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 1hxh_1_C DATA FIRST_RESID 1 DATA SEQUENCE TNRLQGKVAL VTGGASGVGL EVVKLLLGEG AKVAFSDINE AAGQQLAAEL DATA SEQUENCE GERSMFVRHD VSSEADWTLV MAAVQRRLGT LNVLVNNAGI LLPGDMETGR DATA SEQUENCE LEDFSRLLKI NTESVFIGCQ QGIAAMKETG GSIINMASVS SWLPIEQYAG DATA SEQUENCE YSASKAAVSA LTRAAALSCR KQGYAIRVNS IHPDGIYTPM MQASLPKGVS DATA SEQUENCE KEMVLHDPKL NRAGRAYMPE RIAQLVLFLA SDESSVMSGS ELHADNSILG DATA SEQUENCE MGL 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.710 174.700 0.017 0.000 1.109 1 T CA 0.000 62.110 62.100 0.017 0.000 1.349 1 T CB 0.000 68.880 68.868 0.019 0.000 0.612 2 N N -0.670 118.040 118.700 0.016 0.000 2.234 2 N HA 0.140 5.083 4.740 0.339 0.000 0.227 2 N C 1.157 176.676 175.510 0.016 0.000 1.151 2 N CA -0.608 52.451 53.050 0.015 0.000 0.865 2 N CB 0.109 38.604 38.487 0.013 0.000 1.066 2 N HN 0.381 nan 8.380 nan 0.000 0.515 3 R N 0.379 120.890 120.500 0.019 0.000 2.119 3 R HA 0.012 4.555 4.340 0.339 0.000 0.246 3 R C 0.434 176.745 176.300 0.018 0.000 1.146 3 R CA 1.203 57.315 56.100 0.020 0.000 0.962 3 R CB -0.138 30.178 30.300 0.026 0.000 0.863 3 R HN 0.338 nan 8.270 nan 0.000 0.442 4 L N 1.304 122.538 121.223 0.019 0.000 3.062 4 L HA 0.112 4.656 4.340 0.339 0.000 0.255 4 L C 1.848 178.727 176.870 0.015 0.000 1.274 4 L CA -0.274 54.575 54.840 0.016 0.000 1.047 4 L CB 0.445 42.515 42.059 0.019 0.000 1.402 4 L HN 0.197 nan 8.230 nan 0.000 0.550 5 Q N 0.159 119.967 119.800 0.014 0.000 2.181 5 Q HA -0.126 4.417 4.340 0.339 0.000 0.205 5 Q C 1.727 177.734 176.000 0.012 0.000 0.980 5 Q CA 1.811 57.622 55.803 0.014 0.000 0.862 5 Q CB -0.335 28.411 28.738 0.012 0.000 0.905 5 Q HN 0.402 nan 8.270 nan 0.000 0.429 6 G N 0.600 109.405 108.800 0.009 0.000 3.088 6 G HA2 0.030 4.193 3.960 0.339 0.000 0.212 6 G HA3 0.030 4.193 3.960 0.339 0.000 0.212 6 G C 0.007 174.910 174.900 0.006 0.000 1.173 6 G CA -0.432 44.672 45.100 0.006 0.000 0.779 6 G HN -0.025 nan 8.290 nan 0.000 0.540 7 K N 0.579 120.985 120.400 0.009 0.000 2.143 7 K HA 0.490 5.013 4.320 0.339 0.000 0.272 7 K C -0.813 175.797 176.600 0.015 0.000 1.001 7 K CA -0.509 55.784 56.287 0.010 0.000 0.915 7 K CB 2.416 34.923 32.500 0.012 0.000 1.047 7 K HN -0.125 nan 8.250 nan 0.000 0.458 8 V N 1.948 121.871 119.914 0.015 0.000 2.409 8 V HA 0.478 4.801 4.120 0.339 0.000 0.290 8 V C -0.342 175.767 176.094 0.025 0.000 1.017 8 V CA -0.962 61.349 62.300 0.018 0.000 0.841 8 V CB 1.379 33.208 31.823 0.010 0.000 1.003 8 V HN 0.855 nan 8.190 nan 0.000 0.426 9 A N 4.836 127.679 122.820 0.038 0.000 2.356 9 A HA 0.977 5.501 4.320 0.339 0.000 0.323 9 A C -1.271 176.349 177.584 0.060 0.000 1.119 9 A CA -0.651 51.416 52.037 0.050 0.000 0.790 9 A CB 1.735 20.769 19.000 0.057 0.000 1.273 9 A HN 0.836 nan 8.150 nan 0.000 0.452 10 L N 2.124 123.390 121.223 0.072 0.000 2.356 10 L HA 0.694 5.238 4.340 0.339 0.000 0.277 10 L C -1.288 175.647 176.870 0.108 0.000 0.996 10 L CA -0.297 54.591 54.840 0.079 0.000 0.822 10 L CB 1.862 43.964 42.059 0.071 0.000 1.256 10 L HN 0.378 nan 8.230 nan 0.000 0.413 11 V N 3.812 123.801 119.914 0.124 0.000 2.350 11 V HA 0.484 4.807 4.120 0.339 0.000 0.285 11 V C 0.342 176.514 176.094 0.130 0.000 1.014 11 V CA -0.346 62.032 62.300 0.130 0.000 0.831 11 V CB 1.540 33.441 31.823 0.131 0.000 1.000 11 V HN 0.889 nan 8.190 nan 0.000 0.433 12 T N 0.923 115.539 114.554 0.104 0.000 2.904 12 T HA 0.533 5.086 4.350 0.339 0.000 0.290 12 T C 1.105 175.844 174.700 0.065 0.000 1.018 12 T CA 0.360 62.489 62.100 0.049 0.000 1.075 12 T CB 1.387 70.249 68.868 -0.011 0.000 0.986 12 T HN 1.872 nan 8.240 nan 0.000 0.523 13 G N 0.924 109.753 108.800 0.050 0.000 2.305 13 G HA2 -0.139 4.024 3.960 0.339 0.000 0.287 13 G HA3 -0.139 4.024 3.960 0.339 0.000 0.287 13 G C 0.772 175.741 174.900 0.114 0.000 1.036 13 G CA 0.126 45.272 45.100 0.076 0.000 0.887 13 G HN 1.468 nan 8.290 nan 0.000 0.505 14 G N -1.090 107.825 108.800 0.192 0.000 3.042 14 G HA2 0.474 4.638 3.960 0.339 0.000 0.212 14 G HA3 0.474 4.638 3.960 0.339 0.000 0.212 14 G C 1.307 176.284 174.900 0.128 0.000 1.166 14 G CA 1.125 46.334 45.100 0.181 0.000 0.767 14 G HN 1.390 nan 8.290 nan 0.000 0.546 15 A N 0.170 123.117 122.820 0.213 0.000 2.275 15 A HA 0.575 5.099 4.320 0.339 0.000 0.212 15 A C 1.201 178.800 177.584 0.026 0.000 1.201 15 A CA 0.836 52.956 52.037 0.139 0.000 0.843 15 A CB -0.044 19.102 19.000 0.244 0.000 0.873 15 A HN 0.761 nan 8.150 nan 0.000 0.492 16 S N -3.597 112.115 115.700 0.020 0.000 2.643 16 S HA 0.677 5.351 4.470 0.339 0.000 0.270 16 S C 0.444 175.042 174.600 -0.003 0.000 1.166 16 S CA 0.233 58.430 58.200 -0.004 0.000 0.815 16 S CB 0.634 63.835 63.200 0.001 0.000 1.139 16 S HN 2.027 nan 8.310 nan 0.000 0.472 17 G N 0.484 109.277 108.800 -0.011 0.000 2.564 17 G HA2 -0.232 3.931 3.960 0.339 0.000 0.273 17 G HA3 -0.232 3.931 3.960 0.339 0.000 0.273 17 G C 0.757 175.663 174.900 0.009 0.000 1.242 17 G CA 0.276 45.374 45.100 -0.002 0.000 0.951 17 G HN 1.631 nan 8.290 nan 0.000 0.564 18 V N 1.822 121.749 119.914 0.023 0.000 2.332 18 V HA -0.093 4.230 4.120 0.339 0.000 0.248 18 V C 3.246 179.356 176.094 0.025 0.000 1.055 18 V CA 3.465 65.784 62.300 0.032 0.000 1.038 18 V CB -1.373 30.476 31.823 0.043 0.000 0.651 18 V HN 1.472 nan 8.190 nan 0.000 0.450 19 G N -0.182 108.634 108.800 0.027 0.000 2.476 19 G HA2 -0.290 3.874 3.960 0.339 0.000 0.218 19 G HA3 -0.290 3.874 3.960 0.339 0.000 0.218 19 G C 1.563 176.458 174.900 -0.007 0.000 1.164 19 G CA 1.270 46.388 45.100 0.029 0.000 0.768 19 G HN 0.445 nan 8.290 nan 0.000 0.560 20 L N 0.644 121.847 121.223 -0.033 0.000 2.093 20 L HA 0.036 4.579 4.340 0.339 0.000 0.208 20 L C 2.589 179.416 176.870 -0.072 0.000 1.085 20 L CA 1.777 56.559 54.840 -0.097 0.000 0.755 20 L CB -0.503 41.501 42.059 -0.093 0.000 0.904 20 L HN 0.139 nan 8.230 nan 0.000 0.435 21 E N -0.510 119.673 120.200 -0.028 0.000 2.110 21 E HA -0.164 4.390 4.350 0.339 0.000 0.193 21 E C 2.353 178.951 176.600 -0.003 0.000 0.988 21 E CA 1.436 57.830 56.400 -0.009 0.000 0.804 21 E CB -0.613 29.096 29.700 0.015 0.000 0.745 21 E HN 0.413 nan 8.360 nan 0.000 0.458 22 V N 1.072 120.990 119.914 0.006 0.000 2.343 22 V HA -0.222 4.101 4.120 0.339 0.000 0.247 22 V C 2.582 178.679 176.094 0.005 0.000 1.051 22 V CA 1.325 63.636 62.300 0.018 0.000 1.036 22 V CB -0.530 31.314 31.823 0.035 0.000 0.654 22 V HN 0.064 nan 8.190 nan 0.000 0.451 23 V N -0.161 119.736 119.914 -0.028 0.000 2.287 23 V HA -0.318 4.005 4.120 0.339 0.000 0.248 23 V C 2.439 178.505 176.094 -0.048 0.000 1.053 23 V CA 2.239 64.507 62.300 -0.054 0.000 1.027 23 V CB -0.729 30.980 31.823 -0.189 0.000 0.646 23 V HN 0.554 nan 8.190 nan 0.000 0.447 24 K N -0.349 120.014 120.400 -0.060 0.000 2.057 24 K HA -0.101 4.423 4.320 0.339 0.000 0.207 24 K C 2.123 178.718 176.600 -0.008 0.000 1.049 24 K CA 1.309 57.573 56.287 -0.038 0.000 0.931 24 K CB -0.294 32.182 32.500 -0.039 0.000 0.714 24 K HN 0.357 nan 8.250 nan 0.000 0.440 25 L N 0.852 122.077 121.223 0.004 0.000 2.056 25 L HA -0.178 4.366 4.340 0.339 0.000 0.207 25 L C 2.372 179.256 176.870 0.023 0.000 1.078 25 L CA 1.031 55.882 54.840 0.019 0.000 0.749 25 L CB -0.423 41.654 42.059 0.030 0.000 0.901 25 L HN 0.184 nan 8.230 nan 0.000 0.433 26 L N -0.512 120.725 121.223 0.024 0.000 2.046 26 L HA -0.253 4.290 4.340 0.339 0.000 0.208 26 L C 2.540 179.426 176.870 0.027 0.000 1.077 26 L CA 1.245 56.103 54.840 0.030 0.000 0.747 26 L CB -0.431 41.649 42.059 0.035 0.000 0.896 26 L HN 0.254 nan 8.230 nan 0.000 0.432 27 L N -0.520 120.716 121.223 0.022 0.000 2.083 27 L HA -0.159 4.384 4.340 0.339 0.000 0.209 27 L C 2.562 179.444 176.870 0.020 0.000 1.083 27 L CA 1.376 56.230 54.840 0.024 0.000 0.752 27 L CB -1.019 41.051 42.059 0.018 0.000 0.899 27 L HN 0.341 nan 8.230 nan 0.000 0.433 28 G N -0.987 107.823 108.800 0.017 0.000 2.509 28 G HA2 -0.162 4.001 3.960 0.339 0.000 0.218 28 G HA3 -0.162 4.001 3.960 0.339 0.000 0.218 28 G C 1.261 176.173 174.900 0.020 0.000 1.124 28 G CA 0.246 45.356 45.100 0.017 0.000 0.776 28 G HN 0.285 nan 8.290 nan 0.000 0.547 29 E N 0.101 120.315 120.200 0.023 0.000 2.444 29 E HA 0.199 4.753 4.350 0.339 0.000 0.191 29 E C 1.648 178.262 176.600 0.023 0.000 1.041 29 E CA 0.419 56.834 56.400 0.025 0.000 0.883 29 E CB 0.179 29.897 29.700 0.029 0.000 1.024 29 E HN 0.398 nan 8.360 nan 0.000 0.470 30 G N 1.202 110.015 108.800 0.022 0.000 2.157 30 G HA2 -0.291 3.872 3.960 0.339 0.000 0.248 30 G HA3 -0.291 3.872 3.960 0.339 0.000 0.248 30 G C 0.582 175.496 174.900 0.023 0.000 0.979 30 G CA 0.142 45.255 45.100 0.021 0.000 0.650 30 G HN 0.513 nan 8.290 nan 0.000 0.529 31 A N -0.192 122.644 122.820 0.026 0.000 2.346 31 A HA 0.649 5.172 4.320 0.339 0.000 0.252 31 A C 0.607 178.211 177.584 0.034 0.000 1.089 31 A CA 0.388 52.441 52.037 0.028 0.000 0.797 31 A CB 0.383 19.402 19.000 0.031 0.000 1.047 31 A HN 0.421 nan 8.150 nan 0.000 0.494 32 K N 0.106 120.526 120.400 0.034 0.000 2.201 32 K HA 0.533 5.057 4.320 0.339 0.000 0.278 32 K C -1.399 175.234 176.600 0.055 0.000 1.027 32 K CA -0.277 56.035 56.287 0.042 0.000 0.909 32 K CB 1.528 34.047 32.500 0.031 0.000 1.062 32 K HN 0.340 nan 8.250 nan 0.000 0.465 33 V N 2.237 122.200 119.914 0.082 0.000 2.524 33 V HA 0.359 4.682 4.120 0.339 0.000 0.297 33 V C -0.476 175.719 176.094 0.169 0.000 1.035 33 V CA -1.089 61.279 62.300 0.115 0.000 0.867 33 V CB 1.524 33.420 31.823 0.121 0.000 1.004 33 V HN 0.909 nan 8.190 nan 0.000 0.426 34 A N 5.503 128.392 122.820 0.115 0.000 2.327 34 A HA 0.940 5.463 4.320 0.339 0.000 0.283 34 A C -0.640 177.048 177.584 0.174 0.000 1.127 34 A CA -0.237 51.840 52.037 0.067 0.000 0.810 34 A CB 0.414 19.385 19.000 -0.047 0.000 1.066 34 A HN 1.092 nan 8.150 nan 0.000 0.492 35 F N 0.825 120.770 119.950 -0.007 0.000 2.565 35 F HA 0.762 5.494 4.527 0.342 0.000 0.313 35 F C 0.054 175.806 175.800 -0.079 0.000 1.091 35 F CA -0.675 57.335 58.000 0.016 0.000 0.915 35 F CB 1.663 40.718 39.000 0.091 0.000 1.208 35 F HN 0.538 nan 8.300 nan 0.000 0.453 36 S N 1.743 117.434 115.700 -0.016 0.000 2.566 36 S HA 0.825 5.499 4.470 0.339 0.000 0.298 36 S C -1.581 173.053 174.600 0.057 0.000 1.083 36 S CA -0.370 57.705 58.200 -0.209 0.000 0.978 36 S CB 2.393 65.512 63.200 -0.135 0.000 1.073 36 S HN 0.905 nan 8.310 nan 0.000 0.491 37 D N -0.629 119.821 120.400 0.084 0.000 2.792 37 D HA 0.243 5.086 4.640 0.339 0.000 0.335 37 D C 0.565 177.007 176.300 0.237 0.000 1.353 37 D CA -0.314 53.826 54.000 0.233 0.000 0.839 37 D CB 1.185 42.219 40.800 0.390 0.000 1.396 37 D HN 0.659 nan 8.370 nan 0.000 0.479 38 I N -1.805 118.870 120.570 0.175 0.000 3.462 38 I HA 0.293 4.667 4.170 0.339 0.000 0.290 38 I C 0.580 176.781 176.117 0.139 0.000 1.236 38 I CA 0.102 61.480 61.300 0.130 0.000 1.418 38 I CB 0.190 38.226 38.000 0.059 0.000 1.102 38 I HN -0.011 nan 8.210 nan 0.000 0.441 39 N N 2.922 121.688 118.700 0.110 0.000 2.500 39 N HA 0.025 4.968 4.740 0.339 0.000 0.236 39 N C 0.667 176.133 175.510 -0.074 0.000 1.022 39 N CA 0.164 53.226 53.050 0.020 0.000 0.935 39 N CB 1.316 39.788 38.487 -0.025 0.000 1.147 39 N HN 0.326 nan 8.380 nan 0.000 0.512 40 E N 3.509 123.711 120.200 0.003 0.000 2.077 40 E HA -0.146 4.408 4.350 0.339 0.000 0.193 40 E C 1.568 178.034 176.600 -0.225 0.000 0.989 40 E CA 1.476 57.865 56.400 -0.020 0.000 0.800 40 E CB 0.111 29.881 29.700 0.117 0.000 0.746 40 E HN 0.697 nan 8.360 nan 0.000 0.452 41 A N 0.963 123.706 122.820 -0.128 0.000 1.902 41 A HA -0.077 4.446 4.320 0.339 0.000 0.217 41 A C 2.408 179.884 177.584 -0.180 0.000 1.181 41 A CA 1.799 53.762 52.037 -0.123 0.000 0.623 41 A CB -0.883 18.078 19.000 -0.065 0.000 0.818 41 A HN 0.415 nan 8.150 nan 0.000 0.443 42 A N -0.512 122.194 122.820 -0.190 0.000 1.930 42 A HA 0.145 4.668 4.320 0.339 0.000 0.217 42 A C 2.387 179.804 177.584 -0.279 0.000 1.175 42 A CA 1.853 53.783 52.037 -0.178 0.000 0.627 42 A CB -1.323 17.604 19.000 -0.121 0.000 0.815 42 A HN 0.717 nan 8.150 nan 0.000 0.443 43 G N -1.259 107.170 108.800 -0.618 0.000 2.422 43 G HA2 -0.203 3.961 3.960 0.339 0.000 0.218 43 G HA3 -0.203 3.961 3.960 0.339 0.000 0.218 43 G C 1.576 176.045 174.900 -0.719 0.000 1.146 43 G CA 0.915 45.362 45.100 -1.088 0.000 0.769 43 G HN 0.446 nan 8.290 nan 0.000 0.547 44 Q N 0.048 119.499 119.800 -0.582 0.000 2.119 44 Q HA -0.043 4.500 4.340 0.339 0.000 0.201 44 Q C 2.644 178.606 176.000 -0.063 0.000 0.972 44 Q CA 0.967 56.667 55.803 -0.171 0.000 0.847 44 Q CB -0.323 28.363 28.738 -0.087 0.000 0.903 44 Q HN 0.609 nan 8.270 nan 0.000 0.433 45 Q N -0.078 119.672 119.800 -0.083 0.000 2.084 45 Q HA -0.154 4.389 4.340 0.339 0.000 0.202 45 Q C 2.085 178.092 176.000 0.012 0.000 0.978 45 Q CA 0.847 56.631 55.803 -0.031 0.000 0.844 45 Q CB -0.056 28.655 28.738 -0.045 0.000 0.898 45 Q HN 0.180 nan 8.270 nan 0.000 0.426 46 L N 0.394 121.637 121.223 0.034 0.000 2.056 46 L HA -0.099 4.445 4.340 0.339 0.000 0.207 46 L C 2.128 179.123 176.870 0.210 0.000 1.078 46 L CA 2.065 56.965 54.840 0.099 0.000 0.749 46 L CB -0.824 41.312 42.059 0.128 0.000 0.901 46 L HN 0.106 nan 8.230 nan 0.000 0.433 47 A N -0.719 122.306 122.820 0.342 0.000 1.933 47 A HA -0.078 4.446 4.320 0.339 0.000 0.218 47 A C 2.438 180.122 177.584 0.167 0.000 1.175 47 A CA 1.619 53.865 52.037 0.348 0.000 0.628 47 A CB -1.033 18.114 19.000 0.244 0.000 0.814 47 A HN 0.540 nan 8.150 nan 0.000 0.444 48 A N -0.042 122.839 122.820 0.101 0.000 1.902 48 A HA -0.191 4.332 4.320 0.339 0.000 0.217 48 A C 1.912 179.528 177.584 0.053 0.000 1.181 48 A CA 1.721 53.794 52.037 0.061 0.000 0.623 48 A CB -0.504 18.516 19.000 0.035 0.000 0.818 48 A HN 0.640 nan 8.150 nan 0.000 0.443 49 E N -0.332 119.898 120.200 0.050 0.000 2.106 49 E HA -0.075 4.479 4.350 0.339 0.000 0.192 49 E C 1.776 178.397 176.600 0.035 0.000 0.984 49 E CA 1.011 57.430 56.400 0.032 0.000 0.806 49 E CB -0.213 29.497 29.700 0.017 0.000 0.750 49 E HN 0.622 nan 8.360 nan 0.000 0.458 50 L N -0.212 121.044 121.223 0.055 0.000 2.395 50 L HA 0.108 4.652 4.340 0.339 0.000 0.218 50 L C 1.123 178.029 176.870 0.061 0.000 1.130 50 L CA 0.322 55.191 54.840 0.048 0.000 0.826 50 L CB -0.389 41.703 42.059 0.055 0.000 0.941 50 L HN 0.201 nan 8.230 nan 0.000 0.451 51 G N 0.895 109.737 108.800 0.071 0.000 2.710 51 G HA2 -0.242 3.922 3.960 0.339 0.000 0.668 51 G HA3 -0.242 3.922 3.960 0.339 0.000 0.668 51 G C 0.458 175.399 174.900 0.068 0.000 1.320 51 G CA 0.009 45.144 45.100 0.058 0.000 0.860 51 G HN 0.416 nan 8.290 nan 0.000 0.538 52 E N -0.343 119.886 120.200 0.050 0.000 2.418 52 E HA -0.011 4.542 4.350 0.339 0.000 0.197 52 E C 1.950 178.578 176.600 0.047 0.000 1.026 52 E CA 0.860 57.287 56.400 0.045 0.000 0.862 52 E CB -0.002 29.716 29.700 0.030 0.000 0.799 52 E HN 0.545 nan 8.360 nan 0.000 0.518 53 R N 1.303 121.835 120.500 0.052 0.000 2.313 53 R HA 0.064 4.608 4.340 0.339 0.000 0.199 53 R C 0.607 176.956 176.300 0.081 0.000 0.958 53 R CA 0.524 56.656 56.100 0.054 0.000 1.047 53 R CB 0.286 30.613 30.300 0.045 0.000 0.955 53 R HN 0.191 nan 8.270 nan 0.000 0.481 54 S N -0.064 115.704 115.700 0.114 0.000 2.621 54 S HA 0.626 5.300 4.470 0.339 0.000 0.302 54 S C -0.372 174.320 174.600 0.152 0.000 1.093 54 S CA -0.886 57.430 58.200 0.193 0.000 1.017 54 S CB 2.250 65.630 63.200 0.301 0.000 1.077 54 S HN 0.127 nan 8.310 nan 0.000 0.517 55 M N 2.819 122.493 119.600 0.123 0.000 2.371 55 M HA 0.571 5.254 4.480 0.339 0.000 0.287 55 M C -2.308 173.782 176.300 -0.351 0.000 1.149 55 M CA -0.745 54.527 55.300 -0.047 0.000 0.929 55 M CB 1.761 34.326 32.600 -0.058 0.000 1.683 55 M HN 0.828 nan 8.290 nan 0.000 0.470 56 F N 5.305 124.921 119.950 -0.557 0.000 2.404 56 F HA 0.776 5.506 4.527 0.338 0.000 0.339 56 F C -1.523 174.022 175.800 -0.426 0.000 1.105 56 F CA -0.307 57.197 58.000 -0.826 0.000 1.087 56 F CB 1.287 39.889 39.000 -0.663 0.000 1.143 56 F HN 0.325 nan 8.300 nan 0.000 0.491 57 V N 6.076 125.084 119.914 -1.510 0.000 2.760 57 V HA 0.445 4.769 4.120 0.339 0.000 0.309 57 V C -0.228 175.088 176.094 -1.297 0.000 1.077 57 V CA -1.186 60.468 62.300 -1.077 0.000 0.910 57 V CB 1.585 33.053 31.823 -0.592 0.000 1.008 57 V HN 0.819 nan 8.190 nan 0.000 0.424 58 R N 2.441 122.528 120.500 -0.688 0.000 2.590 58 R HA 0.354 4.898 4.340 0.339 0.000 0.274 58 R C -0.595 175.594 176.300 -0.185 0.000 1.061 58 R CA -0.036 55.901 56.100 -0.270 0.000 1.081 58 R CB 0.344 30.643 30.300 -0.002 0.000 0.984 58 R HN 1.002 nan 8.270 nan 0.000 0.448 59 H N 2.034 120.963 119.070 -0.235 0.000 3.179 59 H HA 0.044 4.803 4.556 0.339 0.000 0.331 59 H C -1.627 173.586 175.328 -0.193 0.000 1.013 59 H CA -0.861 55.019 56.048 -0.279 0.000 1.430 59 H CB 1.282 30.786 29.762 -0.429 0.000 1.895 59 H HN 0.600 nan 8.280 nan 0.000 0.468 60 D N 5.101 125.503 120.400 0.005 0.000 2.393 60 D HA 0.008 4.851 4.640 0.339 0.000 0.232 60 D C 1.486 177.693 176.300 -0.156 0.000 1.192 60 D CA -0.295 53.670 54.000 -0.059 0.000 0.882 60 D CB 1.195 42.005 40.800 0.017 0.000 1.038 60 D HN 0.421 nan 8.370 nan 0.000 0.499 61 V N 1.827 121.525 119.914 -0.361 0.000 3.241 61 V HA -0.061 4.263 4.120 0.339 0.000 0.269 61 V C 1.439 177.676 176.094 0.239 0.000 1.151 61 V CA 1.077 63.193 62.300 -0.306 0.000 1.158 61 V CB -0.435 31.241 31.823 -0.245 0.000 0.764 61 V HN 0.345 nan 8.190 nan 0.000 0.508 62 S N -0.030 115.753 115.700 0.138 0.000 2.575 62 S HA 0.177 4.851 4.470 0.339 0.000 0.215 62 S C 1.005 175.725 174.600 0.200 0.000 0.966 62 S CA 0.711 59.013 58.200 0.169 0.000 0.911 62 S CB -0.053 63.198 63.200 0.085 0.000 0.780 62 S HN 0.699 nan 8.310 nan 0.000 0.514 63 S N 1.039 116.886 115.700 0.244 0.000 2.433 63 S HA 0.318 4.991 4.470 0.339 0.000 0.310 63 S C 0.765 175.571 174.600 0.343 0.000 1.097 63 S CA -0.669 57.665 58.200 0.223 0.000 1.103 63 S CB 1.304 64.591 63.200 0.145 0.000 0.992 63 S HN 0.366 nan 8.310 nan 0.000 0.469 64 E N 3.879 124.226 120.200 0.246 0.000 2.110 64 E HA -0.116 4.438 4.350 0.339 0.000 0.193 64 E C 2.037 178.763 176.600 0.210 0.000 0.988 64 E CA 1.292 57.831 56.400 0.232 0.000 0.804 64 E CB -0.169 29.610 29.700 0.131 0.000 0.745 64 E HN 0.865 nan 8.360 nan 0.000 0.458 65 A N 1.118 124.022 122.820 0.141 0.000 1.902 65 A HA -0.229 4.295 4.320 0.339 0.000 0.217 65 A C 1.783 179.416 177.584 0.082 0.000 1.181 65 A CA 1.947 54.039 52.037 0.091 0.000 0.623 65 A CB -0.522 18.514 19.000 0.059 0.000 0.818 65 A HN 0.210 nan 8.150 nan 0.000 0.443 66 D N -1.402 119.055 120.400 0.095 0.000 2.097 66 D HA -0.157 4.687 4.640 0.339 0.000 0.195 66 D C 1.622 177.875 176.300 -0.077 0.000 0.989 66 D CA 1.071 55.076 54.000 0.008 0.000 0.827 66 D CB -0.352 40.481 40.800 0.055 0.000 0.966 66 D HN 0.690 nan 8.370 nan 0.000 0.456 67 W N 0.949 122.243 121.300 -0.011 0.000 2.338 67 W HA -0.163 4.699 4.660 0.337 0.000 0.304 67 W C 2.599 179.053 176.519 -0.108 0.000 1.212 67 W CA 1.491 58.795 57.345 -0.068 0.000 1.264 67 W CB -0.651 28.853 29.460 0.074 0.000 1.142 67 W HN -0.071 nan 8.180 nan 0.000 0.512 68 T N 0.781 115.442 114.554 0.178 0.000 2.746 68 T HA -0.191 4.363 4.350 0.339 0.000 0.267 68 T C 1.840 176.545 174.700 0.007 0.000 1.039 68 T CA 1.374 63.521 62.100 0.079 0.000 1.142 68 T CB -0.537 68.368 68.868 0.061 0.000 0.866 68 T HN 0.064 nan 8.240 nan 0.000 0.444 69 L N 0.489 121.694 121.223 -0.030 0.000 2.056 69 L HA -0.048 4.496 4.340 0.339 0.000 0.207 69 L C 2.649 179.441 176.870 -0.132 0.000 1.078 69 L CA 0.721 55.517 54.840 -0.074 0.000 0.749 69 L CB -0.524 41.485 42.059 -0.084 0.000 0.901 69 L HN 0.134 nan 8.230 nan 0.000 0.433 70 V N -0.415 119.363 119.914 -0.226 0.000 2.295 70 V HA -0.312 4.012 4.120 0.339 0.000 0.246 70 V C 2.608 178.589 176.094 -0.189 0.000 1.049 70 V CA 1.577 63.682 62.300 -0.327 0.000 1.024 70 V CB -0.393 30.999 31.823 -0.718 0.000 0.648 70 V HN 0.364 nan 8.190 nan 0.000 0.447 71 M N -0.202 119.346 119.600 -0.085 0.000 2.108 71 M HA -0.159 4.525 4.480 0.339 0.000 0.261 71 M C 2.384 178.664 176.300 -0.035 0.000 1.066 71 M CA 2.311 57.604 55.300 -0.012 0.000 1.107 71 M CB -1.452 31.185 32.600 0.062 0.000 1.356 71 M HN 0.426 nan 8.290 nan 0.000 0.406 72 A N 0.010 122.805 122.820 -0.042 0.000 1.898 72 A HA 0.086 4.609 4.320 0.339 0.000 0.216 72 A C 2.428 179.979 177.584 -0.055 0.000 1.181 72 A CA 1.897 53.909 52.037 -0.041 0.000 0.620 72 A CB -0.804 18.175 19.000 -0.036 0.000 0.819 72 A HN 0.471 nan 8.150 nan 0.000 0.442 73 A N -0.567 122.205 122.820 -0.080 0.000 1.897 73 A HA 0.072 4.596 4.320 0.339 0.000 0.215 73 A C 2.201 179.734 177.584 -0.084 0.000 1.181 73 A CA 1.540 53.525 52.037 -0.086 0.000 0.620 73 A CB -0.891 18.039 19.000 -0.117 0.000 0.821 73 A HN 0.337 nan 8.150 nan 0.000 0.443 74 V N 0.161 120.017 119.914 -0.097 0.000 2.282 74 V HA -0.353 3.970 4.120 0.339 0.000 0.249 74 V C 2.641 178.707 176.094 -0.047 0.000 1.057 74 V CA 2.445 64.698 62.300 -0.078 0.000 1.032 74 V CB -0.877 30.898 31.823 -0.079 0.000 0.645 74 V HN 0.661 nan 8.190 nan 0.000 0.447 75 Q N -0.858 118.918 119.800 -0.039 0.000 2.245 75 Q HA -0.148 4.395 4.340 0.339 0.000 0.201 75 Q C 2.428 178.412 176.000 -0.026 0.000 0.955 75 Q CA 1.062 56.849 55.803 -0.027 0.000 0.870 75 Q CB -0.169 28.555 28.738 -0.023 0.000 0.945 75 Q HN 0.556 nan 8.270 nan 0.000 0.461 76 R N 0.958 121.439 120.500 -0.031 0.000 2.081 76 R HA -0.155 4.389 4.340 0.339 0.000 0.235 76 R C 2.183 178.469 176.300 -0.024 0.000 1.131 76 R CA 1.506 57.589 56.100 -0.028 0.000 0.960 76 R CB 0.047 30.328 30.300 -0.031 0.000 0.856 76 R HN 0.013 nan 8.270 nan 0.000 0.436 77 R N -0.335 120.148 120.500 -0.029 0.000 2.080 77 R HA 0.075 4.619 4.340 0.339 0.000 0.222 77 R C 1.670 177.962 176.300 -0.014 0.000 1.107 77 R CA 1.118 57.204 56.100 -0.023 0.000 0.980 77 R CB 0.176 30.457 30.300 -0.032 0.000 0.879 77 R HN 0.273 nan 8.270 nan 0.000 0.439 78 L N -0.961 120.254 121.223 -0.014 0.000 2.701 78 L HA 0.427 4.971 4.340 0.339 0.000 0.238 78 L C 0.606 177.474 176.870 -0.004 0.000 1.106 78 L CA 0.046 54.883 54.840 -0.004 0.000 0.898 78 L CB 1.041 43.100 42.059 0.000 0.000 1.188 78 L HN 0.463 nan 8.230 nan 0.000 0.508 79 G N 0.100 108.895 108.800 -0.009 0.000 2.498 79 G HA2 -0.180 3.983 3.960 0.339 0.000 0.651 79 G HA3 -0.180 3.983 3.960 0.339 0.000 0.651 79 G C -0.391 174.502 174.900 -0.011 0.000 1.284 79 G CA -0.762 44.333 45.100 -0.009 0.000 0.950 79 G HN -0.139 nan 8.290 nan 0.000 0.511 80 T N 1.047 115.594 114.554 -0.012 0.000 2.871 80 T HA 0.343 4.897 4.350 0.339 0.000 0.296 80 T C 1.160 175.853 174.700 -0.011 0.000 0.998 80 T CA 0.249 62.340 62.100 -0.015 0.000 1.162 80 T CB 0.304 69.161 68.868 -0.019 0.000 0.947 80 T HN 0.573 nan 8.240 nan 0.000 0.536 81 L N 4.187 125.404 121.223 -0.010 0.000 2.453 81 L HA 0.168 4.711 4.340 0.339 0.000 0.272 81 L C 1.135 178.001 176.870 -0.006 0.000 1.182 81 L CA -0.125 54.714 54.840 -0.001 0.000 0.858 81 L CB 0.402 42.465 42.059 0.007 0.000 1.120 81 L HN 0.827 nan 8.230 nan 0.000 0.474 82 N N 0.964 119.664 118.700 0.001 0.000 2.116 82 N HA 0.146 5.090 4.740 0.339 0.000 0.230 82 N C -1.042 174.469 175.510 0.002 0.000 1.326 82 N CA -0.207 52.841 53.050 -0.004 0.000 0.867 82 N CB 0.740 39.223 38.487 -0.008 0.000 1.174 82 N HN 0.161 nan 8.380 nan 0.000 0.506 83 V N 1.202 121.125 119.914 0.015 0.000 2.623 83 V HA 0.546 4.870 4.120 0.339 0.000 0.304 83 V C -1.526 174.595 176.094 0.045 0.000 1.054 83 V CA -0.809 61.505 62.300 0.024 0.000 0.882 83 V CB 2.120 33.958 31.823 0.025 0.000 1.002 83 V HN 0.180 nan 8.190 nan 0.000 0.424 84 L N 6.226 127.481 121.223 0.053 0.000 2.376 84 L HA 0.778 5.322 4.340 0.339 0.000 0.275 84 L C -0.869 176.055 176.870 0.090 0.000 0.987 84 L CA -0.190 54.703 54.840 0.090 0.000 0.828 84 L CB 2.058 44.176 42.059 0.099 0.000 1.249 84 L HN 0.439 nan 8.230 nan 0.000 0.409 85 V N 5.005 124.985 119.914 0.110 0.000 2.313 85 V HA 0.433 4.757 4.120 0.339 0.000 0.278 85 V C -0.111 176.062 176.094 0.131 0.000 1.017 85 V CA -0.704 61.656 62.300 0.100 0.000 0.823 85 V CB 1.000 32.873 31.823 0.084 0.000 1.010 85 V HN 0.699 nan 8.190 nan 0.000 0.443 86 N N 3.986 122.763 118.700 0.128 0.000 2.605 86 N HA 0.081 5.025 4.740 0.339 0.000 0.258 86 N C 0.766 176.337 175.510 0.102 0.000 1.156 86 N CA 0.155 53.298 53.050 0.154 0.000 1.008 86 N CB 0.662 39.230 38.487 0.136 0.000 1.354 86 N HN 0.758 nan 8.380 nan 0.000 0.509 87 N N 0.939 119.697 118.700 0.097 0.000 2.348 87 N HA 0.066 5.010 4.740 0.339 0.000 0.183 87 N C 0.151 175.699 175.510 0.064 0.000 1.094 87 N CA -0.246 52.846 53.050 0.071 0.000 0.885 87 N CB 0.374 38.902 38.487 0.068 0.000 1.065 87 N HN 0.365 nan 8.380 nan 0.000 0.472 88 A N -0.141 122.715 122.820 0.061 0.000 2.540 88 A HA 0.530 5.053 4.320 0.339 0.000 0.239 88 A C 0.666 178.282 177.584 0.054 0.000 1.061 88 A CA 0.748 52.809 52.037 0.039 0.000 0.758 88 A CB -0.433 18.562 19.000 -0.009 0.000 0.991 88 A HN 0.455 nan 8.150 nan 0.000 0.502 89 G N 0.131 108.965 108.800 0.058 0.000 2.451 89 G HA2 0.568 4.732 3.960 0.339 0.000 0.292 89 G HA3 0.568 4.732 3.960 0.339 0.000 0.292 89 G C -0.994 173.961 174.900 0.092 0.000 1.427 89 G CA -0.117 45.033 45.100 0.084 0.000 0.792 89 G HN 1.698 nan 8.290 nan 0.000 0.498 90 I N -2.132 118.517 120.570 0.131 0.000 2.769 90 I HA 0.868 5.242 4.170 0.339 0.000 0.298 90 I C -1.639 174.576 176.117 0.163 0.000 1.128 90 I CA -1.416 59.950 61.300 0.109 0.000 1.031 90 I CB 2.423 40.474 38.000 0.085 0.000 1.235 90 I HN 0.546 nan 8.210 nan 0.000 0.423 91 L N 6.000 127.232 121.223 0.015 0.000 2.298 91 L HA 0.673 5.217 4.340 0.339 0.000 0.284 91 L C -1.451 175.415 176.870 -0.005 0.000 1.013 91 L CA -0.242 54.496 54.840 -0.170 0.000 0.824 91 L CB 1.178 42.981 42.059 -0.426 0.000 1.221 91 L HN 0.631 nan 8.230 nan 0.000 0.418 92 L N 7.035 128.325 121.223 0.111 0.000 2.381 92 L HA 0.708 5.251 4.340 0.339 0.000 0.268 92 L C -2.231 174.783 176.870 0.240 0.000 0.997 92 L CA -1.639 53.294 54.840 0.154 0.000 0.818 92 L CB 2.348 44.491 42.059 0.140 0.000 1.310 92 L HN 0.486 nan 8.230 nan 0.000 0.416 93 P HA 0.585 nan 4.420 nan 0.000 0.280 93 P C -0.724 176.562 177.300 -0.023 0.000 1.272 93 P CA -0.470 62.621 63.100 -0.014 0.000 0.819 93 P CB 1.866 33.473 31.700 -0.155 0.000 1.122 94 G N 0.457 109.197 108.800 -0.101 0.000 2.169 94 G HA2 0.362 4.526 3.960 0.339 0.000 0.286 94 G HA3 0.362 4.526 3.960 0.339 0.000 0.286 94 G C -1.432 173.411 174.900 -0.096 0.000 1.742 94 G CA -0.735 44.323 45.100 -0.071 0.000 0.904 94 G HN 0.678 nan 8.290 nan 0.000 0.735 95 D N 1.843 122.183 120.400 -0.099 0.000 2.423 95 D HA 0.490 5.333 4.640 0.339 0.000 0.255 95 D C 1.666 177.917 176.300 -0.082 0.000 1.174 95 D CA -0.976 52.969 54.000 -0.092 0.000 1.008 95 D CB 0.637 41.384 40.800 -0.088 0.000 1.101 95 D HN 0.145 nan 8.370 nan 0.000 0.516 96 M N -0.546 119.008 119.600 -0.078 0.000 2.319 96 M HA -0.045 4.639 4.480 0.339 0.000 0.265 96 M C 1.748 178.016 176.300 -0.055 0.000 1.068 96 M CA 1.275 56.528 55.300 -0.078 0.000 1.118 96 M CB -1.040 31.519 32.600 -0.069 0.000 1.395 96 M HN 0.717 nan 8.290 nan 0.000 0.435 97 E N -0.024 120.149 120.200 -0.046 0.000 2.112 97 E HA -0.111 4.443 4.350 0.339 0.000 0.190 97 E C 1.374 177.957 176.600 -0.029 0.000 0.979 97 E CA 1.637 58.017 56.400 -0.033 0.000 0.814 97 E CB 0.358 30.040 29.700 -0.030 0.000 0.762 97 E HN 0.515 nan 8.360 nan 0.000 0.460 98 T N -3.326 111.208 114.554 -0.034 0.000 3.058 98 T HA 0.306 4.859 4.350 0.339 0.000 0.278 98 T C 0.735 175.420 174.700 -0.024 0.000 0.974 98 T CA 0.022 62.106 62.100 -0.026 0.000 0.893 98 T CB 0.673 69.525 68.868 -0.027 0.000 1.138 98 T HN 0.121 nan 8.240 nan 0.000 0.529 99 G N 1.680 110.459 108.800 -0.034 0.000 2.554 99 G HA2 0.405 4.568 3.960 0.339 0.000 0.238 99 G HA3 0.405 4.568 3.960 0.339 0.000 0.238 99 G C -0.351 174.550 174.900 0.001 0.000 1.259 99 G CA -0.767 44.318 45.100 -0.025 0.000 0.843 99 G HN 0.497 nan 8.290 nan 0.000 0.582 100 R N 1.356 121.870 120.500 0.024 0.000 2.298 100 R HA 0.137 4.681 4.340 0.339 0.000 0.310 100 R C 1.221 177.573 176.300 0.086 0.000 1.068 100 R CA -0.847 55.280 56.100 0.045 0.000 0.957 100 R CB 1.310 31.637 30.300 0.044 0.000 1.003 100 R HN 0.453 nan 8.270 nan 0.000 0.454 101 L N 4.297 125.574 121.223 0.090 0.000 2.043 101 L HA -0.252 4.292 4.340 0.339 0.000 0.212 101 L C 2.160 179.114 176.870 0.140 0.000 1.075 101 L CA 2.022 56.947 54.840 0.142 0.000 0.752 101 L CB -0.447 41.677 42.059 0.108 0.000 0.891 101 L HN 0.758 nan 8.230 nan 0.000 0.432 102 E N -1.727 118.526 120.200 0.089 0.000 2.153 102 E HA -0.256 4.298 4.350 0.339 0.000 0.194 102 E C 1.418 178.070 176.600 0.086 0.000 0.988 102 E CA 1.473 57.913 56.400 0.068 0.000 0.811 102 E CB -0.584 29.143 29.700 0.046 0.000 0.746 102 E HN 0.528 nan 8.360 nan 0.000 0.466 103 D N 0.381 120.848 120.400 0.111 0.000 2.123 103 D HA -0.108 4.736 4.640 0.339 0.000 0.200 103 D C 1.622 178.049 176.300 0.210 0.000 0.976 103 D CA 0.682 54.761 54.000 0.131 0.000 0.831 103 D CB -0.435 40.434 40.800 0.115 0.000 0.974 103 D HN 0.167 nan 8.370 nan 0.000 0.469 104 F N 2.107 122.084 119.950 0.044 0.000 2.126 104 F HA -0.179 4.551 4.527 0.338 0.000 0.299 104 F C 2.364 178.186 175.800 0.035 0.000 1.096 104 F CA 0.997 59.024 58.000 0.045 0.000 1.255 104 F CB -0.527 38.494 39.000 0.036 0.000 0.997 104 F HN -0.166 nan 8.300 nan 0.000 0.479 105 S N 0.107 115.799 115.700 -0.013 0.000 2.368 105 S HA -0.217 4.456 4.470 0.339 0.000 0.225 105 S C 2.138 176.691 174.600 -0.079 0.000 1.030 105 S CA 1.340 59.458 58.200 -0.137 0.000 0.999 105 S CB -0.404 62.762 63.200 -0.056 0.000 0.844 105 S HN 0.384 nan 8.310 nan 0.000 0.459 106 R N 0.805 121.307 120.500 0.004 0.000 2.081 106 R HA 0.016 4.560 4.340 0.339 0.000 0.235 106 R C 2.165 178.485 176.300 0.033 0.000 1.131 106 R CA 1.030 57.143 56.100 0.022 0.000 0.960 106 R CB -0.354 29.975 30.300 0.048 0.000 0.856 106 R HN 0.344 nan 8.270 nan 0.000 0.436 107 L N 0.450 121.717 121.223 0.073 0.000 2.042 107 L HA -0.221 4.322 4.340 0.339 0.000 0.210 107 L C 2.349 179.231 176.870 0.019 0.000 1.076 107 L CA 1.264 56.167 54.840 0.105 0.000 0.749 107 L CB -0.370 41.828 42.059 0.232 0.000 0.893 107 L HN 0.272 nan 8.230 nan 0.000 0.432 108 L N -0.317 120.849 121.223 -0.096 0.000 2.046 108 L HA -0.238 4.306 4.340 0.339 0.000 0.208 108 L C 2.696 179.516 176.870 -0.083 0.000 1.077 108 L CA 1.329 56.078 54.840 -0.152 0.000 0.747 108 L CB -0.499 41.358 42.059 -0.337 0.000 0.896 108 L HN 0.265 nan 8.230 nan 0.000 0.432 109 K N 0.395 120.756 120.400 -0.065 0.000 2.026 109 K HA -0.182 4.342 4.320 0.339 0.000 0.208 109 K C 2.059 178.667 176.600 0.013 0.000 1.048 109 K CA 1.348 57.619 56.287 -0.027 0.000 0.929 109 K CB 0.129 32.618 32.500 -0.019 0.000 0.713 109 K HN 0.134 nan 8.250 nan 0.000 0.439 110 I N 1.575 122.159 120.570 0.024 0.000 2.400 110 I HA -0.131 4.243 4.170 0.339 0.000 0.248 110 I C 1.526 177.674 176.117 0.050 0.000 1.109 110 I CA 1.020 62.346 61.300 0.043 0.000 1.425 110 I CB -1.092 36.936 38.000 0.046 0.000 1.094 110 I HN 0.227 nan 8.210 nan 0.000 0.425 111 N N 0.159 118.882 118.700 0.038 0.000 2.336 111 N HA -0.034 4.910 4.740 0.339 0.000 0.177 111 N C 1.711 177.232 175.510 0.018 0.000 1.018 111 N CA 1.193 54.259 53.050 0.027 0.000 0.878 111 N CB -0.082 38.403 38.487 -0.004 0.000 0.997 111 N HN 0.257 nan 8.380 nan 0.000 0.433 112 T N 0.398 114.958 114.554 0.009 0.000 3.045 112 T HA 0.136 4.689 4.350 0.339 0.000 0.239 112 T C 1.512 176.238 174.700 0.043 0.000 1.008 112 T CA 0.290 62.397 62.100 0.012 0.000 1.143 112 T CB 0.250 69.106 68.868 -0.021 0.000 0.894 112 T HN 0.158 nan 8.240 nan 0.000 0.451 113 E N 1.991 122.207 120.200 0.026 0.000 2.153 113 E HA -0.115 4.439 4.350 0.339 0.000 0.194 113 E C 2.506 179.176 176.600 0.118 0.000 0.988 113 E CA 1.404 57.836 56.400 0.053 0.000 0.811 113 E CB -0.131 29.574 29.700 0.010 0.000 0.746 113 E HN 0.543 nan 8.360 nan 0.000 0.466 114 S N 0.632 116.408 115.700 0.125 0.000 2.370 114 S HA -0.144 4.530 4.470 0.339 0.000 0.226 114 S C 2.220 176.885 174.600 0.108 0.000 1.033 114 S CA 1.136 59.457 58.200 0.202 0.000 1.011 114 S CB -0.603 62.728 63.200 0.218 0.000 0.852 114 S HN 0.056 nan 8.310 nan 0.000 0.457 115 V N 1.067 121.027 119.914 0.077 0.000 2.427 115 V HA -0.047 4.277 4.120 0.339 0.000 0.248 115 V C 2.079 178.146 176.094 -0.046 0.000 1.051 115 V CA 1.822 64.132 62.300 0.017 0.000 1.048 115 V CB -1.029 30.815 31.823 0.036 0.000 0.666 115 V HN 0.526 nan 8.190 nan 0.000 0.456 116 F N 0.874 120.756 119.950 -0.114 0.000 2.069 116 F HA -0.232 4.498 4.527 0.339 0.000 0.298 116 F C 2.105 177.763 175.800 -0.237 0.000 1.113 116 F CA 2.058 59.977 58.000 -0.135 0.000 1.214 116 F CB -0.200 38.744 39.000 -0.093 0.000 0.978 116 F HN 0.068 nan 8.300 nan 0.000 0.474 117 I N 0.102 120.564 120.570 -0.181 0.000 2.179 117 I HA -0.220 4.153 4.170 0.339 0.000 0.242 117 I C 2.787 178.327 176.117 -0.962 0.000 1.088 117 I CA 1.419 62.415 61.300 -0.507 0.000 1.357 117 I CB -1.407 36.280 38.000 -0.521 0.000 1.051 117 I HN 0.304 nan 8.210 nan 0.000 0.409 118 G N 0.050 108.140 108.800 -1.183 0.000 2.418 118 G HA2 -0.233 3.931 3.960 0.339 0.000 0.217 118 G HA3 -0.233 3.931 3.960 0.339 0.000 0.217 118 G C 1.696 176.233 174.900 -0.604 0.000 1.158 118 G CA 1.017 45.304 45.100 -1.356 0.000 0.771 118 G HN 0.414 nan 8.290 nan 0.000 0.545 119 C N -0.179 118.869 119.300 -0.420 0.000 2.446 119 C HA -0.000 4.664 4.460 0.339 0.000 0.277 119 C C 2.774 177.562 174.990 -0.335 0.000 1.275 119 C CA 1.068 59.910 59.018 -0.294 0.000 1.727 119 C CB -0.805 26.793 27.740 -0.236 0.000 2.010 119 C HN 0.654 nan 8.230 nan 0.000 0.486 120 Q N 0.533 120.046 119.800 -0.479 0.000 2.061 120 Q HA -0.250 4.294 4.340 0.339 0.000 0.204 120 Q C 2.178 178.007 176.000 -0.285 0.000 0.984 120 Q CA 1.794 57.343 55.803 -0.423 0.000 0.846 120 Q CB -0.159 28.243 28.738 -0.559 0.000 0.902 120 Q HN 0.684 nan 8.270 nan 0.000 0.421 121 Q N -1.021 118.589 119.800 -0.315 0.000 2.245 121 Q HA -0.022 4.522 4.340 0.339 0.000 0.201 121 Q C 1.979 177.897 176.000 -0.136 0.000 0.955 121 Q CA 0.803 56.490 55.803 -0.193 0.000 0.870 121 Q CB 0.085 28.725 28.738 -0.164 0.000 0.945 121 Q HN 0.564 nan 8.270 nan 0.000 0.461 122 G N 1.271 109.975 108.800 -0.160 0.000 2.408 122 G HA2 -0.203 3.960 3.960 0.339 0.000 0.217 122 G HA3 -0.203 3.960 3.960 0.339 0.000 0.217 122 G C 1.430 176.270 174.900 -0.100 0.000 1.150 122 G CA 0.368 45.414 45.100 -0.089 0.000 0.776 122 G HN 0.195 nan 8.290 nan 0.000 0.542 123 I N 1.424 121.919 120.570 -0.124 0.000 2.179 123 I HA -0.196 4.177 4.170 0.339 0.000 0.242 123 I C 3.291 179.293 176.117 -0.191 0.000 1.088 123 I CA 1.024 62.248 61.300 -0.127 0.000 1.357 123 I CB -0.195 37.760 38.000 -0.074 0.000 1.051 123 I HN 0.239 nan 8.210 nan 0.000 0.409 124 A N 0.680 123.405 122.820 -0.158 0.000 1.908 124 A HA -0.185 4.338 4.320 0.339 0.000 0.218 124 A C 2.520 180.019 177.584 -0.142 0.000 1.181 124 A CA 1.946 53.890 52.037 -0.155 0.000 0.627 124 A CB -0.838 18.096 19.000 -0.109 0.000 0.818 124 A HN 0.446 nan 8.150 nan 0.000 0.445 125 A N -0.931 121.826 122.820 -0.105 0.000 1.969 125 A HA 0.008 4.532 4.320 0.339 0.000 0.218 125 A C 2.109 179.637 177.584 -0.093 0.000 1.169 125 A CA 1.673 53.663 52.037 -0.078 0.000 0.635 125 A CB -0.387 18.589 19.000 -0.039 0.000 0.810 125 A HN 0.527 nan 8.150 nan 0.000 0.445 126 M N -0.587 118.942 119.600 -0.118 0.000 2.382 126 M HA 0.043 4.727 4.480 0.339 0.000 0.247 126 M C 1.701 177.898 176.300 -0.171 0.000 1.104 126 M CA 0.622 55.856 55.300 -0.109 0.000 1.030 126 M CB 0.163 32.719 32.600 -0.072 0.000 1.424 126 M HN 0.532 nan 8.290 nan 0.000 0.486 127 K N 0.538 120.752 120.400 -0.309 0.000 2.211 127 K HA -0.156 4.368 4.320 0.339 0.000 0.203 127 K C 1.650 178.067 176.600 -0.305 0.000 1.050 127 K CA 1.568 57.516 56.287 -0.565 0.000 0.945 127 K CB -0.141 31.658 32.500 -1.168 0.000 0.732 127 K HN 0.084 nan 8.250 nan 0.000 0.451 128 E N 1.160 121.248 120.200 -0.186 0.000 2.072 128 E HA -0.077 4.476 4.350 0.339 0.000 0.190 128 E C 1.115 177.686 176.600 -0.048 0.000 0.982 128 E CA 1.780 58.125 56.400 -0.091 0.000 0.803 128 E CB 0.022 29.678 29.700 -0.072 0.000 0.755 128 E HN 0.348 nan 8.360 nan 0.000 0.453 129 T N -1.247 113.276 114.554 -0.050 0.000 2.955 129 T HA 0.497 5.051 4.350 0.339 0.000 0.251 129 T C 0.214 174.903 174.700 -0.019 0.000 1.002 129 T CA 0.312 62.397 62.100 -0.026 0.000 0.970 129 T CB 0.985 69.837 68.868 -0.026 0.000 1.091 129 T HN 0.391 nan 8.240 nan 0.000 0.495 130 G N -0.340 108.444 108.800 -0.027 0.000 2.479 130 G HA2 0.434 4.597 3.960 0.339 0.000 0.686 130 G HA3 0.434 4.597 3.960 0.339 0.000 0.686 130 G C -0.313 174.576 174.900 -0.018 0.000 1.295 130 G CA -0.509 44.584 45.100 -0.012 0.000 0.922 130 G HN 0.870 nan 8.290 nan 0.000 0.582 131 G N -1.709 107.084 108.800 -0.012 0.000 2.323 131 G HA2 0.746 4.910 3.960 0.339 0.000 0.291 131 G HA3 0.746 4.910 3.960 0.339 0.000 0.291 131 G C -0.867 174.025 174.900 -0.014 0.000 1.278 131 G CA 0.740 45.831 45.100 -0.015 0.000 0.860 131 G HN 1.945 nan 8.290 nan 0.000 0.504 132 S N -0.369 115.323 115.700 -0.014 0.000 2.614 132 S HA 0.690 5.364 4.470 0.339 0.000 0.288 132 S C -0.683 173.916 174.600 -0.001 0.000 1.137 132 S CA -0.444 57.747 58.200 -0.015 0.000 0.992 132 S CB 1.411 64.592 63.200 -0.031 0.000 1.026 132 S HN 0.626 nan 8.310 nan 0.000 0.486 133 I N 3.219 123.790 120.570 0.002 0.000 2.406 133 I HA 0.495 4.868 4.170 0.339 0.000 0.290 133 I C -1.121 175.007 176.117 0.018 0.000 0.999 133 I CA -0.710 60.597 61.300 0.011 0.000 1.124 133 I CB 1.419 39.417 38.000 -0.003 0.000 1.289 133 I HN 0.493 nan 8.210 nan 0.000 0.441 134 I N 6.254 126.843 120.570 0.033 0.000 2.410 134 I HA 0.310 4.684 4.170 0.339 0.000 0.286 134 I C -0.581 175.562 176.117 0.044 0.000 1.009 134 I CA -0.422 60.902 61.300 0.040 0.000 1.111 134 I CB 1.276 39.303 38.000 0.045 0.000 1.262 134 I HN 0.447 nan 8.210 nan 0.000 0.443 135 N N 6.418 125.139 118.700 0.035 0.000 2.425 135 N HA 0.370 5.314 4.740 0.339 0.000 0.268 135 N C -0.665 174.841 175.510 -0.006 0.000 0.991 135 N CA -0.676 52.387 53.050 0.022 0.000 0.931 135 N CB 1.763 40.260 38.487 0.016 0.000 1.130 135 N HN 0.428 nan 8.380 nan 0.000 0.493 136 M N 2.799 122.395 119.600 -0.007 0.000 2.143 136 M HA 0.370 5.053 4.480 0.339 0.000 0.348 136 M C -0.026 176.213 176.300 -0.102 0.000 1.375 136 M CA -0.373 54.906 55.300 -0.035 0.000 1.124 136 M CB -0.054 32.552 32.600 0.009 0.000 1.669 136 M HN 0.694 nan 8.290 nan 0.000 0.469 137 A N 3.023 125.705 122.820 -0.230 0.000 3.936 137 A HA 0.942 5.466 4.320 0.339 0.000 0.160 137 A C -0.459 176.988 177.584 -0.228 0.000 1.286 137 A CA -0.124 51.707 52.037 -0.343 0.000 1.236 137 A CB 0.661 19.240 19.000 -0.701 0.000 1.604 137 A HN 0.711 nan 8.150 nan 0.000 0.674 138 S N -3.001 112.574 115.700 -0.209 0.000 2.552 138 S HA 0.322 4.995 4.470 0.339 0.000 0.272 138 S C 0.307 174.950 174.600 0.071 0.000 1.150 138 S CA 0.211 58.409 58.200 -0.004 0.000 0.849 138 S CB 1.159 64.407 63.200 0.081 0.000 1.113 138 S HN 1.608 nan 8.310 nan 0.000 0.458 139 V N 3.720 123.626 119.914 -0.013 0.000 2.546 139 V HA -0.096 4.227 4.120 0.339 0.000 0.254 139 V C 2.301 178.035 176.094 -0.601 0.000 1.076 139 V CA 3.136 65.254 62.300 -0.304 0.000 1.087 139 V CB -0.736 30.918 31.823 -0.281 0.000 0.674 139 V HN 1.066 nan 8.190 nan 0.000 0.470 140 S N -0.067 115.485 115.700 -0.246 0.000 2.555 140 S HA -0.119 4.555 4.470 0.339 0.000 0.230 140 S C 2.003 176.532 174.600 -0.118 0.000 0.978 140 S CA 1.155 59.246 58.200 -0.182 0.000 0.934 140 S CB -0.530 62.687 63.200 0.029 0.000 0.766 140 S HN 0.896 nan 8.310 nan 0.000 0.533 141 S N 1.352 117.026 115.700 -0.043 0.000 2.419 141 S HA -0.066 4.608 4.470 0.339 0.000 0.233 141 S C 1.706 176.398 174.600 0.155 0.000 1.016 141 S CA 0.725 58.980 58.200 0.093 0.000 0.974 141 S CB -0.910 62.448 63.200 0.264 0.000 0.786 141 S HN 0.981 nan 8.310 nan 0.000 0.492 142 W N 0.069 121.391 121.300 0.037 0.000 2.904 142 W HA 0.508 5.364 4.660 0.327 0.000 0.265 142 W C -0.087 176.440 176.519 0.014 0.000 1.138 142 W CA -0.608 56.745 57.345 0.013 0.000 1.455 142 W CB -0.168 29.280 29.460 -0.019 0.000 0.924 142 W HN 0.214 nan 8.180 nan 0.000 0.619 143 L N 5.701 126.537 121.223 -0.645 0.000 2.264 143 L HA 0.532 5.075 4.340 0.339 0.000 0.287 143 L C -2.358 174.360 176.870 -0.253 0.000 1.039 143 L CA -2.444 52.057 54.840 -0.564 0.000 0.829 143 L CB 0.609 42.016 42.059 -1.087 0.000 1.211 143 L HN -0.327 nan 8.230 nan 0.000 0.427 144 P HA 0.230 nan 4.420 nan 0.000 0.271 144 P C -0.960 176.319 177.300 -0.036 0.000 1.216 144 P CA 0.129 63.206 63.100 -0.039 0.000 0.776 144 P CB 0.995 32.692 31.700 -0.005 0.000 0.881 145 I N 1.900 122.473 120.570 0.004 0.000 2.468 145 I HA 0.161 4.535 4.170 0.339 0.000 0.285 145 I C 1.729 177.860 176.117 0.023 0.000 1.039 145 I CA -0.582 60.739 61.300 0.035 0.000 1.074 145 I CB 2.170 40.237 38.000 0.111 0.000 1.228 145 I HN 0.421 nan 8.210 nan 0.000 0.436 146 E N 5.902 126.091 120.200 -0.019 0.000 2.085 146 E HA -0.256 4.297 4.350 0.339 0.000 0.194 146 E C 1.411 177.953 176.600 -0.098 0.000 0.994 146 E CA 1.598 57.968 56.400 -0.050 0.000 0.801 146 E CB 0.198 29.867 29.700 -0.052 0.000 0.743 146 E HN 0.736 nan 8.360 nan 0.000 0.453 147 Q N -0.591 119.097 119.800 -0.187 0.000 2.365 147 Q HA -0.083 4.460 4.340 0.339 0.000 0.203 147 Q C -0.202 175.477 176.000 -0.534 0.000 0.929 147 Q CA 0.464 56.045 55.803 -0.370 0.000 0.948 147 Q CB 0.040 28.477 28.738 -0.502 0.000 1.043 147 Q HN 0.549 nan 8.270 nan 0.000 0.505 148 Y N -0.138 120.153 120.300 -0.015 0.000 2.629 148 Y HA 0.476 5.231 4.550 0.342 0.000 0.282 148 Y C 1.507 177.433 175.900 0.043 0.000 0.994 148 Y CA -0.287 57.827 58.100 0.023 0.000 1.126 148 Y CB 0.774 39.248 38.460 0.024 0.000 1.187 148 Y HN 0.186 nan 8.280 nan 0.000 0.600 149 A N 0.419 123.277 122.820 0.063 0.000 1.865 149 A HA -0.168 4.356 4.320 0.339 0.000 0.217 149 A C 2.412 179.960 177.584 -0.061 0.000 1.191 149 A CA 2.268 54.291 52.037 -0.022 0.000 0.623 149 A CB -1.088 17.845 19.000 -0.113 0.000 0.826 149 A HN 0.647 nan 8.150 nan 0.000 0.444 150 G N -2.136 106.601 108.800 -0.105 0.000 2.422 150 G HA2 -0.248 3.916 3.960 0.339 0.000 0.218 150 G HA3 -0.248 3.916 3.960 0.339 0.000 0.218 150 G C 1.561 176.612 174.900 0.252 0.000 1.146 150 G CA 1.252 46.286 45.100 -0.110 0.000 0.769 150 G HN 0.594 nan 8.290 nan 0.000 0.547 151 Y N 2.847 123.236 120.300 0.149 0.000 2.145 151 Y HA -0.234 4.517 4.550 0.336 0.000 0.286 151 Y C 3.164 179.118 175.900 0.089 0.000 1.145 151 Y CA 2.003 60.179 58.100 0.126 0.000 1.148 151 Y CB -0.341 38.170 38.460 0.085 0.000 0.981 151 Y HN 0.325 nan 8.280 nan 0.000 0.507 152 S N 0.461 116.247 115.700 0.143 0.000 2.365 152 S HA -0.290 4.383 4.470 0.339 0.000 0.225 152 S C 2.260 176.865 174.600 0.008 0.000 1.039 152 S CA 1.330 59.551 58.200 0.034 0.000 1.033 152 S CB -1.348 61.892 63.200 0.066 0.000 0.887 152 S HN 0.550 nan 8.310 nan 0.000 0.447 153 A N 2.354 125.213 122.820 0.066 0.000 1.933 153 A HA -0.040 4.483 4.320 0.339 0.000 0.218 153 A C 2.576 180.236 177.584 0.126 0.000 1.175 153 A CA 2.202 54.314 52.037 0.126 0.000 0.628 153 A CB -1.357 17.764 19.000 0.200 0.000 0.814 153 A HN 0.879 nan 8.150 nan 0.000 0.444 154 S N -0.384 115.382 115.700 0.110 0.000 2.382 154 S HA -0.166 4.508 4.470 0.339 0.000 0.228 154 S C 1.804 176.357 174.600 -0.079 0.000 1.027 154 S CA 1.493 59.701 58.200 0.013 0.000 0.991 154 S CB -0.216 62.979 63.200 -0.008 0.000 0.823 154 S HN 0.421 nan 8.310 nan 0.000 0.469 155 K N 1.646 121.941 120.400 -0.176 0.000 2.243 155 K HA 0.364 4.888 4.320 0.339 0.000 0.201 155 K C 2.436 179.026 176.600 -0.017 0.000 1.051 155 K CA 1.011 57.197 56.287 -0.169 0.000 0.970 155 K CB -1.110 31.195 32.500 -0.324 0.000 0.755 155 K HN 0.487 nan 8.250 nan 0.000 0.465 156 A N 1.642 124.481 122.820 0.031 0.000 1.902 156 A HA -0.093 4.431 4.320 0.339 0.000 0.217 156 A C 2.398 180.031 177.584 0.081 0.000 1.181 156 A CA 2.015 54.109 52.037 0.094 0.000 0.623 156 A CB -0.573 18.484 19.000 0.096 0.000 0.818 156 A HN 0.261 nan 8.150 nan 0.000 0.443 157 A N -0.533 122.321 122.820 0.057 0.000 1.902 157 A HA -0.032 4.492 4.320 0.339 0.000 0.217 157 A C 2.225 179.838 177.584 0.050 0.000 1.181 157 A CA 1.814 53.881 52.037 0.050 0.000 0.623 157 A CB -0.994 18.027 19.000 0.035 0.000 0.818 157 A HN 0.403 nan 8.150 nan 0.000 0.443 158 V N 0.113 120.045 119.914 0.030 0.000 2.332 158 V HA -0.254 4.069 4.120 0.339 0.000 0.248 158 V C 2.805 178.934 176.094 0.058 0.000 1.055 158 V CA 2.389 64.706 62.300 0.028 0.000 1.038 158 V CB -0.823 30.990 31.823 -0.016 0.000 0.651 158 V HN 0.587 nan 8.190 nan 0.000 0.450 159 S N 0.219 115.977 115.700 0.097 0.000 2.368 159 S HA -0.185 4.488 4.470 0.339 0.000 0.225 159 S C 2.201 176.865 174.600 0.107 0.000 1.030 159 S CA 1.435 59.727 58.200 0.153 0.000 0.999 159 S CB -0.498 62.852 63.200 0.251 0.000 0.844 159 S HN 0.672 nan 8.310 nan 0.000 0.459 160 A N 1.474 124.346 122.820 0.088 0.000 1.898 160 A HA 0.041 4.565 4.320 0.339 0.000 0.216 160 A C 2.111 179.732 177.584 0.063 0.000 1.181 160 A CA 1.025 53.104 52.037 0.069 0.000 0.620 160 A CB -0.708 18.330 19.000 0.064 0.000 0.819 160 A HN 0.446 nan 8.150 nan 0.000 0.442 161 L N -0.638 120.625 121.223 0.068 0.000 2.083 161 L HA -0.175 4.368 4.340 0.339 0.000 0.209 161 L C 2.774 179.665 176.870 0.036 0.000 1.083 161 L CA 1.722 56.601 54.840 0.065 0.000 0.752 161 L CB -1.019 41.089 42.059 0.082 0.000 0.899 161 L HN 0.346 nan 8.230 nan 0.000 0.433 162 T N -0.578 114.002 114.554 0.043 0.000 2.684 162 T HA -0.204 4.349 4.350 0.339 0.000 0.267 162 T C 2.040 176.758 174.700 0.031 0.000 1.036 162 T CA 1.350 63.472 62.100 0.037 0.000 1.148 162 T CB -0.181 68.726 68.868 0.065 0.000 0.863 162 T HN 0.305 nan 8.240 nan 0.000 0.436 163 R N 0.799 121.322 120.500 0.039 0.000 2.092 163 R HA 0.066 4.610 4.340 0.339 0.000 0.231 163 R C 2.839 179.148 176.300 0.016 0.000 1.119 163 R CA 1.173 57.289 56.100 0.026 0.000 0.970 163 R CB -0.461 29.857 30.300 0.029 0.000 0.864 163 R HN 0.367 nan 8.270 nan 0.000 0.440 164 A N 1.362 124.195 122.820 0.020 0.000 1.902 164 A HA -0.121 4.403 4.320 0.339 0.000 0.217 164 A C 2.380 179.963 177.584 -0.002 0.000 1.181 164 A CA 1.716 53.761 52.037 0.014 0.000 0.623 164 A CB -0.615 18.403 19.000 0.031 0.000 0.818 164 A HN 0.391 nan 8.150 nan 0.000 0.443 165 A N -0.147 122.668 122.820 -0.009 0.000 1.877 165 A HA 0.168 4.692 4.320 0.339 0.000 0.216 165 A C 2.528 180.107 177.584 -0.008 0.000 1.186 165 A CA 2.140 54.163 52.037 -0.023 0.000 0.620 165 A CB -1.083 17.892 19.000 -0.042 0.000 0.822 165 A HN 1.077 nan 8.150 nan 0.000 0.443 166 A N -0.616 122.203 122.820 -0.003 0.000 1.902 166 A HA -0.048 4.476 4.320 0.339 0.000 0.217 166 A C 2.154 179.729 177.584 -0.014 0.000 1.181 166 A CA 1.790 53.825 52.037 -0.002 0.000 0.623 166 A CB -0.599 18.402 19.000 0.002 0.000 0.818 166 A HN 0.688 nan 8.150 nan 0.000 0.443 167 L N -0.347 120.866 121.223 -0.017 0.000 2.056 167 L HA -0.053 4.490 4.340 0.339 0.000 0.207 167 L C 2.514 179.354 176.870 -0.051 0.000 1.078 167 L CA 2.416 57.238 54.840 -0.029 0.000 0.749 167 L CB -0.684 41.362 42.059 -0.021 0.000 0.901 167 L HN 0.272 nan 8.230 nan 0.000 0.433 168 S N -1.221 114.451 115.700 -0.047 0.000 2.359 168 S HA -0.240 4.433 4.470 0.339 0.000 0.224 168 S C 2.070 176.585 174.600 -0.142 0.000 1.035 168 S CA 1.585 59.740 58.200 -0.076 0.000 1.018 168 S CB -0.743 62.436 63.200 -0.035 0.000 0.876 168 S HN 0.659 nan 8.310 nan 0.000 0.448 169 C N 0.900 120.158 119.300 -0.069 0.000 2.432 169 C HA -0.037 4.627 4.460 0.339 0.000 0.277 169 C C 2.789 177.685 174.990 -0.156 0.000 1.249 169 C CA 0.857 59.837 59.018 -0.064 0.000 1.725 169 C CB -1.160 26.628 27.740 0.079 0.000 2.028 169 C HN 0.590 nan 8.230 nan 0.000 0.477 170 R N 1.154 121.597 120.500 -0.096 0.000 2.073 170 R HA -0.132 4.412 4.340 0.339 0.000 0.234 170 R C 2.170 178.391 176.300 -0.131 0.000 1.134 170 R CA 1.532 57.579 56.100 -0.089 0.000 0.952 170 R CB -0.207 30.060 30.300 -0.055 0.000 0.850 170 R HN 0.497 nan 8.270 nan 0.000 0.433 171 K N -0.266 120.049 120.400 -0.142 0.000 2.148 171 K HA -0.104 4.420 4.320 0.339 0.000 0.204 171 K C 1.886 178.360 176.600 -0.210 0.000 1.050 171 K CA 1.053 57.255 56.287 -0.141 0.000 0.942 171 K CB 0.143 32.576 32.500 -0.113 0.000 0.724 171 K HN 0.249 nan 8.250 nan 0.000 0.446 172 Q N -0.661 118.912 119.800 -0.377 0.000 2.403 172 Q HA 0.060 4.604 4.340 0.339 0.000 0.203 172 Q C 0.856 176.543 176.000 -0.520 0.000 0.932 172 Q CA 0.704 56.168 55.803 -0.565 0.000 0.945 172 Q CB 1.045 29.105 28.738 -1.130 0.000 1.045 172 Q HN 0.507 nan 8.270 nan 0.000 0.511 173 G N 0.997 109.602 108.800 -0.325 0.000 2.160 173 G HA2 -0.285 3.879 3.960 0.339 0.000 0.244 173 G HA3 -0.285 3.879 3.960 0.339 0.000 0.244 173 G C -0.326 174.585 174.900 0.019 0.000 1.022 173 G CA -0.086 44.939 45.100 -0.126 0.000 0.741 173 G HN 0.406 nan 8.290 nan 0.000 0.508 174 Y N -0.519 119.768 120.300 -0.022 0.000 2.313 174 Y HA 0.473 5.227 4.550 0.339 0.000 0.332 174 Y C 1.148 177.034 175.900 -0.024 0.000 1.071 174 Y CA -0.656 57.430 58.100 -0.024 0.000 1.169 174 Y CB 1.492 39.935 38.460 -0.029 0.000 1.192 174 Y HN 0.277 nan 8.280 nan 0.000 0.487 175 A N 6.052 128.954 122.820 0.137 0.000 3.074 175 A HA 0.361 4.885 4.320 0.339 0.000 0.251 175 A C -0.262 177.349 177.584 0.047 0.000 1.695 175 A CA -0.022 52.053 52.037 0.062 0.000 1.343 175 A CB -1.375 17.646 19.000 0.034 0.000 1.078 175 A HN 0.702 nan 8.150 nan 0.000 0.644 176 I N 0.420 121.030 120.570 0.067 0.000 2.436 176 I HA 0.399 4.773 4.170 0.339 0.000 0.289 176 I C -0.224 175.908 176.117 0.025 0.000 1.010 176 I CA -0.801 60.525 61.300 0.042 0.000 1.098 176 I CB 1.914 39.951 38.000 0.061 0.000 1.266 176 I HN 0.291 nan 8.210 nan 0.000 0.434 177 R N 4.602 125.103 120.500 0.003 0.000 2.474 177 R HA 0.736 5.280 4.340 0.339 0.000 0.295 177 R C -1.185 175.114 176.300 -0.002 0.000 0.980 177 R CA -0.613 55.484 56.100 -0.006 0.000 0.934 177 R CB 1.763 32.048 30.300 -0.025 0.000 1.101 177 R HN 0.338 nan 8.270 nan 0.000 0.469 178 V N 3.070 122.985 119.914 0.003 0.000 2.525 178 V HA 0.514 4.838 4.120 0.339 0.000 0.299 178 V C -0.606 175.500 176.094 0.021 0.000 1.034 178 V CA -0.899 61.406 62.300 0.008 0.000 0.863 178 V CB 1.668 33.493 31.823 0.004 0.000 0.999 178 V HN 0.777 nan 8.190 nan 0.000 0.423 179 N N 1.773 120.492 118.700 0.033 0.000 2.525 179 N HA 0.629 5.573 4.740 0.339 0.000 0.270 179 N C -1.008 174.550 175.510 0.081 0.000 1.321 179 N CA -0.535 52.551 53.050 0.059 0.000 0.797 179 N CB 2.648 41.168 38.487 0.055 0.000 1.529 179 N HN 0.752 nan 8.380 nan 0.000 0.491 180 S N -0.198 115.584 115.700 0.137 0.000 2.566 180 S HA 0.751 5.425 4.470 0.339 0.000 0.298 180 S C -0.493 174.234 174.600 0.213 0.000 1.083 180 S CA -0.708 57.575 58.200 0.140 0.000 0.978 180 S CB 1.364 64.674 63.200 0.185 0.000 1.073 180 S HN 0.433 nan 8.310 nan 0.000 0.491 181 I N 2.017 122.637 120.570 0.082 0.000 2.465 181 I HA 0.357 4.731 4.170 0.339 0.000 0.291 181 I C -0.434 175.680 176.117 -0.005 0.000 1.014 181 I CA -0.593 60.799 61.300 0.153 0.000 1.093 181 I CB 1.695 39.757 38.000 0.104 0.000 1.267 181 I HN 0.716 nan 8.210 nan 0.000 0.431 182 H N 5.901 125.058 119.070 0.144 0.000 2.418 182 H HA 0.293 5.049 4.556 0.334 0.000 0.238 182 H C -2.509 172.855 175.328 0.061 0.000 1.403 182 H CA -1.750 54.364 56.048 0.109 0.000 1.419 182 H CB 0.795 30.642 29.762 0.142 0.000 1.463 182 H HN 0.227 nan 8.280 nan 0.000 0.515 183 P HA 0.015 nan 4.420 nan 0.000 0.276 183 P C 0.578 177.902 177.300 0.040 0.000 1.244 183 P CA -0.219 62.911 63.100 0.051 0.000 0.801 183 P CB 1.690 33.422 31.700 0.053 0.000 1.006 184 D N 0.334 120.754 120.400 0.033 0.000 2.197 184 D HA 0.208 5.051 4.640 0.339 0.000 0.290 184 D C 0.632 177.009 176.300 0.129 0.000 1.145 184 D CA -0.030 54.020 54.000 0.083 0.000 1.061 184 D CB -0.422 40.470 40.800 0.153 0.000 1.151 184 D HN 0.361 nan 8.370 nan 0.000 0.504 185 G N -0.352 108.562 108.800 0.190 0.000 2.503 185 G HA2 0.458 4.621 3.960 0.339 0.000 0.257 185 G HA3 0.458 4.621 3.960 0.339 0.000 0.257 185 G C -0.335 174.677 174.900 0.186 0.000 1.214 185 G CA -0.299 44.878 45.100 0.128 0.000 0.839 185 G HN 0.324 nan 8.290 nan 0.000 0.559 186 I N 1.354 121.992 120.570 0.112 0.000 2.382 186 I HA 0.127 4.500 4.170 0.339 0.000 0.286 186 I C -0.926 175.256 176.117 0.109 0.000 1.002 186 I CA -1.435 59.941 61.300 0.128 0.000 1.135 186 I CB 1.359 39.407 38.000 0.081 0.000 1.288 186 I HN 0.512 nan 8.210 nan 0.000 0.448 187 Y N 7.012 127.329 120.300 0.029 0.000 2.568 187 Y HA 0.207 4.962 4.550 0.341 0.000 0.338 187 Y C 0.977 176.882 175.900 0.007 0.000 1.245 187 Y CA -0.306 57.797 58.100 0.003 0.000 1.667 187 Y CB -0.010 38.442 38.460 -0.012 0.000 1.568 187 Y HN 0.692 nan 8.280 nan 0.000 0.471 188 T N 2.185 116.586 114.554 -0.256 0.000 2.912 188 T HA 0.354 4.907 4.350 0.339 0.000 0.280 188 T C -1.777 172.720 174.700 -0.337 0.000 0.989 188 T CA -2.193 59.784 62.100 -0.204 0.000 0.995 188 T CB 1.641 70.440 68.868 -0.116 0.000 1.077 188 T HN 0.198 nan 8.240 nan 0.000 0.531 189 P HA -0.077 nan 4.420 nan 0.000 0.216 189 P C 1.839 179.035 177.300 -0.173 0.000 1.150 189 P CA 1.025 64.019 63.100 -0.178 0.000 0.837 189 P CB -0.046 31.600 31.700 -0.091 0.000 0.786 190 M N -1.821 117.696 119.600 -0.139 0.000 2.159 190 M HA -0.128 4.555 4.480 0.339 0.000 0.263 190 M C 2.181 178.397 176.300 -0.140 0.000 1.063 190 M CA 1.716 56.949 55.300 -0.112 0.000 1.110 190 M CB -1.305 31.248 32.600 -0.077 0.000 1.374 190 M HN 0.072 nan 8.290 nan 0.000 0.411 191 M N -0.189 119.291 119.600 -0.201 0.000 2.086 191 M HA -0.288 4.395 4.480 0.339 0.000 0.261 191 M C 2.220 178.387 176.300 -0.221 0.000 1.067 191 M CA 1.868 57.049 55.300 -0.197 0.000 1.116 191 M CB -0.343 32.120 32.600 -0.230 0.000 1.348 191 M HN 0.307 nan 8.290 nan 0.000 0.407 192 Q N 0.023 119.577 119.800 -0.410 0.000 2.096 192 Q HA -0.192 4.352 4.340 0.339 0.000 0.204 192 Q C 1.802 177.743 176.000 -0.098 0.000 0.982 192 Q CA 2.073 57.718 55.803 -0.265 0.000 0.850 192 Q CB -0.262 28.285 28.738 -0.318 0.000 0.901 192 Q HN 0.682 nan 8.270 nan 0.000 0.422 193 A N 0.362 123.121 122.820 -0.102 0.000 2.067 193 A HA -0.104 4.419 4.320 0.339 0.000 0.219 193 A C 2.073 179.634 177.584 -0.038 0.000 1.158 193 A CA 1.378 53.383 52.037 -0.054 0.000 0.661 193 A CB -0.471 18.499 19.000 -0.051 0.000 0.801 193 A HN 0.566 nan 8.150 nan 0.000 0.452 194 S N -0.630 115.043 115.700 -0.045 0.000 2.562 194 S HA 0.236 4.910 4.470 0.339 0.000 0.221 194 S C 0.569 175.163 174.600 -0.009 0.000 0.975 194 S CA -0.354 57.831 58.200 -0.025 0.000 0.918 194 S CB -0.634 62.550 63.200 -0.026 0.000 0.772 194 S HN 0.376 nan 8.310 nan 0.000 0.531 195 L N 2.358 123.579 121.223 -0.003 0.000 2.456 195 L HA 0.341 4.884 4.340 0.339 0.000 0.272 195 L C -2.112 174.765 176.870 0.012 0.000 1.189 195 L CA -1.979 52.871 54.840 0.017 0.000 0.846 195 L CB -0.315 41.769 42.059 0.042 0.000 1.111 195 L HN 0.083 nan 8.230 nan 0.000 0.475 196 P HA -0.003 nan 4.420 nan 0.000 0.267 196 P C -0.649 176.656 177.300 0.009 0.000 1.200 196 P CA -0.299 62.805 63.100 0.007 0.000 0.772 196 P CB 0.408 32.112 31.700 0.006 0.000 0.855 197 K N 1.612 122.015 120.400 0.005 0.000 2.484 197 K HA 0.228 4.751 4.320 0.339 0.000 0.280 197 K C 1.114 177.717 176.600 0.005 0.000 1.013 197 K CA 0.930 57.220 56.287 0.006 0.000 1.029 197 K CB -0.604 31.898 32.500 0.003 0.000 0.902 197 K HN 0.758 nan 8.250 nan 0.000 0.481 198 G N 1.935 110.738 108.800 0.006 0.000 2.194 198 G HA2 -0.218 3.945 3.960 0.339 0.000 0.236 198 G HA3 -0.218 3.945 3.960 0.339 0.000 0.236 198 G C -0.341 174.562 174.900 0.005 0.000 0.987 198 G CA 0.010 45.113 45.100 0.004 0.000 0.635 198 G HN 0.520 nan 8.290 nan 0.000 0.520 199 V N 2.565 122.486 119.914 0.011 0.000 2.347 199 V HA 0.674 4.997 4.120 0.339 0.000 0.280 199 V C 0.784 176.893 176.094 0.025 0.000 1.021 199 V CA 0.069 62.377 62.300 0.015 0.000 0.847 199 V CB 1.347 33.182 31.823 0.021 0.000 0.990 199 V HN 0.876 nan 8.190 nan 0.000 0.444 200 S N 4.070 119.777 115.700 0.011 0.000 2.745 200 S HA 0.433 5.107 4.470 0.339 0.000 0.292 200 S C 1.071 175.668 174.600 -0.006 0.000 1.133 200 S CA -0.564 57.644 58.200 0.012 0.000 0.998 200 S CB 1.617 64.810 63.200 -0.012 0.000 1.087 200 S HN 0.671 nan 8.310 nan 0.000 0.551 201 K N 0.417 120.801 120.400 -0.028 0.000 2.063 201 K HA -0.174 4.349 4.320 0.339 0.000 0.208 201 K C 1.409 177.854 176.600 -0.258 0.000 1.048 201 K CA 1.946 58.104 56.287 -0.216 0.000 0.928 201 K CB -0.367 31.974 32.500 -0.264 0.000 0.713 201 K HN 0.674 nan 8.250 nan 0.000 0.442 202 E N 0.276 120.378 120.200 -0.163 0.000 2.268 202 E HA -0.114 4.440 4.350 0.339 0.000 0.195 202 E C 1.680 178.204 176.600 -0.127 0.000 0.995 202 E CA 1.147 57.456 56.400 -0.151 0.000 0.836 202 E CB -0.061 29.575 29.700 -0.107 0.000 0.763 202 E HN 0.411 nan 8.360 nan 0.000 0.491 203 M N -0.404 119.140 119.600 -0.093 0.000 2.562 203 M HA -0.032 4.652 4.480 0.339 0.000 0.257 203 M C 1.612 177.872 176.300 -0.067 0.000 1.099 203 M CA 0.686 55.946 55.300 -0.066 0.000 1.099 203 M CB 0.387 32.966 32.600 -0.034 0.000 1.427 203 M HN 0.177 nan 8.290 nan 0.000 0.489 204 V N -3.763 116.093 119.914 -0.096 0.000 3.359 204 V HA 0.280 4.604 4.120 0.339 0.000 0.245 204 V C 0.833 176.836 176.094 -0.152 0.000 1.247 204 V CA -0.286 61.969 62.300 -0.075 0.000 1.145 204 V CB -0.154 31.680 31.823 0.017 0.000 0.906 204 V HN 0.158 nan 8.190 nan 0.000 0.464 205 L N 2.679 123.746 121.223 -0.260 0.000 2.416 205 L HA 0.291 4.834 4.340 0.339 0.000 0.272 205 L C 0.727 177.435 176.870 -0.270 0.000 1.161 205 L CA -0.148 54.502 54.840 -0.317 0.000 0.845 205 L CB 0.370 42.212 42.059 -0.361 0.000 1.119 205 L HN 0.462 nan 8.230 nan 0.000 0.464 206 H N 4.691 123.496 119.070 -0.440 0.000 3.001 206 H HA 0.007 4.739 4.556 0.294 0.000 0.334 206 H C -1.151 174.081 175.328 -0.160 0.000 1.034 206 H CA 0.601 56.479 56.048 -0.284 0.000 1.420 206 H CB 0.785 30.360 29.762 -0.311 0.000 1.405 206 H HN 0.611 nan 8.280 nan 0.000 0.593 207 D N 6.161 125.992 120.400 -0.949 0.000 2.977 207 D HA 0.106 4.949 4.640 0.339 0.000 0.220 207 D C -2.220 173.710 176.300 -0.616 0.000 1.267 207 D CA -1.608 52.020 54.000 -0.618 0.000 0.884 207 D CB 2.527 43.152 40.800 -0.291 0.000 1.667 207 D HN 0.288 nan 8.370 nan 0.000 0.536 208 P HA -0.073 nan 4.420 nan 0.000 0.223 208 P C 0.998 178.248 177.300 -0.082 0.000 1.151 208 P CA 0.829 63.861 63.100 -0.112 0.000 0.787 208 P CB 0.743 32.462 31.700 0.032 0.000 0.788 209 K N -0.434 119.908 120.400 -0.097 0.000 2.168 209 K HA 0.136 4.660 4.320 0.339 0.000 0.201 209 K C 2.069 178.622 176.600 -0.078 0.000 1.049 209 K CA 0.437 56.684 56.287 -0.066 0.000 0.974 209 K CB -0.059 32.410 32.500 -0.051 0.000 0.792 209 K HN 0.034 nan 8.250 nan 0.000 0.463 210 L N -0.538 120.618 121.223 -0.111 0.000 2.515 210 L HA 0.223 4.767 4.340 0.339 0.000 0.223 210 L C 0.517 177.319 176.870 -0.113 0.000 1.079 210 L CA 0.173 54.952 54.840 -0.101 0.000 0.857 210 L CB 0.334 42.331 42.059 -0.104 0.000 1.050 210 L HN 0.174 nan 8.230 nan 0.000 0.476 211 N N -0.049 118.553 118.700 -0.162 0.000 2.884 211 N HA 0.141 5.085 4.740 0.339 0.000 0.211 211 N C 0.605 176.018 175.510 -0.161 0.000 1.442 211 N CA -0.150 52.815 53.050 -0.142 0.000 0.757 211 N CB 0.564 38.964 38.487 -0.146 0.000 1.461 211 N HN -0.028 nan 8.380 nan 0.000 0.557 212 R N 0.214 120.668 120.500 -0.077 0.000 2.148 212 R HA -0.002 4.541 4.340 0.339 0.000 0.227 212 R C 1.727 178.130 176.300 0.171 0.000 1.103 212 R CA 1.522 57.648 56.100 0.044 0.000 0.983 212 R CB 0.090 30.430 30.300 0.066 0.000 0.874 212 R HN 0.315 nan 8.270 nan 0.000 0.451 213 A N 1.072 123.945 122.820 0.089 0.000 2.251 213 A HA 0.186 4.710 4.320 0.339 0.000 0.209 213 A C 1.061 178.699 177.584 0.090 0.000 1.187 213 A CA 0.134 52.227 52.037 0.092 0.000 0.823 213 A CB -0.072 18.957 19.000 0.048 0.000 0.846 213 A HN 0.295 nan 8.150 nan 0.000 0.486 214 G N -0.763 108.085 108.800 0.080 0.000 2.491 214 G HA2 0.327 4.490 3.960 0.339 0.000 0.238 214 G HA3 0.327 4.490 3.960 0.339 0.000 0.238 214 G C 0.613 175.534 174.900 0.035 0.000 1.277 214 G CA -0.492 44.618 45.100 0.017 0.000 0.851 214 G HN 0.242 nan 8.290 nan 0.000 0.573 215 R N 0.666 121.159 120.500 -0.011 0.000 2.404 215 R HA 0.298 4.842 4.340 0.339 0.000 0.237 215 R C 0.755 177.061 176.300 0.010 0.000 0.907 215 R CA 0.220 56.356 56.100 0.060 0.000 1.063 215 R CB 0.390 30.733 30.300 0.070 0.000 1.134 215 R HN 0.529 nan 8.270 nan 0.000 0.529 216 A N 0.576 123.255 122.820 -0.234 0.000 2.355 216 A HA 0.763 5.287 4.320 0.339 0.000 0.324 216 A C -1.364 175.865 177.584 -0.590 0.000 1.117 216 A CA -0.434 51.501 52.037 -0.169 0.000 0.785 216 A CB 0.997 20.009 19.000 0.020 0.000 1.254 216 A HN 0.110 nan 8.150 nan 0.000 0.453 217 Y N 0.887 121.249 120.300 0.104 0.000 2.512 217 Y HA 0.483 5.070 4.550 0.062 0.000 0.348 217 Y C 0.246 176.214 175.900 0.114 0.000 0.990 217 Y CA -1.180 56.974 58.100 0.091 0.000 1.033 217 Y CB 1.567 40.069 38.460 0.070 0.000 1.259 217 Y HN 0.498 nan 8.280 nan 0.000 0.461 218 M N 4.356 124.084 119.600 0.214 0.000 2.239 218 M HA 0.092 4.775 4.480 0.339 0.000 0.348 218 M C -1.513 174.885 176.300 0.163 0.000 1.239 218 M CA -2.335 53.073 55.300 0.180 0.000 1.114 218 M CB 0.241 32.918 32.600 0.128 0.000 1.641 218 M HN 0.427 nan 8.290 nan 0.000 0.453 219 P HA -0.204 nan 4.420 nan 0.000 0.218 219 P C 1.101 178.449 177.300 0.080 0.000 1.148 219 P CA 1.291 64.448 63.100 0.095 0.000 0.822 219 P CB -0.019 31.720 31.700 0.065 0.000 0.784 220 E N 0.815 121.059 120.200 0.075 0.000 2.204 220 E HA -0.185 4.368 4.350 0.339 0.000 0.195 220 E C 1.910 178.549 176.600 0.066 0.000 0.990 220 E CA 0.923 57.359 56.400 0.060 0.000 0.821 220 E CB -0.163 29.568 29.700 0.052 0.000 0.750 220 E HN 0.232 nan 8.360 nan 0.000 0.477 221 R N -0.180 120.370 120.500 0.083 0.000 2.189 221 R HA -0.000 4.544 4.340 0.339 0.000 0.218 221 R C 2.241 178.577 176.300 0.061 0.000 1.074 221 R CA 0.616 56.761 56.100 0.075 0.000 0.991 221 R CB 0.056 30.419 30.300 0.104 0.000 0.883 221 R HN 0.204 nan 8.270 nan 0.000 0.457 222 I N 0.491 121.103 120.570 0.070 0.000 2.333 222 I HA -0.057 4.317 4.170 0.339 0.000 0.246 222 I C 2.447 178.602 176.117 0.064 0.000 1.106 222 I CA 0.900 62.237 61.300 0.061 0.000 1.411 222 I CB -1.385 36.656 38.000 0.067 0.000 1.082 222 I HN 0.060 nan 8.210 nan 0.000 0.420 223 A N 0.529 123.386 122.820 0.061 0.000 1.978 223 A HA -0.223 4.300 4.320 0.339 0.000 0.220 223 A C 2.171 179.795 177.584 0.066 0.000 1.170 223 A CA 1.318 53.390 52.037 0.058 0.000 0.636 223 A CB -0.498 18.530 19.000 0.047 0.000 0.810 223 A HN 0.421 nan 8.150 nan 0.000 0.448 224 Q N -0.849 118.989 119.800 0.064 0.000 2.124 224 Q HA -0.145 4.398 4.340 0.339 0.000 0.202 224 Q C 1.983 178.045 176.000 0.104 0.000 0.977 224 Q CA 1.152 56.998 55.803 0.071 0.000 0.850 224 Q CB -0.458 28.309 28.738 0.048 0.000 0.901 224 Q HN 0.588 nan 8.270 nan 0.000 0.429 225 L N -0.486 120.797 121.223 0.100 0.000 2.093 225 L HA -0.125 4.418 4.340 0.339 0.000 0.208 225 L C 2.413 179.387 176.870 0.172 0.000 1.085 225 L CA 0.953 55.882 54.840 0.148 0.000 0.755 225 L CB -0.863 41.266 42.059 0.117 0.000 0.904 225 L HN -0.028 nan 8.230 nan 0.000 0.435 226 V N -0.618 119.366 119.914 0.117 0.000 2.343 226 V HA -0.285 4.039 4.120 0.339 0.000 0.247 226 V C 2.411 178.561 176.094 0.092 0.000 1.051 226 V CA 1.634 63.991 62.300 0.094 0.000 1.036 226 V CB -0.621 31.246 31.823 0.072 0.000 0.654 226 V HN 0.375 nan 8.190 nan 0.000 0.451 227 L N -0.284 121.002 121.223 0.104 0.000 2.042 227 L HA -0.175 4.368 4.340 0.339 0.000 0.210 227 L C 2.195 179.144 176.870 0.131 0.000 1.076 227 L CA 2.074 56.972 54.840 0.098 0.000 0.749 227 L CB -0.838 41.279 42.059 0.095 0.000 0.893 227 L HN 0.331 nan 8.230 nan 0.000 0.432 228 F N -0.186 119.778 119.950 0.023 0.000 2.095 228 F HA -0.231 4.504 4.527 0.347 0.000 0.298 228 F C 2.079 177.892 175.800 0.022 0.000 1.104 228 F CA 1.914 59.926 58.000 0.021 0.000 1.232 228 F CB -0.467 38.545 39.000 0.019 0.000 0.987 228 F HN 0.057 nan 8.300 nan 0.000 0.475 229 L N -0.289 120.880 121.223 -0.089 0.000 2.141 229 L HA -0.144 4.399 4.340 0.339 0.000 0.209 229 L C 2.682 179.466 176.870 -0.142 0.000 1.094 229 L CA 0.986 55.712 54.840 -0.189 0.000 0.763 229 L CB -1.059 40.985 42.059 -0.025 0.000 0.908 229 L HN 0.261 nan 8.230 nan 0.000 0.437 230 A N -0.265 122.517 122.820 -0.063 0.000 2.014 230 A HA -0.074 4.450 4.320 0.339 0.000 0.218 230 A C 1.514 179.061 177.584 -0.063 0.000 1.163 230 A CA 0.933 52.946 52.037 -0.039 0.000 0.652 230 A CB -0.430 18.571 19.000 0.003 0.000 0.808 230 A HN 0.467 nan 8.150 nan 0.000 0.449 231 S N -0.189 115.456 115.700 -0.092 0.000 2.592 231 S HA 0.205 4.879 4.470 0.339 0.000 0.271 231 S C 0.191 174.716 174.600 -0.126 0.000 1.326 231 S CA -0.103 58.050 58.200 -0.079 0.000 1.024 231 S CB 0.833 64.009 63.200 -0.041 0.000 0.921 231 S HN 0.280 nan 8.310 nan 0.000 0.527 232 D N 1.343 121.699 120.400 -0.073 0.000 2.263 232 D HA -0.060 4.784 4.640 0.339 0.000 0.208 232 D C 1.455 177.701 176.300 -0.090 0.000 0.971 232 D CA 1.157 55.115 54.000 -0.070 0.000 0.867 232 D CB -0.238 40.542 40.800 -0.033 0.000 0.929 232 D HN 0.727 nan 8.370 nan 0.000 0.492 233 E N -0.168 119.979 120.200 -0.088 0.000 2.338 233 E HA -0.064 4.490 4.350 0.339 0.000 0.197 233 E C 1.665 178.182 176.600 -0.138 0.000 1.007 233 E CA 0.542 56.918 56.400 -0.040 0.000 0.849 233 E CB -0.100 29.646 29.700 0.076 0.000 0.774 233 E HN 0.220 nan 8.360 nan 0.000 0.506 234 S N -0.798 114.648 115.700 -0.424 0.000 2.634 234 S HA 0.026 4.699 4.470 0.339 0.000 0.221 234 S C 1.619 176.071 174.600 -0.248 0.000 0.952 234 S CA 0.289 58.140 58.200 -0.583 0.000 0.930 234 S CB -0.086 62.410 63.200 -1.173 0.000 0.780 234 S HN 0.179 nan 8.310 nan 0.000 0.498 235 S N 0.736 116.348 115.700 -0.148 0.000 2.469 235 S HA -0.022 4.651 4.470 0.339 0.000 0.238 235 S C 1.548 176.115 174.600 -0.054 0.000 0.998 235 S CA 0.717 58.862 58.200 -0.091 0.000 0.957 235 S CB -0.720 62.443 63.200 -0.060 0.000 0.764 235 S HN 0.409 nan 8.310 nan 0.000 0.514 236 V N 0.913 120.805 119.914 -0.037 0.000 2.970 236 V HA 0.246 4.570 4.120 0.339 0.000 0.260 236 V C 0.954 177.040 176.094 -0.013 0.000 1.100 236 V CA 0.996 63.286 62.300 -0.015 0.000 1.122 236 V CB -0.408 31.415 31.823 0.001 0.000 0.721 236 V HN 0.718 nan 8.190 nan 0.000 0.483 237 M N 0.585 120.173 119.600 -0.021 0.000 2.144 237 M HA 0.423 5.107 4.480 0.339 0.000 0.356 237 M C -0.377 175.914 176.300 -0.015 0.000 1.217 237 M CA 0.449 55.745 55.300 -0.007 0.000 1.087 237 M CB 0.992 33.601 32.600 0.016 0.000 1.609 237 M HN 0.220 nan 8.290 nan 0.000 0.467 238 S N 2.620 118.316 115.700 -0.007 0.000 2.533 238 S HA 0.666 5.340 4.470 0.339 0.000 0.271 238 S C 0.069 174.670 174.600 0.000 0.000 1.143 238 S CA 0.284 58.481 58.200 -0.004 0.000 0.891 238 S CB 1.577 64.773 63.200 -0.008 0.000 1.105 238 S HN 1.242 nan 8.310 nan 0.000 0.468 239 G N 2.024 110.829 108.800 0.009 0.000 2.143 239 G HA2 -0.197 3.967 3.960 0.339 0.000 0.248 239 G HA3 -0.197 3.967 3.960 0.339 0.000 0.248 239 G C 0.050 174.960 174.900 0.017 0.000 0.991 239 G CA 0.482 45.590 45.100 0.013 0.000 0.689 239 G HN 0.956 nan 8.290 nan 0.000 0.522 240 S N -0.428 115.286 115.700 0.023 0.000 2.664 240 S HA 0.637 5.310 4.470 0.339 0.000 0.304 240 S C -0.197 174.438 174.600 0.057 0.000 1.099 240 S CA -0.820 57.388 58.200 0.012 0.000 1.003 240 S CB 1.860 65.056 63.200 -0.006 0.000 1.092 240 S HN 0.392 nan 8.310 nan 0.000 0.525 241 E N 1.119 121.324 120.200 0.009 0.000 2.197 241 E HA 0.326 4.880 4.350 0.339 0.000 0.281 241 E C -1.109 175.502 176.600 0.018 0.000 0.995 241 E CA -0.372 56.068 56.400 0.067 0.000 0.808 241 E CB 1.141 30.758 29.700 -0.138 0.000 1.093 241 E HN 0.327 nan 8.360 nan 0.000 0.394 242 L N 4.461 125.807 121.223 0.206 0.000 2.272 242 L HA 0.246 4.789 4.340 0.339 0.000 0.284 242 L C -0.241 176.821 176.870 0.320 0.000 1.045 242 L CA -0.286 54.660 54.840 0.177 0.000 0.842 242 L CB 0.160 42.330 42.059 0.185 0.000 1.224 242 L HN 0.527 nan 8.230 nan 0.000 0.430 243 H N 2.884 121.997 119.070 0.072 0.000 2.548 243 H HA 0.321 5.077 4.556 0.334 0.000 0.331 243 H C 0.109 175.481 175.328 0.073 0.000 1.093 243 H CA -0.525 55.589 56.048 0.110 0.000 1.367 243 H CB 1.618 31.407 29.762 0.046 0.000 1.455 243 H HN 0.688 nan 8.280 nan 0.000 0.519 244 A N 3.082 126.007 122.820 0.175 0.000 3.214 244 A HA 0.096 4.620 4.320 0.339 0.000 0.304 244 A C 0.055 177.572 177.584 -0.113 0.000 0.969 244 A CA -0.618 51.426 52.037 0.013 0.000 0.986 244 A CB -0.332 18.681 19.000 0.021 0.000 1.073 244 A HN 0.855 nan 8.150 nan 0.000 0.487 245 D N -1.682 118.671 120.400 -0.078 0.000 2.503 245 D HA 0.051 4.894 4.640 0.339 0.000 0.218 245 D C 0.386 176.595 176.300 -0.152 0.000 1.183 245 D CA -0.010 53.925 54.000 -0.109 0.000 0.827 245 D CB -0.288 40.557 40.800 0.075 0.000 1.034 245 D HN 0.158 nan 8.370 nan 0.000 0.510 246 N N 1.385 119.970 118.700 -0.191 0.000 2.705 246 N HA -0.304 4.640 4.740 0.339 0.000 0.255 246 N C -0.202 175.269 175.510 -0.065 0.000 1.008 246 N CA 1.051 54.000 53.050 -0.168 0.000 0.742 246 N CB -1.811 36.497 38.487 -0.298 0.000 0.906 246 N HN 0.286 nan 8.380 nan 0.000 0.541 247 S N -1.458 114.244 115.700 0.003 0.000 3.749 247 S HA -0.240 4.434 4.470 0.339 0.000 0.348 247 S C 1.015 175.657 174.600 0.071 0.000 1.045 247 S CA 0.657 58.882 58.200 0.042 0.000 1.051 247 S CB -1.674 61.539 63.200 0.021 0.000 0.898 247 S HN 0.616 nan 8.310 nan 0.000 0.472 248 I N 0.865 121.497 120.570 0.103 0.000 2.493 248 I HA 0.182 4.556 4.170 0.339 0.000 0.254 248 I C 0.868 177.067 176.117 0.137 0.000 1.160 248 I CA 0.856 62.222 61.300 0.110 0.000 1.445 248 I CB -0.125 37.931 38.000 0.094 0.000 1.086 248 I HN 0.670 nan 8.210 nan 0.000 0.433 249 L N 1.562 122.910 121.223 0.208 0.000 2.477 249 L HA 0.394 4.937 4.340 0.339 0.000 0.272 249 L C 1.190 178.136 176.870 0.127 0.000 1.157 249 L CA 1.032 56.005 54.840 0.220 0.000 0.889 249 L CB -0.083 42.140 42.059 0.274 0.000 1.158 249 L HN 0.505 nan 8.230 nan 0.000 0.473 250 G N 3.418 112.282 108.800 0.106 0.000 2.213 250 G HA2 -0.212 3.951 3.960 0.339 0.000 0.236 250 G HA3 -0.212 3.951 3.960 0.339 0.000 0.236 250 G C 0.447 175.384 174.900 0.063 0.000 0.991 250 G CA 0.071 45.215 45.100 0.074 0.000 0.629 250 G HN 0.499 nan 8.290 nan 0.000 0.517 251 M N 0.572 120.214 119.600 0.069 0.000 2.245 251 M HA 0.451 5.135 4.480 0.339 0.000 0.330 251 M C 1.800 178.131 176.300 0.051 0.000 1.098 251 M CA 1.464 56.800 55.300 0.060 0.000 1.172 251 M CB 0.116 32.757 32.600 0.068 0.000 1.467 251 M HN 1.448 nan 8.290 nan 0.000 0.454 252 G N 1.618 110.444 108.800 0.044 0.000 2.199 252 G HA2 -0.214 3.950 3.960 0.339 0.000 0.254 252 G HA3 -0.214 3.950 3.960 0.339 0.000 0.254 252 G C -0.003 174.915 174.900 0.030 0.000 0.982 252 G CA 0.168 45.289 45.100 0.035 0.000 0.632 252 G HN 0.545 nan 8.290 nan 0.000 0.529 253 L N 0.000 121.243 121.223 0.033 0.000 2.949 253 L HA 0.000 4.544 4.340 0.339 0.000 0.249 253 L CA 0.000 54.858 54.840 0.029 0.000 0.813 253 L CB 0.000 42.079 42.059 0.033 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502