 nan 8.150 nan 0.000 0.443 176 L N -0.465 121.006 121.223 0.414 0.000 2.353 176 L HA -0.153 4.187 4.340 -0.000 0.000 0.220 176 L C 2.769 179.962 176.870 0.539 0.000 1.133 176 L CA 0.661 55.808 54.840 0.511 0.000 0.798 176 L CB -0.327 42.022 42.059 0.482 0.000 0.922 176 L HN 0.455 nan 8.230 nan 0.000 0.445 177 A N -0.291 122.799 122.820 0.450 0.000 2.119 177 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 177 A C 2.150 179.851 177.584 0.196 0.000 1.152 177 A CA 0.831 53.042 52.037 0.290 0.000 0.708 177 A CB -0.192 18.968 19.000 0.266 0.000 0.805 177 A HN 0.316 nan 8.150 nan 0.000 0.460 178 K N -1.211 119.305 120.400 0.194 0.000 2.504 178 K HA 0.087 4.407 4.320 -0.000 0.000 0.195 178 K C -0.540 175.966 176.600 -0.157 0.000 1.036 178 K CA 0.240 56.524 56.287 -0.006 0.000 0.984 178 K CB -0.084 32.360 32.500 -0.094 0.000 0.788 178 K HN 0.500 nan 8.250 nan 0.000 0.488 179 F N 0.733 120.729 119.950 0.076 0.000 2.461 179 F HA 0.193 4.719 4.527 -0.000 0.000 0.337 179 F C 0.555 176.378 175.800 0.038 0.000 1.079 179 F CA -1.163 56.875 58.000 0.064 0.000 1.032 179 F CB 0.715 39.767 39.000 0.088 0.000 1.327 179 F HN -0.204 nan 8.300 nan 0.000 0.491 180 D N -0.147 120.399 120.400 0.243 0.000 2.225 180 D HA 0.407 5.046 4.640 -0.000 0.000 0.248 180 D C 0.823 177.178 176.300 0.091 0.000 1.096 180 D CA 0.769 54.841 54.000 0.121 0.000 0.863 180 D CB 1.293 42.149 40.800 0.093 0.000 1.156 180 D HN 0.732 nan 8.370 nan 0.000 0.450 181 G N 1.623 110.438 108.800 0.026 0.000 2.179 181 G HA2 -0.302 3.657 3.960 -0.000 0.000 0.260 181 G HA3 -0.302 3.657 3.960 -0.000 0.000 0.260 181 G C 0.556 175.440 174.900 -0.026 0.000 0.977 181 G CA 0.089 45.187 45.100 -0.005 0.000 0.641 181 G HN 0.650 nan 8.290 nan 0.000 0.533 182 C N 0.752 120.031 119.300 -0.035 0.000 2.642 182 C HA 0.491 4.951 4.460 -0.000 0.000 0.420 182 C C 0.937 175.790 174.990 -0.229 0.000 1.349 182 C CA 0.432 59.410 59.018 -0.067 0.000 1.821 182 C CB 0.537 28.271 27.740 -0.011 0.000 2.637 182 C HN 0.596 nan 8.230 nan 0.000 0.605 183 K N 3.536 123.870 120.400 -0.111 0.000 2.358 183 K HA 0.530 4.849 4.320 -0.000 0.000 0.260 183 K C -1.141 175.451 176.600 -0.012 0.000 0.956 183 K CA -0.220 55.966 56.287 -0.169 0.000 0.834 183 K CB 0.558 33.002 32.500 -0.093 0.000 1.102 183 K HN 0.669 nan 8.250 nan 0.000 0.431 184 F N 3.740 123.619 119.950 -0.117 0.000 2.399 184 F HA 0.327 4.854 4.527 -0.000 0.000 0.334 184 F C 0.620 176.165 175.800 -0.424 0.000 1.097 184 F CA -1.059 56.888 58.000 -0.089 0.000 1.076 184 F CB 1.138 40.158 39.000 0.033 0.000 1.162 184 F HN 0.403 nan 8.300 nan 0.000 0.495 185 H N 3.632 122.765 119.070 0.105 0.000 2.547 185 H HA 0.312 4.868 4.556 -0.000 0.000 0.342 185 H C -1.306 174.197 175.328 0.291 0.000 1.048 185 H CA -0.790 55.333 56.048 0.125 0.000 1.204 185 H CB 1.822 31.558 29.762 -0.044 0.000 1.493 185 H HN 0.352 nan 8.280 nan 0.000 0.511 186 F N 2.962 123.233 119.950 0.535 0.000 2.426 186 F HA 0.374 4.901 4.527 -0.000 0.000 0.348 186 F C -0.009 176.007 175.800 0.360 0.000 1.124 186 F CA -1.145 57.079 58.000 0.373 0.000 1.008 186 F CB 0.923 40.068 39.000 0.242 0.000 1.139 186 F HN 0.337 nan 8.300 nan 0.000 0.452 187 I N 3.361 124.225 120.570 0.491 0.000 2.420 187 I HA 0.719 4.889 4.170 -0.000 0.000 0.282 187 I C -0.273 176.028 176.117 0.306 0.000 1.019 187 I CA -0.119 61.441 61.300 0.434 0.000 1.130 187 I CB 1.308 39.555 38.000 0.411 0.000 1.262 187 I HN 0.678 nan 8.210 nan 0.000 0.454 188 A N 6.569 129.517 122.820 0.213 0.000 2.602 188 A HA 0.958 5.278 4.320 -0.000 0.000 0.290 188 A C -2.977 174.494 177.584 -0.188 0.000 1.114 188 A CA -1.539 50.339 52.037 -0.264 0.000 0.683 188 A CB 1.225 20.143 19.000 -0.136 0.000 1.281 188 A HN 0.337 nan 8.150 nan 0.000 0.416 189 P HA 0.182 nan 4.420 nan 0.000 0.269 189 P C -0.150 177.215 177.300 0.109 0.000 1.215 189 P CA -0.057 63.083 63.100 0.067 0.000 0.780 189 P CB 0.505 32.272 31.700 0.112 0.000 0.898 190 D N 1.506 121.996 120.400 0.151 0.000 2.133 190 D HA -0.192 4.448 4.640 -0.000 0.000 0.195 190 D C 1.767 178.125 176.300 0.096 0.000 0.997 190 D CA 1.952 56.019 54.000 0.112 0.000 0.840 190 D CB -0.619 40.244 40.800 0.106 0.000 0.947 190 D HN 0.408 nan 8.370 nan 0.000 0.452 191 A N -0.059 122.854 122.820 0.155 0.000 2.168 191 A HA 0.003 4.323 4.320 -0.000 0.000 0.215 191 A C 1.657 179.275 177.584 0.057 0.000 1.152 191 A CA 0.518 52.641 52.037 0.143 0.000 0.716 191 A CB -0.184 18.985 19.000 0.283 0.000 0.794 191 A HN 0.237 nan 8.150 nan 0.000 0.465 192 L N -0.172 121.073 121.223 0.036 0.000 3.168 192 L HA 0.388 4.728 4.340 -0.000 0.000 0.277 192 L C 0.664 177.465 176.870 -0.115 0.000 1.308 192 L CA -0.565 54.244 54.840 -0.052 0.000 0.976 192 L CB 0.196 42.243 42.059 -0.020 0.000 1.383 192 L HN 0.286 nan 8.230 nan 0.000 0.572 193 A N 0.507 123.261 122.820 -0.109 0.000 2.386 193 A HA 0.342 4.662 4.320 -0.000 0.000 0.246 193 A C 0.166 177.590 177.584 -0.267 0.000 1.089 193 A CA -0.339 51.613 52.037 -0.141 0.000 0.790 193 A CB 0.301 19.250 19.000 -0.085 0.000 1.042 193 A HN 0.349 nan 8.150 nan 0.000 0.497 194 M N 1.571 120.933 119.600 -0.397 0.000 2.252 194 M HA 0.267 4.746 4.480 -0.000 0.000 0.348 194 M C -2.203 173.812 176.300 -0.476 0.000 1.334 194 M CA -1.620 53.328 55.300 -0.588 0.000 1.071 194 M CB -0.219 31.738 32.600 -1.072 0.000 1.763 194 M HN 0.302 nan 8.290 nan 0.000 0.452 195 P HA -0.049 nan 4.420 nan 0.000 0.262 195 P C 0.233 177.267 177.300 -0.442 0.000 1.182 195 P CA 0.070 62.870 63.100 -0.500 0.000 0.761 195 P CB 0.318 31.541 31.700 -0.795 0.000 0.795 196 E N 4.023 124.085 120.200 -0.229 0.000 2.136 196 E HA -0.298 4.052 4.350 -0.000 0.000 0.202 196 E C 1.684 178.217 176.600 -0.112 0.000 1.019 196 E CA 2.214 58.539 56.400 -0.125 0.000 0.819 196 E CB -1.506 28.172 29.700 -0.036 0.000 0.739 196 E HN 0.717 nan 8.360 nan 0.000 0.458 197 Y N 0.638 120.854 120.300 -0.139 0.000 2.293 197 Y HA 0.003 4.553 4.550 -0.000 0.000 0.291 197 Y C 2.374 178.195 175.900 -0.132 0.000 1.137 197 Y CA 0.847 58.876 58.100 -0.118 0.000 1.202 197 Y CB -0.278 38.110 38.460 -0.120 0.000 0.990 197 Y HN -0.135 nan 8.280 nan 0.000 0.537 198 I N 0.336 120.387 120.570 -0.865 0.000 2.315 198 I HA -0.254 3.916 4.170 -0.000 0.000 0.248 198 I C 2.407 178.345 176.117 -0.299 0.000 1.117 198 I CA 0.964 61.882 61.300 -0.636 0.000 1.404 198 I CB -1.412 36.083 38.000 -0.841 0.000 1.071 198 I HN 0.457 nan 8.210 nan 0.000 0.419 199 C N 0.966 120.081 119.300 -0.309 0.000 2.425 199 C HA -0.152 4.308 4.460 -0.000 0.000 0.277 199 C C 2.448 177.464 174.990 0.045 0.000 1.280 199 C CA 0.555 59.450 59.018 -0.206 0.000 1.744 199 C CB -0.909 26.698 27.740 -0.222 0.000 1.989 199 C HN 0.507 nan 8.230 nan 0.000 0.491 200 D N 0.678 121.092 120.400 0.024 0.000 2.084 200 D HA -0.126 4.513 4.640 -0.000 0.000 0.194 200 D C 2.086 178.431 176.300 0.076 0.000 0.990 200 D CA 1.051 55.092 54.000 0.069 0.000 0.826 200 D CB -0.604 40.232 40.800 0.060 0.000 0.971 200 D HN 0.574 nan 8.370 nan 0.000 0.453 201 E N 0.382 120.617 120.200 0.059 0.000 2.065 201 E HA -0.191 4.158 4.350 -0.000 0.000 0.201 201 E C 2.428 179.084 176.600 0.093 0.000 1.016 201 E CA 0.833 57.275 56.400 0.070 0.000 0.818 201 E CB -0.243 29.494 29.700 0.061 0.000 0.749 201 E HN 0.284 nan 8.360 nan 0.000 0.453 202 L N 0.954 122.251 121.223 0.124 0.000 2.079 202 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 202 L C 2.139 179.111 176.870 0.170 0.000 1.081 202 L CA 1.022 55.975 54.840 0.189 0.000 0.752 202 L CB -0.484 41.766 42.059 0.318 0.000 0.896 202 L HN 0.063 nan 8.230 nan 0.000 0.433 203 D N -0.168 120.346 120.400 0.190 0.000 2.097 203 D HA -0.158 4.482 4.640 -0.000 0.000 0.195 203 D C 2.181 178.518 176.300 0.061 0.000 0.989 203 D CA 0.945 55.012 54.000 0.112 0.000 0.827 203 D CB -0.153 40.716 40.800 0.115 0.000 0.966 203 D HN 0.245 nan 8.370 nan 0.000 0.456 204 E N 0.475 120.713 120.200 0.063 0.000 2.160 204 E HA -0.178 4.172 4.350 -0.000 0.000 0.195 204 E C 1.419 178.040 176.600 0.036 0.000 0.991 204 E CA 0.725 57.151 56.400 0.043 0.000 0.810 204 E CB -0.239 29.487 29.700 0.044 0.000 0.742 204 E HN 0.395 nan 8.360 nan 0.000 0.466 205 Q N 0.478 120.305 119.800 0.046 0.000 2.201 205 Q HA 0.089 4.429 4.340 -0.000 0.000 0.217 205 Q C -0.770 175.239 176.000 0.015 0.000 0.860 205 Q CA -0.225 55.598 55.803 0.035 0.000 0.984 205 Q CB 0.109 28.879 28.738 0.053 0.000 1.095 205 Q HN 0.116 nan 8.270 nan 0.000 0.477 206 N N 0.646 119.349 118.700 0.005 0.000 2.699 206 N HA -0.231 4.508 4.740 -0.000 0.000 0.256 206 N C -1.158 174.322 175.510 -0.050 0.000 0.993 206 N CA 1.090 54.127 53.050 -0.022 0.000 0.759 206 N CB -0.945 37.530 38.487 -0.020 0.000 0.906 206 N HN 0.381 nan 8.380 nan 0.000 0.541 207 I N 0.346 120.880 120.570 -0.060 0.000 2.436 207 I HA 0.115 4.285 4.170 -0.000 0.000 0.289 207 I C 0.371 176.387 176.117 -0.167 0.000 1.010 207 I CA -0.435 60.781 61.300 -0.141 0.000 1.098 207 I CB 1.836 39.717 38.000 -0.198 0.000 1.266 207 I HN -0.081 nan 8.210 nan 0.000 0.434 208 S N 5.856 121.419 115.700 -0.229 0.000 2.516 208 S HA 0.262 4.732 4.470 -0.000 0.000 0.282 208 S C -0.855 173.602 174.600 -0.238 0.000 1.286 208 S CA -0.034 58.006 58.200 -0.266 0.000 1.066 208 S CB -0.069 62.999 63.200 -0.220 0.000 0.884 208 S HN 0.440 nan 8.310 nan 0.000 0.491 209 Y N 0.516 120.692 120.300 -0.206 0.000 2.576 209 Y HA 0.894 5.444 4.550 -0.000 0.000 0.346 209 Y C -0.535 175.216 175.900 -0.249 0.000 1.018 209 Y CA -1.459 56.460 58.100 -0.301 0.000 1.050 209 Y CB 1.113 39.397 38.460 -0.293 0.000 1.280 209 Y HN 0.628 nan 8.280 nan 0.000 0.474 210 A N 0.784 123.562 122.820 -0.072 0.000 2.604 210 A HA 0.716 5.036 4.320 -0.000 0.000 0.295 210 A C -1.263 176.303 177.584 -0.030 0.000 1.067 210 A CA -0.840 51.149 52.037 -0.080 0.000 0.683 210 A CB 1.183 20.040 19.000 -0.237 0.000 1.281 210 A HN 0.795 nan 8.150 nan 0.000 0.407 211 T N 1.015 115.511 114.554 -0.097 0.000 2.902 211 T HA 0.696 5.046 4.350 -0.000 0.000 0.283 211 T C -1.091 173.432 174.700 -0.296 0.000 1.009 211 T CA 0.121 62.254 62.100 0.055 0.000 1.051 211 T CB 0.514 69.473 68.868 0.152 0.000 0.999 211 T HN 0.412 nan 8.240 nan 0.000 0.474 212 Y N -0.784 119.635 120.300 0.198 0.000 2.545 212 Y HA 0.597 5.147 4.550 -0.000 0.000 0.348 212 Y C 0.980 176.978 175.900 0.163 0.000 1.002 212 Y CA -1.419 56.776 58.100 0.158 0.000 1.039 212 Y CB 1.417 39.968 38.460 0.152 0.000 1.271 212 Y HN 0.686 nan 8.280 nan 0.000 0.467 213 A N 0.828 123.802 122.820 0.257 0.000 1.970 213 A HA 0.132 4.452 4.320 -0.000 0.000 0.216 213 A C 0.653 178.311 177.584 0.124 0.000 1.170 213 A CA 1.400 53.538 52.037 0.167 0.000 0.645 213 A CB -0.454 18.604 19.000 0.098 0.000 0.816 213 A HN 0.612 nan 8.150 nan 0.000 0.447 214 S N -2.409 113.372 115.700 0.135 0.000 2.632 214 S HA 0.645 5.115 4.470 -0.000 0.000 0.289 214 S C 0.550 175.194 174.600 0.073 0.000 1.115 214 S CA -0.525 57.706 58.200 0.052 0.000 0.889 214 S CB 1.046 64.249 63.200 0.006 0.000 1.116 214 S HN 0.107 nan 8.310 nan 0.000 0.486 215 I N 1.092 121.682 120.570 0.034 0.000 2.353 215 I HA -0.109 4.061 4.170 -0.000 0.000 0.248 215 I C 2.208 178.308 176.117 -0.029 0.000 1.119 215 I CA 1.000 62.310 61.300 0.017 0.000 1.417 215 I CB -0.281 37.733 38.000 0.023 0.000 1.078 215 I HN 0.685 nan 8.210 nan 0.000 0.421 216 E N 0.973 121.162 120.200 -0.019 0.000 2.047 216 E HA -0.282 4.068 4.350 -0.000 0.000 0.191 216 E C 1.828 178.415 176.600 -0.022 0.000 0.987 216 E CA 1.099 57.490 56.400 -0.016 0.000 0.799 216 E CB -0.775 28.926 29.700 0.003 0.000 0.752 216 E HN 0.540 nan 8.360 nan 0.000 0.449 217 E N 1.005 121.200 120.200 -0.008 0.000 2.172 217 E HA -0.249 4.101 4.350 -0.000 0.000 0.213 217 E C 1.907 178.458 176.600 -0.081 0.000 1.051 217 E CA 2.703 59.102 56.400 -0.002 0.000 0.860 217 E CB 0.045 29.787 29.700 0.069 0.000 0.755 217 E HN 0.240 nan 8.360 nan 0.000 0.462 218 V N -2.707 117.098 119.914 -0.181 0.000 3.621 218 V HA 0.108 4.228 4.120 -0.000 0.000 0.285 218 V C 1.947 177.870 176.094 -0.286 0.000 1.346 218 V CA 0.350 62.445 62.300 -0.342 0.000 1.104 218 V CB 0.620 32.064 31.823 -0.631 0.000 0.913 218 V HN 0.103 nan 8.190 nan 0.000 0.432 219 V N 1.218 121.023 119.914 -0.180 0.000 2.343 219 V HA -0.076 4.044 4.120 -0.000 0.000 0.247 219 V C 0.419 176.421 176.094 -0.154 0.000 1.051 219 V CA 2.829 65.028 62.300 -0.167 0.000 1.036 219 V CB -1.539 30.214 31.823 -0.117 0.000 0.654 219 V HN 0.517 nan 8.190 nan 0.000 0.451 220 P HA -0.144 nan 4.420 nan 0.000 0.218 220 P C 1.195 178.427 177.300 -0.113 0.000 1.146 220 P CA 1.255 64.302 63.100 -0.089 0.000 0.813 220 P CB -0.023 31.626 31.700 -0.084 0.000 0.778 221 E N -1.585 118.521 120.200 -0.157 0.000 2.474 221 E HA 0.123 4.473 4.350 -0.000 0.000 0.195 221 E C 0.569 177.051 176.600 -0.196 0.000 1.039 221 E CA -0.086 56.222 56.400 -0.152 0.000 0.881 221 E CB 0.061 29.672 29.700 -0.148 0.000 0.970 221 E HN 0.301 nan 8.360 nan 0.000 0.486 222 I N 1.780 122.207 120.570 -0.238 0.000 2.392 222 I HA 0.052 4.222 4.170 -0.000 0.000 0.295 222 I C 1.007 177.026 176.117 -0.163 0.000 0.985 222 I CA -0.120 61.029 61.300 -0.251 0.000 1.221 222 I CB 1.580 39.385 38.000 -0.325 0.000 1.366 222 I HN -0.243 nan 8.210 nan 0.000 0.467 223 D N 4.203 124.531 120.400 -0.120 0.000 2.262 223 D HA 0.120 4.759 4.640 -0.000 0.000 0.212 223 D C -0.128 176.115 176.300 -0.094 0.000 0.964 223 D CA 1.122 55.067 54.000 -0.092 0.000 0.875 223 D CB 0.658 41.423 40.800 -0.059 0.000 0.996 223 D HN 0.152 nan 8.370 nan 0.000 0.497 224 V N 1.755 121.612 119.914 -0.095 0.000 2.638 224 V HA 0.342 4.462 4.120 -0.000 0.000 0.306 224 V C -0.539 175.492 176.094 -0.105 0.000 1.052 224 V CA -0.737 61.514 62.300 -0.082 0.000 0.885 224 V CB 3.107 34.893 31.823 -0.061 0.000 0.999 224 V HN 0.009 nan 8.190 nan 0.000 0.424 225 L N 4.771 125.955 121.223 -0.065 0.000 2.316 225 L HA 0.551 4.891 4.340 -0.000 0.000 0.280 225 L C -1.646 175.223 176.870 -0.001 0.000 1.006 225 L CA -0.659 54.149 54.840 -0.054 0.000 0.836 225 L CB 1.197 43.227 42.059 -0.048 0.000 1.221 225 L HN 0.762 nan 8.230 nan 0.000 0.418 226 Y N 5.857 126.073 120.300 -0.140 0.000 2.417 226 Y HA 0.398 4.948 4.550 -0.000 0.000 0.336 226 Y C -0.214 175.665 175.900 -0.034 0.000 0.961 226 Y CA -0.752 57.299 58.100 -0.081 0.000 1.215 226 Y CB 0.939 39.327 38.460 -0.120 0.000 1.120 226 Y HN 0.433 nan 8.280 nan 0.000 0.499 227 M N 5.844 125.303 119.600 -0.236 0.000 2.157 227 M HA 0.290 4.770 4.480 -0.000 0.000 0.354 227 M C 0.164 176.135 176.300 -0.548 0.000 1.170 227 M CA -0.273 54.890 55.300 -0.229 0.000 1.060 227 M CB 1.107 33.616 32.600 -0.152 0.000 1.615 227 M HN 0.681 nan 8.290 nan 0.000 0.460 228 T N 1.178 115.570 114.554 -0.270 0.000 2.889 228 T HA 0.738 5.088 4.350 -0.000 0.000 0.278 228 T C 0.051 174.631 174.700 -0.200 0.000 0.995 228 T CA -1.127 60.791 62.100 -0.305 0.000 0.966 228 T CB 1.251 70.095 68.868 -0.039 0.000 1.237 228 T HN 0.688 nan 8.240 nan 0.000 0.591 229 R N 0.197 120.666 120.500 -0.053 0.000 2.346 229 R HA 0.615 4.955 4.340 -0.000 0.000 0.311 229 R C -1.168 175.188 176.300 0.094 0.000 0.983 229 R CA -0.900 55.256 56.100 0.093 0.000 0.880 229 R CB 1.064 31.446 30.300 0.137 0.000 1.100 229 R HN 0.393 nan 8.270 nan 0.000 0.453 230 V N 3.733 123.737 119.914 0.150 0.000 2.240 230 V HA 0.095 4.215 4.120 -0.000 0.000 0.265 230 V C 0.124 176.392 176.094 0.290 0.000 1.073 230 V CA -0.696 61.716 62.300 0.187 0.000 0.857 230 V CB 0.560 32.493 31.823 0.184 0.000 1.114 230 V HN 0.633 nan 8.190 nan 0.000 0.469 231 Q N 2.651 122.558 119.800 0.179 0.000 2.417 231 Q HA 0.285 4.625 4.340 -0.000 0.000 0.241 231 Q C 1.221 177.290 176.000 0.115 0.000 1.008 231 Q CA -0.014 55.856 55.803 0.113 0.000 0.901 231 Q CB 1.330 30.082 28.738 0.023 0.000 1.259 231 Q HN 0.591 nan 8.270 nan 0.000 0.489 232 K N 1.407 121.769 120.400 -0.064 0.000 2.103 232 K HA -0.152 4.168 4.320 -0.000 0.000 0.204 232 K C 1.552 178.133 176.600 -0.032 0.000 1.052 232 K CA 1.387 57.558 56.287 -0.194 0.000 0.945 232 K CB 0.058 32.331 32.500 -0.378 0.000 0.722 232 K HN 0.645 nan 8.250 nan 0.000 0.443 233 E N 1.399 121.562 120.200 -0.061 0.000 2.169 233 E HA -0.231 4.118 4.350 -0.000 0.000 0.202 233 E C 1.739 178.272 176.600 -0.111 0.000 1.016 233 E CA 1.126 57.479 56.400 -0.078 0.000 0.817 233 E CB -0.238 29.398 29.700 -0.106 0.000 0.736 233 E HN 0.074 nan 8.360 nan 0.000 0.462 234 R N 0.016 120.415 120.500 -0.167 0.000 2.307 234 R HA 0.172 4.512 4.340 -0.000 0.000 0.199 234 R C 0.037 175.930 176.300 -0.678 0.000 1.000 234 R CA 0.553 56.391 56.100 -0.436 0.000 1.023 234 R CB -0.310 29.672 30.300 -0.531 0.000 0.908 234 R HN 0.252 nan 8.270 nan 0.000 0.473 235 F N -0.814 119.179 119.950 0.072 0.000 2.980 235 F HA 0.223 4.750 4.527 -0.000 0.000 0.335 235 F C 0.643 176.484 175.800 0.069 0.000 1.210 235 F CA -1.526 56.527 58.000 0.088 0.000 0.986 235 F CB 0.335 39.419 39.000 0.140 0.000 1.469 235 F HN -0.187 nan 8.300 nan 0.000 0.519 236 D N -0.040 120.546 120.400 0.311 0.000 2.539 236 D HA 0.178 4.818 4.640 -0.000 0.000 0.276 236 D C 0.724 177.151 176.300 0.212 0.000 1.206 236 D CA -0.187 53.928 54.000 0.191 0.000 1.081 236 D CB 0.886 41.766 40.800 0.134 0.000 1.142 236 D HN 0.569 nan 8.370 nan 0.000 0.595 237 E N -0.438 119.850 120.200 0.147 0.000 2.017 237 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 237 E C 2.068 178.769 176.600 0.169 0.000 0.997 237 E CA 2.957 59.445 56.400 0.146 0.000 0.804 237 E CB -0.840 28.914 29.700 0.090 0.000 0.757 237 E HN 0.645 nan 8.360 nan 0.000 0.448 238 T N -1.080 113.564 114.554 0.149 0.000 2.737 238 T HA -0.232 4.118 4.350 -0.000 0.000 0.269 238 T C 1.710 176.582 174.700 0.287 0.000 1.040 238 T CA 1.809 64.026 62.100 0.196 0.000 1.142 238 T CB -0.388 68.598 68.868 0.197 0.000 0.861 238 T HN 0.251 nan 8.240 nan 0.000 0.456 239 E N -0.524 119.777 120.200 0.169 0.000 2.028 239 E HA -0.079 4.271 4.350 -0.000 0.000 0.191 239 E C 1.923 178.445 176.600 -0.131 0.000 0.988 239 E CA 1.380 57.783 56.400 0.004 0.000 0.799 239 E CB -0.376 29.311 29.700 -0.021 0.000 0.755 239 E HN 0.718 nan 8.360 nan 0.000 0.447 240 Y N 2.143 122.378 120.300 -0.108 0.000 2.053 240 Y HA -0.344 4.206 4.550 -0.000 0.000 0.277 240 Y C 2.524 178.403 175.900 -0.036 0.000 1.159 240 Y CA 1.914 59.976 58.100 -0.064 0.000 1.125 240 Y CB -0.106 38.413 38.460 0.099 0.000 0.969 240 Y HN -0.002 nan 8.280 nan 0.000 0.492 241 Q N -0.145 119.694 119.800 0.063 0.000 2.062 241 Q HA -0.282 4.058 4.340 -0.000 0.000 0.209 241 Q C 2.113 177.997 176.000 -0.193 0.000 0.996 241 Q CA 2.467 58.223 55.803 -0.078 0.000 0.859 241 Q CB -1.000 27.691 28.738 -0.078 0.000 0.920 241 Q HN 0.737 nan 8.270 nan 0.000 0.415 242 H N -0.397 118.603 119.070 -0.116 0.000 2.321 242 H HA -0.112 4.444 4.556 -0.000 0.000 0.300 242 H C 2.165 177.398 175.328 -0.159 0.000 1.087 242 H CA 2.650 58.627 56.048 -0.118 0.000 1.319 242 H CB -0.069 29.635 29.762 -0.096 0.000 1.379 242 H HN 0.313 nan 8.280 nan 0.000 0.501 243 M N 1.235 120.769 119.600 -0.110 0.000 2.388 243 M HA 0.021 4.501 4.480 -0.000 0.000 0.265 243 M C 2.168 178.453 176.300 -0.024 0.000 1.088 243 M CA 1.659 56.915 55.300 -0.074 0.000 1.134 243 M CB -0.555 31.926 32.600 -0.199 0.000 1.384 243 M HN 0.485 nan 8.290 nan 0.000 0.447 244 K N 1.531 121.773 120.400 -0.263 0.000 2.103 244 K HA -0.032 4.288 4.320 -0.000 0.000 0.207 244 K C 2.280 178.823 176.600 -0.094 0.000 1.048 244 K CA 2.037 58.173 56.287 -0.251 0.000 0.930 244 K CB -1.231 30.911 32.500 -0.597 0.000 0.716 244 K HN 0.543 nan 8.250 nan 0.000 0.444 245 A N 1.697 124.435 122.820 -0.136 0.000 1.884 245 A HA -0.133 4.186 4.320 -0.000 0.000 0.219 245 A C 2.496 179.973 177.584 -0.179 0.000 1.197 245 A CA 1.995 53.956 52.037 -0.126 0.000 0.637 245 A CB -1.522 17.407 19.000 -0.117 0.000 0.827 245 A HN 0.589 nan 8.150 nan 0.000 0.450 246 G N -2.924 105.665 108.800 -0.352 0.000 3.026 246 G HA2 0.272 4.231 3.960 -0.000 0.000 0.208 246 G HA3 0.272 4.231 3.960 -0.000 0.000 0.208 246 G C 0.517 174.937 174.900 -0.801 0.000 1.169 246 G CA 0.308 45.062 45.100 -0.576 0.000 0.788 246 G HN 0.456 nan 8.290 nan 0.000 0.533 247 F N -0.030 119.915 119.950 -0.008 0.000 2.735 247 F HA 0.474 5.001 4.527 -0.000 0.000 0.308 247 F C 0.389 176.198 175.800 0.014 0.000 1.112 247 F CA -0.700 57.309 58.000 0.016 0.000 1.235 247 F CB 0.711 39.728 39.000 0.028 0.000 1.027 247 F HN -0.094 nan 8.300 nan 0.000 0.528 248 I N 1.814 122.434 120.570 0.084 0.000 2.359 248 I HA 0.249 4.418 4.170 -0.000 0.000 0.294 248 I C -0.653 175.487 176.117 0.039 0.000 0.987 248 I CA -1.042 60.296 61.300 0.064 0.000 1.225 248 I CB 1.680 39.700 38.000 0.033 0.000 1.366 248 I HN -0.071 nan 8.210 nan 0.000 0.466 249 L N 6.341 127.591 121.223 0.045 0.000 2.292 249 L HA 0.443 4.783 4.340 -0.000 0.000 0.284 249 L C -0.163 176.725 176.870 0.030 0.000 1.065 249 L CA 0.748 55.608 54.840 0.034 0.000 0.806 249 L CB 1.127 43.210 42.059 0.041 0.000 1.175 249 L HN 0.577 nan 8.230 nan 0.000 0.431 250 S N 2.586 118.301 115.700 0.026 0.000 2.677 250 S HA 0.649 5.119 4.470 -0.000 0.000 0.304 250 S C 0.939 175.565 174.600 0.042 0.000 1.108 250 S CA -0.172 58.047 58.200 0.031 0.000 0.944 250 S CB 1.645 64.855 63.200 0.016 0.000 1.127 250 S HN 0.812 nan 8.310 nan 0.000 0.511 251 A N 1.380 124.231 122.820 0.052 0.000 1.978 251 A HA -0.116 4.204 4.320 -0.000 0.000 0.220 251 A C 2.175 179.780 177.584 0.035 0.000 1.170 251 A CA 2.238 54.313 52.037 0.064 0.000 0.636 251 A CB -1.173 17.861 19.000 0.056 0.000 0.810 251 A HN 0.902 nan 8.150 nan 0.000 0.448 252 S N -0.398 115.308 115.700 0.009 0.000 2.423 252 S HA -0.108 4.362 4.470 -0.000 0.000 0.231 252 S C 1.903 176.482 174.600 -0.034 0.000 1.014 252 S CA 1.400 59.589 58.200 -0.019 0.000 0.965 252 S CB -0.661 62.528 63.200 -0.018 0.000 0.785 252 S HN 0.463 nan 8.310 nan 0.000 0.495 253 S N 2.224 117.913 115.700 -0.018 0.000 2.400 253 S HA 0.102 4.572 4.470 -0.000 0.000 0.232 253 S C 1.429 175.999 174.600 -0.049 0.000 1.025 253 S CA 1.163 59.347 58.200 -0.026 0.000 0.993 253 S CB -0.500 62.692 63.200 -0.013 0.000 0.808 253 S HN 0.528 nan 8.310 nan 0.000 0.478 254 L N 1.073 122.272 121.223 -0.040 0.000 2.653 254 L HA 0.238 4.578 4.340 -0.000 0.000 0.231 254 L C 1.860 178.681 176.870 -0.083 0.000 1.153 254 L CA -0.040 54.751 54.840 -0.082 0.000 0.933 254 L CB -0.210 41.848 42.059 -0.001 0.000 1.175 254 L HN 0.144 nan 8.230 nan 0.000 0.473 255 V N -0.009 119.823 119.914 -0.136 0.000 2.568 255 V HA -0.249 3.871 4.120 -0.000 0.000 0.253 255 V C 1.457 177.345 176.094 -0.344 0.000 1.072 255 V CA 1.645 63.795 62.300 -0.250 0.000 1.084 255 V CB -0.434 31.159 31.823 -0.384 0.000 0.676 255 V HN 0.556 nan 8.190 nan 0.000 0.469 256 H N -0.110 118.932 119.070 -0.046 0.000 2.490 256 H HA 0.559 5.115 4.556 -0.000 0.000 0.285 256 H C 0.553 175.813 175.328 -0.112 0.000 1.127 256 H CA 0.201 56.213 56.048 -0.059 0.000 0.993 256 H CB -0.157 29.572 29.762 -0.055 0.000 1.653 256 H HN 0.520 nan 8.280 nan 0.000 0.557 257 A N 1.212 123.970 122.820 -0.103 0.000 2.386 257 A HA 0.215 4.535 4.320 -0.000 0.000 0.248 257 A C 0.607 178.100 177.584 -0.152 0.000 1.082 257 A CA -0.392 51.474 52.037 -0.286 0.000 0.789 257 A CB 0.752 19.234 19.000 -0.864 0.000 1.025 257 A HN 0.252 nan 8.150 nan 0.000 0.490 258 K N 2.282 122.588 120.400 -0.157 0.000 2.326 258 K HA 0.176 4.496 4.320 -0.000 0.000 0.275 258 K C -1.670 174.925 176.600 -0.008 0.000 1.018 258 K CA -1.401 54.844 56.287 -0.069 0.000 0.962 258 K CB 0.689 33.145 32.500 -0.073 0.000 0.953 258 K HN 0.471 nan 8.250 nan 0.000 0.475 259 P HA -0.169 nan 4.420 nan 0.000 0.225 259 P C 0.306 177.676 177.300 0.117 0.000 1.148 259 P CA 1.263 64.445 63.100 0.137 0.000 0.779 259 P CB 0.077 31.817 31.700 0.067 0.000 0.780 260 N N -0.578 118.145 118.700 0.038 0.000 2.270 260 N HA 0.000 4.740 4.740 -0.000 0.000 0.198 260 N C 0.435 175.935 175.510 -0.015 0.000 1.117 260 N CA -0.223 52.825 53.050 -0.004 0.000 0.845 260 N CB -0.184 38.278 38.487 -0.042 0.000 0.980 260 N HN 0.122 nan 8.380 nan 0.000 0.486 261 L N 1.692 122.917 121.223 0.003 0.000 2.462 261 L HA 0.169 4.509 4.340 -0.000 0.000 0.272 261 L C -0.587 176.302 176.870 0.030 0.000 1.166 261 L CA 0.604 55.399 54.840 -0.075 0.000 0.880 261 L CB 0.523 42.401 42.059 -0.301 0.000 1.142 261 L HN 0.008 nan 8.230 nan 0.000 0.473 262 K N 5.063 125.445 120.400 -0.030 0.000 2.358 262 K HA 0.354 4.673 4.320 -0.000 0.000 0.260 262 K C -0.872 175.751 176.600 0.037 0.000 0.956 262 K CA -0.663 55.623 56.287 -0.003 0.000 0.834 262 K CB 2.207 34.614 32.500 -0.155 0.000 1.102 262 K HN 0.401 nan 8.250 nan 0.000 0.431 263 V N 4.796 124.778 119.914 0.113 0.000 2.455 263 V HA 0.145 4.265 4.120 -0.000 0.000 0.273 263 V C 0.096 176.306 176.094 0.194 0.000 1.045 263 V CA -0.519 61.868 62.300 0.144 0.000 0.976 263 V CB 0.501 32.465 31.823 0.236 0.000 0.993 263 V HN 0.435 nan 8.190 nan 0.000 0.475 264 L N 4.942 126.221 121.223 0.093 0.000 2.330 264 L HA 0.711 5.050 4.340 -0.000 0.000 0.271 264 L C -0.259 176.512 176.870 -0.166 0.000 1.013 264 L CA -0.396 54.454 54.840 0.017 0.000 0.816 264 L CB 1.534 43.567 42.059 -0.044 0.000 1.287 264 L HN 0.682 nan 8.230 nan 0.000 0.435 265 H N 2.872 121.764 119.070 -0.297 0.000 3.087 265 H HA 0.308 4.864 4.556 -0.000 0.000 0.348 265 H C -2.479 172.679 175.328 -0.283 0.000 1.092 265 H CA -1.214 54.589 56.048 -0.410 0.000 1.285 265 H CB 3.063 32.588 29.762 -0.395 0.000 1.875 265 H HN 0.302 nan 8.280 nan 0.000 0.512 266 P HA 0.058 nan 4.420 nan 0.000 0.233 266 P C -0.127 177.280 177.300 0.179 0.000 1.167 266 P CA 0.264 63.428 63.100 0.107 0.000 0.770 266 P CB 0.982 32.758 31.700 0.127 0.000 0.837 267 L N -1.953 119.447 121.223 0.295 0.000 0.588 267 L HA -0.102 4.238 4.340 -0.000 0.000 0.356 267 L C -2.284 174.651 176.870 0.108 0.000 1.005 267 L CA -0.784 54.087 54.840 0.053 0.000 1.223 267 L CB -1.601 40.462 42.059 0.007 0.000 0.021 267 L HN 0.080 nan 8.230 nan 0.000 0.093 268 P HA 0.327 nan 4.420 nan 0.000 0.278 268 P C -1.454 175.760 177.300 -0.144 0.000 1.266 268 P CA -0.428 62.650 63.100 -0.035 0.000 0.807 268 P CB 1.362 33.066 31.700 0.007 0.000 1.094 269 R N 1.019 121.356 120.500 -0.272 0.000 2.575 269 R HA 0.465 4.805 4.340 -0.000 0.000 0.293 269 R C -1.094 175.110 176.300 -0.161 0.000 0.983 269 R CA -0.610 55.248 56.100 -0.402 0.000 0.887 269 R CB 1.721 31.516 30.300 -0.841 0.000 1.184 269 R HN 0.379 nan 8.270 nan 0.000 0.445 270 V N 2.904 122.779 119.914 -0.064 0.000 4.566 270 V HA 0.170 4.290 4.120 -0.000 0.000 0.178 270 V C 0.797 176.892 176.094 0.001 0.000 1.015 270 V CA 1.209 63.501 62.300 -0.013 0.000 1.443 270 V CB 0.690 32.524 31.823 0.018 0.000 2.066 270 V HN 0.898 nan 8.190 nan 0.000 0.437 271 D N -0.143 120.286 120.400 0.048 0.000 2.354 271 D HA -0.087 4.552 4.640 -0.000 0.000 0.209 271 D C 1.658 177.989 176.300 0.052 0.000 1.015 271 D CA 0.936 54.968 54.000 0.053 0.000 0.867 271 D CB -0.404 40.446 40.800 0.083 0.000 0.933 271 D HN 0.815 nan 8.370 nan 0.000 0.520 272 E N 0.952 121.192 120.200 0.066 0.000 2.150 272 E HA -0.108 4.241 4.350 -0.000 0.000 0.193 272 E C 0.660 177.289 176.600 0.048 0.000 0.985 272 E CA 0.577 57.032 56.400 0.091 0.000 0.814 272 E CB -0.022 29.771 29.700 0.156 0.000 0.752 272 E HN 0.328 nan 8.360 nan 0.000 0.466 273 I N 1.630 122.183 120.570 -0.029 0.000 2.389 273 I HA 0.338 4.508 4.170 -0.000 0.000 0.288 273 I C -0.108 175.979 176.117 -0.049 0.000 0.999 273 I CA -0.995 60.261 61.300 -0.073 0.000 1.129 273 I CB 1.771 39.619 38.000 -0.254 0.000 1.288 273 I HN 0.017 nan 8.210 nan 0.000 0.444 274 A N 4.222 127.044 122.820 0.003 0.000 2.407 274 A HA 0.219 4.539 4.320 -0.000 0.000 0.248 274 A C 1.316 178.929 177.584 0.049 0.000 1.082 274 A CA -0.052 51.999 52.037 0.024 0.000 0.785 274 A CB 0.343 19.361 19.000 0.031 0.000 1.020 274 A HN 0.830 nan 8.150 nan 0.000 0.489 275 T N 0.990 115.577 114.554 0.055 0.000 2.721 275 T HA -0.195 4.155 4.350 -0.000 0.000 0.268 275 T C 1.321 176.077 174.700 0.094 0.000 1.038 275 T CA 2.346 64.496 62.100 0.083 0.000 1.145 275 T CB -0.462 68.443 68.868 0.061 0.000 0.858 275 T HN 0.940 nan 8.240 nan 0.000 0.459 276 D N 0.715 121.157 120.400 0.071 0.000 2.371 276 D HA -0.024 4.616 4.640 -0.000 0.000 0.221 276 D C 1.709 178.059 176.300 0.083 0.000 0.986 276 D CA 0.280 54.318 54.000 0.064 0.000 0.899 276 D CB -0.624 40.202 40.800 0.043 0.000 0.902 276 D HN 0.314 nan 8.370 nan 0.000 0.530 277 V N 0.816 120.802 119.914 0.120 0.000 2.591 277 V HA -0.158 3.962 4.120 -0.000 0.000 0.249 277 V C 1.675 177.876 176.094 0.178 0.000 1.053 277 V CA 1.502 63.900 62.300 0.163 0.000 1.068 277 V CB -0.402 31.544 31.823 0.205 0.000 0.689 277 V HN 0.045 nan 8.190 nan 0.000 0.462 278 D N 0.588 121.112 120.400 0.207 0.000 2.116 278 D HA -0.193 4.447 4.640 -0.000 0.000 0.193 278 D C 2.131 178.474 176.300 0.072 0.000 0.998 278 D CA 1.278 55.391 54.000 0.189 0.000 0.836 278 D CB -0.255 40.697 40.800 0.252 0.000 0.951 278 D HN 0.228 nan 8.370 nan 0.000 0.449 279 K N 0.291 120.723 120.400 0.053 0.000 2.362 279 K HA 0.001 4.321 4.320 -0.000 0.000 0.200 279 K C 0.614 177.192 176.600 -0.037 0.000 1.046 279 K CA 0.277 56.567 56.287 0.005 0.000 0.952 279 K CB -0.528 31.975 32.500 0.005 0.000 0.753 279 K HN 0.377 nan 8.250 nan 0.000 0.466 280 T N -1.824 112.708 114.554 -0.036 0.000 2.868 280 T HA 0.167 4.517 4.350 -0.000 0.000 0.292 280 T C -1.928 172.620 174.700 -0.255 0.000 1.028 280 T CA -1.642 60.379 62.100 -0.132 0.000 1.059 280 T CB 1.149 69.994 68.868 -0.040 0.000 0.991 280 T HN -0.155 nan 8.240 nan 0.000 0.531 281 P HA 0.066 nan 4.420 nan 0.000 0.239 281 P C 0.189 177.243 177.300 -0.410 0.000 1.184 281 P CA 0.791 63.601 63.100 -0.482 0.000 0.760 281 P CB -0.268 31.082 31.700 -0.582 0.000 0.884 282 Y N -0.881 119.412 120.300 -0.012 0.000 2.509 282 Y HA 0.365 4.915 4.550 -0.000 0.000 0.270 282 Y C 1.469 177.368 175.900 -0.002 0.000 1.103 282 Y CA -0.583 57.508 58.100 -0.015 0.000 1.278 282 Y CB -0.567 37.889 38.460 -0.007 0.000 1.087 282 Y HN -0.231 nan 8.280 nan 0.000 0.542 283 A N 0.474 123.334 122.820 0.066 0.000 2.537 283 A HA -0.041 4.279 4.320 -0.000 0.000 0.260 283 A C -0.477 177.005 177.584 -0.171 0.000 1.082 283 A CA 0.540 52.489 52.037 -0.146 0.000 0.765 283 A CB -0.486 18.341 19.000 -0.289 0.000 1.019 283 A HN 0.574 nan 8.150 nan 0.000 0.507 284 Y N 2.541 122.611 120.300 -0.384 0.000 2.717 284 Y HA 0.186 4.736 4.550 -0.000 0.000 0.250 284 Y C 1.029 176.774 175.900 -0.258 0.000 1.149 284 Y CA -0.483 57.460 58.100 -0.262 0.000 1.211 284 Y CB -0.148 38.247 38.460 -0.109 0.000 1.289 284 Y HN 0.847 nan 8.280 nan 0.000 0.552 285 Y N -2.963 117.229 120.300 -0.180 0.000 2.181 285 Y HA -0.142 4.408 4.550 -0.000 0.000 0.288 285 Y C 1.558 177.239 175.900 -0.366 0.000 1.146 285 Y CA 1.152 59.063 58.100 -0.316 0.000 1.164 285 Y CB -1.346 36.852 38.460 -0.436 0.000 0.982 285 Y HN -0.033 nan 8.280 nan 0.000 0.515 286 F N 0.756 120.606 119.950 -0.165 0.000 2.186 286 F HA -0.116 4.411 4.527 -0.000 0.000 0.299 286 F C 2.324 177.989 175.800 -0.224 0.000 1.090 286 F CA 1.027 58.946 58.000 -0.136 0.000 1.307 286 F CB -1.056 37.860 39.000 -0.140 0.000 1.019 286 F HN 0.035 nan 8.300 nan 0.000 0.489 287 Q N 0.109 119.741 119.800 -0.281 0.000 2.124 287 Q HA -0.232 4.108 4.340 -0.000 0.000 0.202 287 Q C 2.271 178.057 176.000 -0.357 0.000 0.977 287 Q CA 1.719 57.219 55.803 -0.505 0.000 0.850 287 Q CB -0.512 27.404 28.738 -1.371 0.000 0.901 287 Q HN 0.536 nan 8.270 nan 0.000 0.429 288 Q N -0.112 119.502 119.800 -0.309 0.000 2.079 288 Q HA -0.165 4.175 4.340 -0.000 0.000 0.200 288 Q C 1.943 177.952 176.000 0.015 0.000 0.974 288 Q CA 1.391 57.162 55.803 -0.053 0.000 0.840 288 Q CB -0.190 28.573 28.738 0.040 0.000 0.898 288 Q HN 0.399 nan 8.270 nan 0.000 0.430 289 A N 1.218 124.046 122.820 0.014 0.000 1.883 289 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 289 A C 1.941 179.530 177.584 0.009 0.000 1.186 289 A CA 1.726 53.788 52.037 0.041 0.000 0.624 289 A CB -0.819 18.237 19.000 0.092 0.000 0.822 289 A HN 0.653 nan 8.150 nan 0.000 0.444 290 E N 0.086 120.289 120.200 0.005 0.000 2.118 290 E HA -0.222 4.127 4.350 -0.000 0.000 0.195 290 E C 1.640 178.202 176.600 -0.062 0.000 0.992 290 E CA 1.344 57.727 56.400 -0.028 0.000 0.804 290 E CB -0.311 29.415 29.700 0.043 0.000 0.741 290 E HN 0.780 nan 8.360 nan 0.000 0.458 291 N N -0.460 118.313 118.700 0.120 0.000 2.519 291 N HA -0.109 4.631 4.740 -0.000 0.000 0.186 291 N C 1.708 177.321 175.510 0.172 0.000 1.062 291 N CA 0.244 53.502 53.050 0.347 0.000 0.910 291 N CB -0.123 38.602 38.487 0.397 0.000 0.958 291 N HN 0.199 nan 8.380 nan 0.000 0.445 292 G N 0.817 109.616 108.800 -0.001 0.000 2.442 292 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.219 292 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.219 292 G C 1.560 176.324 174.900 -0.227 0.000 1.141 292 G CA 0.580 45.622 45.100 -0.096 0.000 0.763 292 G HN 0.134 nan 8.290 nan 0.000 0.554 293 V N 0.048 119.743 119.914 -0.366 0.000 2.307 293 V HA -0.176 3.944 4.120 -0.000 0.000 0.245 293 V C 2.433 178.309 176.094 -0.363 0.000 1.045 293 V CA 1.621 63.647 62.300 -0.458 0.000 1.024 293 V CB -0.801 30.620 31.823 -0.670 0.000 0.651 293 V HN 0.469 nan 8.190 nan 0.000 0.449 294 Y N 0.687 120.993 120.300 0.010 0.000 2.395 294 Y HA 0.172 4.721 4.550 -0.000 0.000 0.293 294 Y C 2.453 178.246 175.900 -0.178 0.000 1.123 294 Y CA 0.539 58.609 58.100 -0.051 0.000 1.227 294 Y CB -1.177 37.297 38.460 0.023 0.000 1.012 294 Y HN 0.161 nan 8.280 nan 0.000 0.552 295 A N 0.745 123.536 122.820 -0.048 0.000 1.897 295 A HA -0.130 4.190 4.320 -0.000 0.000 0.215 295 A C 2.273 179.804 177.584 -0.089 0.000 1.181 295 A CA 1.240 53.216 52.037 -0.101 0.000 0.620 295 A CB -0.454 18.546 19.000 0.000 0.000 0.821 295 A HN 0.365 nan 8.150 nan 0.000 0.443 296 R N -0.330 120.080 120.500 -0.150 0.000 2.115 296 R HA -0.076 4.263 4.340 -0.000 0.000 0.230 296 R C 2.036 178.334 176.300 -0.004 0.000 1.111 296 R CA 1.256 57.254 56.100 -0.171 0.000 0.976 296 R CB -0.259 29.679 30.300 -0.603 0.000 0.870 296 R HN 0.663 nan 8.270 nan 0.000 0.445 297 E N 0.768 120.961 120.200 -0.011 0.000 2.038 297 E HA -0.202 4.147 4.350 -0.000 0.000 0.195 297 E C 2.113 178.737 176.600 0.041 0.000 1.000 297 E CA 1.299 57.725 56.400 0.043 0.000 0.803 297 E CB -0.117 29.622 29.700 0.064 0.000 0.750 297 E HN 0.341 nan 8.360 nan 0.000 0.448 298 A N 1.212 124.032 122.820 0.001 0.000 1.865 298 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 298 A C 2.173 179.773 177.584 0.026 0.000 1.191 298 A CA 1.332 53.361 52.037 -0.013 0.000 0.623 298 A CB -0.713 18.237 19.000 -0.083 0.000 0.826 298 A HN 0.225 nan 8.150 nan 0.000 0.444 299 L N -0.330 120.917 121.223 0.040 0.000 2.017 299 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 299 L C 2.392 179.325 176.870 0.106 0.000 1.073 299 L CA 1.754 56.642 54.840 0.080 0.000 0.745 299 L CB -0.592 41.532 42.059 0.108 0.000 0.894 299 L HN 0.420 nan 8.230 nan 0.000 0.432 300 L N -0.931 120.369 121.223 0.129 0.000 2.079 300 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 300 L C 2.582 179.515 176.870 0.104 0.000 1.081 300 L CA 1.231 56.149 54.840 0.129 0.000 0.752 300 L CB -0.811 41.337 42.059 0.148 0.000 0.896 300 L HN 0.386 nan 8.230 nan 0.000 0.433 301 A N -0.130 122.744 122.820 0.089 0.000 1.872 301 A HA -0.115 4.205 4.320 -0.000 0.000 0.214 301 A C 2.206 179.849 177.584 0.098 0.000 1.187 301 A CA 1.274 53.360 52.037 0.082 0.000 0.614 301 A CB -0.600 18.436 19.000 0.059 0.000 0.826 301 A HN 0.331 nan 8.150 nan 0.000 0.442 302 L N -0.657 120.621 121.223 0.092 0.000 2.109 302 L HA -0.109 4.230 4.340 -0.000 0.000 0.207 302 L C 2.473 179.444 176.870 0.168 0.000 1.086 302 L CA 0.669 55.575 54.840 0.110 0.000 0.760 302 L CB -0.443 41.664 42.059 0.079 0.000 0.910 302 L HN 0.214 nan 8.230 nan 0.000 0.437 303 V N 0.071 120.060 119.914 0.125 0.000 2.392 303 V HA -0.283 3.837 4.120 -0.000 0.000 0.249 303 V C 2.083 178.243 176.094 0.110 0.000 1.059 303 V CA 1.814 64.166 62.300 0.087 0.000 1.051 303 V CB -0.236 31.622 31.823 0.058 0.000 0.658 303 V HN 0.385 nan 8.190 nan 0.000 0.455 304 L N -1.261 120.066 121.223 0.173 0.000 2.556 304 L HA 0.240 4.580 4.340 -0.000 0.000 0.226 304 L C 0.448 177.535 176.870 0.362 0.000 1.089 304 L CA 0.191 55.155 54.840 0.207 0.000 0.864 304 L CB 0.039 42.174 42.059 0.127 0.000 1.067 304 L HN 0.324 nan 8.230 nan 0.000 0.477 305 N N 0.495 119.370 118.700 0.292 0.000 2.392 305 N HA 0.143 4.883 4.740 -0.000 0.000 0.283 305 N C 0.168 175.614 175.510 -0.107 0.000 1.003 305 N CA -0.264 52.852 53.050 0.111 0.000 0.892 305 N CB 2.107 40.621 38.487 0.046 0.000 1.193 305 N HN 0.088 nan 8.380 nan 0.000 0.487 306 E N 0.605 120.426 120.200 -0.631 0.000 2.035 306 E HA -0.179 4.171 4.350 -0.000 0.000 0.204 306 E C 0.734 177.130 176.600 -0.340 0.000 1.025 306 E CA 1.516 57.361 56.400 -0.926 0.000 0.835 306 E CB 0.091 29.313 29.700 -0.797 0.000 0.764 306 E HN 0.515 nan 8.360 nan 0.000 0.457 307 T N -0.885 113.542 114.554 -0.212 0.000 2.924 307 T HA 0.587 4.937 4.350 -0.000 0.000 0.291 307 T C -0.920 173.745 174.700 -0.058 0.000 1.045 307 T CA -0.764 61.273 62.100 -0.105 0.000 1.015 307 T CB 1.094 69.908 68.868 -0.090 0.000 1.103 307 T HN 0.001 nan 8.240 nan 0.000 0.496 308 I N 2.698 123.251 120.570 -0.027 0.000 2.466 308 I HA 0.545 4.715 4.170 -0.000 0.000 0.289 308 I C 0.957 177.071 176.117 -0.005 0.000 1.026 308 I CA -0.981 60.314 61.300 -0.009 0.000 1.078 308 I CB 2.016 40.019 38.000 0.006 0.000 1.249 308 I HN 0.849 nan 8.210 nan 0.000 0.429 309 G N 3.535 112.333 108.800 -0.002 0.000 2.543 309 G HA2 0.716 4.675 3.960 -0.000 0.000 0.267 309 G HA3 0.716 4.675 3.960 -0.000 0.000 0.267 309 G C -0.389 174.516 174.900 0.008 0.000 1.406 309 G CA 0.187 45.288 45.100 0.002 0.000 1.048 309 G HN 0.670 nan 8.290 nan 0.000 0.548 310 E N 0.000 120.206 120.200 0.009 0.000 2.725 310 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 310 E CA 0.000 56.408 56.400 0.013 0.000 0.976 310 E CB 0.000 29.709 29.700 0.014 0.000 0.812 310 E HN 0.000 nan 8.360 nan 0.000 0.440