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 2wtf_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSKFTWKELI QLGSPSKAYE SSLACIAHID MNAFFAQVEQ MRCGLSKEDP DATA SEQUENCE VVCVQWNSII AVSYAARKYG ISRMDTIQEA LKKCSNLIPI HTAVFKKGED DATA SEQUENCE FWQYHDGCGS WVQDPAKQIS VEDHKVSLEP YRRESRKALK IFKSACDLVE DATA SEQUENCE RASIDEVFLD LGRICFNMLM FDNEYELTGD LKLKDALSNI REAFIGGNYD DATA SEQUENCE INSHLPLIPE KIKSLKFEGD VFNPEGRDLI TDWDDVILAL GSQVCKGIRD DATA SEQUENCE SIKDILGYTT SCGLSSTKNV CKLASNYKKP DAQTIVKNDC LLDFLDCGKF DATA SEQUENCE EITSFWTLGG VLGKELIDVL DLPHENSIKH IRETWPDNAG QLKEFLDAKV DATA SEQUENCE KQSDYDRSTS NIDPLKTADL AEKLFKLSRG RYGLPLSSRP VVKSMMSNKN DATA SEQUENCE LRGKSCNSIV DCISWLEVFC AELTSRIQDL EQEYNKIVIP RTVSISLKTK DATA SEQUENCE SYEVYRKSGP VAYKGINFQS HELLKVGIKF VTDLDIKGKN KSYYPLTKLS DATA SEQUENCE MTITNFDII 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.342 176.300 0.070 0.000 1.140 1 M CA 0.000 55.337 55.300 0.061 0.000 0.988 1 M CB 0.000 32.616 32.600 0.027 0.000 1.302 2 S N 1.099 116.886 115.700 0.145 0.000 2.617 2 S HA 0.329 4.801 4.470 0.003 0.000 0.269 2 S C 0.713 175.413 174.600 0.167 0.000 1.292 2 S CA -0.209 58.091 58.200 0.166 0.000 1.010 2 S CB 1.314 64.719 63.200 0.340 0.000 0.944 2 S HN 0.814 nan 8.310 nan 0.000 0.536 3 K N 1.716 122.108 120.400 -0.013 0.000 2.211 3 K HA 0.005 4.327 4.320 0.003 0.000 0.203 3 K C -0.425 175.962 176.600 -0.355 0.000 1.050 3 K CA 0.899 57.048 56.287 -0.230 0.000 0.945 3 K CB -0.051 32.071 32.500 -0.630 0.000 0.732 3 K HN 0.627 nan 8.250 nan 0.000 0.451 4 F N 0.830 120.817 119.950 0.061 0.000 2.425 4 F HA 0.164 4.692 4.527 0.003 0.000 0.331 4 F C 0.689 176.318 175.800 -0.285 0.000 1.085 4 F CA -1.058 56.877 58.000 -0.108 0.000 1.028 4 F CB 1.428 40.398 39.000 -0.049 0.000 1.177 4 F HN -0.112 nan 8.300 nan 0.000 0.487 5 T N -2.415 112.045 114.554 -0.156 0.000 2.918 5 T HA 0.123 4.474 4.350 0.003 0.000 0.283 5 T C 0.718 175.332 174.700 -0.142 0.000 1.001 5 T CA -0.672 61.310 62.100 -0.198 0.000 1.041 5 T CB 0.856 69.635 68.868 -0.149 0.000 1.028 5 T HN 0.663 nan 8.240 nan 0.000 0.511 6 W N 0.931 122.171 121.300 -0.100 0.000 2.305 6 W HA -0.108 4.553 4.660 0.002 0.000 0.308 6 W C 2.724 179.199 176.519 -0.073 0.000 1.226 6 W CA 1.502 58.756 57.345 -0.152 0.000 1.253 6 W CB -0.097 29.250 29.460 -0.188 0.000 1.146 6 W HN 0.795 nan 8.180 nan 0.000 0.507 7 K N 0.880 121.403 120.400 0.204 0.000 2.063 7 K HA -0.246 4.076 4.320 0.003 0.000 0.208 7 K C 1.636 178.246 176.600 0.017 0.000 1.048 7 K CA 2.015 58.369 56.287 0.113 0.000 0.928 7 K CB -0.299 32.250 32.500 0.083 0.000 0.713 7 K HN 0.203 nan 8.250 nan 0.000 0.442 8 E N 0.406 120.596 120.200 -0.017 0.000 2.107 8 E HA -0.174 4.177 4.350 0.003 0.000 0.191 8 E C 1.989 178.516 176.600 -0.121 0.000 0.982 8 E CA 0.800 57.161 56.400 -0.065 0.000 0.809 8 E CB -0.040 29.646 29.700 -0.024 0.000 0.756 8 E HN 0.198 nan 8.360 nan 0.000 0.459 9 L N 1.157 122.301 121.223 -0.133 0.000 2.027 9 L HA -0.139 4.202 4.340 0.003 0.000 0.206 9 L C 2.017 178.821 176.870 -0.109 0.000 1.074 9 L CA 1.468 56.220 54.840 -0.147 0.000 0.745 9 L CB -0.207 41.684 42.059 -0.280 0.000 0.898 9 L HN 0.105 nan 8.230 nan 0.000 0.433 10 I N -0.576 119.943 120.570 -0.085 0.000 2.394 10 I HA -0.276 3.895 4.170 0.003 0.000 0.251 10 I C 2.456 178.347 176.117 -0.375 0.000 1.136 10 I CA 1.183 62.331 61.300 -0.254 0.000 1.425 10 I CB -1.103 36.939 38.000 0.070 0.000 1.079 10 I HN 0.544 nan 8.210 nan 0.000 0.425 11 Q N 1.170 120.844 119.800 -0.210 0.000 2.181 11 Q HA -0.179 4.163 4.340 0.003 0.000 0.205 11 Q C 2.384 178.250 176.000 -0.223 0.000 0.980 11 Q CA 1.107 56.798 55.803 -0.186 0.000 0.862 11 Q CB -0.004 28.651 28.738 -0.137 0.000 0.905 11 Q HN 0.518 nan 8.270 nan 0.000 0.429 12 L N -0.538 120.532 121.223 -0.254 0.000 2.189 12 L HA -0.174 4.167 4.340 0.003 0.000 0.214 12 L C 2.179 178.900 176.870 -0.248 0.000 1.097 12 L CA 1.053 55.770 54.840 -0.206 0.000 0.764 12 L CB -0.694 41.294 42.059 -0.119 0.000 0.900 12 L HN 0.375 nan 8.230 nan 0.000 0.436 13 G N -1.206 107.306 108.800 -0.480 0.000 2.679 13 G HA2 -0.131 3.831 3.960 0.003 0.000 0.212 13 G HA3 -0.131 3.831 3.960 0.003 0.000 0.212 13 G C 0.708 175.496 174.900 -0.188 0.000 1.137 13 G CA 0.451 45.316 45.100 -0.393 0.000 0.787 13 G HN 0.322 nan 8.290 nan 0.000 0.534 14 S N 0.166 115.773 115.700 -0.155 0.000 2.474 14 S HA 0.531 5.002 4.470 0.003 0.000 0.321 14 S C -1.501 173.071 174.600 -0.046 0.000 1.080 14 S CA -1.465 56.684 58.200 -0.085 0.000 1.106 14 S CB 2.306 65.457 63.200 -0.082 0.000 0.984 14 S HN -0.102 nan 8.310 nan 0.000 0.464 15 P HA -0.074 nan 4.420 nan 0.000 0.218 15 P C 1.351 178.669 177.300 0.029 0.000 1.149 15 P CA 1.032 64.132 63.100 -0.000 0.000 0.817 15 P CB -0.012 31.686 31.700 -0.002 0.000 0.785 16 S N -0.508 115.207 115.700 0.026 0.000 2.371 16 S HA -0.027 4.445 4.470 0.003 0.000 0.224 16 S C 1.701 176.380 174.600 0.131 0.000 1.029 16 S CA 1.004 59.239 58.200 0.059 0.000 0.978 16 S CB -0.563 62.656 63.200 0.031 0.000 0.833 16 S HN 0.182 nan 8.310 nan 0.000 0.466 17 K N 0.555 120.980 120.400 0.042 0.000 2.358 17 K HA 0.459 4.780 4.320 0.003 0.000 0.200 17 K C 1.982 178.492 176.600 -0.150 0.000 1.030 17 K CA 0.384 56.634 56.287 -0.062 0.000 1.097 17 K CB 0.097 32.538 32.500 -0.099 0.000 0.862 17 K HN 0.317 nan 8.250 nan 0.000 0.534 18 A N 1.190 123.984 122.820 -0.044 0.000 1.927 18 A HA -0.254 4.068 4.320 0.003 0.000 0.220 18 A C 2.047 179.576 177.584 -0.092 0.000 1.185 18 A CA 1.819 53.813 52.037 -0.072 0.000 0.639 18 A CB -0.860 18.123 19.000 -0.030 0.000 0.820 18 A HN 0.574 nan 8.150 nan 0.000 0.451 19 Y N -0.045 120.194 120.300 -0.102 0.000 2.333 19 Y HA -0.048 4.503 4.550 0.002 0.000 0.290 19 Y C 1.717 177.549 175.900 -0.113 0.000 1.144 19 Y CA 1.440 59.470 58.100 -0.117 0.000 1.228 19 Y CB -0.700 37.675 38.460 -0.142 0.000 0.985 19 Y HN 0.434 nan 8.280 nan 0.000 0.542 20 E N 0.582 120.154 120.200 -1.046 0.000 2.285 20 E HA -0.049 4.303 4.350 0.003 0.000 0.194 20 E C 0.834 177.229 176.600 -0.342 0.000 0.997 20 E CA 0.560 56.497 56.400 -0.772 0.000 0.845 20 E CB -0.031 29.215 29.700 -0.757 0.000 0.782 20 E HN 0.312 nan 8.360 nan 0.000 0.491 21 S N 0.728 116.263 115.700 -0.274 0.000 2.549 21 S HA -0.012 4.460 4.470 0.003 0.000 0.286 21 S C 1.315 175.834 174.600 -0.134 0.000 1.314 21 S CA -0.040 58.057 58.200 -0.172 0.000 1.062 21 S CB 0.864 63.962 63.200 -0.171 0.000 0.865 21 S HN 0.252 nan 8.310 nan 0.000 0.498 22 S N 4.556 120.212 115.700 -0.073 0.000 2.507 22 S HA 0.021 4.492 4.470 0.003 0.000 0.235 22 S C 1.271 175.763 174.600 -0.179 0.000 0.988 22 S CA 0.443 58.626 58.200 -0.029 0.000 0.944 22 S CB -0.402 62.902 63.200 0.175 0.000 0.762 22 S HN 0.723 nan 8.310 nan 0.000 0.526 23 L N 1.418 122.463 121.223 -0.297 0.000 2.612 23 L HA 0.353 4.695 4.340 0.003 0.000 0.230 23 L C 1.276 178.029 176.870 -0.195 0.000 1.140 23 L CA -0.212 54.407 54.840 -0.368 0.000 0.896 23 L CB -0.570 41.232 42.059 -0.429 0.000 1.065 23 L HN 0.318 nan 8.230 nan 0.000 0.447 24 A N -0.252 122.483 122.820 -0.142 0.000 2.584 24 A HA -0.032 4.289 4.320 0.003 0.000 0.239 24 A C 0.015 177.560 177.584 -0.065 0.000 1.043 24 A CA 0.135 52.119 52.037 -0.089 0.000 0.756 24 A CB -0.110 18.850 19.000 -0.066 0.000 0.963 24 A HN 0.385 nan 8.150 nan 0.000 0.511 25 C N 5.476 124.750 119.300 -0.043 0.000 2.294 25 C HA 0.694 5.155 4.460 0.003 0.000 0.319 25 C C -0.257 174.731 174.990 -0.005 0.000 1.164 25 C CA -0.667 58.337 59.018 -0.022 0.000 1.497 25 C CB -1.938 25.791 27.740 -0.019 0.000 2.061 25 C HN 0.660 nan 8.230 nan 0.000 0.438 26 I N 4.889 125.461 120.570 0.004 0.000 2.603 26 I HA 0.727 4.899 4.170 0.003 0.000 0.300 26 I C 0.286 176.434 176.117 0.052 0.000 1.017 26 I CA -0.292 61.026 61.300 0.030 0.000 1.098 26 I CB 1.930 39.943 38.000 0.021 0.000 1.279 26 I HN 0.700 nan 8.210 nan 0.000 0.437 27 A N 4.261 127.128 122.820 0.077 0.000 2.435 27 A HA 0.592 4.914 4.320 0.003 0.000 0.304 27 A C -1.427 176.200 177.584 0.071 0.000 1.064 27 A CA -0.446 51.621 52.037 0.050 0.000 0.727 27 A CB 1.432 20.431 19.000 -0.002 0.000 1.284 27 A HN 0.821 nan 8.150 nan 0.000 0.415 28 H N 2.155 121.153 119.070 -0.120 0.000 2.589 28 H HA 0.646 5.204 4.556 0.003 0.000 0.335 28 H C -1.754 173.397 175.328 -0.294 0.000 1.019 28 H CA -0.355 55.482 56.048 -0.352 0.000 1.213 28 H CB 0.982 30.520 29.762 -0.373 0.000 1.472 28 H HN 0.554 nan 8.280 nan 0.000 0.508 29 I N 4.942 125.020 120.570 -0.819 0.000 2.436 29 I HA 0.145 4.316 4.170 0.003 0.000 0.289 29 I C -0.565 175.176 176.117 -0.626 0.000 1.010 29 I CA -0.496 60.491 61.300 -0.521 0.000 1.098 29 I CB 2.027 39.796 38.000 -0.385 0.000 1.266 29 I HN 0.514 nan 8.210 nan 0.000 0.434 30 D N 7.895 128.084 120.400 -0.351 0.000 2.757 30 D HA 0.309 4.950 4.640 0.003 0.000 0.249 30 D C -0.836 175.389 176.300 -0.125 0.000 1.168 30 D CA -0.542 53.304 54.000 -0.256 0.000 0.870 30 D CB 1.739 42.468 40.800 -0.119 0.000 1.411 30 D HN 0.251 nan 8.370 nan 0.000 0.525 31 M N 2.594 122.102 119.600 -0.153 0.000 2.219 31 M HA 0.138 4.619 4.480 0.003 0.000 0.353 31 M C 0.175 176.500 176.300 0.043 0.000 1.304 31 M CA -0.273 54.987 55.300 -0.066 0.000 1.115 31 M CB 0.186 32.642 32.600 -0.240 0.000 1.664 31 M HN 0.211 nan 8.290 nan 0.000 0.459 32 N N 2.389 121.153 118.700 0.106 0.000 2.497 32 N HA 0.226 4.967 4.740 0.003 0.000 0.268 32 N C 0.421 176.091 175.510 0.267 0.000 1.171 32 N CA 0.249 53.414 53.050 0.192 0.000 0.948 32 N CB 0.705 39.257 38.487 0.107 0.000 1.069 32 N HN 0.802 nan 8.380 nan 0.000 0.460 33 A N 1.770 124.755 122.820 0.276 0.000 2.511 33 A HA -0.257 4.064 4.320 0.003 0.000 0.297 33 A C 1.105 178.761 177.584 0.120 0.000 1.476 33 A CA 0.357 52.471 52.037 0.128 0.000 0.757 33 A CB -2.132 16.939 19.000 0.119 0.000 1.072 33 A HN 0.653 nan 8.150 nan 0.000 0.413 34 F N 0.543 120.460 119.950 -0.056 0.000 2.065 34 F HA -0.127 4.402 4.527 0.003 0.000 0.298 34 F C 1.674 177.511 175.800 0.063 0.000 1.112 34 F CA 2.634 60.615 58.000 -0.031 0.000 1.212 34 F CB -0.453 38.547 39.000 0.001 0.000 0.975 34 F HN 0.475 nan 8.300 nan 0.000 0.476 35 F N 0.444 120.093 119.950 -0.503 0.000 2.293 35 F HA 0.026 4.554 4.527 0.002 0.000 0.300 35 F C 2.582 178.154 175.800 -0.379 0.000 1.086 35 F CA 0.592 58.122 58.000 -0.783 0.000 1.375 35 F CB -1.965 36.425 39.000 -1.018 0.000 1.045 35 F HN 0.098 nan 8.300 nan 0.000 0.516 36 A N -0.250 122.540 122.820 -0.051 0.000 1.897 36 A HA -0.168 4.154 4.320 0.003 0.000 0.215 36 A C 2.195 179.790 177.584 0.019 0.000 1.181 36 A CA 1.112 53.136 52.037 -0.022 0.000 0.620 36 A CB -0.655 18.326 19.000 -0.031 0.000 0.821 36 A HN 0.380 nan 8.150 nan 0.000 0.443 37 Q N -0.427 119.397 119.800 0.040 0.000 2.084 37 Q HA -0.129 4.213 4.340 0.003 0.000 0.202 37 Q C 2.240 178.336 176.000 0.159 0.000 0.978 37 Q CA 1.745 57.629 55.803 0.135 0.000 0.844 37 Q CB -0.529 28.340 28.738 0.218 0.000 0.898 37 Q HN 0.679 nan 8.270 nan 0.000 0.426 38 V N 0.313 120.200 119.914 -0.046 0.000 2.427 38 V HA -0.199 3.923 4.120 0.003 0.000 0.248 38 V C 1.792 177.936 176.094 0.083 0.000 1.051 38 V CA 1.687 64.013 62.300 0.043 0.000 1.048 38 V CB -0.217 31.516 31.823 -0.149 0.000 0.666 38 V HN 0.199 nan 8.190 nan 0.000 0.456 39 E N 0.304 120.536 120.200 0.054 0.000 2.107 39 E HA -0.214 4.138 4.350 0.003 0.000 0.191 39 E C 2.208 178.809 176.600 0.001 0.000 0.982 39 E CA 1.633 58.038 56.400 0.008 0.000 0.809 39 E CB -0.525 29.188 29.700 0.022 0.000 0.756 39 E HN 0.845 nan 8.360 nan 0.000 0.459 40 Q N 0.105 119.929 119.800 0.041 0.000 2.096 40 Q HA -0.178 4.164 4.340 0.003 0.000 0.204 40 Q C 2.021 178.050 176.000 0.047 0.000 0.982 40 Q CA 1.355 57.185 55.803 0.044 0.000 0.850 40 Q CB -0.028 28.754 28.738 0.074 0.000 0.901 40 Q HN 0.130 nan 8.270 nan 0.000 0.422 41 M N 0.563 120.218 119.600 0.092 0.000 2.099 41 M HA -0.088 4.394 4.480 0.003 0.000 0.262 41 M C 2.203 178.518 176.300 0.025 0.000 1.067 41 M CA 1.616 56.958 55.300 0.071 0.000 1.124 41 M CB -0.481 32.202 32.600 0.139 0.000 1.353 41 M HN 0.145 nan 8.290 nan 0.000 0.410 42 R N -1.148 119.362 120.500 0.017 0.000 2.105 42 R HA -0.152 4.190 4.340 0.003 0.000 0.239 42 R C 1.304 177.570 176.300 -0.058 0.000 1.135 42 R CA 1.810 57.890 56.100 -0.033 0.000 0.967 42 R CB -0.464 29.780 30.300 -0.094 0.000 0.861 42 R HN 0.436 nan 8.270 nan 0.000 0.442 43 C N 0.587 119.852 119.300 -0.059 0.000 2.673 43 C HA 0.336 4.797 4.460 0.003 0.000 0.274 43 C C 1.047 176.024 174.990 -0.022 0.000 1.276 43 C CA 0.218 59.204 59.018 -0.053 0.000 1.701 43 C CB -0.644 27.061 27.740 -0.057 0.000 1.836 43 C HN 0.807 nan 8.230 nan 0.000 0.596 44 G N 1.269 110.061 108.800 -0.013 0.000 2.221 44 G HA2 -0.233 3.729 3.960 0.003 0.000 0.265 44 G HA3 -0.233 3.729 3.960 0.003 0.000 0.265 44 G C -0.189 174.712 174.900 0.002 0.000 1.041 44 G CA 0.090 45.186 45.100 -0.006 0.000 0.807 44 G HN 0.546 nan 8.290 nan 0.000 0.502 45 L N -0.257 120.971 121.223 0.008 0.000 2.332 45 L HA 0.764 5.106 4.340 0.003 0.000 0.269 45 L C 1.078 177.962 176.870 0.024 0.000 1.016 45 L CA -0.704 54.145 54.840 0.015 0.000 0.809 45 L CB 1.736 43.803 42.059 0.014 0.000 1.280 45 L HN 0.235 nan 8.230 nan 0.000 0.447 46 S N -0.091 115.625 115.700 0.027 0.000 2.632 46 S HA 0.103 4.574 4.470 0.003 0.000 0.267 46 S C 0.976 175.605 174.600 0.048 0.000 1.276 46 S CA -0.381 57.839 58.200 0.033 0.000 0.998 46 S CB 1.086 64.305 63.200 0.030 0.000 0.953 46 S HN 0.688 nan 8.310 nan 0.000 0.547 47 K N 1.230 121.662 120.400 0.054 0.000 2.160 47 K HA -0.124 4.198 4.320 0.003 0.000 0.206 47 K C 1.223 177.867 176.600 0.074 0.000 1.047 47 K CA 1.982 58.311 56.287 0.071 0.000 0.930 47 K CB -0.115 32.424 32.500 0.064 0.000 0.720 47 K HN 0.679 nan 8.250 nan 0.000 0.450 48 E N 0.631 120.867 120.200 0.060 0.000 2.474 48 E HA 0.038 4.390 4.350 0.003 0.000 0.195 48 E C -0.805 175.836 176.600 0.069 0.000 1.039 48 E CA -0.143 56.295 56.400 0.063 0.000 0.881 48 E CB 0.427 30.157 29.700 0.050 0.000 0.970 48 E HN 0.266 nan 8.360 nan 0.000 0.486 49 D N 1.814 122.249 120.400 0.059 0.000 2.390 49 D HA 0.028 4.670 4.640 0.003 0.000 0.249 49 D C -2.185 174.148 176.300 0.055 0.000 1.144 49 D CA -1.676 52.354 54.000 0.051 0.000 0.880 49 D CB 1.033 41.853 40.800 0.032 0.000 1.182 49 D HN 0.020 nan 8.370 nan 0.000 0.451 50 P HA 0.023 nan 4.420 nan 0.000 0.247 50 P C -0.154 177.136 177.300 -0.016 0.000 1.756 50 P CA -0.326 62.806 63.100 0.053 0.000 1.117 50 P CB 0.341 32.083 31.700 0.070 0.000 1.869 51 V N 3.577 123.482 119.914 -0.015 0.000 2.716 51 V HA 0.607 4.728 4.120 0.003 0.000 0.304 51 V C -0.855 175.193 176.094 -0.077 0.000 1.053 51 V CA -0.702 61.567 62.300 -0.051 0.000 0.984 51 V CB 2.176 33.983 31.823 -0.028 0.000 1.021 51 V HN 0.142 nan 8.190 nan 0.000 0.467 52 V N 5.346 125.187 119.914 -0.121 0.000 2.760 52 V HA 0.491 4.613 4.120 0.003 0.000 0.309 52 V C -0.457 175.553 176.094 -0.140 0.000 1.077 52 V CA -0.468 61.747 62.300 -0.142 0.000 0.910 52 V CB 1.780 33.495 31.823 -0.180 0.000 1.008 52 V HN 1.320 nan 8.190 nan 0.000 0.424 53 C N 7.416 126.647 119.300 -0.116 0.000 2.330 53 C HA 0.861 5.323 4.460 0.003 0.000 0.344 53 C C -0.188 174.726 174.990 -0.128 0.000 1.273 53 C CA -0.147 58.819 59.018 -0.088 0.000 1.879 53 C CB 0.001 27.711 27.740 -0.050 0.000 2.376 53 C HN 0.965 nan 8.230 nan 0.000 0.534 54 V N 4.637 124.459 119.914 -0.152 0.000 2.823 54 V HA 0.643 4.764 4.120 0.003 0.000 0.312 54 V C -1.021 174.784 176.094 -0.481 0.000 1.072 54 V CA -0.480 61.703 62.300 -0.195 0.000 0.937 54 V CB 1.730 33.500 31.823 -0.089 0.000 1.013 54 V HN 0.941 nan 8.190 nan 0.000 0.430 55 Q N 2.765 122.317 119.800 -0.413 0.000 2.309 55 Q HA 0.479 4.821 4.340 0.003 0.000 0.270 55 Q C -0.736 175.102 176.000 -0.269 0.000 1.023 55 Q CA -0.349 55.023 55.803 -0.719 0.000 0.758 55 Q CB 1.315 29.764 28.738 -0.483 0.000 1.247 55 Q HN 0.988 nan 8.270 nan 0.000 0.455 56 W N 1.818 123.345 121.300 0.378 0.000 2.396 56 W HA -0.472 4.189 4.660 0.002 0.000 0.293 56 W C 0.685 177.369 176.519 0.276 0.000 1.500 56 W CA 1.085 58.639 57.345 0.348 0.000 1.481 56 W CB -1.155 28.435 29.460 0.218 0.000 0.903 56 W HN 0.675 nan 8.180 nan 0.000 0.498 57 N N 0.183 119.161 118.700 0.463 0.000 2.230 57 N HA 0.225 4.967 4.740 0.003 0.000 0.202 57 N C -0.422 175.202 175.510 0.190 0.000 1.119 57 N CA 0.082 53.309 53.050 0.296 0.000 0.851 57 N CB 0.483 39.108 38.487 0.231 0.000 0.990 57 N HN -0.001 nan 8.380 nan 0.000 0.497 58 S N 0.532 116.329 115.700 0.162 0.000 2.608 58 S HA 0.460 4.931 4.470 0.003 0.000 0.291 58 S C -0.087 174.513 174.600 0.000 0.000 1.146 58 S CA -0.588 57.655 58.200 0.073 0.000 1.043 58 S CB 1.398 64.642 63.200 0.073 0.000 1.037 58 S HN 0.062 nan 8.310 nan 0.000 0.520 59 I N 3.194 123.744 120.570 -0.032 0.000 2.321 59 I HA 0.291 4.462 4.170 0.003 0.000 0.291 59 I C 0.965 177.023 176.117 -0.098 0.000 0.998 59 I CA -0.183 61.069 61.300 -0.080 0.000 1.227 59 I CB 0.986 38.933 38.000 -0.088 0.000 1.368 59 I HN 0.705 nan 8.210 nan 0.000 0.466 60 I N 2.886 123.378 120.570 -0.130 0.000 3.941 60 I HA 0.576 4.747 4.170 0.003 0.000 0.321 60 I C 0.629 176.598 176.117 -0.246 0.000 1.284 60 I CA 0.040 61.237 61.300 -0.173 0.000 1.226 60 I CB 0.460 38.360 38.000 -0.167 0.000 1.045 60 I HN 0.483 nan 8.210 nan 0.000 0.420 61 A N 0.883 123.579 122.820 -0.206 0.000 2.540 61 A HA 0.738 5.060 4.320 0.003 0.000 0.297 61 A C -1.225 176.262 177.584 -0.162 0.000 1.056 61 A CA -0.409 51.500 52.037 -0.214 0.000 0.700 61 A CB 1.828 20.677 19.000 -0.251 0.000 1.280 61 A HN -0.027 nan 8.150 nan 0.000 0.398 62 V N 2.327 122.136 119.914 -0.176 0.000 2.483 62 V HA 0.562 4.684 4.120 0.003 0.000 0.297 62 V C 0.615 176.582 176.094 -0.211 0.000 1.027 62 V CA -0.280 61.914 62.300 -0.176 0.000 0.855 62 V CB 1.684 33.391 31.823 -0.192 0.000 0.995 62 V HN 1.207 nan 8.190 nan 0.000 0.424 63 S N 3.515 119.141 115.700 -0.124 0.000 2.585 63 S HA 0.257 4.728 4.470 0.003 0.000 0.273 63 S C 0.761 175.281 174.600 -0.133 0.000 1.339 63 S CA -0.134 58.033 58.200 -0.054 0.000 1.028 63 S CB 0.349 63.565 63.200 0.026 0.000 0.906 63 S HN 0.535 nan 8.310 nan 0.000 0.528 64 Y N 1.504 121.812 120.300 0.014 0.000 2.256 64 Y HA -0.099 4.453 4.550 0.003 0.000 0.288 64 Y C 2.704 178.608 175.900 0.006 0.000 1.155 64 Y CA 1.519 59.622 58.100 0.006 0.000 1.203 64 Y CB -0.948 37.517 38.460 0.008 0.000 0.980 64 Y HN 0.882 nan 8.280 nan 0.000 0.530 65 A N -0.034 122.864 122.820 0.131 0.000 1.898 65 A HA -0.105 4.216 4.320 0.003 0.000 0.216 65 A C 2.433 180.086 177.584 0.114 0.000 1.181 65 A CA 1.605 53.700 52.037 0.097 0.000 0.620 65 A CB -1.151 17.913 19.000 0.107 0.000 0.819 65 A HN 0.384 nan 8.150 nan 0.000 0.442 66 A N -0.265 122.616 122.820 0.101 0.000 2.019 66 A HA -0.125 4.197 4.320 0.003 0.000 0.219 66 A C 2.148 179.807 177.584 0.124 0.000 1.164 66 A CA 1.323 53.451 52.037 0.151 0.000 0.644 66 A CB -0.408 18.605 19.000 0.021 0.000 0.805 66 A HN 0.550 nan 8.150 nan 0.000 0.449 67 R N -0.369 120.123 120.500 -0.013 0.000 2.276 67 R HA 0.014 4.355 4.340 0.003 0.000 0.203 67 R C 1.531 177.791 176.300 -0.067 0.000 1.017 67 R CA 0.867 56.930 56.100 -0.062 0.000 1.010 67 R CB -0.120 30.087 30.300 -0.155 0.000 0.900 67 R HN 0.474 nan 8.270 nan 0.000 0.469 68 K N -0.196 120.123 120.400 -0.134 0.000 2.362 68 K HA -0.118 4.203 4.320 0.003 0.000 0.200 68 K C 0.504 176.848 176.600 -0.427 0.000 1.046 68 K CA 1.052 57.157 56.287 -0.302 0.000 0.952 68 K CB 0.146 32.372 32.500 -0.456 0.000 0.753 68 K HN 0.288 nan 8.250 nan 0.000 0.466 69 Y N -0.220 120.063 120.300 -0.027 0.000 2.493 69 Y HA 0.172 4.723 4.550 0.003 0.000 0.275 69 Y C 1.279 177.159 175.900 -0.033 0.000 1.183 69 Y CA -0.046 58.037 58.100 -0.028 0.000 1.258 69 Y CB 0.722 39.163 38.460 -0.033 0.000 1.108 69 Y HN 0.146 nan 8.280 nan 0.000 0.521 70 G N 1.128 109.953 108.800 0.042 0.000 2.179 70 G HA2 -0.326 3.635 3.960 0.003 0.000 0.257 70 G HA3 -0.326 3.635 3.960 0.003 0.000 0.257 70 G C 0.080 174.989 174.900 0.015 0.000 1.010 70 G CA 0.067 45.176 45.100 0.016 0.000 0.736 70 G HN 0.376 nan 8.290 nan 0.000 0.513 71 I N 1.179 121.764 120.570 0.025 0.000 2.519 71 I HA 0.522 4.694 4.170 0.003 0.000 0.287 71 I C 0.914 177.002 176.117 -0.049 0.000 1.047 71 I CA 0.651 61.945 61.300 -0.009 0.000 1.381 71 I CB 1.507 39.501 38.000 -0.009 0.000 1.417 71 I HN 0.430 nan 8.210 nan 0.000 0.540 72 S N 5.046 120.712 115.700 -0.056 0.000 2.671 72 S HA 0.444 4.916 4.470 0.003 0.000 0.277 72 S C 0.498 175.056 174.600 -0.071 0.000 1.165 72 S CA -0.915 57.242 58.200 -0.073 0.000 0.822 72 S CB 1.603 64.768 63.200 -0.059 0.000 1.150 72 S HN 0.631 nan 8.310 nan 0.000 0.479 73 R N -0.393 120.061 120.500 -0.077 0.000 2.152 73 R HA -0.020 4.321 4.340 0.003 0.000 0.232 73 R C 1.821 178.094 176.300 -0.044 0.000 1.117 73 R CA 1.689 57.746 56.100 -0.071 0.000 0.981 73 R CB -0.403 29.850 30.300 -0.078 0.000 0.870 73 R HN 0.637 nan 8.270 nan 0.000 0.451 74 M N 0.824 120.402 119.600 -0.036 0.000 2.159 74 M HA -0.087 4.394 4.480 0.003 0.000 0.263 74 M C 0.078 176.371 176.300 -0.012 0.000 1.063 74 M CA 1.144 56.432 55.300 -0.020 0.000 1.110 74 M CB -0.736 31.853 32.600 -0.019 0.000 1.374 74 M HN -0.030 nan 8.290 nan 0.000 0.411 75 D N 1.840 122.229 120.400 -0.019 0.000 2.414 75 D HA 0.110 4.752 4.640 0.003 0.000 0.242 75 D C 0.693 176.990 176.300 -0.004 0.000 1.129 75 D CA 0.232 54.225 54.000 -0.011 0.000 0.885 75 D CB 0.868 41.656 40.800 -0.020 0.000 1.198 75 D HN 0.267 nan 8.370 nan 0.000 0.437 76 T N -1.353 113.210 114.554 0.014 0.000 2.788 76 T HA 0.251 4.603 4.350 0.003 0.000 0.287 76 T C 1.999 176.712 174.700 0.023 0.000 1.007 76 T CA -0.758 61.363 62.100 0.035 0.000 1.005 76 T CB 0.641 69.543 68.868 0.056 0.000 1.012 76 T HN 0.293 nan 8.240 nan 0.000 0.530 77 I N 0.596 121.194 120.570 0.046 0.000 2.118 77 I HA -0.253 3.918 4.170 0.003 0.000 0.241 77 I C 2.909 179.040 176.117 0.024 0.000 1.070 77 I CA 1.382 62.691 61.300 0.016 0.000 1.327 77 I CB -0.686 37.374 38.000 0.101 0.000 1.034 77 I HN 0.585 nan 8.210 nan 0.000 0.405 78 Q N 0.994 120.840 119.800 0.077 0.000 2.096 78 Q HA -0.228 4.113 4.340 0.003 0.000 0.204 78 Q C 2.053 178.072 176.000 0.031 0.000 0.982 78 Q CA 1.677 57.522 55.803 0.070 0.000 0.850 78 Q CB -0.465 28.322 28.738 0.082 0.000 0.901 78 Q HN 0.628 nan 8.270 nan 0.000 0.422 79 E N 0.409 120.623 120.200 0.023 0.000 2.110 79 E HA -0.113 4.238 4.350 0.003 0.000 0.193 79 E C 1.873 178.467 176.600 -0.010 0.000 0.988 79 E CA 0.939 57.344 56.400 0.009 0.000 0.804 79 E CB -0.058 29.648 29.700 0.010 0.000 0.745 79 E HN 0.348 nan 8.360 nan 0.000 0.458 80 A N 0.926 123.730 122.820 -0.026 0.000 1.968 80 A HA -0.077 4.244 4.320 0.003 0.000 0.217 80 A C 2.114 179.654 177.584 -0.073 0.000 1.169 80 A CA 0.657 52.664 52.037 -0.051 0.000 0.638 80 A CB -0.429 18.525 19.000 -0.077 0.000 0.812 80 A HN 0.128 nan 8.150 nan 0.000 0.446 81 L N -0.714 120.469 121.223 -0.068 0.000 2.265 81 L HA -0.140 4.201 4.340 0.003 0.000 0.215 81 L C 2.092 178.931 176.870 -0.052 0.000 1.117 81 L CA 0.917 55.715 54.840 -0.070 0.000 0.782 81 L CB -0.204 41.835 42.059 -0.033 0.000 0.914 81 L HN 0.180 nan 8.230 nan 0.000 0.441 82 K N 0.101 120.483 120.400 -0.029 0.000 2.365 82 K HA -0.018 4.304 4.320 0.003 0.000 0.197 82 K C 1.795 178.382 176.600 -0.021 0.000 1.042 82 K CA 0.772 57.048 56.287 -0.017 0.000 0.987 82 K CB 0.139 32.639 32.500 -0.001 0.000 0.779 82 K HN 0.343 nan 8.250 nan 0.000 0.484 83 K N -0.730 119.652 120.400 -0.030 0.000 2.262 83 K HA 0.034 4.356 4.320 0.003 0.000 0.200 83 K C 0.518 177.070 176.600 -0.080 0.000 1.049 83 K CA 0.305 56.585 56.287 -0.010 0.000 0.979 83 K CB 0.422 32.935 32.500 0.022 0.000 0.773 83 K HN -0.018 nan 8.250 nan 0.000 0.474 84 C N 1.494 120.681 119.300 -0.187 0.000 3.102 84 C HA 0.157 4.619 4.460 0.003 0.000 0.363 84 C C 1.403 176.230 174.990 -0.272 0.000 1.048 84 C CA -0.720 58.063 59.018 -0.392 0.000 1.330 84 C CB 0.026 27.316 27.740 -0.751 0.000 1.771 84 C HN 0.518 nan 8.230 nan 0.000 0.526 85 S N 2.916 118.506 115.700 -0.184 0.000 2.423 85 S HA -0.124 4.348 4.470 0.003 0.000 0.231 85 S C 1.168 175.697 174.600 -0.119 0.000 1.014 85 S CA 1.416 59.548 58.200 -0.114 0.000 0.965 85 S CB -0.264 62.898 63.200 -0.064 0.000 0.785 85 S HN 0.823 nan 8.310 nan 0.000 0.495 86 N N 1.402 120.005 118.700 -0.162 0.000 2.521 86 N HA 0.197 4.939 4.740 0.003 0.000 0.188 86 N C 0.173 175.592 175.510 -0.151 0.000 1.146 86 N CA -0.040 52.931 53.050 -0.131 0.000 0.893 86 N CB -0.701 37.717 38.487 -0.115 0.000 0.975 86 N HN 0.377 nan 8.380 nan 0.000 0.451 87 L N 1.275 122.375 121.223 -0.205 0.000 2.573 87 L HA -0.038 4.304 4.340 0.003 0.000 0.290 87 L C 0.051 176.818 176.870 -0.172 0.000 1.247 87 L CA 0.787 55.506 54.840 -0.201 0.000 0.876 87 L CB 0.260 42.181 42.059 -0.230 0.000 1.123 87 L HN 0.056 nan 8.230 nan 0.000 0.505 88 I N 6.310 126.784 120.570 -0.160 0.000 2.460 88 I HA 0.307 4.478 4.170 0.003 0.000 0.277 88 I C -2.273 173.712 176.117 -0.219 0.000 1.057 88 I CA -1.673 59.543 61.300 -0.140 0.000 1.179 88 I CB 0.936 38.898 38.000 -0.063 0.000 1.329 88 I HN 0.500 nan 8.210 nan 0.000 0.478 89 P HA 0.469 nan 4.420 nan 0.000 0.288 89 P C -0.650 176.455 177.300 -0.325 0.000 1.267 89 P CA -0.272 62.462 63.100 -0.611 0.000 0.815 89 P CB 1.184 31.994 31.700 -1.484 0.000 0.989 90 I N 1.971 122.462 120.570 -0.131 0.000 2.512 90 I HA 0.262 4.434 4.170 0.003 0.000 0.287 90 I C 0.187 176.426 176.117 0.203 0.000 1.069 90 I CA -0.810 60.563 61.300 0.121 0.000 1.056 90 I CB 1.560 39.592 38.000 0.053 0.000 1.229 90 I HN 0.392 nan 8.210 nan 0.000 0.429 91 H N 4.948 124.213 119.070 0.324 0.000 2.652 91 H HA 0.166 4.723 4.556 0.003 0.000 0.349 91 H C 0.096 175.559 175.328 0.224 0.000 1.099 91 H CA 0.146 56.345 56.048 0.251 0.000 1.417 91 H CB 1.571 31.491 29.762 0.263 0.000 1.457 91 H HN 0.758 nan 8.280 nan 0.000 0.568 92 T N 1.425 115.983 114.554 0.006 0.000 2.791 92 T HA 0.268 4.619 4.350 0.003 0.000 0.323 92 T C 0.588 175.294 174.700 0.010 0.000 1.082 92 T CA -0.327 61.817 62.100 0.073 0.000 1.084 92 T CB 0.427 69.244 68.868 -0.085 0.000 0.992 92 T HN 0.661 nan 8.240 nan 0.000 0.547 93 A N 1.203 123.722 122.820 -0.502 0.000 2.406 93 A HA 0.586 4.908 4.320 0.003 0.000 0.243 93 A C 0.505 177.904 177.584 -0.308 0.000 1.082 93 A CA -0.229 51.352 52.037 -0.760 0.000 0.786 93 A CB -0.249 17.924 19.000 -1.379 0.000 1.029 93 A HN 1.846 nan 8.150 nan 0.000 0.495 94 V N -1.901 117.925 119.914 -0.148 0.000 2.925 94 V HA 0.723 4.845 4.120 0.003 0.000 0.311 94 V C -0.763 175.367 176.094 0.060 0.000 1.104 94 V CA -0.984 61.350 62.300 0.057 0.000 0.954 94 V CB 1.353 33.296 31.823 0.199 0.000 1.022 94 V HN 0.656 nan 8.190 nan 0.000 0.427 95 F N 1.972 122.076 119.950 0.256 0.000 2.412 95 F HA 0.542 5.071 4.527 0.003 0.000 0.348 95 F C 0.703 176.605 175.800 0.170 0.000 1.102 95 F CA -0.036 58.062 58.000 0.164 0.000 1.196 95 F CB 1.294 40.401 39.000 0.177 0.000 1.144 95 F HN 0.596 nan 8.300 nan 0.000 0.541 96 K N 4.267 124.761 120.400 0.158 0.000 2.201 96 K HA 0.160 4.482 4.320 0.003 0.000 0.278 96 K C -0.050 176.370 176.600 -0.300 0.000 1.027 96 K CA -0.773 55.448 56.287 -0.110 0.000 0.909 96 K CB 0.724 33.152 32.500 -0.121 0.000 1.062 96 K HN 0.553 nan 8.250 nan 0.000 0.465 97 K N 2.846 122.879 120.400 -0.611 0.000 2.513 97 K HA -0.178 4.144 4.320 0.003 0.000 0.275 97 K C 0.550 176.792 176.600 -0.596 0.000 1.025 97 K CA 1.685 57.372 56.287 -1.000 0.000 1.125 97 K CB -0.236 31.450 32.500 -1.356 0.000 0.843 97 K HN 0.931 nan 8.250 nan 0.000 0.486 98 G N 2.901 111.404 108.800 -0.495 0.000 2.199 98 G HA2 -0.250 3.712 3.960 0.003 0.000 0.254 98 G HA3 -0.250 3.712 3.960 0.003 0.000 0.254 98 G C -0.383 174.415 174.900 -0.170 0.000 0.982 98 G CA 0.369 45.295 45.100 -0.289 0.000 0.632 98 G HN 0.664 nan 8.290 nan 0.000 0.529 99 E N 0.372 120.465 120.200 -0.178 0.000 2.207 99 E HA 0.483 4.835 4.350 0.003 0.000 0.270 99 E C -0.455 176.130 176.600 -0.026 0.000 0.927 99 E CA -0.261 56.070 56.400 -0.115 0.000 0.799 99 E CB 1.084 30.566 29.700 -0.363 0.000 1.172 99 E HN 0.269 nan 8.360 nan 0.000 0.404 100 D N 0.864 121.347 120.400 0.137 0.000 2.427 100 D HA 0.109 4.750 4.640 0.003 0.000 0.224 100 D C -0.288 176.259 176.300 0.412 0.000 1.157 100 D CA -0.301 53.838 54.000 0.231 0.000 0.828 100 D CB -0.503 40.407 40.800 0.183 0.000 0.974 100 D HN 0.265 nan 8.370 nan 0.000 0.498 101 F N -1.000 119.081 119.950 0.218 0.000 2.588 101 F HA 0.634 5.162 4.527 0.003 0.000 0.310 101 F C -0.412 175.312 175.800 -0.126 0.000 1.082 101 F CA -2.008 56.000 58.000 0.013 0.000 0.929 101 F CB 1.007 39.908 39.000 -0.166 0.000 1.254 101 F HN -0.056 nan 8.300 nan 0.000 0.455 102 W N 2.722 123.697 121.300 -0.542 0.000 2.253 102 W HA 0.748 5.409 4.660 0.003 0.000 0.348 102 W C -1.388 174.931 176.519 -0.333 0.000 1.229 102 W CA -0.788 56.038 57.345 -0.866 0.000 1.335 102 W CB 0.987 29.669 29.460 -1.297 0.000 1.165 102 W HN 1.026 nan 8.180 nan 0.000 0.631 103 Q N 0.632 120.474 119.800 0.069 0.000 2.575 103 Q HA 0.333 4.675 4.340 0.003 0.000 0.290 103 Q C -2.364 173.543 176.000 -0.156 0.000 0.963 103 Q CA -0.749 55.056 55.803 0.003 0.000 0.783 103 Q CB 2.301 31.012 28.738 -0.044 0.000 1.467 103 Q HN 0.601 nan 8.270 nan 0.000 0.402 104 Y N 1.039 121.303 120.300 -0.059 0.000 2.323 104 Y HA 0.333 4.885 4.550 0.003 0.000 0.331 104 Y C -0.129 175.605 175.900 -0.276 0.000 1.092 104 Y CA -0.412 57.632 58.100 -0.093 0.000 1.150 104 Y CB 1.207 39.683 38.460 0.026 0.000 1.200 104 Y HN 0.514 nan 8.280 nan 0.000 0.472 105 H N 3.001 122.201 119.070 0.215 0.000 2.486 105 H HA 0.159 4.716 4.556 0.003 0.000 0.239 105 H C -0.839 174.554 175.328 0.109 0.000 1.480 105 H CA -0.642 55.462 56.048 0.095 0.000 1.324 105 H CB 0.008 29.749 29.762 -0.034 0.000 1.486 105 H HN 0.697 nan 8.280 nan 0.000 0.544 106 D N 0.477 120.992 120.400 0.192 0.000 2.372 106 D HA 0.123 4.765 4.640 0.003 0.000 0.243 106 D C 1.472 177.850 176.300 0.131 0.000 1.121 106 D CA 0.768 54.862 54.000 0.157 0.000 0.898 106 D CB 1.149 42.002 40.800 0.089 0.000 1.202 106 D HN 0.775 nan 8.370 nan 0.000 0.428 107 G N 0.972 109.863 108.800 0.152 0.000 2.187 107 G HA2 -0.275 3.687 3.960 0.003 0.000 0.261 107 G HA3 -0.275 3.687 3.960 0.003 0.000 0.261 107 G C 0.228 175.127 174.900 -0.001 0.000 1.000 107 G CA 0.516 45.685 45.100 0.115 0.000 0.718 107 G HN 0.567 nan 8.290 nan 0.000 0.519 108 C N -0.806 118.474 119.300 -0.033 0.000 2.562 108 C HA 1.058 5.519 4.460 0.003 0.000 0.332 108 C C 0.799 175.484 174.990 -0.509 0.000 1.201 108 C CA 0.156 59.036 59.018 -0.231 0.000 1.803 108 C CB 1.274 28.929 27.740 -0.142 0.000 2.328 108 C HN 1.799 nan 8.230 nan 0.000 0.500 109 G N 0.458 108.810 108.800 -0.746 0.000 2.350 109 G HA2 0.340 4.302 3.960 0.003 0.000 0.304 109 G HA3 0.340 4.302 3.960 0.003 0.000 0.304 109 G C 0.339 174.797 174.900 -0.737 0.000 1.421 109 G CA 0.253 44.781 45.100 -0.955 0.000 0.934 109 G HN 1.157 nan 8.290 nan 0.000 0.632 110 S N -1.343 114.218 115.700 -0.232 0.000 2.442 110 S HA -0.139 4.332 4.470 0.003 0.000 0.236 110 S C 1.897 176.496 174.600 -0.001 0.000 1.007 110 S CA 2.235 60.422 58.200 -0.022 0.000 0.965 110 S CB -0.592 62.717 63.200 0.181 0.000 0.773 110 S HN 1.518 nan 8.310 nan 0.000 0.504 111 W N 1.546 122.890 121.300 0.074 0.000 2.905 111 W HA 0.525 5.186 4.660 0.003 0.000 0.251 111 W C -0.143 176.399 176.519 0.039 0.000 1.305 111 W CA -0.522 56.853 57.345 0.051 0.000 1.465 111 W CB -0.577 28.911 29.460 0.047 0.000 1.122 111 W HN -0.053 nan 8.180 nan 0.000 0.659 112 V N 3.824 123.365 119.914 -0.622 0.000 2.488 112 V HA -0.026 4.095 4.120 0.003 0.000 0.277 112 V C 1.363 177.358 176.094 -0.164 0.000 1.046 112 V CA -0.303 61.775 62.300 -0.371 0.000 0.986 112 V CB 1.351 32.872 31.823 -0.503 0.000 0.989 112 V HN 0.110 nan 8.190 nan 0.000 0.475 113 Q N 1.855 121.618 119.800 -0.062 0.000 2.020 113 Q HA -0.095 4.247 4.340 0.003 0.000 0.202 113 Q C 1.032 177.005 176.000 -0.045 0.000 0.982 113 Q CA 0.901 56.686 55.803 -0.030 0.000 0.838 113 Q CB -0.398 28.340 28.738 -0.000 0.000 0.899 113 Q HN 0.898 nan 8.270 nan 0.000 0.423 114 D N 1.411 121.782 120.400 -0.049 0.000 2.581 114 D HA -0.084 4.558 4.640 0.003 0.000 0.238 114 D C -1.744 174.518 176.300 -0.063 0.000 1.145 114 D CA -0.929 53.042 54.000 -0.048 0.000 0.866 114 D CB 0.936 41.709 40.800 -0.045 0.000 1.151 114 D HN -0.036 nan 8.370 nan 0.000 0.500 115 P HA -0.027 nan 4.420 nan 0.000 0.223 115 P C 0.918 178.186 177.300 -0.052 0.000 1.151 115 P CA 1.083 64.155 63.100 -0.047 0.000 0.787 115 P CB 0.116 31.799 31.700 -0.030 0.000 0.788 116 A N 0.263 123.054 122.820 -0.048 0.000 1.933 116 A HA -0.149 4.173 4.320 0.003 0.000 0.218 116 A C 1.441 178.984 177.584 -0.068 0.000 1.175 116 A CA 1.363 53.372 52.037 -0.047 0.000 0.628 116 A CB -0.838 18.142 19.000 -0.034 0.000 0.814 116 A HN 0.170 nan 8.150 nan 0.000 0.444 117 K N 1.028 121.374 120.400 -0.089 0.000 2.598 117 K HA 0.241 4.563 4.320 0.003 0.000 0.226 117 K C -0.704 175.786 176.600 -0.183 0.000 1.156 117 K CA -0.179 56.034 56.287 -0.123 0.000 1.122 117 K CB 0.413 32.846 32.500 -0.113 0.000 1.739 117 K HN 0.379 nan 8.250 nan 0.000 0.472 118 Q N 0.693 120.390 119.800 -0.172 0.000 2.445 118 Q HA 0.500 4.841 4.340 0.003 0.000 0.281 118 Q C -0.315 175.551 176.000 -0.222 0.000 1.101 118 Q CA -0.829 54.863 55.803 -0.185 0.000 0.833 118 Q CB 2.259 30.932 28.738 -0.108 0.000 1.416 118 Q HN 0.317 nan 8.270 nan 0.000 0.451 119 I N 1.190 121.635 120.570 -0.208 0.000 2.495 119 I HA 0.146 4.318 4.170 0.003 0.000 0.277 119 I C -0.121 176.023 176.117 0.046 0.000 1.045 119 I CA -0.482 60.649 61.300 -0.282 0.000 1.135 119 I CB 1.418 39.131 38.000 -0.478 0.000 1.241 119 I HN 0.428 nan 8.210 nan 0.000 0.469 120 S N 3.798 119.597 115.700 0.165 0.000 2.548 120 S HA 0.156 4.627 4.470 0.003 0.000 0.277 120 S C 0.996 175.721 174.600 0.208 0.000 1.315 120 S CA -0.703 57.598 58.200 0.168 0.000 1.050 120 S CB 2.120 65.391 63.200 0.118 0.000 0.918 120 S HN 0.454 nan 8.310 nan 0.000 0.497 121 V N 2.295 122.114 119.914 -0.159 0.000 2.626 121 V HA -0.128 3.994 4.120 0.003 0.000 0.252 121 V C 2.355 178.315 176.094 -0.224 0.000 1.067 121 V CA 2.264 64.149 62.300 -0.691 0.000 1.081 121 V CB -0.798 30.414 31.823 -1.018 0.000 0.686 121 V HN 1.088 nan 8.190 nan 0.000 0.468 122 E N -0.544 119.619 120.200 -0.063 0.000 2.077 122 E HA -0.224 4.127 4.350 0.003 0.000 0.193 122 E C 1.231 177.945 176.600 0.191 0.000 0.989 122 E CA 1.580 58.005 56.400 0.041 0.000 0.800 122 E CB 0.001 29.714 29.700 0.022 0.000 0.746 122 E HN 0.616 nan 8.360 nan 0.000 0.452 123 D N -1.017 119.445 120.400 0.103 0.000 2.340 123 D HA 0.118 4.759 4.640 0.003 0.000 0.217 123 D C -0.615 175.517 176.300 -0.281 0.000 1.081 123 D CA 0.298 54.236 54.000 -0.103 0.000 0.842 123 D CB 0.285 40.890 40.800 -0.324 0.000 0.934 123 D HN 0.207 nan 8.370 nan 0.000 0.511 124 H N -0.612 118.685 119.070 0.378 0.000 2.928 124 H HA 0.435 4.993 4.556 0.003 0.000 0.371 124 H C -0.449 175.298 175.328 0.699 0.000 1.186 124 H CA -0.822 55.510 56.048 0.474 0.000 1.134 124 H CB 2.330 32.375 29.762 0.472 0.000 1.824 124 H HN -0.308 nan 8.280 nan 0.000 0.554 125 K N 1.508 122.391 120.400 0.805 0.000 2.427 125 K HA 0.427 4.749 4.320 0.003 0.000 0.252 125 K C -1.109 175.851 176.600 0.600 0.000 0.931 125 K CA -0.739 55.990 56.287 0.736 0.000 0.793 125 K CB 1.963 34.881 32.500 0.697 0.000 1.211 125 K HN 0.350 nan 8.250 nan 0.000 0.426 126 V N 2.551 122.736 119.914 0.452 0.000 2.655 126 V HA 0.015 4.136 4.120 0.003 0.000 0.300 126 V C 0.245 176.460 176.094 0.202 0.000 1.044 126 V CA 0.273 62.688 62.300 0.191 0.000 1.095 126 V CB 1.275 33.131 31.823 0.055 0.000 0.952 126 V HN 0.750 nan 8.190 nan 0.000 0.485 127 S N 5.002 120.686 115.700 -0.027 0.000 2.437 127 S HA 0.501 4.973 4.470 0.003 0.000 0.305 127 S C 0.344 174.718 174.600 -0.377 0.000 1.109 127 S CA -0.784 57.306 58.200 -0.184 0.000 1.099 127 S CB 0.766 63.565 63.200 -0.669 0.000 1.004 127 S HN 0.600 nan 8.310 nan 0.000 0.475 128 L N 4.444 125.541 121.223 -0.210 0.000 2.629 128 L HA 0.238 4.579 4.340 0.003 0.000 0.230 128 L C 2.201 178.819 176.870 -0.420 0.000 1.151 128 L CA 0.136 54.849 54.840 -0.212 0.000 0.924 128 L CB -0.261 41.829 42.059 0.052 0.000 1.137 128 L HN 0.784 nan 8.230 nan 0.000 0.457 129 E N 1.840 121.721 120.200 -0.531 0.000 2.085 129 E HA -0.205 4.146 4.350 0.003 0.000 0.194 129 E C -0.706 175.608 176.600 -0.476 0.000 0.994 129 E CA 1.344 57.508 56.400 -0.392 0.000 0.801 129 E CB -0.493 29.061 29.700 -0.243 0.000 0.743 129 E HN 0.265 nan 8.360 nan 0.000 0.453 130 P HA -0.152 nan 4.420 nan 0.000 0.218 130 P C 0.445 177.368 177.300 -0.629 0.000 1.148 130 P CA 1.392 64.082 63.100 -0.683 0.000 0.822 130 P CB -0.187 30.976 31.700 -0.896 0.000 0.784 131 Y N -0.892 119.144 120.300 -0.439 0.000 2.314 131 Y HA -0.024 4.527 4.550 0.003 0.000 0.293 131 Y C 2.555 178.415 175.900 -0.066 0.000 1.129 131 Y CA 0.542 58.361 58.100 -0.469 0.000 1.201 131 Y CB -0.621 37.212 38.460 -1.045 0.000 0.999 131 Y HN -0.176 nan 8.280 nan 0.000 0.541 132 R N 0.313 120.810 120.500 -0.005 0.000 2.075 132 R HA -0.094 4.248 4.340 0.003 0.000 0.232 132 R C 2.324 178.667 176.300 0.072 0.000 1.126 132 R CA 1.142 57.282 56.100 0.068 0.000 0.963 132 R CB -0.221 30.094 30.300 0.025 0.000 0.858 132 R HN 0.339 nan 8.270 nan 0.000 0.435 133 R N 0.492 121.008 120.500 0.027 0.000 2.080 133 R HA -0.126 4.216 4.340 0.003 0.000 0.236 133 R C 2.130 178.497 176.300 0.112 0.000 1.137 133 R CA 1.260 57.396 56.100 0.061 0.000 0.943 133 R CB -0.162 30.170 30.300 0.053 0.000 0.846 133 R HN 0.192 nan 8.270 nan 0.000 0.431 134 E N 0.361 120.650 120.200 0.148 0.000 2.077 134 E HA -0.169 4.183 4.350 0.003 0.000 0.193 134 E C 1.949 178.742 176.600 0.321 0.000 0.989 134 E CA 1.168 57.735 56.400 0.278 0.000 0.800 134 E CB -0.429 29.468 29.700 0.328 0.000 0.746 134 E HN 0.162 nan 8.360 nan 0.000 0.452 135 S N 0.559 116.462 115.700 0.339 0.000 2.370 135 S HA -0.219 4.253 4.470 0.003 0.000 0.226 135 S C 2.064 176.739 174.600 0.124 0.000 1.033 135 S CA 1.626 59.943 58.200 0.195 0.000 1.011 135 S CB -0.011 63.294 63.200 0.174 0.000 0.852 135 S HN 0.095 nan 8.310 nan 0.000 0.457 136 R N 0.906 121.471 120.500 0.109 0.000 2.096 136 R HA 0.028 4.369 4.340 0.003 0.000 0.235 136 R C 2.299 178.639 176.300 0.065 0.000 1.127 136 R CA 1.678 57.821 56.100 0.071 0.000 0.968 136 R CB -0.192 30.139 30.300 0.052 0.000 0.861 136 R HN 0.417 nan 8.270 nan 0.000 0.440 137 K N -0.386 120.062 120.400 0.081 0.000 2.002 137 K HA -0.095 4.226 4.320 0.003 0.000 0.209 137 K C 2.137 178.740 176.600 0.005 0.000 1.048 137 K CA 1.466 57.784 56.287 0.052 0.000 0.930 137 K CB -0.317 32.231 32.500 0.079 0.000 0.714 137 K HN 0.225 nan 8.250 nan 0.000 0.438 138 A N 1.597 124.436 122.820 0.032 0.000 1.917 138 A HA -0.210 4.112 4.320 0.003 0.000 0.219 138 A C 2.176 179.681 177.584 -0.130 0.000 1.182 138 A CA 1.506 53.476 52.037 -0.112 0.000 0.633 138 A CB -0.669 18.361 19.000 0.050 0.000 0.819 138 A HN 0.251 nan 8.150 nan 0.000 0.448 139 L N -0.503 120.777 121.223 0.096 0.000 2.046 139 L HA -0.136 4.205 4.340 0.003 0.000 0.208 139 L C 2.323 179.255 176.870 0.103 0.000 1.077 139 L CA 2.188 57.147 54.840 0.198 0.000 0.747 139 L CB -0.313 41.823 42.059 0.129 0.000 0.896 139 L HN 0.347 nan 8.230 nan 0.000 0.432 140 K N -0.614 119.803 120.400 0.029 0.000 2.097 140 K HA -0.116 4.205 4.320 0.003 0.000 0.206 140 K C 2.034 178.619 176.600 -0.026 0.000 1.049 140 K CA 1.616 57.910 56.287 0.010 0.000 0.933 140 K CB -0.228 32.273 32.500 0.002 0.000 0.717 140 K HN 0.331 nan 8.250 nan 0.000 0.442 141 I N 0.046 120.548 120.570 -0.114 0.000 2.252 141 I HA -0.254 3.918 4.170 0.003 0.000 0.245 141 I C 1.873 177.911 176.117 -0.132 0.000 1.102 141 I CA 1.429 62.622 61.300 -0.179 0.000 1.385 141 I CB -0.216 37.591 38.000 -0.322 0.000 1.064 141 I HN 0.073 nan 8.210 nan 0.000 0.414 142 F N 0.989 120.937 119.950 -0.003 0.000 2.113 142 F HA -0.165 4.364 4.527 0.003 0.000 0.297 142 F C 2.545 178.342 175.800 -0.005 0.000 1.103 142 F CA 1.135 59.128 58.000 -0.011 0.000 1.248 142 F CB -0.312 38.673 39.000 -0.026 0.000 0.999 142 F HN -0.153 nan 8.300 nan 0.000 0.475 143 K N 0.248 120.761 120.400 0.188 0.000 2.147 143 K HA -0.164 4.158 4.320 0.003 0.000 0.205 143 K C 2.261 178.901 176.600 0.067 0.000 1.049 143 K CA 1.565 57.916 56.287 0.106 0.000 0.936 143 K CB -0.328 32.219 32.500 0.080 0.000 0.722 143 K HN 0.286 nan 8.250 nan 0.000 0.446 144 S N 0.520 116.250 115.700 0.050 0.000 2.383 144 S HA -0.077 4.395 4.470 0.003 0.000 0.227 144 S C 2.073 176.695 174.600 0.036 0.000 1.026 144 S CA 0.968 59.186 58.200 0.030 0.000 0.981 144 S CB -0.022 63.184 63.200 0.009 0.000 0.818 144 S HN 0.263 nan 8.310 nan 0.000 0.472 145 A N -0.661 122.190 122.820 0.053 0.000 2.195 145 A HA 0.480 4.802 4.320 0.003 0.000 0.210 145 A C 0.860 178.481 177.584 0.061 0.000 1.165 145 A CA 0.290 52.360 52.037 0.054 0.000 0.806 145 A CB -0.534 18.503 19.000 0.062 0.000 0.847 145 A HN 0.661 nan 8.150 nan 0.000 0.482 146 C N 0.189 119.530 119.300 0.069 0.000 2.782 146 C HA 0.503 4.964 4.460 0.003 0.000 0.328 146 C C 0.181 175.198 174.990 0.046 0.000 1.145 146 C CA -0.200 58.852 59.018 0.057 0.000 1.358 146 C CB 1.445 29.224 27.740 0.065 0.000 1.841 146 C HN 0.572 nan 8.230 nan 0.000 0.477 147 D N 2.764 123.183 120.400 0.032 0.000 2.349 147 D HA 0.095 4.737 4.640 0.003 0.000 0.215 147 D C 0.081 176.392 176.300 0.020 0.000 1.016 147 D CA 0.338 54.353 54.000 0.025 0.000 0.870 147 D CB 0.215 41.026 40.800 0.019 0.000 0.917 147 D HN 0.339 nan 8.370 nan 0.000 0.524 148 L N 1.124 122.357 121.223 0.017 0.000 2.457 148 L HA 0.414 4.756 4.340 0.003 0.000 0.266 148 L C -1.607 175.267 176.870 0.007 0.000 0.979 148 L CA -0.823 54.022 54.840 0.008 0.000 0.857 148 L CB 1.969 44.026 42.059 -0.002 0.000 1.213 148 L HN -0.211 nan 8.230 nan 0.000 0.418 149 V N 4.284 124.204 119.914 0.009 0.000 2.487 149 V HA 0.479 4.601 4.120 0.003 0.000 0.298 149 V C -0.256 175.837 176.094 -0.001 0.000 1.028 149 V CA -0.654 61.645 62.300 -0.001 0.000 0.860 149 V CB 1.889 33.721 31.823 0.016 0.000 0.991 149 V HN 0.729 nan 8.190 nan 0.000 0.427 150 E N 4.736 124.941 120.200 0.010 0.000 2.134 150 E HA 0.353 4.704 4.350 0.003 0.000 0.278 150 E C -0.116 176.494 176.600 0.016 0.000 0.959 150 E CA -0.805 55.613 56.400 0.030 0.000 0.783 150 E CB 0.984 30.720 29.700 0.060 0.000 1.095 150 E HN 0.584 nan 8.360 nan 0.000 0.399 151 R N 3.947 124.447 120.500 0.000 0.000 2.325 151 R HA 0.174 4.515 4.340 0.003 0.000 0.323 151 R C 0.359 176.657 176.300 -0.003 0.000 1.177 151 R CA 0.313 56.397 56.100 -0.026 0.000 1.018 151 R CB 0.280 30.575 30.300 -0.010 0.000 1.070 151 R HN 0.664 nan 8.270 nan 0.000 0.495 152 A N 2.944 125.748 122.820 -0.025 0.000 1.930 152 A HA -0.006 4.316 4.320 0.003 0.000 0.215 152 A C 0.728 178.312 177.584 0.001 0.000 1.176 152 A CA 1.308 53.356 52.037 0.019 0.000 0.632 152 A CB 0.050 19.048 19.000 -0.003 0.000 0.819 152 A HN 0.752 nan 8.150 nan 0.000 0.445 153 S N -2.985 112.692 115.700 -0.038 0.000 2.724 153 S HA 0.392 4.864 4.470 0.003 0.000 0.278 153 S C 0.634 175.217 174.600 -0.027 0.000 1.190 153 S CA 0.114 58.309 58.200 -0.007 0.000 0.860 153 S CB -0.178 63.023 63.200 0.001 0.000 1.206 153 S HN 0.380 nan 8.310 nan 0.000 0.507 154 I N 1.079 121.660 120.570 0.018 0.000 2.454 154 I HA -0.063 4.109 4.170 0.003 0.000 0.254 154 I C 0.698 176.750 176.117 -0.108 0.000 1.156 154 I CA 2.212 63.542 61.300 0.050 0.000 1.433 154 I CB -0.125 38.003 38.000 0.213 0.000 1.082 154 I HN 0.810 nan 8.210 nan 0.000 0.432 155 D N -0.546 119.720 120.400 -0.223 0.000 2.650 155 D HA 0.172 4.814 4.640 0.003 0.000 0.265 155 D C -0.235 175.845 176.300 -0.366 0.000 1.339 155 D CA -0.232 53.466 54.000 -0.504 0.000 0.816 155 D CB -0.063 40.272 40.800 -0.776 0.000 1.091 155 D HN 0.314 nan 8.370 nan 0.000 0.483 156 E N -0.106 119.911 120.200 -0.306 0.000 2.293 156 E HA 0.550 4.901 4.350 0.003 0.000 0.270 156 E C -0.812 175.503 176.600 -0.475 0.000 0.879 156 E CA -1.210 54.928 56.400 -0.437 0.000 0.756 156 E CB 3.101 32.600 29.700 -0.334 0.000 1.208 156 E HN 0.108 nan 8.360 nan 0.000 0.428 157 V N -0.990 118.497 119.914 -0.713 0.000 3.078 157 V HA 0.658 4.779 4.120 0.003 0.000 0.311 157 V C -1.122 174.545 176.094 -0.712 0.000 1.138 157 V CA -0.949 60.983 62.300 -0.614 0.000 1.007 157 V CB 1.299 32.678 31.823 -0.740 0.000 1.045 157 V HN 0.542 nan 8.190 nan 0.000 0.432 158 F N 2.014 121.803 119.950 -0.267 0.000 2.458 158 F HA 0.799 5.328 4.527 0.004 0.000 0.330 158 F C -0.028 175.653 175.800 -0.199 0.000 1.082 158 F CA -0.704 57.188 58.000 -0.181 0.000 0.995 158 F CB 1.912 40.840 39.000 -0.121 0.000 1.170 158 F HN 0.344 nan 8.300 nan 0.000 0.478 159 L N 2.217 123.464 121.223 0.040 0.000 2.362 159 L HA 0.381 4.722 4.340 0.003 0.000 0.275 159 L C -1.113 175.774 176.870 0.028 0.000 0.998 159 L CA -0.924 53.913 54.840 -0.004 0.000 0.820 159 L CB 1.860 43.894 42.059 -0.042 0.000 1.270 159 L HN 0.454 nan 8.230 nan 0.000 0.415 160 D N 3.239 123.647 120.400 0.013 0.000 2.396 160 D HA 0.186 4.827 4.640 0.003 0.000 0.225 160 D C 0.327 176.633 176.300 0.010 0.000 1.121 160 D CA -0.361 53.645 54.000 0.009 0.000 0.853 160 D CB 1.380 42.181 40.800 0.001 0.000 1.043 160 D HN 0.228 nan 8.370 nan 0.000 0.500 161 L N 3.852 125.081 121.223 0.010 0.000 2.591 161 L HA 0.230 4.572 4.340 0.003 0.000 0.228 161 L C 2.260 179.136 176.870 0.010 0.000 1.133 161 L CA 0.343 55.190 54.840 0.011 0.000 0.880 161 L CB -1.011 41.053 42.059 0.008 0.000 1.033 161 L HN 0.573 nan 8.230 nan 0.000 0.450 162 G N 0.483 109.285 108.800 0.004 0.000 2.631 162 G HA2 -0.375 3.587 3.960 0.003 0.000 0.219 162 G HA3 -0.375 3.587 3.960 0.003 0.000 0.219 162 G C 1.832 176.754 174.900 0.037 0.000 1.214 162 G CA 0.827 45.928 45.100 0.001 0.000 0.785 162 G HN 0.230 nan 8.290 nan 0.000 0.596 163 R N 0.289 120.807 120.500 0.030 0.000 2.083 163 R HA 0.049 4.391 4.340 0.003 0.000 0.237 163 R C 2.702 179.063 176.300 0.102 0.000 1.137 163 R CA 1.104 57.244 56.100 0.066 0.000 0.951 163 R CB -0.844 29.479 30.300 0.038 0.000 0.851 163 R HN 0.535 nan 8.270 nan 0.000 0.434 164 I N -0.589 120.015 120.570 0.058 0.000 2.226 164 I HA -0.379 3.792 4.170 0.003 0.000 0.245 164 I C 2.155 178.289 176.117 0.029 0.000 1.100 164 I CA 1.205 62.529 61.300 0.040 0.000 1.374 164 I CB -0.329 37.682 38.000 0.020 0.000 1.057 164 I HN 0.206 nan 8.210 nan 0.000 0.413 165 C N 0.274 119.590 119.300 0.026 0.000 2.436 165 C HA -0.212 4.249 4.460 0.003 0.000 0.277 165 C C 2.767 177.758 174.990 0.002 0.000 1.241 165 C CA 0.692 59.705 59.018 -0.008 0.000 1.721 165 C CB -0.988 26.746 27.740 -0.010 0.000 2.043 165 C HN 0.529 nan 8.230 nan 0.000 0.472 166 F N 2.521 122.416 119.950 -0.092 0.000 2.069 166 F HA -0.157 4.372 4.527 0.004 0.000 0.298 166 F C 2.239 178.008 175.800 -0.051 0.000 1.113 166 F CA 2.004 59.933 58.000 -0.118 0.000 1.214 166 F CB -0.545 38.386 39.000 -0.116 0.000 0.978 166 F HN 0.224 nan 8.300 nan 0.000 0.474 167 N N 0.238 119.037 118.700 0.165 0.000 2.223 167 N HA -0.220 4.522 4.740 0.003 0.000 0.185 167 N C 1.969 177.521 175.510 0.069 0.000 1.016 167 N CA 1.650 54.802 53.050 0.170 0.000 0.863 167 N CB -0.539 38.056 38.487 0.180 0.000 0.983 167 N HN 0.451 nan 8.380 nan 0.000 0.429 168 M N 0.048 119.636 119.600 -0.020 0.000 2.156 168 M HA -0.066 4.416 4.480 0.003 0.000 0.264 168 M C 1.978 178.199 176.300 -0.132 0.000 1.067 168 M CA 0.977 56.236 55.300 -0.068 0.000 1.131 168 M CB 0.008 32.534 32.600 -0.123 0.000 1.368 168 M HN 0.056 nan 8.290 nan 0.000 0.416 169 L N 0.676 121.777 121.223 -0.203 0.000 1.989 169 L HA -0.242 4.099 4.340 0.003 0.000 0.211 169 L C 2.160 178.831 176.870 -0.332 0.000 1.071 169 L CA 1.867 56.549 54.840 -0.263 0.000 0.749 169 L CB -0.342 41.509 42.059 -0.346 0.000 0.890 169 L HN 0.360 nan 8.230 nan 0.000 0.431 170 M N -2.283 117.029 119.600 -0.480 0.000 2.394 170 M HA 0.037 4.519 4.480 0.003 0.000 0.266 170 M C 1.381 177.283 176.300 -0.662 0.000 1.098 170 M CA 1.332 56.226 55.300 -0.676 0.000 1.149 170 M CB -0.493 31.484 32.600 -1.039 0.000 1.369 170 M HN 0.218 nan 8.290 nan 0.000 0.450 171 F N -1.024 118.865 119.950 -0.101 0.000 2.798 171 F HA 0.216 4.745 4.527 0.003 0.000 0.328 171 F C 0.566 176.361 175.800 -0.009 0.000 1.098 171 F CA -1.097 56.891 58.000 -0.019 0.000 1.172 171 F CB 0.438 39.447 39.000 0.015 0.000 1.072 171 F HN -0.058 nan 8.300 nan 0.000 0.555 172 D N 1.234 121.699 120.400 0.109 0.000 2.352 172 D HA 0.047 4.688 4.640 0.003 0.000 0.245 172 D C 0.508 176.859 176.300 0.086 0.000 1.224 172 D CA 0.360 54.413 54.000 0.089 0.000 0.879 172 D CB 0.428 41.252 40.800 0.040 0.000 1.057 172 D HN 0.101 nan 8.370 nan 0.000 0.491 173 N N 3.034 121.790 118.700 0.093 0.000 2.353 173 N HA -0.045 4.697 4.740 0.003 0.000 0.185 173 N C 1.038 176.596 175.510 0.079 0.000 1.098 173 N CA 0.057 53.153 53.050 0.078 0.000 0.872 173 N CB 0.566 39.095 38.487 0.070 0.000 0.970 173 N HN 0.537 nan 8.380 nan 0.000 0.467 174 E N 0.188 120.446 120.200 0.096 0.000 2.051 174 E HA -0.096 4.256 4.350 0.003 0.000 0.189 174 E C 0.327 176.990 176.600 0.105 0.000 0.979 174 E CA 0.250 56.703 56.400 0.088 0.000 0.803 174 E CB -0.460 29.295 29.700 0.092 0.000 0.761 174 E HN 0.309 nan 8.360 nan 0.000 0.451 175 Y N 2.466 122.769 120.300 0.005 0.000 2.712 175 Y HA -0.086 4.466 4.550 0.003 0.000 0.333 175 Y C 0.183 176.079 175.900 -0.006 0.000 1.225 175 Y CA 0.507 58.606 58.100 -0.002 0.000 1.499 175 Y CB 0.379 38.834 38.460 -0.008 0.000 1.288 175 Y HN -0.132 nan 8.280 nan 0.000 0.575 176 E N 5.702 125.602 120.200 -0.500 0.000 2.133 176 E HA 0.138 4.490 4.350 0.003 0.000 0.274 176 E C 0.077 176.410 176.600 -0.445 0.000 0.930 176 E CA -0.435 55.758 56.400 -0.345 0.000 0.770 176 E CB 1.399 30.946 29.700 -0.255 0.000 1.104 176 E HN 0.672 nan 8.360 nan 0.000 0.403 177 L N 2.369 123.497 121.223 -0.158 0.000 2.072 177 L HA -0.041 4.300 4.340 0.003 0.000 0.205 177 L C 1.212 178.031 176.870 -0.085 0.000 1.079 177 L CA 1.499 56.297 54.840 -0.069 0.000 0.752 177 L CB -0.050 42.016 42.059 0.011 0.000 0.906 177 L HN 0.700 nan 8.230 nan 0.000 0.436 178 T N -5.326 109.180 114.554 -0.081 0.000 2.671 178 T HA 0.548 4.900 4.350 0.003 0.000 0.300 178 T C 0.128 174.791 174.700 -0.062 0.000 1.238 178 T CA -0.416 61.646 62.100 -0.063 0.000 1.020 178 T CB 0.527 69.374 68.868 -0.036 0.000 1.503 178 T HN 0.073 nan 8.240 nan 0.000 0.497 179 G N -0.755 108.017 108.800 -0.047 0.000 2.353 179 G HA2 0.389 4.351 3.960 0.003 0.000 0.239 179 G HA3 0.389 4.351 3.960 0.003 0.000 0.239 179 G C 0.881 175.763 174.900 -0.030 0.000 1.295 179 G CA 0.769 45.846 45.100 -0.038 0.000 0.884 179 G HN 2.029 nan 8.290 nan 0.000 0.537 180 D N -0.868 119.517 120.400 -0.026 0.000 2.882 180 D HA -0.088 4.553 4.640 0.003 0.000 0.229 180 D C 0.250 176.540 176.300 -0.016 0.000 1.167 180 D CA 1.492 55.481 54.000 -0.018 0.000 0.759 180 D CB -1.545 39.247 40.800 -0.013 0.000 1.088 180 D HN 1.022 nan 8.370 nan 0.000 0.425 181 L N -1.323 119.886 121.223 -0.023 0.000 2.464 181 L HA 0.711 5.053 4.340 0.003 0.000 0.266 181 L C -0.708 176.151 176.870 -0.018 0.000 0.965 181 L CA -1.219 53.611 54.840 -0.016 0.000 0.833 181 L CB 1.972 44.023 42.059 -0.014 0.000 1.296 181 L HN 0.258 nan 8.230 nan 0.000 0.405 182 K N 4.178 124.580 120.400 0.003 0.000 2.395 182 K HA 0.449 4.771 4.320 0.003 0.000 0.247 182 K C 0.523 177.154 176.600 0.052 0.000 0.973 182 K CA -0.876 55.424 56.287 0.023 0.000 0.828 182 K CB 2.539 35.052 32.500 0.022 0.000 1.272 182 K HN 0.573 nan 8.250 nan 0.000 0.439 183 L N 1.811 123.093 121.223 0.097 0.000 2.046 183 L HA -0.238 4.104 4.340 0.003 0.000 0.208 183 L C 2.453 179.351 176.870 0.047 0.000 1.077 183 L CA 1.770 56.666 54.840 0.093 0.000 0.747 183 L CB -0.277 41.855 42.059 0.121 0.000 0.896 183 L HN 0.673 nan 8.230 nan 0.000 0.432 184 K N -0.816 119.609 120.400 0.041 0.000 2.097 184 K HA -0.197 4.124 4.320 0.003 0.000 0.206 184 K C 1.251 177.864 176.600 0.020 0.000 1.049 184 K CA 1.797 58.096 56.287 0.020 0.000 0.933 184 K CB -0.294 32.221 32.500 0.025 0.000 0.717 184 K HN 0.297 nan 8.250 nan 0.000 0.442 185 D N 1.270 121.685 120.400 0.025 0.000 2.183 185 D HA -0.009 4.633 4.640 0.003 0.000 0.205 185 D C 2.012 178.327 176.300 0.026 0.000 0.962 185 D CA 1.291 55.304 54.000 0.023 0.000 0.849 185 D CB -0.042 40.769 40.800 0.019 0.000 0.978 185 D HN 0.412 nan 8.370 nan 0.000 0.488 186 A N 0.381 123.219 122.820 0.030 0.000 2.014 186 A HA 0.025 4.347 4.320 0.003 0.000 0.218 186 A C 1.916 179.528 177.584 0.048 0.000 1.163 186 A CA 0.646 52.702 52.037 0.031 0.000 0.652 186 A CB -0.249 18.768 19.000 0.029 0.000 0.808 186 A HN 0.186 nan 8.150 nan 0.000 0.449 187 L N 0.185 121.439 121.223 0.053 0.000 3.066 187 L HA 0.072 4.414 4.340 0.003 0.000 0.265 187 L C 1.752 178.652 176.870 0.049 0.000 1.232 187 L CA 0.373 55.260 54.840 0.078 0.000 1.031 187 L CB 0.327 42.422 42.059 0.060 0.000 1.379 187 L HN 0.385 nan 8.230 nan 0.000 0.563 188 S N -0.467 115.258 115.700 0.041 0.000 2.387 188 S HA -0.236 4.235 4.470 0.003 0.000 0.230 188 S C 1.752 176.382 174.600 0.050 0.000 1.035 188 S CA 1.589 59.808 58.200 0.033 0.000 1.014 188 S CB -0.340 62.879 63.200 0.032 0.000 0.836 188 S HN 0.569 nan 8.310 nan 0.000 0.466 189 N N 2.011 120.756 118.700 0.076 0.000 2.006 189 N HA -0.073 4.669 4.740 0.003 0.000 0.196 189 N C 1.734 177.312 175.510 0.115 0.000 1.057 189 N CA 1.891 55.001 53.050 0.101 0.000 0.853 189 N CB -0.514 38.046 38.487 0.123 0.000 1.051 189 N HN 0.493 nan 8.380 nan 0.000 0.423 190 I N 0.955 121.588 120.570 0.106 0.000 2.361 190 I HA -0.216 3.956 4.170 0.003 0.000 0.251 190 I C 2.555 178.709 176.117 0.061 0.000 1.133 190 I CA 0.907 62.230 61.300 0.038 0.000 1.413 190 I CB -0.013 37.838 38.000 -0.249 0.000 1.073 190 I HN 0.186 nan 8.210 nan 0.000 0.424 191 R N 0.323 120.820 120.500 -0.004 0.000 2.066 191 R HA -0.165 4.177 4.340 0.003 0.000 0.232 191 R C 2.113 178.437 176.300 0.039 0.000 1.131 191 R CA 1.694 57.772 56.100 -0.038 0.000 0.955 191 R CB -0.363 29.874 30.300 -0.106 0.000 0.851 191 R HN 0.464 nan 8.270 nan 0.000 0.432 192 E N 0.284 120.513 120.200 0.047 0.000 2.153 192 E HA -0.174 4.178 4.350 0.003 0.000 0.194 192 E C 1.884 178.535 176.600 0.085 0.000 0.988 192 E CA 1.108 57.539 56.400 0.052 0.000 0.811 192 E CB -0.023 29.706 29.700 0.048 0.000 0.746 192 E HN 0.354 nan 8.360 nan 0.000 0.466 193 A N 0.624 123.537 122.820 0.155 0.000 1.929 193 A HA -0.126 4.196 4.320 0.003 0.000 0.216 193 A C 1.875 179.565 177.584 0.176 0.000 1.176 193 A CA 0.680 52.836 52.037 0.197 0.000 0.628 193 A CB -0.434 18.773 19.000 0.345 0.000 0.816 193 A HN 0.320 nan 8.150 nan 0.000 0.444 194 F N 0.617 120.608 119.950 0.067 0.000 2.128 194 F HA -0.017 4.512 4.527 0.002 0.000 0.295 194 F C 1.860 177.717 175.800 0.095 0.000 1.100 194 F CA 1.249 59.273 58.000 0.040 0.000 1.260 194 F CB -0.311 38.736 39.000 0.080 0.000 1.009 194 F HN 0.148 nan 8.300 nan 0.000 0.476 195 I N 0.362 120.844 120.570 -0.147 0.000 2.226 195 I HA -0.209 3.963 4.170 0.003 0.000 0.245 195 I C 2.768 178.786 176.117 -0.165 0.000 1.100 195 I CA 1.370 62.540 61.300 -0.217 0.000 1.374 195 I CB -1.322 36.632 38.000 -0.076 0.000 1.057 195 I HN 0.305 nan 8.210 nan 0.000 0.413 196 G N 0.280 109.030 108.800 -0.082 0.000 2.503 196 G HA2 -0.245 3.717 3.960 0.003 0.000 0.221 196 G HA3 -0.245 3.717 3.960 0.003 0.000 0.221 196 G C 1.531 176.334 174.900 -0.162 0.000 1.131 196 G CA 1.065 46.116 45.100 -0.081 0.000 0.756 196 G HN 0.640 nan 8.290 nan 0.000 0.572 197 G N -0.348 108.312 108.800 -0.233 0.000 2.175 197 G HA2 -0.343 3.619 3.960 0.003 0.000 0.265 197 G HA3 -0.343 3.619 3.960 0.003 0.000 0.265 197 G C 0.792 175.314 174.900 -0.630 0.000 0.979 197 G CA 0.850 45.647 45.100 -0.506 0.000 0.663 197 G HN 0.645 nan 8.290 nan 0.000 0.533 198 N N -0.581 117.885 118.700 -0.390 0.000 2.322 198 N HA 0.294 5.036 4.740 0.003 0.000 0.194 198 N C 0.569 175.929 175.510 -0.250 0.000 1.126 198 N CA 0.056 52.947 53.050 -0.266 0.000 0.845 198 N CB 0.091 38.509 38.487 -0.115 0.000 0.976 198 N HN 0.765 nan 8.380 nan 0.000 0.475 199 Y N -0.146 119.970 120.300 -0.306 0.000 2.307 199 Y HA 0.410 4.961 4.550 0.002 0.000 0.324 199 Y C 0.140 175.898 175.900 -0.237 0.000 1.238 199 Y CA -1.923 55.972 58.100 -0.342 0.000 1.280 199 Y CB 0.356 38.273 38.460 -0.904 0.000 1.248 199 Y HN -0.130 nan 8.280 nan 0.000 0.508 200 D N 2.683 123.102 120.400 0.033 0.000 2.264 200 D HA 0.089 4.731 4.640 0.003 0.000 0.249 200 D C 0.999 177.429 176.300 0.218 0.000 1.070 200 D CA -0.446 53.587 54.000 0.054 0.000 0.912 200 D CB 0.946 41.791 40.800 0.076 0.000 1.193 200 D HN 0.742 nan 8.370 nan 0.000 0.427 201 I N 0.795 121.481 120.570 0.193 0.000 2.394 201 I HA -0.084 4.088 4.170 0.003 0.000 0.251 201 I C 0.899 177.177 176.117 0.267 0.000 1.136 201 I CA 0.770 62.251 61.300 0.303 0.000 1.425 201 I CB -0.239 37.892 38.000 0.219 0.000 1.079 201 I HN 0.261 nan 8.210 nan 0.000 0.425 202 N N 1.537 120.347 118.700 0.184 0.000 2.461 202 N HA 0.053 4.794 4.740 0.003 0.000 0.188 202 N C 0.148 175.773 175.510 0.192 0.000 1.134 202 N CA 0.133 53.271 53.050 0.146 0.000 0.878 202 N CB 0.136 38.688 38.487 0.108 0.000 0.972 202 N HN 0.359 nan 8.380 nan 0.000 0.456 203 S N 0.620 116.485 115.700 0.276 0.000 2.549 203 S HA 0.071 4.543 4.470 0.003 0.000 0.283 203 S C 0.329 175.139 174.600 0.350 0.000 1.320 203 S CA -0.312 58.094 58.200 0.343 0.000 1.058 203 S CB 0.820 64.250 63.200 0.383 0.000 0.882 203 S HN 0.220 nan 8.310 nan 0.000 0.498 204 H N 1.270 120.448 119.070 0.180 0.000 2.757 204 H HA 0.171 4.728 4.556 0.003 0.000 0.370 204 H C 0.249 175.602 175.328 0.042 0.000 1.172 204 H CA 0.063 56.165 56.048 0.090 0.000 1.426 204 H CB 0.413 30.211 29.762 0.060 0.000 1.438 204 H HN 0.377 nan 8.280 nan 0.000 0.612 205 L N 3.289 124.482 121.223 -0.049 0.000 2.439 205 L HA 0.202 4.543 4.340 0.003 0.000 0.261 205 L C -1.778 175.137 176.870 0.074 0.000 1.153 205 L CA -1.912 52.751 54.840 -0.295 0.000 0.808 205 L CB 0.644 42.393 42.059 -0.518 0.000 1.126 205 L HN 0.419 nan 8.230 nan 0.000 0.460 206 P HA 0.075 nan 4.420 nan 0.000 0.272 206 P C -0.624 176.872 177.300 0.327 0.000 1.230 206 P CA -0.379 62.853 63.100 0.221 0.000 0.788 206 P CB 0.719 32.552 31.700 0.222 0.000 0.949 207 L N 2.174 123.513 121.223 0.195 0.000 2.485 207 L HA 0.080 4.422 4.340 0.003 0.000 0.275 207 L C 1.326 178.214 176.870 0.030 0.000 1.207 207 L CA -0.443 54.453 54.840 0.092 0.000 0.855 207 L CB -0.223 41.851 42.059 0.025 0.000 1.114 207 L HN 0.363 nan 8.230 nan 0.000 0.485 208 I N 1.748 122.138 120.570 -0.300 0.000 2.932 208 I HA 0.104 4.276 4.170 0.003 0.000 0.295 208 I C -2.119 173.853 176.117 -0.241 0.000 1.227 208 I CA -1.442 59.491 61.300 -0.611 0.000 1.429 208 I CB -0.332 37.110 38.000 -0.930 0.000 1.339 208 I HN 0.353 nan 8.210 nan 0.000 0.589 209 P HA 0.199 nan 4.420 nan 0.000 0.286 209 P C 0.118 177.365 177.300 -0.088 0.000 1.269 209 P CA -0.238 62.825 63.100 -0.062 0.000 0.787 209 P CB 1.412 33.114 31.700 0.004 0.000 0.920 210 E N 3.010 123.175 120.200 -0.060 0.000 2.136 210 E HA -0.263 4.088 4.350 0.003 0.000 0.202 210 E C 1.361 177.931 176.600 -0.050 0.000 1.019 210 E CA 1.842 58.209 56.400 -0.055 0.000 0.819 210 E CB -0.359 29.322 29.700 -0.032 0.000 0.739 210 E HN 0.387 nan 8.360 nan 0.000 0.458 211 K N -0.580 119.799 120.400 -0.035 0.000 2.280 211 K HA -0.139 4.182 4.320 0.003 0.000 0.202 211 K C 1.849 178.428 176.600 -0.035 0.000 1.047 211 K CA 0.808 57.080 56.287 -0.025 0.000 0.942 211 K CB -0.141 32.354 32.500 -0.008 0.000 0.739 211 K HN 0.180 nan 8.250 nan 0.000 0.457 212 I N 1.704 122.235 120.570 -0.065 0.000 2.546 212 I HA -0.176 3.995 4.170 0.003 0.000 0.255 212 I C 1.360 177.422 176.117 -0.092 0.000 1.163 212 I CA 1.372 62.620 61.300 -0.086 0.000 1.457 212 I CB -0.022 37.878 38.000 -0.165 0.000 1.092 212 I HN -0.036 nan 8.210 nan 0.000 0.434 213 K N 0.093 120.440 120.400 -0.088 0.000 2.281 213 K HA -0.091 4.231 4.320 0.003 0.000 0.203 213 K C 1.704 178.281 176.600 -0.038 0.000 1.046 213 K CA 1.424 57.671 56.287 -0.067 0.000 0.938 213 K CB -0.242 32.223 32.500 -0.057 0.000 0.737 213 K HN 0.398 nan 8.250 nan 0.000 0.458 214 S N 0.883 116.565 115.700 -0.031 0.000 2.660 214 S HA -0.013 4.459 4.470 0.003 0.000 0.228 214 S C 0.409 175.001 174.600 -0.014 0.000 0.966 214 S CA -0.129 58.062 58.200 -0.016 0.000 0.940 214 S CB -0.248 62.944 63.200 -0.013 0.000 0.773 214 S HN 0.110 nan 8.310 nan 0.000 0.535 215 L N 3.045 124.247 121.223 -0.035 0.000 2.319 215 L HA 0.332 4.674 4.340 0.003 0.000 0.280 215 L C -0.255 176.568 176.870 -0.078 0.000 1.099 215 L CA -0.046 54.767 54.840 -0.044 0.000 0.828 215 L CB 0.358 42.357 42.059 -0.099 0.000 1.150 215 L HN -0.108 nan 8.230 nan 0.000 0.442 216 K N 5.718 126.101 120.400 -0.030 0.000 2.227 216 K HA 0.239 4.561 4.320 0.003 0.000 0.280 216 K C -0.567 175.995 176.600 -0.063 0.000 1.041 216 K CA -0.263 56.026 56.287 0.004 0.000 0.905 216 K CB 0.508 33.038 32.500 0.051 0.000 1.068 216 K HN 0.396 nan 8.250 nan 0.000 0.470 217 F N 1.436 121.402 119.950 0.026 0.000 2.572 217 F HA -0.044 4.485 4.527 0.003 0.000 0.370 217 F C 1.304 177.122 175.800 0.031 0.000 1.103 217 F CA 0.197 58.211 58.000 0.022 0.000 1.286 217 F CB 0.527 39.534 39.000 0.012 0.000 1.105 217 F HN 0.412 nan 8.300 nan 0.000 0.583 218 E N 2.195 122.525 120.200 0.217 0.000 2.174 218 E HA 0.557 4.909 4.350 0.003 0.000 0.282 218 E C 0.193 176.879 176.600 0.143 0.000 0.992 218 E CA 0.318 56.807 56.400 0.147 0.000 0.803 218 E CB 0.931 30.695 29.700 0.105 0.000 1.090 218 E HN 0.790 nan 8.360 nan 0.000 0.396 219 G N 3.917 112.782 108.800 0.108 0.000 2.582 219 G HA2 -0.180 3.782 3.960 0.003 0.000 0.222 219 G HA3 -0.180 3.782 3.960 0.003 0.000 0.222 219 G C -1.191 173.751 174.900 0.070 0.000 1.311 219 G CA -0.489 44.660 45.100 0.082 0.000 0.915 219 G HN 0.575 nan 8.290 nan 0.000 0.528 220 D N 0.022 120.458 120.400 0.059 0.000 2.313 220 D HA 0.469 5.111 4.640 0.003 0.000 0.239 220 D C 0.384 176.686 176.300 0.003 0.000 1.142 220 D CA -0.099 53.932 54.000 0.051 0.000 0.847 220 D CB 1.722 42.583 40.800 0.101 0.000 1.082 220 D HN 0.410 nan 8.370 nan 0.000 0.480 221 V N 3.721 123.595 119.914 -0.067 0.000 2.432 221 V HA 0.101 4.223 4.120 0.003 0.000 0.271 221 V C -0.049 176.005 176.094 -0.067 0.000 1.046 221 V CA -0.674 61.517 62.300 -0.181 0.000 0.945 221 V CB 0.399 31.996 31.823 -0.377 0.000 0.992 221 V HN 0.481 nan 8.190 nan 0.000 0.471 222 F N 7.449 127.288 119.950 -0.185 0.000 2.566 222 F HA 0.359 4.888 4.527 0.003 0.000 0.349 222 F C 0.625 176.375 175.800 -0.084 0.000 1.245 222 F CA -0.703 57.228 58.000 -0.115 0.000 1.169 222 F CB 0.013 38.928 39.000 -0.141 0.000 1.470 222 F HN 0.659 nan 8.300 nan 0.000 0.634 223 N N 6.645 125.112 118.700 -0.389 0.000 2.776 223 N HA 0.298 5.040 4.740 0.003 0.000 0.245 223 N C -2.319 172.929 175.510 -0.437 0.000 1.121 223 N CA -2.374 50.444 53.050 -0.386 0.000 0.852 223 N CB 0.836 39.213 38.487 -0.184 0.000 1.142 223 N HN 0.215 nan 8.380 nan 0.000 0.514 224 P HA -0.188 nan 4.420 nan 0.000 0.217 224 P C 0.663 177.848 177.300 -0.192 0.000 1.158 224 P CA 1.464 64.346 63.100 -0.365 0.000 0.887 224 P CB 0.352 31.871 31.700 -0.302 0.000 0.792 225 E N -1.030 119.076 120.200 -0.156 0.000 2.526 225 E HA 0.066 4.418 4.350 0.003 0.000 0.198 225 E C 1.192 177.748 176.600 -0.074 0.000 1.091 225 E CA 0.744 57.093 56.400 -0.085 0.000 0.880 225 E CB -1.014 28.654 29.700 -0.053 0.000 0.873 225 E HN 0.310 nan 8.360 nan 0.000 0.527 226 G N 2.838 111.582 108.800 -0.093 0.000 2.395 226 G HA2 -0.365 3.597 3.960 0.003 0.000 0.300 226 G HA3 -0.365 3.597 3.960 0.003 0.000 0.300 226 G C 0.160 175.030 174.900 -0.050 0.000 0.998 226 G CA 0.465 45.523 45.100 -0.069 0.000 1.046 226 G HN 0.238 nan 8.290 nan 0.000 0.513 227 R N -0.205 120.263 120.500 -0.053 0.000 2.827 227 R HA 0.272 4.614 4.340 0.003 0.000 0.269 227 R C -0.041 176.245 176.300 -0.024 0.000 1.048 227 R CA -0.084 55.997 56.100 -0.032 0.000 1.173 227 R CB 0.294 30.578 30.300 -0.026 0.000 1.070 227 R HN 0.330 nan 8.270 nan 0.000 0.498 228 D N 1.150 121.543 120.400 -0.010 0.000 2.382 228 D HA 0.024 4.665 4.640 0.003 0.000 0.245 228 D C 1.251 177.565 176.300 0.023 0.000 1.120 228 D CA -0.096 53.905 54.000 0.002 0.000 0.890 228 D CB 0.661 41.460 40.800 -0.001 0.000 1.201 228 D HN 0.314 nan 8.370 nan 0.000 0.433 229 L N 0.896 122.151 121.223 0.053 0.000 1.976 229 L HA -0.033 4.309 4.340 0.003 0.000 0.209 229 L C 0.931 177.931 176.870 0.217 0.000 1.071 229 L CA 1.081 56.005 54.840 0.140 0.000 0.746 229 L CB -0.216 41.970 42.059 0.211 0.000 0.890 229 L HN 0.382 nan 8.230 nan 0.000 0.432 230 I N 0.056 120.699 120.570 0.121 0.000 2.371 230 I HA 0.065 4.237 4.170 0.003 0.000 0.282 230 I C 0.836 176.934 176.117 -0.031 0.000 1.031 230 I CA -0.085 61.240 61.300 0.041 0.000 1.180 230 I CB 1.397 39.373 38.000 -0.041 0.000 1.336 230 I HN 0.157 nan 8.210 nan 0.000 0.467 231 T N -0.528 114.011 114.554 -0.025 0.000 2.969 231 T HA 0.221 4.572 4.350 0.003 0.000 0.250 231 T C 0.344 174.979 174.700 -0.108 0.000 1.021 231 T CA 0.134 62.199 62.100 -0.058 0.000 1.003 231 T CB 0.501 69.358 68.868 -0.019 0.000 1.040 231 T HN 0.413 nan 8.240 nan 0.000 0.492 232 D N -1.754 118.588 120.400 -0.097 0.000 2.752 232 D HA 0.388 5.030 4.640 0.003 0.000 0.313 232 D C -0.623 175.587 176.300 -0.149 0.000 1.225 232 D CA -0.980 52.952 54.000 -0.114 0.000 0.976 232 D CB 0.539 41.419 40.800 0.133 0.000 1.443 232 D HN 0.041 nan 8.370 nan 0.000 0.515 233 W N 0.510 121.864 121.300 0.089 0.000 2.402 233 W HA -0.084 4.578 4.660 0.003 0.000 0.286 233 W C 1.963 178.393 176.519 -0.149 0.000 1.221 233 W CA 1.064 58.372 57.345 -0.062 0.000 1.257 233 W CB -0.027 29.365 29.460 -0.113 0.000 1.120 233 W HN 0.493 nan 8.180 nan 0.000 0.551 234 D N 0.036 120.431 120.400 -0.009 0.000 2.133 234 D HA -0.247 4.395 4.640 0.003 0.000 0.195 234 D C 1.252 177.558 176.300 0.010 0.000 0.997 234 D CA 1.997 55.921 54.000 -0.128 0.000 0.840 234 D CB -1.097 39.589 40.800 -0.190 0.000 0.947 234 D HN 0.134 nan 8.370 nan 0.000 0.452 235 D N 0.203 120.642 120.400 0.064 0.000 2.178 235 D HA -0.070 4.571 4.640 0.003 0.000 0.202 235 D C 2.342 178.628 176.300 -0.022 0.000 0.974 235 D CA 0.639 54.714 54.000 0.125 0.000 0.841 235 D CB 0.023 40.913 40.800 0.150 0.000 0.953 235 D HN 0.241 nan 8.370 nan 0.000 0.478 236 V N 1.554 121.432 119.914 -0.060 0.000 2.379 236 V HA -0.176 3.946 4.120 0.003 0.000 0.245 236 V C 2.491 178.536 176.094 -0.081 0.000 1.044 236 V CA 0.827 63.071 62.300 -0.094 0.000 1.036 236 V CB -0.163 31.673 31.823 0.022 0.000 0.664 236 V HN 0.136 nan 8.190 nan 0.000 0.453 237 I N -0.235 120.319 120.570 -0.027 0.000 2.226 237 I HA -0.181 3.990 4.170 0.003 0.000 0.245 237 I C 2.377 178.461 176.117 -0.055 0.000 1.100 237 I CA 1.605 62.875 61.300 -0.050 0.000 1.374 237 I CB -1.029 36.938 38.000 -0.056 0.000 1.057 237 I HN 0.320 nan 8.210 nan 0.000 0.413 238 L N 1.278 122.495 121.223 -0.011 0.000 2.093 238 L HA -0.066 4.276 4.340 0.003 0.000 0.208 238 L C 2.554 179.451 176.870 0.045 0.000 1.085 238 L CA 1.989 56.876 54.840 0.078 0.000 0.755 238 L CB -0.837 41.351 42.059 0.215 0.000 0.904 238 L HN 0.179 nan 8.230 nan 0.000 0.435 239 A N -0.712 121.945 122.820 -0.273 0.000 1.902 239 A HA -0.152 4.169 4.320 0.003 0.000 0.217 239 A C 2.256 179.664 177.584 -0.294 0.000 1.181 239 A CA 1.841 53.468 52.037 -0.683 0.000 0.623 239 A CB -0.796 17.465 19.000 -1.232 0.000 0.818 239 A HN 0.469 nan 8.150 nan 0.000 0.443 240 L N -0.712 120.371 121.223 -0.234 0.000 2.046 240 L HA -0.123 4.219 4.340 0.003 0.000 0.208 240 L C 2.878 179.672 176.870 -0.127 0.000 1.077 240 L CA 1.072 55.786 54.840 -0.210 0.000 0.747 240 L CB -0.938 40.996 42.059 -0.209 0.000 0.896 240 L HN 0.493 nan 8.230 nan 0.000 0.432 241 G N 0.045 108.801 108.800 -0.073 0.000 2.476 241 G HA2 -0.362 3.599 3.960 0.003 0.000 0.218 241 G HA3 -0.362 3.599 3.960 0.003 0.000 0.218 241 G C 1.804 176.707 174.900 0.006 0.000 1.164 241 G CA 1.277 46.364 45.100 -0.023 0.000 0.768 241 G HN 0.515 nan 8.290 nan 0.000 0.560 242 S N 0.033 115.752 115.700 0.032 0.000 2.382 242 S HA -0.149 4.323 4.470 0.003 0.000 0.228 242 S C 2.200 176.831 174.600 0.053 0.000 1.027 242 S CA 1.725 59.971 58.200 0.076 0.000 0.991 242 S CB -0.323 62.983 63.200 0.178 0.000 0.823 242 S HN 0.451 nan 8.310 nan 0.000 0.469 243 Q N 0.777 120.589 119.800 0.019 0.000 2.079 243 Q HA 0.038 4.380 4.340 0.003 0.000 0.200 243 Q C 2.608 178.626 176.000 0.030 0.000 0.974 243 Q CA 1.336 57.160 55.803 0.036 0.000 0.840 243 Q CB -0.847 27.905 28.738 0.023 0.000 0.898 243 Q HN 0.547 nan 8.270 nan 0.000 0.430 244 V N 0.698 120.612 119.914 -0.001 0.000 2.295 244 V HA -0.288 3.834 4.120 0.003 0.000 0.246 244 V C 2.549 178.663 176.094 0.033 0.000 1.049 244 V CA 1.596 63.901 62.300 0.008 0.000 1.024 244 V CB -0.698 31.119 31.823 -0.010 0.000 0.648 244 V HN 0.450 nan 8.190 nan 0.000 0.447 245 C N -0.038 119.283 119.300 0.035 0.000 2.413 245 C HA -0.205 4.257 4.460 0.003 0.000 0.276 245 C C 2.922 177.946 174.990 0.057 0.000 1.248 245 C CA 1.882 60.929 59.018 0.048 0.000 1.742 245 C CB -0.762 27.003 27.740 0.042 0.000 2.017 245 C HN 0.606 nan 8.230 nan 0.000 0.481 246 K N 0.722 121.155 120.400 0.055 0.000 2.026 246 K HA -0.031 4.291 4.320 0.003 0.000 0.208 246 K C 2.018 178.648 176.600 0.050 0.000 1.048 246 K CA 2.136 58.456 56.287 0.055 0.000 0.929 246 K CB -0.941 31.593 32.500 0.057 0.000 0.713 246 K HN 0.478 nan 8.250 nan 0.000 0.439 247 G N 0.854 109.683 108.800 0.049 0.000 2.446 247 G HA2 -0.242 3.720 3.960 0.003 0.000 0.217 247 G HA3 -0.242 3.720 3.960 0.003 0.000 0.217 247 G C 1.594 176.517 174.900 0.038 0.000 1.168 247 G CA 1.262 46.388 45.100 0.042 0.000 0.771 247 G HN 0.345 nan 8.290 nan 0.000 0.551 248 I N 0.130 120.732 120.570 0.053 0.000 2.226 248 I HA -0.178 3.994 4.170 0.003 0.000 0.245 248 I C 3.045 179.199 176.117 0.061 0.000 1.100 248 I CA 1.109 62.449 61.300 0.066 0.000 1.374 248 I CB -0.202 37.874 38.000 0.127 0.000 1.057 248 I HN 0.092 nan 8.210 nan 0.000 0.413 249 R N 0.419 120.969 120.500 0.082 0.000 2.120 249 R HA -0.156 4.185 4.340 0.003 0.000 0.234 249 R C 1.745 178.066 176.300 0.036 0.000 1.123 249 R CA 1.382 57.529 56.100 0.078 0.000 0.975 249 R CB -0.295 30.052 30.300 0.078 0.000 0.866 249 R HN 0.343 nan 8.270 nan 0.000 0.446 250 D N -0.272 120.143 120.400 0.026 0.000 2.183 250 D HA -0.044 4.598 4.640 0.003 0.000 0.203 250 D C 1.805 178.099 176.300 -0.010 0.000 0.969 250 D CA 0.934 54.940 54.000 0.011 0.000 0.842 250 D CB -0.077 40.732 40.800 0.015 0.000 0.957 250 D HN -0.038 nan 8.370 nan 0.000 0.484 251 S N 0.101 115.790 115.700 -0.018 0.000 2.359 251 S HA -0.098 4.374 4.470 0.003 0.000 0.224 251 S C 1.939 176.491 174.600 -0.081 0.000 1.035 251 S CA 0.508 58.679 58.200 -0.048 0.000 1.018 251 S CB -0.006 63.161 63.200 -0.056 0.000 0.876 251 S HN 0.206 nan 8.310 nan 0.000 0.448 252 I N 1.401 121.914 120.570 -0.094 0.000 2.252 252 I HA -0.130 4.041 4.170 0.003 0.000 0.245 252 I C 2.400 178.475 176.117 -0.070 0.000 1.102 252 I CA 1.346 62.577 61.300 -0.115 0.000 1.385 252 I CB -0.951 36.992 38.000 -0.094 0.000 1.064 252 I HN 0.312 nan 8.210 nan 0.000 0.414 253 K N 0.786 121.167 120.400 -0.032 0.000 2.097 253 K HA -0.199 4.123 4.320 0.003 0.000 0.206 253 K C 1.571 178.131 176.600 -0.067 0.000 1.049 253 K CA 1.672 57.940 56.287 -0.032 0.000 0.933 253 K CB 0.123 32.623 32.500 0.001 0.000 0.717 253 K HN 0.217 nan 8.250 nan 0.000 0.442 254 D N 0.266 120.631 120.400 -0.059 0.000 2.183 254 D HA -0.074 4.568 4.640 0.003 0.000 0.205 254 D C 1.774 178.028 176.300 -0.078 0.000 0.962 254 D CA 0.695 54.661 54.000 -0.057 0.000 0.849 254 D CB 0.080 40.857 40.800 -0.038 0.000 0.978 254 D HN 0.162 nan 8.370 nan 0.000 0.488 255 I N 0.142 120.657 120.570 -0.091 0.000 2.406 255 I HA -0.042 4.129 4.170 0.003 0.000 0.249 255 I C 2.120 178.153 176.117 -0.140 0.000 1.122 255 I CA 0.888 62.129 61.300 -0.098 0.000 1.431 255 I CB -0.617 37.328 38.000 -0.091 0.000 1.087 255 I HN 0.010 nan 8.210 nan 0.000 0.424 256 L N -1.067 120.028 121.223 -0.214 0.000 2.717 256 L HA 0.387 4.728 4.340 0.003 0.000 0.239 256 L C 1.543 178.017 176.870 -0.659 0.000 1.086 256 L CA 0.658 55.263 54.840 -0.392 0.000 0.897 256 L CB 0.469 42.304 42.059 -0.373 0.000 1.214 256 L HN 0.343 nan 8.230 nan 0.000 0.508 257 G N -0.290 108.257 108.800 -0.422 0.000 2.194 257 G HA2 -0.286 3.675 3.960 0.003 0.000 0.236 257 G HA3 -0.286 3.675 3.960 0.003 0.000 0.236 257 G C 0.024 174.812 174.900 -0.186 0.000 0.987 257 G CA -0.335 44.580 45.100 -0.309 0.000 0.635 257 G HN 0.288 nan 8.290 nan 0.000 0.520 258 Y N 2.184 122.521 120.300 0.062 0.000 2.313 258 Y HA 0.502 5.054 4.550 0.003 0.000 0.332 258 Y C 1.354 177.293 175.900 0.066 0.000 1.071 258 Y CA -0.238 57.918 58.100 0.093 0.000 1.169 258 Y CB 1.161 39.711 38.460 0.150 0.000 1.192 258 Y HN 0.218 nan 8.280 nan 0.000 0.487 259 T N -0.257 114.438 114.554 0.235 0.000 2.913 259 T HA 0.621 4.973 4.350 0.003 0.000 0.287 259 T C 0.022 174.792 174.700 0.116 0.000 1.008 259 T CA -0.604 61.572 62.100 0.127 0.000 1.067 259 T CB 1.437 70.350 68.868 0.076 0.000 0.996 259 T HN 0.731 nan 8.240 nan 0.000 0.513 260 T N -0.836 113.756 114.554 0.064 0.000 2.883 260 T HA 0.671 5.022 4.350 0.003 0.000 0.296 260 T C -0.614 174.087 174.700 0.001 0.000 1.117 260 T CA -0.953 61.170 62.100 0.038 0.000 1.006 260 T CB 1.658 70.562 68.868 0.060 0.000 1.191 260 T HN 0.618 nan 8.240 nan 0.000 0.508 261 S N 0.049 115.740 115.700 -0.015 0.000 2.537 261 S HA 0.763 5.235 4.470 0.003 0.000 0.301 261 S C -0.846 173.750 174.600 -0.007 0.000 1.092 261 S CA -0.733 57.464 58.200 -0.005 0.000 1.048 261 S CB 1.134 64.337 63.200 0.005 0.000 1.053 261 S HN 1.056 nan 8.310 nan 0.000 0.501 262 C N 2.593 121.902 119.300 0.016 0.000 2.608 262 C HA 0.851 5.312 4.460 0.003 0.000 0.325 262 C C 0.167 175.175 174.990 0.030 0.000 1.147 262 C CA -0.257 58.763 59.018 0.003 0.000 1.359 262 C CB 0.221 27.960 27.740 -0.002 0.000 1.912 262 C HN 0.971 nan 8.230 nan 0.000 0.466 263 G N 4.808 113.630 108.800 0.037 0.000 2.416 263 G HA2 0.695 4.656 3.960 0.003 0.000 0.324 263 G HA3 0.695 4.656 3.960 0.003 0.000 0.324 263 G C -1.555 173.342 174.900 -0.006 0.000 1.194 263 G CA -0.415 44.689 45.100 0.008 0.000 0.922 263 G HN 0.836 nan 8.290 nan 0.000 0.467 264 L N 2.473 123.668 121.223 -0.047 0.000 2.372 264 L HA 0.657 4.999 4.340 0.003 0.000 0.274 264 L C 0.212 177.038 176.870 -0.074 0.000 0.988 264 L CA -0.410 54.413 54.840 -0.029 0.000 0.833 264 L CB 2.019 44.083 42.059 0.008 0.000 1.236 264 L HN 0.790 nan 8.230 nan 0.000 0.410 265 S N -0.178 115.488 115.700 -0.057 0.000 2.727 265 S HA 0.308 4.780 4.470 0.003 0.000 0.278 265 S C 0.468 175.042 174.600 -0.043 0.000 1.186 265 S CA 0.034 58.188 58.200 -0.076 0.000 0.836 265 S CB 1.322 64.443 63.200 -0.131 0.000 1.186 265 S HN 0.460 nan 8.310 nan 0.000 0.499 266 S N -0.364 115.308 115.700 -0.046 0.000 2.607 266 S HA 0.339 4.811 4.470 0.003 0.000 0.224 266 S C 0.370 174.944 174.600 -0.042 0.000 0.969 266 S CA 0.230 58.404 58.200 -0.043 0.000 0.927 266 S CB -0.638 62.538 63.200 -0.040 0.000 0.772 266 S HN 0.820 nan 8.310 nan 0.000 0.533 267 T N 0.874 115.400 114.554 -0.047 0.000 2.932 267 T HA 0.353 4.705 4.350 0.003 0.000 0.318 267 T C 0.295 174.956 174.700 -0.064 0.000 1.265 267 T CA -0.839 61.224 62.100 -0.060 0.000 1.036 267 T CB 2.069 70.904 68.868 -0.056 0.000 1.209 267 T HN -0.057 nan 8.240 nan 0.000 0.484 268 K N 1.381 121.703 120.400 -0.131 0.000 2.026 268 K HA -0.082 4.240 4.320 0.003 0.000 0.208 268 K C 1.881 178.457 176.600 -0.041 0.000 1.048 268 K CA 1.084 57.264 56.287 -0.180 0.000 0.929 268 K CB -0.074 32.050 32.500 -0.626 0.000 0.713 268 K HN 0.442 nan 8.250 nan 0.000 0.439 269 N N 0.732 119.387 118.700 -0.075 0.000 2.104 269 N HA -0.143 4.599 4.740 0.003 0.000 0.190 269 N C 1.862 177.359 175.510 -0.021 0.000 1.024 269 N CA 1.193 54.230 53.050 -0.021 0.000 0.853 269 N CB 0.031 38.494 38.487 -0.041 0.000 1.008 269 N HN -0.048 nan 8.380 nan 0.000 0.424 270 V N 0.683 120.565 119.914 -0.054 0.000 2.548 270 V HA -0.191 3.931 4.120 0.003 0.000 0.249 270 V C 2.482 178.517 176.094 -0.097 0.000 1.055 270 V CA 0.935 63.190 62.300 -0.074 0.000 1.065 270 V CB -0.386 31.372 31.823 -0.107 0.000 0.681 270 V HN 0.400 nan 8.190 nan 0.000 0.462 271 C N -0.147 119.126 119.300 -0.044 0.000 2.429 271 C HA -0.164 4.298 4.460 0.003 0.000 0.277 271 C C 2.819 177.788 174.990 -0.035 0.000 1.262 271 C CA 1.483 60.502 59.018 0.001 0.000 1.733 271 C CB -0.747 27.078 27.740 0.141 0.000 2.010 271 C HN 0.579 nan 8.230 nan 0.000 0.483 272 K N 0.801 121.125 120.400 -0.127 0.000 2.057 272 K HA -0.092 4.230 4.320 0.003 0.000 0.207 272 K C 1.765 178.301 176.600 -0.107 0.000 1.049 272 K CA 1.491 57.544 56.287 -0.390 0.000 0.931 272 K CB -0.364 31.969 32.500 -0.278 0.000 0.714 272 K HN 0.458 nan 8.250 nan 0.000 0.440 273 L N -0.196 121.031 121.223 0.007 0.000 2.027 273 L HA -0.099 4.243 4.340 0.003 0.000 0.206 273 L C 2.520 179.558 176.870 0.280 0.000 1.074 273 L CA 1.290 56.205 54.840 0.126 0.000 0.745 273 L CB -0.626 41.372 42.059 -0.103 0.000 0.898 273 L HN 0.253 nan 8.230 nan 0.000 0.433 274 A N 0.217 123.125 122.820 0.146 0.000 1.969 274 A HA -0.185 4.136 4.320 0.003 0.000 0.218 274 A C 2.537 180.221 177.584 0.167 0.000 1.169 274 A CA 1.750 53.852 52.037 0.108 0.000 0.635 274 A CB -0.641 18.195 19.000 -0.272 0.000 0.810 274 A HN 0.523 nan 8.150 nan 0.000 0.445 275 S N 0.213 115.992 115.700 0.133 0.000 2.382 275 S HA -0.187 4.284 4.470 0.003 0.000 0.228 275 S C 1.585 176.287 174.600 0.170 0.000 1.027 275 S CA 1.558 59.848 58.200 0.150 0.000 0.991 275 S CB -0.661 62.679 63.200 0.234 0.000 0.823 275 S HN 0.570 nan 8.310 nan 0.000 0.469 276 N N -0.032 118.788 118.700 0.200 0.000 2.515 276 N HA 0.064 4.806 4.740 0.003 0.000 0.185 276 N C 1.151 176.802 175.510 0.234 0.000 1.109 276 N CA 0.291 53.458 53.050 0.194 0.000 0.903 276 N CB -0.396 38.204 38.487 0.189 0.000 0.969 276 N HN 0.610 nan 8.380 nan 0.000 0.450 277 Y N 0.295 120.703 120.300 0.179 0.000 2.263 277 Y HA 0.127 4.679 4.550 0.003 0.000 0.292 277 Y C 0.455 176.422 175.900 0.112 0.000 1.130 277 Y CA 0.901 59.111 58.100 0.183 0.000 1.179 277 Y CB 0.293 38.933 38.460 0.300 0.000 0.998 277 Y HN -0.177 nan 8.280 nan 0.000 0.532 278 K N 1.241 121.749 120.400 0.180 0.000 2.426 278 K HA 0.394 4.715 4.320 0.003 0.000 0.254 278 K C -1.629 174.974 176.600 0.004 0.000 0.936 278 K CA -0.667 55.652 56.287 0.053 0.000 0.801 278 K CB 1.160 33.737 32.500 0.128 0.000 1.139 278 K HN -0.076 nan 8.250 nan 0.000 0.424 279 K N 4.221 124.577 120.400 -0.074 0.000 2.498 279 K HA 0.468 4.789 4.320 0.003 0.000 0.254 279 K C -2.659 173.671 176.600 -0.449 0.000 0.933 279 K CA -1.734 54.409 56.287 -0.239 0.000 0.806 279 K CB 2.258 34.668 32.500 -0.151 0.000 1.301 279 K HN 0.462 nan 8.250 nan 0.000 0.432 280 P HA 0.262 nan 4.420 nan 0.000 0.292 280 P C -0.818 176.341 177.300 -0.236 0.000 1.304 280 P CA -0.341 62.405 63.100 -0.589 0.000 0.848 280 P CB 0.517 31.731 31.700 -0.810 0.000 1.260 281 D N -1.981 118.334 120.400 -0.141 0.000 2.697 281 D HA -0.110 4.532 4.640 0.003 0.000 0.238 281 D C -1.015 175.268 176.300 -0.028 0.000 1.152 281 D CA 1.195 55.163 54.000 -0.054 0.000 0.666 281 D CB -1.439 39.337 40.800 -0.040 0.000 1.037 281 D HN 0.680 nan 8.370 nan 0.000 0.423 282 A N 1.094 123.904 122.820 -0.017 0.000 2.498 282 A HA 0.734 5.056 4.320 0.003 0.000 0.298 282 A C -0.662 176.945 177.584 0.037 0.000 1.075 282 A CA -0.658 51.390 52.037 0.018 0.000 0.714 282 A CB 1.795 20.812 19.000 0.029 0.000 1.299 282 A HN 0.165 nan 8.150 nan 0.000 0.407 283 Q N 0.638 120.469 119.800 0.052 0.000 2.333 283 Q HA 0.543 4.885 4.340 0.003 0.000 0.268 283 Q C -1.244 174.791 176.000 0.059 0.000 1.007 283 Q CA -0.269 55.565 55.803 0.052 0.000 0.810 283 Q CB 1.559 30.328 28.738 0.052 0.000 1.264 283 Q HN 0.692 nan 8.270 nan 0.000 0.452 284 T N 4.858 119.441 114.554 0.048 0.000 2.756 284 T HA 0.469 4.821 4.350 0.003 0.000 0.290 284 T C -0.210 174.445 174.700 -0.076 0.000 0.985 284 T CA -0.344 61.766 62.100 0.016 0.000 0.955 284 T CB 0.234 69.135 68.868 0.054 0.000 0.930 284 T HN 0.454 nan 8.240 nan 0.000 0.451 285 I N 3.310 123.824 120.570 -0.094 0.000 2.331 285 I HA 0.384 4.556 4.170 0.003 0.000 0.292 285 I C -0.297 175.681 176.117 -0.232 0.000 0.998 285 I CA -0.769 60.447 61.300 -0.141 0.000 1.267 285 I CB 1.345 39.260 38.000 -0.141 0.000 1.386 285 I HN 0.251 nan 8.210 nan 0.000 0.476 286 V N 7.137 126.884 119.914 -0.278 0.000 2.326 286 V HA 0.283 4.404 4.120 0.003 0.000 0.281 286 V C 0.209 176.204 176.094 -0.165 0.000 1.015 286 V CA -0.992 61.124 62.300 -0.307 0.000 0.823 286 V CB 0.926 32.380 31.823 -0.616 0.000 1.009 286 V HN 0.648 nan 8.190 nan 0.000 0.436 287 K N 2.826 123.162 120.400 -0.107 0.000 2.219 287 K HA 0.242 4.563 4.320 0.003 0.000 0.258 287 K C 0.770 177.371 176.600 0.001 0.000 1.008 287 K CA -0.225 56.042 56.287 -0.033 0.000 0.928 287 K CB 1.075 33.559 32.500 -0.026 0.000 0.983 287 K HN 0.525 nan 8.250 nan 0.000 0.484 288 N N 1.175 119.899 118.700 0.039 0.000 2.120 288 N HA -0.173 4.569 4.740 0.003 0.000 0.188 288 N C 0.843 176.393 175.510 0.066 0.000 1.024 288 N CA 1.183 54.268 53.050 0.059 0.000 0.852 288 N CB 0.038 38.589 38.487 0.107 0.000 1.003 288 N HN 0.475 nan 8.380 nan 0.000 0.424 289 D N 0.102 120.543 120.400 0.068 0.000 2.182 289 D HA -0.082 4.560 4.640 0.003 0.000 0.201 289 D C 1.124 177.463 176.300 0.064 0.000 0.986 289 D CA 0.816 54.851 54.000 0.058 0.000 0.847 289 D CB -0.270 40.558 40.800 0.046 0.000 0.942 289 D HN 0.371 nan 8.370 nan 0.000 0.467 290 C N 0.369 119.712 119.300 0.072 0.000 2.673 290 C HA 0.247 4.708 4.460 0.003 0.000 0.274 290 C C 2.570 177.678 174.990 0.196 0.000 1.276 290 C CA -0.570 58.529 59.018 0.136 0.000 1.701 290 C CB -1.377 26.453 27.740 0.150 0.000 1.836 290 C HN 0.307 nan 8.230 nan 0.000 0.596 291 L N 0.408 121.704 121.223 0.122 0.000 2.012 291 L HA -0.194 4.147 4.340 0.003 0.000 0.210 291 L C 2.541 179.521 176.870 0.184 0.000 1.073 291 L CA 1.750 56.665 54.840 0.126 0.000 0.748 291 L CB -0.412 41.690 42.059 0.071 0.000 0.891 291 L HN 0.381 nan 8.230 nan 0.000 0.431 292 L N -0.906 120.404 121.223 0.146 0.000 2.027 292 L HA -0.206 4.135 4.340 0.003 0.000 0.206 292 L C 2.327 179.306 176.870 0.181 0.000 1.074 292 L CA 1.004 55.923 54.840 0.132 0.000 0.745 292 L CB -0.934 41.175 42.059 0.084 0.000 0.898 292 L HN 0.284 nan 8.230 nan 0.000 0.433 293 D N 0.334 120.864 120.400 0.218 0.000 2.192 293 D HA -0.293 4.349 4.640 0.003 0.000 0.189 293 D C 1.872 178.459 176.300 0.478 0.000 1.007 293 D CA 1.713 55.901 54.000 0.313 0.000 0.859 293 D CB -0.615 40.375 40.800 0.318 0.000 0.936 293 D HN 0.212 nan 8.370 nan 0.000 0.447 294 F N 0.869 121.019 119.950 0.333 0.000 2.051 294 F HA -0.164 4.365 4.527 0.003 0.000 0.296 294 F C 2.142 177.986 175.800 0.072 0.000 1.122 294 F CA 0.956 58.886 58.000 -0.117 0.000 1.201 294 F CB -0.321 38.454 39.000 -0.376 0.000 0.978 294 F HN -0.135 nan 8.300 nan 0.000 0.472 295 L N 0.295 121.592 121.223 0.124 0.000 2.187 295 L HA -0.207 4.135 4.340 0.003 0.000 0.213 295 L C 1.583 178.543 176.870 0.149 0.000 1.100 295 L CA 1.634 56.535 54.840 0.102 0.000 0.765 295 L CB -1.317 40.834 42.059 0.153 0.000 0.904 295 L HN 0.177 nan 8.230 nan 0.000 0.437 296 D N -2.144 118.331 120.400 0.124 0.000 2.349 296 D HA -0.005 4.636 4.640 0.003 0.000 0.214 296 D C 2.162 178.505 176.300 0.072 0.000 1.063 296 D CA 0.626 54.681 54.000 0.093 0.000 0.847 296 D CB -0.138 40.716 40.800 0.089 0.000 0.933 296 D HN 0.469 nan 8.370 nan 0.000 0.513 297 C N -0.458 118.889 119.300 0.078 0.000 2.409 297 C HA 0.183 4.644 4.460 0.003 0.000 0.288 297 C C 1.992 176.966 174.990 -0.028 0.000 1.395 297 C CA 0.666 59.733 59.018 0.080 0.000 1.792 297 C CB -1.004 26.800 27.740 0.107 0.000 1.847 297 C HN 0.417 nan 8.230 nan 0.000 0.534 298 G N 0.530 109.270 108.800 -0.100 0.000 2.218 298 G HA2 -0.285 3.677 3.960 0.003 0.000 0.216 298 G HA3 -0.285 3.677 3.960 0.003 0.000 0.216 298 G C 0.857 175.601 174.900 -0.260 0.000 0.994 298 G CA 0.487 45.507 45.100 -0.133 0.000 0.637 298 G HN 0.669 nan 8.290 nan 0.000 0.505 299 K N -0.155 119.939 120.400 -0.510 0.000 2.418 299 K HA 0.410 4.732 4.320 0.003 0.000 0.195 299 K C 0.087 176.234 176.600 -0.755 0.000 1.035 299 K CA 0.088 55.949 56.287 -0.710 0.000 1.003 299 K CB -0.051 31.887 32.500 -0.937 0.000 0.793 299 K HN 0.334 nan 8.250 nan 0.000 0.494 300 F N 0.838 120.685 119.950 -0.173 0.000 2.538 300 F HA 0.474 5.003 4.527 0.003 0.000 0.325 300 F C 0.121 175.777 175.800 -0.240 0.000 1.066 300 F CA -1.225 56.648 58.000 -0.210 0.000 0.946 300 F CB 1.537 40.397 39.000 -0.233 0.000 1.199 300 F HN -0.212 nan 8.300 nan 0.000 0.473 301 E N 0.704 120.837 120.200 -0.112 0.000 2.416 301 E HA 0.236 4.588 4.350 0.003 0.000 0.273 301 E C 0.617 176.961 176.600 -0.427 0.000 0.935 301 E CA -0.747 55.516 56.400 -0.228 0.000 0.784 301 E CB 2.346 31.916 29.700 -0.217 0.000 1.301 301 E HN 0.609 nan 8.360 nan 0.000 0.454 302 I N 1.297 121.655 120.570 -0.354 0.000 2.227 302 I HA -0.330 3.842 4.170 0.003 0.000 0.250 302 I C 1.895 177.819 176.117 -0.323 0.000 1.087 302 I CA 2.234 63.324 61.300 -0.351 0.000 1.352 302 I CB -0.409 37.518 38.000 -0.122 0.000 1.043 302 I HN 0.589 nan 8.210 nan 0.000 0.425 303 T N -0.810 113.609 114.554 -0.225 0.000 2.962 303 T HA -0.091 4.261 4.350 0.003 0.000 0.270 303 T C 1.976 176.609 174.700 -0.113 0.000 1.088 303 T CA 1.447 63.466 62.100 -0.134 0.000 1.127 303 T CB -0.260 68.542 68.868 -0.110 0.000 0.883 303 T HN 0.497 nan 8.240 nan 0.000 0.493 304 S N 0.290 115.870 115.700 -0.201 0.000 2.402 304 S HA 0.144 4.616 4.470 0.003 0.000 0.229 304 S C 0.498 175.122 174.600 0.039 0.000 1.021 304 S CA 0.311 58.461 58.200 -0.084 0.000 0.974 304 S CB -0.263 62.903 63.200 -0.056 0.000 0.800 304 S HN 0.558 nan 8.310 nan 0.000 0.484 305 F N 0.651 120.632 119.950 0.052 0.000 2.518 305 F HA 0.080 4.608 4.527 0.003 0.000 0.359 305 F C 0.478 176.351 175.800 0.122 0.000 1.118 305 F CA -1.296 56.750 58.000 0.077 0.000 1.287 305 F CB 0.298 39.319 39.000 0.035 0.000 1.132 305 F HN 0.262 nan 8.300 nan 0.000 0.587 306 W N 4.678 126.106 121.300 0.214 0.000 2.308 306 W HA 0.231 4.892 4.660 0.002 0.000 0.324 306 W C 1.033 177.612 176.519 0.100 0.000 1.387 306 W CA 0.595 58.012 57.345 0.121 0.000 1.250 306 W CB 0.222 29.742 29.460 0.099 0.000 1.257 306 W HN 0.809 nan 8.180 nan 0.000 0.554 307 T N 1.732 115.943 114.554 -0.572 0.000 5.979 307 T HA -0.313 4.039 4.350 0.003 0.000 0.273 307 T C 0.133 174.702 174.700 -0.218 0.000 2.195 307 T CA 1.091 62.862 62.100 -0.549 0.000 3.693 307 T CB -1.812 66.644 68.868 -0.686 0.000 0.944 307 T HN 0.508 nan 8.240 nan 0.000 1.117 308 L N 0.731 121.906 121.223 -0.081 0.000 2.906 308 L HA 0.668 5.010 4.340 0.003 0.000 0.255 308 L C 2.192 179.044 176.870 -0.030 0.000 1.166 308 L CA 0.875 55.698 54.840 -0.028 0.000 0.977 308 L CB 0.436 42.526 42.059 0.051 0.000 1.313 308 L HN 0.519 nan 8.230 nan 0.000 0.549 309 G N -0.935 107.848 108.800 -0.029 0.000 2.985 309 G HA2 0.299 4.261 3.960 0.003 0.000 0.209 309 G HA3 0.299 4.261 3.960 0.003 0.000 0.209 309 G C 0.777 175.661 174.900 -0.028 0.000 1.165 309 G CA 0.542 45.631 45.100 -0.018 0.000 0.776 309 G HN 0.399 nan 8.290 nan 0.000 0.541 310 G N -0.282 108.490 108.800 -0.047 0.000 2.736 310 G HA2 0.362 4.323 3.960 0.003 0.000 0.229 310 G HA3 0.362 4.323 3.960 0.003 0.000 0.229 310 G C 1.395 176.274 174.900 -0.036 0.000 1.380 310 G CA 0.455 45.529 45.100 -0.043 0.000 1.040 310 G HN 0.434 nan 8.290 nan 0.000 0.568 311 V N -1.568 118.326 119.914 -0.033 0.000 2.515 311 V HA -0.081 4.040 4.120 0.003 0.000 0.250 311 V C 2.598 178.676 176.094 -0.027 0.000 1.058 311 V CA 1.821 64.106 62.300 -0.025 0.000 1.064 311 V CB -0.905 30.905 31.823 -0.021 0.000 0.675 311 V HN 0.401 nan 8.190 nan 0.000 0.461 312 L N 2.679 123.879 121.223 -0.039 0.000 2.079 312 L HA 0.073 4.415 4.340 0.003 0.000 0.210 312 L C 2.406 179.256 176.870 -0.034 0.000 1.081 312 L CA 2.353 57.169 54.840 -0.041 0.000 0.752 312 L CB -1.346 40.677 42.059 -0.060 0.000 0.896 312 L HN 0.348 nan 8.230 nan 0.000 0.433 313 G N -1.136 107.642 108.800 -0.036 0.000 2.408 313 G HA2 -0.245 3.716 3.960 0.003 0.000 0.217 313 G HA3 -0.245 3.716 3.960 0.003 0.000 0.217 313 G C 1.612 176.498 174.900 -0.023 0.000 1.150 313 G CA 0.691 45.772 45.100 -0.031 0.000 0.776 313 G HN 0.272 nan 8.290 nan 0.000 0.542 314 K N 0.629 121.019 120.400 -0.017 0.000 2.002 314 K HA -0.031 4.291 4.320 0.003 0.000 0.209 314 K C 2.258 178.860 176.600 0.002 0.000 1.048 314 K CA 1.293 57.577 56.287 -0.004 0.000 0.930 314 K CB -0.653 31.846 32.500 -0.002 0.000 0.714 314 K HN 0.494 nan 8.250 nan 0.000 0.438 315 E N 0.355 120.555 120.200 -0.000 0.000 2.130 315 E HA -0.213 4.139 4.350 0.003 0.000 0.196 315 E C 1.833 178.443 176.600 0.016 0.000 0.998 315 E CA 1.181 57.586 56.400 0.008 0.000 0.806 315 E CB -0.091 29.609 29.700 0.000 0.000 0.738 315 E HN 0.198 nan 8.360 nan 0.000 0.459 316 L N 0.463 121.690 121.223 0.005 0.000 2.093 316 L HA -0.157 4.185 4.340 0.003 0.000 0.208 316 L C 2.476 179.358 176.870 0.021 0.000 1.085 316 L CA 0.655 55.500 54.840 0.009 0.000 0.755 316 L CB -0.275 41.778 42.059 -0.009 0.000 0.904 316 L HN 0.260 nan 8.230 nan 0.000 0.435 317 I N 0.085 120.662 120.570 0.010 0.000 2.127 317 I HA -0.339 3.833 4.170 0.003 0.000 0.241 317 I C 2.329 178.466 176.117 0.033 0.000 1.075 317 I CA 1.786 63.092 61.300 0.011 0.000 1.334 317 I CB -0.424 37.581 38.000 0.008 0.000 1.040 317 I HN 0.347 nan 8.210 nan 0.000 0.405 318 D N 1.088 121.511 120.400 0.037 0.000 2.084 318 D HA -0.155 4.487 4.640 0.003 0.000 0.194 318 D C 1.965 178.315 176.300 0.084 0.000 0.990 318 D CA 1.443 55.473 54.000 0.050 0.000 0.826 318 D CB -0.123 40.700 40.800 0.037 0.000 0.971 318 D HN 0.074 nan 8.370 nan 0.000 0.453 319 V N -0.130 119.837 119.914 0.089 0.000 3.305 319 V HA -0.047 4.075 4.120 0.003 0.000 0.269 319 V C 1.250 177.493 176.094 0.248 0.000 1.157 319 V CA 0.898 63.281 62.300 0.139 0.000 1.157 319 V CB -0.173 31.712 31.823 0.104 0.000 0.772 319 V HN 0.235 nan 8.190 nan 0.000 0.498 320 L N -0.904 120.435 121.223 0.192 0.000 3.184 320 L HA 0.360 4.702 4.340 0.003 0.000 0.283 320 L C 0.171 177.165 176.870 0.207 0.000 1.218 320 L CA -0.025 54.950 54.840 0.225 0.000 1.028 320 L CB 0.193 42.324 42.059 0.119 0.000 1.400 320 L HN 0.173 nan 8.230 nan 0.000 0.591 321 D N 0.848 121.339 120.400 0.152 0.000 2.735 321 D HA -0.219 4.423 4.640 0.003 0.000 0.235 321 D C -0.031 176.262 176.300 -0.012 0.000 1.175 321 D CA 0.683 54.737 54.000 0.091 0.000 0.683 321 D CB -1.008 39.874 40.800 0.136 0.000 1.008 321 D HN 0.264 nan 8.370 nan 0.000 0.416 322 L N 0.063 121.252 121.223 -0.058 0.000 2.371 322 L HA 0.295 4.637 4.340 0.003 0.000 0.272 322 L C -1.436 175.299 176.870 -0.225 0.000 1.124 322 L CA -1.621 53.083 54.840 -0.227 0.000 0.816 322 L CB 0.109 42.096 42.059 -0.121 0.000 1.129 322 L HN -0.189 nan 8.230 nan 0.000 0.448 323 P HA 0.020 nan 4.420 nan 0.000 0.269 323 P C 0.135 177.393 177.300 -0.069 0.000 1.215 323 P CA -0.118 62.878 63.100 -0.173 0.000 0.780 323 P CB 0.571 32.157 31.700 -0.189 0.000 0.898 324 H N 0.441 119.457 119.070 -0.089 0.000 2.423 324 H HA 0.009 4.567 4.556 0.003 0.000 0.297 324 H C 0.230 175.519 175.328 -0.066 0.000 1.075 324 H CA 1.461 57.468 56.048 -0.069 0.000 1.342 324 H CB 0.458 30.189 29.762 -0.052 0.000 1.395 324 H HN 0.458 nan 8.280 nan 0.000 0.530 325 E N -0.275 119.904 120.200 -0.034 0.000 2.235 325 E HA 0.196 4.548 4.350 0.003 0.000 0.265 325 E C -0.237 176.330 176.600 -0.054 0.000 0.940 325 E CA -0.770 55.590 56.400 -0.067 0.000 0.819 325 E CB 1.311 31.002 29.700 -0.014 0.000 1.206 325 E HN 0.234 nan 8.360 nan 0.000 0.409 326 N N 0.660 119.329 118.700 -0.050 0.000 2.708 326 N HA -0.209 4.532 4.740 0.003 0.000 0.249 326 N C 0.788 176.303 175.510 0.007 0.000 1.097 326 N CA 1.215 54.257 53.050 -0.014 0.000 0.710 326 N CB -1.607 36.887 38.487 0.012 0.000 1.032 326 N HN 0.550 nan 8.380 nan 0.000 0.551 327 S N -1.407 114.270 115.700 -0.039 0.000 2.423 327 S HA -0.044 4.428 4.470 0.003 0.000 0.231 327 S C 1.869 176.504 174.600 0.059 0.000 1.014 327 S CA 0.448 58.637 58.200 -0.017 0.000 0.965 327 S CB 0.137 63.281 63.200 -0.092 0.000 0.785 327 S HN 0.286 nan 8.310 nan 0.000 0.495 328 I N 2.614 123.200 120.570 0.025 0.000 2.113 328 I HA -0.103 4.068 4.170 0.003 0.000 0.238 328 I C 2.654 178.828 176.117 0.095 0.000 1.070 328 I CA 1.573 62.915 61.300 0.069 0.000 1.332 328 I CB -1.391 36.651 38.000 0.069 0.000 1.044 328 I HN 0.410 nan 8.210 nan 0.000 0.402 329 K N -0.028 120.417 120.400 0.074 0.000 2.044 329 K HA -0.285 4.037 4.320 0.003 0.000 0.210 329 K C 2.453 179.084 176.600 0.053 0.000 1.049 329 K CA 1.695 58.014 56.287 0.054 0.000 0.927 329 K CB -0.397 32.127 32.500 0.042 0.000 0.713 329 K HN 0.369 nan 8.250 nan 0.000 0.443 330 H N 0.947 120.011 119.070 -0.011 0.000 2.289 330 H HA -0.169 4.389 4.556 0.003 0.000 0.296 330 H C 2.069 177.386 175.328 -0.018 0.000 1.091 330 H CA 2.415 58.443 56.048 -0.034 0.000 1.274 330 H CB -0.209 29.539 29.762 -0.024 0.000 1.364 330 H HN 0.269 nan 8.280 nan 0.000 0.490 331 I N 0.349 121.058 120.570 0.231 0.000 2.361 331 I HA -0.240 3.932 4.170 0.003 0.000 0.251 331 I C 3.034 179.289 176.117 0.231 0.000 1.133 331 I CA 1.026 62.536 61.300 0.350 0.000 1.413 331 I CB -0.352 37.837 38.000 0.316 0.000 1.073 331 I HN 0.209 nan 8.210 nan 0.000 0.424 332 R N 0.822 121.360 120.500 0.063 0.000 2.090 332 R HA -0.127 4.215 4.340 0.003 0.000 0.228 332 R C 2.131 178.389 176.300 -0.070 0.000 1.110 332 R CA 1.094 57.172 56.100 -0.038 0.000 0.973 332 R CB 0.103 30.363 30.300 -0.066 0.000 0.869 332 R HN 0.309 nan 8.270 nan 0.000 0.440 333 E N -0.289 119.836 120.200 -0.125 0.000 2.072 333 E HA -0.093 4.259 4.350 0.003 0.000 0.190 333 E C 1.912 178.320 176.600 -0.320 0.000 0.982 333 E CA 1.519 57.805 56.400 -0.190 0.000 0.803 333 E CB -0.280 29.298 29.700 -0.203 0.000 0.755 333 E HN 0.314 nan 8.360 nan 0.000 0.453 334 T N 0.128 114.341 114.554 -0.568 0.000 2.788 334 T HA -0.136 4.216 4.350 0.003 0.000 0.268 334 T C 0.612 174.750 174.700 -0.937 0.000 1.044 334 T CA 0.914 62.404 62.100 -1.017 0.000 1.139 334 T CB -0.032 67.680 68.868 -1.926 0.000 0.867 334 T HN 0.249 nan 8.240 nan 0.000 0.454 335 W N 1.009 122.273 121.300 -0.062 0.000 1.759 335 W HA 0.321 4.984 4.660 0.005 0.000 0.291 335 W C -2.663 173.922 176.519 0.111 0.000 0.855 335 W CA -2.051 55.318 57.345 0.040 0.000 2.167 335 W CB 0.190 29.697 29.460 0.078 0.000 2.351 335 W HN 0.228 nan 8.180 nan 0.000 0.423 336 P HA -0.115 nan 4.420 nan 0.000 0.233 336 P C 0.751 178.207 177.300 0.261 0.000 1.167 336 P CA 1.500 64.686 63.100 0.142 0.000 0.770 336 P CB 0.392 32.120 31.700 0.045 0.000 0.837 337 D N -0.684 119.890 120.400 0.291 0.000 2.202 337 D HA -0.024 4.618 4.640 0.003 0.000 0.214 337 D C 0.598 177.048 176.300 0.248 0.000 0.967 337 D CA 0.613 54.751 54.000 0.231 0.000 0.871 337 D CB -0.446 40.440 40.800 0.143 0.000 1.020 337 D HN 0.179 nan 8.370 nan 0.000 0.474 338 N N -1.528 117.302 118.700 0.216 0.000 3.127 338 N HA 0.290 5.031 4.740 0.003 0.000 0.239 338 N C 0.309 175.589 175.510 -0.384 0.000 1.407 338 N CA -0.266 52.607 53.050 -0.295 0.000 0.891 338 N CB 1.061 39.436 38.487 -0.187 0.000 1.447 338 N HN 0.021 nan 8.380 nan 0.000 0.507 339 A N 0.693 123.024 122.820 -0.814 0.000 1.927 339 A HA -0.064 4.258 4.320 0.003 0.000 0.220 339 A C 1.986 179.475 177.584 -0.158 0.000 1.185 339 A CA 2.832 54.639 52.037 -0.383 0.000 0.639 339 A CB -1.694 17.103 19.000 -0.338 0.000 0.820 339 A HN 0.997 nan 8.150 nan 0.000 0.451 340 G N -1.033 107.688 108.800 -0.132 0.000 2.529 340 G HA2 -0.378 3.584 3.960 0.003 0.000 0.219 340 G HA3 -0.378 3.584 3.960 0.003 0.000 0.219 340 G C 1.604 176.507 174.900 0.004 0.000 1.177 340 G CA 1.569 46.638 45.100 -0.052 0.000 0.773 340 G HN 0.550 nan 8.290 nan 0.000 0.573 341 Q N 0.261 120.099 119.800 0.064 0.000 2.096 341 Q HA 0.010 4.352 4.340 0.003 0.000 0.204 341 Q C 2.430 178.500 176.000 0.117 0.000 0.982 341 Q CA 1.293 57.203 55.803 0.179 0.000 0.850 341 Q CB -0.700 28.230 28.738 0.319 0.000 0.901 341 Q HN 0.526 nan 8.270 nan 0.000 0.422 342 L N 0.083 121.210 121.223 -0.161 0.000 2.156 342 L HA -0.165 4.176 4.340 0.003 0.000 0.208 342 L C 2.378 179.080 176.870 -0.279 0.000 1.095 342 L CA 1.529 55.959 54.840 -0.684 0.000 0.770 342 L CB -0.302 41.208 42.059 -0.914 0.000 0.914 342 L HN 0.166 nan 8.230 nan 0.000 0.439 343 K N -0.301 120.020 120.400 -0.132 0.000 2.057 343 K HA -0.174 4.147 4.320 0.003 0.000 0.207 343 K C 1.884 178.484 176.600 -0.000 0.000 1.049 343 K CA 1.572 57.819 56.287 -0.066 0.000 0.931 343 K CB -0.369 32.101 32.500 -0.051 0.000 0.714 343 K HN 0.473 nan 8.250 nan 0.000 0.440 344 E N -0.337 119.883 120.200 0.034 0.000 2.077 344 E HA -0.116 4.236 4.350 0.003 0.000 0.193 344 E C 1.860 178.523 176.600 0.105 0.000 0.989 344 E CA 1.583 58.022 56.400 0.064 0.000 0.800 344 E CB -0.515 29.234 29.700 0.082 0.000 0.746 344 E HN 0.639 nan 8.360 nan 0.000 0.452 345 F N 1.275 121.228 119.950 0.004 0.000 2.134 345 F HA -0.169 4.360 4.527 0.002 0.000 0.299 345 F C 2.159 177.960 175.800 0.002 0.000 1.097 345 F CA 1.007 59.041 58.000 0.057 0.000 1.264 345 F CB -0.055 39.030 39.000 0.141 0.000 1.001 345 F HN -0.073 nan 8.300 nan 0.000 0.479 346 L N 0.039 121.441 121.223 0.298 0.000 2.046 346 L HA -0.239 4.103 4.340 0.003 0.000 0.208 346 L C 2.186 179.087 176.870 0.052 0.000 1.077 346 L CA 1.415 56.363 54.840 0.181 0.000 0.747 346 L CB -0.836 41.256 42.059 0.055 0.000 0.896 346 L HN 0.139 nan 8.230 nan 0.000 0.432 347 D N 0.196 120.609 120.400 0.021 0.000 2.117 347 D HA -0.173 4.469 4.640 0.003 0.000 0.197 347 D C 2.206 178.483 176.300 -0.039 0.000 0.987 347 D CA 1.588 55.584 54.000 -0.008 0.000 0.829 347 D CB 0.048 40.845 40.800 -0.005 0.000 0.961 347 D HN 0.336 nan 8.370 nan 0.000 0.460 348 A N 1.265 124.037 122.820 -0.078 0.000 1.902 348 A HA -0.182 4.140 4.320 0.003 0.000 0.217 348 A C 2.363 179.853 177.584 -0.156 0.000 1.181 348 A CA 2.851 54.810 52.037 -0.129 0.000 0.623 348 A CB -0.812 18.074 19.000 -0.190 0.000 0.818 348 A HN 0.320 nan 8.150 nan 0.000 0.443 349 K N -0.127 120.152 120.400 -0.202 0.000 2.097 349 K HA 0.014 4.336 4.320 0.003 0.000 0.206 349 K C 2.190 178.763 176.600 -0.045 0.000 1.049 349 K CA 1.841 58.045 56.287 -0.138 0.000 0.933 349 K CB -1.925 30.540 32.500 -0.059 0.000 0.717 349 K HN 1.145 nan 8.250 nan 0.000 0.442 350 V N -0.396 119.502 119.914 -0.027 0.000 2.407 350 V HA -0.246 3.876 4.120 0.003 0.000 0.248 350 V C 2.149 178.233 176.094 -0.015 0.000 1.055 350 V CA 2.291 64.585 62.300 -0.011 0.000 1.049 350 V CB -0.547 31.271 31.823 -0.008 0.000 0.662 350 V HN 0.576 nan 8.190 nan 0.000 0.455 351 K N 0.277 120.662 120.400 -0.025 0.000 2.067 351 K HA 0.025 4.347 4.320 0.003 0.000 0.203 351 K C 1.389 177.977 176.600 -0.020 0.000 1.048 351 K CA 0.558 56.833 56.287 -0.021 0.000 0.954 351 K CB -0.149 32.336 32.500 -0.025 0.000 0.737 351 K HN 0.608 nan 8.250 nan 0.000 0.444 352 Q N 1.968 121.752 119.800 -0.026 0.000 2.304 352 Q HA -0.064 4.278 4.340 0.003 0.000 0.301 352 Q C -0.230 175.762 176.000 -0.012 0.000 1.063 352 Q CA 0.014 55.805 55.803 -0.020 0.000 0.947 352 Q CB 0.565 29.287 28.738 -0.026 0.000 1.201 352 Q HN 0.194 nan 8.270 nan 0.000 0.389 353 S N 2.483 118.178 115.700 -0.008 0.000 4.053 353 S HA -0.013 4.459 4.470 0.003 0.000 0.184 353 S C 0.190 174.789 174.600 -0.001 0.000 1.324 353 S CA 0.068 58.265 58.200 -0.004 0.000 0.956 353 S CB -0.218 62.980 63.200 -0.004 0.000 1.503 353 S HN 0.741 nan 8.310 nan 0.000 0.440 354 D N 0.068 120.469 120.400 0.002 0.000 2.349 354 D HA 0.155 4.797 4.640 0.003 0.000 0.215 354 D C 0.385 176.691 176.300 0.010 0.000 1.016 354 D CA 0.688 54.693 54.000 0.008 0.000 0.870 354 D CB -0.466 40.343 40.800 0.015 0.000 0.917 354 D HN 0.708 nan 8.370 nan 0.000 0.524 355 Y N -2.121 118.183 120.300 0.006 0.000 2.732 355 Y HA 0.529 5.081 4.550 0.003 0.000 0.342 355 Y C -1.379 174.523 175.900 0.002 0.000 1.203 355 Y CA -1.317 56.786 58.100 0.006 0.000 1.092 355 Y CB 0.228 nan 38.460 nan 0.000 1.345 355 Y HN 0.180 nan 8.280 nan 0.000 0.458 356 D N 0.168 120.569 120.400 0.001 0.000 2.248 356 D HA 0.540 5.182 4.640 0.003 0.000 0.246 356 D C 0.456 176.755 176.300 -0.002 0.000 1.027 356 D CA -0.180 53.819 54.000 -0.001 0.000 0.853 356 D CB 1.768 nan 40.800 nan 0.000 1.243 356 D HN 0.934 nan 8.370 nan 0.000 0.462 357 R N 0.546 121.045 120.500 -0.003 0.000 2.366 357 R HA 0.270 4.612 4.340 0.003 0.000 0.201 357 R C 2.482 178.780 176.300 -0.004 0.000 1.057 357 R CA 0.969 57.066 56.100 -0.004 0.000 1.086 357 R CB -1.172 29.125 30.300 -0.004 0.000 0.914 357 R HN 0.775 nan 8.270 nan 0.000 0.476 358 S N 0.032 115.729 115.700 -0.004 0.000 2.404 358 S HA 0.075 4.547 4.470 0.003 0.000 0.223 358 S C 2.035 176.632 174.600 -0.005 0.000 1.040 358 S CA 1.339 59.536 58.200 -0.004 0.000 0.957 358 S CB -0.152 nan 63.200 nan 0.000 0.826 358 S HN 0.540 nan 8.310 nan 0.000 0.491 359 T N 0.451 115.003 114.554 -0.004 0.000 3.176 359 T HA 0.585 4.937 4.350 0.003 0.000 0.263 359 T C 0.514 175.210 174.700 -0.006 0.000 1.021 359 T CA 0.337 62.434 62.100 -0.005 0.000 0.905 359 T CB -0.251 nan 68.868 nan 0.000 1.057 359 T HN 0.353 nan 8.240 nan 0.000 0.558 360 S N 0.374 116.070 115.700 -0.006 0.000 2.541 360 S HA 0.405 4.876 4.470 0.003 0.000 0.283 360 S C 0.508 175.102 174.600 -0.011 0.000 1.196 360 S CA -0.563 57.633 58.200 -0.006 0.000 1.062 360 S CB 0.587 63.785 63.200 -0.004 0.000 1.009 360 S HN 0.419 nan 8.310 nan 0.000 0.502 361 N N 3.104 121.796 118.700 -0.014 0.000 2.230 361 N HA 0.326 5.067 4.740 0.003 0.000 0.202 361 N C -0.627 174.870 175.510 -0.023 0.000 1.119 361 N CA -0.013 53.024 53.050 -0.021 0.000 0.851 361 N CB 0.309 38.779 38.487 -0.028 0.000 0.990 361 N HN 0.501 nan 8.380 nan 0.000 0.497 362 I N 0.910 121.470 120.570 -0.016 0.000 2.315 362 I HA 0.098 4.269 4.170 0.003 0.000 0.291 362 I C -0.394 175.715 176.117 -0.014 0.000 1.006 362 I CA -0.752 60.538 61.300 -0.016 0.000 1.265 362 I CB 0.951 38.945 38.000 -0.010 0.000 1.387 362 I HN -0.002 nan 8.210 nan 0.000 0.475 363 D N 9.330 129.721 120.400 -0.016 0.000 2.316 363 D HA 0.205 4.847 4.640 0.003 0.000 0.245 363 D C -1.695 174.599 176.300 -0.011 0.000 1.171 363 D CA -2.098 51.894 54.000 -0.012 0.000 0.856 363 D CB 1.599 42.392 40.800 -0.012 0.000 1.090 363 D HN 0.182 nan 8.370 nan 0.000 0.476 364 P HA -0.097 nan 4.420 nan 0.000 0.215 364 P C 1.744 179.039 177.300 -0.008 0.000 1.157 364 P CA 0.785 63.880 63.100 -0.008 0.000 0.863 364 P CB 0.221 31.917 31.700 -0.006 0.000 0.787 365 L N -0.439 120.780 121.223 -0.007 0.000 1.990 365 L HA -0.191 4.151 4.340 0.003 0.000 0.213 365 L C 1.483 178.348 176.870 -0.007 0.000 1.072 365 L CA 1.609 56.445 54.840 -0.006 0.000 0.755 365 L CB -1.015 41.041 42.059 -0.005 0.000 0.889 365 L HN 0.002 nan 8.230 nan 0.000 0.432 366 K N -0.245 120.150 120.400 -0.008 0.000 2.862 366 K HA 0.064 4.385 4.320 0.003 0.000 0.229 366 K C 1.301 177.893 176.600 -0.014 0.000 1.107 366 K CA 0.089 56.371 56.287 -0.008 0.000 1.222 366 K CB 0.250 32.748 32.500 -0.004 0.000 1.067 366 K HN 0.155 nan 8.250 nan 0.000 0.464 367 T N 0.393 114.938 114.554 -0.016 0.000 2.915 367 T HA -0.079 4.273 4.350 0.003 0.000 0.269 367 T C 1.858 176.539 174.700 -0.032 0.000 1.071 367 T CA 1.351 63.437 62.100 -0.023 0.000 1.132 367 T CB 0.089 68.947 68.868 -0.017 0.000 0.878 367 T HN 0.399 nan 8.240 nan 0.000 0.479 368 A N 1.634 124.438 122.820 -0.026 0.000 1.858 368 A HA -0.085 4.237 4.320 0.003 0.000 0.216 368 A C 2.109 179.675 177.584 -0.030 0.000 1.190 368 A CA 2.002 54.020 52.037 -0.032 0.000 0.617 368 A CB -0.929 18.057 19.000 -0.024 0.000 0.827 368 A HN 0.510 nan 8.150 nan 0.000 0.443 369 D N -0.230 120.162 120.400 -0.014 0.000 2.126 369 D HA -0.198 4.444 4.640 0.003 0.000 0.190 369 D C 1.797 178.083 176.300 -0.024 0.000 1.001 369 D CA 1.612 55.613 54.000 0.002 0.000 0.841 369 D CB -0.643 40.165 40.800 0.014 0.000 0.949 369 D HN 0.328 nan 8.370 nan 0.000 0.446 370 L N 0.775 121.972 121.223 -0.044 0.000 2.042 370 L HA -0.116 4.226 4.340 0.003 0.000 0.210 370 L C 2.082 178.896 176.870 -0.093 0.000 1.076 370 L CA 2.014 56.809 54.840 -0.074 0.000 0.749 370 L CB -1.017 41.002 42.059 -0.066 0.000 0.893 370 L HN 0.015 nan 8.230 nan 0.000 0.432 371 A N -1.059 121.709 122.820 -0.086 0.000 1.898 371 A HA -0.192 4.130 4.320 0.003 0.000 0.216 371 A C 2.282 179.838 177.584 -0.046 0.000 1.181 371 A CA 1.676 53.651 52.037 -0.103 0.000 0.620 371 A CB -0.953 17.977 19.000 -0.117 0.000 0.819 371 A HN 0.484 nan 8.150 nan 0.000 0.442 372 E N 0.073 120.251 120.200 -0.037 0.000 2.038 372 E HA -0.253 4.099 4.350 0.003 0.000 0.195 372 E C 2.193 178.821 176.600 0.046 0.000 1.000 372 E CA 1.933 58.338 56.400 0.008 0.000 0.803 372 E CB -0.492 29.219 29.700 0.019 0.000 0.750 372 E HN 0.714 nan 8.360 nan 0.000 0.448 373 K N -0.327 120.029 120.400 -0.073 0.000 2.001 373 K HA -0.148 4.174 4.320 0.003 0.000 0.214 373 K C 2.489 178.882 176.600 -0.345 0.000 1.050 373 K CA 2.123 58.165 56.287 -0.407 0.000 0.934 373 K CB -0.456 31.775 32.500 -0.448 0.000 0.718 373 K HN 0.326 nan 8.250 nan 0.000 0.443 374 L N -0.099 121.024 121.223 -0.165 0.000 2.056 374 L HA -0.151 4.190 4.340 0.003 0.000 0.207 374 L C 2.471 179.351 176.870 0.016 0.000 1.078 374 L CA 1.281 56.075 54.840 -0.077 0.000 0.749 374 L CB -0.549 41.469 42.059 -0.068 0.000 0.901 374 L HN 0.266 nan 8.230 nan 0.000 0.433 375 F N 1.123 121.027 119.950 -0.077 0.000 2.095 375 F HA -0.268 4.261 4.527 0.003 0.000 0.298 375 F C 2.637 178.443 175.800 0.010 0.000 1.104 375 F CA 1.628 59.623 58.000 -0.008 0.000 1.232 375 F CB -0.018 38.978 39.000 -0.007 0.000 0.987 375 F HN -0.127 nan 8.300 nan 0.000 0.475 376 K N 0.665 121.249 120.400 0.307 0.000 2.002 376 K HA -0.136 4.186 4.320 0.003 0.000 0.209 376 K C 2.248 178.873 176.600 0.042 0.000 1.048 376 K CA 1.560 57.984 56.287 0.228 0.000 0.930 376 K CB -1.073 31.622 32.500 0.325 0.000 0.714 376 K HN 0.384 nan 8.250 nan 0.000 0.438 377 L N 1.728 122.890 121.223 -0.102 0.000 2.081 377 L HA -0.227 4.115 4.340 0.003 0.000 0.212 377 L C 2.494 179.252 176.870 -0.186 0.000 1.080 377 L CA 1.738 56.382 54.840 -0.327 0.000 0.754 377 L CB -0.583 41.122 42.059 -0.589 0.000 0.893 377 L HN 0.249 nan 8.230 nan 0.000 0.433 378 S N -0.673 115.014 115.700 -0.023 0.000 2.447 378 S HA -0.145 4.327 4.470 0.003 0.000 0.233 378 S C 1.869 176.473 174.600 0.006 0.000 1.006 378 S CA 0.632 58.873 58.200 0.068 0.000 0.957 378 S CB -0.206 63.008 63.200 0.023 0.000 0.773 378 S HN 0.404 nan 8.310 nan 0.000 0.507 379 R N 0.533 120.998 120.500 -0.059 0.000 2.362 379 R HA 0.356 4.698 4.340 0.003 0.000 0.227 379 R C 1.158 177.463 176.300 0.008 0.000 0.905 379 R CA 0.430 56.508 56.100 -0.037 0.000 1.067 379 R CB 0.224 30.474 30.300 -0.083 0.000 1.078 379 R HN 0.489 nan 8.270 nan 0.000 0.516 380 G N 1.837 110.632 108.800 -0.008 0.000 2.256 380 G HA2 -0.297 3.665 3.960 0.003 0.000 0.272 380 G HA3 -0.297 3.665 3.960 0.003 0.000 0.272 380 G C 0.335 175.238 174.900 0.005 0.000 1.076 380 G CA 0.047 45.136 45.100 -0.018 0.000 0.882 380 G HN 0.334 nan 8.290 nan 0.000 0.497 381 R N -1.100 119.422 120.500 0.038 0.000 2.572 381 R HA 0.142 4.484 4.340 0.003 0.000 0.370 381 R C -0.007 176.359 176.300 0.109 0.000 1.005 381 R CA -0.540 55.601 56.100 0.068 0.000 1.146 381 R CB 0.775 31.131 30.300 0.093 0.000 1.390 381 R HN 0.394 nan 8.270 nan 0.000 0.553 382 Y N 1.655 121.928 120.300 -0.045 0.000 2.600 382 Y HA 0.343 4.894 4.550 0.002 0.000 0.351 382 Y C 0.310 176.191 175.900 -0.031 0.000 1.042 382 Y CA -0.808 57.270 58.100 -0.036 0.000 1.333 382 Y CB 0.642 39.049 38.460 -0.088 0.000 1.172 382 Y HN 0.047 nan 8.280 nan 0.000 0.517 383 G N 7.711 116.345 108.800 -0.276 0.000 2.356 383 G HA2 0.451 4.413 3.960 0.003 0.000 0.312 383 G HA3 0.451 4.413 3.960 0.003 0.000 0.312 383 G C -0.939 173.805 174.900 -0.260 0.000 1.096 383 G CA -0.647 44.341 45.100 -0.185 0.000 0.950 383 G HN 0.653 nan 8.290 nan 0.000 0.428 384 L N 4.358 125.347 121.223 -0.389 0.000 2.375 384 L HA 0.407 4.748 4.340 0.003 0.000 0.271 384 L C -1.560 174.926 176.870 -0.640 0.000 1.107 384 L CA -1.924 52.650 54.840 -0.443 0.000 0.806 384 L CB 2.108 43.943 42.059 -0.374 0.000 1.146 384 L HN 0.356 nan 8.230 nan 0.000 0.447 385 P HA 0.135 nan 4.420 nan 0.000 0.274 385 P C -0.916 176.011 177.300 -0.620 0.000 1.237 385 P CA -0.593 61.753 63.100 -1.256 0.000 0.793 385 P CB 0.860 31.851 31.700 -1.182 0.000 0.977 386 L N 1.683 122.633 121.223 -0.455 0.000 2.410 386 L HA 0.255 4.596 4.340 0.003 0.000 0.273 386 L C 1.131 177.861 176.870 -0.233 0.000 1.152 386 L CA 1.055 55.704 54.840 -0.318 0.000 0.855 386 L CB 0.154 42.097 42.059 -0.194 0.000 1.129 386 L HN 0.531 nan 8.230 nan 0.000 0.463 387 S N 0.845 116.438 115.700 -0.179 0.000 2.632 387 S HA 0.726 5.198 4.470 0.003 0.000 0.289 387 S C -0.347 174.222 174.600 -0.051 0.000 1.115 387 S CA -0.804 57.330 58.200 -0.109 0.000 0.889 387 S CB 1.704 64.843 63.200 -0.101 0.000 1.116 387 S HN 0.490 nan 8.310 nan 0.000 0.486 388 S N -0.073 115.614 115.700 -0.021 0.000 2.655 388 S HA 0.469 4.940 4.470 0.003 0.000 0.265 388 S C 0.159 174.777 174.600 0.030 0.000 1.240 388 S CA -0.760 57.449 58.200 0.016 0.000 0.986 388 S CB 0.539 63.761 63.200 0.037 0.000 0.985 388 S HN 0.769 nan 8.310 nan 0.000 0.562 389 R N 0.863 121.398 120.500 0.060 0.000 2.490 389 R HA 0.404 4.746 4.340 0.003 0.000 0.278 389 R C -2.371 173.976 176.300 0.077 0.000 1.069 389 R CA -1.506 54.637 56.100 0.070 0.000 1.080 389 R CB 0.085 30.431 30.300 0.077 0.000 1.030 389 R HN 0.432 nan 8.270 nan 0.000 0.491 390 P HA -0.059 nan 4.420 nan 0.000 0.268 390 P C -0.638 176.699 177.300 0.062 0.000 1.205 390 P CA -0.284 62.846 63.100 0.050 0.000 0.771 390 P CB 0.635 32.364 31.700 0.049 0.000 0.858 391 V N 4.224 124.149 119.914 0.019 0.000 3.061 391 V HA -0.072 4.050 4.120 0.003 0.000 0.306 391 V C 0.374 176.483 176.094 0.025 0.000 1.118 391 V CA 0.042 62.336 62.300 -0.010 0.000 1.231 391 V CB 0.990 32.748 31.823 -0.108 0.000 0.956 391 V HN 0.309 nan 8.190 nan 0.000 0.499 392 V N 7.841 127.758 119.914 0.005 0.000 2.508 392 V HA 0.242 4.364 4.120 0.003 0.000 0.281 392 V C 1.111 177.205 176.094 -0.000 0.000 1.041 392 V CA -0.115 62.152 62.300 -0.055 0.000 1.016 392 V CB 1.193 32.880 31.823 -0.226 0.000 0.984 392 V HN 1.029 nan 8.190 nan 0.000 0.478 393 K N 3.630 124.094 120.400 0.106 0.000 2.128 393 K HA 0.150 4.472 4.320 0.003 0.000 0.202 393 K C 0.580 177.410 176.600 0.384 0.000 1.050 393 K CA 1.000 57.416 56.287 0.214 0.000 0.966 393 K CB 0.207 32.789 32.500 0.136 0.000 0.759 393 K HN 0.810 nan 8.250 nan 0.000 0.454 394 S N -0.470 115.426 115.700 0.326 0.000 2.547 394 S HA 0.621 5.092 4.470 0.003 0.000 0.270 394 S C -0.747 174.031 174.600 0.297 0.000 1.150 394 S CA -1.031 57.410 58.200 0.402 0.000 0.850 394 S CB 1.994 65.318 63.200 0.207 0.000 1.118 394 S HN 0.000 nan 8.310 nan 0.000 0.461 395 M N 2.568 122.370 119.600 0.336 0.000 2.326 395 M HA 0.497 4.978 4.480 0.003 0.000 0.306 395 M C -1.103 175.281 176.300 0.140 0.000 1.054 395 M CA -0.399 55.029 55.300 0.213 0.000 0.922 395 M CB 2.290 35.038 32.600 0.247 0.000 1.632 395 M HN 0.885 nan 8.290 nan 0.000 0.436 396 M N 2.233 121.878 119.600 0.075 0.000 2.393 396 M HA 0.514 4.995 4.480 0.003 0.000 0.316 396 M C -1.333 174.942 176.300 -0.042 0.000 1.087 396 M CA -0.186 55.117 55.300 0.005 0.000 0.937 396 M CB 2.085 34.678 32.600 -0.012 0.000 1.668 396 M HN 0.612 nan 8.290 nan 0.000 0.438 397 S N 3.808 119.416 115.700 -0.152 0.000 2.596 397 S HA 0.525 4.997 4.470 0.003 0.000 0.318 397 S C -1.228 172.895 174.600 -0.796 0.000 1.097 397 S CA -0.663 57.376 58.200 -0.268 0.000 1.080 397 S CB 0.705 63.846 63.200 -0.097 0.000 0.991 397 S HN 0.883 nan 8.310 nan 0.000 0.471 398 N N 2.685 121.065 118.700 -0.533 0.000 2.292 398 N HA 0.662 5.404 4.740 0.003 0.000 0.303 398 N C -1.502 173.868 175.510 -0.234 0.000 1.140 398 N CA -0.663 52.080 53.050 -0.511 0.000 0.788 398 N CB 1.226 39.581 38.487 -0.221 0.000 1.361 398 N HN 0.365 nan 8.380 nan 0.000 0.489 399 K N 1.261 121.574 120.400 -0.144 0.000 2.578 399 K HA 0.392 4.713 4.320 0.003 0.000 0.250 399 K C -1.695 174.807 176.600 -0.162 0.000 0.955 399 K CA -0.383 55.838 56.287 -0.111 0.000 0.825 399 K CB 0.362 32.656 32.500 -0.343 0.000 1.151 399 K HN 0.646 nan 8.250 nan 0.000 0.432 400 N N 4.305 122.948 118.700 -0.096 0.000 2.420 400 N HA 0.213 4.954 4.740 0.003 0.000 0.262 400 N C -0.749 174.691 175.510 -0.117 0.000 1.144 400 N CA -0.226 52.778 53.050 -0.077 0.000 0.952 400 N CB 0.472 38.944 38.487 -0.024 0.000 1.081 400 N HN 0.325 nan 8.380 nan 0.000 0.480 401 L N 2.082 123.230 121.223 -0.126 0.000 2.292 401 L HA 0.493 4.835 4.340 0.003 0.000 0.284 401 L C 0.610 177.447 176.870 -0.054 0.000 1.065 401 L CA -0.662 54.101 54.840 -0.128 0.000 0.806 401 L CB 0.878 42.846 42.059 -0.152 0.000 1.175 401 L HN 0.311 nan 8.230 nan 0.000 0.431 402 R N 1.054 121.527 120.500 -0.044 0.000 2.854 402 R HA 0.867 5.209 4.340 0.003 0.000 0.271 402 R C 0.156 176.451 176.300 -0.008 0.000 0.996 402 R CA -0.419 55.668 56.100 -0.021 0.000 0.961 402 R CB 1.568 31.846 30.300 -0.037 0.000 1.182 402 R HN 1.065 nan 8.270 nan 0.000 0.479 403 G N 1.362 110.161 108.800 -0.001 0.000 2.642 403 G HA2 -0.258 3.703 3.960 0.003 0.000 0.231 403 G HA3 -0.258 3.703 3.960 0.003 0.000 0.231 403 G C -0.094 174.811 174.900 0.009 0.000 1.338 403 G CA 0.301 45.403 45.100 0.004 0.000 0.883 403 G HN 0.616 nan 8.290 nan 0.000 0.570 404 K N 0.269 120.676 120.400 0.012 0.000 2.440 404 K HA 0.359 4.681 4.320 0.003 0.000 0.206 404 K C 2.288 178.901 176.600 0.022 0.000 1.025 404 K CA 0.711 57.006 56.287 0.012 0.000 1.135 404 K CB 0.629 33.131 32.500 0.002 0.000 0.856 404 K HN 0.528 nan 8.250 nan 0.000 0.502 405 S N 0.341 116.071 115.700 0.051 0.000 2.359 405 S HA -0.187 4.284 4.470 0.003 0.000 0.224 405 S C 1.128 175.792 174.600 0.107 0.000 1.035 405 S CA 0.858 59.114 58.200 0.093 0.000 1.018 405 S CB -0.141 63.178 63.200 0.198 0.000 0.876 405 S HN 0.483 nan 8.310 nan 0.000 0.448 406 C N 2.940 122.314 119.300 0.123 0.000 2.183 406 C HA 0.522 4.984 4.460 0.003 0.000 0.409 406 C C 0.917 175.919 174.990 0.020 0.000 1.022 406 C CA -0.788 58.301 59.018 0.118 0.000 1.367 406 C CB -1.908 25.924 27.740 0.154 0.000 1.650 406 C HN 0.547 nan 8.230 nan 0.000 0.499 407 N N 1.364 119.967 118.700 -0.162 0.000 2.187 407 N HA 0.127 4.868 4.740 0.003 0.000 0.212 407 N C -0.000 174.907 175.510 -1.005 0.000 1.152 407 N CA 0.282 53.092 53.050 -0.401 0.000 0.872 407 N CB 0.669 39.042 38.487 -0.190 0.000 1.025 407 N HN 0.798 nan 8.380 nan 0.000 0.514 408 S N -1.798 113.356 115.700 -0.910 0.000 2.615 408 S HA 0.410 4.881 4.470 0.003 0.000 0.269 408 S C 1.031 175.496 174.600 -0.225 0.000 1.161 408 S CA -0.737 57.027 58.200 -0.727 0.000 0.817 408 S CB 0.522 63.531 63.200 -0.319 0.000 1.131 408 S HN -0.064 nan 8.310 nan 0.000 0.467 409 I N 1.111 121.685 120.570 0.007 0.000 2.264 409 I HA -0.153 4.019 4.170 0.003 0.000 0.248 409 I C 2.642 178.792 176.117 0.055 0.000 1.111 409 I CA 1.708 63.082 61.300 0.124 0.000 1.382 409 I CB -0.718 37.348 38.000 0.110 0.000 1.060 409 I HN 0.660 nan 8.210 nan 0.000 0.418 410 V N -0.278 119.632 119.914 -0.007 0.000 2.548 410 V HA -0.194 3.928 4.120 0.003 0.000 0.249 410 V C 1.976 178.048 176.094 -0.036 0.000 1.055 410 V CA 1.899 64.186 62.300 -0.023 0.000 1.065 410 V CB -0.513 31.285 31.823 -0.041 0.000 0.681 410 V HN 0.250 nan 8.190 nan 0.000 0.462 411 D N 0.372 120.751 120.400 -0.035 0.000 2.084 411 D HA -0.142 4.500 4.640 0.003 0.000 0.194 411 D C 2.274 178.637 176.300 0.105 0.000 0.990 411 D CA 2.049 56.046 54.000 -0.005 0.000 0.826 411 D CB -0.583 40.228 40.800 0.019 0.000 0.971 411 D HN 0.602 nan 8.370 nan 0.000 0.453 412 C N 0.747 120.142 119.300 0.158 0.000 2.393 412 C HA -0.127 4.335 4.460 0.003 0.000 0.276 412 C C 2.892 177.962 174.990 0.133 0.000 1.215 412 C CA 0.137 59.285 59.018 0.216 0.000 1.743 412 C CB -1.084 26.786 27.740 0.217 0.000 2.044 412 C HN 0.353 nan 8.230 nan 0.000 0.464 413 I N 1.078 121.689 120.570 0.068 0.000 2.264 413 I HA -0.219 3.952 4.170 0.003 0.000 0.248 413 I C 2.466 178.551 176.117 -0.052 0.000 1.111 413 I CA 1.578 62.890 61.300 0.019 0.000 1.382 413 I CB -0.417 37.590 38.000 0.012 0.000 1.060 413 I HN 0.318 nan 8.210 nan 0.000 0.418 414 S N -0.538 115.096 115.700 -0.109 0.000 2.399 414 S HA -0.188 4.284 4.470 0.003 0.000 0.231 414 S C 1.540 175.914 174.600 -0.376 0.000 1.022 414 S CA 1.228 59.277 58.200 -0.251 0.000 0.983 414 S CB -0.323 62.669 63.200 -0.346 0.000 0.803 414 S HN 0.486 nan 8.310 nan 0.000 0.480 415 W N 1.517 122.647 121.300 -0.283 0.000 2.476 415 W HA 0.194 4.856 4.660 0.003 0.000 0.281 415 W C 1.822 177.796 176.519 -0.909 0.000 1.230 415 W CA 0.021 57.027 57.345 -0.564 0.000 1.287 415 W CB -0.261 28.910 29.460 -0.480 0.000 1.108 415 W HN 0.198 nan 8.180 nan 0.000 0.567 416 L N 0.247 121.320 121.223 -0.250 0.000 2.131 416 L HA -0.210 4.132 4.340 0.003 0.000 0.210 416 L C 2.061 178.863 176.870 -0.113 0.000 1.092 416 L CA 1.390 56.151 54.840 -0.131 0.000 0.759 416 L CB -0.725 41.362 42.059 0.046 0.000 0.903 416 L HN 0.098 nan 8.230 nan 0.000 0.435 417 E N -0.491 119.626 120.200 -0.137 0.000 2.153 417 E HA -0.181 4.170 4.350 0.003 0.000 0.194 417 E C 2.256 178.786 176.600 -0.116 0.000 0.988 417 E CA 1.062 57.412 56.400 -0.084 0.000 0.811 417 E CB 0.012 29.662 29.700 -0.085 0.000 0.746 417 E HN 0.290 nan 8.360 nan 0.000 0.466 418 V N 0.744 120.505 119.914 -0.254 0.000 2.323 418 V HA -0.203 3.919 4.120 0.003 0.000 0.244 418 V C 1.887 177.804 176.094 -0.296 0.000 1.041 418 V CA 1.413 63.494 62.300 -0.365 0.000 1.025 418 V CB -0.429 31.195 31.823 -0.332 0.000 0.656 418 V HN 0.170 nan 8.190 nan 0.000 0.451 419 F N -0.600 119.301 119.950 -0.081 0.000 2.134 419 F HA -0.180 4.349 4.527 0.003 0.000 0.299 419 F C 2.654 178.447 175.800 -0.012 0.000 1.097 419 F CA 1.077 59.052 58.000 -0.043 0.000 1.264 419 F CB -1.711 37.316 39.000 0.045 0.000 1.001 419 F HN 0.203 nan 8.300 nan 0.000 0.479 420 C N 0.178 119.601 119.300 0.204 0.000 2.453 420 C HA -0.010 4.452 4.460 0.003 0.000 0.277 420 C C 3.119 178.216 174.990 0.180 0.000 1.262 420 C CA 1.150 60.279 59.018 0.187 0.000 1.718 420 C CB -1.459 26.363 27.740 0.138 0.000 2.031 420 C HN 0.475 nan 8.230 nan 0.000 0.480 421 A N 0.031 122.921 122.820 0.116 0.000 1.908 421 A HA -0.251 4.071 4.320 0.003 0.000 0.218 421 A C 2.064 179.785 177.584 0.229 0.000 1.181 421 A CA 2.140 54.286 52.037 0.181 0.000 0.627 421 A CB -0.845 18.283 19.000 0.213 0.000 0.818 421 A HN 0.827 nan 8.150 nan 0.000 0.445 422 E N -0.173 120.079 120.200 0.087 0.000 2.106 422 E HA -0.123 4.229 4.350 0.003 0.000 0.192 422 E C 1.868 178.599 176.600 0.218 0.000 0.984 422 E CA 1.013 57.537 56.400 0.207 0.000 0.806 422 E CB -0.260 29.482 29.700 0.069 0.000 0.750 422 E HN 0.602 nan 8.360 nan 0.000 0.458 423 L N 0.441 121.782 121.223 0.197 0.000 2.027 423 L HA -0.135 4.207 4.340 0.003 0.000 0.206 423 L C 2.663 179.654 176.870 0.201 0.000 1.074 423 L CA 1.600 56.557 54.840 0.196 0.000 0.745 423 L CB -0.651 41.533 42.059 0.209 0.000 0.898 423 L HN 0.221 nan 8.230 nan 0.000 0.433 424 T N -0.758 113.962 114.554 0.277 0.000 2.653 424 T HA -0.286 4.066 4.350 0.003 0.000 0.268 424 T C 2.126 176.954 174.700 0.214 0.000 1.035 424 T CA 1.986 64.275 62.100 0.314 0.000 1.154 424 T CB -0.358 68.748 68.868 0.398 0.000 0.862 424 T HN 0.486 nan 8.240 nan 0.000 0.441 425 S N 1.328 117.169 115.700 0.234 0.000 2.370 425 S HA -0.167 4.305 4.470 0.003 0.000 0.226 425 S C 2.089 176.775 174.600 0.142 0.000 1.033 425 S CA 1.183 59.511 58.200 0.213 0.000 1.011 425 S CB -0.291 63.090 63.200 0.302 0.000 0.852 425 S HN 0.507 nan 8.310 nan 0.000 0.457 426 R N 0.080 120.658 120.500 0.130 0.000 2.189 426 R HA 0.156 4.498 4.340 0.003 0.000 0.218 426 R C 2.163 178.471 176.300 0.014 0.000 1.074 426 R CA 0.951 57.094 56.100 0.073 0.000 0.991 426 R CB -0.303 30.048 30.300 0.084 0.000 0.883 426 R HN 0.424 nan 8.270 nan 0.000 0.457 427 I N 1.442 122.014 120.570 0.003 0.000 2.226 427 I HA -0.280 3.891 4.170 0.003 0.000 0.245 427 I C 2.146 178.230 176.117 -0.055 0.000 1.100 427 I CA 1.688 62.945 61.300 -0.071 0.000 1.374 427 I CB -0.877 36.983 38.000 -0.233 0.000 1.057 427 I HN 0.270 nan 8.210 nan 0.000 0.413 428 Q N 0.091 119.886 119.800 -0.008 0.000 2.079 428 Q HA -0.252 4.090 4.340 0.003 0.000 0.200 428 Q C 1.865 177.860 176.000 -0.008 0.000 0.974 428 Q CA 1.858 57.667 55.803 0.011 0.000 0.840 428 Q CB -0.204 28.568 28.738 0.057 0.000 0.898 428 Q HN 0.409 nan 8.270 nan 0.000 0.430 429 D N 0.273 120.669 120.400 -0.006 0.000 2.221 429 D HA -0.138 4.504 4.640 0.003 0.000 0.204 429 D C 1.549 177.782 176.300 -0.112 0.000 0.982 429 D CA 0.834 54.815 54.000 -0.031 0.000 0.857 429 D CB 0.065 40.858 40.800 -0.011 0.000 0.934 429 D HN 0.151 nan 8.370 nan 0.000 0.475 430 L N -0.069 121.064 121.223 -0.148 0.000 2.162 430 L HA 0.012 4.354 4.340 0.003 0.000 0.205 430 L C 2.274 179.011 176.870 -0.221 0.000 1.086 430 L CA 0.705 55.364 54.840 -0.302 0.000 0.778 430 L CB -0.292 41.615 42.059 -0.253 0.000 0.928 430 L HN 0.107 nan 8.230 nan 0.000 0.446 431 E N -0.103 120.056 120.200 -0.069 0.000 2.110 431 E HA -0.253 4.099 4.350 0.003 0.000 0.193 431 E C 2.048 178.645 176.600 -0.004 0.000 0.988 431 E CA 1.077 57.481 56.400 0.007 0.000 0.804 431 E CB 0.055 29.765 29.700 0.016 0.000 0.745 431 E HN 0.553 nan 8.360 nan 0.000 0.458 432 Q N -0.000 119.778 119.800 -0.036 0.000 2.311 432 Q HA -0.100 4.242 4.340 0.003 0.000 0.203 432 Q C 1.864 177.830 176.000 -0.056 0.000 0.954 432 Q CA 0.534 56.322 55.803 -0.025 0.000 0.885 432 Q CB 0.163 28.891 28.738 -0.016 0.000 0.963 432 Q HN 0.320 nan 8.270 nan 0.000 0.471 433 E N -0.198 119.907 120.200 -0.159 0.000 2.112 433 E HA -0.127 4.225 4.350 0.003 0.000 0.190 433 E C 0.869 177.394 176.600 -0.125 0.000 0.979 433 E CA 0.691 56.960 56.400 -0.218 0.000 0.814 433 E CB 0.297 29.734 29.700 -0.437 0.000 0.762 433 E HN 0.314 nan 8.360 nan 0.000 0.460 434 Y N 0.119 120.414 120.300 -0.008 0.000 2.500 434 Y HA 0.148 4.701 4.550 0.005 0.000 0.270 434 Y C 0.962 176.861 175.900 -0.001 0.000 1.134 434 Y CA 0.300 58.395 58.100 -0.009 0.000 1.293 434 Y CB -0.210 38.238 38.460 -0.020 0.000 1.063 434 Y HN 0.040 nan 8.280 nan 0.000 0.534 435 N N 0.204 118.982 118.700 0.130 0.000 2.696 435 N HA -0.247 4.495 4.740 0.003 0.000 0.249 435 N C -0.419 175.145 175.510 0.089 0.000 1.090 435 N CA 1.341 54.442 53.050 0.085 0.000 0.716 435 N CB -0.976 37.550 38.487 0.064 0.000 1.020 435 N HN 0.490 nan 8.380 nan 0.000 0.548 436 K N -0.371 120.101 120.400 0.121 0.000 2.443 436 K HA 0.691 5.012 4.320 0.003 0.000 0.251 436 K C -0.164 176.490 176.600 0.089 0.000 0.972 436 K CA -0.516 55.825 56.287 0.089 0.000 0.833 436 K CB 1.133 33.676 32.500 0.071 0.000 1.317 436 K HN 0.190 nan 8.250 nan 0.000 0.441 437 I N 2.866 123.474 120.570 0.063 0.000 2.416 437 I HA 0.261 4.432 4.170 0.003 0.000 0.288 437 I C 0.212 176.368 176.117 0.066 0.000 1.051 437 I CA -0.386 60.948 61.300 0.056 0.000 1.375 437 I CB 1.046 39.072 38.000 0.042 0.000 1.407 437 I HN 0.550 nan 8.210 nan 0.000 0.516 438 V N 6.683 126.636 119.914 0.065 0.000 2.409 438 V HA 0.636 4.757 4.120 0.003 0.000 0.291 438 V C -0.507 175.624 176.094 0.062 0.000 1.020 438 V CA -0.537 61.822 62.300 0.099 0.000 0.848 438 V CB 1.650 33.546 31.823 0.121 0.000 0.990 438 V HN 0.488 nan 8.190 nan 0.000 0.430 439 I N 7.150 127.791 120.570 0.119 0.000 2.466 439 I HA 0.533 4.705 4.170 0.003 0.000 0.289 439 I C -2.558 173.649 176.117 0.150 0.000 1.026 439 I CA -2.172 59.178 61.300 0.083 0.000 1.078 439 I CB 3.331 41.356 38.000 0.041 0.000 1.249 439 I HN 0.484 nan 8.210 nan 0.000 0.429 440 P HA 0.328 nan 4.420 nan 0.000 0.286 440 P C -0.280 177.056 177.300 0.060 0.000 1.269 440 P CA -0.551 62.408 63.100 -0.235 0.000 0.787 440 P CB 1.709 33.151 31.700 -0.431 0.000 0.920 441 R N 0.689 121.180 120.500 -0.014 0.000 2.210 441 R HA 0.133 4.475 4.340 0.003 0.000 0.203 441 R C 1.030 177.318 176.300 -0.020 0.000 1.010 441 R CA 0.848 56.975 56.100 0.045 0.000 1.008 441 R CB -0.327 29.997 30.300 0.041 0.000 0.923 441 R HN 0.564 nan 8.270 nan 0.000 0.469 442 T N -1.318 113.201 114.554 -0.059 0.000 2.893 442 T HA 0.642 4.993 4.350 0.003 0.000 0.291 442 T C -0.759 173.929 174.700 -0.020 0.000 1.028 442 T CA -0.759 61.327 62.100 -0.023 0.000 0.995 442 T CB 1.420 70.290 68.868 0.003 0.000 1.051 442 T HN -0.175 nan 8.240 nan 0.000 0.470 443 V N 2.365 122.305 119.914 0.043 0.000 2.769 443 V HA 0.873 4.995 4.120 0.003 0.000 0.312 443 V C 0.001 176.214 176.094 0.198 0.000 1.061 443 V CA -1.014 61.330 62.300 0.073 0.000 0.931 443 V CB 1.757 33.576 31.823 -0.007 0.000 1.010 443 V HN 1.016 nan 8.190 nan 0.000 0.433 444 S N 2.850 118.655 115.700 0.174 0.000 2.614 444 S HA 0.731 5.202 4.470 0.003 0.000 0.288 444 S C -1.138 173.581 174.600 0.198 0.000 1.137 444 S CA -0.444 57.880 58.200 0.207 0.000 0.992 444 S CB 0.957 64.225 63.200 0.114 0.000 1.026 444 S HN 0.612 nan 8.310 nan 0.000 0.486 445 I N 3.839 124.574 120.570 0.275 0.000 2.359 445 I HA 0.466 4.637 4.170 0.003 0.000 0.294 445 I C -0.177 176.033 176.117 0.155 0.000 0.987 445 I CA -0.048 61.385 61.300 0.220 0.000 1.225 445 I CB 1.989 40.163 38.000 0.289 0.000 1.366 445 I HN 0.578 nan 8.210 nan 0.000 0.466 446 S N 6.881 122.646 115.700 0.109 0.000 2.568 446 S HA 0.868 5.340 4.470 0.003 0.000 0.293 446 S C -0.997 173.644 174.600 0.068 0.000 1.089 446 S CA -0.701 57.549 58.200 0.083 0.000 0.945 446 S CB 2.223 65.450 63.200 0.046 0.000 1.077 446 S HN 0.427 nan 8.310 nan 0.000 0.485 447 L N -0.990 120.271 121.223 0.063 0.000 2.540 447 L HA 0.764 5.105 4.340 0.003 0.000 0.256 447 L C -1.284 175.589 176.870 0.004 0.000 1.001 447 L CA -0.839 54.002 54.840 0.002 0.000 0.843 447 L CB 1.265 43.283 42.059 -0.068 0.000 1.436 447 L HN 0.458 nan 8.230 nan 0.000 0.410 448 K N 0.499 120.876 120.400 -0.039 0.000 2.221 448 K HA 0.688 5.010 4.320 0.003 0.000 0.258 448 K C -0.264 176.244 176.600 -0.153 0.000 0.944 448 K CA -0.504 55.772 56.287 -0.018 0.000 0.823 448 K CB 1.963 34.496 32.500 0.055 0.000 1.113 448 K HN 0.959 nan 8.250 nan 0.000 0.431 449 T N -1.307 113.147 114.554 -0.167 0.000 2.732 449 T HA 0.079 4.431 4.350 0.003 0.000 0.287 449 T C 1.354 175.853 174.700 -0.335 0.000 0.993 449 T CA -0.453 61.462 62.100 -0.308 0.000 0.966 449 T CB 0.871 69.620 68.868 -0.198 0.000 1.047 449 T HN 0.678 nan 8.240 nan 0.000 0.527 450 K N 0.349 120.565 120.400 -0.306 0.000 2.107 450 K HA -0.189 4.133 4.320 0.003 0.000 0.211 450 K C 1.782 178.062 176.600 -0.534 0.000 1.049 450 K CA 2.013 58.103 56.287 -0.329 0.000 0.927 450 K CB -0.595 31.806 32.500 -0.165 0.000 0.714 450 K HN 0.729 nan 8.250 nan 0.000 0.452 451 S N -1.159 114.320 115.700 -0.368 0.000 2.622 451 S HA 0.088 4.560 4.470 0.003 0.000 0.236 451 S C -0.249 174.255 174.600 -0.161 0.000 0.956 451 S CA -0.330 57.703 58.200 -0.280 0.000 0.971 451 S CB -0.474 62.697 63.200 -0.049 0.000 0.782 451 S HN 0.464 nan 8.310 nan 0.000 0.468 452 Y N -0.390 119.912 120.300 0.002 0.000 4.668 452 Y HA -0.229 4.322 4.550 0.003 0.000 0.234 452 Y C 0.214 176.127 175.900 0.021 0.000 1.056 452 Y CA 0.356 58.457 58.100 0.002 0.000 2.025 452 Y CB -2.630 35.830 38.460 -0.001 0.000 1.613 452 Y HN 0.439 nan 8.280 nan 0.000 0.653 453 E N 0.354 120.622 120.200 0.112 0.000 2.354 453 E HA 0.421 4.773 4.350 0.003 0.000 0.269 453 E C -0.150 176.545 176.600 0.158 0.000 1.036 453 E CA -0.513 55.964 56.400 0.127 0.000 0.876 453 E CB 1.262 31.059 29.700 0.161 0.000 1.009 453 E HN 0.050 nan 8.360 nan 0.000 0.416 454 V N 4.035 124.008 119.914 0.098 0.000 2.461 454 V HA 0.129 4.251 4.120 0.003 0.000 0.275 454 V C -0.785 175.363 176.094 0.090 0.000 1.047 454 V CA -0.188 62.171 62.300 0.098 0.000 0.955 454 V CB -0.156 31.688 31.823 0.035 0.000 0.988 454 V HN 0.525 nan 8.190 nan 0.000 0.471 455 Y N 4.168 124.464 120.300 -0.006 0.000 2.429 455 Y HA 0.785 5.337 4.550 0.003 0.000 0.342 455 Y C 0.258 176.164 175.900 0.011 0.000 1.004 455 Y CA -0.956 57.153 58.100 0.014 0.000 1.075 455 Y CB 1.937 40.429 38.460 0.054 0.000 1.214 455 Y HN 0.576 nan 8.280 nan 0.000 0.455 456 R N 2.368 122.944 120.500 0.128 0.000 2.535 456 R HA 0.461 4.803 4.340 0.003 0.000 0.274 456 R C -1.975 174.326 176.300 0.001 0.000 1.090 456 R CA -0.783 55.358 56.100 0.068 0.000 0.930 456 R CB 1.402 31.720 30.300 0.029 0.000 1.223 456 R HN 0.719 nan 8.270 nan 0.000 0.441 457 K N 2.081 122.460 120.400 -0.034 0.000 2.397 457 K HA 0.482 4.804 4.320 0.003 0.000 0.253 457 K C -1.613 174.827 176.600 -0.267 0.000 0.932 457 K CA -0.553 55.576 56.287 -0.262 0.000 0.795 457 K CB 2.217 34.417 32.500 -0.500 0.000 1.159 457 K HN 0.471 nan 8.250 nan 0.000 0.424 458 S N 1.456 116.979 115.700 -0.295 0.000 2.538 458 S HA 0.877 5.349 4.470 0.003 0.000 0.288 458 S C -1.011 173.587 174.600 -0.004 0.000 1.108 458 S CA -0.375 57.813 58.200 -0.020 0.000 0.971 458 S CB 1.580 64.784 63.200 0.006 0.000 1.041 458 S HN 0.864 nan 8.310 nan 0.000 0.483 459 G N 3.032 112.038 108.800 0.344 0.000 2.550 459 G HA2 0.605 4.567 3.960 0.003 0.000 0.293 459 G HA3 0.605 4.567 3.960 0.003 0.000 0.293 459 G C -3.459 171.571 174.900 0.216 0.000 1.402 459 G CA -0.894 44.401 45.100 0.324 0.000 0.784 459 G HN 0.500 nan 8.290 nan 0.000 0.482 460 P HA 0.366 nan 4.420 nan 0.000 0.275 460 P C -0.372 176.886 177.300 -0.071 0.000 1.228 460 P CA -0.190 62.921 63.100 0.017 0.000 0.786 460 P CB 1.959 33.663 31.700 0.007 0.000 0.927 461 V N 2.197 122.008 119.914 -0.172 0.000 2.370 461 V HA 0.637 4.759 4.120 0.003 0.000 0.283 461 V C -0.304 175.452 176.094 -0.564 0.000 1.023 461 V CA -0.780 61.301 62.300 -0.365 0.000 0.857 461 V CB 0.662 32.253 31.823 -0.387 0.000 0.985 461 V HN 0.713 nan 8.190 nan 0.000 0.443 462 A N 6.534 129.071 122.820 -0.471 0.000 2.328 462 A HA 0.720 5.042 4.320 0.003 0.000 0.284 462 A C -1.152 176.148 177.584 -0.473 0.000 1.160 462 A CA -0.240 51.583 52.037 -0.357 0.000 0.818 462 A CB 0.200 19.092 19.000 -0.181 0.000 1.087 462 A HN 0.906 nan 8.150 nan 0.000 0.504 463 Y N 1.079 121.357 120.300 -0.037 0.000 2.328 463 Y HA 0.495 5.046 4.550 0.002 0.000 0.337 463 Y C 0.923 176.807 175.900 -0.027 0.000 0.966 463 Y CA -0.492 57.581 58.100 -0.045 0.000 1.136 463 Y CB 1.459 39.916 38.460 -0.004 0.000 1.170 463 Y HN 0.693 nan 8.280 nan 0.000 0.470 464 K N 2.380 122.842 120.400 0.104 0.000 2.307 464 K HA 0.638 4.959 4.320 0.003 0.000 0.240 464 K C 0.402 177.054 176.600 0.087 0.000 1.214 464 K CA 0.289 56.617 56.287 0.069 0.000 1.149 464 K CB -0.498 nan 32.500 nan 0.000 1.668 464 K HN 1.170 nan 8.250 nan 0.000 0.314 465 G N -1.762 107.096 108.800 0.098 0.000 2.368 465 G HA2 0.430 4.391 3.960 0.003 0.000 0.302 465 G HA3 0.430 4.391 3.960 0.003 0.000 0.302 465 G C 0.628 175.576 174.900 0.081 0.000 1.329 465 G CA 0.036 45.184 45.100 0.079 0.000 0.935 465 G HN 1.211 nan 8.290 nan 0.000 0.590 466 I N -0.577 120.022 120.570 0.049 0.000 3.035 466 I HA 0.365 4.537 4.170 0.003 0.000 0.271 466 I C 0.856 176.966 176.117 -0.012 0.000 1.190 466 I CA 1.433 62.753 61.300 0.035 0.000 1.472 466 I CB -1.103 nan 38.000 nan 0.000 1.116 466 I HN 0.587 nan 8.210 nan 0.000 0.443 467 N N 0.986 119.675 118.700 -0.018 0.000 2.499 467 N HA 0.419 5.160 4.740 0.003 0.000 0.281 467 N C -0.626 174.792 175.510 -0.153 0.000 1.098 467 N CA -0.624 52.406 53.050 -0.034 0.000 0.979 467 N CB 0.847 39.345 38.487 0.018 0.000 1.121 467 N HN 0.520 nan 8.380 nan 0.000 0.466 468 F N 1.705 121.412 119.950 -0.404 0.000 2.602 468 F HA 0.016 4.545 4.527 0.003 0.000 0.385 468 F C -0.032 175.683 175.800 -0.143 0.000 1.063 468 F CA 0.326 57.974 58.000 -0.587 0.000 1.233 468 F CB 0.408 39.173 39.000 -0.391 0.000 1.067 468 F HN 0.276 nan 8.300 nan 0.000 0.564 469 Q N 4.565 123.948 119.800 -0.696 0.000 2.340 469 Q HA 0.154 4.496 4.340 0.003 0.000 0.268 469 Q C 0.925 176.543 176.000 -0.638 0.000 1.031 469 Q CA 0.061 55.613 55.803 -0.419 0.000 0.804 469 Q CB 2.051 30.872 28.738 0.139 0.000 1.286 469 Q HN 0.923 nan 8.270 nan 0.000 0.448 470 S N 1.983 117.473 115.700 -0.350 0.000 2.365 470 S HA -0.259 4.213 4.470 0.003 0.000 0.225 470 S C 1.584 176.180 174.600 -0.006 0.000 1.039 470 S CA 2.115 60.247 58.200 -0.114 0.000 1.033 470 S CB -0.594 62.673 63.200 0.111 0.000 0.887 470 S HN 0.842 nan 8.310 nan 0.000 0.447 471 H N 1.763 120.770 119.070 -0.105 0.000 2.457 471 H HA 0.048 4.605 4.556 0.003 0.000 0.297 471 H C 1.613 176.895 175.328 -0.076 0.000 1.092 471 H CA 1.570 57.580 56.048 -0.063 0.000 1.309 471 H CB -0.685 29.050 29.762 -0.044 0.000 1.382 471 H HN 0.407 nan 8.280 nan 0.000 0.535 472 E N 1.069 120.932 120.200 -0.561 0.000 2.107 472 E HA -0.039 4.312 4.350 0.003 0.000 0.191 472 E C 2.612 179.052 176.600 -0.266 0.000 0.982 472 E CA 0.221 56.349 56.400 -0.454 0.000 0.809 472 E CB -0.259 29.227 29.700 -0.357 0.000 0.756 472 E HN 0.437 nan 8.360 nan 0.000 0.459 473 L N 0.531 121.655 121.223 -0.165 0.000 2.027 473 L HA -0.160 4.182 4.340 0.003 0.000 0.206 473 L C 2.408 179.238 176.870 -0.065 0.000 1.074 473 L CA 0.839 55.644 54.840 -0.058 0.000 0.745 473 L CB -0.221 41.909 42.059 0.119 0.000 0.898 473 L HN 0.170 nan 8.230 nan 0.000 0.433 474 L N 0.692 121.895 121.223 -0.034 0.000 2.012 474 L HA -0.285 4.057 4.340 0.003 0.000 0.210 474 L C 2.625 179.454 176.870 -0.068 0.000 1.073 474 L CA 2.016 56.845 54.840 -0.018 0.000 0.748 474 L CB -0.872 41.196 42.059 0.016 0.000 0.891 474 L HN 0.223 nan 8.230 nan 0.000 0.431 475 K N -0.873 119.464 120.400 -0.105 0.000 2.044 475 K HA -0.182 4.140 4.320 0.003 0.000 0.210 475 K C 1.838 178.334 176.600 -0.174 0.000 1.049 475 K CA 2.303 58.517 56.287 -0.121 0.000 0.927 475 K CB -0.248 32.161 32.500 -0.151 0.000 0.713 475 K HN 0.333 nan 8.250 nan 0.000 0.443 476 V N 0.847 120.601 119.914 -0.266 0.000 2.358 476 V HA -0.154 3.968 4.120 0.003 0.000 0.246 476 V C 2.557 178.306 176.094 -0.575 0.000 1.047 476 V CA 2.002 64.021 62.300 -0.468 0.000 1.035 476 V CB -1.055 30.438 31.823 -0.550 0.000 0.658 476 V HN 0.621 nan 8.190 nan 0.000 0.452 477 G N 0.295 108.897 108.800 -0.331 0.000 2.513 477 G HA2 -0.283 3.679 3.960 0.003 0.000 0.219 477 G HA3 -0.283 3.679 3.960 0.003 0.000 0.219 477 G C 1.570 176.458 174.900 -0.021 0.000 1.160 477 G CA 1.337 46.356 45.100 -0.136 0.000 0.767 477 G HN 0.482 nan 8.290 nan 0.000 0.571 478 I N 0.274 120.828 120.570 -0.026 0.000 2.264 478 I HA -0.169 4.003 4.170 0.003 0.000 0.248 478 I C 2.781 178.933 176.117 0.059 0.000 1.111 478 I CA 1.353 62.669 61.300 0.026 0.000 1.382 478 I CB -0.234 37.768 38.000 0.005 0.000 1.060 478 I HN 0.171 nan 8.210 nan 0.000 0.418 479 K N 0.787 121.202 120.400 0.024 0.000 2.025 479 K HA -0.159 4.162 4.320 0.003 0.000 0.207 479 K C 2.227 178.999 176.600 0.288 0.000 1.049 479 K CA 1.477 57.831 56.287 0.112 0.000 0.933 479 K CB -0.042 32.504 32.500 0.076 0.000 0.714 479 K HN 0.088 nan 8.250 nan 0.000 0.438 480 F N 0.878 120.854 119.950 0.044 0.000 2.134 480 F HA -0.143 4.385 4.527 0.002 0.000 0.299 480 F C 2.439 178.287 175.800 0.080 0.000 1.097 480 F CA 0.415 58.450 58.000 0.057 0.000 1.264 480 F CB -1.064 37.971 39.000 0.058 0.000 1.001 480 F HN -0.183 nan 8.300 nan 0.000 0.479 481 V N -0.432 119.655 119.914 0.289 0.000 2.427 481 V HA -0.264 3.858 4.120 0.003 0.000 0.248 481 V C 2.228 178.434 176.094 0.186 0.000 1.051 481 V CA 2.309 64.743 62.300 0.222 0.000 1.048 481 V CB -0.675 31.267 31.823 0.197 0.000 0.666 481 V HN 0.363 nan 8.190 nan 0.000 0.456 482 T N -0.399 114.250 114.554 0.158 0.000 2.708 482 T HA -0.180 4.172 4.350 0.003 0.000 0.266 482 T C 1.591 176.346 174.700 0.092 0.000 1.037 482 T CA 1.652 63.821 62.100 0.115 0.000 1.146 482 T CB -0.379 68.545 68.868 0.093 0.000 0.865 482 T HN 0.488 nan 8.240 nan 0.000 0.435 483 D N 1.124 121.592 120.400 0.112 0.000 2.144 483 D HA -0.014 4.628 4.640 0.003 0.000 0.199 483 D C 2.040 178.373 176.300 0.055 0.000 0.984 483 D CA 0.715 54.758 54.000 0.072 0.000 0.834 483 D CB -0.332 40.508 40.800 0.067 0.000 0.955 483 D HN 0.321 nan 8.370 nan 0.000 0.465 484 L N 0.535 121.816 121.223 0.097 0.000 2.179 484 L HA -0.079 4.263 4.340 0.003 0.000 0.208 484 L C 2.195 179.041 176.870 -0.039 0.000 1.096 484 L CA 0.781 55.695 54.840 0.123 0.000 0.779 484 L CB -0.185 41.998 42.059 0.207 0.000 0.922 484 L HN 0.008 nan 8.230 nan 0.000 0.443 485 D N 0.932 121.308 120.400 -0.041 0.000 2.117 485 D HA -0.205 4.437 4.640 0.003 0.000 0.197 485 D C 2.192 178.280 176.300 -0.353 0.000 0.987 485 D CA 1.346 55.181 54.000 -0.275 0.000 0.829 485 D CB 0.171 40.980 40.800 0.015 0.000 0.961 485 D HN 0.323 nan 8.370 nan 0.000 0.460 486 I N 0.704 121.184 120.570 -0.149 0.000 2.286 486 I HA -0.213 3.958 4.170 0.003 0.000 0.248 486 I C 2.679 178.722 176.117 -0.123 0.000 1.115 486 I CA 0.845 62.078 61.300 -0.111 0.000 1.392 486 I CB -0.096 37.879 38.000 -0.041 0.000 1.065 486 I HN -0.070 nan 8.210 nan 0.000 0.418 487 K N 0.430 120.775 120.400 -0.092 0.000 2.097 487 K HA -0.111 4.210 4.320 0.003 0.000 0.206 487 K C 1.878 178.464 176.600 -0.025 0.000 1.049 487 K CA 1.444 57.732 56.287 0.002 0.000 0.933 487 K CB -0.327 32.267 32.500 0.157 0.000 0.717 487 K HN 0.431 nan 8.250 nan 0.000 0.442 488 G N 1.350 109.954 108.800 -0.326 0.000 3.141 488 G HA2 -0.046 3.916 3.960 0.003 0.000 0.218 488 G HA3 -0.046 3.916 3.960 0.003 0.000 0.218 488 G C 0.055 174.718 174.900 -0.394 0.000 1.170 488 G CA -0.224 44.588 45.100 -0.480 0.000 0.769 488 G HN 0.016 nan 8.290 nan 0.000 0.546 489 K N 1.358 121.589 120.400 -0.281 0.000 2.448 489 K HA 0.009 4.331 4.320 0.003 0.000 0.278 489 K C 0.567 177.114 176.600 -0.087 0.000 1.009 489 K CA -0.130 56.055 56.287 -0.171 0.000 0.995 489 K CB 0.517 32.949 32.500 -0.113 0.000 0.917 489 K HN 0.143 nan 8.250 nan 0.000 0.481 490 N N 1.281 119.947 118.700 -0.057 0.000 2.747 490 N HA -0.197 4.545 4.740 0.003 0.000 0.249 490 N C -1.299 174.207 175.510 -0.006 0.000 1.107 490 N CA 1.198 54.235 53.050 -0.021 0.000 0.707 490 N CB -0.477 38.002 38.487 -0.015 0.000 1.054 490 N HN 0.621 nan 8.380 nan 0.000 0.555 491 K N -0.936 119.460 120.400 -0.007 0.000 2.509 491 K HA 0.391 4.712 4.320 0.003 0.000 0.266 491 K C -0.558 176.073 176.600 0.051 0.000 0.987 491 K CA -0.718 55.590 56.287 0.036 0.000 0.868 491 K CB 1.676 34.221 32.500 0.076 0.000 1.421 491 K HN 0.024 nan 8.250 nan 0.000 0.444 492 S N 0.644 116.388 115.700 0.072 0.000 2.546 492 S HA 0.073 4.544 4.470 0.003 0.000 0.290 492 S C -0.690 173.961 174.600 0.086 0.000 1.290 492 S CA 0.523 58.756 58.200 0.056 0.000 1.069 492 S CB 0.004 63.226 63.200 0.037 0.000 0.846 492 S HN 0.627 nan 8.310 nan 0.000 0.495 493 Y N 3.321 123.512 120.300 -0.182 0.000 2.348 493 Y HA 0.296 4.847 4.550 0.003 0.000 0.084 493 Y C -0.983 174.739 175.900 -0.296 0.000 0.978 493 Y CA -0.605 57.278 58.100 -0.362 0.000 1.784 493 Y CB 0.149 38.289 38.460 -0.534 0.000 1.097 493 Y HN 0.610 nan 8.280 nan 0.000 0.188 494 Y N 3.401 123.753 120.300 0.087 0.000 2.397 494 Y HA 0.312 4.863 4.550 0.003 0.000 0.335 494 Y C -2.187 173.696 175.900 -0.028 0.000 1.213 494 Y CA -2.644 55.453 58.100 -0.006 0.000 1.391 494 Y CB -0.526 37.975 38.460 0.069 0.000 1.293 494 Y HN 0.035 nan 8.280 nan 0.000 0.557 495 P HA 0.205 nan 4.420 nan 0.000 0.278 495 P C -0.592 176.714 177.300 0.010 0.000 1.238 495 P CA -0.397 62.778 63.100 0.125 0.000 0.794 495 P CB 0.709 32.435 31.700 0.044 0.000 0.955 496 L N 1.604 122.840 121.223 0.022 0.000 2.453 496 L HA 0.250 4.592 4.340 0.003 0.000 0.261 496 L C 1.610 178.418 176.870 -0.103 0.000 1.179 496 L CA 0.052 54.820 54.840 -0.120 0.000 0.813 496 L CB 0.538 42.531 42.059 -0.110 0.000 1.110 496 L HN 0.501 nan 8.230 nan 0.000 0.466 497 T N -2.485 111.992 114.554 -0.128 0.000 3.010 497 T HA 0.203 4.555 4.350 0.003 0.000 0.257 497 T C 0.269 174.945 174.700 -0.040 0.000 1.020 497 T CA -0.175 61.886 62.100 -0.064 0.000 0.938 497 T CB 0.394 69.248 68.868 -0.023 0.000 1.049 497 T HN 0.520 nan 8.240 nan 0.000 0.522 498 K N -0.107 120.253 120.400 -0.066 0.000 2.578 498 K HA 0.620 4.942 4.320 0.003 0.000 0.269 498 K C -2.620 173.943 176.600 -0.060 0.000 0.941 498 K CA -0.938 55.310 56.287 -0.065 0.000 0.847 498 K CB 2.235 34.721 32.500 -0.022 0.000 1.397 498 K HN 0.099 nan 8.250 nan 0.000 0.422 499 L N 1.994 123.189 121.223 -0.047 0.000 2.482 499 L HA 0.674 5.016 4.340 0.003 0.000 0.263 499 L C -1.691 175.182 176.870 0.005 0.000 0.957 499 L CA 0.142 55.013 54.840 0.052 0.000 0.836 499 L CB 2.110 44.251 42.059 0.137 0.000 1.324 499 L HN 0.784 nan 8.230 nan 0.000 0.406 500 S N 4.209 119.888 115.700 -0.036 0.000 2.596 500 S HA 0.801 5.272 4.470 0.003 0.000 0.270 500 S C -1.169 173.362 174.600 -0.114 0.000 1.155 500 S CA -0.829 57.175 58.200 -0.328 0.000 0.827 500 S CB 1.598 64.637 63.200 -0.269 0.000 1.130 500 S HN 0.883 nan 8.310 nan 0.000 0.467 501 M N 2.109 121.588 119.600 -0.202 0.000 2.213 501 M HA 0.500 4.982 4.480 0.003 0.000 0.286 501 M C -1.787 174.505 176.300 -0.012 0.000 1.008 501 M CA -0.035 55.273 55.300 0.013 0.000 0.937 501 M CB 1.920 34.615 32.600 0.159 0.000 1.600 501 M HN 0.863 nan 8.290 nan 0.000 0.450 502 T N 6.216 120.792 114.554 0.036 0.000 2.807 502 T HA 0.611 4.963 4.350 0.003 0.000 0.279 502 T C -0.301 174.435 174.700 0.060 0.000 0.993 502 T CA -0.624 61.504 62.100 0.047 0.000 0.970 502 T CB 1.025 69.918 68.868 0.042 0.000 0.950 502 T HN 0.677 nan 8.240 nan 0.000 0.441 503 I N 1.032 121.642 120.570 0.067 0.000 2.525 503 I HA 0.880 5.052 4.170 0.003 0.000 0.301 503 I C 0.100 176.141 176.117 -0.127 0.000 0.992 503 I CA -0.709 60.571 61.300 -0.032 0.000 1.162 503 I CB 1.921 39.906 38.000 -0.026 0.000 1.332 503 I HN 0.700 nan 8.210 nan 0.000 0.458 504 T N 0.119 114.478 114.554 -0.325 0.000 2.671 504 T HA 0.405 4.757 4.350 0.003 0.000 0.300 504 T C -0.311 174.137 174.700 -0.419 0.000 1.238 504 T CA -0.926 60.994 62.100 -0.299 0.000 1.020 504 T CB 1.102 69.942 68.868 -0.048 0.000 1.503 504 T HN 0.708 nan 8.240 nan 0.000 0.497 505 N N 0.013 118.614 118.700 -0.164 0.000 2.671 505 N HA -0.132 4.609 4.740 0.003 0.000 0.261 505 N C -1.190 174.245 175.510 -0.126 0.000 1.053 505 N CA 0.371 53.378 53.050 -0.072 0.000 0.732 505 N CB -1.630 36.832 38.487 -0.042 0.000 0.887 505 N HN 0.608 nan 8.380 nan 0.000 0.546 506 F N 0.555 120.539 119.950 0.056 0.000 2.467 506 F HA 0.142 4.669 4.527 0.001 0.000 0.362 506 F C 1.178 177.001 175.800 0.038 0.000 1.090 506 F CA -0.324 57.707 58.000 0.051 0.000 1.202 506 F CB 0.541 39.568 39.000 0.045 0.000 1.113 506 F HN -0.020 nan 8.300 nan 0.000 0.541 507 D N 4.206 124.724 120.400 0.196 0.000 2.347 507 D HA 0.289 4.931 4.640 0.003 0.000 0.235 507 D C -0.064 176.308 176.300 0.121 0.000 1.149 507 D CA -0.009 54.069 54.000 0.130 0.000 0.850 507 D CB 0.698 41.558 40.800 0.101 0.000 1.061 507 D HN 0.329 nan 8.370 nan 0.000 0.487 508 I N 4.916 125.530 120.570 0.073 0.000 2.224 508 I HA 0.144 4.316 4.170 0.003 0.000 0.293 508 I C 0.359 176.486 176.117 0.016 0.000 1.155 508 I CA -0.619 60.695 61.300 0.023 0.000 1.297 508 I CB -0.399 37.557 38.000 -0.073 0.000 1.487 508 I HN 0.351 nan 8.210 nan 0.000 0.564 509 I N 0.000 120.591 120.570 0.035 0.000 2.984 509 I HA 0.000 4.172 4.170 0.003 0.000 0.288 509 I CA 0.000 61.317 61.300 0.029 0.000 1.566 509 I CB 0.000 38.022 38.000 0.037 0.000 1.214 509 I HN 0.000 nan 8.210 nan 0.000 0.494