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 1r8y_1_B DATA FIRST_RESID 1 DATA SEQUENCE VDSVYRTRSL GVAAEGLPDQ YADGEAARVW QLYIGDTRSR TAEYKAWLLG DATA SEQUENCE LLRQHGCHRV LDVACGTGVD SIMLVEEGFS VMSVDASDKM LKYALKERWN DATA SEQUENCE RRKEPSFDNW VIEEANWLTL DKDVLSGDGF DAVICLGNSF AHLPDCKGDQ DATA SEQUENCE SEHRLALKNI ASMVRPGGLL VIDHRNYDYI LSTGCAPPGK NIYYKSDLTK DATA SEQUENCE DITTSVLTVN NKAHMVTLDY TVQVXXXXXX XXXXFSKFRL SYYPHCLASF DATA SEQUENCE TELVRAAFGG RCQHSVLGDF KPYKPGQAYV PCYFIHVLKK TD 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.100 176.094 0.009 0.000 1.182 1 V CA 0.000 62.304 62.300 0.007 0.000 1.235 1 V CB 0.000 31.828 31.823 0.008 0.000 1.184 2 D N -0.545 119.863 120.400 0.013 0.000 2.643 2 D HA 0.485 5.125 4.640 0.000 0.000 0.283 2 D C -0.889 175.425 176.300 0.023 0.000 1.242 2 D CA 0.348 54.359 54.000 0.017 0.000 0.863 2 D CB 1.906 42.718 40.800 0.019 0.000 1.382 2 D HN 0.631 nan 8.370 nan 0.000 0.444 3 S N 0.395 116.113 115.700 0.031 0.000 3.324 3 S HA 0.211 4.681 4.470 0.000 0.000 0.229 3 S C 0.913 175.548 174.600 0.058 0.000 1.417 3 S CA -0.731 57.489 58.200 0.034 0.000 1.211 3 S CB -0.846 62.371 63.200 0.028 0.000 1.157 3 S HN 0.426 nan 8.310 nan 0.000 0.491 4 V N 0.646 120.594 119.914 0.056 0.000 2.583 4 V HA -0.021 4.099 4.120 0.000 0.000 0.302 4 V C 0.050 176.225 176.094 0.134 0.000 1.033 4 V CA 0.057 62.407 62.300 0.084 0.000 1.194 4 V CB -0.644 31.215 31.823 0.060 0.000 0.879 4 V HN 0.574 nan 8.190 nan 0.000 0.482 5 Y N 6.788 127.088 120.300 0.001 0.000 2.812 5 Y HA 0.462 5.013 4.550 0.000 0.000 0.354 5 Y C 1.028 176.926 175.900 -0.003 0.000 1.276 5 Y CA -1.574 56.525 58.100 -0.002 0.000 1.639 5 Y CB -0.451 38.008 38.460 -0.002 0.000 1.741 5 Y HN 0.802 nan 8.280 nan 0.000 0.479 6 R N 0.823 121.479 120.500 0.259 0.000 2.740 6 R HA -0.092 4.248 4.340 0.000 0.000 0.263 6 R C 1.168 177.583 176.300 0.191 0.000 0.997 6 R CA 1.039 57.235 56.100 0.160 0.000 1.108 6 R CB 0.586 30.938 30.300 0.087 0.000 0.969 6 R HN 0.453 nan 8.270 nan 0.000 0.431 7 T N 1.741 116.350 114.554 0.091 0.000 2.937 7 T HA -0.016 4.334 4.350 0.000 0.000 0.260 7 T C 0.334 175.072 174.700 0.063 0.000 1.051 7 T CA 0.945 63.089 62.100 0.073 0.000 1.141 7 T CB 0.208 69.080 68.868 0.006 0.000 0.879 7 T HN 0.591 nan 8.240 nan 0.000 0.459 8 R N -0.224 120.295 120.500 0.032 0.000 2.710 8 R HA 0.610 4.950 4.340 0.000 0.000 0.270 8 R C -1.009 175.293 176.300 0.003 0.000 1.021 8 R CA -0.736 55.371 56.100 0.012 0.000 0.889 8 R CB 0.973 31.266 30.300 -0.012 0.000 1.243 8 R HN -0.103 nan 8.270 nan 0.000 0.464 9 S N 1.438 117.137 115.700 -0.002 0.000 2.566 9 S HA 0.084 4.554 4.470 0.000 0.000 0.280 9 S C 0.522 175.118 174.600 -0.008 0.000 1.343 9 S CA -0.404 57.794 58.200 -0.003 0.000 1.036 9 S CB 0.168 63.363 63.200 -0.008 0.000 0.866 9 S HN 0.332 nan 8.310 nan 0.000 0.526 10 L N 2.224 123.449 121.223 0.004 0.000 2.462 10 L HA 0.389 4.730 4.340 0.000 0.000 0.272 10 L C 1.486 178.357 176.870 0.002 0.000 1.166 10 L CA 0.519 55.365 54.840 0.010 0.000 0.880 10 L CB -0.078 42.003 42.059 0.037 0.000 1.142 10 L HN 1.061 nan 8.230 nan 0.000 0.473 11 G N 2.142 110.938 108.800 -0.007 0.000 2.176 11 G HA2 -0.233 3.727 3.960 0.000 0.000 0.232 11 G HA3 -0.233 3.727 3.960 0.000 0.000 0.232 11 G C 0.084 174.971 174.900 -0.022 0.000 0.986 11 G CA 0.039 45.132 45.100 -0.011 0.000 0.643 11 G HN 0.665 nan 8.290 nan 0.000 0.522 12 V N -1.474 118.423 119.914 -0.028 0.000 3.262 12 V HA 0.983 5.103 4.120 0.000 0.000 0.313 12 V C 0.417 176.487 176.094 -0.040 0.000 1.070 12 V CA 0.058 62.340 62.300 -0.030 0.000 1.049 12 V CB 1.712 33.520 31.823 -0.025 0.000 1.157 12 V HN 1.993 nan 8.190 nan 0.000 0.454 13 A N 0.632 123.430 122.820 -0.036 0.000 2.539 13 A HA 1.012 5.332 4.320 0.000 0.000 0.296 13 A C -0.306 177.257 177.584 -0.035 0.000 1.073 13 A CA -0.345 51.668 52.037 -0.040 0.000 0.700 13 A CB 1.537 20.513 19.000 -0.039 0.000 1.296 13 A HN 2.229 nan 8.150 nan 0.000 0.405 14 A N 0.235 123.033 122.820 -0.036 0.000 2.346 14 A HA 0.738 5.058 4.320 0.000 0.000 0.313 14 A C 0.343 177.909 177.584 -0.030 0.000 1.140 14 A CA -0.266 51.753 52.037 -0.030 0.000 0.826 14 A CB 0.751 19.734 19.000 -0.028 0.000 1.332 14 A HN 0.805 nan 8.150 nan 0.000 0.457 15 E N 0.542 120.725 120.200 -0.027 0.000 2.028 15 E HA 0.017 4.368 4.350 0.000 0.000 0.190 15 E C 2.040 178.624 176.600 -0.026 0.000 0.984 15 E CA 1.757 58.140 56.400 -0.027 0.000 0.800 15 E CB -0.349 29.335 29.700 -0.025 0.000 0.758 15 E HN 0.825 nan 8.360 nan 0.000 0.448 16 G N 0.978 109.764 108.800 -0.023 0.000 2.469 16 G HA2 -0.183 3.778 3.960 0.000 0.000 0.220 16 G HA3 -0.183 3.778 3.960 0.000 0.000 0.220 16 G C 0.413 175.299 174.900 -0.024 0.000 1.136 16 G CA 0.777 45.864 45.100 -0.022 0.000 0.759 16 G HN 0.079 nan 8.290 nan 0.000 0.562 17 L N 0.635 121.841 121.223 -0.028 0.000 2.334 17 L HA 0.431 4.771 4.340 0.000 0.000 0.275 17 L C -2.310 174.539 176.870 -0.035 0.000 1.036 17 L CA -2.307 52.514 54.840 -0.031 0.000 0.807 17 L CB 1.377 43.414 42.059 -0.037 0.000 1.231 17 L HN -0.178 nan 8.230 nan 0.000 0.438 18 P HA 0.080 nan 4.420 nan 0.000 0.268 18 P C -0.946 176.324 177.300 -0.050 0.000 1.205 18 P CA -0.289 62.792 63.100 -0.031 0.000 0.771 18 P CB 0.342 32.030 31.700 -0.021 0.000 0.858 19 D N 2.541 122.914 120.400 -0.045 0.000 2.419 19 D HA -0.052 4.588 4.640 0.000 0.000 0.236 19 D C 1.415 177.651 176.300 -0.108 0.000 1.165 19 D CA 0.064 54.026 54.000 -0.064 0.000 0.882 19 D CB 0.382 41.158 40.800 -0.039 0.000 1.201 19 D HN 0.343 nan 8.370 nan 0.000 0.443 20 Q N 0.980 120.676 119.800 -0.175 0.000 2.643 20 Q HA -0.295 4.045 4.340 0.000 0.000 0.343 20 Q C 1.172 176.832 176.000 -0.567 0.000 0.795 20 Q CA 2.175 57.742 55.803 -0.393 0.000 1.005 20 Q CB -0.997 27.586 28.738 -0.258 0.000 1.081 20 Q HN 0.719 nan 8.270 nan 0.000 0.785 21 Y N -1.154 119.133 120.300 -0.022 0.000 2.660 21 Y HA 0.509 5.059 4.550 0.000 0.000 0.254 21 Y C 1.448 177.343 175.900 -0.008 0.000 1.176 21 Y CA 0.314 58.403 58.100 -0.018 0.000 1.195 21 Y CB 0.004 38.446 38.460 -0.032 0.000 1.190 21 Y HN 0.342 nan 8.280 nan 0.000 0.535 22 A N 0.614 123.481 122.820 0.078 0.000 2.084 22 A HA -0.211 4.109 4.320 0.000 0.000 0.221 22 A C 1.112 178.750 177.584 0.089 0.000 1.161 22 A CA 2.246 54.329 52.037 0.077 0.000 0.653 22 A CB -0.419 18.607 19.000 0.044 0.000 0.802 22 A HN 0.474 nan 8.150 nan 0.000 0.457 23 D N -1.972 118.475 120.400 0.077 0.000 2.819 23 D HA 0.330 4.971 4.640 0.000 0.000 0.326 23 D C 0.455 176.803 176.300 0.080 0.000 1.408 23 D CA 0.262 54.307 54.000 0.075 0.000 0.811 23 D CB -0.750 40.081 40.800 0.053 0.000 1.148 23 D HN 0.207 nan 8.370 nan 0.000 0.457 24 G N -0.082 108.779 108.800 0.102 0.000 2.562 24 G HA2 0.124 4.084 3.960 0.000 0.000 0.275 24 G HA3 0.124 4.084 3.960 0.000 0.000 0.275 24 G C 0.790 175.747 174.900 0.095 0.000 1.196 24 G CA -0.447 44.715 45.100 0.102 0.000 0.908 24 G HN 0.004 nan 8.290 nan 0.000 0.524 25 E N 0.281 120.534 120.200 0.089 0.000 2.063 25 E HA -0.353 3.997 4.350 0.000 0.000 0.221 25 E C 2.842 179.513 176.600 0.118 0.000 1.052 25 E CA 2.055 58.513 56.400 0.097 0.000 0.891 25 E CB -0.394 29.362 29.700 0.093 0.000 0.792 25 E HN 0.494 nan 8.360 nan 0.000 0.482 26 A N 1.207 124.100 122.820 0.122 0.000 1.883 26 A HA -0.189 4.132 4.320 0.000 0.000 0.217 26 A C 2.416 180.081 177.584 0.135 0.000 1.186 26 A CA 2.567 54.701 52.037 0.163 0.000 0.624 26 A CB -0.798 18.288 19.000 0.144 0.000 0.822 26 A HN 0.381 nan 8.150 nan 0.000 0.444 27 A N -0.013 122.867 122.820 0.101 0.000 1.892 27 A HA -0.231 4.089 4.320 0.000 0.000 0.218 27 A C 2.221 179.929 177.584 0.206 0.000 1.188 27 A CA 1.750 53.869 52.037 0.137 0.000 0.631 27 A CB -0.547 18.519 19.000 0.110 0.000 0.822 27 A HN 0.516 nan 8.150 nan 0.000 0.447 28 R N -0.224 120.360 120.500 0.140 0.000 2.091 28 R HA -0.138 4.202 4.340 0.000 0.000 0.238 28 R C 2.098 178.443 176.300 0.075 0.000 1.136 28 R CA 1.739 57.904 56.100 0.108 0.000 0.959 28 R CB -1.521 28.831 30.300 0.087 0.000 0.856 28 R HN 0.527 nan 8.270 nan 0.000 0.437 29 V N -0.555 119.414 119.914 0.090 0.000 2.358 29 V HA -0.200 3.920 4.120 0.000 0.000 0.246 29 V C 2.157 178.174 176.094 -0.129 0.000 1.047 29 V CA 1.516 63.860 62.300 0.075 0.000 1.035 29 V CB -1.019 30.953 31.823 0.247 0.000 0.658 29 V HN 0.401 nan 8.190 nan 0.000 0.452 30 W N 1.641 122.607 121.300 -0.556 0.000 2.350 30 W HA -0.199 4.461 4.660 0.000 0.000 0.289 30 W C 2.456 178.758 176.519 -0.361 0.000 1.215 30 W CA 2.098 58.897 57.345 -0.910 0.000 1.236 30 W CB -0.180 28.789 29.460 -0.817 0.000 1.130 30 W HN 0.312 nan 8.180 nan 0.000 0.541 31 Q N 0.217 119.808 119.800 -0.349 0.000 2.079 31 Q HA -0.192 4.148 4.340 0.000 0.000 0.200 31 Q C 2.344 178.075 176.000 -0.448 0.000 0.974 31 Q CA 1.672 57.161 55.803 -0.524 0.000 0.840 31 Q CB -0.954 27.683 28.738 -0.168 0.000 0.898 31 Q HN 0.411 nan 8.270 nan 0.000 0.430 32 L N 0.118 121.197 121.223 -0.240 0.000 2.043 32 L HA -0.240 4.100 4.340 0.000 0.000 0.212 32 L C 2.567 179.332 176.870 -0.176 0.000 1.075 32 L CA 1.615 56.362 54.840 -0.155 0.000 0.752 32 L CB -0.549 41.488 42.059 -0.036 0.000 0.891 32 L HN 0.231 nan 8.230 nan 0.000 0.432 33 Y N 1.317 121.401 120.300 -0.359 0.000 2.133 33 Y HA -0.237 4.313 4.550 0.000 0.000 0.287 33 Y C 2.460 178.117 175.900 -0.405 0.000 1.134 33 Y CA 1.937 59.848 58.100 -0.315 0.000 1.133 33 Y CB -0.305 37.970 38.460 -0.307 0.000 0.987 33 Y HN 0.187 nan 8.280 nan 0.000 0.502 34 I N -1.477 118.592 120.570 -0.835 0.000 2.567 34 I HA 0.012 4.182 4.170 0.000 0.000 0.257 34 I C 2.040 177.749 176.117 -0.679 0.000 1.184 34 I CA 1.733 62.507 61.300 -0.877 0.000 1.451 34 I CB -0.879 36.518 38.000 -1.005 0.000 1.089 34 I HN 0.284 nan 8.210 nan 0.000 0.441 35 G N 0.960 109.408 108.800 -0.587 0.000 2.838 35 G HA2 -0.144 3.816 3.960 0.000 0.000 0.210 35 G HA3 -0.144 3.816 3.960 0.000 0.000 0.210 35 G C 1.297 176.012 174.900 -0.308 0.000 1.153 35 G CA 0.592 45.429 45.100 -0.438 0.000 0.778 35 G HN 0.590 nan 8.290 nan 0.000 0.539 36 D N 1.488 121.706 120.400 -0.303 0.000 2.350 36 D HA -0.074 4.566 4.640 0.000 0.000 0.213 36 D C 0.814 176.988 176.300 -0.210 0.000 1.031 36 D CA 0.385 54.270 54.000 -0.192 0.000 0.861 36 D CB -0.357 40.378 40.800 -0.107 0.000 0.926 36 D HN 0.191 nan 8.370 nan 0.000 0.520 37 T N -0.091 114.248 114.554 -0.357 0.000 2.761 37 T HA 0.115 4.466 4.350 0.000 0.000 0.262 37 T C 0.380 174.793 174.700 -0.477 0.000 0.968 37 T CA -0.184 61.648 62.100 -0.447 0.000 1.235 37 T CB 0.469 69.002 68.868 -0.559 0.000 0.925 37 T HN 0.210 nan 8.240 nan 0.000 0.545 38 R N 2.141 122.523 120.500 -0.197 0.000 3.304 38 R HA 0.299 4.639 4.340 0.000 0.000 0.262 38 R C -0.858 175.593 176.300 0.253 0.000 0.972 38 R CA 0.010 56.109 56.100 -0.002 0.000 0.829 38 R CB 0.263 30.537 30.300 -0.043 0.000 1.583 38 R HN 0.795 nan 8.270 nan 0.000 0.422 39 S N 1.772 117.570 115.700 0.162 0.000 4.045 39 S HA -0.218 4.252 4.470 0.000 0.000 0.208 39 S C 0.244 174.977 174.600 0.222 0.000 0.369 39 S CA 0.795 59.090 58.200 0.159 0.000 1.395 39 S CB -0.833 62.424 63.200 0.095 0.000 1.660 39 S HN 0.521 nan 8.310 nan 0.000 0.307 40 R N 2.806 123.464 120.500 0.263 0.000 2.449 40 R HA 0.147 4.487 4.340 0.000 0.000 0.296 40 R C 0.853 177.168 176.300 0.025 0.000 1.047 40 R CA 0.366 56.535 56.100 0.115 0.000 1.018 40 R CB 0.320 30.684 30.300 0.107 0.000 0.962 40 R HN 0.803 nan 8.270 nan 0.000 0.428 41 T N 2.046 116.598 114.554 -0.004 0.000 2.902 41 T HA 0.079 4.429 4.350 0.000 0.000 0.301 41 T C 1.404 176.113 174.700 0.016 0.000 1.012 41 T CA -0.046 62.069 62.100 0.025 0.000 1.151 41 T CB 1.481 70.368 68.868 0.032 0.000 0.946 41 T HN 0.669 nan 8.240 nan 0.000 0.542 42 A N 2.915 125.734 122.820 -0.002 0.000 1.933 42 A HA -0.066 4.254 4.320 0.000 0.000 0.218 42 A C 2.338 179.890 177.584 -0.052 0.000 1.175 42 A CA 1.239 53.258 52.037 -0.030 0.000 0.628 42 A CB -0.744 18.242 19.000 -0.023 0.000 0.814 42 A HN 0.939 nan 8.150 nan 0.000 0.444 43 E N -0.839 119.343 120.200 -0.031 0.000 2.119 43 E HA -0.285 4.065 4.350 0.000 0.000 0.221 43 E C 1.817 178.262 176.600 -0.259 0.000 1.062 43 E CA 2.137 58.496 56.400 -0.068 0.000 0.894 43 E CB -0.725 29.011 29.700 0.060 0.000 0.785 43 E HN 0.770 nan 8.360 nan 0.000 0.472 44 Y N 1.502 121.580 120.300 -0.370 0.000 2.089 44 Y HA -0.190 4.361 4.550 0.000 0.000 0.282 44 Y C 2.266 178.034 175.900 -0.220 0.000 1.139 44 Y CA 2.057 59.871 58.100 -0.477 0.000 1.123 44 Y CB -0.573 37.859 38.460 -0.047 0.000 0.980 44 Y HN -0.070 nan 8.280 nan 0.000 0.493 45 K N 0.172 120.376 120.400 -0.326 0.000 2.173 45 K HA -0.188 4.132 4.320 0.000 0.000 0.207 45 K C 2.272 178.715 176.600 -0.262 0.000 1.046 45 K CA 1.533 57.586 56.287 -0.391 0.000 0.929 45 K CB -0.436 31.924 32.500 -0.232 0.000 0.720 45 K HN 0.448 nan 8.250 nan 0.000 0.453 46 A N -0.278 122.431 122.820 -0.186 0.000 1.935 46 A HA -0.109 4.212 4.320 0.000 0.000 0.214 46 A C 1.936 179.444 177.584 -0.126 0.000 1.178 46 A CA 0.827 52.785 52.037 -0.132 0.000 0.640 46 A CB -0.717 18.229 19.000 -0.090 0.000 0.825 46 A HN 0.586 nan 8.150 nan 0.000 0.447 47 W N 0.570 121.652 121.300 -0.363 0.000 2.380 47 W HA -0.132 4.528 4.660 0.000 0.000 0.317 47 W C 1.649 178.056 176.519 -0.186 0.000 1.196 47 W CA 1.772 58.925 57.345 -0.321 0.000 1.307 47 W CB -0.549 28.541 29.460 -0.617 0.000 1.157 47 W HN 0.252 nan 8.180 nan 0.000 0.483 48 L N 1.073 122.030 121.223 -0.444 0.000 2.012 48 L HA -0.207 4.134 4.340 0.000 0.000 0.210 48 L C 2.457 178.998 176.870 -0.549 0.000 1.073 48 L CA 2.092 56.485 54.840 -0.745 0.000 0.748 48 L CB -1.230 40.619 42.059 -0.351 0.000 0.891 48 L HN 0.171 nan 8.230 nan 0.000 0.431 49 L N -0.934 120.076 121.223 -0.354 0.000 2.079 49 L HA -0.159 4.181 4.340 0.000 0.000 0.210 49 L C 2.488 179.264 176.870 -0.157 0.000 1.081 49 L CA 1.312 56.045 54.840 -0.179 0.000 0.752 49 L CB -1.557 40.441 42.059 -0.100 0.000 0.896 49 L HN 0.509 nan 8.230 nan 0.000 0.433 50 G N 0.333 108.990 108.800 -0.238 0.000 2.433 50 G HA2 -0.285 3.675 3.960 0.000 0.000 0.216 50 G HA3 -0.285 3.675 3.960 0.000 0.000 0.216 50 G C 1.586 176.367 174.900 -0.200 0.000 1.186 50 G CA 0.733 45.722 45.100 -0.185 0.000 0.779 50 G HN 0.215 nan 8.290 nan 0.000 0.543 51 L N 0.501 121.500 121.223 -0.373 0.000 1.994 51 L HA 0.042 4.382 4.340 0.000 0.000 0.208 51 L C 2.845 179.670 176.870 -0.075 0.000 1.071 51 L CA 1.437 56.117 54.840 -0.268 0.000 0.745 51 L CB -0.448 41.271 42.059 -0.566 0.000 0.892 51 L HN 0.214 nan 8.230 nan 0.000 0.431 52 L N -0.874 120.265 121.223 -0.140 0.000 2.012 52 L HA -0.257 4.084 4.340 0.000 0.000 0.210 52 L C 2.769 179.733 176.870 0.155 0.000 1.073 52 L CA 1.647 56.493 54.840 0.010 0.000 0.748 52 L CB -0.564 41.438 42.059 -0.094 0.000 0.891 52 L HN 0.260 nan 8.230 nan 0.000 0.431 53 R N -0.653 119.925 120.500 0.131 0.000 2.148 53 R HA -0.149 4.191 4.340 0.000 0.000 0.223 53 R C 2.285 178.593 176.300 0.014 0.000 1.088 53 R CA 0.715 56.863 56.100 0.081 0.000 0.985 53 R CB -0.189 30.130 30.300 0.032 0.000 0.880 53 R HN 0.413 nan 8.270 nan 0.000 0.451 54 Q N 0.035 119.817 119.800 -0.031 0.000 2.226 54 Q HA -0.181 4.159 4.340 0.000 0.000 0.204 54 Q C 0.410 176.279 176.000 -0.218 0.000 0.975 54 Q CA 1.564 57.286 55.803 -0.135 0.000 0.866 54 Q CB 0.173 28.801 28.738 -0.184 0.000 0.915 54 Q HN 0.541 nan 8.270 nan 0.000 0.440 55 H N -2.165 116.903 119.070 -0.003 0.000 2.528 55 H HA 0.265 4.821 4.556 0.000 0.000 0.282 55 H C 0.512 175.860 175.328 0.034 0.000 1.097 55 H CA 0.370 56.425 56.048 0.012 0.000 1.121 55 H CB 1.083 30.850 29.762 0.008 0.000 1.590 55 H HN 0.424 nan 8.280 nan 0.000 0.553 56 G N 0.801 109.673 108.800 0.121 0.000 2.225 56 G HA2 -0.340 3.620 3.960 0.000 0.000 0.267 56 G HA3 -0.340 3.620 3.960 0.000 0.000 0.267 56 G C 0.185 175.171 174.900 0.144 0.000 1.024 56 G CA 0.302 45.460 45.100 0.097 0.000 0.784 56 G HN 0.443 nan 8.290 nan 0.000 0.507 57 C N -1.183 118.240 119.300 0.204 0.000 2.644 57 C HA 0.587 5.048 4.460 0.000 0.000 0.417 57 C C 1.407 176.622 174.990 0.375 0.000 1.304 57 C CA 0.670 59.839 59.018 0.252 0.000 2.035 57 C CB 0.903 28.772 27.740 0.214 0.000 2.673 57 C HN 0.653 nan 8.230 nan 0.000 0.602 58 H N -0.123 119.085 119.070 0.231 0.000 2.312 58 H HA 0.268 4.824 4.556 0.000 0.000 0.215 58 H C 0.689 176.188 175.328 0.285 0.000 0.870 58 H CA 0.076 56.266 56.048 0.236 0.000 0.982 58 H CB 0.289 30.097 29.762 0.077 0.000 1.330 58 H HN 0.540 nan 8.280 nan 0.000 0.399 59 R N 1.703 122.345 120.500 0.236 0.000 2.196 59 R HA 0.408 4.748 4.340 0.000 0.000 0.340 59 R C -1.206 175.293 176.300 0.332 0.000 1.043 59 R CA -0.369 55.873 56.100 0.237 0.000 0.883 59 R CB 1.109 31.555 30.300 0.244 0.000 1.078 59 R HN 0.040 nan 8.270 nan 0.000 0.462 60 V N 5.115 125.164 119.914 0.225 0.000 2.628 60 V HA 0.390 4.510 4.120 0.000 0.000 0.306 60 V C -0.709 175.270 176.094 -0.190 0.000 1.045 60 V CA -0.966 61.356 62.300 0.038 0.000 0.905 60 V CB 2.006 33.768 31.823 -0.103 0.000 0.997 60 V HN 0.491 nan 8.190 nan 0.000 0.436 61 L N 3.591 124.534 121.223 -0.467 0.000 2.319 61 L HA 0.629 4.969 4.340 0.000 0.000 0.281 61 L C -0.708 176.013 176.870 -0.249 0.000 1.005 61 L CA 0.003 54.447 54.840 -0.660 0.000 0.828 61 L CB 1.537 42.832 42.059 -1.274 0.000 1.227 61 L HN 0.688 nan 8.230 nan 0.000 0.415 62 D N 3.684 124.016 120.400 -0.113 0.000 2.412 62 D HA 0.192 4.832 4.640 0.000 0.000 0.224 62 D C 0.696 177.035 176.300 0.066 0.000 1.093 62 D CA -0.192 53.814 54.000 0.011 0.000 0.850 62 D CB 1.536 42.375 40.800 0.065 0.000 1.046 62 D HN 0.408 nan 8.370 nan 0.000 0.507 63 V N 1.829 121.825 119.914 0.136 0.000 3.647 63 V HA 0.526 4.647 4.120 0.000 0.000 0.279 63 V C 0.799 177.093 176.094 0.334 0.000 1.314 63 V CA 0.482 62.926 62.300 0.241 0.000 1.125 63 V CB -0.044 31.999 31.823 0.366 0.000 0.907 63 V HN 0.505 nan 8.190 nan 0.000 0.434 64 A N -1.013 121.976 122.820 0.281 0.000 3.176 64 A HA 0.389 4.710 4.320 0.000 0.000 0.265 64 A C 1.212 178.906 177.584 0.182 0.000 0.936 64 A CA 0.414 52.612 52.037 0.267 0.000 1.033 64 A CB -0.306 18.952 19.000 0.430 0.000 1.158 64 A HN 0.431 nan 8.150 nan 0.000 0.485 65 C N 0.005 119.390 119.300 0.142 0.000 2.336 65 C HA 0.105 4.566 4.460 0.000 0.000 0.272 65 C C 2.341 177.419 174.990 0.147 0.000 1.160 65 C CA 2.619 61.726 59.018 0.148 0.000 1.783 65 C CB -1.122 26.695 27.740 0.129 0.000 2.050 65 C HN 2.148 nan 8.230 nan 0.000 0.443 66 G N -0.916 107.962 108.800 0.130 0.000 2.527 66 G HA2 -0.357 3.603 3.960 0.000 0.000 0.268 66 G HA3 -0.357 3.603 3.960 0.000 0.000 0.268 66 G C 0.824 175.801 174.900 0.127 0.000 1.175 66 G CA 1.446 46.622 45.100 0.127 0.000 0.962 66 G HN 1.507 nan 8.290 nan 0.000 0.560 67 T N -1.081 113.524 114.554 0.084 0.000 3.194 67 T HA 0.445 4.795 4.350 0.000 0.000 0.251 67 T C 2.280 177.089 174.700 0.181 0.000 1.132 67 T CA 1.485 63.652 62.100 0.112 0.000 1.028 67 T CB -0.168 68.679 68.868 -0.036 0.000 0.976 67 T HN 2.764 nan 8.240 nan 0.000 0.535 68 G N 0.977 109.898 108.800 0.202 0.000 2.153 68 G HA2 -0.334 3.626 3.960 0.000 0.000 0.252 68 G HA3 -0.334 3.626 3.960 0.000 0.000 0.252 68 G C 0.890 175.911 174.900 0.200 0.000 0.994 68 G CA 0.435 45.722 45.100 0.313 0.000 0.698 68 G HN 1.087 nan 8.290 nan 0.000 0.521 69 V N -2.135 117.830 119.914 0.086 0.000 2.407 69 V HA -0.092 4.028 4.120 0.000 0.000 0.248 69 V C 2.274 178.465 176.094 0.162 0.000 1.055 69 V CA 2.302 64.635 62.300 0.055 0.000 1.049 69 V CB -0.394 31.321 31.823 -0.180 0.000 0.662 69 V HN 0.312 nan 8.190 nan 0.000 0.455 70 D N 0.606 121.129 120.400 0.205 0.000 2.149 70 D HA -0.084 4.556 4.640 0.000 0.000 0.201 70 D C 2.451 178.754 176.300 0.004 0.000 0.972 70 D CA 1.676 55.780 54.000 0.173 0.000 0.835 70 D CB -0.164 40.767 40.800 0.217 0.000 0.966 70 D HN 0.469 nan 8.370 nan 0.000 0.476 71 S N 0.488 116.193 115.700 0.009 0.000 2.370 71 S HA -0.107 4.363 4.470 0.000 0.000 0.226 71 S C 2.154 176.479 174.600 -0.459 0.000 1.033 71 S CA 0.538 58.658 58.200 -0.132 0.000 1.011 71 S CB -0.135 63.169 63.200 0.173 0.000 0.852 71 S HN 0.216 nan 8.310 nan 0.000 0.457 72 I N 0.979 121.332 120.570 -0.361 0.000 2.252 72 I HA -0.184 3.986 4.170 0.000 0.000 0.245 72 I C 2.512 178.480 176.117 -0.248 0.000 1.102 72 I CA 1.070 62.130 61.300 -0.399 0.000 1.385 72 I CB -0.253 37.711 38.000 -0.060 0.000 1.064 72 I HN 0.335 nan 8.210 nan 0.000 0.414 73 M N 0.474 119.997 119.600 -0.129 0.000 2.108 73 M HA -0.237 4.243 4.480 0.000 0.000 0.261 73 M C 2.301 178.514 176.300 -0.145 0.000 1.066 73 M CA 2.002 57.242 55.300 -0.101 0.000 1.107 73 M CB -0.107 32.437 32.600 -0.093 0.000 1.356 73 M HN 0.236 nan 8.290 nan 0.000 0.406 74 L N -1.091 120.003 121.223 -0.216 0.000 2.027 74 L HA -0.185 4.156 4.340 0.000 0.000 0.206 74 L C 2.427 179.200 176.870 -0.160 0.000 1.074 74 L CA 0.771 55.493 54.840 -0.196 0.000 0.745 74 L CB -0.926 40.921 42.059 -0.353 0.000 0.898 74 L HN 0.109 nan 8.230 nan 0.000 0.433 75 V N 0.319 119.972 119.914 -0.434 0.000 2.250 75 V HA -0.364 3.756 4.120 0.000 0.000 0.250 75 V C 2.485 178.329 176.094 -0.416 0.000 1.060 75 V CA 2.156 64.082 62.300 -0.624 0.000 1.030 75 V CB -0.436 30.581 31.823 -1.342 0.000 0.643 75 V HN 0.468 nan 8.190 nan 0.000 0.445 76 E N -0.566 119.452 120.200 -0.302 0.000 2.085 76 E HA -0.220 4.130 4.350 0.000 0.000 0.194 76 E C 1.959 178.537 176.600 -0.036 0.000 0.994 76 E CA 1.210 57.566 56.400 -0.074 0.000 0.801 76 E CB -0.131 29.584 29.700 0.024 0.000 0.743 76 E HN 0.515 nan 8.360 nan 0.000 0.453 77 E N -0.539 119.656 120.200 -0.008 0.000 2.505 77 E HA -0.020 4.331 4.350 0.000 0.000 0.197 77 E C 0.976 177.546 176.600 -0.049 0.000 1.111 77 E CA 0.660 57.077 56.400 0.027 0.000 0.887 77 E CB 0.309 30.096 29.700 0.144 0.000 0.913 77 E HN 0.444 nan 8.360 nan 0.000 0.517 78 G N 0.634 109.396 108.800 -0.062 0.000 2.157 78 G HA2 -0.296 3.664 3.960 0.000 0.000 0.248 78 G HA3 -0.296 3.664 3.960 0.000 0.000 0.248 78 G C 0.195 175.004 174.900 -0.152 0.000 0.979 78 G CA 0.028 45.062 45.100 -0.109 0.000 0.650 78 G HN 0.241 nan 8.290 nan 0.000 0.529 79 F N 1.264 121.113 119.950 -0.167 0.000 2.435 79 F HA 0.553 5.081 4.527 0.000 0.000 0.316 79 F C 1.279 176.865 175.800 -0.357 0.000 1.220 79 F CA 0.479 58.300 58.000 -0.298 0.000 1.241 79 F CB 1.107 39.961 39.000 -0.244 0.000 1.234 79 F HN 0.193 nan 8.300 nan 0.000 0.569 80 S N 1.631 117.140 115.700 -0.318 0.000 2.474 80 S HA 0.609 5.079 4.470 0.000 0.000 0.321 80 S C -1.175 173.423 174.600 -0.004 0.000 1.080 80 S CA -0.640 57.479 58.200 -0.136 0.000 1.106 80 S CB 1.069 64.208 63.200 -0.101 0.000 0.984 80 S HN 0.721 nan 8.310 nan 0.000 0.464 81 V N 5.886 125.834 119.914 0.057 0.000 2.588 81 V HA 0.662 4.782 4.120 0.000 0.000 0.304 81 V C -0.882 175.359 176.094 0.245 0.000 1.042 81 V CA -0.936 61.421 62.300 0.095 0.000 0.877 81 V CB 1.751 33.553 31.823 -0.035 0.000 0.996 81 V HN 1.062 nan 8.190 nan 0.000 0.425 82 M N 5.579 125.287 119.600 0.181 0.000 2.205 82 M HA 0.623 5.104 4.480 0.000 0.000 0.344 82 M C -0.719 175.634 176.300 0.089 0.000 1.085 82 M CA -0.089 55.308 55.300 0.162 0.000 1.001 82 M CB 1.619 34.324 32.600 0.176 0.000 1.626 82 M HN 0.843 nan 8.290 nan 0.000 0.442 83 S N 4.544 120.327 115.700 0.138 0.000 2.502 83 S HA 0.738 5.208 4.470 0.000 0.000 0.304 83 S C -0.653 173.974 174.600 0.045 0.000 1.097 83 S CA -0.886 57.391 58.200 0.128 0.000 1.045 83 S CB 1.649 65.027 63.200 0.298 0.000 1.019 83 S HN 0.642 nan 8.310 nan 0.000 0.481 84 V N -0.627 119.311 119.914 0.040 0.000 3.001 84 V HA 0.871 4.992 4.120 0.000 0.000 0.314 84 V C -1.071 175.028 176.094 0.009 0.000 1.099 84 V CA -0.643 61.666 62.300 0.015 0.000 0.989 84 V CB 2.154 33.987 31.823 0.018 0.000 1.040 84 V HN 0.840 nan 8.190 nan 0.000 0.434 85 D N 0.724 121.106 120.400 -0.030 0.000 2.622 85 D HA 0.665 5.306 4.640 0.000 0.000 0.255 85 D C 0.192 176.430 176.300 -0.102 0.000 1.246 85 D CA 0.118 54.074 54.000 -0.073 0.000 0.795 85 D CB 2.632 43.423 40.800 -0.015 0.000 1.369 85 D HN 0.844 nan 8.370 nan 0.000 0.425 86 A N 0.663 123.387 122.820 -0.160 0.000 2.220 86 A HA 0.165 4.485 4.320 0.000 0.000 0.211 86 A C 0.791 178.328 177.584 -0.078 0.000 1.176 86 A CA 0.331 52.287 52.037 -0.135 0.000 0.834 86 A CB 0.184 19.063 19.000 -0.202 0.000 0.868 86 A HN 0.208 nan 8.150 nan 0.000 0.488 87 S N 0.253 115.924 115.700 -0.049 0.000 2.422 87 S HA 0.289 4.759 4.470 0.000 0.000 0.298 87 S C 0.075 174.691 174.600 0.027 0.000 1.118 87 S CA -0.592 57.607 58.200 -0.001 0.000 1.083 87 S CB 0.464 63.688 63.200 0.039 0.000 0.971 87 S HN 0.294 nan 8.310 nan 0.000 0.478 88 D N 4.240 124.649 120.400 0.015 0.000 2.178 88 D HA -0.026 4.615 4.640 0.000 0.000 0.202 88 D C 1.591 177.922 176.300 0.053 0.000 0.974 88 D CA 1.205 55.213 54.000 0.014 0.000 0.841 88 D CB 0.148 40.945 40.800 -0.006 0.000 0.953 88 D HN 0.611 nan 8.370 nan 0.000 0.478 89 K N -0.375 120.085 120.400 0.100 0.000 2.148 89 K HA 0.028 4.348 4.320 0.000 0.000 0.204 89 K C 2.114 178.909 176.600 0.324 0.000 1.050 89 K CA 0.730 57.134 56.287 0.195 0.000 0.942 89 K CB 0.112 32.753 32.500 0.235 0.000 0.724 89 K HN 0.149 nan 8.250 nan 0.000 0.446 90 M N 0.132 119.905 119.600 0.287 0.000 2.216 90 M HA -0.057 4.423 4.480 0.000 0.000 0.264 90 M C 2.059 178.499 176.300 0.233 0.000 1.080 90 M CA 1.167 56.650 55.300 0.306 0.000 1.153 90 M CB -0.271 32.470 32.600 0.235 0.000 1.356 90 M HN 0.078 nan 8.290 nan 0.000 0.432 91 L N 0.698 121.995 121.223 0.123 0.000 2.127 91 L HA -0.245 4.095 4.340 0.000 0.000 0.211 91 L C 2.607 179.496 176.870 0.031 0.000 1.089 91 L CA 1.247 56.123 54.840 0.059 0.000 0.757 91 L CB -0.701 41.359 42.059 0.003 0.000 0.899 91 L HN 0.363 nan 8.230 nan 0.000 0.434 92 K N -0.026 120.378 120.400 0.006 0.000 2.077 92 K HA -0.275 4.045 4.320 0.000 0.000 0.213 92 K C 2.061 178.570 176.600 -0.152 0.000 1.051 92 K CA 2.221 58.429 56.287 -0.132 0.000 0.929 92 K CB -0.313 32.033 32.500 -0.257 0.000 0.715 92 K HN 0.242 nan 8.250 nan 0.000 0.451 93 Y N -0.194 120.119 120.300 0.022 0.000 2.395 93 Y HA -0.021 4.529 4.550 0.000 0.000 0.293 93 Y C 2.299 178.243 175.900 0.073 0.000 1.123 93 Y CA 0.808 58.926 58.100 0.031 0.000 1.227 93 Y CB -0.198 38.263 38.460 0.001 0.000 1.012 93 Y HN 0.218 nan 8.280 nan 0.000 0.552 94 A N 0.312 123.258 122.820 0.210 0.000 1.855 94 A HA -0.124 4.196 4.320 0.000 0.000 0.215 94 A C 2.154 179.768 177.584 0.049 0.000 1.191 94 A CA 1.374 53.533 52.037 0.204 0.000 0.613 94 A CB -1.089 17.996 19.000 0.143 0.000 0.829 94 A HN 0.425 nan 8.150 nan 0.000 0.442 95 L N -0.317 120.872 121.223 -0.057 0.000 2.043 95 L HA -0.260 4.080 4.340 0.000 0.000 0.212 95 L C 2.656 179.561 176.870 0.057 0.000 1.075 95 L CA 2.112 56.910 54.840 -0.071 0.000 0.752 95 L CB -0.449 41.556 42.059 -0.090 0.000 0.891 95 L HN 0.433 nan 8.230 nan 0.000 0.432 96 K N -0.090 120.346 120.400 0.060 0.000 2.097 96 K HA -0.248 4.072 4.320 0.000 0.000 0.206 96 K C 2.103 178.819 176.600 0.194 0.000 1.049 96 K CA 1.627 57.976 56.287 0.103 0.000 0.933 96 K CB 0.108 32.617 32.500 0.015 0.000 0.717 96 K HN 0.133 nan 8.250 nan 0.000 0.442 97 E N 1.037 121.366 120.200 0.216 0.000 2.046 97 E HA -0.153 4.197 4.350 0.000 0.000 0.190 97 E C 2.000 178.756 176.600 0.260 0.000 0.982 97 E CA 1.268 57.807 56.400 0.232 0.000 0.800 97 E CB -0.124 29.760 29.700 0.306 0.000 0.756 97 E HN 0.195 nan 8.360 nan 0.000 0.449 98 R N -0.257 120.499 120.500 0.427 0.000 2.096 98 R HA -0.181 4.159 4.340 0.000 0.000 0.240 98 R C 2.383 178.851 176.300 0.279 0.000 1.139 98 R CA 1.878 58.273 56.100 0.491 0.000 0.952 98 R CB -0.799 29.710 30.300 0.348 0.000 0.854 98 R HN 0.496 nan 8.270 nan 0.000 0.436 99 W N 1.561 122.905 121.300 0.074 0.000 2.363 99 W HA -0.176 4.485 4.660 0.000 0.000 0.296 99 W C 1.082 177.607 176.519 0.010 0.000 1.212 99 W CA 1.115 58.480 57.345 0.033 0.000 1.260 99 W CB -0.370 29.092 29.460 0.004 0.000 1.131 99 W HN 0.191 nan 8.180 nan 0.000 0.530 100 N N 0.802 119.514 118.700 0.020 0.000 2.223 100 N HA -0.143 4.597 4.740 0.000 0.000 0.185 100 N C 1.157 176.531 175.510 -0.227 0.000 1.016 100 N CA 1.307 54.292 53.050 -0.108 0.000 0.863 100 N CB -0.407 38.083 38.487 0.004 0.000 0.983 100 N HN 0.290 nan 8.380 nan 0.000 0.429 101 R N 0.813 121.165 120.500 -0.247 0.000 2.609 101 R HA 0.186 4.526 4.340 0.000 0.000 0.326 101 R C 1.508 177.660 176.300 -0.246 0.000 1.090 101 R CA -0.198 55.680 56.100 -0.370 0.000 1.072 101 R CB 0.431 30.235 30.300 -0.827 0.000 1.330 101 R HN 0.217 nan 8.270 nan 0.000 0.572 102 R N 1.014 121.371 120.500 -0.239 0.000 2.193 102 R HA -0.067 4.273 4.340 0.000 0.000 0.229 102 R C 0.936 177.175 176.300 -0.103 0.000 1.110 102 R CA 1.089 57.094 56.100 -0.159 0.000 0.988 102 R CB 0.140 30.203 30.300 -0.396 0.000 0.871 102 R HN -0.081 nan 8.270 nan 0.000 0.458 103 K N 1.254 121.567 120.400 -0.145 0.000 2.155 103 K HA -0.007 4.313 4.320 0.000 0.000 0.203 103 K C 0.109 176.695 176.600 -0.023 0.000 1.052 103 K CA 0.826 57.058 56.287 -0.091 0.000 0.948 103 K CB -0.051 32.381 32.500 -0.114 0.000 0.728 103 K HN 0.467 nan 8.250 nan 0.000 0.448 104 E N 1.614 121.814 120.200 -0.002 0.000 2.324 104 E HA 0.002 4.352 4.350 0.000 0.000 0.271 104 E C -1.900 174.796 176.600 0.159 0.000 1.028 104 E CA -1.553 54.896 56.400 0.081 0.000 0.890 104 E CB 0.732 30.500 29.700 0.113 0.000 1.004 104 E HN -0.042 nan 8.360 nan 0.000 0.431 105 P HA -0.153 nan 4.420 nan 0.000 0.217 105 P C 1.379 178.758 177.300 0.131 0.000 1.151 105 P CA 1.287 64.451 63.100 0.107 0.000 0.828 105 P CB 0.182 31.923 31.700 0.068 0.000 0.788 106 S N -1.338 114.439 115.700 0.129 0.000 2.419 106 S HA -0.159 4.312 4.470 0.000 0.000 0.235 106 S C 1.696 176.300 174.600 0.007 0.000 1.019 106 S CA 1.344 59.574 58.200 0.050 0.000 0.982 106 S CB -1.508 61.693 63.200 0.000 0.000 0.789 106 S HN 0.019 nan 8.310 nan 0.000 0.490 107 F N 0.649 120.653 119.950 0.090 0.000 2.473 107 F HA 0.105 4.632 4.527 0.000 0.000 0.294 107 F C 2.062 177.994 175.800 0.220 0.000 1.103 107 F CA 0.416 58.527 58.000 0.185 0.000 1.442 107 F CB 0.073 39.168 39.000 0.159 0.000 1.097 107 F HN 0.179 nan 8.300 nan 0.000 0.547 108 D N 0.038 120.617 120.400 0.297 0.000 2.263 108 D HA -0.150 4.491 4.640 0.000 0.000 0.208 108 D C 1.193 177.603 176.300 0.183 0.000 0.971 108 D CA 1.107 55.229 54.000 0.203 0.000 0.867 108 D CB -0.098 40.782 40.800 0.133 0.000 0.929 108 D HN 0.039 nan 8.370 nan 0.000 0.492 109 N N -0.441 118.367 118.700 0.181 0.000 2.238 109 N HA 0.037 4.777 4.740 0.000 0.000 0.222 109 N C -0.795 174.845 175.510 0.215 0.000 1.133 109 N CA -0.278 52.866 53.050 0.157 0.000 0.854 109 N CB 0.059 38.614 38.487 0.112 0.000 1.041 109 N HN 0.242 nan 8.380 nan 0.000 0.510 110 W N 2.017 123.325 121.300 0.013 0.000 2.316 110 W HA 0.375 5.035 4.660 0.000 0.000 0.311 110 W C -0.664 175.882 176.519 0.045 0.000 1.217 110 W CA -0.784 56.556 57.345 -0.009 0.000 1.199 110 W CB 0.560 29.990 29.460 -0.049 0.000 1.202 110 W HN -0.339 nan 8.180 nan 0.000 0.528 111 V N 8.905 128.903 119.914 0.141 0.000 2.384 111 V HA 0.412 4.533 4.120 0.000 0.000 0.287 111 V C -0.051 175.909 176.094 -0.223 0.000 1.020 111 V CA -0.865 61.410 62.300 -0.042 0.000 0.850 111 V CB 1.088 32.953 31.823 0.070 0.000 0.987 111 V HN 0.350 nan 8.190 nan 0.000 0.436 112 I N 4.275 124.654 120.570 -0.318 0.000 2.436 112 I HA 0.694 4.864 4.170 0.000 0.000 0.289 112 I C -0.434 175.588 176.117 -0.158 0.000 1.010 112 I CA -0.266 60.839 61.300 -0.324 0.000 1.098 112 I CB 2.116 39.799 38.000 -0.529 0.000 1.266 112 I HN 0.594 nan 8.210 nan 0.000 0.434 113 E N 3.782 123.928 120.200 -0.091 0.000 2.407 113 E HA 0.375 4.725 4.350 0.000 0.000 0.279 113 E C -1.529 175.051 176.600 -0.032 0.000 1.012 113 E CA -0.708 55.664 56.400 -0.046 0.000 0.800 113 E CB 1.928 31.620 29.700 -0.012 0.000 1.276 113 E HN 0.426 nan 8.360 nan 0.000 0.452 114 E N 0.563 120.748 120.200 -0.026 0.000 2.283 114 E HA 0.693 5.043 4.350 0.000 0.000 0.278 114 E C -1.108 175.480 176.600 -0.019 0.000 1.027 114 E CA -0.669 55.714 56.400 -0.028 0.000 0.843 114 E CB 1.528 31.211 29.700 -0.028 0.000 1.062 114 E HN 0.405 nan 8.360 nan 0.000 0.401 115 A N 3.651 126.449 122.820 -0.037 0.000 2.540 115 A HA 0.347 4.667 4.320 0.000 0.000 0.297 115 A C -1.270 176.262 177.584 -0.087 0.000 1.056 115 A CA -0.835 51.186 52.037 -0.028 0.000 0.700 115 A CB 1.509 20.518 19.000 0.016 0.000 1.280 115 A HN 0.548 nan 8.150 nan 0.000 0.398 116 N N 1.413 120.085 118.700 -0.048 0.000 2.399 116 N HA 0.242 4.982 4.740 0.000 0.000 0.295 116 N C 0.461 176.008 175.510 0.061 0.000 1.048 116 N CA -0.510 52.495 53.050 -0.075 0.000 0.886 116 N CB 0.846 39.319 38.487 -0.024 0.000 1.185 116 N HN 0.733 nan 8.380 nan 0.000 0.487 117 W N 2.462 123.804 121.300 0.070 0.000 2.342 117 W HA -0.081 4.580 4.660 0.000 0.000 0.297 117 W C 1.738 178.300 176.519 0.071 0.000 1.213 117 W CA 0.473 57.870 57.345 0.087 0.000 1.251 117 W CB -0.622 28.909 29.460 0.118 0.000 1.136 117 W HN 0.554 nan 8.180 nan 0.000 0.526 118 L N 0.093 121.485 121.223 0.282 0.000 2.456 118 L HA -0.091 4.249 4.340 0.000 0.000 0.224 118 L C 1.736 178.679 176.870 0.121 0.000 1.148 118 L CA 1.673 56.617 54.840 0.173 0.000 0.825 118 L CB -0.894 41.241 42.059 0.127 0.000 0.937 118 L HN -0.011 nan 8.230 nan 0.000 0.450 119 T N -5.291 109.333 114.554 0.117 0.000 3.275 119 T HA 0.140 4.491 4.350 0.000 0.000 0.298 119 T C 1.181 175.938 174.700 0.094 0.000 0.988 119 T CA -0.353 61.798 62.100 0.084 0.000 0.936 119 T CB 0.166 69.068 68.868 0.056 0.000 1.159 119 T HN -0.021 nan 8.240 nan 0.000 0.519 120 L N 3.221 124.524 121.223 0.133 0.000 2.127 120 L HA -0.074 4.266 4.340 0.000 0.000 0.211 120 L C 2.157 179.094 176.870 0.113 0.000 1.089 120 L CA 2.271 57.197 54.840 0.144 0.000 0.757 120 L CB -0.459 41.726 42.059 0.209 0.000 0.899 120 L HN 0.501 nan 8.230 nan 0.000 0.434 121 D N -1.333 119.121 120.400 0.091 0.000 2.219 121 D HA -0.226 4.415 4.640 0.000 0.000 0.205 121 D C 1.723 178.062 176.300 0.065 0.000 0.970 121 D CA 1.233 55.277 54.000 0.073 0.000 0.851 121 D CB -0.107 40.724 40.800 0.052 0.000 0.943 121 D HN 0.323 nan 8.370 nan 0.000 0.488 122 K N -0.435 120.002 120.400 0.061 0.000 2.354 122 K HA 0.086 4.407 4.320 0.000 0.000 0.194 122 K C 1.045 177.676 176.600 0.052 0.000 1.045 122 K CA 0.188 56.505 56.287 0.050 0.000 1.026 122 K CB 0.723 33.247 32.500 0.040 0.000 0.866 122 K HN -0.074 nan 8.250 nan 0.000 0.530 123 D N -0.172 120.265 120.400 0.062 0.000 2.262 123 D HA 0.000 4.641 4.640 0.000 0.000 0.212 123 D C -0.109 176.234 176.300 0.072 0.000 0.964 123 D CA 0.600 54.634 54.000 0.057 0.000 0.875 123 D CB 0.523 41.355 40.800 0.054 0.000 0.996 123 D HN -0.170 nan 8.370 nan 0.000 0.497 124 V N 2.137 122.111 119.914 0.099 0.000 2.398 124 V HA 0.232 4.352 4.120 0.000 0.000 0.286 124 V C 0.227 176.400 176.094 0.131 0.000 1.026 124 V CA -0.677 61.703 62.300 0.134 0.000 0.868 124 V CB 1.862 33.795 31.823 0.183 0.000 0.982 124 V HN 0.009 nan 8.190 nan 0.000 0.443 125 L N 4.056 125.349 121.223 0.116 0.000 2.536 125 L HA 0.146 4.486 4.340 0.000 0.000 0.282 125 L C 1.696 178.612 176.870 0.078 0.000 1.174 125 L CA 0.248 55.136 54.840 0.079 0.000 0.989 125 L CB 0.360 42.450 42.059 0.050 0.000 1.311 125 L HN 0.796 nan 8.230 nan 0.000 0.455 126 S N 2.263 118.014 115.700 0.085 0.000 2.515 126 S HA 0.007 4.478 4.470 0.000 0.000 0.231 126 S C 1.544 176.099 174.600 -0.075 0.000 0.987 126 S CA 0.688 58.932 58.200 0.073 0.000 0.936 126 S CB -0.152 63.119 63.200 0.119 0.000 0.766 126 S HN 0.993 nan 8.310 nan 0.000 0.528 127 G N 1.652 110.418 108.800 -0.057 0.000 2.652 127 G HA2 -0.392 3.568 3.960 0.000 0.000 0.318 127 G HA3 -0.392 3.568 3.960 0.000 0.000 0.318 127 G C 0.353 175.216 174.900 -0.060 0.000 1.295 127 G CA 0.732 45.788 45.100 -0.073 0.000 0.999 127 G HN 0.483 nan 8.290 nan 0.000 0.548 128 D N 2.139 122.493 120.400 -0.076 0.000 2.264 128 D HA 0.383 5.023 4.640 0.000 0.000 0.208 128 D C 1.429 177.705 176.300 -0.039 0.000 0.966 128 D CA 2.508 56.481 54.000 -0.046 0.000 0.864 128 D CB -0.203 40.573 40.800 -0.041 0.000 0.933 128 D HN 1.644 nan 8.370 nan 0.000 0.499 129 G N -1.191 107.549 108.800 -0.099 0.000 2.357 129 G HA2 0.027 3.987 3.960 0.000 0.000 0.643 129 G HA3 0.027 3.987 3.960 0.000 0.000 0.643 129 G C -1.210 173.599 174.900 -0.153 0.000 1.358 129 G CA -1.109 43.962 45.100 -0.048 0.000 0.986 129 G HN 0.016 nan 8.290 nan 0.000 0.620 130 F N 0.253 120.244 119.950 0.067 0.000 2.432 130 F HA 0.453 4.981 4.527 0.000 0.000 0.329 130 F C 1.444 177.286 175.800 0.072 0.000 1.076 130 F CA -0.397 57.645 58.000 0.070 0.000 1.018 130 F CB 1.599 40.640 39.000 0.068 0.000 1.201 130 F HN 0.434 nan 8.300 nan 0.000 0.489 131 D N 1.225 121.786 120.400 0.268 0.000 2.178 131 D HA 0.055 4.695 4.640 0.000 0.000 0.202 131 D C 0.272 176.664 176.300 0.154 0.000 0.974 131 D CA 1.059 55.169 54.000 0.184 0.000 0.841 131 D CB 0.061 40.974 40.800 0.188 0.000 0.953 131 D HN 0.383 nan 8.370 nan 0.000 0.478 132 A N -0.111 122.806 122.820 0.162 0.000 2.488 132 A HA 0.548 4.868 4.320 0.000 0.000 0.298 132 A C -1.261 176.356 177.584 0.055 0.000 1.044 132 A CA -0.607 51.479 52.037 0.081 0.000 0.693 132 A CB 1.881 20.888 19.000 0.011 0.000 1.272 132 A HN -0.106 nan 8.150 nan 0.000 0.402 133 V N 3.674 123.618 119.914 0.050 0.000 2.444 133 V HA 0.517 4.637 4.120 0.000 0.000 0.294 133 V C -0.121 175.993 176.094 0.034 0.000 1.022 133 V CA -0.299 62.005 62.300 0.006 0.000 0.850 133 V CB 1.187 33.030 31.823 0.032 0.000 0.992 133 V HN 0.868 nan 8.190 nan 0.000 0.426 134 I N 1.899 122.479 120.570 0.017 0.000 2.460 134 I HA 0.792 4.962 4.170 0.000 0.000 0.298 134 I C -0.343 175.834 176.117 0.100 0.000 0.989 134 I CA -0.283 61.056 61.300 0.064 0.000 1.173 134 I CB 1.780 39.807 38.000 0.045 0.000 1.338 134 I HN 0.652 nan 8.210 nan 0.000 0.456 135 C N 7.690 127.067 119.300 0.129 0.000 3.362 135 C HA 0.617 5.077 4.460 0.000 0.000 0.276 135 C C -0.511 174.564 174.990 0.141 0.000 1.102 135 C CA -0.421 58.695 59.018 0.163 0.000 1.361 135 C CB -1.059 26.775 27.740 0.156 0.000 1.822 135 C HN 0.880 nan 8.230 nan 0.000 0.538 136 L N 3.032 124.307 121.223 0.087 0.000 2.299 136 L HA 0.822 5.162 4.340 0.000 0.000 0.268 136 L C 1.299 178.105 176.870 -0.106 0.000 1.012 136 L CA -0.078 54.737 54.840 -0.042 0.000 0.816 136 L CB 0.907 42.856 42.059 -0.183 0.000 1.355 136 L HN 0.677 nan 8.230 nan 0.000 0.457 137 G N 1.128 109.742 108.800 -0.309 0.000 2.225 137 G HA2 -0.325 3.635 3.960 0.000 0.000 0.264 137 G HA3 -0.325 3.635 3.960 0.000 0.000 0.264 137 G C 0.477 175.505 174.900 0.213 0.000 1.060 137 G CA 0.590 45.633 45.100 -0.095 0.000 0.833 137 G HN 0.842 nan 8.290 nan 0.000 0.498 138 N N -1.487 117.382 118.700 0.281 0.000 2.693 138 N HA -0.224 4.516 4.740 0.000 0.000 0.249 138 N C 1.465 177.082 175.510 0.179 0.000 1.119 138 N CA 1.788 55.012 53.050 0.289 0.000 0.717 138 N CB -1.170 37.506 38.487 0.315 0.000 1.071 138 N HN 0.654 nan 8.380 nan 0.000 0.555 139 S N -1.201 114.562 115.700 0.104 0.000 2.453 139 S HA 0.029 4.499 4.470 0.000 0.000 0.231 139 S C 1.267 175.930 174.600 0.105 0.000 1.005 139 S CA 0.612 58.745 58.200 -0.112 0.000 0.949 139 S CB -0.186 63.136 63.200 0.203 0.000 0.774 139 S HN 0.524 nan 8.310 nan 0.000 0.510 140 F N 2.631 122.623 119.950 0.070 0.000 2.293 140 F HA 0.052 4.579 4.527 0.000 0.000 0.300 140 F C 2.126 178.018 175.800 0.153 0.000 1.086 140 F CA 0.710 58.691 58.000 -0.031 0.000 1.375 140 F CB -0.362 38.519 39.000 -0.197 0.000 1.045 140 F HN 0.189 nan 8.300 nan 0.000 0.516 141 A N -1.021 121.996 122.820 0.328 0.000 2.225 141 A HA -0.170 4.151 4.320 0.000 0.000 0.215 141 A C 1.674 179.506 177.584 0.414 0.000 1.164 141 A CA 1.392 53.695 52.037 0.442 0.000 0.710 141 A CB -1.379 17.993 19.000 0.621 0.000 0.780 141 A HN 0.693 nan 8.150 nan 0.000 0.473 142 H N -2.056 117.191 119.070 0.296 0.000 2.470 142 H HA 0.087 4.643 4.556 0.000 0.000 0.289 142 H C 0.273 175.666 175.328 0.109 0.000 1.033 142 H CA -0.035 56.117 56.048 0.175 0.000 1.331 142 H CB 0.144 30.034 29.762 0.213 0.000 1.414 142 H HN 0.405 nan 8.280 nan 0.000 0.545 143 L N 4.171 125.514 121.223 0.201 0.000 2.385 143 L HA 0.173 4.514 4.340 0.000 0.000 0.281 143 L C -2.235 174.712 176.870 0.128 0.000 1.106 143 L CA -2.067 52.841 54.840 0.113 0.000 0.856 143 L CB 0.427 42.468 42.059 -0.031 0.000 1.186 143 L HN -0.093 nan 8.230 nan 0.000 0.453 144 P HA 0.090 nan 4.420 nan 0.000 0.274 144 P C -1.023 176.313 177.300 0.060 0.000 1.256 144 P CA -0.375 62.798 63.100 0.122 0.000 0.795 144 P CB 0.699 32.429 31.700 0.050 0.000 1.038 145 D N 0.349 120.747 120.400 -0.003 0.000 2.767 145 D HA 0.102 4.743 4.640 0.000 0.000 0.241 145 D C 0.824 177.139 176.300 0.025 0.000 1.187 145 D CA -0.393 53.508 54.000 -0.165 0.000 0.999 145 D CB -1.177 39.597 40.800 -0.043 0.000 1.042 145 D HN 0.101 nan 8.370 nan 0.000 0.510 146 C N 1.491 120.790 119.300 -0.001 0.000 2.422 146 C HA -0.042 4.418 4.460 0.000 0.000 0.279 146 C C 2.388 177.396 174.990 0.030 0.000 1.305 146 C CA 0.443 59.485 59.018 0.040 0.000 1.757 146 C CB -0.306 27.448 27.740 0.023 0.000 1.962 146 C HN 0.560 nan 8.230 nan 0.000 0.499 147 K N -0.755 119.641 120.400 -0.007 0.000 1.975 147 K HA 0.080 4.400 4.320 0.000 0.000 0.210 147 K C 1.660 178.257 176.600 -0.004 0.000 1.041 147 K CA 1.867 58.147 56.287 -0.012 0.000 0.942 147 K CB -0.230 32.252 32.500 -0.029 0.000 0.729 147 K HN 0.549 nan 8.250 nan 0.000 0.439 148 G N 0.788 109.584 108.800 -0.007 0.000 4.077 148 G HA2 -0.170 3.790 3.960 0.000 0.000 0.199 148 G HA3 -0.170 3.790 3.960 0.000 0.000 0.199 148 G C -0.828 174.068 174.900 -0.007 0.000 1.302 148 G CA 0.105 45.203 45.100 -0.002 0.000 0.918 148 G HN 0.495 nan 8.290 nan 0.000 0.369 149 D N 1.362 121.747 120.400 -0.026 0.000 2.368 149 D HA 0.356 4.996 4.640 0.000 0.000 0.240 149 D C 0.590 176.839 176.300 -0.086 0.000 1.169 149 D CA -0.123 53.858 54.000 -0.032 0.000 0.906 149 D CB 0.530 41.313 40.800 -0.027 0.000 1.187 149 D HN 0.377 nan 8.370 nan 0.000 0.435 150 Q N -0.022 119.724 119.800 -0.090 0.000 2.292 150 Q HA 0.018 4.359 4.340 0.000 0.000 0.247 150 Q C 1.260 177.154 176.000 -0.177 0.000 0.911 150 Q CA -0.166 55.497 55.803 -0.234 0.000 0.948 150 Q CB -0.071 28.597 28.738 -0.117 0.000 1.093 150 Q HN 0.614 nan 8.270 nan 0.000 0.428 151 S N -0.200 115.430 115.700 -0.116 0.000 2.400 151 S HA -0.236 4.234 4.470 0.000 0.000 0.232 151 S C 1.425 176.005 174.600 -0.034 0.000 1.025 151 S CA 1.300 59.467 58.200 -0.055 0.000 0.993 151 S CB 0.064 63.241 63.200 -0.038 0.000 0.808 151 S HN 0.482 nan 8.310 nan 0.000 0.478 152 E N 0.360 120.517 120.200 -0.073 0.000 2.152 152 E HA -0.078 4.272 4.350 0.000 0.000 0.192 152 E C 1.986 178.663 176.600 0.129 0.000 0.983 152 E CA 1.171 57.576 56.400 0.008 0.000 0.818 152 E CB -0.310 29.386 29.700 -0.008 0.000 0.758 152 E HN 0.781 nan 8.360 nan 0.000 0.467 153 H N 0.325 119.400 119.070 0.009 0.000 2.321 153 H HA -0.041 4.516 4.556 0.000 0.000 0.300 153 H C 2.261 177.654 175.328 0.108 0.000 1.087 153 H CA 0.742 56.858 56.048 0.113 0.000 1.319 153 H CB 0.084 29.905 29.762 0.099 0.000 1.379 153 H HN -0.038 nan 8.280 nan 0.000 0.501 154 R N 0.310 120.901 120.500 0.152 0.000 2.120 154 R HA -0.133 4.208 4.340 0.000 0.000 0.234 154 R C 2.122 178.435 176.300 0.021 0.000 1.123 154 R CA 0.913 57.038 56.100 0.042 0.000 0.975 154 R CB -0.045 30.260 30.300 0.008 0.000 0.866 154 R HN 0.195 nan 8.270 nan 0.000 0.446 155 L N -0.288 120.967 121.223 0.055 0.000 2.102 155 L HA 0.138 4.478 4.340 0.000 0.000 0.202 155 L C 2.115 179.027 176.870 0.070 0.000 1.076 155 L CA 1.696 56.564 54.840 0.046 0.000 0.761 155 L CB -0.579 41.513 42.059 0.055 0.000 0.921 155 L HN 0.068 nan 8.230 nan 0.000 0.444 156 A N 0.028 122.931 122.820 0.138 0.000 1.892 156 A HA -0.241 4.080 4.320 0.000 0.000 0.218 156 A C 2.251 179.856 177.584 0.034 0.000 1.188 156 A CA 2.444 54.586 52.037 0.174 0.000 0.631 156 A CB -1.129 18.026 19.000 0.259 0.000 0.822 156 A HN 0.508 nan 8.150 nan 0.000 0.447 157 L N -0.566 120.642 121.223 -0.025 0.000 2.141 157 L HA -0.185 4.155 4.340 0.000 0.000 0.209 157 L C 2.580 179.310 176.870 -0.234 0.000 1.094 157 L CA 1.837 56.529 54.840 -0.246 0.000 0.763 157 L CB -0.362 41.478 42.059 -0.365 0.000 0.908 157 L HN 0.649 nan 8.230 nan 0.000 0.437 158 K N -0.435 119.877 120.400 -0.147 0.000 2.116 158 K HA -0.097 4.223 4.320 0.000 0.000 0.203 158 K C 1.836 178.359 176.600 -0.129 0.000 1.052 158 K CA 1.127 57.316 56.287 -0.164 0.000 0.952 158 K CB -0.113 32.324 32.500 -0.105 0.000 0.729 158 K HN 0.135 nan 8.250 nan 0.000 0.446 159 N N 1.184 119.854 118.700 -0.050 0.000 2.058 159 N HA -0.123 4.617 4.740 0.000 0.000 0.191 159 N C 1.904 177.409 175.510 -0.007 0.000 1.037 159 N CA 1.633 54.685 53.050 0.004 0.000 0.848 159 N CB -0.266 38.272 38.487 0.086 0.000 1.021 159 N HN 0.198 nan 8.380 nan 0.000 0.422 160 I N 1.570 122.119 120.570 -0.036 0.000 2.118 160 I HA -0.303 3.867 4.170 0.000 0.000 0.241 160 I C 2.305 178.366 176.117 -0.093 0.000 1.070 160 I CA 1.529 62.803 61.300 -0.043 0.000 1.327 160 I CB -0.305 37.618 38.000 -0.128 0.000 1.034 160 I HN 0.089 nan 8.210 nan 0.000 0.405 161 A N -0.206 122.452 122.820 -0.270 0.000 1.972 161 A HA -0.227 4.093 4.320 0.000 0.000 0.219 161 A C 2.421 179.843 177.584 -0.270 0.000 1.169 161 A CA 1.967 53.693 52.037 -0.517 0.000 0.635 161 A CB -0.863 17.363 19.000 -1.290 0.000 0.810 161 A HN 0.528 nan 8.150 nan 0.000 0.446 162 S N -0.887 114.718 115.700 -0.158 0.000 2.507 162 S HA -0.077 4.393 4.470 0.000 0.000 0.235 162 S C 1.737 176.366 174.600 0.048 0.000 0.988 162 S CA 1.250 59.422 58.200 -0.046 0.000 0.944 162 S CB -0.449 62.735 63.200 -0.026 0.000 0.762 162 S HN 0.403 nan 8.310 nan 0.000 0.526 163 M N 1.559 121.211 119.600 0.086 0.000 2.476 163 M HA 0.188 4.669 4.480 0.000 0.000 0.262 163 M C 0.363 176.822 176.300 0.265 0.000 1.079 163 M CA 0.369 55.796 55.300 0.211 0.000 1.104 163 M CB -0.919 31.809 32.600 0.214 0.000 1.409 163 M HN 0.126 nan 8.290 nan 0.000 0.467 164 V N 3.422 123.450 119.914 0.190 0.000 2.488 164 V HA 0.118 4.239 4.120 0.000 0.000 0.277 164 V C 0.976 177.173 176.094 0.172 0.000 1.046 164 V CA -0.763 61.666 62.300 0.216 0.000 0.986 164 V CB 0.300 32.285 31.823 0.270 0.000 0.989 164 V HN 0.459 nan 8.190 nan 0.000 0.475 165 R N 5.304 125.893 120.500 0.148 0.000 2.863 165 R HA 0.218 4.558 4.340 0.000 0.000 0.273 165 R C -2.583 173.779 176.300 0.103 0.000 1.057 165 R CA -1.287 54.872 56.100 0.098 0.000 1.191 165 R CB -0.523 29.819 30.300 0.070 0.000 1.104 165 R HN 0.370 nan 8.270 nan 0.000 0.519 166 P HA 0.058 nan 4.420 nan 0.000 0.267 166 P C 0.126 177.463 177.300 0.062 0.000 1.205 166 P CA 1.114 64.258 63.100 0.073 0.000 0.765 166 P CB 0.776 32.509 31.700 0.055 0.000 0.828 167 G N 1.890 110.722 108.800 0.053 0.000 2.153 167 G HA2 -0.135 3.826 3.960 0.000 0.000 0.252 167 G HA3 -0.135 3.826 3.960 0.000 0.000 0.252 167 G C 0.526 175.450 174.900 0.041 0.000 0.994 167 G CA -0.093 45.032 45.100 0.042 0.000 0.698 167 G HN 0.884 nan 8.290 nan 0.000 0.521 168 G N -1.525 107.306 108.800 0.051 0.000 2.601 168 G HA2 0.748 4.708 3.960 0.000 0.000 0.317 168 G HA3 0.748 4.708 3.960 0.000 0.000 0.317 168 G C -1.015 173.896 174.900 0.018 0.000 1.246 168 G CA -0.966 44.168 45.100 0.058 0.000 1.012 168 G HN 0.525 nan 8.290 nan 0.000 0.494 169 L N -0.194 121.042 121.223 0.021 0.000 2.341 169 L HA 0.559 4.899 4.340 0.000 0.000 0.278 169 L C -0.672 176.237 176.870 0.065 0.000 1.005 169 L CA -0.883 53.942 54.840 -0.024 0.000 0.818 169 L CB 1.637 43.637 42.059 -0.098 0.000 1.259 169 L HN 0.393 nan 8.230 nan 0.000 0.418 170 L N 5.248 126.527 121.223 0.093 0.000 2.287 170 L HA 0.629 4.970 4.340 0.000 0.000 0.287 170 L C -0.932 176.015 176.870 0.128 0.000 1.022 170 L CA -0.254 54.679 54.840 0.156 0.000 0.814 170 L CB 1.557 43.808 42.059 0.320 0.000 1.217 170 L HN 0.312 nan 8.230 nan 0.000 0.420 171 V N 7.124 127.117 119.914 0.131 0.000 2.328 171 V HA 0.501 4.621 4.120 0.000 0.000 0.278 171 V C -0.107 176.108 176.094 0.201 0.000 1.021 171 V CA -0.398 62.017 62.300 0.191 0.000 0.838 171 V CB 1.093 33.044 31.823 0.214 0.000 0.999 171 V HN 0.715 nan 8.190 nan 0.000 0.447 172 I N 4.922 125.632 120.570 0.232 0.000 2.569 172 I HA 0.567 4.738 4.170 0.000 0.000 0.290 172 I C -1.371 174.888 176.117 0.236 0.000 1.088 172 I CA -0.315 61.106 61.300 0.203 0.000 1.047 172 I CB 2.211 40.305 38.000 0.158 0.000 1.237 172 I HN 0.813 nan 8.210 nan 0.000 0.421 173 D N 5.281 125.774 120.400 0.154 0.000 2.414 173 D HA 0.580 5.220 4.640 0.000 0.000 0.241 173 D C -1.232 175.093 176.300 0.042 0.000 1.008 173 D CA -0.151 53.903 54.000 0.090 0.000 1.001 173 D CB 1.707 42.587 40.800 0.133 0.000 1.277 173 D HN 0.671 nan 8.370 nan 0.000 0.538 174 H N -2.739 116.332 119.070 0.001 0.000 3.064 174 H HA 0.546 5.102 4.556 0.000 0.000 0.352 174 H C -0.804 174.483 175.328 -0.068 0.000 1.260 174 H CA -1.114 54.929 56.048 -0.009 0.000 1.160 174 H CB 1.007 30.680 29.762 -0.148 0.000 1.879 174 H HN 0.405 nan 8.280 nan 0.000 0.544 175 R N 0.737 121.132 120.500 -0.176 0.000 2.738 175 R HA 0.104 4.444 4.340 0.000 0.000 0.268 175 R C -0.006 176.023 176.300 -0.450 0.000 1.062 175 R CA -0.471 55.192 56.100 -0.729 0.000 1.158 175 R CB 0.328 29.999 30.300 -1.050 0.000 1.046 175 R HN 0.733 nan 8.270 nan 0.000 0.493 176 N N 2.782 121.185 118.700 -0.494 0.000 2.498 176 N HA -0.064 4.676 4.740 0.000 0.000 0.277 176 N C -0.432 175.029 175.510 -0.081 0.000 1.208 176 N CA 0.452 53.425 53.050 -0.129 0.000 1.029 176 N CB 0.064 38.357 38.487 -0.324 0.000 1.403 176 N HN 0.518 nan 8.380 nan 0.000 0.500 177 Y N 0.968 121.377 120.300 0.181 0.000 2.519 177 Y HA 0.018 4.568 4.550 0.000 0.000 0.287 177 Y C 1.345 177.300 175.900 0.092 0.000 1.128 177 Y CA 0.290 58.447 58.100 0.096 0.000 1.282 177 Y CB 0.314 38.818 38.460 0.072 0.000 1.027 177 Y HN 0.433 nan 8.280 nan 0.000 0.551 178 D N -1.071 119.490 120.400 0.269 0.000 2.117 178 D HA -0.244 4.397 4.640 0.000 0.000 0.197 178 D C 1.749 178.145 176.300 0.160 0.000 0.987 178 D CA 1.443 55.562 54.000 0.197 0.000 0.829 178 D CB -0.560 40.368 40.800 0.214 0.000 0.961 178 D HN 0.302 nan 8.370 nan 0.000 0.460 179 Y N 1.014 121.338 120.300 0.039 0.000 2.114 179 Y HA -0.157 4.393 4.550 0.000 0.000 0.284 179 Y C 2.063 177.948 175.900 -0.026 0.000 1.143 179 Y CA 1.226 59.313 58.100 -0.023 0.000 1.135 179 Y CB -0.393 38.009 38.460 -0.097 0.000 0.980 179 Y HN -0.074 nan 8.280 nan 0.000 0.499 180 I N -0.272 120.326 120.570 0.046 0.000 2.118 180 I HA -0.397 3.773 4.170 0.000 0.000 0.241 180 I C 2.336 178.423 176.117 -0.050 0.000 1.070 180 I CA 1.710 63.003 61.300 -0.011 0.000 1.327 180 I CB -0.525 37.523 38.000 0.080 0.000 1.034 180 I HN 0.258 nan 8.210 nan 0.000 0.405 181 L N 0.043 121.272 121.223 0.011 0.000 2.093 181 L HA -0.189 4.151 4.340 0.000 0.000 0.208 181 L C 2.747 179.573 176.870 -0.072 0.000 1.085 181 L CA 1.678 56.506 54.840 -0.019 0.000 0.755 181 L CB -0.747 41.316 42.059 0.007 0.000 0.904 181 L HN 0.391 nan 8.230 nan 0.000 0.435 182 S N -1.667 113.970 115.700 -0.105 0.000 2.428 182 S HA -0.121 4.349 4.470 0.000 0.000 0.230 182 S C 1.871 176.346 174.600 -0.210 0.000 1.014 182 S CA 1.389 59.509 58.200 -0.133 0.000 0.957 182 S CB -0.302 62.829 63.200 -0.115 0.000 0.784 182 S HN 0.329 nan 8.310 nan 0.000 0.499 183 T N 0.602 114.955 114.554 -0.334 0.000 2.894 183 T HA 0.374 4.724 4.350 0.000 0.000 0.258 183 T C 1.614 176.202 174.700 -0.186 0.000 1.043 183 T CA 1.059 62.958 62.100 -0.336 0.000 1.141 183 T CB -0.760 67.773 68.868 -0.559 0.000 0.873 183 T HN 0.908 nan 8.240 nan 0.000 0.449 184 G N 0.186 108.897 108.800 -0.148 0.000 2.176 184 G HA2 -0.254 3.707 3.960 0.000 0.000 0.253 184 G HA3 -0.254 3.707 3.960 0.000 0.000 0.253 184 G C 0.259 175.110 174.900 -0.081 0.000 0.979 184 G CA 0.069 45.113 45.100 -0.092 0.000 0.641 184 G HN 0.612 nan 8.290 nan 0.000 0.530 185 C N 0.873 120.116 119.300 -0.095 0.000 2.456 185 C HA 0.864 5.324 4.460 0.000 0.000 0.325 185 C C 0.667 175.627 174.990 -0.051 0.000 1.217 185 C CA 0.065 59.041 59.018 -0.070 0.000 1.687 185 C CB 1.417 29.120 27.740 -0.062 0.000 2.270 185 C HN 1.194 nan 8.230 nan 0.000 0.499 186 A N 4.483 127.270 122.820 -0.054 0.000 2.316 186 A HA 0.677 4.997 4.320 0.000 0.000 0.324 186 A C -2.598 174.951 177.584 -0.059 0.000 1.375 186 A CA -1.026 50.974 52.037 -0.062 0.000 0.882 186 A CB -0.126 18.824 19.000 -0.084 0.000 1.152 186 A HN 0.709 nan 8.150 nan 0.000 0.512 187 P HA 0.245 nan 4.420 nan 0.000 0.266 187 P C -2.466 174.833 177.300 -0.001 0.000 1.195 187 P CA -0.587 62.505 63.100 -0.014 0.000 0.768 187 P CB 0.093 31.789 31.700 -0.006 0.000 0.838 188 P HA 0.194 nan 4.420 nan 0.000 0.282 188 P C 0.229 177.583 177.300 0.090 0.000 1.249 188 P CA -0.091 63.057 63.100 0.080 0.000 0.806 188 P CB 0.645 32.393 31.700 0.079 0.000 0.984 189 G N 2.116 111.000 108.800 0.140 0.000 2.333 189 G HA2 -0.212 3.748 3.960 0.000 0.000 0.296 189 G HA3 -0.212 3.748 3.960 0.000 0.000 0.296 189 G C 0.534 175.482 174.900 0.080 0.000 1.059 189 G CA -0.087 45.086 45.100 0.122 0.000 1.050 189 G HN 0.565 nan 8.290 nan 0.000 0.508 190 K N -0.270 120.182 120.400 0.087 0.000 2.477 190 K HA 0.109 4.429 4.320 0.000 0.000 0.208 190 K C 0.850 177.498 176.600 0.081 0.000 1.117 190 K CA -0.570 55.745 56.287 0.046 0.000 1.039 190 K CB 0.164 32.660 32.500 -0.007 0.000 0.937 190 K HN 0.438 nan 8.250 nan 0.000 0.570 191 N N 2.394 121.179 118.700 0.142 0.000 2.256 191 N HA -0.129 4.611 4.740 0.000 0.000 0.277 191 N C 0.825 176.253 175.510 -0.137 0.000 1.362 191 N CA 0.220 53.315 53.050 0.076 0.000 0.861 191 N CB 0.405 38.988 38.487 0.161 0.000 1.136 191 N HN 0.071 nan 8.380 nan 0.000 0.492 192 I N 2.436 122.710 120.570 -0.492 0.000 3.226 192 I HA 0.004 4.174 4.170 0.000 0.000 0.277 192 I C 1.070 176.870 176.117 -0.529 0.000 1.243 192 I CA 0.550 61.519 61.300 -0.551 0.000 1.459 192 I CB -0.486 37.001 38.000 -0.855 0.000 1.093 192 I HN 0.350 nan 8.210 nan 0.000 0.453 193 Y N 0.255 120.296 120.300 -0.432 0.000 2.231 193 Y HA 0.138 4.688 4.550 0.000 0.000 0.294 193 Y C 0.438 176.011 175.900 -0.546 0.000 1.120 193 Y CA 0.625 58.364 58.100 -0.602 0.000 1.141 193 Y CB -0.362 37.575 38.460 -0.872 0.000 1.022 193 Y HN 0.005 nan 8.280 nan 0.000 0.523 194 Y N 0.141 120.513 120.300 0.120 0.000 2.363 194 Y HA 0.473 5.023 4.550 0.000 0.000 0.325 194 Y C 0.292 176.222 175.900 0.050 0.000 0.984 194 Y CA -1.824 56.334 58.100 0.096 0.000 1.248 194 Y CB 0.416 38.916 38.460 0.067 0.000 1.116 194 Y HN -0.127 nan 8.280 nan 0.000 0.470 195 K N 0.721 121.205 120.400 0.140 0.000 2.367 195 K HA 0.393 4.713 4.320 0.000 0.000 0.275 195 K C 0.755 177.424 176.600 0.115 0.000 1.125 195 K CA 0.902 57.248 56.287 0.097 0.000 1.133 195 K CB -0.741 31.803 32.500 0.072 0.000 0.875 195 K HN 0.975 nan 8.250 nan 0.000 0.467 196 S N 1.853 117.616 115.700 0.106 0.000 2.593 196 S HA 0.146 4.616 4.470 0.000 0.000 0.236 196 S C 0.525 175.180 174.600 0.092 0.000 0.991 196 S CA -0.185 58.074 58.200 0.099 0.000 0.963 196 S CB 0.062 63.331 63.200 0.114 0.000 0.865 196 S HN 0.827 nan 8.310 nan 0.000 0.488 197 D N 1.702 122.150 120.400 0.081 0.000 2.586 197 D HA 0.212 4.852 4.640 0.000 0.000 0.234 197 D C -0.433 175.913 176.300 0.077 0.000 1.132 197 D CA 0.803 54.850 54.000 0.078 0.000 0.860 197 D CB 0.318 41.156 40.800 0.062 0.000 1.159 197 D HN 0.369 nan 8.370 nan 0.000 0.490 198 L N 1.817 123.096 121.223 0.093 0.000 2.643 198 L HA 0.352 4.692 4.340 0.000 0.000 0.257 198 L C -0.375 176.565 176.870 0.117 0.000 0.922 198 L CA -0.296 54.601 54.840 0.094 0.000 0.909 198 L CB 0.900 43.019 42.059 0.100 0.000 1.424 198 L HN 0.412 nan 8.230 nan 0.000 0.422 199 T N 2.207 116.829 114.554 0.113 0.000 2.833 199 T HA 0.491 4.841 4.350 0.000 0.000 0.254 199 T C 0.215 175.019 174.700 0.172 0.000 0.972 199 T CA 1.060 63.242 62.100 0.135 0.000 1.246 199 T CB -0.887 68.064 68.868 0.139 0.000 0.949 199 T HN 0.995 nan 8.240 nan 0.000 0.567 200 K N 2.573 123.077 120.400 0.174 0.000 2.207 200 K HA 0.707 5.027 4.320 0.000 0.000 0.255 200 K C -0.897 175.794 176.600 0.151 0.000 0.941 200 K CA -0.916 55.494 56.287 0.205 0.000 0.825 200 K CB 1.302 33.961 32.500 0.264 0.000 1.119 200 K HN 0.689 nan 8.250 nan 0.000 0.430 201 D N 1.424 121.898 120.400 0.124 0.000 2.757 201 D HA 0.553 5.194 4.640 0.000 0.000 0.249 201 D C -1.150 175.130 176.300 -0.034 0.000 1.168 201 D CA -0.410 53.613 54.000 0.039 0.000 0.870 201 D CB 1.088 41.893 40.800 0.008 0.000 1.411 201 D HN 0.502 nan 8.370 nan 0.000 0.525 202 I N 1.978 122.499 120.570 -0.082 0.000 2.498 202 I HA 0.244 4.415 4.170 0.000 0.000 0.290 202 I C -0.159 175.855 176.117 -0.171 0.000 1.032 202 I CA -0.493 60.691 61.300 -0.194 0.000 1.073 202 I CB 2.394 40.264 38.000 -0.216 0.000 1.251 202 I HN 0.103 nan 8.210 nan 0.000 0.426 203 T N 3.870 118.301 114.554 -0.206 0.000 2.779 203 T HA 0.346 4.697 4.350 0.000 0.000 0.280 203 T C -0.226 174.379 174.700 -0.160 0.000 0.987 203 T CA -0.334 61.675 62.100 -0.152 0.000 0.966 203 T CB 1.240 70.031 68.868 -0.128 0.000 0.933 203 T HN 0.450 nan 8.240 nan 0.000 0.442 204 T N 3.558 118.042 114.554 -0.117 0.000 2.749 204 T HA 0.490 4.840 4.350 0.000 0.000 0.287 204 T C -0.173 174.487 174.700 -0.068 0.000 0.970 204 T CA -0.677 61.367 62.100 -0.093 0.000 0.980 204 T CB 0.676 69.500 68.868 -0.074 0.000 0.924 204 T HN 0.508 nan 8.240 nan 0.000 0.456 205 S N 2.397 118.064 115.700 -0.055 0.000 2.478 205 S HA 0.591 5.061 4.470 0.000 0.000 0.312 205 S C -0.232 174.349 174.600 -0.032 0.000 1.094 205 S CA -0.867 57.307 58.200 -0.043 0.000 1.081 205 S CB 1.449 64.623 63.200 -0.044 0.000 1.007 205 S HN 0.471 nan 8.310 nan 0.000 0.475 206 V N 3.664 123.558 119.914 -0.035 0.000 2.435 206 V HA 0.452 4.572 4.120 0.000 0.000 0.290 206 V C -0.488 175.587 176.094 -0.032 0.000 1.030 206 V CA -0.751 61.526 62.300 -0.037 0.000 0.881 206 V CB 1.392 33.190 31.823 -0.041 0.000 0.983 206 V HN 0.767 nan 8.190 nan 0.000 0.445 207 L N 4.770 125.976 121.223 -0.029 0.000 2.287 207 L HA 0.631 4.972 4.340 0.000 0.000 0.287 207 L C 0.159 177.031 176.870 0.003 0.000 1.022 207 L CA 0.585 55.424 54.840 -0.003 0.000 0.814 207 L CB 1.684 43.762 42.059 0.031 0.000 1.217 207 L HN 0.721 nan 8.230 nan 0.000 0.420 208 T N 4.856 119.407 114.554 -0.006 0.000 2.842 208 T HA 0.452 4.802 4.350 0.000 0.000 0.308 208 T C -0.562 174.126 174.700 -0.019 0.000 1.041 208 T CA -0.330 61.763 62.100 -0.011 0.000 0.964 208 T CB 0.875 69.729 68.868 -0.022 0.000 0.972 208 T HN 0.285 nan 8.240 nan 0.000 0.460 209 V N 5.051 124.946 119.914 -0.031 0.000 2.383 209 V HA 0.291 4.411 4.120 0.000 0.000 0.275 209 V C 0.704 176.761 176.094 -0.061 0.000 1.036 209 V CA -0.956 61.300 62.300 -0.074 0.000 0.889 209 V CB 0.677 32.395 31.823 -0.176 0.000 0.985 209 V HN 0.926 nan 8.190 nan 0.000 0.459 210 N N 4.921 123.591 118.700 -0.049 0.000 2.707 210 N HA -0.260 4.480 4.740 0.000 0.000 0.253 210 N C 0.966 176.460 175.510 -0.026 0.000 0.998 210 N CA 1.302 54.330 53.050 -0.037 0.000 0.751 210 N CB -1.031 37.431 38.487 -0.042 0.000 0.920 210 N HN 1.089 nan 8.380 nan 0.000 0.539 211 N N -1.948 116.738 118.700 -0.023 0.000 2.965 211 N HA -0.260 4.480 4.740 0.000 0.000 0.232 211 N C -0.435 175.068 175.510 -0.012 0.000 0.913 211 N CA 1.357 54.398 53.050 -0.016 0.000 0.981 211 N CB -0.420 38.059 38.487 -0.012 0.000 1.077 211 N HN 0.539 nan 8.380 nan 0.000 0.589 212 K N 1.316 121.708 120.400 -0.012 0.000 2.339 212 K HA 0.595 4.916 4.320 0.000 0.000 0.264 212 K C -0.086 176.509 176.600 -0.008 0.000 0.986 212 K CA 0.130 56.416 56.287 -0.002 0.000 0.866 212 K CB 1.163 33.673 32.500 0.016 0.000 1.103 212 K HN 0.267 nan 8.250 nan 0.000 0.441 213 A N 3.165 125.962 122.820 -0.038 0.000 2.584 213 A HA -0.047 4.273 4.320 0.000 0.000 0.239 213 A C 0.203 177.712 177.584 -0.125 0.000 1.043 213 A CA 0.639 52.623 52.037 -0.089 0.000 0.756 213 A CB -0.019 18.899 19.000 -0.136 0.000 0.963 213 A HN 1.042 nan 8.150 nan 0.000 0.511 214 H N 1.234 120.161 119.070 -0.238 0.000 3.266 214 H HA 0.510 5.066 4.556 0.000 0.000 0.246 214 H C -0.031 175.138 175.328 -0.265 0.000 0.998 214 H CA 0.614 56.518 56.048 -0.240 0.000 1.152 214 H CB 0.343 30.053 29.762 -0.087 0.000 1.466 214 H HN 0.629 nan 8.280 nan 0.000 0.481 215 M N 0.981 120.429 119.600 -0.254 0.000 2.465 215 M HA 0.422 4.902 4.480 0.000 0.000 0.284 215 M C -1.908 174.303 176.300 -0.150 0.000 1.212 215 M CA -0.959 54.194 55.300 -0.247 0.000 0.910 215 M CB 2.625 35.135 32.600 -0.150 0.000 1.725 215 M HN -0.129 nan 8.290 nan 0.000 0.477 216 V N 2.345 122.201 119.914 -0.098 0.000 2.444 216 V HA 0.552 4.673 4.120 0.000 0.000 0.294 216 V C -0.567 175.595 176.094 0.113 0.000 1.022 216 V CA -0.366 61.939 62.300 0.008 0.000 0.850 216 V CB 2.014 33.865 31.823 0.048 0.000 0.992 216 V HN 0.882 nan 8.190 nan 0.000 0.426 217 T N 6.807 121.395 114.554 0.057 0.000 2.792 217 T HA 0.646 4.996 4.350 0.000 0.000 0.280 217 T C -0.503 174.203 174.700 0.011 0.000 0.990 217 T CA -0.326 61.802 62.100 0.045 0.000 0.960 217 T CB 0.963 69.823 68.868 -0.012 0.000 0.939 217 T HN 0.342 nan 8.240 nan 0.000 0.439 218 L N 3.412 124.642 121.223 0.012 0.000 2.313 218 L HA 0.484 4.824 4.340 0.000 0.000 0.283 218 L C -0.263 176.412 176.870 -0.325 0.000 1.013 218 L CA -0.898 53.812 54.840 -0.216 0.000 0.816 218 L CB 1.415 43.256 42.059 -0.363 0.000 1.236 218 L HN 0.567 nan 8.230 nan 0.000 0.419 219 D N 3.592 123.787 120.400 -0.342 0.000 2.412 219 D HA 0.230 4.870 4.640 0.000 0.000 0.224 219 D C -0.751 175.295 176.300 -0.424 0.000 1.093 219 D CA -0.234 53.583 54.000 -0.305 0.000 0.850 219 D CB 1.082 41.777 40.800 -0.174 0.000 1.046 219 D HN 0.253 nan 8.370 nan 0.000 0.507 220 Y N 0.867 120.839 120.300 -0.548 0.000 2.335 220 Y HA 0.147 4.698 4.550 0.000 0.000 0.331 220 Y C 1.194 176.893 175.900 -0.335 0.000 1.094 220 Y CA -0.107 57.664 58.100 -0.550 0.000 1.253 220 Y CB 1.057 38.881 38.460 -1.061 0.000 1.203 220 Y HN 0.037 nan 8.280 nan 0.000 0.508 221 T N 4.192 118.753 114.554 0.012 0.000 2.842 221 T HA 0.649 4.999 4.350 0.000 0.000 0.308 221 T C -0.104 174.715 174.700 0.198 0.000 1.041 221 T CA -0.588 61.565 62.100 0.089 0.000 0.964 221 T CB -0.010 68.869 68.868 0.018 0.000 0.972 221 T HN 0.634 nan 8.240 nan 0.000 0.460 222 V N 2.761 122.839 119.914 0.273 0.000 2.919 222 V HA 0.668 4.788 4.120 0.000 0.000 0.316 222 V C -0.107 176.151 176.094 0.274 0.000 1.077 222 V CA -1.328 61.145 62.300 0.288 0.000 0.977 222 V CB 1.502 33.515 31.823 0.317 0.000 1.039 222 V HN 0.679 nan 8.190 nan 0.000 0.441 223 Q N 2.820 122.740 119.800 0.200 0.000 2.322 223 Q HA 0.611 4.951 4.340 0.000 0.000 0.256 223 Q C -0.819 175.185 176.000 0.006 0.000 0.960 223 Q CA -0.200 55.638 55.803 0.058 0.000 0.934 223 Q CB 2.145 30.909 28.738 0.043 0.000 1.200 223 Q HN 0.634 nan 8.270 nan 0.000 0.435 236 S N 1.971 117.835 115.700 0.273 0.000 2.513 236 S HA 0.904 5.374 4.470 0.000 0.000 0.299 236 S C -0.457 174.287 174.600 0.239 0.000 1.087 236 S CA -0.728 57.605 58.200 0.221 0.000 1.012 236 S CB 1.811 65.127 63.200 0.193 0.000 1.044 236 S HN 0.660 nan 8.310 nan 0.000 0.485 237 K N 1.853 122.371 120.400 0.196 0.000 2.207 237 K HA 0.844 5.164 4.320 0.000 0.000 0.255 237 K C -0.810 175.936 176.600 0.244 0.000 0.941 237 K CA -0.723 55.659 56.287 0.158 0.000 0.825 237 K CB 0.793 33.328 32.500 0.057 0.000 1.119 237 K HN 0.642 nan 8.250 nan 0.000 0.430 238 F N -1.010 119.017 119.950 0.128 0.000 2.640 238 F HA 0.829 5.357 4.527 0.000 0.000 0.324 238 F C -0.232 175.651 175.800 0.138 0.000 1.077 238 F CA -1.493 56.573 58.000 0.110 0.000 0.965 238 F CB 1.861 40.939 39.000 0.131 0.000 1.351 238 F HN 0.653 nan 8.300 nan 0.000 0.487 239 R N 2.117 122.727 120.500 0.184 0.000 2.673 239 R HA 0.828 5.168 4.340 0.000 0.000 0.281 239 R C -2.431 173.960 176.300 0.152 0.000 0.991 239 R CA -0.671 55.463 56.100 0.056 0.000 0.896 239 R CB 1.994 32.293 30.300 -0.001 0.000 1.201 239 R HN 0.992 nan 8.270 nan 0.000 0.457 240 L N 1.784 123.088 121.223 0.135 0.000 2.466 240 L HA 0.512 4.852 4.340 0.000 0.000 0.258 240 L C -0.839 175.969 176.870 -0.104 0.000 0.973 240 L CA -0.830 54.044 54.840 0.055 0.000 0.826 240 L CB 2.915 45.126 42.059 0.253 0.000 1.372 240 L HN 0.727 nan 8.230 nan 0.000 0.409 241 S N 0.037 115.513 115.700 -0.373 0.000 2.634 241 S HA 0.849 5.320 4.470 0.000 0.000 0.296 241 S C -1.755 172.499 174.600 -0.576 0.000 1.104 241 S CA -0.539 57.482 58.200 -0.299 0.000 0.920 241 S CB 2.018 65.144 63.200 -0.123 0.000 1.111 241 S HN 0.366 nan 8.310 nan 0.000 0.493 242 Y N -0.192 120.156 120.300 0.081 0.000 2.552 242 Y HA 0.371 4.922 4.550 0.000 0.000 0.337 242 Y C -1.126 174.719 175.900 -0.091 0.000 1.094 242 Y CA -0.982 57.181 58.100 0.105 0.000 1.028 242 Y CB 0.956 39.541 38.460 0.208 0.000 1.321 242 Y HN 0.713 nan 8.280 nan 0.000 0.456 243 Y N 5.730 125.992 120.300 -0.064 0.000 2.365 243 Y HA 0.367 4.918 4.550 0.000 0.000 0.340 243 Y C -2.214 173.329 175.900 -0.594 0.000 1.016 243 Y CA -2.544 55.375 58.100 -0.301 0.000 1.196 243 Y CB 1.281 39.573 38.460 -0.280 0.000 1.167 243 Y HN 0.257 nan 8.280 nan 0.000 0.509 244 P HA 0.039 nan 4.420 nan 0.000 0.244 244 P C -1.239 175.760 177.300 -0.501 0.000 1.769 244 P CA 0.192 62.640 63.100 -1.087 0.000 1.102 244 P CB -0.605 30.688 31.700 -0.678 0.000 1.937 245 H N 0.960 119.981 119.070 -0.080 0.000 3.082 245 H HA 0.081 4.637 4.556 0.000 0.000 0.275 245 H C 0.681 176.053 175.328 0.074 0.000 1.032 245 H CA 0.045 56.167 56.048 0.123 0.000 1.477 245 H CB -0.026 29.762 29.762 0.042 0.000 1.520 245 H HN 0.374 nan 8.280 nan 0.000 0.521 246 C N 4.227 123.643 119.300 0.195 0.000 2.652 246 C HA -0.064 4.396 4.460 0.000 0.000 0.412 246 C C 2.155 177.222 174.990 0.128 0.000 1.294 246 C CA -0.455 58.662 59.018 0.165 0.000 2.127 246 C CB 0.032 27.848 27.740 0.127 0.000 2.691 246 C HN 0.863 nan 8.230 nan 0.000 0.615 247 L N 4.095 125.373 121.223 0.091 0.000 1.990 247 L HA -0.129 4.212 4.340 0.000 0.000 0.213 247 L C 2.449 179.375 176.870 0.094 0.000 1.072 247 L CA 2.704 57.553 54.840 0.015 0.000 0.755 247 L CB -1.125 40.716 42.059 -0.364 0.000 0.889 247 L HN 0.831 nan 8.230 nan 0.000 0.432 248 A N -0.889 121.974 122.820 0.072 0.000 1.859 248 A HA -0.292 4.028 4.320 0.000 0.000 0.218 248 A C 2.350 179.983 177.584 0.083 0.000 1.209 248 A CA 2.918 55.002 52.037 0.077 0.000 0.639 248 A CB -1.344 17.697 19.000 0.067 0.000 0.835 248 A HN 0.640 nan 8.150 nan 0.000 0.450 249 S N -1.035 114.729 115.700 0.106 0.000 2.382 249 S HA -0.144 4.327 4.470 0.000 0.000 0.228 249 S C 1.740 176.391 174.600 0.085 0.000 1.027 249 S CA 1.409 59.672 58.200 0.106 0.000 0.991 249 S CB -0.651 62.646 63.200 0.161 0.000 0.823 249 S HN 0.536 nan 8.310 nan 0.000 0.469 250 F N 2.934 122.867 119.950 -0.028 0.000 2.102 250 F HA -0.150 4.377 4.527 0.001 0.000 0.298 250 F C 2.535 178.211 175.800 -0.206 0.000 1.105 250 F CA 1.734 59.635 58.000 -0.165 0.000 1.239 250 F CB -1.092 37.709 39.000 -0.332 0.000 0.991 250 F HN 0.097 nan 8.300 nan 0.000 0.474 251 T N 0.527 115.106 114.554 0.041 0.000 2.592 251 T HA -0.277 4.074 4.350 0.000 0.000 0.267 251 T C 1.787 176.358 174.700 -0.215 0.000 1.060 251 T CA 1.828 63.892 62.100 -0.060 0.000 1.167 251 T CB -0.466 68.439 68.868 0.061 0.000 0.863 251 T HN 0.297 nan 8.240 nan 0.000 0.431 252 E N 0.755 120.875 120.200 -0.133 0.000 2.055 252 E HA -0.168 4.182 4.350 0.000 0.000 0.209 252 E C 2.357 178.843 176.600 -0.191 0.000 1.036 252 E CA 1.298 57.620 56.400 -0.129 0.000 0.849 252 E CB -0.686 28.977 29.700 -0.060 0.000 0.767 252 E HN 0.432 nan 8.360 nan 0.000 0.461 253 L N 0.297 121.367 121.223 -0.254 0.000 1.990 253 L HA -0.218 4.123 4.340 0.000 0.000 0.213 253 L C 2.728 179.356 176.870 -0.403 0.000 1.072 253 L CA 1.234 55.882 54.840 -0.319 0.000 0.755 253 L CB -0.468 41.350 42.059 -0.402 0.000 0.889 253 L HN 0.063 nan 8.230 nan 0.000 0.432 254 V N -0.478 119.072 119.914 -0.606 0.000 2.453 254 V HA -0.223 3.897 4.120 0.000 0.000 0.247 254 V C 2.658 178.708 176.094 -0.074 0.000 1.048 254 V CA 1.522 63.549 62.300 -0.456 0.000 1.049 254 V CB -0.338 31.124 31.823 -0.602 0.000 0.672 254 V HN 0.389 nan 8.190 nan 0.000 0.457 255 R N 0.025 120.454 120.500 -0.118 0.000 2.073 255 R HA -0.100 4.240 4.340 0.000 0.000 0.234 255 R C 2.383 178.705 176.300 0.036 0.000 1.134 255 R CA 1.485 57.567 56.100 -0.030 0.000 0.952 255 R CB -0.675 29.527 30.300 -0.163 0.000 0.850 255 R HN 0.574 nan 8.270 nan 0.000 0.433 256 A N 1.261 124.054 122.820 -0.046 0.000 1.978 256 A HA -0.113 4.207 4.320 0.000 0.000 0.220 256 A C 2.317 179.877 177.584 -0.040 0.000 1.170 256 A CA 1.622 53.636 52.037 -0.038 0.000 0.636 256 A CB -0.498 18.463 19.000 -0.065 0.000 0.810 256 A HN 0.410 nan 8.150 nan 0.000 0.448 257 A N -1.683 121.086 122.820 -0.086 0.000 2.070 257 A HA 0.043 4.363 4.320 0.000 0.000 0.220 257 A C 1.640 179.056 177.584 -0.279 0.000 1.159 257 A CA 1.256 53.171 52.037 -0.203 0.000 0.656 257 A CB -0.612 18.191 19.000 -0.327 0.000 0.800 257 A HN 0.509 nan 8.150 nan 0.000 0.453 258 F N -1.142 118.769 119.950 -0.065 0.000 2.721 258 F HA 0.348 4.875 4.527 0.000 0.000 0.301 258 F C 1.719 177.503 175.800 -0.026 0.000 1.096 258 F CA 0.563 58.543 58.000 -0.034 0.000 1.308 258 F CB 0.282 39.268 39.000 -0.023 0.000 1.086 258 F HN 0.318 nan 8.300 nan 0.000 0.587 259 G N 0.485 109.348 108.800 0.105 0.000 2.225 259 G HA2 -0.047 3.914 3.960 0.000 0.000 0.264 259 G HA3 -0.047 3.914 3.960 0.000 0.000 0.264 259 G C 1.262 176.198 174.900 0.061 0.000 1.060 259 G CA 0.163 45.297 45.100 0.056 0.000 0.833 259 G HN 1.081 nan 8.290 nan 0.000 0.498 260 G N -0.927 107.914 108.800 0.068 0.000 2.304 260 G HA2 -0.345 3.615 3.960 0.000 0.000 0.252 260 G HA3 -0.345 3.615 3.960 0.000 0.000 0.252 260 G C 0.786 175.710 174.900 0.041 0.000 1.014 260 G CA 0.772 45.893 45.100 0.035 0.000 0.619 260 G HN 1.064 nan 8.290 nan 0.000 0.525 261 R N 1.223 121.766 120.500 0.073 0.000 4.113 261 R HA 0.384 4.724 4.340 0.000 0.000 0.179 261 R C 0.600 176.923 176.300 0.038 0.000 1.781 261 R CA 0.992 57.131 56.100 0.065 0.000 1.402 261 R CB -1.186 29.165 30.300 0.086 0.000 1.375 261 R HN 0.961 nan 8.270 nan 0.000 0.786 262 C N -1.741 117.540 119.300 -0.030 0.000 3.321 262 C HA 0.502 4.962 4.460 0.000 0.000 0.329 262 C C -1.167 173.771 174.990 -0.087 0.000 1.394 262 C CA -1.126 57.802 59.018 -0.151 0.000 1.291 262 C CB 2.253 29.802 27.740 -0.318 0.000 1.606 262 C HN 0.555 nan 8.230 nan 0.000 0.463 263 Q N 0.317 120.055 119.800 -0.104 0.000 2.377 263 Q HA 0.641 4.981 4.340 0.000 0.000 0.271 263 Q C -1.481 174.523 176.000 0.007 0.000 1.077 263 Q CA -0.238 55.553 55.803 -0.019 0.000 0.820 263 Q CB 2.349 31.081 28.738 -0.010 0.000 1.347 263 Q HN 0.887 nan 8.270 nan 0.000 0.444 264 H N -0.201 118.849 119.070 -0.034 0.000 3.017 264 H HA 0.487 5.043 4.556 0.000 0.000 0.340 264 H C -1.697 173.670 175.328 0.066 0.000 1.014 264 H CA -0.276 55.773 56.048 0.003 0.000 1.341 264 H CB 1.301 31.065 29.762 0.004 0.000 1.739 264 H HN 0.548 nan 8.280 nan 0.000 0.506 265 S N 3.957 119.470 115.700 -0.312 0.000 2.526 265 S HA 0.410 4.880 4.470 0.000 0.000 0.293 265 S C -0.917 173.517 174.600 -0.277 0.000 1.092 265 S CA -0.767 57.329 58.200 -0.174 0.000 0.980 265 S CB 1.794 64.993 63.200 -0.002 0.000 1.048 265 S HN 0.659 nan 8.310 nan 0.000 0.483 266 V N 3.971 123.826 119.914 -0.098 0.000 2.370 266 V HA 0.610 4.730 4.120 0.000 0.000 0.283 266 V C -0.748 175.363 176.094 0.028 0.000 1.023 266 V CA -0.639 61.593 62.300 -0.113 0.000 0.857 266 V CB 0.482 32.226 31.823 -0.131 0.000 0.985 266 V HN 0.837 nan 8.190 nan 0.000 0.443 267 L N 6.008 127.209 121.223 -0.036 0.000 2.399 267 L HA 0.603 4.943 4.340 0.000 0.000 0.266 267 L C 1.517 178.369 176.870 -0.030 0.000 1.114 267 L CA 0.266 55.108 54.840 0.003 0.000 0.804 267 L CB 1.392 43.418 42.059 -0.056 0.000 1.146 267 L HN 0.845 nan 8.230 nan 0.000 0.451 268 G N 0.016 108.824 108.800 0.014 0.000 2.948 268 G HA2 -0.102 3.859 3.960 0.000 0.000 0.174 268 G HA3 -0.102 3.859 3.960 0.000 0.000 0.174 268 G C 0.506 175.248 174.900 -0.262 0.000 1.839 268 G CA 0.248 45.343 45.100 -0.008 0.000 0.908 268 G HN 0.660 nan 8.290 nan 0.000 0.419 269 D N -1.618 118.649 120.400 -0.223 0.000 2.366 269 D HA 0.249 4.889 4.640 0.000 0.000 0.205 269 D C 0.966 176.747 176.300 -0.865 0.000 1.022 269 D CA 0.298 54.002 54.000 -0.493 0.000 0.868 269 D CB 0.645 41.271 40.800 -0.291 0.000 0.953 269 D HN 0.308 nan 8.370 nan 0.000 0.514 270 F N -1.296 118.428 119.950 -0.376 0.000 2.958 270 F HA 0.127 4.654 4.527 0.000 0.000 0.418 270 F C 0.901 176.517 175.800 -0.307 0.000 0.961 270 F CA -0.326 57.329 58.000 -0.575 0.000 0.919 270 F CB 0.578 39.266 39.000 -0.519 0.000 1.395 270 F HN -0.294 nan 8.300 nan 0.000 0.545 271 K N 1.861 122.255 120.400 -0.009 0.000 2.098 271 K HA 0.626 4.946 4.320 0.000 0.000 0.257 271 K C -2.818 173.808 176.600 0.044 0.000 0.999 271 K CA -1.681 54.619 56.287 0.022 0.000 0.924 271 K CB -0.712 31.768 32.500 -0.033 0.000 1.028 271 K HN -0.242 nan 8.250 nan 0.000 0.466 272 P HA 0.039 nan 4.420 nan 0.000 0.270 272 P C -1.145 176.254 177.300 0.164 0.000 1.227 272 P CA 0.213 63.380 63.100 0.111 0.000 0.788 272 P CB 0.122 31.872 31.700 0.083 0.000 0.926 273 Y N 0.722 121.054 120.300 0.053 0.000 2.363 273 Y HA 0.367 4.917 4.550 0.000 0.000 0.325 273 Y C -0.525 175.425 175.900 0.084 0.000 0.984 273 Y CA -0.926 57.225 58.100 0.085 0.000 1.248 273 Y CB 1.009 39.556 38.460 0.146 0.000 1.116 273 Y HN 0.131 nan 8.280 nan 0.000 0.470 274 K N 8.342 128.511 120.400 -0.386 0.000 2.276 274 K HA 0.334 4.654 4.320 0.000 0.000 0.285 274 K C -2.628 173.556 176.600 -0.693 0.000 1.062 274 K CA -1.806 54.255 56.287 -0.376 0.000 0.918 274 K CB 0.563 32.956 32.500 -0.178 0.000 1.055 274 K HN 0.413 nan 8.250 nan 0.000 0.477 275 P HA -0.074 nan 4.420 nan 0.000 0.262 275 P C 0.582 177.782 177.300 -0.167 0.000 1.182 275 P CA 0.729 63.649 63.100 -0.300 0.000 0.761 275 P CB 0.520 32.202 31.700 -0.030 0.000 0.795 276 G N 1.809 110.570 108.800 -0.064 0.000 2.179 276 G HA2 -0.269 3.692 3.960 0.000 0.000 0.257 276 G HA3 -0.269 3.692 3.960 0.000 0.000 0.257 276 G C 0.226 175.105 174.900 -0.035 0.000 1.010 276 G CA 0.303 45.401 45.100 -0.003 0.000 0.736 276 G HN 0.791 nan 8.290 nan 0.000 0.513 277 Q N -1.036 118.704 119.800 -0.100 0.000 2.479 277 Q HA 0.604 4.944 4.340 0.000 0.000 0.267 277 Q C 1.726 177.743 176.000 0.029 0.000 1.071 277 Q CA 0.428 56.202 55.803 -0.049 0.000 0.935 277 Q CB 0.642 29.331 28.738 -0.083 0.000 1.295 277 Q HN 0.871 nan 8.270 nan 0.000 0.476 278 A N 2.203 125.049 122.820 0.043 0.000 1.851 278 A HA -0.195 4.125 4.320 0.000 0.000 0.216 278 A C 0.679 178.311 177.584 0.080 0.000 1.195 278 A CA 1.181 53.251 52.037 0.056 0.000 0.622 278 A CB -0.842 18.190 19.000 0.053 0.000 0.831 278 A HN 0.799 nan 8.150 nan 0.000 0.444 279 Y N 1.094 121.383 120.300 -0.019 0.000 2.442 279 Y HA 0.369 4.919 4.550 0.000 0.000 0.330 279 Y C 0.021 175.906 175.900 -0.026 0.000 1.129 279 Y CA -0.557 57.520 58.100 -0.039 0.000 1.365 279 Y CB 0.711 39.142 38.460 -0.049 0.000 1.233 279 Y HN 0.262 nan 8.280 nan 0.000 0.529 280 V N 6.509 126.044 119.914 -0.632 0.000 2.370 280 V HA 0.565 4.686 4.120 0.000 0.000 0.279 280 V C -2.586 172.912 176.094 -0.993 0.000 1.029 280 V CA -2.390 59.564 62.300 -0.577 0.000 0.870 280 V CB 0.717 32.293 31.823 -0.412 0.000 0.984 280 V HN 0.690 nan 8.190 nan 0.000 0.451 281 P HA 0.437 nan 4.420 nan 0.000 0.276 281 P C 0.236 177.081 177.300 -0.759 0.000 1.252 281 P CA -0.466 62.188 63.100 -0.744 0.000 0.802 281 P CB 1.268 32.490 31.700 -0.797 0.000 1.035 282 C N -0.921 118.033 119.300 -0.576 0.000 2.518 282 C HA 0.183 4.644 4.460 0.000 0.000 0.283 282 C C 0.563 175.170 174.990 -0.638 0.000 1.351 282 C CA 0.657 59.371 59.018 -0.507 0.000 1.745 282 C CB -0.838 26.735 27.740 -0.280 0.000 2.107 282 C HN 0.469 nan 8.230 nan 0.000 0.502 283 Y N -1.416 118.489 120.300 -0.657 0.000 2.549 283 Y HA 0.582 5.132 4.550 0.000 0.000 0.339 283 Y C -0.472 174.944 175.900 -0.807 0.000 1.053 283 Y CA -1.023 56.701 58.100 -0.626 0.000 1.105 283 Y CB 0.660 38.788 38.460 -0.552 0.000 1.258 283 Y HN -0.053 nan 8.280 nan 0.000 0.478 284 F N 2.496 122.138 119.950 -0.514 0.000 2.460 284 F HA 0.510 5.037 4.527 0.000 0.000 0.341 284 F C -0.578 174.867 175.800 -0.592 0.000 1.130 284 F CA -1.082 56.531 58.000 -0.646 0.000 0.962 284 F CB 0.913 39.407 39.000 -0.844 0.000 1.171 284 F HN 0.170 nan 8.300 nan 0.000 0.436 285 I N 4.528 124.932 120.570 -0.277 0.000 2.321 285 I HA 0.260 4.430 4.170 0.000 0.000 0.291 285 I C -0.253 175.762 176.117 -0.170 0.000 0.998 285 I CA -0.566 60.640 61.300 -0.157 0.000 1.227 285 I CB 0.824 38.733 38.000 -0.153 0.000 1.368 285 I HN 0.436 nan 8.210 nan 0.000 0.466 286 H N 5.709 124.830 119.070 0.084 0.000 2.488 286 H HA 0.405 4.962 4.556 0.000 0.000 0.322 286 H C -0.617 174.759 175.328 0.080 0.000 1.078 286 H CA -0.517 55.574 56.048 0.072 0.000 1.260 286 H CB 2.686 32.581 29.762 0.222 0.000 1.425 286 H HN 0.358 nan 8.280 nan 0.000 0.471 287 V N 6.257 126.227 119.914 0.093 0.000 2.487 287 V HA 0.417 4.537 4.120 0.000 0.000 0.298 287 V C -1.251 174.821 176.094 -0.036 0.000 1.028 287 V CA -0.579 61.768 62.300 0.078 0.000 0.860 287 V CB 1.164 33.068 31.823 0.134 0.000 0.991 287 V HN 0.572 nan 8.190 nan 0.000 0.427 288 L N 6.277 127.470 121.223 -0.050 0.000 2.381 288 L HA 0.623 4.963 4.340 0.000 0.000 0.274 288 L C -0.464 176.264 176.870 -0.237 0.000 0.988 288 L CA -0.682 54.051 54.840 -0.178 0.000 0.824 288 L CB 2.136 44.038 42.059 -0.262 0.000 1.263 288 L HN 0.651 nan 8.230 nan 0.000 0.410 289 K N 3.612 123.864 120.400 -0.248 0.000 2.339 289 K HA 0.238 4.558 4.320 0.000 0.000 0.264 289 K C -0.412 176.059 176.600 -0.215 0.000 0.986 289 K CA -0.644 55.531 56.287 -0.188 0.000 0.866 289 K CB 1.568 33.994 32.500 -0.122 0.000 1.103 289 K HN 0.451 nan 8.250 nan 0.000 0.441 290 K N 3.494 123.811 120.400 -0.137 0.000 2.338 290 K HA 0.025 4.345 4.320 0.000 0.000 0.290 290 K C -0.144 176.467 176.600 0.018 0.000 1.069 290 K CA -0.166 56.107 56.287 -0.023 0.000 0.941 290 K CB 0.422 33.045 32.500 0.205 0.000 1.023 290 K HN 0.618 nan 8.250 nan 0.000 0.477 291 T N 1.224 115.784 114.554 0.009 0.000 2.888 291 T HA 0.139 4.490 4.350 0.000 0.000 0.301 291 T C 0.549 175.276 174.700 0.044 0.000 1.001 291 T CA -0.152 61.962 62.100 0.024 0.000 1.147 291 T CB 0.621 69.499 68.868 0.016 0.000 0.931 291 T HN 0.628 nan 8.240 nan 0.000 0.541 292 D N 0.000 120.424 120.400 0.039 0.000 6.856 292 D HA 0.000 4.640 4.640 0.000 0.000 0.175 292 D CA 0.000 54.024 54.000 0.040 0.000 0.868 292 D CB 0.000 40.821 40.800 0.034 0.000 0.688 292 D HN 0.000 nan 8.370 nan 0.000 0.683