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 2c4k_1_E DATA FIRST_RESID 7 DATA SEQUENCE GYRVFSANST AACTELAKRI TERLGAELGK SVVYQETNGE TRVEIKESVR DATA SEQUENCE GQDIFIIQTI PRDVNTAVME LLIMAYALKT ACARNIIGVI PYFPYSKQSK DATA SEQUENCE MRKRGSIVCK LLASMLAKAG LTHIITMDLH QKEIQGFFSF PVDNLRASPF DATA SEQUENCE LLQYIQEEIP NYRNAVIVAK SPDAAKRAQS YAERLRLGLA VIHXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXPPITVVGD VGGRIAIIVD DATA SEQUENCE DIIDDVESFV AAAEILKERG AYKIYVMATH GILSAEAPRL IEESSVDEVV DATA SEQUENCE VTNTVPHEVQ KLQCPKIKTV DISLILSEAI RRIHNGESMA YLFR 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 7 G C 0.000 174.954 174.900 0.090 0.000 0.946 7 G CA 0.000 45.175 45.100 0.124 0.000 0.502 8 Y N 0.023 120.257 120.300 -0.111 0.000 2.845 8 Y HA -0.200 4.350 4.550 -0.000 0.000 0.144 8 Y C 0.339 176.257 175.900 0.030 0.000 1.742 8 Y CA 0.039 58.035 58.100 -0.173 0.000 1.074 8 Y CB -0.671 37.658 38.460 -0.218 0.000 1.682 8 Y HN 0.476 nan 8.280 nan 0.000 0.320 9 R N 1.794 122.506 120.500 0.353 0.000 2.275 9 R HA 0.682 5.022 4.340 -0.000 0.000 0.326 9 R C -0.580 175.993 176.300 0.455 0.000 0.973 9 R CA -0.849 55.463 56.100 0.353 0.000 0.854 9 R CB 1.853 32.387 30.300 0.391 0.000 1.156 9 R HN 0.259 nan 8.270 nan 0.000 0.487 10 V N 4.710 124.775 119.914 0.253 0.000 2.577 10 V HA 0.649 4.768 4.120 -0.000 0.000 0.303 10 V C -1.580 174.568 176.094 0.089 0.000 1.042 10 V CA -0.696 61.759 62.300 0.259 0.000 0.872 10 V CB 1.410 33.256 31.823 0.038 0.000 0.998 10 V HN 0.508 nan 8.190 nan 0.000 0.423 11 F N 3.513 123.504 119.950 0.068 0.000 2.561 11 F HA 0.703 5.230 4.527 -0.000 0.000 0.321 11 F C 0.519 176.336 175.800 0.028 0.000 1.065 11 F CA -0.564 57.458 58.000 0.035 0.000 0.934 11 F CB 2.358 41.375 39.000 0.030 0.000 1.215 11 F HN 0.485 nan 8.300 nan 0.000 0.471 12 S N 0.449 116.254 115.700 0.175 0.000 2.489 12 S HA 0.670 5.139 4.470 -0.000 0.000 0.291 12 S C 0.378 175.049 174.600 0.119 0.000 1.151 12 S CA -0.252 58.015 58.200 0.111 0.000 1.082 12 S CB 1.195 64.426 63.200 0.051 0.000 1.019 12 S HN 0.758 nan 8.310 nan 0.000 0.492 13 A N 4.508 127.382 122.820 0.090 0.000 2.307 13 A HA 0.283 4.603 4.320 -0.000 0.000 0.218 13 A C 0.580 178.194 177.584 0.050 0.000 1.228 13 A CA -0.278 51.799 52.037 0.067 0.000 0.857 13 A CB -0.243 18.790 19.000 0.055 0.000 0.897 13 A HN 0.757 nan 8.150 nan 0.000 0.495 14 N N 0.405 119.133 118.700 0.047 0.000 2.530 14 N HA 0.193 4.932 4.740 -0.000 0.000 0.277 14 N C 0.975 176.507 175.510 0.037 0.000 1.168 14 N CA 0.776 53.848 53.050 0.035 0.000 0.979 14 N CB 1.496 39.999 38.487 0.026 0.000 1.141 14 N HN 0.361 nan 8.380 nan 0.000 0.459 15 S N -0.862 114.859 115.700 0.035 0.000 2.599 15 S HA 0.054 4.524 4.470 -0.000 0.000 0.236 15 S C 0.674 175.294 174.600 0.033 0.000 1.077 15 S CA -0.094 58.131 58.200 0.041 0.000 0.906 15 S CB -0.118 63.112 63.200 0.051 0.000 0.804 15 S HN 0.448 nan 8.310 nan 0.000 0.497 16 T N 3.066 117.634 114.554 0.024 0.000 2.888 16 T HA 0.522 4.871 4.350 -0.000 0.000 0.301 16 T C 0.934 175.641 174.700 0.010 0.000 1.001 16 T CA 0.359 62.468 62.100 0.015 0.000 1.147 16 T CB 1.210 70.084 68.868 0.009 0.000 0.931 16 T HN 0.462 nan 8.240 nan 0.000 0.541 17 A N 2.307 125.132 122.820 0.008 0.000 2.302 17 A HA 0.525 4.844 4.320 -0.000 0.000 0.219 17 A C 1.871 179.453 177.584 -0.004 0.000 1.243 17 A CA 0.340 52.379 52.037 0.004 0.000 0.856 17 A CB -0.310 18.693 19.000 0.006 0.000 0.893 17 A HN 0.881 nan 8.150 nan 0.000 0.491 18 A N -2.401 120.415 122.820 -0.007 0.000 2.287 18 A HA 0.167 4.487 4.320 -0.000 0.000 0.214 18 A C 1.515 179.084 177.584 -0.024 0.000 1.228 18 A CA 0.645 52.672 52.037 -0.016 0.000 0.939 18 A CB -0.651 18.340 19.000 -0.015 0.000 0.992 18 A HN 0.483 nan 8.150 nan 0.000 0.502 19 C N 0.761 120.052 119.300 -0.016 0.000 2.539 19 C HA 0.163 4.623 4.460 -0.000 0.000 0.271 19 C C 1.512 176.495 174.990 -0.012 0.000 1.412 19 C CA 1.605 60.613 59.018 -0.016 0.000 1.729 19 C CB -1.474 26.264 27.740 -0.004 0.000 1.739 19 C HN 0.535 nan 8.230 nan 0.000 0.570 20 T N -1.052 113.494 114.554 -0.013 0.000 3.132 20 T HA 0.060 4.410 4.350 -0.000 0.000 0.274 20 T C 1.508 176.193 174.700 -0.025 0.000 1.011 20 T CA -0.084 62.008 62.100 -0.013 0.000 0.899 20 T CB 0.046 68.911 68.868 -0.006 0.000 1.089 20 T HN 0.431 nan 8.240 nan 0.000 0.543 21 E N 1.538 121.718 120.200 -0.033 0.000 2.028 21 E HA -0.044 4.306 4.350 -0.000 0.000 0.191 21 E C 2.018 178.589 176.600 -0.049 0.000 0.988 21 E CA 0.868 57.244 56.400 -0.040 0.000 0.799 21 E CB -0.140 29.532 29.700 -0.046 0.000 0.755 21 E HN 0.339 nan 8.360 nan 0.000 0.447 22 L N 0.838 122.027 121.223 -0.056 0.000 2.083 22 L HA -0.106 4.234 4.340 -0.000 0.000 0.209 22 L C 2.163 178.996 176.870 -0.061 0.000 1.083 22 L CA 2.186 56.988 54.840 -0.064 0.000 0.752 22 L CB -0.614 41.405 42.059 -0.067 0.000 0.899 22 L HN 0.037 nan 8.230 nan 0.000 0.433 23 A N -0.706 122.085 122.820 -0.048 0.000 1.897 23 A HA -0.205 4.115 4.320 -0.000 0.000 0.215 23 A C 2.344 179.891 177.584 -0.062 0.000 1.181 23 A CA 1.655 53.664 52.037 -0.048 0.000 0.620 23 A CB -0.573 18.413 19.000 -0.024 0.000 0.821 23 A HN 0.409 nan 8.150 nan 0.000 0.443 24 K N -0.106 120.262 120.400 -0.053 0.000 2.044 24 K HA -0.152 4.168 4.320 -0.000 0.000 0.210 24 K C 2.192 178.755 176.600 -0.062 0.000 1.049 24 K CA 1.907 58.161 56.287 -0.055 0.000 0.927 24 K CB -0.245 32.230 32.500 -0.042 0.000 0.713 24 K HN 0.435 nan 8.250 nan 0.000 0.443 25 R N -0.224 120.239 120.500 -0.062 0.000 2.066 25 R HA 0.010 4.350 4.340 -0.000 0.000 0.232 25 R C 2.321 178.574 176.300 -0.080 0.000 1.131 25 R CA 1.734 57.796 56.100 -0.064 0.000 0.955 25 R CB -0.347 29.916 30.300 -0.062 0.000 0.851 25 R HN 0.192 nan 8.270 nan 0.000 0.432 26 I N 0.330 120.842 120.570 -0.096 0.000 2.118 26 I HA -0.367 3.802 4.170 -0.000 0.000 0.241 26 I C 2.439 178.465 176.117 -0.151 0.000 1.070 26 I CA 2.082 63.305 61.300 -0.128 0.000 1.327 26 I CB -0.654 37.261 38.000 -0.143 0.000 1.034 26 I HN 0.412 nan 8.210 nan 0.000 0.405 27 T N -1.407 113.060 114.554 -0.145 0.000 2.803 27 T HA -0.166 4.184 4.350 -0.000 0.000 0.269 27 T C 1.629 176.263 174.700 -0.110 0.000 1.052 27 T CA 1.158 63.166 62.100 -0.153 0.000 1.136 27 T CB -0.429 68.361 68.868 -0.129 0.000 0.864 27 T HN 0.352 nan 8.240 nan 0.000 0.467 28 E N 2.112 122.262 120.200 -0.083 0.000 2.058 28 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 28 E C 2.433 179.000 176.600 -0.055 0.000 0.997 28 E CA 1.187 57.553 56.400 -0.057 0.000 0.801 28 E CB -0.371 29.302 29.700 -0.046 0.000 0.746 28 E HN 0.677 nan 8.360 nan 0.000 0.450 29 R N 0.240 120.698 120.500 -0.069 0.000 2.189 29 R HA 0.033 4.373 4.340 -0.000 0.000 0.218 29 R C 1.820 178.078 176.300 -0.070 0.000 1.074 29 R CA 0.445 56.509 56.100 -0.060 0.000 0.991 29 R CB -0.012 30.249 30.300 -0.064 0.000 0.883 29 R HN 0.080 nan 8.270 nan 0.000 0.457 30 L N -0.045 121.110 121.223 -0.115 0.000 2.592 30 L HA 0.204 4.544 4.340 -0.000 0.000 0.227 30 L C 1.377 178.251 176.870 0.006 0.000 1.127 30 L CA 1.031 55.792 54.840 -0.130 0.000 0.884 30 L CB -0.641 41.166 42.059 -0.420 0.000 1.065 30 L HN 0.475 nan 8.230 nan 0.000 0.457 31 G N 0.191 108.986 108.800 -0.008 0.000 2.205 31 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.269 31 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.269 31 G C 0.762 175.674 174.900 0.020 0.000 0.977 31 G CA 0.682 45.792 45.100 0.016 0.000 0.652 31 G HN 0.623 nan 8.290 nan 0.000 0.539 32 A N -0.475 122.347 122.820 0.004 0.000 2.296 32 A HA 0.706 5.026 4.320 -0.000 0.000 0.264 32 A C 0.302 177.858 177.584 -0.046 0.000 1.097 32 A CA 0.596 52.636 52.037 0.005 0.000 0.811 32 A CB 0.532 19.502 19.000 -0.050 0.000 1.072 32 A HN 0.565 nan 8.150 nan 0.000 0.495 33 E N -0.014 120.155 120.200 -0.052 0.000 2.222 33 E HA 0.525 4.875 4.350 -0.000 0.000 0.267 33 E C -0.958 175.561 176.600 -0.135 0.000 0.884 33 E CA -0.557 55.796 56.400 -0.079 0.000 0.764 33 E CB 1.193 30.856 29.700 -0.062 0.000 1.169 33 E HN 0.604 nan 8.360 nan 0.000 0.413 34 L N 2.222 123.352 121.223 -0.154 0.000 2.506 34 L HA 0.158 4.498 4.340 -0.000 0.000 0.281 34 L C 1.002 177.644 176.870 -0.380 0.000 1.228 34 L CA 0.226 54.923 54.840 -0.237 0.000 0.850 34 L CB 0.280 42.237 42.059 -0.170 0.000 1.110 34 L HN 0.643 nan 8.230 nan 0.000 0.496 35 G N 2.295 110.621 108.800 -0.789 0.000 2.442 35 G HA2 0.183 4.143 3.960 -0.000 0.000 0.249 35 G HA3 0.183 4.143 3.960 -0.000 0.000 0.249 35 G C -0.399 174.140 174.900 -0.601 0.000 1.263 35 G CA -0.718 43.633 45.100 -1.249 0.000 0.846 35 G HN 0.578 nan 8.290 nan 0.000 0.555 36 K N 0.507 120.765 120.400 -0.236 0.000 2.322 36 K HA 0.400 4.720 4.320 -0.000 0.000 0.283 36 K C -0.491 176.175 176.600 0.110 0.000 1.042 36 K CA -0.300 55.964 56.287 -0.038 0.000 0.958 36 K CB 0.958 33.455 32.500 -0.005 0.000 0.984 36 K HN 0.784 nan 8.250 nan 0.000 0.473 37 S N -0.316 115.439 115.700 0.092 0.000 2.546 37 S HA 0.138 4.608 4.470 -0.000 0.000 0.303 37 S C -0.409 174.215 174.600 0.040 0.000 1.067 37 S CA -1.070 57.200 58.200 0.117 0.000 0.944 37 S CB -0.115 63.251 63.200 0.276 0.000 1.155 37 S HN 0.593 nan 8.310 nan 0.000 0.449 38 V N 0.785 120.677 119.914 -0.036 0.000 2.614 38 V HA 0.809 4.929 4.120 -0.000 0.000 0.291 38 V C -0.030 175.972 176.094 -0.155 0.000 1.049 38 V CA -0.465 61.783 62.300 -0.087 0.000 1.038 38 V CB 1.133 32.862 31.823 -0.156 0.000 0.980 38 V HN 0.843 nan 8.190 nan 0.000 0.481 39 V N 6.376 126.266 119.914 -0.041 0.000 2.276 39 V HA 0.378 4.498 4.120 -0.000 0.000 0.268 39 V C -0.080 176.078 176.094 0.107 0.000 1.032 39 V CA -0.493 61.801 62.300 -0.011 0.000 0.810 39 V CB -0.634 31.208 31.823 0.031 0.000 1.060 39 V HN 0.877 nan 8.190 nan 0.000 0.446 40 Y N 1.697 122.012 120.300 0.027 0.000 2.223 40 Y HA 0.344 4.894 4.550 -0.000 0.000 0.352 40 Y C 0.917 176.828 175.900 0.018 0.000 1.293 40 Y CA -0.660 57.453 58.100 0.021 0.000 1.601 40 Y CB 0.641 39.113 38.460 0.019 0.000 1.407 40 Y HN 0.349 nan 8.280 nan 0.000 0.639 41 Q N 1.165 121.086 119.800 0.200 0.000 2.269 41 Q HA 0.156 4.496 4.340 -0.000 0.000 0.263 41 Q C -1.054 174.986 176.000 0.067 0.000 0.983 41 Q CA -0.539 55.328 55.803 0.107 0.000 0.777 41 Q CB 2.187 30.963 28.738 0.065 0.000 1.273 41 Q HN 0.638 nan 8.270 nan 0.000 0.440 42 E N 0.767 121.008 120.200 0.068 0.000 2.428 42 E HA 0.009 4.359 4.350 -0.000 0.000 0.257 42 E C 1.146 177.754 176.600 0.012 0.000 1.197 42 E CA 0.405 56.824 56.400 0.031 0.000 0.974 42 E CB 0.799 30.523 29.700 0.041 0.000 0.976 42 E HN 0.692 nan 8.360 nan 0.000 0.463 43 T N -1.130 113.423 114.554 -0.002 0.000 2.833 43 T HA -0.194 4.156 4.350 -0.000 0.000 0.269 43 T C 1.110 175.812 174.700 0.003 0.000 1.054 43 T CA 1.344 63.441 62.100 -0.004 0.000 1.135 43 T CB -0.208 68.654 68.868 -0.011 0.000 0.869 43 T HN 0.410 nan 8.240 nan 0.000 0.466 44 N N 1.789 120.494 118.700 0.007 0.000 2.521 44 N HA 0.214 4.954 4.740 -0.000 0.000 0.188 44 N C 1.561 177.078 175.510 0.012 0.000 1.146 44 N CA 0.900 53.955 53.050 0.009 0.000 0.893 44 N CB -0.502 37.991 38.487 0.010 0.000 0.975 44 N HN 0.680 nan 8.380 nan 0.000 0.451 45 G N -0.563 108.247 108.800 0.017 0.000 2.259 45 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.217 45 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.217 45 G C -0.324 174.593 174.900 0.028 0.000 1.001 45 G CA -0.051 45.061 45.100 0.020 0.000 0.627 45 G HN 0.449 nan 8.290 nan 0.000 0.501 46 E N 1.646 121.863 120.200 0.030 0.000 2.481 46 E HA 0.328 4.678 4.350 -0.000 0.000 0.263 46 E C 0.211 176.842 176.600 0.052 0.000 0.992 46 E CA 0.837 57.258 56.400 0.035 0.000 0.938 46 E CB 0.388 30.109 29.700 0.035 0.000 0.933 46 E HN 0.241 nan 8.360 nan 0.000 0.453 47 T N 3.517 118.099 114.554 0.047 0.000 2.909 47 T HA 0.355 4.705 4.350 -0.000 0.000 0.289 47 T C 0.143 174.882 174.700 0.064 0.000 1.005 47 T CA -0.381 61.754 62.100 0.058 0.000 1.084 47 T CB 0.682 69.574 68.868 0.040 0.000 0.975 47 T HN 0.289 nan 8.240 nan 0.000 0.509 48 R N 1.125 121.672 120.500 0.078 0.000 2.621 48 R HA 0.689 5.029 4.340 -0.000 0.000 0.284 48 R C -1.674 174.579 176.300 -0.077 0.000 0.998 48 R CA -0.773 55.348 56.100 0.035 0.000 0.895 48 R CB 2.269 32.646 30.300 0.129 0.000 1.195 48 R HN 0.363 nan 8.270 nan 0.000 0.450 49 V N 1.790 121.638 119.914 -0.110 0.000 2.709 49 V HA 0.396 4.516 4.120 -0.000 0.000 0.308 49 V C -0.552 175.439 176.094 -0.170 0.000 1.062 49 V CA -0.767 61.449 62.300 -0.140 0.000 0.901 49 V CB 2.147 33.934 31.823 -0.059 0.000 1.003 49 V HN 0.655 nan 8.190 nan 0.000 0.425 50 E N 3.246 123.322 120.200 -0.207 0.000 2.241 50 E HA 0.482 4.832 4.350 -0.000 0.000 0.263 50 E C -1.625 174.930 176.600 -0.076 0.000 0.882 50 E CA -0.743 55.563 56.400 -0.156 0.000 0.769 50 E CB 2.144 31.711 29.700 -0.222 0.000 1.185 50 E HN 0.545 nan 8.360 nan 0.000 0.415 51 I N 4.446 124.986 120.570 -0.049 0.000 2.337 51 I HA 0.078 4.248 4.170 -0.000 0.000 0.291 51 I C 1.247 177.391 176.117 0.046 0.000 1.046 51 I CA 0.009 61.313 61.300 0.007 0.000 1.324 51 I CB 0.680 38.627 38.000 -0.088 0.000 1.409 51 I HN 0.103 nan 8.210 nan 0.000 0.494 52 K N 6.742 127.204 120.400 0.104 0.000 2.520 52 K HA 0.163 4.482 4.320 -0.000 0.000 0.205 52 K C -0.134 176.519 176.600 0.088 0.000 1.035 52 K CA 0.096 56.427 56.287 0.073 0.000 1.188 52 K CB -0.324 32.211 32.500 0.059 0.000 0.894 52 K HN 0.786 nan 8.250 nan 0.000 0.497 53 E N -1.876 118.397 120.200 0.120 0.000 2.407 53 E HA 0.223 4.572 4.350 -0.000 0.000 0.279 53 E C -1.251 175.407 176.600 0.097 0.000 1.012 53 E CA -0.737 55.731 56.400 0.113 0.000 0.800 53 E CB 0.965 30.751 29.700 0.143 0.000 1.276 53 E HN -0.175 nan 8.360 nan 0.000 0.452 54 S N 0.356 116.097 115.700 0.069 0.000 2.564 54 S HA 0.197 4.667 4.470 -0.000 0.000 0.278 54 S C 0.202 174.834 174.600 0.053 0.000 1.333 54 S CA -0.273 57.952 58.200 0.042 0.000 1.048 54 S CB 0.998 64.216 63.200 0.029 0.000 0.900 54 S HN 0.432 nan 8.310 nan 0.000 0.505 55 V N 4.858 124.781 119.914 0.016 0.000 3.562 55 V HA 0.230 4.350 4.120 -0.000 0.000 0.270 55 V C 0.582 176.672 176.094 -0.006 0.000 1.418 55 V CA -0.211 62.093 62.300 0.006 0.000 1.033 55 V CB -0.029 31.758 31.823 -0.060 0.000 0.820 55 V HN 0.744 nan 8.190 nan 0.000 0.441 56 R N 1.752 122.244 120.500 -0.013 0.000 4.082 56 R HA -0.138 4.202 4.340 -0.000 0.000 0.210 56 R C 1.450 177.744 176.300 -0.011 0.000 0.488 56 R CA 1.155 57.245 56.100 -0.017 0.000 0.946 56 R CB -1.225 29.069 30.300 -0.010 0.000 0.976 56 R HN 0.715 nan 8.270 nan 0.000 0.301 57 G N 1.957 110.745 108.800 -0.021 0.000 2.179 57 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.260 57 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.260 57 G C 0.171 175.064 174.900 -0.012 0.000 0.977 57 G CA 0.268 45.357 45.100 -0.019 0.000 0.641 57 G HN 0.589 nan 8.290 nan 0.000 0.533 58 Q N 0.168 119.966 119.800 -0.003 0.000 2.204 58 Q HA 0.423 4.763 4.340 -0.000 0.000 0.254 58 Q C -0.950 175.050 176.000 -0.000 0.000 0.981 58 Q CA -0.767 55.048 55.803 0.020 0.000 0.897 58 Q CB 1.074 29.849 28.738 0.061 0.000 1.273 58 Q HN 0.289 nan 8.270 nan 0.000 0.464 59 D N 1.940 122.354 120.400 0.022 0.000 2.313 59 D HA 0.293 4.932 4.640 -0.000 0.000 0.239 59 D C -0.365 175.902 176.300 -0.055 0.000 1.142 59 D CA -0.039 53.934 54.000 -0.046 0.000 0.847 59 D CB 0.913 41.693 40.800 -0.034 0.000 1.082 59 D HN 0.234 nan 8.370 nan 0.000 0.480 60 I N 2.075 122.545 120.570 -0.166 0.000 2.441 60 I HA 0.368 4.538 4.170 -0.000 0.000 0.295 60 I C -0.214 175.760 176.117 -0.239 0.000 0.994 60 I CA -0.822 60.431 61.300 -0.079 0.000 1.144 60 I CB 0.873 38.822 38.000 -0.085 0.000 1.314 60 I HN 0.116 nan 8.210 nan 0.000 0.445 61 F N 5.534 125.570 119.950 0.143 0.000 2.402 61 F HA 0.517 5.043 4.527 -0.000 0.000 0.355 61 F C 0.497 176.370 175.800 0.121 0.000 1.123 61 F CA -0.450 57.610 58.000 0.100 0.000 1.021 61 F CB 1.242 40.281 39.000 0.065 0.000 1.160 61 F HN 0.183 nan 8.300 nan 0.000 0.451 62 I N 4.657 125.355 120.570 0.213 0.000 2.440 62 I HA 0.377 4.547 4.170 -0.000 0.000 0.294 62 I C -0.248 175.962 176.117 0.155 0.000 0.995 62 I CA -0.561 60.842 61.300 0.172 0.000 1.306 62 I CB 1.384 39.435 38.000 0.086 0.000 1.407 62 I HN 0.413 nan 8.210 nan 0.000 0.501 63 I N 5.360 126.007 120.570 0.128 0.000 2.433 63 I HA 0.364 4.534 4.170 -0.000 0.000 0.292 63 I C -0.564 175.595 176.117 0.069 0.000 1.001 63 I CA -0.702 60.648 61.300 0.083 0.000 1.119 63 I CB 1.569 39.598 38.000 0.049 0.000 1.289 63 I HN 0.438 nan 8.210 nan 0.000 0.438 64 Q N 4.534 124.372 119.800 0.063 0.000 2.285 64 Q HA 0.437 4.777 4.340 -0.000 0.000 0.269 64 Q C -0.775 175.255 176.000 0.049 0.000 1.030 64 Q CA -0.537 55.298 55.803 0.053 0.000 0.788 64 Q CB 2.790 31.559 28.738 0.052 0.000 1.266 64 Q HN 0.820 nan 8.270 nan 0.000 0.438 65 T N -0.742 113.835 114.554 0.039 0.000 2.925 65 T HA 0.789 5.139 4.350 -0.000 0.000 0.285 65 T C 0.312 175.039 174.700 0.045 0.000 1.021 65 T CA -0.862 61.266 62.100 0.047 0.000 1.042 65 T CB 1.055 69.936 68.868 0.021 0.000 1.037 65 T HN 0.497 nan 8.240 nan 0.000 0.481 66 I N -0.108 120.508 120.570 0.076 0.000 2.355 66 I HA 0.586 4.755 4.170 -0.000 0.000 0.288 66 I C -2.828 173.318 176.117 0.049 0.000 0.999 66 I CA -2.436 58.902 61.300 0.064 0.000 1.163 66 I CB 1.725 39.771 38.000 0.076 0.000 1.316 66 I HN 0.375 nan 8.210 nan 0.000 0.454 67 P HA 0.382 nan 4.420 nan 0.000 0.195 67 P C 0.018 177.320 177.300 0.002 0.000 1.887 67 P CA -0.430 62.673 63.100 0.006 0.000 1.161 67 P CB 1.288 32.989 31.700 0.001 0.000 1.759 68 R N 1.356 121.855 120.500 -0.002 0.000 1.354 68 R HA -0.184 4.156 4.340 -0.000 0.000 0.055 68 R C -0.001 176.292 176.300 -0.012 0.000 0.949 68 R CA 2.194 58.287 56.100 -0.012 0.000 1.971 68 R CB -2.628 27.666 30.300 -0.010 0.000 0.284 68 R HN 0.380 nan 8.270 nan 0.000 0.723 69 D N 1.581 121.980 120.400 -0.002 0.000 2.545 69 D HA 0.114 4.754 4.640 -0.000 0.000 0.227 69 D C 1.217 177.522 176.300 0.008 0.000 1.150 69 D CA 0.767 54.769 54.000 0.004 0.000 1.046 69 D CB 0.387 41.193 40.800 0.011 0.000 1.098 69 D HN 0.233 nan 8.370 nan 0.000 0.502 70 V N 4.320 124.231 119.914 -0.004 0.000 2.379 70 V HA -0.209 3.910 4.120 -0.000 0.000 0.245 70 V C 1.771 177.893 176.094 0.047 0.000 1.044 70 V CA 1.330 63.625 62.300 -0.008 0.000 1.036 70 V CB -0.208 31.556 31.823 -0.098 0.000 0.664 70 V HN 0.422 nan 8.190 nan 0.000 0.453 71 N N 0.198 118.943 118.700 0.074 0.000 2.192 71 N HA -0.156 4.584 4.740 -0.000 0.000 0.188 71 N C 1.777 177.318 175.510 0.051 0.000 1.013 71 N CA 2.135 55.242 53.050 0.096 0.000 0.863 71 N CB -0.581 37.956 38.487 0.083 0.000 0.990 71 N HN 0.523 nan 8.380 nan 0.000 0.430 72 T N 0.289 114.865 114.554 0.036 0.000 2.937 72 T HA 0.146 4.495 4.350 -0.000 0.000 0.260 72 T C 1.926 176.641 174.700 0.026 0.000 1.051 72 T CA 0.799 62.916 62.100 0.028 0.000 1.141 72 T CB -0.163 68.721 68.868 0.026 0.000 0.879 72 T HN 0.297 nan 8.240 nan 0.000 0.459 73 A N 1.501 124.336 122.820 0.025 0.000 1.978 73 A HA -0.085 4.235 4.320 -0.000 0.000 0.220 73 A C 2.563 180.157 177.584 0.017 0.000 1.170 73 A CA 1.885 53.934 52.037 0.021 0.000 0.636 73 A CB -0.946 18.063 19.000 0.015 0.000 0.810 73 A HN 0.492 nan 8.150 nan 0.000 0.448 74 V N -3.151 116.774 119.914 0.019 0.000 2.649 74 V HA -0.116 4.004 4.120 -0.000 0.000 0.248 74 V C 2.100 178.199 176.094 0.008 0.000 1.054 74 V CA 1.709 64.013 62.300 0.008 0.000 1.073 74 V CB -0.567 31.260 31.823 0.007 0.000 0.699 74 V HN 0.400 nan 8.190 nan 0.000 0.463 75 M N 0.399 120.004 119.600 0.009 0.000 2.098 75 M HA -0.039 4.441 4.480 -0.000 0.000 0.262 75 M C 2.248 178.556 176.300 0.014 0.000 1.072 75 M CA 1.931 57.233 55.300 0.004 0.000 1.133 75 M CB -1.285 31.317 32.600 0.003 0.000 1.344 75 M HN 0.474 nan 8.290 nan 0.000 0.414 76 E N 0.503 120.716 120.200 0.021 0.000 2.108 76 E HA -0.272 4.078 4.350 -0.000 0.000 0.203 76 E C 1.951 178.567 176.600 0.027 0.000 1.022 76 E CA 1.513 57.928 56.400 0.025 0.000 0.823 76 E CB -0.333 29.385 29.700 0.029 0.000 0.744 76 E HN 0.207 nan 8.360 nan 0.000 0.456 77 L N 0.840 122.081 121.223 0.029 0.000 1.988 77 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 77 L C 2.149 179.044 176.870 0.040 0.000 1.071 77 L CA 1.541 56.404 54.840 0.038 0.000 0.744 77 L CB -0.723 41.363 42.059 0.044 0.000 0.893 77 L HN 0.127 nan 8.230 nan 0.000 0.433 78 L N -0.777 120.468 121.223 0.036 0.000 1.990 78 L HA -0.309 4.031 4.340 -0.000 0.000 0.213 78 L C 2.584 179.485 176.870 0.052 0.000 1.072 78 L CA 1.912 56.773 54.840 0.036 0.000 0.755 78 L CB -0.570 41.488 42.059 -0.000 0.000 0.889 78 L HN 0.296 nan 8.230 nan 0.000 0.432 79 I N -0.918 119.675 120.570 0.038 0.000 2.208 79 I HA -0.385 3.785 4.170 -0.000 0.000 0.245 79 I C 2.643 178.801 176.117 0.067 0.000 1.097 79 I CA 1.678 63.016 61.300 0.064 0.000 1.363 79 I CB -0.167 37.854 38.000 0.036 0.000 1.051 79 I HN 0.377 nan 8.210 nan 0.000 0.413 80 M N 0.457 120.074 119.600 0.028 0.000 2.117 80 M HA -0.204 4.276 4.480 -0.000 0.000 0.262 80 M C 2.410 178.694 176.300 -0.027 0.000 1.065 80 M CA 2.139 57.432 55.300 -0.012 0.000 1.114 80 M CB -0.118 32.474 32.600 -0.013 0.000 1.361 80 M HN 0.259 nan 8.290 nan 0.000 0.408 81 A N -0.498 122.328 122.820 0.010 0.000 1.865 81 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 81 A C 1.964 179.565 177.584 0.028 0.000 1.191 81 A CA 1.803 53.842 52.037 0.002 0.000 0.623 81 A CB -1.443 17.577 19.000 0.032 0.000 0.826 81 A HN 0.707 nan 8.150 nan 0.000 0.444 82 Y N 0.539 120.808 120.300 -0.052 0.000 2.224 82 Y HA -0.103 4.447 4.550 -0.000 0.000 0.289 82 Y C 2.673 178.539 175.900 -0.057 0.000 1.146 82 Y CA 0.999 59.072 58.100 -0.045 0.000 1.182 82 Y CB -0.498 37.944 38.460 -0.029 0.000 0.983 82 Y HN 0.315 nan 8.280 nan 0.000 0.524 83 A N -0.439 122.358 122.820 -0.039 0.000 1.969 83 A HA -0.099 4.220 4.320 -0.000 0.000 0.218 83 A C 2.247 179.729 177.584 -0.170 0.000 1.169 83 A CA 1.529 53.492 52.037 -0.124 0.000 0.635 83 A CB -0.935 18.020 19.000 -0.074 0.000 0.810 83 A HN 0.509 nan 8.150 nan 0.000 0.445 84 L N -0.807 120.314 121.223 -0.170 0.000 2.156 84 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 84 L C 2.532 179.299 176.870 -0.172 0.000 1.095 84 L CA 1.648 56.367 54.840 -0.201 0.000 0.770 84 L CB -0.314 41.603 42.059 -0.237 0.000 0.914 84 L HN 0.463 nan 8.230 nan 0.000 0.439 85 K N 0.044 120.343 120.400 -0.168 0.000 2.026 85 K HA -0.165 4.155 4.320 -0.000 0.000 0.208 85 K C 1.935 178.415 176.600 -0.200 0.000 1.048 85 K CA 1.953 58.141 56.287 -0.166 0.000 0.929 85 K CB -0.082 32.328 32.500 -0.151 0.000 0.713 85 K HN 0.167 nan 8.250 nan 0.000 0.439 86 T N 0.467 114.855 114.554 -0.277 0.000 2.788 86 T HA -0.079 4.271 4.350 -0.000 0.000 0.268 86 T C 1.801 176.407 174.700 -0.157 0.000 1.044 86 T CA 1.168 63.120 62.100 -0.246 0.000 1.139 86 T CB -0.287 68.406 68.868 -0.293 0.000 0.867 86 T HN 0.383 nan 8.240 nan 0.000 0.454 87 A N 0.145 122.877 122.820 -0.145 0.000 2.239 87 A HA 0.251 4.571 4.320 -0.000 0.000 0.209 87 A C 1.395 178.925 177.584 -0.091 0.000 1.171 87 A CA 0.242 52.214 52.037 -0.108 0.000 0.768 87 A CB -1.067 17.863 19.000 -0.115 0.000 0.790 87 A HN 0.658 nan 8.150 nan 0.000 0.478 88 C N -1.930 117.310 119.300 -0.099 0.000 4.657 88 C HA -0.050 4.409 4.460 -0.000 0.000 0.299 88 C C 1.102 176.048 174.990 -0.073 0.000 1.259 88 C CA -0.729 58.242 59.018 -0.079 0.000 2.148 88 C CB -3.177 24.528 27.740 -0.059 0.000 1.207 88 C HN 1.171 nan 8.230 nan 0.000 0.764 89 A N 0.338 123.103 122.820 -0.092 0.000 2.488 89 A HA 0.462 4.782 4.320 -0.000 0.000 0.249 89 A C 1.347 178.884 177.584 -0.077 0.000 1.083 89 A CA 0.638 52.621 52.037 -0.089 0.000 0.768 89 A CB 0.330 19.257 19.000 -0.120 0.000 1.017 89 A HN 0.711 nan 8.150 nan 0.000 0.496 90 R N 2.284 122.746 120.500 -0.064 0.000 2.070 90 R HA -0.059 4.281 4.340 -0.000 0.000 0.227 90 R C -0.083 176.171 176.300 -0.077 0.000 1.147 90 R CA 1.452 57.516 56.100 -0.060 0.000 0.924 90 R CB -0.117 30.154 30.300 -0.048 0.000 0.827 90 R HN 0.892 nan 8.270 nan 0.000 0.431 91 N N 0.240 118.882 118.700 -0.096 0.000 2.342 91 N HA 0.296 5.036 4.740 -0.000 0.000 0.293 91 N C -1.268 174.140 175.510 -0.171 0.000 1.026 91 N CA -0.418 52.557 53.050 -0.126 0.000 0.857 91 N CB 2.116 40.525 38.487 -0.130 0.000 1.256 91 N HN 0.098 nan 8.380 nan 0.000 0.484 92 I N 3.578 124.048 120.570 -0.166 0.000 2.359 92 I HA 0.341 4.511 4.170 -0.000 0.000 0.284 92 I C -0.748 175.260 176.117 -0.182 0.000 1.018 92 I CA -0.586 60.607 61.300 -0.177 0.000 1.173 92 I CB 0.829 38.742 38.000 -0.144 0.000 1.326 92 I HN 0.300 nan 8.210 nan 0.000 0.462 93 I N 5.596 126.036 120.570 -0.217 0.000 2.339 93 I HA 0.392 4.562 4.170 -0.000 0.000 0.290 93 I C 0.799 176.895 176.117 -0.034 0.000 0.994 93 I CA -0.055 61.160 61.300 -0.142 0.000 1.191 93 I CB 1.610 39.487 38.000 -0.204 0.000 1.343 93 I HN 0.543 nan 8.210 nan 0.000 0.458 94 G N 5.954 114.723 108.800 -0.052 0.000 2.338 94 G HA2 0.494 4.454 3.960 -0.000 0.000 0.295 94 G HA3 0.494 4.454 3.960 -0.000 0.000 0.295 94 G C -0.464 174.463 174.900 0.046 0.000 1.132 94 G CA -0.319 44.797 45.100 0.027 0.000 0.922 94 G HN 0.381 nan 8.290 nan 0.000 0.427 95 V N 4.397 124.367 119.914 0.094 0.000 2.304 95 V HA 0.275 4.395 4.120 -0.000 0.000 0.269 95 V C -0.274 175.869 176.094 0.081 0.000 1.036 95 V CA -0.417 61.929 62.300 0.076 0.000 0.840 95 V CB 0.491 32.359 31.823 0.076 0.000 1.036 95 V HN 0.603 nan 8.190 nan 0.000 0.466 96 I N 7.532 128.160 120.570 0.096 0.000 2.555 96 I HA 0.332 4.502 4.170 -0.000 0.000 0.275 96 I C -1.763 174.436 176.117 0.137 0.000 1.082 96 I CA -1.601 59.778 61.300 0.132 0.000 1.167 96 I CB 1.482 39.624 38.000 0.238 0.000 1.312 96 I HN 0.342 nan 8.210 nan 0.000 0.493 97 P HA -0.209 nan 4.420 nan 0.000 0.212 97 P C 0.013 177.498 177.300 0.307 0.000 1.178 97 P CA 1.263 64.469 63.100 0.176 0.000 0.915 97 P CB 0.033 31.812 31.700 0.131 0.000 0.788 98 Y N 0.345 120.727 120.300 0.138 0.000 2.404 98 Y HA 0.356 4.906 4.550 -0.000 0.000 0.344 98 Y C -0.662 175.243 175.900 0.007 0.000 0.995 98 Y CA -1.946 56.115 58.100 -0.066 0.000 1.201 98 Y CB -0.607 37.806 38.460 -0.078 0.000 1.151 98 Y HN -0.199 nan 8.280 nan 0.000 0.517 99 F N 10.498 130.091 119.950 -0.595 0.000 2.444 99 F HA 0.402 4.929 4.527 -0.000 0.000 0.360 99 F C -1.970 173.308 175.800 -0.869 0.000 1.106 99 F CA -2.277 55.429 58.000 -0.489 0.000 1.170 99 F CB 0.542 39.453 39.000 -0.148 0.000 1.113 99 F HN 0.458 nan 8.300 nan 0.000 0.521 100 P HA 0.021 nan 4.420 nan 0.000 0.274 100 P C -0.638 176.441 177.300 -0.369 0.000 1.246 100 P CA 0.219 62.877 63.100 -0.738 0.000 0.795 100 P CB 0.520 31.971 31.700 -0.415 0.000 1.006 101 Y N -1.444 118.712 120.300 -0.240 0.000 4.705 101 Y HA -0.297 4.253 4.550 -0.000 0.000 0.226 101 Y C 1.986 177.891 175.900 0.009 0.000 1.039 101 Y CA 1.338 59.382 58.100 -0.093 0.000 1.968 101 Y CB -2.861 35.538 38.460 -0.101 0.000 1.614 101 Y HN 0.429 nan 8.280 nan 0.000 0.619 102 S N -1.208 114.550 115.700 0.096 0.000 2.428 102 S HA -0.149 4.321 4.470 -0.000 0.000 0.230 102 S C 1.678 176.360 174.600 0.138 0.000 1.014 102 S CA 1.160 59.491 58.200 0.219 0.000 0.957 102 S CB -0.052 63.274 63.200 0.211 0.000 0.784 102 S HN 0.511 nan 8.310 nan 0.000 0.499 103 K N 1.498 121.897 120.400 -0.003 0.000 2.288 103 K HA 0.097 4.417 4.320 -0.000 0.000 0.201 103 K C 1.286 177.930 176.600 0.075 0.000 1.048 103 K CA 0.696 56.913 56.287 -0.116 0.000 0.956 103 K CB -0.119 32.290 32.500 -0.152 0.000 0.746 103 K HN 0.525 nan 8.250 nan 0.000 0.461 104 Q N 0.511 120.395 119.800 0.139 0.000 2.938 104 Q HA 0.060 4.400 4.340 -0.000 0.000 0.343 104 Q C 0.442 176.567 176.000 0.209 0.000 1.185 104 Q CA 0.146 56.050 55.803 0.168 0.000 0.939 104 Q CB 0.335 29.194 28.738 0.202 0.000 1.480 104 Q HN 0.289 nan 8.270 nan 0.000 0.442 105 S N -1.081 114.776 115.700 0.263 0.000 2.499 105 S HA 0.069 4.539 4.470 -0.000 0.000 0.225 105 S C 0.699 175.478 174.600 0.298 0.000 1.050 105 S CA -0.226 58.208 58.200 0.389 0.000 0.928 105 S CB 0.376 63.845 63.200 0.450 0.000 0.803 105 S HN 0.185 nan 8.310 nan 0.000 0.506 106 K N 0.743 121.270 120.400 0.211 0.000 2.118 106 K HA 0.399 4.719 4.320 -0.000 0.000 0.240 106 K C -0.441 176.212 176.600 0.088 0.000 1.035 106 K CA -0.351 56.019 56.287 0.138 0.000 0.899 106 K CB 0.363 32.933 32.500 0.117 0.000 1.085 106 K HN 0.254 nan 8.250 nan 0.000 0.498 107 M N 1.861 121.493 119.600 0.053 0.000 2.149 107 M HA 0.166 4.646 4.480 -0.000 0.000 0.342 107 M C 0.371 176.691 176.300 0.034 0.000 1.068 107 M CA -0.490 54.828 55.300 0.029 0.000 0.991 107 M CB 0.864 33.468 32.600 0.005 0.000 1.596 107 M HN 0.452 nan 8.290 nan 0.000 0.439 108 R N 3.545 124.066 120.500 0.035 0.000 2.027 108 R HA 0.217 4.557 4.340 -0.000 0.000 0.191 108 R C 0.776 177.089 176.300 0.022 0.000 1.221 108 R CA 0.934 57.054 56.100 0.033 0.000 1.133 108 R CB -0.896 29.425 30.300 0.035 0.000 0.770 108 R HN 0.529 nan 8.270 nan 0.000 0.515 109 K N 0.327 120.737 120.400 0.018 0.000 3.844 109 K HA 0.257 4.577 4.320 -0.000 0.000 0.187 109 K C 1.725 178.329 176.600 0.007 0.000 1.145 109 K CA 0.034 56.328 56.287 0.012 0.000 1.712 109 K CB -0.209 32.298 32.500 0.012 0.000 2.385 109 K HN -0.016 nan 8.250 nan 0.000 0.570 110 R N 0.706 121.209 120.500 0.004 0.000 2.319 110 R HA 0.117 4.457 4.340 -0.000 0.000 0.204 110 R C 0.900 177.197 176.300 -0.004 0.000 0.954 110 R CA 0.136 56.235 56.100 -0.002 0.000 1.066 110 R CB -0.465 29.833 30.300 -0.003 0.000 0.991 110 R HN 0.536 nan 8.270 nan 0.000 0.486 111 G N -0.159 108.642 108.800 0.000 0.000 2.466 111 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.204 111 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.204 111 G C -0.353 174.540 174.900 -0.012 0.000 1.600 111 G CA 0.386 45.485 45.100 -0.001 0.000 1.038 111 G HN 0.391 nan 8.290 nan 0.000 0.515 112 S N -2.283 113.410 115.700 -0.012 0.000 2.567 112 S HA 0.413 4.883 4.470 -0.000 0.000 0.270 112 S C -0.642 173.939 174.600 -0.031 0.000 1.152 112 S CA -0.804 57.376 58.200 -0.034 0.000 0.835 112 S CB 1.233 64.402 63.200 -0.052 0.000 1.115 112 S HN 0.536 nan 8.310 nan 0.000 0.459 113 I N 3.244 123.772 120.570 -0.070 0.000 2.268 113 I HA 0.078 4.248 4.170 -0.000 0.000 0.298 113 I C 1.736 177.792 176.117 -0.103 0.000 1.185 113 I CA -0.383 60.865 61.300 -0.085 0.000 1.548 113 I CB 0.312 38.188 38.000 -0.206 0.000 1.492 113 I HN 0.705 nan 8.210 nan 0.000 0.711 114 V N 1.903 121.793 119.914 -0.041 0.000 3.078 114 V HA -0.215 3.905 4.120 -0.000 0.000 0.265 114 V C 2.060 178.113 176.094 -0.069 0.000 1.122 114 V CA 1.571 63.813 62.300 -0.097 0.000 1.141 114 V CB -0.340 31.395 31.823 -0.147 0.000 0.735 114 V HN 0.895 nan 8.190 nan 0.000 0.498 115 C N 0.589 119.933 119.300 0.073 0.000 2.435 115 C HA -0.041 4.419 4.460 -0.000 0.000 0.279 115 C C 2.696 177.773 174.990 0.145 0.000 1.321 115 C CA 1.589 60.751 59.018 0.239 0.000 1.752 115 C CB -0.838 27.182 27.740 0.466 0.000 1.959 115 C HN 0.812 nan 8.230 nan 0.000 0.500 116 K N 0.572 120.886 120.400 -0.143 0.000 2.044 116 K HA -0.050 4.270 4.320 -0.000 0.000 0.204 116 K C 1.864 178.328 176.600 -0.227 0.000 1.049 116 K CA 1.491 57.566 56.287 -0.353 0.000 0.945 116 K CB -0.835 31.256 32.500 -0.682 0.000 0.724 116 K HN 0.349 nan 8.250 nan 0.000 0.440 117 L N 0.930 122.037 121.223 -0.193 0.000 1.997 117 L HA -0.173 4.167 4.340 -0.000 0.000 0.216 117 L C 2.070 178.864 176.870 -0.128 0.000 1.074 117 L CA 1.851 56.596 54.840 -0.157 0.000 0.763 117 L CB -1.027 40.933 42.059 -0.164 0.000 0.890 117 L HN 0.402 nan 8.230 nan 0.000 0.434 118 L N -0.122 121.030 121.223 -0.117 0.000 2.046 118 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 118 L C 2.456 179.350 176.870 0.040 0.000 1.077 118 L CA 2.096 56.900 54.840 -0.061 0.000 0.747 118 L CB -1.123 40.889 42.059 -0.079 0.000 0.896 118 L HN 0.347 nan 8.230 nan 0.000 0.432 119 A N -2.082 120.709 122.820 -0.048 0.000 2.067 119 A HA -0.104 4.215 4.320 -0.000 0.000 0.219 119 A C 2.359 179.851 177.584 -0.153 0.000 1.158 119 A CA 1.614 53.478 52.037 -0.288 0.000 0.661 119 A CB -0.577 17.769 19.000 -1.090 0.000 0.801 119 A HN 0.514 nan 8.150 nan 0.000 0.452 120 S N -0.500 115.138 115.700 -0.104 0.000 2.362 120 S HA -0.042 4.427 4.470 -0.000 0.000 0.221 120 S C 2.014 176.635 174.600 0.034 0.000 1.032 120 S CA 1.474 59.649 58.200 -0.042 0.000 0.973 120 S CB -0.318 62.839 63.200 -0.072 0.000 0.849 120 S HN 0.601 nan 8.310 nan 0.000 0.465 121 M N 0.680 120.289 119.600 0.015 0.000 2.132 121 M HA -0.043 4.437 4.480 -0.000 0.000 0.263 121 M C 1.746 178.094 176.300 0.080 0.000 1.065 121 M CA 0.975 56.285 55.300 0.016 0.000 1.122 121 M CB -0.546 32.036 32.600 -0.029 0.000 1.365 121 M HN 0.206 nan 8.290 nan 0.000 0.411 122 L N 0.630 121.944 121.223 0.153 0.000 2.081 122 L HA -0.189 4.150 4.340 -0.000 0.000 0.212 122 L C 2.754 179.792 176.870 0.280 0.000 1.080 122 L CA 2.179 57.170 54.840 0.250 0.000 0.754 122 L CB -1.511 40.808 42.059 0.434 0.000 0.893 122 L HN 0.276 nan 8.230 nan 0.000 0.433 123 A N -1.643 121.398 122.820 0.368 0.000 1.897 123 A HA -0.126 4.193 4.320 -0.000 0.000 0.215 123 A C 2.322 180.013 177.584 0.179 0.000 1.181 123 A CA 0.961 53.217 52.037 0.364 0.000 0.620 123 A CB -0.283 18.991 19.000 0.456 0.000 0.821 123 A HN 0.183 nan 8.150 nan 0.000 0.443 124 K N 0.165 120.643 120.400 0.129 0.000 2.044 124 K HA -0.126 4.194 4.320 -0.000 0.000 0.210 124 K C 2.064 178.729 176.600 0.107 0.000 1.049 124 K CA 1.443 57.780 56.287 0.083 0.000 0.927 124 K CB -0.762 31.752 32.500 0.023 0.000 0.713 124 K HN 0.440 nan 8.250 nan 0.000 0.443 125 A N 0.218 123.094 122.820 0.094 0.000 2.225 125 A HA 0.064 4.383 4.320 -0.000 0.000 0.215 125 A C 0.924 178.620 177.584 0.187 0.000 1.164 125 A CA 1.259 53.395 52.037 0.164 0.000 0.710 125 A CB -0.514 18.543 19.000 0.095 0.000 0.780 125 A HN 0.424 nan 8.150 nan 0.000 0.473 126 G N -1.543 107.326 108.800 0.114 0.000 2.643 126 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.280 126 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.280 126 G C -0.606 174.263 174.900 -0.050 0.000 1.120 126 G CA 0.015 45.139 45.100 0.039 0.000 1.165 126 G HN 0.590 nan 8.290 nan 0.000 0.540 127 L N 0.916 122.061 121.223 -0.129 0.000 2.305 127 L HA 0.666 5.006 4.340 -0.000 0.000 0.284 127 L C 1.608 178.112 176.870 -0.609 0.000 1.013 127 L CA 0.362 55.005 54.840 -0.329 0.000 0.819 127 L CB 1.591 43.452 42.059 -0.331 0.000 1.227 127 L HN 0.288 nan 8.230 nan 0.000 0.417 128 T N 2.369 116.680 114.554 -0.405 0.000 2.737 128 T HA -0.038 4.312 4.350 -0.000 0.000 0.265 128 T C -0.092 174.393 174.700 -0.357 0.000 1.038 128 T CA 1.725 63.652 62.100 -0.289 0.000 1.144 128 T CB -0.193 68.597 68.868 -0.130 0.000 0.866 128 T HN 0.822 nan 8.240 nan 0.000 0.434 129 H N -1.511 117.224 119.070 -0.558 0.000 3.005 129 H HA 0.490 5.046 4.556 -0.000 0.000 0.311 129 H C -1.616 173.658 175.328 -0.091 0.000 1.366 129 H CA -1.433 54.458 56.048 -0.263 0.000 1.210 129 H CB 0.515 30.312 29.762 0.057 0.000 1.894 129 H HN 0.132 nan 8.280 nan 0.000 0.520 130 I N 0.820 121.246 120.570 -0.240 0.000 2.530 130 I HA 0.567 4.737 4.170 -0.000 0.000 0.297 130 I C -1.159 174.719 176.117 -0.400 0.000 1.011 130 I CA -0.900 60.222 61.300 -0.296 0.000 1.107 130 I CB 1.574 39.533 38.000 -0.068 0.000 1.285 130 I HN 0.602 nan 8.210 nan 0.000 0.436 131 I N 5.003 125.419 120.570 -0.257 0.000 2.385 131 I HA 0.562 4.732 4.170 -0.000 0.000 0.294 131 I C 0.317 176.398 176.117 -0.059 0.000 0.988 131 I CA -0.231 61.001 61.300 -0.113 0.000 1.265 131 I CB 1.682 39.668 38.000 -0.023 0.000 1.388 131 I HN 0.831 nan 8.210 nan 0.000 0.480 132 T N 6.102 120.629 114.554 -0.044 0.000 2.762 132 T HA 0.600 4.950 4.350 -0.000 0.000 0.301 132 T C -1.287 173.433 174.700 0.034 0.000 1.299 132 T CA -0.683 61.421 62.100 0.008 0.000 1.005 132 T CB 1.656 70.504 68.868 -0.032 0.000 1.377 132 T HN 0.460 nan 8.240 nan 0.000 0.504 133 M N 2.085 121.759 119.600 0.123 0.000 2.393 133 M HA 0.360 4.839 4.480 -0.000 0.000 0.316 133 M C -0.818 175.644 176.300 0.269 0.000 1.087 133 M CA -0.485 54.894 55.300 0.132 0.000 0.937 133 M CB 1.769 34.416 32.600 0.078 0.000 1.668 133 M HN 0.746 nan 8.290 nan 0.000 0.438 134 D N 2.845 123.346 120.400 0.168 0.000 2.802 134 D HA -0.171 4.469 4.640 -0.000 0.000 0.229 134 D C -0.493 175.995 176.300 0.314 0.000 1.203 134 D CA 0.766 54.895 54.000 0.215 0.000 0.712 134 D CB -0.932 39.967 40.800 0.165 0.000 0.973 134 D HN 0.562 nan 8.370 nan 0.000 0.407 135 L N 0.501 121.841 121.223 0.196 0.000 2.628 135 L HA -0.169 4.171 4.340 -0.000 0.000 0.292 135 L C 2.299 179.290 176.870 0.203 0.000 1.250 135 L CA 0.110 55.047 54.840 0.161 0.000 0.892 135 L CB 0.273 42.358 42.059 0.043 0.000 1.138 135 L HN 0.308 nan 8.230 nan 0.000 0.502 136 H N 1.970 121.119 119.070 0.132 0.000 2.357 136 H HA -0.113 4.443 4.556 -0.000 0.000 0.296 136 H C 0.049 175.428 175.328 0.086 0.000 1.108 136 H CA 1.679 57.806 56.048 0.132 0.000 1.273 136 H CB 0.357 30.204 29.762 0.143 0.000 1.367 136 H HN 0.467 nan 8.280 nan 0.000 0.498 137 Q N -0.630 119.171 119.800 0.002 0.000 2.315 137 Q HA 0.197 4.537 4.340 -0.000 0.000 0.273 137 Q C 0.469 176.435 176.000 -0.058 0.000 1.053 137 Q CA -0.551 55.202 55.803 -0.083 0.000 0.817 137 Q CB 1.974 30.660 28.738 -0.087 0.000 1.326 137 Q HN 0.296 nan 8.270 nan 0.000 0.423 138 K N 0.955 121.330 120.400 -0.042 0.000 2.155 138 K HA -0.119 4.201 4.320 -0.000 0.000 0.203 138 K C 1.317 177.873 176.600 -0.073 0.000 1.052 138 K CA 1.174 57.444 56.287 -0.029 0.000 0.948 138 K CB 0.381 32.884 32.500 0.005 0.000 0.728 138 K HN 0.551 nan 8.250 nan 0.000 0.448 139 E N 1.489 121.640 120.200 -0.082 0.000 2.171 139 E HA -0.226 4.123 4.350 -0.000 0.000 0.197 139 E C 1.921 178.353 176.600 -0.281 0.000 0.997 139 E CA 1.161 57.498 56.400 -0.104 0.000 0.810 139 E CB -0.602 29.076 29.700 -0.038 0.000 0.738 139 E HN 0.419 nan 8.360 nan 0.000 0.467 140 I N 1.535 121.826 120.570 -0.465 0.000 2.423 140 I HA -0.293 3.877 4.170 -0.000 0.000 0.254 140 I C 2.867 178.612 176.117 -0.621 0.000 1.151 140 I CA 1.271 61.908 61.300 -1.104 0.000 1.421 140 I CB -0.458 37.149 38.000 -0.655 0.000 1.079 140 I HN 0.125 nan 8.210 nan 0.000 0.431 141 Q N 1.272 120.927 119.800 -0.241 0.000 2.248 141 Q HA -0.202 4.138 4.340 -0.000 0.000 0.208 141 Q C 2.216 178.236 176.000 0.033 0.000 0.984 141 Q CA 1.750 57.508 55.803 -0.074 0.000 0.875 141 Q CB -0.259 28.428 28.738 -0.085 0.000 0.910 141 Q HN 0.593 nan 8.270 nan 0.000 0.433 142 G N -0.257 108.530 108.800 -0.023 0.000 2.448 142 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.219 142 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.219 142 G C 0.838 175.856 174.900 0.197 0.000 1.127 142 G CA 0.438 45.584 45.100 0.078 0.000 0.766 142 G HN 0.352 nan 8.290 nan 0.000 0.552 143 F N 0.513 120.452 119.950 -0.020 0.000 2.269 143 F HA 0.209 4.736 4.527 -0.000 0.000 0.301 143 F C 0.746 176.323 175.800 -0.371 0.000 1.082 143 F CA -0.800 57.070 58.000 -0.216 0.000 1.360 143 F CB -1.011 37.778 39.000 -0.352 0.000 1.041 143 F HN -0.053 nan 8.300 nan 0.000 0.512 144 F N 0.423 120.293 119.950 -0.133 0.000 2.411 144 F HA 0.198 4.725 4.527 -0.000 0.000 0.350 144 F C 1.505 177.053 175.800 -0.419 0.000 1.114 144 F CA -0.723 56.998 58.000 -0.464 0.000 1.135 144 F CB 0.813 39.401 39.000 -0.687 0.000 1.120 144 F HN -0.213 nan 8.300 nan 0.000 0.495 145 S N 2.590 118.111 115.700 -0.298 0.000 2.701 145 S HA 0.170 4.640 4.470 -0.000 0.000 0.220 145 S C -0.213 174.407 174.600 0.034 0.000 0.954 145 S CA -0.194 57.954 58.200 -0.087 0.000 0.936 145 S CB -1.181 62.016 63.200 -0.005 0.000 0.777 145 S HN 0.445 nan 8.310 nan 0.000 0.518 146 F N -2.165 117.890 119.950 0.174 0.000 2.664 146 F HA 0.863 5.390 4.527 -0.000 0.000 0.317 146 F C -3.387 172.497 175.800 0.140 0.000 1.108 146 F CA -3.460 54.624 58.000 0.140 0.000 0.957 146 F CB -0.322 38.767 39.000 0.150 0.000 1.365 146 F HN -0.294 nan 8.300 nan 0.000 0.475 147 P HA 0.318 nan 4.420 nan 0.000 0.268 147 P C -1.015 176.522 177.300 0.395 0.000 1.208 147 P CA -0.134 63.161 63.100 0.325 0.000 0.777 147 P CB 0.977 32.808 31.700 0.217 0.000 0.875 148 V N 1.886 121.916 119.914 0.194 0.000 2.962 148 V HA 0.382 4.502 4.120 -0.000 0.000 0.313 148 V C -0.727 175.440 176.094 0.122 0.000 1.099 148 V CA -0.529 61.790 62.300 0.033 0.000 0.971 148 V CB 2.522 34.214 31.823 -0.219 0.000 1.028 148 V HN 0.457 nan 8.190 nan 0.000 0.430 149 D N 2.733 123.193 120.400 0.100 0.000 2.469 149 D HA 0.217 4.857 4.640 -0.000 0.000 0.251 149 D C -0.878 175.510 176.300 0.145 0.000 1.173 149 D CA -0.262 53.900 54.000 0.270 0.000 0.882 149 D CB 1.849 42.832 40.800 0.304 0.000 1.129 149 D HN 0.547 nan 8.370 nan 0.000 0.549 150 N N 3.840 122.672 118.700 0.220 0.000 2.767 150 N HA 0.157 4.896 4.740 -0.000 0.000 0.238 150 N C -0.604 174.903 175.510 -0.005 0.000 1.083 150 N CA -0.268 52.831 53.050 0.083 0.000 0.964 150 N CB 0.203 38.738 38.487 0.081 0.000 1.252 150 N HN 0.315 nan 8.380 nan 0.000 0.512 151 L N 1.702 122.853 121.223 -0.121 0.000 2.436 151 L HA 0.421 4.761 4.340 -0.000 0.000 0.265 151 L C 1.184 177.976 176.870 -0.130 0.000 1.168 151 L CA -0.652 54.026 54.840 -0.270 0.000 0.815 151 L CB 0.610 42.538 42.059 -0.217 0.000 1.109 151 L HN 0.245 nan 8.230 nan 0.000 0.462 152 R N 0.830 121.243 120.500 -0.145 0.000 2.540 152 R HA 0.463 4.803 4.340 -0.000 0.000 0.287 152 R C 0.276 176.571 176.300 -0.010 0.000 0.980 152 R CA -0.261 55.815 56.100 -0.040 0.000 0.966 152 R CB 1.822 32.106 30.300 -0.026 0.000 1.106 152 R HN 0.803 nan 8.270 nan 0.000 0.480 153 A N 1.272 124.105 122.820 0.022 0.000 2.220 153 A HA 0.016 4.336 4.320 -0.000 0.000 0.211 153 A C 1.654 179.312 177.584 0.122 0.000 1.176 153 A CA 0.286 52.349 52.037 0.043 0.000 0.834 153 A CB 0.097 19.084 19.000 -0.022 0.000 0.868 153 A HN 0.727 nan 8.150 nan 0.000 0.488 154 S N 1.785 117.533 115.700 0.081 0.000 2.380 154 S HA -0.176 4.293 4.470 -0.000 0.000 0.229 154 S C -0.349 174.224 174.600 -0.045 0.000 1.050 154 S CA 1.981 60.153 58.200 -0.046 0.000 1.100 154 S CB -1.754 61.331 63.200 -0.192 0.000 0.984 154 S HN 0.433 nan 8.310 nan 0.000 0.434 155 P HA -0.161 nan 4.420 nan 0.000 0.219 155 P C 1.098 178.356 177.300 -0.070 0.000 1.161 155 P CA 1.400 64.465 63.100 -0.057 0.000 0.909 155 P CB -0.180 31.504 31.700 -0.027 0.000 0.793 156 F N -1.601 118.321 119.950 -0.046 0.000 2.098 156 F HA -0.064 4.463 4.527 -0.000 0.000 0.294 156 F C 2.475 178.285 175.800 0.017 0.000 1.107 156 F CA 1.072 59.062 58.000 -0.016 0.000 1.234 156 F CB -1.412 37.577 39.000 -0.018 0.000 1.002 156 F HN -0.222 nan 8.300 nan 0.000 0.472 157 L N -0.740 120.619 121.223 0.227 0.000 2.042 157 L HA -0.259 4.080 4.340 -0.000 0.000 0.210 157 L C 2.407 179.379 176.870 0.170 0.000 1.076 157 L CA 0.802 55.761 54.840 0.198 0.000 0.749 157 L CB -0.720 41.487 42.059 0.246 0.000 0.893 157 L HN 0.155 nan 8.230 nan 0.000 0.432 158 L N -0.658 120.574 121.223 0.015 0.000 2.012 158 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 158 L C 2.693 179.501 176.870 -0.104 0.000 1.073 158 L CA 1.647 56.424 54.840 -0.105 0.000 0.748 158 L CB -0.908 41.006 42.059 -0.241 0.000 0.891 158 L HN 0.279 nan 8.230 nan 0.000 0.431 159 Q N -1.345 118.409 119.800 -0.077 0.000 2.061 159 Q HA -0.286 4.053 4.340 -0.000 0.000 0.204 159 Q C 2.309 178.275 176.000 -0.056 0.000 0.984 159 Q CA 1.934 57.678 55.803 -0.098 0.000 0.846 159 Q CB -0.561 28.112 28.738 -0.108 0.000 0.902 159 Q HN 0.594 nan 8.270 nan 0.000 0.421 160 Y N 0.745 121.007 120.300 -0.064 0.000 2.207 160 Y HA -0.232 4.318 4.550 -0.000 0.000 0.287 160 Y C 2.000 177.853 175.900 -0.079 0.000 1.156 160 Y CA 1.163 59.243 58.100 -0.033 0.000 1.182 160 Y CB -0.163 38.315 38.460 0.030 0.000 0.979 160 Y HN 0.066 nan 8.280 nan 0.000 0.521 161 I N 0.530 121.054 120.570 -0.076 0.000 2.091 161 I HA -0.351 3.819 4.170 -0.000 0.000 0.239 161 I C 1.731 177.551 176.117 -0.495 0.000 1.061 161 I CA 1.827 62.977 61.300 -0.250 0.000 1.317 161 I CB -1.507 36.364 38.000 -0.215 0.000 1.031 161 I HN 0.400 nan 8.210 nan 0.000 0.401 162 Q N 0.077 119.516 119.800 -0.601 0.000 2.329 162 Q HA -0.061 4.279 4.340 -0.000 0.000 0.208 162 Q C 1.659 177.485 176.000 -0.289 0.000 0.934 162 Q CA 0.096 55.485 55.803 -0.689 0.000 0.951 162 Q CB 0.303 28.645 28.738 -0.660 0.000 1.017 162 Q HN 0.497 nan 8.270 nan 0.000 0.490 163 E N 1.122 121.151 120.200 -0.286 0.000 2.176 163 E HA -0.010 4.339 4.350 -0.000 0.000 0.194 163 E C 0.354 176.830 176.600 -0.207 0.000 0.947 163 E CA 0.739 57.017 56.400 -0.203 0.000 0.960 163 E CB 0.767 30.361 29.700 -0.177 0.000 1.002 163 E HN 0.060 nan 8.360 nan 0.000 0.479 164 E N 0.803 120.777 120.200 -0.378 0.000 4.017 164 E HA 0.300 4.650 4.350 -0.000 0.000 0.205 164 E C -0.711 175.712 176.600 -0.295 0.000 1.054 164 E CA -0.147 56.094 56.400 -0.265 0.000 1.398 164 E CB 0.681 30.282 29.700 -0.165 0.000 1.164 164 E HN 0.277 nan 8.360 nan 0.000 0.445 165 I N 2.676 123.063 120.570 -0.304 0.000 2.306 165 I HA 0.225 4.395 4.170 -0.000 0.000 0.288 165 I C -2.235 173.849 176.117 -0.054 0.000 1.036 165 I CA -2.010 59.153 61.300 -0.229 0.000 1.221 165 I CB 1.041 38.776 38.000 -0.443 0.000 1.385 165 I HN -0.252 nan 8.210 nan 0.000 0.472 166 P HA 0.018 nan 4.420 nan 0.000 0.263 166 P C -0.308 177.020 177.300 0.047 0.000 1.195 166 P CA 0.188 63.319 63.100 0.052 0.000 0.762 166 P CB 0.183 31.934 31.700 0.085 0.000 0.799 167 N N 1.579 120.296 118.700 0.029 0.000 2.738 167 N HA -0.239 4.501 4.740 -0.000 0.000 0.249 167 N C 0.818 176.272 175.510 -0.094 0.000 1.047 167 N CA 0.826 53.847 53.050 -0.049 0.000 0.707 167 N CB -1.707 36.789 38.487 0.014 0.000 0.937 167 N HN 0.638 nan 8.380 nan 0.000 0.545 168 Y N 0.852 121.102 120.300 -0.083 0.000 2.193 168 Y HA -0.194 4.355 4.550 -0.000 0.000 0.285 168 Y C 2.175 178.036 175.900 -0.065 0.000 1.166 168 Y CA 1.587 59.618 58.100 -0.116 0.000 1.181 168 Y CB -0.370 38.011 38.460 -0.132 0.000 0.976 168 Y HN 0.175 nan 8.280 nan 0.000 0.520 169 R N 1.045 121.119 120.500 -0.710 0.000 2.159 169 R HA -0.238 4.102 4.340 -0.000 0.000 0.237 169 R C 1.462 177.668 176.300 -0.156 0.000 1.131 169 R CA 1.654 57.496 56.100 -0.431 0.000 0.982 169 R CB -1.402 28.591 30.300 -0.512 0.000 0.868 169 R HN 0.601 nan 8.270 nan 0.000 0.453 170 N N 1.150 119.784 118.700 -0.111 0.000 2.515 170 N HA -0.001 4.739 4.740 -0.000 0.000 0.185 170 N C 0.010 175.523 175.510 0.006 0.000 1.109 170 N CA 0.253 53.293 53.050 -0.016 0.000 0.903 170 N CB 0.247 38.762 38.487 0.047 0.000 0.969 170 N HN 0.262 nan 8.380 nan 0.000 0.450 171 A N 0.677 123.487 122.820 -0.016 0.000 2.313 171 A HA 0.384 4.704 4.320 -0.000 0.000 0.261 171 A C -0.268 177.323 177.584 0.012 0.000 1.090 171 A CA -0.267 51.759 52.037 -0.017 0.000 0.807 171 A CB 1.223 20.206 19.000 -0.028 0.000 1.055 171 A HN 0.047 nan 8.150 nan 0.000 0.492 172 V N 2.567 122.488 119.914 0.011 0.000 2.482 172 V HA 0.488 4.608 4.120 -0.000 0.000 0.295 172 V C -0.870 175.244 176.094 0.032 0.000 1.026 172 V CA -0.673 61.643 62.300 0.027 0.000 0.856 172 V CB 1.068 32.906 31.823 0.025 0.000 1.001 172 V HN 0.724 nan 8.190 nan 0.000 0.424 173 I N 7.151 127.749 120.570 0.047 0.000 2.618 173 I HA 0.252 4.422 4.170 -0.000 0.000 0.284 173 I C 0.213 176.346 176.117 0.027 0.000 1.146 173 I CA 0.972 62.299 61.300 0.046 0.000 1.425 173 I CB 1.218 39.263 38.000 0.074 0.000 1.383 173 I HN 0.428 nan 8.210 nan 0.000 0.562 174 V N 5.887 125.809 119.914 0.014 0.000 2.769 174 V HA 0.810 4.930 4.120 -0.000 0.000 0.312 174 V C -0.088 175.997 176.094 -0.014 0.000 1.061 174 V CA -0.949 61.355 62.300 0.007 0.000 0.931 174 V CB 1.812 33.643 31.823 0.014 0.000 1.010 174 V HN 0.795 nan 8.190 nan 0.000 0.433 175 A N 2.276 125.085 122.820 -0.018 0.000 2.291 175 A HA 0.478 4.798 4.320 -0.000 0.000 0.311 175 A C 0.956 178.506 177.584 -0.056 0.000 1.224 175 A CA -0.514 51.499 52.037 -0.039 0.000 0.821 175 A CB 0.779 19.762 19.000 -0.028 0.000 1.172 175 A HN 0.919 nan 8.150 nan 0.000 0.494 176 K N 1.520 121.852 120.400 -0.113 0.000 2.173 176 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 176 K C 0.674 177.201 176.600 -0.122 0.000 1.046 176 K CA 1.915 58.089 56.287 -0.188 0.000 0.929 176 K CB -0.076 32.167 32.500 -0.428 0.000 0.720 176 K HN 0.946 nan 8.250 nan 0.000 0.453 177 S N -3.033 112.617 115.700 -0.083 0.000 2.615 177 S HA 0.293 4.763 4.470 -0.000 0.000 0.269 177 S C -2.601 171.985 174.600 -0.024 0.000 1.161 177 S CA -1.317 56.863 58.200 -0.033 0.000 0.817 177 S CB 1.852 65.030 63.200 -0.037 0.000 1.131 177 S HN -0.218 nan 8.310 nan 0.000 0.467 178 P HA -0.148 nan 4.420 nan 0.000 0.216 178 P C 1.031 178.314 177.300 -0.028 0.000 1.157 178 P CA 2.003 65.082 63.100 -0.036 0.000 0.880 178 P CB -0.201 31.465 31.700 -0.056 0.000 0.791 179 D N -0.719 119.670 120.400 -0.019 0.000 2.190 179 D HA -0.180 4.459 4.640 -0.000 0.000 0.200 179 D C 1.541 177.826 176.300 -0.026 0.000 0.992 179 D CA 1.377 55.366 54.000 -0.018 0.000 0.854 179 D CB -0.483 40.318 40.800 0.003 0.000 0.936 179 D HN 0.078 nan 8.370 nan 0.000 0.462 180 A N -0.602 122.203 122.820 -0.025 0.000 2.275 180 A HA 0.503 4.823 4.320 -0.000 0.000 0.212 180 A C 2.091 179.660 177.584 -0.025 0.000 1.201 180 A CA 0.795 52.817 52.037 -0.025 0.000 0.843 180 A CB -0.338 18.639 19.000 -0.039 0.000 0.873 180 A HN 0.289 nan 8.150 nan 0.000 0.492 181 A N 0.953 123.761 122.820 -0.021 0.000 1.940 181 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 181 A C 2.072 179.656 177.584 -0.000 0.000 1.176 181 A CA 1.950 53.979 52.037 -0.013 0.000 0.631 181 A CB -0.323 18.668 19.000 -0.016 0.000 0.814 181 A HN 0.546 nan 8.150 nan 0.000 0.446 182 K N -0.665 119.735 120.400 0.001 0.000 2.031 182 K HA -0.062 4.258 4.320 -0.000 0.000 0.205 182 K C 2.282 178.905 176.600 0.038 0.000 1.049 182 K CA 1.273 57.571 56.287 0.017 0.000 0.939 182 K CB -0.214 32.292 32.500 0.009 0.000 0.717 182 K HN 0.383 nan 8.250 nan 0.000 0.438 183 R N 0.705 121.220 120.500 0.025 0.000 2.091 183 R HA -0.127 4.213 4.340 -0.000 0.000 0.238 183 R C 2.427 178.739 176.300 0.021 0.000 1.136 183 R CA 1.439 57.562 56.100 0.038 0.000 0.959 183 R CB -0.494 29.804 30.300 -0.003 0.000 0.856 183 R HN 0.208 nan 8.270 nan 0.000 0.437 184 A N 1.064 123.869 122.820 -0.025 0.000 1.898 184 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 184 A C 2.171 179.801 177.584 0.077 0.000 1.181 184 A CA 1.004 53.023 52.037 -0.031 0.000 0.620 184 A CB -0.453 18.528 19.000 -0.032 0.000 0.819 184 A HN 0.216 nan 8.150 nan 0.000 0.442 185 Q N 0.367 120.209 119.800 0.070 0.000 2.112 185 Q HA -0.209 4.131 4.340 -0.000 0.000 0.206 185 Q C 2.284 178.354 176.000 0.116 0.000 0.987 185 Q CA 2.198 58.048 55.803 0.078 0.000 0.858 185 Q CB -0.481 28.289 28.738 0.053 0.000 0.905 185 Q HN 0.592 nan 8.270 nan 0.000 0.420 186 S N -0.910 114.889 115.700 0.165 0.000 2.423 186 S HA -0.115 4.355 4.470 -0.000 0.000 0.231 186 S C 1.649 176.363 174.600 0.189 0.000 1.014 186 S CA 0.752 59.054 58.200 0.171 0.000 0.965 186 S CB -0.169 63.148 63.200 0.195 0.000 0.785 186 S HN 0.454 nan 8.310 nan 0.000 0.495 187 Y N 1.485 121.800 120.300 0.025 0.000 2.206 187 Y HA 0.300 4.850 4.550 -0.000 0.000 0.292 187 Y C 2.749 178.664 175.900 0.025 0.000 1.123 187 Y CA 0.255 58.369 58.100 0.024 0.000 1.142 187 Y CB -1.208 37.269 38.460 0.029 0.000 1.006 187 Y HN 0.321 nan 8.280 nan 0.000 0.518 188 A N 0.160 123.096 122.820 0.194 0.000 1.873 188 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 188 A C 2.270 179.900 177.584 0.077 0.000 1.193 188 A CA 2.026 54.130 52.037 0.113 0.000 0.629 188 A CB -0.791 18.261 19.000 0.086 0.000 0.826 188 A HN 0.438 nan 8.150 nan 0.000 0.447 189 E N -0.110 120.130 120.200 0.068 0.000 2.097 189 E HA -0.234 4.116 4.350 -0.000 0.000 0.196 189 E C 2.256 178.870 176.600 0.024 0.000 1.000 189 E CA 1.548 57.973 56.400 0.041 0.000 0.804 189 E CB -0.138 29.584 29.700 0.038 0.000 0.740 189 E HN 0.648 nan 8.360 nan 0.000 0.454 190 R N -0.462 120.044 120.500 0.010 0.000 2.100 190 R HA 0.089 4.429 4.340 -0.000 0.000 0.220 190 R C 2.465 178.757 176.300 -0.013 0.000 1.091 190 R CA 0.563 56.648 56.100 -0.026 0.000 0.986 190 R CB 0.012 30.260 30.300 -0.088 0.000 0.888 190 R HN 0.178 nan 8.270 nan 0.000 0.444 191 L N 0.217 121.448 121.223 0.014 0.000 2.558 191 L HA 0.145 4.485 4.340 -0.000 0.000 0.225 191 L C 0.147 177.067 176.870 0.083 0.000 1.128 191 L CA 0.175 55.048 54.840 0.056 0.000 0.868 191 L CB 0.011 42.121 42.059 0.085 0.000 1.006 191 L HN 0.140 nan 8.230 nan 0.000 0.454 192 R N -0.239 120.294 120.500 0.056 0.000 3.531 192 R HA -0.152 4.188 4.340 -0.000 0.000 0.280 192 R C -0.632 175.697 176.300 0.048 0.000 1.130 192 R CA 0.360 56.487 56.100 0.045 0.000 0.757 192 R CB -2.386 27.936 30.300 0.037 0.000 1.218 192 R HN 0.291 nan 8.270 nan 0.000 0.454 193 L N -1.227 120.032 121.223 0.060 0.000 2.286 193 L HA 0.679 5.019 4.340 -0.000 0.000 0.265 193 L C 1.490 178.389 176.870 0.048 0.000 1.012 193 L CA -0.847 54.027 54.840 0.056 0.000 0.818 193 L CB 1.048 43.153 42.059 0.077 0.000 1.337 193 L HN 0.134 nan 8.230 nan 0.000 0.438 194 G N 0.150 108.974 108.800 0.040 0.000 2.684 194 G HA2 0.409 4.369 3.960 -0.000 0.000 0.255 194 G HA3 0.409 4.369 3.960 -0.000 0.000 0.255 194 G C -1.207 173.717 174.900 0.040 0.000 1.219 194 G CA -0.092 45.029 45.100 0.035 0.000 0.901 194 G HN 0.408 nan 8.290 nan 0.000 0.548 195 L N -0.224 121.020 121.223 0.034 0.000 2.505 195 L HA 0.751 5.091 4.340 -0.000 0.000 0.266 195 L C -0.194 176.692 176.870 0.026 0.000 0.954 195 L CA -0.326 54.534 54.840 0.033 0.000 0.852 195 L CB 1.649 43.729 42.059 0.034 0.000 1.282 195 L HN 0.942 nan 8.230 nan 0.000 0.403 196 A N 3.598 126.432 122.820 0.024 0.000 2.435 196 A HA 0.950 5.270 4.320 -0.000 0.000 0.296 196 A C -1.615 175.981 177.584 0.020 0.000 1.147 196 A CA -0.402 51.649 52.037 0.024 0.000 0.775 196 A CB 2.145 21.160 19.000 0.026 0.000 1.340 196 A HN 1.175 nan 8.150 nan 0.000 0.427 197 V N 1.014 120.944 119.914 0.027 0.000 2.888 197 V HA 0.644 4.764 4.120 -0.000 0.000 0.309 197 V C -1.343 174.786 176.094 0.058 0.000 1.114 197 V CA -0.586 61.729 62.300 0.026 0.000 0.940 197 V CB 1.650 33.480 31.823 0.011 0.000 1.021 197 V HN 0.785 nan 8.190 nan 0.000 0.426 198 I N 6.245 126.844 120.570 0.048 0.000 2.577 198 I HA 0.760 4.930 4.170 -0.000 0.000 0.305 198 I C -0.177 176.027 176.117 0.145 0.000 0.986 198 I CA -0.221 61.117 61.300 0.063 0.000 1.189 198 I CB 1.701 39.702 38.000 0.001 0.000 1.355 198 I HN 1.065 nan 8.210 nan 0.000 0.476 240 P HA 0.156 nan 4.420 nan 0.000 0.236 240 P C 0.665 177.898 177.300 -0.111 0.000 1.172 240 P CA -0.019 63.036 63.100 -0.076 0.000 0.759 240 P CB -0.208 31.444 31.700 -0.081 0.000 0.843 241 I N 1.254 121.749 120.570 -0.126 0.000 3.017 241 I HA -0.238 3.932 4.170 -0.000 0.000 0.126 241 I C -0.435 175.601 176.117 -0.135 0.000 0.915 241 I CA 0.996 62.222 61.300 -0.122 0.000 2.774 241 I CB -0.767 37.194 38.000 -0.067 0.000 0.800 241 I HN 0.238 nan 8.210 nan 0.000 0.349 242 T N 4.637 119.071 114.554 -0.199 0.000 2.933 242 T HA 0.730 5.080 4.350 -0.000 0.000 0.305 242 T C -0.106 174.544 174.700 -0.084 0.000 1.092 242 T CA -0.437 61.577 62.100 -0.143 0.000 1.008 242 T CB 1.533 70.296 68.868 -0.174 0.000 1.102 242 T HN 1.403 nan 8.240 nan 0.000 0.469 243 V N 0.528 120.427 119.914 -0.025 0.000 2.607 243 V HA 0.808 4.928 4.120 -0.000 0.000 0.289 243 V C -0.422 175.697 176.094 0.042 0.000 1.053 243 V CA -0.611 61.699 62.300 0.017 0.000 0.996 243 V CB 1.139 32.971 31.823 0.015 0.000 0.995 243 V HN 0.821 nan 8.190 nan 0.000 0.476 244 V N 5.358 125.315 119.914 0.070 0.000 2.326 244 V HA 0.922 5.042 4.120 -0.000 0.000 0.281 244 V C 0.606 176.727 176.094 0.045 0.000 1.015 244 V CA 0.605 62.948 62.300 0.072 0.000 0.823 244 V CB 0.179 32.064 31.823 0.103 0.000 1.009 244 V HN 1.733 nan 8.190 nan 0.000 0.436 245 G N 3.904 112.725 108.800 0.036 0.000 2.348 245 G HA2 0.046 4.006 3.960 -0.000 0.000 0.606 245 G HA3 0.046 4.006 3.960 -0.000 0.000 0.606 245 G C -1.366 173.550 174.900 0.027 0.000 1.466 245 G CA -1.125 43.992 45.100 0.029 0.000 0.950 245 G HN 0.612 nan 8.290 nan 0.000 0.657 246 D N -0.245 120.171 120.400 0.026 0.000 2.371 246 D HA 0.365 5.005 4.640 -0.000 0.000 0.256 246 D C 0.980 177.298 176.300 0.030 0.000 1.193 246 D CA 0.478 54.494 54.000 0.027 0.000 0.881 246 D CB 2.188 43.003 40.800 0.025 0.000 1.143 246 D HN 0.544 nan 8.370 nan 0.000 0.473 247 V N 2.579 122.513 119.914 0.032 0.000 3.371 247 V HA 0.278 4.398 4.120 -0.000 0.000 0.246 247 V C 1.118 177.241 176.094 0.049 0.000 1.303 247 V CA 0.678 62.999 62.300 0.036 0.000 1.156 247 V CB 0.013 31.854 31.823 0.031 0.000 0.929 247 V HN 0.678 nan 8.190 nan 0.000 0.459 248 G N 0.132 108.962 108.800 0.050 0.000 2.469 248 G HA2 0.288 4.248 3.960 -0.000 0.000 0.229 248 G HA3 0.288 4.248 3.960 -0.000 0.000 0.229 248 G C 1.160 176.112 174.900 0.087 0.000 1.222 248 G CA 0.410 45.549 45.100 0.065 0.000 0.861 248 G HN 1.658 nan 8.290 nan 0.000 0.538 249 G N 0.556 109.428 108.800 0.119 0.000 2.187 249 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.261 249 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.261 249 G C 0.510 175.562 174.900 0.253 0.000 1.000 249 G CA 1.057 46.244 45.100 0.145 0.000 0.718 249 G HN 0.923 nan 8.290 nan 0.000 0.519 250 R N -0.945 119.712 120.500 0.263 0.000 2.771 250 R HA 0.603 4.942 4.340 -0.000 0.000 0.274 250 R C 0.139 176.392 176.300 -0.078 0.000 0.987 250 R CA -0.989 55.221 56.100 0.184 0.000 0.908 250 R CB 1.811 32.158 30.300 0.079 0.000 1.213 250 R HN 0.341 nan 8.270 nan 0.000 0.468 251 I N 1.555 121.932 120.570 -0.321 0.000 2.517 251 I HA 0.267 4.436 4.170 -0.000 0.000 0.285 251 I C -0.215 175.810 176.117 -0.152 0.000 1.106 251 I CA 0.059 61.078 61.300 -0.469 0.000 1.402 251 I CB 0.640 38.368 38.000 -0.453 0.000 1.399 251 I HN 0.699 nan 8.210 nan 0.000 0.535 252 A N 8.453 131.225 122.820 -0.080 0.000 2.363 252 A HA 0.622 4.942 4.320 -0.000 0.000 0.270 252 A C -0.301 177.318 177.584 0.059 0.000 1.121 252 A CA -0.441 51.598 52.037 0.003 0.000 0.800 252 A CB 0.283 19.296 19.000 0.020 0.000 1.052 252 A HN 0.795 nan 8.150 nan 0.000 0.493 253 I N 3.680 124.281 120.570 0.053 0.000 2.439 253 I HA 0.267 4.437 4.170 -0.000 0.000 0.283 253 I C -0.661 175.497 176.117 0.068 0.000 1.023 253 I CA -0.147 61.204 61.300 0.085 0.000 1.100 253 I CB 1.353 39.381 38.000 0.047 0.000 1.238 253 I HN 0.502 nan 8.210 nan 0.000 0.445 254 I N 6.444 127.071 120.570 0.094 0.000 2.395 254 I HA 0.331 4.501 4.170 -0.000 0.000 0.289 254 I C -0.186 175.958 176.117 0.046 0.000 1.023 254 I CA -0.604 60.739 61.300 0.071 0.000 1.350 254 I CB 1.494 39.566 38.000 0.120 0.000 1.409 254 I HN 0.213 nan 8.210 nan 0.000 0.507 255 V N 5.585 125.475 119.914 -0.039 0.000 2.604 255 V HA 0.556 4.676 4.120 -0.000 0.000 0.305 255 V C -0.403 175.650 176.094 -0.068 0.000 1.043 255 V CA -0.404 61.803 62.300 -0.155 0.000 0.888 255 V CB 2.086 33.615 31.823 -0.489 0.000 0.995 255 V HN 0.740 nan 8.190 nan 0.000 0.429 256 D N 0.945 121.338 120.400 -0.011 0.000 2.692 256 D HA 0.175 4.815 4.640 -0.000 0.000 0.290 256 D C -0.289 176.069 176.300 0.097 0.000 1.281 256 D CA -0.185 53.865 54.000 0.083 0.000 0.804 256 D CB 2.584 43.533 40.800 0.248 0.000 1.331 256 D HN 0.625 nan 8.370 nan 0.000 0.432 257 D N -0.027 120.470 120.400 0.161 0.000 2.201 257 D HA 0.060 4.700 4.640 -0.000 0.000 0.209 257 D C 0.863 177.296 176.300 0.222 0.000 0.961 257 D CA 0.861 54.979 54.000 0.197 0.000 0.861 257 D CB 0.798 41.767 40.800 0.281 0.000 0.997 257 D HN 0.383 nan 8.370 nan 0.000 0.486 258 I N 0.257 120.969 120.570 0.237 0.000 2.689 258 I HA 0.366 4.536 4.170 -0.000 0.000 0.299 258 I C -0.588 175.598 176.117 0.116 0.000 1.059 258 I CA -1.129 60.261 61.300 0.150 0.000 1.055 258 I CB 2.793 40.855 38.000 0.104 0.000 1.243 258 I HN -0.204 nan 8.210 nan 0.000 0.425 259 I N 3.387 123.912 120.570 -0.075 0.000 2.502 259 I HA 0.263 4.433 4.170 -0.000 0.000 0.276 259 I C -0.080 175.949 176.117 -0.146 0.000 1.057 259 I CA -0.202 60.947 61.300 -0.251 0.000 1.163 259 I CB 1.020 38.704 38.000 -0.527 0.000 1.288 259 I HN 0.594 nan 8.210 nan 0.000 0.479 260 D N 3.491 123.867 120.400 -0.040 0.000 2.648 260 D HA -0.047 4.593 4.640 -0.000 0.000 0.261 260 D C 0.352 176.641 176.300 -0.019 0.000 1.261 260 D CA 0.933 54.903 54.000 -0.049 0.000 1.011 260 D CB 0.439 41.218 40.800 -0.035 0.000 1.092 260 D HN 0.408 nan 8.370 nan 0.000 0.417 261 D N 0.842 121.267 120.400 0.042 0.000 2.396 261 D HA 0.024 4.664 4.640 -0.000 0.000 0.225 261 D C 1.038 177.416 176.300 0.129 0.000 1.121 261 D CA -0.291 53.742 54.000 0.055 0.000 0.853 261 D CB 1.432 42.261 40.800 0.048 0.000 1.043 261 D HN -0.004 nan 8.370 nan 0.000 0.500 262 V N 4.715 124.679 119.914 0.084 0.000 2.867 262 V HA -0.150 3.970 4.120 -0.000 0.000 0.260 262 V C 2.056 178.261 176.094 0.185 0.000 1.099 262 V CA 1.544 63.923 62.300 0.132 0.000 1.122 262 V CB -0.300 31.528 31.823 0.008 0.000 0.708 262 V HN 0.604 nan 8.190 nan 0.000 0.490 263 E N 0.834 121.102 120.200 0.113 0.000 2.086 263 E HA -0.288 4.062 4.350 -0.000 0.000 0.205 263 E C 2.314 178.958 176.600 0.072 0.000 1.027 263 E CA 2.337 58.781 56.400 0.074 0.000 0.830 263 E CB -0.291 29.436 29.700 0.045 0.000 0.751 263 E HN 0.827 nan 8.360 nan 0.000 0.456 264 S N -0.927 114.810 115.700 0.061 0.000 2.461 264 S HA -0.050 4.420 4.470 -0.000 0.000 0.228 264 S C 1.908 176.468 174.600 -0.066 0.000 1.005 264 S CA 0.349 58.534 58.200 -0.025 0.000 0.942 264 S CB -0.528 62.620 63.200 -0.087 0.000 0.776 264 S HN 0.184 nan 8.310 nan 0.000 0.514 265 F N 1.694 121.641 119.950 -0.005 0.000 2.234 265 F HA 0.047 4.574 4.527 -0.000 0.000 0.299 265 F C 2.470 178.264 175.800 -0.011 0.000 1.087 265 F CA 0.797 58.791 58.000 -0.009 0.000 1.340 265 F CB -0.379 38.611 39.000 -0.017 0.000 1.031 265 F HN 0.086 nan 8.300 nan 0.000 0.500 266 V N -0.285 119.727 119.914 0.164 0.000 2.255 266 V HA -0.249 3.870 4.120 -0.000 0.000 0.243 266 V C 2.598 178.719 176.094 0.044 0.000 1.038 266 V CA 1.661 64.011 62.300 0.083 0.000 1.008 266 V CB -1.381 30.476 31.823 0.057 0.000 0.645 266 V HN 0.310 nan 8.190 nan 0.000 0.449 267 A N 0.270 123.106 122.820 0.027 0.000 1.927 267 A HA -0.265 4.055 4.320 -0.000 0.000 0.220 267 A C 2.403 179.985 177.584 -0.004 0.000 1.185 267 A CA 2.591 54.630 52.037 0.005 0.000 0.639 267 A CB -0.930 18.066 19.000 -0.006 0.000 0.820 267 A HN 0.637 nan 8.150 nan 0.000 0.451 268 A N -0.503 122.311 122.820 -0.011 0.000 1.940 268 A HA 0.140 4.460 4.320 -0.000 0.000 0.219 268 A C 2.475 180.065 177.584 0.010 0.000 1.176 268 A CA 2.204 54.230 52.037 -0.017 0.000 0.631 268 A CB -0.897 18.073 19.000 -0.051 0.000 0.814 268 A HN 1.139 nan 8.150 nan 0.000 0.446 269 A N -0.664 122.174 122.820 0.030 0.000 1.970 269 A HA -0.026 4.293 4.320 -0.000 0.000 0.216 269 A C 1.923 179.521 177.584 0.023 0.000 1.170 269 A CA 1.415 53.473 52.037 0.035 0.000 0.645 269 A CB -0.272 18.755 19.000 0.044 0.000 0.816 269 A HN 0.435 nan 8.150 nan 0.000 0.447 270 E N -0.205 120.006 120.200 0.018 0.000 2.046 270 E HA -0.139 4.210 4.350 -0.000 0.000 0.190 270 E C 1.875 178.482 176.600 0.011 0.000 0.982 270 E CA 1.094 57.503 56.400 0.014 0.000 0.800 270 E CB -0.601 29.105 29.700 0.010 0.000 0.756 270 E HN 0.583 nan 8.360 nan 0.000 0.449 271 I N 1.118 121.691 120.570 0.005 0.000 2.315 271 I HA -0.195 3.975 4.170 -0.000 0.000 0.248 271 I C 2.189 178.311 176.117 0.008 0.000 1.117 271 I CA 0.916 62.216 61.300 0.001 0.000 1.404 271 I CB -0.233 37.760 38.000 -0.012 0.000 1.071 271 I HN -0.006 nan 8.210 nan 0.000 0.419 272 L N 0.019 121.249 121.223 0.012 0.000 1.989 272 L HA -0.273 4.067 4.340 -0.000 0.000 0.211 272 L C 2.582 179.468 176.870 0.027 0.000 1.071 272 L CA 1.746 56.597 54.840 0.019 0.000 0.749 272 L CB -0.719 41.354 42.059 0.022 0.000 0.890 272 L HN 0.152 nan 8.230 nan 0.000 0.431 273 K N 0.277 120.694 120.400 0.028 0.000 2.020 273 K HA -0.255 4.065 4.320 -0.000 0.000 0.212 273 K C 2.020 178.641 176.600 0.035 0.000 1.050 273 K CA 1.583 57.891 56.287 0.036 0.000 0.929 273 K CB -0.241 32.277 32.500 0.031 0.000 0.714 273 K HN 0.159 nan 8.250 nan 0.000 0.443 274 E N -0.138 120.076 120.200 0.024 0.000 2.463 274 E HA -0.155 4.194 4.350 -0.000 0.000 0.201 274 E C 0.536 177.149 176.600 0.021 0.000 1.045 274 E CA 0.559 56.971 56.400 0.020 0.000 0.872 274 E CB 0.246 29.952 29.700 0.011 0.000 0.797 274 E HN 0.119 nan 8.360 nan 0.000 0.538 275 R N -0.775 119.740 120.500 0.025 0.000 2.507 275 R HA 0.124 4.464 4.340 -0.000 0.000 0.298 275 R C 0.602 176.925 176.300 0.040 0.000 0.999 275 R CA 0.533 56.649 56.100 0.027 0.000 1.082 275 R CB 0.801 31.114 30.300 0.022 0.000 1.246 275 R HN 0.188 nan 8.270 nan 0.000 0.553 276 G N 1.008 109.837 108.800 0.050 0.000 2.203 276 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.231 276 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.231 276 G C -0.031 174.931 174.900 0.104 0.000 1.058 276 G CA 0.105 45.249 45.100 0.073 0.000 0.781 276 G HN 0.425 nan 8.290 nan 0.000 0.496 277 A N 0.111 122.982 122.820 0.085 0.000 2.260 277 A HA 0.715 5.035 4.320 -0.000 0.000 0.312 277 A C 0.730 178.378 177.584 0.106 0.000 1.321 277 A CA 0.182 52.263 52.037 0.072 0.000 0.928 277 A CB 0.212 19.230 19.000 0.030 0.000 1.158 277 A HN 1.506 nan 8.150 nan 0.000 0.542 278 Y N 1.885 122.214 120.300 0.049 0.000 2.365 278 Y HA 0.339 4.889 4.550 -0.000 0.000 0.293 278 Y C 0.311 176.250 175.900 0.066 0.000 1.119 278 Y CA 0.346 58.474 58.100 0.048 0.000 1.203 278 Y CB 0.264 38.749 38.460 0.041 0.000 1.026 278 Y HN 0.305 nan 8.280 nan 0.000 0.549 279 K N 1.675 121.895 120.400 -0.300 0.000 2.378 279 K HA 0.390 4.710 4.320 -0.000 0.000 0.252 279 K C -1.444 175.148 176.600 -0.014 0.000 0.931 279 K CA -0.698 55.517 56.287 -0.120 0.000 0.794 279 K CB 2.852 35.299 32.500 -0.088 0.000 1.181 279 K HN 0.053 nan 8.250 nan 0.000 0.425 280 I N 3.365 123.950 120.570 0.025 0.000 2.382 280 I HA 0.293 4.463 4.170 -0.000 0.000 0.286 280 I C -0.835 175.314 176.117 0.053 0.000 1.002 280 I CA -0.807 60.534 61.300 0.068 0.000 1.135 280 I CB 0.504 38.518 38.000 0.022 0.000 1.288 280 I HN 0.428 nan 8.210 nan 0.000 0.448 281 Y N 4.790 125.094 120.300 0.006 0.000 2.352 281 Y HA 0.467 5.017 4.550 -0.000 0.000 0.339 281 Y C 0.264 176.190 175.900 0.043 0.000 0.992 281 Y CA -0.960 57.160 58.100 0.033 0.000 1.100 281 Y CB 2.047 40.542 38.460 0.059 0.000 1.192 281 Y HN 0.213 nan 8.280 nan 0.000 0.458 282 V N 5.780 125.775 119.914 0.136 0.000 2.350 282 V HA 0.373 4.493 4.120 -0.000 0.000 0.276 282 V C -0.188 175.940 176.094 0.058 0.000 1.028 282 V CA -0.710 61.654 62.300 0.107 0.000 0.860 282 V CB 0.805 32.655 31.823 0.044 0.000 0.990 282 V HN 0.652 nan 8.190 nan 0.000 0.453 283 M N 4.430 124.074 119.600 0.072 0.000 2.336 283 M HA 0.858 5.338 4.480 -0.000 0.000 0.342 283 M C -0.134 176.160 176.300 -0.010 0.000 1.128 283 M CA -0.276 55.040 55.300 0.028 0.000 1.016 283 M CB 1.521 34.150 32.600 0.048 0.000 1.665 283 M HN 0.715 nan 8.290 nan 0.000 0.445 284 A N 1.897 124.693 122.820 -0.040 0.000 2.610 284 A HA 0.704 5.024 4.320 -0.000 0.000 0.291 284 A C 0.317 177.861 177.584 -0.067 0.000 1.086 284 A CA -0.496 51.520 52.037 -0.036 0.000 0.677 284 A CB 0.924 19.890 19.000 -0.057 0.000 1.278 284 A HN 0.744 nan 8.150 nan 0.000 0.414 285 T N 0.489 114.988 114.554 -0.093 0.000 2.781 285 T HA 0.110 4.460 4.350 -0.000 0.000 0.252 285 T C 0.312 174.797 174.700 -0.360 0.000 1.039 285 T CA 1.202 63.141 62.100 -0.267 0.000 1.147 285 T CB -0.277 68.330 68.868 -0.436 0.000 0.865 285 T HN 0.619 nan 8.240 nan 0.000 0.423 286 H N 1.083 120.139 119.070 -0.023 0.000 2.685 286 H HA 0.482 5.038 4.556 -0.000 0.000 0.286 286 H C 0.197 175.430 175.328 -0.158 0.000 1.102 286 H CA -0.503 55.480 56.048 -0.109 0.000 1.254 286 H CB 0.614 30.254 29.762 -0.204 0.000 1.397 286 H HN 0.287 nan 8.280 nan 0.000 0.473 287 G N 3.908 112.717 108.800 0.015 0.000 3.161 287 G HA2 0.281 4.241 3.960 -0.000 0.000 0.328 287 G HA3 0.281 4.241 3.960 -0.000 0.000 0.328 287 G C 1.234 176.141 174.900 0.012 0.000 1.037 287 G CA -0.438 44.657 45.100 -0.008 0.000 1.416 287 G HN 0.733 nan 8.290 nan 0.000 0.486 288 I N 0.527 121.029 120.570 -0.113 0.000 2.585 288 I HA 0.272 4.442 4.170 -0.000 0.000 0.254 288 I C 1.019 177.093 176.117 -0.072 0.000 1.129 288 I CA 0.061 61.292 61.300 -0.114 0.000 1.455 288 I CB -0.094 37.774 38.000 -0.219 0.000 1.111 288 I HN 0.226 nan 8.210 nan 0.000 0.433 289 L N 2.861 124.024 121.223 -0.101 0.000 3.677 289 L HA -0.196 4.144 4.340 -0.000 0.000 0.464 289 L C 0.500 177.332 176.870 -0.063 0.000 1.278 289 L CA 0.330 55.112 54.840 -0.096 0.000 0.806 289 L CB -2.109 39.884 42.059 -0.109 0.000 1.610 289 L HN 0.715 nan 8.230 nan 0.000 0.867 290 S N -0.304 115.362 115.700 -0.056 0.000 2.585 290 S HA 0.742 5.212 4.470 -0.000 0.000 0.273 290 S C 1.093 175.674 174.600 -0.031 0.000 1.339 290 S CA 0.249 58.425 58.200 -0.040 0.000 1.028 290 S CB 2.120 65.296 63.200 -0.040 0.000 0.906 290 S HN 1.930 nan 8.310 nan 0.000 0.528 291 A N 1.719 124.524 122.820 -0.024 0.000 5.553 291 A HA -0.186 4.134 4.320 -0.000 0.000 0.268 291 A C 0.912 178.484 177.584 -0.020 0.000 2.171 291 A CA 0.694 52.720 52.037 -0.018 0.000 0.714 291 A CB -1.996 16.995 19.000 -0.014 0.000 1.097 291 A HN 1.530 nan 8.150 nan 0.000 0.349 292 E N 1.369 121.559 120.200 -0.017 0.000 2.296 292 E HA 0.438 4.787 4.350 -0.000 0.000 0.196 292 E C 1.292 177.878 176.600 -0.023 0.000 1.143 292 E CA 1.035 57.424 56.400 -0.018 0.000 1.145 292 E CB -0.536 29.157 29.700 -0.012 0.000 1.215 292 E HN 1.424 nan 8.360 nan 0.000 0.447 293 A N 2.210 125.012 122.820 -0.031 0.000 1.902 293 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 293 A C -0.205 177.346 177.584 -0.054 0.000 1.181 293 A CA 0.969 52.981 52.037 -0.043 0.000 0.623 293 A CB -1.109 17.854 19.000 -0.061 0.000 0.818 293 A HN 0.326 nan 8.150 nan 0.000 0.443 294 P HA -0.114 nan 4.420 nan 0.000 0.219 294 P C 1.682 178.954 177.300 -0.047 0.000 1.150 294 P CA 1.107 64.170 63.100 -0.062 0.000 0.814 294 P CB -0.088 31.578 31.700 -0.056 0.000 0.787 295 R N 0.077 120.557 120.500 -0.035 0.000 2.062 295 R HA -0.063 4.276 4.340 -0.000 0.000 0.231 295 R C 2.214 178.499 176.300 -0.024 0.000 1.136 295 R CA 1.354 57.438 56.100 -0.026 0.000 0.948 295 R CB -1.031 29.258 30.300 -0.019 0.000 0.845 295 R HN 0.127 nan 8.270 nan 0.000 0.430 296 L N 0.607 121.817 121.223 -0.021 0.000 2.129 296 L HA -0.227 4.113 4.340 -0.000 0.000 0.212 296 L C 2.375 179.235 176.870 -0.018 0.000 1.087 296 L CA 1.232 56.064 54.840 -0.014 0.000 0.757 296 L CB -0.374 41.681 42.059 -0.006 0.000 0.896 296 L HN 0.298 nan 8.230 nan 0.000 0.434 297 I N -0.983 119.567 120.570 -0.034 0.000 2.252 297 I HA -0.205 3.964 4.170 -0.000 0.000 0.245 297 I C 2.625 178.717 176.117 -0.041 0.000 1.102 297 I CA 0.846 62.119 61.300 -0.044 0.000 1.385 297 I CB -0.319 37.636 38.000 -0.075 0.000 1.064 297 I HN 0.231 nan 8.210 nan 0.000 0.414 298 E N 1.045 121.222 120.200 -0.039 0.000 2.033 298 E HA -0.230 4.120 4.350 -0.000 0.000 0.199 298 E C 2.043 178.629 176.600 -0.023 0.000 1.011 298 E CA 1.397 57.778 56.400 -0.033 0.000 0.815 298 E CB -0.407 29.276 29.700 -0.029 0.000 0.755 298 E HN 0.455 nan 8.360 nan 0.000 0.451 299 E N 1.116 121.306 120.200 -0.018 0.000 2.209 299 E HA -0.084 4.266 4.350 -0.000 0.000 0.196 299 E C 1.352 177.948 176.600 -0.008 0.000 0.993 299 E CA 0.473 56.867 56.400 -0.011 0.000 0.819 299 E CB -0.467 29.229 29.700 -0.008 0.000 0.745 299 E HN 0.205 nan 8.360 nan 0.000 0.477 300 S N 0.492 116.186 115.700 -0.009 0.000 2.655 300 S HA 0.217 4.687 4.470 -0.000 0.000 0.265 300 S C 1.124 175.719 174.600 -0.009 0.000 1.240 300 S CA -0.104 58.094 58.200 -0.003 0.000 0.986 300 S CB 1.506 64.708 63.200 0.003 0.000 0.985 300 S HN 0.099 nan 8.310 nan 0.000 0.562 301 S N -0.309 115.389 115.700 -0.002 0.000 2.575 301 S HA 0.092 4.562 4.470 -0.000 0.000 0.215 301 S C 0.549 175.139 174.600 -0.017 0.000 0.966 301 S CA -0.074 58.123 58.200 -0.005 0.000 0.911 301 S CB -0.623 62.581 63.200 0.006 0.000 0.780 301 S HN 0.931 nan 8.310 nan 0.000 0.514 302 V N 2.576 122.478 119.914 -0.019 0.000 2.540 302 V HA 0.095 4.215 4.120 -0.000 0.000 0.297 302 V C 0.528 176.568 176.094 -0.089 0.000 1.024 302 V CA 0.443 62.719 62.300 -0.039 0.000 1.105 302 V CB 0.439 32.251 31.823 -0.020 0.000 0.938 302 V HN 0.315 nan 8.190 nan 0.000 0.482 303 D N 4.291 124.600 120.400 -0.151 0.000 2.162 303 D HA 0.089 4.729 4.640 -0.000 0.000 0.205 303 D C 0.605 176.747 176.300 -0.263 0.000 0.964 303 D CA 1.034 54.911 54.000 -0.205 0.000 0.847 303 D CB 0.526 41.165 40.800 -0.269 0.000 0.988 303 D HN 0.826 nan 8.370 nan 0.000 0.480 304 E N -0.167 119.817 120.200 -0.359 0.000 2.343 304 E HA 0.394 4.744 4.350 -0.000 0.000 0.278 304 E C -1.765 174.728 176.600 -0.179 0.000 0.910 304 E CA -0.507 55.719 56.400 -0.290 0.000 0.757 304 E CB 2.515 31.959 29.700 -0.427 0.000 1.218 304 E HN -0.320 nan 8.360 nan 0.000 0.435 305 V N 3.801 123.635 119.914 -0.133 0.000 2.409 305 V HA 0.420 4.540 4.120 -0.000 0.000 0.291 305 V C -0.638 175.368 176.094 -0.146 0.000 1.020 305 V CA -0.765 61.455 62.300 -0.135 0.000 0.848 305 V CB 1.590 33.300 31.823 -0.189 0.000 0.990 305 V HN 0.484 nan 8.190 nan 0.000 0.430 306 V N 6.037 125.875 119.914 -0.127 0.000 2.378 306 V HA 0.684 4.804 4.120 -0.000 0.000 0.288 306 V C -0.071 175.906 176.094 -0.195 0.000 1.016 306 V CA -0.517 61.658 62.300 -0.207 0.000 0.840 306 V CB 1.545 33.209 31.823 -0.265 0.000 0.994 306 V HN 0.746 nan 8.190 nan 0.000 0.431 307 V N 1.525 121.311 119.914 -0.213 0.000 3.155 307 V HA 0.906 5.026 4.120 -0.000 0.000 0.313 307 V C 0.127 176.170 176.094 -0.086 0.000 1.162 307 V CA -0.545 61.667 62.300 -0.147 0.000 1.048 307 V CB 2.028 33.757 31.823 -0.158 0.000 1.092 307 V HN 0.838 nan 8.190 nan 0.000 0.447 308 T N -0.491 114.033 114.554 -0.049 0.000 2.934 308 T HA 0.349 4.699 4.350 -0.000 0.000 0.283 308 T C 0.538 175.246 174.700 0.014 0.000 1.005 308 T CA -0.048 62.016 62.100 -0.059 0.000 1.041 308 T CB 1.038 69.819 68.868 -0.145 0.000 1.042 308 T HN 1.093 nan 8.240 nan 0.000 0.505 309 N N 0.468 119.130 118.700 -0.063 0.000 2.466 309 N HA -0.008 4.732 4.740 -0.000 0.000 0.211 309 N C 1.149 176.568 175.510 -0.151 0.000 1.256 309 N CA 0.168 53.126 53.050 -0.153 0.000 0.840 309 N CB -0.505 37.902 38.487 -0.133 0.000 1.079 309 N HN 0.695 nan 8.380 nan 0.000 0.466 310 T N -0.925 113.570 114.554 -0.098 0.000 2.746 310 T HA -0.088 4.261 4.350 -0.000 0.000 0.267 310 T C 0.639 175.352 174.700 0.021 0.000 1.039 310 T CA 1.292 63.387 62.100 -0.007 0.000 1.142 310 T CB -0.212 68.687 68.868 0.052 0.000 0.866 310 T HN 0.284 nan 8.240 nan 0.000 0.444 311 V N 0.282 120.160 119.914 -0.059 0.000 2.769 311 V HA 0.731 4.851 4.120 -0.000 0.000 0.312 311 V C -3.047 172.847 176.094 -0.332 0.000 1.061 311 V CA -2.736 59.506 62.300 -0.096 0.000 0.931 311 V CB 1.825 33.626 31.823 -0.036 0.000 1.010 311 V HN -0.017 nan 8.190 nan 0.000 0.433 312 P HA 0.356 nan 4.420 nan 0.000 0.268 312 P C -0.453 176.719 177.300 -0.214 0.000 1.204 312 P CA 0.189 63.129 63.100 -0.267 0.000 0.768 312 P CB 0.258 31.890 31.700 -0.112 0.000 0.842 313 H N 1.228 120.272 119.070 -0.042 0.000 2.927 313 H HA 0.057 4.613 4.556 -0.000 0.000 0.255 313 H C 1.349 176.652 175.328 -0.042 0.000 0.974 313 H CA 0.273 56.290 56.048 -0.051 0.000 1.199 313 H CB -0.068 29.658 29.762 -0.060 0.000 1.447 313 H HN 0.374 nan 8.280 nan 0.000 0.467 314 E N 1.234 121.488 120.200 0.089 0.000 2.136 314 E HA -0.131 4.219 4.350 -0.000 0.000 0.202 314 E C 2.288 178.909 176.600 0.035 0.000 1.019 314 E CA 0.878 57.313 56.400 0.058 0.000 0.819 314 E CB -0.584 29.128 29.700 0.019 0.000 0.739 314 E HN 0.207 nan 8.360 nan 0.000 0.458 315 V N 1.255 121.184 119.914 0.025 0.000 2.427 315 V HA -0.241 3.878 4.120 -0.000 0.000 0.248 315 V C 2.190 178.284 176.094 0.000 0.000 1.051 315 V CA 2.019 64.324 62.300 0.008 0.000 1.048 315 V CB -0.496 31.330 31.823 0.004 0.000 0.666 315 V HN 0.350 nan 8.190 nan 0.000 0.456 316 Q N 0.528 120.331 119.800 0.004 0.000 2.398 316 Q HA -0.064 4.276 4.340 -0.000 0.000 0.204 316 Q C 1.994 177.966 176.000 -0.047 0.000 0.932 316 Q CA 0.779 56.569 55.803 -0.022 0.000 0.916 316 Q CB -0.139 28.585 28.738 -0.024 0.000 1.024 316 Q HN 0.713 nan 8.270 nan 0.000 0.504 317 K N 0.149 120.527 120.400 -0.037 0.000 2.367 317 K HA 0.049 4.368 4.320 -0.000 0.000 0.194 317 K C 1.301 177.879 176.600 -0.036 0.000 1.027 317 K CA 0.034 56.284 56.287 -0.062 0.000 1.075 317 K CB 0.335 32.787 32.500 -0.080 0.000 0.845 317 K HN 0.004 nan 8.250 nan 0.000 0.529 318 L N 1.837 123.048 121.223 -0.020 0.000 2.095 318 L HA 0.037 4.377 4.340 -0.000 0.000 0.204 318 L C 2.311 179.168 176.870 -0.022 0.000 1.080 318 L CA 1.616 56.447 54.840 -0.016 0.000 0.759 318 L CB -0.773 41.281 42.059 -0.008 0.000 0.914 318 L HN 0.214 nan 8.230 nan 0.000 0.439 319 Q N -1.761 118.024 119.800 -0.025 0.000 2.077 319 Q HA -0.173 4.167 4.340 -0.000 0.000 0.206 319 Q C 0.719 176.698 176.000 -0.034 0.000 0.989 319 Q CA 1.616 57.403 55.803 -0.027 0.000 0.853 319 Q CB -0.058 28.662 28.738 -0.030 0.000 0.907 319 Q HN 0.461 nan 8.270 nan 0.000 0.418 320 C N 0.978 120.250 119.300 -0.046 0.000 2.455 320 C HA 0.414 4.874 4.460 -0.000 0.000 0.321 320 C C -1.947 173.006 174.990 -0.062 0.000 1.102 320 C CA -2.000 56.985 59.018 -0.056 0.000 1.413 320 C CB 1.032 28.730 27.740 -0.070 0.000 1.952 320 C HN 0.371 nan 8.230 nan 0.000 0.428 321 P HA -0.024 nan 4.420 nan 0.000 0.241 321 P C 1.148 178.417 177.300 -0.052 0.000 1.191 321 P CA 0.785 63.859 63.100 -0.043 0.000 0.771 321 P CB 0.160 31.843 31.700 -0.028 0.000 0.929 322 K N 0.272 120.633 120.400 -0.064 0.000 2.281 322 K HA -0.034 4.286 4.320 -0.000 0.000 0.203 322 K C 0.865 177.405 176.600 -0.099 0.000 1.046 322 K CA 0.658 56.897 56.287 -0.080 0.000 0.938 322 K CB -0.529 31.921 32.500 -0.085 0.000 0.737 322 K HN 0.179 nan 8.250 nan 0.000 0.458 323 I N 2.230 122.733 120.570 -0.113 0.000 2.308 323 I HA 0.055 4.225 4.170 -0.000 0.000 0.293 323 I C -0.171 175.863 176.117 -0.138 0.000 1.078 323 I CA -0.714 60.492 61.300 -0.157 0.000 1.292 323 I CB 0.895 38.767 38.000 -0.212 0.000 1.423 323 I HN -0.063 nan 8.210 nan 0.000 0.493 324 K N 4.849 125.174 120.400 -0.126 0.000 2.118 324 K HA 0.443 4.762 4.320 -0.000 0.000 0.267 324 K C -0.403 176.088 176.600 -0.182 0.000 0.991 324 K CA -0.289 55.934 56.287 -0.107 0.000 0.916 324 K CB 1.508 33.987 32.500 -0.036 0.000 1.041 324 K HN 0.451 nan 8.250 nan 0.000 0.455 325 T N 2.959 117.434 114.554 -0.132 0.000 2.848 325 T HA 0.511 4.861 4.350 -0.000 0.000 0.285 325 T C -1.284 173.362 174.700 -0.090 0.000 0.995 325 T CA -0.714 61.328 62.100 -0.097 0.000 0.970 325 T CB 0.576 69.473 68.868 0.048 0.000 0.976 325 T HN 0.434 nan 8.240 nan 0.000 0.441 326 V N 2.730 122.575 119.914 -0.115 0.000 2.427 326 V HA 0.610 4.730 4.120 -0.000 0.000 0.286 326 V C 0.058 176.108 176.094 -0.073 0.000 1.034 326 V CA -0.974 61.278 62.300 -0.080 0.000 0.893 326 V CB 1.300 33.074 31.823 -0.082 0.000 0.982 326 V HN 0.876 nan 8.190 nan 0.000 0.452 327 D N 2.856 123.229 120.400 -0.046 0.000 2.351 327 D HA 0.327 4.967 4.640 -0.000 0.000 0.251 327 D C 0.085 176.220 176.300 -0.276 0.000 1.137 327 D CA -0.019 53.920 54.000 -0.101 0.000 0.879 327 D CB 1.612 42.390 40.800 -0.037 0.000 1.181 327 D HN 0.595 nan 8.370 nan 0.000 0.448 328 I N 2.037 122.403 120.570 -0.340 0.000 4.327 328 I HA -0.012 4.158 4.170 -0.000 0.000 0.331 328 I C 1.777 177.657 176.117 -0.395 0.000 1.348 328 I CA 0.260 61.217 61.300 -0.572 0.000 1.152 328 I CB 0.047 37.789 38.000 -0.430 0.000 1.151 328 I HN 0.475 nan 8.210 nan 0.000 0.410 329 S N 0.206 115.767 115.700 -0.232 0.000 2.440 329 S HA -0.219 4.251 4.470 -0.000 0.000 0.240 329 S C 1.954 176.477 174.600 -0.129 0.000 1.014 329 S CA 1.367 59.475 58.200 -0.154 0.000 0.980 329 S CB -0.772 62.362 63.200 -0.110 0.000 0.775 329 S HN 0.541 nan 8.310 nan 0.000 0.499 330 L N 0.630 121.786 121.223 -0.112 0.000 2.044 330 L HA 0.117 4.456 4.340 -0.000 0.000 0.205 330 L C 2.484 179.350 176.870 -0.006 0.000 1.075 330 L CA 1.344 56.180 54.840 -0.006 0.000 0.747 330 L CB -0.313 41.838 42.059 0.154 0.000 0.903 330 L HN 0.332 nan 8.230 nan 0.000 0.435 331 I N -0.350 120.193 120.570 -0.045 0.000 2.264 331 I HA -0.356 3.813 4.170 -0.000 0.000 0.248 331 I C 2.246 178.323 176.117 -0.067 0.000 1.111 331 I CA 1.335 62.625 61.300 -0.017 0.000 1.382 331 I CB 0.133 38.096 38.000 -0.061 0.000 1.060 331 I HN 0.294 nan 8.210 nan 0.000 0.418 332 L N -0.488 120.669 121.223 -0.110 0.000 2.044 332 L HA -0.179 4.160 4.340 -0.000 0.000 0.205 332 L C 2.731 179.523 176.870 -0.131 0.000 1.075 332 L CA 1.353 56.127 54.840 -0.109 0.000 0.747 332 L CB -0.789 41.201 42.059 -0.114 0.000 0.903 332 L HN 0.306 nan 8.230 nan 0.000 0.435 333 S N 0.007 115.626 115.700 -0.135 0.000 2.380 333 S HA -0.281 4.189 4.470 -0.000 0.000 0.229 333 S C 1.944 176.453 174.600 -0.151 0.000 1.050 333 S CA 1.897 59.999 58.200 -0.162 0.000 1.100 333 S CB -0.214 62.917 63.200 -0.115 0.000 0.984 333 S HN 0.360 nan 8.310 nan 0.000 0.434 334 E N 1.334 121.484 120.200 -0.083 0.000 2.023 334 E HA -0.082 4.268 4.350 -0.000 0.000 0.196 334 E C 2.604 179.177 176.600 -0.045 0.000 1.003 334 E CA 1.358 57.728 56.400 -0.051 0.000 0.809 334 E CB -1.171 28.521 29.700 -0.012 0.000 0.755 334 E HN 0.643 nan 8.360 nan 0.000 0.449 335 A N 1.244 124.043 122.820 -0.036 0.000 1.917 335 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 335 A C 2.415 180.002 177.584 0.005 0.000 1.182 335 A CA 1.656 53.697 52.037 0.007 0.000 0.633 335 A CB -0.838 18.163 19.000 0.001 0.000 0.819 335 A HN 0.232 nan 8.150 nan 0.000 0.448 336 I N -1.300 119.192 120.570 -0.130 0.000 2.226 336 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 336 I C 2.734 178.697 176.117 -0.257 0.000 1.100 336 I CA 1.720 62.805 61.300 -0.358 0.000 1.374 336 I CB -0.295 37.301 38.000 -0.675 0.000 1.057 336 I HN 0.387 nan 8.210 nan 0.000 0.413 337 R N 0.661 121.063 120.500 -0.163 0.000 2.096 337 R HA -0.168 4.172 4.340 -0.000 0.000 0.235 337 R C 2.501 178.900 176.300 0.165 0.000 1.127 337 R CA 1.250 57.367 56.100 0.029 0.000 0.968 337 R CB 0.012 30.329 30.300 0.027 0.000 0.861 337 R HN 0.195 nan 8.270 nan 0.000 0.440 338 R N 0.927 121.491 120.500 0.108 0.000 2.061 338 R HA -0.122 4.218 4.340 -0.000 0.000 0.230 338 R C 2.437 178.844 176.300 0.179 0.000 1.140 338 R CA 1.812 57.985 56.100 0.122 0.000 0.940 338 R CB -1.065 29.293 30.300 0.095 0.000 0.839 338 R HN 0.493 nan 8.270 nan 0.000 0.429 339 I N -1.133 119.579 120.570 0.236 0.000 2.454 339 I HA -0.212 3.957 4.170 -0.000 0.000 0.254 339 I C 2.429 178.727 176.117 0.301 0.000 1.156 339 I CA 1.681 63.137 61.300 0.259 0.000 1.433 339 I CB -0.463 37.739 38.000 0.338 0.000 1.082 339 I HN 0.081 nan 8.210 nan 0.000 0.432 340 H N 2.399 121.679 119.070 0.350 0.000 2.256 340 H HA -0.122 4.434 4.556 -0.000 0.000 0.299 340 H C 1.889 177.335 175.328 0.197 0.000 1.071 340 H CA 2.416 58.685 56.048 0.369 0.000 1.280 340 H CB -0.215 29.852 29.762 0.509 0.000 1.370 340 H HN 0.284 nan 8.280 nan 0.000 0.490 341 N N 0.131 118.929 118.700 0.163 0.000 2.573 341 N HA -0.037 4.702 4.740 -0.000 0.000 0.187 341 N C 0.906 176.417 175.510 0.000 0.000 1.107 341 N CA 1.143 54.210 53.050 0.028 0.000 0.918 341 N CB 0.040 38.592 38.487 0.109 0.000 0.966 341 N HN 0.697 nan 8.380 nan 0.000 0.448 342 G N 0.971 109.790 108.800 0.032 0.000 2.137 342 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.237 342 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.237 342 G C 0.022 174.944 174.900 0.036 0.000 1.002 342 G CA -0.045 45.068 45.100 0.022 0.000 0.702 342 G HN 0.298 nan 8.290 nan 0.000 0.515 343 E N 0.127 120.361 120.200 0.056 0.000 2.405 343 E HA 0.447 4.797 4.350 -0.000 0.000 0.253 343 E C 0.493 177.133 176.600 0.065 0.000 1.257 343 E CA 0.062 56.490 56.400 0.047 0.000 0.960 343 E CB 0.722 30.440 29.700 0.030 0.000 1.077 343 E HN 0.300 nan 8.360 nan 0.000 0.512 344 S N -0.115 115.628 115.700 0.071 0.000 2.525 344 S HA 0.255 4.725 4.470 -0.000 0.000 0.278 344 S C 0.351 175.044 174.600 0.154 0.000 1.234 344 S CA -0.544 57.722 58.200 0.111 0.000 1.058 344 S CB 0.270 63.547 63.200 0.129 0.000 0.983 344 S HN 0.412 nan 8.310 nan 0.000 0.495 345 M N 4.551 124.270 119.600 0.198 0.000 2.738 345 M HA 0.226 4.706 4.480 -0.000 0.000 0.295 345 M C 1.459 177.994 176.300 0.391 0.000 1.266 345 M CA -0.313 55.158 55.300 0.284 0.000 0.985 345 M CB -0.114 32.687 32.600 0.336 0.000 1.365 345 M HN 0.843 nan 8.290 nan 0.000 0.492 346 A N -0.359 122.664 122.820 0.339 0.000 1.930 346 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 346 A C 1.549 179.303 177.584 0.284 0.000 1.175 346 A CA 1.446 53.650 52.037 0.279 0.000 0.627 346 A CB -0.502 18.605 19.000 0.179 0.000 0.815 346 A HN 0.510 nan 8.150 nan 0.000 0.443 347 Y N -0.062 120.309 120.300 0.119 0.000 2.224 347 Y HA -0.124 4.426 4.550 -0.000 0.000 0.289 347 Y C 2.042 177.982 175.900 0.066 0.000 1.146 347 Y CA 0.927 59.074 58.100 0.078 0.000 1.182 347 Y CB -0.197 38.297 38.460 0.057 0.000 0.983 347 Y HN 0.150 nan 8.280 nan 0.000 0.524 348 L N -2.267 119.102 121.223 0.244 0.000 2.418 348 L HA -0.059 4.281 4.340 -0.000 0.000 0.218 348 L C 1.336 178.126 176.870 -0.133 0.000 1.125 348 L CA 1.339 56.199 54.840 0.033 0.000 0.835 348 L CB -1.250 40.780 42.059 -0.048 0.000 0.953 348 L HN 0.205 nan 8.230 nan 0.000 0.454 349 F N 0.046 120.043 119.950 0.079 0.000 2.515 349 F HA 0.177 4.704 4.527 -0.000 0.000 0.267 349 F C 1.870 177.684 175.800 0.024 0.000 0.923 349 F CA -0.191 57.838 58.000 0.049 0.000 1.107 349 F CB -0.216 38.812 39.000 0.046 0.000 1.175 349 F HN -0.115 nan 8.300 nan 0.000 0.742 350 R N 0.000 120.638 120.500 0.230 0.000 2.786 350 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 350 R CA 0.000 56.156 56.100 0.093 0.000 0.921 350 R CB 0.000 30.333 30.300 0.055 0.000 0.687 350 R HN 0.000 nan 8.270 nan 0.000 0.535