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 1ycd_1_B DATA FIRST_RESID 4 DATA SEQUENCE QIPKLLFLHG FLQNGKVFSE KSSGIRKLLK KANVQCDYID APVLLEKKDL DATA SEQUENCE PFEMDDEKWQ ATLDADVNRA WFYHSEISHE LDISEGLKSV VDHIKANGPY DATA SEQUENCE DGIVGLSQGA ALSSIITNKI SELVPDHPQF KVSVVISGYS FTEPDPEHPG DATA SEQUENCE ELRITEKFRD SFAVKPDMKT KMIFIYGASD QAVPSVRSKY LYDIYLKAQN DATA SEQUENCE GNKEKVLAYE HPGGHMVPNK KDIIRPIVEQ ITSSLQEA 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 175.991 176.000 -0.015 0.000 1.003 4 Q CA 0.000 55.791 55.803 -0.020 0.000 1.022 4 Q CB 0.000 28.718 28.738 -0.034 0.000 1.108 5 I N 0.613 121.179 120.570 -0.007 0.000 3.138 5 I HA 0.688 4.864 4.170 0.011 0.000 0.288 5 I C -1.863 174.257 176.117 0.004 0.000 1.148 5 I CA -2.247 59.053 61.300 0.001 0.000 1.315 5 I CB 0.298 38.303 38.000 0.008 0.000 1.426 5 I HN 0.456 nan 8.210 nan 0.000 0.615 6 P HA 0.126 nan 4.420 nan 0.000 0.267 6 P C -1.368 175.960 177.300 0.046 0.000 1.200 6 P CA 0.122 63.239 63.100 0.027 0.000 0.772 6 P CB 0.357 32.077 31.700 0.033 0.000 0.855 7 K N 2.227 122.666 120.400 0.065 0.000 2.345 7 K HA 0.567 4.894 4.320 0.011 0.000 0.255 7 K C -0.750 176.012 176.600 0.271 0.000 0.934 7 K CA -0.574 55.790 56.287 0.127 0.000 0.801 7 K CB 1.451 33.937 32.500 -0.023 0.000 1.137 7 K HN 0.352 nan 8.250 nan 0.000 0.424 8 L N 3.287 124.685 121.223 0.291 0.000 2.346 8 L HA 0.514 4.860 4.340 0.011 0.000 0.274 8 L C -1.089 175.882 176.870 0.168 0.000 1.007 8 L CA -1.305 53.641 54.840 0.176 0.000 0.818 8 L CB 1.470 43.574 42.059 0.074 0.000 1.284 8 L HN 0.362 nan 8.230 nan 0.000 0.424 9 L N 2.328 123.410 121.223 -0.235 0.000 2.307 9 L HA 0.544 4.891 4.340 0.011 0.000 0.284 9 L C -1.252 175.400 176.870 -0.362 0.000 1.023 9 L CA 0.212 54.796 54.840 -0.426 0.000 0.810 9 L CB 1.087 42.564 42.059 -0.971 0.000 1.231 9 L HN 0.233 nan 8.230 nan 0.000 0.423 10 F N 5.604 125.316 119.950 -0.396 0.000 2.444 10 F HA 0.532 5.065 4.527 0.010 0.000 0.342 10 F C -0.412 175.443 175.800 0.092 0.000 1.121 10 F CA -0.623 57.241 58.000 -0.227 0.000 0.997 10 F CB 1.396 39.958 39.000 -0.730 0.000 1.130 10 F HN 0.199 nan 8.300 nan 0.000 0.454 11 L N 4.561 125.935 121.223 0.252 0.000 2.319 11 L HA 0.399 4.745 4.340 0.011 0.000 0.281 11 L C -0.116 176.787 176.870 0.055 0.000 1.005 11 L CA -1.070 53.844 54.840 0.124 0.000 0.828 11 L CB 0.966 42.750 42.059 -0.460 0.000 1.227 11 L HN 0.677 nan 8.230 nan 0.000 0.415 12 H N 1.235 120.445 119.070 0.234 0.000 2.598 12 H HA 0.602 5.164 4.556 0.010 0.000 0.371 12 H C 0.424 175.723 175.328 -0.048 0.000 1.468 12 H CA -0.210 55.618 56.048 -0.367 0.000 1.454 12 H CB 0.503 30.228 29.762 -0.062 0.000 1.579 12 H HN 0.546 nan 8.280 nan 0.000 0.611 13 G N -0.982 107.855 108.800 0.060 0.000 2.537 13 G HA2 0.289 4.256 3.960 0.011 0.000 0.297 13 G HA3 0.289 4.256 3.960 0.011 0.000 0.297 13 G C -1.066 174.033 174.900 0.332 0.000 1.310 13 G CA -1.011 44.216 45.100 0.212 0.000 1.027 13 G HN 0.649 nan 8.290 nan 0.000 0.505 14 F N -0.328 119.714 119.950 0.153 0.000 2.608 14 F HA 0.184 4.718 4.527 0.012 0.000 0.380 14 F C 1.024 176.905 175.800 0.135 0.000 1.083 14 F CA 0.168 58.231 58.000 0.105 0.000 1.266 14 F CB 0.439 39.504 39.000 0.108 0.000 1.076 14 F HN 0.337 nan 8.300 nan 0.000 0.574 15 L N 3.414 124.417 121.223 -0.367 0.000 3.717 15 L HA -0.307 4.039 4.340 0.011 0.000 0.411 15 L C -0.533 176.278 176.870 -0.098 0.000 1.233 15 L CA 1.194 55.913 54.840 -0.201 0.000 0.917 15 L CB -1.465 40.636 42.059 0.070 0.000 1.902 15 L HN 0.841 nan 8.230 nan 0.000 0.894 16 Q N -0.600 119.097 119.800 -0.171 0.000 3.022 16 Q HA 0.753 5.099 4.340 0.011 0.000 0.313 16 Q C -0.368 175.190 176.000 -0.737 0.000 1.018 16 Q CA -0.479 55.146 55.803 -0.296 0.000 0.799 16 Q CB 1.702 30.346 28.738 -0.157 0.000 1.498 16 Q HN 0.405 nan 8.270 nan 0.000 0.494 17 N N -2.120 116.142 118.700 -0.732 0.000 2.972 17 N HA 0.272 5.019 4.740 0.011 0.000 0.262 17 N C 0.494 175.798 175.510 -0.342 0.000 1.478 17 N CA -0.140 52.435 53.050 -0.791 0.000 0.841 17 N CB 0.077 38.349 38.487 -0.358 0.000 1.512 17 N HN 0.557 nan 8.380 nan 0.000 0.548 18 G N 0.077 108.866 108.800 -0.018 0.000 2.440 18 G HA2 -0.333 3.634 3.960 0.011 0.000 0.218 18 G HA3 -0.333 3.634 3.960 0.011 0.000 0.218 18 G C 1.121 176.038 174.900 0.028 0.000 1.154 18 G CA 1.299 46.538 45.100 0.231 0.000 0.767 18 G HN 0.743 nan 8.290 nan 0.000 0.552 19 K N -0.014 120.342 120.400 -0.073 0.000 2.032 19 K HA -0.064 4.262 4.320 0.011 0.000 0.209 19 K C 2.553 179.066 176.600 -0.144 0.000 1.048 19 K CA 1.515 57.715 56.287 -0.146 0.000 0.927 19 K CB -0.315 32.115 32.500 -0.116 0.000 0.712 19 K HN 0.182 nan 8.250 nan 0.000 0.441 20 V N 1.068 120.930 119.914 -0.088 0.000 2.427 20 V HA -0.215 3.911 4.120 0.011 0.000 0.248 20 V C 2.023 178.158 176.094 0.067 0.000 1.051 20 V CA 1.869 64.144 62.300 -0.041 0.000 1.048 20 V CB -0.531 31.259 31.823 -0.055 0.000 0.666 20 V HN 0.367 nan 8.190 nan 0.000 0.456 21 F N 0.292 120.208 119.950 -0.056 0.000 2.186 21 F HA -0.208 4.325 4.527 0.010 0.000 0.299 21 F C 2.743 178.501 175.800 -0.070 0.000 1.090 21 F CA 1.276 59.320 58.000 0.073 0.000 1.307 21 F CB 0.022 39.214 39.000 0.319 0.000 1.019 21 F HN 0.183 nan 8.300 nan 0.000 0.489 22 S N 0.297 115.692 115.700 -0.509 0.000 2.370 22 S HA -0.256 4.221 4.470 0.011 0.000 0.226 22 S C 1.752 176.071 174.600 -0.469 0.000 1.033 22 S CA 1.963 59.533 58.200 -1.050 0.000 1.011 22 S CB -0.389 62.123 63.200 -1.147 0.000 0.852 22 S HN 0.564 nan 8.310 nan 0.000 0.457 23 E N 0.362 120.402 120.200 -0.267 0.000 2.051 23 E HA -0.099 4.257 4.350 0.011 0.000 0.192 23 E C 2.273 178.816 176.600 -0.096 0.000 0.991 23 E CA 1.047 57.353 56.400 -0.156 0.000 0.799 23 E CB -0.038 29.598 29.700 -0.106 0.000 0.748 23 E HN 0.316 nan 8.360 nan 0.000 0.449 24 K N 0.551 120.935 120.400 -0.026 0.000 2.209 24 K HA -0.052 4.275 4.320 0.011 0.000 0.204 24 K C 1.928 178.531 176.600 0.005 0.000 1.048 24 K CA 1.111 57.419 56.287 0.036 0.000 0.940 24 K CB -0.100 32.496 32.500 0.159 0.000 0.729 24 K HN 0.129 nan 8.250 nan 0.000 0.451 25 S N 0.065 115.719 115.700 -0.077 0.000 2.582 25 S HA 0.039 4.515 4.470 0.011 0.000 0.234 25 S C 1.590 176.114 174.600 -0.126 0.000 0.961 25 S CA 0.194 58.331 58.200 -0.105 0.000 0.953 25 S CB 0.099 63.179 63.200 -0.201 0.000 0.800 25 S HN 0.215 nan 8.310 nan 0.000 0.471 26 S N 1.691 117.314 115.700 -0.129 0.000 2.383 26 S HA -0.061 4.415 4.470 0.011 0.000 0.229 26 S C 1.985 176.533 174.600 -0.086 0.000 1.030 26 S CA 1.261 59.386 58.200 -0.125 0.000 1.002 26 S CB -1.405 61.728 63.200 -0.112 0.000 0.829 26 S HN 0.626 nan 8.310 nan 0.000 0.467 27 G N 1.854 110.613 108.800 -0.068 0.000 2.433 27 G HA2 -0.046 3.920 3.960 0.011 0.000 0.216 27 G HA3 -0.046 3.920 3.960 0.011 0.000 0.216 27 G C 1.432 176.303 174.900 -0.048 0.000 1.186 27 G CA 0.916 45.983 45.100 -0.054 0.000 0.779 27 G HN 0.553 nan 8.290 nan 0.000 0.543 28 I N 0.148 120.693 120.570 -0.042 0.000 2.179 28 I HA -0.160 4.017 4.170 0.011 0.000 0.242 28 I C 2.846 178.957 176.117 -0.011 0.000 1.088 28 I CA 1.297 62.585 61.300 -0.019 0.000 1.357 28 I CB -0.202 37.806 38.000 0.014 0.000 1.051 28 I HN 0.110 nan 8.210 nan 0.000 0.409 29 R N 1.307 121.784 120.500 -0.040 0.000 2.096 29 R HA -0.237 4.110 4.340 0.011 0.000 0.235 29 R C 2.338 178.612 176.300 -0.044 0.000 1.127 29 R CA 1.713 57.777 56.100 -0.060 0.000 0.968 29 R CB -0.148 30.075 30.300 -0.128 0.000 0.861 29 R HN 0.235 nan 8.270 nan 0.000 0.440 30 K N 0.530 120.901 120.400 -0.049 0.000 2.026 30 K HA -0.151 4.176 4.320 0.011 0.000 0.208 30 K C 2.101 178.685 176.600 -0.027 0.000 1.048 30 K CA 1.554 57.817 56.287 -0.040 0.000 0.929 30 K CB -0.134 32.340 32.500 -0.043 0.000 0.713 30 K HN 0.210 nan 8.250 nan 0.000 0.439 31 L N 0.929 122.137 121.223 -0.025 0.000 2.046 31 L HA -0.212 4.135 4.340 0.011 0.000 0.208 31 L C 2.465 179.329 176.870 -0.010 0.000 1.077 31 L CA 1.064 55.893 54.840 -0.019 0.000 0.747 31 L CB -0.386 41.658 42.059 -0.025 0.000 0.896 31 L HN 0.244 nan 8.230 nan 0.000 0.432 32 L N -0.476 120.746 121.223 -0.001 0.000 2.027 32 L HA -0.210 4.137 4.340 0.011 0.000 0.206 32 L C 2.661 179.538 176.870 0.011 0.000 1.074 32 L CA 1.381 56.230 54.840 0.015 0.000 0.745 32 L CB -0.419 41.668 42.059 0.047 0.000 0.898 32 L HN 0.190 nan 8.230 nan 0.000 0.433 33 K N -0.055 120.346 120.400 0.001 0.000 2.097 33 K HA -0.227 4.099 4.320 0.011 0.000 0.206 33 K C 2.135 178.733 176.600 -0.003 0.000 1.049 33 K CA 1.122 57.408 56.287 -0.001 0.000 0.933 33 K CB -0.074 32.419 32.500 -0.012 0.000 0.717 33 K HN -0.022 nan 8.250 nan 0.000 0.442 34 K N 1.399 121.795 120.400 -0.007 0.000 2.097 34 K HA -0.071 4.255 4.320 0.011 0.000 0.206 34 K C 1.403 178.001 176.600 -0.003 0.000 1.049 34 K CA 1.433 57.716 56.287 -0.007 0.000 0.933 34 K CB -0.183 32.311 32.500 -0.010 0.000 0.717 34 K HN 0.104 nan 8.250 nan 0.000 0.442 35 A N 0.616 123.436 122.820 -0.000 0.000 2.302 35 A HA 0.125 4.452 4.320 0.011 0.000 0.219 35 A C -0.383 177.205 177.584 0.007 0.000 1.243 35 A CA 0.166 52.205 52.037 0.003 0.000 0.856 35 A CB -0.577 18.424 19.000 0.003 0.000 0.893 35 A HN 0.515 nan 8.150 nan 0.000 0.491 36 N N -0.841 117.863 118.700 0.007 0.000 2.746 36 N HA -0.125 4.622 4.740 0.011 0.000 0.250 36 N C -0.717 174.803 175.510 0.016 0.000 1.055 36 N CA 1.040 54.095 53.050 0.009 0.000 0.699 36 N CB -1.458 37.033 38.487 0.006 0.000 0.919 36 N HN 0.251 nan 8.380 nan 0.000 0.548 37 V N 0.675 120.603 119.914 0.023 0.000 2.540 37 V HA 0.281 4.407 4.120 0.011 0.000 0.302 37 V C 0.525 176.648 176.094 0.048 0.000 1.035 37 V CA -0.707 61.616 62.300 0.038 0.000 0.873 37 V CB 2.381 34.231 31.823 0.045 0.000 0.992 37 V HN 0.236 nan 8.190 nan 0.000 0.428 38 Q N 2.881 122.718 119.800 0.062 0.000 2.256 38 Q HA 0.399 4.746 4.340 0.011 0.000 0.254 38 Q C -1.289 174.779 176.000 0.114 0.000 0.916 38 Q CA -0.390 55.457 55.803 0.073 0.000 0.932 38 Q CB 1.180 29.960 28.738 0.069 0.000 1.207 38 Q HN 0.838 nan 8.270 nan 0.000 0.426 39 C N 4.457 123.802 119.300 0.076 0.000 2.293 39 C HA 0.420 4.886 4.460 0.011 0.000 0.323 39 C C -0.975 173.990 174.990 -0.042 0.000 1.240 39 C CA -1.044 57.979 59.018 0.007 0.000 1.497 39 C CB 0.163 27.748 27.740 -0.260 0.000 2.171 39 C HN 0.762 nan 8.230 nan 0.000 0.465 40 D N 1.797 122.228 120.400 0.051 0.000 2.198 40 D HA 0.418 5.065 4.640 0.011 0.000 0.245 40 D C -0.739 175.514 176.300 -0.079 0.000 1.079 40 D CA 0.127 54.197 54.000 0.116 0.000 0.854 40 D CB 0.775 41.772 40.800 0.328 0.000 1.148 40 D HN 0.494 nan 8.370 nan 0.000 0.456 41 Y N 1.394 121.733 120.300 0.064 0.000 2.364 41 Y HA 0.473 5.029 4.550 0.010 0.000 0.340 41 Y C 0.547 176.502 175.900 0.092 0.000 0.975 41 Y CA -1.046 57.115 58.100 0.101 0.000 1.089 41 Y CB 1.300 39.781 38.460 0.035 0.000 1.192 41 Y HN 0.239 nan 8.280 nan 0.000 0.454 42 I N -1.354 119.375 120.570 0.266 0.000 3.002 42 I HA 0.686 4.862 4.170 0.011 0.000 0.310 42 I C -1.224 175.072 176.117 0.299 0.000 1.087 42 I CA -1.212 60.190 61.300 0.170 0.000 1.017 42 I CB 2.346 40.313 38.000 -0.054 0.000 1.226 42 I HN 0.291 nan 8.210 nan 0.000 0.443 43 D N 2.881 123.376 120.400 0.159 0.000 2.168 43 D HA 0.538 5.184 4.640 0.011 0.000 0.246 43 D C -0.102 176.068 176.300 -0.216 0.000 1.050 43 D CA -0.019 54.028 54.000 0.078 0.000 0.857 43 D CB 2.108 42.904 40.800 -0.007 0.000 1.169 43 D HN 0.807 nan 8.370 nan 0.000 0.453 44 A N 3.434 125.898 122.820 -0.594 0.000 2.425 44 A HA 0.338 4.664 4.320 0.011 0.000 0.249 44 A C -1.379 175.865 177.584 -0.567 0.000 1.084 44 A CA -0.763 50.405 52.037 -1.448 0.000 0.781 44 A CB 0.351 18.088 19.000 -2.105 0.000 1.019 44 A HN 0.396 nan 8.150 nan 0.000 0.490 45 P HA 0.023 nan 4.420 nan 0.000 0.230 45 P C 0.061 177.274 177.300 -0.144 0.000 1.168 45 P CA 0.481 63.492 63.100 -0.149 0.000 0.793 45 P CB -0.011 31.677 31.700 -0.020 0.000 0.851 46 V N 2.561 122.348 119.914 -0.213 0.000 2.405 46 V HA 0.088 4.214 4.120 0.011 0.000 0.264 46 V C 0.748 176.716 176.094 -0.210 0.000 1.048 46 V CA -0.207 61.951 62.300 -0.237 0.000 0.966 46 V CB 0.226 31.801 31.823 -0.412 0.000 1.015 46 V HN -0.032 nan 8.190 nan 0.000 0.477 47 L N 6.627 127.787 121.223 -0.105 0.000 2.281 47 L HA 0.432 4.778 4.340 0.011 0.000 0.285 47 L C -0.084 176.812 176.870 0.044 0.000 1.074 47 L CA -0.171 54.639 54.840 -0.050 0.000 0.817 47 L CB 0.863 42.913 42.059 -0.015 0.000 1.168 47 L HN 0.458 nan 8.230 nan 0.000 0.434 48 L N 3.616 124.876 121.223 0.062 0.000 2.375 48 L HA 0.339 4.686 4.340 0.011 0.000 0.271 48 L C 0.356 177.435 176.870 0.349 0.000 1.107 48 L CA -0.377 54.582 54.840 0.199 0.000 0.806 48 L CB 0.856 42.997 42.059 0.136 0.000 1.146 48 L HN 0.598 nan 8.230 nan 0.000 0.447 49 E N 1.153 121.500 120.200 0.244 0.000 2.239 49 E HA 0.177 4.533 4.350 0.011 0.000 0.261 49 E C 0.125 176.508 176.600 -0.360 0.000 1.016 49 E CA -0.774 55.705 56.400 0.131 0.000 0.882 49 E CB 1.736 31.466 29.700 0.050 0.000 1.190 49 E HN 0.400 nan 8.360 nan 0.000 0.415 50 K N 1.282 121.110 120.400 -0.953 0.000 2.152 50 K HA -0.196 4.131 4.320 0.011 0.000 0.206 50 K C 1.788 178.011 176.600 -0.629 0.000 1.048 50 K CA 1.710 57.145 56.287 -1.420 0.000 0.933 50 K CB 0.027 31.666 32.500 -1.436 0.000 0.721 50 K HN 0.362 nan 8.250 nan 0.000 0.447 51 K N -0.356 119.817 120.400 -0.378 0.000 2.283 51 K HA -0.099 4.227 4.320 0.011 0.000 0.202 51 K C 0.794 177.299 176.600 -0.157 0.000 1.048 51 K CA 1.540 57.692 56.287 -0.225 0.000 0.948 51 K CB 0.149 32.554 32.500 -0.158 0.000 0.742 51 K HN 0.055 nan 8.250 nan 0.000 0.458 52 D N 1.211 121.542 120.400 -0.114 0.000 2.363 52 D HA 0.035 4.682 4.640 0.011 0.000 0.220 52 D C 0.302 176.631 176.300 0.048 0.000 0.994 52 D CA 0.411 54.431 54.000 0.033 0.000 0.890 52 D CB 0.103 41.030 40.800 0.211 0.000 0.906 52 D HN 0.252 nan 8.370 nan 0.000 0.530 53 L N 2.590 123.732 121.223 -0.134 0.000 2.319 53 L HA 0.128 4.474 4.340 0.011 0.000 0.280 53 L C -0.948 175.674 176.870 -0.413 0.000 1.099 53 L CA -1.225 53.414 54.840 -0.334 0.000 0.828 53 L CB 0.907 42.663 42.059 -0.505 0.000 1.150 53 L HN -0.189 nan 8.230 nan 0.000 0.442 54 P HA -0.042 nan 4.420 nan 0.000 0.236 54 P C -0.249 176.930 177.300 -0.202 0.000 1.177 54 P CA 0.698 63.609 63.100 -0.314 0.000 0.773 54 P CB 0.063 31.524 31.700 -0.398 0.000 0.878 55 F N -1.535 118.382 119.950 -0.056 0.000 2.575 55 F HA 0.672 5.205 4.527 0.011 0.000 0.330 55 F C 0.243 176.037 175.800 -0.010 0.000 1.056 55 F CA -2.096 55.882 58.000 -0.036 0.000 0.964 55 F CB 0.384 39.363 39.000 -0.035 0.000 1.258 55 F HN -0.411 nan 8.300 nan 0.000 0.484 56 E N 2.111 122.453 120.200 0.237 0.000 2.360 56 E HA 0.269 4.626 4.350 0.011 0.000 0.269 56 E C -0.949 175.775 176.600 0.208 0.000 1.022 56 E CA 0.036 56.520 56.400 0.141 0.000 0.887 56 E CB 1.469 31.221 29.700 0.087 0.000 0.990 56 E HN 0.807 nan 8.360 nan 0.000 0.426 57 M N 2.453 122.135 119.600 0.137 0.000 2.421 57 M HA 0.209 4.695 4.480 0.011 0.000 0.287 57 M C -1.162 175.206 176.300 0.112 0.000 1.183 57 M CA -0.756 54.645 55.300 0.168 0.000 0.916 57 M CB 2.006 34.761 32.600 0.258 0.000 1.701 57 M HN 0.191 nan 8.290 nan 0.000 0.470 58 D N 2.140 122.613 120.400 0.122 0.000 2.390 58 D HA -0.000 4.646 4.640 0.011 0.000 0.236 58 D C 0.186 176.572 176.300 0.142 0.000 1.189 58 D CA 0.574 54.637 54.000 0.105 0.000 0.887 58 D CB 0.928 41.784 40.800 0.095 0.000 1.198 58 D HN 0.595 nan 8.370 nan 0.000 0.444 59 D N 0.312 120.779 120.400 0.113 0.000 2.178 59 D HA -0.126 4.521 4.640 0.011 0.000 0.202 59 D C 1.663 178.062 176.300 0.166 0.000 0.974 59 D CA 0.873 54.962 54.000 0.149 0.000 0.841 59 D CB 0.158 41.014 40.800 0.093 0.000 0.953 59 D HN 0.545 nan 8.370 nan 0.000 0.478 60 E N 0.258 120.526 120.200 0.112 0.000 2.047 60 E HA -0.176 4.181 4.350 0.011 0.000 0.191 60 E C 1.896 178.547 176.600 0.086 0.000 0.987 60 E CA 0.791 57.240 56.400 0.081 0.000 0.799 60 E CB 0.186 29.919 29.700 0.055 0.000 0.752 60 E HN -0.081 nan 8.360 nan 0.000 0.449 61 K N 0.597 121.065 120.400 0.113 0.000 2.097 61 K HA -0.167 4.159 4.320 0.011 0.000 0.206 61 K C 1.915 178.608 176.600 0.155 0.000 1.049 61 K CA 1.050 57.407 56.287 0.116 0.000 0.933 61 K CB -0.506 32.075 32.500 0.136 0.000 0.717 61 K HN 0.457 nan 8.250 nan 0.000 0.442 62 W N 1.752 123.068 121.300 0.025 0.000 2.363 62 W HA -0.252 4.414 4.660 0.010 0.000 0.296 62 W C 1.824 178.344 176.519 0.002 0.000 1.212 62 W CA 1.535 58.889 57.345 0.016 0.000 1.260 62 W CB 0.105 29.573 29.460 0.013 0.000 1.131 62 W HN 0.210 nan 8.180 nan 0.000 0.530 63 Q N 1.157 120.945 119.800 -0.019 0.000 2.050 63 Q HA -0.134 4.212 4.340 0.011 0.000 0.202 63 Q C 2.312 178.204 176.000 -0.180 0.000 0.980 63 Q CA 2.933 58.662 55.803 -0.123 0.000 0.840 63 Q CB -0.925 27.805 28.738 -0.014 0.000 0.898 63 Q HN 0.171 nan 8.270 nan 0.000 0.424 64 A N -0.792 121.961 122.820 -0.112 0.000 1.933 64 A HA -0.163 4.164 4.320 0.011 0.000 0.218 64 A C 2.272 179.753 177.584 -0.173 0.000 1.175 64 A CA 1.893 53.864 52.037 -0.109 0.000 0.628 64 A CB -1.014 17.954 19.000 -0.053 0.000 0.814 64 A HN 0.502 nan 8.150 nan 0.000 0.444 65 T N 0.738 115.152 114.554 -0.232 0.000 2.652 65 T HA -0.146 4.210 4.350 0.011 0.000 0.267 65 T C 1.821 176.252 174.700 -0.449 0.000 1.039 65 T CA 1.610 63.512 62.100 -0.330 0.000 1.153 65 T CB -0.446 68.182 68.868 -0.399 0.000 0.863 65 T HN 0.390 nan 8.240 nan 0.000 0.428 66 L N 0.846 121.704 121.223 -0.610 0.000 2.017 66 L HA -0.136 4.211 4.340 0.011 0.000 0.208 66 L C 2.539 179.241 176.870 -0.280 0.000 1.073 66 L CA 1.310 55.857 54.840 -0.488 0.000 0.745 66 L CB -0.703 41.058 42.059 -0.496 0.000 0.894 66 L HN 0.162 nan 8.230 nan 0.000 0.432 67 D N 0.328 120.594 120.400 -0.224 0.000 2.182 67 D HA -0.167 4.479 4.640 0.011 0.000 0.201 67 D C 2.012 178.230 176.300 -0.137 0.000 0.986 67 D CA 1.534 55.445 54.000 -0.148 0.000 0.847 67 D CB 0.007 40.738 40.800 -0.115 0.000 0.942 67 D HN 0.339 nan 8.370 nan 0.000 0.467 68 A N 0.014 122.741 122.820 -0.156 0.000 2.251 68 A HA 0.034 4.360 4.320 0.011 0.000 0.209 68 A C 0.594 178.084 177.584 -0.155 0.000 1.187 68 A CA 0.646 52.600 52.037 -0.138 0.000 0.823 68 A CB 0.073 18.995 19.000 -0.130 0.000 0.846 68 A HN 0.080 nan 8.150 nan 0.000 0.486 69 D N -1.720 118.571 120.400 -0.182 0.000 2.772 69 D HA -0.151 4.495 4.640 0.011 0.000 0.233 69 D C 0.542 176.715 176.300 -0.212 0.000 1.143 69 D CA 1.157 55.047 54.000 -0.184 0.000 0.700 69 D CB -1.582 39.133 40.800 -0.140 0.000 1.076 69 D HN 0.836 nan 8.370 nan 0.000 0.430 70 V N -1.211 118.561 119.914 -0.237 0.000 3.271 70 V HA 0.262 4.389 4.120 0.011 0.000 0.327 70 V C 0.915 176.850 176.094 -0.265 0.000 1.389 70 V CA 0.105 62.255 62.300 -0.250 0.000 1.156 70 V CB 0.023 31.724 31.823 -0.204 0.000 1.103 70 V HN 0.413 nan 8.190 nan 0.000 0.453 71 N N 2.150 120.677 118.700 -0.289 0.000 3.254 71 N HA 0.180 4.926 4.740 0.011 0.000 0.308 71 N C -0.058 175.316 175.510 -0.227 0.000 1.281 71 N CA 0.029 52.926 53.050 -0.255 0.000 1.212 71 N CB -0.045 38.251 38.487 -0.319 0.000 1.478 71 N HN 0.616 nan 8.380 nan 0.000 0.548 72 R N 0.040 120.356 120.500 -0.306 0.000 2.750 72 R HA 0.810 5.157 4.340 0.011 0.000 0.281 72 R C -1.076 174.976 176.300 -0.414 0.000 0.972 72 R CA -0.867 55.045 56.100 -0.313 0.000 0.912 72 R CB 2.234 32.373 30.300 -0.267 0.000 1.187 72 R HN 0.391 nan 8.270 nan 0.000 0.464 73 A N 0.778 123.347 122.820 -0.418 0.000 2.587 73 A HA 0.383 4.710 4.320 0.011 0.000 0.293 73 A C -0.826 176.481 177.584 -0.462 0.000 1.087 73 A CA -0.786 51.010 52.037 -0.403 0.000 0.692 73 A CB 0.613 19.460 19.000 -0.256 0.000 1.291 73 A HN 0.970 nan 8.150 nan 0.000 0.407 74 W N 0.274 121.424 121.300 -0.251 0.000 2.518 74 W HA 0.288 4.955 4.660 0.011 0.000 0.273 74 W C 0.238 176.784 176.519 0.044 0.000 1.247 74 W CA 1.016 58.283 57.345 -0.131 0.000 1.288 74 W CB 0.081 29.491 29.460 -0.084 0.000 1.107 74 W HN 0.595 nan 8.180 nan 0.000 0.586 75 F N -5.258 114.808 119.950 0.193 0.000 2.719 75 F HA 0.420 4.953 4.527 0.010 0.000 0.309 75 F C -0.985 174.869 175.800 0.090 0.000 1.138 75 F CA -2.751 55.300 58.000 0.085 0.000 0.943 75 F CB -0.002 39.085 39.000 0.145 0.000 1.304 75 F HN -0.361 nan 8.300 nan 0.000 0.445 76 Y N 1.087 121.607 120.300 0.366 0.000 2.597 76 Y HA 0.176 4.732 4.550 0.010 0.000 0.336 76 Y C 0.889 176.981 175.900 0.321 0.000 1.216 76 Y CA 0.361 58.639 58.100 0.297 0.000 1.463 76 Y CB -0.139 38.437 38.460 0.193 0.000 1.303 76 Y HN 0.750 nan 8.280 nan 0.000 0.576 77 H N 1.249 120.513 119.070 0.323 0.000 2.732 77 H HA 0.396 4.958 4.556 0.010 0.000 0.351 77 H C -0.520 174.850 175.328 0.070 0.000 1.090 77 H CA 0.362 56.465 56.048 0.091 0.000 1.431 77 H CB 0.758 30.387 29.762 -0.222 0.000 1.447 77 H HN 0.540 nan 8.280 nan 0.000 0.582 78 S N 2.562 117.812 115.700 -0.750 0.000 2.537 78 S HA 0.175 4.652 4.470 0.011 0.000 0.270 78 S C 0.176 174.355 174.600 -0.702 0.000 1.142 78 S CA -0.810 57.042 58.200 -0.581 0.000 0.870 78 S CB 1.225 64.261 63.200 -0.273 0.000 1.112 78 S HN 0.804 nan 8.310 nan 0.000 0.466 79 E N 2.011 121.972 120.200 -0.399 0.000 2.427 79 E HA 0.142 4.499 4.350 0.011 0.000 0.196 79 E C 0.002 176.483 176.600 -0.198 0.000 1.028 79 E CA 0.638 56.902 56.400 -0.227 0.000 0.864 79 E CB 0.009 29.649 29.700 -0.099 0.000 0.813 79 E HN 0.599 nan 8.360 nan 0.000 0.514 80 I N 1.340 121.766 120.570 -0.240 0.000 2.307 80 I HA 0.073 4.250 4.170 0.011 0.000 0.287 80 I C 1.239 177.173 176.117 -0.305 0.000 1.054 80 I CA -0.218 60.914 61.300 -0.279 0.000 1.218 80 I CB 1.458 39.240 38.000 -0.364 0.000 1.398 80 I HN -0.211 nan 8.210 nan 0.000 0.475 81 S N 3.179 118.770 115.700 -0.183 0.000 2.387 81 S HA -0.255 4.221 4.470 0.011 0.000 0.230 81 S C 1.908 176.526 174.600 0.029 0.000 1.035 81 S CA 2.137 60.281 58.200 -0.094 0.000 1.014 81 S CB -0.392 62.851 63.200 0.072 0.000 0.836 81 S HN 0.882 nan 8.310 nan 0.000 0.466 82 H N 1.038 120.175 119.070 0.112 0.000 2.489 82 H HA 0.117 4.679 4.556 0.011 0.000 0.293 82 H C 1.470 176.863 175.328 0.109 0.000 1.066 82 H CA 1.421 57.554 56.048 0.143 0.000 1.305 82 H CB -0.561 29.250 29.762 0.081 0.000 1.386 82 H HN 0.443 nan 8.280 nan 0.000 0.551 83 E N 0.708 120.852 120.200 -0.093 0.000 2.427 83 E HA 0.065 4.421 4.350 0.011 0.000 0.196 83 E C 0.087 176.707 176.600 0.035 0.000 1.028 83 E CA -0.086 56.308 56.400 -0.010 0.000 0.864 83 E CB 0.156 29.777 29.700 -0.131 0.000 0.813 83 E HN 0.480 nan 8.360 nan 0.000 0.514 84 L N 1.640 122.870 121.223 0.011 0.000 2.426 84 L HA 0.122 4.468 4.340 0.011 0.000 0.271 84 L C 0.072 177.030 176.870 0.148 0.000 1.169 84 L CA -0.111 54.681 54.840 -0.079 0.000 0.836 84 L CB 0.318 41.983 42.059 -0.656 0.000 1.112 84 L HN -0.099 nan 8.230 nan 0.000 0.465 85 D N 2.859 123.333 120.400 0.123 0.000 2.473 85 D HA 0.260 4.906 4.640 0.011 0.000 0.253 85 D C 0.211 176.621 176.300 0.184 0.000 1.233 85 D CA -0.502 53.619 54.000 0.202 0.000 0.908 85 D CB 1.219 42.139 40.800 0.200 0.000 1.170 85 D HN 0.459 nan 8.370 nan 0.000 0.558 86 I N 1.166 121.849 120.570 0.188 0.000 3.928 86 I HA 0.153 4.329 4.170 0.011 0.000 0.335 86 I C 1.349 177.591 176.117 0.209 0.000 1.325 86 I CA -0.219 61.188 61.300 0.178 0.000 1.107 86 I CB 0.126 38.183 38.000 0.094 0.000 1.014 86 I HN 0.188 nan 8.210 nan 0.000 0.400 87 S N 1.235 117.044 115.700 0.181 0.000 2.353 87 S HA -0.282 4.194 4.470 0.011 0.000 0.222 87 S C 1.887 176.576 174.600 0.149 0.000 1.035 87 S CA 1.736 60.022 58.200 0.143 0.000 1.025 87 S CB -0.604 62.665 63.200 0.115 0.000 0.902 87 S HN 0.721 nan 8.310 nan 0.000 0.440 88 E N 1.616 121.914 120.200 0.163 0.000 2.051 88 E HA -0.056 4.301 4.350 0.011 0.000 0.192 88 E C 2.263 178.984 176.600 0.201 0.000 0.991 88 E CA 1.077 57.569 56.400 0.154 0.000 0.799 88 E CB -0.872 28.905 29.700 0.128 0.000 0.748 88 E HN 0.637 nan 8.360 nan 0.000 0.449 89 G N 1.442 110.409 108.800 0.279 0.000 2.421 89 G HA2 -0.275 3.691 3.960 0.011 0.000 0.216 89 G HA3 -0.275 3.691 3.960 0.011 0.000 0.216 89 G C 1.510 176.603 174.900 0.321 0.000 1.171 89 G CA 0.910 46.277 45.100 0.445 0.000 0.775 89 G HN 0.306 nan 8.290 nan 0.000 0.543 90 L N 0.915 122.261 121.223 0.205 0.000 2.012 90 L HA 0.016 4.363 4.340 0.011 0.000 0.210 90 L C 2.683 179.611 176.870 0.097 0.000 1.073 90 L CA 2.700 57.599 54.840 0.098 0.000 0.748 90 L CB -0.664 41.442 42.059 0.079 0.000 0.891 90 L HN 0.286 nan 8.230 nan 0.000 0.431 91 K N -1.212 119.258 120.400 0.117 0.000 2.063 91 K HA -0.217 4.110 4.320 0.011 0.000 0.208 91 K C 2.356 179.034 176.600 0.130 0.000 1.048 91 K CA 1.646 57.996 56.287 0.106 0.000 0.928 91 K CB -0.367 32.193 32.500 0.099 0.000 0.713 91 K HN 0.430 nan 8.250 nan 0.000 0.442 92 S N -0.234 115.572 115.700 0.176 0.000 2.359 92 S HA -0.126 4.351 4.470 0.011 0.000 0.224 92 S C 1.858 176.594 174.600 0.226 0.000 1.035 92 S CA 1.565 59.895 58.200 0.216 0.000 1.018 92 S CB -0.237 63.134 63.200 0.286 0.000 0.876 92 S HN 0.237 nan 8.310 nan 0.000 0.448 93 V N 1.336 121.359 119.914 0.182 0.000 2.307 93 V HA -0.096 4.031 4.120 0.011 0.000 0.245 93 V C 2.481 178.638 176.094 0.105 0.000 1.045 93 V CA 1.674 64.025 62.300 0.086 0.000 1.024 93 V CB -0.787 30.961 31.823 -0.125 0.000 0.651 93 V HN 0.408 nan 8.190 nan 0.000 0.449 94 V N 0.369 120.327 119.914 0.074 0.000 2.287 94 V HA -0.286 3.840 4.120 0.011 0.000 0.248 94 V C 2.342 178.495 176.094 0.098 0.000 1.053 94 V CA 2.292 64.629 62.300 0.063 0.000 1.027 94 V CB -0.755 31.090 31.823 0.037 0.000 0.646 94 V HN 0.543 nan 8.190 nan 0.000 0.447 95 D N -1.034 119.436 120.400 0.116 0.000 2.123 95 D HA -0.210 4.437 4.640 0.011 0.000 0.196 95 D C 2.044 178.429 176.300 0.142 0.000 0.992 95 D CA 1.885 55.955 54.000 0.116 0.000 0.833 95 D CB -0.328 40.543 40.800 0.119 0.000 0.954 95 D HN 0.659 nan 8.370 nan 0.000 0.455 96 H N 0.195 119.334 119.070 0.115 0.000 2.321 96 H HA -0.004 4.558 4.556 0.009 0.000 0.300 96 H C 2.179 177.631 175.328 0.207 0.000 1.087 96 H CA 1.343 57.480 56.048 0.149 0.000 1.319 96 H CB -0.225 29.624 29.762 0.145 0.000 1.379 96 H HN 0.072 nan 8.280 nan 0.000 0.501 97 I N 0.276 121.007 120.570 0.268 0.000 2.226 97 I HA -0.257 3.919 4.170 0.011 0.000 0.245 97 I C 2.326 178.560 176.117 0.195 0.000 1.100 97 I CA 1.378 62.871 61.300 0.322 0.000 1.374 97 I CB -0.246 37.886 38.000 0.220 0.000 1.057 97 I HN 0.263 nan 8.210 nan 0.000 0.413 98 K N 0.777 121.247 120.400 0.117 0.000 2.057 98 K HA -0.150 4.177 4.320 0.011 0.000 0.207 98 K C 2.163 178.790 176.600 0.044 0.000 1.049 98 K CA 1.622 57.957 56.287 0.080 0.000 0.931 98 K CB -0.203 32.333 32.500 0.061 0.000 0.714 98 K HN 0.334 nan 8.250 nan 0.000 0.440 99 A N 0.885 123.710 122.820 0.008 0.000 2.021 99 A HA -0.010 4.317 4.320 0.011 0.000 0.216 99 A C 1.405 178.946 177.584 -0.070 0.000 1.163 99 A CA 0.938 52.955 52.037 -0.034 0.000 0.676 99 A CB 0.091 19.063 19.000 -0.048 0.000 0.818 99 A HN 0.220 nan 8.150 nan 0.000 0.453 100 N N -0.866 117.774 118.700 -0.100 0.000 2.159 100 N HA 0.112 4.859 4.740 0.011 0.000 0.217 100 N C 0.839 176.261 175.510 -0.147 0.000 1.223 100 N CA 0.588 53.565 53.050 -0.122 0.000 0.896 100 N CB 0.883 39.223 38.487 -0.244 0.000 1.064 100 N HN 0.366 nan 8.380 nan 0.000 0.518 101 G N 2.002 110.773 108.800 -0.048 0.000 2.510 101 G HA2 0.361 4.327 3.960 0.011 0.000 0.280 101 G HA3 0.361 4.327 3.960 0.011 0.000 0.280 101 G C -2.186 172.645 174.900 -0.116 0.000 1.386 101 G CA -0.502 44.531 45.100 -0.113 0.000 1.047 101 G HN -0.063 nan 8.290 nan 0.000 0.527 102 P HA 0.228 nan 4.420 nan 0.000 0.274 102 P C -1.573 175.683 177.300 -0.073 0.000 1.237 102 P CA -0.122 62.944 63.100 -0.055 0.000 0.793 102 P CB 0.715 32.192 31.700 -0.372 0.000 0.977 103 Y N -0.112 120.473 120.300 0.474 0.000 2.341 103 Y HA 0.128 4.684 4.550 0.010 0.000 0.337 103 Y C 1.676 177.811 175.900 0.392 0.000 1.014 103 Y CA 0.004 58.328 58.100 0.373 0.000 1.111 103 Y CB 1.173 39.863 38.460 0.384 0.000 1.194 103 Y HN 0.337 nan 8.280 nan 0.000 0.462 104 D N 1.924 122.526 120.400 0.336 0.000 2.317 104 D HA 0.101 4.747 4.640 0.011 0.000 0.211 104 D C 0.775 177.239 176.300 0.272 0.000 0.966 104 D CA 0.809 54.962 54.000 0.256 0.000 0.876 104 D CB 0.591 41.465 40.800 0.123 0.000 0.927 104 D HN 0.775 nan 8.370 nan 0.000 0.519 105 G N 0.075 108.963 108.800 0.146 0.000 2.550 105 G HA2 0.533 4.499 3.960 0.011 0.000 0.293 105 G HA3 0.533 4.499 3.960 0.011 0.000 0.293 105 G C -1.907 172.601 174.900 -0.652 0.000 1.402 105 G CA -0.657 44.284 45.100 -0.266 0.000 0.784 105 G HN 0.076 nan 8.290 nan 0.000 0.482 106 I N -0.650 119.399 120.570 -0.870 0.000 2.894 106 I HA 0.710 4.887 4.170 0.011 0.000 0.302 106 I C -1.323 174.376 176.117 -0.697 0.000 1.188 106 I CA -1.057 59.722 61.300 -0.868 0.000 1.014 106 I CB 2.397 39.718 38.000 -1.133 0.000 1.242 106 I HN 0.409 nan 8.210 nan 0.000 0.430 107 V N 5.130 124.609 119.914 -0.724 0.000 2.623 107 V HA 0.803 4.929 4.120 0.011 0.000 0.304 107 V C -0.045 175.826 176.094 -0.372 0.000 1.054 107 V CA -0.387 61.511 62.300 -0.671 0.000 0.882 107 V CB 1.547 32.606 31.823 -1.273 0.000 1.002 107 V HN 0.883 nan 8.190 nan 0.000 0.424 108 G N 3.035 111.704 108.800 -0.219 0.000 2.571 108 G HA2 0.714 4.680 3.960 0.011 0.000 0.304 108 G HA3 0.714 4.680 3.960 0.011 0.000 0.304 108 G C -2.005 172.863 174.900 -0.054 0.000 1.314 108 G CA -0.713 44.302 45.100 -0.142 0.000 0.975 108 G HN 0.607 nan 8.290 nan 0.000 0.485 109 L N 1.979 123.123 121.223 -0.133 0.000 2.341 109 L HA 0.701 5.048 4.340 0.011 0.000 0.278 109 L C 1.046 177.921 176.870 0.009 0.000 1.005 109 L CA 0.859 55.642 54.840 -0.095 0.000 0.818 109 L CB 1.289 43.165 42.059 -0.305 0.000 1.259 109 L HN 1.100 nan 8.230 nan 0.000 0.418 110 S N 2.738 118.540 115.700 0.169 0.000 4.150 110 S HA -0.399 4.078 4.470 0.011 0.000 0.551 110 S C 1.409 176.204 174.600 0.326 0.000 1.874 110 S CA 2.028 60.471 58.200 0.404 0.000 4.241 110 S CB -1.239 62.266 63.200 0.509 0.000 0.292 110 S HN 0.876 nan 8.310 nan 0.000 0.469 111 Q N 0.727 120.750 119.800 0.371 0.000 2.135 111 Q HA -0.077 4.269 4.340 0.011 0.000 0.204 111 Q C 2.368 178.468 176.000 0.167 0.000 0.981 111 Q CA 1.552 57.523 55.803 0.281 0.000 0.856 111 Q CB -0.820 27.922 28.738 0.006 0.000 0.902 111 Q HN 0.825 nan 8.270 nan 0.000 0.425 112 G N 0.451 109.293 108.800 0.070 0.000 2.432 112 G HA2 -0.192 3.774 3.960 0.011 0.000 0.219 112 G HA3 -0.192 3.774 3.960 0.011 0.000 0.219 112 G C 1.420 176.172 174.900 -0.246 0.000 1.135 112 G CA 0.856 45.794 45.100 -0.270 0.000 0.767 112 G HN 0.418 nan 8.290 nan 0.000 0.550 113 A N 0.971 123.720 122.820 -0.119 0.000 1.930 113 A HA 0.453 4.780 4.320 0.011 0.000 0.215 113 A C 2.779 180.284 177.584 -0.131 0.000 1.176 113 A CA 1.772 53.733 52.037 -0.126 0.000 0.632 113 A CB -0.630 18.342 19.000 -0.046 0.000 0.819 113 A HN 0.649 nan 8.150 nan 0.000 0.445 114 A N -0.307 122.414 122.820 -0.165 0.000 1.902 114 A HA -0.061 4.265 4.320 0.011 0.000 0.217 114 A C 2.118 179.612 177.584 -0.149 0.000 1.181 114 A CA 1.799 53.719 52.037 -0.195 0.000 0.623 114 A CB -0.604 18.211 19.000 -0.309 0.000 0.818 114 A HN 0.602 nan 8.150 nan 0.000 0.443 115 L N 0.816 121.989 121.223 -0.084 0.000 2.027 115 L HA -0.117 4.229 4.340 0.011 0.000 0.206 115 L C 2.806 179.535 176.870 -0.236 0.000 1.074 115 L CA 2.782 57.526 54.840 -0.160 0.000 0.745 115 L CB -0.760 41.170 42.059 -0.216 0.000 0.898 115 L HN 0.517 nan 8.230 nan 0.000 0.433 116 S N -2.065 113.472 115.700 -0.271 0.000 2.382 116 S HA -0.170 4.307 4.470 0.011 0.000 0.228 116 S C 2.024 176.534 174.600 -0.151 0.000 1.027 116 S CA 1.330 59.378 58.200 -0.253 0.000 0.991 116 S CB -0.861 62.147 63.200 -0.320 0.000 0.823 116 S HN 0.481 nan 8.310 nan 0.000 0.469 117 S N 2.176 117.809 115.700 -0.112 0.000 2.356 117 S HA 0.063 4.539 4.470 0.011 0.000 0.223 117 S C 1.801 176.405 174.600 0.006 0.000 1.032 117 S CA 1.468 59.686 58.200 0.029 0.000 1.005 117 S CB -0.568 62.752 63.200 0.200 0.000 0.867 117 S HN 0.530 nan 8.310 nan 0.000 0.449 118 I N 1.254 121.705 120.570 -0.199 0.000 2.163 118 I HA -0.200 3.977 4.170 0.011 0.000 0.243 118 I C 2.032 178.072 176.117 -0.128 0.000 1.085 118 I CA 1.256 62.378 61.300 -0.296 0.000 1.347 118 I CB -0.398 37.334 38.000 -0.446 0.000 1.044 118 I HN 0.246 nan 8.210 nan 0.000 0.408 119 I N 0.172 120.690 120.570 -0.087 0.000 2.226 119 I HA -0.272 3.904 4.170 0.011 0.000 0.245 119 I C 2.510 178.674 176.117 0.078 0.000 1.100 119 I CA 1.457 62.747 61.300 -0.017 0.000 1.374 119 I CB -0.584 37.409 38.000 -0.011 0.000 1.057 119 I HN 0.228 nan 8.210 nan 0.000 0.413 120 T N 0.897 115.557 114.554 0.178 0.000 2.720 120 T HA -0.159 4.197 4.350 0.011 0.000 0.268 120 T C 1.650 176.422 174.700 0.120 0.000 1.037 120 T CA 1.546 63.811 62.100 0.276 0.000 1.144 120 T CB -0.331 68.680 68.868 0.238 0.000 0.864 120 T HN 0.318 nan 8.240 nan 0.000 0.444 121 N N 0.842 119.599 118.700 0.095 0.000 2.309 121 N HA -0.025 4.721 4.740 0.011 0.000 0.182 121 N C 1.395 176.897 175.510 -0.013 0.000 1.018 121 N CA 0.861 53.944 53.050 0.055 0.000 0.876 121 N CB 0.043 38.538 38.487 0.014 0.000 0.972 121 N HN 0.311 nan 8.380 nan 0.000 0.434 122 K N -0.102 120.269 120.400 -0.047 0.000 2.438 122 K HA 0.193 4.519 4.320 0.011 0.000 0.206 122 K C 1.365 177.903 176.600 -0.103 0.000 1.081 122 K CA -0.399 55.848 56.287 -0.067 0.000 1.053 122 K CB 0.298 32.759 32.500 -0.064 0.000 0.908 122 K HN 0.024 nan 8.250 nan 0.000 0.556 123 I N 1.905 122.372 120.570 -0.171 0.000 2.145 123 I HA -0.316 3.860 4.170 0.011 0.000 0.244 123 I C 1.539 177.533 176.117 -0.205 0.000 1.075 123 I CA 1.882 63.004 61.300 -0.298 0.000 1.332 123 I CB -0.141 37.441 38.000 -0.697 0.000 1.033 123 I HN -0.020 nan 8.210 nan 0.000 0.410 124 S N -0.154 115.465 115.700 -0.134 0.000 2.428 124 S HA -0.126 4.350 4.470 0.011 0.000 0.230 124 S C 1.756 176.332 174.600 -0.041 0.000 1.014 124 S CA 1.229 59.395 58.200 -0.058 0.000 0.957 124 S CB -0.318 62.857 63.200 -0.043 0.000 0.784 124 S HN 0.566 nan 8.310 nan 0.000 0.499 125 E N 1.195 121.365 120.200 -0.050 0.000 2.112 125 E HA 0.089 4.445 4.350 0.011 0.000 0.190 125 E C 1.857 178.437 176.600 -0.032 0.000 0.979 125 E CA 0.572 56.952 56.400 -0.034 0.000 0.814 125 E CB -0.162 29.518 29.700 -0.033 0.000 0.762 125 E HN 0.369 nan 8.360 nan 0.000 0.460 126 L N 0.022 121.215 121.223 -0.049 0.000 2.156 126 L HA 0.006 4.353 4.340 0.011 0.000 0.208 126 L C 0.225 177.078 176.870 -0.029 0.000 1.095 126 L CA 0.424 55.240 54.840 -0.040 0.000 0.770 126 L CB 0.354 42.380 42.059 -0.056 0.000 0.914 126 L HN -0.065 nan 8.230 nan 0.000 0.439 127 V N 1.018 120.909 119.914 -0.040 0.000 2.327 127 V HA 0.275 4.402 4.120 0.011 0.000 0.272 127 V C -2.289 173.823 176.094 0.030 0.000 1.019 127 V CA -1.672 60.627 62.300 -0.000 0.000 0.814 127 V CB 0.826 32.641 31.823 -0.015 0.000 1.040 127 V HN -0.044 nan 8.190 nan 0.000 0.440 128 P HA 0.114 nan 4.420 nan 0.000 0.264 128 P C 0.082 177.403 177.300 0.035 0.000 1.183 128 P CA 0.704 63.817 63.100 0.021 0.000 0.763 128 P CB 0.538 32.245 31.700 0.013 0.000 0.807 129 D N -2.454 117.960 120.400 0.023 0.000 2.946 129 D HA -0.180 4.467 4.640 0.011 0.000 0.202 129 D C 0.411 176.720 176.300 0.015 0.000 1.068 129 D CA 1.262 55.269 54.000 0.011 0.000 1.011 129 D CB -1.832 38.969 40.800 0.002 0.000 1.105 129 D HN 0.636 nan 8.370 nan 0.000 0.425 130 H N 1.632 120.674 119.070 -0.047 0.000 2.722 130 H HA 0.259 4.822 4.556 0.011 0.000 0.328 130 H C -2.036 173.233 175.328 -0.099 0.000 1.067 130 H CA -0.753 55.256 56.048 -0.065 0.000 1.447 130 H CB 1.082 30.801 29.762 -0.073 0.000 1.469 130 H HN 0.045 nan 8.280 nan 0.000 0.544 131 P HA 0.077 nan 4.420 nan 0.000 0.276 131 P C -0.425 176.867 177.300 -0.013 0.000 1.261 131 P CA -0.530 62.537 63.100 -0.055 0.000 0.800 131 P CB 1.332 32.970 31.700 -0.102 0.000 1.066 132 Q N -0.216 119.555 119.800 -0.049 0.000 2.428 132 Q HA 0.084 4.430 4.340 0.011 0.000 0.276 132 Q C -0.108 175.872 176.000 -0.034 0.000 1.059 132 Q CA 0.369 56.120 55.803 -0.086 0.000 0.923 132 Q CB -0.157 28.574 28.738 -0.012 0.000 1.283 132 Q HN 0.337 nan 8.270 nan 0.000 0.447 133 F N 1.146 121.154 119.950 0.097 0.000 2.553 133 F HA -0.044 4.489 4.527 0.010 0.000 0.356 133 F C 1.529 177.353 175.800 0.040 0.000 1.142 133 F CA -0.009 58.038 58.000 0.078 0.000 1.322 133 F CB 0.478 39.495 39.000 0.028 0.000 1.126 133 F HN 0.486 nan 8.300 nan 0.000 0.599 134 K N 0.905 121.457 120.400 0.254 0.000 2.148 134 K HA 0.034 4.360 4.320 0.011 0.000 0.204 134 K C -0.169 176.489 176.600 0.096 0.000 1.050 134 K CA 0.835 57.201 56.287 0.132 0.000 0.942 134 K CB 0.239 32.796 32.500 0.094 0.000 0.724 134 K HN 0.380 nan 8.250 nan 0.000 0.446 135 V N -0.342 119.620 119.914 0.081 0.000 2.969 135 V HA 0.346 4.473 4.120 0.011 0.000 0.304 135 V C -1.980 174.039 176.094 -0.125 0.000 1.192 135 V CA -0.676 61.615 62.300 -0.016 0.000 0.962 135 V CB 2.318 34.117 31.823 -0.040 0.000 1.045 135 V HN 0.002 nan 8.190 nan 0.000 0.428 136 S N 4.399 119.996 115.700 -0.173 0.000 2.672 136 S HA 0.755 5.232 4.470 0.011 0.000 0.291 136 S C -1.419 172.982 174.600 -0.332 0.000 1.145 136 S CA -0.431 57.588 58.200 -0.302 0.000 1.013 136 S CB 1.510 64.566 63.200 -0.242 0.000 1.017 136 S HN 0.862 nan 8.310 nan 0.000 0.487 137 V N 5.599 125.291 119.914 -0.368 0.000 2.357 137 V HA 0.496 4.622 4.120 0.011 0.000 0.284 137 V C -0.428 175.453 176.094 -0.354 0.000 1.018 137 V CA -0.613 61.493 62.300 -0.325 0.000 0.841 137 V CB 1.540 33.195 31.823 -0.279 0.000 0.991 137 V HN 0.723 nan 8.190 nan 0.000 0.437 138 V N 7.015 126.668 119.914 -0.435 0.000 2.293 138 V HA 0.461 4.587 4.120 0.011 0.000 0.275 138 V C -0.082 175.913 176.094 -0.165 0.000 1.021 138 V CA -0.277 61.765 62.300 -0.430 0.000 0.815 138 V CB 1.167 32.436 31.823 -0.923 0.000 1.025 138 V HN 0.681 nan 8.190 nan 0.000 0.448 139 I N 3.294 123.844 120.570 -0.034 0.000 2.312 139 I HA 0.303 4.479 4.170 0.011 0.000 0.290 139 I C 0.886 177.093 176.117 0.151 0.000 1.008 139 I CA -0.307 61.044 61.300 0.085 0.000 1.226 139 I CB 1.468 39.530 38.000 0.103 0.000 1.371 139 I HN 0.690 nan 8.210 nan 0.000 0.468 140 S N 3.479 119.332 115.700 0.255 0.000 3.559 140 S HA -0.157 4.319 4.470 0.011 0.000 0.369 140 S C 0.543 175.375 174.600 0.387 0.000 0.987 140 S CA 0.522 58.919 58.200 0.329 0.000 1.187 140 S CB -1.295 62.045 63.200 0.233 0.000 0.914 140 S HN 1.011 nan 8.310 nan 0.000 0.480 141 G N -0.017 108.993 108.800 0.350 0.000 2.547 141 G HA2 0.689 4.656 3.960 0.011 0.000 0.291 141 G HA3 0.689 4.656 3.960 0.011 0.000 0.291 141 G C -0.575 174.579 174.900 0.424 0.000 1.211 141 G CA -0.398 44.874 45.100 0.288 0.000 0.950 141 G HN 0.863 nan 8.290 nan 0.000 0.504 142 Y N -2.377 118.060 120.300 0.228 0.000 2.702 142 Y HA 0.664 5.220 4.550 0.011 0.000 0.336 142 Y C -0.229 175.662 175.900 -0.015 0.000 1.203 142 Y CA -1.138 57.042 58.100 0.133 0.000 1.072 142 Y CB 0.628 39.165 38.460 0.128 0.000 1.327 142 Y HN 0.826 nan 8.280 nan 0.000 0.456 143 S N 0.235 115.869 115.700 -0.111 0.000 2.704 143 S HA 0.666 5.142 4.470 0.011 0.000 0.305 143 S C -1.088 173.330 174.600 -0.305 0.000 1.107 143 S CA -0.969 56.713 58.200 -0.864 0.000 0.993 143 S CB 1.115 63.555 63.200 -1.265 0.000 1.110 143 S HN 0.610 nan 8.310 nan 0.000 0.534 144 F N 2.279 121.958 119.950 -0.452 0.000 2.541 144 F HA 0.248 4.781 4.527 0.010 0.000 0.351 144 F C 1.303 177.041 175.800 -0.103 0.000 1.209 144 F CA -0.908 57.007 58.000 -0.142 0.000 1.277 144 F CB -0.096 38.797 39.000 -0.179 0.000 1.632 144 F HN 0.647 nan 8.300 nan 0.000 0.619 145 T N -0.982 113.581 114.554 0.014 0.000 2.847 145 T HA 0.597 4.954 4.350 0.011 0.000 0.279 145 T C -0.338 174.351 174.700 -0.018 0.000 0.984 145 T CA -0.723 61.329 62.100 -0.080 0.000 0.988 145 T CB 2.193 70.868 68.868 -0.322 0.000 1.040 145 T HN 0.623 nan 8.240 nan 0.000 0.528 146 E N -0.758 119.434 120.200 -0.012 0.000 2.445 146 E HA 0.500 4.857 4.350 0.011 0.000 0.279 146 E C -3.364 173.241 176.600 0.009 0.000 1.018 146 E CA -2.668 53.739 56.400 0.011 0.000 0.816 146 E CB 0.835 30.576 29.700 0.068 0.000 1.356 146 E HN 0.277 nan 8.360 nan 0.000 0.462 147 P HA 0.044 nan 4.420 nan 0.000 0.268 147 P C -0.969 176.358 177.300 0.045 0.000 1.204 147 P CA 0.121 63.235 63.100 0.022 0.000 0.768 147 P CB 0.383 32.093 31.700 0.017 0.000 0.842 148 D N 4.500 124.938 120.400 0.063 0.000 2.396 148 D HA 0.154 4.801 4.640 0.011 0.000 0.225 148 D C -1.669 174.656 176.300 0.042 0.000 1.121 148 D CA -2.367 51.686 54.000 0.089 0.000 0.853 148 D CB 0.765 41.670 40.800 0.176 0.000 1.043 148 D HN 0.082 nan 8.370 nan 0.000 0.500 149 P HA -0.111 nan 4.420 nan 0.000 0.216 149 P C 0.518 177.769 177.300 -0.083 0.000 1.150 149 P CA 1.032 64.117 63.100 -0.025 0.000 0.837 149 P CB 0.442 32.128 31.700 -0.023 0.000 0.786 150 E N -2.401 117.688 120.200 -0.186 0.000 2.502 150 E HA -0.029 4.328 4.350 0.011 0.000 0.194 150 E C -0.094 176.160 176.600 -0.578 0.000 1.062 150 E CA 0.440 56.618 56.400 -0.371 0.000 0.867 150 E CB -0.522 28.902 29.700 -0.460 0.000 0.888 150 E HN 0.511 nan 8.360 nan 0.000 0.510 151 H N -0.843 118.237 119.070 0.016 0.000 2.380 151 H HA 0.268 4.830 4.556 0.011 0.000 0.231 151 H C -2.475 172.861 175.328 0.015 0.000 1.415 151 H CA -2.362 53.696 56.048 0.016 0.000 1.433 151 H CB 0.555 30.331 29.762 0.022 0.000 1.544 151 H HN -0.061 nan 8.280 nan 0.000 0.503 152 P HA -0.021 nan 4.420 nan 0.000 0.262 152 P C 1.214 178.547 177.300 0.055 0.000 1.182 152 P CA 1.442 64.570 63.100 0.047 0.000 0.761 152 P CB 0.787 32.502 31.700 0.025 0.000 0.795 153 G N 1.737 110.561 108.800 0.040 0.000 2.225 153 G HA2 -0.225 3.742 3.960 0.011 0.000 0.254 153 G HA3 -0.225 3.742 3.960 0.011 0.000 0.254 153 G C -0.016 174.906 174.900 0.038 0.000 0.988 153 G CA -0.134 44.985 45.100 0.032 0.000 0.625 153 G HN 0.561 nan 8.290 nan 0.000 0.527 154 E N -0.392 119.846 120.200 0.063 0.000 2.249 154 E HA 0.772 5.128 4.350 0.011 0.000 0.263 154 E C -0.112 176.529 176.600 0.068 0.000 0.950 154 E CA -0.891 55.552 56.400 0.072 0.000 0.827 154 E CB 1.804 31.559 29.700 0.092 0.000 1.220 154 E HN 0.247 nan 8.360 nan 0.000 0.411 155 L N 1.245 122.505 121.223 0.062 0.000 2.319 155 L HA 0.642 4.989 4.340 0.011 0.000 0.267 155 L C -0.117 176.809 176.870 0.093 0.000 1.011 155 L CA -0.985 53.861 54.840 0.011 0.000 0.818 155 L CB 1.598 43.559 42.059 -0.162 0.000 1.316 155 L HN 0.539 nan 8.230 nan 0.000 0.432 156 R N 0.879 121.424 120.500 0.075 0.000 2.837 156 R HA 0.675 5.022 4.340 0.011 0.000 0.271 156 R C -1.151 175.209 176.300 0.100 0.000 0.993 156 R CA -0.930 55.256 56.100 0.142 0.000 0.931 156 R CB 1.555 31.937 30.300 0.137 0.000 1.206 156 R HN 0.405 nan 8.270 nan 0.000 0.474 157 I N 1.713 122.371 120.570 0.147 0.000 2.533 157 I HA 0.002 4.178 4.170 0.011 0.000 0.284 157 I C 0.925 177.151 176.117 0.181 0.000 1.109 157 I CA 0.182 61.562 61.300 0.133 0.000 1.412 157 I CB 1.349 39.437 38.000 0.146 0.000 1.396 157 I HN 0.638 nan 8.210 nan 0.000 0.543 158 T N 4.732 119.426 114.554 0.232 0.000 2.937 158 T HA -0.074 4.283 4.350 0.011 0.000 0.316 158 T C 1.298 176.145 174.700 0.245 0.000 1.079 158 T CA 0.092 62.342 62.100 0.251 0.000 1.131 158 T CB 0.539 69.597 68.868 0.317 0.000 1.000 158 T HN 0.807 nan 8.240 nan 0.000 0.549 159 E N 2.865 123.157 120.200 0.152 0.000 2.130 159 E HA -0.221 4.136 4.350 0.011 0.000 0.196 159 E C 2.023 178.654 176.600 0.051 0.000 0.998 159 E CA 1.575 58.030 56.400 0.092 0.000 0.806 159 E CB -0.088 29.638 29.700 0.043 0.000 0.738 159 E HN 0.732 nan 8.360 nan 0.000 0.459 160 K N -0.575 119.828 120.400 0.005 0.000 2.160 160 K HA -0.172 4.154 4.320 0.011 0.000 0.206 160 K C 0.937 177.297 176.600 -0.400 0.000 1.047 160 K CA 1.559 57.698 56.287 -0.247 0.000 0.930 160 K CB -0.108 32.159 32.500 -0.389 0.000 0.720 160 K HN 0.171 nan 8.250 nan 0.000 0.450 161 F N -0.320 119.750 119.950 0.199 0.000 2.654 161 F HA 0.285 4.818 4.527 0.010 0.000 0.303 161 F C 1.706 177.668 175.800 0.271 0.000 1.099 161 F CA -0.602 57.556 58.000 0.263 0.000 1.270 161 F CB 0.440 39.742 39.000 0.504 0.000 1.024 161 F HN -0.129 nan 8.300 nan 0.000 0.548 162 R N 0.476 121.142 120.500 0.276 0.000 2.073 162 R HA -0.197 4.150 4.340 0.011 0.000 0.234 162 R C 1.757 178.151 176.300 0.155 0.000 1.134 162 R CA 2.104 58.331 56.100 0.212 0.000 0.952 162 R CB -0.434 29.940 30.300 0.124 0.000 0.850 162 R HN 0.259 nan 8.270 nan 0.000 0.433 163 D N -0.013 120.439 120.400 0.088 0.000 2.117 163 D HA -0.103 4.543 4.640 0.011 0.000 0.197 163 D C 1.660 177.972 176.300 0.021 0.000 0.987 163 D CA 1.481 55.503 54.000 0.038 0.000 0.829 163 D CB 0.055 40.857 40.800 0.003 0.000 0.961 163 D HN -0.040 nan 8.370 nan 0.000 0.460 164 S N -0.970 114.745 115.700 0.025 0.000 2.370 164 S HA -0.134 4.342 4.470 0.011 0.000 0.226 164 S C 1.432 175.861 174.600 -0.284 0.000 1.033 164 S CA 0.907 59.029 58.200 -0.130 0.000 1.011 164 S CB -0.407 62.730 63.200 -0.106 0.000 0.852 164 S HN 0.364 nan 8.310 nan 0.000 0.457 165 F N 1.266 121.225 119.950 0.016 0.000 2.727 165 F HA 0.416 4.950 4.527 0.011 0.000 0.302 165 F C 1.051 176.795 175.800 -0.094 0.000 1.097 165 F CA -0.423 57.548 58.000 -0.048 0.000 1.330 165 F CB -0.060 38.915 39.000 -0.042 0.000 1.084 165 F HN 0.031 nan 8.300 nan 0.000 0.578 166 A N 0.999 123.855 122.820 0.061 0.000 2.450 166 A HA 0.494 4.820 4.320 0.011 0.000 0.255 166 A C -0.220 177.328 177.584 -0.060 0.000 1.096 166 A CA -0.137 51.895 52.037 -0.007 0.000 0.778 166 A CB 0.120 19.122 19.000 0.003 0.000 1.031 166 A HN 0.013 nan 8.150 nan 0.000 0.494 167 V N 4.223 124.072 119.914 -0.109 0.000 2.448 167 V HA 0.238 4.365 4.120 0.011 0.000 0.295 167 V C 0.111 176.170 176.094 -0.059 0.000 1.025 167 V CA -0.766 61.463 62.300 -0.119 0.000 0.859 167 V CB 1.506 33.157 31.823 -0.288 0.000 0.988 167 V HN 0.929 nan 8.190 nan 0.000 0.431 168 K N 6.501 126.888 120.400 -0.021 0.000 2.298 168 K HA 0.264 4.590 4.320 0.011 0.000 0.280 168 K C -1.484 175.116 176.600 0.000 0.000 1.032 168 K CA -1.413 54.868 56.287 -0.011 0.000 0.958 168 K CB 1.082 33.580 32.500 -0.003 0.000 0.978 168 K HN 0.392 nan 8.250 nan 0.000 0.472 169 P HA -0.193 nan 4.420 nan 0.000 0.222 169 P C 0.292 177.599 177.300 0.011 0.000 1.147 169 P CA 1.299 64.399 63.100 0.000 0.000 0.790 169 P CB 0.159 31.855 31.700 -0.007 0.000 0.780 170 D N -1.574 118.832 120.400 0.010 0.000 2.363 170 D HA -0.062 4.584 4.640 0.011 0.000 0.220 170 D C 0.976 177.290 176.300 0.023 0.000 0.994 170 D CA 0.038 54.045 54.000 0.013 0.000 0.890 170 D CB -0.898 39.905 40.800 0.006 0.000 0.906 170 D HN 0.181 nan 8.370 nan 0.000 0.530 171 M N 0.966 120.587 119.600 0.034 0.000 2.194 171 M HA 0.096 4.582 4.480 0.011 0.000 0.347 171 M C -0.278 176.064 176.300 0.069 0.000 1.439 171 M CA -0.110 55.222 55.300 0.055 0.000 1.131 171 M CB 0.596 33.243 32.600 0.080 0.000 1.733 171 M HN -0.311 nan 8.290 nan 0.000 0.467 172 K N 3.135 123.572 120.400 0.060 0.000 2.478 172 K HA 0.186 4.512 4.320 0.011 0.000 0.205 172 K C -0.146 176.495 176.600 0.068 0.000 1.033 172 K CA 0.018 56.341 56.287 0.059 0.000 1.091 172 K CB 0.025 32.550 32.500 0.042 0.000 0.844 172 K HN 0.610 nan 8.250 nan 0.000 0.507 173 T N 2.552 117.157 114.554 0.085 0.000 2.891 173 T HA -0.085 4.272 4.350 0.011 0.000 0.296 173 T C 0.452 175.192 174.700 0.067 0.000 1.025 173 T CA 0.571 62.727 62.100 0.092 0.000 1.149 173 T CB 0.689 69.633 68.868 0.127 0.000 1.007 173 T HN 0.090 nan 8.240 nan 0.000 0.528 174 K N 3.997 124.428 120.400 0.052 0.000 2.349 174 K HA 0.130 4.456 4.320 0.011 0.000 0.289 174 K C -0.206 176.397 176.600 0.004 0.000 1.064 174 K CA -0.395 55.917 56.287 0.041 0.000 0.947 174 K CB 0.239 32.765 32.500 0.044 0.000 1.007 174 K HN 0.386 nan 8.250 nan 0.000 0.478 175 M N 6.220 125.829 119.600 0.014 0.000 2.113 175 M HA 0.325 4.811 4.480 0.011 0.000 0.352 175 M C -0.371 175.970 176.300 0.068 0.000 1.170 175 M CA -0.492 54.774 55.300 -0.057 0.000 1.053 175 M CB 0.728 33.293 32.600 -0.059 0.000 1.601 175 M HN 0.464 nan 8.290 nan 0.000 0.459 176 I N 3.928 124.467 120.570 -0.051 0.000 2.390 176 I HA 0.347 4.523 4.170 0.011 0.000 0.283 176 I C -0.904 175.209 176.117 -0.007 0.000 1.016 176 I CA -0.338 61.021 61.300 0.099 0.000 1.151 176 I CB 0.850 38.897 38.000 0.078 0.000 1.293 176 I HN 0.451 nan 8.210 nan 0.000 0.458 177 F N 6.700 126.759 119.950 0.181 0.000 2.394 177 F HA 0.559 5.093 4.527 0.011 0.000 0.340 177 F C 0.251 176.130 175.800 0.131 0.000 1.105 177 F CA -0.336 57.783 58.000 0.199 0.000 1.124 177 F CB 1.183 40.382 39.000 0.333 0.000 1.145 177 F HN 0.198 nan 8.300 nan 0.000 0.505 178 I N 4.215 124.932 120.570 0.244 0.000 2.545 178 I HA 0.423 4.599 4.170 0.011 0.000 0.292 178 I C -1.329 174.922 176.117 0.222 0.000 1.040 178 I CA -0.963 60.407 61.300 0.117 0.000 1.068 178 I CB 1.963 40.035 38.000 0.119 0.000 1.251 178 I HN 0.503 nan 8.210 nan 0.000 0.424 179 Y N 2.855 123.293 120.300 0.230 0.000 2.624 179 Y HA 0.805 5.361 4.550 0.011 0.000 0.334 179 Y C -0.363 175.440 175.900 -0.162 0.000 1.155 179 Y CA -1.545 56.634 58.100 0.131 0.000 1.046 179 Y CB 0.882 39.412 38.460 0.116 0.000 1.316 179 Y HN 0.513 nan 8.280 nan 0.000 0.457 180 G N 0.108 108.856 108.800 -0.085 0.000 2.343 180 G HA2 0.526 4.492 3.960 0.011 0.000 0.319 180 G HA3 0.526 4.492 3.960 0.011 0.000 0.319 180 G C 0.417 175.237 174.900 -0.132 0.000 1.126 180 G CA -0.526 44.217 45.100 -0.595 0.000 0.889 180 G HN 1.221 nan 8.290 nan 0.000 0.457 181 A N 1.881 124.617 122.820 -0.139 0.000 2.019 181 A HA 0.027 4.354 4.320 0.011 0.000 0.219 181 A C 2.212 179.795 177.584 -0.001 0.000 1.164 181 A CA 1.931 53.959 52.037 -0.015 0.000 0.644 181 A CB -0.024 18.971 19.000 -0.008 0.000 0.805 181 A HN 0.540 nan 8.150 nan 0.000 0.449 182 S N -0.154 115.545 115.700 -0.002 0.000 2.556 182 S HA 0.053 4.530 4.470 0.011 0.000 0.216 182 S C 0.238 174.865 174.600 0.045 0.000 0.970 182 S CA -0.378 57.837 58.200 0.026 0.000 0.912 182 S CB -0.096 63.127 63.200 0.038 0.000 0.790 182 S HN 0.586 nan 8.310 nan 0.000 0.504 183 D N 2.353 122.789 120.400 0.062 0.000 2.363 183 D HA 0.080 4.727 4.640 0.011 0.000 0.263 183 D C 0.744 177.075 176.300 0.052 0.000 1.258 183 D CA 0.335 54.398 54.000 0.105 0.000 0.907 183 D CB 0.670 41.580 40.800 0.183 0.000 1.107 183 D HN 0.286 nan 8.370 nan 0.000 0.495 184 Q N 2.434 122.247 119.800 0.022 0.000 2.396 184 Q HA 0.121 4.467 4.340 0.011 0.000 0.209 184 Q C 1.637 177.597 176.000 -0.067 0.000 0.906 184 Q CA 0.229 56.019 55.803 -0.020 0.000 0.927 184 Q CB 0.500 29.224 28.738 -0.024 0.000 1.069 184 Q HN 0.561 nan 8.270 nan 0.000 0.523 185 A N 0.692 123.444 122.820 -0.114 0.000 1.872 185 A HA 0.007 4.334 4.320 0.011 0.000 0.214 185 A C 1.113 178.566 177.584 -0.219 0.000 1.187 185 A CA 0.845 52.732 52.037 -0.250 0.000 0.614 185 A CB 0.318 18.991 19.000 -0.545 0.000 0.826 185 A HN 0.136 nan 8.150 nan 0.000 0.442 186 V N 1.552 121.403 119.914 -0.106 0.000 2.320 186 V HA 0.262 4.389 4.120 0.011 0.000 0.268 186 V C -2.789 173.335 176.094 0.050 0.000 1.021 186 V CA -1.695 60.600 62.300 -0.008 0.000 0.813 186 V CB 0.917 32.844 31.823 0.174 0.000 1.054 186 V HN 0.156 nan 8.190 nan 0.000 0.444 187 P HA 0.023 nan 4.420 nan 0.000 0.265 187 P C 1.232 178.517 177.300 -0.024 0.000 1.187 187 P CA 0.376 63.469 63.100 -0.012 0.000 0.766 187 P CB 0.709 32.387 31.700 -0.037 0.000 0.820 188 S N 1.820 117.483 115.700 -0.062 0.000 2.419 188 S HA -0.179 4.297 4.470 0.011 0.000 0.235 188 S C 1.907 176.340 174.600 -0.278 0.000 1.019 188 S CA 1.408 59.470 58.200 -0.230 0.000 0.982 188 S CB -1.412 61.588 63.200 -0.334 0.000 0.789 188 S HN 0.328 nan 8.310 nan 0.000 0.490 189 V N 2.743 122.567 119.914 -0.151 0.000 2.370 189 V HA -0.277 3.850 4.120 0.011 0.000 0.252 189 V C 2.702 178.773 176.094 -0.039 0.000 1.068 189 V CA 2.303 64.546 62.300 -0.094 0.000 1.061 189 V CB -0.664 31.128 31.823 -0.051 0.000 0.656 189 V HN 0.576 nan 8.190 nan 0.000 0.455 190 R N -0.348 120.135 120.500 -0.028 0.000 2.075 190 R HA -0.094 4.252 4.340 0.011 0.000 0.232 190 R C 2.478 178.854 176.300 0.126 0.000 1.126 190 R CA 1.669 57.791 56.100 0.035 0.000 0.963 190 R CB -0.604 29.723 30.300 0.044 0.000 0.858 190 R HN 0.542 nan 8.270 nan 0.000 0.435 191 S N 1.092 116.839 115.700 0.078 0.000 2.383 191 S HA -0.074 4.403 4.470 0.011 0.000 0.227 191 S C 1.709 176.325 174.600 0.025 0.000 1.026 191 S CA 1.125 59.422 58.200 0.162 0.000 0.981 191 S CB -0.001 63.309 63.200 0.183 0.000 0.818 191 S HN 0.304 nan 8.310 nan 0.000 0.472 192 K N 0.138 120.428 120.400 -0.184 0.000 2.097 192 K HA -0.099 4.228 4.320 0.011 0.000 0.205 192 K C 1.948 178.570 176.600 0.037 0.000 1.050 192 K CA 1.240 57.434 56.287 -0.155 0.000 0.938 192 K CB -0.297 32.061 32.500 -0.237 0.000 0.718 192 K HN 0.388 nan 8.250 nan 0.000 0.442 193 Y N 1.469 121.734 120.300 -0.059 0.000 2.165 193 Y HA -0.246 4.310 4.550 0.011 0.000 0.286 193 Y C 2.035 177.912 175.900 -0.038 0.000 1.155 193 Y CA 1.201 59.277 58.100 -0.041 0.000 1.164 193 Y CB -0.123 38.310 38.460 -0.044 0.000 0.978 193 Y HN -0.036 nan 8.280 nan 0.000 0.513 194 L N -0.465 120.891 121.223 0.223 0.000 2.044 194 L HA -0.150 4.196 4.340 0.011 0.000 0.205 194 L C 2.280 179.173 176.870 0.038 0.000 1.075 194 L CA 1.970 56.929 54.840 0.199 0.000 0.747 194 L CB -1.536 40.762 42.059 0.398 0.000 0.903 194 L HN 0.442 nan 8.230 nan 0.000 0.435 195 Y N 0.566 120.509 120.300 -0.595 0.000 2.102 195 Y HA -0.353 4.203 4.550 0.011 0.000 0.280 195 Y C 2.160 177.861 175.900 -0.332 0.000 1.178 195 Y CA 2.311 59.799 58.100 -1.020 0.000 1.146 195 Y CB -0.454 37.418 38.460 -0.980 0.000 0.968 195 Y HN 0.333 nan 8.280 nan 0.000 0.504 196 D N 0.450 120.727 120.400 -0.204 0.000 2.149 196 D HA -0.199 4.447 4.640 0.011 0.000 0.198 196 D C 2.276 178.405 176.300 -0.284 0.000 0.990 196 D CA 1.831 55.677 54.000 -0.256 0.000 0.839 196 D CB -0.323 40.364 40.800 -0.188 0.000 0.948 196 D HN 0.527 nan 8.370 nan 0.000 0.460 197 I N -0.145 120.266 120.570 -0.264 0.000 2.179 197 I HA -0.299 3.878 4.170 0.011 0.000 0.242 197 I C 2.124 178.075 176.117 -0.277 0.000 1.088 197 I CA 1.082 62.215 61.300 -0.279 0.000 1.357 197 I CB -0.356 37.463 38.000 -0.302 0.000 1.051 197 I HN 0.015 nan 8.210 nan 0.000 0.409 198 Y N 0.073 120.290 120.300 -0.138 0.000 2.200 198 Y HA -0.237 4.319 4.550 0.010 0.000 0.290 198 Y C 2.365 178.157 175.900 -0.179 0.000 1.137 198 Y CA 1.055 59.102 58.100 -0.088 0.000 1.163 198 Y CB -0.390 38.096 38.460 0.043 0.000 0.988 198 Y HN 0.091 nan 8.280 nan 0.000 0.518 199 L N 0.900 121.992 121.223 -0.218 0.000 2.017 199 L HA -0.206 4.141 4.340 0.011 0.000 0.208 199 L C 2.347 179.126 176.870 -0.152 0.000 1.073 199 L CA 1.883 56.558 54.840 -0.274 0.000 0.745 199 L CB -0.708 41.037 42.059 -0.523 0.000 0.894 199 L HN 0.120 nan 8.230 nan 0.000 0.432 200 K N -0.744 119.562 120.400 -0.158 0.000 2.063 200 K HA -0.178 4.148 4.320 0.011 0.000 0.208 200 K C 1.968 178.520 176.600 -0.080 0.000 1.048 200 K CA 1.404 57.623 56.287 -0.114 0.000 0.928 200 K CB -0.263 32.160 32.500 -0.129 0.000 0.713 200 K HN 0.431 nan 8.250 nan 0.000 0.442 201 A N 0.818 123.590 122.820 -0.079 0.000 1.972 201 A HA -0.149 4.177 4.320 0.011 0.000 0.219 201 A C 1.484 179.059 177.584 -0.015 0.000 1.169 201 A CA 1.273 53.281 52.037 -0.048 0.000 0.635 201 A CB -0.232 18.736 19.000 -0.052 0.000 0.810 201 A HN 0.488 nan 8.150 nan 0.000 0.446 202 Q N -0.589 119.208 119.800 -0.006 0.000 2.242 202 Q HA 0.138 4.484 4.340 0.011 0.000 0.246 202 Q C -0.282 175.711 176.000 -0.011 0.000 0.883 202 Q CA -0.194 55.612 55.803 0.005 0.000 0.984 202 Q CB -0.338 28.417 28.738 0.029 0.000 1.096 202 Q HN 0.753 nan 8.270 nan 0.000 0.452 203 N N 0.336 119.021 118.700 -0.024 0.000 2.727 203 N HA -0.250 4.496 4.740 0.011 0.000 0.249 203 N C 0.414 175.909 175.510 -0.025 0.000 1.048 203 N CA 0.072 53.108 53.050 -0.024 0.000 0.714 203 N CB -0.748 37.730 38.487 -0.014 0.000 0.959 203 N HN 0.692 nan 8.380 nan 0.000 0.544 204 G N 0.139 108.916 108.800 -0.039 0.000 2.168 204 G HA2 -0.357 3.610 3.960 0.011 0.000 0.257 204 G HA3 -0.357 3.610 3.960 0.011 0.000 0.257 204 G C -0.018 174.871 174.900 -0.018 0.000 0.997 204 G CA 0.405 45.483 45.100 -0.036 0.000 0.708 204 G HN 0.707 nan 8.290 nan 0.000 0.520 205 N N 0.652 119.345 118.700 -0.012 0.000 2.466 205 N HA 0.215 4.962 4.740 0.011 0.000 0.263 205 N C 1.460 176.979 175.510 0.015 0.000 1.178 205 N CA 0.066 53.120 53.050 0.006 0.000 0.983 205 N CB 0.163 38.658 38.487 0.013 0.000 1.331 205 N HN 0.484 nan 8.380 nan 0.000 0.500 206 K N 1.721 122.136 120.400 0.026 0.000 2.504 206 K HA -0.035 4.292 4.320 0.011 0.000 0.195 206 K C 0.563 177.196 176.600 0.055 0.000 1.036 206 K CA 0.721 57.040 56.287 0.053 0.000 0.984 206 K CB 0.383 32.920 32.500 0.061 0.000 0.788 206 K HN 0.591 nan 8.250 nan 0.000 0.488 207 E N 0.170 120.397 120.200 0.045 0.000 2.442 207 E HA -0.003 4.353 4.350 0.011 0.000 0.195 207 E C 1.424 178.060 176.600 0.060 0.000 1.030 207 E CA 0.352 56.782 56.400 0.051 0.000 0.869 207 E CB 0.434 30.158 29.700 0.040 0.000 0.857 207 E HN 0.035 nan 8.360 nan 0.000 0.505 208 K N 0.021 120.456 120.400 0.057 0.000 2.370 208 K HA 0.165 4.491 4.320 0.011 0.000 0.194 208 K C -0.212 176.438 176.600 0.082 0.000 1.070 208 K CA 0.309 56.635 56.287 0.064 0.000 0.998 208 K CB 1.599 34.130 32.500 0.052 0.000 0.911 208 K HN -0.119 nan 8.250 nan 0.000 0.533 209 V N 3.058 123.021 119.914 0.082 0.000 2.325 209 V HA 0.345 4.472 4.120 0.011 0.000 0.280 209 V C -0.627 175.597 176.094 0.218 0.000 1.016 209 V CA -0.748 61.621 62.300 0.115 0.000 0.818 209 V CB 1.250 33.057 31.823 -0.027 0.000 1.019 209 V HN -0.019 nan 8.190 nan 0.000 0.434 210 L N 3.657 125.063 121.223 0.306 0.000 2.330 210 L HA 0.960 5.307 4.340 0.011 0.000 0.271 210 L C 0.257 177.301 176.870 0.289 0.000 1.013 210 L CA -0.413 54.565 54.840 0.229 0.000 0.816 210 L CB 1.943 44.083 42.059 0.135 0.000 1.287 210 L HN 0.670 nan 8.230 nan 0.000 0.435 211 A N 1.705 124.485 122.820 -0.066 0.000 2.343 211 A HA 0.775 5.101 4.320 0.011 0.000 0.308 211 A C -1.756 175.521 177.584 -0.512 0.000 1.092 211 A CA -0.349 51.574 52.037 -0.190 0.000 0.751 211 A CB 0.638 19.398 19.000 -0.400 0.000 1.203 211 A HN 0.537 nan 8.150 nan 0.000 0.452 212 Y N 0.820 120.975 120.300 -0.241 0.000 2.326 212 Y HA 0.468 5.025 4.550 0.011 0.000 0.331 212 Y C 0.289 175.911 175.900 -0.463 0.000 0.962 212 Y CA -0.321 57.636 58.100 -0.238 0.000 1.167 212 Y CB 1.895 40.293 38.460 -0.104 0.000 1.148 212 Y HN 0.779 nan 8.280 nan 0.000 0.463 213 E N 3.728 123.768 120.200 -0.267 0.000 2.175 213 E HA 0.295 4.651 4.350 0.011 0.000 0.278 213 E C -1.121 175.459 176.600 -0.033 0.000 0.969 213 E CA -0.738 55.491 56.400 -0.285 0.000 0.796 213 E CB 0.764 30.390 29.700 -0.123 0.000 1.104 213 E HN 0.802 nan 8.360 nan 0.000 0.395 214 H N 1.921 120.982 119.070 -0.016 0.000 2.595 214 H HA 0.419 4.981 4.556 0.011 0.000 0.346 214 H C -2.166 173.190 175.328 0.046 0.000 1.181 214 H CA -2.247 53.813 56.048 0.021 0.000 1.242 214 H CB 1.151 30.924 29.762 0.018 0.000 1.652 214 H HN 0.249 nan 8.280 nan 0.000 0.548 215 P HA 0.058 nan 4.420 nan 0.000 0.236 215 P C 0.721 178.064 177.300 0.071 0.000 1.177 215 P CA 0.692 63.824 63.100 0.053 0.000 0.773 215 P CB 0.047 31.791 31.700 0.073 0.000 0.878 216 G N -0.176 108.760 108.800 0.227 0.000 2.508 216 G HA2 0.451 4.417 3.960 0.011 0.000 0.278 216 G HA3 0.451 4.417 3.960 0.011 0.000 0.278 216 G C 0.523 175.519 174.900 0.160 0.000 1.389 216 G CA -0.009 45.238 45.100 0.246 0.000 1.050 216 G HN 0.228 nan 8.290 nan 0.000 0.522 217 G N -2.033 106.895 108.800 0.213 0.000 3.075 217 G HA2 0.344 4.310 3.960 0.011 0.000 0.156 217 G HA3 0.344 4.310 3.960 0.011 0.000 0.156 217 G C -0.541 174.518 174.900 0.265 0.000 1.403 217 G CA -0.439 44.770 45.100 0.181 0.000 1.033 217 G HN 0.649 nan 8.290 nan 0.000 0.589 218 H N 0.793 119.943 119.070 0.132 0.000 3.092 218 H HA 0.505 5.068 4.556 0.010 0.000 0.263 218 H C 0.317 175.732 175.328 0.146 0.000 1.611 218 H CA 0.028 56.161 56.048 0.141 0.000 1.457 218 H CB -0.795 29.020 29.762 0.087 0.000 1.731 218 H HN 0.430 nan 8.280 nan 0.000 0.532 219 M N 0.911 120.524 119.600 0.022 0.000 2.603 219 M HA 0.373 4.859 4.480 0.011 0.000 0.275 219 M C -1.666 174.624 176.300 -0.016 0.000 1.226 219 M CA -1.289 54.019 55.300 0.013 0.000 0.870 219 M CB 1.459 34.092 32.600 0.054 0.000 1.716 219 M HN -0.121 nan 8.290 nan 0.000 0.482 220 V N 2.861 122.779 119.914 0.007 0.000 2.508 220 V HA 0.371 4.497 4.120 0.011 0.000 0.281 220 V C -1.866 174.140 176.094 -0.147 0.000 1.041 220 V CA -0.926 61.374 62.300 -0.001 0.000 1.016 220 V CB 0.393 32.288 31.823 0.119 0.000 0.984 220 V HN 0.694 nan 8.190 nan 0.000 0.478 221 P HA 0.202 nan 4.420 nan 0.000 0.274 221 P C -0.106 177.090 177.300 -0.173 0.000 1.231 221 P CA -0.289 62.580 63.100 -0.385 0.000 0.790 221 P CB 0.725 32.122 31.700 -0.505 0.000 0.951 222 N N -0.228 118.394 118.700 -0.129 0.000 2.129 222 N HA 0.020 4.767 4.740 0.011 0.000 0.222 222 N C 0.318 175.792 175.510 -0.060 0.000 1.303 222 N CA -0.375 52.628 53.050 -0.078 0.000 0.897 222 N CB 0.339 38.791 38.487 -0.058 0.000 1.093 222 N HN 0.170 nan 8.380 nan 0.000 0.501 223 K N 3.214 123.580 120.400 -0.056 0.000 2.472 223 K HA -0.033 4.294 4.320 0.011 0.000 0.280 223 K C 1.250 177.832 176.600 -0.031 0.000 1.028 223 K CA 0.165 56.434 56.287 -0.029 0.000 1.045 223 K CB 1.170 33.665 32.500 -0.008 0.000 0.902 223 K HN 0.352 nan 8.250 nan 0.000 0.478 224 K N 2.989 123.374 120.400 -0.023 0.000 2.059 224 K HA -0.236 4.090 4.320 0.011 0.000 0.212 224 K C 0.679 177.265 176.600 -0.023 0.000 1.050 224 K CA 2.489 58.762 56.287 -0.024 0.000 0.927 224 K CB -0.261 32.229 32.500 -0.016 0.000 0.714 224 K HN 0.601 nan 8.250 nan 0.000 0.447 225 D N 0.200 120.595 120.400 -0.009 0.000 2.363 225 D HA -0.015 4.631 4.640 0.011 0.000 0.220 225 D C 1.650 177.952 176.300 0.003 0.000 0.994 225 D CA 0.385 54.386 54.000 0.002 0.000 0.890 225 D CB 0.148 40.958 40.800 0.016 0.000 0.906 225 D HN 0.233 nan 8.370 nan 0.000 0.530 226 I N 0.803 121.365 120.570 -0.014 0.000 2.512 226 I HA 0.016 4.192 4.170 0.011 0.000 0.247 226 I C 2.424 178.465 176.117 -0.126 0.000 1.094 226 I CA 0.521 61.801 61.300 -0.033 0.000 1.427 226 I CB -0.639 37.356 38.000 -0.007 0.000 1.149 226 I HN 0.153 nan 8.210 nan 0.000 0.438 227 I N -0.957 119.548 120.570 -0.108 0.000 2.617 227 I HA -0.080 4.096 4.170 0.011 0.000 0.256 227 I C 2.618 178.659 176.117 -0.127 0.000 1.167 227 I CA 0.891 62.111 61.300 -0.133 0.000 1.469 227 I CB -0.449 37.494 38.000 -0.096 0.000 1.098 227 I HN 0.036 nan 8.210 nan 0.000 0.436 228 R N 1.588 122.034 120.500 -0.089 0.000 2.070 228 R HA -0.039 4.308 4.340 0.011 0.000 0.233 228 R C -0.166 176.083 176.300 -0.084 0.000 1.137 228 R CA 1.927 57.986 56.100 -0.068 0.000 0.945 228 R CB -1.761 28.517 30.300 -0.038 0.000 0.845 228 R HN 0.405 nan 8.270 nan 0.000 0.430 229 P HA -0.140 nan 4.420 nan 0.000 0.217 229 P C 1.303 178.482 177.300 -0.201 0.000 1.150 229 P CA 1.372 64.423 63.100 -0.082 0.000 0.832 229 P CB -0.117 31.586 31.700 0.005 0.000 0.787 230 I N -0.833 119.487 120.570 -0.416 0.000 2.179 230 I HA -0.196 3.981 4.170 0.011 0.000 0.242 230 I C 2.339 178.332 176.117 -0.208 0.000 1.088 230 I CA 1.341 62.346 61.300 -0.490 0.000 1.357 230 I CB -0.751 36.935 38.000 -0.523 0.000 1.051 230 I HN -0.195 nan 8.210 nan 0.000 0.409 231 V N 0.613 120.440 119.914 -0.145 0.000 2.515 231 V HA -0.238 3.888 4.120 0.011 0.000 0.250 231 V C 2.282 178.347 176.094 -0.048 0.000 1.058 231 V CA 1.695 63.949 62.300 -0.077 0.000 1.064 231 V CB -0.683 31.107 31.823 -0.055 0.000 0.675 231 V HN 0.430 nan 8.190 nan 0.000 0.461 232 E N -0.363 119.809 120.200 -0.046 0.000 2.085 232 E HA -0.244 4.112 4.350 0.011 0.000 0.194 232 E C 2.404 179.005 176.600 0.001 0.000 0.994 232 E CA 1.230 57.621 56.400 -0.015 0.000 0.801 232 E CB -0.148 29.549 29.700 -0.004 0.000 0.743 232 E HN 0.569 nan 8.360 nan 0.000 0.453 233 Q N 0.278 120.080 119.800 0.004 0.000 2.084 233 Q HA -0.149 4.197 4.340 0.011 0.000 0.202 233 Q C 2.352 178.361 176.000 0.014 0.000 0.978 233 Q CA 1.091 56.913 55.803 0.033 0.000 0.844 233 Q CB -0.210 28.578 28.738 0.083 0.000 0.898 233 Q HN 0.416 nan 8.270 nan 0.000 0.426 234 I N 0.980 121.541 120.570 -0.014 0.000 2.142 234 I HA -0.277 3.899 4.170 0.011 0.000 0.240 234 I C 2.598 178.713 176.117 -0.004 0.000 1.078 234 I CA 1.803 63.091 61.300 -0.020 0.000 1.343 234 I CB -0.689 37.287 38.000 -0.041 0.000 1.046 234 I HN 0.290 nan 8.210 nan 0.000 0.405 235 T N -2.552 112.001 114.554 -0.002 0.000 2.821 235 T HA -0.124 4.232 4.350 0.011 0.000 0.267 235 T C 2.035 176.742 174.700 0.011 0.000 1.046 235 T CA 1.486 63.589 62.100 0.005 0.000 1.139 235 T CB -0.494 68.375 68.868 0.003 0.000 0.871 235 T HN 0.156 nan 8.240 nan 0.000 0.454 236 S N 1.515 117.223 115.700 0.013 0.000 2.365 236 S HA -0.120 4.356 4.470 0.011 0.000 0.225 236 S C 2.489 177.102 174.600 0.021 0.000 1.039 236 S CA 1.519 59.731 58.200 0.019 0.000 1.033 236 S CB -0.686 62.529 63.200 0.025 0.000 0.887 236 S HN 0.646 nan 8.310 nan 0.000 0.447 237 S N 1.239 116.953 115.700 0.022 0.000 2.382 237 S HA 0.082 4.558 4.470 0.011 0.000 0.228 237 S C 1.672 176.289 174.600 0.027 0.000 1.027 237 S CA 0.811 59.027 58.200 0.027 0.000 0.991 237 S CB -0.282 62.934 63.200 0.027 0.000 0.823 237 S HN 0.386 nan 8.310 nan 0.000 0.469 238 L N 0.920 122.157 121.223 0.022 0.000 2.395 238 L HA 0.018 4.364 4.340 0.011 0.000 0.218 238 L C 2.220 179.102 176.870 0.021 0.000 1.130 238 L CA 0.717 55.572 54.840 0.025 0.000 0.826 238 L CB -0.335 41.738 42.059 0.023 0.000 0.941 238 L HN 0.330 nan 8.230 nan 0.000 0.451 239 Q N -0.127 119.684 119.800 0.018 0.000 2.432 239 Q HA 0.008 4.354 4.340 0.011 0.000 0.205 239 Q C 0.121 176.129 176.000 0.014 0.000 0.945 239 Q CA 0.141 55.953 55.803 0.014 0.000 0.924 239 Q CB 0.312 29.057 28.738 0.013 0.000 1.016 239 Q HN 0.511 nan 8.270 nan 0.000 0.503 240 E N 0.458 120.669 120.200 0.018 0.000 2.390 240 E HA 0.265 4.622 4.350 0.011 0.000 0.261 240 E C -0.280 176.328 176.600 0.014 0.000 1.076 240 E CA -0.387 56.023 56.400 0.017 0.000 0.905 240 E CB 0.715 30.428 29.700 0.022 0.000 0.984 240 E HN 0.205 nan 8.360 nan 0.000 0.427 241 A N 0.000 122.826 122.820 0.010 0.000 2.254 241 A HA 0.000 4.326 4.320 0.011 0.000 0.244 241 A CA 0.000 52.040 52.037 0.004 0.000 0.836 241 A CB 0.000 19.001 19.000 0.002 0.000 0.831 241 A HN 0.000 nan 8.150 nan 0.000 0.486