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 2acx_1_B DATA FIRST_RESID 14 DATA SEQUENCE KARXXXXXXX KGKSKKWRQM LQFPHISQCE ELRLSLERDY HSLCERNPIG DATA SEQUENCE RLLFREFCAT RPELSRCVAF LDGVAEYEVT PDDKRKACGR NLTQNFLSHT DATA SEQUENCE GPDLIPEVPR QLVTNCTQRL EQGPCKDLFQ ELTRLTHEYL SVAPFADYLD DATA SEQUENCE SIYFNRFLQW KWLERQPVTK NTFRQYRVLG KGGFGEVCAC QVRATGKMYA DATA SEQUENCE CKKLEKKRIK KRKGEAMALN EKQILEKVNS RFVVSLAYAY ETKDALCLVL DATA SEQUENCE TLMNGGDLKF HIYHMXXAGF PEARAVFYAA EICCGLEDLH RERIVYRDLK DATA SEQUENCE PENILLDDHG HIRISDLGLA VHVPEGQTIK GRVGTVGYMA PEVVKNERYT DATA SEQUENCE FSPDWWALGC LLYEMIAGQS PFQQXXXKIK REEVERLVKE VPEEYSERFS DATA SEQUENCE PQARSLCSQL LCKDPAERLG CRGGSAREVK EHPLFKKLNF KRLGAGMLEP DATA SEQUENCE PFKPDPQAIY XXXXXXXXXX XXXXXXXXEP TDQDFYQKFA TGSVPIPWQN DATA SEQUENCE EMVETECFQE LNVFGLDGSV PP 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 14 K HA 0.000 nan 4.320 nan 0.000 0.191 14 K C 0.000 176.598 176.600 -0.003 0.000 0.988 14 K CA 0.000 56.282 56.287 -0.009 0.000 0.838 14 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 15 A N 2.370 125.189 122.820 -0.001 0.000 2.263 15 A HA 0.911 5.230 4.320 -0.002 0.000 0.318 15 A C -0.412 177.180 177.584 0.013 0.000 1.111 15 A CA -0.342 51.698 52.037 0.005 0.000 0.901 15 A CB 1.133 20.133 19.000 0.000 0.000 1.280 15 A HN 0.744 nan 8.150 nan 0.000 0.503 25 G N 1.189 109.967 108.800 -0.037 0.000 2.241 25 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.244 25 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.244 25 G C -0.003 174.890 174.900 -0.012 0.000 0.998 25 G CA 0.033 45.132 45.100 -0.001 0.000 0.621 25 G HN 0.305 nan 8.290 nan 0.000 0.519 26 K N 1.592 121.938 120.400 -0.091 0.000 2.489 26 K HA 0.387 4.706 4.320 -0.002 0.000 0.278 26 K C 1.050 177.652 176.600 0.003 0.000 1.000 26 K CA 0.540 56.751 56.287 -0.127 0.000 1.012 26 K CB 0.867 33.103 32.500 -0.440 0.000 0.903 26 K HN 0.374 nan 8.250 nan 0.000 0.485 27 S N 1.897 117.641 115.700 0.072 0.000 2.558 27 S HA -0.069 4.400 4.470 -0.002 0.000 0.287 27 S C 0.888 175.614 174.600 0.209 0.000 1.321 27 S CA 0.055 58.329 58.200 0.124 0.000 1.048 27 S CB 0.522 63.797 63.200 0.125 0.000 0.844 27 S HN 0.565 nan 8.310 nan 0.000 0.512 28 K N 2.658 123.150 120.400 0.152 0.000 2.209 28 K HA -0.070 4.249 4.320 -0.002 0.000 0.204 28 K C 1.453 178.135 176.600 0.136 0.000 1.048 28 K CA 1.436 57.817 56.287 0.157 0.000 0.940 28 K CB -0.093 32.458 32.500 0.085 0.000 0.729 28 K HN 0.590 nan 8.250 nan 0.000 0.451 29 K N 0.688 121.152 120.400 0.106 0.000 2.522 29 K HA -0.030 4.289 4.320 -0.002 0.000 0.194 29 K C 1.361 177.994 176.600 0.056 0.000 1.026 29 K CA 0.141 56.452 56.287 0.040 0.000 1.119 29 K CB 0.020 32.534 32.500 0.023 0.000 0.856 29 K HN 0.405 nan 8.250 nan 0.000 0.513 30 W N 1.286 122.574 121.300 -0.020 0.000 2.363 30 W HA -0.157 4.502 4.660 -0.001 0.000 0.296 30 W C 0.946 177.443 176.519 -0.038 0.000 1.212 30 W CA 0.608 57.941 57.345 -0.020 0.000 1.260 30 W CB -0.680 28.777 29.460 -0.004 0.000 1.131 30 W HN -0.010 nan 8.180 nan 0.000 0.530 31 R N 0.779 120.813 120.500 -0.777 0.000 2.096 31 R HA -0.135 4.204 4.340 -0.002 0.000 0.235 31 R C 2.564 178.616 176.300 -0.412 0.000 1.127 31 R CA 2.078 57.672 56.100 -0.842 0.000 0.968 31 R CB -0.450 29.325 30.300 -0.875 0.000 0.861 31 R HN 0.359 nan 8.270 nan 0.000 0.440 32 Q N -0.073 119.571 119.800 -0.262 0.000 2.123 32 Q HA -0.047 4.292 4.340 -0.002 0.000 0.199 32 Q C 2.144 178.080 176.000 -0.106 0.000 0.966 32 Q CA 1.209 56.913 55.803 -0.165 0.000 0.845 32 Q CB 0.064 28.736 28.738 -0.109 0.000 0.907 32 Q HN 0.364 nan 8.270 nan 0.000 0.439 33 M N 0.139 119.709 119.600 -0.050 0.000 2.159 33 M HA -0.149 4.330 4.480 -0.002 0.000 0.263 33 M C 1.416 177.727 176.300 0.019 0.000 1.063 33 M CA 1.313 56.617 55.300 0.006 0.000 1.110 33 M CB -0.038 32.596 32.600 0.057 0.000 1.374 33 M HN 0.160 nan 8.290 nan 0.000 0.411 34 L N -0.311 120.902 121.223 -0.016 0.000 2.741 34 L HA 0.171 4.510 4.340 -0.002 0.000 0.237 34 L C 0.817 177.508 176.870 -0.298 0.000 1.178 34 L CA -0.365 54.443 54.840 -0.053 0.000 0.973 34 L CB -0.310 41.778 42.059 0.049 0.000 1.255 34 L HN 0.302 nan 8.230 nan 0.000 0.498 35 Q N 1.176 120.815 119.800 -0.268 0.000 2.283 35 Q HA 0.025 4.364 4.340 -0.002 0.000 0.301 35 Q C -0.437 175.388 176.000 -0.290 0.000 1.063 35 Q CA 0.116 55.714 55.803 -0.341 0.000 0.952 35 Q CB 0.458 29.069 28.738 -0.212 0.000 1.166 35 Q HN 0.169 nan 8.270 nan 0.000 0.381 36 F N 5.498 125.297 119.950 -0.251 0.000 2.496 36 F HA 0.193 4.719 4.527 -0.002 0.000 0.344 36 F C -1.202 174.346 175.800 -0.421 0.000 1.155 36 F CA -1.603 56.199 58.000 -0.329 0.000 1.302 36 F CB 0.224 39.024 39.000 -0.333 0.000 1.159 36 F HN 0.597 nan 8.300 nan 0.000 0.595 37 P HA 0.126 nan 4.420 nan 0.000 0.279 37 P C -1.039 175.955 177.300 -0.510 0.000 1.282 37 P CA -0.349 62.244 63.100 -0.845 0.000 0.788 37 P CB 0.484 31.145 31.700 -1.730 0.000 1.139 38 H N -0.868 117.965 119.070 -0.396 0.000 2.679 38 H HA 0.075 4.630 4.556 -0.002 0.000 0.369 38 H C 1.639 176.799 175.328 -0.280 0.000 1.178 38 H CA -0.832 55.059 56.048 -0.262 0.000 1.419 38 H CB 0.517 30.165 29.762 -0.190 0.000 1.458 38 H HN 0.194 nan 8.280 nan 0.000 0.605 39 I N 0.988 121.529 120.570 -0.048 0.000 2.226 39 I HA -0.260 3.909 4.170 -0.002 0.000 0.245 39 I C 2.517 178.591 176.117 -0.072 0.000 1.100 39 I CA 1.422 62.665 61.300 -0.094 0.000 1.374 39 I CB -1.213 36.745 38.000 -0.071 0.000 1.057 39 I HN 0.675 nan 8.210 nan 0.000 0.413 40 S N 0.876 116.553 115.700 -0.039 0.000 2.370 40 S HA -0.275 4.194 4.470 -0.002 0.000 0.226 40 S C 1.848 176.439 174.600 -0.015 0.000 1.033 40 S CA 1.142 59.330 58.200 -0.021 0.000 1.011 40 S CB -0.857 62.334 63.200 -0.016 0.000 0.852 40 S HN 0.515 nan 8.310 nan 0.000 0.457 41 Q N -0.051 119.723 119.800 -0.043 0.000 2.368 41 Q HA -0.044 4.295 4.340 -0.002 0.000 0.210 41 Q C 1.395 177.376 176.000 -0.032 0.000 0.982 41 Q CA 1.290 57.059 55.803 -0.056 0.000 0.884 41 Q CB -0.566 28.019 28.738 -0.254 0.000 0.933 41 Q HN 0.711 nan 8.270 nan 0.000 0.460 42 C N 0.269 119.516 119.300 -0.089 0.000 2.559 42 C HA 0.125 4.584 4.460 -0.002 0.000 0.300 42 C C 1.774 176.788 174.990 0.040 0.000 1.288 42 C CA -0.511 58.504 59.018 -0.006 0.000 1.699 42 C CB -0.744 26.940 27.740 -0.094 0.000 1.819 42 C HN 0.402 nan 8.230 nan 0.000 0.600 43 E N 1.828 122.055 120.200 0.045 0.000 2.060 43 E HA -0.068 4.281 4.350 -0.002 0.000 0.189 43 E C 2.146 178.786 176.600 0.068 0.000 0.974 43 E CA 1.183 57.613 56.400 0.049 0.000 0.808 43 E CB -0.080 29.640 29.700 0.034 0.000 0.768 43 E HN 0.478 nan 8.360 nan 0.000 0.453 44 E N 0.597 120.841 120.200 0.073 0.000 2.070 44 E HA -0.219 4.129 4.350 -0.002 0.000 0.197 44 E C 2.127 178.776 176.600 0.082 0.000 1.004 44 E CA 0.940 57.382 56.400 0.071 0.000 0.805 44 E CB -0.520 29.221 29.700 0.069 0.000 0.744 44 E HN 0.201 nan 8.360 nan 0.000 0.451 45 L N 1.775 123.058 121.223 0.101 0.000 2.042 45 L HA -0.207 4.132 4.340 -0.002 0.000 0.210 45 L C 2.606 179.547 176.870 0.120 0.000 1.076 45 L CA 1.877 56.781 54.840 0.106 0.000 0.749 45 L CB -0.647 41.494 42.059 0.136 0.000 0.893 45 L HN 0.048 nan 8.230 nan 0.000 0.432 46 R N -0.516 120.058 120.500 0.124 0.000 2.127 46 R HA -0.215 4.124 4.340 -0.002 0.000 0.228 46 R C 2.312 178.705 176.300 0.156 0.000 1.125 46 R CA 2.547 58.756 56.100 0.181 0.000 0.904 46 R CB -0.830 29.577 30.300 0.178 0.000 0.831 46 R HN 0.390 nan 8.270 nan 0.000 0.431 47 L N 1.163 122.451 121.223 0.109 0.000 2.129 47 L HA -0.208 4.130 4.340 -0.002 0.000 0.212 47 L C 2.863 179.782 176.870 0.081 0.000 1.087 47 L CA 1.724 56.614 54.840 0.083 0.000 0.757 47 L CB -0.579 41.516 42.059 0.060 0.000 0.896 47 L HN 0.485 nan 8.230 nan 0.000 0.434 48 S N -0.345 115.405 115.700 0.082 0.000 2.400 48 S HA -0.112 4.357 4.470 -0.002 0.000 0.232 48 S C 0.983 175.638 174.600 0.091 0.000 1.025 48 S CA 0.512 58.756 58.200 0.074 0.000 0.993 48 S CB -0.324 62.914 63.200 0.063 0.000 0.808 48 S HN 0.233 nan 8.310 nan 0.000 0.478 49 L N 1.631 122.932 121.223 0.131 0.000 2.418 49 L HA 0.358 4.697 4.340 -0.002 0.000 0.265 49 L C 0.471 177.430 176.870 0.149 0.000 1.143 49 L CA -0.420 54.518 54.840 0.163 0.000 0.809 49 L CB 0.780 42.995 42.059 0.260 0.000 1.124 49 L HN 0.369 nan 8.230 nan 0.000 0.456 50 E N 3.103 123.388 120.200 0.141 0.000 2.259 50 E HA 0.041 4.390 4.350 -0.002 0.000 0.281 50 E C -0.117 176.576 176.600 0.154 0.000 1.037 50 E CA -0.627 55.845 56.400 0.121 0.000 0.854 50 E CB 0.743 30.499 29.700 0.093 0.000 1.051 50 E HN 0.335 nan 8.360 nan 0.000 0.409 51 R N 4.945 125.532 120.500 0.144 0.000 3.268 51 R HA 0.005 4.344 4.340 -0.002 0.000 0.217 51 R C -0.995 175.464 176.300 0.265 0.000 1.568 51 R CA 0.072 56.294 56.100 0.202 0.000 1.322 51 R CB -0.330 30.044 30.300 0.122 0.000 1.280 51 R HN 0.501 nan 8.270 nan 0.000 0.667 52 D N 2.687 123.217 120.400 0.218 0.000 2.471 52 D HA -0.054 4.585 4.640 -0.002 0.000 0.245 52 D C 0.502 176.720 176.300 -0.138 0.000 1.116 52 D CA -0.525 53.516 54.000 0.068 0.000 0.853 52 D CB 0.789 41.613 40.800 0.039 0.000 1.123 52 D HN 0.406 nan 8.370 nan 0.000 0.540 53 Y N 5.111 125.031 120.300 -0.634 0.000 2.081 53 Y HA -0.313 4.236 4.550 -0.002 0.000 0.280 53 Y C 2.053 177.623 175.900 -0.551 0.000 1.163 53 Y CA 2.532 59.948 58.100 -1.140 0.000 1.135 53 Y CB -0.477 37.147 38.460 -1.393 0.000 0.970 53 Y HN 0.693 nan 8.280 nan 0.000 0.498 54 H N -0.462 118.282 119.070 -0.544 0.000 2.319 54 H HA -0.179 4.376 4.556 -0.002 0.000 0.297 54 H C 2.552 177.603 175.328 -0.462 0.000 1.097 54 H CA 2.152 57.878 56.048 -0.537 0.000 1.285 54 H CB -0.741 28.860 29.762 -0.267 0.000 1.368 54 H HN 0.414 nan 8.280 nan 0.000 0.495 55 S N -0.849 114.597 115.700 -0.423 0.000 2.338 55 S HA -0.077 4.392 4.470 -0.002 0.000 0.218 55 S C 2.306 176.722 174.600 -0.307 0.000 1.032 55 S CA 1.351 59.346 58.200 -0.342 0.000 0.999 55 S CB -0.452 62.665 63.200 -0.138 0.000 0.905 55 S HN 0.465 nan 8.310 nan 0.000 0.439 56 L N 0.267 121.330 121.223 -0.266 0.000 2.201 56 L HA -0.023 4.315 4.340 -0.002 0.000 0.212 56 L C 1.889 178.539 176.870 -0.366 0.000 1.105 56 L CA 0.730 55.436 54.840 -0.224 0.000 0.775 56 L CB -0.262 41.787 42.059 -0.017 0.000 0.913 56 L HN 0.488 nan 8.230 nan 0.000 0.440 57 C N -1.913 117.014 119.300 -0.621 0.000 3.559 57 C HA 0.161 4.620 4.460 -0.002 0.000 0.314 57 C C 1.961 176.561 174.990 -0.650 0.000 1.419 57 C CA -0.488 58.082 59.018 -0.747 0.000 1.775 57 C CB 0.087 27.035 27.740 -1.321 0.000 2.430 57 C HN 0.468 nan 8.230 nan 0.000 0.686 58 E N 0.668 120.486 120.200 -0.636 0.000 2.520 58 E HA 0.103 4.451 4.350 -0.002 0.000 0.201 58 E C 1.814 178.192 176.600 -0.370 0.000 0.894 58 E CA -0.119 56.007 56.400 -0.458 0.000 1.161 58 E CB 0.088 29.514 29.700 -0.457 0.000 1.137 58 E HN 0.394 nan 8.360 nan 0.000 0.510 59 R N 1.424 121.639 120.500 -0.476 0.000 2.057 59 R HA 0.092 4.431 4.340 -0.002 0.000 0.229 59 R C 0.817 176.998 176.300 -0.198 0.000 1.136 59 R CA 0.518 56.410 56.100 -0.345 0.000 0.952 59 R CB -0.323 29.742 30.300 -0.392 0.000 0.848 59 R HN 0.117 nan 8.270 nan 0.000 0.430 60 N N 2.596 121.207 118.700 -0.149 0.000 2.429 60 N HA -0.015 4.724 4.740 -0.002 0.000 0.271 60 N C -2.078 173.400 175.510 -0.053 0.000 1.272 60 N CA -0.817 52.219 53.050 -0.024 0.000 0.921 60 N CB 1.013 39.579 38.487 0.131 0.000 1.128 60 N HN -0.009 nan 8.380 nan 0.000 0.481 61 P HA -0.170 nan 4.420 nan 0.000 0.216 61 P C 1.264 178.446 177.300 -0.197 0.000 1.153 61 P CA 1.076 64.090 63.100 -0.144 0.000 0.858 61 P CB 0.325 31.925 31.700 -0.167 0.000 0.789 62 I N -1.259 119.199 120.570 -0.186 0.000 2.353 62 I HA -0.125 4.044 4.170 -0.002 0.000 0.248 62 I C 2.433 178.588 176.117 0.064 0.000 1.119 62 I CA 1.505 62.633 61.300 -0.286 0.000 1.417 62 I CB -0.952 36.859 38.000 -0.315 0.000 1.078 62 I HN -0.001 nan 8.210 nan 0.000 0.421 63 G N 0.480 109.415 108.800 0.225 0.000 2.421 63 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.216 63 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.216 63 G C 1.737 176.639 174.900 0.003 0.000 1.171 63 G CA 0.722 45.867 45.100 0.076 0.000 0.775 63 G HN 0.264 nan 8.290 nan 0.000 0.543 64 R N -0.089 120.373 120.500 -0.063 0.000 2.083 64 R HA -0.001 4.338 4.340 -0.002 0.000 0.237 64 R C 2.578 178.898 176.300 0.034 0.000 1.137 64 R CA 1.387 57.452 56.100 -0.058 0.000 0.951 64 R CB -0.411 29.828 30.300 -0.102 0.000 0.851 64 R HN 0.395 nan 8.270 nan 0.000 0.434 65 L N 0.453 121.673 121.223 -0.005 0.000 2.093 65 L HA -0.169 4.170 4.340 -0.002 0.000 0.208 65 L C 2.380 179.373 176.870 0.205 0.000 1.085 65 L CA 0.969 55.841 54.840 0.053 0.000 0.755 65 L CB -0.231 41.780 42.059 -0.079 0.000 0.904 65 L HN 0.293 nan 8.230 nan 0.000 0.435 66 L N -1.778 119.623 121.223 0.298 0.000 2.072 66 L HA -0.194 4.145 4.340 -0.002 0.000 0.205 66 L C 2.491 179.577 176.870 0.361 0.000 1.079 66 L CA 0.931 56.057 54.840 0.475 0.000 0.752 66 L CB -0.482 41.975 42.059 0.663 0.000 0.906 66 L HN 0.146 nan 8.230 nan 0.000 0.436 67 F N 1.156 121.085 119.950 -0.034 0.000 2.126 67 F HA -0.225 4.301 4.527 -0.002 0.000 0.299 67 F C 2.656 178.412 175.800 -0.074 0.000 1.096 67 F CA 1.525 59.302 58.000 -0.372 0.000 1.255 67 F CB -0.196 38.480 39.000 -0.539 0.000 0.997 67 F HN -0.116 nan 8.300 nan 0.000 0.479 68 R N 0.070 120.576 120.500 0.011 0.000 2.120 68 R HA -0.159 4.180 4.340 -0.002 0.000 0.234 68 R C 2.106 178.330 176.300 -0.126 0.000 1.123 68 R CA 1.759 57.821 56.100 -0.063 0.000 0.975 68 R CB -0.416 29.909 30.300 0.041 0.000 0.866 68 R HN 0.430 nan 8.270 nan 0.000 0.446 69 E N -0.283 119.876 120.200 -0.068 0.000 2.112 69 E HA -0.151 4.198 4.350 -0.002 0.000 0.190 69 E C 1.549 177.847 176.600 -0.503 0.000 0.979 69 E CA 0.664 56.999 56.400 -0.108 0.000 0.814 69 E CB -0.086 29.716 29.700 0.169 0.000 0.762 69 E HN 0.190 nan 8.360 nan 0.000 0.460 70 F N 1.276 120.717 119.950 -0.848 0.000 2.069 70 F HA -0.287 4.238 4.527 -0.002 0.000 0.298 70 F C 2.099 177.585 175.800 -0.523 0.000 1.113 70 F CA 1.300 58.770 58.000 -0.884 0.000 1.214 70 F CB -0.533 38.204 39.000 -0.439 0.000 0.978 70 F HN 0.032 nan 8.300 nan 0.000 0.474 71 C N 0.758 119.707 119.300 -0.584 0.000 2.411 71 C HA -0.125 4.333 4.460 -0.002 0.000 0.279 71 C C 3.114 177.891 174.990 -0.355 0.000 1.288 71 C CA 1.057 59.767 59.018 -0.513 0.000 1.764 71 C CB -2.102 25.409 27.740 -0.382 0.000 1.974 71 C HN 0.631 nan 8.230 nan 0.000 0.498 72 A N 0.932 123.584 122.820 -0.281 0.000 2.121 72 A HA -0.140 4.179 4.320 -0.002 0.000 0.218 72 A C 2.215 179.700 177.584 -0.165 0.000 1.154 72 A CA 2.069 54.010 52.037 -0.160 0.000 0.679 72 A CB -0.813 18.135 19.000 -0.088 0.000 0.795 72 A HN 0.716 nan 8.150 nan 0.000 0.458 73 T N -2.485 111.907 114.554 -0.270 0.000 3.023 73 T HA 0.080 4.429 4.350 -0.002 0.000 0.266 73 T C 0.852 175.439 174.700 -0.188 0.000 1.093 73 T CA 0.353 62.332 62.100 -0.201 0.000 1.129 73 T CB -0.125 68.607 68.868 -0.227 0.000 0.899 73 T HN 0.448 nan 8.240 nan 0.000 0.491 74 R N 1.241 121.598 120.500 -0.238 0.000 2.480 74 R HA 0.366 4.705 4.340 -0.002 0.000 0.306 74 R C -2.428 173.813 176.300 -0.099 0.000 0.958 74 R CA -2.292 53.709 56.100 -0.165 0.000 0.861 74 R CB 1.859 32.031 30.300 -0.214 0.000 1.171 74 R HN -0.007 nan 8.270 nan 0.000 0.445 75 P HA -0.241 nan 4.420 nan 0.000 0.218 75 P C 1.104 178.405 177.300 0.002 0.000 1.148 75 P CA 1.118 64.205 63.100 -0.022 0.000 0.822 75 P CB 0.322 32.013 31.700 -0.016 0.000 0.784 76 E N 0.571 120.776 120.200 0.008 0.000 2.072 76 E HA -0.130 4.219 4.350 -0.002 0.000 0.190 76 E C 1.917 178.567 176.600 0.083 0.000 0.982 76 E CA 1.226 57.652 56.400 0.044 0.000 0.803 76 E CB -1.275 28.456 29.700 0.052 0.000 0.755 76 E HN 0.250 nan 8.360 nan 0.000 0.453 77 L N 1.251 122.502 121.223 0.046 0.000 2.109 77 L HA -0.069 4.269 4.340 -0.002 0.000 0.207 77 L C 2.949 179.834 176.870 0.024 0.000 1.086 77 L CA 1.280 56.147 54.840 0.046 0.000 0.760 77 L CB -0.603 41.402 42.059 -0.089 0.000 0.910 77 L HN 0.178 nan 8.230 nan 0.000 0.437 78 S N 0.601 116.293 115.700 -0.014 0.000 2.419 78 S HA -0.197 4.272 4.470 -0.002 0.000 0.233 78 S C 2.165 176.817 174.600 0.087 0.000 1.016 78 S CA 1.342 59.547 58.200 0.008 0.000 0.974 78 S CB -0.144 63.046 63.200 -0.016 0.000 0.786 78 S HN 0.507 nan 8.310 nan 0.000 0.492 79 R N -0.104 120.470 120.500 0.124 0.000 2.119 79 R HA 0.022 4.361 4.340 -0.002 0.000 0.222 79 R C 2.247 178.690 176.300 0.238 0.000 1.088 79 R CA 1.411 57.660 56.100 0.248 0.000 0.984 79 R CB -1.341 29.095 30.300 0.228 0.000 0.884 79 R HN 0.449 nan 8.270 nan 0.000 0.447 80 C N 1.048 120.446 119.300 0.163 0.000 2.413 80 C HA -0.071 4.388 4.460 -0.002 0.000 0.277 80 C C 2.812 177.871 174.990 0.116 0.000 1.228 80 C CA 0.763 59.877 59.018 0.159 0.000 1.731 80 C CB -0.729 27.134 27.740 0.206 0.000 2.042 80 C HN 0.387 nan 8.230 nan 0.000 0.468 81 V N 1.376 121.350 119.914 0.099 0.000 2.332 81 V HA -0.242 3.877 4.120 -0.002 0.000 0.248 81 V C 2.717 178.818 176.094 0.012 0.000 1.055 81 V CA 2.259 64.596 62.300 0.061 0.000 1.038 81 V CB -1.274 30.583 31.823 0.057 0.000 0.651 81 V HN 0.629 nan 8.190 nan 0.000 0.450 82 A N -0.466 122.389 122.820 0.059 0.000 1.940 82 A HA -0.260 4.058 4.320 -0.002 0.000 0.219 82 A C 2.105 179.587 177.584 -0.171 0.000 1.176 82 A CA 2.134 54.216 52.037 0.075 0.000 0.631 82 A CB -0.700 18.493 19.000 0.322 0.000 0.814 82 A HN 0.568 nan 8.150 nan 0.000 0.446 83 F N 0.602 120.170 119.950 -0.637 0.000 2.113 83 F HA -0.101 4.425 4.527 -0.002 0.000 0.297 83 F C 1.829 177.307 175.800 -0.538 0.000 1.103 83 F CA 1.590 58.947 58.000 -1.072 0.000 1.248 83 F CB -0.436 37.926 39.000 -1.062 0.000 0.999 83 F HN 0.138 nan 8.300 nan 0.000 0.475 84 L N 0.144 121.055 121.223 -0.521 0.000 2.012 84 L HA -0.244 4.095 4.340 -0.002 0.000 0.210 84 L C 2.229 178.894 176.870 -0.343 0.000 1.073 84 L CA 1.623 56.176 54.840 -0.479 0.000 0.748 84 L CB -0.954 40.978 42.059 -0.210 0.000 0.891 84 L HN 0.061 nan 8.230 nan 0.000 0.431 85 D N 0.137 120.409 120.400 -0.215 0.000 2.149 85 D HA -0.156 4.482 4.640 -0.002 0.000 0.198 85 D C 2.132 178.327 176.300 -0.174 0.000 0.990 85 D CA 1.472 55.388 54.000 -0.140 0.000 0.839 85 D CB -0.426 40.336 40.800 -0.063 0.000 0.948 85 D HN 0.374 nan 8.370 nan 0.000 0.460 86 G N 0.500 109.137 108.800 -0.272 0.000 2.418 86 G HA2 -0.210 3.748 3.960 -0.002 0.000 0.217 86 G HA3 -0.210 3.748 3.960 -0.002 0.000 0.217 86 G C 1.849 176.557 174.900 -0.320 0.000 1.158 86 G CA 0.888 45.831 45.100 -0.262 0.000 0.771 86 G HN 0.253 nan 8.290 nan 0.000 0.545 87 V N 1.562 121.160 119.914 -0.526 0.000 2.244 87 V HA -0.074 4.044 4.120 -0.002 0.000 0.244 87 V C 3.347 179.378 176.094 -0.105 0.000 1.042 87 V CA 1.935 63.976 62.300 -0.432 0.000 1.006 87 V CB -1.055 30.397 31.823 -0.618 0.000 0.641 87 V HN 0.466 nan 8.190 nan 0.000 0.446 88 A N -0.656 122.089 122.820 -0.127 0.000 1.927 88 A HA -0.334 3.984 4.320 -0.002 0.000 0.220 88 A C 2.301 179.882 177.584 -0.006 0.000 1.185 88 A CA 2.369 54.380 52.037 -0.043 0.000 0.639 88 A CB -0.572 18.396 19.000 -0.053 0.000 0.820 88 A HN 0.606 nan 8.150 nan 0.000 0.451 89 E N -1.703 118.489 120.200 -0.013 0.000 2.072 89 E HA -0.193 4.156 4.350 -0.002 0.000 0.190 89 E C 1.868 178.505 176.600 0.062 0.000 0.982 89 E CA 1.352 57.761 56.400 0.016 0.000 0.803 89 E CB -0.258 29.448 29.700 0.011 0.000 0.755 89 E HN 0.801 nan 8.360 nan 0.000 0.453 90 Y N 1.582 121.846 120.300 -0.061 0.000 2.224 90 Y HA -0.174 4.375 4.550 -0.002 0.000 0.289 90 Y C 1.975 177.888 175.900 0.022 0.000 1.146 90 Y CA 1.907 59.998 58.100 -0.014 0.000 1.182 90 Y CB -0.048 38.389 38.460 -0.039 0.000 0.983 90 Y HN 0.030 nan 8.280 nan 0.000 0.524 91 E N -0.347 119.904 120.200 0.085 0.000 2.160 91 E HA -0.157 4.192 4.350 -0.002 0.000 0.195 91 E C 1.611 178.179 176.600 -0.053 0.000 0.991 91 E CA 1.706 58.107 56.400 0.001 0.000 0.810 91 E CB -0.074 29.674 29.700 0.079 0.000 0.742 91 E HN 0.488 nan 8.360 nan 0.000 0.466 92 V N -1.869 118.025 119.914 -0.033 0.000 3.177 92 V HA 0.224 4.343 4.120 -0.002 0.000 0.342 92 V C 0.275 176.345 176.094 -0.039 0.000 1.379 92 V CA -0.345 61.939 62.300 -0.026 0.000 1.191 92 V CB 0.569 32.389 31.823 -0.004 0.000 1.167 92 V HN -0.134 nan 8.190 nan 0.000 0.471 93 T N 4.096 118.602 114.554 -0.079 0.000 2.771 93 T HA 0.428 4.776 4.350 -0.002 0.000 0.291 93 T C -2.448 172.207 174.700 -0.075 0.000 0.954 93 T CA -0.750 61.310 62.100 -0.066 0.000 1.045 93 T CB 1.277 70.101 68.868 -0.073 0.000 0.917 93 T HN 0.310 nan 8.240 nan 0.000 0.484 94 P HA 0.009 nan 4.420 nan 0.000 0.266 94 P C 0.273 177.551 177.300 -0.037 0.000 1.180 94 P CA 0.068 63.151 63.100 -0.029 0.000 0.765 94 P CB 0.476 32.170 31.700 -0.011 0.000 0.806 95 D N 1.367 121.750 120.400 -0.029 0.000 2.158 95 D HA -0.212 4.427 4.640 -0.002 0.000 0.197 95 D C 1.224 177.517 176.300 -0.012 0.000 0.995 95 D CA 1.850 55.834 54.000 -0.026 0.000 0.846 95 D CB -0.463 40.331 40.800 -0.010 0.000 0.941 95 D HN 0.561 nan 8.370 nan 0.000 0.456 96 D N 0.482 120.880 120.400 -0.003 0.000 2.183 96 D HA -0.120 4.518 4.640 -0.002 0.000 0.203 96 D C 1.285 177.593 176.300 0.014 0.000 0.969 96 D CA 0.976 54.980 54.000 0.008 0.000 0.842 96 D CB -0.368 40.438 40.800 0.009 0.000 0.957 96 D HN 0.130 nan 8.370 nan 0.000 0.484 97 K N -0.535 119.871 120.400 0.010 0.000 2.393 97 K HA 0.194 4.513 4.320 -0.002 0.000 0.193 97 K C 1.948 178.569 176.600 0.035 0.000 1.026 97 K CA -0.271 56.031 56.287 0.024 0.000 1.064 97 K CB 0.422 32.935 32.500 0.020 0.000 0.833 97 K HN -0.003 nan 8.250 nan 0.000 0.521 98 R N 1.512 122.016 120.500 0.007 0.000 2.148 98 R HA -0.055 4.284 4.340 -0.002 0.000 0.223 98 R C 1.876 178.255 176.300 0.132 0.000 1.088 98 R CA 1.167 57.257 56.100 -0.017 0.000 0.985 98 R CB 0.199 30.398 30.300 -0.168 0.000 0.880 98 R HN 0.039 nan 8.270 nan 0.000 0.451 99 K N -0.222 120.251 120.400 0.121 0.000 2.062 99 K HA -0.032 4.286 4.320 -0.002 0.000 0.205 99 K C 1.894 178.598 176.600 0.173 0.000 1.051 99 K CA 1.161 57.546 56.287 0.164 0.000 0.941 99 K CB -0.026 32.535 32.500 0.101 0.000 0.719 99 K HN 0.131 nan 8.250 nan 0.000 0.440 100 A N 0.771 123.667 122.820 0.127 0.000 1.902 100 A HA -0.205 4.114 4.320 -0.002 0.000 0.217 100 A C 2.405 180.076 177.584 0.144 0.000 1.181 100 A CA 1.657 53.761 52.037 0.112 0.000 0.623 100 A CB -1.259 17.788 19.000 0.078 0.000 0.818 100 A HN 0.635 nan 8.150 nan 0.000 0.443 101 C N -0.472 118.933 119.300 0.175 0.000 2.398 101 C HA -0.047 4.412 4.460 -0.002 0.000 0.276 101 C C 2.881 178.033 174.990 0.270 0.000 1.222 101 C CA 1.454 60.601 59.018 0.215 0.000 1.746 101 C CB -1.538 26.347 27.740 0.242 0.000 2.039 101 C HN 0.593 nan 8.230 nan 0.000 0.470 102 G N -0.894 108.142 108.800 0.392 0.000 2.430 102 G HA2 -0.111 3.847 3.960 -0.002 0.000 0.216 102 G HA3 -0.111 3.847 3.960 -0.002 0.000 0.216 102 G C 1.845 176.892 174.900 0.245 0.000 1.146 102 G CA 0.494 45.773 45.100 0.298 0.000 0.793 102 G HN 0.678 nan 8.290 nan 0.000 0.537 103 R N 0.222 120.841 120.500 0.199 0.000 2.105 103 R HA -0.121 4.218 4.340 -0.002 0.000 0.239 103 R C 2.332 178.704 176.300 0.120 0.000 1.135 103 R CA 1.602 57.785 56.100 0.139 0.000 0.967 103 R CB -0.256 30.108 30.300 0.107 0.000 0.861 103 R HN 0.341 nan 8.270 nan 0.000 0.442 104 N N 0.299 119.071 118.700 0.120 0.000 2.142 104 N HA -0.112 4.627 4.740 -0.002 0.000 0.186 104 N C 1.739 177.326 175.510 0.129 0.000 1.023 104 N CA 0.976 54.087 53.050 0.101 0.000 0.852 104 N CB -0.091 38.454 38.487 0.097 0.000 0.998 104 N HN 0.171 nan 8.380 nan 0.000 0.424 105 L N -0.044 121.268 121.223 0.148 0.000 2.017 105 L HA -0.195 4.144 4.340 -0.002 0.000 0.208 105 L C 2.278 179.321 176.870 0.288 0.000 1.073 105 L CA 1.790 56.753 54.840 0.205 0.000 0.745 105 L CB -0.869 41.120 42.059 -0.116 0.000 0.894 105 L HN 0.446 nan 8.230 nan 0.000 0.432 106 T N -3.794 110.902 114.554 0.237 0.000 2.777 106 T HA -0.261 4.088 4.350 -0.002 0.000 0.266 106 T C 1.757 176.529 174.700 0.120 0.000 1.040 106 T CA 1.087 63.312 62.100 0.209 0.000 1.141 106 T CB -0.348 68.628 68.868 0.180 0.000 0.868 106 T HN 0.249 nan 8.240 nan 0.000 0.444 107 Q N 1.401 121.249 119.800 0.080 0.000 2.135 107 Q HA -0.050 4.289 4.340 -0.002 0.000 0.204 107 Q C 2.043 178.025 176.000 -0.030 0.000 0.981 107 Q CA 1.854 57.670 55.803 0.021 0.000 0.856 107 Q CB -0.271 28.475 28.738 0.013 0.000 0.902 107 Q HN 0.742 nan 8.270 nan 0.000 0.425 108 N N -1.850 116.819 118.700 -0.052 0.000 2.392 108 N HA 0.043 4.782 4.740 -0.002 0.000 0.177 108 N C 0.148 175.312 175.510 -0.575 0.000 1.066 108 N CA 0.328 53.190 53.050 -0.312 0.000 0.895 108 N CB 0.440 38.685 38.487 -0.402 0.000 0.988 108 N HN 0.120 nan 8.380 nan 0.000 0.457 109 F N -0.781 119.153 119.950 -0.027 0.000 2.856 109 F HA 0.356 4.882 4.527 -0.002 0.000 0.338 109 F C 0.694 176.412 175.800 -0.137 0.000 1.100 109 F CA -0.125 57.813 58.000 -0.104 0.000 1.150 109 F CB 0.700 39.596 39.000 -0.174 0.000 1.101 109 F HN -0.120 nan 8.300 nan 0.000 0.548 110 L N -1.353 119.920 121.223 0.083 0.000 3.184 110 L HA 0.282 4.621 4.340 -0.002 0.000 0.283 110 L C 0.783 177.712 176.870 0.099 0.000 1.218 110 L CA -0.044 54.834 54.840 0.064 0.000 1.028 110 L CB 0.490 42.606 42.059 0.096 0.000 1.400 110 L HN -0.103 nan 8.230 nan 0.000 0.591 111 S N -0.117 115.618 115.700 0.059 0.000 2.558 111 S HA -0.027 4.442 4.470 -0.002 0.000 0.293 111 S C 1.348 176.036 174.600 0.146 0.000 1.292 111 S CA -0.053 58.190 58.200 0.070 0.000 1.063 111 S CB 0.188 63.392 63.200 0.007 0.000 0.831 111 S HN 0.372 nan 8.310 nan 0.000 0.499 112 H N 2.306 121.363 119.070 -0.022 0.000 2.545 112 H HA -0.053 4.502 4.556 -0.002 0.000 0.282 112 H C 1.755 177.067 175.328 -0.027 0.000 1.020 112 H CA 1.380 57.414 56.048 -0.023 0.000 1.243 112 H CB 0.229 29.981 29.762 -0.017 0.000 1.377 112 H HN 0.758 nan 8.280 nan 0.000 0.581 113 T N -2.821 111.783 114.554 0.084 0.000 3.010 113 T HA 0.189 4.538 4.350 -0.002 0.000 0.257 113 T C 1.209 175.908 174.700 -0.003 0.000 1.020 113 T CA 0.012 62.128 62.100 0.027 0.000 0.938 113 T CB 0.605 69.483 68.868 0.016 0.000 1.049 113 T HN 0.194 nan 8.240 nan 0.000 0.522 114 G N 2.706 111.502 108.800 -0.007 0.000 2.580 114 G HA2 0.577 4.536 3.960 -0.002 0.000 0.278 114 G HA3 0.577 4.536 3.960 -0.002 0.000 0.278 114 G C -2.548 172.329 174.900 -0.039 0.000 1.212 114 G CA -1.457 43.621 45.100 -0.035 0.000 0.939 114 G HN 0.200 nan 8.290 nan 0.000 0.513 115 P HA 0.185 nan 4.420 nan 0.000 0.276 115 P C -0.644 176.620 177.300 -0.059 0.000 1.230 115 P CA -0.572 62.498 63.100 -0.050 0.000 0.776 115 P CB 0.786 32.458 31.700 -0.047 0.000 0.888 116 D N 1.739 122.097 120.400 -0.071 0.000 2.658 116 D HA -0.118 4.521 4.640 -0.002 0.000 0.230 116 D C 1.290 177.524 176.300 -0.109 0.000 1.118 116 D CA 0.144 54.088 54.000 -0.094 0.000 0.848 116 D CB 0.525 41.263 40.800 -0.104 0.000 1.160 116 D HN 0.252 nan 8.370 nan 0.000 0.497 117 L N 4.993 126.138 121.223 -0.129 0.000 2.046 117 L HA 0.023 4.362 4.340 -0.002 0.000 0.208 117 L C 0.773 177.525 176.870 -0.197 0.000 1.077 117 L CA 1.634 56.382 54.840 -0.152 0.000 0.747 117 L CB -0.067 41.827 42.059 -0.274 0.000 0.896 117 L HN 0.574 nan 8.230 nan 0.000 0.432 118 I N -6.243 114.180 120.570 -0.246 0.000 3.006 118 I HA 0.518 4.687 4.170 -0.002 0.000 0.306 118 I C -2.629 173.286 176.117 -0.337 0.000 1.250 118 I CA -2.324 58.733 61.300 -0.405 0.000 0.996 118 I CB 1.137 38.908 38.000 -0.381 0.000 1.261 118 I HN -0.291 nan 8.210 nan 0.000 0.442 119 P HA 0.099 nan 4.420 nan 0.000 0.264 119 P C -0.634 176.584 177.300 -0.137 0.000 1.183 119 P CA 0.597 63.564 63.100 -0.221 0.000 0.763 119 P CB 0.216 31.805 31.700 -0.184 0.000 0.807 120 E N -0.811 119.332 120.200 -0.095 0.000 2.660 120 E HA -0.199 4.150 4.350 -0.002 0.000 0.260 120 E C 0.170 176.731 176.600 -0.064 0.000 1.122 120 E CA 0.448 56.810 56.400 -0.064 0.000 0.755 120 E CB -1.944 27.733 29.700 -0.038 0.000 1.345 120 E HN 0.278 nan 8.360 nan 0.000 0.421 121 V N 0.630 120.493 119.914 -0.086 0.000 2.539 121 V HA 0.059 4.178 4.120 -0.002 0.000 0.300 121 V C -1.800 174.258 176.094 -0.059 0.000 1.019 121 V CA -0.977 61.277 62.300 -0.076 0.000 1.160 121 V CB 0.480 32.243 31.823 -0.100 0.000 0.901 121 V HN 0.022 nan 8.190 nan 0.000 0.481 122 P HA 0.181 nan 4.420 nan 0.000 0.267 122 P C 0.260 177.536 177.300 -0.040 0.000 1.209 122 P CA -0.012 63.067 63.100 -0.035 0.000 0.763 122 P CB 0.427 32.115 31.700 -0.021 0.000 0.816 123 R N 3.564 124.034 120.500 -0.050 0.000 2.240 123 R HA -0.069 4.270 4.340 -0.002 0.000 0.203 123 R C 1.743 178.020 176.300 -0.039 0.000 1.011 123 R CA 0.838 56.899 56.100 -0.064 0.000 1.007 123 R CB -0.127 30.114 30.300 -0.098 0.000 0.911 123 R HN 0.440 nan 8.270 nan 0.000 0.468 124 Q N 0.480 120.264 119.800 -0.026 0.000 2.079 124 Q HA -0.146 4.193 4.340 -0.002 0.000 0.200 124 Q C 1.815 177.811 176.000 -0.007 0.000 0.974 124 Q CA 1.100 56.896 55.803 -0.011 0.000 0.840 124 Q CB 0.021 28.753 28.738 -0.010 0.000 0.898 124 Q HN 0.326 nan 8.270 nan 0.000 0.430 125 L N 0.217 121.434 121.223 -0.010 0.000 1.997 125 L HA -0.243 4.096 4.340 -0.002 0.000 0.216 125 L C 2.367 179.234 176.870 -0.004 0.000 1.074 125 L CA 1.583 56.418 54.840 -0.007 0.000 0.763 125 L CB -1.011 41.044 42.059 -0.006 0.000 0.890 125 L HN 0.141 nan 8.230 nan 0.000 0.434 126 V N -1.166 118.746 119.914 -0.002 0.000 2.407 126 V HA -0.305 3.814 4.120 -0.002 0.000 0.248 126 V C 2.368 178.484 176.094 0.037 0.000 1.055 126 V CA 2.103 64.413 62.300 0.017 0.000 1.049 126 V CB -0.975 30.855 31.823 0.012 0.000 0.662 126 V HN 0.546 nan 8.190 nan 0.000 0.455 127 T N 0.132 114.709 114.554 0.039 0.000 2.821 127 T HA -0.150 4.198 4.350 -0.002 0.000 0.267 127 T C 1.808 176.516 174.700 0.013 0.000 1.046 127 T CA 1.399 63.526 62.100 0.047 0.000 1.139 127 T CB -0.380 68.515 68.868 0.045 0.000 0.871 127 T HN 0.452 nan 8.240 nan 0.000 0.454 128 N N 1.030 119.729 118.700 -0.002 0.000 2.043 128 N HA -0.114 4.625 4.740 -0.002 0.000 0.193 128 N C 2.183 177.669 175.510 -0.040 0.000 1.037 128 N CA 1.005 54.044 53.050 -0.018 0.000 0.851 128 N CB -1.142 37.333 38.487 -0.021 0.000 1.027 128 N HN 0.360 nan 8.380 nan 0.000 0.422 129 C N 1.107 120.375 119.300 -0.054 0.000 2.413 129 C HA -0.147 4.312 4.460 -0.002 0.000 0.277 129 C C 2.789 177.718 174.990 -0.103 0.000 1.228 129 C CA 1.500 60.448 59.018 -0.117 0.000 1.731 129 C CB -1.309 26.375 27.740 -0.093 0.000 2.042 129 C HN 0.490 nan 8.230 nan 0.000 0.468 130 T N 0.063 114.597 114.554 -0.034 0.000 2.624 130 T HA -0.281 4.068 4.350 -0.002 0.000 0.268 130 T C 1.642 176.330 174.700 -0.020 0.000 1.041 130 T CA 2.316 64.410 62.100 -0.010 0.000 1.159 130 T CB -0.342 68.532 68.868 0.011 0.000 0.863 130 T HN 0.698 nan 8.240 nan 0.000 0.434 131 Q N -0.686 119.102 119.800 -0.020 0.000 2.376 131 Q HA 0.211 4.550 4.340 -0.002 0.000 0.206 131 Q C 2.350 178.338 176.000 -0.020 0.000 0.921 131 Q CA 0.208 56.002 55.803 -0.015 0.000 0.911 131 Q CB 0.055 28.788 28.738 -0.008 0.000 1.032 131 Q HN 0.166 nan 8.270 nan 0.000 0.510 132 R N 0.938 121.416 120.500 -0.038 0.000 2.081 132 R HA -0.121 4.218 4.340 -0.002 0.000 0.235 132 R C 1.804 178.082 176.300 -0.037 0.000 1.131 132 R CA 1.054 57.129 56.100 -0.042 0.000 0.960 132 R CB -0.581 29.681 30.300 -0.063 0.000 0.856 132 R HN 0.286 nan 8.270 nan 0.000 0.436 133 L N 0.807 121.997 121.223 -0.056 0.000 2.017 133 L HA -0.093 4.246 4.340 -0.002 0.000 0.208 133 L C 1.986 178.869 176.870 0.022 0.000 1.073 133 L CA 1.927 56.758 54.840 -0.015 0.000 0.745 133 L CB -0.621 41.425 42.059 -0.022 0.000 0.894 133 L HN 0.221 nan 8.230 nan 0.000 0.432 134 E N -0.188 120.019 120.200 0.012 0.000 2.273 134 E HA -0.262 4.087 4.350 -0.002 0.000 0.198 134 E C 1.899 178.509 176.600 0.017 0.000 1.002 134 E CA 1.523 57.934 56.400 0.018 0.000 0.828 134 E CB 0.034 29.739 29.700 0.008 0.000 0.747 134 E HN 0.750 nan 8.360 nan 0.000 0.491 135 Q N -1.808 118.000 119.800 0.013 0.000 2.317 135 Q HA 0.278 4.617 4.340 -0.002 0.000 0.220 135 Q C 0.521 176.532 176.000 0.018 0.000 0.873 135 Q CA 0.442 56.253 55.803 0.013 0.000 0.936 135 Q CB 1.554 30.296 28.738 0.006 0.000 1.105 135 Q HN 0.062 nan 8.270 nan 0.000 0.520 136 G N 2.206 111.022 108.800 0.025 0.000 2.287 136 G HA2 0.151 4.110 3.960 -0.002 0.000 0.303 136 G HA3 0.151 4.110 3.960 -0.002 0.000 0.303 136 G C -2.974 171.956 174.900 0.051 0.000 2.212 136 G CA -0.753 44.365 45.100 0.031 0.000 0.928 136 G HN -0.215 nan 8.290 nan 0.000 0.440 137 P HA 0.159 nan 4.420 nan 0.000 0.249 137 P C 1.269 178.643 177.300 0.122 0.000 1.686 137 P CA -0.304 62.884 63.100 0.148 0.000 0.873 137 P CB -0.878 30.906 31.700 0.141 0.000 1.828 138 C N -0.485 118.870 119.300 0.092 0.000 2.703 138 C HA 0.222 4.681 4.460 -0.002 0.000 0.411 138 C C 1.703 176.778 174.990 0.142 0.000 1.290 138 C CA -0.597 58.464 59.018 0.073 0.000 2.054 138 C CB 0.033 27.802 27.740 0.048 0.000 2.732 138 C HN 0.257 nan 8.230 nan 0.000 0.650 139 K N 0.545 121.008 120.400 0.104 0.000 2.487 139 K HA 0.009 4.328 4.320 -0.002 0.000 0.192 139 K C 0.713 177.452 176.600 0.233 0.000 1.027 139 K CA 0.559 56.946 56.287 0.167 0.000 1.054 139 K CB -0.072 32.459 32.500 0.053 0.000 0.824 139 K HN 0.642 nan 8.250 nan 0.000 0.510 140 D N 0.681 121.176 120.400 0.157 0.000 2.277 140 D HA -0.009 4.630 4.640 -0.002 0.000 0.209 140 D C 1.636 177.982 176.300 0.076 0.000 0.970 140 D CA 0.114 54.180 54.000 0.109 0.000 0.874 140 D CB 0.089 40.923 40.800 0.057 0.000 0.982 140 D HN -0.027 nan 8.370 nan 0.000 0.504 141 L N 0.436 121.664 121.223 0.008 0.000 2.201 141 L HA -0.271 4.067 4.340 -0.002 0.000 0.233 141 L C 1.327 178.008 176.870 -0.316 0.000 1.115 141 L CA 1.788 56.491 54.840 -0.229 0.000 0.840 141 L CB -0.744 41.044 42.059 -0.451 0.000 0.924 141 L HN 0.048 nan 8.230 nan 0.000 0.450 142 F N -1.563 118.401 119.950 0.023 0.000 2.660 142 F HA 0.132 4.658 4.527 -0.002 0.000 0.297 142 F C 2.040 177.864 175.800 0.041 0.000 1.132 142 F CA 0.274 58.288 58.000 0.024 0.000 1.372 142 F CB -0.246 38.707 39.000 -0.079 0.000 1.003 142 F HN 0.275 nan 8.300 nan 0.000 0.524 143 Q N 0.785 120.679 119.800 0.157 0.000 2.049 143 Q HA -0.205 4.133 4.340 -0.002 0.000 0.198 143 Q C 2.153 178.220 176.000 0.113 0.000 0.971 143 Q CA 1.661 57.536 55.803 0.121 0.000 0.833 143 Q CB 0.080 28.868 28.738 0.083 0.000 0.896 143 Q HN 0.275 nan 8.270 nan 0.000 0.434 144 E N 0.464 120.720 120.200 0.094 0.000 2.106 144 E HA -0.128 4.220 4.350 -0.002 0.000 0.192 144 E C 1.894 178.561 176.600 0.111 0.000 0.984 144 E CA 1.126 57.574 56.400 0.081 0.000 0.806 144 E CB -0.248 29.483 29.700 0.051 0.000 0.750 144 E HN 0.453 nan 8.360 nan 0.000 0.458 145 L N -0.317 121.008 121.223 0.170 0.000 2.027 145 L HA -0.162 4.177 4.340 -0.002 0.000 0.206 145 L C 2.458 179.491 176.870 0.272 0.000 1.074 145 L CA 1.623 56.595 54.840 0.221 0.000 0.745 145 L CB -0.828 41.433 42.059 0.337 0.000 0.898 145 L HN 0.189 nan 8.230 nan 0.000 0.433 146 T N -0.216 114.491 114.554 0.255 0.000 2.620 146 T HA -0.306 4.043 4.350 -0.002 0.000 0.267 146 T C 1.908 176.629 174.700 0.035 0.000 1.044 146 T CA 2.327 64.458 62.100 0.052 0.000 1.161 146 T CB -0.228 68.650 68.868 0.016 0.000 0.862 146 T HN 0.315 nan 8.240 nan 0.000 0.438 147 R N 1.092 121.663 120.500 0.119 0.000 2.075 147 R HA 0.093 4.432 4.340 -0.002 0.000 0.232 147 R C 2.265 178.637 176.300 0.120 0.000 1.126 147 R CA 1.515 57.703 56.100 0.146 0.000 0.963 147 R CB -0.940 29.426 30.300 0.109 0.000 0.858 147 R HN 0.387 nan 8.270 nan 0.000 0.435 148 L N 0.501 121.780 121.223 0.094 0.000 2.141 148 L HA -0.091 4.247 4.340 -0.002 0.000 0.209 148 L C 2.155 179.085 176.870 0.101 0.000 1.094 148 L CA 1.741 56.630 54.840 0.082 0.000 0.763 148 L CB -0.663 41.427 42.059 0.051 0.000 0.908 148 L HN 0.346 nan 8.230 nan 0.000 0.437 149 T N -1.942 112.667 114.554 0.091 0.000 2.643 149 T HA -0.199 4.150 4.350 -0.002 0.000 0.264 149 T C 1.847 176.617 174.700 0.116 0.000 1.045 149 T CA 1.310 63.474 62.100 0.106 0.000 1.155 149 T CB -0.358 68.555 68.868 0.075 0.000 0.863 149 T HN 0.327 nan 8.240 nan 0.000 0.420 150 H N 0.927 120.075 119.070 0.131 0.000 2.352 150 H HA -0.040 4.515 4.556 -0.002 0.000 0.299 150 H C 2.417 177.713 175.328 -0.053 0.000 1.097 150 H CA 1.545 57.642 56.048 0.081 0.000 1.311 150 H CB -0.432 29.401 29.762 0.118 0.000 1.377 150 H HN 0.523 nan 8.280 nan 0.000 0.504 151 E N 0.057 120.332 120.200 0.124 0.000 2.070 151 E HA -0.242 4.107 4.350 -0.002 0.000 0.197 151 E C 2.143 178.752 176.600 0.015 0.000 1.004 151 E CA 1.273 57.697 56.400 0.042 0.000 0.805 151 E CB -0.195 29.547 29.700 0.070 0.000 0.744 151 E HN 0.424 nan 8.360 nan 0.000 0.451 152 Y N 1.064 121.342 120.300 -0.036 0.000 2.145 152 Y HA -0.187 4.362 4.550 -0.002 0.000 0.286 152 Y C 1.902 177.769 175.900 -0.055 0.000 1.145 152 Y CA 1.601 59.684 58.100 -0.029 0.000 1.148 152 Y CB -0.442 38.017 38.460 -0.001 0.000 0.981 152 Y HN 0.020 nan 8.280 nan 0.000 0.507 153 L N 0.219 121.257 121.223 -0.308 0.000 2.131 153 L HA -0.213 4.126 4.340 -0.002 0.000 0.210 153 L C 2.680 179.147 176.870 -0.673 0.000 1.092 153 L CA 1.624 56.217 54.840 -0.411 0.000 0.759 153 L CB -0.876 41.148 42.059 -0.059 0.000 0.903 153 L HN 0.417 nan 8.230 nan 0.000 0.435 154 S N -1.430 113.738 115.700 -0.887 0.000 2.474 154 S HA -0.054 4.415 4.470 -0.002 0.000 0.235 154 S C 1.506 175.894 174.600 -0.353 0.000 0.997 154 S CA 0.745 58.312 58.200 -1.055 0.000 0.949 154 S CB -0.254 62.523 63.200 -0.705 0.000 0.766 154 S HN 0.176 nan 8.310 nan 0.000 0.517 155 V N 1.304 121.095 119.914 -0.204 0.000 3.064 155 V HA 0.378 4.497 4.120 -0.002 0.000 0.215 155 V C 2.873 178.971 176.094 0.007 0.000 1.167 155 V CA 0.770 63.047 62.300 -0.038 0.000 1.286 155 V CB -1.099 30.706 31.823 -0.030 0.000 1.103 155 V HN 0.511 nan 8.190 nan 0.000 0.510 156 A N 0.738 123.527 122.820 -0.051 0.000 1.854 156 A HA 0.021 4.340 4.320 -0.002 0.000 0.214 156 A C 0.320 177.924 177.584 0.032 0.000 1.192 156 A CA 1.744 53.775 52.037 -0.010 0.000 0.611 156 A CB -1.952 17.055 19.000 0.013 0.000 0.832 156 A HN 0.534 nan 8.150 nan 0.000 0.442 157 P HA -0.195 nan 4.420 nan 0.000 0.216 157 P C 1.409 178.935 177.300 0.376 0.000 1.153 157 P CA 1.167 64.390 63.100 0.205 0.000 0.858 157 P CB -0.156 31.609 31.700 0.107 0.000 0.789 158 F N 0.979 120.978 119.950 0.083 0.000 2.069 158 F HA -0.201 4.325 4.527 -0.002 0.000 0.298 158 F C 2.236 178.055 175.800 0.032 0.000 1.113 158 F CA 1.543 59.592 58.000 0.081 0.000 1.214 158 F CB -1.261 37.682 39.000 -0.094 0.000 0.978 158 F HN -0.126 nan 8.300 nan 0.000 0.474 159 A N -0.201 122.543 122.820 -0.126 0.000 1.978 159 A HA -0.203 4.116 4.320 -0.002 0.000 0.220 159 A C 2.012 179.472 177.584 -0.206 0.000 1.170 159 A CA 2.042 53.918 52.037 -0.269 0.000 0.636 159 A CB -0.955 17.967 19.000 -0.131 0.000 0.810 159 A HN 0.471 nan 8.150 nan 0.000 0.448 160 D N -1.768 118.591 120.400 -0.067 0.000 2.103 160 D HA -0.120 4.519 4.640 -0.002 0.000 0.199 160 D C 1.697 177.811 176.300 -0.311 0.000 0.978 160 D CA 1.444 55.424 54.000 -0.034 0.000 0.829 160 D CB -0.598 40.347 40.800 0.242 0.000 0.981 160 D HN 0.532 nan 8.370 nan 0.000 0.464 161 Y N 1.934 121.808 120.300 -0.711 0.000 2.102 161 Y HA -0.257 4.292 4.550 -0.002 0.000 0.280 161 Y C 2.169 177.770 175.900 -0.497 0.000 1.178 161 Y CA 1.483 59.001 58.100 -0.971 0.000 1.146 161 Y CB -0.665 37.609 38.460 -0.310 0.000 0.968 161 Y HN -0.062 nan 8.280 nan 0.000 0.504 162 L N -0.306 120.495 121.223 -0.704 0.000 2.127 162 L HA -0.207 4.132 4.340 -0.002 0.000 0.211 162 L C 1.508 178.059 176.870 -0.532 0.000 1.089 162 L CA 1.719 55.959 54.840 -1.000 0.000 0.757 162 L CB -0.477 40.992 42.059 -0.982 0.000 0.899 162 L HN 0.181 nan 8.230 nan 0.000 0.434 163 D N -0.305 119.889 120.400 -0.342 0.000 2.395 163 D HA 0.045 4.684 4.640 -0.002 0.000 0.226 163 D C 0.562 176.809 176.300 -0.088 0.000 1.146 163 D CA 0.043 53.946 54.000 -0.162 0.000 0.830 163 D CB 0.233 40.965 40.800 -0.115 0.000 0.958 163 D HN 0.215 nan 8.370 nan 0.000 0.501 164 S N -1.156 114.469 115.700 -0.126 0.000 2.718 164 S HA 0.318 4.787 4.470 -0.002 0.000 0.300 164 S C 1.286 175.910 174.600 0.040 0.000 1.117 164 S CA -0.794 57.417 58.200 0.018 0.000 1.002 164 S CB 1.430 64.681 63.200 0.085 0.000 1.092 164 S HN 0.073 nan 8.310 nan 0.000 0.542 165 I N 0.335 120.935 120.570 0.050 0.000 2.614 165 I HA -0.079 4.090 4.170 -0.002 0.000 0.258 165 I C 1.159 177.210 176.117 -0.110 0.000 1.189 165 I CA 1.154 62.397 61.300 -0.094 0.000 1.462 165 I CB -0.138 37.716 38.000 -0.243 0.000 1.092 165 I HN 0.776 nan 8.210 nan 0.000 0.442 166 Y N -0.938 119.389 120.300 0.046 0.000 2.314 166 Y HA -0.221 4.328 4.550 -0.002 0.000 0.293 166 Y C 2.062 178.040 175.900 0.130 0.000 1.129 166 Y CA 1.423 59.611 58.100 0.147 0.000 1.201 166 Y CB -0.540 38.131 38.460 0.352 0.000 0.999 166 Y HN 0.188 nan 8.280 nan 0.000 0.541 167 F N 0.880 120.742 119.950 -0.148 0.000 2.259 167 F HA -0.119 4.407 4.527 -0.002 0.000 0.298 167 F C 1.787 177.605 175.800 0.030 0.000 1.088 167 F CA 1.147 59.024 58.000 -0.205 0.000 1.358 167 F CB -0.594 38.106 39.000 -0.500 0.000 1.040 167 F HN 0.056 nan 8.300 nan 0.000 0.505 168 N N -0.202 118.481 118.700 -0.027 0.000 2.043 168 N HA -0.257 4.482 4.740 -0.002 0.000 0.193 168 N C 1.942 177.355 175.510 -0.162 0.000 1.037 168 N CA 1.068 54.048 53.050 -0.118 0.000 0.851 168 N CB -0.217 38.212 38.487 -0.096 0.000 1.027 168 N HN 0.057 nan 8.380 nan 0.000 0.422 169 R N 1.171 121.610 120.500 -0.101 0.000 2.091 169 R HA -0.131 4.208 4.340 -0.002 0.000 0.238 169 R C 1.890 178.268 176.300 0.130 0.000 1.136 169 R CA 1.267 57.320 56.100 -0.079 0.000 0.959 169 R CB -0.988 29.333 30.300 0.036 0.000 0.856 169 R HN 0.255 nan 8.270 nan 0.000 0.437 170 F N 0.428 120.406 119.950 0.046 0.000 2.095 170 F HA -0.151 4.375 4.527 -0.002 0.000 0.298 170 F C 1.690 177.460 175.800 -0.050 0.000 1.104 170 F CA 1.646 59.701 58.000 0.092 0.000 1.232 170 F CB -0.304 38.692 39.000 -0.006 0.000 0.987 170 F HN 0.026 nan 8.300 nan 0.000 0.475 171 L N -0.094 120.925 121.223 -0.339 0.000 2.127 171 L HA -0.262 4.077 4.340 -0.002 0.000 0.211 171 L C 2.480 179.229 176.870 -0.203 0.000 1.089 171 L CA 1.488 56.120 54.840 -0.345 0.000 0.757 171 L CB -0.839 41.051 42.059 -0.282 0.000 0.899 171 L HN 0.301 nan 8.230 nan 0.000 0.434 172 Q N -1.146 118.524 119.800 -0.217 0.000 2.119 172 Q HA -0.208 4.131 4.340 -0.002 0.000 0.201 172 Q C 2.111 178.083 176.000 -0.047 0.000 0.972 172 Q CA 1.802 57.462 55.803 -0.239 0.000 0.847 172 Q CB -0.173 28.204 28.738 -0.601 0.000 0.903 172 Q HN 0.539 nan 8.270 nan 0.000 0.433 173 W N 0.772 122.079 121.300 0.013 0.000 2.436 173 W HA -0.094 4.565 4.660 -0.001 0.000 0.284 173 W C 2.286 178.862 176.519 0.094 0.000 1.225 173 W CA 0.524 57.997 57.345 0.215 0.000 1.271 173 W CB 0.126 29.736 29.460 0.250 0.000 1.114 173 W HN 0.016 nan 8.180 nan 0.000 0.559 174 K N -0.490 119.894 120.400 -0.026 0.000 2.097 174 K HA -0.187 4.132 4.320 -0.002 0.000 0.205 174 K C 1.696 178.281 176.600 -0.024 0.000 1.050 174 K CA 1.439 57.630 56.287 -0.159 0.000 0.938 174 K CB -0.727 31.525 32.500 -0.415 0.000 0.718 174 K HN 0.241 nan 8.250 nan 0.000 0.442 175 W N 0.490 121.708 121.300 -0.136 0.000 2.388 175 W HA -0.093 4.566 4.660 -0.002 0.000 0.294 175 W C 1.257 177.708 176.519 -0.112 0.000 1.212 175 W CA 1.256 58.531 57.345 -0.116 0.000 1.271 175 W CB -0.010 29.392 29.460 -0.096 0.000 1.126 175 W HN 0.011 nan 8.180 nan 0.000 0.535 176 L N 0.236 121.648 121.223 0.314 0.000 2.046 176 L HA -0.223 4.116 4.340 -0.002 0.000 0.208 176 L C 2.547 179.241 176.870 -0.293 0.000 1.077 176 L CA 1.916 56.871 54.840 0.192 0.000 0.747 176 L CB -1.035 41.320 42.059 0.492 0.000 0.896 176 L HN 0.065 nan 8.230 nan 0.000 0.432 177 E N 0.530 120.343 120.200 -0.645 0.000 2.171 177 E HA -0.230 4.119 4.350 -0.002 0.000 0.197 177 E C 1.823 177.935 176.600 -0.814 0.000 0.997 177 E CA 1.085 56.615 56.400 -1.449 0.000 0.810 177 E CB 0.169 29.340 29.700 -0.881 0.000 0.738 177 E HN 0.389 nan 8.360 nan 0.000 0.467 178 R N 0.371 120.560 120.500 -0.520 0.000 2.388 178 R HA 0.104 4.443 4.340 -0.002 0.000 0.247 178 R C 0.063 176.098 176.300 -0.442 0.000 0.931 178 R CA -0.126 55.723 56.100 -0.418 0.000 1.082 178 R CB 0.439 30.536 30.300 -0.340 0.000 1.135 178 R HN 0.140 nan 8.270 nan 0.000 0.525 179 Q N 1.082 120.597 119.800 -0.475 0.000 2.354 179 Q HA 0.228 4.567 4.340 -0.002 0.000 0.244 179 Q C -2.183 173.648 176.000 -0.282 0.000 0.969 179 Q CA -2.177 53.366 55.803 -0.434 0.000 0.885 179 Q CB 0.252 28.752 28.738 -0.398 0.000 1.241 179 Q HN -0.057 nan 8.270 nan 0.000 0.461 180 P HA -0.049 nan 4.420 nan 0.000 0.263 180 P C -0.858 176.353 177.300 -0.148 0.000 1.175 180 P CA 0.298 63.307 63.100 -0.151 0.000 0.761 180 P CB 0.410 32.034 31.700 -0.127 0.000 0.794 181 V N 3.612 123.457 119.914 -0.115 0.000 2.398 181 V HA 0.539 4.658 4.120 -0.002 0.000 0.286 181 V C 0.664 176.646 176.094 -0.187 0.000 1.026 181 V CA -0.118 62.071 62.300 -0.186 0.000 0.868 181 V CB 1.526 33.286 31.823 -0.105 0.000 0.982 181 V HN 0.775 nan 8.190 nan 0.000 0.443 182 T N 0.959 115.345 114.554 -0.281 0.000 2.742 182 T HA 0.380 4.728 4.350 -0.002 0.000 0.282 182 T C 0.827 175.355 174.700 -0.287 0.000 1.025 182 T CA -0.633 61.355 62.100 -0.187 0.000 1.020 182 T CB 1.689 70.508 68.868 -0.083 0.000 1.317 182 T HN 0.429 nan 8.240 nan 0.000 0.538 183 K N -0.022 120.354 120.400 -0.040 0.000 2.280 183 K HA -0.062 4.257 4.320 -0.002 0.000 0.202 183 K C 0.883 177.502 176.600 0.032 0.000 1.047 183 K CA 1.078 57.419 56.287 0.089 0.000 0.942 183 K CB -0.301 32.283 32.500 0.140 0.000 0.739 183 K HN 0.438 nan 8.250 nan 0.000 0.457 184 N N 0.254 118.914 118.700 -0.067 0.000 2.398 184 N HA -0.021 4.718 4.740 -0.002 0.000 0.188 184 N C 0.655 176.042 175.510 -0.205 0.000 1.122 184 N CA 0.570 53.564 53.050 -0.094 0.000 0.866 184 N CB 0.449 38.893 38.487 -0.071 0.000 0.970 184 N HN 0.167 nan 8.380 nan 0.000 0.462 185 T N -0.507 113.807 114.554 -0.400 0.000 3.023 185 T HA 0.105 4.454 4.350 -0.002 0.000 0.266 185 T C 0.291 174.479 174.700 -0.854 0.000 1.093 185 T CA 0.839 62.486 62.100 -0.755 0.000 1.129 185 T CB 0.005 68.083 68.868 -1.317 0.000 0.899 185 T HN 0.038 nan 8.240 nan 0.000 0.491 186 F N 0.549 120.373 119.950 -0.210 0.000 2.579 186 F HA 0.573 5.099 4.527 -0.002 0.000 0.324 186 F C 0.314 176.032 175.800 -0.137 0.000 1.058 186 F CA -1.604 56.303 58.000 -0.155 0.000 0.944 186 F CB 1.322 40.226 39.000 -0.159 0.000 1.245 186 F HN -0.436 nan 8.300 nan 0.000 0.477 187 R N 1.332 121.856 120.500 0.040 0.000 2.368 187 R HA 0.398 4.737 4.340 -0.002 0.000 0.302 187 R C -0.818 175.304 176.300 -0.297 0.000 1.002 187 R CA -0.990 55.012 56.100 -0.163 0.000 0.929 187 R CB 1.161 31.291 30.300 -0.283 0.000 1.073 187 R HN 0.527 nan 8.270 nan 0.000 0.464 188 Q N 2.522 122.139 119.800 -0.305 0.000 2.230 188 Q HA 0.308 4.647 4.340 -0.002 0.000 0.253 188 Q C -0.594 175.161 176.000 -0.408 0.000 0.919 188 Q CA -0.039 55.608 55.803 -0.261 0.000 0.908 188 Q CB 1.463 30.135 28.738 -0.109 0.000 1.245 188 Q HN 0.566 nan 8.270 nan 0.000 0.437 189 Y N -0.238 120.073 120.300 0.019 0.000 3.072 189 Y HA 0.386 4.934 4.550 -0.002 0.000 0.314 189 Y C 0.664 176.544 175.900 -0.035 0.000 1.446 189 Y CA -1.463 56.633 58.100 -0.007 0.000 1.055 189 Y CB 0.663 39.133 38.460 0.017 0.000 1.365 189 Y HN 0.456 nan 8.280 nan 0.000 0.657 190 R N 0.561 121.143 120.500 0.136 0.000 2.734 190 R HA 0.293 4.632 4.340 -0.002 0.000 0.266 190 R C -0.857 175.457 176.300 0.025 0.000 1.044 190 R CA -0.528 55.578 56.100 0.010 0.000 1.128 190 R CB -0.018 30.238 30.300 -0.073 0.000 1.010 190 R HN 0.256 nan 8.270 nan 0.000 0.461 191 V N 3.669 123.583 119.914 -0.001 0.000 2.673 191 V HA -0.072 4.047 4.120 -0.002 0.000 0.303 191 V C 1.517 177.615 176.094 0.006 0.000 1.046 191 V CA 0.407 62.708 62.300 0.002 0.000 1.126 191 V CB 0.689 32.508 31.823 -0.007 0.000 0.934 191 V HN 0.719 nan 8.190 nan 0.000 0.487 192 L N 3.503 124.733 121.223 0.011 0.000 2.286 192 L HA 0.465 4.804 4.340 -0.002 0.000 0.203 192 L C 1.028 177.896 176.870 -0.004 0.000 1.068 192 L CA 0.986 55.830 54.840 0.007 0.000 0.811 192 L CB 0.109 42.179 42.059 0.020 0.000 0.989 192 L HN 0.826 nan 8.230 nan 0.000 0.467 193 G N -0.576 108.225 108.800 0.001 0.000 2.495 193 G HA2 0.342 4.301 3.960 -0.002 0.000 0.294 193 G HA3 0.342 4.301 3.960 -0.002 0.000 0.294 193 G C -1.775 173.126 174.900 0.002 0.000 1.397 193 G CA -0.605 44.494 45.100 -0.002 0.000 0.790 193 G HN -0.283 nan 8.290 nan 0.000 0.486 194 K N -0.050 120.349 120.400 -0.001 0.000 2.292 194 K HA 0.680 4.999 4.320 -0.002 0.000 0.257 194 K C -0.225 176.372 176.600 -0.005 0.000 0.940 194 K CA -0.553 55.732 56.287 -0.003 0.000 0.811 194 K CB 2.101 34.596 32.500 -0.008 0.000 1.120 194 K HN 0.825 nan 8.250 nan 0.000 0.428 195 G N -0.064 108.734 108.800 -0.003 0.000 2.495 195 G HA2 0.419 4.378 3.960 -0.002 0.000 0.318 195 G HA3 0.419 4.378 3.960 -0.002 0.000 0.318 195 G C 0.934 175.801 174.900 -0.055 0.000 1.257 195 G CA -0.584 44.510 45.100 -0.010 0.000 0.962 195 G HN 0.518 nan 8.290 nan 0.000 0.483 196 G N 0.475 109.185 108.800 -0.150 0.000 2.681 196 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.224 196 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.224 196 G C 1.064 175.697 174.900 -0.445 0.000 1.100 196 G CA 1.141 46.028 45.100 -0.357 0.000 0.743 196 G HN 0.515 nan 8.290 nan 0.000 0.612 197 F N 0.234 120.188 119.950 0.006 0.000 2.678 197 F HA 0.467 4.993 4.527 -0.002 0.000 0.305 197 F C 1.382 177.171 175.800 -0.018 0.000 1.090 197 F CA 0.140 58.137 58.000 -0.004 0.000 1.272 197 F CB 1.169 40.170 39.000 0.002 0.000 1.060 197 F HN 0.423 nan 8.300 nan 0.000 0.576 198 G N -0.087 108.780 108.800 0.111 0.000 2.323 198 G HA2 0.277 4.236 3.960 -0.002 0.000 0.291 198 G HA3 0.277 4.236 3.960 -0.002 0.000 0.291 198 G C -1.651 173.265 174.900 0.027 0.000 1.278 198 G CA -0.993 44.141 45.100 0.055 0.000 0.860 198 G HN -0.050 nan 8.290 nan 0.000 0.504 199 E N -1.421 118.785 120.200 0.009 0.000 2.312 199 E HA 0.604 4.953 4.350 -0.002 0.000 0.259 199 E C -0.330 176.274 176.600 0.007 0.000 1.122 199 E CA -0.460 55.942 56.400 0.004 0.000 0.922 199 E CB 1.941 31.638 29.700 -0.005 0.000 1.109 199 E HN 0.366 nan 8.360 nan 0.000 0.442 200 V N 1.052 120.971 119.914 0.009 0.000 2.540 200 V HA 0.490 4.609 4.120 -0.002 0.000 0.302 200 V C -0.470 175.633 176.094 0.014 0.000 1.035 200 V CA -0.750 61.558 62.300 0.014 0.000 0.873 200 V CB 0.958 32.796 31.823 0.025 0.000 0.992 200 V HN 0.977 nan 8.190 nan 0.000 0.428 201 C N 2.457 121.767 119.300 0.017 0.000 3.171 201 C HA 0.970 5.429 4.460 -0.002 0.000 0.308 201 C C 0.267 175.290 174.990 0.056 0.000 1.334 201 C CA -0.986 58.050 59.018 0.030 0.000 1.473 201 C CB 1.152 28.902 27.740 0.015 0.000 1.866 201 C HN 1.168 nan 8.230 nan 0.000 0.465 202 A N 0.547 123.424 122.820 0.095 0.000 2.401 202 A HA 0.681 5.000 4.320 -0.002 0.000 0.259 202 A C 0.474 178.158 177.584 0.166 0.000 1.103 202 A CA 0.396 52.524 52.037 0.151 0.000 0.789 202 A CB -0.524 18.588 19.000 0.187 0.000 1.035 202 A HN 2.291 nan 8.150 nan 0.000 0.491 203 C N 0.914 120.314 119.300 0.166 0.000 3.213 203 C HA 0.919 5.378 4.460 -0.002 0.000 0.319 203 C C -0.762 174.372 174.990 0.240 0.000 1.386 203 C CA -0.688 58.394 59.018 0.108 0.000 1.494 203 C CB 1.064 28.797 27.740 -0.011 0.000 1.905 203 C HN 1.041 nan 8.230 nan 0.000 0.456 204 Q N 0.645 120.581 119.800 0.226 0.000 2.309 204 Q HA 0.599 4.938 4.340 -0.002 0.000 0.273 204 Q C -1.647 174.541 176.000 0.313 0.000 1.040 204 Q CA -0.445 55.538 55.803 0.299 0.000 0.834 204 Q CB 2.346 31.261 28.738 0.294 0.000 1.345 204 Q HN 0.806 nan 8.270 nan 0.000 0.414 205 V N 5.225 125.343 119.914 0.340 0.000 2.521 205 V HA 0.097 4.216 4.120 -0.002 0.000 0.286 205 V C 1.245 177.367 176.094 0.047 0.000 1.034 205 V CA 0.272 62.658 62.300 0.142 0.000 1.045 205 V CB 0.868 32.811 31.823 0.201 0.000 0.974 205 V HN 0.855 nan 8.190 nan 0.000 0.480 206 R N 3.920 124.393 120.500 -0.046 0.000 2.073 206 R HA -0.138 4.201 4.340 -0.002 0.000 0.234 206 R C 2.283 178.599 176.300 0.027 0.000 1.134 206 R CA 1.480 57.575 56.100 -0.009 0.000 0.952 206 R CB -0.416 29.858 30.300 -0.044 0.000 0.850 206 R HN 0.822 nan 8.270 nan 0.000 0.433 207 A N 0.656 123.497 122.820 0.036 0.000 1.933 207 A HA -0.169 4.150 4.320 -0.002 0.000 0.218 207 A C 2.124 179.743 177.584 0.059 0.000 1.175 207 A CA 2.110 54.224 52.037 0.128 0.000 0.628 207 A CB -0.523 18.577 19.000 0.166 0.000 0.814 207 A HN 0.535 nan 8.150 nan 0.000 0.444 208 T N -6.300 108.255 114.554 0.001 0.000 2.959 208 T HA 0.439 4.787 4.350 -0.002 0.000 0.254 208 T C 1.465 176.099 174.700 -0.110 0.000 1.003 208 T CA 1.037 63.084 62.100 -0.088 0.000 0.950 208 T CB 0.416 69.274 68.868 -0.018 0.000 1.090 208 T HN 1.702 nan 8.240 nan 0.000 0.503 209 G N 1.712 110.490 108.800 -0.037 0.000 2.179 209 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.260 209 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.260 209 G C 0.045 174.950 174.900 0.009 0.000 0.977 209 G CA 0.358 45.447 45.100 -0.019 0.000 0.641 209 G HN 0.887 nan 8.290 nan 0.000 0.533 210 K N 1.370 121.784 120.400 0.024 0.000 2.339 210 K HA 0.561 4.880 4.320 -0.002 0.000 0.286 210 K C 1.035 177.629 176.600 -0.010 0.000 1.050 210 K CA -0.402 55.862 56.287 -0.037 0.000 0.956 210 K CB 0.194 32.657 32.500 -0.062 0.000 0.990 210 K HN 0.055 nan 8.250 nan 0.000 0.475 211 M N 4.246 123.787 119.600 -0.097 0.000 2.250 211 M HA 0.245 4.724 4.480 -0.002 0.000 0.344 211 M C -0.634 175.526 176.300 -0.234 0.000 1.150 211 M CA 0.116 55.404 55.300 -0.021 0.000 1.147 211 M CB 0.281 32.883 32.600 0.002 0.000 1.498 211 M HN 0.620 nan 8.290 nan 0.000 0.461 212 Y N -0.792 119.594 120.300 0.143 0.000 2.689 212 Y HA 0.673 5.222 4.550 -0.002 0.000 0.333 212 Y C -0.134 175.818 175.900 0.087 0.000 1.190 212 Y CA -1.260 56.913 58.100 0.121 0.000 1.063 212 Y CB 1.473 40.029 38.460 0.160 0.000 1.294 212 Y HN 0.704 nan 8.280 nan 0.000 0.466 213 A N 0.224 123.204 122.820 0.267 0.000 2.295 213 A HA 0.635 4.953 4.320 -0.002 0.000 0.318 213 A C -1.217 176.430 177.584 0.104 0.000 1.134 213 A CA -0.487 51.639 52.037 0.149 0.000 0.827 213 A CB 0.727 19.795 19.000 0.112 0.000 1.136 213 A HN 0.813 nan 8.150 nan 0.000 0.493 214 C N 2.564 121.888 119.300 0.039 0.000 2.356 214 C HA 0.644 5.103 4.460 -0.002 0.000 0.324 214 C C -0.219 174.756 174.990 -0.025 0.000 1.167 214 C CA -0.729 58.272 59.018 -0.029 0.000 1.420 214 C CB -0.458 27.224 27.740 -0.096 0.000 2.036 214 C HN 0.896 nan 8.230 nan 0.000 0.435 215 K N 5.010 125.401 120.400 -0.015 0.000 2.234 215 K HA 0.478 4.797 4.320 -0.002 0.000 0.277 215 K C -0.409 176.173 176.600 -0.030 0.000 1.038 215 K CA -0.167 56.122 56.287 0.004 0.000 0.888 215 K CB 0.477 33.004 32.500 0.045 0.000 1.091 215 K HN 0.700 nan 8.250 nan 0.000 0.467 216 K N 4.321 124.701 120.400 -0.033 0.000 2.159 216 K HA 0.402 4.721 4.320 -0.002 0.000 0.266 216 K C -0.802 175.789 176.600 -0.015 0.000 0.975 216 K CA -0.520 55.726 56.287 -0.069 0.000 0.865 216 K CB 1.276 33.729 32.500 -0.078 0.000 1.087 216 K HN 0.408 nan 8.250 nan 0.000 0.446 217 L N 2.691 123.877 121.223 -0.061 0.000 2.325 217 L HA 0.359 4.698 4.340 -0.002 0.000 0.281 217 L C -0.204 176.606 176.870 -0.100 0.000 1.004 217 L CA -1.083 53.741 54.840 -0.026 0.000 0.823 217 L CB 1.423 43.420 42.059 -0.104 0.000 1.236 217 L HN 0.445 nan 8.230 nan 0.000 0.415 218 E N 2.887 123.074 120.200 -0.022 0.000 2.290 218 E HA 0.109 4.457 4.350 -0.002 0.000 0.277 218 E C 0.409 176.966 176.600 -0.072 0.000 1.035 218 E CA -0.163 56.207 56.400 -0.049 0.000 0.873 218 E CB 1.587 31.292 29.700 0.008 0.000 1.029 218 E HN 0.470 nan 8.360 nan 0.000 0.419 219 K N 2.591 122.918 120.400 -0.122 0.000 2.103 219 K HA -0.194 4.125 4.320 -0.002 0.000 0.207 219 K C 1.574 178.177 176.600 0.004 0.000 1.048 219 K CA 1.353 57.587 56.287 -0.089 0.000 0.930 219 K CB 0.044 32.441 32.500 -0.171 0.000 0.716 219 K HN 0.353 nan 8.250 nan 0.000 0.444 220 K N 0.879 121.280 120.400 0.003 0.000 2.020 220 K HA -0.192 4.127 4.320 -0.002 0.000 0.212 220 K C 2.165 178.790 176.600 0.042 0.000 1.050 220 K CA 1.646 57.949 56.287 0.026 0.000 0.929 220 K CB -0.279 32.234 32.500 0.021 0.000 0.714 220 K HN 0.185 nan 8.250 nan 0.000 0.443 221 R N 0.410 120.949 120.500 0.065 0.000 2.153 221 R HA 0.087 4.425 4.340 -0.002 0.000 0.218 221 R C 2.398 178.781 176.300 0.138 0.000 1.072 221 R CA 0.539 56.726 56.100 0.146 0.000 0.990 221 R CB -0.196 30.250 30.300 0.243 0.000 0.889 221 R HN 0.131 nan 8.270 nan 0.000 0.452 222 I N 1.639 122.183 120.570 -0.044 0.000 2.163 222 I HA -0.245 3.924 4.170 -0.002 0.000 0.240 222 I C 2.423 178.473 176.117 -0.113 0.000 1.081 222 I CA 1.493 62.645 61.300 -0.246 0.000 1.353 222 I CB -0.745 37.100 38.000 -0.258 0.000 1.054 222 I HN 0.180 nan 8.210 nan 0.000 0.407 223 K N 1.148 121.526 120.400 -0.037 0.000 2.097 223 K HA -0.177 4.142 4.320 -0.002 0.000 0.205 223 K C 2.176 178.769 176.600 -0.012 0.000 1.050 223 K CA 1.266 57.537 56.287 -0.027 0.000 0.938 223 K CB 0.109 32.621 32.500 0.020 0.000 0.718 223 K HN 0.163 nan 8.250 nan 0.000 0.442 224 K N 0.231 120.644 120.400 0.021 0.000 2.031 224 K HA -0.061 4.258 4.320 -0.002 0.000 0.205 224 K C 1.860 178.486 176.600 0.044 0.000 1.049 224 K CA 1.146 57.453 56.287 0.033 0.000 0.939 224 K CB 0.081 32.608 32.500 0.045 0.000 0.717 224 K HN 0.131 nan 8.250 nan 0.000 0.438 225 R N 1.115 121.667 120.500 0.087 0.000 2.320 225 R HA 0.069 4.408 4.340 -0.002 0.000 0.211 225 R C -0.274 176.062 176.300 0.061 0.000 0.931 225 R CA 0.041 56.209 56.100 0.114 0.000 1.071 225 R CB 0.042 30.502 30.300 0.266 0.000 1.025 225 R HN 0.093 nan 8.270 nan 0.000 0.495 226 K N 0.708 121.102 120.400 -0.010 0.000 3.834 226 K HA -0.186 4.133 4.320 -0.002 0.000 0.276 226 K C 0.410 176.953 176.600 -0.095 0.000 0.850 226 K CA 0.519 56.757 56.287 -0.081 0.000 0.704 226 K CB -1.233 31.225 32.500 -0.070 0.000 1.644 226 K HN 0.488 nan 8.250 nan 0.000 0.440 227 G N 0.703 109.412 108.800 -0.151 0.000 3.959 227 G HA2 0.136 4.095 3.960 -0.002 0.000 0.298 227 G HA3 0.136 4.095 3.960 -0.002 0.000 0.298 227 G C 0.640 175.385 174.900 -0.258 0.000 1.211 227 G CA -0.432 44.578 45.100 -0.150 0.000 1.001 227 G HN 0.286 nan 8.290 nan 0.000 0.561 228 E N 1.097 121.078 120.200 -0.364 0.000 2.016 228 E HA 0.038 4.387 4.350 -0.002 0.000 0.190 228 E C 2.786 179.225 176.600 -0.268 0.000 0.985 228 E CA 1.301 57.292 56.400 -0.683 0.000 0.802 228 E CB -0.149 28.876 29.700 -1.125 0.000 0.762 228 E HN 0.307 nan 8.360 nan 0.000 0.448 229 A N 0.991 123.710 122.820 -0.169 0.000 1.940 229 A HA -0.210 4.109 4.320 -0.002 0.000 0.219 229 A C 2.157 179.774 177.584 0.055 0.000 1.176 229 A CA 1.615 53.641 52.037 -0.017 0.000 0.631 229 A CB -0.476 18.511 19.000 -0.021 0.000 0.814 229 A HN 0.226 nan 8.150 nan 0.000 0.446 230 M N -0.647 118.976 119.600 0.038 0.000 2.200 230 M HA -0.038 4.441 4.480 -0.002 0.000 0.265 230 M C 2.278 178.657 176.300 0.131 0.000 1.066 230 M CA 1.571 56.925 55.300 0.090 0.000 1.127 230 M CB -0.605 32.054 32.600 0.099 0.000 1.379 230 M HN 0.445 nan 8.290 nan 0.000 0.420 231 A N 0.351 123.243 122.820 0.120 0.000 1.897 231 A HA -0.154 4.165 4.320 -0.002 0.000 0.215 231 A C 1.979 179.770 177.584 0.345 0.000 1.181 231 A CA 1.178 53.337 52.037 0.204 0.000 0.620 231 A CB -0.936 18.139 19.000 0.125 0.000 0.821 231 A HN 0.508 nan 8.150 nan 0.000 0.443 232 L N 0.708 122.176 121.223 0.409 0.000 2.042 232 L HA -0.198 4.141 4.340 -0.002 0.000 0.210 232 L C 1.959 178.935 176.870 0.178 0.000 1.076 232 L CA 2.647 57.705 54.840 0.363 0.000 0.749 232 L CB -0.895 41.408 42.059 0.406 0.000 0.893 232 L HN 0.489 nan 8.230 nan 0.000 0.432 233 N N -0.238 118.556 118.700 0.157 0.000 2.120 233 N HA -0.262 4.477 4.740 -0.002 0.000 0.188 233 N C 1.935 177.509 175.510 0.106 0.000 1.024 233 N CA 1.711 54.831 53.050 0.116 0.000 0.852 233 N CB -0.197 38.360 38.487 0.116 0.000 1.003 233 N HN 0.578 nan 8.380 nan 0.000 0.424 234 E N 0.125 120.403 120.200 0.129 0.000 2.085 234 E HA -0.240 4.109 4.350 -0.002 0.000 0.194 234 E C 1.795 178.435 176.600 0.067 0.000 0.994 234 E CA 0.982 57.453 56.400 0.119 0.000 0.801 234 E CB -0.054 29.737 29.700 0.152 0.000 0.743 234 E HN 0.237 nan 8.360 nan 0.000 0.453 235 K N 0.561 120.984 120.400 0.038 0.000 2.025 235 K HA -0.189 4.130 4.320 -0.002 0.000 0.207 235 K C 2.047 178.592 176.600 -0.091 0.000 1.049 235 K CA 1.556 57.788 56.287 -0.092 0.000 0.933 235 K CB -0.063 32.235 32.500 -0.336 0.000 0.714 235 K HN 0.215 nan 8.250 nan 0.000 0.438 236 Q N 0.214 119.983 119.800 -0.051 0.000 2.167 236 Q HA -0.041 4.298 4.340 -0.002 0.000 0.202 236 Q C 2.217 178.202 176.000 -0.025 0.000 0.970 236 Q CA 1.234 57.009 55.803 -0.046 0.000 0.855 236 Q CB 0.001 28.727 28.738 -0.019 0.000 0.911 236 Q HN 0.340 nan 8.270 nan 0.000 0.438 237 I N 0.272 120.846 120.570 0.007 0.000 2.202 237 I HA -0.284 3.884 4.170 -0.002 0.000 0.242 237 I C 2.011 178.131 176.117 0.005 0.000 1.091 237 I CA 1.027 62.341 61.300 0.023 0.000 1.368 237 I CB -0.157 37.882 38.000 0.066 0.000 1.058 237 I HN 0.197 nan 8.210 nan 0.000 0.410 238 L N 0.691 121.913 121.223 -0.001 0.000 2.083 238 L HA -0.220 4.119 4.340 -0.002 0.000 0.209 238 L C 2.650 179.502 176.870 -0.030 0.000 1.083 238 L CA 1.678 56.511 54.840 -0.011 0.000 0.752 238 L CB -0.590 41.465 42.059 -0.008 0.000 0.899 238 L HN 0.402 nan 8.230 nan 0.000 0.433 239 E N -0.014 120.158 120.200 -0.047 0.000 2.158 239 E HA -0.230 4.119 4.350 -0.002 0.000 0.191 239 E C 2.102 178.675 176.600 -0.045 0.000 0.982 239 E CA 0.662 57.028 56.400 -0.057 0.000 0.823 239 E CB -0.156 29.496 29.700 -0.080 0.000 0.766 239 E HN 0.347 nan 8.360 nan 0.000 0.468 240 K N 1.055 121.432 120.400 -0.038 0.000 2.155 240 K HA 0.033 4.352 4.320 -0.002 0.000 0.203 240 K C 0.241 176.828 176.600 -0.023 0.000 1.052 240 K CA 0.336 56.603 56.287 -0.033 0.000 0.948 240 K CB 0.345 32.823 32.500 -0.037 0.000 0.728 240 K HN -0.015 nan 8.250 nan 0.000 0.448 241 V N 2.301 122.204 119.914 -0.019 0.000 2.583 241 V HA 0.049 4.168 4.120 -0.002 0.000 0.287 241 V C -0.025 176.052 176.094 -0.027 0.000 1.051 241 V CA -0.240 62.050 62.300 -0.017 0.000 1.010 241 V CB 1.298 33.112 31.823 -0.016 0.000 0.988 241 V HN 0.296 nan 8.190 nan 0.000 0.478 242 N N 2.738 121.421 118.700 -0.029 0.000 2.690 242 N HA 0.241 4.980 4.740 -0.002 0.000 0.255 242 N C -1.290 174.190 175.510 -0.049 0.000 1.195 242 N CA 0.059 53.084 53.050 -0.042 0.000 0.790 242 N CB 1.391 39.850 38.487 -0.046 0.000 1.216 242 N HN 0.646 nan 8.380 nan 0.000 0.528 243 S N 1.492 117.154 115.700 -0.063 0.000 2.538 243 S HA 0.299 4.768 4.470 -0.002 0.000 0.288 243 S C 0.991 175.481 174.600 -0.184 0.000 1.108 243 S CA -0.656 57.502 58.200 -0.071 0.000 0.971 243 S CB 1.887 65.082 63.200 -0.008 0.000 1.041 243 S HN 0.651 nan 8.310 nan 0.000 0.483 244 R N 2.473 122.754 120.500 -0.364 0.000 2.237 244 R HA 0.036 4.375 4.340 -0.002 0.000 0.219 244 R C -0.087 175.703 176.300 -0.849 0.000 1.080 244 R CA 1.614 57.307 56.100 -0.679 0.000 0.995 244 R CB -0.189 29.565 30.300 -0.911 0.000 0.875 244 R HN 0.674 nan 8.270 nan 0.000 0.462 245 F N -0.348 119.566 119.950 -0.060 0.000 2.654 245 F HA 0.308 4.834 4.527 -0.002 0.000 0.303 245 F C -0.346 175.407 175.800 -0.077 0.000 1.099 245 F CA -0.425 57.541 58.000 -0.055 0.000 1.270 245 F CB 1.074 40.041 39.000 -0.055 0.000 1.024 245 F HN -0.263 nan 8.300 nan 0.000 0.548 246 V N 0.354 120.266 119.914 -0.003 0.000 2.709 246 V HA 0.314 4.433 4.120 -0.002 0.000 0.308 246 V C -0.020 176.050 176.094 -0.040 0.000 1.062 246 V CA -1.448 60.830 62.300 -0.037 0.000 0.901 246 V CB 2.389 34.174 31.823 -0.063 0.000 1.003 246 V HN -0.227 nan 8.190 nan 0.000 0.425 247 V N 4.235 124.136 119.914 -0.023 0.000 2.584 247 V HA 0.074 4.193 4.120 -0.002 0.000 0.303 247 V C 0.846 176.941 176.094 0.002 0.000 1.035 247 V CA 0.430 62.731 62.300 0.002 0.000 1.172 247 V CB 1.023 32.860 31.823 0.024 0.000 0.896 247 V HN 1.080 nan 8.190 nan 0.000 0.486 248 S N 5.887 121.596 115.700 0.014 0.000 2.554 248 S HA 0.626 5.095 4.470 -0.002 0.000 0.278 248 S C -0.678 173.943 174.600 0.035 0.000 1.242 248 S CA -0.838 57.370 58.200 0.013 0.000 1.051 248 S CB 1.548 64.753 63.200 0.007 0.000 0.986 248 S HN 0.583 nan 8.310 nan 0.000 0.502 249 L N 2.999 124.224 121.223 0.002 0.000 2.278 249 L HA 0.631 4.969 4.340 -0.002 0.000 0.287 249 L C 0.855 177.692 176.870 -0.054 0.000 1.072 249 L CA 0.038 54.870 54.840 -0.013 0.000 0.819 249 L CB 0.511 42.549 42.059 -0.036 0.000 1.176 249 L HN 0.940 nan 8.230 nan 0.000 0.435 250 A N 4.705 127.466 122.820 -0.098 0.000 1.943 250 A HA 0.204 4.523 4.320 -0.002 0.000 0.213 250 A C -0.054 177.254 177.584 -0.459 0.000 1.181 250 A CA 0.839 52.699 52.037 -0.294 0.000 0.653 250 A CB -0.105 18.602 19.000 -0.487 0.000 0.833 250 A HN 0.655 nan 8.150 nan 0.000 0.451 251 Y N -2.526 117.756 120.300 -0.031 0.000 2.571 251 Y HA 0.601 5.150 4.550 -0.002 0.000 0.341 251 Y C -0.251 175.683 175.900 0.056 0.000 1.076 251 Y CA -0.609 57.526 58.100 0.058 0.000 1.029 251 Y CB 1.948 40.528 38.460 0.200 0.000 1.308 251 Y HN 0.140 nan 8.280 nan 0.000 0.461 252 A N 2.582 125.546 122.820 0.240 0.000 2.385 252 A HA 0.770 5.089 4.320 -0.002 0.000 0.290 252 A C -1.831 175.913 177.584 0.268 0.000 1.094 252 A CA -0.629 51.481 52.037 0.122 0.000 0.729 252 A CB 0.304 19.165 19.000 -0.230 0.000 1.194 252 A HN 0.777 nan 8.150 nan 0.000 0.442 253 Y N 0.138 120.531 120.300 0.155 0.000 2.644 253 Y HA 0.789 5.338 4.550 -0.002 0.000 0.338 253 Y C -0.508 175.439 175.900 0.079 0.000 1.119 253 Y CA -1.076 57.093 58.100 0.116 0.000 1.060 253 Y CB 1.097 39.612 38.460 0.093 0.000 1.294 253 Y HN 0.689 nan 8.280 nan 0.000 0.472 254 E N 0.700 120.971 120.200 0.118 0.000 2.195 254 E HA 0.546 4.895 4.350 -0.002 0.000 0.271 254 E C -0.765 175.846 176.600 0.018 0.000 0.923 254 E CA -0.869 55.474 56.400 -0.094 0.000 0.790 254 E CB 2.277 31.876 29.700 -0.168 0.000 1.155 254 E HN 0.831 nan 8.360 nan 0.000 0.402 255 T N 0.091 114.584 114.554 -0.102 0.000 2.867 255 T HA 0.260 4.609 4.350 -0.002 0.000 0.286 255 T C 0.936 175.581 174.700 -0.091 0.000 1.022 255 T CA -0.677 61.401 62.100 -0.036 0.000 0.933 255 T CB 1.005 69.842 68.868 -0.052 0.000 1.280 255 T HN 0.516 nan 8.240 nan 0.000 0.566 256 K N 0.238 120.601 120.400 -0.062 0.000 2.155 256 K HA -0.034 4.285 4.320 -0.002 0.000 0.203 256 K C 1.370 177.908 176.600 -0.104 0.000 1.052 256 K CA 1.611 57.856 56.287 -0.070 0.000 0.948 256 K CB -0.206 32.274 32.500 -0.033 0.000 0.728 256 K HN 0.685 nan 8.250 nan 0.000 0.448 257 D N -0.387 119.951 120.400 -0.103 0.000 2.354 257 D HA 0.112 4.751 4.640 -0.002 0.000 0.209 257 D C 0.195 176.391 176.300 -0.172 0.000 1.015 257 D CA 0.024 53.956 54.000 -0.112 0.000 0.867 257 D CB 0.506 41.264 40.800 -0.071 0.000 0.933 257 D HN 0.116 nan 8.370 nan 0.000 0.520 258 A N -0.088 122.590 122.820 -0.236 0.000 2.599 258 A HA 0.667 4.986 4.320 -0.002 0.000 0.290 258 A C -1.816 175.521 177.584 -0.411 0.000 1.101 258 A CA -0.880 50.985 52.037 -0.286 0.000 0.674 258 A CB 0.886 19.762 19.000 -0.207 0.000 1.277 258 A HN 0.080 nan 8.150 nan 0.000 0.419 259 L N 0.161 121.101 121.223 -0.471 0.000 2.322 259 L HA 0.580 4.919 4.340 -0.002 0.000 0.281 259 L C -0.854 175.789 176.870 -0.380 0.000 1.014 259 L CA -0.617 53.862 54.840 -0.602 0.000 0.815 259 L CB 1.611 42.944 42.059 -1.210 0.000 1.247 259 L HN 0.709 nan 8.230 nan 0.000 0.421 260 C N 3.706 122.799 119.300 -0.345 0.000 2.493 260 C HA 0.656 5.115 4.460 -0.002 0.000 0.326 260 C C -0.031 174.910 174.990 -0.082 0.000 1.200 260 C CA -0.808 57.999 59.018 -0.353 0.000 1.739 260 C CB 1.497 28.682 27.740 -0.924 0.000 2.300 260 C HN 0.596 nan 8.230 nan 0.000 0.500 261 L N 2.826 124.033 121.223 -0.027 0.000 2.342 261 L HA 0.527 4.866 4.340 -0.002 0.000 0.276 261 L C -0.576 176.295 176.870 0.001 0.000 0.997 261 L CA -0.371 54.486 54.840 0.027 0.000 0.838 261 L CB 1.197 43.296 42.059 0.068 0.000 1.224 261 L HN 0.410 nan 8.230 nan 0.000 0.416 262 V N 5.184 125.114 119.914 0.027 0.000 2.432 262 V HA 0.474 4.593 4.120 -0.002 0.000 0.275 262 V C 0.143 176.249 176.094 0.019 0.000 1.043 262 V CA -0.234 62.062 62.300 -0.007 0.000 0.925 262 V CB 1.485 33.293 31.823 -0.026 0.000 0.985 262 V HN 0.519 nan 8.190 nan 0.000 0.466 263 L N 2.585 123.875 121.223 0.110 0.000 2.376 263 L HA 0.517 4.856 4.340 -0.002 0.000 0.258 263 L C 0.318 177.378 176.870 0.316 0.000 1.013 263 L CA -0.811 54.128 54.840 0.164 0.000 0.822 263 L CB 2.259 44.382 42.059 0.108 0.000 1.388 263 L HN 0.479 nan 8.230 nan 0.000 0.413 264 T N 2.390 117.093 114.554 0.249 0.000 2.819 264 T HA -0.003 4.346 4.350 -0.002 0.000 0.282 264 T C -0.138 174.645 174.700 0.139 0.000 1.013 264 T CA 0.088 62.298 62.100 0.184 0.000 1.159 264 T CB -0.034 68.884 68.868 0.082 0.000 1.007 264 T HN 0.280 nan 8.240 nan 0.000 0.514 265 L N 5.659 126.939 121.223 0.095 0.000 2.385 265 L HA 0.279 4.618 4.340 -0.002 0.000 0.281 265 L C -0.198 176.705 176.870 0.054 0.000 1.106 265 L CA 0.272 55.156 54.840 0.074 0.000 0.856 265 L CB 0.022 42.107 42.059 0.045 0.000 1.186 265 L HN 0.530 nan 8.230 nan 0.000 0.453 266 M N 5.101 124.737 119.600 0.060 0.000 2.055 266 M HA 0.281 4.760 4.480 -0.002 0.000 0.346 266 M C 0.264 176.594 176.300 0.050 0.000 1.074 266 M CA 0.056 55.391 55.300 0.059 0.000 1.009 266 M CB 0.684 33.321 32.600 0.062 0.000 1.423 266 M HN 0.546 nan 8.290 nan 0.000 0.410 267 N N 1.326 120.054 118.700 0.047 0.000 2.184 267 N HA 0.189 4.928 4.740 -0.002 0.000 0.206 267 N C 1.244 176.770 175.510 0.026 0.000 1.151 267 N CA 0.202 53.268 53.050 0.027 0.000 0.878 267 N CB 0.747 39.245 38.487 0.019 0.000 1.014 267 N HN 0.818 nan 8.380 nan 0.000 0.512 268 G N -0.734 108.105 108.800 0.066 0.000 3.189 268 G HA2 0.430 4.389 3.960 -0.002 0.000 0.225 268 G HA3 0.430 4.389 3.960 -0.002 0.000 0.225 268 G C 0.597 175.627 174.900 0.215 0.000 1.159 268 G CA 0.225 45.402 45.100 0.128 0.000 0.763 268 G HN 0.437 nan 8.290 nan 0.000 0.549 269 G N 0.474 109.317 108.800 0.072 0.000 2.746 269 G HA2 0.115 4.074 3.960 -0.002 0.000 0.685 269 G HA3 0.115 4.074 3.960 -0.002 0.000 0.685 269 G C -0.398 174.597 174.900 0.158 0.000 1.350 269 G CA -0.144 44.947 45.100 -0.016 0.000 0.837 269 G HN 0.730 nan 8.290 nan 0.000 0.564 270 D N -1.092 119.397 120.400 0.148 0.000 2.529 270 D HA 0.584 5.223 4.640 -0.002 0.000 0.273 270 D C 1.795 178.295 176.300 0.332 0.000 1.197 270 D CA -0.701 53.422 54.000 0.205 0.000 1.070 270 D CB 0.472 41.357 40.800 0.142 0.000 1.134 270 D HN 0.393 nan 8.370 nan 0.000 0.590 271 L N -0.871 120.509 121.223 0.262 0.000 2.270 271 L HA 0.008 4.347 4.340 -0.002 0.000 0.210 271 L C 2.423 179.459 176.870 0.276 0.000 1.104 271 L CA 0.554 55.579 54.840 0.309 0.000 0.804 271 L CB -0.365 41.824 42.059 0.216 0.000 0.937 271 L HN 0.511 nan 8.230 nan 0.000 0.450 272 K N 0.590 121.141 120.400 0.253 0.000 1.991 272 K HA -0.271 4.048 4.320 -0.002 0.000 0.212 272 K C 2.230 179.045 176.600 0.360 0.000 1.049 272 K CA 1.914 58.391 56.287 0.315 0.000 0.932 272 K CB -0.312 32.359 32.500 0.285 0.000 0.717 272 K HN 0.070 nan 8.250 nan 0.000 0.441 273 F N 1.906 121.954 119.950 0.164 0.000 2.063 273 F HA -0.325 4.201 4.527 -0.002 0.000 0.298 273 F C 2.337 178.230 175.800 0.155 0.000 1.109 273 F CA 2.036 60.087 58.000 0.086 0.000 1.212 273 F CB -0.412 38.525 39.000 -0.104 0.000 0.973 273 F HN 0.255 nan 8.300 nan 0.000 0.480 274 H N -0.077 119.145 119.070 0.253 0.000 2.395 274 H HA -0.004 4.551 4.556 -0.002 0.000 0.299 274 H C 2.486 177.967 175.328 0.255 0.000 1.070 274 H CA 1.850 58.081 56.048 0.304 0.000 1.356 274 H CB -0.411 29.602 29.762 0.419 0.000 1.401 274 H HN 0.357 nan 8.280 nan 0.000 0.524 275 I N -0.188 120.436 120.570 0.089 0.000 2.286 275 I HA -0.280 3.889 4.170 -0.002 0.000 0.248 275 I C 1.278 177.066 176.117 -0.548 0.000 1.115 275 I CA 1.414 62.385 61.300 -0.548 0.000 1.392 275 I CB -0.195 37.171 38.000 -1.055 0.000 1.065 275 I HN 0.161 nan 8.210 nan 0.000 0.418 276 Y N -0.581 119.680 120.300 -0.064 0.000 2.485 276 Y HA 0.072 4.621 4.550 -0.002 0.000 0.260 276 Y C 1.854 177.679 175.900 -0.125 0.000 1.173 276 Y CA -0.288 57.758 58.100 -0.091 0.000 1.252 276 Y CB -0.032 38.405 38.460 -0.038 0.000 1.123 276 Y HN 0.284 nan 8.280 nan 0.000 0.524 277 H N -1.623 117.334 119.070 -0.187 0.000 2.519 277 H HA 0.213 4.768 4.556 -0.002 0.000 0.289 277 H C 0.443 175.697 175.328 -0.123 0.000 1.040 277 H CA -0.165 55.731 56.048 -0.253 0.000 1.165 277 H CB -0.063 29.308 29.762 -0.650 0.000 1.462 277 H HN 0.093 nan 8.280 nan 0.000 0.555 282 G N -0.080 108.508 108.800 -0.353 0.000 2.340 282 G HA2 0.544 4.503 3.960 -0.002 0.000 0.527 282 G HA3 0.544 4.503 3.960 -0.002 0.000 0.527 282 G C -1.553 173.235 174.900 -0.185 0.000 1.381 282 G CA -0.753 44.092 45.100 -0.425 0.000 1.001 282 G HN 1.405 nan 8.290 nan 0.000 0.626 283 F N 0.254 120.087 119.950 -0.196 0.000 2.532 283 F HA 0.667 5.193 4.527 -0.002 0.000 0.321 283 F C -1.798 173.889 175.800 -0.189 0.000 1.089 283 F CA -2.749 55.137 58.000 -0.189 0.000 0.926 283 F CB 1.338 40.244 39.000 -0.157 0.000 1.168 283 F HN 0.226 nan 8.300 nan 0.000 0.459 284 P HA 0.002 nan 4.420 nan 0.000 0.266 284 P C 0.929 178.200 177.300 -0.049 0.000 1.193 284 P CA 0.240 63.310 63.100 -0.051 0.000 0.770 284 P CB 0.810 32.463 31.700 -0.079 0.000 0.836 285 E N 3.040 123.198 120.200 -0.070 0.000 2.045 285 E HA -0.339 4.010 4.350 -0.002 0.000 0.212 285 E C 1.910 178.488 176.600 -0.036 0.000 1.039 285 E CA 2.232 58.596 56.400 -0.059 0.000 0.860 285 E CB -0.676 28.988 29.700 -0.060 0.000 0.776 285 E HN 0.470 nan 8.360 nan 0.000 0.467 286 A N 0.914 123.708 122.820 -0.043 0.000 1.929 286 A HA -0.369 3.950 4.320 -0.002 0.000 0.221 286 A C 2.247 179.788 177.584 -0.071 0.000 1.211 286 A CA 2.462 54.477 52.037 -0.036 0.000 0.657 286 A CB -0.920 18.044 19.000 -0.059 0.000 0.827 286 A HN 0.392 nan 8.150 nan 0.000 0.462 287 R N -0.872 119.525 120.500 -0.173 0.000 2.062 287 R HA -0.013 4.326 4.340 -0.002 0.000 0.231 287 R C 2.444 178.518 176.300 -0.376 0.000 1.136 287 R CA 1.454 57.317 56.100 -0.396 0.000 0.948 287 R CB -0.483 29.510 30.300 -0.511 0.000 0.845 287 R HN 0.453 nan 8.270 nan 0.000 0.430 288 A N 0.343 123.128 122.820 -0.058 0.000 1.908 288 A HA -0.143 4.176 4.320 -0.002 0.000 0.218 288 A C 2.280 179.962 177.584 0.164 0.000 1.181 288 A CA 1.790 53.928 52.037 0.167 0.000 0.627 288 A CB -0.705 18.393 19.000 0.162 0.000 0.818 288 A HN 0.253 nan 8.150 nan 0.000 0.445 289 V N -1.439 118.552 119.914 0.128 0.000 2.295 289 V HA -0.257 3.862 4.120 -0.002 0.000 0.246 289 V C 2.256 178.517 176.094 0.279 0.000 1.049 289 V CA 2.190 64.637 62.300 0.244 0.000 1.024 289 V CB -0.897 31.043 31.823 0.195 0.000 0.648 289 V HN 0.639 nan 8.190 nan 0.000 0.447 290 F N -0.235 119.708 119.950 -0.010 0.000 2.126 290 F HA -0.256 4.270 4.527 -0.002 0.000 0.299 290 F C 2.281 178.132 175.800 0.084 0.000 1.096 290 F CA 1.903 59.875 58.000 -0.048 0.000 1.255 290 F CB -0.254 38.635 39.000 -0.185 0.000 0.997 290 F HN 0.177 nan 8.300 nan 0.000 0.479 291 Y N 0.084 120.562 120.300 0.295 0.000 2.220 291 Y HA -0.016 4.533 4.550 -0.002 0.000 0.291 291 Y C 2.557 178.533 175.900 0.126 0.000 1.129 291 Y CA 0.418 58.648 58.100 0.217 0.000 1.161 291 Y CB -1.680 36.930 38.460 0.249 0.000 0.997 291 Y HN 0.136 nan 8.280 nan 0.000 0.522 292 A N 0.227 123.247 122.820 0.334 0.000 1.908 292 A HA -0.128 4.191 4.320 -0.002 0.000 0.218 292 A C 2.531 180.202 177.584 0.144 0.000 1.181 292 A CA 2.030 54.241 52.037 0.291 0.000 0.627 292 A CB -1.152 18.092 19.000 0.406 0.000 0.818 292 A HN 0.374 nan 8.150 nan 0.000 0.445 293 A N -0.271 122.538 122.820 -0.017 0.000 1.877 293 A HA -0.175 4.144 4.320 -0.002 0.000 0.216 293 A C 1.951 179.352 177.584 -0.304 0.000 1.186 293 A CA 1.616 53.465 52.037 -0.314 0.000 0.620 293 A CB -0.534 18.103 19.000 -0.606 0.000 0.822 293 A HN 0.630 nan 8.150 nan 0.000 0.443 294 E N -0.445 119.556 120.200 -0.332 0.000 2.077 294 E HA -0.154 4.194 4.350 -0.002 0.000 0.193 294 E C 1.889 178.245 176.600 -0.407 0.000 0.989 294 E CA 1.285 57.383 56.400 -0.503 0.000 0.800 294 E CB -0.300 29.324 29.700 -0.127 0.000 0.746 294 E HN 0.720 nan 8.360 nan 0.000 0.452 295 I N 0.771 121.273 120.570 -0.114 0.000 2.315 295 I HA -0.284 3.885 4.170 -0.002 0.000 0.248 295 I C 2.792 178.844 176.117 -0.107 0.000 1.117 295 I CA 0.464 61.729 61.300 -0.058 0.000 1.404 295 I CB -0.355 37.674 38.000 0.048 0.000 1.071 295 I HN 0.256 nan 8.210 nan 0.000 0.419 296 C N 0.796 120.069 119.300 -0.045 0.000 2.398 296 C HA -0.251 4.208 4.460 -0.002 0.000 0.276 296 C C 3.212 178.160 174.990 -0.069 0.000 1.222 296 C CA 1.307 60.359 59.018 0.057 0.000 1.746 296 C CB -1.061 26.747 27.740 0.113 0.000 2.039 296 C HN 0.680 nan 8.230 nan 0.000 0.470 297 C N 0.777 119.921 119.300 -0.261 0.000 2.429 297 C HA 0.029 4.487 4.460 -0.002 0.000 0.277 297 C C 2.949 177.833 174.990 -0.177 0.000 1.262 297 C CA 1.277 60.107 59.018 -0.314 0.000 1.733 297 C CB -1.950 25.302 27.740 -0.813 0.000 2.010 297 C HN 0.817 nan 8.230 nan 0.000 0.483 298 G N 0.495 109.181 108.800 -0.189 0.000 2.446 298 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.217 298 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.217 298 G C 1.558 176.347 174.900 -0.185 0.000 1.168 298 G CA 0.745 45.822 45.100 -0.038 0.000 0.771 298 G HN 0.545 nan 8.290 nan 0.000 0.551 299 L N 0.035 121.074 121.223 -0.307 0.000 2.093 299 L HA -0.024 4.315 4.340 -0.002 0.000 0.208 299 L C 2.749 179.272 176.870 -0.578 0.000 1.085 299 L CA 1.411 55.888 54.840 -0.606 0.000 0.755 299 L CB -0.366 41.154 42.059 -0.898 0.000 0.904 299 L HN 0.390 nan 8.230 nan 0.000 0.435 300 E N 0.458 120.532 120.200 -0.209 0.000 2.051 300 E HA -0.259 4.090 4.350 -0.002 0.000 0.192 300 E C 1.650 178.206 176.600 -0.073 0.000 0.991 300 E CA 1.653 58.021 56.400 -0.052 0.000 0.799 300 E CB 0.121 29.832 29.700 0.018 0.000 0.748 300 E HN 0.379 nan 8.360 nan 0.000 0.449 301 D N 0.404 120.770 120.400 -0.057 0.000 2.149 301 D HA -0.171 4.468 4.640 -0.002 0.000 0.198 301 D C 2.071 178.343 176.300 -0.046 0.000 0.990 301 D CA 0.884 54.872 54.000 -0.019 0.000 0.839 301 D CB -0.169 40.649 40.800 0.031 0.000 0.948 301 D HN 0.268 nan 8.370 nan 0.000 0.460 302 L N -0.254 120.896 121.223 -0.122 0.000 2.044 302 L HA -0.122 4.217 4.340 -0.002 0.000 0.205 302 L C 2.317 179.193 176.870 0.010 0.000 1.075 302 L CA 1.127 55.920 54.840 -0.079 0.000 0.747 302 L CB -0.397 41.570 42.059 -0.154 0.000 0.903 302 L HN 0.179 nan 8.230 nan 0.000 0.435 303 H N -1.082 117.896 119.070 -0.154 0.000 2.421 303 H HA -0.167 4.388 4.556 -0.002 0.000 0.298 303 H C 2.356 177.532 175.328 -0.252 0.000 1.087 303 H CA 0.864 56.681 56.048 -0.385 0.000 1.330 303 H CB 0.097 29.487 29.762 -0.619 0.000 1.388 303 H HN 0.205 nan 8.280 nan 0.000 0.526 304 R N 1.312 121.810 120.500 -0.003 0.000 2.103 304 R HA -0.141 4.198 4.340 -0.002 0.000 0.242 304 R C 1.279 177.617 176.300 0.063 0.000 1.142 304 R CA 1.554 57.667 56.100 0.022 0.000 0.960 304 R CB 0.101 30.414 30.300 0.021 0.000 0.858 304 R HN 0.350 nan 8.270 nan 0.000 0.439 305 E N 0.729 120.975 120.200 0.078 0.000 2.494 305 E HA -0.027 4.322 4.350 -0.002 0.000 0.193 305 E C -0.195 176.539 176.600 0.224 0.000 1.074 305 E CA 0.066 56.535 56.400 0.114 0.000 0.867 305 E CB 0.165 29.911 29.700 0.077 0.000 0.924 305 E HN 0.292 nan 8.360 nan 0.000 0.502 306 R N 0.056 120.713 120.500 0.262 0.000 3.423 306 R HA -0.169 4.170 4.340 -0.002 0.000 0.271 306 R C -0.395 176.213 176.300 0.513 0.000 1.093 306 R CA 0.459 56.824 56.100 0.440 0.000 0.730 306 R CB -2.174 28.377 30.300 0.418 0.000 1.190 306 R HN 0.178 nan 8.270 nan 0.000 0.437 307 I N 0.202 121.037 120.570 0.442 0.000 2.406 307 I HA 0.284 4.453 4.170 -0.002 0.000 0.290 307 I C 0.083 176.504 176.117 0.507 0.000 0.999 307 I CA -0.849 60.693 61.300 0.402 0.000 1.124 307 I CB 2.164 40.320 38.000 0.260 0.000 1.289 307 I HN -0.143 nan 8.210 nan 0.000 0.441 308 V N 7.400 127.593 119.914 0.466 0.000 2.427 308 V HA 0.176 4.295 4.120 -0.002 0.000 0.286 308 V C 0.163 176.473 176.094 0.358 0.000 1.034 308 V CA 0.015 62.592 62.300 0.461 0.000 0.893 308 V CB 1.517 33.548 31.823 0.347 0.000 0.982 308 V HN 0.710 nan 8.190 nan 0.000 0.452 309 Y N 6.521 126.921 120.300 0.168 0.000 2.153 309 Y HA 0.088 4.637 4.550 -0.002 0.000 0.289 309 Y C 1.939 177.882 175.900 0.071 0.000 1.119 309 Y CA 1.657 59.809 58.100 0.086 0.000 1.116 309 Y CB -0.081 38.390 38.460 0.019 0.000 1.004 309 Y HN 0.803 nan 8.280 nan 0.000 0.501 310 R N -0.565 119.873 120.500 -0.103 0.000 3.840 310 R HA -0.226 4.112 4.340 -0.002 0.000 0.464 310 R C -0.349 175.720 176.300 -0.384 0.000 0.986 310 R CA 1.164 57.141 56.100 -0.204 0.000 1.305 310 R CB -2.173 28.075 30.300 -0.088 0.000 1.950 310 R HN 0.418 nan 8.270 nan 0.000 0.526 311 D N 0.346 120.207 120.400 -0.899 0.000 2.837 311 D HA 0.134 4.773 4.640 -0.002 0.000 0.340 311 D C -0.873 174.973 176.300 -0.757 0.000 1.451 311 D CA -0.445 53.138 54.000 -0.695 0.000 0.798 311 D CB 0.410 40.914 40.800 -0.493 0.000 1.169 311 D HN 0.030 nan 8.370 nan 0.000 0.449 312 L N 2.424 123.306 121.223 -0.567 0.000 2.500 312 L HA 0.289 4.628 4.340 -0.002 0.000 0.272 312 L C -0.087 176.677 176.870 -0.177 0.000 1.149 312 L CA 0.762 55.566 54.840 -0.059 0.000 0.897 312 L CB -0.512 41.624 42.059 0.127 0.000 1.178 312 L HN 0.218 nan 8.230 nan 0.000 0.473 313 K N 4.627 124.903 120.400 -0.207 0.000 2.579 313 K HA 0.518 4.837 4.320 -0.002 0.000 0.284 313 K C -2.777 173.710 176.600 -0.189 0.000 0.990 313 K CA -1.326 54.650 56.287 -0.520 0.000 0.880 313 K CB 1.212 33.149 32.500 -0.938 0.000 1.488 313 K HN 0.084 nan 8.250 nan 0.000 0.425 314 P HA -0.209 nan 4.420 nan 0.000 0.220 314 P C 0.365 177.713 177.300 0.080 0.000 1.148 314 P CA 1.430 64.559 63.100 0.048 0.000 0.803 314 P CB 0.144 31.914 31.700 0.115 0.000 0.782 315 E N -0.127 120.103 120.200 0.050 0.000 2.204 315 E HA -0.120 4.229 4.350 -0.002 0.000 0.194 315 E C 1.080 177.726 176.600 0.077 0.000 0.989 315 E CA 0.730 57.177 56.400 0.079 0.000 0.824 315 E CB -0.655 29.080 29.700 0.059 0.000 0.756 315 E HN 0.288 nan 8.360 nan 0.000 0.477 316 N N 0.199 118.940 118.700 0.069 0.000 2.270 316 N HA 0.094 4.833 4.740 -0.002 0.000 0.198 316 N C -0.719 174.862 175.510 0.118 0.000 1.117 316 N CA 0.164 53.282 53.050 0.113 0.000 0.845 316 N CB 0.517 39.104 38.487 0.167 0.000 0.980 316 N HN 0.025 nan 8.380 nan 0.000 0.486 317 I N 1.480 122.108 120.570 0.097 0.000 2.328 317 I HA 0.271 4.440 4.170 -0.002 0.000 0.287 317 I C -0.166 175.998 176.117 0.077 0.000 1.012 317 I CA -0.842 60.505 61.300 0.078 0.000 1.195 317 I CB 0.655 38.698 38.000 0.072 0.000 1.350 317 I HN -0.132 nan 8.210 nan 0.000 0.464 318 L N 6.042 127.307 121.223 0.070 0.000 2.343 318 L HA 0.548 4.887 4.340 -0.002 0.000 0.275 318 L C -0.241 176.673 176.870 0.074 0.000 1.056 318 L CA -0.688 54.199 54.840 0.080 0.000 0.804 318 L CB 1.145 43.246 42.059 0.071 0.000 1.203 318 L HN 0.273 nan 8.230 nan 0.000 0.440 319 L N 1.052 122.333 121.223 0.096 0.000 2.344 319 L HA 0.441 4.780 4.340 -0.002 0.000 0.272 319 L C -0.432 176.499 176.870 0.102 0.000 1.035 319 L CA -0.779 54.115 54.840 0.089 0.000 0.807 319 L CB 1.662 43.779 42.059 0.097 0.000 1.237 319 L HN 0.644 nan 8.230 nan 0.000 0.442 320 D N -0.652 119.819 120.400 0.119 0.000 2.549 320 D HA 0.103 4.742 4.640 -0.002 0.000 0.270 320 D C 0.158 176.536 176.300 0.130 0.000 1.181 320 D CA -0.486 53.590 54.000 0.127 0.000 1.070 320 D CB 0.733 41.619 40.800 0.144 0.000 1.154 320 D HN 0.366 nan 8.370 nan 0.000 0.602 321 D N -1.629 118.861 120.400 0.150 0.000 2.310 321 D HA -0.090 4.549 4.640 -0.002 0.000 0.212 321 D C 1.149 177.414 176.300 -0.057 0.000 0.965 321 D CA 1.056 55.072 54.000 0.028 0.000 0.879 321 D CB -0.164 40.618 40.800 -0.030 0.000 0.921 321 D HN 0.484 nan 8.370 nan 0.000 0.510 322 H N -1.311 117.760 119.070 0.003 0.000 2.575 322 H HA 0.304 4.859 4.556 -0.002 0.000 0.267 322 H C 1.265 176.529 175.328 -0.106 0.000 0.966 322 H CA 0.465 56.500 56.048 -0.021 0.000 1.165 322 H CB 1.057 30.879 29.762 0.100 0.000 1.433 322 H HN 0.167 nan 8.280 nan 0.000 0.544 323 G N 1.514 110.348 108.800 0.057 0.000 2.132 323 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.234 323 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.234 323 G C -0.159 174.773 174.900 0.052 0.000 0.989 323 G CA -0.293 44.806 45.100 -0.002 0.000 0.676 323 G HN 0.463 nan 8.290 nan 0.000 0.522 324 H N -0.299 118.889 119.070 0.197 0.000 2.505 324 H HA 0.575 5.130 4.556 -0.002 0.000 0.351 324 H C 0.867 176.297 175.328 0.170 0.000 1.151 324 H CA 0.601 56.806 56.048 0.262 0.000 1.339 324 H CB 1.609 31.489 29.762 0.197 0.000 1.483 324 H HN 0.512 nan 8.280 nan 0.000 0.558 325 I N -0.730 120.031 120.570 0.319 0.000 2.822 325 I HA 0.554 4.723 4.170 -0.002 0.000 0.312 325 I C -0.260 175.973 176.117 0.193 0.000 1.011 325 I CA -0.768 60.634 61.300 0.170 0.000 1.105 325 I CB 1.426 39.470 38.000 0.073 0.000 1.291 325 I HN 0.413 nan 8.210 nan 0.000 0.474 326 R N 3.232 123.800 120.500 0.113 0.000 2.698 326 R HA 0.607 4.946 4.340 -0.002 0.000 0.275 326 R C -1.264 175.058 176.300 0.037 0.000 1.001 326 R CA -0.953 55.199 56.100 0.086 0.000 0.896 326 R CB 2.126 32.450 30.300 0.041 0.000 1.218 326 R HN 0.617 nan 8.270 nan 0.000 0.462 327 I N 1.370 121.930 120.570 -0.017 0.000 2.556 327 I HA 0.058 4.227 4.170 -0.002 0.000 0.284 327 I C 0.543 176.603 176.117 -0.095 0.000 1.114 327 I CA 0.624 61.850 61.300 -0.122 0.000 1.418 327 I CB 1.210 39.011 38.000 -0.332 0.000 1.394 327 I HN 0.431 nan 8.210 nan 0.000 0.552 328 S N 4.097 119.782 115.700 -0.024 0.000 2.634 328 S HA 0.355 4.824 4.470 -0.002 0.000 0.296 328 S C -0.848 173.828 174.600 0.127 0.000 1.104 328 S CA -0.460 57.767 58.200 0.045 0.000 0.920 328 S CB 1.270 64.512 63.200 0.071 0.000 1.111 328 S HN 0.772 nan 8.310 nan 0.000 0.493 329 D N 0.870 121.346 120.400 0.128 0.000 3.908 329 D HA -0.133 4.506 4.640 -0.002 0.000 0.237 329 D C -0.540 175.922 176.300 0.269 0.000 1.091 329 D CA 0.397 54.499 54.000 0.171 0.000 1.147 329 D CB -0.992 39.900 40.800 0.154 0.000 0.857 329 D HN 0.379 nan 8.370 nan 0.000 0.410 330 L N 2.490 123.842 121.223 0.215 0.000 2.791 330 L HA 0.389 4.727 4.340 -0.002 0.000 0.239 330 L C 2.434 179.433 176.870 0.215 0.000 1.203 330 L CA 0.613 55.611 54.840 0.264 0.000 1.002 330 L CB 0.369 42.521 42.059 0.155 0.000 1.295 330 L HN 0.515 nan 8.230 nan 0.000 0.504 331 G N -0.186 108.725 108.800 0.185 0.000 2.450 331 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.220 331 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.220 331 G C 1.346 176.330 174.900 0.139 0.000 1.130 331 G CA 0.649 45.846 45.100 0.163 0.000 0.760 331 G HN 0.405 nan 8.290 nan 0.000 0.557 332 L N 0.547 121.840 121.223 0.118 0.000 2.607 332 L HA 0.396 4.735 4.340 -0.002 0.000 0.228 332 L C 1.711 178.649 176.870 0.114 0.000 1.123 332 L CA -0.448 54.441 54.840 0.081 0.000 0.890 332 L CB 0.036 42.096 42.059 0.002 0.000 1.103 332 L HN 0.214 nan 8.230 nan 0.000 0.468 333 A N 0.216 123.145 122.820 0.181 0.000 2.386 333 A HA 0.487 4.806 4.320 -0.002 0.000 0.246 333 A C -0.336 177.361 177.584 0.187 0.000 1.089 333 A CA 0.064 52.236 52.037 0.225 0.000 0.790 333 A CB 1.069 20.228 19.000 0.265 0.000 1.042 333 A HN -0.006 nan 8.150 nan 0.000 0.497 334 V N 0.124 120.162 119.914 0.208 0.000 3.167 334 V HA 0.406 4.525 4.120 -0.002 0.000 0.293 334 V C -1.146 175.092 176.094 0.241 0.000 1.379 334 V CA -0.714 61.703 62.300 0.196 0.000 1.019 334 V CB 2.069 33.984 31.823 0.154 0.000 1.115 334 V HN 1.252 nan 8.190 nan 0.000 0.442 335 H N 3.381 122.522 119.070 0.117 0.000 2.652 335 H HA 0.600 5.155 4.556 -0.002 0.000 0.349 335 H C -0.733 174.650 175.328 0.091 0.000 1.099 335 H CA 0.275 56.393 56.048 0.118 0.000 1.417 335 H CB 1.481 31.297 29.762 0.089 0.000 1.457 335 H HN 0.397 nan 8.280 nan 0.000 0.568 336 V N 8.843 128.574 119.914 -0.305 0.000 2.284 336 V HA 0.246 4.365 4.120 -0.002 0.000 0.274 336 V C -2.136 173.636 176.094 -0.537 0.000 1.023 336 V CA -1.796 60.298 62.300 -0.343 0.000 0.808 336 V CB 0.800 32.470 31.823 -0.255 0.000 1.035 336 V HN 0.837 nan 8.190 nan 0.000 0.445 337 P HA 0.001 nan 4.420 nan 0.000 0.265 337 P C 0.219 177.433 177.300 -0.143 0.000 1.187 337 P CA 0.098 63.011 63.100 -0.313 0.000 0.766 337 P CB 0.458 32.076 31.700 -0.137 0.000 0.820 338 E N 1.860 122.037 120.200 -0.037 0.000 2.652 338 E HA 0.006 4.355 4.350 -0.002 0.000 0.255 338 E C 1.482 178.074 176.600 -0.012 0.000 0.952 338 E CA 1.588 57.994 56.400 0.010 0.000 0.947 338 E CB -0.292 29.438 29.700 0.049 0.000 0.912 338 E HN 0.831 nan 8.360 nan 0.000 0.489 339 G N 3.393 112.184 108.800 -0.014 0.000 2.205 339 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.261 339 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.261 339 G C 0.435 175.302 174.900 -0.053 0.000 0.980 339 G CA 0.550 45.636 45.100 -0.023 0.000 0.632 339 G HN 0.517 nan 8.290 nan 0.000 0.533 340 Q N 0.003 119.753 119.800 -0.084 0.000 2.207 340 Q HA 0.688 5.027 4.340 -0.002 0.000 0.237 340 Q C 0.462 176.368 176.000 -0.155 0.000 0.998 340 Q CA 0.002 55.741 55.803 -0.107 0.000 0.951 340 Q CB 1.321 29.995 28.738 -0.106 0.000 1.213 340 Q HN 0.484 nan 8.270 nan 0.000 0.499 341 T N -1.961 112.490 114.554 -0.172 0.000 2.907 341 T HA 0.785 5.134 4.350 -0.002 0.000 0.290 341 T C -0.378 174.159 174.700 -0.271 0.000 1.066 341 T CA -0.882 61.078 62.100 -0.234 0.000 1.012 341 T CB 0.988 69.729 68.868 -0.211 0.000 1.184 341 T HN 0.635 nan 8.240 nan 0.000 0.522 342 I N -2.072 118.253 120.570 -0.408 0.000 3.108 342 I HA 0.829 4.998 4.170 -0.002 0.000 0.312 342 I C -1.169 174.502 176.117 -0.744 0.000 1.095 342 I CA -1.306 59.730 61.300 -0.440 0.000 1.000 342 I CB 2.366 40.183 38.000 -0.305 0.000 1.229 342 I HN 0.652 nan 8.210 nan 0.000 0.454 343 K N 1.502 121.608 120.400 -0.490 0.000 2.375 343 K HA 0.790 5.109 4.320 -0.002 0.000 0.249 343 K C -1.034 175.476 176.600 -0.150 0.000 0.942 343 K CA -0.823 55.234 56.287 -0.384 0.000 0.806 343 K CB 2.092 34.475 32.500 -0.195 0.000 1.227 343 K HN 1.146 nan 8.250 nan 0.000 0.430 344 G N 2.789 111.616 108.800 0.044 0.000 2.177 344 G HA2 -0.017 3.942 3.960 -0.002 0.000 0.202 344 G HA3 -0.017 3.942 3.960 -0.002 0.000 0.202 344 G C -1.360 173.649 174.900 0.182 0.000 1.581 344 G CA -0.927 44.245 45.100 0.121 0.000 0.983 344 G HN 0.510 nan 8.290 nan 0.000 0.689 345 R N 1.188 121.742 120.500 0.089 0.000 2.357 345 R HA 0.391 4.730 4.340 -0.002 0.000 0.330 345 R C 0.375 176.698 176.300 0.039 0.000 1.102 345 R CA 0.227 56.356 56.100 0.047 0.000 0.974 345 R CB 0.256 30.567 30.300 0.018 0.000 1.002 345 R HN 0.637 nan 8.270 nan 0.000 0.463 346 V N -0.201 119.732 119.914 0.031 0.000 3.159 346 V HA 0.942 5.061 4.120 -0.002 0.000 0.308 346 V C 0.331 176.420 176.094 -0.008 0.000 1.190 346 V CA -0.494 61.817 62.300 0.018 0.000 1.037 346 V CB 1.920 33.764 31.823 0.035 0.000 1.060 346 V HN 0.889 nan 8.190 nan 0.000 0.437 347 G N 0.736 109.533 108.800 -0.005 0.000 2.316 347 G HA2 0.294 4.253 3.960 -0.002 0.000 0.349 347 G HA3 0.294 4.253 3.960 -0.002 0.000 0.349 347 G C -0.616 174.303 174.900 0.031 0.000 1.274 347 G CA -0.222 44.871 45.100 -0.012 0.000 1.018 347 G HN 1.083 nan 8.290 nan 0.000 0.486 348 T N 0.642 115.247 114.554 0.084 0.000 2.875 348 T HA 0.477 4.826 4.350 -0.002 0.000 0.284 348 T C 1.905 176.708 174.700 0.172 0.000 0.995 348 T CA 0.136 62.328 62.100 0.153 0.000 1.060 348 T CB 1.742 70.754 68.868 0.239 0.000 0.967 348 T HN 0.966 nan 8.240 nan 0.000 0.476 349 V N 2.805 122.784 119.914 0.110 0.000 2.231 349 V HA -0.190 3.929 4.120 -0.002 0.000 0.250 349 V C 2.677 178.787 176.094 0.025 0.000 1.058 349 V CA 2.517 64.848 62.300 0.052 0.000 1.022 349 V CB -1.195 30.645 31.823 0.027 0.000 0.640 349 V HN 1.106 nan 8.190 nan 0.000 0.445 350 G N -2.382 106.397 108.800 -0.035 0.000 2.598 350 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.215 350 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.215 350 G C 1.170 175.890 174.900 -0.301 0.000 1.131 350 G CA 0.539 45.506 45.100 -0.221 0.000 0.785 350 G HN 0.622 nan 8.290 nan 0.000 0.539 351 Y N -0.638 119.754 120.300 0.155 0.000 2.442 351 Y HA 0.447 4.996 4.550 -0.002 0.000 0.250 351 Y C 1.484 177.559 175.900 0.292 0.000 1.113 351 Y CA -0.622 57.599 58.100 0.202 0.000 1.273 351 Y CB 0.219 38.749 38.460 0.117 0.000 1.138 351 Y HN -0.016 nan 8.280 nan 0.000 0.522 352 M N 1.026 120.786 119.600 0.266 0.000 2.219 352 M HA 0.300 4.779 4.480 -0.002 0.000 0.353 352 M C 0.533 176.769 176.300 -0.107 0.000 1.304 352 M CA -0.232 55.120 55.300 0.086 0.000 1.115 352 M CB 0.602 33.190 32.600 -0.021 0.000 1.664 352 M HN 0.213 nan 8.290 nan 0.000 0.459 353 A N 5.555 128.094 122.820 -0.469 0.000 2.366 353 A HA 0.334 4.653 4.320 -0.002 0.000 0.249 353 A C -1.800 175.260 177.584 -0.873 0.000 1.084 353 A CA -1.334 49.883 52.037 -1.367 0.000 0.794 353 A CB -0.330 18.105 19.000 -0.942 0.000 1.034 353 A HN 0.626 nan 8.150 nan 0.000 0.491 354 P HA -0.229 nan 4.420 nan 0.000 0.215 354 P C 0.881 177.984 177.300 -0.328 0.000 1.163 354 P CA 2.073 64.840 63.100 -0.555 0.000 0.894 354 P CB 0.005 31.399 31.700 -0.509 0.000 0.791 355 E N -0.690 119.342 120.200 -0.279 0.000 2.114 355 E HA -0.159 4.190 4.350 -0.002 0.000 0.199 355 E C 1.933 178.484 176.600 -0.082 0.000 1.008 355 E CA 1.296 57.620 56.400 -0.127 0.000 0.810 355 E CB -1.544 28.129 29.700 -0.044 0.000 0.739 355 E HN 0.109 nan 8.360 nan 0.000 0.456 356 V N 1.083 120.901 119.914 -0.160 0.000 2.379 356 V HA -0.204 3.915 4.120 -0.002 0.000 0.245 356 V C 2.450 178.498 176.094 -0.078 0.000 1.044 356 V CA 1.499 63.739 62.300 -0.100 0.000 1.036 356 V CB -0.642 31.047 31.823 -0.222 0.000 0.664 356 V HN 0.384 nan 8.190 nan 0.000 0.453 357 V N -1.140 118.691 119.914 -0.140 0.000 2.515 357 V HA -0.124 3.994 4.120 -0.002 0.000 0.250 357 V C 1.961 178.007 176.094 -0.081 0.000 1.058 357 V CA 1.658 63.892 62.300 -0.110 0.000 1.064 357 V CB -0.940 30.795 31.823 -0.147 0.000 0.675 357 V HN 0.487 nan 8.190 nan 0.000 0.461 358 K N 1.215 121.562 120.400 -0.087 0.000 2.551 358 K HA 0.108 4.427 4.320 -0.002 0.000 0.192 358 K C 0.871 177.452 176.600 -0.032 0.000 1.027 358 K CA 0.492 56.743 56.287 -0.060 0.000 1.059 358 K CB -0.700 31.758 32.500 -0.069 0.000 0.831 358 K HN 0.664 nan 8.250 nan 0.000 0.508 359 N N 2.109 120.801 118.700 -0.014 0.000 2.702 359 N HA -0.224 4.515 4.740 -0.002 0.000 0.255 359 N C -0.957 174.556 175.510 0.003 0.000 0.983 359 N CA 0.306 53.363 53.050 0.012 0.000 0.768 359 N CB -0.313 38.172 38.487 -0.002 0.000 0.918 359 N HN 0.426 nan 8.380 nan 0.000 0.540 360 E N 0.033 120.244 120.200 0.018 0.000 2.359 360 E HA 0.280 4.629 4.350 -0.002 0.000 0.255 360 E C 0.203 176.799 176.600 -0.006 0.000 1.191 360 E CA -0.481 55.919 56.400 0.001 0.000 0.952 360 E CB 0.809 30.508 29.700 -0.000 0.000 1.152 360 E HN 0.215 nan 8.360 nan 0.000 0.496 361 R N 0.492 120.951 120.500 -0.068 0.000 2.457 361 R HA 0.345 4.684 4.340 -0.002 0.000 0.284 361 R C -0.995 175.239 176.300 -0.110 0.000 1.024 361 R CA -0.327 55.651 56.100 -0.203 0.000 1.025 361 R CB 0.682 30.873 30.300 -0.182 0.000 1.063 361 R HN 0.437 nan 8.270 nan 0.000 0.493 362 Y N -2.213 118.027 120.300 -0.099 0.000 2.625 362 Y HA 0.418 4.967 4.550 -0.002 0.000 0.338 362 Y C 0.406 176.187 175.900 -0.198 0.000 1.123 362 Y CA -1.035 56.994 58.100 -0.119 0.000 1.046 362 Y CB 0.985 39.390 38.460 -0.091 0.000 1.299 362 Y HN 0.612 nan 8.280 nan 0.000 0.464 363 T N -2.458 112.057 114.554 -0.065 0.000 3.610 363 T HA 0.278 4.627 4.350 -0.002 0.000 0.209 363 T C 0.649 175.104 174.700 -0.409 0.000 0.889 363 T CA 0.587 62.417 62.100 -0.450 0.000 1.469 363 T CB -0.320 68.093 68.868 -0.759 0.000 1.557 363 T HN 0.591 nan 8.240 nan 0.000 0.431 364 F N 1.696 121.662 119.950 0.027 0.000 2.728 364 F HA 0.306 4.832 4.527 -0.002 0.000 0.314 364 F C 2.704 178.508 175.800 0.006 0.000 1.094 364 F CA -0.158 57.753 58.000 -0.148 0.000 1.217 364 F CB 0.273 38.995 39.000 -0.464 0.000 1.056 364 F HN 0.286 nan 8.300 nan 0.000 0.577 365 S N 0.619 116.469 115.700 0.250 0.000 2.370 365 S HA -0.118 4.350 4.470 -0.002 0.000 0.226 365 S C -0.733 174.010 174.600 0.239 0.000 1.033 365 S CA 0.865 59.248 58.200 0.306 0.000 1.011 365 S CB -1.815 61.510 63.200 0.209 0.000 0.852 365 S HN 0.148 nan 8.310 nan 0.000 0.457 366 P HA -0.124 nan 4.420 nan 0.000 0.218 366 P C 0.775 178.177 177.300 0.170 0.000 1.152 366 P CA 1.689 64.792 63.100 0.004 0.000 0.857 366 P CB -0.227 31.323 31.700 -0.252 0.000 0.787 367 D N -2.225 118.251 120.400 0.126 0.000 2.123 367 D HA -0.118 4.521 4.640 -0.002 0.000 0.200 367 D C 1.921 178.258 176.300 0.061 0.000 0.976 367 D CA 1.007 55.037 54.000 0.050 0.000 0.831 367 D CB -0.751 40.041 40.800 -0.015 0.000 0.974 367 D HN 0.329 nan 8.370 nan 0.000 0.469 368 W N 0.604 122.093 121.300 0.315 0.000 2.436 368 W HA -0.046 4.613 4.660 -0.002 0.000 0.284 368 W C 2.358 179.045 176.519 0.281 0.000 1.225 368 W CA -0.260 57.248 57.345 0.271 0.000 1.271 368 W CB -0.351 29.259 29.460 0.250 0.000 1.114 368 W HN 0.071 nan 8.180 nan 0.000 0.559 369 W N 1.531 123.016 121.300 0.310 0.000 2.354 369 W HA -0.257 4.402 4.660 -0.002 0.000 0.315 369 W C 2.077 178.725 176.519 0.215 0.000 1.206 369 W CA 2.451 59.928 57.345 0.220 0.000 1.290 369 W CB -0.922 28.618 29.460 0.133 0.000 1.152 369 W HN -0.094 nan 8.180 nan 0.000 0.489 370 A N 1.199 124.215 122.820 0.326 0.000 1.917 370 A HA -0.267 4.052 4.320 -0.002 0.000 0.219 370 A C 1.984 179.664 177.584 0.161 0.000 1.182 370 A CA 2.047 54.214 52.037 0.216 0.000 0.633 370 A CB -1.286 17.846 19.000 0.220 0.000 0.819 370 A HN 0.387 nan 8.150 nan 0.000 0.448 371 L N 0.272 121.611 121.223 0.193 0.000 2.042 371 L HA -0.076 4.263 4.340 -0.002 0.000 0.210 371 L C 2.357 179.347 176.870 0.201 0.000 1.076 371 L CA 2.440 57.410 54.840 0.218 0.000 0.749 371 L CB -1.331 40.920 42.059 0.319 0.000 0.893 371 L HN 0.302 nan 8.230 nan 0.000 0.432 372 G N -1.199 107.692 108.800 0.151 0.000 2.446 372 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.217 372 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.217 372 G C 1.594 176.531 174.900 0.062 0.000 1.168 372 G CA 1.081 46.232 45.100 0.085 0.000 0.771 372 G HN 0.562 nan 8.290 nan 0.000 0.551 373 C N -0.165 119.105 119.300 -0.050 0.000 2.429 373 C HA 0.036 4.495 4.460 -0.002 0.000 0.277 373 C C 2.636 177.759 174.990 0.222 0.000 1.262 373 C CA 0.565 59.590 59.018 0.012 0.000 1.733 373 C CB -0.988 26.783 27.740 0.053 0.000 2.010 373 C HN 0.396 nan 8.230 nan 0.000 0.483 374 L N 0.663 122.024 121.223 0.231 0.000 2.072 374 L HA 0.022 4.361 4.340 -0.002 0.000 0.205 374 L C 2.245 179.247 176.870 0.220 0.000 1.079 374 L CA 1.579 56.559 54.840 0.234 0.000 0.752 374 L CB -1.290 40.883 42.059 0.190 0.000 0.906 374 L HN 0.240 nan 8.230 nan 0.000 0.436 375 L N -1.178 120.181 121.223 0.227 0.000 2.046 375 L HA -0.250 4.089 4.340 -0.002 0.000 0.208 375 L C 2.403 179.405 176.870 0.220 0.000 1.077 375 L CA 1.908 56.878 54.840 0.217 0.000 0.747 375 L CB -1.190 40.999 42.059 0.216 0.000 0.896 375 L HN 0.457 nan 8.230 nan 0.000 0.432 376 Y N 0.613 121.008 120.300 0.157 0.000 2.097 376 Y HA -0.329 4.220 4.550 -0.002 0.000 0.282 376 Y C 2.714 178.680 175.900 0.110 0.000 1.152 376 Y CA 2.412 60.643 58.100 0.220 0.000 1.136 376 Y CB -0.158 38.350 38.460 0.080 0.000 0.975 376 Y HN 0.456 nan 8.280 nan 0.000 0.498 377 E N -0.328 120.071 120.200 0.331 0.000 2.204 377 E HA -0.216 4.133 4.350 -0.002 0.000 0.194 377 E C 2.131 178.671 176.600 -0.100 0.000 0.989 377 E CA 1.166 57.675 56.400 0.183 0.000 0.824 377 E CB -0.179 29.669 29.700 0.248 0.000 0.756 377 E HN 0.582 nan 8.360 nan 0.000 0.477 378 M N -0.081 119.447 119.600 -0.121 0.000 2.175 378 M HA -0.107 4.372 4.480 -0.002 0.000 0.264 378 M C 1.910 177.972 176.300 -0.396 0.000 1.063 378 M CA 1.202 56.295 55.300 -0.345 0.000 1.119 378 M CB 0.070 32.644 32.600 -0.044 0.000 1.377 378 M HN 0.219 nan 8.290 nan 0.000 0.415 379 I N -0.908 119.458 120.570 -0.341 0.000 2.429 379 I HA -0.064 4.105 4.170 -0.002 0.000 0.247 379 I C 2.430 178.220 176.117 -0.546 0.000 1.099 379 I CA 0.695 61.686 61.300 -0.516 0.000 1.422 379 I CB -0.338 37.168 38.000 -0.823 0.000 1.112 379 I HN 0.133 nan 8.210 nan 0.000 0.430 380 A N 0.462 122.983 122.820 -0.498 0.000 2.119 380 A HA 0.130 4.449 4.320 -0.002 0.000 0.217 380 A C 1.972 179.452 177.584 -0.174 0.000 1.153 380 A CA 0.979 52.830 52.037 -0.310 0.000 0.692 380 A CB -0.948 17.843 19.000 -0.350 0.000 0.799 380 A HN 0.589 nan 8.150 nan 0.000 0.458 381 G N -1.838 106.838 108.800 -0.207 0.000 2.187 381 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.261 381 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.261 381 G C 0.021 174.963 174.900 0.071 0.000 1.000 381 G CA 0.771 45.781 45.100 -0.150 0.000 0.718 381 G HN 0.831 nan 8.290 nan 0.000 0.519 382 Q N -0.796 119.067 119.800 0.105 0.000 2.472 382 Q HA 0.518 4.857 4.340 -0.002 0.000 0.281 382 Q C -0.186 175.973 176.000 0.265 0.000 0.997 382 Q CA -0.082 55.844 55.803 0.204 0.000 0.828 382 Q CB 1.704 30.525 28.738 0.138 0.000 1.443 382 Q HN 0.526 nan 8.270 nan 0.000 0.390 383 S N 1.560 117.369 115.700 0.182 0.000 2.579 383 S HA 0.241 4.710 4.470 -0.002 0.000 0.275 383 S C -1.811 172.706 174.600 -0.140 0.000 1.345 383 S CA -0.856 57.373 58.200 0.049 0.000 1.031 383 S CB 0.564 63.724 63.200 -0.066 0.000 0.892 383 S HN 0.481 nan 8.310 nan 0.000 0.529 384 P HA 0.174 nan 4.420 nan 0.000 0.227 384 P C 0.134 176.766 177.300 -1.114 0.000 1.161 384 P CA 0.860 63.211 63.100 -1.248 0.000 0.788 384 P CB 0.003 30.574 31.700 -1.881 0.000 0.822 385 F N -2.159 117.621 119.950 -0.284 0.000 2.817 385 F HA 0.346 4.872 4.527 -0.002 0.000 0.333 385 F C 0.893 176.617 175.800 -0.127 0.000 1.085 385 F CA -0.359 57.540 58.000 -0.168 0.000 1.170 385 F CB 0.283 39.215 39.000 -0.113 0.000 1.066 385 F HN -0.194 nan 8.300 nan 0.000 0.564 386 Q N 1.119 120.909 119.800 -0.016 0.000 2.377 386 Q HA 0.442 4.781 4.340 -0.002 0.000 0.271 386 Q C -0.512 175.468 176.000 -0.033 0.000 1.077 386 Q CA -0.556 55.231 55.803 -0.028 0.000 0.820 386 Q CB 1.615 30.316 28.738 -0.062 0.000 1.347 386 Q HN 0.230 nan 8.270 nan 0.000 0.444 392 I N 1.188 121.756 120.570 -0.002 0.000 2.498 392 I HA 0.322 4.491 4.170 -0.002 0.000 0.301 392 I C 0.769 176.888 176.117 0.002 0.000 0.984 392 I CA -0.847 60.454 61.300 0.001 0.000 1.204 392 I CB 1.353 39.356 38.000 0.005 0.000 1.362 392 I HN 0.347 nan 8.210 nan 0.000 0.471 393 K N 5.015 125.416 120.400 0.001 0.000 2.436 393 K HA 0.060 4.379 4.320 -0.002 0.000 0.275 393 K C 1.194 177.793 176.600 -0.000 0.000 0.999 393 K CA -0.152 56.135 56.287 0.000 0.000 0.980 393 K CB 0.734 33.234 32.500 -0.001 0.000 0.919 393 K HN 0.644 nan 8.250 nan 0.000 0.484 394 R N 3.011 123.510 120.500 -0.001 0.000 2.165 394 R HA -0.251 4.088 4.340 -0.002 0.000 0.254 394 R C 1.262 177.556 176.300 -0.011 0.000 1.153 394 R CA 1.938 58.035 56.100 -0.005 0.000 0.971 394 R CB -0.610 29.688 30.300 -0.004 0.000 0.878 394 R HN 0.686 nan 8.270 nan 0.000 0.449 395 E N 1.250 121.445 120.200 -0.010 0.000 2.023 395 E HA -0.234 4.115 4.350 -0.002 0.000 0.196 395 E C 1.987 178.580 176.600 -0.012 0.000 1.003 395 E CA 1.467 57.859 56.400 -0.013 0.000 0.809 395 E CB -0.274 29.420 29.700 -0.010 0.000 0.755 395 E HN 0.581 nan 8.360 nan 0.000 0.449 396 E N 0.605 120.803 120.200 -0.004 0.000 2.150 396 E HA -0.109 4.240 4.350 -0.002 0.000 0.193 396 E C 2.218 178.825 176.600 0.012 0.000 0.985 396 E CA 0.515 56.917 56.400 0.004 0.000 0.814 396 E CB 0.254 29.959 29.700 0.008 0.000 0.752 396 E HN -0.009 nan 8.360 nan 0.000 0.466 397 V N 1.133 121.052 119.914 0.010 0.000 2.343 397 V HA -0.251 3.868 4.120 -0.002 0.000 0.247 397 V C 1.953 178.033 176.094 -0.024 0.000 1.051 397 V CA 1.924 64.236 62.300 0.021 0.000 1.036 397 V CB -0.398 31.434 31.823 0.015 0.000 0.654 397 V HN 0.265 nan 8.190 nan 0.000 0.451 398 E N -0.274 119.898 120.200 -0.046 0.000 2.110 398 E HA -0.233 4.116 4.350 -0.002 0.000 0.193 398 E C 2.465 179.010 176.600 -0.091 0.000 0.988 398 E CA 1.064 57.413 56.400 -0.085 0.000 0.804 398 E CB -0.191 29.469 29.700 -0.066 0.000 0.745 398 E HN 0.410 nan 8.360 nan 0.000 0.458 399 R N 0.852 121.323 120.500 -0.049 0.000 2.081 399 R HA -0.133 4.205 4.340 -0.002 0.000 0.235 399 R C 2.311 178.599 176.300 -0.020 0.000 1.131 399 R CA 0.953 57.033 56.100 -0.034 0.000 0.960 399 R CB -0.193 30.100 30.300 -0.011 0.000 0.856 399 R HN 0.178 nan 8.270 nan 0.000 0.436 400 L N 0.183 121.417 121.223 0.017 0.000 2.017 400 L HA -0.183 4.156 4.340 -0.002 0.000 0.208 400 L C 2.515 179.395 176.870 0.017 0.000 1.073 400 L CA 1.055 55.966 54.840 0.119 0.000 0.745 400 L CB -0.404 41.816 42.059 0.268 0.000 0.894 400 L HN 0.057 nan 8.230 nan 0.000 0.432 401 V N 0.037 119.759 119.914 -0.320 0.000 2.287 401 V HA -0.333 3.786 4.120 -0.002 0.000 0.248 401 V C 2.473 178.345 176.094 -0.369 0.000 1.053 401 V CA 1.989 63.829 62.300 -0.768 0.000 1.027 401 V CB -0.524 30.921 31.823 -0.630 0.000 0.646 401 V HN 0.433 nan 8.190 nan 0.000 0.447 402 K N -0.335 119.929 120.400 -0.227 0.000 2.025 402 K HA -0.135 4.184 4.320 -0.002 0.000 0.207 402 K C 1.997 178.557 176.600 -0.067 0.000 1.049 402 K CA 1.757 57.949 56.287 -0.158 0.000 0.933 402 K CB -0.116 32.312 32.500 -0.120 0.000 0.714 402 K HN 0.517 nan 8.250 nan 0.000 0.438 403 E N -0.282 119.906 120.200 -0.021 0.000 2.465 403 E HA 0.080 4.429 4.350 -0.002 0.000 0.209 403 E C -0.723 175.917 176.600 0.068 0.000 0.951 403 E CA -0.080 56.332 56.400 0.019 0.000 0.997 403 E CB 1.257 30.963 29.700 0.010 0.000 1.025 403 E HN -0.095 nan 8.360 nan 0.000 0.500 404 V N 3.146 123.134 119.914 0.123 0.000 2.448 404 V HA 0.282 4.400 4.120 -0.002 0.000 0.295 404 V C -2.456 173.780 176.094 0.238 0.000 1.025 404 V CA -2.332 60.063 62.300 0.158 0.000 0.859 404 V CB 1.513 33.428 31.823 0.153 0.000 0.988 404 V HN -0.042 nan 8.190 nan 0.000 0.431 405 P HA 0.100 nan 4.420 nan 0.000 0.266 405 P C -0.136 177.172 177.300 0.013 0.000 1.195 405 P CA -0.102 63.077 63.100 0.131 0.000 0.768 405 P CB 0.389 32.145 31.700 0.094 0.000 0.838 406 E N 2.599 122.735 120.200 -0.106 0.000 2.408 406 E HA 0.077 4.426 4.350 -0.002 0.000 0.259 406 E C -0.279 176.095 176.600 -0.377 0.000 1.110 406 E CA -0.034 56.081 56.400 -0.475 0.000 0.929 406 E CB 0.848 30.082 29.700 -0.776 0.000 0.971 406 E HN 0.409 nan 8.360 nan 0.000 0.438 407 E N 1.511 121.456 120.200 -0.426 0.000 2.171 407 E HA 0.249 4.597 4.350 -0.002 0.000 0.271 407 E C -1.256 175.062 176.600 -0.470 0.000 0.916 407 E CA -0.699 55.536 56.400 -0.273 0.000 0.774 407 E CB 0.871 30.491 29.700 -0.134 0.000 1.128 407 E HN 0.414 nan 8.360 nan 0.000 0.403 408 Y N 0.388 120.579 120.300 -0.183 0.000 2.496 408 Y HA 0.285 4.834 4.550 -0.002 0.000 0.331 408 Y C 0.896 176.722 175.900 -0.124 0.000 1.140 408 Y CA -0.404 57.477 58.100 -0.366 0.000 1.166 408 Y CB 1.689 39.820 38.460 -0.548 0.000 1.249 408 Y HN 0.433 nan 8.280 nan 0.000 0.479 409 S N -1.077 114.724 115.700 0.169 0.000 2.751 409 S HA 0.294 4.763 4.470 -0.002 0.000 0.310 409 S C 0.081 174.804 174.600 0.205 0.000 1.128 409 S CA -0.951 57.346 58.200 0.160 0.000 0.931 409 S CB 1.249 64.524 63.200 0.125 0.000 1.177 409 S HN 0.744 nan 8.310 nan 0.000 0.530 410 E N -0.466 119.805 120.200 0.118 0.000 2.461 410 E HA 0.081 4.430 4.350 -0.002 0.000 0.196 410 E C 1.171 177.819 176.600 0.080 0.000 1.129 410 E CA 0.041 56.497 56.400 0.094 0.000 0.902 410 E CB -0.343 29.385 29.700 0.046 0.000 0.963 410 E HN 0.495 nan 8.360 nan 0.000 0.503 411 R N -0.118 120.446 120.500 0.107 0.000 2.240 411 R HA 0.144 4.483 4.340 -0.002 0.000 0.203 411 R C -0.331 175.891 176.300 -0.129 0.000 1.011 411 R CA 0.340 56.413 56.100 -0.045 0.000 1.007 411 R CB 0.176 30.384 30.300 -0.154 0.000 0.911 411 R HN 0.154 nan 8.270 nan 0.000 0.468 412 F N 1.094 121.022 119.950 -0.036 0.000 2.404 412 F HA 0.175 4.701 4.527 -0.002 0.000 0.354 412 F C 0.881 176.655 175.800 -0.043 0.000 1.122 412 F CA -0.977 57.001 58.000 -0.036 0.000 1.080 412 F CB 1.243 40.241 39.000 -0.003 0.000 1.131 412 F HN -0.061 nan 8.300 nan 0.000 0.471 413 S N 3.399 119.149 115.700 0.083 0.000 2.580 413 S HA 0.146 4.615 4.470 -0.002 0.000 0.266 413 S C -1.886 172.746 174.600 0.053 0.000 1.354 413 S CA -0.984 57.243 58.200 0.046 0.000 1.008 413 S CB 0.832 64.039 63.200 0.011 0.000 0.898 413 S HN 0.387 nan 8.310 nan 0.000 0.555 414 P HA -0.107 nan 4.420 nan 0.000 0.215 414 P C 1.602 178.899 177.300 -0.005 0.000 1.153 414 P CA 1.129 64.222 63.100 -0.012 0.000 0.853 414 P CB -0.008 31.683 31.700 -0.015 0.000 0.788 415 Q N -0.582 119.233 119.800 0.024 0.000 2.119 415 Q HA -0.082 4.257 4.340 -0.002 0.000 0.201 415 Q C 2.237 178.257 176.000 0.033 0.000 0.972 415 Q CA 1.713 57.563 55.803 0.078 0.000 0.847 415 Q CB -1.251 27.529 28.738 0.069 0.000 0.903 415 Q HN 0.197 nan 8.270 nan 0.000 0.433 416 A N 1.744 124.574 122.820 0.017 0.000 1.865 416 A HA -0.243 4.076 4.320 -0.002 0.000 0.217 416 A C 2.211 179.840 177.584 0.075 0.000 1.191 416 A CA 1.896 53.963 52.037 0.050 0.000 0.623 416 A CB -0.683 18.394 19.000 0.128 0.000 0.826 416 A HN 0.334 nan 8.150 nan 0.000 0.444 417 R N -0.368 120.137 120.500 0.010 0.000 2.105 417 R HA -0.141 4.198 4.340 -0.002 0.000 0.239 417 R C 2.413 178.501 176.300 -0.352 0.000 1.135 417 R CA 1.962 57.812 56.100 -0.417 0.000 0.967 417 R CB -0.450 29.483 30.300 -0.611 0.000 0.861 417 R HN 0.508 nan 8.270 nan 0.000 0.442 418 S N 0.599 116.209 115.700 -0.151 0.000 2.351 418 S HA -0.179 4.289 4.470 -0.002 0.000 0.220 418 S C 1.970 176.547 174.600 -0.038 0.000 1.035 418 S CA 1.453 59.638 58.200 -0.026 0.000 1.031 418 S CB -0.410 62.877 63.200 0.146 0.000 0.928 418 S HN 0.388 nan 8.310 nan 0.000 0.433 419 L N 1.714 122.761 121.223 -0.294 0.000 1.989 419 L HA -0.088 4.251 4.340 -0.002 0.000 0.211 419 L C 2.646 179.430 176.870 -0.143 0.000 1.071 419 L CA 2.138 56.653 54.840 -0.541 0.000 0.749 419 L CB -1.315 40.219 42.059 -0.874 0.000 0.890 419 L HN 0.530 nan 8.230 nan 0.000 0.431 420 C N -0.443 118.834 119.300 -0.038 0.000 2.376 420 C HA -0.215 4.244 4.460 -0.002 0.000 0.275 420 C C 3.022 178.093 174.990 0.135 0.000 1.200 420 C CA 1.451 60.548 59.018 0.131 0.000 1.756 420 C CB -1.392 26.552 27.740 0.340 0.000 2.050 420 C HN 0.793 nan 8.230 nan 0.000 0.460 421 S N -0.065 115.680 115.700 0.076 0.000 2.402 421 S HA -0.203 4.266 4.470 -0.002 0.000 0.229 421 S C 1.594 176.259 174.600 0.107 0.000 1.021 421 S CA 1.062 59.332 58.200 0.117 0.000 0.974 421 S CB -0.534 62.686 63.200 0.034 0.000 0.800 421 S HN 0.727 nan 8.310 nan 0.000 0.484 422 Q N 0.647 120.491 119.800 0.073 0.000 2.172 422 Q HA 0.167 4.506 4.340 -0.002 0.000 0.200 422 Q C 2.019 178.093 176.000 0.124 0.000 0.964 422 Q CA 0.899 56.758 55.803 0.092 0.000 0.855 422 Q CB -0.318 28.472 28.738 0.086 0.000 0.918 422 Q HN 0.537 nan 8.270 nan 0.000 0.444 423 L N -0.404 120.892 121.223 0.122 0.000 2.131 423 L HA -0.063 4.276 4.340 -0.002 0.000 0.206 423 L C 1.375 178.370 176.870 0.208 0.000 1.087 423 L CA 0.616 55.563 54.840 0.179 0.000 0.767 423 L CB 0.076 42.236 42.059 0.167 0.000 0.917 423 L HN 0.185 nan 8.230 nan 0.000 0.441 424 L N -0.257 121.033 121.223 0.112 0.000 2.688 424 L HA 0.101 4.440 4.340 -0.002 0.000 0.234 424 L C 0.722 177.822 176.870 0.383 0.000 1.192 424 L CA -0.630 54.221 54.840 0.018 0.000 0.984 424 L CB 0.066 42.016 42.059 -0.181 0.000 1.232 424 L HN 0.273 nan 8.230 nan 0.000 0.465 425 C N 0.962 120.474 119.300 0.352 0.000 2.642 425 C HA 0.008 4.467 4.460 -0.002 0.000 0.420 425 C C 2.057 177.274 174.990 0.379 0.000 1.349 425 C CA -0.275 58.928 59.018 0.309 0.000 1.821 425 C CB 0.264 28.131 27.740 0.211 0.000 2.637 425 C HN 0.510 nan 8.230 nan 0.000 0.605 426 K N 2.463 123.014 120.400 0.251 0.000 2.116 426 K HA -0.011 4.308 4.320 -0.002 0.000 0.203 426 K C 0.351 176.953 176.600 0.004 0.000 1.052 426 K CA 0.751 57.102 56.287 0.106 0.000 0.952 426 K CB -0.186 32.359 32.500 0.076 0.000 0.729 426 K HN 0.739 nan 8.250 nan 0.000 0.446 427 D N 2.097 122.525 120.400 0.046 0.000 2.316 427 D HA 0.044 4.683 4.640 -0.002 0.000 0.245 427 D C -1.575 174.757 176.300 0.053 0.000 1.171 427 D CA -2.384 51.632 54.000 0.027 0.000 0.856 427 D CB 1.410 42.230 40.800 0.033 0.000 1.090 427 D HN -0.111 nan 8.370 nan 0.000 0.476 428 P HA -0.149 nan 4.420 nan 0.000 0.220 428 P C 1.014 178.363 177.300 0.082 0.000 1.148 428 P CA 0.729 63.874 63.100 0.076 0.000 0.803 428 P CB 0.202 31.935 31.700 0.054 0.000 0.782 429 A N 0.823 123.677 122.820 0.056 0.000 1.940 429 A HA -0.162 4.157 4.320 -0.002 0.000 0.219 429 A C 2.033 179.649 177.584 0.053 0.000 1.176 429 A CA 1.511 53.578 52.037 0.050 0.000 0.631 429 A CB -0.771 18.249 19.000 0.034 0.000 0.814 429 A HN 0.096 nan 8.150 nan 0.000 0.446 430 E N -0.905 119.331 120.200 0.059 0.000 2.481 430 E HA 0.081 4.430 4.350 -0.002 0.000 0.198 430 E C 0.559 177.204 176.600 0.075 0.000 1.027 430 E CA -0.156 56.279 56.400 0.058 0.000 0.900 430 E CB 0.038 29.771 29.700 0.054 0.000 0.993 430 E HN 0.539 nan 8.360 nan 0.000 0.482 431 R N 1.353 121.914 120.500 0.101 0.000 2.438 431 R HA 0.127 4.465 4.340 -0.002 0.000 0.287 431 R C -0.031 176.316 176.300 0.079 0.000 1.077 431 R CA -0.542 55.638 56.100 0.134 0.000 1.034 431 R CB 0.447 30.871 30.300 0.208 0.000 0.993 431 R HN -0.060 nan 8.270 nan 0.000 0.459 432 L N 4.063 125.322 121.223 0.059 0.000 2.525 432 L HA 0.109 4.448 4.340 -0.002 0.000 0.278 432 L C 1.180 177.930 176.870 -0.199 0.000 1.218 432 L CA 2.221 57.038 54.840 -0.038 0.000 0.878 432 L CB 0.897 42.953 42.059 -0.006 0.000 1.127 432 L HN 0.977 nan 8.230 nan 0.000 0.492 433 G N 2.200 110.767 108.800 -0.388 0.000 2.217 433 G HA2 -0.280 3.678 3.960 -0.002 0.000 0.246 433 G HA3 -0.280 3.678 3.960 -0.002 0.000 0.246 433 G C 0.622 175.312 174.900 -0.349 0.000 0.990 433 G CA 0.215 44.816 45.100 -0.832 0.000 0.627 433 G HN 0.806 nan 8.290 nan 0.000 0.522 434 C N 0.250 119.502 119.300 -0.081 0.000 3.525 434 C HA 0.386 4.845 4.460 -0.002 0.000 0.289 434 C C 2.012 177.030 174.990 0.047 0.000 1.496 434 C CA 0.050 59.109 59.018 0.068 0.000 1.804 434 C CB -0.353 27.477 27.740 0.151 0.000 2.708 434 C HN 0.529 nan 8.230 nan 0.000 0.642 435 R N 1.525 122.027 120.500 0.005 0.000 2.299 435 R HA 0.254 4.593 4.340 -0.002 0.000 0.197 435 R C 1.746 178.054 176.300 0.012 0.000 0.971 435 R CA 1.063 57.170 56.100 0.012 0.000 1.030 435 R CB 0.038 30.338 30.300 0.001 0.000 0.932 435 R HN 0.610 nan 8.270 nan 0.000 0.477 436 G N -0.665 108.142 108.800 0.011 0.000 3.211 436 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.202 436 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.202 436 G C 0.822 175.727 174.900 0.008 0.000 1.035 436 G CA -0.238 44.873 45.100 0.018 0.000 0.846 436 G HN 0.362 nan 8.290 nan 0.000 0.464 437 G N 0.584 109.372 108.800 -0.021 0.000 3.189 437 G HA2 0.503 4.462 3.960 -0.002 0.000 0.225 437 G HA3 0.503 4.462 3.960 -0.002 0.000 0.225 437 G C 0.958 175.823 174.900 -0.059 0.000 1.159 437 G CA 1.551 46.630 45.100 -0.036 0.000 0.763 437 G HN 1.423 nan 8.290 nan 0.000 0.549 438 S N -0.501 115.164 115.700 -0.060 0.000 3.469 438 S HA -0.338 4.131 4.470 -0.002 0.000 0.628 438 S C 2.119 176.589 174.600 -0.218 0.000 2.687 438 S CA 0.892 59.059 58.200 -0.054 0.000 3.829 438 S CB -1.458 61.773 63.200 0.051 0.000 0.258 438 S HN 1.336 nan 8.310 nan 0.000 1.222 439 A N 0.828 123.605 122.820 -0.072 0.000 2.024 439 A HA -0.128 4.191 4.320 -0.002 0.000 0.220 439 A C 2.007 179.446 177.584 -0.243 0.000 1.164 439 A CA 2.459 54.404 52.037 -0.153 0.000 0.643 439 A CB -0.686 18.407 19.000 0.154 0.000 0.806 439 A HN 0.630 nan 8.150 nan 0.000 0.451 440 R N -0.026 120.364 120.500 -0.184 0.000 2.092 440 R HA -0.139 4.199 4.340 -0.002 0.000 0.231 440 R C 1.889 178.091 176.300 -0.163 0.000 1.119 440 R CA 1.567 57.556 56.100 -0.185 0.000 0.970 440 R CB -0.332 29.895 30.300 -0.121 0.000 0.864 440 R HN 0.652 nan 8.270 nan 0.000 0.440 441 E N -0.193 119.911 120.200 -0.160 0.000 2.086 441 E HA -0.252 4.097 4.350 -0.002 0.000 0.205 441 E C 1.944 178.484 176.600 -0.100 0.000 1.027 441 E CA 2.086 58.408 56.400 -0.130 0.000 0.830 441 E CB -0.088 29.511 29.700 -0.170 0.000 0.751 441 E HN 0.197 nan 8.360 nan 0.000 0.456 442 V N 1.100 120.899 119.914 -0.193 0.000 2.283 442 V HA -0.233 3.886 4.120 -0.002 0.000 0.243 442 V C 2.122 178.309 176.094 0.155 0.000 1.039 442 V CA 1.700 63.970 62.300 -0.049 0.000 1.016 442 V CB -0.392 31.320 31.823 -0.185 0.000 0.650 442 V HN 0.195 nan 8.190 nan 0.000 0.449 443 K N -0.044 120.291 120.400 -0.107 0.000 2.113 443 K HA -0.260 4.059 4.320 -0.002 0.000 0.208 443 K C 1.955 178.615 176.600 0.100 0.000 1.047 443 K CA 1.905 58.005 56.287 -0.312 0.000 0.928 443 K CB -0.200 31.724 32.500 -0.959 0.000 0.716 443 K HN 0.502 nan 8.250 nan 0.000 0.446 444 E N 0.003 120.236 120.200 0.054 0.000 2.511 444 E HA -0.062 4.287 4.350 -0.002 0.000 0.196 444 E C 0.244 176.929 176.600 0.143 0.000 1.066 444 E CA -0.158 56.298 56.400 0.094 0.000 0.871 444 E CB 0.066 29.771 29.700 0.008 0.000 0.863 444 E HN 0.229 nan 8.360 nan 0.000 0.520 445 H N 0.503 119.652 119.070 0.132 0.000 3.001 445 H HA -0.024 4.531 4.556 -0.002 0.000 0.334 445 H C -1.740 173.595 175.328 0.013 0.000 1.034 445 H CA -1.161 54.903 56.048 0.028 0.000 1.420 445 H CB 1.238 30.961 29.762 -0.064 0.000 1.405 445 H HN -0.050 nan 8.280 nan 0.000 0.593 446 P HA -0.177 nan 4.420 nan 0.000 0.219 446 P C 1.782 179.112 177.300 0.050 0.000 1.146 446 P CA 0.529 63.592 63.100 -0.063 0.000 0.808 446 P CB 0.130 31.730 31.700 -0.165 0.000 0.779 447 L N -1.076 120.235 121.223 0.146 0.000 2.081 447 L HA -0.133 4.205 4.340 -0.002 0.000 0.212 447 L C 1.794 178.591 176.870 -0.121 0.000 1.080 447 L CA 1.847 56.639 54.840 -0.080 0.000 0.754 447 L CB -1.317 40.554 42.059 -0.314 0.000 0.893 447 L HN -0.092 nan 8.230 nan 0.000 0.433 448 F N -0.144 119.916 119.950 0.184 0.000 2.797 448 F HA 0.021 4.546 4.527 -0.002 0.000 0.302 448 F C 2.048 177.912 175.800 0.107 0.000 1.130 448 F CA 0.185 58.274 58.000 0.148 0.000 1.387 448 F CB -0.425 38.748 39.000 0.287 0.000 1.107 448 F HN 0.142 nan 8.300 nan 0.000 0.577 449 K N 1.305 121.834 120.400 0.215 0.000 2.169 449 K HA -0.331 3.988 4.320 -0.002 0.000 0.213 449 K C 1.469 178.135 176.600 0.109 0.000 1.050 449 K CA 2.196 58.564 56.287 0.135 0.000 0.935 449 K CB -0.627 31.916 32.500 0.071 0.000 0.722 449 K HN 0.267 nan 8.250 nan 0.000 0.468 450 K N 0.294 120.753 120.400 0.099 0.000 2.365 450 K HA 0.164 4.483 4.320 -0.002 0.000 0.197 450 K C 0.246 176.863 176.600 0.028 0.000 1.042 450 K CA 0.223 56.545 56.287 0.058 0.000 0.987 450 K CB 0.101 32.633 32.500 0.054 0.000 0.779 450 K HN 0.157 nan 8.250 nan 0.000 0.484 451 L N 1.453 122.679 121.223 0.003 0.000 2.317 451 L HA 0.231 4.570 4.340 -0.002 0.000 0.281 451 L C -0.235 176.506 176.870 -0.215 0.000 1.024 451 L CA -0.919 53.828 54.840 -0.155 0.000 0.810 451 L CB 1.195 43.041 42.059 -0.355 0.000 1.240 451 L HN -0.009 nan 8.230 nan 0.000 0.427 452 N N 2.381 120.966 118.700 -0.191 0.000 2.469 452 N HA 0.140 4.879 4.740 -0.002 0.000 0.239 452 N C 0.499 175.906 175.510 -0.172 0.000 1.053 452 N CA -0.056 52.932 53.050 -0.105 0.000 0.937 452 N CB 0.559 39.019 38.487 -0.047 0.000 1.163 452 N HN 0.395 nan 8.380 nan 0.000 0.509 453 F N 2.189 122.104 119.950 -0.058 0.000 2.216 453 F HA -0.054 4.472 4.527 -0.002 0.000 0.300 453 F C 2.170 177.941 175.800 -0.048 0.000 1.085 453 F CA 0.814 58.761 58.000 -0.089 0.000 1.326 453 F CB 0.288 39.222 39.000 -0.108 0.000 1.027 453 F HN 0.381 nan 8.300 nan 0.000 0.497 454 K N 0.384 120.867 120.400 0.138 0.000 2.026 454 K HA -0.133 4.186 4.320 -0.002 0.000 0.208 454 K C 2.173 178.803 176.600 0.051 0.000 1.048 454 K CA 1.337 57.674 56.287 0.084 0.000 0.929 454 K CB -0.506 32.024 32.500 0.050 0.000 0.713 454 K HN 0.282 nan 8.250 nan 0.000 0.439 455 R N 0.515 121.026 120.500 0.017 0.000 2.066 455 R HA -0.098 4.241 4.340 -0.002 0.000 0.232 455 R C 2.410 178.721 176.300 0.018 0.000 1.131 455 R CA 0.845 56.951 56.100 0.010 0.000 0.955 455 R CB -0.505 29.794 30.300 -0.002 0.000 0.851 455 R HN 0.043 nan 8.270 nan 0.000 0.432 456 L N 0.523 121.726 121.223 -0.033 0.000 2.043 456 L HA -0.102 4.237 4.340 -0.002 0.000 0.212 456 L C 2.138 179.098 176.870 0.150 0.000 1.075 456 L CA 2.130 56.951 54.840 -0.032 0.000 0.752 456 L CB -0.895 40.989 42.059 -0.293 0.000 0.891 456 L HN 0.236 nan 8.230 nan 0.000 0.432 457 G N -1.751 107.145 108.800 0.160 0.000 2.484 457 G HA2 -0.062 3.897 3.960 -0.002 0.000 0.218 457 G HA3 -0.062 3.897 3.960 -0.002 0.000 0.218 457 G C 1.221 176.208 174.900 0.144 0.000 1.130 457 G CA 0.497 45.762 45.100 0.274 0.000 0.784 457 G HN 0.581 nan 8.290 nan 0.000 0.543 458 A N -0.317 122.540 122.820 0.062 0.000 2.460 458 A HA 0.531 4.850 4.320 -0.002 0.000 0.258 458 A C 1.761 179.319 177.584 -0.044 0.000 1.300 458 A CA 0.931 52.963 52.037 -0.008 0.000 0.913 458 A CB -0.400 18.598 19.000 -0.003 0.000 1.031 458 A HN 1.423 nan 8.150 nan 0.000 0.512 459 G N -0.526 108.254 108.800 -0.033 0.000 2.179 459 G HA2 -0.319 3.640 3.960 -0.002 0.000 0.257 459 G HA3 -0.319 3.640 3.960 -0.002 0.000 0.257 459 G C 0.640 175.537 174.900 -0.006 0.000 1.010 459 G CA 0.803 45.839 45.100 -0.106 0.000 0.736 459 G HN 0.465 nan 8.290 nan 0.000 0.513 460 M N -0.640 118.988 119.600 0.047 0.000 2.495 460 M HA 0.348 4.827 4.480 -0.002 0.000 0.237 460 M C 0.761 177.128 176.300 0.111 0.000 1.131 460 M CA 0.606 55.943 55.300 0.061 0.000 1.032 460 M CB 0.352 32.971 32.600 0.031 0.000 1.513 460 M HN 0.162 nan 8.290 nan 0.000 0.488 461 L N 0.853 122.190 121.223 0.189 0.000 2.282 461 L HA 0.321 4.660 4.340 -0.002 0.000 0.288 461 L C 0.246 177.312 176.870 0.327 0.000 1.033 461 L CA -0.504 54.476 54.840 0.233 0.000 0.807 461 L CB 1.261 43.469 42.059 0.249 0.000 1.209 461 L HN 0.091 nan 8.230 nan 0.000 0.423 462 E N 5.005 125.296 120.200 0.153 0.000 2.376 462 E HA 0.177 4.526 4.350 -0.002 0.000 0.266 462 E C -2.235 174.215 176.600 -0.251 0.000 1.009 462 E CA -1.508 54.900 56.400 0.013 0.000 0.902 462 E CB 0.890 30.572 29.700 -0.029 0.000 0.972 462 E HN 0.266 nan 8.360 nan 0.000 0.439 463 P HA 0.056 nan 4.420 nan 0.000 0.272 463 P C -2.278 174.585 177.300 -0.729 0.000 1.223 463 P CA -1.001 61.395 63.100 -1.173 0.000 0.784 463 P CB 0.311 31.563 31.700 -0.748 0.000 0.923 464 P HA 0.009 nan 4.420 nan 0.000 0.219 464 P C -0.115 177.069 177.300 -0.193 0.000 1.150 464 P CA 0.979 63.843 63.100 -0.393 0.000 0.814 464 P CB 0.151 31.617 31.700 -0.391 0.000 0.787 465 F N 0.179 119.909 119.950 -0.367 0.000 2.495 465 F HA 0.469 4.995 4.527 -0.002 0.000 0.327 465 F C 0.084 175.773 175.800 -0.185 0.000 1.103 465 F CA -1.279 56.575 58.000 -0.243 0.000 0.949 465 F CB 1.541 40.393 39.000 -0.247 0.000 1.142 465 F HN -0.450 nan 8.300 nan 0.000 0.457 466 K N 7.912 127.776 120.400 -0.894 0.000 2.358 466 K HA 0.533 4.852 4.320 -0.002 0.000 0.260 466 K C -2.791 173.210 176.600 -0.998 0.000 0.956 466 K CA -1.904 53.959 56.287 -0.708 0.000 0.834 466 K CB 1.483 33.735 32.500 -0.413 0.000 1.102 466 K HN 0.285 nan 8.250 nan 0.000 0.431 467 P HA 0.065 nan 4.420 nan 0.000 0.275 467 P C -0.928 176.268 177.300 -0.173 0.000 1.266 467 P CA -0.385 62.528 63.100 -0.311 0.000 0.793 467 P CB 0.472 32.177 31.700 0.009 0.000 1.074 468 D N 0.984 121.375 120.400 -0.015 0.000 2.390 468 D HA 0.085 4.724 4.640 -0.002 0.000 0.249 468 D C -1.928 174.352 176.300 -0.033 0.000 1.144 468 D CA -0.692 53.300 54.000 -0.014 0.000 0.880 468 D CB 0.072 40.898 40.800 0.044 0.000 1.182 468 D HN 0.132 nan 8.370 nan 0.000 0.451 469 P HA 0.033 nan 4.420 nan 0.000 0.257 469 P C -0.599 176.674 177.300 -0.044 0.000 1.269 469 P CA 0.166 63.230 63.100 -0.060 0.000 1.122 469 P CB 0.052 31.708 31.700 -0.074 0.000 1.285 470 Q N 2.214 121.993 119.800 -0.036 0.000 2.296 470 Q HA 0.522 4.861 4.340 -0.002 0.000 0.257 470 Q C 0.266 176.252 176.000 -0.024 0.000 0.942 470 Q CA -0.419 55.365 55.803 -0.032 0.000 0.939 470 Q CB 0.872 29.585 28.738 -0.042 0.000 1.198 470 Q HN 0.499 nan 8.270 nan 0.000 0.429 471 A N 3.722 126.531 122.820 -0.018 0.000 2.504 471 A HA 0.309 4.628 4.320 -0.002 0.000 0.242 471 A C -0.317 177.292 177.584 0.041 0.000 1.100 471 A CA 0.307 52.336 52.037 -0.014 0.000 0.786 471 A CB 0.320 19.295 19.000 -0.042 0.000 1.050 471 A HN 0.817 nan 8.150 nan 0.000 0.512 472 I N 0.195 120.796 120.570 0.050 0.000 2.680 472 I HA 0.576 4.745 4.170 -0.002 0.000 0.291 472 I C -0.934 175.252 176.117 0.114 0.000 1.244 472 I CA -0.209 61.136 61.300 0.075 0.000 1.042 472 I CB 1.905 39.890 38.000 -0.025 0.000 1.277 472 I HN 0.945 nan 8.210 nan 0.000 0.423 493 P HA -0.121 nan 4.420 nan 0.000 0.215 493 P C 1.406 178.662 177.300 -0.073 0.000 1.153 493 P CA 1.615 64.684 63.100 -0.053 0.000 0.853 493 P CB -0.045 31.636 31.700 -0.032 0.000 0.788 494 T N -0.130 114.379 114.554 -0.075 0.000 2.607 494 T HA -0.178 4.171 4.350 -0.002 0.000 0.267 494 T C 1.304 175.926 174.700 -0.130 0.000 1.049 494 T CA 2.055 64.106 62.100 -0.082 0.000 1.162 494 T CB -1.117 67.701 68.868 -0.084 0.000 0.863 494 T HN 0.159 nan 8.240 nan 0.000 0.424 495 D N 0.526 120.794 120.400 -0.221 0.000 2.117 495 D HA -0.054 4.585 4.640 -0.002 0.000 0.198 495 D C 2.285 178.017 176.300 -0.947 0.000 0.982 495 D CA 0.948 54.653 54.000 -0.492 0.000 0.828 495 D CB -0.442 40.119 40.800 -0.398 0.000 0.967 495 D HN 0.292 nan 8.370 nan 0.000 0.464 496 Q N 0.228 119.723 119.800 -0.509 0.000 2.224 496 Q HA -0.113 4.226 4.340 -0.002 0.000 0.203 496 Q C 1.511 177.423 176.000 -0.147 0.000 0.970 496 Q CA 1.018 56.653 55.803 -0.280 0.000 0.865 496 Q CB 0.022 28.715 28.738 -0.076 0.000 0.922 496 Q HN 0.154 nan 8.270 nan 0.000 0.445 497 D N -0.854 119.475 120.400 -0.117 0.000 2.103 497 D HA -0.173 4.466 4.640 -0.002 0.000 0.199 497 D C 1.560 177.873 176.300 0.021 0.000 0.978 497 D CA 0.802 54.784 54.000 -0.029 0.000 0.829 497 D CB -0.167 40.625 40.800 -0.013 0.000 0.981 497 D HN 0.293 nan 8.370 nan 0.000 0.464 498 F N 0.672 120.527 119.950 -0.159 0.000 2.102 498 F HA -0.161 4.365 4.527 -0.002 0.000 0.298 498 F C 2.088 177.937 175.800 0.081 0.000 1.105 498 F CA 1.472 59.429 58.000 -0.071 0.000 1.239 498 F CB -0.971 37.946 39.000 -0.138 0.000 0.991 498 F HN 0.027 nan 8.300 nan 0.000 0.474 499 Y N 0.167 120.284 120.300 -0.304 0.000 2.224 499 Y HA -0.274 4.275 4.550 -0.002 0.000 0.289 499 Y C 2.714 178.514 175.900 -0.167 0.000 1.146 499 Y CA 0.999 58.870 58.100 -0.381 0.000 1.182 499 Y CB -0.687 37.651 38.460 -0.203 0.000 0.983 499 Y HN 0.188 nan 8.280 nan 0.000 0.524 500 Q N 0.513 120.348 119.800 0.058 0.000 2.079 500 Q HA -0.173 4.166 4.340 -0.002 0.000 0.200 500 Q C 2.093 178.112 176.000 0.032 0.000 0.974 500 Q CA 1.228 57.058 55.803 0.045 0.000 0.840 500 Q CB -0.060 28.696 28.738 0.030 0.000 0.898 500 Q HN 0.391 nan 8.270 nan 0.000 0.430 501 K N -0.416 120.001 120.400 0.028 0.000 2.209 501 K HA -0.150 4.169 4.320 -0.002 0.000 0.204 501 K C 1.639 178.255 176.600 0.027 0.000 1.048 501 K CA 1.020 57.329 56.287 0.036 0.000 0.940 501 K CB -0.033 32.516 32.500 0.082 0.000 0.729 501 K HN 0.149 nan 8.250 nan 0.000 0.451 502 F N 0.720 120.563 119.950 -0.178 0.000 2.147 502 F HA 0.118 4.644 4.527 -0.002 0.000 0.291 502 F C 0.846 176.575 175.800 -0.119 0.000 1.093 502 F CA 0.322 58.204 58.000 -0.197 0.000 1.263 502 F CB 0.112 38.862 39.000 -0.417 0.000 1.036 502 F HN -0.193 nan 8.300 nan 0.000 0.481 503 A N 0.691 123.654 122.820 0.239 0.000 2.990 503 A HA 0.241 4.560 4.320 -0.002 0.000 0.282 503 A C 0.971 178.589 177.584 0.057 0.000 1.688 503 A CA 0.434 52.586 52.037 0.192 0.000 1.391 503 A CB -1.397 17.717 19.000 0.189 0.000 1.112 503 A HN 0.503 nan 8.150 nan 0.000 0.588 504 T N -2.035 112.505 114.554 -0.023 0.000 3.060 504 T HA 0.459 4.808 4.350 -0.002 0.000 0.249 504 T C 1.229 175.910 174.700 -0.032 0.000 1.079 504 T CA 0.946 63.020 62.100 -0.043 0.000 1.013 504 T CB -0.135 68.681 68.868 -0.086 0.000 0.975 504 T HN 2.013 nan 8.240 nan 0.000 0.518 505 G N 1.352 110.168 108.800 0.026 0.000 2.503 505 G HA2 -0.175 3.783 3.960 -0.002 0.000 0.235 505 G HA3 -0.175 3.783 3.960 -0.002 0.000 0.235 505 G C -0.188 174.754 174.900 0.069 0.000 1.179 505 G CA -0.347 44.792 45.100 0.066 0.000 0.944 505 G HN 0.611 nan 8.290 nan 0.000 0.580 506 S N -0.330 115.358 115.700 -0.020 0.000 2.562 506 S HA 0.431 4.900 4.470 -0.002 0.000 0.281 506 S C 0.525 175.007 174.600 -0.198 0.000 1.333 506 S CA 0.048 58.145 58.200 -0.172 0.000 1.052 506 S CB 1.245 64.138 63.200 -0.512 0.000 0.884 506 S HN 1.140 nan 8.310 nan 0.000 0.506 507 V N 6.502 126.295 119.914 -0.201 0.000 2.370 507 V HA 0.200 4.319 4.120 -0.002 0.000 0.279 507 V C -1.592 174.479 176.094 -0.039 0.000 1.029 507 V CA -1.609 60.621 62.300 -0.117 0.000 0.870 507 V CB 1.122 32.881 31.823 -0.107 0.000 0.984 507 V HN 0.648 nan 8.190 nan 0.000 0.451 508 P HA -0.145 nan 4.420 nan 0.000 0.214 508 P C 1.637 179.000 177.300 0.104 0.000 1.163 508 P CA 1.506 64.643 63.100 0.062 0.000 0.889 508 P CB 0.345 32.067 31.700 0.036 0.000 0.790 509 I N -0.752 119.837 120.570 0.032 0.000 2.133 509 I HA -0.143 4.026 4.170 -0.002 0.000 0.238 509 I C -0.516 175.603 176.117 0.003 0.000 1.074 509 I CA 1.738 63.041 61.300 0.005 0.000 1.342 509 I CB -1.949 36.031 38.000 -0.034 0.000 1.053 509 I HN -0.025 nan 8.210 nan 0.000 0.404 510 P HA -0.215 nan 4.420 nan 0.000 0.216 510 P C 1.240 178.553 177.300 0.023 0.000 1.150 510 P CA 1.440 64.542 63.100 0.004 0.000 0.843 510 P CB -0.121 31.575 31.700 -0.007 0.000 0.787 511 W N 0.708 121.914 121.300 -0.157 0.000 2.355 511 W HA -0.175 4.484 4.660 -0.002 0.000 0.309 511 W C 2.333 178.824 176.519 -0.048 0.000 1.206 511 W CA 1.681 58.941 57.345 -0.141 0.000 1.284 511 W CB -0.870 28.492 29.460 -0.162 0.000 1.145 511 W HN -0.035 nan 8.180 nan 0.000 0.502 512 Q N -0.401 119.438 119.800 0.065 0.000 2.119 512 Q HA -0.206 4.133 4.340 -0.002 0.000 0.201 512 Q C 1.915 177.757 176.000 -0.263 0.000 0.972 512 Q CA 1.836 57.556 55.803 -0.140 0.000 0.847 512 Q CB -0.657 28.080 28.738 -0.002 0.000 0.903 512 Q HN 0.493 nan 8.270 nan 0.000 0.433 513 N N 0.531 119.132 118.700 -0.165 0.000 2.104 513 N HA -0.226 4.513 4.740 -0.002 0.000 0.190 513 N C 1.747 177.151 175.510 -0.178 0.000 1.024 513 N CA 1.156 54.108 53.050 -0.164 0.000 0.853 513 N CB 0.006 38.430 38.487 -0.105 0.000 1.008 513 N HN 0.262 nan 8.380 nan 0.000 0.424 514 E N 0.445 120.541 120.200 -0.172 0.000 2.038 514 E HA -0.253 4.096 4.350 -0.002 0.000 0.195 514 E C 1.772 178.243 176.600 -0.216 0.000 1.000 514 E CA 1.180 57.496 56.400 -0.140 0.000 0.803 514 E CB 0.071 29.739 29.700 -0.054 0.000 0.750 514 E HN 0.258 nan 8.360 nan 0.000 0.448 515 M N 0.438 119.809 119.600 -0.381 0.000 2.106 515 M HA -0.160 4.319 4.480 -0.002 0.000 0.259 515 M C 2.406 178.601 176.300 -0.176 0.000 1.068 515 M CA 1.026 56.138 55.300 -0.314 0.000 1.100 515 M CB -0.873 31.431 32.600 -0.493 0.000 1.351 515 M HN 0.132 nan 8.290 nan 0.000 0.404 516 V N 0.073 119.851 119.914 -0.226 0.000 2.323 516 V HA -0.223 3.896 4.120 -0.002 0.000 0.244 516 V C 2.203 178.246 176.094 -0.086 0.000 1.041 516 V CA 1.611 63.822 62.300 -0.148 0.000 1.025 516 V CB -0.748 30.933 31.823 -0.236 0.000 0.656 516 V HN 0.472 nan 8.190 nan 0.000 0.451 517 E N 0.683 120.817 120.200 -0.110 0.000 2.077 517 E HA -0.204 4.145 4.350 -0.002 0.000 0.193 517 E C 2.193 178.746 176.600 -0.078 0.000 0.989 517 E CA 1.887 58.234 56.400 -0.089 0.000 0.800 517 E CB -0.331 29.309 29.700 -0.100 0.000 0.746 517 E HN 0.784 nan 8.360 nan 0.000 0.452 518 T N -2.095 112.404 114.554 -0.092 0.000 3.118 518 T HA 0.018 4.367 4.350 -0.002 0.000 0.260 518 T C 0.584 175.220 174.700 -0.106 0.000 1.139 518 T CA 0.640 62.675 62.100 -0.109 0.000 1.085 518 T CB -0.038 68.752 68.868 -0.130 0.000 0.934 518 T HN 0.213 nan 8.240 nan 0.000 0.518 519 E N -1.505 118.667 120.200 -0.046 0.000 3.763 519 E HA -0.208 4.141 4.350 -0.002 0.000 0.319 519 E C 1.036 177.669 176.600 0.056 0.000 0.804 519 E CA 0.411 56.818 56.400 0.012 0.000 1.196 519 E CB -2.289 27.408 29.700 -0.005 0.000 1.607 519 E HN 0.692 nan 8.360 nan 0.000 0.431 520 C N -0.460 118.866 119.300 0.045 0.000 2.440 520 C HA -0.118 4.341 4.460 -0.002 0.000 0.278 520 C C 2.155 177.371 174.990 0.377 0.000 1.295 520 C CA 0.941 60.096 59.018 0.228 0.000 1.738 520 C CB -0.963 26.910 27.740 0.223 0.000 1.987 520 C HN 0.581 nan 8.230 nan 0.000 0.492 521 F N 2.029 122.008 119.950 0.050 0.000 2.046 521 F HA -0.237 4.289 4.527 -0.002 0.000 0.297 521 F C 2.620 178.518 175.800 0.162 0.000 1.123 521 F CA 2.398 60.360 58.000 -0.064 0.000 1.199 521 F CB -0.795 38.001 39.000 -0.340 0.000 0.972 521 F HN 0.116 nan 8.300 nan 0.000 0.474 522 Q N 0.702 120.578 119.800 0.126 0.000 2.135 522 Q HA -0.214 4.125 4.340 -0.002 0.000 0.204 522 Q C 1.989 178.033 176.000 0.075 0.000 0.981 522 Q CA 2.296 58.132 55.803 0.055 0.000 0.856 522 Q CB -0.387 28.427 28.738 0.127 0.000 0.902 522 Q HN 0.651 nan 8.270 nan 0.000 0.425 523 E N -0.927 119.374 120.200 0.168 0.000 2.112 523 E HA -0.031 4.318 4.350 -0.002 0.000 0.190 523 E C 1.706 178.424 176.600 0.197 0.000 0.979 523 E CA 0.862 57.389 56.400 0.210 0.000 0.814 523 E CB 0.105 30.001 29.700 0.328 0.000 0.762 523 E HN 0.349 nan 8.360 nan 0.000 0.460 524 L N 0.503 121.880 121.223 0.256 0.000 2.477 524 L HA 0.069 4.408 4.340 -0.002 0.000 0.220 524 L C 2.029 179.110 176.870 0.352 0.000 1.106 524 L CA 0.148 55.109 54.840 0.202 0.000 0.851 524 L CB -0.001 42.126 42.059 0.113 0.000 0.994 524 L HN 0.078 nan 8.230 nan 0.000 0.462 525 N N 0.058 118.936 118.700 0.296 0.000 2.207 525 N HA -0.091 4.648 4.740 -0.002 0.000 0.182 525 N C 0.868 176.481 175.510 0.172 0.000 1.020 525 N CA 0.229 53.425 53.050 0.243 0.000 0.858 525 N CB 0.225 38.434 38.487 -0.462 0.000 0.991 525 N HN -0.024 nan 8.380 nan 0.000 0.427 526 V N 0.117 120.098 119.914 0.112 0.000 3.388 526 V HA 0.054 4.173 4.120 -0.002 0.000 0.301 526 V C -0.355 175.890 176.094 0.252 0.000 1.160 526 V CA 0.789 63.184 62.300 0.158 0.000 1.277 526 V CB -0.016 31.878 31.823 0.118 0.000 1.018 526 V HN 0.280 nan 8.190 nan 0.000 0.504 527 F N 3.137 123.109 119.950 0.036 0.000 2.669 527 F HA 0.580 5.106 4.527 -0.002 0.000 0.315 527 F C 0.269 176.077 175.800 0.013 0.000 1.109 527 F CA 0.066 58.077 58.000 0.018 0.000 1.028 527 F CB 1.229 40.224 39.000 -0.008 0.000 1.287 527 F HN 1.117 nan 8.300 nan 0.000 0.452 528 G N 4.953 113.534 108.800 -0.364 0.000 2.324 528 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.292 528 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.292 528 G C -0.300 174.581 174.900 -0.031 0.000 1.079 528 G CA 0.565 45.546 45.100 -0.199 0.000 1.026 528 G HN 0.917 nan 8.290 nan 0.000 0.506 529 L N -1.899 119.297 121.223 -0.045 0.000 3.128 529 L HA 0.243 4.582 4.340 -0.002 0.000 0.277 529 L C 1.876 178.729 176.870 -0.028 0.000 1.171 529 L CA 0.433 55.267 54.840 -0.010 0.000 1.008 529 L CB 0.458 42.532 42.059 0.024 0.000 1.442 529 L HN 0.189 nan 8.230 nan 0.000 0.584 530 D N -0.128 120.237 120.400 -0.058 0.000 2.202 530 D HA 0.010 4.649 4.640 -0.002 0.000 0.214 530 D C 1.729 177.996 176.300 -0.055 0.000 0.967 530 D CA 1.313 55.281 54.000 -0.053 0.000 0.871 530 D CB 0.162 40.922 40.800 -0.066 0.000 1.020 530 D HN 0.186 nan 8.370 nan 0.000 0.474 531 G N -0.294 108.463 108.800 -0.073 0.000 3.609 531 G HA2 0.116 4.075 3.960 -0.002 0.000 0.280 531 G HA3 0.116 4.075 3.960 -0.002 0.000 0.280 531 G C 1.041 175.910 174.900 -0.052 0.000 1.155 531 G CA 0.264 45.328 45.100 -0.060 0.000 0.876 531 G HN 0.241 nan 8.290 nan 0.000 0.535 532 S N -0.495 115.178 115.700 -0.045 0.000 2.421 532 S HA 0.041 4.510 4.470 -0.002 0.000 0.224 532 S C 0.941 175.529 174.600 -0.019 0.000 1.035 532 S CA 0.023 58.203 58.200 -0.033 0.000 0.953 532 S CB -0.033 63.151 63.200 -0.027 0.000 0.810 532 S HN -0.003 nan 8.310 nan 0.000 0.497 533 V N 5.547 125.452 119.914 -0.015 0.000 2.425 533 V HA 0.214 4.333 4.120 -0.002 0.000 0.276 533 V C -1.733 174.354 176.094 -0.012 0.000 1.017 533 V CA -1.520 60.774 62.300 -0.009 0.000 1.062 533 V CB -0.828 30.991 31.823 -0.006 0.000 0.997 533 V HN 0.397 nan 8.190 nan 0.000 0.476 534 P HA 0.170 nan 4.420 nan 0.000 0.270 534 P C -1.744 175.549 177.300 -0.011 0.000 1.221 534 P CA -0.719 62.374 63.100 -0.011 0.000 0.788 534 P CB -0.593 31.102 31.700 -0.008 0.000 0.904 535 P HA 0.000 nan 4.420 nan 0.000 0.216 535 P CA 0.000 63.093 63.100 -0.012 0.000 0.800 535 P CB 0.000 31.694 31.700 -0.010 0.000 0.726