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 3hf2_1_B DATA FIRST_RESID 5 DATA SEQUENCE MPQPKTFGEL KNLPLLNTDK PVQALMKIAD ELGEIFKFEA PGRVTRYLSS DATA SEQUENCE QRLIKEACDE SRFDKNLSQA LKFVRDFAGD GLFTSWTHEK NWKKAHNILL DATA SEQUENCE PSFSQQAMKG YHAMMVDIAV QLVQKWERLN ADEHIEVPED MTRLTLDTIG DATA SEQUENCE LCGFNYRFNS FYRDQXXXXX XSMVRALDEX XXXXXXXXXX XXXXXXXKRQ DATA SEQUENCE FQEDIKVMND LVDKIIADRX XXXEQSDDLL THMLNGKDPE TGEPLDDENI DATA SEQUENCE RYQIITFLIA GHETTSGLLS FALYFLVKNP HVLQKAAEEA ARVLVDPVPS DATA SEQUENCE YKQVKQLKYV GMVLNEALRL WPTAPAFSLY AKEDTVLGGE YPLEKGDELM DATA SEQUENCE VLIPQLHRDK TIWGDDVEEF RPERFENPSA IPQHAFKPFG NGQRACPGQQ DATA SEQUENCE FALHEATLVL GMMLKHFDFE DHTNYELDIK ETLTLKPEGF VVKAKSKKIP DATA SEQUENCE L 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.370 176.300 0.116 0.000 1.140 5 M CA 0.000 55.399 55.300 0.165 0.000 0.988 5 M CB 0.000 32.652 32.600 0.087 0.000 1.302 6 P HA 0.210 nan 4.420 nan 0.000 0.269 6 P C -1.883 175.494 177.300 0.127 0.000 1.217 6 P CA -0.012 63.150 63.100 0.103 0.000 0.783 6 P CB 0.480 32.245 31.700 0.108 0.000 0.898 7 Q N 1.464 121.306 119.800 0.070 0.000 2.320 7 Q HA 0.382 4.723 4.340 0.001 0.000 0.272 7 Q C -2.816 173.162 176.000 -0.037 0.000 1.023 7 Q CA -1.723 54.120 55.803 0.067 0.000 0.855 7 Q CB 2.017 30.786 28.738 0.052 0.000 1.367 7 Q HN 0.228 nan 8.270 nan 0.000 0.406 8 P HA 0.102 nan 4.420 nan 0.000 0.277 8 P C -1.184 176.051 177.300 -0.109 0.000 1.276 8 P CA -0.380 62.628 63.100 -0.154 0.000 0.788 8 P CB 0.480 32.047 31.700 -0.223 0.000 1.114 9 K N -0.285 120.048 120.400 -0.112 0.000 2.489 9 K HA 0.181 4.502 4.320 0.001 0.000 0.278 9 K C 0.093 176.607 176.600 -0.142 0.000 1.000 9 K CA -0.101 56.096 56.287 -0.151 0.000 1.012 9 K CB -0.526 31.853 32.500 -0.201 0.000 0.903 9 K HN 0.532 nan 8.250 nan 0.000 0.485 10 T N -0.615 113.828 114.554 -0.186 0.000 2.952 10 T HA 0.484 4.835 4.350 0.001 0.000 0.286 10 T C -0.304 174.261 174.700 -0.224 0.000 1.024 10 T CA -0.869 61.181 62.100 -0.083 0.000 1.029 10 T CB 0.512 69.344 68.868 -0.061 0.000 1.094 10 T HN 0.487 nan 8.240 nan 0.000 0.515 11 F N 1.059 120.969 119.950 -0.066 0.000 2.597 11 F HA 0.561 5.088 4.527 0.000 0.000 0.336 11 F C 1.512 177.292 175.800 -0.034 0.000 1.432 11 F CA -0.138 57.836 58.000 -0.044 0.000 1.120 11 F CB 0.177 39.154 39.000 -0.038 0.000 1.253 11 F HN 1.259 nan 8.300 nan 0.000 0.546 12 G N 1.824 110.662 108.800 0.065 0.000 2.583 12 G HA2 -0.420 3.540 3.960 0.001 0.000 0.292 12 G HA3 -0.420 3.540 3.960 0.001 0.000 0.292 12 G C 1.274 176.203 174.900 0.050 0.000 1.203 12 G CA 0.667 45.793 45.100 0.043 0.000 0.987 12 G HN 0.579 nan 8.290 nan 0.000 0.554 13 E N 0.708 120.934 120.200 0.045 0.000 2.409 13 E HA 0.153 4.503 4.350 0.001 0.000 0.198 13 E C 2.359 178.982 176.600 0.039 0.000 1.024 13 E CA 1.282 57.702 56.400 0.035 0.000 0.861 13 E CB -0.146 29.570 29.700 0.027 0.000 0.788 13 E HN 0.537 nan 8.360 nan 0.000 0.521 14 L N 0.380 121.639 121.223 0.060 0.000 2.558 14 L HA 0.126 4.467 4.340 0.001 0.000 0.225 14 L C 0.833 177.725 176.870 0.036 0.000 1.128 14 L CA 0.119 54.983 54.840 0.040 0.000 0.868 14 L CB -0.416 41.654 42.059 0.017 0.000 1.006 14 L HN 0.076 nan 8.230 nan 0.000 0.454 15 K N -0.064 120.372 120.400 0.059 0.000 1.779 15 K HA -0.366 3.955 4.320 0.001 0.000 0.128 15 K C 0.689 177.304 176.600 0.024 0.000 1.288 15 K CA 2.127 58.425 56.287 0.018 0.000 0.398 15 K CB -0.916 31.564 32.500 -0.033 0.000 0.609 15 K HN 0.210 nan 8.250 nan 0.000 0.874 16 N N 0.612 119.193 118.700 -0.200 0.000 2.422 16 N HA 0.052 4.792 4.740 0.001 0.000 0.181 16 N C 1.360 176.693 175.510 -0.295 0.000 1.080 16 N CA 0.224 53.033 53.050 -0.402 0.000 0.893 16 N CB 0.051 37.818 38.487 -1.200 0.000 0.973 16 N HN 0.231 nan 8.380 nan 0.000 0.456 17 L N 1.930 123.082 121.223 -0.119 0.000 2.051 17 L HA -0.129 4.212 4.340 0.001 0.000 0.214 17 L C -0.981 175.852 176.870 -0.061 0.000 1.076 17 L CA 2.088 56.962 54.840 0.058 0.000 0.758 17 L CB -0.967 41.117 42.059 0.042 0.000 0.890 17 L HN 0.084 nan 8.230 nan 0.000 0.433 18 P HA -0.135 nan 4.420 nan 0.000 0.222 18 P C 1.907 178.987 177.300 -0.366 0.000 1.147 18 P CA 1.087 63.850 63.100 -0.561 0.000 0.790 18 P CB -0.071 30.825 31.700 -1.341 0.000 0.780 19 L N -1.695 119.426 121.223 -0.170 0.000 2.261 19 L HA -0.136 4.204 4.340 0.001 0.000 0.216 19 L C 1.933 178.854 176.870 0.084 0.000 1.114 19 L CA 1.099 55.977 54.840 0.064 0.000 0.777 19 L CB -0.693 41.501 42.059 0.224 0.000 0.910 19 L HN 0.047 nan 8.230 nan 0.000 0.440 20 L N -0.782 120.499 121.223 0.097 0.000 2.607 20 L HA 0.063 4.404 4.340 0.001 0.000 0.228 20 L C 0.843 177.714 176.870 0.002 0.000 1.123 20 L CA -0.143 54.726 54.840 0.048 0.000 0.890 20 L CB -0.191 41.898 42.059 0.050 0.000 1.103 20 L HN 0.176 nan 8.230 nan 0.000 0.468 21 N N 1.320 120.003 118.700 -0.028 0.000 3.050 21 N HA 0.037 4.778 4.740 0.001 0.000 0.289 21 N C -0.499 174.993 175.510 -0.030 0.000 1.209 21 N CA 0.367 53.393 53.050 -0.040 0.000 1.154 21 N CB 0.004 38.447 38.487 -0.073 0.000 1.444 21 N HN 0.026 nan 8.380 nan 0.000 0.529 22 T N -0.645 113.900 114.554 -0.016 0.000 2.840 22 T HA 0.193 4.543 4.350 0.001 0.000 0.317 22 T C 0.121 174.816 174.700 -0.009 0.000 1.401 22 T CA -0.613 61.481 62.100 -0.011 0.000 1.028 22 T CB 0.825 69.690 68.868 -0.005 0.000 1.317 22 T HN 0.065 nan 8.240 nan 0.000 0.495 23 D N 1.430 121.824 120.400 -0.010 0.000 2.219 23 D HA 0.065 4.705 4.640 0.001 0.000 0.205 23 D C 0.346 176.639 176.300 -0.012 0.000 0.970 23 D CA 1.128 55.122 54.000 -0.011 0.000 0.851 23 D CB 0.312 41.103 40.800 -0.015 0.000 0.943 23 D HN 0.433 nan 8.370 nan 0.000 0.488 24 K N 0.550 120.943 120.400 -0.012 0.000 2.877 24 K HA 0.168 4.488 4.320 0.001 0.000 0.176 24 K C -1.968 174.629 176.600 -0.005 0.000 1.075 24 K CA -1.158 55.123 56.287 -0.011 0.000 0.939 24 K CB 2.330 34.818 32.500 -0.019 0.000 1.237 24 K HN -0.078 nan 8.250 nan 0.000 0.607 25 P HA -0.135 nan 4.420 nan 0.000 0.216 25 P C 1.398 178.684 177.300 -0.025 0.000 1.153 25 P CA 0.820 63.907 63.100 -0.021 0.000 0.844 25 P CB 0.276 31.957 31.700 -0.033 0.000 0.787 26 V N 0.411 120.324 119.914 -0.002 0.000 2.343 26 V HA -0.244 3.876 4.120 0.001 0.000 0.247 26 V C 2.811 178.932 176.094 0.045 0.000 1.051 26 V CA 1.919 64.230 62.300 0.019 0.000 1.036 26 V CB -1.410 30.444 31.823 0.052 0.000 0.654 26 V HN 0.120 nan 8.190 nan 0.000 0.451 27 Q N -0.317 119.518 119.800 0.058 0.000 2.079 27 Q HA -0.109 4.232 4.340 0.001 0.000 0.200 27 Q C 2.454 178.479 176.000 0.042 0.000 0.974 27 Q CA 1.602 57.454 55.803 0.081 0.000 0.840 27 Q CB -0.457 28.321 28.738 0.066 0.000 0.898 27 Q HN 0.664 nan 8.270 nan 0.000 0.430 28 A N 0.996 123.825 122.820 0.013 0.000 1.892 28 A HA -0.226 4.094 4.320 0.001 0.000 0.218 28 A C 2.059 179.629 177.584 -0.023 0.000 1.188 28 A CA 1.503 53.538 52.037 -0.003 0.000 0.631 28 A CB -0.863 18.137 19.000 -0.001 0.000 0.822 28 A HN 0.328 nan 8.150 nan 0.000 0.447 29 L N -1.348 119.854 121.223 -0.036 0.000 2.141 29 L HA -0.188 4.152 4.340 0.001 0.000 0.209 29 L C 2.848 179.733 176.870 0.025 0.000 1.094 29 L CA 1.351 56.164 54.840 -0.045 0.000 0.763 29 L CB -0.465 41.493 42.059 -0.167 0.000 0.908 29 L HN 0.425 nan 8.230 nan 0.000 0.437 30 M N -0.699 118.920 119.600 0.032 0.000 2.117 30 M HA -0.237 4.243 4.480 0.001 0.000 0.262 30 M C 2.375 178.689 176.300 0.024 0.000 1.065 30 M CA 1.725 57.052 55.300 0.045 0.000 1.114 30 M CB -0.387 32.250 32.600 0.062 0.000 1.361 30 M HN 0.093 nan 8.290 nan 0.000 0.408 31 K N 0.875 121.279 120.400 0.006 0.000 2.026 31 K HA -0.130 4.191 4.320 0.001 0.000 0.208 31 K C 1.790 178.346 176.600 -0.073 0.000 1.048 31 K CA 1.468 57.745 56.287 -0.017 0.000 0.929 31 K CB -0.264 32.229 32.500 -0.012 0.000 0.713 31 K HN 0.296 nan 8.250 nan 0.000 0.439 32 I N 0.861 121.346 120.570 -0.141 0.000 2.208 32 I HA -0.313 3.858 4.170 0.001 0.000 0.245 32 I C 2.427 178.353 176.117 -0.318 0.000 1.097 32 I CA 1.348 62.449 61.300 -0.333 0.000 1.363 32 I CB -0.357 37.277 38.000 -0.611 0.000 1.051 32 I HN 0.183 nan 8.210 nan 0.000 0.413 33 A N 0.196 122.972 122.820 -0.072 0.000 1.933 33 A HA -0.243 4.077 4.320 0.001 0.000 0.218 33 A C 1.984 179.601 177.584 0.056 0.000 1.175 33 A CA 1.987 54.117 52.037 0.155 0.000 0.628 33 A CB -0.564 18.594 19.000 0.264 0.000 0.814 33 A HN 0.349 nan 8.150 nan 0.000 0.444 34 D N -0.207 120.200 120.400 0.012 0.000 2.123 34 D HA -0.139 4.501 4.640 0.001 0.000 0.196 34 D C 1.955 178.250 176.300 -0.008 0.000 0.992 34 D CA 1.589 55.593 54.000 0.007 0.000 0.833 34 D CB -0.263 40.537 40.800 -0.000 0.000 0.954 34 D HN 0.684 nan 8.370 nan 0.000 0.455 35 E N -0.319 119.855 120.200 -0.044 0.000 2.112 35 E HA -0.001 4.350 4.350 0.001 0.000 0.190 35 E C 2.004 178.580 176.600 -0.041 0.000 0.979 35 E CA 0.487 56.855 56.400 -0.052 0.000 0.814 35 E CB 0.179 29.828 29.700 -0.086 0.000 0.762 35 E HN 0.268 nan 8.360 nan 0.000 0.460 36 L N -0.791 120.404 121.223 -0.047 0.000 2.609 36 L HA 0.300 4.640 4.340 0.001 0.000 0.230 36 L C 1.086 178.004 176.870 0.080 0.000 1.087 36 L CA 0.118 54.959 54.840 0.002 0.000 0.874 36 L CB 0.269 42.300 42.059 -0.046 0.000 1.114 36 L HN 0.205 nan 8.230 nan 0.000 0.488 37 G N 1.655 110.511 108.800 0.094 0.000 2.512 37 G HA2 -0.260 3.701 3.960 0.001 0.000 0.210 37 G HA3 -0.260 3.701 3.960 0.001 0.000 0.210 37 G C 0.533 175.511 174.900 0.131 0.000 1.295 37 G CA 0.080 45.241 45.100 0.101 0.000 0.934 37 G HN 0.404 nan 8.290 nan 0.000 0.554 38 E N -0.553 119.700 120.200 0.089 0.000 2.267 38 E HA 0.068 4.418 4.350 0.001 0.000 0.197 38 E C 1.237 177.834 176.600 -0.006 0.000 0.998 38 E CA 1.445 57.875 56.400 0.049 0.000 0.830 38 E CB 0.621 30.347 29.700 0.044 0.000 0.751 38 E HN 0.926 nan 8.360 nan 0.000 0.491 39 I N 0.149 120.722 120.570 0.006 0.000 2.680 39 I HA 0.383 4.553 4.170 0.001 0.000 0.291 39 I C -1.755 174.384 176.117 0.036 0.000 1.244 39 I CA -1.295 59.928 61.300 -0.127 0.000 1.042 39 I CB 1.477 39.264 38.000 -0.356 0.000 1.277 39 I HN 0.053 nan 8.210 nan 0.000 0.423 40 F N 4.407 124.340 119.950 -0.028 0.000 2.601 40 F HA 0.639 5.167 4.527 0.002 0.000 0.309 40 F C -1.024 174.821 175.800 0.075 0.000 1.089 40 F CA -1.165 56.846 58.000 0.017 0.000 0.940 40 F CB 1.023 40.051 39.000 0.047 0.000 1.273 40 F HN 0.268 nan 8.300 nan 0.000 0.450 41 K N 2.126 122.678 120.400 0.253 0.000 2.339 41 K HA 0.386 4.707 4.320 0.001 0.000 0.286 41 K C -1.775 175.059 176.600 0.390 0.000 1.050 41 K CA -0.088 56.322 56.287 0.205 0.000 0.956 41 K CB 0.409 32.986 32.500 0.128 0.000 0.990 41 K HN 0.662 nan 8.250 nan 0.000 0.475 42 F N 3.463 123.554 119.950 0.235 0.000 2.449 42 F HA 0.335 4.862 4.527 0.001 0.000 0.342 42 F C -0.617 175.278 175.800 0.158 0.000 1.127 42 F CA -0.532 57.635 58.000 0.278 0.000 0.975 42 F CB 1.325 40.596 39.000 0.451 0.000 1.146 42 F HN 0.557 nan 8.300 nan 0.000 0.444 43 E N 3.946 124.071 120.200 -0.126 0.000 2.195 43 E HA 0.779 5.130 4.350 0.001 0.000 0.271 43 E C -1.219 175.335 176.600 -0.076 0.000 0.923 43 E CA -0.945 55.441 56.400 -0.025 0.000 0.790 43 E CB 1.882 31.558 29.700 -0.039 0.000 1.155 43 E HN 0.716 nan 8.360 nan 0.000 0.402 44 A N 3.450 126.317 122.820 0.077 0.000 2.479 44 A HA 0.732 5.053 4.320 0.001 0.000 0.296 44 A C -2.671 174.947 177.584 0.057 0.000 1.121 44 A CA -1.780 50.307 52.037 0.085 0.000 0.743 44 A CB 1.109 20.220 19.000 0.184 0.000 1.323 44 A HN 0.384 nan 8.150 nan 0.000 0.415 45 P HA 0.375 nan 4.420 nan 0.000 0.271 45 P C 0.925 178.251 177.300 0.043 0.000 1.220 45 P CA 1.609 64.732 63.100 0.038 0.000 0.768 45 P CB 0.916 32.635 31.700 0.032 0.000 0.848 46 G N 2.527 111.350 108.800 0.037 0.000 2.284 46 G HA2 -0.240 3.720 3.960 0.001 0.000 0.247 46 G HA3 -0.240 3.720 3.960 0.001 0.000 0.247 46 G C 0.079 175.002 174.900 0.038 0.000 1.012 46 G CA 0.348 45.469 45.100 0.035 0.000 0.618 46 G HN 0.857 nan 8.290 nan 0.000 0.521 47 R N -1.705 118.826 120.500 0.051 0.000 2.739 47 R HA 0.852 5.193 4.340 0.001 0.000 0.271 47 R C -1.655 174.694 176.300 0.082 0.000 1.010 47 R CA -0.577 55.557 56.100 0.057 0.000 0.897 47 R CB 2.220 32.551 30.300 0.052 0.000 1.236 47 R HN 0.901 nan 8.270 nan 0.000 0.466 48 V N 0.390 120.349 119.914 0.075 0.000 2.888 48 V HA 0.725 4.845 4.120 0.001 0.000 0.309 48 V C -1.430 174.702 176.094 0.065 0.000 1.114 48 V CA -0.128 62.228 62.300 0.094 0.000 0.940 48 V CB 2.425 34.288 31.823 0.067 0.000 1.021 48 V HN 1.005 nan 8.190 nan 0.000 0.426 49 T N 5.154 119.758 114.554 0.084 0.000 2.812 49 T HA 0.726 5.076 4.350 0.001 0.000 0.294 49 T C -1.333 173.317 174.700 -0.083 0.000 1.159 49 T CA -0.684 61.380 62.100 -0.061 0.000 1.008 49 T CB 1.727 70.466 68.868 -0.215 0.000 1.289 49 T HN 0.788 nan 8.240 nan 0.000 0.514 50 R N 1.224 121.568 120.500 -0.259 0.000 2.476 50 R HA 0.479 4.819 4.340 0.001 0.000 0.305 50 R C -1.575 174.420 176.300 -0.509 0.000 0.965 50 R CA -0.570 55.360 56.100 -0.283 0.000 0.867 50 R CB 1.280 31.441 30.300 -0.233 0.000 1.176 50 R HN 0.504 nan 8.270 nan 0.000 0.447 51 Y N 3.004 122.916 120.300 -0.648 0.000 2.350 51 Y HA 0.306 4.856 4.550 0.001 0.000 0.340 51 Y C -0.260 175.256 175.900 -0.640 0.000 1.006 51 Y CA -0.561 57.070 58.100 -0.782 0.000 1.166 51 Y CB 0.913 38.576 38.460 -1.327 0.000 1.168 51 Y HN 0.256 nan 8.280 nan 0.000 0.502 52 L N 2.307 123.324 121.223 -0.343 0.000 2.322 52 L HA 0.418 4.758 4.340 0.001 0.000 0.281 52 L C 0.566 177.331 176.870 -0.175 0.000 1.014 52 L CA 0.354 55.036 54.840 -0.263 0.000 0.815 52 L CB 1.946 43.822 42.059 -0.305 0.000 1.247 52 L HN 0.647 nan 8.230 nan 0.000 0.421 53 S N -0.948 114.696 115.700 -0.093 0.000 2.628 53 S HA 0.117 4.588 4.470 0.001 0.000 0.246 53 S C 0.339 174.941 174.600 0.004 0.000 1.062 53 S CA -0.141 58.039 58.200 -0.033 0.000 1.028 53 S CB 0.541 63.757 63.200 0.027 0.000 0.985 53 S HN 0.681 nan 8.310 nan 0.000 0.551 54 S N 1.340 117.042 115.700 0.003 0.000 2.578 54 S HA 0.385 4.855 4.470 0.001 0.000 0.283 54 S C 0.756 175.380 174.600 0.040 0.000 1.195 54 S CA -0.568 57.654 58.200 0.038 0.000 1.050 54 S CB 1.429 64.653 63.200 0.039 0.000 1.012 54 S HN 0.128 nan 8.310 nan 0.000 0.511 55 Q N 1.675 121.521 119.800 0.076 0.000 2.152 55 Q HA -0.223 4.118 4.340 0.001 0.000 0.206 55 Q C 2.082 178.116 176.000 0.057 0.000 0.985 55 Q CA 1.642 57.495 55.803 0.084 0.000 0.863 55 Q CB -0.249 28.540 28.738 0.086 0.000 0.904 55 Q HN 0.899 nan 8.270 nan 0.000 0.422 56 R N -0.216 120.309 120.500 0.043 0.000 2.091 56 R HA -0.128 4.213 4.340 0.001 0.000 0.238 56 R C 2.366 178.685 176.300 0.032 0.000 1.136 56 R CA 1.463 57.587 56.100 0.040 0.000 0.959 56 R CB -0.123 30.201 30.300 0.041 0.000 0.856 56 R HN 0.310 nan 8.270 nan 0.000 0.437 57 L N -0.355 120.875 121.223 0.010 0.000 2.249 57 L HA 0.034 4.375 4.340 0.001 0.000 0.207 57 L C 2.274 179.096 176.870 -0.080 0.000 1.090 57 L CA 0.362 55.189 54.840 -0.022 0.000 0.802 57 L CB -0.132 41.902 42.059 -0.041 0.000 0.947 57 L HN 0.152 nan 8.230 nan 0.000 0.453 58 I N 0.909 121.433 120.570 -0.077 0.000 2.493 58 I HA -0.269 3.902 4.170 0.001 0.000 0.254 58 I C 2.612 178.663 176.117 -0.110 0.000 1.160 58 I CA 1.205 62.433 61.300 -0.119 0.000 1.445 58 I CB -0.177 37.778 38.000 -0.076 0.000 1.086 58 I HN 0.323 nan 8.210 nan 0.000 0.433 59 K N 0.889 121.277 120.400 -0.019 0.000 2.211 59 K HA -0.151 4.170 4.320 0.001 0.000 0.203 59 K C 1.458 178.029 176.600 -0.049 0.000 1.050 59 K CA 1.313 57.608 56.287 0.013 0.000 0.945 59 K CB -0.239 32.375 32.500 0.189 0.000 0.732 59 K HN 0.390 nan 8.250 nan 0.000 0.451 60 E N 0.975 121.162 120.200 -0.022 0.000 2.112 60 E HA -0.041 4.309 4.350 0.001 0.000 0.190 60 E C 2.171 178.787 176.600 0.027 0.000 0.979 60 E CA 0.726 57.154 56.400 0.047 0.000 0.814 60 E CB -0.065 29.689 29.700 0.090 0.000 0.762 60 E HN 0.477 nan 8.360 nan 0.000 0.460 61 A N 0.835 123.507 122.820 -0.246 0.000 1.978 61 A HA -0.181 4.139 4.320 0.001 0.000 0.220 61 A C 2.211 179.663 177.584 -0.219 0.000 1.170 61 A CA 1.005 52.699 52.037 -0.572 0.000 0.636 61 A CB -0.665 17.983 19.000 -0.586 0.000 0.810 61 A HN 0.340 nan 8.150 nan 0.000 0.448 62 C N 0.337 119.502 119.300 -0.225 0.000 2.576 62 C HA 0.077 4.537 4.460 0.001 0.000 0.267 62 C C 0.873 175.789 174.990 -0.123 0.000 1.364 62 C CA -0.447 58.411 59.018 -0.267 0.000 1.723 62 C CB -1.417 25.846 27.740 -0.796 0.000 1.778 62 C HN 0.545 nan 8.230 nan 0.000 0.572 63 D N 1.501 121.912 120.400 0.018 0.000 2.342 63 D HA 0.002 4.643 4.640 0.001 0.000 0.260 63 D C 1.024 177.379 176.300 0.092 0.000 1.278 63 D CA 0.384 54.438 54.000 0.089 0.000 0.910 63 D CB 0.387 41.259 40.800 0.120 0.000 1.079 63 D HN 0.467 nan 8.370 nan 0.000 0.496 64 E N 1.382 121.612 120.200 0.050 0.000 2.347 64 E HA -0.124 4.226 4.350 0.001 0.000 0.196 64 E C 1.693 178.276 176.600 -0.029 0.000 1.008 64 E CA 0.588 56.995 56.400 0.012 0.000 0.852 64 E CB 0.211 29.920 29.700 0.015 0.000 0.783 64 E HN 0.529 nan 8.360 nan 0.000 0.505 65 S N 0.338 116.022 115.700 -0.027 0.000 2.461 65 S HA -0.002 4.469 4.470 0.001 0.000 0.228 65 S C 1.814 176.328 174.600 -0.145 0.000 1.005 65 S CA 0.249 58.412 58.200 -0.061 0.000 0.942 65 S CB 0.123 63.302 63.200 -0.035 0.000 0.776 65 S HN 0.135 nan 8.310 nan 0.000 0.514 66 R N -0.790 119.589 120.500 -0.201 0.000 2.225 66 R HA 0.419 4.760 4.340 0.001 0.000 0.194 66 R C -0.740 175.011 176.300 -0.915 0.000 0.957 66 R CA 0.342 56.130 56.100 -0.521 0.000 1.042 66 R CB 0.298 30.275 30.300 -0.538 0.000 1.004 66 R HN 0.382 nan 8.270 nan 0.000 0.509 67 F N -0.417 119.438 119.950 -0.158 0.000 2.588 67 F HA 0.347 4.872 4.527 -0.004 0.000 0.310 67 F C -0.482 175.134 175.800 -0.307 0.000 1.082 67 F CA -1.392 56.458 58.000 -0.251 0.000 0.929 67 F CB 1.950 40.840 39.000 -0.183 0.000 1.254 67 F HN -0.251 nan 8.300 nan 0.000 0.455 68 D N 0.802 120.995 120.400 -0.345 0.000 2.523 68 D HA 0.268 4.908 4.640 0.001 0.000 0.236 68 D C -1.156 175.008 176.300 -0.226 0.000 1.094 68 D CA -0.848 52.948 54.000 -0.339 0.000 0.942 68 D CB 1.940 42.482 40.800 -0.430 0.000 1.447 68 D HN 0.502 nan 8.370 nan 0.000 0.479 69 K N 1.526 121.867 120.400 -0.099 0.000 2.448 69 K HA 0.109 4.429 4.320 0.001 0.000 0.278 69 K C -0.561 176.137 176.600 0.163 0.000 1.009 69 K CA -0.116 56.150 56.287 -0.035 0.000 0.995 69 K CB 0.290 32.684 32.500 -0.178 0.000 0.917 69 K HN 0.372 nan 8.250 nan 0.000 0.481 70 N N 3.661 122.437 118.700 0.127 0.000 2.370 70 N HA 0.256 4.997 4.740 0.001 0.000 0.303 70 N C -1.309 174.029 175.510 -0.287 0.000 1.103 70 N CA -0.714 52.431 53.050 0.157 0.000 0.848 70 N CB 0.905 39.556 38.487 0.273 0.000 1.235 70 N HN 0.506 nan 8.380 nan 0.000 0.496 71 L N 2.560 123.371 121.223 -0.685 0.000 2.325 71 L HA 0.282 4.623 4.340 0.001 0.000 0.284 71 L C 0.898 177.579 176.870 -0.315 0.000 1.089 71 L CA -0.660 53.789 54.840 -0.651 0.000 0.836 71 L CB 0.410 41.889 42.059 -0.968 0.000 1.184 71 L HN 0.688 nan 8.230 nan 0.000 0.444 72 S N 1.897 117.429 115.700 -0.279 0.000 2.598 72 S HA -0.054 4.416 4.470 0.001 0.000 0.256 72 S C 0.893 175.342 174.600 -0.252 0.000 1.350 72 S CA -0.261 57.804 58.200 -0.225 0.000 0.984 72 S CB 0.956 64.022 63.200 -0.223 0.000 0.930 72 S HN 0.640 nan 8.310 nan 0.000 0.577 73 Q N 0.860 120.497 119.800 -0.272 0.000 2.061 73 Q HA -0.036 4.305 4.340 0.001 0.000 0.204 73 Q C 2.391 178.031 176.000 -0.599 0.000 0.984 73 Q CA 2.364 57.902 55.803 -0.441 0.000 0.846 73 Q CB -1.221 27.279 28.738 -0.397 0.000 0.902 73 Q HN 0.900 nan 8.270 nan 0.000 0.421 74 A N -0.088 122.506 122.820 -0.377 0.000 1.877 74 A HA -0.162 4.159 4.320 0.001 0.000 0.216 74 A C 2.085 179.554 177.584 -0.193 0.000 1.186 74 A CA 1.481 53.365 52.037 -0.256 0.000 0.620 74 A CB -0.823 18.094 19.000 -0.138 0.000 0.822 74 A HN 0.441 nan 8.150 nan 0.000 0.443 75 L N -0.856 120.222 121.223 -0.242 0.000 2.141 75 L HA -0.171 4.169 4.340 0.001 0.000 0.209 75 L C 2.501 179.243 176.870 -0.214 0.000 1.094 75 L CA 1.364 56.041 54.840 -0.272 0.000 0.763 75 L CB -0.425 41.380 42.059 -0.424 0.000 0.908 75 L HN 0.402 nan 8.230 nan 0.000 0.437 76 K N -0.470 119.820 120.400 -0.183 0.000 2.147 76 K HA -0.135 4.186 4.320 0.001 0.000 0.205 76 K C 1.976 178.722 176.600 0.243 0.000 1.049 76 K CA 1.179 57.455 56.287 -0.018 0.000 0.936 76 K CB -0.054 32.448 32.500 0.004 0.000 0.722 76 K HN 0.159 nan 8.250 nan 0.000 0.446 77 F N 0.296 120.217 119.950 -0.048 0.000 2.335 77 F HA -0.052 4.476 4.527 0.001 0.000 0.296 77 F C 2.204 178.008 175.800 0.006 0.000 1.091 77 F CA 0.174 58.183 58.000 0.015 0.000 1.399 77 F CB -0.915 38.096 39.000 0.017 0.000 1.067 77 F HN -0.266 nan 8.300 nan 0.000 0.520 78 V N 0.097 120.031 119.914 0.034 0.000 2.515 78 V HA -0.217 3.903 4.120 0.001 0.000 0.250 78 V C 2.524 178.266 176.094 -0.587 0.000 1.058 78 V CA 1.420 63.474 62.300 -0.410 0.000 1.064 78 V CB -0.729 30.942 31.823 -0.253 0.000 0.675 78 V HN 0.207 nan 8.190 nan 0.000 0.461 79 R N 0.176 120.514 120.500 -0.269 0.000 2.211 79 R HA -0.203 4.137 4.340 0.001 0.000 0.240 79 R C 1.832 178.021 176.300 -0.185 0.000 1.144 79 R CA 1.518 57.469 56.100 -0.248 0.000 0.992 79 R CB -0.293 29.913 30.300 -0.158 0.000 0.869 79 R HN 0.542 nan 8.270 nan 0.000 0.462 80 D N -0.308 120.070 120.400 -0.036 0.000 2.178 80 D HA -0.174 4.466 4.640 0.001 0.000 0.201 80 D C 1.371 177.744 176.300 0.121 0.000 0.980 80 D CA 1.343 55.410 54.000 0.111 0.000 0.842 80 D CB -0.062 40.957 40.800 0.365 0.000 0.948 80 D HN 0.447 nan 8.370 nan 0.000 0.472 81 F N -1.438 118.536 119.950 0.040 0.000 2.712 81 F HA 0.550 5.078 4.527 0.001 0.000 0.297 81 F C 1.917 177.772 175.800 0.092 0.000 1.114 81 F CA -0.220 57.807 58.000 0.044 0.000 1.305 81 F CB -0.392 38.612 39.000 0.007 0.000 1.086 81 F HN -0.113 nan 8.300 nan 0.000 0.599 82 A N 0.836 123.469 122.820 -0.313 0.000 2.132 82 A HA 0.550 4.870 4.320 0.001 0.000 0.213 82 A C 1.871 179.126 177.584 -0.547 0.000 1.154 82 A CA 0.732 52.632 52.037 -0.229 0.000 0.753 82 A CB -1.237 17.622 19.000 -0.235 0.000 0.826 82 A HN 0.811 nan 8.150 nan 0.000 0.469 83 G N 0.985 109.293 108.800 -0.821 0.000 2.564 83 G HA2 -0.331 3.629 3.960 0.001 0.000 0.273 83 G HA3 -0.331 3.629 3.960 0.001 0.000 0.273 83 G C 0.046 174.548 174.900 -0.664 0.000 1.242 83 G CA 0.428 44.741 45.100 -1.313 0.000 0.951 83 G HN 0.945 nan 8.290 nan 0.000 0.564 84 D N 1.483 121.574 120.400 -0.514 0.000 2.690 84 D HA 0.449 5.089 4.640 0.001 0.000 0.236 84 D C 1.144 177.422 176.300 -0.037 0.000 1.218 84 D CA 0.777 54.693 54.000 -0.141 0.000 0.829 84 D CB -0.549 40.253 40.800 0.003 0.000 1.009 84 D HN 0.896 nan 8.370 nan 0.000 0.482 85 G N -0.128 108.619 108.800 -0.089 0.000 2.667 85 G HA2 0.184 4.144 3.960 0.001 0.000 0.250 85 G HA3 0.184 4.144 3.960 0.001 0.000 0.250 85 G C 1.010 175.959 174.900 0.082 0.000 1.212 85 G CA -0.673 44.438 45.100 0.019 0.000 0.874 85 G HN 0.291 nan 8.290 nan 0.000 0.561 86 L N -0.391 120.915 121.223 0.137 0.000 2.083 86 L HA -0.060 4.280 4.340 0.001 0.000 0.209 86 L C 2.473 179.533 176.870 0.317 0.000 1.083 86 L CA 0.848 55.849 54.840 0.268 0.000 0.752 86 L CB -0.312 41.891 42.059 0.241 0.000 0.899 86 L HN 0.552 nan 8.230 nan 0.000 0.433 87 F N 0.793 120.769 119.950 0.043 0.000 2.186 87 F HA -0.158 4.369 4.527 -0.001 0.000 0.299 87 F C 2.308 178.040 175.800 -0.114 0.000 1.090 87 F CA 1.674 59.664 58.000 -0.017 0.000 1.307 87 F CB -0.180 38.807 39.000 -0.021 0.000 1.019 87 F HN 0.082 nan 8.300 nan 0.000 0.489 88 T N -2.393 112.110 114.554 -0.086 0.000 3.174 88 T HA 0.287 4.638 4.350 0.001 0.000 0.269 88 T C 0.384 174.893 174.700 -0.319 0.000 1.017 88 T CA 0.142 62.062 62.100 -0.301 0.000 0.899 88 T CB -0.797 67.916 68.868 -0.259 0.000 1.077 88 T HN 0.165 nan 8.240 nan 0.000 0.552 89 S N -0.003 115.578 115.700 -0.198 0.000 2.608 89 S HA 0.684 5.154 4.470 0.001 0.000 0.291 89 S C -0.662 173.747 174.600 -0.319 0.000 1.146 89 S CA -1.121 56.983 58.200 -0.160 0.000 1.043 89 S CB 0.741 63.990 63.200 0.081 0.000 1.037 89 S HN 0.488 nan 8.310 nan 0.000 0.520 90 W N 0.882 122.034 121.300 -0.248 0.000 2.251 90 W HA 0.338 4.997 4.660 -0.001 0.000 0.329 90 W C 1.653 177.837 176.519 -0.557 0.000 1.234 90 W CA -0.437 56.625 57.345 -0.472 0.000 1.228 90 W CB 0.351 29.360 29.460 -0.751 0.000 1.135 90 W HN 0.719 nan 8.180 nan 0.000 0.576 91 T N 0.668 114.992 114.554 -0.384 0.000 2.849 91 T HA -0.253 4.098 4.350 0.001 0.000 0.270 91 T C 1.430 176.071 174.700 -0.098 0.000 1.066 91 T CA 1.783 63.559 62.100 -0.540 0.000 1.130 91 T CB -0.358 68.217 68.868 -0.489 0.000 0.864 91 T HN 0.515 nan 8.240 nan 0.000 0.481 92 H N 0.129 119.270 119.070 0.119 0.000 2.539 92 H HA 0.320 4.876 4.556 0.000 0.000 0.267 92 H C 0.296 175.720 175.328 0.160 0.000 0.982 92 H CA -0.089 56.035 56.048 0.127 0.000 1.146 92 H CB 0.002 29.806 29.762 0.070 0.000 1.382 92 H HN 0.359 nan 8.280 nan 0.000 0.577 93 E N 2.364 122.627 120.200 0.105 0.000 2.344 93 E HA 0.006 4.356 4.350 0.001 0.000 0.270 93 E C 0.974 177.711 176.600 0.228 0.000 1.021 93 E CA -0.272 56.247 56.400 0.198 0.000 0.887 93 E CB 1.793 31.600 29.700 0.178 0.000 0.997 93 E HN 0.290 nan 8.360 nan 0.000 0.429 94 K N 3.522 124.032 120.400 0.183 0.000 2.074 94 K HA -0.263 4.057 4.320 0.001 0.000 0.209 94 K C 1.046 177.732 176.600 0.143 0.000 1.048 94 K CA 1.803 58.182 56.287 0.153 0.000 0.926 94 K CB -0.004 32.563 32.500 0.113 0.000 0.713 94 K HN 0.462 nan 8.250 nan 0.000 0.444 95 N N -0.662 118.121 118.700 0.139 0.000 2.453 95 N HA -0.150 4.590 4.740 0.001 0.000 0.183 95 N C 1.212 176.786 175.510 0.106 0.000 1.041 95 N CA 0.652 53.767 53.050 0.108 0.000 0.900 95 N CB -0.073 38.478 38.487 0.107 0.000 0.961 95 N HN 0.339 nan 8.380 nan 0.000 0.443 96 W N 2.307 123.638 121.300 0.051 0.000 2.380 96 W HA -0.136 4.522 4.660 -0.002 0.000 0.317 96 W C 2.321 178.893 176.519 0.087 0.000 1.196 96 W CA 1.353 58.724 57.345 0.043 0.000 1.307 96 W CB -0.249 29.207 29.460 -0.006 0.000 1.157 96 W HN -0.195 nan 8.180 nan 0.000 0.483 97 K N 0.911 121.293 120.400 -0.031 0.000 2.057 97 K HA -0.138 4.183 4.320 0.001 0.000 0.206 97 K C 2.024 178.523 176.600 -0.168 0.000 1.050 97 K CA 1.870 58.035 56.287 -0.204 0.000 0.935 97 K CB -0.473 32.125 32.500 0.163 0.000 0.715 97 K HN 0.056 nan 8.250 nan 0.000 0.439 98 K N -0.304 120.060 120.400 -0.059 0.000 2.001 98 K HA -0.158 4.162 4.320 0.001 0.000 0.214 98 K C 2.107 178.662 176.600 -0.075 0.000 1.050 98 K CA 1.704 57.969 56.287 -0.036 0.000 0.934 98 K CB -0.396 32.108 32.500 0.007 0.000 0.718 98 K HN 0.243 nan 8.250 nan 0.000 0.443 99 A N 1.032 123.790 122.820 -0.103 0.000 1.902 99 A HA -0.234 4.087 4.320 0.001 0.000 0.217 99 A C 2.064 179.572 177.584 -0.126 0.000 1.181 99 A CA 1.585 53.572 52.037 -0.082 0.000 0.623 99 A CB -0.895 18.074 19.000 -0.052 0.000 0.818 99 A HN 0.454 nan 8.150 nan 0.000 0.443 100 H N 0.277 119.071 119.070 -0.461 0.000 2.265 100 H HA -0.174 4.382 4.556 -0.001 0.000 0.295 100 H C 1.839 177.024 175.328 -0.239 0.000 1.084 100 H CA 2.130 57.873 56.048 -0.509 0.000 1.261 100 H CB -0.066 28.988 29.762 -1.179 0.000 1.360 100 H HN 0.419 nan 8.280 nan 0.000 0.487 101 N N 0.596 119.169 118.700 -0.210 0.000 2.120 101 N HA -0.113 4.627 4.740 0.001 0.000 0.188 101 N C 2.299 177.756 175.510 -0.089 0.000 1.024 101 N CA 1.153 54.117 53.050 -0.143 0.000 0.852 101 N CB -0.346 38.117 38.487 -0.041 0.000 1.003 101 N HN 0.440 nan 8.380 nan 0.000 0.424 102 I N 0.481 121.027 120.570 -0.040 0.000 2.202 102 I HA -0.176 3.994 4.170 0.001 0.000 0.242 102 I C 1.985 178.117 176.117 0.025 0.000 1.091 102 I CA 0.819 62.143 61.300 0.039 0.000 1.368 102 I CB -0.075 37.966 38.000 0.068 0.000 1.058 102 I HN 0.040 nan 8.210 nan 0.000 0.410 103 L N -0.569 120.666 121.223 0.019 0.000 2.179 103 L HA -0.143 4.197 4.340 0.001 0.000 0.208 103 L C 2.401 179.321 176.870 0.085 0.000 1.096 103 L CA 0.449 55.341 54.840 0.087 0.000 0.779 103 L CB -0.303 41.908 42.059 0.254 0.000 0.922 103 L HN 0.240 nan 8.230 nan 0.000 0.443 104 L N 0.770 121.978 121.223 -0.025 0.000 2.046 104 L HA -0.097 4.244 4.340 0.001 0.000 0.208 104 L C -0.381 176.496 176.870 0.011 0.000 1.077 104 L CA 2.094 56.922 54.840 -0.019 0.000 0.747 104 L CB -1.382 40.503 42.059 -0.290 0.000 0.896 104 L HN 0.096 nan 8.230 nan 0.000 0.432 105 P HA -0.039 nan 4.420 nan 0.000 0.221 105 P C 1.419 178.657 177.300 -0.104 0.000 1.150 105 P CA 1.077 64.132 63.100 -0.075 0.000 0.800 105 P CB 0.014 31.659 31.700 -0.093 0.000 0.787 106 S N -1.529 114.035 115.700 -0.226 0.000 2.653 106 S HA 0.021 4.491 4.470 0.001 0.000 0.233 106 S C 0.550 175.003 174.600 -0.244 0.000 0.970 106 S CA 0.662 58.681 58.200 -0.303 0.000 0.947 106 S CB -0.904 62.000 63.200 -0.493 0.000 0.771 106 S HN 0.129 nan 8.310 nan 0.000 0.538 107 F N 1.481 121.434 119.950 0.005 0.000 2.724 107 F HA 0.242 4.770 4.527 0.001 0.000 0.310 107 F C 1.091 176.926 175.800 0.059 0.000 1.107 107 F CA -0.887 57.152 58.000 0.066 0.000 1.218 107 F CB -0.032 38.957 39.000 -0.018 0.000 1.042 107 F HN 0.013 nan 8.300 nan 0.000 0.540 108 S N -0.460 115.338 115.700 0.163 0.000 2.573 108 S HA -0.029 4.442 4.470 0.001 0.000 0.277 108 S C 1.434 176.109 174.600 0.126 0.000 1.346 108 S CA -0.336 57.926 58.200 0.104 0.000 1.034 108 S CB 1.062 64.283 63.200 0.035 0.000 0.879 108 S HN 0.362 nan 8.310 nan 0.000 0.528 109 Q N 1.054 120.923 119.800 0.115 0.000 2.133 109 Q HA -0.235 4.105 4.340 0.001 0.000 0.208 109 Q C 1.951 178.037 176.000 0.144 0.000 0.991 109 Q CA 2.201 58.088 55.803 0.139 0.000 0.867 109 Q CB -0.451 28.361 28.738 0.123 0.000 0.911 109 Q HN 0.782 nan 8.270 nan 0.000 0.417 110 Q N -0.520 119.322 119.800 0.071 0.000 2.170 110 Q HA -0.030 4.311 4.340 0.001 0.000 0.203 110 Q C 1.977 177.894 176.000 -0.138 0.000 0.976 110 Q CA 1.546 57.334 55.803 -0.025 0.000 0.858 110 Q CB -0.725 27.995 28.738 -0.031 0.000 0.907 110 Q HN 0.549 nan 8.270 nan 0.000 0.433 111 A N 0.226 122.987 122.820 -0.099 0.000 2.067 111 A HA -0.107 4.213 4.320 0.001 0.000 0.219 111 A C 1.831 179.217 177.584 -0.330 0.000 1.158 111 A CA 0.931 52.842 52.037 -0.210 0.000 0.661 111 A CB -0.313 18.610 19.000 -0.127 0.000 0.801 111 A HN 0.204 nan 8.150 nan 0.000 0.452 112 M N 0.001 119.537 119.600 -0.107 0.000 2.446 112 M HA -0.102 4.379 4.480 0.001 0.000 0.263 112 M C 1.613 177.766 176.300 -0.244 0.000 1.066 112 M CA 1.096 56.360 55.300 -0.060 0.000 1.087 112 M CB -1.135 31.429 32.600 -0.061 0.000 1.406 112 M HN 0.420 nan 8.290 nan 0.000 0.459 113 K N -0.184 119.900 120.400 -0.527 0.000 2.097 113 K HA -0.076 4.244 4.320 0.001 0.000 0.206 113 K C 2.049 178.453 176.600 -0.327 0.000 1.049 113 K CA 1.385 57.279 56.287 -0.654 0.000 0.933 113 K CB -0.454 31.596 32.500 -0.750 0.000 0.717 113 K HN 0.473 nan 8.250 nan 0.000 0.442 114 G N -0.327 108.232 108.800 -0.401 0.000 2.534 114 G HA2 -0.178 3.782 3.960 0.001 0.000 0.217 114 G HA3 -0.178 3.782 3.960 0.001 0.000 0.217 114 G C 0.826 175.588 174.900 -0.231 0.000 1.128 114 G CA 0.466 45.354 45.100 -0.353 0.000 0.784 114 G HN 0.222 nan 8.290 nan 0.000 0.542 115 Y N -1.326 118.982 120.300 0.012 0.000 2.481 115 Y HA 0.199 4.749 4.550 -0.000 0.000 0.258 115 Y C 2.188 178.113 175.900 0.041 0.000 1.103 115 Y CA -0.596 57.529 58.100 0.041 0.000 1.287 115 Y CB -0.663 37.832 38.460 0.057 0.000 1.108 115 Y HN 0.384 nan 8.280 nan 0.000 0.529 116 H N 0.564 119.706 119.070 0.120 0.000 2.319 116 H HA -0.179 4.377 4.556 0.000 0.000 0.297 116 H C 2.275 177.687 175.328 0.141 0.000 1.097 116 H CA 2.090 58.244 56.048 0.177 0.000 1.285 116 H CB 0.008 29.909 29.762 0.232 0.000 1.368 116 H HN 0.221 nan 8.280 nan 0.000 0.495 117 A N 0.401 123.319 122.820 0.164 0.000 1.933 117 A HA -0.194 4.127 4.320 0.001 0.000 0.218 117 A C 2.475 180.082 177.584 0.039 0.000 1.175 117 A CA 1.923 54.019 52.037 0.099 0.000 0.628 117 A CB -0.645 18.415 19.000 0.101 0.000 0.814 117 A HN 0.559 nan 8.150 nan 0.000 0.444 118 M N -1.279 118.361 119.600 0.067 0.000 2.200 118 M HA -0.073 4.408 4.480 0.001 0.000 0.265 118 M C 2.338 178.655 176.300 0.028 0.000 1.066 118 M CA 1.362 56.698 55.300 0.060 0.000 1.127 118 M CB -0.438 32.226 32.600 0.106 0.000 1.379 118 M HN 0.402 nan 8.290 nan 0.000 0.420 119 M N -0.435 119.161 119.600 -0.006 0.000 2.117 119 M HA -0.165 4.315 4.480 0.001 0.000 0.262 119 M C 2.192 178.446 176.300 -0.076 0.000 1.065 119 M CA 1.243 56.514 55.300 -0.048 0.000 1.114 119 M CB -0.566 31.978 32.600 -0.094 0.000 1.361 119 M HN 0.110 nan 8.290 nan 0.000 0.408 120 V N 0.815 120.646 119.914 -0.137 0.000 2.407 120 V HA -0.288 3.832 4.120 0.001 0.000 0.248 120 V C 2.224 178.290 176.094 -0.048 0.000 1.055 120 V CA 2.083 64.318 62.300 -0.109 0.000 1.049 120 V CB -0.808 30.950 31.823 -0.108 0.000 0.662 120 V HN 0.535 nan 8.190 nan 0.000 0.455 121 D N 0.430 120.818 120.400 -0.020 0.000 2.092 121 D HA -0.194 4.447 4.640 0.001 0.000 0.193 121 D C 2.020 178.324 176.300 0.007 0.000 0.994 121 D CA 1.689 55.689 54.000 -0.000 0.000 0.828 121 D CB -0.007 40.803 40.800 0.018 0.000 0.963 121 D HN 0.333 nan 8.370 nan 0.000 0.450 122 I N 1.316 121.906 120.570 0.034 0.000 2.353 122 I HA -0.114 4.056 4.170 0.001 0.000 0.248 122 I C 2.720 178.849 176.117 0.020 0.000 1.119 122 I CA 0.749 62.103 61.300 0.091 0.000 1.417 122 I CB -1.683 36.405 38.000 0.147 0.000 1.078 122 I HN -0.016 nan 8.210 nan 0.000 0.421 123 A N 0.980 123.782 122.820 -0.031 0.000 1.902 123 A HA -0.122 4.199 4.320 0.001 0.000 0.217 123 A C 2.567 180.056 177.584 -0.157 0.000 1.181 123 A CA 1.677 53.662 52.037 -0.087 0.000 0.623 123 A CB -0.964 17.996 19.000 -0.067 0.000 0.818 123 A HN 0.223 nan 8.150 nan 0.000 0.443 124 V N 0.243 120.079 119.914 -0.129 0.000 2.332 124 V HA -0.352 3.768 4.120 0.001 0.000 0.248 124 V C 2.668 178.620 176.094 -0.235 0.000 1.055 124 V CA 2.321 64.526 62.300 -0.159 0.000 1.038 124 V CB -0.984 30.779 31.823 -0.100 0.000 0.651 124 V HN 0.647 nan 8.190 nan 0.000 0.450 125 Q N -0.742 118.915 119.800 -0.238 0.000 2.096 125 Q HA -0.260 4.081 4.340 0.001 0.000 0.204 125 Q C 2.307 177.799 176.000 -0.847 0.000 0.982 125 Q CA 1.992 57.544 55.803 -0.418 0.000 0.850 125 Q CB -0.391 28.189 28.738 -0.264 0.000 0.901 125 Q HN 0.579 nan 8.270 nan 0.000 0.422 126 L N 0.287 120.975 121.223 -0.891 0.000 2.012 126 L HA -0.175 4.166 4.340 0.001 0.000 0.210 126 L C 2.183 178.533 176.870 -0.866 0.000 1.073 126 L CA 1.439 55.632 54.840 -1.079 0.000 0.748 126 L CB -0.428 41.230 42.059 -0.668 0.000 0.891 126 L HN -0.027 nan 8.230 nan 0.000 0.431 127 V N -0.332 119.281 119.914 -0.502 0.000 2.343 127 V HA -0.330 3.791 4.120 0.001 0.000 0.247 127 V C 2.575 178.610 176.094 -0.098 0.000 1.051 127 V CA 2.143 64.317 62.300 -0.209 0.000 1.036 127 V CB -0.735 30.983 31.823 -0.175 0.000 0.654 127 V HN 0.574 nan 8.190 nan 0.000 0.451 128 Q N -0.209 119.462 119.800 -0.213 0.000 2.124 128 Q HA -0.266 4.074 4.340 0.001 0.000 0.202 128 Q C 2.360 178.284 176.000 -0.128 0.000 0.977 128 Q CA 1.846 57.562 55.803 -0.145 0.000 0.850 128 Q CB -0.255 28.378 28.738 -0.176 0.000 0.901 128 Q HN 0.623 nan 8.270 nan 0.000 0.429 129 K N 0.117 120.352 120.400 -0.274 0.000 2.032 129 K HA -0.195 4.125 4.320 0.001 0.000 0.209 129 K C 1.632 178.285 176.600 0.088 0.000 1.048 129 K CA 1.559 57.743 56.287 -0.172 0.000 0.927 129 K CB -0.058 32.250 32.500 -0.320 0.000 0.712 129 K HN 0.212 nan 8.250 nan 0.000 0.441 130 W N 1.871 123.072 121.300 -0.165 0.000 2.388 130 W HA -0.063 4.597 4.660 0.000 0.000 0.294 130 W C 1.934 178.444 176.519 -0.014 0.000 1.212 130 W CA 0.456 57.678 57.345 -0.204 0.000 1.271 130 W CB -0.683 28.447 29.460 -0.550 0.000 1.126 130 W HN 0.217 nan 8.180 nan 0.000 0.535 131 E N 0.091 120.511 120.200 0.366 0.000 2.204 131 E HA -0.147 4.204 4.350 0.001 0.000 0.195 131 E C 1.764 178.437 176.600 0.123 0.000 0.990 131 E CA 0.966 57.533 56.400 0.279 0.000 0.821 131 E CB -0.342 29.443 29.700 0.142 0.000 0.750 131 E HN 0.377 nan 8.360 nan 0.000 0.477 132 R N 0.174 120.718 120.500 0.075 0.000 2.317 132 R HA 0.205 4.545 4.340 0.001 0.000 0.208 132 R C 0.629 176.935 176.300 0.009 0.000 0.914 132 R CA -0.171 55.942 56.100 0.022 0.000 1.060 132 R CB 0.214 30.509 30.300 -0.008 0.000 1.015 132 R HN 0.027 nan 8.270 nan 0.000 0.498 133 L N 1.713 122.945 121.223 0.014 0.000 2.417 133 L HA 0.088 4.428 4.340 0.001 0.000 0.268 133 L C 0.424 177.272 176.870 -0.036 0.000 1.158 133 L CA -0.229 54.592 54.840 -0.032 0.000 0.819 133 L CB 0.412 42.423 42.059 -0.080 0.000 1.112 133 L HN 0.171 nan 8.230 nan 0.000 0.458 134 N N 1.123 119.792 118.700 -0.051 0.000 2.408 134 N HA 0.146 4.887 4.740 0.001 0.000 0.260 134 N C 0.744 176.218 175.510 -0.060 0.000 1.242 134 N CA 0.074 53.096 53.050 -0.045 0.000 0.959 134 N CB 1.148 39.611 38.487 -0.041 0.000 1.201 134 N HN 0.710 nan 8.380 nan 0.000 0.511 135 A N 0.508 123.298 122.820 -0.049 0.000 1.940 135 A HA -0.166 4.155 4.320 0.001 0.000 0.219 135 A C 1.165 178.706 177.584 -0.073 0.000 1.176 135 A CA 1.493 53.497 52.037 -0.054 0.000 0.631 135 A CB -0.193 18.785 19.000 -0.038 0.000 0.814 135 A HN 0.595 nan 8.150 nan 0.000 0.446 136 D N 0.160 120.521 120.400 -0.065 0.000 2.349 136 D HA 0.068 4.708 4.640 0.001 0.000 0.224 136 D C 0.260 176.504 176.300 -0.093 0.000 1.029 136 D CA 0.209 54.169 54.000 -0.067 0.000 0.879 136 D CB 0.030 40.808 40.800 -0.036 0.000 0.906 136 D HN 0.625 nan 8.370 nan 0.000 0.528 137 E N 0.631 120.757 120.200 -0.123 0.000 2.349 137 E HA 0.156 4.506 4.350 0.001 0.000 0.262 137 E C 0.479 176.949 176.600 -0.218 0.000 1.088 137 E CA -0.332 55.965 56.400 -0.173 0.000 0.899 137 E CB 0.969 30.563 29.700 -0.176 0.000 1.044 137 E HN 0.325 nan 8.360 nan 0.000 0.420 138 H N 0.134 119.062 119.070 -0.237 0.000 2.797 138 H HA 0.537 5.093 4.556 0.001 0.000 0.362 138 H C -0.869 174.287 175.328 -0.287 0.000 1.183 138 H CA -1.043 54.816 56.048 -0.314 0.000 1.197 138 H CB 0.966 30.561 29.762 -0.279 0.000 1.835 138 H HN 0.307 nan 8.280 nan 0.000 0.567 139 I N 1.405 121.855 120.570 -0.200 0.000 2.354 139 I HA 0.098 4.268 4.170 0.001 0.000 0.292 139 I C -0.045 176.002 176.117 -0.115 0.000 0.989 139 I CA -0.442 60.670 61.300 -0.314 0.000 1.188 139 I CB 1.765 39.309 38.000 -0.760 0.000 1.342 139 I HN 0.502 nan 8.210 nan 0.000 0.457 140 E N 5.414 125.590 120.200 -0.041 0.000 1.941 140 E HA 0.105 4.455 4.350 0.001 0.000 0.275 140 E C 0.741 177.304 176.600 -0.062 0.000 1.113 140 E CA -0.244 56.136 56.400 -0.032 0.000 0.878 140 E CB 1.202 30.914 29.700 0.019 0.000 1.070 140 E HN 0.480 nan 8.360 nan 0.000 0.399 141 V N 5.607 125.399 119.914 -0.203 0.000 2.237 141 V HA -0.183 3.937 4.120 0.001 0.000 0.245 141 V C -0.848 175.248 176.094 0.003 0.000 1.046 141 V CA 1.684 63.899 62.300 -0.141 0.000 1.007 141 V CB -1.128 30.446 31.823 -0.415 0.000 0.638 141 V HN 0.603 nan 8.190 nan 0.000 0.445 142 P HA -0.106 nan 4.420 nan 0.000 0.221 142 P C 1.276 178.583 177.300 0.012 0.000 1.150 142 P CA 1.239 64.332 63.100 -0.012 0.000 0.800 142 P CB 0.100 31.762 31.700 -0.065 0.000 0.787 143 E N 0.179 120.387 120.200 0.013 0.000 2.051 143 E HA -0.155 4.195 4.350 0.001 0.000 0.192 143 E C 1.836 178.463 176.600 0.046 0.000 0.991 143 E CA 1.287 57.700 56.400 0.021 0.000 0.799 143 E CB -0.834 28.878 29.700 0.020 0.000 0.748 143 E HN 0.198 nan 8.360 nan 0.000 0.449 144 D N -0.572 119.903 120.400 0.124 0.000 2.178 144 D HA -0.087 4.553 4.640 0.001 0.000 0.202 144 D C 1.678 178.081 176.300 0.173 0.000 0.974 144 D CA 0.767 54.903 54.000 0.226 0.000 0.841 144 D CB -0.006 41.070 40.800 0.460 0.000 0.953 144 D HN 0.113 nan 8.370 nan 0.000 0.478 145 M N 0.136 119.820 119.600 0.141 0.000 2.175 145 M HA -0.057 4.423 4.480 0.001 0.000 0.264 145 M C 2.061 178.408 176.300 0.079 0.000 1.063 145 M CA 1.018 56.386 55.300 0.113 0.000 1.119 145 M CB -1.176 31.486 32.600 0.103 0.000 1.377 145 M HN -0.087 nan 8.290 nan 0.000 0.415 146 T N 0.107 114.693 114.554 0.054 0.000 2.857 146 T HA -0.055 4.296 4.350 0.001 0.000 0.266 146 T C 2.020 176.709 174.700 -0.018 0.000 1.048 146 T CA 0.913 63.056 62.100 0.073 0.000 1.139 146 T CB -0.056 68.856 68.868 0.074 0.000 0.874 146 T HN 0.343 nan 8.240 nan 0.000 0.455 147 R N 0.406 120.816 120.500 -0.150 0.000 2.096 147 R HA -0.079 4.261 4.340 0.001 0.000 0.240 147 R C 2.472 178.524 176.300 -0.413 0.000 1.139 147 R CA 1.428 57.266 56.100 -0.437 0.000 0.952 147 R CB -0.656 29.148 30.300 -0.827 0.000 0.854 147 R HN 0.326 nan 8.270 nan 0.000 0.436 148 L N 0.655 121.777 121.223 -0.168 0.000 2.027 148 L HA -0.166 4.175 4.340 0.001 0.000 0.206 148 L C 2.515 179.441 176.870 0.093 0.000 1.074 148 L CA 2.186 57.072 54.840 0.077 0.000 0.745 148 L CB -0.476 41.706 42.059 0.204 0.000 0.898 148 L HN 0.300 nan 8.230 nan 0.000 0.433 149 T N -2.338 112.283 114.554 0.111 0.000 2.857 149 T HA -0.176 4.175 4.350 0.001 0.000 0.266 149 T C 1.866 176.677 174.700 0.186 0.000 1.048 149 T CA 1.159 63.367 62.100 0.180 0.000 1.139 149 T CB -0.658 68.335 68.868 0.209 0.000 0.874 149 T HN 0.307 nan 8.240 nan 0.000 0.455 150 L N 1.716 122.992 121.223 0.089 0.000 2.017 150 L HA 0.007 4.348 4.340 0.001 0.000 0.208 150 L C 1.929 178.856 176.870 0.095 0.000 1.073 150 L CA 2.027 56.805 54.840 -0.103 0.000 0.745 150 L CB -0.732 41.065 42.059 -0.438 0.000 0.894 150 L HN 0.082 nan 8.230 nan 0.000 0.432 151 D N -1.311 119.156 120.400 0.112 0.000 2.178 151 D HA -0.133 4.508 4.640 0.001 0.000 0.202 151 D C 2.098 178.524 176.300 0.210 0.000 0.974 151 D CA 1.555 55.694 54.000 0.232 0.000 0.841 151 D CB -0.125 40.754 40.800 0.132 0.000 0.953 151 D HN 0.364 nan 8.370 nan 0.000 0.478 152 T N 0.786 115.452 114.554 0.187 0.000 2.708 152 T HA -0.125 4.225 4.350 0.001 0.000 0.266 152 T C 2.090 176.947 174.700 0.262 0.000 1.037 152 T CA 1.313 63.531 62.100 0.196 0.000 1.146 152 T CB -0.291 68.684 68.868 0.179 0.000 0.865 152 T HN 0.262 nan 8.240 nan 0.000 0.435 153 I N 0.997 121.743 120.570 0.294 0.000 2.394 153 I HA 0.136 4.306 4.170 0.001 0.000 0.251 153 I C 2.667 178.953 176.117 0.281 0.000 1.136 153 I CA 1.269 62.727 61.300 0.263 0.000 1.425 153 I CB -1.289 36.852 38.000 0.236 0.000 1.079 153 I HN 0.168 nan 8.210 nan 0.000 0.425 154 G N 1.462 110.464 108.800 0.337 0.000 2.421 154 G HA2 -0.197 3.763 3.960 0.001 0.000 0.216 154 G HA3 -0.197 3.763 3.960 0.001 0.000 0.216 154 G C 1.582 176.363 174.900 -0.198 0.000 1.171 154 G CA 1.077 46.238 45.100 0.101 0.000 0.775 154 G HN 0.348 nan 8.290 nan 0.000 0.543 155 L N 0.479 121.679 121.223 -0.039 0.000 2.023 155 L HA 0.068 4.409 4.340 0.001 0.000 0.205 155 L C 2.879 179.766 176.870 0.029 0.000 1.073 155 L CA 1.455 56.266 54.840 -0.050 0.000 0.745 155 L CB -0.764 41.296 42.059 0.002 0.000 0.900 155 L HN 0.282 nan 8.230 nan 0.000 0.435 156 C N -0.367 118.990 119.300 0.096 0.000 2.440 156 C HA 0.017 4.478 4.460 0.001 0.000 0.278 156 C C 2.704 177.695 174.990 0.002 0.000 1.295 156 C CA 0.503 59.568 59.018 0.078 0.000 1.738 156 C CB -1.843 25.953 27.740 0.094 0.000 1.987 156 C HN 0.730 nan 8.230 nan 0.000 0.492 157 G N 0.301 109.140 108.800 0.064 0.000 2.396 157 G HA2 -0.002 3.958 3.960 0.001 0.000 0.214 157 G HA3 -0.002 3.958 3.960 0.001 0.000 0.214 157 G C 0.867 176.014 174.900 0.411 0.000 1.166 157 G CA 1.206 46.421 45.100 0.192 0.000 0.793 157 G HN 0.645 nan 8.290 nan 0.000 0.533 158 F N -2.127 117.884 119.950 0.102 0.000 2.802 158 F HA 0.435 4.962 4.527 0.000 0.000 0.346 158 F C 0.018 175.872 175.800 0.089 0.000 1.229 158 F CA -1.360 56.694 58.000 0.089 0.000 1.142 158 F CB -1.258 37.782 39.000 0.066 0.000 1.146 158 F HN 0.125 nan 8.300 nan 0.000 0.510 159 N N 1.346 120.012 118.700 -0.056 0.000 2.716 159 N HA -0.312 4.428 4.740 0.001 0.000 0.250 159 N C -1.121 174.277 175.510 -0.187 0.000 1.033 159 N CA 0.473 53.474 53.050 -0.080 0.000 0.727 159 N CB -0.718 37.773 38.487 0.005 0.000 0.950 159 N HN 0.693 nan 8.380 nan 0.000 0.541 160 Y N 0.294 120.220 120.300 -0.623 0.000 2.409 160 Y HA 0.476 5.026 4.550 0.000 0.000 0.343 160 Y C -0.275 175.231 175.900 -0.657 0.000 0.973 160 Y CA -0.879 56.777 58.100 -0.740 0.000 1.064 160 Y CB 1.066 38.742 38.460 -1.307 0.000 1.207 160 Y HN -0.036 nan 8.280 nan 0.000 0.452 161 R N 5.761 125.643 120.500 -1.029 0.000 2.215 161 R HA 0.209 4.550 4.340 0.001 0.000 0.337 161 R C -0.172 175.719 176.300 -0.682 0.000 1.010 161 R CA -0.323 55.390 56.100 -0.645 0.000 0.871 161 R CB 0.353 30.404 30.300 -0.415 0.000 1.134 161 R HN 0.765 nan 8.270 nan 0.000 0.477 162 F N 1.310 121.143 119.950 -0.194 0.000 2.407 162 F HA -0.078 4.449 4.527 0.000 0.000 0.299 162 F C 0.892 176.654 175.800 -0.064 0.000 1.097 162 F CA 0.359 58.318 58.000 -0.069 0.000 1.422 162 F CB -0.023 38.976 39.000 -0.001 0.000 1.067 162 F HN 0.527 nan 8.300 nan 0.000 0.539 163 N N 0.164 118.928 118.700 0.107 0.000 2.716 163 N HA -0.206 4.534 4.740 0.001 0.000 0.250 163 N C 1.020 176.668 175.510 0.229 0.000 1.033 163 N CA 0.862 54.025 53.050 0.189 0.000 0.727 163 N CB -1.392 37.111 38.487 0.026 0.000 0.950 163 N HN 0.190 nan 8.380 nan 0.000 0.541 164 S N -0.924 114.821 115.700 0.074 0.000 2.442 164 S HA -0.031 4.439 4.470 0.001 0.000 0.236 164 S C 1.283 175.788 174.600 -0.159 0.000 1.007 164 S CA 0.618 58.756 58.200 -0.103 0.000 0.965 164 S CB -0.091 62.933 63.200 -0.293 0.000 0.773 164 S HN 0.420 nan 8.310 nan 0.000 0.504 165 F N -0.146 119.837 119.950 0.055 0.000 2.811 165 F HA 0.192 4.719 4.527 0.000 0.000 0.301 165 F C 0.831 176.484 175.800 -0.245 0.000 1.151 165 F CA -0.058 57.877 58.000 -0.109 0.000 1.412 165 F CB -0.460 38.421 39.000 -0.198 0.000 1.113 165 F HN 0.235 nan 8.300 nan 0.000 0.579 166 Y N -0.407 119.970 120.300 0.128 0.000 2.524 166 Y HA 0.323 4.873 4.550 0.000 0.000 0.266 166 Y C 0.471 176.399 175.900 0.047 0.000 1.180 166 Y CA -0.358 57.788 58.100 0.077 0.000 1.244 166 Y CB 0.078 38.568 38.460 0.050 0.000 1.125 166 Y HN -0.223 nan 8.280 nan 0.000 0.524 167 R N -0.288 120.295 120.500 0.138 0.000 2.808 167 R HA 0.336 4.676 4.340 0.001 0.000 0.272 167 R C -1.560 174.766 176.300 0.045 0.000 0.995 167 R CA -0.979 55.172 56.100 0.086 0.000 0.917 167 R CB 1.641 31.984 30.300 0.071 0.000 1.217 167 R HN -0.046 nan 8.270 nan 0.000 0.471 168 D N 3.176 123.597 120.400 0.034 0.000 2.349 168 D HA 0.136 4.777 4.640 0.001 0.000 0.232 168 D C -0.009 176.298 176.300 0.012 0.000 1.071 168 D CA -0.236 53.775 54.000 0.018 0.000 0.832 168 D CB 1.372 42.182 40.800 0.017 0.000 1.086 168 D HN 0.251 nan 8.370 nan 0.000 0.504 177 M N 2.190 121.743 119.600 -0.079 0.000 2.098 177 M HA 0.123 4.604 4.480 0.001 0.000 0.262 177 M C 2.084 178.328 176.300 -0.094 0.000 1.072 177 M CA 2.100 57.333 55.300 -0.112 0.000 1.133 177 M CB -0.206 32.374 32.600 -0.032 0.000 1.344 177 M HN 0.305 nan 8.290 nan 0.000 0.414 178 V N 0.861 120.762 119.914 -0.022 0.000 2.392 178 V HA -0.291 3.829 4.120 0.001 0.000 0.249 178 V C 2.164 178.257 176.094 -0.001 0.000 1.059 178 V CA 2.042 64.352 62.300 0.016 0.000 1.051 178 V CB -0.583 31.258 31.823 0.029 0.000 0.658 178 V HN 0.551 nan 8.190 nan 0.000 0.455 179 R N 0.027 120.513 120.500 -0.022 0.000 2.105 179 R HA -0.124 4.217 4.340 0.001 0.000 0.239 179 R C 2.373 178.668 176.300 -0.008 0.000 1.135 179 R CA 1.578 57.671 56.100 -0.012 0.000 0.967 179 R CB -0.593 29.700 30.300 -0.011 0.000 0.861 179 R HN 0.644 nan 8.270 nan 0.000 0.442 180 A N 0.748 123.513 122.820 -0.093 0.000 1.929 180 A HA -0.054 4.266 4.320 0.001 0.000 0.216 180 A C 2.081 179.674 177.584 0.015 0.000 1.176 180 A CA 0.842 52.805 52.037 -0.124 0.000 0.628 180 A CB -0.342 18.218 19.000 -0.732 0.000 0.816 180 A HN 0.171 nan 8.150 nan 0.000 0.444 181 L N -0.269 120.985 121.223 0.052 0.000 2.191 181 L HA -0.205 4.136 4.340 0.001 0.000 0.212 181 L C 2.244 179.219 176.870 0.176 0.000 1.103 181 L CA 1.439 56.443 54.840 0.273 0.000 0.769 181 L CB -0.575 41.633 42.059 0.247 0.000 0.908 181 L HN 0.466 nan 8.230 nan 0.000 0.438 182 D N 0.319 120.774 120.400 0.092 0.000 2.127 182 D HA -0.203 4.437 4.640 0.001 0.000 0.190 182 D C 1.202 177.523 176.300 0.035 0.000 1.000 182 D CA 1.569 55.601 54.000 0.052 0.000 0.839 182 D CB 0.099 40.914 40.800 0.025 0.000 0.955 182 D HN 0.551 nan 8.370 nan 0.000 0.446 203 R N -1.138 119.425 120.500 0.104 0.000 2.771 203 R HA 0.054 4.394 4.340 0.001 0.000 0.177 203 R C 1.467 177.815 176.300 0.081 0.000 0.937 203 R CA 0.771 56.922 56.100 0.085 0.000 1.536 203 R CB 0.585 30.912 30.300 0.046 0.000 1.696 203 R HN 0.291 nan 8.270 nan 0.000 0.550 204 Q N 0.318 120.168 119.800 0.084 0.000 2.172 204 Q HA -0.033 4.307 4.340 0.001 0.000 0.200 204 Q C 1.482 177.547 176.000 0.108 0.000 0.964 204 Q CA 1.285 57.130 55.803 0.070 0.000 0.855 204 Q CB -0.313 28.457 28.738 0.053 0.000 0.918 204 Q HN 0.189 nan 8.270 nan 0.000 0.444 205 F N 0.830 120.762 119.950 -0.030 0.000 2.087 205 F HA -0.314 4.213 4.527 0.000 0.000 0.299 205 F C 1.901 177.686 175.800 -0.024 0.000 1.100 205 F CA 1.896 59.875 58.000 -0.036 0.000 1.226 205 F CB -0.356 38.632 39.000 -0.020 0.000 0.983 205 F HN 0.171 nan 8.300 nan 0.000 0.479 206 Q N 0.389 120.175 119.800 -0.023 0.000 2.124 206 Q HA -0.208 4.132 4.340 0.001 0.000 0.202 206 Q C 2.122 178.059 176.000 -0.106 0.000 0.977 206 Q CA 2.087 57.822 55.803 -0.114 0.000 0.850 206 Q CB -0.625 28.098 28.738 -0.026 0.000 0.901 206 Q HN 0.625 nan 8.270 nan 0.000 0.429 207 E N 0.462 120.629 120.200 -0.055 0.000 2.152 207 E HA -0.128 4.222 4.350 0.001 0.000 0.192 207 E C 1.465 178.026 176.600 -0.066 0.000 0.983 207 E CA 0.812 57.185 56.400 -0.046 0.000 0.818 207 E CB 0.031 29.721 29.700 -0.018 0.000 0.758 207 E HN 0.294 nan 8.360 nan 0.000 0.467 208 D N 1.212 121.561 120.400 -0.086 0.000 2.097 208 D HA -0.142 4.498 4.640 0.001 0.000 0.195 208 D C 1.937 178.144 176.300 -0.155 0.000 0.989 208 D CA 0.899 54.831 54.000 -0.114 0.000 0.827 208 D CB -0.239 40.486 40.800 -0.124 0.000 0.966 208 D HN 0.145 nan 8.370 nan 0.000 0.456 209 I N 0.684 121.121 120.570 -0.222 0.000 2.208 209 I HA -0.324 3.846 4.170 0.001 0.000 0.245 209 I C 2.261 178.321 176.117 -0.096 0.000 1.097 209 I CA 1.150 62.346 61.300 -0.174 0.000 1.363 209 I CB -0.197 37.664 38.000 -0.231 0.000 1.051 209 I HN -0.007 nan 8.210 nan 0.000 0.413 210 K N 1.543 121.888 120.400 -0.091 0.000 2.044 210 K HA -0.190 4.131 4.320 0.001 0.000 0.210 210 K C 1.793 178.363 176.600 -0.051 0.000 1.049 210 K CA 2.515 58.765 56.287 -0.062 0.000 0.927 210 K CB -0.889 31.580 32.500 -0.052 0.000 0.713 210 K HN 0.326 nan 8.250 nan 0.000 0.443 211 V N -0.397 119.489 119.914 -0.046 0.000 2.295 211 V HA -0.237 3.883 4.120 0.001 0.000 0.246 211 V C 2.458 178.534 176.094 -0.029 0.000 1.049 211 V CA 2.115 64.398 62.300 -0.029 0.000 1.024 211 V CB -0.890 30.923 31.823 -0.016 0.000 0.648 211 V HN 0.286 nan 8.190 nan 0.000 0.447 212 M N 1.090 120.669 119.600 -0.034 0.000 2.080 212 M HA -0.169 4.311 4.480 0.001 0.000 0.260 212 M C 2.314 178.577 176.300 -0.061 0.000 1.068 212 M CA 2.291 57.573 55.300 -0.030 0.000 1.109 212 M CB -0.902 31.690 32.600 -0.015 0.000 1.342 212 M HN 0.413 nan 8.290 nan 0.000 0.405 213 N N 0.823 119.483 118.700 -0.066 0.000 2.084 213 N HA -0.134 4.606 4.740 0.001 0.000 0.190 213 N C 1.244 176.698 175.510 -0.093 0.000 1.030 213 N CA 1.578 54.571 53.050 -0.096 0.000 0.849 213 N CB -0.670 37.761 38.487 -0.093 0.000 1.012 213 N HN 0.323 nan 8.380 nan 0.000 0.423 214 D N 0.730 121.089 120.400 -0.068 0.000 2.087 214 D HA -0.123 4.517 4.640 0.001 0.000 0.192 214 D C 2.008 178.271 176.300 -0.061 0.000 0.993 214 D CA 0.513 54.480 54.000 -0.056 0.000 0.828 214 D CB -0.492 40.285 40.800 -0.038 0.000 0.968 214 D HN 0.060 nan 8.370 nan 0.000 0.448 215 L N 0.585 121.773 121.223 -0.058 0.000 1.971 215 L HA -0.198 4.142 4.340 0.001 0.000 0.215 215 L C 2.115 178.912 176.870 -0.122 0.000 1.072 215 L CA 1.667 56.463 54.840 -0.073 0.000 0.758 215 L CB -0.678 41.348 42.059 -0.055 0.000 0.889 215 L HN 0.002 nan 8.230 nan 0.000 0.433 216 V N -0.216 119.605 119.914 -0.154 0.000 2.427 216 V HA -0.228 3.892 4.120 0.001 0.000 0.248 216 V C 2.225 178.210 176.094 -0.181 0.000 1.051 216 V CA 1.813 63.972 62.300 -0.234 0.000 1.048 216 V CB -0.964 30.687 31.823 -0.287 0.000 0.666 216 V HN 0.449 nan 8.190 nan 0.000 0.456 217 D N 0.089 120.405 120.400 -0.141 0.000 2.183 217 D HA -0.141 4.499 4.640 0.001 0.000 0.203 217 D C 2.105 178.358 176.300 -0.079 0.000 0.969 217 D CA 1.186 55.117 54.000 -0.115 0.000 0.842 217 D CB -0.116 40.619 40.800 -0.109 0.000 0.957 217 D HN 0.462 nan 8.370 nan 0.000 0.484 218 K N 0.718 121.079 120.400 -0.065 0.000 2.026 218 K HA -0.140 4.181 4.320 0.001 0.000 0.208 218 K C 1.961 178.547 176.600 -0.022 0.000 1.048 218 K CA 0.946 57.212 56.287 -0.037 0.000 0.929 218 K CB 0.038 32.523 32.500 -0.025 0.000 0.713 218 K HN -0.078 nan 8.250 nan 0.000 0.439 219 I N 1.626 122.180 120.570 -0.028 0.000 2.099 219 I HA -0.290 3.881 4.170 0.001 0.000 0.239 219 I C 2.414 178.538 176.117 0.011 0.000 1.066 219 I CA 1.421 62.733 61.300 0.020 0.000 1.324 219 I CB -1.267 36.777 38.000 0.073 0.000 1.037 219 I HN 0.240 nan 8.210 nan 0.000 0.401 220 I N 1.202 121.751 120.570 -0.035 0.000 2.087 220 I HA -0.360 3.810 4.170 0.001 0.000 0.240 220 I C 2.808 178.913 176.117 -0.020 0.000 1.054 220 I CA 2.069 63.347 61.300 -0.036 0.000 1.311 220 I CB -0.569 37.385 38.000 -0.077 0.000 1.024 220 I HN 0.215 nan 8.210 nan 0.000 0.402 221 A N 0.331 123.135 122.820 -0.027 0.000 1.851 221 A HA -0.294 4.026 4.320 0.001 0.000 0.216 221 A C 2.006 179.587 177.584 -0.005 0.000 1.195 221 A CA 2.286 54.312 52.037 -0.019 0.000 0.622 221 A CB -0.894 18.092 19.000 -0.024 0.000 0.831 221 A HN 0.433 nan 8.150 nan 0.000 0.444 222 D N -0.346 120.055 120.400 0.002 0.000 2.204 222 D HA -0.183 4.458 4.640 0.001 0.000 0.189 222 D C 1.449 177.758 176.300 0.016 0.000 1.006 222 D CA 1.716 55.724 54.000 0.013 0.000 0.855 222 D CB -0.325 40.492 40.800 0.027 0.000 0.946 222 D HN 0.426 nan 8.370 nan 0.000 0.448 229 Q N 1.473 121.278 119.800 0.008 0.000 2.337 229 Q HA 0.633 4.973 4.340 0.001 0.000 0.266 229 Q C -0.752 175.260 176.000 0.021 0.000 1.023 229 Q CA -0.766 55.044 55.803 0.012 0.000 0.829 229 Q CB 2.286 31.026 28.738 0.003 0.000 1.306 229 Q HN 0.458 nan 8.270 nan 0.000 0.449 230 S N 0.504 116.225 115.700 0.036 0.000 2.709 230 S HA 0.363 4.834 4.470 0.001 0.000 0.302 230 S C -0.577 174.059 174.600 0.059 0.000 1.127 230 S CA -0.703 57.525 58.200 0.047 0.000 0.905 230 S CB 0.991 64.228 63.200 0.061 0.000 1.151 230 S HN 0.425 nan 8.310 nan 0.000 0.510 231 D N 2.429 122.871 120.400 0.071 0.000 2.870 231 D HA 0.187 4.827 4.640 0.001 0.000 0.241 231 D C -0.298 176.127 176.300 0.208 0.000 1.234 231 D CA 0.014 54.065 54.000 0.084 0.000 0.844 231 D CB -0.441 40.389 40.800 0.051 0.000 1.051 231 D HN 0.497 nan 8.370 nan 0.000 0.469 232 D N -1.675 118.846 120.400 0.201 0.000 2.467 232 D HA 0.161 4.802 4.640 0.001 0.000 0.245 232 D C 1.138 177.569 176.300 0.218 0.000 1.038 232 D CA -0.844 53.302 54.000 0.243 0.000 1.038 232 D CB 0.962 41.869 40.800 0.178 0.000 1.278 232 D HN -0.128 nan 8.370 nan 0.000 0.564 233 L N -0.344 120.969 121.223 0.150 0.000 2.141 233 L HA -0.050 4.290 4.340 0.001 0.000 0.209 233 L C 2.209 179.199 176.870 0.200 0.000 1.094 233 L CA 0.559 55.467 54.840 0.114 0.000 0.763 233 L CB -0.379 41.685 42.059 0.008 0.000 0.908 233 L HN 0.395 nan 8.230 nan 0.000 0.437 234 L N -0.923 120.426 121.223 0.209 0.000 2.056 234 L HA -0.175 4.165 4.340 0.001 0.000 0.207 234 L C 2.413 179.352 176.870 0.115 0.000 1.078 234 L CA 1.994 56.931 54.840 0.162 0.000 0.749 234 L CB -0.759 41.411 42.059 0.185 0.000 0.901 234 L HN 0.120 nan 8.230 nan 0.000 0.433 235 T N -1.107 113.516 114.554 0.116 0.000 2.607 235 T HA -0.289 4.061 4.350 0.001 0.000 0.267 235 T C 1.885 176.610 174.700 0.041 0.000 1.049 235 T CA 1.861 64.002 62.100 0.068 0.000 1.162 235 T CB -0.503 68.409 68.868 0.073 0.000 0.863 235 T HN 0.506 nan 8.240 nan 0.000 0.424 236 H N 0.591 119.684 119.070 0.038 0.000 2.422 236 H HA 0.005 4.562 4.556 0.002 0.000 0.298 236 H C 2.244 177.586 175.328 0.023 0.000 1.098 236 H CA 1.328 57.387 56.048 0.019 0.000 1.315 236 H CB -0.196 29.569 29.762 0.004 0.000 1.382 236 H HN 0.380 nan 8.280 nan 0.000 0.523 237 M N -0.190 119.495 119.600 0.140 0.000 2.099 237 M HA -0.157 4.324 4.480 0.001 0.000 0.262 237 M C 2.654 178.963 176.300 0.014 0.000 1.067 237 M CA 1.198 56.557 55.300 0.098 0.000 1.124 237 M CB -0.415 32.239 32.600 0.090 0.000 1.353 237 M HN 0.179 nan 8.290 nan 0.000 0.410 238 L N 0.293 121.513 121.223 -0.005 0.000 2.046 238 L HA -0.214 4.127 4.340 0.001 0.000 0.208 238 L C 1.693 178.526 176.870 -0.061 0.000 1.077 238 L CA 1.023 55.846 54.840 -0.027 0.000 0.747 238 L CB -0.864 41.185 42.059 -0.017 0.000 0.896 238 L HN 0.341 nan 8.230 nan 0.000 0.432 239 N N 0.051 118.681 118.700 -0.117 0.000 2.461 239 N HA 0.034 4.774 4.740 0.001 0.000 0.188 239 N C 0.647 176.035 175.510 -0.204 0.000 1.134 239 N CA 0.387 53.339 53.050 -0.163 0.000 0.878 239 N CB 0.046 38.411 38.487 -0.204 0.000 0.972 239 N HN 0.214 nan 8.380 nan 0.000 0.456 240 G N 0.183 108.878 108.800 -0.176 0.000 2.325 240 G HA2 0.385 4.345 3.960 0.001 0.000 0.298 240 G HA3 0.385 4.345 3.960 0.001 0.000 0.298 240 G C -0.326 174.561 174.900 -0.022 0.000 1.134 240 G CA -0.396 44.640 45.100 -0.108 0.000 0.876 240 G HN -0.016 nan 8.290 nan 0.000 0.452 241 K N 1.364 121.762 120.400 -0.003 0.000 2.221 241 K HA 0.204 4.525 4.320 0.001 0.000 0.258 241 K C -1.003 175.612 176.600 0.026 0.000 0.944 241 K CA -0.806 55.486 56.287 0.009 0.000 0.823 241 K CB 2.192 34.692 32.500 0.001 0.000 1.113 241 K HN 0.604 nan 8.250 nan 0.000 0.431 242 D N 3.466 123.879 120.400 0.022 0.000 2.383 242 D HA 0.076 4.717 4.640 0.001 0.000 0.252 242 D C -1.774 174.539 176.300 0.023 0.000 1.166 242 D CA -1.876 52.136 54.000 0.021 0.000 0.879 242 D CB 1.302 42.112 40.800 0.017 0.000 1.164 242 D HN 0.115 nan 8.370 nan 0.000 0.462 243 P HA -0.159 nan 4.420 nan 0.000 0.216 243 P C 0.704 178.021 177.300 0.028 0.000 1.153 243 P CA 1.344 64.459 63.100 0.025 0.000 0.858 243 P CB 0.231 31.947 31.700 0.025 0.000 0.789 244 E N -0.973 119.247 120.200 0.033 0.000 2.008 244 E HA -0.115 4.236 4.350 0.001 0.000 0.191 244 E C 1.983 178.604 176.600 0.035 0.000 0.986 244 E CA 1.922 58.345 56.400 0.038 0.000 0.807 244 E CB -0.800 28.930 29.700 0.050 0.000 0.766 244 E HN 0.341 nan 8.360 nan 0.000 0.450 245 T N -2.627 111.948 114.554 0.035 0.000 3.067 245 T HA 0.158 4.509 4.350 0.001 0.000 0.261 245 T C 1.641 176.356 174.700 0.025 0.000 1.110 245 T CA 0.571 62.691 62.100 0.032 0.000 1.113 245 T CB 0.277 69.166 68.868 0.036 0.000 0.917 245 T HN 0.380 nan 8.240 nan 0.000 0.499 246 G N 1.259 110.072 108.800 0.022 0.000 2.168 246 G HA2 -0.250 3.710 3.960 0.001 0.000 0.263 246 G HA3 -0.250 3.710 3.960 0.001 0.000 0.263 246 G C -0.217 174.691 174.900 0.014 0.000 0.977 246 G CA 0.285 45.395 45.100 0.017 0.000 0.659 246 G HN 0.671 nan 8.290 nan 0.000 0.533 247 E N 1.347 121.557 120.200 0.017 0.000 2.277 247 E HA 0.472 4.823 4.350 0.001 0.000 0.274 247 E C -2.108 174.499 176.600 0.012 0.000 1.022 247 E CA -1.846 54.563 56.400 0.015 0.000 0.853 247 E CB 1.769 31.480 29.700 0.020 0.000 1.086 247 E HN 0.247 nan 8.360 nan 0.000 0.397 248 P HA 0.142 nan 4.420 nan 0.000 0.278 248 P C -0.532 176.774 177.300 0.009 0.000 1.266 248 P CA -0.426 62.677 63.100 0.005 0.000 0.807 248 P CB 0.806 32.504 31.700 -0.004 0.000 1.094 249 L N 1.042 122.271 121.223 0.010 0.000 2.397 249 L HA 0.172 4.512 4.340 0.001 0.000 0.271 249 L C 0.980 177.850 176.870 -0.000 0.000 1.148 249 L CA -0.432 54.414 54.840 0.009 0.000 0.825 249 L CB -0.218 41.846 42.059 0.010 0.000 1.117 249 L HN 0.441 nan 8.230 nan 0.000 0.456 250 D N 0.239 120.640 120.400 0.002 0.000 2.339 250 D HA 0.006 4.646 4.640 0.001 0.000 0.245 250 D C 0.473 176.755 176.300 -0.031 0.000 1.115 250 D CA -0.548 53.446 54.000 -0.011 0.000 0.917 250 D CB 0.689 41.486 40.800 -0.004 0.000 1.192 250 D HN 0.376 nan 8.370 nan 0.000 0.428 251 D N 0.349 120.723 120.400 -0.044 0.000 2.172 251 D HA -0.250 4.390 4.640 0.001 0.000 0.196 251 D C 1.434 177.668 176.300 -0.109 0.000 0.999 251 D CA 1.462 55.421 54.000 -0.068 0.000 0.856 251 D CB 0.000 40.762 40.800 -0.064 0.000 0.934 251 D HN 0.804 nan 8.370 nan 0.000 0.453 252 E N 0.591 120.722 120.200 -0.114 0.000 2.028 252 E HA -0.180 4.170 4.350 0.001 0.000 0.191 252 E C 1.996 178.471 176.600 -0.208 0.000 0.988 252 E CA 0.709 56.989 56.400 -0.199 0.000 0.799 252 E CB -0.076 29.528 29.700 -0.159 0.000 0.755 252 E HN 0.128 nan 8.360 nan 0.000 0.447 253 N N 0.740 119.412 118.700 -0.047 0.000 2.137 253 N HA -0.195 4.545 4.740 0.001 0.000 0.190 253 N C 2.096 177.600 175.510 -0.010 0.000 1.017 253 N CA 1.273 54.358 53.050 0.058 0.000 0.859 253 N CB -0.168 38.366 38.487 0.078 0.000 1.002 253 N HN 0.280 nan 8.380 nan 0.000 0.428 254 I N 1.065 121.595 120.570 -0.066 0.000 2.286 254 I HA -0.273 3.897 4.170 0.001 0.000 0.248 254 I C 2.772 178.789 176.117 -0.168 0.000 1.115 254 I CA 0.909 62.150 61.300 -0.098 0.000 1.392 254 I CB -0.243 37.710 38.000 -0.077 0.000 1.065 254 I HN 0.245 nan 8.210 nan 0.000 0.418 255 R N 0.413 120.788 120.500 -0.207 0.000 2.073 255 R HA -0.239 4.102 4.340 0.001 0.000 0.234 255 R C 2.366 178.538 176.300 -0.215 0.000 1.134 255 R CA 1.879 57.818 56.100 -0.268 0.000 0.952 255 R CB -0.565 29.532 30.300 -0.338 0.000 0.850 255 R HN 0.171 nan 8.270 nan 0.000 0.433 256 Y N 1.431 121.654 120.300 -0.128 0.000 2.207 256 Y HA -0.179 4.371 4.550 0.001 0.000 0.287 256 Y C 2.574 178.360 175.900 -0.191 0.000 1.156 256 Y CA 1.218 59.249 58.100 -0.116 0.000 1.182 256 Y CB -0.334 38.085 38.460 -0.069 0.000 0.979 256 Y HN 0.198 nan 8.280 nan 0.000 0.521 257 Q N -0.244 119.484 119.800 -0.119 0.000 2.079 257 Q HA -0.127 4.213 4.340 0.001 0.000 0.200 257 Q C 2.513 178.036 176.000 -0.796 0.000 0.974 257 Q CA 1.362 56.911 55.803 -0.423 0.000 0.840 257 Q CB -0.657 27.836 28.738 -0.409 0.000 0.898 257 Q HN 0.518 nan 8.270 nan 0.000 0.430 258 I N 0.605 120.845 120.570 -0.550 0.000 2.179 258 I HA -0.263 3.907 4.170 0.001 0.000 0.242 258 I C 2.332 178.299 176.117 -0.251 0.000 1.088 258 I CA 0.866 61.879 61.300 -0.478 0.000 1.357 258 I CB -0.282 37.401 38.000 -0.529 0.000 1.051 258 I HN 0.089 nan 8.210 nan 0.000 0.409 259 I N 0.239 120.712 120.570 -0.162 0.000 2.118 259 I HA -0.378 3.793 4.170 0.001 0.000 0.241 259 I C 2.538 178.680 176.117 0.041 0.000 1.070 259 I CA 1.894 63.195 61.300 0.002 0.000 1.327 259 I CB -0.664 37.394 38.000 0.097 0.000 1.034 259 I HN 0.271 nan 8.210 nan 0.000 0.405 260 T N 0.977 115.510 114.554 -0.035 0.000 2.699 260 T HA -0.187 4.163 4.350 0.001 0.000 0.268 260 T C 1.660 176.397 174.700 0.062 0.000 1.036 260 T CA 1.464 63.553 62.100 -0.018 0.000 1.147 260 T CB -0.365 68.473 68.868 -0.049 0.000 0.862 260 T HN 0.097 nan 8.240 nan 0.000 0.446 261 F N 1.473 121.431 119.950 0.014 0.000 2.120 261 F HA -0.064 4.463 4.527 0.000 0.000 0.300 261 F C 2.183 178.006 175.800 0.039 0.000 1.095 261 F CA 0.498 58.503 58.000 0.010 0.000 1.249 261 F CB -1.273 37.755 39.000 0.046 0.000 0.995 261 F HN 0.186 nan 8.300 nan 0.000 0.480 262 L N -1.157 120.248 121.223 0.302 0.000 2.023 262 L HA -0.157 4.183 4.340 0.001 0.000 0.205 262 L C 2.378 179.414 176.870 0.277 0.000 1.073 262 L CA 0.745 55.741 54.840 0.261 0.000 0.745 262 L CB -0.925 41.252 42.059 0.195 0.000 0.900 262 L HN -0.024 nan 8.230 nan 0.000 0.435 263 I N 1.043 121.725 120.570 0.187 0.000 2.248 263 I HA -0.268 3.903 4.170 0.001 0.000 0.248 263 I C 2.644 178.727 176.117 -0.056 0.000 1.107 263 I CA 1.764 63.145 61.300 0.135 0.000 1.373 263 I CB -0.794 37.300 38.000 0.157 0.000 1.055 263 I HN 0.201 nan 8.210 nan 0.000 0.418 264 A N -0.805 121.904 122.820 -0.185 0.000 1.997 264 A HA 0.434 4.754 4.320 0.001 0.000 0.212 264 A C 1.863 179.339 177.584 -0.181 0.000 1.178 264 A CA 0.978 52.749 52.037 -0.443 0.000 0.698 264 A CB -0.506 18.095 19.000 -0.665 0.000 0.842 264 A HN 0.387 nan 8.150 nan 0.000 0.458 265 G N -1.035 107.749 108.800 -0.027 0.000 4.951 265 G HA2 0.446 4.406 3.960 0.001 0.000 0.282 265 G HA3 0.446 4.406 3.960 0.001 0.000 0.282 265 G C 0.051 175.046 174.900 0.160 0.000 1.301 265 G CA 0.651 45.774 45.100 0.038 0.000 0.975 265 G HN 0.695 nan 8.290 nan 0.000 0.589 266 H N -2.934 116.169 119.070 0.055 0.000 2.312 266 H HA 0.280 4.837 4.556 0.001 0.000 0.215 266 H C 1.501 176.865 175.328 0.060 0.000 0.870 266 H CA 0.481 56.571 56.048 0.071 0.000 0.982 266 H CB 0.244 30.037 29.762 0.052 0.000 1.330 266 H HN 0.043 nan 8.280 nan 0.000 0.399 267 E N 0.957 120.650 120.200 -0.844 0.000 2.106 267 E HA -0.108 4.243 4.350 0.001 0.000 0.192 267 E C 1.972 178.475 176.600 -0.161 0.000 0.984 267 E CA 1.908 57.985 56.400 -0.539 0.000 0.806 267 E CB -0.050 29.378 29.700 -0.453 0.000 0.750 267 E HN 0.764 nan 8.360 nan 0.000 0.458 268 T N -1.578 112.926 114.554 -0.082 0.000 2.746 268 T HA -0.097 4.253 4.350 0.001 0.000 0.267 268 T C 2.050 176.794 174.700 0.074 0.000 1.039 268 T CA 1.761 63.872 62.100 0.019 0.000 1.142 268 T CB -0.637 68.248 68.868 0.029 0.000 0.866 268 T HN -0.033 nan 8.240 nan 0.000 0.444 269 T N 1.617 116.223 114.554 0.087 0.000 2.812 269 T HA -0.024 4.327 4.350 0.001 0.000 0.264 269 T C 2.330 177.103 174.700 0.121 0.000 1.042 269 T CA 1.220 63.405 62.100 0.143 0.000 1.140 269 T CB -0.583 68.396 68.868 0.184 0.000 0.870 269 T HN 0.456 nan 8.240 nan 0.000 0.445 270 S N 0.758 116.504 115.700 0.076 0.000 2.353 270 S HA -0.107 4.364 4.470 0.001 0.000 0.222 270 S C 2.438 177.070 174.600 0.053 0.000 1.035 270 S CA 1.815 60.051 58.200 0.061 0.000 1.025 270 S CB -1.008 62.201 63.200 0.016 0.000 0.902 270 S HN 0.601 nan 8.310 nan 0.000 0.440 271 G N 1.810 110.637 108.800 0.046 0.000 2.476 271 G HA2 -0.232 3.729 3.960 0.001 0.000 0.218 271 G HA3 -0.232 3.729 3.960 0.001 0.000 0.218 271 G C 1.406 176.441 174.900 0.225 0.000 1.164 271 G CA 1.305 46.453 45.100 0.079 0.000 0.768 271 G HN 0.525 nan 8.290 nan 0.000 0.560 272 L N 0.363 121.737 121.223 0.251 0.000 2.012 272 L HA 0.053 4.393 4.340 0.001 0.000 0.210 272 L C 2.684 179.712 176.870 0.263 0.000 1.073 272 L CA 1.541 56.560 54.840 0.299 0.000 0.748 272 L CB -0.595 41.597 42.059 0.222 0.000 0.891 272 L HN 0.228 nan 8.230 nan 0.000 0.431 273 L N -1.092 120.242 121.223 0.185 0.000 2.131 273 L HA -0.178 4.163 4.340 0.001 0.000 0.210 273 L C 2.439 179.403 176.870 0.156 0.000 1.092 273 L CA 1.303 56.241 54.840 0.162 0.000 0.759 273 L CB -0.439 41.700 42.059 0.133 0.000 0.903 273 L HN 0.278 nan 8.230 nan 0.000 0.435 274 S N -0.651 115.113 115.700 0.106 0.000 2.357 274 S HA -0.097 4.373 4.470 0.001 0.000 0.221 274 S C 1.750 176.329 174.600 -0.035 0.000 1.031 274 S CA 1.043 59.274 58.200 0.052 0.000 0.982 274 S CB -0.327 62.810 63.200 -0.106 0.000 0.853 274 S HN 0.210 nan 8.310 nan 0.000 0.458 275 F N 2.172 122.149 119.950 0.046 0.000 2.126 275 F HA -0.086 4.442 4.527 0.002 0.000 0.299 275 F C 2.575 178.462 175.800 0.145 0.000 1.096 275 F CA 0.703 58.714 58.000 0.018 0.000 1.255 275 F CB -0.970 38.142 39.000 0.188 0.000 0.997 275 F HN 0.176 nan 8.300 nan 0.000 0.479 276 A N -0.262 122.790 122.820 0.387 0.000 1.877 276 A HA -0.167 4.153 4.320 0.001 0.000 0.216 276 A C 2.130 179.811 177.584 0.162 0.000 1.186 276 A CA 1.560 53.789 52.037 0.319 0.000 0.620 276 A CB -1.126 18.034 19.000 0.267 0.000 0.822 276 A HN 0.318 nan 8.150 nan 0.000 0.443 277 L N -1.367 119.941 121.223 0.140 0.000 2.046 277 L HA -0.145 4.195 4.340 0.001 0.000 0.208 277 L C 2.287 179.218 176.870 0.102 0.000 1.077 277 L CA 2.396 57.295 54.840 0.099 0.000 0.747 277 L CB -1.108 41.031 42.059 0.133 0.000 0.896 277 L HN 0.567 nan 8.230 nan 0.000 0.432 278 Y N -0.543 119.610 120.300 -0.244 0.000 2.053 278 Y HA -0.339 4.211 4.550 -0.000 0.000 0.277 278 Y C 2.236 177.877 175.900 -0.432 0.000 1.159 278 Y CA 2.174 59.820 58.100 -0.757 0.000 1.125 278 Y CB -0.778 36.941 38.460 -1.235 0.000 0.969 278 Y HN 0.183 nan 8.280 nan 0.000 0.492 279 F N 0.183 119.871 119.950 -0.436 0.000 2.161 279 F HA -0.257 4.272 4.527 0.002 0.000 0.300 279 F C 2.351 177.769 175.800 -0.637 0.000 1.089 279 F CA 1.531 59.056 58.000 -0.791 0.000 1.282 279 F CB -0.970 37.134 39.000 -1.494 0.000 1.010 279 F HN 0.118 nan 8.300 nan 0.000 0.485 280 L N -0.161 120.941 121.223 -0.202 0.000 2.017 280 L HA -0.191 4.149 4.340 0.001 0.000 0.208 280 L C 2.605 179.454 176.870 -0.035 0.000 1.073 280 L CA 1.558 56.372 54.840 -0.043 0.000 0.745 280 L CB -1.010 41.070 42.059 0.035 0.000 0.894 280 L HN 0.166 nan 8.230 nan 0.000 0.432 281 V N -2.999 116.880 119.914 -0.059 0.000 2.594 281 V HA -0.180 3.940 4.120 0.001 0.000 0.253 281 V C 2.219 178.259 176.094 -0.091 0.000 1.069 281 V CA 1.398 63.688 62.300 -0.016 0.000 1.082 281 V CB -0.657 31.217 31.823 0.085 0.000 0.680 281 V HN 0.329 nan 8.190 nan 0.000 0.469 282 K N 1.068 121.325 120.400 -0.239 0.000 2.418 282 K HA 0.168 4.489 4.320 0.001 0.000 0.195 282 K C 0.313 176.868 176.600 -0.075 0.000 1.035 282 K CA 0.313 56.470 56.287 -0.216 0.000 1.003 282 K CB -0.222 32.020 32.500 -0.431 0.000 0.793 282 K HN 0.608 nan 8.250 nan 0.000 0.494 283 N N 1.419 120.100 118.700 -0.031 0.000 2.790 283 N HA 0.130 4.870 4.740 0.001 0.000 0.256 283 N C -2.349 173.200 175.510 0.064 0.000 1.409 283 N CA -1.074 52.013 53.050 0.061 0.000 0.799 283 N CB 1.710 40.303 38.487 0.177 0.000 1.170 283 N HN -0.127 nan 8.380 nan 0.000 0.507 284 P HA -0.094 nan 4.420 nan 0.000 0.223 284 P C 0.834 178.124 177.300 -0.017 0.000 1.151 284 P CA 1.278 64.355 63.100 -0.038 0.000 0.787 284 P CB 0.281 31.915 31.700 -0.109 0.000 0.788 285 H N -1.174 117.956 119.070 0.101 0.000 2.423 285 H HA -0.039 4.517 4.556 0.001 0.000 0.297 285 H C 1.905 177.310 175.328 0.129 0.000 1.075 285 H CA 0.576 56.681 56.048 0.094 0.000 1.342 285 H CB -0.311 29.499 29.762 0.081 0.000 1.395 285 H HN -0.107 nan 8.280 nan 0.000 0.530 286 V N 0.761 120.856 119.914 0.301 0.000 2.323 286 V HA -0.221 3.899 4.120 0.001 0.000 0.244 286 V C 2.403 178.703 176.094 0.344 0.000 1.041 286 V CA 1.534 64.056 62.300 0.370 0.000 1.025 286 V CB -0.542 31.546 31.823 0.442 0.000 0.656 286 V HN 0.365 nan 8.190 nan 0.000 0.451 287 L N -0.094 121.277 121.223 0.247 0.000 2.043 287 L HA -0.302 4.038 4.340 0.001 0.000 0.212 287 L C 2.687 179.674 176.870 0.195 0.000 1.075 287 L CA 2.334 57.303 54.840 0.215 0.000 0.752 287 L CB -0.338 41.821 42.059 0.167 0.000 0.891 287 L HN 0.455 nan 8.230 nan 0.000 0.432 288 Q N -0.111 119.785 119.800 0.160 0.000 2.079 288 Q HA -0.300 4.040 4.340 0.001 0.000 0.200 288 Q C 2.277 178.326 176.000 0.081 0.000 0.974 288 Q CA 1.927 57.803 55.803 0.121 0.000 0.840 288 Q CB -0.077 28.732 28.738 0.118 0.000 0.898 288 Q HN 0.464 nan 8.270 nan 0.000 0.430 289 K N -0.240 120.190 120.400 0.050 0.000 2.057 289 K HA -0.142 4.178 4.320 0.001 0.000 0.207 289 K C 1.980 178.528 176.600 -0.086 0.000 1.049 289 K CA 1.238 57.445 56.287 -0.133 0.000 0.931 289 K CB -0.188 32.083 32.500 -0.381 0.000 0.714 289 K HN 0.302 nan 8.250 nan 0.000 0.440 290 A N 0.784 123.719 122.820 0.191 0.000 1.898 290 A HA -0.085 4.235 4.320 0.001 0.000 0.216 290 A C 2.279 179.978 177.584 0.191 0.000 1.181 290 A CA 1.788 54.027 52.037 0.337 0.000 0.620 290 A CB -0.745 18.495 19.000 0.401 0.000 0.819 290 A HN 0.435 nan 8.150 nan 0.000 0.442 291 A N -0.202 122.715 122.820 0.162 0.000 1.933 291 A HA -0.155 4.165 4.320 0.001 0.000 0.218 291 A C 1.888 179.517 177.584 0.076 0.000 1.175 291 A CA 1.666 53.781 52.037 0.131 0.000 0.628 291 A CB -0.496 18.587 19.000 0.138 0.000 0.814 291 A HN 0.635 nan 8.150 nan 0.000 0.444 292 E N -0.582 119.648 120.200 0.050 0.000 2.077 292 E HA -0.222 4.128 4.350 0.001 0.000 0.193 292 E C 2.060 178.670 176.600 0.017 0.000 0.989 292 E CA 1.295 57.706 56.400 0.017 0.000 0.800 292 E CB -0.140 29.554 29.700 -0.010 0.000 0.746 292 E HN 0.815 nan 8.360 nan 0.000 0.452 293 E N 0.659 120.876 120.200 0.029 0.000 2.038 293 E HA -0.250 4.100 4.350 0.001 0.000 0.195 293 E C 2.090 178.722 176.600 0.053 0.000 1.000 293 E CA 1.097 57.525 56.400 0.047 0.000 0.803 293 E CB -0.118 29.640 29.700 0.097 0.000 0.750 293 E HN 0.226 nan 8.360 nan 0.000 0.448 294 A N 1.325 124.188 122.820 0.072 0.000 1.884 294 A HA -0.248 4.072 4.320 0.001 0.000 0.219 294 A C 2.446 180.042 177.584 0.020 0.000 1.197 294 A CA 2.514 54.586 52.037 0.058 0.000 0.637 294 A CB -1.098 17.952 19.000 0.085 0.000 0.827 294 A HN 0.465 nan 8.150 nan 0.000 0.450 295 A N -0.673 122.152 122.820 0.009 0.000 1.933 295 A HA -0.148 4.172 4.320 0.001 0.000 0.218 295 A C 2.266 179.843 177.584 -0.012 0.000 1.175 295 A CA 1.812 53.838 52.037 -0.019 0.000 0.628 295 A CB -0.456 18.532 19.000 -0.019 0.000 0.814 295 A HN 0.607 nan 8.150 nan 0.000 0.444 296 R N -0.620 119.880 120.500 0.001 0.000 2.115 296 R HA -0.022 4.319 4.340 0.001 0.000 0.226 296 R C 1.605 177.909 176.300 0.006 0.000 1.100 296 R CA 1.620 57.721 56.100 0.001 0.000 0.980 296 R CB -0.165 30.137 30.300 0.003 0.000 0.875 296 R HN 0.299 nan 8.270 nan 0.000 0.445 297 V N 1.044 120.966 119.914 0.013 0.000 2.426 297 V HA -0.010 4.111 4.120 0.001 0.000 0.242 297 V C 1.341 177.444 176.094 0.014 0.000 1.036 297 V CA 0.777 63.086 62.300 0.016 0.000 1.044 297 V CB -0.026 31.811 31.823 0.024 0.000 0.688 297 V HN 0.219 nan 8.190 nan 0.000 0.462 298 L N 2.356 123.586 121.223 0.012 0.000 2.437 298 L HA 0.101 4.441 4.340 0.001 0.000 0.243 298 L C 1.530 178.401 176.870 0.001 0.000 1.346 298 L CA -0.089 54.760 54.840 0.014 0.000 1.233 298 L CB 0.100 42.171 42.059 0.020 0.000 1.436 298 L HN 0.319 nan 8.230 nan 0.000 0.416 299 V N -3.757 116.161 119.914 0.006 0.000 2.970 299 V HA 0.011 4.132 4.120 0.001 0.000 0.260 299 V C 0.748 176.847 176.094 0.008 0.000 1.100 299 V CA 0.765 63.065 62.300 0.001 0.000 1.122 299 V CB -0.364 31.460 31.823 0.003 0.000 0.721 299 V HN 0.419 nan 8.190 nan 0.000 0.483 300 D N 0.779 121.192 120.400 0.022 0.000 2.268 300 D HA 0.367 5.007 4.640 0.001 0.000 0.249 300 D C -1.785 174.542 176.300 0.045 0.000 1.008 300 D CA -1.870 52.149 54.000 0.032 0.000 0.939 300 D CB 1.530 42.354 40.800 0.040 0.000 1.170 300 D HN 0.042 nan 8.370 nan 0.000 0.468 301 P HA -0.100 nan 4.420 nan 0.000 0.218 301 P C 0.327 177.676 177.300 0.082 0.000 1.148 301 P CA 1.036 64.173 63.100 0.062 0.000 0.822 301 P CB 0.258 31.983 31.700 0.042 0.000 0.784 302 V N -6.750 113.209 119.914 0.075 0.000 2.962 302 V HA 0.694 4.814 4.120 0.001 0.000 0.313 302 V C -3.073 173.087 176.094 0.111 0.000 1.099 302 V CA -3.114 59.239 62.300 0.088 0.000 0.971 302 V CB 1.703 33.567 31.823 0.069 0.000 1.028 302 V HN -0.318 nan 8.190 nan 0.000 0.430 303 P HA 0.369 nan 4.420 nan 0.000 0.279 303 P C -0.192 177.273 177.300 0.274 0.000 1.239 303 P CA 0.085 63.282 63.100 0.162 0.000 0.789 303 P CB 0.946 32.735 31.700 0.147 0.000 0.933 304 S N 2.325 118.116 115.700 0.153 0.000 2.669 304 S HA 0.150 4.621 4.470 0.001 0.000 0.270 304 S C 0.998 175.502 174.600 -0.160 0.000 1.225 304 S CA -0.301 57.932 58.200 0.055 0.000 0.991 304 S CB 0.160 63.375 63.200 0.024 0.000 0.987 304 S HN 0.457 nan 8.310 nan 0.000 0.552 305 Y N 1.866 121.725 120.300 -0.734 0.000 2.102 305 Y HA -0.206 4.344 4.550 -0.000 0.000 0.280 305 Y C 2.205 178.052 175.900 -0.088 0.000 1.178 305 Y CA 2.285 60.063 58.100 -0.536 0.000 1.146 305 Y CB -0.357 37.843 38.460 -0.434 0.000 0.968 305 Y HN 0.731 nan 8.280 nan 0.000 0.504 306 K N -0.284 120.101 120.400 -0.025 0.000 2.057 306 K HA -0.223 4.098 4.320 0.001 0.000 0.207 306 K C 2.095 178.650 176.600 -0.075 0.000 1.049 306 K CA 1.797 58.056 56.287 -0.046 0.000 0.931 306 K CB -0.316 32.207 32.500 0.039 0.000 0.714 306 K HN 0.509 nan 8.250 nan 0.000 0.440 307 Q N 0.574 120.351 119.800 -0.039 0.000 2.096 307 Q HA -0.146 4.194 4.340 0.001 0.000 0.204 307 Q C 2.195 178.171 176.000 -0.041 0.000 0.982 307 Q CA 1.385 57.177 55.803 -0.018 0.000 0.850 307 Q CB -0.155 28.592 28.738 0.015 0.000 0.901 307 Q HN 0.086 nan 8.270 nan 0.000 0.422 308 V N 1.330 121.198 119.914 -0.077 0.000 2.343 308 V HA -0.249 3.871 4.120 0.001 0.000 0.247 308 V C 1.940 177.951 176.094 -0.138 0.000 1.051 308 V CA 1.635 63.856 62.300 -0.132 0.000 1.036 308 V CB -0.443 31.214 31.823 -0.277 0.000 0.654 308 V HN 0.308 nan 8.190 nan 0.000 0.451 309 K N -0.277 120.015 120.400 -0.180 0.000 2.442 309 K HA -0.238 4.082 4.320 0.001 0.000 0.200 309 K C 1.912 178.483 176.600 -0.049 0.000 1.045 309 K CA 1.268 57.481 56.287 -0.122 0.000 0.937 309 K CB -0.092 32.309 32.500 -0.165 0.000 0.757 309 K HN 0.459 nan 8.250 nan 0.000 0.474 310 Q N 0.032 119.810 119.800 -0.037 0.000 2.282 310 Q HA 0.170 4.511 4.340 0.001 0.000 0.206 310 Q C 0.062 176.074 176.000 0.020 0.000 0.878 310 Q CA -0.108 55.694 55.803 -0.002 0.000 0.944 310 Q CB 0.572 29.311 28.738 0.001 0.000 1.100 310 Q HN 0.159 nan 8.270 nan 0.000 0.509 311 L N 1.599 122.831 121.223 0.014 0.000 2.376 311 L HA 0.069 4.410 4.340 0.001 0.000 0.250 311 L C 1.394 178.303 176.870 0.065 0.000 1.335 311 L CA 0.071 54.939 54.840 0.047 0.000 1.214 311 L CB -0.074 42.006 42.059 0.035 0.000 1.395 311 L HN 0.147 nan 8.230 nan 0.000 0.424 312 K N 1.047 121.498 120.400 0.084 0.000 2.002 312 K HA -0.251 4.070 4.320 0.001 0.000 0.209 312 K C 1.907 178.577 176.600 0.117 0.000 1.048 312 K CA 1.747 58.089 56.287 0.092 0.000 0.930 312 K CB -0.072 32.489 32.500 0.102 0.000 0.714 312 K HN 0.416 nan 8.250 nan 0.000 0.438 313 Y N 0.884 121.208 120.300 0.041 0.000 2.242 313 Y HA -0.172 4.378 4.550 0.001 0.000 0.291 313 Y C 1.853 177.790 175.900 0.062 0.000 1.137 313 Y CA 1.092 59.223 58.100 0.052 0.000 1.181 313 Y CB 0.004 38.497 38.460 0.056 0.000 0.989 313 Y HN -0.141 nan 8.280 nan 0.000 0.527 314 V N -0.360 119.629 119.914 0.125 0.000 2.407 314 V HA -0.272 3.848 4.120 0.001 0.000 0.248 314 V C 2.556 178.644 176.094 -0.010 0.000 1.055 314 V CA 1.876 64.216 62.300 0.066 0.000 1.049 314 V CB -1.482 30.400 31.823 0.098 0.000 0.662 314 V HN 0.606 nan 8.190 nan 0.000 0.455 315 G N -0.755 108.038 108.800 -0.012 0.000 2.422 315 G HA2 -0.264 3.697 3.960 0.001 0.000 0.218 315 G HA3 -0.264 3.697 3.960 0.001 0.000 0.218 315 G C 1.623 176.455 174.900 -0.113 0.000 1.146 315 G CA 1.020 46.103 45.100 -0.029 0.000 0.769 315 G HN 0.440 nan 8.290 nan 0.000 0.547 316 M N -0.092 119.404 119.600 -0.173 0.000 2.175 316 M HA -0.004 4.476 4.480 0.001 0.000 0.264 316 M C 2.659 178.747 176.300 -0.353 0.000 1.063 316 M CA 0.687 55.829 55.300 -0.264 0.000 1.119 316 M CB -0.173 32.271 32.600 -0.261 0.000 1.377 316 M HN 0.090 nan 8.290 nan 0.000 0.415 317 V N 0.721 120.441 119.914 -0.324 0.000 2.287 317 V HA -0.277 3.843 4.120 0.001 0.000 0.248 317 V C 2.238 178.351 176.094 0.032 0.000 1.053 317 V CA 1.770 64.002 62.300 -0.113 0.000 1.027 317 V CB -0.604 31.232 31.823 0.022 0.000 0.646 317 V HN 0.447 nan 8.190 nan 0.000 0.447 318 L N -0.248 120.975 121.223 -0.001 0.000 2.056 318 L HA -0.180 4.160 4.340 0.001 0.000 0.207 318 L C 2.235 179.088 176.870 -0.028 0.000 1.078 318 L CA 2.008 56.885 54.840 0.061 0.000 0.749 318 L CB -0.750 41.356 42.059 0.078 0.000 0.901 318 L HN 0.401 nan 8.230 nan 0.000 0.433 319 N N -0.515 118.034 118.700 -0.252 0.000 2.120 319 N HA -0.242 4.498 4.740 0.001 0.000 0.188 319 N C 1.795 176.925 175.510 -0.634 0.000 1.024 319 N CA 1.027 53.759 53.050 -0.531 0.000 0.852 319 N CB 0.006 37.718 38.487 -1.292 0.000 1.003 319 N HN 0.225 nan 8.380 nan 0.000 0.424 320 E N 1.071 120.915 120.200 -0.594 0.000 2.110 320 E HA -0.060 4.291 4.350 0.001 0.000 0.193 320 E C 1.793 178.282 176.600 -0.186 0.000 0.988 320 E CA 1.193 57.327 56.400 -0.444 0.000 0.804 320 E CB -0.220 28.998 29.700 -0.803 0.000 0.745 320 E HN 0.360 nan 8.360 nan 0.000 0.458 321 A N 0.406 123.316 122.820 0.149 0.000 1.902 321 A HA -0.129 4.192 4.320 0.001 0.000 0.217 321 A C 2.273 179.977 177.584 0.201 0.000 1.181 321 A CA 1.365 53.626 52.037 0.373 0.000 0.623 321 A CB -0.699 18.620 19.000 0.532 0.000 0.818 321 A HN 0.353 nan 8.150 nan 0.000 0.443 322 L N -1.212 120.086 121.223 0.126 0.000 2.201 322 L HA -0.132 4.208 4.340 0.001 0.000 0.212 322 L C 2.752 179.716 176.870 0.156 0.000 1.105 322 L CA 1.336 56.237 54.840 0.102 0.000 0.775 322 L CB -0.399 41.696 42.059 0.060 0.000 0.913 322 L HN 0.480 nan 8.230 nan 0.000 0.440 323 R N 0.546 121.115 120.500 0.115 0.000 2.073 323 R HA -0.155 4.185 4.340 0.001 0.000 0.234 323 R C 2.277 178.511 176.300 -0.110 0.000 1.134 323 R CA 1.439 57.495 56.100 -0.074 0.000 0.952 323 R CB -0.120 29.917 30.300 -0.437 0.000 0.850 323 R HN 0.293 nan 8.270 nan 0.000 0.433 324 L N -1.332 119.745 121.223 -0.244 0.000 2.095 324 L HA -0.045 4.295 4.340 0.001 0.000 0.204 324 L C 0.414 176.783 176.870 -0.836 0.000 1.080 324 L CA 0.869 55.402 54.840 -0.511 0.000 0.759 324 L CB 0.008 41.834 42.059 -0.389 0.000 0.914 324 L HN 0.249 nan 8.230 nan 0.000 0.439 325 W N 0.337 121.554 121.300 -0.138 0.000 2.104 325 W HA 0.286 4.948 4.660 0.003 0.000 0.291 325 W C -2.260 174.102 176.519 -0.262 0.000 0.936 325 W CA -1.850 55.259 57.345 -0.394 0.000 1.856 325 W CB 0.368 29.101 29.460 -1.212 0.000 2.036 325 W HN -0.192 nan 8.180 nan 0.000 0.393 326 P HA -0.023 nan 4.420 nan 0.000 0.263 326 P C 1.031 178.352 177.300 0.036 0.000 1.195 326 P CA 0.749 63.851 63.100 0.003 0.000 0.762 326 P CB 1.314 32.988 31.700 -0.044 0.000 0.799 327 T N 0.059 114.636 114.554 0.039 0.000 3.067 327 T HA 0.142 4.493 4.350 0.001 0.000 0.261 327 T C 0.979 175.727 174.700 0.081 0.000 1.110 327 T CA 0.247 62.415 62.100 0.113 0.000 1.113 327 T CB 0.006 68.974 68.868 0.167 0.000 0.917 327 T HN 0.452 nan 8.240 nan 0.000 0.499 328 A N 3.156 126.001 122.820 0.042 0.000 2.511 328 A HA 0.601 4.921 4.320 0.001 0.000 0.340 328 A C -1.624 176.000 177.584 0.066 0.000 1.396 328 A CA -1.599 50.485 52.037 0.077 0.000 0.887 328 A CB 0.942 20.006 19.000 0.108 0.000 1.145 328 A HN 0.218 nan 8.150 nan 0.000 0.497 329 P HA 0.222 nan 4.420 nan 0.000 0.251 329 P C 0.256 177.561 177.300 0.008 0.000 1.223 329 P CA 0.777 63.897 63.100 0.033 0.000 0.796 329 P CB 0.517 32.256 31.700 0.065 0.000 1.068 330 A N 0.250 123.091 122.820 0.035 0.000 2.475 330 A HA 0.722 5.042 4.320 0.001 0.000 0.301 330 A C -1.196 176.436 177.584 0.080 0.000 1.059 330 A CA -0.625 51.398 52.037 -0.024 0.000 0.710 330 A CB 1.132 20.103 19.000 -0.049 0.000 1.288 330 A HN 0.075 nan 8.150 nan 0.000 0.408 331 F N -0.172 119.700 119.950 -0.129 0.000 2.599 331 F HA 0.852 5.377 4.527 -0.002 0.000 0.311 331 F C -0.211 175.472 175.800 -0.195 0.000 1.076 331 F CA -0.897 57.010 58.000 -0.155 0.000 0.937 331 F CB 1.580 40.503 39.000 -0.128 0.000 1.282 331 F HN 0.490 nan 8.300 nan 0.000 0.460 332 S N 2.374 118.043 115.700 -0.053 0.000 2.549 332 S HA 0.874 5.344 4.470 0.001 0.000 0.297 332 S C -1.059 173.518 174.600 -0.037 0.000 1.115 332 S CA -0.518 57.594 58.200 -0.148 0.000 1.059 332 S CB 0.846 63.949 63.200 -0.162 0.000 1.046 332 S HN 0.693 nan 8.310 nan 0.000 0.506 333 L N 3.562 124.743 121.223 -0.070 0.000 2.350 333 L HA 0.665 5.006 4.340 0.001 0.000 0.260 333 L C -1.321 175.624 176.870 0.125 0.000 1.015 333 L CA -1.164 53.679 54.840 0.006 0.000 0.821 333 L CB 1.967 43.967 42.059 -0.098 0.000 1.370 333 L HN 0.820 nan 8.230 nan 0.000 0.416 334 Y N -0.065 120.321 120.300 0.143 0.000 2.512 334 Y HA 0.853 5.405 4.550 0.004 0.000 0.348 334 Y C -0.314 175.737 175.900 0.253 0.000 0.990 334 Y CA -1.485 56.715 58.100 0.166 0.000 1.033 334 Y CB 1.397 39.934 38.460 0.129 0.000 1.259 334 Y HN 0.578 nan 8.280 nan 0.000 0.461 335 A N 3.721 126.704 122.820 0.271 0.000 2.451 335 A HA 0.254 4.574 4.320 0.001 0.000 0.266 335 A C 0.607 178.152 177.584 -0.064 0.000 1.119 335 A CA -0.537 51.489 52.037 -0.018 0.000 0.786 335 A CB 0.174 19.198 19.000 0.040 0.000 1.061 335 A HN 0.985 nan 8.150 nan 0.000 0.503 336 K N 0.913 121.147 120.400 -0.277 0.000 2.148 336 K HA -0.022 4.298 4.320 0.001 0.000 0.204 336 K C 0.246 176.801 176.600 -0.074 0.000 1.050 336 K CA 1.088 57.302 56.287 -0.122 0.000 0.942 336 K CB 0.109 32.499 32.500 -0.183 0.000 0.724 336 K HN 0.751 nan 8.250 nan 0.000 0.446 337 E N 0.175 120.289 120.200 -0.144 0.000 2.458 337 E HA 0.151 4.502 4.350 0.001 0.000 0.278 337 E C -1.402 175.138 176.600 -0.100 0.000 1.004 337 E CA -0.763 55.579 56.400 -0.096 0.000 0.823 337 E CB 0.964 30.604 29.700 -0.101 0.000 1.396 337 E HN -0.082 nan 8.360 nan 0.000 0.463 338 D N 1.037 121.403 120.400 -0.057 0.000 2.533 338 D HA 0.217 4.858 4.640 0.001 0.000 0.236 338 D C -0.101 176.165 176.300 -0.057 0.000 1.137 338 D CA 1.106 55.084 54.000 -0.037 0.000 0.867 338 D CB 0.566 41.354 40.800 -0.019 0.000 1.170 338 D HN 0.209 nan 8.370 nan 0.000 0.474 339 T N 0.333 114.867 114.554 -0.034 0.000 2.769 339 T HA 0.470 4.821 4.350 0.001 0.000 0.306 339 T C -1.627 173.099 174.700 0.044 0.000 1.400 339 T CA -0.665 61.417 62.100 -0.031 0.000 1.007 339 T CB 1.038 69.827 68.868 -0.132 0.000 1.392 339 T HN -0.016 nan 8.240 nan 0.000 0.500 340 V N 3.170 123.119 119.914 0.059 0.000 2.448 340 V HA 0.586 4.706 4.120 0.001 0.000 0.295 340 V C -0.402 175.772 176.094 0.133 0.000 1.025 340 V CA -0.865 61.489 62.300 0.089 0.000 0.859 340 V CB 1.357 33.208 31.823 0.047 0.000 0.988 340 V HN 0.765 nan 8.190 nan 0.000 0.431 341 L N 4.693 126.028 121.223 0.187 0.000 2.313 341 L HA 0.659 4.999 4.340 0.001 0.000 0.282 341 L C 1.225 178.211 176.870 0.193 0.000 1.092 341 L CA 1.395 56.358 54.840 0.205 0.000 0.831 341 L CB 0.627 42.815 42.059 0.215 0.000 1.159 341 L HN 0.994 nan 8.230 nan 0.000 0.442 342 G N 3.403 112.284 108.800 0.134 0.000 2.233 342 G HA2 -0.182 3.779 3.960 0.001 0.000 0.270 342 G HA3 -0.182 3.779 3.960 0.001 0.000 0.270 342 G C 1.044 175.962 174.900 0.029 0.000 1.011 342 G CA 0.717 45.876 45.100 0.099 0.000 0.762 342 G HN 1.875 nan 8.290 nan 0.000 0.511 343 G N -1.457 107.351 108.800 0.014 0.000 2.189 343 G HA2 -0.307 3.653 3.960 0.001 0.000 0.267 343 G HA3 -0.307 3.653 3.960 0.001 0.000 0.267 343 G C 0.679 175.519 174.900 -0.100 0.000 0.975 343 G CA 1.511 46.593 45.100 -0.030 0.000 0.644 343 G HN 0.859 nan 8.290 nan 0.000 0.537 344 E N -1.982 118.105 120.200 -0.188 0.000 2.441 344 E HA 0.257 4.607 4.350 0.001 0.000 0.207 344 E C -0.386 175.925 176.600 -0.481 0.000 0.803 344 E CA -0.102 56.028 56.400 -0.450 0.000 1.240 344 E CB 0.619 29.782 29.700 -0.895 0.000 1.233 344 E HN 0.453 nan 8.360 nan 0.000 0.590 345 Y N 2.320 122.635 120.300 0.025 0.000 2.587 345 Y HA 0.315 4.864 4.550 -0.001 0.000 0.328 345 Y C -2.341 173.580 175.900 0.035 0.000 0.980 345 Y CA -3.350 54.766 58.100 0.027 0.000 1.272 345 Y CB 0.646 39.119 38.460 0.022 0.000 1.094 345 Y HN -0.056 nan 8.280 nan 0.000 0.503 346 P HA 0.174 nan 4.420 nan 0.000 0.271 346 P C -0.665 176.703 177.300 0.113 0.000 1.216 346 P CA 0.227 63.386 63.100 0.099 0.000 0.771 346 P CB 1.398 33.134 31.700 0.059 0.000 0.864 347 L N 2.127 123.411 121.223 0.102 0.000 2.371 347 L HA 0.488 4.829 4.340 0.001 0.000 0.262 347 L C 0.608 177.517 176.870 0.066 0.000 1.006 347 L CA -0.903 53.996 54.840 0.099 0.000 0.818 347 L CB 2.283 44.432 42.059 0.149 0.000 1.354 347 L HN 0.284 nan 8.230 nan 0.000 0.415 348 E N 0.758 120.992 120.200 0.057 0.000 2.222 348 E HA 0.281 4.632 4.350 0.001 0.000 0.267 348 E C -0.955 175.669 176.600 0.040 0.000 0.963 348 E CA -1.117 55.304 56.400 0.035 0.000 0.837 348 E CB 1.951 31.668 29.700 0.028 0.000 1.183 348 E HN 0.322 nan 8.360 nan 0.000 0.403 349 K N 0.490 120.901 120.400 0.019 0.000 2.513 349 K HA -0.143 4.177 4.320 0.001 0.000 0.275 349 K C 0.727 177.365 176.600 0.062 0.000 1.025 349 K CA 1.443 57.747 56.287 0.029 0.000 1.125 349 K CB -0.305 32.199 32.500 0.006 0.000 0.843 349 K HN 0.803 nan 8.250 nan 0.000 0.486 350 G N 3.039 111.924 108.800 0.141 0.000 2.195 350 G HA2 -0.220 3.741 3.960 0.001 0.000 0.246 350 G HA3 -0.220 3.741 3.960 0.001 0.000 0.246 350 G C -0.359 174.627 174.900 0.143 0.000 0.984 350 G CA 0.154 45.339 45.100 0.141 0.000 0.633 350 G HN 0.729 nan 8.290 nan 0.000 0.525 351 D N 1.714 122.194 120.400 0.135 0.000 2.414 351 D HA 0.442 5.083 4.640 0.001 0.000 0.242 351 D C 0.766 177.147 176.300 0.135 0.000 1.129 351 D CA 0.383 54.448 54.000 0.109 0.000 0.885 351 D CB 0.621 41.478 40.800 0.096 0.000 1.198 351 D HN 0.553 nan 8.370 nan 0.000 0.437 352 E N 1.142 121.380 120.200 0.065 0.000 2.242 352 E HA 0.531 4.881 4.350 0.001 0.000 0.275 352 E C -0.366 176.172 176.600 -0.104 0.000 1.002 352 E CA -0.637 55.773 56.400 0.018 0.000 0.841 352 E CB 1.449 31.140 29.700 -0.015 0.000 1.109 352 E HN 0.263 nan 8.360 nan 0.000 0.394 353 L N 1.963 123.075 121.223 -0.186 0.000 2.354 353 L HA 0.554 4.894 4.340 0.001 0.000 0.264 353 L C -0.601 176.000 176.870 -0.449 0.000 1.008 353 L CA -1.079 53.550 54.840 -0.352 0.000 0.819 353 L CB 1.559 43.365 42.059 -0.422 0.000 1.339 353 L HN 0.348 nan 8.230 nan 0.000 0.420 354 M N 2.242 121.466 119.600 -0.626 0.000 2.321 354 M HA 0.403 4.883 4.480 0.001 0.000 0.315 354 M C -0.862 175.066 176.300 -0.620 0.000 1.052 354 M CA -0.642 54.248 55.300 -0.684 0.000 0.936 354 M CB 2.146 34.095 32.600 -1.084 0.000 1.639 354 M HN 0.156 nan 8.290 nan 0.000 0.433 355 V N 4.676 124.162 119.914 -0.714 0.000 2.364 355 V HA 0.247 4.367 4.120 0.001 0.000 0.272 355 V C -0.109 175.694 176.094 -0.485 0.000 1.036 355 V CA -0.653 61.214 62.300 -0.721 0.000 0.880 355 V CB 1.332 32.385 31.823 -1.283 0.000 0.991 355 V HN 0.640 nan 8.190 nan 0.000 0.460 356 L N 6.855 127.913 121.223 -0.274 0.000 2.375 356 L HA 0.380 4.721 4.340 0.001 0.000 0.276 356 L C 1.094 177.856 176.870 -0.180 0.000 1.162 356 L CA 0.682 55.437 54.840 -0.143 0.000 0.991 356 L CB 0.054 42.096 42.059 -0.029 0.000 1.315 356 L HN 0.588 nan 8.230 nan 0.000 0.431 357 I N 4.310 124.748 120.570 -0.220 0.000 2.208 357 I HA -0.159 4.011 4.170 0.001 0.000 0.245 357 I C -0.557 175.300 176.117 -0.435 0.000 1.097 357 I CA 0.930 62.021 61.300 -0.349 0.000 1.363 357 I CB -1.223 36.593 38.000 -0.307 0.000 1.051 357 I HN 0.502 nan 8.210 nan 0.000 0.413 358 P HA -0.142 nan 4.420 nan 0.000 0.218 358 P C 1.576 178.764 177.300 -0.188 0.000 1.149 358 P CA 1.149 64.100 63.100 -0.248 0.000 0.817 358 P CB -0.040 31.537 31.700 -0.205 0.000 0.785 359 Q N -0.630 119.097 119.800 -0.121 0.000 2.046 359 Q HA -0.106 4.235 4.340 0.001 0.000 0.200 359 Q C 2.168 178.163 176.000 -0.008 0.000 0.975 359 Q CA 0.995 56.766 55.803 -0.054 0.000 0.836 359 Q CB -1.380 27.352 28.738 -0.009 0.000 0.896 359 Q HN 0.226 nan 8.270 nan 0.000 0.428 360 L N 0.889 122.096 121.223 -0.027 0.000 2.043 360 L HA -0.205 4.136 4.340 0.001 0.000 0.212 360 L C 1.803 178.841 176.870 0.281 0.000 1.075 360 L CA 1.939 56.831 54.840 0.087 0.000 0.752 360 L CB -0.615 41.462 42.059 0.030 0.000 0.891 360 L HN 0.221 nan 8.230 nan 0.000 0.432 361 H N -0.296 118.808 119.070 0.056 0.000 2.556 361 H HA 0.153 4.708 4.556 -0.001 0.000 0.268 361 H C 1.440 176.565 175.328 -0.338 0.000 0.996 361 H CA 0.573 56.564 56.048 -0.094 0.000 1.157 361 H CB -0.080 29.581 29.762 -0.169 0.000 1.355 361 H HN 0.427 nan 8.280 nan 0.000 0.597 362 R N 0.152 120.646 120.500 -0.010 0.000 2.509 362 R HA 0.042 4.383 4.340 0.001 0.000 0.300 362 R C -0.161 176.211 176.300 0.120 0.000 0.985 362 R CA -0.207 55.873 56.100 -0.033 0.000 1.092 362 R CB 0.782 31.036 30.300 -0.075 0.000 1.237 362 R HN 0.028 nan 8.270 nan 0.000 0.546 363 D N 1.912 122.475 120.400 0.273 0.000 2.349 363 D HA -0.029 4.612 4.640 0.001 0.000 0.266 363 D C 0.523 176.981 176.300 0.264 0.000 1.293 363 D CA 0.497 54.647 54.000 0.250 0.000 0.926 363 D CB 0.847 41.791 40.800 0.240 0.000 1.090 363 D HN 0.032 nan 8.370 nan 0.000 0.502 364 K N 1.449 121.939 120.400 0.151 0.000 2.280 364 K HA -0.116 4.205 4.320 0.001 0.000 0.202 364 K C 1.811 178.451 176.600 0.067 0.000 1.047 364 K CA 1.385 57.740 56.287 0.114 0.000 0.942 364 K CB 0.003 32.545 32.500 0.070 0.000 0.739 364 K HN 0.520 nan 8.250 nan 0.000 0.457 365 T N -1.164 113.416 114.554 0.043 0.000 3.085 365 T HA 0.045 4.395 4.350 0.001 0.000 0.263 365 T C 1.661 176.323 174.700 -0.064 0.000 1.127 365 T CA 0.393 62.490 62.100 -0.004 0.000 1.103 365 T CB 0.057 68.925 68.868 0.000 0.000 0.921 365 T HN -0.047 nan 8.240 nan 0.000 0.510 366 I N -1.189 119.321 120.570 -0.099 0.000 2.947 366 I HA 0.267 4.438 4.170 0.001 0.000 0.263 366 I C 1.523 177.377 176.117 -0.438 0.000 1.130 366 I CA 0.391 61.487 61.300 -0.339 0.000 1.448 366 I CB -0.778 36.895 38.000 -0.545 0.000 1.222 366 I HN 0.317 nan 8.210 nan 0.000 0.453 367 W N 1.738 123.003 121.300 -0.058 0.000 3.077 367 W HA 0.430 5.096 4.660 0.010 0.000 0.266 367 W C 1.357 177.824 176.519 -0.087 0.000 1.300 367 W CA 0.903 58.190 57.345 -0.096 0.000 1.586 367 W CB -0.021 29.382 29.460 -0.096 0.000 1.103 367 W HN 0.248 nan 8.180 nan 0.000 0.652 368 G N 1.005 109.861 108.800 0.094 0.000 2.728 368 G HA2 -0.291 3.670 3.960 0.001 0.000 0.294 368 G HA3 -0.291 3.670 3.960 0.001 0.000 0.294 368 G C 0.065 175.007 174.900 0.071 0.000 1.342 368 G CA -0.125 45.008 45.100 0.056 0.000 0.866 368 G HN 0.030 nan 8.290 nan 0.000 0.534 369 D N 0.376 120.801 120.400 0.042 0.000 2.183 369 D HA 0.005 4.645 4.640 0.001 0.000 0.203 369 D C 1.881 178.200 176.300 0.032 0.000 0.969 369 D CA 1.564 55.585 54.000 0.036 0.000 0.842 369 D CB -0.136 40.679 40.800 0.025 0.000 0.957 369 D HN 0.628 nan 8.370 nan 0.000 0.484 370 D N 0.748 121.164 120.400 0.027 0.000 2.652 370 D HA -0.076 4.565 4.640 0.001 0.000 0.247 370 D C 1.723 178.020 176.300 -0.005 0.000 1.232 370 D CA -0.020 53.989 54.000 0.015 0.000 0.863 370 D CB -0.532 40.275 40.800 0.012 0.000 1.023 370 D HN 0.164 nan 8.370 nan 0.000 0.474 371 V N -2.191 117.719 119.914 -0.005 0.000 2.720 371 V HA -0.178 3.942 4.120 0.001 0.000 0.256 371 V C 1.717 177.748 176.094 -0.104 0.000 1.082 371 V CA 1.185 63.448 62.300 -0.061 0.000 1.101 371 V CB -0.400 31.397 31.823 -0.044 0.000 0.693 371 V HN 0.029 nan 8.190 nan 0.000 0.479 372 E N 0.284 120.458 120.200 -0.043 0.000 2.358 372 E HA 0.058 4.409 4.350 0.001 0.000 0.195 372 E C 0.747 177.362 176.600 0.024 0.000 1.010 372 E CA 0.167 56.561 56.400 -0.011 0.000 0.856 372 E CB -0.085 29.637 29.700 0.037 0.000 0.795 372 E HN 0.720 nan 8.360 nan 0.000 0.504 373 E N 0.443 120.647 120.200 0.006 0.000 2.373 373 E HA 0.046 4.396 4.350 0.001 0.000 0.267 373 E C -0.416 176.177 176.600 -0.013 0.000 1.032 373 E CA -0.333 56.090 56.400 0.038 0.000 0.889 373 E CB 0.455 30.172 29.700 0.028 0.000 0.984 373 E HN -0.034 nan 8.360 nan 0.000 0.425 374 F N 3.421 123.299 119.950 -0.120 0.000 2.405 374 F HA 0.151 4.680 4.527 0.003 0.000 0.358 374 F C 0.331 176.065 175.800 -0.111 0.000 1.151 374 F CA -0.069 57.786 58.000 -0.242 0.000 1.161 374 F CB 0.234 39.042 39.000 -0.319 0.000 1.245 374 F HN 0.070 nan 8.300 nan 0.000 0.545 375 R N 7.292 127.497 120.500 -0.492 0.000 2.513 375 R HA 0.196 4.536 4.340 0.001 0.000 0.283 375 R C -2.206 173.864 176.300 -0.383 0.000 1.535 375 R CA -1.493 54.426 56.100 -0.302 0.000 1.315 375 R CB 1.219 31.432 30.300 -0.146 0.000 1.163 375 R HN 0.365 nan 8.270 nan 0.000 0.573 376 P HA -0.161 nan 4.420 nan 0.000 0.220 376 P C 0.415 177.647 177.300 -0.113 0.000 1.144 376 P CA 1.155 64.034 63.100 -0.368 0.000 0.800 376 P CB 0.442 31.816 31.700 -0.543 0.000 0.772 377 E N -0.904 119.274 120.200 -0.036 0.000 2.401 377 E HA -0.132 4.219 4.350 0.001 0.000 0.199 377 E C 1.791 178.363 176.600 -0.046 0.000 1.023 377 E CA 0.605 57.020 56.400 0.026 0.000 0.859 377 E CB -0.594 29.139 29.700 0.056 0.000 0.780 377 E HN 0.277 nan 8.360 nan 0.000 0.523 378 R N -0.604 119.823 120.500 -0.121 0.000 2.159 378 R HA -0.086 4.254 4.340 0.001 0.000 0.237 378 R C 0.678 176.687 176.300 -0.485 0.000 1.131 378 R CA 0.917 56.848 56.100 -0.282 0.000 0.982 378 R CB -0.148 29.922 30.300 -0.382 0.000 0.868 378 R HN 0.208 nan 8.270 nan 0.000 0.453 379 F N 0.078 119.950 119.950 -0.130 0.000 2.639 379 F HA 0.135 4.662 4.527 -0.001 0.000 0.300 379 F C 1.729 177.489 175.800 -0.067 0.000 1.109 379 F CA -0.361 57.566 58.000 -0.122 0.000 1.335 379 F CB 0.277 39.166 39.000 -0.186 0.000 1.014 379 F HN -0.121 nan 8.300 nan 0.000 0.537 380 E N 1.468 121.699 120.200 0.051 0.000 2.086 380 E HA -0.257 4.093 4.350 0.001 0.000 0.205 380 E C 0.581 177.208 176.600 0.046 0.000 1.027 380 E CA 1.421 57.854 56.400 0.054 0.000 0.830 380 E CB -0.119 29.594 29.700 0.022 0.000 0.751 380 E HN 0.136 nan 8.360 nan 0.000 0.456 381 N N -0.969 117.737 118.700 0.010 0.000 2.623 381 N HA 0.196 4.937 4.740 0.001 0.000 0.256 381 N C -2.426 173.088 175.510 0.007 0.000 1.045 381 N CA -1.938 51.120 53.050 0.013 0.000 0.863 381 N CB 1.433 39.913 38.487 -0.011 0.000 1.182 381 N HN -0.139 nan 8.380 nan 0.000 0.523 382 P HA -0.089 nan 4.420 nan 0.000 0.222 382 P C 1.133 178.474 177.300 0.068 0.000 1.147 382 P CA 0.993 64.174 63.100 0.135 0.000 0.790 382 P CB 0.325 32.148 31.700 0.205 0.000 0.780 383 S N -1.117 114.604 115.700 0.036 0.000 2.527 383 S HA 0.116 4.586 4.470 0.001 0.000 0.222 383 S C 1.900 176.482 174.600 -0.030 0.000 0.985 383 S CA 0.513 58.723 58.200 0.016 0.000 0.921 383 S CB -0.924 62.288 63.200 0.020 0.000 0.772 383 S HN 0.078 nan 8.310 nan 0.000 0.529 384 A N 1.445 124.228 122.820 -0.062 0.000 2.121 384 A HA 0.243 4.564 4.320 0.001 0.000 0.218 384 A C 0.856 178.339 177.584 -0.169 0.000 1.154 384 A CA 0.339 52.310 52.037 -0.110 0.000 0.679 384 A CB -0.525 18.400 19.000 -0.125 0.000 0.795 384 A HN 0.531 nan 8.150 nan 0.000 0.458 385 I N 0.977 121.442 120.570 -0.175 0.000 2.471 385 I HA 0.199 4.370 4.170 0.001 0.000 0.286 385 I C -2.229 173.793 176.117 -0.157 0.000 1.079 385 I CA -2.825 58.325 61.300 -0.251 0.000 1.398 385 I CB -0.043 37.854 38.000 -0.173 0.000 1.403 385 I HN 0.005 nan 8.210 nan 0.000 0.530 386 P HA 0.062 nan 4.420 nan 0.000 0.269 386 P C -0.197 177.061 177.300 -0.070 0.000 1.215 386 P CA -0.400 62.623 63.100 -0.129 0.000 0.780 386 P CB 0.440 32.047 31.700 -0.154 0.000 0.898 387 Q N 1.754 121.502 119.800 -0.087 0.000 2.286 387 Q HA -0.088 4.252 4.340 0.001 0.000 0.290 387 Q C -0.154 175.779 176.000 -0.112 0.000 1.049 387 Q CA 0.471 56.162 55.803 -0.186 0.000 0.923 387 Q CB -0.364 28.202 28.738 -0.286 0.000 1.183 387 Q HN 0.560 nan 8.270 nan 0.000 0.383 388 H N 0.477 119.619 119.070 0.121 0.000 3.109 388 H HA -0.269 4.296 4.556 0.015 0.000 0.245 388 H C 0.455 175.895 175.328 0.186 0.000 1.187 388 H CA 0.369 56.505 56.048 0.147 0.000 1.136 388 H CB -1.428 28.399 29.762 0.108 0.000 1.243 388 H HN 0.649 nan 8.280 nan 0.000 0.328 389 A N 0.055 123.042 122.820 0.278 0.000 2.044 389 A HA 0.266 4.587 4.320 0.001 0.000 0.213 389 A C 0.406 178.380 177.584 0.651 0.000 1.169 389 A CA 0.672 52.899 52.037 0.317 0.000 0.724 389 A CB 0.432 19.446 19.000 0.024 0.000 0.840 389 A HN 0.254 nan 8.150 nan 0.000 0.463 390 F N 0.597 120.806 119.950 0.431 0.000 2.496 390 F HA 0.533 5.057 4.527 -0.005 0.000 0.341 390 F C -0.296 175.786 175.800 0.469 0.000 1.134 390 F CA -1.108 57.174 58.000 0.470 0.000 0.968 390 F CB 1.367 40.620 39.000 0.421 0.000 1.205 390 F HN -0.096 nan 8.300 nan 0.000 0.436 391 K N 7.307 127.893 120.400 0.310 0.000 3.320 391 K HA 0.193 4.514 4.320 0.001 0.000 0.194 391 K C -2.297 174.266 176.600 -0.062 0.000 1.085 391 K CA -1.072 55.279 56.287 0.107 0.000 0.901 391 K CB 0.966 33.627 32.500 0.268 0.000 0.765 391 K HN 0.324 nan 8.250 nan 0.000 0.480 392 P HA -0.068 nan 4.420 nan 0.000 0.230 392 P C 0.264 177.205 177.300 -0.598 0.000 1.158 392 P CA 0.752 63.580 63.100 -0.453 0.000 0.769 392 P CB 0.026 31.291 31.700 -0.724 0.000 0.807 393 F N -0.235 119.640 119.950 -0.125 0.000 2.668 393 F HA 0.443 4.969 4.527 -0.002 0.000 0.301 393 F C 1.751 177.451 175.800 -0.167 0.000 1.106 393 F CA 0.345 58.285 58.000 -0.099 0.000 1.289 393 F CB -0.107 38.850 39.000 -0.071 0.000 1.006 393 F HN 0.031 nan 8.300 nan 0.000 0.535 394 G N 1.310 110.000 108.800 -0.183 0.000 2.553 394 G HA2 -0.281 3.680 3.960 0.001 0.000 0.242 394 G HA3 -0.281 3.680 3.960 0.001 0.000 0.242 394 G C -0.639 174.009 174.900 -0.421 0.000 1.277 394 G CA -0.278 44.425 45.100 -0.662 0.000 0.910 394 G HN 0.441 nan 8.290 nan 0.000 0.576 395 N N 0.391 118.822 118.700 -0.449 0.000 2.287 395 N HA 0.529 5.270 4.740 0.001 0.000 0.289 395 N C 0.697 176.168 175.510 -0.066 0.000 1.066 395 N CA 0.994 53.940 53.050 -0.173 0.000 0.841 395 N CB 1.515 39.917 38.487 -0.142 0.000 1.599 395 N HN 2.411 nan 8.380 nan 0.000 0.476 396 G N 2.942 111.766 108.800 0.039 0.000 2.566 396 G HA2 -0.392 3.568 3.960 0.001 0.000 0.280 396 G HA3 -0.392 3.568 3.960 0.001 0.000 0.280 396 G C 0.690 175.637 174.900 0.078 0.000 1.225 396 G CA 0.772 45.912 45.100 0.067 0.000 0.966 396 G HN 0.783 nan 8.290 nan 0.000 0.560 397 Q N -0.274 119.573 119.800 0.078 0.000 2.364 397 Q HA 0.066 4.407 4.340 0.001 0.000 0.207 397 Q C 1.890 177.982 176.000 0.154 0.000 0.970 397 Q CA 1.391 57.286 55.803 0.154 0.000 0.888 397 Q CB 0.047 28.871 28.738 0.143 0.000 0.951 397 Q HN 0.435 nan 8.270 nan 0.000 0.469 398 R N 0.725 121.220 120.500 -0.008 0.000 2.426 398 R HA 0.385 4.726 4.340 0.001 0.000 0.263 398 R C 0.167 176.463 176.300 -0.007 0.000 0.961 398 R CA 0.410 56.489 56.100 -0.034 0.000 1.086 398 R CB -0.040 30.129 30.300 -0.218 0.000 1.186 398 R HN 0.334 nan 8.270 nan 0.000 0.537 399 A N 0.397 123.234 122.820 0.027 0.000 2.327 399 A HA 0.093 4.414 4.320 0.001 0.000 0.255 399 A C 0.186 177.812 177.584 0.070 0.000 1.099 399 A CA -0.409 51.635 52.037 0.010 0.000 0.801 399 A CB 0.386 19.403 19.000 0.028 0.000 1.062 399 A HN 0.431 nan 8.150 nan 0.000 0.496 400 C N 2.573 121.916 119.300 0.071 0.000 2.663 400 C HA 0.340 4.801 4.460 0.001 0.000 0.398 400 C C -0.462 174.470 174.990 -0.096 0.000 1.356 400 C CA -0.862 58.183 59.018 0.045 0.000 1.629 400 C CB -0.429 27.430 27.740 0.197 0.000 2.402 400 C HN 0.651 nan 8.230 nan 0.000 0.598 401 P HA 0.071 nan 4.420 nan 0.000 0.225 401 P C 1.168 178.042 177.300 -0.709 0.000 1.156 401 P CA 1.321 64.206 63.100 -0.358 0.000 0.787 401 P CB 0.013 31.484 31.700 -0.383 0.000 0.802 402 G N 0.245 108.619 108.800 -0.711 0.000 3.181 402 G HA2 -0.097 3.863 3.960 0.001 0.000 0.219 402 G HA3 -0.097 3.863 3.960 0.001 0.000 0.219 402 G C 1.458 176.240 174.900 -0.198 0.000 1.182 402 G CA -0.070 44.688 45.100 -0.570 0.000 0.791 402 G HN 0.304 nan 8.290 nan 0.000 0.537 403 Q N 0.068 119.655 119.800 -0.355 0.000 2.045 403 Q HA -0.268 4.073 4.340 0.001 0.000 0.206 403 Q C 2.360 178.156 176.000 -0.339 0.000 0.991 403 Q CA 2.044 57.414 55.803 -0.722 0.000 0.851 403 Q CB -0.054 28.035 28.738 -1.082 0.000 0.911 403 Q HN 0.421 nan 8.270 nan 0.000 0.418 404 Q N -0.321 119.408 119.800 -0.118 0.000 2.170 404 Q HA -0.118 4.222 4.340 0.001 0.000 0.203 404 Q C 1.629 177.749 176.000 0.199 0.000 0.976 404 Q CA 1.574 57.408 55.803 0.053 0.000 0.858 404 Q CB -0.376 28.423 28.738 0.102 0.000 0.907 404 Q HN 0.458 nan 8.270 nan 0.000 0.433 405 F N 0.574 120.591 119.950 0.110 0.000 2.102 405 F HA -0.187 4.339 4.527 -0.001 0.000 0.298 405 F C 2.034 177.927 175.800 0.155 0.000 1.105 405 F CA 1.412 59.517 58.000 0.175 0.000 1.239 405 F CB -0.411 38.700 39.000 0.185 0.000 0.991 405 F HN 0.075 nan 8.300 nan 0.000 0.474 406 A N 0.440 123.495 122.820 0.391 0.000 1.877 406 A HA -0.125 4.196 4.320 0.001 0.000 0.216 406 A C 2.246 179.953 177.584 0.205 0.000 1.186 406 A CA 1.793 54.018 52.037 0.314 0.000 0.620 406 A CB -1.182 18.018 19.000 0.333 0.000 0.822 406 A HN 0.485 nan 8.150 nan 0.000 0.443 407 L N -1.783 119.544 121.223 0.172 0.000 2.141 407 L HA -0.153 4.187 4.340 0.001 0.000 0.209 407 L C 2.587 179.518 176.870 0.101 0.000 1.094 407 L CA 1.609 56.535 54.840 0.143 0.000 0.763 407 L CB -0.597 41.533 42.059 0.118 0.000 0.908 407 L HN 0.624 nan 8.230 nan 0.000 0.437 408 H N 0.086 119.169 119.070 0.022 0.000 2.326 408 H HA -0.206 4.350 4.556 -0.000 0.000 0.301 408 H C 2.281 177.587 175.328 -0.037 0.000 1.081 408 H CA 2.031 58.076 56.048 -0.006 0.000 1.334 408 H CB 0.235 30.004 29.762 0.011 0.000 1.385 408 H HN 0.282 nan 8.280 nan 0.000 0.504 409 E N -0.141 120.053 120.200 -0.010 0.000 2.051 409 E HA -0.204 4.147 4.350 0.001 0.000 0.192 409 E C 2.266 178.855 176.600 -0.019 0.000 0.991 409 E CA 1.015 57.378 56.400 -0.062 0.000 0.799 409 E CB -0.254 29.398 29.700 -0.080 0.000 0.748 409 E HN 0.575 nan 8.360 nan 0.000 0.449 410 A N 0.227 123.069 122.820 0.037 0.000 1.898 410 A HA -0.146 4.175 4.320 0.001 0.000 0.216 410 A C 2.381 179.987 177.584 0.036 0.000 1.181 410 A CA 1.975 54.052 52.037 0.066 0.000 0.620 410 A CB -0.872 18.198 19.000 0.118 0.000 0.819 410 A HN 0.349 nan 8.150 nan 0.000 0.442 411 T N 0.153 114.705 114.554 -0.004 0.000 2.777 411 T HA -0.121 4.230 4.350 0.001 0.000 0.266 411 T C 1.865 176.535 174.700 -0.050 0.000 1.040 411 T CA 1.480 63.565 62.100 -0.024 0.000 1.141 411 T CB -0.393 68.437 68.868 -0.063 0.000 0.868 411 T HN 0.372 nan 8.240 nan 0.000 0.444 412 L N 1.334 122.480 121.223 -0.129 0.000 2.017 412 L HA -0.036 4.304 4.340 0.001 0.000 0.208 412 L C 2.392 179.251 176.870 -0.019 0.000 1.073 412 L CA 1.630 56.405 54.840 -0.108 0.000 0.745 412 L CB -0.755 41.191 42.059 -0.187 0.000 0.894 412 L HN 0.056 nan 8.230 nan 0.000 0.432 413 V N -0.560 119.349 119.914 -0.009 0.000 2.307 413 V HA -0.232 3.889 4.120 0.001 0.000 0.245 413 V C 2.491 178.631 176.094 0.077 0.000 1.045 413 V CA 1.691 64.004 62.300 0.022 0.000 1.024 413 V CB -0.589 31.243 31.823 0.016 0.000 0.651 413 V HN 0.496 nan 8.190 nan 0.000 0.449 414 L N 1.126 122.399 121.223 0.083 0.000 2.093 414 L HA 0.010 4.351 4.340 0.001 0.000 0.208 414 L C 2.320 179.277 176.870 0.145 0.000 1.085 414 L CA 2.268 57.180 54.840 0.120 0.000 0.755 414 L CB -1.278 40.846 42.059 0.108 0.000 0.904 414 L HN 0.282 nan 8.230 nan 0.000 0.435 415 G N -0.747 108.118 108.800 0.109 0.000 2.459 415 G HA2 -0.313 3.647 3.960 0.001 0.000 0.217 415 G HA3 -0.313 3.647 3.960 0.001 0.000 0.217 415 G C 1.566 176.556 174.900 0.151 0.000 1.183 415 G CA 1.118 46.286 45.100 0.113 0.000 0.776 415 G HN 0.388 nan 8.290 nan 0.000 0.552 416 M N -0.252 119.442 119.600 0.158 0.000 2.108 416 M HA -0.027 4.454 4.480 0.001 0.000 0.261 416 M C 2.774 179.301 176.300 0.379 0.000 1.066 416 M CA 1.488 56.939 55.300 0.251 0.000 1.107 416 M CB -0.359 32.352 32.600 0.185 0.000 1.356 416 M HN 0.212 nan 8.290 nan 0.000 0.406 417 M N -0.061 119.768 119.600 0.381 0.000 2.108 417 M HA -0.221 4.259 4.480 0.001 0.000 0.261 417 M C 2.016 178.763 176.300 0.745 0.000 1.066 417 M CA 1.608 57.301 55.300 0.655 0.000 1.107 417 M CB -0.398 32.521 32.600 0.531 0.000 1.356 417 M HN 0.286 nan 8.290 nan 0.000 0.406 418 L N -0.601 120.907 121.223 0.476 0.000 2.240 418 L HA -0.147 4.193 4.340 0.001 0.000 0.211 418 L C 2.475 179.478 176.870 0.221 0.000 1.106 418 L CA 0.894 55.972 54.840 0.397 0.000 0.793 418 L CB -0.599 41.625 42.059 0.276 0.000 0.927 418 L HN 0.310 nan 8.230 nan 0.000 0.446 419 K N -0.589 119.886 120.400 0.125 0.000 2.057 419 K HA -0.166 4.154 4.320 0.001 0.000 0.206 419 K C 2.017 178.463 176.600 -0.258 0.000 1.050 419 K CA 1.223 57.452 56.287 -0.098 0.000 0.935 419 K CB 0.071 32.446 32.500 -0.209 0.000 0.715 419 K HN 0.380 nan 8.250 nan 0.000 0.439 420 H N -1.713 117.316 119.070 -0.068 0.000 2.582 420 H HA 0.137 4.694 4.556 0.001 0.000 0.269 420 H C -0.210 174.598 175.328 -0.866 0.000 0.962 420 H CA 0.472 56.235 56.048 -0.476 0.000 1.230 420 H CB 0.475 29.867 29.762 -0.616 0.000 1.445 420 H HN 0.010 nan 8.280 nan 0.000 0.528 421 F N 0.395 120.373 119.950 0.046 0.000 2.613 421 F HA 0.292 4.819 4.527 0.000 0.000 0.314 421 F C 0.045 175.647 175.800 -0.329 0.000 1.075 421 F CA -1.206 56.651 58.000 -0.237 0.000 0.945 421 F CB 1.610 40.269 39.000 -0.569 0.000 1.310 421 F HN -0.236 nan 8.300 nan 0.000 0.467 422 D N 0.950 121.263 120.400 -0.146 0.000 2.225 422 D HA 0.393 5.033 4.640 0.001 0.000 0.249 422 D C -1.103 174.965 176.300 -0.388 0.000 1.052 422 D CA 0.112 54.033 54.000 -0.133 0.000 0.909 422 D CB 1.674 42.453 40.800 -0.036 0.000 1.186 422 D HN 0.160 nan 8.370 nan 0.000 0.431 423 F N 0.522 120.516 119.950 0.074 0.000 2.508 423 F HA 0.262 4.790 4.527 0.001 0.000 0.325 423 F C 0.642 176.447 175.800 0.008 0.000 1.090 423 F CA -0.786 57.222 58.000 0.013 0.000 0.945 423 F CB 1.939 40.952 39.000 0.021 0.000 1.156 423 F HN 0.105 nan 8.300 nan 0.000 0.463 424 E N 1.771 122.059 120.200 0.147 0.000 2.218 424 E HA 0.120 4.470 4.350 0.001 0.000 0.263 424 E C -1.484 175.208 176.600 0.154 0.000 0.879 424 E CA -0.689 55.778 56.400 0.112 0.000 0.762 424 E CB 1.301 31.030 29.700 0.049 0.000 1.166 424 E HN 0.556 nan 8.360 nan 0.000 0.415 425 D N 3.436 123.924 120.400 0.146 0.000 2.600 425 D HA -0.017 4.624 4.640 0.001 0.000 0.226 425 D C 1.040 177.408 176.300 0.114 0.000 1.119 425 D CA 0.204 54.292 54.000 0.147 0.000 1.051 425 D CB -0.202 40.673 40.800 0.125 0.000 1.106 425 D HN 0.625 nan 8.370 nan 0.000 0.491 426 H N -0.699 118.373 119.070 0.003 0.000 2.462 426 H HA -0.059 4.497 4.556 0.001 0.000 0.292 426 H C 1.574 176.897 175.328 -0.008 0.000 1.049 426 H CA 1.433 57.473 56.048 -0.013 0.000 1.334 426 H CB -0.036 29.702 29.762 -0.040 0.000 1.404 426 H HN 0.213 nan 8.280 nan 0.000 0.544 427 T N -2.627 111.623 114.554 -0.508 0.000 3.107 427 T HA 0.004 4.355 4.350 0.001 0.000 0.249 427 T C 0.699 175.347 174.700 -0.087 0.000 1.096 427 T CA 0.123 62.041 62.100 -0.303 0.000 1.012 427 T CB -0.561 68.097 68.868 -0.351 0.000 0.977 427 T HN 0.494 nan 8.240 nan 0.000 0.527 428 N N 1.176 119.865 118.700 -0.019 0.000 2.688 428 N HA -0.231 4.510 4.740 0.001 0.000 0.258 428 N C -0.532 175.017 175.510 0.065 0.000 1.016 428 N CA 0.198 53.267 53.050 0.032 0.000 0.747 428 N CB -2.313 36.177 38.487 0.004 0.000 0.895 428 N HN 0.790 nan 8.380 nan 0.000 0.543 429 Y N 0.675 120.984 120.300 0.014 0.000 2.811 429 Y HA 0.096 4.646 4.550 0.000 0.000 0.334 429 Y C 0.723 176.656 175.900 0.055 0.000 1.247 429 Y CA 0.207 58.336 58.100 0.049 0.000 1.526 429 Y CB 0.514 39.091 38.460 0.194 0.000 1.284 429 Y HN 0.404 nan 8.280 nan 0.000 0.586 430 E N 6.454 126.216 120.200 -0.729 0.000 2.081 430 E HA 0.285 4.635 4.350 0.001 0.000 0.276 430 E C -1.559 174.392 176.600 -1.082 0.000 0.950 430 E CA -0.879 55.153 56.400 -0.614 0.000 0.776 430 E CB 0.497 29.982 29.700 -0.358 0.000 1.094 430 E HN 0.715 nan 8.360 nan 0.000 0.402 431 L N 4.514 125.281 121.223 -0.759 0.000 2.584 431 L HA 0.187 4.528 4.340 0.001 0.000 0.272 431 L C -0.865 175.713 176.870 -0.487 0.000 1.195 431 L CA 0.993 55.401 54.840 -0.720 0.000 0.920 431 L CB 0.406 42.118 42.059 -0.578 0.000 1.173 431 L HN 0.609 nan 8.230 nan 0.000 0.489 432 D N 5.262 125.447 120.400 -0.358 0.000 2.542 432 D HA 0.339 4.980 4.640 0.001 0.000 0.252 432 D C -0.907 175.274 176.300 -0.197 0.000 1.222 432 D CA -0.201 53.665 54.000 -0.223 0.000 0.895 432 D CB 0.726 41.436 40.800 -0.149 0.000 1.207 432 D HN 0.463 nan 8.370 nan 0.000 0.558 433 I N 3.635 124.059 120.570 -0.243 0.000 2.297 433 I HA 0.225 4.395 4.170 0.001 0.000 0.291 433 I C 0.616 176.646 176.117 -0.146 0.000 1.033 433 I CA -0.695 60.459 61.300 -0.244 0.000 1.253 433 I CB 1.000 38.753 38.000 -0.411 0.000 1.396 433 I HN 0.171 nan 8.210 nan 0.000 0.476 434 K N 6.950 127.286 120.400 -0.107 0.000 2.218 434 K HA 0.335 4.656 4.320 0.001 0.000 0.276 434 K C -0.581 175.997 176.600 -0.037 0.000 1.022 434 K CA -0.388 55.861 56.287 -0.063 0.000 0.946 434 K CB 0.873 33.341 32.500 -0.053 0.000 1.000 434 K HN 0.529 nan 8.250 nan 0.000 0.468 435 E N 2.763 122.952 120.200 -0.019 0.000 2.176 435 E HA 0.163 4.513 4.350 0.001 0.000 0.267 435 E C -0.361 176.248 176.600 0.015 0.000 0.893 435 E CA -0.599 55.804 56.400 0.004 0.000 0.761 435 E CB 2.017 31.720 29.700 0.005 0.000 1.133 435 E HN 0.839 nan 8.360 nan 0.000 0.409 436 T N -0.760 113.812 114.554 0.029 0.000 2.061 436 T HA 0.187 4.538 4.350 0.001 0.000 0.190 436 T C 1.222 175.957 174.700 0.057 0.000 0.781 436 T CA -0.597 61.529 62.100 0.043 0.000 1.192 436 T CB -0.353 68.542 68.868 0.045 0.000 2.891 436 T HN 0.443 nan 8.240 nan 0.000 0.450 437 L N 0.816 122.087 121.223 0.080 0.000 2.591 437 L HA 0.431 4.772 4.340 0.001 0.000 0.228 437 L C 0.530 177.453 176.870 0.088 0.000 1.133 437 L CA 0.177 55.071 54.840 0.091 0.000 0.880 437 L CB -0.630 41.508 42.059 0.133 0.000 1.033 437 L HN 0.809 nan 8.230 nan 0.000 0.450 438 T N -2.318 112.279 114.554 0.071 0.000 2.831 438 T HA 0.651 5.001 4.350 0.001 0.000 0.287 438 T C -0.527 174.217 174.700 0.074 0.000 1.070 438 T CA -0.838 61.305 62.100 0.072 0.000 1.010 438 T CB 1.763 70.659 68.868 0.047 0.000 1.264 438 T HN 0.095 nan 8.240 nan 0.000 0.532 439 L N 1.058 122.352 121.223 0.119 0.000 2.346 439 L HA 0.767 5.107 4.340 0.001 0.000 0.274 439 L C -0.454 176.539 176.870 0.206 0.000 1.007 439 L CA -1.033 53.902 54.840 0.158 0.000 0.818 439 L CB 1.905 44.090 42.059 0.210 0.000 1.284 439 L HN 0.939 nan 8.230 nan 0.000 0.424 440 K N 1.725 122.147 120.400 0.036 0.000 2.546 440 K HA 0.538 4.858 4.320 0.001 0.000 0.264 440 K C -2.992 173.342 176.600 -0.444 0.000 0.937 440 K CA -1.765 54.366 56.287 -0.260 0.000 0.833 440 K CB 2.234 34.630 32.500 -0.174 0.000 1.378 440 K HN 0.087 nan 8.250 nan 0.000 0.432 441 P HA 0.048 nan 4.420 nan 0.000 0.268 441 P C -0.868 176.291 177.300 -0.236 0.000 1.541 441 P CA 0.039 62.799 63.100 -0.567 0.000 1.093 441 P CB 0.552 31.733 31.700 -0.863 0.000 1.551 442 E N 2.599 122.727 120.200 -0.120 0.000 2.452 442 E HA 0.200 4.550 4.350 0.001 0.000 0.261 442 E C 1.174 177.809 176.600 0.059 0.000 0.987 442 E CA 0.612 56.988 56.400 -0.039 0.000 0.926 442 E CB -0.270 29.411 29.700 -0.032 0.000 0.934 442 E HN 0.681 nan 8.360 nan 0.000 0.452 443 G N 3.950 112.757 108.800 0.013 0.000 2.162 443 G HA2 -0.318 3.642 3.960 0.001 0.000 0.260 443 G HA3 -0.318 3.642 3.960 0.001 0.000 0.260 443 G C -0.085 174.748 174.900 -0.113 0.000 0.976 443 G CA 0.148 45.270 45.100 0.036 0.000 0.655 443 G HN 0.552 nan 8.290 nan 0.000 0.533 444 F N 2.368 121.957 119.950 -0.602 0.000 2.502 444 F HA 0.515 5.043 4.527 0.001 0.000 0.371 444 F C 0.554 176.042 175.800 -0.519 0.000 1.083 444 F CA -0.867 56.457 58.000 -1.126 0.000 1.174 444 F CB 0.729 39.102 39.000 -1.046 0.000 1.096 444 F HN 0.598 nan 8.300 nan 0.000 0.545 445 V N 6.025 125.532 119.914 -0.679 0.000 2.876 445 V HA 0.918 5.039 4.120 0.001 0.000 0.312 445 V C -0.875 174.947 176.094 -0.454 0.000 1.085 445 V CA -0.540 61.465 62.300 -0.493 0.000 0.945 445 V CB 1.071 32.731 31.823 -0.272 0.000 1.017 445 V HN 0.914 nan 8.190 nan 0.000 0.428 446 V N 0.385 120.118 119.914 -0.302 0.000 3.181 446 V HA 0.745 4.865 4.120 0.001 0.000 0.308 446 V C -0.773 175.228 176.094 -0.156 0.000 1.214 446 V CA -1.050 61.185 62.300 -0.108 0.000 1.053 446 V CB 2.107 33.800 31.823 -0.217 0.000 1.069 446 V HN 1.033 nan 8.190 nan 0.000 0.441 447 K N 1.219 121.512 120.400 -0.178 0.000 2.156 447 K HA 0.869 5.189 4.320 0.001 0.000 0.254 447 K C -0.561 175.875 176.600 -0.273 0.000 0.950 447 K CA -0.314 55.784 56.287 -0.316 0.000 0.849 447 K CB 2.155 34.436 32.500 -0.366 0.000 1.100 447 K HN 1.145 nan 8.250 nan 0.000 0.434 448 A N 2.446 125.022 122.820 -0.407 0.000 2.318 448 A HA 0.342 4.663 4.320 0.001 0.000 0.324 448 A C -0.884 176.558 177.584 -0.236 0.000 1.170 448 A CA -0.619 51.108 52.037 -0.516 0.000 0.810 448 A CB 0.688 19.149 19.000 -0.899 0.000 1.198 448 A HN 0.671 nan 8.150 nan 0.000 0.484 449 K N 2.409 122.725 120.400 -0.140 0.000 2.316 449 K HA 0.348 4.668 4.320 0.001 0.000 0.267 449 K C 0.053 176.707 176.600 0.089 0.000 1.025 449 K CA -0.169 56.105 56.287 -0.021 0.000 0.896 449 K CB 0.901 33.373 32.500 -0.048 0.000 1.124 449 K HN 0.720 nan 8.250 nan 0.000 0.451 450 S N 3.254 119.061 115.700 0.179 0.000 2.563 450 S HA -0.005 4.465 4.470 0.001 0.000 0.294 450 S C 0.708 175.255 174.600 -0.089 0.000 1.279 450 S CA 0.353 58.569 58.200 0.027 0.000 1.069 450 S CB 0.445 63.665 63.200 0.034 0.000 0.828 450 S HN 0.662 nan 8.310 nan 0.000 0.497 451 K N 2.513 122.796 120.400 -0.194 0.000 2.487 451 K HA 0.114 4.435 4.320 0.001 0.000 0.192 451 K C -0.010 176.524 176.600 -0.110 0.000 1.027 451 K CA -0.047 56.160 56.287 -0.134 0.000 1.054 451 K CB 0.063 32.472 32.500 -0.152 0.000 0.824 451 K HN 0.542 nan 8.250 nan 0.000 0.510 452 K N 0.507 120.839 120.400 -0.113 0.000 3.125 452 K HA -0.179 4.141 4.320 0.001 0.000 0.268 452 K C -0.768 175.804 176.600 -0.046 0.000 1.078 452 K CA 0.786 57.035 56.287 -0.064 0.000 0.775 452 K CB -2.279 30.195 32.500 -0.043 0.000 1.253 452 K HN 0.273 nan 8.250 nan 0.000 0.486 453 I N 2.147 122.699 120.570 -0.031 0.000 2.354 453 I HA 0.248 4.419 4.170 0.001 0.000 0.292 453 I C -1.457 174.719 176.117 0.098 0.000 0.989 453 I CA -2.142 59.154 61.300 -0.007 0.000 1.188 453 I CB 1.406 39.327 38.000 -0.131 0.000 1.342 453 I HN -0.086 nan 8.210 nan 0.000 0.457 454 P HA 0.297 nan 4.420 nan 0.000 0.276 454 P C -0.613 176.733 177.300 0.076 0.000 1.252 454 P CA -0.353 62.772 63.100 0.041 0.000 0.802 454 P CB 1.219 32.928 31.700 0.014 0.000 1.035 455 L N 0.000 121.224 121.223 0.001 0.000 2.949 455 L HA 0.000 4.340 4.340 0.001 0.000 0.249 455 L CA 0.000 54.831 54.840 -0.016 0.000 0.813 455 L CB 0.000 42.002 42.059 -0.094 0.000 0.961 455 L HN 0.000 nan 8.230 nan 0.000 0.502