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 2v5h_1_F DATA FIRST_RESID 6 DATA SEQUENCE IEAGAADRVR ILSEALPYLQ QFAGRTVVVK YGGAAMKQEE LKEAVMRDIV DATA SEQUENCE FLACVGMRPV VVHGGGPEIN AWLGRVGIEP QFHNGLRVTD ADTMEVVEMV DATA SEQUENCE LVGRVNKDIV SRINTTGGRA VGFCGTDGRL VLARPHDQEG IGFVGEVNSV DATA SEQUENCE NSEVIEPLLE RGYIPVISSV AADENGQSFN INADTVAGEI AAALNAEKLI DATA SEQUENCE LLTDTRGILE DPKRPESLIP RLNIPQSREL IAQGIVGGGM IPKVDCCIRS DATA SEQUENCE LAQGVRAAHI IDGRIPHALL LEIFTDAGIG TMIVGSG 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 6 I HA 0.000 nan 4.170 nan 0.000 0.288 6 I C 0.000 176.117 176.117 -0.001 0.000 1.063 6 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 6 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 7 E N 2.391 122.590 120.200 -0.001 0.000 2.534 7 E HA 0.868 4.960 4.350 -0.430 0.000 0.179 7 E C 0.175 176.775 176.600 -0.001 0.000 0.916 7 E CA 1.239 57.639 56.400 -0.001 0.000 1.354 7 E CB 0.063 29.763 29.700 -0.001 0.000 1.321 7 E HN 2.894 nan 8.360 nan 0.000 0.663 8 A N -0.456 122.363 122.820 -0.001 0.000 2.454 8 A HA 0.988 5.050 4.320 -0.430 0.000 0.302 8 A C 0.763 178.346 177.584 -0.002 0.000 1.079 8 A CA -0.174 51.862 52.037 -0.001 0.000 0.731 8 A CB 1.171 20.170 19.000 -0.001 0.000 1.299 8 A HN 1.831 nan 8.150 nan 0.000 0.413 9 G N -1.359 107.440 108.800 -0.002 0.000 2.690 9 G HA2 0.481 4.183 3.960 -0.430 0.000 0.686 9 G HA3 0.481 4.183 3.960 -0.430 0.000 0.686 9 G C 0.110 175.008 174.900 -0.003 0.000 1.277 9 G CA 0.310 45.409 45.100 -0.002 0.000 0.799 9 G HN 2.283 nan 8.290 nan 0.000 0.613 10 A N 0.658 123.476 122.820 -0.003 0.000 1.748 10 A HA 0.970 5.032 4.320 -0.430 0.000 0.171 10 A C 1.532 179.113 177.584 -0.005 0.000 1.736 10 A CA 1.420 53.455 52.037 -0.004 0.000 1.179 10 A CB -0.496 18.502 19.000 -0.003 0.000 0.961 10 A HN 2.797 nan 8.150 nan 0.000 0.653 11 A N 0.888 123.705 122.820 -0.006 0.000 2.548 11 A HA 0.412 4.474 4.320 -0.430 0.000 0.247 11 A C -0.684 176.896 177.584 -0.007 0.000 1.067 11 A CA 0.649 52.681 52.037 -0.008 0.000 0.757 11 A CB -0.376 18.619 19.000 -0.008 0.000 0.996 11 A HN 0.335 nan 8.150 nan 0.000 0.504 12 D N 1.513 121.908 120.400 -0.008 0.000 3.123 12 D HA 0.197 4.579 4.640 -0.430 0.000 0.305 12 D C 1.343 177.636 176.300 -0.012 0.000 1.373 12 D CA -0.220 53.775 54.000 -0.008 0.000 0.889 12 D CB 0.249 41.045 40.800 -0.006 0.000 1.070 12 D HN 0.562 nan 8.370 nan 0.000 0.494 13 R N -0.269 120.222 120.500 -0.015 0.000 2.316 13 R HA -0.155 3.927 4.340 -0.430 0.000 0.257 13 R C 1.472 177.763 176.300 -0.016 0.000 1.198 13 R CA 0.719 56.807 56.100 -0.020 0.000 1.026 13 R CB -0.454 29.835 30.300 -0.019 0.000 0.872 13 R HN 0.242 nan 8.270 nan 0.000 0.482 14 V N 1.105 121.013 119.914 -0.009 0.000 2.346 14 V HA -0.182 3.679 4.120 -0.430 0.000 0.244 14 V C 2.693 178.786 176.094 -0.002 0.000 1.037 14 V CA 1.595 63.892 62.300 -0.005 0.000 1.029 14 V CB -0.457 31.364 31.823 -0.003 0.000 0.663 14 V HN 0.314 nan 8.190 nan 0.000 0.454 15 R N -0.170 120.328 120.500 -0.002 0.000 2.083 15 R HA -0.194 3.888 4.340 -0.430 0.000 0.237 15 R C 2.164 178.467 176.300 0.004 0.000 1.137 15 R CA 2.194 58.296 56.100 0.003 0.000 0.951 15 R CB -0.418 29.884 30.300 0.002 0.000 0.851 15 R HN 0.431 nan 8.270 nan 0.000 0.434 16 I N 0.821 121.387 120.570 -0.006 0.000 2.179 16 I HA -0.281 3.630 4.170 -0.430 0.000 0.242 16 I C 2.208 178.316 176.117 -0.014 0.000 1.088 16 I CA 0.840 62.131 61.300 -0.015 0.000 1.357 16 I CB -0.392 37.587 38.000 -0.036 0.000 1.051 16 I HN 0.203 nan 8.210 nan 0.000 0.409 17 L N -0.079 121.135 121.223 -0.016 0.000 1.990 17 L HA -0.285 3.797 4.340 -0.430 0.000 0.213 17 L C 2.708 179.585 176.870 0.012 0.000 1.072 17 L CA 2.081 56.916 54.840 -0.008 0.000 0.755 17 L CB -1.097 40.960 42.059 -0.004 0.000 0.889 17 L HN 0.295 nan 8.230 nan 0.000 0.432 18 S N -1.300 114.409 115.700 0.016 0.000 2.399 18 S HA -0.178 4.034 4.470 -0.430 0.000 0.231 18 S C 1.823 176.451 174.600 0.047 0.000 1.022 18 S CA 1.233 59.449 58.200 0.026 0.000 0.983 18 S CB -0.189 63.022 63.200 0.019 0.000 0.803 18 S HN 0.552 nan 8.310 nan 0.000 0.480 19 E N 0.240 120.473 120.200 0.053 0.000 2.347 19 E HA 0.054 4.146 4.350 -0.430 0.000 0.196 19 E C 1.916 178.618 176.600 0.170 0.000 1.008 19 E CA 0.621 57.077 56.400 0.093 0.000 0.852 19 E CB -0.118 29.628 29.700 0.078 0.000 0.783 19 E HN 0.607 nan 8.360 nan 0.000 0.505 20 A N 0.913 123.813 122.820 0.133 0.000 2.206 20 A HA -0.034 4.028 4.320 -0.430 0.000 0.211 20 A C 1.947 179.705 177.584 0.290 0.000 1.158 20 A CA 0.145 52.310 52.037 0.213 0.000 0.761 20 A CB -0.299 18.712 19.000 0.019 0.000 0.801 20 A HN 0.226 nan 8.150 nan 0.000 0.473 21 L N 0.104 121.428 121.223 0.168 0.000 1.971 21 L HA -0.160 3.922 4.340 -0.430 0.000 0.215 21 L C -0.546 176.384 176.870 0.100 0.000 1.072 21 L CA 2.365 57.274 54.840 0.114 0.000 0.758 21 L CB -1.210 40.884 42.059 0.058 0.000 0.889 21 L HN 0.236 nan 8.230 nan 0.000 0.433 22 P HA -0.194 nan 4.420 nan 0.000 0.216 22 P C 0.975 178.156 177.300 -0.197 0.000 1.150 22 P CA 1.634 64.649 63.100 -0.142 0.000 0.843 22 P CB -0.092 31.437 31.700 -0.285 0.000 0.787 23 Y N -1.107 119.253 120.300 0.100 0.000 2.184 23 Y HA -0.077 4.210 4.550 -0.438 0.000 0.290 23 Y C 2.374 178.416 175.900 0.238 0.000 1.129 23 Y CA 0.776 58.972 58.100 0.159 0.000 1.144 23 Y CB -1.416 37.297 38.460 0.422 0.000 0.995 23 Y HN -0.179 nan 8.280 nan 0.000 0.513 24 L N -0.160 121.363 121.223 0.499 0.000 2.012 24 L HA -0.310 3.772 4.340 -0.430 0.000 0.210 24 L C 2.447 179.428 176.870 0.185 0.000 1.073 24 L CA 1.633 56.711 54.840 0.396 0.000 0.748 24 L CB -0.720 41.496 42.059 0.261 0.000 0.891 24 L HN 0.288 nan 8.230 nan 0.000 0.431 25 Q N -0.623 119.224 119.800 0.077 0.000 2.084 25 Q HA -0.292 3.790 4.340 -0.430 0.000 0.202 25 Q C 2.293 178.242 176.000 -0.084 0.000 0.978 25 Q CA 1.693 57.493 55.803 -0.005 0.000 0.844 25 Q CB -0.151 28.566 28.738 -0.036 0.000 0.898 25 Q HN 0.498 nan 8.270 nan 0.000 0.426 26 Q N -0.242 119.425 119.800 -0.222 0.000 2.124 26 Q HA -0.134 3.948 4.340 -0.430 0.000 0.202 26 Q C 0.546 176.214 176.000 -0.554 0.000 0.977 26 Q CA 1.199 56.700 55.803 -0.503 0.000 0.850 26 Q CB 0.179 28.395 28.738 -0.870 0.000 0.901 26 Q HN 0.376 nan 8.270 nan 0.000 0.429 27 F N -0.094 119.891 119.950 0.059 0.000 2.708 27 F HA 0.427 4.755 4.527 -0.333 0.000 0.300 27 F C 0.372 176.209 175.800 0.061 0.000 1.118 27 F CA -0.696 57.332 58.000 0.046 0.000 1.307 27 F CB 0.435 39.446 39.000 0.017 0.000 0.986 27 F HN -0.045 nan 8.300 nan 0.000 0.522 28 A N 0.756 123.672 122.820 0.160 0.000 2.573 28 A HA 0.318 4.380 4.320 -0.430 0.000 0.250 28 A C 1.613 179.263 177.584 0.110 0.000 1.049 28 A CA 1.040 53.149 52.037 0.120 0.000 0.767 28 A CB -0.809 18.231 19.000 0.066 0.000 0.965 28 A HN 1.046 nan 8.150 nan 0.000 0.514 29 G N 2.165 111.025 108.800 0.100 0.000 2.189 29 G HA2 -0.259 3.443 3.960 -0.430 0.000 0.267 29 G HA3 -0.259 3.443 3.960 -0.430 0.000 0.267 29 G C 0.509 175.460 174.900 0.084 0.000 0.975 29 G CA 0.586 45.732 45.100 0.077 0.000 0.644 29 G HN 0.852 nan 8.290 nan 0.000 0.537 30 R N 0.463 121.034 120.500 0.118 0.000 2.560 30 R HA 0.521 4.603 4.340 -0.430 0.000 0.270 30 R C 0.105 176.445 176.300 0.068 0.000 1.074 30 R CA -0.002 56.164 56.100 0.110 0.000 1.140 30 R CB 0.299 30.708 30.300 0.183 0.000 1.073 30 R HN 0.167 nan 8.270 nan 0.000 0.527 31 T N 1.287 115.867 114.554 0.044 0.000 2.799 31 T HA 0.390 4.482 4.350 -0.430 0.000 0.286 31 T C -0.307 174.392 174.700 -0.002 0.000 0.973 31 T CA -0.455 61.661 62.100 0.026 0.000 1.035 31 T CB 1.251 70.135 68.868 0.027 0.000 0.932 31 T HN 0.139 nan 8.240 nan 0.000 0.469 32 V N 4.181 124.091 119.914 -0.007 0.000 2.443 32 V HA 0.378 4.240 4.120 -0.430 0.000 0.293 32 V C -0.320 175.774 176.094 0.000 0.000 1.021 32 V CA -0.816 61.465 62.300 -0.032 0.000 0.848 32 V CB 1.855 33.636 31.823 -0.070 0.000 0.998 32 V HN 0.693 nan 8.190 nan 0.000 0.424 33 V N 5.970 125.889 119.914 0.008 0.000 2.350 33 V HA 0.431 4.293 4.120 -0.430 0.000 0.276 33 V C -0.075 176.042 176.094 0.038 0.000 1.028 33 V CA -0.490 61.828 62.300 0.029 0.000 0.860 33 V CB 1.757 33.598 31.823 0.030 0.000 0.990 33 V HN 0.605 nan 8.190 nan 0.000 0.453 34 V N 5.439 125.385 119.914 0.054 0.000 2.370 34 V HA 0.413 4.275 4.120 -0.430 0.000 0.283 34 V C 0.284 176.446 176.094 0.113 0.000 1.023 34 V CA -0.915 61.428 62.300 0.071 0.000 0.857 34 V CB 1.785 33.646 31.823 0.064 0.000 0.985 34 V HN 0.687 nan 8.190 nan 0.000 0.443 35 K N 4.748 125.215 120.400 0.113 0.000 2.284 35 K HA 0.188 4.249 4.320 -0.430 0.000 0.287 35 K C -1.237 175.474 176.600 0.185 0.000 1.081 35 K CA -0.401 55.968 56.287 0.137 0.000 0.910 35 K CB 0.520 33.075 32.500 0.092 0.000 1.088 35 K HN 0.655 nan 8.250 nan 0.000 0.478 36 Y N 3.344 123.694 120.300 0.084 0.000 2.367 36 Y HA 0.524 4.814 4.550 -0.432 0.000 0.342 36 Y C -0.033 175.918 175.900 0.085 0.000 0.979 36 Y CA -0.065 58.079 58.100 0.072 0.000 1.161 36 Y CB 0.835 39.338 38.460 0.071 0.000 1.155 36 Y HN 0.710 nan 8.280 nan 0.000 0.503 37 G N 2.268 110.904 108.800 -0.273 0.000 2.554 37 G HA2 0.513 4.215 3.960 -0.430 0.000 0.306 37 G HA3 0.513 4.215 3.960 -0.430 0.000 0.306 37 G C -0.132 174.639 174.900 -0.214 0.000 1.320 37 G CA -0.115 44.803 45.100 -0.302 0.000 0.800 37 G HN 1.431 nan 8.290 nan 0.000 0.481 38 G N -0.432 108.282 108.800 -0.144 0.000 2.566 38 G HA2 0.158 3.860 3.960 -0.430 0.000 0.280 38 G HA3 0.158 3.860 3.960 -0.430 0.000 0.280 38 G C 1.607 176.448 174.900 -0.098 0.000 1.225 38 G CA 2.153 47.198 45.100 -0.093 0.000 0.966 38 G HN 2.170 nan 8.290 nan 0.000 0.560 39 A N -0.569 122.215 122.820 -0.060 0.000 1.933 39 A HA 0.294 4.355 4.320 -0.430 0.000 0.218 39 A C 3.035 180.597 177.584 -0.037 0.000 1.175 39 A CA 3.459 55.471 52.037 -0.042 0.000 0.628 39 A CB -1.051 17.935 19.000 -0.025 0.000 0.814 39 A HN 2.356 nan 8.150 nan 0.000 0.444 40 A N -0.898 121.903 122.820 -0.032 0.000 2.032 40 A HA -0.152 3.910 4.320 -0.430 0.000 0.221 40 A C 2.180 179.789 177.584 0.042 0.000 1.165 40 A CA 1.959 54.016 52.037 0.033 0.000 0.645 40 A CB -0.441 18.618 19.000 0.099 0.000 0.807 40 A HN 0.664 nan 8.150 nan 0.000 0.453 41 M N -1.893 117.597 119.600 -0.183 0.000 2.534 41 M HA 0.109 4.331 4.480 -0.430 0.000 0.263 41 M C 1.965 178.225 176.300 -0.067 0.000 1.152 41 M CA 1.280 56.417 55.300 -0.272 0.000 1.145 41 M CB 0.039 32.254 32.600 -0.640 0.000 1.333 41 M HN 0.361 nan 8.290 nan 0.000 0.477 42 K N 0.589 120.953 120.400 -0.059 0.000 2.005 42 K HA -0.030 4.032 4.320 -0.430 0.000 0.206 42 K C 0.113 176.712 176.600 -0.002 0.000 1.044 42 K CA 0.843 57.115 56.287 -0.024 0.000 0.942 42 K CB 0.044 32.526 32.500 -0.029 0.000 0.727 42 K HN 0.366 nan 8.250 nan 0.000 0.439 43 Q N 1.146 120.945 119.800 -0.002 0.000 2.313 43 Q HA -0.050 4.032 4.340 -0.430 0.000 0.266 43 Q C 0.403 176.412 176.000 0.014 0.000 0.989 43 Q CA -0.231 55.574 55.803 0.003 0.000 0.890 43 Q CB 1.652 30.388 28.738 -0.003 0.000 1.200 43 Q HN 0.205 nan 8.270 nan 0.000 0.396 44 E N 3.077 123.284 120.200 0.011 0.000 2.070 44 E HA -0.279 3.813 4.350 -0.430 0.000 0.197 44 E C 0.864 177.465 176.600 0.003 0.000 1.004 44 E CA 2.279 58.687 56.400 0.013 0.000 0.805 44 E CB 0.257 29.962 29.700 0.009 0.000 0.744 44 E HN 0.679 nan 8.360 nan 0.000 0.451 45 E N 0.480 120.675 120.200 -0.007 0.000 2.051 45 E HA -0.144 3.948 4.350 -0.430 0.000 0.192 45 E C 2.311 178.880 176.600 -0.052 0.000 0.991 45 E CA 1.470 57.855 56.400 -0.025 0.000 0.799 45 E CB -0.496 29.191 29.700 -0.021 0.000 0.748 45 E HN 0.314 nan 8.360 nan 0.000 0.449 46 L N 0.790 121.993 121.223 -0.034 0.000 2.027 46 L HA -0.127 3.955 4.340 -0.430 0.000 0.206 46 L C 2.644 179.510 176.870 -0.008 0.000 1.074 46 L CA 1.410 56.227 54.840 -0.039 0.000 0.745 46 L CB -0.547 41.510 42.059 -0.002 0.000 0.898 46 L HN 0.106 nan 8.230 nan 0.000 0.433 47 K N 0.276 120.705 120.400 0.047 0.000 2.032 47 K HA -0.246 3.816 4.320 -0.430 0.000 0.209 47 K C 2.155 178.757 176.600 0.003 0.000 1.048 47 K CA 1.538 57.885 56.287 0.100 0.000 0.927 47 K CB -0.035 32.537 32.500 0.121 0.000 0.712 47 K HN 0.178 nan 8.250 nan 0.000 0.441 48 E N 0.177 120.364 120.200 -0.022 0.000 2.077 48 E HA -0.164 3.928 4.350 -0.430 0.000 0.193 48 E C 1.835 178.389 176.600 -0.077 0.000 0.989 48 E CA 1.202 57.579 56.400 -0.039 0.000 0.800 48 E CB -0.092 29.592 29.700 -0.026 0.000 0.746 48 E HN 0.455 nan 8.360 nan 0.000 0.452 49 A N 0.511 123.232 122.820 -0.165 0.000 1.930 49 A HA -0.115 3.947 4.320 -0.430 0.000 0.217 49 A C 2.533 180.013 177.584 -0.172 0.000 1.175 49 A CA 1.268 53.098 52.037 -0.345 0.000 0.627 49 A CB -0.564 17.956 19.000 -0.801 0.000 0.815 49 A HN 0.160 nan 8.150 nan 0.000 0.443 50 V N 0.012 119.859 119.914 -0.111 0.000 2.343 50 V HA -0.283 3.579 4.120 -0.430 0.000 0.247 50 V C 2.674 178.711 176.094 -0.095 0.000 1.051 50 V CA 2.038 64.291 62.300 -0.078 0.000 1.036 50 V CB -0.649 31.129 31.823 -0.076 0.000 0.654 50 V HN 0.498 nan 8.190 nan 0.000 0.451 51 M N -0.544 118.990 119.600 -0.111 0.000 2.132 51 M HA -0.098 4.124 4.480 -0.430 0.000 0.263 51 M C 2.249 178.545 176.300 -0.007 0.000 1.065 51 M CA 1.541 56.789 55.300 -0.087 0.000 1.122 51 M CB -1.369 31.181 32.600 -0.082 0.000 1.365 51 M HN 0.267 nan 8.290 nan 0.000 0.411 52 R N 0.301 120.815 120.500 0.023 0.000 2.096 52 R HA -0.156 3.926 4.340 -0.430 0.000 0.235 52 R C 1.735 178.127 176.300 0.153 0.000 1.127 52 R CA 1.374 57.530 56.100 0.094 0.000 0.968 52 R CB -0.337 30.038 30.300 0.124 0.000 0.861 52 R HN 0.398 nan 8.270 nan 0.000 0.440 53 D N 0.484 120.964 120.400 0.134 0.000 2.117 53 D HA -0.104 4.277 4.640 -0.430 0.000 0.198 53 D C 1.904 178.319 176.300 0.193 0.000 0.982 53 D CA 0.828 54.930 54.000 0.169 0.000 0.828 53 D CB -0.079 40.800 40.800 0.131 0.000 0.967 53 D HN 0.069 nan 8.370 nan 0.000 0.464 54 I N 0.837 121.469 120.570 0.103 0.000 2.179 54 I HA -0.182 3.730 4.170 -0.430 0.000 0.242 54 I C 2.469 178.650 176.117 0.107 0.000 1.088 54 I CA 0.705 62.054 61.300 0.083 0.000 1.357 54 I CB -0.926 37.080 38.000 0.010 0.000 1.051 54 I HN -0.079 nan 8.210 nan 0.000 0.409 55 V N 0.669 120.643 119.914 0.099 0.000 2.343 55 V HA -0.304 3.558 4.120 -0.430 0.000 0.247 55 V C 2.375 178.535 176.094 0.110 0.000 1.051 55 V CA 1.708 64.057 62.300 0.081 0.000 1.036 55 V CB -0.805 31.055 31.823 0.061 0.000 0.654 55 V HN 0.275 nan 8.190 nan 0.000 0.451 56 F N 0.475 120.448 119.950 0.038 0.000 2.069 56 F HA -0.231 4.020 4.527 -0.460 0.000 0.298 56 F C 2.141 177.986 175.800 0.076 0.000 1.113 56 F CA 1.872 59.897 58.000 0.042 0.000 1.214 56 F CB -0.247 38.780 39.000 0.045 0.000 0.978 56 F HN 0.020 nan 8.300 nan 0.000 0.474 57 L N 0.032 121.478 121.223 0.372 0.000 2.013 57 L HA -0.299 3.783 4.340 -0.430 0.000 0.212 57 L C 2.801 179.728 176.870 0.095 0.000 1.073 57 L CA 1.409 56.416 54.840 0.278 0.000 0.753 57 L CB -1.395 40.806 42.059 0.237 0.000 0.890 57 L HN 0.315 nan 8.230 nan 0.000 0.432 58 A N -0.948 121.903 122.820 0.053 0.000 1.873 58 A HA -0.266 3.796 4.320 -0.430 0.000 0.215 58 A C 2.479 180.035 177.584 -0.046 0.000 1.186 58 A CA 1.686 53.729 52.037 0.011 0.000 0.616 58 A CB -1.298 17.707 19.000 0.009 0.000 0.823 58 A HN 0.600 nan 8.150 nan 0.000 0.442 59 C N -1.110 118.132 119.300 -0.098 0.000 2.422 59 C HA 0.006 4.208 4.460 -0.430 0.000 0.279 59 C C 2.301 177.171 174.990 -0.200 0.000 1.305 59 C CA 1.345 60.270 59.018 -0.154 0.000 1.757 59 C CB -1.144 26.480 27.740 -0.193 0.000 1.962 59 C HN 0.344 nan 8.230 nan 0.000 0.499 60 V N 0.711 120.473 119.914 -0.253 0.000 3.633 60 V HA 0.302 4.164 4.120 -0.430 0.000 0.283 60 V C 1.734 177.802 176.094 -0.045 0.000 1.305 60 V CA 1.392 63.560 62.300 -0.220 0.000 1.153 60 V CB -0.338 31.258 31.823 -0.378 0.000 0.950 60 V HN 0.854 nan 8.190 nan 0.000 0.432 61 G N -0.265 108.521 108.800 -0.023 0.000 2.195 61 G HA2 -0.236 3.466 3.960 -0.430 0.000 0.224 61 G HA3 -0.236 3.466 3.960 -0.430 0.000 0.224 61 G C 0.216 175.148 174.900 0.054 0.000 0.990 61 G CA 0.228 45.337 45.100 0.017 0.000 0.639 61 G HN 0.415 nan 8.290 nan 0.000 0.514 62 M N -0.350 119.299 119.600 0.081 0.000 2.219 62 M HA 0.564 4.786 4.480 -0.430 0.000 0.280 62 M C 0.806 177.146 176.300 0.066 0.000 1.189 62 M CA -0.122 55.234 55.300 0.095 0.000 1.010 62 M CB 0.707 33.384 32.600 0.129 0.000 1.422 62 M HN 0.052 nan 8.290 nan 0.000 0.504 63 R N 1.273 121.810 120.500 0.060 0.000 2.477 63 R HA 0.358 4.440 4.340 -0.430 0.000 0.285 63 R C -2.595 173.735 176.300 0.049 0.000 1.415 63 R CA -1.584 54.548 56.100 0.053 0.000 1.446 63 R CB 0.248 30.577 30.300 0.050 0.000 1.110 63 R HN 0.316 nan 8.270 nan 0.000 0.590 64 P HA 0.103 nan 4.420 nan 0.000 0.275 64 P C -0.388 176.947 177.300 0.058 0.000 1.227 64 P CA -0.214 62.916 63.100 0.050 0.000 0.781 64 P CB 1.596 33.330 31.700 0.058 0.000 0.906 65 V N 4.098 124.045 119.914 0.055 0.000 2.487 65 V HA 0.234 4.096 4.120 -0.430 0.000 0.298 65 V C 0.249 176.389 176.094 0.077 0.000 1.028 65 V CA -0.800 61.542 62.300 0.069 0.000 0.860 65 V CB 2.255 34.112 31.823 0.057 0.000 0.991 65 V HN 0.263 nan 8.190 nan 0.000 0.427 66 V N 5.766 125.739 119.914 0.097 0.000 2.394 66 V HA 0.524 4.386 4.120 -0.430 0.000 0.282 66 V C -0.133 176.065 176.094 0.173 0.000 1.031 66 V CA -0.388 61.983 62.300 0.119 0.000 0.881 66 V CB 1.806 33.677 31.823 0.081 0.000 0.982 66 V HN 0.615 nan 8.190 nan 0.000 0.451 67 V N 5.254 125.277 119.914 0.183 0.000 2.680 67 V HA 0.683 4.545 4.120 -0.430 0.000 0.309 67 V C -0.611 175.632 176.094 0.250 0.000 1.052 67 V CA -0.604 61.795 62.300 0.166 0.000 0.908 67 V CB 1.901 33.779 31.823 0.091 0.000 1.001 67 V HN 1.190 nan 8.190 nan 0.000 0.431 68 H N 1.365 120.517 119.070 0.136 0.000 3.037 68 H HA 0.874 5.171 4.556 -0.433 0.000 0.355 68 H C -0.123 175.259 175.328 0.090 0.000 1.263 68 H CA -0.075 56.055 56.048 0.136 0.000 1.129 68 H CB 1.809 31.701 29.762 0.217 0.000 1.861 68 H HN 0.716 nan 8.280 nan 0.000 0.546 69 G N -0.707 108.176 108.800 0.138 0.000 3.414 69 G HA2 0.539 4.241 3.960 -0.430 0.000 0.189 69 G HA3 0.539 4.241 3.960 -0.430 0.000 0.189 69 G C 0.083 175.111 174.900 0.213 0.000 1.329 69 G CA -0.986 44.173 45.100 0.099 0.000 0.851 69 G HN 1.575 nan 8.290 nan 0.000 0.671 70 G N -1.208 107.667 108.800 0.125 0.000 3.246 70 G HA2 0.440 4.142 3.960 -0.430 0.000 0.234 70 G HA3 0.440 4.142 3.960 -0.430 0.000 0.234 70 G C 0.840 175.804 174.900 0.107 0.000 3.750 70 G CA 0.487 45.651 45.100 0.106 0.000 0.588 70 G HN 1.262 nan 8.290 nan 0.000 0.345 71 G N 1.436 110.299 108.800 0.104 0.000 2.553 71 G HA2 -0.130 3.572 3.960 -0.430 0.000 0.218 71 G HA3 -0.130 3.572 3.960 -0.430 0.000 0.218 71 G C 0.144 175.128 174.900 0.140 0.000 1.195 71 G CA 1.937 47.127 45.100 0.149 0.000 0.779 71 G HN 0.499 nan 8.290 nan 0.000 0.577 72 P HA -0.069 nan 4.420 nan 0.000 0.215 72 P C 1.848 179.200 177.300 0.088 0.000 1.153 72 P CA 1.187 64.328 63.100 0.070 0.000 0.853 72 P CB 0.049 31.766 31.700 0.028 0.000 0.788 73 E N -0.524 119.741 120.200 0.107 0.000 2.077 73 E HA -0.149 3.943 4.350 -0.430 0.000 0.193 73 E C 2.070 178.819 176.600 0.249 0.000 0.989 73 E CA 0.999 57.499 56.400 0.167 0.000 0.800 73 E CB -0.736 29.068 29.700 0.174 0.000 0.746 73 E HN 0.276 nan 8.360 nan 0.000 0.452 74 I N 1.642 122.334 120.570 0.203 0.000 2.127 74 I HA -0.335 3.577 4.170 -0.430 0.000 0.241 74 I C 2.050 178.278 176.117 0.186 0.000 1.075 74 I CA 1.077 62.497 61.300 0.200 0.000 1.334 74 I CB -0.467 37.615 38.000 0.137 0.000 1.040 74 I HN 0.048 nan 8.210 nan 0.000 0.405 75 N N 1.223 120.012 118.700 0.148 0.000 2.060 75 N HA -0.225 4.257 4.740 -0.430 0.000 0.195 75 N C 1.877 177.428 175.510 0.068 0.000 1.028 75 N CA 1.884 55.003 53.050 0.115 0.000 0.861 75 N CB -0.598 37.961 38.487 0.120 0.000 1.029 75 N HN 0.439 nan 8.380 nan 0.000 0.428 76 A N 0.105 122.945 122.820 0.034 0.000 1.883 76 A HA -0.152 3.910 4.320 -0.430 0.000 0.217 76 A C 2.182 179.663 177.584 -0.171 0.000 1.186 76 A CA 1.459 53.435 52.037 -0.103 0.000 0.624 76 A CB -1.131 17.760 19.000 -0.181 0.000 0.822 76 A HN 0.444 nan 8.150 nan 0.000 0.444 77 W N -0.147 121.164 121.300 0.017 0.000 2.409 77 W HA 0.019 4.420 4.660 -0.432 0.000 0.299 77 W C 2.115 178.637 176.519 0.006 0.000 1.203 77 W CA 0.839 58.191 57.345 0.011 0.000 1.298 77 W CB -0.444 29.022 29.460 0.010 0.000 1.127 77 W HN 0.205 nan 8.180 nan 0.000 0.528 78 L N -0.027 121.322 121.223 0.211 0.000 2.051 78 L HA -0.223 3.859 4.340 -0.430 0.000 0.214 78 L C 2.644 179.556 176.870 0.070 0.000 1.076 78 L CA 1.633 56.543 54.840 0.116 0.000 0.758 78 L CB -1.525 40.581 42.059 0.077 0.000 0.890 78 L HN 0.179 nan 8.230 nan 0.000 0.433 79 G N -0.425 108.396 108.800 0.036 0.000 2.442 79 G HA2 -0.238 3.464 3.960 -0.430 0.000 0.219 79 G HA3 -0.238 3.464 3.960 -0.430 0.000 0.219 79 G C 1.682 176.574 174.900 -0.014 0.000 1.141 79 G CA 0.376 45.475 45.100 -0.002 0.000 0.763 79 G HN 0.315 nan 8.290 nan 0.000 0.554 80 R N -0.356 120.126 120.500 -0.029 0.000 2.280 80 R HA 0.058 4.140 4.340 -0.430 0.000 0.207 80 R C 1.235 177.565 176.300 0.050 0.000 1.043 80 R CA 0.589 56.669 56.100 -0.033 0.000 1.006 80 R CB 0.104 30.324 30.300 -0.134 0.000 0.885 80 R HN 0.391 nan 8.270 nan 0.000 0.467 81 V N -1.096 118.863 119.914 0.076 0.000 3.380 81 V HA 0.261 4.123 4.120 -0.430 0.000 0.307 81 V C 1.004 177.125 176.094 0.045 0.000 1.434 81 V CA 0.459 62.805 62.300 0.077 0.000 1.075 81 V CB 0.846 32.732 31.823 0.105 0.000 0.954 81 V HN 0.485 nan 8.190 nan 0.000 0.444 82 G N 1.447 110.267 108.800 0.032 0.000 2.143 82 G HA2 -0.252 3.450 3.960 -0.430 0.000 0.248 82 G HA3 -0.252 3.450 3.960 -0.430 0.000 0.248 82 G C 0.023 174.935 174.900 0.020 0.000 0.991 82 G CA 0.314 45.427 45.100 0.021 0.000 0.689 82 G HN 0.516 nan 8.290 nan 0.000 0.522 83 I N 0.676 121.262 120.570 0.027 0.000 2.385 83 I HA 0.369 4.281 4.170 -0.430 0.000 0.294 83 I C 0.017 176.145 176.117 0.019 0.000 0.988 83 I CA -0.781 60.531 61.300 0.020 0.000 1.265 83 I CB 1.347 39.360 38.000 0.021 0.000 1.388 83 I HN -0.086 nan 8.210 nan 0.000 0.480 84 E N 6.827 127.035 120.200 0.013 0.000 2.146 84 E HA 0.346 4.438 4.350 -0.430 0.000 0.282 84 E C -2.217 174.390 176.600 0.011 0.000 0.989 84 E CA -1.813 54.598 56.400 0.018 0.000 0.799 84 E CB 1.179 30.890 29.700 0.019 0.000 1.088 84 E HN 0.277 nan 8.360 nan 0.000 0.397 85 P HA -0.007 nan 4.420 nan 0.000 0.264 85 P C -0.640 176.665 177.300 0.008 0.000 1.183 85 P CA 0.382 63.491 63.100 0.014 0.000 0.763 85 P CB 0.487 32.272 31.700 0.142 0.000 0.807 86 Q N 2.124 121.819 119.800 -0.174 0.000 2.315 86 Q HA 0.573 4.655 4.340 -0.430 0.000 0.273 86 Q C -1.818 173.973 176.000 -0.349 0.000 1.053 86 Q CA -0.563 55.176 55.803 -0.106 0.000 0.817 86 Q CB 1.145 29.845 28.738 -0.063 0.000 1.326 86 Q HN 0.268 nan 8.270 nan 0.000 0.423 87 F N 1.219 121.192 119.950 0.038 0.000 2.565 87 F HA 0.352 4.621 4.527 -0.431 0.000 0.313 87 F C -0.670 175.174 175.800 0.073 0.000 1.091 87 F CA -0.694 57.332 58.000 0.043 0.000 0.915 87 F CB 1.971 40.981 39.000 0.017 0.000 1.208 87 F HN 0.598 nan 8.300 nan 0.000 0.453 88 H N 2.948 122.106 119.070 0.147 0.000 2.792 88 H HA 0.384 4.682 4.556 -0.430 0.000 0.298 88 H C -0.563 174.808 175.328 0.071 0.000 1.042 88 H CA -0.727 55.370 56.048 0.081 0.000 1.300 88 H CB 0.233 30.011 29.762 0.026 0.000 1.431 88 H HN 0.526 nan 8.280 nan 0.000 0.496 89 N N 4.249 122.809 118.700 -0.234 0.000 2.652 89 N HA -0.219 4.263 4.740 -0.430 0.000 0.281 89 N C 1.204 176.717 175.510 0.005 0.000 1.084 89 N CA 1.834 54.808 53.050 -0.128 0.000 0.775 89 N CB -0.948 37.428 38.487 -0.186 0.000 0.923 89 N HN 1.150 nan 8.380 nan 0.000 0.558 90 G N -1.273 107.551 108.800 0.039 0.000 2.640 90 G HA2 -0.331 3.371 3.960 -0.430 0.000 0.226 90 G HA3 -0.331 3.371 3.960 -0.430 0.000 0.226 90 G C 0.120 175.122 174.900 0.171 0.000 1.222 90 G CA 0.335 45.469 45.100 0.056 0.000 0.729 90 G HN 0.486 nan 8.290 nan 0.000 0.516 91 L N 1.563 122.883 121.223 0.162 0.000 2.350 91 L HA 0.540 4.622 4.340 -0.430 0.000 0.275 91 L C 1.138 178.125 176.870 0.195 0.000 1.099 91 L CA -0.811 54.112 54.840 0.139 0.000 0.808 91 L CB 1.191 43.231 42.059 -0.031 0.000 1.149 91 L HN 0.427 nan 8.230 nan 0.000 0.442 92 R N 2.174 122.715 120.500 0.068 0.000 2.401 92 R HA 0.260 4.342 4.340 -0.430 0.000 0.299 92 R C -0.988 175.182 176.300 -0.217 0.000 1.064 92 R CA -0.584 55.308 56.100 -0.346 0.000 1.000 92 R CB 0.761 30.809 30.300 -0.419 0.000 0.973 92 R HN 0.446 nan 8.270 nan 0.000 0.438 93 V N 4.990 124.759 119.914 -0.242 0.000 2.421 93 V HA 0.049 3.911 4.120 -0.430 0.000 0.271 93 V C 0.622 176.634 176.094 -0.137 0.000 1.031 93 V CA 0.413 62.632 62.300 -0.136 0.000 1.032 93 V CB 0.830 32.598 31.823 -0.092 0.000 1.009 93 V HN 0.857 nan 8.190 nan 0.000 0.477 94 T N 3.284 117.792 114.554 -0.076 0.000 2.977 94 T HA 0.390 4.482 4.350 -0.430 0.000 0.346 94 T C -0.290 174.449 174.700 0.064 0.000 1.140 94 T CA -0.972 61.114 62.100 -0.024 0.000 1.040 94 T CB 0.383 69.245 68.868 -0.009 0.000 1.046 94 T HN 0.798 nan 8.240 nan 0.000 0.494 95 D N 3.759 124.189 120.400 0.051 0.000 2.398 95 D HA 0.455 4.837 4.640 -0.430 0.000 0.247 95 D C 1.744 178.160 176.300 0.193 0.000 1.227 95 D CA -0.171 53.904 54.000 0.126 0.000 0.980 95 D CB 0.299 41.127 40.800 0.047 0.000 1.106 95 D HN 0.451 nan 8.370 nan 0.000 0.493 96 A N 0.461 123.426 122.820 0.242 0.000 1.884 96 A HA -0.296 3.766 4.320 -0.430 0.000 0.219 96 A C 1.729 179.277 177.584 -0.060 0.000 1.197 96 A CA 2.333 54.385 52.037 0.024 0.000 0.637 96 A CB -0.994 18.030 19.000 0.041 0.000 0.827 96 A HN 0.653 nan 8.150 nan 0.000 0.450 97 D N -0.821 119.570 120.400 -0.015 0.000 2.104 97 D HA -0.095 4.287 4.640 -0.430 0.000 0.194 97 D C 2.114 178.397 176.300 -0.028 0.000 0.994 97 D CA 1.925 55.910 54.000 -0.025 0.000 0.830 97 D CB -0.887 39.909 40.800 -0.006 0.000 0.959 97 D HN 0.455 nan 8.370 nan 0.000 0.452 98 T N 0.833 115.378 114.554 -0.015 0.000 2.708 98 T HA -0.195 3.897 4.350 -0.430 0.000 0.266 98 T C 1.888 176.566 174.700 -0.037 0.000 1.037 98 T CA 1.366 63.455 62.100 -0.020 0.000 1.146 98 T CB -0.248 68.605 68.868 -0.026 0.000 0.865 98 T HN 0.042 nan 8.240 nan 0.000 0.435 99 M N 1.644 121.210 119.600 -0.057 0.000 2.108 99 M HA -0.101 4.121 4.480 -0.430 0.000 0.261 99 M C 1.980 178.207 176.300 -0.121 0.000 1.066 99 M CA 1.604 56.839 55.300 -0.108 0.000 1.107 99 M CB -0.504 31.955 32.600 -0.235 0.000 1.356 99 M HN 0.226 nan 8.290 nan 0.000 0.406 100 E N -1.049 119.076 120.200 -0.125 0.000 2.070 100 E HA -0.211 3.881 4.350 -0.430 0.000 0.197 100 E C 1.912 178.462 176.600 -0.084 0.000 1.004 100 E CA 1.880 58.215 56.400 -0.109 0.000 0.805 100 E CB -0.365 29.278 29.700 -0.095 0.000 0.744 100 E HN 0.421 nan 8.360 nan 0.000 0.451 101 V N 0.762 120.642 119.914 -0.057 0.000 2.358 101 V HA -0.209 3.653 4.120 -0.430 0.000 0.246 101 V C 2.356 178.425 176.094 -0.041 0.000 1.047 101 V CA 1.161 63.436 62.300 -0.042 0.000 1.035 101 V CB -0.344 31.489 31.823 0.018 0.000 0.658 101 V HN 0.128 nan 8.190 nan 0.000 0.452 102 V N -0.133 119.765 119.914 -0.026 0.000 2.282 102 V HA -0.327 3.535 4.120 -0.430 0.000 0.249 102 V C 2.487 178.567 176.094 -0.023 0.000 1.057 102 V CA 2.390 64.685 62.300 -0.009 0.000 1.032 102 V CB -0.544 31.274 31.823 -0.009 0.000 0.645 102 V HN 0.618 nan 8.190 nan 0.000 0.447 103 E N -0.596 119.575 120.200 -0.048 0.000 2.051 103 E HA -0.226 3.865 4.350 -0.430 0.000 0.192 103 E C 2.318 178.881 176.600 -0.062 0.000 0.991 103 E CA 1.608 57.978 56.400 -0.050 0.000 0.799 103 E CB -0.133 29.524 29.700 -0.071 0.000 0.748 103 E HN 0.534 nan 8.360 nan 0.000 0.449 104 M N -0.030 119.510 119.600 -0.099 0.000 2.117 104 M HA -0.174 4.048 4.480 -0.430 0.000 0.262 104 M C 2.359 178.553 176.300 -0.176 0.000 1.065 104 M CA 1.088 56.298 55.300 -0.150 0.000 1.114 104 M CB -0.119 32.357 32.600 -0.207 0.000 1.361 104 M HN 0.059 nan 8.290 nan 0.000 0.408 105 V N 0.754 120.571 119.914 -0.162 0.000 2.270 105 V HA -0.242 3.620 4.120 -0.430 0.000 0.245 105 V C 2.294 178.386 176.094 -0.005 0.000 1.043 105 V CA 1.614 63.837 62.300 -0.128 0.000 1.014 105 V CB -0.616 31.191 31.823 -0.028 0.000 0.645 105 V HN 0.441 nan 8.190 nan 0.000 0.447 106 L N -0.495 120.752 121.223 0.039 0.000 2.005 106 L HA -0.109 3.973 4.340 -0.430 0.000 0.207 106 L C 2.451 179.409 176.870 0.147 0.000 1.072 106 L CA 1.195 56.110 54.840 0.125 0.000 0.744 106 L CB -0.681 41.424 42.059 0.077 0.000 0.895 106 L HN 0.200 nan 8.230 nan 0.000 0.433 107 V N -0.040 119.909 119.914 0.057 0.000 2.346 107 V HA -0.091 3.771 4.120 -0.430 0.000 0.244 107 V C 2.507 178.616 176.094 0.026 0.000 1.037 107 V CA 1.890 64.219 62.300 0.049 0.000 1.029 107 V CB -0.895 30.935 31.823 0.011 0.000 0.663 107 V HN 0.530 nan 8.190 nan 0.000 0.454 108 G N -0.777 108.011 108.800 -0.021 0.000 2.411 108 G HA2 -0.142 3.560 3.960 -0.430 0.000 0.213 108 G HA3 -0.142 3.560 3.960 -0.430 0.000 0.213 108 G C 1.726 176.598 174.900 -0.046 0.000 1.166 108 G CA 0.721 45.789 45.100 -0.052 0.000 0.802 108 G HN 0.405 nan 8.290 nan 0.000 0.533 109 R N -0.615 119.857 120.500 -0.046 0.000 2.072 109 R HA 0.190 4.272 4.340 -0.430 0.000 0.214 109 R C 2.511 178.821 176.300 0.015 0.000 1.168 109 R CA 0.640 56.724 56.100 -0.027 0.000 1.020 109 R CB -0.215 30.055 30.300 -0.051 0.000 0.914 109 R HN 0.119 nan 8.270 nan 0.000 0.449 110 V N 2.393 122.332 119.914 0.042 0.000 2.307 110 V HA -0.236 3.625 4.120 -0.430 0.000 0.245 110 V C 2.320 178.361 176.094 -0.089 0.000 1.045 110 V CA 2.007 64.318 62.300 0.018 0.000 1.024 110 V CB -0.809 31.064 31.823 0.084 0.000 0.651 110 V HN 0.509 nan 8.190 nan 0.000 0.449 111 N N 0.390 119.102 118.700 0.020 0.000 2.061 111 N HA -0.225 4.257 4.740 -0.430 0.000 0.193 111 N C 1.761 177.268 175.510 -0.006 0.000 1.030 111 N CA 1.404 54.486 53.050 0.054 0.000 0.856 111 N CB 0.018 38.658 38.487 0.256 0.000 1.023 111 N HN 0.296 nan 8.380 nan 0.000 0.424 112 K N 0.889 121.288 120.400 -0.002 0.000 2.296 112 K HA -0.065 3.997 4.320 -0.430 0.000 0.200 112 K C 1.421 178.011 176.600 -0.016 0.000 1.048 112 K CA 0.540 56.819 56.287 -0.014 0.000 0.966 112 K CB -0.612 31.878 32.500 -0.017 0.000 0.754 112 K HN 0.342 nan 8.250 nan 0.000 0.466 113 D N 1.002 121.393 120.400 -0.015 0.000 2.117 113 D HA -0.106 4.276 4.640 -0.430 0.000 0.197 113 D C 1.785 178.070 176.300 -0.025 0.000 0.987 113 D CA 1.045 55.041 54.000 -0.007 0.000 0.829 113 D CB 0.063 40.870 40.800 0.013 0.000 0.961 113 D HN 0.116 nan 8.370 nan 0.000 0.460 114 I N -0.459 120.077 120.570 -0.058 0.000 2.202 114 I HA -0.203 3.709 4.170 -0.430 0.000 0.242 114 I C 2.445 178.527 176.117 -0.058 0.000 1.091 114 I CA 0.467 61.714 61.300 -0.088 0.000 1.368 114 I CB -0.223 37.690 38.000 -0.145 0.000 1.058 114 I HN -0.008 nan 8.210 nan 0.000 0.410 115 V N -0.050 119.844 119.914 -0.034 0.000 2.255 115 V HA -0.329 3.533 4.120 -0.430 0.000 0.247 115 V C 2.635 178.722 176.094 -0.012 0.000 1.051 115 V CA 2.297 64.588 62.300 -0.014 0.000 1.018 115 V CB -0.623 31.191 31.823 -0.015 0.000 0.641 115 V HN 0.456 nan 8.190 nan 0.000 0.445 116 S N -0.668 115.024 115.700 -0.014 0.000 2.374 116 S HA -0.275 3.937 4.470 -0.430 0.000 0.227 116 S C 2.168 176.763 174.600 -0.008 0.000 1.037 116 S CA 2.058 60.253 58.200 -0.008 0.000 1.024 116 S CB -0.233 62.963 63.200 -0.006 0.000 0.861 116 S HN 0.574 nan 8.310 nan 0.000 0.456 117 R N -0.020 120.470 120.500 -0.016 0.000 2.073 117 R HA 0.117 4.199 4.340 -0.430 0.000 0.229 117 R C 2.357 178.646 176.300 -0.017 0.000 1.120 117 R CA 1.526 57.616 56.100 -0.018 0.000 0.967 117 R CB -0.428 29.856 30.300 -0.028 0.000 0.862 117 R HN 0.446 nan 8.270 nan 0.000 0.436 118 I N 1.425 121.981 120.570 -0.024 0.000 2.208 118 I HA -0.309 3.603 4.170 -0.430 0.000 0.245 118 I C 1.671 177.789 176.117 0.002 0.000 1.097 118 I CA 1.164 62.457 61.300 -0.012 0.000 1.363 118 I CB -0.329 37.665 38.000 -0.010 0.000 1.051 118 I HN 0.163 nan 8.210 nan 0.000 0.413 119 N N 0.348 119.052 118.700 0.006 0.000 2.104 119 N HA -0.171 4.311 4.740 -0.430 0.000 0.190 119 N C 1.950 177.464 175.510 0.007 0.000 1.024 119 N CA 2.155 55.211 53.050 0.011 0.000 0.853 119 N CB -0.699 37.796 38.487 0.013 0.000 1.008 119 N HN 0.480 nan 8.380 nan 0.000 0.424 120 T N -3.395 111.161 114.554 0.004 0.000 3.023 120 T HA 0.027 4.119 4.350 -0.430 0.000 0.266 120 T C 1.632 176.335 174.700 0.006 0.000 1.093 120 T CA 1.001 63.104 62.100 0.004 0.000 1.129 120 T CB -0.541 68.329 68.868 0.004 0.000 0.899 120 T HN 0.016 nan 8.240 nan 0.000 0.491 121 T N 0.845 115.403 114.554 0.006 0.000 3.085 121 T HA 0.368 4.460 4.350 -0.430 0.000 0.263 121 T C 1.686 176.394 174.700 0.012 0.000 1.127 121 T CA 0.809 62.916 62.100 0.012 0.000 1.103 121 T CB -0.427 68.450 68.868 0.015 0.000 0.921 121 T HN 0.791 nan 8.240 nan 0.000 0.510 122 G N 0.634 109.437 108.800 0.005 0.000 2.184 122 G HA2 -0.085 3.617 3.960 -0.430 0.000 0.206 122 G HA3 -0.085 3.617 3.960 -0.430 0.000 0.206 122 G C 0.413 175.307 174.900 -0.010 0.000 0.995 122 G CA -0.355 44.743 45.100 -0.002 0.000 0.651 122 G HN 0.830 nan 8.290 nan 0.000 0.511 123 G N -0.508 108.291 108.800 -0.003 0.000 2.621 123 G HA2 0.556 4.258 3.960 -0.430 0.000 0.271 123 G HA3 0.556 4.258 3.960 -0.430 0.000 0.271 123 G C -0.066 174.833 174.900 -0.002 0.000 1.236 123 G CA -0.625 44.471 45.100 -0.007 0.000 0.958 123 G HN 0.449 nan 8.290 nan 0.000 0.512 124 R N -0.048 120.452 120.500 0.000 0.000 2.358 124 R HA 0.530 4.612 4.340 -0.430 0.000 0.309 124 R C -0.255 176.150 176.300 0.177 0.000 1.026 124 R CA -0.343 55.794 56.100 0.063 0.000 0.909 124 R CB 1.637 31.910 30.300 -0.045 0.000 1.153 124 R HN 0.595 nan 8.270 nan 0.000 0.515 125 A N 2.346 125.248 122.820 0.137 0.000 2.312 125 A HA 0.741 4.803 4.320 -0.430 0.000 0.328 125 A C -0.511 177.130 177.584 0.094 0.000 1.158 125 A CA -0.607 51.504 52.037 0.122 0.000 0.821 125 A CB 1.280 20.316 19.000 0.060 0.000 1.170 125 A HN 0.393 nan 8.150 nan 0.000 0.490 126 V N 1.099 121.054 119.914 0.068 0.000 2.569 126 V HA 0.614 4.476 4.120 -0.430 0.000 0.301 126 V C 0.518 176.522 176.094 -0.149 0.000 1.044 126 V CA -0.265 61.979 62.300 -0.093 0.000 0.874 126 V CB 1.767 33.511 31.823 -0.132 0.000 1.002 126 V HN 1.221 nan 8.190 nan 0.000 0.424 127 G N 3.435 112.070 108.800 -0.276 0.000 2.322 127 G HA2 0.698 4.400 3.960 -0.430 0.000 0.309 127 G HA3 0.698 4.400 3.960 -0.430 0.000 0.309 127 G C -1.153 173.520 174.900 -0.378 0.000 1.121 127 G CA -0.145 44.855 45.100 -0.168 0.000 0.886 127 G HN 0.384 nan 8.290 nan 0.000 0.447 128 F N 0.564 120.539 119.950 0.041 0.000 2.598 128 F HA 0.612 4.879 4.527 -0.433 0.000 0.327 128 F C 0.927 176.741 175.800 0.023 0.000 1.057 128 F CA -0.792 57.222 58.000 0.022 0.000 0.957 128 F CB 1.966 40.973 39.000 0.011 0.000 1.278 128 F HN 0.721 nan 8.300 nan 0.000 0.484 129 C N -0.948 118.480 119.300 0.214 0.000 2.668 129 C HA 0.776 4.978 4.460 -0.430 0.000 0.355 129 C C 1.580 176.638 174.990 0.114 0.000 1.277 129 C CA -0.081 59.009 59.018 0.120 0.000 1.787 129 C CB 0.946 28.725 27.740 0.065 0.000 2.233 129 C HN 1.053 nan 8.230 nan 0.000 0.495 130 G N 0.072 108.910 108.800 0.063 0.000 2.485 130 G HA2 -0.181 3.521 3.960 -0.430 0.000 0.221 130 G HA3 -0.181 3.521 3.960 -0.430 0.000 0.221 130 G C 1.495 176.422 174.900 0.045 0.000 1.115 130 G CA 1.878 47.003 45.100 0.041 0.000 0.751 130 G HN 1.189 nan 8.290 nan 0.000 0.567 131 T N -0.323 114.266 114.554 0.059 0.000 3.023 131 T HA 0.002 4.094 4.350 -0.430 0.000 0.266 131 T C 0.671 175.409 174.700 0.063 0.000 1.093 131 T CA 0.337 62.468 62.100 0.052 0.000 1.129 131 T CB -0.311 68.584 68.868 0.046 0.000 0.899 131 T HN 0.166 nan 8.240 nan 0.000 0.491 132 D N 1.841 122.304 120.400 0.106 0.000 2.363 132 D HA 0.299 4.681 4.640 -0.430 0.000 0.263 132 D C 1.340 177.708 176.300 0.114 0.000 1.258 132 D CA 1.011 55.106 54.000 0.159 0.000 0.907 132 D CB 0.508 41.509 40.800 0.334 0.000 1.107 132 D HN 0.576 nan 8.370 nan 0.000 0.495 133 G N 3.903 112.748 108.800 0.075 0.000 2.203 133 G HA2 -0.408 3.294 3.960 -0.430 0.000 0.263 133 G HA3 -0.408 3.294 3.960 -0.430 0.000 0.263 133 G C 0.704 175.602 174.900 -0.004 0.000 1.012 133 G CA 0.156 45.273 45.100 0.027 0.000 0.749 133 G HN 0.638 nan 8.290 nan 0.000 0.512 134 R N -1.728 118.777 120.500 0.008 0.000 3.516 134 R HA -0.207 3.875 4.340 -0.430 0.000 0.271 134 R C 1.759 178.043 176.300 -0.026 0.000 1.098 134 R CA 1.095 57.193 56.100 -0.004 0.000 0.732 134 R CB -2.072 28.224 30.300 -0.006 0.000 1.152 134 R HN 0.630 nan 8.270 nan 0.000 0.455 135 L N -0.180 121.018 121.223 -0.042 0.000 2.021 135 L HA -0.159 3.923 4.340 -0.430 0.000 0.215 135 L C 0.614 177.454 176.870 -0.049 0.000 1.074 135 L CA 1.838 56.630 54.840 -0.081 0.000 0.760 135 L CB 0.223 42.208 42.059 -0.123 0.000 0.889 135 L HN 0.066 nan 8.230 nan 0.000 0.433 136 V N 0.746 120.647 119.914 -0.022 0.000 2.483 136 V HA 0.280 4.142 4.120 -0.430 0.000 0.297 136 V C -0.013 176.077 176.094 -0.006 0.000 1.027 136 V CA -0.550 61.742 62.300 -0.014 0.000 0.855 136 V CB 2.059 33.881 31.823 -0.003 0.000 0.995 136 V HN 0.071 nan 8.190 nan 0.000 0.424 137 L N 4.436 125.649 121.223 -0.017 0.000 2.276 137 L HA 0.741 4.822 4.340 -0.430 0.000 0.286 137 L C 0.528 177.371 176.870 -0.045 0.000 1.061 137 L CA -0.184 54.643 54.840 -0.021 0.000 0.807 137 L CB 1.440 43.483 42.059 -0.027 0.000 1.177 137 L HN 0.829 nan 8.230 nan 0.000 0.429 138 A N 5.914 128.699 122.820 -0.059 0.000 2.293 138 A HA 0.731 4.793 4.320 -0.430 0.000 0.302 138 A C -0.418 176.989 177.584 -0.295 0.000 1.119 138 A CA -0.601 51.346 52.037 -0.149 0.000 0.823 138 A CB 0.924 19.858 19.000 -0.110 0.000 1.097 138 A HN 0.889 nan 8.150 nan 0.000 0.491 139 R N 0.802 121.085 120.500 -0.362 0.000 2.837 139 R HA 0.725 4.807 4.340 -0.430 0.000 0.271 139 R C -3.273 172.715 176.300 -0.520 0.000 0.993 139 R CA -1.943 53.907 56.100 -0.418 0.000 0.931 139 R CB 0.966 31.139 30.300 -0.213 0.000 1.206 139 R HN 0.331 nan 8.270 nan 0.000 0.474 140 P HA -0.032 nan 4.420 nan 0.000 0.268 140 P C -0.872 176.409 177.300 -0.032 0.000 1.205 140 P CA 0.030 63.020 63.100 -0.185 0.000 0.771 140 P CB 0.365 32.066 31.700 0.002 0.000 0.858 141 H N 3.162 122.226 119.070 -0.009 0.000 2.852 141 H HA -0.015 4.282 4.556 -0.431 0.000 0.362 141 H C 0.800 176.127 175.328 -0.001 0.000 1.122 141 H CA 0.642 56.693 56.048 0.004 0.000 1.419 141 H CB 0.665 30.454 29.762 0.045 0.000 1.401 141 H HN 0.418 nan 8.280 nan 0.000 0.609 142 D N 2.023 122.278 120.400 -0.242 0.000 2.149 142 D HA -0.178 4.204 4.640 -0.430 0.000 0.198 142 D C 0.718 177.077 176.300 0.098 0.000 0.990 142 D CA 1.053 55.006 54.000 -0.078 0.000 0.839 142 D CB -0.013 40.695 40.800 -0.154 0.000 0.948 142 D HN 0.469 nan 8.370 nan 0.000 0.460 143 Q N 2.221 122.229 119.800 0.347 0.000 2.242 143 Q HA -0.039 4.043 4.340 -0.430 0.000 0.284 143 Q C -0.288 175.765 176.000 0.089 0.000 1.130 143 Q CA 0.378 56.317 55.803 0.226 0.000 0.940 143 Q CB 0.236 29.117 28.738 0.239 0.000 1.146 143 Q HN 0.022 nan 8.270 nan 0.000 0.388 144 E N 2.418 122.623 120.200 0.009 0.000 2.345 144 E HA 0.362 4.454 4.350 -0.430 0.000 0.259 144 E C 0.706 177.241 176.600 -0.108 0.000 1.117 144 E CA 0.360 56.736 56.400 -0.038 0.000 0.913 144 E CB 0.611 30.290 29.700 -0.035 0.000 1.057 144 E HN 0.861 nan 8.360 nan 0.000 0.432 145 G N 1.029 109.761 108.800 -0.113 0.000 2.168 145 G HA2 -0.282 3.420 3.960 -0.430 0.000 0.257 145 G HA3 -0.282 3.420 3.960 -0.430 0.000 0.257 145 G C 0.653 175.452 174.900 -0.169 0.000 0.997 145 G CA 0.824 45.839 45.100 -0.142 0.000 0.708 145 G HN 0.570 nan 8.290 nan 0.000 0.520 146 I N -3.219 117.258 120.570 -0.155 0.000 4.009 146 I HA 0.579 4.491 4.170 -0.430 0.000 0.331 146 I C 1.309 177.352 176.117 -0.122 0.000 1.462 146 I CA 0.263 61.481 61.300 -0.137 0.000 1.117 146 I CB 0.195 38.121 38.000 -0.123 0.000 1.091 146 I HN 1.146 nan 8.210 nan 0.000 0.410 147 G N 2.460 111.148 108.800 -0.187 0.000 2.512 147 G HA2 -0.309 3.393 3.960 -0.430 0.000 0.254 147 G HA3 -0.309 3.393 3.960 -0.430 0.000 0.254 147 G C -0.286 174.407 174.900 -0.345 0.000 1.199 147 G CA 0.258 45.158 45.100 -0.333 0.000 0.941 147 G HN 0.319 nan 8.290 nan 0.000 0.569 148 F N 1.398 121.279 119.950 -0.116 0.000 2.833 148 F HA 0.480 4.749 4.527 -0.431 0.000 0.327 148 F C 1.019 176.845 175.800 0.043 0.000 1.184 148 F CA -0.251 57.598 58.000 -0.253 0.000 1.328 148 F CB 0.394 39.019 39.000 -0.625 0.000 1.440 148 F HN 0.258 nan 8.300 nan 0.000 0.569 149 V N 0.775 120.849 119.914 0.267 0.000 2.465 149 V HA 0.593 4.455 4.120 -0.430 0.000 0.279 149 V C 0.761 177.107 176.094 0.419 0.000 1.045 149 V CA -0.643 61.810 62.300 0.255 0.000 0.938 149 V CB 0.994 32.849 31.823 0.053 0.000 0.986 149 V HN 0.496 nan 8.190 nan 0.000 0.467 150 G N 2.929 111.951 108.800 0.371 0.000 2.471 150 G HA2 0.655 4.357 3.960 -0.430 0.000 0.332 150 G HA3 0.655 4.357 3.960 -0.430 0.000 0.332 150 G C -1.065 173.934 174.900 0.166 0.000 1.176 150 G CA -0.322 44.904 45.100 0.210 0.000 0.949 150 G HN 0.630 nan 8.290 nan 0.000 0.488 151 E N -0.507 119.710 120.200 0.029 0.000 2.244 151 E HA 0.493 4.585 4.350 -0.430 0.000 0.266 151 E C -0.622 175.956 176.600 -0.036 0.000 0.914 151 E CA -0.690 55.716 56.400 0.010 0.000 0.794 151 E CB 1.999 31.651 29.700 -0.081 0.000 1.210 151 E HN 0.220 nan 8.360 nan 0.000 0.414 152 V N 5.308 125.211 119.914 -0.018 0.000 2.415 152 V HA 0.071 3.932 4.120 -0.430 0.000 0.267 152 V C 1.416 177.482 176.094 -0.047 0.000 1.042 152 V CA 0.335 62.619 62.300 -0.027 0.000 1.000 152 V CB 0.381 32.198 31.823 -0.011 0.000 1.015 152 V HN 0.748 nan 8.190 nan 0.000 0.478 153 N N 3.034 121.697 118.700 -0.061 0.000 2.305 153 N HA -0.023 4.459 4.740 -0.430 0.000 0.179 153 N C 0.604 176.087 175.510 -0.046 0.000 1.019 153 N CA 0.940 53.952 53.050 -0.064 0.000 0.869 153 N CB 0.468 38.907 38.487 -0.081 0.000 1.000 153 N HN 0.751 nan 8.380 nan 0.000 0.431 154 S N -0.430 115.246 115.700 -0.039 0.000 2.570 154 S HA 0.551 4.762 4.470 -0.430 0.000 0.270 154 S C -1.068 173.515 174.600 -0.028 0.000 1.149 154 S CA -0.844 57.337 58.200 -0.031 0.000 0.837 154 S CB 2.265 65.447 63.200 -0.029 0.000 1.124 154 S HN -0.120 nan 8.310 nan 0.000 0.465 155 V N 1.806 121.703 119.914 -0.028 0.000 2.604 155 V HA 0.589 4.451 4.120 -0.430 0.000 0.305 155 V C -0.475 175.598 176.094 -0.035 0.000 1.043 155 V CA -0.706 61.576 62.300 -0.031 0.000 0.888 155 V CB 1.543 33.349 31.823 -0.029 0.000 0.995 155 V HN 1.014 nan 8.190 nan 0.000 0.429 156 N N 1.635 120.308 118.700 -0.045 0.000 2.524 156 N HA 0.225 4.707 4.740 -0.430 0.000 0.261 156 N C 0.816 176.283 175.510 -0.071 0.000 0.998 156 N CA -0.032 52.989 53.050 -0.049 0.000 0.915 156 N CB 1.355 39.816 38.487 -0.042 0.000 1.187 156 N HN 0.703 nan 8.380 nan 0.000 0.507 157 S N 2.046 117.707 115.700 -0.065 0.000 2.593 157 S HA 0.019 4.231 4.470 -0.430 0.000 0.217 157 S C 1.067 175.616 174.600 -0.085 0.000 0.966 157 S CA 0.031 58.181 58.200 -0.083 0.000 0.914 157 S CB 0.001 63.167 63.200 -0.057 0.000 0.776 157 S HN 0.642 nan 8.310 nan 0.000 0.523 158 E N 1.196 121.356 120.200 -0.067 0.000 2.171 158 E HA -0.134 3.958 4.350 -0.430 0.000 0.197 158 E C 1.754 178.311 176.600 -0.072 0.000 0.997 158 E CA 1.608 57.976 56.400 -0.054 0.000 0.810 158 E CB -0.401 29.276 29.700 -0.039 0.000 0.738 158 E HN 0.612 nan 8.360 nan 0.000 0.467 159 V N 0.988 120.830 119.914 -0.120 0.000 2.591 159 V HA -0.169 3.693 4.120 -0.430 0.000 0.249 159 V C 2.240 178.211 176.094 -0.205 0.000 1.053 159 V CA 1.564 63.772 62.300 -0.153 0.000 1.068 159 V CB -0.679 31.005 31.823 -0.233 0.000 0.689 159 V HN 0.356 nan 8.190 nan 0.000 0.462 160 I N -2.511 117.909 120.570 -0.251 0.000 3.854 160 I HA 0.208 4.120 4.170 -0.430 0.000 0.312 160 I C 2.119 178.195 176.117 -0.068 0.000 1.273 160 I CA 0.621 61.789 61.300 -0.221 0.000 1.298 160 I CB -0.228 37.586 38.000 -0.309 0.000 1.071 160 I HN 0.119 nan 8.210 nan 0.000 0.428 161 E N 2.293 122.461 120.200 -0.054 0.000 2.031 161 E HA -0.132 3.960 4.350 -0.430 0.000 0.193 161 E C -0.554 176.058 176.600 0.019 0.000 0.994 161 E CA 1.865 58.258 56.400 -0.011 0.000 0.800 161 E CB -0.947 28.745 29.700 -0.014 0.000 0.752 161 E HN 0.448 nan 8.360 nan 0.000 0.447 162 P HA -0.167 nan 4.420 nan 0.000 0.216 162 P C 1.159 178.509 177.300 0.084 0.000 1.150 162 P CA 1.097 64.223 63.100 0.043 0.000 0.837 162 P CB 0.028 31.745 31.700 0.029 0.000 0.786 163 L N -1.540 119.733 121.223 0.083 0.000 2.046 163 L HA -0.179 3.903 4.340 -0.430 0.000 0.208 163 L C 2.489 179.503 176.870 0.240 0.000 1.077 163 L CA 1.354 56.290 54.840 0.160 0.000 0.747 163 L CB -0.943 41.173 42.059 0.095 0.000 0.896 163 L HN -0.014 nan 8.230 nan 0.000 0.432 164 L N -0.650 120.657 121.223 0.140 0.000 2.017 164 L HA -0.222 3.860 4.340 -0.430 0.000 0.208 164 L C 2.742 179.669 176.870 0.096 0.000 1.073 164 L CA 1.222 56.130 54.840 0.114 0.000 0.745 164 L CB -0.501 41.599 42.059 0.068 0.000 0.894 164 L HN 0.295 nan 8.230 nan 0.000 0.432 165 E N 0.254 120.503 120.200 0.082 0.000 2.160 165 E HA -0.219 3.873 4.350 -0.430 0.000 0.195 165 E C 2.089 178.731 176.600 0.070 0.000 0.991 165 E CA 1.173 57.611 56.400 0.064 0.000 0.810 165 E CB 0.014 29.745 29.700 0.052 0.000 0.742 165 E HN 0.458 nan 8.360 nan 0.000 0.466 166 R N -1.125 119.445 120.500 0.118 0.000 2.310 166 R HA 0.064 4.145 4.340 -0.430 0.000 0.202 166 R C 1.217 177.514 176.300 -0.004 0.000 0.933 166 R CA 0.529 56.693 56.100 0.107 0.000 1.054 166 R CB 0.492 30.933 30.300 0.234 0.000 0.985 166 R HN 0.214 nan 8.270 nan 0.000 0.489 167 G N -0.357 108.452 108.800 0.016 0.000 2.157 167 G HA2 -0.294 3.408 3.960 -0.430 0.000 0.239 167 G HA3 -0.294 3.408 3.960 -0.430 0.000 0.239 167 G C -0.191 174.648 174.900 -0.101 0.000 0.982 167 G CA -0.423 44.636 45.100 -0.067 0.000 0.650 167 G HN 0.249 nan 8.290 nan 0.000 0.527 168 Y N -0.240 120.085 120.300 0.040 0.000 2.314 168 Y HA 0.581 4.872 4.550 -0.431 0.000 0.334 168 Y C 1.365 177.300 175.900 0.059 0.000 1.266 168 Y CA -0.266 57.864 58.100 0.051 0.000 1.391 168 Y CB 0.654 39.156 38.460 0.070 0.000 1.306 168 Y HN 0.101 nan 8.280 nan 0.000 0.558 169 I N 4.667 125.374 120.570 0.229 0.000 2.337 169 I HA 0.262 4.174 4.170 -0.430 0.000 0.285 169 I C -2.486 173.742 176.117 0.186 0.000 1.041 169 I CA -2.199 59.196 61.300 0.159 0.000 1.199 169 I CB 0.823 38.883 38.000 0.099 0.000 1.370 169 I HN 0.279 nan 8.210 nan 0.000 0.470 170 P HA 0.089 nan 4.420 nan 0.000 0.271 170 P C -0.666 176.762 177.300 0.214 0.000 1.220 170 P CA -0.071 63.186 63.100 0.261 0.000 0.768 170 P CB 0.811 32.635 31.700 0.207 0.000 0.848 171 V N 6.067 126.122 119.914 0.234 0.000 2.334 171 V HA 0.358 4.220 4.120 -0.430 0.000 0.281 171 V C 0.239 176.500 176.094 0.279 0.000 1.016 171 V CA -0.319 62.111 62.300 0.216 0.000 0.832 171 V CB 0.950 32.863 31.823 0.151 0.000 0.999 171 V HN 0.399 nan 8.190 nan 0.000 0.439 172 I N 4.665 125.389 120.570 0.257 0.000 2.355 172 I HA 0.399 4.311 4.170 -0.430 0.000 0.288 172 I C 0.619 176.732 176.117 -0.006 0.000 0.999 172 I CA -0.113 61.293 61.300 0.176 0.000 1.163 172 I CB 2.014 40.083 38.000 0.115 0.000 1.316 172 I HN 0.687 nan 8.210 nan 0.000 0.454 173 S N 2.916 118.554 115.700 -0.103 0.000 2.601 173 S HA 0.193 4.405 4.470 -0.430 0.000 0.271 173 S C 0.944 175.419 174.600 -0.208 0.000 1.305 173 S CA -0.515 57.400 58.200 -0.475 0.000 1.022 173 S CB 1.479 64.528 63.200 -0.252 0.000 0.940 173 S HN 0.703 nan 8.310 nan 0.000 0.525 174 S N 0.317 115.892 115.700 -0.207 0.000 2.650 174 S HA 0.143 4.355 4.470 -0.430 0.000 0.219 174 S C 0.311 174.907 174.600 -0.006 0.000 0.960 174 S CA -0.518 57.641 58.200 -0.069 0.000 0.925 174 S CB -0.594 62.579 63.200 -0.045 0.000 0.775 174 S HN 0.550 nan 8.310 nan 0.000 0.525 175 V N 2.093 122.004 119.914 -0.005 0.000 2.498 175 V HA 0.728 4.590 4.120 -0.430 0.000 0.279 175 V C 0.329 176.454 176.094 0.052 0.000 1.048 175 V CA 0.048 62.368 62.300 0.034 0.000 0.967 175 V CB 0.676 32.510 31.823 0.018 0.000 0.988 175 V HN 0.625 nan 8.190 nan 0.000 0.473 176 A N 4.225 127.099 122.820 0.091 0.000 2.515 176 A HA 0.883 4.945 4.320 -0.430 0.000 0.298 176 A C -0.282 177.388 177.584 0.144 0.000 1.059 176 A CA -0.310 51.781 52.037 0.090 0.000 0.698 176 A CB 1.564 20.602 19.000 0.063 0.000 1.289 176 A HN 1.267 nan 8.150 nan 0.000 0.404 177 A N 1.511 124.397 122.820 0.111 0.000 2.401 177 A HA 0.511 4.573 4.320 -0.430 0.000 0.259 177 A C 0.279 177.950 177.584 0.144 0.000 1.103 177 A CA 0.185 52.309 52.037 0.144 0.000 0.789 177 A CB -0.264 18.785 19.000 0.083 0.000 1.035 177 A HN 0.999 nan 8.150 nan 0.000 0.491 178 D N 0.625 121.177 120.400 0.253 0.000 2.505 178 D HA -0.139 4.243 4.640 -0.430 0.000 0.229 178 D C 1.560 177.907 176.300 0.078 0.000 1.215 178 D CA 1.383 55.477 54.000 0.157 0.000 0.880 178 D CB 0.569 41.581 40.800 0.353 0.000 1.228 178 D HN 0.720 nan 8.370 nan 0.000 0.497 179 E N 1.061 121.283 120.200 0.036 0.000 2.338 179 E HA -0.219 3.873 4.350 -0.430 0.000 0.197 179 E C 0.471 177.095 176.600 0.041 0.000 1.007 179 E CA 0.709 57.125 56.400 0.027 0.000 0.849 179 E CB -0.098 29.606 29.700 0.007 0.000 0.774 179 E HN 0.366 nan 8.360 nan 0.000 0.506 180 N N 0.210 118.949 118.700 0.065 0.000 2.299 180 N HA 0.069 4.551 4.740 -0.430 0.000 0.187 180 N C 0.978 176.521 175.510 0.055 0.000 1.099 180 N CA 0.890 53.975 53.050 0.059 0.000 0.867 180 N CB 1.404 39.934 38.487 0.072 0.000 0.974 180 N HN 0.450 nan 8.380 nan 0.000 0.477 181 G N 0.979 109.819 108.800 0.067 0.000 2.184 181 G HA2 -0.246 3.456 3.960 -0.430 0.000 0.206 181 G HA3 -0.246 3.456 3.960 -0.430 0.000 0.206 181 G C 0.057 174.979 174.900 0.036 0.000 0.995 181 G CA -0.235 44.892 45.100 0.045 0.000 0.651 181 G HN 0.381 nan 8.290 nan 0.000 0.511 182 Q N 2.039 121.884 119.800 0.075 0.000 2.297 182 Q HA 0.625 4.707 4.340 -0.430 0.000 0.267 182 Q C 0.505 176.524 176.000 0.031 0.000 1.006 182 Q CA 0.250 56.047 55.803 -0.010 0.000 0.896 182 Q CB 0.616 29.376 28.738 0.036 0.000 1.186 182 Q HN 0.304 nan 8.270 nan 0.000 0.392 183 S N 3.767 119.384 115.700 -0.138 0.000 2.572 183 S HA 0.421 4.633 4.470 -0.430 0.000 0.279 183 S C -0.685 173.827 174.600 -0.147 0.000 1.341 183 S CA -0.106 58.055 58.200 -0.065 0.000 1.043 183 S CB 0.194 63.319 63.200 -0.125 0.000 0.887 183 S HN 0.507 nan 8.310 nan 0.000 0.516 184 F N 1.432 121.388 119.950 0.010 0.000 2.563 184 F HA 0.382 4.650 4.527 -0.431 0.000 0.316 184 F C 0.246 176.078 175.800 0.053 0.000 1.076 184 F CA -1.045 57.001 58.000 0.077 0.000 0.921 184 F CB 1.502 40.566 39.000 0.106 0.000 1.209 184 F HN 0.398 nan 8.300 nan 0.000 0.462 185 N N 3.334 122.172 118.700 0.229 0.000 2.420 185 N HA 0.418 4.900 4.740 -0.430 0.000 0.249 185 N C -1.203 174.402 175.510 0.159 0.000 1.033 185 N CA -0.042 53.092 53.050 0.140 0.000 0.944 185 N CB 0.253 38.790 38.487 0.082 0.000 1.113 185 N HN 0.481 nan 8.380 nan 0.000 0.502 186 I N 1.889 122.533 120.570 0.123 0.000 2.412 186 I HA 0.238 4.150 4.170 -0.430 0.000 0.296 186 I C 0.814 176.978 176.117 0.078 0.000 0.987 186 I CA -1.070 60.295 61.300 0.109 0.000 1.180 186 I CB 1.255 39.310 38.000 0.092 0.000 1.340 186 I HN 0.481 nan 8.210 nan 0.000 0.455 187 N N 4.049 122.798 118.700 0.082 0.000 2.359 187 N HA -0.046 4.436 4.740 -0.430 0.000 0.261 187 N C 0.819 176.363 175.510 0.056 0.000 1.267 187 N CA 0.422 53.515 53.050 0.070 0.000 0.864 187 N CB 1.374 39.906 38.487 0.075 0.000 1.063 187 N HN 0.864 nan 8.380 nan 0.000 0.474 188 A N 4.268 127.116 122.820 0.046 0.000 1.930 188 A HA -0.145 3.917 4.320 -0.430 0.000 0.217 188 A C 1.641 179.250 177.584 0.041 0.000 1.175 188 A CA 1.234 53.291 52.037 0.033 0.000 0.627 188 A CB -0.157 18.862 19.000 0.032 0.000 0.815 188 A HN 0.778 nan 8.150 nan 0.000 0.443 189 D N -0.300 120.127 120.400 0.045 0.000 2.104 189 D HA -0.161 4.221 4.640 -0.430 0.000 0.194 189 D C 2.332 178.657 176.300 0.041 0.000 0.994 189 D CA 2.325 56.352 54.000 0.044 0.000 0.830 189 D CB -0.661 40.163 40.800 0.041 0.000 0.959 189 D HN 0.595 nan 8.370 nan 0.000 0.452 190 T N -1.097 113.484 114.554 0.045 0.000 2.867 190 T HA -0.073 4.019 4.350 -0.430 0.000 0.268 190 T C 2.155 176.875 174.700 0.033 0.000 1.057 190 T CA 1.034 63.159 62.100 0.042 0.000 1.136 190 T CB -0.521 68.381 68.868 0.056 0.000 0.874 190 T HN -0.043 nan 8.240 nan 0.000 0.466 191 V N 2.229 122.163 119.914 0.033 0.000 2.295 191 V HA -0.055 3.807 4.120 -0.430 0.000 0.246 191 V C 3.315 179.422 176.094 0.022 0.000 1.049 191 V CA 1.715 64.029 62.300 0.022 0.000 1.024 191 V CB -1.531 30.302 31.823 0.016 0.000 0.648 191 V HN 0.708 nan 8.190 nan 0.000 0.447 192 A N 0.540 123.379 122.820 0.030 0.000 1.883 192 A HA -0.165 3.897 4.320 -0.430 0.000 0.217 192 A C 2.428 180.028 177.584 0.027 0.000 1.186 192 A CA 2.178 54.236 52.037 0.036 0.000 0.624 192 A CB -1.326 17.703 19.000 0.049 0.000 0.822 192 A HN 0.547 nan 8.150 nan 0.000 0.444 193 G N -0.706 108.109 108.800 0.025 0.000 2.422 193 G HA2 -0.170 3.532 3.960 -0.430 0.000 0.218 193 G HA3 -0.170 3.532 3.960 -0.430 0.000 0.218 193 G C 1.381 176.287 174.900 0.011 0.000 1.146 193 G CA 1.058 46.169 45.100 0.018 0.000 0.769 193 G HN 0.487 nan 8.290 nan 0.000 0.547 194 E N 0.588 120.793 120.200 0.009 0.000 2.107 194 E HA -0.016 4.076 4.350 -0.430 0.000 0.191 194 E C 2.692 179.290 176.600 -0.003 0.000 0.982 194 E CA 0.174 56.575 56.400 0.001 0.000 0.809 194 E CB -0.228 29.471 29.700 -0.002 0.000 0.756 194 E HN 0.344 nan 8.360 nan 0.000 0.459 195 I N 1.398 121.968 120.570 -0.000 0.000 2.179 195 I HA -0.224 3.688 4.170 -0.430 0.000 0.242 195 I C 2.391 178.507 176.117 -0.001 0.000 1.088 195 I CA 1.155 62.452 61.300 -0.005 0.000 1.357 195 I CB -1.435 36.565 38.000 0.001 0.000 1.051 195 I HN -0.044 nan 8.210 nan 0.000 0.409 196 A N 1.111 123.935 122.820 0.007 0.000 1.892 196 A HA -0.197 3.865 4.320 -0.430 0.000 0.218 196 A C 2.599 180.185 177.584 0.004 0.000 1.188 196 A CA 2.413 54.455 52.037 0.008 0.000 0.631 196 A CB -0.869 18.138 19.000 0.013 0.000 0.822 196 A HN 0.442 nan 8.150 nan 0.000 0.447 197 A N -0.321 122.500 122.820 0.001 0.000 1.902 197 A HA 0.156 4.218 4.320 -0.430 0.000 0.217 197 A C 2.522 180.104 177.584 -0.004 0.000 1.181 197 A CA 2.184 54.221 52.037 -0.001 0.000 0.623 197 A CB -1.049 17.949 19.000 -0.003 0.000 0.818 197 A HN 1.129 nan 8.150 nan 0.000 0.443 198 A N -0.452 122.363 122.820 -0.008 0.000 1.933 198 A HA 0.000 4.062 4.320 -0.430 0.000 0.218 198 A C 1.984 179.562 177.584 -0.010 0.000 1.175 198 A CA 1.463 53.492 52.037 -0.013 0.000 0.628 198 A CB -0.502 18.485 19.000 -0.021 0.000 0.814 198 A HN 0.468 nan 8.150 nan 0.000 0.444 199 L N -0.656 120.563 121.223 -0.007 0.000 2.591 199 L HA 0.061 4.143 4.340 -0.430 0.000 0.228 199 L C 0.862 177.735 176.870 0.005 0.000 1.133 199 L CA 0.289 55.127 54.840 -0.002 0.000 0.880 199 L CB -0.563 41.496 42.059 0.001 0.000 1.033 199 L HN 0.647 nan 8.230 nan 0.000 0.450 200 N N 1.087 119.790 118.700 0.005 0.000 2.725 200 N HA -0.183 4.299 4.740 -0.430 0.000 0.251 200 N C 0.234 175.753 175.510 0.015 0.000 1.031 200 N CA 0.107 53.163 53.050 0.010 0.000 0.720 200 N CB -0.113 38.380 38.487 0.010 0.000 0.930 200 N HN 0.374 nan 8.380 nan 0.000 0.543 201 A N 0.570 123.398 122.820 0.013 0.000 2.425 201 A HA 0.098 4.160 4.320 -0.430 0.000 0.242 201 A C 1.205 178.800 177.584 0.019 0.000 1.077 201 A CA 0.434 52.480 52.037 0.015 0.000 0.781 201 A CB 0.563 19.569 19.000 0.011 0.000 1.020 201 A HN 0.628 nan 8.150 nan 0.000 0.494 202 E N 0.757 120.969 120.200 0.020 0.000 2.072 202 E HA -0.057 4.035 4.350 -0.430 0.000 0.191 202 E C 0.026 176.627 176.600 0.002 0.000 0.985 202 E CA 1.647 58.064 56.400 0.028 0.000 0.801 202 E CB 0.017 29.744 29.700 0.044 0.000 0.750 202 E HN 0.600 nan 8.360 nan 0.000 0.452 203 K N -0.267 120.119 120.400 -0.023 0.000 2.498 203 K HA 0.358 4.420 4.320 -0.430 0.000 0.254 203 K C -1.635 174.978 176.600 0.022 0.000 0.933 203 K CA -1.070 55.220 56.287 0.005 0.000 0.806 203 K CB 2.191 34.661 32.500 -0.049 0.000 1.301 203 K HN 0.001 nan 8.250 nan 0.000 0.432 204 L N 4.006 125.259 121.223 0.050 0.000 2.287 204 L HA 0.539 4.621 4.340 -0.430 0.000 0.287 204 L C -1.320 175.602 176.870 0.087 0.000 1.022 204 L CA -0.204 54.665 54.840 0.049 0.000 0.814 204 L CB 0.775 42.853 42.059 0.031 0.000 1.217 204 L HN 0.562 nan 8.230 nan 0.000 0.420 205 I N 6.378 126.989 120.570 0.068 0.000 2.389 205 I HA 0.331 4.243 4.170 -0.430 0.000 0.288 205 I C -0.824 175.335 176.117 0.069 0.000 0.999 205 I CA -0.548 60.799 61.300 0.078 0.000 1.129 205 I CB 1.591 39.601 38.000 0.016 0.000 1.288 205 I HN 0.472 nan 8.210 nan 0.000 0.444 206 L N 7.123 128.390 121.223 0.073 0.000 2.262 206 L HA 0.461 4.543 4.340 -0.430 0.000 0.288 206 L C -0.347 176.557 176.870 0.058 0.000 1.035 206 L CA -0.604 54.273 54.840 0.062 0.000 0.820 206 L CB 0.840 42.929 42.059 0.050 0.000 1.204 206 L HN 0.430 nan 8.230 nan 0.000 0.424 207 L N 3.581 124.842 121.223 0.064 0.000 2.361 207 L HA 0.309 4.391 4.340 -0.430 0.000 0.278 207 L C 0.456 177.342 176.870 0.027 0.000 1.113 207 L CA 0.429 55.301 54.840 0.054 0.000 0.849 207 L CB 0.937 43.048 42.059 0.087 0.000 1.155 207 L HN 0.593 nan 8.230 nan 0.000 0.452 208 T N 0.629 115.195 114.554 0.020 0.000 2.916 208 T HA 0.237 4.329 4.350 -0.430 0.000 0.292 208 T C -0.181 174.518 174.700 -0.001 0.000 1.055 208 T CA -0.584 61.520 62.100 0.008 0.000 1.009 208 T CB 1.484 70.361 68.868 0.016 0.000 1.118 208 T HN 0.448 nan 8.240 nan 0.000 0.497 209 D N 2.047 122.441 120.400 -0.010 0.000 2.538 209 D HA 0.200 4.582 4.640 -0.430 0.000 0.234 209 D C 0.573 176.868 176.300 -0.009 0.000 1.191 209 D CA 0.184 54.176 54.000 -0.013 0.000 0.828 209 D CB 0.035 40.822 40.800 -0.023 0.000 0.981 209 D HN 0.608 nan 8.370 nan 0.000 0.490 210 T N -3.973 110.580 114.554 -0.002 0.000 2.883 210 T HA 0.385 4.477 4.350 -0.430 0.000 0.296 210 T C 0.900 175.604 174.700 0.006 0.000 1.117 210 T CA -0.862 61.238 62.100 -0.000 0.000 1.006 210 T CB 2.048 70.915 68.868 -0.000 0.000 1.191 210 T HN -0.178 nan 8.240 nan 0.000 0.508 211 R N 0.328 120.832 120.500 0.007 0.000 2.307 211 R HA 0.399 4.481 4.340 -0.430 0.000 0.199 211 R C 1.383 177.693 176.300 0.017 0.000 1.000 211 R CA 0.691 56.798 56.100 0.011 0.000 1.023 211 R CB -0.460 29.846 30.300 0.009 0.000 0.908 211 R HN 1.035 nan 8.270 nan 0.000 0.473 212 G N 0.864 109.673 108.800 0.016 0.000 2.295 212 G HA2 -0.136 3.566 3.960 -0.430 0.000 0.195 212 G HA3 -0.136 3.566 3.960 -0.430 0.000 0.195 212 G C -1.031 173.877 174.900 0.013 0.000 1.269 212 G CA -0.958 44.154 45.100 0.020 0.000 1.170 212 G HN 0.055 nan 8.290 nan 0.000 0.511 213 I N 1.708 122.285 120.570 0.013 0.000 2.321 213 I HA 0.458 4.370 4.170 -0.430 0.000 0.291 213 I C 0.233 176.355 176.117 0.008 0.000 0.998 213 I CA -0.515 60.789 61.300 0.008 0.000 1.227 213 I CB 1.265 39.268 38.000 0.005 0.000 1.368 213 I HN 0.334 nan 8.210 nan 0.000 0.466 214 L N 5.931 127.158 121.223 0.006 0.000 2.307 214 L HA 0.324 4.406 4.340 -0.430 0.000 0.282 214 L C 1.338 178.210 176.870 0.004 0.000 1.051 214 L CA -0.238 54.605 54.840 0.005 0.000 0.804 214 L CB 1.545 43.607 42.059 0.004 0.000 1.197 214 L HN 0.652 nan 8.230 nan 0.000 0.431 215 E N 0.971 121.174 120.200 0.004 0.000 2.107 215 E HA -0.139 3.953 4.350 -0.430 0.000 0.191 215 E C -0.012 176.589 176.600 0.002 0.000 0.982 215 E CA 0.788 57.190 56.400 0.003 0.000 0.809 215 E CB 0.463 30.166 29.700 0.004 0.000 0.756 215 E HN 0.572 nan 8.360 nan 0.000 0.459 216 D N -0.871 119.531 120.400 0.002 0.000 2.471 216 D HA 0.158 4.540 4.640 -0.430 0.000 0.245 216 D C -2.088 174.212 176.300 0.001 0.000 1.116 216 D CA -2.522 51.479 54.000 0.001 0.000 0.853 216 D CB 1.762 42.563 40.800 0.002 0.000 1.123 216 D HN -0.148 nan 8.370 nan 0.000 0.540 217 P HA -0.121 nan 4.420 nan 0.000 0.216 217 P C 0.466 177.765 177.300 -0.001 0.000 1.153 217 P CA 1.327 64.426 63.100 -0.001 0.000 0.848 217 P CB 0.012 31.710 31.700 -0.003 0.000 0.787 218 K N -0.523 119.876 120.400 -0.001 0.000 2.743 218 K HA 0.073 4.135 4.320 -0.430 0.000 0.219 218 K C 0.459 177.059 176.600 -0.000 0.000 1.003 218 K CA 0.263 56.550 56.287 -0.001 0.000 1.156 218 K CB -0.290 32.209 32.500 -0.002 0.000 0.932 218 K HN -0.046 nan 8.250 nan 0.000 0.490 219 R N 0.621 121.121 120.500 0.001 0.000 2.855 219 R HA 0.152 4.233 4.340 -0.430 0.000 0.261 219 R C -2.311 173.991 176.300 0.002 0.000 1.826 219 R CA -1.690 54.411 56.100 0.002 0.000 1.435 219 R CB 0.822 31.123 30.300 0.002 0.000 1.383 219 R HN -0.013 nan 8.270 nan 0.000 0.583 220 P HA -0.271 nan 4.420 nan 0.000 0.224 220 P C -0.185 177.118 177.300 0.005 0.000 1.153 220 P CA 1.685 64.786 63.100 0.003 0.000 0.947 220 P CB 0.260 31.961 31.700 0.003 0.000 0.790 221 E N -1.557 118.646 120.200 0.006 0.000 3.351 221 E HA 0.252 4.344 4.350 -0.430 0.000 0.220 221 E C -0.108 176.497 176.600 0.008 0.000 1.150 221 E CA -0.340 56.064 56.400 0.008 0.000 1.359 221 E CB -0.878 28.827 29.700 0.009 0.000 1.365 221 E HN 0.042 nan 8.360 nan 0.000 0.434 222 S N 0.632 116.337 115.700 0.007 0.000 2.859 222 S HA 0.093 4.305 4.470 -0.430 0.000 0.245 222 S C 0.574 175.180 174.600 0.009 0.000 1.008 222 S CA -0.715 57.490 58.200 0.008 0.000 1.089 222 S CB -0.236 62.967 63.200 0.006 0.000 0.798 222 S HN 0.369 nan 8.310 nan 0.000 0.477 223 L N 2.615 123.845 121.223 0.011 0.000 2.584 223 L HA 0.278 4.359 4.340 -0.430 0.000 0.272 223 L C -0.060 176.819 176.870 0.016 0.000 1.195 223 L CA -0.129 54.719 54.840 0.014 0.000 0.920 223 L CB -0.656 41.413 42.059 0.017 0.000 1.173 223 L HN 0.438 nan 8.230 nan 0.000 0.489 224 I N 8.825 129.404 120.570 0.014 0.000 2.363 224 I HA 0.093 4.005 4.170 -0.430 0.000 0.292 224 I C -1.274 174.855 176.117 0.020 0.000 1.075 224 I CA -1.360 59.949 61.300 0.014 0.000 1.333 224 I CB 0.680 38.686 38.000 0.009 0.000 1.415 224 I HN 0.531 nan 8.210 nan 0.000 0.502 225 P HA -0.056 nan 4.420 nan 0.000 0.217 225 P C 0.172 177.491 177.300 0.033 0.000 1.154 225 P CA 0.892 64.014 63.100 0.036 0.000 0.841 225 P CB 0.270 31.994 31.700 0.040 0.000 0.788 226 R N -0.382 120.131 120.500 0.020 0.000 2.574 226 R HA 0.614 4.696 4.340 -0.430 0.000 0.288 226 R C -1.582 174.717 176.300 -0.001 0.000 1.004 226 R CA -0.610 55.495 56.100 0.008 0.000 0.895 226 R CB 0.951 31.261 30.300 0.017 0.000 1.191 226 R HN -0.032 nan 8.270 nan 0.000 0.444 227 L N 2.975 124.189 121.223 -0.015 0.000 2.350 227 L HA 0.531 4.613 4.340 -0.430 0.000 0.260 227 L C -0.649 176.209 176.870 -0.020 0.000 1.015 227 L CA -1.147 53.685 54.840 -0.014 0.000 0.821 227 L CB 2.340 44.390 42.059 -0.015 0.000 1.370 227 L HN 0.796 nan 8.230 nan 0.000 0.416 228 N N 0.503 119.194 118.700 -0.014 0.000 2.741 228 N HA 0.465 4.947 4.740 -0.430 0.000 0.310 228 N C 0.557 176.059 175.510 -0.014 0.000 1.295 228 N CA -0.741 52.300 53.050 -0.016 0.000 0.893 228 N CB 0.692 39.173 38.487 -0.010 0.000 1.247 228 N HN 0.518 nan 8.380 nan 0.000 0.596 229 I N -0.361 120.201 120.570 -0.013 0.000 2.076 229 I HA -0.129 3.783 4.170 -0.430 0.000 0.237 229 I C -0.707 175.406 176.117 -0.007 0.000 1.059 229 I CA 1.298 62.592 61.300 -0.011 0.000 1.317 229 I CB -1.228 36.767 38.000 -0.010 0.000 1.037 229 I HN 0.508 nan 8.210 nan 0.000 0.398 230 P HA -0.208 nan 4.420 nan 0.000 0.216 230 P C 1.468 178.765 177.300 -0.004 0.000 1.150 230 P CA 1.665 64.763 63.100 -0.004 0.000 0.843 230 P CB -0.125 31.573 31.700 -0.003 0.000 0.787 231 Q N -0.269 119.528 119.800 -0.004 0.000 2.050 231 Q HA -0.103 3.979 4.340 -0.430 0.000 0.202 231 Q C 2.482 178.480 176.000 -0.004 0.000 0.980 231 Q CA 1.839 57.640 55.803 -0.003 0.000 0.840 231 Q CB -0.494 28.242 28.738 -0.004 0.000 0.898 231 Q HN 0.241 nan 8.270 nan 0.000 0.424 232 S N 0.341 116.038 115.700 -0.006 0.000 2.370 232 S HA -0.120 4.091 4.470 -0.430 0.000 0.226 232 S C 1.767 176.365 174.600 -0.003 0.000 1.033 232 S CA 0.853 59.049 58.200 -0.006 0.000 1.011 232 S CB -0.120 63.075 63.200 -0.009 0.000 0.852 232 S HN 0.280 nan 8.310 nan 0.000 0.457 233 R N 1.109 121.607 120.500 -0.003 0.000 2.081 233 R HA -0.046 4.036 4.340 -0.430 0.000 0.235 233 R C 2.229 178.529 176.300 -0.001 0.000 1.131 233 R CA 1.215 57.314 56.100 -0.002 0.000 0.960 233 R CB -0.567 29.732 30.300 -0.002 0.000 0.856 233 R HN 0.540 nan 8.270 nan 0.000 0.436 234 E N 0.583 120.783 120.200 -0.001 0.000 2.077 234 E HA -0.129 3.963 4.350 -0.430 0.000 0.193 234 E C 2.140 178.740 176.600 -0.000 0.000 0.989 234 E CA 0.921 57.321 56.400 -0.001 0.000 0.800 234 E CB -0.066 29.633 29.700 -0.001 0.000 0.746 234 E HN 0.224 nan 8.360 nan 0.000 0.452 235 L N 0.455 121.677 121.223 -0.001 0.000 2.046 235 L HA -0.204 3.878 4.340 -0.430 0.000 0.208 235 L C 2.404 179.274 176.870 -0.000 0.000 1.077 235 L CA 0.931 55.770 54.840 -0.000 0.000 0.747 235 L CB -0.415 41.644 42.059 -0.001 0.000 0.896 235 L HN 0.214 nan 8.230 nan 0.000 0.432 236 I N 0.127 120.697 120.570 -0.000 0.000 2.163 236 I HA -0.297 3.615 4.170 -0.430 0.000 0.243 236 I C 2.753 178.871 176.117 0.001 0.000 1.085 236 I CA 1.351 62.651 61.300 0.001 0.000 1.347 236 I CB -0.434 37.567 38.000 0.002 0.000 1.044 236 I HN 0.201 nan 8.210 nan 0.000 0.408 237 A N -0.332 122.488 122.820 0.001 0.000 2.067 237 A HA -0.198 3.864 4.320 -0.430 0.000 0.219 237 A C 2.115 179.700 177.584 0.000 0.000 1.158 237 A CA 1.305 53.342 52.037 0.001 0.000 0.661 237 A CB -0.418 18.583 19.000 0.001 0.000 0.801 237 A HN 0.519 nan 8.150 nan 0.000 0.452 238 Q N -1.842 117.958 119.800 0.000 0.000 2.360 238 Q HA 0.268 4.349 4.340 -0.430 0.000 0.202 238 Q C 1.200 177.200 176.000 -0.001 0.000 0.915 238 Q CA 0.320 56.123 55.803 -0.000 0.000 0.943 238 Q CB 0.240 28.978 28.738 -0.000 0.000 1.064 238 Q HN 0.809 nan 8.270 nan 0.000 0.511 239 G N 1.054 109.854 108.800 -0.001 0.000 2.189 239 G HA2 -0.336 3.366 3.960 -0.430 0.000 0.267 239 G HA3 -0.336 3.366 3.960 -0.430 0.000 0.267 239 G C 0.803 175.702 174.900 -0.002 0.000 0.975 239 G CA 0.616 45.715 45.100 -0.002 0.000 0.644 239 G HN 0.422 nan 8.290 nan 0.000 0.537 240 I N -0.020 120.550 120.570 -0.001 0.000 2.264 240 I HA -0.072 3.840 4.170 -0.430 0.000 0.248 240 I C 1.295 177.411 176.117 -0.001 0.000 1.111 240 I CA 1.088 62.388 61.300 -0.001 0.000 1.382 240 I CB -0.117 37.883 38.000 -0.000 0.000 1.060 240 I HN 0.111 nan 8.210 nan 0.000 0.418 241 V N 1.399 121.312 119.914 -0.001 0.000 2.364 241 V HA 0.570 4.432 4.120 -0.430 0.000 0.272 241 V C 0.450 176.543 176.094 -0.002 0.000 1.036 241 V CA -0.182 62.117 62.300 -0.001 0.000 0.880 241 V CB 0.710 32.533 31.823 -0.000 0.000 0.991 241 V HN 0.322 nan 8.190 nan 0.000 0.460 242 G N 2.429 111.227 108.800 -0.004 0.000 2.798 242 G HA2 0.708 4.410 3.960 -0.430 0.000 0.286 242 G HA3 0.708 4.410 3.960 -0.430 0.000 0.286 242 G C 0.288 175.184 174.900 -0.008 0.000 1.389 242 G CA 0.178 45.275 45.100 -0.006 0.000 0.894 242 G HN 1.229 nan 8.290 nan 0.000 0.488 243 G N -0.316 108.478 108.800 -0.011 0.000 2.651 243 G HA2 0.056 3.758 3.960 -0.430 0.000 0.315 243 G HA3 0.056 3.758 3.960 -0.430 0.000 0.315 243 G C 1.414 176.305 174.900 -0.015 0.000 1.258 243 G CA 1.090 46.180 45.100 -0.017 0.000 1.002 243 G HN 1.987 nan 8.290 nan 0.000 0.551 244 G N -0.960 107.829 108.800 -0.020 0.000 2.920 244 G HA2 0.308 4.010 3.960 -0.430 0.000 0.208 244 G HA3 0.308 4.010 3.960 -0.430 0.000 0.208 244 G C 1.463 176.359 174.900 -0.008 0.000 1.159 244 G CA 1.561 46.650 45.100 -0.017 0.000 0.784 244 G HN 0.601 nan 8.290 nan 0.000 0.535 245 M N 0.336 119.932 119.600 -0.006 0.000 2.334 245 M HA 0.313 4.535 4.480 -0.430 0.000 0.266 245 M C 2.149 178.451 176.300 0.003 0.000 1.082 245 M CA 0.754 56.053 55.300 -0.001 0.000 1.141 245 M CB -0.276 32.323 32.600 -0.002 0.000 1.380 245 M HN 0.187 nan 8.290 nan 0.000 0.440 246 I N 1.297 121.869 120.570 0.003 0.000 2.091 246 I HA -0.270 3.642 4.170 -0.430 0.000 0.239 246 I C -0.569 175.557 176.117 0.014 0.000 1.061 246 I CA 1.676 62.981 61.300 0.008 0.000 1.317 246 I CB -2.088 35.916 38.000 0.008 0.000 1.031 246 I HN 0.219 nan 8.210 nan 0.000 0.401 247 P HA -0.175 nan 4.420 nan 0.000 0.218 247 P C 1.339 178.654 177.300 0.025 0.000 1.148 247 P CA 1.651 64.768 63.100 0.029 0.000 0.822 247 P CB -0.082 31.640 31.700 0.036 0.000 0.784 248 K N -0.349 120.063 120.400 0.019 0.000 2.025 248 K HA -0.061 4.001 4.320 -0.430 0.000 0.207 248 K C 2.154 178.762 176.600 0.013 0.000 1.049 248 K CA 1.175 57.472 56.287 0.018 0.000 0.933 248 K CB -0.783 31.726 32.500 0.014 0.000 0.714 248 K HN -0.052 nan 8.250 nan 0.000 0.438 249 V N 2.041 121.960 119.914 0.009 0.000 2.295 249 V HA -0.268 3.593 4.120 -0.430 0.000 0.246 249 V C 1.639 177.736 176.094 0.005 0.000 1.049 249 V CA 1.935 64.238 62.300 0.004 0.000 1.024 249 V CB -0.458 31.366 31.823 0.002 0.000 0.648 249 V HN 0.303 nan 8.190 nan 0.000 0.447 250 D N -0.537 119.869 120.400 0.010 0.000 2.133 250 D HA -0.209 4.173 4.640 -0.430 0.000 0.195 250 D C 2.208 178.515 176.300 0.012 0.000 0.997 250 D CA 1.819 55.826 54.000 0.012 0.000 0.840 250 D CB -0.603 40.209 40.800 0.019 0.000 0.947 250 D HN 0.579 nan 8.370 nan 0.000 0.452 251 C N 0.247 119.558 119.300 0.017 0.000 2.429 251 C HA -0.150 4.052 4.460 -0.430 0.000 0.277 251 C C 3.051 178.047 174.990 0.010 0.000 1.262 251 C CA 0.712 59.741 59.018 0.018 0.000 1.733 251 C CB -1.169 26.586 27.740 0.026 0.000 2.010 251 C HN 0.414 nan 8.230 nan 0.000 0.483 252 C N 0.839 120.143 119.300 0.006 0.000 2.432 252 C HA -0.064 4.138 4.460 -0.430 0.000 0.277 252 C C 2.509 177.494 174.990 -0.009 0.000 1.249 252 C CA 1.480 60.495 59.018 -0.005 0.000 1.725 252 C CB -1.458 26.274 27.740 -0.013 0.000 2.028 252 C HN 0.653 nan 8.230 nan 0.000 0.477 253 I N 0.249 120.815 120.570 -0.007 0.000 2.163 253 I HA -0.240 3.672 4.170 -0.430 0.000 0.243 253 I C 2.937 179.050 176.117 -0.006 0.000 1.085 253 I CA 1.533 62.828 61.300 -0.008 0.000 1.347 253 I CB -0.592 37.405 38.000 -0.006 0.000 1.044 253 I HN 0.309 nan 8.210 nan 0.000 0.408 254 R N 0.083 120.582 120.500 -0.003 0.000 2.120 254 R HA -0.170 3.912 4.340 -0.430 0.000 0.234 254 R C 2.479 178.778 176.300 -0.003 0.000 1.123 254 R CA 1.699 57.797 56.100 -0.003 0.000 0.975 254 R CB -0.178 30.122 30.300 0.000 0.000 0.866 254 R HN 0.256 nan 8.270 nan 0.000 0.446 255 S N 0.286 115.984 115.700 -0.002 0.000 2.377 255 S HA 0.012 4.224 4.470 -0.430 0.000 0.223 255 S C 1.976 176.573 174.600 -0.005 0.000 1.030 255 S CA 0.528 58.727 58.200 -0.002 0.000 0.970 255 S CB -0.008 63.193 63.200 0.001 0.000 0.830 255 S HN 0.258 nan 8.310 nan 0.000 0.473 256 L N 1.223 122.441 121.223 -0.009 0.000 2.083 256 L HA -0.070 4.012 4.340 -0.430 0.000 0.209 256 L C 2.816 179.682 176.870 -0.007 0.000 1.083 256 L CA 1.247 56.080 54.840 -0.011 0.000 0.752 256 L CB -0.606 41.442 42.059 -0.018 0.000 0.899 256 L HN 0.371 nan 8.230 nan 0.000 0.433 257 A N -0.721 122.095 122.820 -0.007 0.000 2.070 257 A HA -0.208 3.854 4.320 -0.430 0.000 0.220 257 A C 2.097 179.678 177.584 -0.005 0.000 1.159 257 A CA 1.266 53.300 52.037 -0.006 0.000 0.656 257 A CB -0.335 18.661 19.000 -0.006 0.000 0.800 257 A HN 0.510 nan 8.150 nan 0.000 0.453 258 Q N -1.808 117.989 119.800 -0.005 0.000 2.403 258 Q HA 0.271 4.353 4.340 -0.430 0.000 0.203 258 Q C 1.002 177.001 176.000 -0.002 0.000 0.932 258 Q CA 0.382 56.183 55.803 -0.004 0.000 0.945 258 Q CB 0.237 28.972 28.738 -0.005 0.000 1.045 258 Q HN 0.843 nan 8.270 nan 0.000 0.511 259 G N 0.019 108.819 108.800 -0.001 0.000 2.168 259 G HA2 -0.204 3.498 3.960 -0.430 0.000 0.197 259 G HA3 -0.204 3.498 3.960 -0.430 0.000 0.197 259 G C 0.085 174.988 174.900 0.006 0.000 0.997 259 G CA -0.300 44.801 45.100 0.003 0.000 0.658 259 G HN 0.171 nan 8.290 nan 0.000 0.513 260 V N 0.986 120.902 119.914 0.003 0.000 2.585 260 V HA 0.231 4.093 4.120 -0.430 0.000 0.296 260 V C 1.941 178.038 176.094 0.005 0.000 1.035 260 V CA 0.866 63.170 62.300 0.005 0.000 1.084 260 V CB 1.190 33.015 31.823 0.002 0.000 0.953 260 V HN 0.422 nan 8.190 nan 0.000 0.483 261 R N 2.782 123.292 120.500 0.015 0.000 2.075 261 R HA 0.161 4.243 4.340 -0.430 0.000 0.232 261 R C 0.575 176.878 176.300 0.004 0.000 1.126 261 R CA 1.381 57.495 56.100 0.023 0.000 0.963 261 R CB 0.058 30.390 30.300 0.053 0.000 0.858 261 R HN 0.900 nan 8.270 nan 0.000 0.435 262 A N -1.286 121.527 122.820 -0.012 0.000 2.547 262 A HA 0.767 4.829 4.320 -0.430 0.000 0.297 262 A C -1.655 175.856 177.584 -0.122 0.000 1.056 262 A CA -0.465 51.519 52.037 -0.087 0.000 0.688 262 A CB 1.780 20.730 19.000 -0.082 0.000 1.282 262 A HN 0.189 nan 8.150 nan 0.000 0.400 263 A N 1.885 124.573 122.820 -0.220 0.000 2.355 263 A HA 0.787 4.849 4.320 -0.430 0.000 0.317 263 A C -0.900 176.506 177.584 -0.296 0.000 1.094 263 A CA -0.487 51.459 52.037 -0.152 0.000 0.764 263 A CB 0.777 19.733 19.000 -0.073 0.000 1.230 263 A HN 0.833 nan 8.150 nan 0.000 0.448 264 H N 2.359 121.420 119.070 -0.015 0.000 2.589 264 H HA 0.382 4.727 4.556 -0.352 0.000 0.335 264 H C -1.077 174.248 175.328 -0.004 0.000 1.019 264 H CA -0.266 55.775 56.048 -0.012 0.000 1.213 264 H CB 1.619 31.365 29.762 -0.027 0.000 1.472 264 H HN 0.524 nan 8.280 nan 0.000 0.508 265 I N 6.064 126.690 120.570 0.094 0.000 2.306 265 I HA 0.223 4.135 4.170 -0.430 0.000 0.288 265 I C 0.554 176.710 176.117 0.065 0.000 1.036 265 I CA -0.255 61.082 61.300 0.063 0.000 1.221 265 I CB 0.336 38.355 38.000 0.033 0.000 1.385 265 I HN 0.405 nan 8.210 nan 0.000 0.472 266 I N 1.835 122.440 120.570 0.059 0.000 3.170 266 I HA 0.582 4.494 4.170 -0.430 0.000 0.312 266 I C -0.648 175.487 176.117 0.030 0.000 1.085 266 I CA -0.813 60.514 61.300 0.045 0.000 0.999 266 I CB 2.207 40.228 38.000 0.035 0.000 1.233 266 I HN 0.202 nan 8.210 nan 0.000 0.467 267 D N 2.518 122.932 120.400 0.023 0.000 2.468 267 D HA 0.268 4.650 4.640 -0.430 0.000 0.218 267 D C 1.065 177.375 176.300 0.017 0.000 1.155 267 D CA -0.040 53.971 54.000 0.017 0.000 0.924 267 D CB 1.298 42.106 40.800 0.014 0.000 1.029 267 D HN 0.822 nan 8.370 nan 0.000 0.515 268 G N 3.129 111.940 108.800 0.018 0.000 2.625 268 G HA2 -0.193 3.509 3.960 -0.430 0.000 0.214 268 G HA3 -0.193 3.509 3.960 -0.430 0.000 0.214 268 G C 1.425 176.333 174.900 0.012 0.000 1.132 268 G CA 0.008 45.122 45.100 0.022 0.000 0.782 268 G HN 0.429 nan 8.290 nan 0.000 0.538 269 R N -0.316 120.187 120.500 0.005 0.000 2.316 269 R HA 0.142 4.224 4.340 -0.430 0.000 0.202 269 R C 0.891 177.192 176.300 0.001 0.000 1.029 269 R CA 0.155 56.255 56.100 -0.000 0.000 1.018 269 R CB -0.172 30.126 30.300 -0.003 0.000 0.888 269 R HN 0.582 nan 8.270 nan 0.000 0.471 270 I N -0.689 119.885 120.570 0.006 0.000 2.441 270 I HA 0.440 4.352 4.170 -0.430 0.000 0.295 270 I C -2.721 173.398 176.117 0.004 0.000 0.994 270 I CA -3.108 58.197 61.300 0.008 0.000 1.144 270 I CB 1.878 39.886 38.000 0.015 0.000 1.314 270 I HN -0.295 nan 8.210 nan 0.000 0.445 271 P HA 0.054 nan 4.420 nan 0.000 0.265 271 P C -0.719 176.600 177.300 0.031 0.000 1.193 271 P CA 0.620 63.692 63.100 -0.045 0.000 0.765 271 P CB 0.047 31.747 31.700 -0.001 0.000 0.823 272 H N 0.809 119.874 119.070 -0.008 0.000 2.899 272 H HA -0.220 4.070 4.556 -0.443 0.000 0.282 272 H C 1.472 176.787 175.328 -0.021 0.000 1.198 272 H CA 0.653 56.687 56.048 -0.023 0.000 1.140 272 H CB -1.712 28.023 29.762 -0.046 0.000 1.317 272 H HN 0.575 nan 8.280 nan 0.000 0.375 273 A N 0.809 123.665 122.820 0.059 0.000 1.940 273 A HA -0.240 3.822 4.320 -0.430 0.000 0.221 273 A C 2.619 180.213 177.584 0.017 0.000 1.190 273 A CA 2.024 54.081 52.037 0.033 0.000 0.647 273 A CB -0.594 18.420 19.000 0.023 0.000 0.821 273 A HN 0.431 nan 8.150 nan 0.000 0.457 274 L N -0.992 120.247 121.223 0.027 0.000 1.970 274 L HA -0.212 3.870 4.340 -0.430 0.000 0.212 274 L C 2.680 179.549 176.870 -0.003 0.000 1.071 274 L CA 1.533 56.374 54.840 0.002 0.000 0.751 274 L CB -0.592 41.485 42.059 0.029 0.000 0.889 274 L HN 0.409 nan 8.230 nan 0.000 0.432 275 L N -0.992 120.268 121.223 0.062 0.000 2.083 275 L HA -0.239 3.843 4.340 -0.430 0.000 0.209 275 L C 2.583 179.488 176.870 0.057 0.000 1.083 275 L CA 0.590 55.500 54.840 0.116 0.000 0.752 275 L CB -0.460 41.599 42.059 0.000 0.000 0.899 275 L HN 0.272 nan 8.230 nan 0.000 0.433 276 L N 0.165 121.393 121.223 0.009 0.000 2.042 276 L HA -0.234 3.848 4.340 -0.430 0.000 0.210 276 L C 2.582 179.419 176.870 -0.054 0.000 1.076 276 L CA 1.763 56.591 54.840 -0.020 0.000 0.749 276 L CB -1.021 41.037 42.059 -0.002 0.000 0.893 276 L HN 0.294 nan 8.230 nan 0.000 0.432 277 E N -0.177 119.971 120.200 -0.086 0.000 2.016 277 E HA -0.149 3.942 4.350 -0.430 0.000 0.190 277 E C 2.158 178.631 176.600 -0.211 0.000 0.985 277 E CA 1.181 57.489 56.400 -0.154 0.000 0.802 277 E CB -0.141 29.422 29.700 -0.228 0.000 0.762 277 E HN 0.281 nan 8.360 nan 0.000 0.448 278 I N -0.095 120.292 120.570 -0.305 0.000 2.226 278 I HA -0.191 3.721 4.170 -0.430 0.000 0.245 278 I C 1.575 177.423 176.117 -0.449 0.000 1.100 278 I CA 1.420 62.425 61.300 -0.490 0.000 1.374 278 I CB -0.913 36.575 38.000 -0.853 0.000 1.057 278 I HN 0.107 nan 8.210 nan 0.000 0.413 279 F N 0.120 119.999 119.950 -0.118 0.000 2.678 279 F HA 0.182 4.643 4.527 -0.110 0.000 0.305 279 F C 0.788 176.110 175.800 -0.796 0.000 1.090 279 F CA -0.036 57.707 58.000 -0.428 0.000 1.272 279 F CB 0.201 39.032 39.000 -0.282 0.000 1.060 279 F HN -0.135 nan 8.300 nan 0.000 0.576 280 T N -1.289 113.085 114.554 -0.300 0.000 2.887 280 T HA 0.229 4.321 4.350 -0.430 0.000 0.292 280 T C -0.207 174.465 174.700 -0.046 0.000 1.087 280 T CA -0.620 61.355 62.100 -0.209 0.000 1.009 280 T CB 1.996 70.803 68.868 -0.102 0.000 1.203 280 T HN -0.181 nan 8.240 nan 0.000 0.518 281 D N 0.784 121.197 120.400 0.022 0.000 2.388 281 D HA 0.352 4.734 4.640 -0.430 0.000 0.221 281 D C 0.580 176.906 176.300 0.043 0.000 1.133 281 D CA -0.157 53.887 54.000 0.073 0.000 0.831 281 D CB 0.110 40.975 40.800 0.109 0.000 0.962 281 D HN 0.618 nan 8.370 nan 0.000 0.502 282 A N 0.375 123.205 122.820 0.017 0.000 2.445 282 A HA 0.486 4.547 4.320 -0.430 0.000 0.242 282 A C 1.231 178.828 177.584 0.022 0.000 1.075 282 A CA -0.047 51.999 52.037 0.014 0.000 0.777 282 A CB 0.400 19.401 19.000 0.001 0.000 1.013 282 A HN 0.163 nan 8.150 nan 0.000 0.493 283 G N 1.847 110.661 108.800 0.023 0.000 3.213 283 G HA2 0.383 4.085 3.960 -0.430 0.000 0.263 283 G HA3 0.383 4.085 3.960 -0.430 0.000 0.263 283 G C 0.608 175.523 174.900 0.024 0.000 0.829 283 G CA 0.141 45.258 45.100 0.028 0.000 1.983 283 G HN 0.863 nan 8.290 nan 0.000 0.616 284 I N -0.938 119.645 120.570 0.023 0.000 3.793 284 I HA 0.378 4.290 4.170 -0.430 0.000 0.315 284 I C 0.581 176.715 176.117 0.030 0.000 1.275 284 I CA 0.038 61.350 61.300 0.020 0.000 1.214 284 I CB -0.868 37.139 38.000 0.012 0.000 1.018 284 I HN 0.237 nan 8.210 nan 0.000 0.439 285 G N 0.365 109.191 108.800 0.044 0.000 2.428 285 G HA2 0.396 4.098 3.960 -0.430 0.000 0.304 285 G HA3 0.396 4.098 3.960 -0.430 0.000 0.304 285 G C -1.508 173.434 174.900 0.069 0.000 1.303 285 G CA -0.418 44.716 45.100 0.057 0.000 0.825 285 G HN 0.072 nan 8.290 nan 0.000 0.484 286 T N 1.245 115.838 114.554 0.065 0.000 2.779 286 T HA 0.554 4.646 4.350 -0.430 0.000 0.280 286 T C 0.074 174.794 174.700 0.033 0.000 0.987 286 T CA -0.227 61.900 62.100 0.045 0.000 0.966 286 T CB 1.346 70.225 68.868 0.019 0.000 0.933 286 T HN 0.584 nan 8.240 nan 0.000 0.442 287 M N 4.913 124.513 119.600 -0.001 0.000 2.188 287 M HA 0.525 4.747 4.480 -0.430 0.000 0.357 287 M C -1.353 174.857 176.300 -0.150 0.000 1.204 287 M CA -0.472 54.712 55.300 -0.194 0.000 1.095 287 M CB 0.272 32.767 32.600 -0.174 0.000 1.604 287 M HN 0.550 nan 8.290 nan 0.000 0.464 288 I N 6.328 126.782 120.570 -0.193 0.000 2.378 288 I HA 0.453 4.365 4.170 -0.430 0.000 0.291 288 I C -0.407 175.639 176.117 -0.118 0.000 0.992 288 I CA -1.033 60.200 61.300 -0.112 0.000 1.154 288 I CB 1.571 39.527 38.000 -0.075 0.000 1.315 288 I HN 0.530 nan 8.210 nan 0.000 0.448 289 V N 1.697 121.568 119.914 -0.073 0.000 2.919 289 V HA 0.721 4.583 4.120 -0.430 0.000 0.316 289 V C 0.781 176.856 176.094 -0.031 0.000 1.077 289 V CA -0.454 61.815 62.300 -0.053 0.000 0.977 289 V CB 1.544 33.347 31.823 -0.034 0.000 1.039 289 V HN 0.840 nan 8.190 nan 0.000 0.441 290 G N 0.989 109.776 108.800 -0.021 0.000 2.985 290 G HA2 0.215 3.917 3.960 -0.430 0.000 0.209 290 G HA3 0.215 3.917 3.960 -0.430 0.000 0.209 290 G C 0.681 175.577 174.900 -0.007 0.000 1.165 290 G CA 0.692 45.784 45.100 -0.013 0.000 0.776 290 G HN 1.121 nan 8.290 nan 0.000 0.541 291 S N -0.342 115.355 115.700 -0.005 0.000 2.505 291 S HA 0.692 4.904 4.470 -0.430 0.000 0.273 291 S C 1.224 175.823 174.600 -0.001 0.000 1.123 291 S CA 0.125 58.325 58.200 -0.001 0.000 1.006 291 S CB 0.087 63.289 63.200 0.004 0.000 1.243 291 S HN 1.163 nan 8.310 nan 0.000 0.498 292 G N 0.000 108.801 108.800 0.002 0.000 5.446 292 G HA2 0.000 3.702 3.960 -0.430 0.000 0.244 292 G HA3 0.000 3.702 3.960 -0.430 0.000 0.244 292 G CA 0.000 45.101 45.100 0.002 0.000 0.502 292 G HN 0.000 nan 8.290 nan 0.000 0.925