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 1lu2_1_A DATA FIRST_RESID 1 DATA SEQUENCE ANIQSFSFKN FNSPSFILQG DATVSSGKLQ LTKVKENGIP TPSSLGRAFY DATA SEQUENCE SSPIQIYDKS TGAVASWATS FTVKISAPSK ASFADGIAFA LVPVGSEPRR DATA SEQUENCE NGGYLGVFDS DVYNNSAQTV AVEFDTLSNS GWDPSMKHIG IDVNSIKSIA DATA SEQUENCE TVSWDLANGE NAEILITYNA ATSLLVASLV HPSRRTSYIL SERVDITNEL DATA SEQUENCE PEYVSVGFSA TTGLSEGYIE THDVLSWSFA SKLPDDSTAE PLDLASYLVR DATA SEQUENCE NVL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.611 177.584 0.045 0.000 1.274 1 A CA 0.000 52.060 52.037 0.039 0.000 0.836 1 A CB 0.000 19.021 19.000 0.035 0.000 0.831 2 N N 0.331 119.063 118.700 0.054 0.000 2.399 2 N HA 0.740 5.471 4.740 -0.014 0.000 0.295 2 N C -1.185 174.369 175.510 0.073 0.000 1.048 2 N CA -0.443 52.645 53.050 0.064 0.000 0.886 2 N CB 1.670 40.199 38.487 0.070 0.000 1.185 2 N HN 0.556 nan 8.380 nan 0.000 0.487 3 I N 1.541 122.156 120.570 0.075 0.000 2.582 3 I HA 0.291 4.453 4.170 -0.014 0.000 0.292 3 I C -0.757 175.422 176.117 0.104 0.000 1.066 3 I CA -0.582 60.767 61.300 0.081 0.000 1.053 3 I CB 2.172 40.206 38.000 0.056 0.000 1.241 3 I HN 0.334 nan 8.210 nan 0.000 0.421 4 Q N 3.766 123.646 119.800 0.133 0.000 2.359 4 Q HA 0.751 5.082 4.340 -0.014 0.000 0.274 4 Q C -1.160 174.937 176.000 0.162 0.000 1.074 4 Q CA -0.766 55.145 55.803 0.180 0.000 0.810 4 Q CB 2.998 31.889 28.738 0.256 0.000 1.342 4 Q HN 0.785 nan 8.270 nan 0.000 0.427 5 S N 1.120 116.903 115.700 0.137 0.000 2.587 5 S HA 0.851 5.313 4.470 -0.014 0.000 0.269 5 S C -1.607 172.992 174.600 -0.001 0.000 1.154 5 S CA -0.737 57.459 58.200 -0.008 0.000 0.824 5 S CB 1.201 64.373 63.200 -0.046 0.000 1.118 5 S HN 0.628 nan 8.310 nan 0.000 0.462 6 F N -1.607 118.231 119.950 -0.188 0.000 2.741 6 F HA 0.880 5.404 4.527 -0.005 0.000 0.311 6 F C -0.824 174.736 175.800 -0.400 0.000 1.149 6 F CA -0.618 57.147 58.000 -0.392 0.000 0.930 6 F CB 1.308 39.957 39.000 -0.586 0.000 1.312 6 F HN 0.792 nan 8.300 nan 0.000 0.450 7 S N 1.279 116.758 115.700 -0.368 0.000 2.706 7 S HA 0.705 5.167 4.470 -0.014 0.000 0.270 7 S C -2.105 172.272 174.600 -0.371 0.000 1.163 7 S CA -0.385 57.667 58.200 -0.247 0.000 1.042 7 S CB 0.264 63.346 63.200 -0.195 0.000 1.079 7 S HN 0.566 nan 8.310 nan 0.000 0.474 8 F N 2.650 122.705 119.950 0.174 0.000 2.467 8 F HA 0.485 5.015 4.527 0.004 0.000 0.336 8 F C 1.137 176.887 175.800 -0.083 0.000 1.123 8 F CA -0.708 57.287 58.000 -0.007 0.000 0.964 8 F CB 2.127 41.034 39.000 -0.155 0.000 1.136 8 F HN 0.415 nan 8.300 nan 0.000 0.447 9 K N 1.118 121.567 120.400 0.082 0.000 2.370 9 K HA 0.153 4.465 4.320 -0.014 0.000 0.194 9 K C 0.053 176.671 176.600 0.029 0.000 1.070 9 K CA 0.125 56.459 56.287 0.077 0.000 0.998 9 K CB 0.085 32.628 32.500 0.072 0.000 0.911 9 K HN 0.744 nan 8.250 nan 0.000 0.533 10 N N -1.247 117.434 118.700 -0.031 0.000 2.269 10 N HA 0.349 5.081 4.740 -0.014 0.000 0.304 10 N C -0.287 175.130 175.510 -0.155 0.000 1.072 10 N CA -0.423 52.627 53.050 -0.001 0.000 0.802 10 N CB 1.029 39.558 38.487 0.070 0.000 1.348 10 N HN -0.100 nan 8.380 nan 0.000 0.484 11 F N 0.256 120.282 119.950 0.126 0.000 2.717 11 F HA 0.252 4.773 4.527 -0.010 0.000 0.295 11 F C 0.454 176.303 175.800 0.081 0.000 1.117 11 F CA -0.426 57.611 58.000 0.063 0.000 1.361 11 F CB -0.053 38.912 39.000 -0.058 0.000 1.112 11 F HN 0.452 nan 8.300 nan 0.000 0.594 12 N N 2.603 121.438 118.700 0.225 0.000 2.301 12 N HA 0.098 4.830 4.740 -0.014 0.000 0.267 12 N C 0.042 175.664 175.510 0.187 0.000 1.304 12 N CA 0.999 54.154 53.050 0.176 0.000 0.851 12 N CB 0.297 38.858 38.487 0.123 0.000 1.070 12 N HN 0.252 nan 8.380 nan 0.000 0.483 13 S N 0.138 115.954 115.700 0.194 0.000 2.758 13 S HA 0.086 4.547 4.470 -0.014 0.000 0.278 13 S C -2.873 171.803 174.600 0.127 0.000 0.905 13 S CA -0.995 57.292 58.200 0.144 0.000 0.960 13 S CB 0.720 63.979 63.200 0.097 0.000 1.211 13 S HN 0.308 nan 8.310 nan 0.000 0.462 14 P HA 0.182 nan 4.420 nan 0.000 0.245 14 P C 1.007 178.209 177.300 -0.163 0.000 1.212 14 P CA 0.561 63.639 63.100 -0.036 0.000 0.774 14 P CB -0.373 31.302 31.700 -0.042 0.000 0.999 15 S N -1.068 114.439 115.700 -0.322 0.000 2.603 15 S HA 0.052 4.514 4.470 -0.014 0.000 0.229 15 S C 0.381 174.403 174.600 -0.963 0.000 0.972 15 S CA 0.294 58.084 58.200 -0.683 0.000 0.935 15 S CB -0.743 61.971 63.200 -0.809 0.000 0.769 15 S HN 0.050 nan 8.310 nan 0.000 0.536 16 F N 0.327 120.220 119.950 -0.094 0.000 2.579 16 F HA 0.602 5.119 4.527 -0.016 0.000 0.324 16 F C -0.089 175.702 175.800 -0.014 0.000 1.058 16 F CA -1.552 56.432 58.000 -0.025 0.000 0.944 16 F CB 1.062 40.083 39.000 0.034 0.000 1.245 16 F HN -0.139 nan 8.300 nan 0.000 0.477 17 I N 3.466 124.173 120.570 0.228 0.000 2.354 17 I HA 0.312 4.474 4.170 -0.014 0.000 0.286 17 I C -0.957 175.263 176.117 0.172 0.000 1.007 17 I CA -0.245 61.147 61.300 0.153 0.000 1.167 17 I CB 0.788 38.872 38.000 0.140 0.000 1.320 17 I HN 0.300 nan 8.210 nan 0.000 0.458 18 L N 6.911 128.196 121.223 0.104 0.000 2.325 18 L HA 0.543 4.875 4.340 -0.014 0.000 0.279 18 L C -0.280 176.620 176.870 0.049 0.000 1.054 18 L CA -0.534 54.339 54.840 0.054 0.000 0.804 18 L CB 1.199 43.270 42.059 0.021 0.000 1.200 18 L HN 0.548 nan 8.230 nan 0.000 0.436 19 Q N 0.775 120.596 119.800 0.035 0.000 2.456 19 Q HA 0.599 4.931 4.340 -0.014 0.000 0.283 19 Q C 0.236 176.237 176.000 0.003 0.000 1.084 19 Q CA -0.268 55.554 55.803 0.033 0.000 0.801 19 Q CB 2.595 31.378 28.738 0.075 0.000 1.434 19 Q HN 0.819 nan 8.270 nan 0.000 0.419 20 G N 1.712 110.512 108.800 -0.000 0.000 2.574 20 G HA2 -0.304 3.648 3.960 -0.014 0.000 0.286 20 G HA3 -0.304 3.648 3.960 -0.014 0.000 0.286 20 G C -0.159 174.732 174.900 -0.015 0.000 1.212 20 G CA 0.398 45.493 45.100 -0.009 0.000 0.979 20 G HN 0.755 nan 8.290 nan 0.000 0.557 21 D N 1.954 122.341 120.400 -0.022 0.000 2.328 21 D HA 0.439 5.071 4.640 -0.014 0.000 0.221 21 D C 1.379 177.656 176.300 -0.038 0.000 1.072 21 D CA 0.806 54.792 54.000 -0.022 0.000 0.850 21 D CB -0.131 40.661 40.800 -0.014 0.000 0.922 21 D HN 0.862 nan 8.370 nan 0.000 0.516 22 A N 0.665 123.453 122.820 -0.055 0.000 2.498 22 A HA 0.372 4.684 4.320 -0.014 0.000 0.239 22 A C 0.669 178.211 177.584 -0.070 0.000 1.068 22 A CA 0.398 52.384 52.037 -0.085 0.000 0.766 22 A CB 0.448 19.384 19.000 -0.107 0.000 1.003 22 A HN 0.102 nan 8.150 nan 0.000 0.497 23 T N 0.432 114.932 114.554 -0.090 0.000 2.792 23 T HA 0.521 4.863 4.350 -0.014 0.000 0.303 23 T C -1.540 173.102 174.700 -0.096 0.000 1.310 23 T CA -0.392 61.668 62.100 -0.067 0.000 1.007 23 T CB 1.190 70.034 68.868 -0.041 0.000 1.335 23 T HN 0.834 nan 8.240 nan 0.000 0.504 24 V N 3.391 123.272 119.914 -0.055 0.000 2.444 24 V HA 0.795 4.907 4.120 -0.014 0.000 0.294 24 V C -0.378 175.714 176.094 -0.003 0.000 1.022 24 V CA -0.525 61.748 62.300 -0.045 0.000 0.850 24 V CB 1.279 33.108 31.823 0.011 0.000 0.992 24 V HN 1.061 nan 8.190 nan 0.000 0.426 25 S N 2.444 118.143 115.700 -0.001 0.000 2.572 25 S HA 0.589 5.051 4.470 -0.014 0.000 0.274 25 S C -0.088 174.532 174.600 0.034 0.000 1.150 25 S CA 0.005 58.215 58.200 0.017 0.000 0.944 25 S CB 1.912 65.113 63.200 0.002 0.000 1.071 25 S HN 1.019 nan 8.310 nan 0.000 0.479 26 S N 1.905 117.634 115.700 0.047 0.000 3.635 26 S HA -0.112 4.350 4.470 -0.014 0.000 0.328 26 S C 1.396 176.049 174.600 0.087 0.000 1.135 26 S CA 1.447 59.681 58.200 0.056 0.000 0.942 26 S CB -1.640 61.586 63.200 0.043 0.000 0.930 26 S HN 2.673 nan 8.310 nan 0.000 0.512 27 G N -0.572 108.297 108.800 0.114 0.000 2.189 27 G HA2 -0.377 3.574 3.960 -0.014 0.000 0.267 27 G HA3 -0.377 3.574 3.960 -0.014 0.000 0.267 27 G C -0.123 174.949 174.900 0.286 0.000 0.975 27 G CA 1.270 46.480 45.100 0.184 0.000 0.644 27 G HN 1.562 nan 8.290 nan 0.000 0.537 28 K N -1.028 119.471 120.400 0.166 0.000 2.166 28 K HA 0.843 5.154 4.320 -0.014 0.000 0.245 28 K C -0.324 176.179 176.600 -0.162 0.000 0.967 28 K CA -0.978 55.375 56.287 0.110 0.000 0.863 28 K CB 2.343 34.873 32.500 0.051 0.000 1.107 28 K HN 0.974 nan 8.250 nan 0.000 0.436 29 L N 1.653 122.552 121.223 -0.540 0.000 2.261 29 L HA 0.304 4.636 4.340 -0.014 0.000 0.289 29 L C -0.383 176.248 176.870 -0.399 0.000 1.059 29 L CA 0.053 54.484 54.840 -0.681 0.000 0.816 29 L CB 0.380 41.694 42.059 -1.241 0.000 1.191 29 L HN 0.757 nan 8.230 nan 0.000 0.431 30 Q N 5.404 125.051 119.800 -0.256 0.000 2.430 30 Q HA 0.248 4.580 4.340 -0.014 0.000 0.245 30 Q C 0.833 176.744 176.000 -0.148 0.000 1.021 30 Q CA -0.235 55.474 55.803 -0.157 0.000 0.867 30 Q CB 1.351 30.035 28.738 -0.090 0.000 1.210 30 Q HN 0.796 nan 8.270 nan 0.000 0.487 31 L N 0.878 122.009 121.223 -0.153 0.000 2.141 31 L HA -0.079 4.253 4.340 -0.014 0.000 0.209 31 L C 1.249 178.065 176.870 -0.090 0.000 1.094 31 L CA 1.027 55.777 54.840 -0.151 0.000 0.763 31 L CB -0.185 41.755 42.059 -0.198 0.000 0.908 31 L HN 0.579 nan 8.230 nan 0.000 0.437 32 T N -3.493 111.051 114.554 -0.016 0.000 2.930 32 T HA 0.379 4.720 4.350 -0.014 0.000 0.290 32 T C -0.378 174.335 174.700 0.023 0.000 1.052 32 T CA -1.000 61.110 62.100 0.017 0.000 1.017 32 T CB 2.410 71.338 68.868 0.098 0.000 1.137 32 T HN -0.152 nan 8.240 nan 0.000 0.511 33 K N 0.318 120.730 120.400 0.021 0.000 2.469 33 K HA 0.456 4.768 4.320 -0.014 0.000 0.274 33 K C -1.187 175.425 176.600 0.019 0.000 0.983 33 K CA -0.193 56.103 56.287 0.014 0.000 0.974 33 K CB 0.077 32.586 32.500 0.015 0.000 0.913 33 K HN 0.517 nan 8.250 nan 0.000 0.493 34 V N 2.748 122.667 119.914 0.008 0.000 2.851 34 V HA 0.190 4.302 4.120 -0.014 0.000 0.307 34 V C -0.722 175.372 176.094 0.001 0.000 1.129 34 V CA -1.060 61.243 62.300 0.004 0.000 0.932 34 V CB 2.068 33.890 31.823 -0.001 0.000 1.024 34 V HN 0.772 nan 8.190 nan 0.000 0.426 35 K N 1.620 122.020 120.400 -0.000 0.000 2.156 35 K HA 0.400 4.712 4.320 -0.014 0.000 0.242 35 K C 1.631 178.229 176.600 -0.003 0.000 1.033 35 K CA 0.394 56.680 56.287 -0.002 0.000 0.878 35 K CB 0.864 33.362 32.500 -0.003 0.000 1.057 35 K HN 1.083 nan 8.250 nan 0.000 0.505 36 E N 1.249 121.448 120.200 -0.002 0.000 2.110 36 E HA -0.227 4.114 4.350 -0.014 0.000 0.193 36 E C 1.504 178.102 176.600 -0.003 0.000 0.988 36 E CA 1.760 58.159 56.400 -0.002 0.000 0.804 36 E CB -0.913 28.786 29.700 -0.001 0.000 0.745 36 E HN 0.685 nan 8.360 nan 0.000 0.458 37 N N -0.372 118.325 118.700 -0.005 0.000 2.571 37 N HA 0.132 4.864 4.740 -0.014 0.000 0.189 37 N C 1.600 177.105 175.510 -0.009 0.000 1.154 37 N CA 1.326 54.372 53.050 -0.007 0.000 0.907 37 N CB 0.420 38.902 38.487 -0.009 0.000 0.977 37 N HN 0.881 nan 8.380 nan 0.000 0.449 38 G N 0.910 109.705 108.800 -0.008 0.000 2.194 38 G HA2 -0.270 3.682 3.960 -0.014 0.000 0.236 38 G HA3 -0.270 3.682 3.960 -0.014 0.000 0.236 38 G C 0.169 175.060 174.900 -0.015 0.000 0.987 38 G CA 0.182 45.276 45.100 -0.010 0.000 0.635 38 G HN 0.661 nan 8.290 nan 0.000 0.520 39 I N -0.244 120.316 120.570 -0.016 0.000 2.575 39 I HA 0.623 4.785 4.170 -0.014 0.000 0.285 39 I C -1.785 174.323 176.117 -0.014 0.000 1.085 39 I CA -2.285 59.001 61.300 -0.022 0.000 1.403 39 I CB 0.738 38.722 38.000 -0.027 0.000 1.409 39 I HN -0.105 nan 8.210 nan 0.000 0.557 40 P HA 0.188 nan 4.420 nan 0.000 0.271 40 P C -0.639 176.667 177.300 0.010 0.000 1.244 40 P CA -0.181 62.921 63.100 0.003 0.000 0.793 40 P CB 0.584 32.285 31.700 0.002 0.000 0.984 41 T N 1.213 115.784 114.554 0.029 0.000 2.876 41 T HA 0.532 4.874 4.350 -0.014 0.000 0.289 41 T C -2.590 172.139 174.700 0.049 0.000 1.014 41 T CA -1.630 60.489 62.100 0.030 0.000 0.986 41 T CB 1.199 70.082 68.868 0.025 0.000 1.021 41 T HN 0.203 nan 8.240 nan 0.000 0.458 42 P HA 0.233 nan 4.420 nan 0.000 0.274 42 P C 0.057 177.394 177.300 0.061 0.000 1.246 42 P CA -0.124 63.017 63.100 0.068 0.000 0.795 42 P CB 0.437 32.177 31.700 0.067 0.000 1.006 43 S N -1.125 114.617 115.700 0.070 0.000 3.533 43 S HA -0.171 4.291 4.470 -0.014 0.000 0.347 43 S C 0.314 174.944 174.600 0.048 0.000 1.101 43 S CA 0.891 59.126 58.200 0.059 0.000 1.009 43 S CB -1.597 61.631 63.200 0.047 0.000 0.916 43 S HN 0.639 nan 8.310 nan 0.000 0.496 44 S N -0.047 115.685 115.700 0.053 0.000 2.646 44 S HA 0.860 5.322 4.470 -0.014 0.000 0.276 44 S C -0.561 174.052 174.600 0.021 0.000 1.222 44 S CA -0.247 57.974 58.200 0.036 0.000 1.014 44 S CB 1.421 64.646 63.200 0.042 0.000 0.991 44 S HN 0.852 nan 8.310 nan 0.000 0.533 45 L N 2.256 123.479 121.223 0.000 0.000 2.641 45 L HA 0.705 5.037 4.340 -0.014 0.000 0.261 45 L C -0.679 176.170 176.870 -0.035 0.000 0.926 45 L CA -0.083 54.746 54.840 -0.019 0.000 0.917 45 L CB 1.384 43.443 42.059 -0.001 0.000 1.361 45 L HN 0.824 nan 8.230 nan 0.000 0.417 46 G N 4.035 112.795 108.800 -0.068 0.000 2.667 46 G HA2 0.739 4.691 3.960 -0.014 0.000 0.298 46 G HA3 0.739 4.691 3.960 -0.014 0.000 0.298 46 G C -1.787 173.045 174.900 -0.113 0.000 1.377 46 G CA -0.680 44.373 45.100 -0.078 0.000 0.964 46 G HN 0.545 nan 8.290 nan 0.000 0.493 47 R N -0.331 120.105 120.500 -0.107 0.000 2.867 47 R HA 0.850 5.182 4.340 -0.014 0.000 0.268 47 R C -1.151 174.987 176.300 -0.269 0.000 1.014 47 R CA -1.007 54.971 56.100 -0.202 0.000 0.946 47 R CB 2.679 32.967 30.300 -0.020 0.000 1.208 47 R HN 0.864 nan 8.270 nan 0.000 0.477 48 A N 1.827 124.279 122.820 -0.613 0.000 2.491 48 A HA 0.701 5.013 4.320 -0.014 0.000 0.293 48 A C -1.607 175.560 177.584 -0.695 0.000 1.047 48 A CA -0.591 51.200 52.037 -0.410 0.000 0.735 48 A CB 0.871 19.706 19.000 -0.275 0.000 1.281 48 A HN 0.520 nan 8.150 nan 0.000 0.398 49 F N 0.404 120.414 119.950 0.099 0.000 2.603 49 F HA 0.548 5.065 4.527 -0.016 0.000 0.317 49 F C -0.218 175.770 175.800 0.313 0.000 1.066 49 F CA -0.788 57.305 58.000 0.155 0.000 0.941 49 F CB 1.392 40.398 39.000 0.009 0.000 1.291 49 F HN 0.624 nan 8.300 nan 0.000 0.472 50 Y N 1.343 121.848 120.300 0.342 0.000 2.511 50 Y HA 0.119 4.665 4.550 -0.007 0.000 0.332 50 Y C 1.533 177.406 175.900 -0.046 0.000 1.177 50 Y CA -0.408 57.690 58.100 -0.002 0.000 1.422 50 Y CB 1.165 39.457 38.460 -0.280 0.000 1.271 50 Y HN 0.651 nan 8.280 nan 0.000 0.550 51 S N 1.348 116.688 115.700 -0.601 0.000 2.500 51 S HA -0.073 4.389 4.470 -0.014 0.000 0.239 51 S C 0.807 175.149 174.600 -0.430 0.000 0.989 51 S CA 0.571 58.505 58.200 -0.444 0.000 0.951 51 S CB -0.248 62.684 63.200 -0.447 0.000 0.759 51 S HN 0.464 nan 8.310 nan 0.000 0.523 52 S N 3.009 118.350 115.700 -0.599 0.000 2.437 52 S HA 0.559 5.020 4.470 -0.014 0.000 0.305 52 S C -2.827 171.783 174.600 0.017 0.000 1.109 52 S CA -1.974 56.088 58.200 -0.229 0.000 1.099 52 S CB 0.586 63.690 63.200 -0.159 0.000 1.004 52 S HN 0.068 nan 8.310 nan 0.000 0.475 53 P HA 0.330 nan 4.420 nan 0.000 0.272 53 P C -0.962 176.418 177.300 0.134 0.000 1.223 53 P CA -0.222 62.907 63.100 0.048 0.000 0.784 53 P CB 0.409 32.115 31.700 0.009 0.000 0.923 54 I N 1.152 121.794 120.570 0.120 0.000 2.530 54 I HA 0.260 4.422 4.170 -0.014 0.000 0.297 54 I C 0.346 176.500 176.117 0.061 0.000 1.011 54 I CA -0.583 60.793 61.300 0.126 0.000 1.107 54 I CB 1.901 39.955 38.000 0.090 0.000 1.285 54 I HN 0.257 nan 8.210 nan 0.000 0.436 55 Q N 5.239 125.041 119.800 0.003 0.000 2.349 55 Q HA 0.272 4.604 4.340 -0.014 0.000 0.254 55 Q C 0.266 176.166 176.000 -0.167 0.000 0.980 55 Q CA -0.364 55.261 55.803 -0.298 0.000 0.924 55 Q CB 0.821 29.354 28.738 -0.341 0.000 1.209 55 Q HN 0.574 nan 8.270 nan 0.000 0.445 56 I N 4.543 124.987 120.570 -0.211 0.000 2.617 56 I HA -0.039 4.123 4.170 -0.014 0.000 0.256 56 I C 0.267 176.484 176.117 0.168 0.000 1.167 56 I CA 1.057 62.365 61.300 0.013 0.000 1.469 56 I CB -1.223 36.815 38.000 0.063 0.000 1.098 56 I HN 0.630 nan 8.210 nan 0.000 0.436 57 Y N -2.214 118.031 120.300 -0.091 0.000 2.774 57 Y HA 0.547 5.088 4.550 -0.015 0.000 0.346 57 Y C -1.300 174.538 175.900 -0.103 0.000 1.222 57 Y CA -1.834 56.236 58.100 -0.050 0.000 1.088 57 Y CB 0.701 39.155 38.460 -0.009 0.000 1.354 57 Y HN -0.094 nan 8.280 nan 0.000 0.455 58 D N 1.048 121.539 120.400 0.152 0.000 2.549 58 D HA 0.298 4.930 4.640 -0.014 0.000 0.251 58 D C 0.478 176.882 176.300 0.174 0.000 1.153 58 D CA 0.324 54.354 54.000 0.049 0.000 0.861 58 D CB 2.237 43.051 40.800 0.024 0.000 1.207 58 D HN 1.014 nan 8.370 nan 0.000 0.543 59 K N 1.887 122.392 120.400 0.175 0.000 2.032 59 K HA -0.166 4.146 4.320 -0.014 0.000 0.209 59 K C 1.900 178.560 176.600 0.101 0.000 1.048 59 K CA 2.245 58.637 56.287 0.175 0.000 0.927 59 K CB -1.123 31.470 32.500 0.155 0.000 0.712 59 K HN 0.577 nan 8.250 nan 0.000 0.441 60 S N 0.945 116.690 115.700 0.075 0.000 2.353 60 S HA -0.207 4.255 4.470 -0.014 0.000 0.222 60 S C 2.444 177.076 174.600 0.053 0.000 1.035 60 S CA 2.138 60.372 58.200 0.056 0.000 1.025 60 S CB -0.894 62.334 63.200 0.047 0.000 0.902 60 S HN 0.876 nan 8.310 nan 0.000 0.440 61 T N -2.058 112.530 114.554 0.057 0.000 3.054 61 T HA 0.423 4.765 4.350 -0.014 0.000 0.259 61 T C 1.632 176.364 174.700 0.054 0.000 1.092 61 T CA 0.989 63.119 62.100 0.051 0.000 1.121 61 T CB -0.249 68.647 68.868 0.048 0.000 0.912 61 T HN 1.026 nan 8.240 nan 0.000 0.489 62 G N 1.263 110.106 108.800 0.071 0.000 2.157 62 G HA2 -0.032 3.920 3.960 -0.014 0.000 0.248 62 G HA3 -0.032 3.920 3.960 -0.014 0.000 0.248 62 G C 0.252 175.195 174.900 0.071 0.000 0.979 62 G CA -0.021 45.117 45.100 0.064 0.000 0.650 62 G HN 1.222 nan 8.290 nan 0.000 0.529 63 A N -0.265 122.607 122.820 0.087 0.000 2.401 63 A HA 0.720 5.032 4.320 -0.014 0.000 0.259 63 A C 0.244 177.910 177.584 0.138 0.000 1.103 63 A CA 0.271 52.363 52.037 0.092 0.000 0.789 63 A CB 1.194 20.240 19.000 0.078 0.000 1.035 63 A HN 1.179 nan 8.150 nan 0.000 0.491 64 V N 1.940 121.935 119.914 0.136 0.000 2.540 64 V HA 0.617 4.729 4.120 -0.014 0.000 0.302 64 V C 0.621 176.835 176.094 0.200 0.000 1.035 64 V CA -0.429 61.986 62.300 0.192 0.000 0.873 64 V CB 1.441 33.363 31.823 0.166 0.000 0.992 64 V HN 1.201 nan 8.190 nan 0.000 0.428 65 A N 3.359 126.329 122.820 0.251 0.000 2.340 65 A HA 0.712 5.023 4.320 -0.014 0.000 0.268 65 A C 0.297 178.091 177.584 0.349 0.000 1.100 65 A CA -0.169 52.027 52.037 0.265 0.000 0.803 65 A CB 0.533 19.698 19.000 0.275 0.000 1.043 65 A HN 0.747 nan 8.150 nan 0.000 0.488 66 S N 2.295 118.131 115.700 0.226 0.000 2.451 66 S HA 0.700 5.162 4.470 -0.014 0.000 0.301 66 S C -0.609 174.051 174.600 0.099 0.000 1.116 66 S CA -0.478 57.779 58.200 0.096 0.000 1.093 66 S CB 0.444 63.626 63.200 -0.029 0.000 1.017 66 S HN 0.719 nan 8.310 nan 0.000 0.482 67 W N 0.845 122.149 121.300 0.006 0.000 3.060 67 W HA 0.879 5.526 4.660 -0.023 0.000 0.346 67 W C -1.206 175.134 176.519 -0.298 0.000 1.194 67 W CA -1.419 55.800 57.345 -0.210 0.000 1.105 67 W CB 1.082 30.441 29.460 -0.169 0.000 1.487 67 W HN 0.735 nan 8.180 nan 0.000 0.592 68 A N 0.896 123.592 122.820 -0.206 0.000 2.594 68 A HA 0.624 4.936 4.320 -0.014 0.000 0.296 68 A C -1.560 175.837 177.584 -0.312 0.000 1.061 68 A CA -0.338 51.500 52.037 -0.333 0.000 0.689 68 A CB 1.686 20.268 19.000 -0.697 0.000 1.280 68 A HN 0.688 nan 8.150 nan 0.000 0.406 69 T N 0.263 114.819 114.554 0.003 0.000 2.883 69 T HA 0.834 5.176 4.350 -0.014 0.000 0.301 69 T C -0.959 173.934 174.700 0.322 0.000 1.158 69 T CA 0.333 62.590 62.100 0.263 0.000 1.007 69 T CB 1.365 70.493 68.868 0.434 0.000 1.186 69 T HN 2.159 nan 8.240 nan 0.000 0.499 70 S N 2.445 118.459 115.700 0.522 0.000 2.543 70 S HA 0.869 5.331 4.470 -0.014 0.000 0.271 70 S C -1.317 173.620 174.600 0.563 0.000 1.148 70 S CA -0.865 57.533 58.200 0.329 0.000 0.914 70 S CB 1.126 64.473 63.200 0.245 0.000 1.096 70 S HN 0.902 nan 8.310 nan 0.000 0.471 71 F N -1.578 118.540 119.950 0.280 0.000 2.713 71 F HA 0.821 5.338 4.527 -0.018 0.000 0.311 71 F C -0.994 174.852 175.800 0.076 0.000 1.141 71 F CA -0.930 57.234 58.000 0.273 0.000 0.939 71 F CB 1.133 40.323 39.000 0.317 0.000 1.325 71 F HN 0.456 nan 8.300 nan 0.000 0.453 72 T N 2.488 117.159 114.554 0.195 0.000 2.786 72 T HA 0.629 4.971 4.350 -0.014 0.000 0.283 72 T C -0.574 174.161 174.700 0.058 0.000 0.992 72 T CA -0.631 61.495 62.100 0.044 0.000 0.954 72 T CB 1.186 70.096 68.868 0.070 0.000 0.934 72 T HN 0.851 nan 8.240 nan 0.000 0.440 73 V N 0.945 120.848 119.914 -0.018 0.000 2.769 73 V HA 0.764 4.875 4.120 -0.014 0.000 0.312 73 V C -0.401 175.688 176.094 -0.008 0.000 1.058 73 V CA -1.036 61.243 62.300 -0.035 0.000 0.952 73 V CB 1.990 33.774 31.823 -0.064 0.000 1.019 73 V HN 0.766 nan 8.190 nan 0.000 0.445 74 K N 3.731 124.129 120.400 -0.003 0.000 2.616 74 K HA 0.565 4.877 4.320 -0.014 0.000 0.241 74 K C -1.557 175.051 176.600 0.012 0.000 0.961 74 K CA -0.548 55.755 56.287 0.027 0.000 0.942 74 K CB 1.393 33.907 32.500 0.024 0.000 1.153 74 K HN 0.863 nan 8.250 nan 0.000 0.452 75 I N 2.858 123.457 120.570 0.047 0.000 2.321 75 I HA 0.216 4.378 4.170 -0.014 0.000 0.291 75 I C -0.342 175.832 176.117 0.095 0.000 0.998 75 I CA -0.477 60.835 61.300 0.020 0.000 1.227 75 I CB 1.815 39.849 38.000 0.058 0.000 1.368 75 I HN 0.420 nan 8.210 nan 0.000 0.466 76 S N 4.737 120.467 115.700 0.051 0.000 2.521 76 S HA 0.802 5.264 4.470 -0.014 0.000 0.295 76 S C -0.474 174.116 174.600 -0.017 0.000 1.098 76 S CA -0.709 57.526 58.200 0.059 0.000 0.999 76 S CB 2.104 65.307 63.200 0.006 0.000 1.034 76 S HN 0.707 nan 8.310 nan 0.000 0.483 77 A N 3.441 126.185 122.820 -0.128 0.000 2.342 77 A HA 0.864 5.176 4.320 -0.014 0.000 0.323 77 A C -2.849 174.580 177.584 -0.259 0.000 1.125 77 A CA -2.056 49.775 52.037 -0.342 0.000 0.785 77 A CB 0.233 18.658 19.000 -0.958 0.000 1.221 77 A HN 0.526 nan 8.150 nan 0.000 0.463 78 P HA 0.100 nan 4.420 nan 0.000 0.266 78 P C 1.040 178.238 177.300 -0.170 0.000 1.195 78 P CA 0.330 63.340 63.100 -0.150 0.000 0.768 78 P CB 0.547 32.174 31.700 -0.122 0.000 0.838 79 S N 2.426 118.051 115.700 -0.124 0.000 2.112 79 S HA -0.368 4.094 4.470 -0.014 0.000 0.467 79 S C 1.800 176.318 174.600 -0.136 0.000 0.990 79 S CA 2.629 60.762 58.200 -0.111 0.000 2.788 79 S CB -1.943 61.208 63.200 -0.082 0.000 2.015 79 S HN 0.764 nan 8.310 nan 0.000 0.525 80 K N 1.431 121.753 120.400 -0.130 0.000 2.417 80 K HA 0.729 5.041 4.320 -0.014 0.000 0.196 80 K C 0.498 176.984 176.600 -0.190 0.000 1.023 80 K CA 0.683 56.887 56.287 -0.139 0.000 1.122 80 K CB -0.673 31.764 32.500 -0.105 0.000 0.850 80 K HN 0.853 nan 8.250 nan 0.000 0.521 81 A N 0.066 122.745 122.820 -0.235 0.000 2.302 81 A HA 0.616 4.928 4.320 -0.014 0.000 0.285 81 A C 0.408 177.749 177.584 -0.404 0.000 1.105 81 A CA -0.198 51.658 52.037 -0.302 0.000 0.816 81 A CB 0.699 19.541 19.000 -0.265 0.000 1.067 81 A HN 0.293 nan 8.150 nan 0.000 0.489 82 S N -0.490 114.938 115.700 -0.452 0.000 2.652 82 S HA 0.628 5.090 4.470 -0.014 0.000 0.270 82 S C -0.461 173.961 174.600 -0.297 0.000 1.243 82 S CA -0.257 57.708 58.200 -0.392 0.000 0.999 82 S CB 0.050 62.952 63.200 -0.497 0.000 0.973 82 S HN 0.380 nan 8.310 nan 0.000 0.544 83 F N 1.494 121.433 119.950 -0.017 0.000 2.382 83 F HA 0.627 5.146 4.527 -0.013 0.000 0.331 83 F C 0.706 176.595 175.800 0.149 0.000 1.121 83 F CA 0.125 58.144 58.000 0.031 0.000 1.183 83 F CB 0.942 39.932 39.000 -0.016 0.000 1.207 83 F HN 0.640 nan 8.300 nan 0.000 0.555 84 A N 1.999 125.041 122.820 0.370 0.000 2.598 84 A HA 0.270 4.582 4.320 -0.014 0.000 0.302 84 A C -0.504 177.265 177.584 0.309 0.000 0.955 84 A CA -0.711 51.512 52.037 0.310 0.000 0.734 84 A CB 0.361 19.555 19.000 0.323 0.000 1.192 84 A HN 0.646 nan 8.150 nan 0.000 0.391 85 D N 0.085 120.666 120.400 0.301 0.000 2.423 85 D HA 0.430 5.062 4.640 -0.014 0.000 0.212 85 D C 0.855 177.309 176.300 0.257 0.000 1.060 85 D CA 1.895 56.038 54.000 0.237 0.000 0.872 85 D CB 1.233 42.141 40.800 0.180 0.000 1.012 85 D HN 1.768 nan 8.370 nan 0.000 0.503 86 G N 0.739 109.748 108.800 0.348 0.000 2.347 86 G HA2 0.075 4.027 3.960 -0.014 0.000 0.477 86 G HA3 0.075 4.027 3.960 -0.014 0.000 0.477 86 G C -1.707 173.343 174.900 0.250 0.000 1.349 86 G CA -0.557 44.765 45.100 0.369 0.000 1.000 86 G HN 0.127 nan 8.290 nan 0.000 0.605 87 I N -0.005 120.752 120.570 0.312 0.000 2.689 87 I HA 0.867 5.029 4.170 -0.014 0.000 0.299 87 I C -0.106 176.214 176.117 0.338 0.000 1.059 87 I CA -0.821 60.607 61.300 0.214 0.000 1.055 87 I CB 1.943 40.083 38.000 0.234 0.000 1.243 87 I HN 1.659 nan 8.210 nan 0.000 0.425 88 A N 5.788 128.761 122.820 0.255 0.000 2.455 88 A HA 0.586 4.898 4.320 -0.014 0.000 0.300 88 A C -1.635 176.120 177.584 0.285 0.000 1.040 88 A CA -0.424 51.799 52.037 0.310 0.000 0.697 88 A CB 1.068 20.183 19.000 0.191 0.000 1.265 88 A HN 0.653 nan 8.150 nan 0.000 0.407 89 F N 2.595 122.717 119.950 0.286 0.000 2.411 89 F HA 0.667 5.186 4.527 -0.012 0.000 0.350 89 F C 0.240 176.095 175.800 0.091 0.000 1.114 89 F CA 0.076 58.150 58.000 0.124 0.000 1.135 89 F CB 0.860 40.037 39.000 0.295 0.000 1.120 89 F HN 0.843 nan 8.300 nan 0.000 0.495 90 A N 5.866 128.225 122.820 -0.768 0.000 2.469 90 A HA 0.791 5.102 4.320 -0.014 0.000 0.299 90 A C -2.015 175.289 177.584 -0.467 0.000 1.098 90 A CA -0.758 51.033 52.037 -0.411 0.000 0.737 90 A CB 1.419 20.312 19.000 -0.179 0.000 1.312 90 A HN 0.701 nan 8.150 nan 0.000 0.414 91 L N 1.760 122.853 121.223 -0.217 0.000 2.324 91 L HA 0.538 4.870 4.340 -0.014 0.000 0.274 91 L C 0.014 176.803 176.870 -0.135 0.000 1.012 91 L CA -0.263 54.471 54.840 -0.176 0.000 0.859 91 L CB 1.349 43.339 42.059 -0.116 0.000 1.224 91 L HN 0.698 nan 8.230 nan 0.000 0.429 92 V N 1.596 121.401 119.914 -0.181 0.000 3.019 92 V HA 0.812 4.924 4.120 -0.014 0.000 0.317 92 V C -2.612 173.343 176.094 -0.231 0.000 1.094 92 V CA -2.809 59.358 62.300 -0.223 0.000 1.000 92 V CB 1.769 33.405 31.823 -0.311 0.000 1.060 92 V HN 0.391 nan 8.190 nan 0.000 0.443 93 P HA 0.206 nan 4.420 nan 0.000 0.269 93 P C 1.113 178.283 177.300 -0.216 0.000 1.209 93 P CA 0.029 63.035 63.100 -0.157 0.000 0.776 93 P CB 0.809 32.435 31.700 -0.124 0.000 0.876 94 V N 3.206 123.019 119.914 -0.168 0.000 2.250 94 V HA -0.269 3.843 4.120 -0.014 0.000 0.250 94 V C 2.343 178.307 176.094 -0.217 0.000 1.060 94 V CA 2.831 65.016 62.300 -0.191 0.000 1.030 94 V CB -1.679 30.064 31.823 -0.133 0.000 0.643 94 V HN 0.869 nan 8.190 nan 0.000 0.445 95 G N -1.183 107.512 108.800 -0.174 0.000 2.712 95 G HA2 -0.067 3.885 3.960 -0.014 0.000 0.212 95 G HA3 -0.067 3.885 3.960 -0.014 0.000 0.212 95 G C 0.808 175.602 174.900 -0.177 0.000 1.142 95 G CA 0.680 45.684 45.100 -0.160 0.000 0.789 95 G HN 0.529 nan 8.290 nan 0.000 0.535 96 S N 0.506 116.078 115.700 -0.213 0.000 2.806 96 S HA -0.060 4.402 4.470 -0.014 0.000 0.334 96 S C 0.021 174.512 174.600 -0.181 0.000 1.226 96 S CA 0.416 58.488 58.200 -0.212 0.000 1.017 96 S CB 0.319 63.349 63.200 -0.284 0.000 0.712 96 S HN 0.304 nan 8.310 nan 0.000 0.491 97 E N 3.973 124.098 120.200 -0.125 0.000 2.235 97 E HA 0.538 4.880 4.350 -0.014 0.000 0.265 97 E C -2.317 174.244 176.600 -0.064 0.000 0.940 97 E CA -2.240 54.112 56.400 -0.081 0.000 0.819 97 E CB 0.943 30.603 29.700 -0.066 0.000 1.206 97 E HN 0.459 nan 8.360 nan 0.000 0.409 98 P HA 0.046 nan 4.420 nan 0.000 0.270 98 P C 0.078 177.350 177.300 -0.047 0.000 1.221 98 P CA 0.340 63.426 63.100 -0.024 0.000 0.788 98 P CB 0.891 32.586 31.700 -0.008 0.000 0.904 99 R N 0.179 120.650 120.500 -0.049 0.000 3.322 99 R HA 0.427 4.758 4.340 -0.014 0.000 0.189 99 R C 0.254 176.527 176.300 -0.045 0.000 1.510 99 R CA -1.058 55.004 56.100 -0.062 0.000 0.827 99 R CB 0.298 30.547 30.300 -0.084 0.000 1.856 99 R HN 0.299 nan 8.270 nan 0.000 0.497 100 R N 2.281 122.737 120.500 -0.073 0.000 2.522 100 R HA -0.015 4.316 4.340 -0.014 0.000 0.284 100 R C 0.274 176.627 176.300 0.087 0.000 1.032 100 R CA 0.303 56.357 56.100 -0.077 0.000 1.049 100 R CB 0.061 30.124 30.300 -0.394 0.000 0.956 100 R HN 0.619 nan 8.270 nan 0.000 0.422 101 N N 1.402 120.159 118.700 0.095 0.000 2.381 101 N HA 0.365 5.097 4.740 -0.014 0.000 0.289 101 N C 0.776 176.416 175.510 0.216 0.000 1.288 101 N CA -0.528 52.598 53.050 0.128 0.000 0.960 101 N CB 0.358 38.894 38.487 0.081 0.000 1.116 101 N HN 0.475 nan 8.380 nan 0.000 0.557 102 G N -0.612 108.288 108.800 0.167 0.000 2.596 102 G HA2 -0.363 3.589 3.960 -0.014 0.000 0.304 102 G HA3 -0.363 3.589 3.960 -0.014 0.000 0.304 102 G C 0.797 175.817 174.900 0.200 0.000 1.189 102 G CA 0.331 45.537 45.100 0.177 0.000 0.986 102 G HN 1.030 nan 8.290 nan 0.000 0.548 103 G N -0.984 107.945 108.800 0.216 0.000 2.776 103 G HA2 0.269 4.221 3.960 -0.014 0.000 0.209 103 G HA3 0.269 4.221 3.960 -0.014 0.000 0.209 103 G C 1.061 176.030 174.900 0.115 0.000 1.145 103 G CA 1.357 46.573 45.100 0.194 0.000 0.791 103 G HN 0.590 nan 8.290 nan 0.000 0.530 104 Y N -0.334 120.092 120.300 0.210 0.000 2.485 104 Y HA 0.337 4.878 4.550 -0.014 0.000 0.260 104 Y C 1.599 177.582 175.900 0.139 0.000 1.173 104 Y CA -0.672 57.512 58.100 0.140 0.000 1.252 104 Y CB 0.184 38.693 38.460 0.081 0.000 1.123 104 Y HN 0.006 nan 8.280 nan 0.000 0.524 105 L N -0.402 120.959 121.223 0.229 0.000 4.436 105 L HA -0.385 3.947 4.340 -0.014 0.000 0.436 105 L C 1.441 178.361 176.870 0.084 0.000 1.128 105 L CA 1.013 55.938 54.840 0.142 0.000 0.973 105 L CB -2.057 40.094 42.059 0.152 0.000 1.899 105 L HN 0.535 nan 8.230 nan 0.000 1.002 106 G N -1.033 107.828 108.800 0.103 0.000 2.160 106 G HA2 -0.249 3.703 3.960 -0.014 0.000 0.251 106 G HA3 -0.249 3.703 3.960 -0.014 0.000 0.251 106 G C 0.512 175.395 174.900 -0.029 0.000 1.008 106 G CA 0.735 45.855 45.100 0.033 0.000 0.724 106 G HN 0.955 nan 8.290 nan 0.000 0.514 107 V N -5.257 114.618 119.914 -0.064 0.000 3.480 107 V HA 0.720 4.831 4.120 -0.014 0.000 0.263 107 V C 0.608 176.359 176.094 -0.571 0.000 1.442 107 V CA 0.160 62.262 62.300 -0.330 0.000 1.053 107 V CB -0.135 31.411 31.823 -0.461 0.000 0.846 107 V HN 0.297 nan 8.190 nan 0.000 0.440 108 F N 0.583 120.558 119.950 0.042 0.000 2.593 108 F HA 0.718 5.237 4.527 -0.014 0.000 0.320 108 F C 0.810 176.582 175.800 -0.046 0.000 1.060 108 F CA -0.885 57.124 58.000 0.015 0.000 0.940 108 F CB 1.715 40.738 39.000 0.039 0.000 1.268 108 F HN -0.248 nan 8.300 nan 0.000 0.475 109 D N -0.572 119.883 120.400 0.093 0.000 2.423 109 D HA 0.087 4.719 4.640 -0.014 0.000 0.212 109 D C 0.392 176.543 176.300 -0.249 0.000 1.060 109 D CA 0.784 54.675 54.000 -0.181 0.000 0.872 109 D CB 0.825 41.554 40.800 -0.117 0.000 1.012 109 D HN 0.402 nan 8.370 nan 0.000 0.503 110 S N 0.054 115.748 115.700 -0.011 0.000 2.688 110 S HA 0.264 4.726 4.470 -0.014 0.000 0.275 110 S C -0.906 173.667 174.600 -0.045 0.000 1.175 110 S CA -0.656 57.563 58.200 0.033 0.000 0.818 110 S CB 1.814 65.003 63.200 -0.017 0.000 1.157 110 S HN -0.092 nan 8.310 nan 0.000 0.482 111 D N 0.432 120.761 120.400 -0.118 0.000 2.388 111 D HA 0.245 4.877 4.640 -0.014 0.000 0.221 111 D C -0.050 176.191 176.300 -0.097 0.000 1.133 111 D CA -0.073 53.774 54.000 -0.255 0.000 0.831 111 D CB 0.040 40.684 40.800 -0.260 0.000 0.962 111 D HN 0.286 nan 8.370 nan 0.000 0.502 112 V N 1.233 121.117 119.914 -0.050 0.000 2.513 112 V HA 0.203 4.315 4.120 -0.014 0.000 0.299 112 V C -0.543 175.560 176.094 0.015 0.000 1.035 112 V CA -1.321 60.985 62.300 0.009 0.000 0.889 112 V CB 1.471 33.309 31.823 0.026 0.000 0.988 112 V HN 0.098 nan 8.190 nan 0.000 0.440 113 Y N 4.368 124.640 120.300 -0.047 0.000 2.717 113 Y HA 0.162 4.704 4.550 -0.014 0.000 0.330 113 Y C 0.486 176.380 175.900 -0.010 0.000 1.217 113 Y CA 0.682 58.761 58.100 -0.036 0.000 1.506 113 Y CB 0.281 38.727 38.460 -0.024 0.000 1.268 113 Y HN 0.750 nan 8.280 nan 0.000 0.561 114 N N 5.161 123.487 118.700 -0.623 0.000 2.675 114 N HA 0.041 4.772 4.740 -0.014 0.000 0.254 114 N C 0.210 175.395 175.510 -0.542 0.000 1.224 114 N CA -0.338 52.460 53.050 -0.421 0.000 0.777 114 N CB -0.036 38.342 38.487 -0.183 0.000 1.256 114 N HN 0.841 nan 8.380 nan 0.000 0.531 115 N N 0.968 119.268 118.700 -0.666 0.000 2.182 115 N HA -0.249 4.483 4.740 -0.014 0.000 0.192 115 N C 1.332 176.754 175.510 -0.146 0.000 1.007 115 N CA 2.360 55.201 53.050 -0.349 0.000 0.873 115 N CB 0.163 38.627 38.487 -0.039 0.000 0.998 115 N HN 0.500 nan 8.380 nan 0.000 0.436 116 S N -1.432 114.198 115.700 -0.117 0.000 2.547 116 S HA 0.083 4.544 4.470 -0.014 0.000 0.235 116 S C 1.830 176.393 174.600 -0.061 0.000 0.980 116 S CA 0.559 58.721 58.200 -0.063 0.000 0.941 116 S CB -0.353 62.817 63.200 -0.050 0.000 0.763 116 S HN 0.452 nan 8.310 nan 0.000 0.532 117 A N 0.904 123.680 122.820 -0.074 0.000 2.014 117 A HA 0.077 4.389 4.320 -0.014 0.000 0.218 117 A C 1.143 178.705 177.584 -0.036 0.000 1.163 117 A CA 0.647 52.660 52.037 -0.039 0.000 0.652 117 A CB -0.494 18.523 19.000 0.028 0.000 0.808 117 A HN 0.534 nan 8.150 nan 0.000 0.449 118 Q N 0.121 119.908 119.800 -0.021 0.000 2.431 118 Q HA -0.151 4.180 4.340 -0.014 0.000 0.344 118 Q C -0.854 175.143 176.000 -0.005 0.000 1.384 118 Q CA 1.409 57.212 55.803 0.001 0.000 0.984 118 Q CB -2.469 26.263 28.738 -0.010 0.000 1.204 118 Q HN 0.559 nan 8.270 nan 0.000 0.392 119 T N -0.533 114.047 114.554 0.044 0.000 2.952 119 T HA 0.616 4.957 4.350 -0.014 0.000 0.305 119 T C -0.426 174.388 174.700 0.189 0.000 1.064 119 T CA -0.510 61.600 62.100 0.016 0.000 1.008 119 T CB 2.479 71.223 68.868 -0.207 0.000 1.078 119 T HN 0.057 nan 8.240 nan 0.000 0.459 120 V N 2.055 122.061 119.914 0.154 0.000 2.588 120 V HA 0.930 5.042 4.120 -0.014 0.000 0.304 120 V C -0.438 175.798 176.094 0.237 0.000 1.042 120 V CA -0.643 61.807 62.300 0.250 0.000 0.877 120 V CB 1.633 33.584 31.823 0.214 0.000 0.996 120 V HN 1.150 nan 8.190 nan 0.000 0.425 121 A N 3.913 126.927 122.820 0.324 0.000 2.515 121 A HA 0.889 5.201 4.320 -0.014 0.000 0.298 121 A C -1.407 176.348 177.584 0.284 0.000 1.059 121 A CA -0.576 51.631 52.037 0.284 0.000 0.698 121 A CB 2.173 21.334 19.000 0.267 0.000 1.289 121 A HN 0.622 nan 8.150 nan 0.000 0.404 122 V N 2.525 122.625 119.914 0.311 0.000 2.347 122 V HA 0.419 4.530 4.120 -0.014 0.000 0.280 122 V C -0.055 176.045 176.094 0.010 0.000 1.021 122 V CA -0.248 62.149 62.300 0.161 0.000 0.847 122 V CB 1.062 33.046 31.823 0.269 0.000 0.990 122 V HN 1.012 nan 8.190 nan 0.000 0.444 123 E N 4.273 124.361 120.200 -0.187 0.000 2.212 123 E HA 0.670 5.012 4.350 -0.014 0.000 0.270 123 E C -1.506 174.718 176.600 -0.626 0.000 0.956 123 E CA -0.747 55.541 56.400 -0.186 0.000 0.825 123 E CB 1.792 31.508 29.700 0.027 0.000 1.167 123 E HN 0.415 nan 8.360 nan 0.000 0.400 124 F N 1.161 121.137 119.950 0.043 0.000 2.550 124 F HA 0.205 4.723 4.527 -0.015 0.000 0.348 124 F C -0.298 175.604 175.800 0.170 0.000 1.219 124 F CA -0.995 56.973 58.000 -0.053 0.000 1.203 124 F CB 0.998 39.863 39.000 -0.224 0.000 1.436 124 F HN 0.438 nan 8.300 nan 0.000 0.541 125 D N 1.694 122.143 120.400 0.081 0.000 2.358 125 D HA 0.039 4.671 4.640 -0.014 0.000 0.258 125 D C 1.152 177.493 176.300 0.069 0.000 1.223 125 D CA 0.374 54.372 54.000 -0.003 0.000 0.886 125 D CB 1.205 41.772 40.800 -0.388 0.000 1.120 125 D HN 0.528 nan 8.370 nan 0.000 0.482 126 T N 1.375 116.016 114.554 0.145 0.000 3.145 126 T HA 0.271 4.613 4.350 -0.014 0.000 0.255 126 T C 0.499 175.253 174.700 0.091 0.000 1.039 126 T CA -0.543 61.581 62.100 0.040 0.000 0.928 126 T CB -0.031 68.859 68.868 0.037 0.000 1.029 126 T HN 0.239 nan 8.240 nan 0.000 0.554 127 L N 0.611 121.903 121.223 0.114 0.000 2.516 127 L HA 0.613 4.945 4.340 -0.014 0.000 0.267 127 L C -0.644 176.277 176.870 0.084 0.000 0.957 127 L CA -0.530 54.380 54.840 0.115 0.000 0.860 127 L CB 2.293 44.428 42.059 0.127 0.000 1.265 127 L HN 0.026 nan 8.230 nan 0.000 0.403 128 S N 3.523 119.258 115.700 0.058 0.000 2.455 128 S HA 0.366 4.827 4.470 -0.014 0.000 0.278 128 S C -0.230 174.274 174.600 -0.160 0.000 1.216 128 S CA -0.298 57.905 58.200 0.006 0.000 1.055 128 S CB -0.351 62.853 63.200 0.007 0.000 0.939 128 S HN 0.732 nan 8.310 nan 0.000 0.494 129 N N 3.354 121.847 118.700 -0.346 0.000 2.437 129 N HA 0.140 4.872 4.740 -0.014 0.000 0.243 129 N C 1.235 176.305 175.510 -0.733 0.000 1.041 129 N CA -0.335 52.312 53.050 -0.672 0.000 0.940 129 N CB 1.266 39.012 38.487 -1.235 0.000 1.133 129 N HN 0.622 nan 8.380 nan 0.000 0.506 130 S N 1.012 116.446 115.700 -0.443 0.000 2.421 130 S HA -0.272 4.190 4.470 -0.014 0.000 0.239 130 S C 2.071 176.482 174.600 -0.315 0.000 1.054 130 S CA 1.364 59.381 58.200 -0.305 0.000 1.035 130 S CB -0.756 62.325 63.200 -0.198 0.000 0.840 130 S HN 0.695 nan 8.310 nan 0.000 0.475 131 G N 0.582 109.112 108.800 -0.451 0.000 2.432 131 G HA2 -0.015 3.937 3.960 -0.014 0.000 0.219 131 G HA3 -0.015 3.937 3.960 -0.014 0.000 0.219 131 G C 1.027 175.934 174.900 0.012 0.000 1.135 131 G CA 0.869 45.856 45.100 -0.188 0.000 0.767 131 G HN 0.937 nan 8.290 nan 0.000 0.550 132 W N -1.574 119.701 121.300 -0.041 0.000 1.686 132 W HA 0.467 5.118 4.660 -0.014 0.000 0.209 132 W C -0.823 175.661 176.519 -0.059 0.000 0.828 132 W CA -0.774 56.543 57.345 -0.047 0.000 0.960 132 W CB 0.358 29.785 29.460 -0.055 0.000 0.883 132 W HN -0.252 nan 8.180 nan 0.000 0.533 133 D N 2.880 123.097 120.400 -0.305 0.000 2.283 133 D HA 0.333 4.965 4.640 -0.014 0.000 0.248 133 D C -1.989 174.202 176.300 -0.182 0.000 1.072 133 D CA -1.435 52.469 54.000 -0.160 0.000 0.929 133 D CB 1.210 41.915 40.800 -0.159 0.000 1.182 133 D HN -0.207 nan 8.370 nan 0.000 0.433 134 P HA 0.191 nan 4.420 nan 0.000 0.276 134 P C 0.344 177.568 177.300 -0.126 0.000 1.261 134 P CA -0.385 62.587 63.100 -0.212 0.000 0.800 134 P CB 0.567 32.084 31.700 -0.306 0.000 1.066 135 S N -1.122 114.538 115.700 -0.067 0.000 2.469 135 S HA -0.066 4.395 4.470 -0.014 0.000 0.238 135 S C 0.967 175.574 174.600 0.012 0.000 0.998 135 S CA 1.279 59.463 58.200 -0.028 0.000 0.957 135 S CB -0.790 62.399 63.200 -0.018 0.000 0.764 135 S HN 0.417 nan 8.310 nan 0.000 0.514 136 M N 0.101 119.725 119.600 0.040 0.000 2.823 136 M HA 0.469 4.941 4.480 -0.014 0.000 0.282 136 M C -0.225 176.210 176.300 0.225 0.000 1.177 136 M CA -0.681 54.675 55.300 0.092 0.000 0.871 136 M CB 0.481 33.130 32.600 0.082 0.000 1.595 136 M HN -0.374 nan 8.290 nan 0.000 0.524 137 K N 1.345 121.826 120.400 0.135 0.000 2.234 137 K HA 0.345 4.657 4.320 -0.014 0.000 0.282 137 K C -1.019 175.737 176.600 0.260 0.000 1.039 137 K CA -0.344 55.996 56.287 0.088 0.000 0.928 137 K CB 0.370 32.728 32.500 -0.238 0.000 1.039 137 K HN 0.771 nan 8.250 nan 0.000 0.470 138 H N 1.251 120.474 119.070 0.256 0.000 2.959 138 H HA 0.516 5.064 4.556 -0.014 0.000 0.296 138 H C -0.783 174.696 175.328 0.252 0.000 1.421 138 H CA -1.029 55.172 56.048 0.256 0.000 1.206 138 H CB 0.874 30.715 29.762 0.130 0.000 1.891 138 H HN 0.316 nan 8.280 nan 0.000 0.573 139 I N 0.089 120.726 120.570 0.112 0.000 2.509 139 I HA 0.605 4.767 4.170 -0.014 0.000 0.293 139 I C 0.085 176.183 176.117 -0.032 0.000 1.020 139 I CA -0.547 60.641 61.300 -0.186 0.000 1.088 139 I CB 2.238 40.096 38.000 -0.237 0.000 1.267 139 I HN 0.849 nan 8.210 nan 0.000 0.430 140 G N 5.315 114.044 108.800 -0.118 0.000 2.704 140 G HA2 0.687 4.639 3.960 -0.014 0.000 0.293 140 G HA3 0.687 4.639 3.960 -0.014 0.000 0.293 140 G C -1.482 173.412 174.900 -0.011 0.000 1.421 140 G CA -0.512 44.603 45.100 0.025 0.000 0.870 140 G HN 0.421 nan 8.290 nan 0.000 0.492 141 I N 1.886 122.482 120.570 0.042 0.000 2.306 141 I HA 0.232 4.394 4.170 -0.014 0.000 0.288 141 I C -0.905 175.262 176.117 0.083 0.000 1.036 141 I CA -0.613 60.734 61.300 0.079 0.000 1.221 141 I CB 1.371 39.424 38.000 0.089 0.000 1.385 141 I HN 0.189 nan 8.210 nan 0.000 0.472 142 D N 6.916 127.381 120.400 0.108 0.000 2.280 142 D HA 0.293 4.925 4.640 -0.014 0.000 0.236 142 D C -0.390 175.980 176.300 0.118 0.000 1.082 142 D CA -0.189 53.835 54.000 0.041 0.000 0.834 142 D CB 2.393 43.188 40.800 -0.007 0.000 1.100 142 D HN 0.045 nan 8.370 nan 0.000 0.486 143 V N 3.936 123.889 119.914 0.066 0.000 2.284 143 V HA 0.171 4.283 4.120 -0.014 0.000 0.274 143 V C 0.288 176.486 176.094 0.172 0.000 1.023 143 V CA -0.815 61.589 62.300 0.174 0.000 0.808 143 V CB 0.216 32.154 31.823 0.192 0.000 1.035 143 V HN 0.541 nan 8.190 nan 0.000 0.445 144 N N 2.039 120.857 118.700 0.196 0.000 2.747 144 N HA -0.176 4.556 4.740 -0.014 0.000 0.249 144 N C -0.056 175.347 175.510 -0.177 0.000 1.107 144 N CA 1.529 54.642 53.050 0.106 0.000 0.707 144 N CB -0.659 37.716 38.487 -0.187 0.000 1.054 144 N HN 0.928 nan 8.380 nan 0.000 0.555 145 S N -1.228 114.043 115.700 -0.716 0.000 2.597 145 S HA 0.415 4.877 4.470 -0.014 0.000 0.274 145 S C 0.110 173.947 174.600 -1.272 0.000 1.132 145 S CA -0.693 57.047 58.200 -0.767 0.000 0.835 145 S CB 0.557 63.582 63.200 -0.292 0.000 1.092 145 S HN -0.025 nan 8.310 nan 0.000 0.457 146 I N 2.214 122.252 120.570 -0.886 0.000 3.428 146 I HA 0.356 4.518 4.170 -0.014 0.000 0.286 146 I C 0.824 176.598 176.117 -0.571 0.000 1.287 146 I CA 0.702 61.556 61.300 -0.744 0.000 1.396 146 I CB -0.321 37.201 38.000 -0.797 0.000 1.062 146 I HN 0.553 nan 8.210 nan 0.000 0.471 147 K N 1.484 121.622 120.400 -0.438 0.000 2.250 147 K HA 0.236 4.548 4.320 -0.014 0.000 0.280 147 K C -0.055 176.495 176.600 -0.083 0.000 1.098 147 K CA -0.176 56.020 56.287 -0.150 0.000 0.916 147 K CB 0.448 32.908 32.500 -0.065 0.000 1.209 147 K HN 0.129 nan 8.250 nan 0.000 0.461 148 S N 3.508 119.205 115.700 -0.005 0.000 2.559 148 S HA -0.048 4.414 4.470 -0.014 0.000 0.282 148 S C 1.481 176.090 174.600 0.015 0.000 1.336 148 S CA -0.262 57.947 58.200 0.016 0.000 1.037 148 S CB 0.347 63.593 63.200 0.077 0.000 0.853 148 S HN 0.724 nan 8.310 nan 0.000 0.523 149 I N -1.708 118.874 120.570 0.020 0.000 3.883 149 I HA 0.603 4.765 4.170 -0.014 0.000 0.326 149 I C 0.427 176.557 176.117 0.021 0.000 1.283 149 I CA -0.202 61.108 61.300 0.016 0.000 1.161 149 I CB -0.136 37.876 38.000 0.018 0.000 1.012 149 I HN 0.513 nan 8.210 nan 0.000 0.421 150 A N 0.856 123.695 122.820 0.032 0.000 2.583 150 A HA 0.680 4.992 4.320 -0.014 0.000 0.298 150 A C -0.293 177.320 177.584 0.048 0.000 1.055 150 A CA 0.017 52.074 52.037 0.033 0.000 0.714 150 A CB 0.703 19.723 19.000 0.034 0.000 1.277 150 A HN 0.322 nan 8.150 nan 0.000 0.406 151 T N -1.856 112.727 114.554 0.048 0.000 2.841 151 T HA 0.834 5.176 4.350 -0.014 0.000 0.296 151 T C -1.272 173.481 174.700 0.088 0.000 1.166 151 T CA -0.725 61.425 62.100 0.082 0.000 1.007 151 T CB 1.466 70.368 68.868 0.057 0.000 1.253 151 T HN 1.964 nan 8.240 nan 0.000 0.511 152 V N 0.697 120.692 119.914 0.135 0.000 2.851 152 V HA 0.586 4.698 4.120 -0.014 0.000 0.307 152 V C -0.227 175.992 176.094 0.209 0.000 1.129 152 V CA -0.596 61.794 62.300 0.151 0.000 0.932 152 V CB 2.483 34.396 31.823 0.150 0.000 1.024 152 V HN 1.236 nan 8.190 nan 0.000 0.426 153 S N 4.551 120.373 115.700 0.203 0.000 2.573 153 S HA 0.339 4.801 4.470 -0.014 0.000 0.277 153 S C -1.044 173.691 174.600 0.224 0.000 1.346 153 S CA 0.146 58.475 58.200 0.215 0.000 1.034 153 S CB 0.525 63.830 63.200 0.174 0.000 0.879 153 S HN 0.856 nan 8.310 nan 0.000 0.528 154 W N 2.406 123.633 121.300 -0.122 0.000 3.211 154 W HA 0.349 5.002 4.660 -0.011 0.000 0.335 154 W C -1.890 174.469 176.519 -0.267 0.000 1.113 154 W CA -0.908 56.146 57.345 -0.485 0.000 1.235 154 W CB 0.940 30.139 29.460 -0.435 0.000 1.365 154 W HN 0.491 nan 8.180 nan 0.000 0.476 155 D N 6.088 126.323 120.400 -0.276 0.000 2.494 155 D HA 0.087 4.718 4.640 -0.014 0.000 0.217 155 D C -0.397 175.601 176.300 -0.503 0.000 1.153 155 D CA -0.325 53.519 54.000 -0.261 0.000 0.954 155 D CB 0.513 41.359 40.800 0.077 0.000 1.034 155 D HN 0.459 nan 8.370 nan 0.000 0.518 156 L N 3.343 123.941 121.223 -1.042 0.000 2.597 156 L HA 0.173 4.505 4.340 -0.014 0.000 0.271 156 L C -0.168 176.381 176.870 -0.536 0.000 1.157 156 L CA -0.464 53.798 54.840 -0.965 0.000 0.928 156 L CB 0.001 41.202 42.059 -1.431 0.000 1.216 156 L HN 0.287 nan 8.230 nan 0.000 0.481 157 A N 4.793 127.290 122.820 -0.538 0.000 2.437 157 A HA 0.203 4.514 4.320 -0.014 0.000 0.303 157 A C 0.408 177.897 177.584 -0.159 0.000 1.324 157 A CA -0.442 51.349 52.037 -0.410 0.000 0.983 157 A CB -0.804 17.805 19.000 -0.652 0.000 1.142 157 A HN 0.849 nan 8.150 nan 0.000 0.541 158 N N 2.243 120.922 118.700 -0.034 0.000 2.365 158 N HA 0.237 4.969 4.740 -0.014 0.000 0.265 158 N C 1.428 176.985 175.510 0.079 0.000 1.288 158 N CA 1.932 55.064 53.050 0.136 0.000 0.869 158 N CB 0.177 38.815 38.487 0.251 0.000 1.071 158 N HN 1.154 nan 8.380 nan 0.000 0.480 159 G N 0.436 109.293 108.800 0.096 0.000 2.234 159 G HA2 -0.298 3.654 3.960 -0.014 0.000 0.260 159 G HA3 -0.298 3.654 3.960 -0.014 0.000 0.260 159 G C 0.263 175.202 174.900 0.065 0.000 0.987 159 G CA 0.750 45.889 45.100 0.064 0.000 0.625 159 G HN 0.975 nan 8.290 nan 0.000 0.532 160 E N 0.555 120.799 120.200 0.073 0.000 2.349 160 E HA 0.613 4.955 4.350 -0.014 0.000 0.265 160 E C 0.223 176.929 176.600 0.177 0.000 1.064 160 E CA -0.122 56.339 56.400 0.102 0.000 0.886 160 E CB 0.259 30.001 29.700 0.070 0.000 1.036 160 E HN 0.656 nan 8.360 nan 0.000 0.413 161 N N -0.568 118.226 118.700 0.156 0.000 2.508 161 N HA 0.460 5.192 4.740 -0.014 0.000 0.264 161 N C -0.581 175.010 175.510 0.136 0.000 1.216 161 N CA 0.214 53.339 53.050 0.124 0.000 0.943 161 N CB 1.081 39.614 38.487 0.076 0.000 1.113 161 N HN 0.751 nan 8.380 nan 0.000 0.447 162 A N 1.809 124.626 122.820 -0.006 0.000 2.343 162 A HA 0.289 4.600 4.320 -0.014 0.000 0.308 162 A C -0.832 176.616 177.584 -0.227 0.000 1.092 162 A CA -0.721 51.191 52.037 -0.208 0.000 0.751 162 A CB 0.846 19.685 19.000 -0.268 0.000 1.203 162 A HN 0.645 nan 8.150 nan 0.000 0.452 163 E N 2.469 122.528 120.200 -0.235 0.000 2.092 163 E HA 0.465 4.807 4.350 -0.014 0.000 0.271 163 E C -1.183 175.223 176.600 -0.324 0.000 0.919 163 E CA -0.216 56.049 56.400 -0.226 0.000 0.760 163 E CB 1.572 31.203 29.700 -0.115 0.000 1.106 163 E HN 0.585 nan 8.360 nan 0.000 0.408 164 I N 3.170 123.420 120.570 -0.534 0.000 2.460 164 I HA 0.337 4.499 4.170 -0.014 0.000 0.298 164 I C -0.742 175.115 176.117 -0.432 0.000 0.989 164 I CA -0.906 60.032 61.300 -0.603 0.000 1.173 164 I CB 1.339 38.659 38.000 -1.135 0.000 1.338 164 I HN 0.369 nan 8.210 nan 0.000 0.456 165 L N 7.670 128.775 121.223 -0.197 0.000 2.441 165 L HA 0.666 4.998 4.340 -0.014 0.000 0.270 165 L C -1.503 175.356 176.870 -0.018 0.000 0.973 165 L CA 0.032 54.830 54.840 -0.069 0.000 0.842 165 L CB 1.191 43.232 42.059 -0.030 0.000 1.239 165 L HN 0.447 nan 8.230 nan 0.000 0.406 166 I N 3.888 124.471 120.570 0.021 0.000 2.509 166 I HA 0.738 4.899 4.170 -0.014 0.000 0.293 166 I C -0.257 175.818 176.117 -0.069 0.000 1.020 166 I CA -0.338 60.986 61.300 0.040 0.000 1.088 166 I CB 2.399 40.497 38.000 0.162 0.000 1.267 166 I HN 0.738 nan 8.210 nan 0.000 0.430 167 T N 1.646 116.086 114.554 -0.190 0.000 2.900 167 T HA 0.551 4.892 4.350 -0.014 0.000 0.303 167 T C -1.424 172.948 174.700 -0.547 0.000 1.142 167 T CA -0.801 61.063 62.100 -0.394 0.000 1.007 167 T CB 1.810 70.496 68.868 -0.304 0.000 1.156 167 T HN 0.453 nan 8.240 nan 0.000 0.490 168 Y N 2.513 122.215 120.300 -0.998 0.000 2.329 168 Y HA 0.575 5.115 4.550 -0.017 0.000 0.328 168 Y C -0.856 174.696 175.900 -0.579 0.000 0.992 168 Y CA -0.967 56.605 58.100 -0.879 0.000 1.151 168 Y CB 1.517 39.140 38.460 -1.394 0.000 1.150 168 Y HN 0.843 nan 8.280 nan 0.000 0.450 169 N N 4.522 122.717 118.700 -0.842 0.000 2.457 169 N HA 0.311 5.043 4.740 -0.014 0.000 0.250 169 N C 0.404 175.547 175.510 -0.612 0.000 0.982 169 N CA 0.487 53.213 53.050 -0.540 0.000 0.941 169 N CB 1.781 40.041 38.487 -0.378 0.000 1.120 169 N HN 0.891 nan 8.380 nan 0.000 0.505 170 A N 3.833 126.485 122.820 -0.280 0.000 1.972 170 A HA -0.045 4.267 4.320 -0.014 0.000 0.219 170 A C 2.026 179.551 177.584 -0.098 0.000 1.169 170 A CA 1.721 53.716 52.037 -0.071 0.000 0.635 170 A CB -0.625 18.444 19.000 0.115 0.000 0.810 170 A HN 0.736 nan 8.150 nan 0.000 0.446 171 A N -0.376 122.373 122.820 -0.119 0.000 1.933 171 A HA -0.091 4.221 4.320 -0.014 0.000 0.218 171 A C 2.210 179.730 177.584 -0.107 0.000 1.175 171 A CA 2.375 54.358 52.037 -0.090 0.000 0.628 171 A CB -0.892 18.056 19.000 -0.087 0.000 0.814 171 A HN 0.830 nan 8.150 nan 0.000 0.444 172 T N -5.937 108.517 114.554 -0.166 0.000 3.044 172 T HA 0.340 4.682 4.350 -0.014 0.000 0.260 172 T C 0.608 175.199 174.700 -0.182 0.000 1.019 172 T CA 0.817 62.827 62.100 -0.151 0.000 0.921 172 T CB 0.175 68.953 68.868 -0.151 0.000 1.053 172 T HN 0.453 nan 8.240 nan 0.000 0.533 173 S N 0.122 115.667 115.700 -0.260 0.000 3.521 173 S HA -0.132 4.330 4.470 -0.014 0.000 0.328 173 S C -0.151 174.262 174.600 -0.311 0.000 1.165 173 S CA 0.218 58.271 58.200 -0.246 0.000 0.941 173 S CB -1.563 61.619 63.200 -0.029 0.000 0.951 173 S HN 0.658 nan 8.310 nan 0.000 0.539 174 L N 1.193 122.140 121.223 -0.461 0.000 2.295 174 L HA 0.704 5.036 4.340 -0.014 0.000 0.285 174 L C -0.236 176.422 176.870 -0.353 0.000 1.035 174 L CA -0.104 54.555 54.840 -0.303 0.000 0.806 174 L CB 1.392 43.321 42.059 -0.217 0.000 1.214 174 L HN 0.366 nan 8.230 nan 0.000 0.426 175 L N 5.537 126.701 121.223 -0.098 0.000 2.287 175 L HA 0.680 5.012 4.340 -0.014 0.000 0.287 175 L C -1.232 175.623 176.870 -0.025 0.000 1.022 175 L CA -0.514 54.328 54.840 0.003 0.000 0.814 175 L CB 1.498 43.680 42.059 0.205 0.000 1.217 175 L HN 0.383 nan 8.230 nan 0.000 0.420 176 V N 4.099 123.975 119.914 -0.063 0.000 2.588 176 V HA 0.809 4.921 4.120 -0.014 0.000 0.304 176 V C -0.268 175.819 176.094 -0.011 0.000 1.042 176 V CA -0.530 61.746 62.300 -0.040 0.000 0.877 176 V CB 1.663 33.441 31.823 -0.074 0.000 0.996 176 V HN 0.835 nan 8.190 nan 0.000 0.425 177 A N 3.393 126.226 122.820 0.021 0.000 2.386 177 A HA 0.984 5.296 4.320 -0.014 0.000 0.311 177 A C -0.314 177.297 177.584 0.045 0.000 1.068 177 A CA -0.427 51.642 52.037 0.053 0.000 0.743 177 A CB 1.933 20.983 19.000 0.083 0.000 1.258 177 A HN 1.126 nan 8.150 nan 0.000 0.429 178 S N 0.909 116.633 115.700 0.040 0.000 2.564 178 S HA 0.831 5.293 4.470 -0.014 0.000 0.274 178 S C -1.042 173.562 174.600 0.007 0.000 1.124 178 S CA -0.656 57.565 58.200 0.034 0.000 0.869 178 S CB 1.462 64.665 63.200 0.006 0.000 1.105 178 S HN 1.298 nan 8.310 nan 0.000 0.472 179 L N 1.529 122.770 121.223 0.031 0.000 2.409 179 L HA 0.899 5.231 4.340 -0.014 0.000 0.262 179 L C -1.876 175.009 176.870 0.023 0.000 0.992 179 L CA -0.705 54.103 54.840 -0.053 0.000 0.817 179 L CB 1.998 43.967 42.059 -0.151 0.000 1.350 179 L HN 0.721 nan 8.230 nan 0.000 0.411 180 V N 2.402 122.268 119.914 -0.079 0.000 2.733 180 V HA 0.328 4.439 4.120 -0.014 0.000 0.306 180 V C -1.209 174.852 176.094 -0.055 0.000 1.084 180 V CA -0.518 61.770 62.300 -0.020 0.000 0.905 180 V CB 1.859 33.668 31.823 -0.023 0.000 1.010 180 V HN 0.715 nan 8.190 nan 0.000 0.424 181 H N 6.335 125.485 119.070 0.134 0.000 2.680 181 H HA 0.274 4.823 4.556 -0.012 0.000 0.260 181 H C -1.560 173.811 175.328 0.072 0.000 1.328 181 H CA -1.739 54.384 56.048 0.125 0.000 1.269 181 H CB 1.555 31.432 29.762 0.192 0.000 1.446 181 H HN 0.455 nan 8.280 nan 0.000 0.527 182 P HA -0.271 nan 4.420 nan 0.000 0.216 182 P C 1.496 178.847 177.300 0.086 0.000 1.157 182 P CA 1.620 64.771 63.100 0.085 0.000 0.880 182 P CB 0.292 32.027 31.700 0.059 0.000 0.791 183 S N 0.239 116.000 115.700 0.102 0.000 2.374 183 S HA -0.154 4.308 4.470 -0.014 0.000 0.227 183 S C 1.815 176.451 174.600 0.060 0.000 1.037 183 S CA 1.065 59.308 58.200 0.072 0.000 1.024 183 S CB -0.843 62.399 63.200 0.070 0.000 0.861 183 S HN 0.177 nan 8.310 nan 0.000 0.456 184 R N 0.497 121.047 120.500 0.084 0.000 2.362 184 R HA 0.327 4.659 4.340 -0.014 0.000 0.227 184 R C 0.245 176.582 176.300 0.061 0.000 0.905 184 R CA 0.003 56.140 56.100 0.062 0.000 1.067 184 R CB -0.180 30.153 30.300 0.055 0.000 1.078 184 R HN 0.393 nan 8.270 nan 0.000 0.516 185 R N 0.663 121.203 120.500 0.068 0.000 3.863 185 R HA -0.136 4.195 4.340 -0.014 0.000 0.313 185 R C -0.089 176.223 176.300 0.020 0.000 1.202 185 R CA 1.327 57.450 56.100 0.038 0.000 0.852 185 R CB -2.227 28.084 30.300 0.019 0.000 1.292 185 R HN 0.415 nan 8.270 nan 0.000 0.519 186 T N -1.883 112.704 114.554 0.054 0.000 2.928 186 T HA 0.630 4.972 4.350 -0.014 0.000 0.284 186 T C 0.201 174.848 174.700 -0.089 0.000 1.008 186 T CA -0.027 62.057 62.100 -0.026 0.000 1.057 186 T CB 2.146 71.057 68.868 0.071 0.000 1.018 186 T HN 0.282 nan 8.240 nan 0.000 0.493 187 S N 1.230 116.714 115.700 -0.360 0.000 2.543 187 S HA 0.638 5.100 4.470 -0.014 0.000 0.271 187 S C -1.832 172.445 174.600 -0.538 0.000 1.148 187 S CA -1.012 57.012 58.200 -0.293 0.000 0.914 187 S CB 0.806 63.935 63.200 -0.119 0.000 1.096 187 S HN 0.743 nan 8.310 nan 0.000 0.471 188 Y N 1.572 121.900 120.300 0.047 0.000 2.499 188 Y HA 0.821 5.362 4.550 -0.015 0.000 0.347 188 Y C -0.111 175.799 175.900 0.016 0.000 0.987 188 Y CA -1.162 56.968 58.100 0.050 0.000 1.044 188 Y CB 1.693 40.201 38.460 0.081 0.000 1.245 188 Y HN 0.928 nan 8.280 nan 0.000 0.461 189 I N 2.996 123.658 120.570 0.155 0.000 2.894 189 I HA 0.710 4.872 4.170 -0.014 0.000 0.302 189 I C -2.129 174.034 176.117 0.078 0.000 1.188 189 I CA -1.097 60.254 61.300 0.085 0.000 1.014 189 I CB 2.474 40.496 38.000 0.036 0.000 1.242 189 I HN 0.683 nan 8.210 nan 0.000 0.430 190 L N 6.211 127.464 121.223 0.051 0.000 2.513 190 L HA 0.772 5.104 4.340 -0.014 0.000 0.261 190 L C -1.688 175.196 176.870 0.023 0.000 0.945 190 L CA 0.166 55.030 54.840 0.042 0.000 0.848 190 L CB 2.236 44.322 42.059 0.045 0.000 1.334 190 L HN 0.648 nan 8.230 nan 0.000 0.407 191 S N 2.169 117.878 115.700 0.016 0.000 2.548 191 S HA 0.920 5.382 4.470 -0.014 0.000 0.276 191 S C -1.001 173.603 174.600 0.007 0.000 1.129 191 S CA -0.567 57.634 58.200 0.002 0.000 0.931 191 S CB 2.009 65.198 63.200 -0.018 0.000 1.068 191 S HN 0.909 nan 8.310 nan 0.000 0.480 192 E N 0.861 121.068 120.200 0.011 0.000 2.392 192 E HA 0.488 4.830 4.350 -0.014 0.000 0.279 192 E C -1.215 175.398 176.600 0.023 0.000 0.964 192 E CA -0.613 55.798 56.400 0.019 0.000 0.777 192 E CB 1.800 31.522 29.700 0.037 0.000 1.249 192 E HN 0.765 nan 8.360 nan 0.000 0.449 193 R N 1.596 122.107 120.500 0.018 0.000 2.441 193 R HA 0.647 4.979 4.340 -0.014 0.000 0.284 193 R C -1.190 175.159 176.300 0.082 0.000 1.070 193 R CA -0.357 55.758 56.100 0.026 0.000 1.047 193 R CB 0.757 31.059 30.300 0.004 0.000 1.016 193 R HN 0.298 nan 8.270 nan 0.000 0.477 194 V N 3.563 123.569 119.914 0.153 0.000 2.668 194 V HA 0.120 4.232 4.120 -0.014 0.000 0.304 194 V C -1.039 175.186 176.094 0.218 0.000 1.071 194 V CA -0.851 61.567 62.300 0.196 0.000 0.894 194 V CB 1.810 33.793 31.823 0.266 0.000 1.008 194 V HN 0.812 nan 8.190 nan 0.000 0.425 195 D N 3.511 123.988 120.400 0.129 0.000 2.619 195 D HA 0.211 4.843 4.640 -0.014 0.000 0.224 195 D C 1.111 177.448 176.300 0.062 0.000 1.133 195 D CA -0.089 53.967 54.000 0.092 0.000 1.017 195 D CB 0.410 41.234 40.800 0.041 0.000 1.077 195 D HN 0.503 nan 8.370 nan 0.000 0.503 196 I N 1.416 122.029 120.570 0.071 0.000 2.229 196 I HA -0.370 3.791 4.170 -0.014 0.000 0.250 196 I C 2.306 178.381 176.117 -0.070 0.000 1.096 196 I CA 2.037 63.329 61.300 -0.013 0.000 1.358 196 I CB -0.004 37.887 38.000 -0.183 0.000 1.047 196 I HN 0.482 nan 8.210 nan 0.000 0.422 197 T N -2.543 111.866 114.554 -0.241 0.000 2.962 197 T HA -0.187 4.155 4.350 -0.014 0.000 0.270 197 T C 1.733 176.270 174.700 -0.271 0.000 1.088 197 T CA 1.543 63.261 62.100 -0.637 0.000 1.127 197 T CB -0.572 67.838 68.868 -0.763 0.000 0.883 197 T HN 0.500 nan 8.240 nan 0.000 0.493 198 N N 0.287 118.933 118.700 -0.090 0.000 2.405 198 N HA -0.039 4.693 4.740 -0.014 0.000 0.175 198 N C 1.302 176.857 175.510 0.075 0.000 1.051 198 N CA 0.485 53.537 53.050 0.003 0.000 0.899 198 N CB 0.305 38.804 38.487 0.020 0.000 1.000 198 N HN 0.404 nan 8.380 nan 0.000 0.451 199 E N 0.156 120.411 120.200 0.091 0.000 2.307 199 E HA 0.188 4.529 4.350 -0.014 0.000 0.195 199 E C 0.396 177.065 176.600 0.114 0.000 0.975 199 E CA 0.228 56.707 56.400 0.131 0.000 0.878 199 E CB 0.810 30.604 29.700 0.158 0.000 0.845 199 E HN 0.330 nan 8.360 nan 0.000 0.488 200 L N 1.443 122.744 121.223 0.131 0.000 2.301 200 L HA 0.428 4.760 4.340 -0.014 0.000 0.264 200 L C -2.346 174.653 176.870 0.214 0.000 1.016 200 L CA -2.304 52.619 54.840 0.138 0.000 0.821 200 L CB 2.004 44.137 42.059 0.123 0.000 1.346 200 L HN -0.171 nan 8.230 nan 0.000 0.429 201 P HA 0.136 nan 4.420 nan 0.000 0.279 201 P C -0.020 177.186 177.300 -0.156 0.000 1.282 201 P CA -0.342 62.793 63.100 0.059 0.000 0.788 201 P CB 0.871 32.579 31.700 0.013 0.000 1.139 202 E N -1.133 118.819 120.200 -0.413 0.000 2.110 202 E HA -0.129 4.213 4.350 -0.014 0.000 0.193 202 E C -0.106 176.000 176.600 -0.823 0.000 0.988 202 E CA 1.281 57.084 56.400 -0.995 0.000 0.804 202 E CB -0.087 29.175 29.700 -0.731 0.000 0.745 202 E HN 0.438 nan 8.360 nan 0.000 0.458 203 Y N -0.656 119.501 120.300 -0.239 0.000 2.393 203 Y HA 0.357 4.898 4.550 -0.015 0.000 0.341 203 Y C 0.019 175.835 175.900 -0.139 0.000 0.988 203 Y CA -1.054 56.949 58.100 -0.161 0.000 1.078 203 Y CB 1.824 40.207 38.460 -0.130 0.000 1.203 203 Y HN -0.250 nan 8.280 nan 0.000 0.453 204 V N -1.533 118.383 119.914 0.003 0.000 3.181 204 V HA 0.763 4.875 4.120 -0.014 0.000 0.308 204 V C -0.786 175.253 176.094 -0.092 0.000 1.214 204 V CA -0.921 61.335 62.300 -0.073 0.000 1.053 204 V CB 2.054 33.813 31.823 -0.107 0.000 1.069 204 V HN 0.607 nan 8.190 nan 0.000 0.441 205 S N 1.082 116.680 115.700 -0.169 0.000 2.449 205 S HA 0.761 5.222 4.470 -0.014 0.000 0.310 205 S C -0.368 174.194 174.600 -0.064 0.000 1.096 205 S CA -0.345 57.758 58.200 -0.161 0.000 1.095 205 S CB 1.326 64.282 63.200 -0.406 0.000 1.007 205 S HN 1.600 nan 8.310 nan 0.000 0.474 206 V N 1.229 121.164 119.914 0.036 0.000 2.483 206 V HA 1.090 5.202 4.120 -0.014 0.000 0.295 206 V C 0.361 176.557 176.094 0.171 0.000 1.035 206 V CA -0.047 62.230 62.300 -0.038 0.000 0.896 206 V CB 0.792 32.465 31.823 -0.249 0.000 0.986 206 V HN 1.010 nan 8.190 nan 0.000 0.447 207 G N 2.888 111.446 108.800 -0.403 0.000 2.364 207 G HA2 0.529 4.481 3.960 -0.014 0.000 0.286 207 G HA3 0.529 4.481 3.960 -0.014 0.000 0.286 207 G C -1.738 172.264 174.900 -1.497 0.000 1.241 207 G CA -0.737 43.773 45.100 -0.982 0.000 0.887 207 G HN 0.733 nan 8.290 nan 0.000 0.484 208 F N 0.027 119.402 119.950 -0.958 0.000 2.541 208 F HA 0.864 5.382 4.527 -0.016 0.000 0.331 208 F C 0.609 176.035 175.800 -0.623 0.000 1.057 208 F CA -0.953 56.618 58.000 -0.714 0.000 0.975 208 F CB 2.497 41.095 39.000 -0.669 0.000 1.246 208 F HN 0.468 nan 8.300 nan 0.000 0.484 209 S N 0.563 116.164 115.700 -0.164 0.000 2.614 209 S HA 0.858 5.319 4.470 -0.014 0.000 0.275 209 S C -1.341 173.186 174.600 -0.120 0.000 1.161 209 S CA -0.308 57.801 58.200 -0.153 0.000 0.969 209 S CB 0.990 64.129 63.200 -0.102 0.000 1.059 209 S HN 1.031 nan 8.310 nan 0.000 0.482 210 A N 2.621 125.327 122.820 -0.189 0.000 2.566 210 A HA 0.982 5.294 4.320 -0.014 0.000 0.292 210 A C -0.426 176.995 177.584 -0.271 0.000 1.112 210 A CA -0.611 51.227 52.037 -0.332 0.000 0.707 210 A CB 1.702 20.285 19.000 -0.695 0.000 1.302 210 A HN 1.180 nan 8.150 nan 0.000 0.409 211 T N -1.564 112.832 114.554 -0.262 0.000 2.868 211 T HA 0.791 5.132 4.350 -0.014 0.000 0.306 211 T C -0.200 174.537 174.700 0.061 0.000 1.224 211 T CA -0.025 62.039 62.100 -0.060 0.000 1.012 211 T CB 1.270 70.162 68.868 0.040 0.000 1.221 211 T HN 1.503 nan 8.240 nan 0.000 0.499 212 T N -1.036 113.590 114.554 0.121 0.000 2.938 212 T HA 0.788 5.129 4.350 -0.014 0.000 0.285 212 T C 0.866 175.661 174.700 0.159 0.000 1.028 212 T CA -0.533 61.683 62.100 0.193 0.000 1.005 212 T CB 1.018 69.988 68.868 0.170 0.000 1.157 212 T HN 1.102 nan 8.240 nan 0.000 0.550 213 G N -0.312 108.598 108.800 0.183 0.000 2.614 213 G HA2 0.400 4.352 3.960 -0.014 0.000 0.239 213 G HA3 0.400 4.352 3.960 -0.014 0.000 0.239 213 G C 0.612 175.586 174.900 0.124 0.000 1.240 213 G CA -0.820 44.379 45.100 0.165 0.000 0.842 213 G HN 0.802 nan 8.290 nan 0.000 0.584 214 L N 0.406 121.678 121.223 0.082 0.000 2.558 214 L HA 0.135 4.466 4.340 -0.014 0.000 0.225 214 L C 1.063 177.980 176.870 0.078 0.000 1.128 214 L CA 0.237 55.119 54.840 0.070 0.000 0.868 214 L CB -0.289 41.801 42.059 0.051 0.000 1.006 214 L HN 0.269 nan 8.230 nan 0.000 0.454 215 S N -1.157 114.616 115.700 0.122 0.000 2.704 215 S HA 0.240 4.702 4.470 -0.014 0.000 0.305 215 S C 0.809 175.512 174.600 0.170 0.000 1.107 215 S CA -0.751 57.544 58.200 0.159 0.000 0.993 215 S CB 2.123 65.463 63.200 0.234 0.000 1.110 215 S HN 0.008 nan 8.310 nan 0.000 0.534 216 E N 1.332 121.603 120.200 0.117 0.000 2.204 216 E HA -0.066 4.276 4.350 -0.014 0.000 0.195 216 E C 1.620 178.230 176.600 0.016 0.000 0.990 216 E CA 0.927 57.362 56.400 0.059 0.000 0.821 216 E CB -0.448 29.271 29.700 0.032 0.000 0.750 216 E HN 0.805 nan 8.360 nan 0.000 0.477 217 G N -1.286 107.512 108.800 -0.004 0.000 3.233 217 G HA2 -0.020 3.932 3.960 -0.014 0.000 0.234 217 G HA3 -0.020 3.932 3.960 -0.014 0.000 0.234 217 G C -0.160 174.482 174.900 -0.430 0.000 1.137 217 G CA -0.259 44.711 45.100 -0.218 0.000 0.763 217 G HN 0.073 nan 8.290 nan 0.000 0.549 218 Y N 1.412 121.704 120.300 -0.013 0.000 2.960 218 Y HA 0.507 5.049 4.550 -0.014 0.000 0.343 218 Y C 0.298 176.208 175.900 0.016 0.000 1.106 218 Y CA -1.253 56.849 58.100 0.002 0.000 1.221 218 Y CB 0.100 38.578 38.460 0.030 0.000 1.232 218 Y HN 0.146 nan 8.280 nan 0.000 0.577 219 I N -0.832 119.757 120.570 0.031 0.000 2.969 219 I HA 0.874 5.036 4.170 -0.014 0.000 0.307 219 I C -0.954 175.150 176.117 -0.021 0.000 1.149 219 I CA -1.209 60.114 61.300 0.038 0.000 1.008 219 I CB 2.969 40.973 38.000 0.008 0.000 1.232 219 I HN 0.335 nan 8.210 nan 0.000 0.435 220 E N 1.545 121.755 120.200 0.016 0.000 2.409 220 E HA 0.387 4.729 4.350 -0.014 0.000 0.280 220 E C -1.571 174.961 176.600 -0.113 0.000 1.079 220 E CA -0.882 55.488 56.400 -0.051 0.000 0.840 220 E CB 1.868 31.587 29.700 0.031 0.000 1.309 220 E HN 0.789 nan 8.360 nan 0.000 0.447 221 T N -1.125 113.326 114.554 -0.173 0.000 2.934 221 T HA 0.453 4.795 4.350 -0.014 0.000 0.283 221 T C -0.389 174.076 174.700 -0.391 0.000 1.005 221 T CA -0.641 61.366 62.100 -0.155 0.000 1.041 221 T CB 0.943 69.769 68.868 -0.069 0.000 1.042 221 T HN 0.522 nan 8.240 nan 0.000 0.505 222 H N 1.695 120.755 119.070 -0.017 0.000 2.716 222 H HA 0.302 4.850 4.556 -0.014 0.000 0.260 222 H C -1.179 174.070 175.328 -0.131 0.000 1.280 222 H CA -0.702 55.312 56.048 -0.057 0.000 1.506 222 H CB 0.608 30.331 29.762 -0.065 0.000 1.514 222 H HN 0.635 nan 8.280 nan 0.000 0.502 223 D N 2.421 122.786 120.400 -0.057 0.000 2.233 223 D HA 0.190 4.822 4.640 -0.014 0.000 0.240 223 D C 0.306 176.505 176.300 -0.169 0.000 1.074 223 D CA -0.520 53.412 54.000 -0.113 0.000 0.838 223 D CB 2.951 43.712 40.800 -0.064 0.000 1.124 223 D HN 0.128 nan 8.370 nan 0.000 0.475 224 V N 3.676 123.410 119.914 -0.301 0.000 2.383 224 V HA 0.146 4.258 4.120 -0.014 0.000 0.275 224 V C 1.451 177.486 176.094 -0.099 0.000 1.036 224 V CA -0.380 61.724 62.300 -0.326 0.000 0.889 224 V CB 1.322 32.720 31.823 -0.709 0.000 0.985 224 V HN 0.485 nan 8.190 nan 0.000 0.459 225 L N 3.556 124.826 121.223 0.079 0.000 2.375 225 L HA 0.212 4.544 4.340 -0.014 0.000 0.215 225 L C 0.746 177.845 176.870 0.381 0.000 1.108 225 L CA 0.518 55.478 54.840 0.201 0.000 0.830 225 L CB 0.194 42.330 42.059 0.129 0.000 0.959 225 L HN 0.848 nan 8.230 nan 0.000 0.457 226 S N -2.603 113.380 115.700 0.472 0.000 2.578 226 S HA 0.474 4.936 4.470 -0.014 0.000 0.272 226 S C -2.082 172.976 174.600 0.762 0.000 1.145 226 S CA -0.847 57.686 58.200 0.556 0.000 0.835 226 S CB 1.921 65.321 63.200 0.333 0.000 1.104 226 S HN 0.138 nan 8.310 nan 0.000 0.458 227 W N 1.298 122.948 121.300 0.583 0.000 3.439 227 W HA 0.745 5.404 4.660 -0.001 0.000 0.323 227 W C -1.662 175.196 176.519 0.564 0.000 1.174 227 W CA -0.378 57.390 57.345 0.706 0.000 1.224 227 W CB 1.716 31.755 29.460 0.966 0.000 1.348 227 W HN 0.862 nan 8.180 nan 0.000 0.498 228 S N 4.846 120.852 115.700 0.509 0.000 2.542 228 S HA 0.826 5.288 4.470 -0.014 0.000 0.293 228 S C -1.858 172.679 174.600 -0.105 0.000 1.089 228 S CA -0.471 57.754 58.200 0.042 0.000 0.961 228 S CB 1.844 65.100 63.200 0.094 0.000 1.062 228 S HN 0.317 nan 8.310 nan 0.000 0.483 229 F N 1.414 120.898 119.950 -0.776 0.000 2.628 229 F HA 0.711 5.234 4.527 -0.006 0.000 0.309 229 F C -1.323 174.191 175.800 -0.477 0.000 1.108 229 F CA -0.259 57.323 58.000 -0.695 0.000 0.971 229 F CB 1.225 39.474 39.000 -1.253 0.000 1.279 229 F HN 0.707 nan 8.300 nan 0.000 0.441 230 A N 3.387 125.641 122.820 -0.942 0.000 2.459 230 A HA 0.731 5.043 4.320 -0.014 0.000 0.296 230 A C -1.523 175.689 177.584 -0.619 0.000 1.039 230 A CA -0.348 51.385 52.037 -0.507 0.000 0.698 230 A CB 1.731 20.624 19.000 -0.179 0.000 1.261 230 A HN 0.949 nan 8.150 nan 0.000 0.405 231 S N 1.583 117.157 115.700 -0.210 0.000 2.540 231 S HA 0.725 5.187 4.470 -0.014 0.000 0.275 231 S C -1.331 173.310 174.600 0.069 0.000 1.123 231 S CA -0.552 57.651 58.200 0.005 0.000 0.907 231 S CB 1.446 64.785 63.200 0.231 0.000 1.081 231 S HN 0.751 nan 8.310 nan 0.000 0.476 232 K N 3.757 124.212 120.400 0.091 0.000 2.545 232 K HA 0.472 4.784 4.320 -0.014 0.000 0.252 232 K C -1.998 174.661 176.600 0.098 0.000 0.948 232 K CA -0.687 55.645 56.287 0.075 0.000 0.827 232 K CB 1.420 33.942 32.500 0.037 0.000 1.128 232 K HN 0.622 nan 8.250 nan 0.000 0.429 233 L N 6.751 128.028 121.223 0.090 0.000 2.298 233 L HA 0.512 4.844 4.340 -0.014 0.000 0.284 233 L C -2.548 174.362 176.870 0.067 0.000 1.013 233 L CA -1.756 53.137 54.840 0.088 0.000 0.824 233 L CB 1.257 43.363 42.059 0.078 0.000 1.221 233 L HN 0.474 nan 8.230 nan 0.000 0.418 234 P HA 0.269 nan 4.420 nan 0.000 0.277 234 P C -0.693 176.635 177.300 0.046 0.000 1.276 234 P CA -0.117 63.012 63.100 0.048 0.000 0.788 234 P CB 0.759 32.485 31.700 0.044 0.000 1.114 235 D N -1.900 118.523 120.400 0.038 0.000 2.323 235 D HA 0.018 4.650 4.640 -0.014 0.000 0.218 235 D C 0.062 176.383 176.300 0.035 0.000 0.973 235 D CA 0.767 54.789 54.000 0.036 0.000 0.890 235 D CB -0.130 40.688 40.800 0.030 0.000 1.011 235 D HN 0.476 nan 8.370 nan 0.000 0.499 236 D N -0.567 119.852 120.400 0.032 0.000 2.569 236 D HA 0.185 4.816 4.640 -0.014 0.000 0.266 236 D C 1.109 177.429 176.300 0.034 0.000 1.164 236 D CA -0.630 53.388 54.000 0.030 0.000 1.071 236 D CB 0.582 41.395 40.800 0.023 0.000 1.183 236 D HN -0.083 nan 8.370 nan 0.000 0.613 237 S N -1.137 114.581 115.700 0.030 0.000 2.383 237 S HA -0.138 4.324 4.470 -0.014 0.000 0.229 237 S C 0.934 175.549 174.600 0.027 0.000 1.030 237 S CA 0.831 59.049 58.200 0.030 0.000 1.002 237 S CB -1.425 61.789 63.200 0.023 0.000 0.829 237 S HN 0.630 nan 8.310 nan 0.000 0.467 238 T N 3.716 118.282 114.554 0.020 0.000 2.640 238 T HA 0.390 4.732 4.350 -0.014 0.000 0.252 238 T C 0.422 175.131 174.700 0.016 0.000 1.038 238 T CA 0.339 62.447 62.100 0.013 0.000 1.307 238 T CB -0.544 68.330 68.868 0.009 0.000 1.014 238 T HN 0.572 nan 8.240 nan 0.000 0.523 239 A N 3.126 125.954 122.820 0.014 0.000 2.366 239 A HA 0.597 4.909 4.320 -0.014 0.000 0.249 239 A C 0.681 178.265 177.584 -0.001 0.000 1.084 239 A CA -0.370 51.676 52.037 0.015 0.000 0.794 239 A CB 0.147 19.153 19.000 0.011 0.000 1.034 239 A HN 0.974 nan 8.150 nan 0.000 0.491 240 E N 2.437 122.635 120.200 -0.002 0.000 2.343 240 E HA 0.571 4.913 4.350 -0.014 0.000 0.260 240 E C -2.962 173.618 176.600 -0.032 0.000 0.908 240 E CA -1.891 54.499 56.400 -0.016 0.000 0.814 240 E CB 0.630 30.327 29.700 -0.006 0.000 1.302 240 E HN 0.680 nan 8.360 nan 0.000 0.408 241 P HA 0.126 nan 4.420 nan 0.000 0.268 241 P C 0.235 177.489 177.300 -0.077 0.000 1.208 241 P CA -0.331 62.716 63.100 -0.088 0.000 0.777 241 P CB 0.979 32.618 31.700 -0.102 0.000 0.875 242 L N 1.203 122.364 121.223 -0.103 0.000 2.470 242 L HA 0.115 4.447 4.340 -0.014 0.000 0.243 242 L C 0.739 177.564 176.870 -0.074 0.000 1.227 242 L CA 0.086 54.870 54.840 -0.093 0.000 0.824 242 L CB 0.119 42.088 42.059 -0.150 0.000 1.175 242 L HN 0.374 nan 8.230 nan 0.000 0.503 243 D N -0.188 120.186 120.400 -0.044 0.000 2.485 243 D HA 0.239 4.871 4.640 -0.014 0.000 0.229 243 D C 0.919 177.230 176.300 0.019 0.000 1.101 243 D CA -0.182 53.809 54.000 -0.015 0.000 0.906 243 D CB 0.626 41.427 40.800 0.002 0.000 1.019 243 D HN 0.296 nan 8.370 nan 0.000 0.516 244 L N 2.283 123.504 121.223 -0.004 0.000 2.201 244 L HA -0.015 4.317 4.340 -0.014 0.000 0.212 244 L C 2.395 179.320 176.870 0.091 0.000 1.105 244 L CA 0.696 55.565 54.840 0.048 0.000 0.775 244 L CB -0.375 41.673 42.059 -0.019 0.000 0.913 244 L HN 0.425 nan 8.230 nan 0.000 0.440 245 A N -0.258 122.585 122.820 0.038 0.000 1.851 245 A HA -0.272 4.040 4.320 -0.014 0.000 0.216 245 A C 2.571 180.170 177.584 0.026 0.000 1.195 245 A CA 2.344 54.395 52.037 0.023 0.000 0.622 245 A CB -0.912 18.091 19.000 0.005 0.000 0.831 245 A HN 0.324 nan 8.150 nan 0.000 0.444 246 S N -2.381 113.336 115.700 0.029 0.000 2.423 246 S HA -0.134 4.328 4.470 -0.014 0.000 0.231 246 S C 1.789 176.400 174.600 0.019 0.000 1.014 246 S CA 1.387 59.597 58.200 0.015 0.000 0.965 246 S CB -0.515 62.694 63.200 0.015 0.000 0.785 246 S HN 0.635 nan 8.310 nan 0.000 0.495 247 Y N 1.707 121.975 120.300 -0.053 0.000 2.130 247 Y HA 0.013 4.545 4.550 -0.030 0.000 0.287 247 Y C 1.849 177.715 175.900 -0.056 0.000 1.124 247 Y CA 1.688 59.749 58.100 -0.065 0.000 1.118 247 Y CB -0.623 37.788 38.460 -0.080 0.000 0.994 247 Y HN 0.205 nan 8.280 nan 0.000 0.497 248 L N -0.629 120.554 121.223 -0.066 0.000 2.042 248 L HA -0.253 4.079 4.340 -0.014 0.000 0.210 248 L C 2.328 179.097 176.870 -0.169 0.000 1.076 248 L CA 1.500 56.254 54.840 -0.144 0.000 0.749 248 L CB -0.711 41.359 42.059 0.018 0.000 0.893 248 L HN 0.184 nan 8.230 nan 0.000 0.432 249 V N -0.384 119.466 119.914 -0.107 0.000 2.379 249 V HA -0.215 3.897 4.120 -0.014 0.000 0.245 249 V C 3.026 179.050 176.094 -0.116 0.000 1.044 249 V CA 2.126 64.374 62.300 -0.087 0.000 1.036 249 V CB -1.104 30.689 31.823 -0.051 0.000 0.664 249 V HN 0.524 nan 8.190 nan 0.000 0.453 250 R N -0.069 120.344 120.500 -0.145 0.000 2.276 250 R HA 0.006 4.338 4.340 -0.014 0.000 0.203 250 R C 1.666 177.838 176.300 -0.213 0.000 1.017 250 R CA 1.582 57.594 56.100 -0.146 0.000 1.010 250 R CB -0.786 29.444 30.300 -0.116 0.000 0.900 250 R HN 0.657 nan 8.270 nan 0.000 0.469 251 N N -1.744 116.756 118.700 -0.334 0.000 2.663 251 N HA 0.083 4.815 4.740 -0.014 0.000 0.250 251 N C 1.658 177.011 175.510 -0.262 0.000 1.043 251 N CA 1.157 53.976 53.050 -0.384 0.000 0.929 251 N CB 0.541 38.579 38.487 -0.748 0.000 1.665 251 N HN 0.109 nan 8.380 nan 0.000 0.484 252 V N 1.826 121.582 119.914 -0.264 0.000 2.300 252 V HA 0.143 4.255 4.120 -0.014 0.000 0.241 252 V C 1.269 177.328 176.094 -0.059 0.000 1.034 252 V CA 0.877 63.112 62.300 -0.109 0.000 1.021 252 V CB -0.471 31.314 31.823 -0.063 0.000 0.662 252 V HN 0.057 nan 8.190 nan 0.000 0.458 253 L N 0.000 121.184 121.223 -0.066 0.000 2.949 253 L HA 0.000 4.332 4.340 -0.014 0.000 0.249 253 L CA 0.000 54.817 54.840 -0.039 0.000 0.813 253 L CB 0.000 42.038 42.059 -0.034 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502