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 1rzi_1_O DATA FIRST_RESID 2 DATA SEQUENCE IQMTQSPXSL SASVGDRVTI TcRASQSISS YLNWYQQKPG KVPKLLIYAA DATA SEQUENCE SSLQSGVPSR FSGSGSGTDF TLTISSLQPE DFATYYcQQS YSTSHTFGQG DATA SEQUENCE TKLEIKRTVA APSVFIFPPS DEQLKSGTAS VVcLLNNFYP REAKVQWKVD DATA SEQUENCE NALQSGNSQE SVTEQDSKDS TYSLSSTLTL SKADYEKHKV YAcEVTHQGL DATA SEQUENCE SSPVTKSFNR GE 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.133 176.117 0.027 0.000 1.063 2 I CA 0.000 61.317 61.300 0.028 0.000 1.566 2 I CB 0.000 38.015 38.000 0.026 0.000 1.214 3 Q N 2.641 122.460 119.800 0.032 0.000 2.321 3 Q HA 0.694 5.034 4.340 0.000 0.000 0.270 3 Q C -1.299 174.721 176.000 0.034 0.000 1.032 3 Q CA -0.743 55.082 55.803 0.036 0.000 0.784 3 Q CB 2.047 30.808 28.738 0.040 0.000 1.264 3 Q HN 0.199 nan 8.270 nan 0.000 0.448 4 M N 2.322 121.943 119.600 0.036 0.000 2.393 4 M HA 0.430 4.910 4.480 0.000 0.000 0.316 4 M C -0.921 175.411 176.300 0.054 0.000 1.087 4 M CA -0.584 54.734 55.300 0.030 0.000 0.937 4 M CB 1.640 34.240 32.600 0.000 0.000 1.668 4 M HN 0.460 nan 8.290 nan 0.000 0.438 5 T N 2.419 117.011 114.554 0.063 0.000 2.912 5 T HA 0.533 4.883 4.350 0.000 0.000 0.326 5 T C -0.136 174.617 174.700 0.089 0.000 1.080 5 T CA -0.653 61.490 62.100 0.071 0.000 1.000 5 T CB 0.932 69.839 68.868 0.064 0.000 1.008 5 T HN 0.511 nan 8.240 nan 0.000 0.473 6 Q N 1.323 121.178 119.800 0.093 0.000 2.235 6 Q HA 0.646 4.986 4.340 0.000 0.000 0.256 6 Q C -0.360 175.683 176.000 0.073 0.000 0.951 6 Q CA -0.733 55.136 55.803 0.110 0.000 0.890 6 Q CB 1.573 30.391 28.738 0.133 0.000 1.279 6 Q HN 0.477 nan 8.270 nan 0.000 0.444 7 S N 2.256 117.993 115.700 0.060 0.000 2.489 7 S HA 0.806 5.276 4.470 0.000 0.000 0.291 7 S C -2.401 172.221 174.600 0.036 0.000 1.151 7 S CA -0.885 57.340 58.200 0.041 0.000 1.082 7 S CB 1.348 64.567 63.200 0.032 0.000 1.019 7 S HN 0.475 nan 8.310 nan 0.000 0.492 11 L N 2.677 123.928 121.223 0.046 0.000 2.905 11 L HA 0.398 4.738 4.340 0.000 0.000 0.260 11 L C -1.280 175.639 176.870 0.083 0.000 0.933 11 L CA -0.181 54.681 54.840 0.036 0.000 1.034 11 L CB 1.768 43.821 42.059 -0.010 0.000 1.550 11 L HN 0.705 nan 8.230 nan 0.000 0.480 12 S N 2.979 118.740 115.700 0.101 0.000 2.480 12 S HA 0.898 5.368 4.470 0.000 0.000 0.286 12 S C 0.001 174.693 174.600 0.154 0.000 1.180 12 S CA -0.133 58.169 58.200 0.170 0.000 1.075 12 S CB 1.746 65.062 63.200 0.193 0.000 0.996 12 S HN 0.722 nan 8.310 nan 0.000 0.487 13 A N 2.064 125.018 122.820 0.224 0.000 2.524 13 A HA 0.900 5.220 4.320 0.000 0.000 0.286 13 A C -0.813 176.929 177.584 0.263 0.000 1.203 13 A CA -0.903 51.245 52.037 0.186 0.000 0.736 13 A CB 1.242 20.295 19.000 0.090 0.000 1.322 13 A HN 0.969 nan 8.150 nan 0.000 0.424 14 S N -0.027 115.788 115.700 0.193 0.000 2.652 14 S HA 0.510 4.981 4.470 0.000 0.000 0.252 14 S C -0.429 174.279 174.600 0.180 0.000 1.219 14 S CA -0.383 57.916 58.200 0.165 0.000 1.151 14 S CB 0.128 63.364 63.200 0.061 0.000 1.080 14 S HN 1.746 nan 8.310 nan 0.000 0.481 15 V N 2.569 122.689 119.914 0.343 0.000 3.243 15 V HA -0.066 4.054 4.120 0.000 0.000 0.252 15 V C 1.808 177.967 176.094 0.109 0.000 1.835 15 V CA 1.939 64.394 62.300 0.257 0.000 1.701 15 V CB -1.155 30.790 31.823 0.203 0.000 0.846 15 V HN 1.928 nan 8.190 nan 0.000 0.416 16 G N 2.864 111.704 108.800 0.066 0.000 2.253 16 G HA2 -0.220 3.740 3.960 0.000 0.000 0.251 16 G HA3 -0.220 3.740 3.960 0.000 0.000 0.251 16 G C -0.090 174.812 174.900 0.003 0.000 0.998 16 G CA 0.285 45.402 45.100 0.028 0.000 0.621 16 G HN 0.840 nan 8.290 nan 0.000 0.524 17 D N 0.010 120.412 120.400 0.003 0.000 2.360 17 D HA 0.521 5.161 4.640 0.000 0.000 0.242 17 D C 0.855 177.118 176.300 -0.060 0.000 1.184 17 D CA -0.048 53.940 54.000 -0.020 0.000 0.930 17 D CB 0.462 41.257 40.800 -0.008 0.000 1.161 17 D HN 0.424 nan 8.370 nan 0.000 0.447 18 R N 0.113 120.572 120.500 -0.068 0.000 2.407 18 R HA 0.619 4.959 4.340 0.000 0.000 0.303 18 R C -1.465 174.757 176.300 -0.129 0.000 0.981 18 R CA -0.612 55.429 56.100 -0.099 0.000 0.905 18 R CB 0.806 31.059 30.300 -0.079 0.000 1.099 18 R HN 0.174 nan 8.270 nan 0.000 0.459 19 V N 2.358 122.159 119.914 -0.189 0.000 2.808 19 V HA 0.392 4.512 4.120 0.000 0.000 0.308 19 V C -0.802 175.126 176.094 -0.277 0.000 1.099 19 V CA -0.665 61.497 62.300 -0.230 0.000 0.920 19 V CB 2.486 34.132 31.823 -0.296 0.000 1.014 19 V HN 0.802 nan 8.190 nan 0.000 0.425 20 T N 5.636 120.046 114.554 -0.240 0.000 2.965 20 T HA 0.599 4.949 4.350 0.000 0.000 0.306 20 T C -0.541 174.020 174.700 -0.232 0.000 0.991 20 T CA -0.187 61.764 62.100 -0.248 0.000 1.001 20 T CB 0.346 69.118 68.868 -0.160 0.000 0.984 20 T HN 0.430 nan 8.240 nan 0.000 0.446 21 I N 3.199 123.570 120.570 -0.332 0.000 2.488 21 I HA 0.655 4.825 4.170 0.000 0.000 0.299 21 I C 0.623 176.667 176.117 -0.121 0.000 0.984 21 I CA -0.864 60.293 61.300 -0.239 0.000 1.250 21 I CB 1.768 39.558 38.000 -0.350 0.000 1.389 21 I HN 0.541 nan 8.210 nan 0.000 0.488 22 T N 2.756 117.373 114.554 0.105 0.000 2.912 22 T HA 0.438 4.788 4.350 0.000 0.000 0.299 22 T C -0.993 173.934 174.700 0.379 0.000 1.052 22 T CA -0.627 61.645 62.100 0.287 0.000 0.996 22 T CB 1.656 70.622 68.868 0.164 0.000 1.070 22 T HN 0.803 nan 8.240 nan 0.000 0.465 23 c N 3.330 122.206 118.600 0.460 0.000 2.397 23 c HA 0.877 5.447 4.570 0.000 0.000 0.343 23 c C -0.292 173.928 174.090 0.216 0.000 1.188 23 c CA -0.546 55.924 56.329 0.235 0.000 1.992 23 c CB 0.585 43.069 42.510 -0.044 0.000 2.358 23 c HN 1.113 nan 8.230 nan 0.000 0.518 24 R N 2.639 123.225 120.500 0.143 0.000 2.514 24 R HA 0.619 4.959 4.340 0.000 0.000 0.296 24 R C -0.779 175.587 176.300 0.110 0.000 1.012 24 R CA -0.193 55.995 56.100 0.148 0.000 0.897 24 R CB 1.765 32.131 30.300 0.110 0.000 1.184 24 R HN 0.921 nan 8.270 nan 0.000 0.440 25 A N 1.236 124.142 122.820 0.143 0.000 2.327 25 A HA 0.254 4.574 4.320 0.000 0.000 0.283 25 A C 0.929 178.563 177.584 0.083 0.000 1.127 25 A CA -0.316 51.782 52.037 0.103 0.000 0.810 25 A CB 0.932 20.018 19.000 0.143 0.000 1.066 25 A HN 0.857 nan 8.150 nan 0.000 0.492 26 S N 0.844 116.581 115.700 0.063 0.000 2.558 26 S HA 0.128 4.598 4.470 0.000 0.000 0.217 26 S C 0.462 175.092 174.600 0.050 0.000 0.975 26 S CA 0.467 58.698 58.200 0.051 0.000 0.912 26 S CB -0.082 63.144 63.200 0.043 0.000 0.776 26 S HN 0.795 nan 8.310 nan 0.000 0.526 27 Q N 0.933 120.769 119.800 0.061 0.000 2.284 27 Q HA 0.371 4.711 4.340 0.000 0.000 0.269 27 Q C -1.181 174.853 176.000 0.057 0.000 1.026 27 Q CA -0.368 55.471 55.803 0.059 0.000 0.831 27 Q CB 2.148 30.931 28.738 0.075 0.000 1.322 27 Q HN 0.249 nan 8.270 nan 0.000 0.419 28 S N 3.112 118.821 115.700 0.016 0.000 2.702 28 S HA -0.016 4.454 4.470 0.000 0.000 0.314 28 S C 0.790 175.291 174.600 -0.164 0.000 1.244 28 S CA 0.517 58.687 58.200 -0.050 0.000 1.058 28 S CB -0.202 62.943 63.200 -0.090 0.000 0.783 28 S HN 0.531 nan 8.310 nan 0.000 0.503 29 I N 2.564 123.041 120.570 -0.154 0.000 4.102 29 I HA 0.354 4.524 4.170 0.000 0.000 0.325 29 I C 0.660 176.574 176.117 -0.339 0.000 1.471 29 I CA -0.130 60.969 61.300 -0.335 0.000 1.133 29 I CB -0.207 37.828 38.000 0.058 0.000 1.184 29 I HN 0.708 nan 8.210 nan 0.000 0.451 30 S N 2.024 117.597 115.700 -0.212 0.000 4.064 30 S HA -0.298 4.172 4.470 0.000 0.000 0.625 30 S C 0.839 175.603 174.600 0.274 0.000 2.010 30 S CA 1.662 59.833 58.200 -0.049 0.000 4.186 30 S CB -1.502 61.603 63.200 -0.159 0.000 0.211 30 S HN 0.659 nan 8.310 nan 0.000 0.605 31 S N 0.482 116.387 115.700 0.342 0.000 2.741 31 S HA 0.375 4.845 4.470 0.000 0.000 0.247 31 S C -0.690 174.120 174.600 0.350 0.000 1.050 31 S CA -0.177 58.290 58.200 0.446 0.000 1.025 31 S CB 0.319 63.686 63.200 0.279 0.000 0.897 31 S HN 0.507 nan 8.310 nan 0.000 0.508 32 Y N 2.755 123.101 120.300 0.076 0.000 2.830 32 Y HA 0.411 4.961 4.550 0.000 0.000 0.371 32 Y C 0.088 175.884 175.900 -0.173 0.000 1.246 32 Y CA -0.711 57.392 58.100 0.004 0.000 1.890 32 Y CB -0.125 38.394 38.460 0.098 0.000 1.995 32 Y HN 0.247 nan 8.280 nan 0.000 0.430 33 L N 2.066 123.183 121.223 -0.177 0.000 2.388 33 L HA 0.582 4.922 4.340 0.000 0.000 0.264 33 L C -1.370 175.330 176.870 -0.283 0.000 0.998 33 L CA -0.389 54.186 54.840 -0.441 0.000 0.817 33 L CB 2.083 43.492 42.059 -1.084 0.000 1.338 33 L HN 0.327 nan 8.230 nan 0.000 0.414 34 N N 2.820 121.309 118.700 -0.352 0.000 2.357 34 N HA 0.453 5.193 4.740 0.000 0.000 0.284 34 N C -1.917 173.369 175.510 -0.372 0.000 1.236 34 N CA -0.407 52.494 53.050 -0.247 0.000 0.774 34 N CB 1.948 40.323 38.487 -0.187 0.000 1.534 34 N HN 0.507 nan 8.380 nan 0.000 0.478 35 W N 0.503 121.718 121.300 -0.141 0.000 2.819 35 W HA 0.513 5.173 4.660 0.000 0.000 0.337 35 W C -0.891 175.549 176.519 -0.132 0.000 1.077 35 W CA -0.452 56.900 57.345 0.011 0.000 1.226 35 W CB 1.117 30.638 29.460 0.102 0.000 1.419 35 W HN 0.399 nan 8.180 nan 0.000 0.502 36 Y N 0.838 121.460 120.300 0.535 0.000 2.570 36 Y HA 0.463 5.013 4.550 0.000 0.000 0.345 36 Y C 0.079 176.167 175.900 0.312 0.000 1.014 36 Y CA -1.330 56.992 58.100 0.370 0.000 1.063 36 Y CB 2.097 40.726 38.460 0.282 0.000 1.272 36 Y HN 0.349 nan 8.280 nan 0.000 0.477 37 Q N 1.432 121.414 119.800 0.302 0.000 2.445 37 Q HA 0.572 4.912 4.340 0.000 0.000 0.281 37 Q C -1.703 174.336 176.000 0.065 0.000 1.101 37 Q CA -0.918 54.878 55.803 -0.011 0.000 0.833 37 Q CB 2.504 31.187 28.738 -0.092 0.000 1.416 37 Q HN 0.768 nan 8.270 nan 0.000 0.451 38 Q N 2.285 122.085 119.800 -0.001 0.000 2.743 38 Q HA 0.205 4.545 4.340 0.000 0.000 0.219 38 Q C -1.725 174.307 176.000 0.053 0.000 0.779 38 Q CA -0.289 55.544 55.803 0.049 0.000 1.089 38 Q CB 1.072 29.850 28.738 0.068 0.000 1.603 38 Q HN 0.593 nan 8.270 nan 0.000 0.511 39 K N 2.270 122.694 120.400 0.040 0.000 2.233 39 K HA 0.364 4.684 4.320 0.000 0.000 0.239 39 K C -2.457 174.177 176.600 0.056 0.000 1.064 39 K CA -1.264 55.057 56.287 0.057 0.000 0.884 39 K CB 0.074 32.608 32.500 0.056 0.000 1.166 39 K HN 0.367 nan 8.250 nan 0.000 0.512 40 P HA -0.028 nan 4.420 nan 0.000 0.255 40 P C -0.465 176.855 177.300 0.033 0.000 1.173 40 P CA 0.831 63.960 63.100 0.049 0.000 0.780 40 P CB -0.096 31.630 31.700 0.044 0.000 0.758 41 G N 3.256 112.073 108.800 0.027 0.000 2.306 41 G HA2 -0.256 3.704 3.960 0.000 0.000 0.274 41 G HA3 -0.256 3.704 3.960 0.000 0.000 0.274 41 G C -0.173 174.730 174.900 0.005 0.000 0.890 41 G CA 0.087 45.193 45.100 0.010 0.000 1.298 41 G HN 0.506 nan 8.290 nan 0.000 0.445 42 K N 0.807 121.208 120.400 0.001 0.000 2.615 42 K HA 0.330 4.650 4.320 0.000 0.000 0.249 42 K C 0.478 177.072 176.600 -0.011 0.000 0.977 42 K CA -0.894 55.393 56.287 0.001 0.000 0.833 42 K CB 2.301 34.809 32.500 0.014 0.000 1.208 42 K HN 0.203 nan 8.250 nan 0.000 0.443 43 V N 4.347 124.250 119.914 -0.019 0.000 3.023 43 V HA -0.177 3.943 4.120 0.000 0.000 0.274 43 V C -2.014 174.068 176.094 -0.019 0.000 1.534 43 V CA 0.093 62.376 62.300 -0.028 0.000 1.504 43 V CB -0.473 31.344 31.823 -0.010 0.000 0.849 43 V HN 0.579 nan 8.190 nan 0.000 0.493 44 P HA 0.197 nan 4.420 nan 0.000 0.267 44 P C -0.486 176.880 177.300 0.110 0.000 1.209 44 P CA 0.013 63.100 63.100 -0.023 0.000 0.763 44 P CB 0.403 31.988 31.700 -0.192 0.000 0.816 45 K N 3.536 124.036 120.400 0.167 0.000 2.156 45 K HA 0.364 4.684 4.320 0.000 0.000 0.271 45 K C -0.590 176.186 176.600 0.293 0.000 0.995 45 K CA -0.923 55.475 56.287 0.186 0.000 0.890 45 K CB 0.618 33.185 32.500 0.111 0.000 1.073 45 K HN 0.247 nan 8.250 nan 0.000 0.454 46 L N 5.057 126.427 121.223 0.246 0.000 2.397 46 L HA 0.185 4.525 4.340 0.000 0.000 0.271 46 L C -0.025 176.890 176.870 0.075 0.000 1.148 46 L CA 0.531 55.420 54.840 0.081 0.000 0.825 46 L CB 0.820 42.922 42.059 0.071 0.000 1.117 46 L HN 0.875 nan 8.230 nan 0.000 0.456 47 L N 4.516 125.771 121.223 0.053 0.000 2.600 47 L HA 0.409 4.749 4.340 0.000 0.000 0.213 47 L C -0.035 176.897 176.870 0.104 0.000 1.045 47 L CA 0.101 55.027 54.840 0.144 0.000 0.863 47 L CB 0.305 42.552 42.059 0.313 0.000 1.189 47 L HN 0.430 nan 8.230 nan 0.000 0.484 48 I N -0.884 119.741 120.570 0.091 0.000 2.722 48 I HA 0.285 4.455 4.170 0.000 0.000 0.295 48 I C -1.407 174.711 176.117 0.001 0.000 1.161 48 I CA -0.882 60.420 61.300 0.003 0.000 1.032 48 I CB 2.490 40.588 38.000 0.163 0.000 1.244 48 I HN -0.070 nan 8.210 nan 0.000 0.421 49 Y N 2.662 122.965 120.300 0.005 0.000 2.662 49 Y HA 0.780 5.330 4.550 0.000 0.000 0.335 49 Y C 0.677 176.561 175.900 -0.026 0.000 1.066 49 Y CA -1.257 56.809 58.100 -0.057 0.000 1.116 49 Y CB 0.885 39.300 38.460 -0.075 0.000 1.308 49 Y HN 0.708 nan 8.280 nan 0.000 0.502 50 A N 0.309 123.210 122.820 0.136 0.000 2.799 50 A HA -0.008 4.312 4.320 0.000 0.000 0.287 50 A C 1.680 179.318 177.584 0.090 0.000 1.484 50 A CA 2.047 54.125 52.037 0.069 0.000 0.813 50 A CB -2.239 16.842 19.000 0.134 0.000 1.009 50 A HN 2.693 nan 8.150 nan 0.000 0.545 51 A N -2.960 119.920 122.820 0.100 0.000 4.625 51 A HA -0.199 4.122 4.320 0.000 0.000 0.257 51 A C 2.038 179.770 177.584 0.245 0.000 0.700 51 A CA 2.929 55.119 52.037 0.255 0.000 1.106 51 A CB -2.170 17.139 19.000 0.516 0.000 1.082 51 A HN 2.654 nan 8.150 nan 0.000 0.700 52 S N -2.978 112.783 115.700 0.102 0.000 2.976 52 S HA 0.537 5.007 4.470 0.000 0.000 0.252 52 S C -0.074 174.485 174.600 -0.068 0.000 0.940 52 S CA 1.032 59.259 58.200 0.045 0.000 1.283 52 S CB -0.235 63.001 63.200 0.059 0.000 1.194 52 S HN 1.472 nan 8.310 nan 0.000 0.662 53 S N 2.416 117.991 115.700 -0.209 0.000 2.438 53 S HA 0.640 5.110 4.470 0.000 0.000 0.316 53 S C -0.313 173.873 174.600 -0.689 0.000 1.084 53 S CA -0.620 57.352 58.200 -0.380 0.000 1.107 53 S CB 0.530 63.522 63.200 -0.347 0.000 0.981 53 S HN 0.572 nan 8.310 nan 0.000 0.466 54 L N 4.633 125.636 121.223 -0.366 0.000 2.483 54 L HA 0.381 4.721 4.340 0.000 0.000 0.276 54 L C 0.150 176.853 176.870 -0.279 0.000 1.213 54 L CA 0.579 55.261 54.840 -0.264 0.000 0.843 54 L CB 0.526 42.525 42.059 -0.100 0.000 1.107 54 L HN 0.690 nan 8.230 nan 0.000 0.487 55 Q N 2.213 121.957 119.800 -0.093 0.000 2.230 55 Q HA 0.439 4.779 4.340 0.000 0.000 0.248 55 Q C -0.246 175.807 176.000 0.087 0.000 0.915 55 Q CA -0.078 55.819 55.803 0.156 0.000 0.900 55 Q CB 1.197 30.046 28.738 0.185 0.000 1.229 55 Q HN 0.864 nan 8.270 nan 0.000 0.439 56 S N 1.809 117.581 115.700 0.121 0.000 2.580 56 S HA 0.417 4.887 4.470 0.000 0.000 0.266 56 S C 1.157 175.769 174.600 0.020 0.000 1.354 56 S CA -0.052 58.181 58.200 0.055 0.000 1.008 56 S CB 0.531 63.765 63.200 0.057 0.000 0.898 56 S HN 1.428 nan 8.310 nan 0.000 0.555 57 G N -0.351 108.447 108.800 -0.003 0.000 2.382 57 G HA2 -0.282 3.678 3.960 0.000 0.000 0.259 57 G HA3 -0.282 3.678 3.960 0.000 0.000 0.259 57 G C 0.165 175.029 174.900 -0.061 0.000 1.009 57 G CA 0.360 45.447 45.100 -0.022 0.000 0.625 57 G HN 1.217 nan 8.290 nan 0.000 0.541 58 V N 3.209 123.078 119.914 -0.076 0.000 2.432 58 V HA 0.396 4.516 4.120 0.000 0.000 0.271 58 V C -0.678 175.275 176.094 -0.234 0.000 1.046 58 V CA -1.161 61.035 62.300 -0.175 0.000 0.945 58 V CB 1.165 32.899 31.823 -0.147 0.000 0.992 58 V HN 0.179 nan 8.190 nan 0.000 0.471 59 P HA -0.101 nan 4.420 nan 0.000 0.275 59 P C 0.797 177.973 177.300 -0.206 0.000 1.255 59 P CA 0.594 63.517 63.100 -0.295 0.000 0.843 59 P CB 0.327 31.783 31.700 -0.407 0.000 0.948 60 S N -1.082 114.567 115.700 -0.085 0.000 2.524 60 S HA 0.018 4.488 4.470 0.000 0.000 0.215 60 S C 1.180 175.831 174.600 0.085 0.000 0.986 60 S CA -0.359 57.840 58.200 -0.001 0.000 0.911 60 S CB -0.325 62.873 63.200 -0.003 0.000 0.805 60 S HN 0.479 nan 8.310 nan 0.000 0.501 61 R N 0.235 120.840 120.500 0.174 0.000 2.328 61 R HA 0.236 4.576 4.340 0.000 0.000 0.200 61 R C -0.915 175.631 176.300 0.410 0.000 0.983 61 R CA -0.021 56.230 56.100 0.253 0.000 1.062 61 R CB -0.514 29.933 30.300 0.245 0.000 0.956 61 R HN 0.315 nan 8.270 nan 0.000 0.479 62 F N 1.296 121.204 119.950 -0.070 0.000 2.402 62 F HA 0.352 4.879 4.527 0.000 0.000 0.355 62 F C 0.063 175.802 175.800 -0.102 0.000 1.123 62 F CA -1.831 56.111 58.000 -0.097 0.000 1.021 62 F CB 1.841 40.802 39.000 -0.065 0.000 1.160 62 F HN -0.109 nan 8.300 nan 0.000 0.451 63 S N 2.393 118.080 115.700 -0.021 0.000 2.498 63 S HA 0.776 5.246 4.470 0.000 0.000 0.317 63 S C -0.224 174.328 174.600 -0.080 0.000 1.090 63 S CA -0.480 57.697 58.200 -0.039 0.000 1.089 63 S CB 0.922 64.091 63.200 -0.051 0.000 0.997 63 S HN 0.856 nan 8.310 nan 0.000 0.470 64 G N 3.279 112.064 108.800 -0.026 0.000 2.347 64 G HA2 0.568 4.528 3.960 0.000 0.000 0.314 64 G HA3 0.568 4.528 3.960 0.000 0.000 0.314 64 G C -0.354 174.587 174.900 0.068 0.000 1.126 64 G CA -0.357 44.760 45.100 0.028 0.000 0.929 64 G HN 0.694 nan 8.290 nan 0.000 0.441 65 S N -0.106 115.648 115.700 0.091 0.000 2.998 65 S HA 0.965 5.435 4.470 0.000 0.000 0.307 65 S C 0.446 175.106 174.600 0.099 0.000 1.063 65 S CA 0.166 58.406 58.200 0.067 0.000 0.895 65 S CB 1.363 64.567 63.200 0.007 0.000 1.362 65 S HN 2.031 nan 8.310 nan 0.000 0.657 66 G N 0.422 109.201 108.800 -0.035 0.000 2.707 66 G HA2 0.282 4.242 3.960 0.000 0.000 0.686 66 G HA3 0.282 4.242 3.960 0.000 0.000 0.686 66 G C -0.563 174.053 174.900 -0.472 0.000 1.315 66 G CA -0.099 44.857 45.100 -0.239 0.000 0.832 66 G HN 1.316 nan 8.290 nan 0.000 0.573 67 S N -0.948 114.204 115.700 -0.913 0.000 2.608 67 S HA 0.688 5.158 4.470 0.000 0.000 0.285 67 S C 1.179 175.386 174.600 -0.656 0.000 1.108 67 S CA 1.258 59.012 58.200 -0.743 0.000 0.858 67 S CB 0.783 63.819 63.200 -0.275 0.000 1.077 67 S HN 3.077 nan 8.310 nan 0.000 0.450 68 G N 3.146 111.753 108.800 -0.322 0.000 5.206 68 G HA2 -0.376 3.584 3.960 0.000 0.000 0.328 68 G HA3 -0.376 3.584 3.960 0.000 0.000 0.328 68 G C 0.941 175.866 174.900 0.041 0.000 1.382 68 G CA 1.787 46.824 45.100 -0.106 0.000 0.994 68 G HN 1.801 nan 8.290 nan 0.000 0.800 69 T N -0.846 113.675 114.554 -0.055 0.000 2.971 69 T HA 0.440 4.790 4.350 0.000 0.000 0.252 69 T C -0.075 174.698 174.700 0.122 0.000 1.022 69 T CA 0.897 63.056 62.100 0.098 0.000 0.980 69 T CB 0.810 69.699 68.868 0.035 0.000 1.044 69 T HN 0.496 nan 8.240 nan 0.000 0.501 70 D N 0.670 120.965 120.400 -0.174 0.000 2.646 70 D HA 0.678 5.318 4.640 0.000 0.000 0.245 70 D C -1.195 174.876 176.300 -0.380 0.000 1.099 70 D CA -0.463 53.499 54.000 -0.063 0.000 0.849 70 D CB 1.757 42.526 40.800 -0.052 0.000 1.448 70 D HN 0.084 nan 8.370 nan 0.000 0.489 71 F N -0.272 119.748 119.950 0.117 0.000 2.643 71 F HA 0.662 5.189 4.527 0.000 0.000 0.314 71 F C 0.256 176.240 175.800 0.307 0.000 1.096 71 F CA -0.541 57.575 58.000 0.193 0.000 0.953 71 F CB 2.367 41.478 39.000 0.184 0.000 1.345 71 F HN -0.017 nan 8.300 nan 0.000 0.468 72 T N 1.643 116.490 114.554 0.489 0.000 2.889 72 T HA 0.575 4.925 4.350 0.000 0.000 0.315 72 T C -2.042 172.612 174.700 -0.076 0.000 1.291 72 T CA -0.529 61.712 62.100 0.234 0.000 1.028 72 T CB 2.225 71.126 68.868 0.055 0.000 1.235 72 T HN 0.558 nan 8.240 nan 0.000 0.491 73 L N 2.304 123.186 121.223 -0.568 0.000 2.377 73 L HA 0.613 4.953 4.340 0.000 0.000 0.270 73 L C -0.594 175.921 176.870 -0.592 0.000 0.991 73 L CA 0.017 54.346 54.840 -0.852 0.000 0.851 73 L CB 1.357 42.413 42.059 -1.672 0.000 1.218 73 L HN 0.659 nan 8.230 nan 0.000 0.420 74 T N 6.049 120.360 114.554 -0.405 0.000 2.795 74 T HA 0.551 4.901 4.350 0.000 0.000 0.282 74 T C 0.018 174.481 174.700 -0.394 0.000 0.980 74 T CA -0.068 61.828 62.100 -0.338 0.000 1.012 74 T CB 0.918 69.665 68.868 -0.201 0.000 0.936 74 T HN 0.365 nan 8.240 nan 0.000 0.457 75 I N 3.334 123.636 120.570 -0.447 0.000 2.460 75 I HA 0.136 4.306 4.170 0.000 0.000 0.277 75 I C 1.601 177.567 176.117 -0.252 0.000 1.057 75 I CA -0.493 60.520 61.300 -0.478 0.000 1.179 75 I CB 1.274 38.843 38.000 -0.718 0.000 1.329 75 I HN 0.760 nan 8.210 nan 0.000 0.478 76 S N 2.516 118.134 115.700 -0.136 0.000 2.440 76 S HA -0.075 4.395 4.470 0.000 0.000 0.240 76 S C 0.835 175.398 174.600 -0.062 0.000 1.014 76 S CA 0.576 58.726 58.200 -0.082 0.000 0.980 76 S CB -0.035 63.142 63.200 -0.040 0.000 0.775 76 S HN 0.534 nan 8.310 nan 0.000 0.499 77 S N 0.594 116.264 115.700 -0.050 0.000 2.599 77 S HA 0.406 4.876 4.470 0.000 0.000 0.269 77 S C -1.204 173.385 174.600 -0.018 0.000 1.135 77 S CA -0.718 57.466 58.200 -0.027 0.000 1.027 77 S CB 0.827 64.029 63.200 0.004 0.000 1.129 77 S HN 0.239 nan 8.310 nan 0.000 0.458 78 L N 4.744 125.934 121.223 -0.056 0.000 2.704 78 L HA 0.191 4.531 4.340 0.000 0.000 0.279 78 L C 0.604 177.500 176.870 0.044 0.000 1.147 78 L CA 0.823 55.612 54.840 -0.086 0.000 0.994 78 L CB -0.326 41.633 42.059 -0.167 0.000 1.332 78 L HN 0.604 nan 8.230 nan 0.000 0.471 79 Q N 6.471 126.319 119.800 0.081 0.000 2.313 79 Q HA 0.130 4.470 4.340 0.000 0.000 0.266 79 Q C -1.243 174.906 176.000 0.250 0.000 0.989 79 Q CA -1.641 54.249 55.803 0.145 0.000 0.890 79 Q CB 0.645 29.466 28.738 0.137 0.000 1.200 79 Q HN 0.374 nan 8.270 nan 0.000 0.396 80 P HA -0.181 nan 4.420 nan 0.000 0.227 80 P C 0.379 177.917 177.300 0.396 0.000 1.145 80 P CA 1.211 64.571 63.100 0.434 0.000 0.769 80 P CB 0.313 32.111 31.700 0.164 0.000 0.769 81 E N -0.760 119.598 120.200 0.264 0.000 2.465 81 E HA 0.007 4.357 4.350 0.000 0.000 0.191 81 E C 0.052 176.791 176.600 0.232 0.000 1.053 81 E CA 0.210 56.735 56.400 0.208 0.000 0.869 81 E CB -0.293 29.485 29.700 0.130 0.000 0.977 81 E HN 0.212 nan 8.360 nan 0.000 0.483 82 D N 0.271 120.818 120.400 0.244 0.000 2.407 82 D HA 0.077 4.717 4.640 0.000 0.000 0.208 82 D C -0.314 176.033 176.300 0.077 0.000 1.083 82 D CA -0.088 54.018 54.000 0.176 0.000 0.844 82 D CB -0.130 40.708 40.800 0.064 0.000 0.967 82 D HN 0.103 nan 8.370 nan 0.000 0.506 83 F N 1.683 121.735 119.950 0.171 0.000 2.678 83 F HA 0.411 4.938 4.527 0.000 0.000 0.358 83 F C 1.059 176.951 175.800 0.154 0.000 1.256 83 F CA -0.500 57.596 58.000 0.159 0.000 1.278 83 F CB -0.355 38.701 39.000 0.092 0.000 1.681 83 F HN -0.162 nan 8.300 nan 0.000 0.661 84 A N 0.486 123.470 122.820 0.273 0.000 3.540 84 A HA 0.875 5.195 4.320 0.000 0.000 0.180 84 A C -0.074 177.578 177.584 0.113 0.000 1.231 84 A CA -0.538 51.567 52.037 0.113 0.000 0.873 84 A CB 0.524 19.473 19.000 -0.086 0.000 1.548 84 A HN 0.211 nan 8.150 nan 0.000 0.570 85 T N 0.085 114.611 114.554 -0.047 0.000 2.841 85 T HA 0.622 4.972 4.350 0.000 0.000 0.283 85 T C -1.746 172.844 174.700 -0.184 0.000 1.000 85 T CA 0.164 62.264 62.100 -0.000 0.000 0.977 85 T CB 0.717 69.614 68.868 0.048 0.000 0.979 85 T HN 0.321 nan 8.240 nan 0.000 0.446 86 Y N 1.475 121.735 120.300 -0.067 0.000 2.364 86 Y HA 0.627 5.177 4.550 0.000 0.000 0.340 86 Y C -0.695 175.227 175.900 0.038 0.000 0.975 86 Y CA -1.152 57.032 58.100 0.140 0.000 1.089 86 Y CB 1.208 39.732 38.460 0.106 0.000 1.192 86 Y HN 0.562 nan 8.280 nan 0.000 0.454 87 Y N 1.065 121.670 120.300 0.508 0.000 2.536 87 Y HA 0.656 5.206 4.550 0.000 0.000 0.347 87 Y C 0.071 176.231 175.900 0.433 0.000 1.000 87 Y CA -1.775 56.579 58.100 0.423 0.000 1.051 87 Y CB 1.378 39.998 38.460 0.267 0.000 1.259 87 Y HN 0.738 nan 8.280 nan 0.000 0.468 88 c N 0.332 119.079 118.600 0.246 0.000 2.486 88 c HA 0.819 5.389 4.570 0.000 0.000 0.348 88 c C -0.766 173.303 174.090 -0.035 0.000 1.203 88 c CA -0.807 55.319 56.329 -0.338 0.000 1.911 88 c CB 1.646 43.575 42.510 -0.968 0.000 2.340 88 c HN 0.838 nan 8.230 nan 0.000 0.511 89 Q N 0.996 120.642 119.800 -0.258 0.000 2.274 89 Q HA 0.239 4.579 4.340 0.000 0.000 0.268 89 Q C -1.312 174.475 176.000 -0.354 0.000 1.015 89 Q CA -0.139 55.468 55.803 -0.326 0.000 0.775 89 Q CB 2.041 30.582 28.738 -0.329 0.000 1.256 89 Q HN 0.867 nan 8.270 nan 0.000 0.442 90 Q N 1.726 121.339 119.800 -0.312 0.000 2.296 90 Q HA 0.187 4.527 4.340 0.000 0.000 0.263 90 Q C -0.781 175.050 176.000 -0.281 0.000 1.026 90 Q CA 0.698 56.357 55.803 -0.240 0.000 0.912 90 Q CB 0.745 29.400 28.738 -0.138 0.000 1.198 90 Q HN 0.675 nan 8.270 nan 0.000 0.407 91 S N 3.867 119.414 115.700 -0.256 0.000 2.847 91 S HA 0.014 4.484 4.470 0.000 0.000 0.254 91 S C 0.505 175.071 174.600 -0.056 0.000 1.039 91 S CA -0.372 57.568 58.200 -0.434 0.000 1.113 91 S CB 0.005 62.884 63.200 -0.535 0.000 1.092 91 S HN 0.700 nan 8.310 nan 0.000 0.620 92 Y N 2.675 122.949 120.300 -0.044 0.000 2.439 92 Y HA 0.231 4.781 4.550 0.000 0.000 0.292 92 Y C 1.373 177.208 175.900 -0.109 0.000 1.130 92 Y CA 0.851 58.902 58.100 -0.082 0.000 1.254 92 Y CB -0.244 38.148 38.460 -0.113 0.000 1.000 92 Y HN 0.292 nan 8.280 nan 0.000 0.554 93 S N -1.538 114.001 115.700 -0.267 0.000 2.481 93 S HA 0.101 4.571 4.470 0.000 0.000 0.267 93 S C 1.520 176.039 174.600 -0.135 0.000 1.174 93 S CA 0.222 58.256 58.200 -0.276 0.000 1.027 93 S CB 0.640 63.780 63.200 -0.099 0.000 1.117 93 S HN 0.410 nan 8.310 nan 0.000 0.495 94 T N 0.698 115.216 114.554 -0.059 0.000 2.866 94 T HA 0.152 4.502 4.350 0.000 0.000 0.250 94 T C 0.731 175.503 174.700 0.121 0.000 1.033 94 T CA 1.020 63.129 62.100 0.014 0.000 1.145 94 T CB -0.900 67.955 68.868 -0.022 0.000 0.866 94 T HN 0.758 nan 8.240 nan 0.000 0.434 95 S N 0.949 116.701 115.700 0.087 0.000 2.565 95 S HA 0.279 4.749 4.470 0.000 0.000 0.274 95 S C -0.541 174.195 174.600 0.226 0.000 1.309 95 S CA -0.636 57.623 58.200 0.098 0.000 1.043 95 S CB 0.114 63.334 63.200 0.032 0.000 0.939 95 S HN 0.596 nan 8.310 nan 0.000 0.504 96 H N 1.852 120.870 119.070 -0.087 0.000 2.788 96 H HA 0.213 4.769 4.556 0.000 0.000 0.254 96 H C 0.066 175.261 175.328 -0.222 0.000 1.541 96 H CA -0.686 55.268 56.048 -0.157 0.000 1.295 96 H CB 0.006 29.655 29.762 -0.188 0.000 1.592 96 H HN 0.576 nan 8.280 nan 0.000 0.545 97 T N 2.568 117.089 114.554 -0.056 0.000 2.926 97 T HA 0.054 4.405 4.350 0.000 0.000 0.307 97 T C 0.160 174.777 174.700 -0.137 0.000 1.059 97 T CA 0.367 62.442 62.100 -0.042 0.000 1.122 97 T CB 0.515 69.383 68.868 0.001 0.000 0.972 97 T HN 0.252 nan 8.240 nan 0.000 0.545 98 F N 0.028 119.994 119.950 0.027 0.000 2.523 98 F HA 0.598 5.125 4.527 0.000 0.000 0.329 98 F C 1.043 176.874 175.800 0.052 0.000 1.061 98 F CA -0.849 57.176 58.000 0.042 0.000 0.967 98 F CB 1.561 40.598 39.000 0.061 0.000 1.218 98 F HN 0.653 nan 8.300 nan 0.000 0.480 99 G N 0.069 109.063 108.800 0.323 0.000 2.504 99 G HA2 0.314 4.274 3.960 0.000 0.000 0.288 99 G HA3 0.314 4.274 3.960 0.000 0.000 0.288 99 G C 0.035 175.068 174.900 0.222 0.000 1.182 99 G CA -0.633 44.579 45.100 0.187 0.000 0.894 99 G HN 0.781 nan 8.290 nan 0.000 0.521 100 Q N -0.015 119.868 119.800 0.137 0.000 2.557 100 Q HA 0.326 4.666 4.340 0.000 0.000 0.217 100 Q C 1.036 177.047 176.000 0.019 0.000 0.978 100 Q CA 0.347 56.215 55.803 0.109 0.000 0.950 100 Q CB -0.318 28.463 28.738 0.072 0.000 0.991 100 Q HN 1.370 nan 8.270 nan 0.000 0.533 101 G N -0.203 108.557 108.800 -0.066 0.000 2.785 101 G HA2 -0.181 3.779 3.960 0.000 0.000 0.685 101 G HA3 -0.181 3.779 3.960 0.000 0.000 0.685 101 G C -0.635 174.131 174.900 -0.224 0.000 1.480 101 G CA -0.284 44.510 45.100 -0.511 0.000 0.915 101 G HN 0.276 nan 8.290 nan 0.000 0.576 102 T N 1.499 115.950 114.554 -0.171 0.000 2.906 102 T HA 0.518 4.868 4.350 0.000 0.000 0.302 102 T C 0.176 174.898 174.700 0.037 0.000 1.002 102 T CA -0.576 61.514 62.100 -0.015 0.000 0.988 102 T CB 1.652 70.550 68.868 0.050 0.000 0.972 102 T HN 0.768 nan 8.240 nan 0.000 0.447 103 K N 3.825 124.249 120.400 0.040 0.000 2.174 103 K HA 0.582 4.902 4.320 0.000 0.000 0.275 103 K C -0.946 175.731 176.600 0.129 0.000 1.015 103 K CA -0.739 55.611 56.287 0.105 0.000 0.933 103 K CB 0.611 33.170 32.500 0.099 0.000 1.025 103 K HN 0.519 nan 8.250 nan 0.000 0.463 104 L N 4.736 126.071 121.223 0.186 0.000 2.343 104 L HA 0.352 4.692 4.340 0.000 0.000 0.278 104 L C -0.188 176.898 176.870 0.360 0.000 0.996 104 L CA -0.863 54.092 54.840 0.192 0.000 0.831 104 L CB 1.534 43.627 42.059 0.057 0.000 1.232 104 L HN 0.804 nan 8.230 nan 0.000 0.413 105 E N 3.934 124.344 120.200 0.350 0.000 2.239 105 E HA 0.655 5.005 4.350 0.000 0.000 0.261 105 E C -0.722 176.109 176.600 0.384 0.000 1.016 105 E CA -0.935 55.677 56.400 0.354 0.000 0.882 105 E CB 1.884 31.781 29.700 0.328 0.000 1.190 105 E HN 0.388 nan 8.360 nan 0.000 0.415 106 I N 0.885 121.481 120.570 0.044 0.000 2.365 106 I HA 0.264 4.434 4.170 0.000 0.000 0.291 106 I C 0.439 176.552 176.117 -0.007 0.000 1.004 106 I CA -0.896 60.310 61.300 -0.157 0.000 1.311 106 I CB 0.935 38.517 38.000 -0.695 0.000 1.401 106 I HN 0.570 nan 8.210 nan 0.000 0.491 107 K N 6.018 126.444 120.400 0.042 0.000 2.138 107 K HA 0.556 4.876 4.320 0.000 0.000 0.251 107 K C -0.619 175.814 176.600 -0.277 0.000 1.015 107 K CA -0.315 55.976 56.287 0.007 0.000 0.917 107 K CB 0.936 33.493 32.500 0.096 0.000 1.021 107 K HN 0.826 nan 8.250 nan 0.000 0.485 108 R N -1.227 119.001 120.500 -0.453 0.000 3.176 108 R HA 0.078 4.418 4.340 0.000 0.000 0.284 108 R C -1.277 174.812 176.300 -0.353 0.000 0.985 108 R CA -0.799 55.049 56.100 -0.420 0.000 0.853 108 R CB -0.623 29.369 30.300 -0.513 0.000 1.309 108 R HN 0.667 nan 8.270 nan 0.000 0.528 109 T N -0.720 113.738 114.554 -0.161 0.000 2.906 109 T HA 0.177 4.527 4.350 0.000 0.000 0.329 109 T C 0.798 175.544 174.700 0.077 0.000 1.091 109 T CA -0.532 61.552 62.100 -0.027 0.000 1.127 109 T CB 0.289 69.150 68.868 -0.012 0.000 1.035 109 T HN 0.419 nan 8.240 nan 0.000 0.547 110 V N 1.759 121.773 119.914 0.168 0.000 2.673 110 V HA 0.427 4.547 4.120 0.000 0.000 0.303 110 V C 0.769 177.008 176.094 0.242 0.000 1.046 110 V CA 0.218 62.684 62.300 0.276 0.000 1.126 110 V CB 0.002 31.947 31.823 0.203 0.000 0.934 110 V HN 1.264 nan 8.190 nan 0.000 0.487 111 A N 4.440 127.466 122.820 0.343 0.000 2.651 111 A HA 0.788 5.108 4.320 0.000 0.000 0.290 111 A C 0.151 177.832 177.584 0.162 0.000 1.185 111 A CA 0.028 52.197 52.037 0.221 0.000 0.746 111 A CB 0.761 19.872 19.000 0.184 0.000 1.213 111 A HN 1.310 nan 8.150 nan 0.000 0.429 112 A N 3.626 126.487 122.820 0.068 0.000 2.339 112 A HA 0.732 5.052 4.320 0.000 0.000 0.272 112 A C -2.430 175.054 177.584 -0.168 0.000 1.182 112 A CA -0.485 51.466 52.037 -0.143 0.000 0.819 112 A CB -0.251 18.727 19.000 -0.037 0.000 1.115 112 A HN 0.580 nan 8.150 nan 0.000 0.512 113 P HA 0.361 nan 4.420 nan 0.000 0.327 113 P C -1.345 175.822 177.300 -0.221 0.000 1.460 113 P CA -0.615 62.386 63.100 -0.165 0.000 1.255 113 P CB 2.019 33.587 31.700 -0.221 0.000 1.836 114 S N 0.590 116.141 115.700 -0.249 0.000 2.510 114 S HA 0.276 4.746 4.470 0.000 0.000 0.279 114 S C 0.405 174.583 174.600 -0.704 0.000 1.284 114 S CA -0.243 57.675 58.200 -0.469 0.000 1.059 114 S CB -0.032 62.848 63.200 -0.533 0.000 0.901 114 S HN 0.212 nan 8.310 nan 0.000 0.491 115 V N 5.173 124.693 119.914 -0.657 0.000 2.417 115 V HA 0.546 4.666 4.120 0.000 0.000 0.291 115 V C -0.574 175.270 176.094 -0.416 0.000 1.024 115 V CA -0.480 61.526 62.300 -0.491 0.000 0.861 115 V CB 0.729 32.398 31.823 -0.257 0.000 0.985 115 V HN 0.821 nan 8.190 nan 0.000 0.436 116 F N 4.515 124.398 119.950 -0.112 0.000 2.576 116 F HA 0.641 5.168 4.527 0.000 0.000 0.313 116 F C -0.217 175.425 175.800 -0.263 0.000 1.078 116 F CA -0.908 56.951 58.000 -0.234 0.000 0.921 116 F CB 2.447 41.255 39.000 -0.319 0.000 1.232 116 F HN 0.301 nan 8.300 nan 0.000 0.459 117 I N 2.865 123.358 120.570 -0.129 0.000 2.418 117 I HA 0.430 4.600 4.170 0.000 0.000 0.287 117 I C -1.609 174.344 176.117 -0.275 0.000 1.008 117 I CA -0.529 60.730 61.300 -0.068 0.000 1.104 117 I CB 1.068 39.130 38.000 0.103 0.000 1.264 117 I HN 0.404 nan 8.210 nan 0.000 0.438 118 F N 9.161 129.148 119.950 0.063 0.000 2.402 118 F HA 0.523 5.050 4.527 0.000 0.000 0.355 118 F C -1.973 173.788 175.800 -0.066 0.000 1.123 118 F CA -2.054 55.925 58.000 -0.035 0.000 1.021 118 F CB 0.883 39.886 39.000 0.006 0.000 1.160 118 F HN 0.288 nan 8.300 nan 0.000 0.451 119 P HA 0.206 nan 4.420 nan 0.000 0.277 119 P C -2.695 174.610 177.300 0.009 0.000 1.276 119 P CA -1.360 61.690 63.100 -0.084 0.000 0.788 119 P CB 0.279 31.735 31.700 -0.407 0.000 1.114 120 P HA 0.112 nan 4.420 nan 0.000 0.281 120 P C -0.293 176.959 177.300 -0.080 0.000 1.249 120 P CA -0.199 62.834 63.100 -0.111 0.000 0.810 120 P CB 0.663 32.186 31.700 -0.294 0.000 1.008 121 S N 0.159 115.814 115.700 -0.074 0.000 2.616 121 S HA 0.191 4.661 4.470 0.000 0.000 0.277 121 S C 0.886 175.452 174.600 -0.057 0.000 1.234 121 S CA -0.585 57.585 58.200 -0.049 0.000 1.028 121 S CB 0.653 63.827 63.200 -0.044 0.000 0.988 121 S HN 0.378 nan 8.310 nan 0.000 0.522 122 D N 1.643 122.025 120.400 -0.030 0.000 2.149 122 D HA -0.150 4.490 4.640 0.000 0.000 0.198 122 D C 1.415 177.696 176.300 -0.032 0.000 0.990 122 D CA 1.661 55.647 54.000 -0.024 0.000 0.839 122 D CB -0.151 40.647 40.800 -0.004 0.000 0.948 122 D HN 0.748 nan 8.370 nan 0.000 0.460 123 E N 0.707 120.888 120.200 -0.031 0.000 2.219 123 E HA -0.213 4.137 4.350 0.000 0.000 0.198 123 E C 1.925 178.500 176.600 -0.040 0.000 0.998 123 E CA 0.841 57.222 56.400 -0.031 0.000 0.818 123 E CB -0.221 29.461 29.700 -0.031 0.000 0.741 123 E HN 0.419 nan 8.360 nan 0.000 0.477 124 Q N -0.210 119.556 119.800 -0.057 0.000 2.391 124 Q HA 0.060 4.400 4.340 0.000 0.000 0.211 124 Q C 1.835 177.787 176.000 -0.081 0.000 0.908 124 Q CA 0.092 55.852 55.803 -0.071 0.000 0.920 124 Q CB 0.246 28.930 28.738 -0.091 0.000 1.056 124 Q HN 0.316 nan 8.270 nan 0.000 0.523 125 L N 0.465 121.639 121.223 -0.082 0.000 2.044 125 L HA -0.114 4.226 4.340 0.000 0.000 0.205 125 L C 2.087 178.935 176.870 -0.038 0.000 1.075 125 L CA 0.915 55.710 54.840 -0.075 0.000 0.747 125 L CB -0.219 41.806 42.059 -0.057 0.000 0.903 125 L HN 0.031 nan 8.230 nan 0.000 0.435 126 K N 0.035 120.419 120.400 -0.027 0.000 2.211 126 K HA -0.102 4.218 4.320 0.000 0.000 0.204 126 K C 2.233 178.822 176.600 -0.019 0.000 1.047 126 K CA 0.960 57.238 56.287 -0.016 0.000 0.935 126 K CB -0.452 32.041 32.500 -0.012 0.000 0.728 126 K HN 0.111 nan 8.250 nan 0.000 0.452 127 S N -1.283 114.400 115.700 -0.029 0.000 2.348 127 S HA -0.036 4.434 4.470 0.000 0.000 0.221 127 S C 1.640 176.225 174.600 -0.025 0.000 1.033 127 S CA 1.576 59.758 58.200 -0.029 0.000 1.010 127 S CB -0.156 63.021 63.200 -0.038 0.000 0.891 127 S HN 0.594 nan 8.310 nan 0.000 0.442 128 G N -0.599 108.182 108.800 -0.032 0.000 3.211 128 G HA2 -0.088 3.872 3.960 0.000 0.000 0.202 128 G HA3 -0.088 3.872 3.960 0.000 0.000 0.202 128 G C 0.297 175.179 174.900 -0.031 0.000 1.035 128 G CA 0.194 45.281 45.100 -0.022 0.000 0.846 128 G HN 0.711 nan 8.290 nan 0.000 0.464 129 T N 0.132 114.657 114.554 -0.050 0.000 2.856 129 T HA 0.805 5.155 4.350 0.000 0.000 0.283 129 T C 0.041 174.667 174.700 -0.124 0.000 1.008 129 T CA 0.839 62.901 62.100 -0.063 0.000 0.997 129 T CB 1.542 70.383 68.868 -0.044 0.000 0.992 129 T HN 1.468 nan 8.240 nan 0.000 0.454 130 A N 2.836 125.552 122.820 -0.173 0.000 2.295 130 A HA 0.737 5.057 4.320 0.000 0.000 0.318 130 A C -0.029 177.419 177.584 -0.226 0.000 1.134 130 A CA -0.754 51.082 52.037 -0.336 0.000 0.827 130 A CB 0.971 19.547 19.000 -0.707 0.000 1.136 130 A HN 0.938 nan 8.150 nan 0.000 0.493 131 S N 0.907 116.470 115.700 -0.229 0.000 2.383 131 S HA 0.361 4.831 4.470 0.000 0.000 0.196 131 S C -0.395 174.152 174.600 -0.087 0.000 1.364 131 S CA -0.529 57.593 58.200 -0.130 0.000 1.212 131 S CB 0.570 63.721 63.200 -0.082 0.000 1.171 131 S HN 0.587 nan 8.310 nan 0.000 0.456 132 V N 2.156 122.013 119.914 -0.096 0.000 3.185 132 V HA 0.466 4.586 4.120 0.000 0.000 0.305 132 V C 0.240 176.429 176.094 0.159 0.000 1.090 132 V CA -0.264 62.057 62.300 0.035 0.000 1.107 132 V CB 1.314 33.129 31.823 -0.012 0.000 1.061 132 V HN 0.602 nan 8.190 nan 0.000 0.480 133 V N 1.516 121.649 119.914 0.365 0.000 2.808 133 V HA 0.363 4.483 4.120 0.000 0.000 0.308 133 V C -0.733 175.693 176.094 0.553 0.000 1.099 133 V CA -0.531 62.036 62.300 0.445 0.000 0.920 133 V CB 1.988 33.992 31.823 0.301 0.000 1.014 133 V HN 1.028 nan 8.190 nan 0.000 0.425 134 c N 6.055 124.944 118.600 0.482 0.000 2.379 134 c HA 0.828 5.398 4.570 0.000 0.000 0.323 134 c C -0.490 173.718 174.090 0.198 0.000 1.262 134 c CA -0.553 55.916 56.329 0.233 0.000 1.581 134 c CB 0.469 42.922 42.510 -0.095 0.000 2.221 134 c HN 0.900 nan 8.230 nan 0.000 0.497 135 L N 6.748 128.081 121.223 0.183 0.000 2.342 135 L HA 0.653 4.993 4.340 0.000 0.000 0.276 135 L C -1.373 175.500 176.870 0.005 0.000 0.997 135 L CA -0.334 54.609 54.840 0.171 0.000 0.838 135 L CB 0.941 43.215 42.059 0.358 0.000 1.224 135 L HN 0.556 nan 8.230 nan 0.000 0.416 136 L N 4.818 126.036 121.223 -0.008 0.000 2.283 136 L HA 0.395 4.735 4.340 0.000 0.000 0.287 136 L C 0.007 176.920 176.870 0.071 0.000 1.073 136 L CA 0.247 55.035 54.840 -0.086 0.000 0.822 136 L CB 0.565 42.507 42.059 -0.194 0.000 1.186 136 L HN 0.599 nan 8.230 nan 0.000 0.436 137 N N 3.202 121.875 118.700 -0.046 0.000 2.438 137 N HA 0.275 5.015 4.740 0.000 0.000 0.282 137 N C -0.701 174.865 175.510 0.093 0.000 1.037 137 N CA -0.351 52.720 53.050 0.034 0.000 0.942 137 N CB 0.365 38.821 38.487 -0.052 0.000 1.136 137 N HN 0.557 nan 8.380 nan 0.000 0.481 138 N N 1.934 120.698 118.700 0.106 0.000 2.536 138 N HA -0.246 4.494 4.740 0.000 0.000 0.299 138 N C -1.347 174.234 175.510 0.118 0.000 1.309 138 N CA 0.637 53.716 53.050 0.048 0.000 0.696 138 N CB -1.165 37.336 38.487 0.023 0.000 0.965 138 N HN 0.452 nan 8.380 nan 0.000 0.530 139 F N -0.093 119.874 119.950 0.028 0.000 2.664 139 F HA 0.834 5.361 4.527 0.000 0.000 0.317 139 F C -1.183 174.760 175.800 0.238 0.000 1.108 139 F CA -1.402 56.589 58.000 -0.015 0.000 0.957 139 F CB 1.356 40.174 39.000 -0.304 0.000 1.365 139 F HN 0.155 nan 8.300 nan 0.000 0.475 140 Y N 2.094 122.605 120.300 0.352 0.000 2.480 140 Y HA 0.572 5.122 4.550 0.000 0.000 0.329 140 Y C -3.024 173.206 175.900 0.549 0.000 1.127 140 Y CA -2.060 56.276 58.100 0.393 0.000 1.037 140 Y CB 2.618 41.194 38.460 0.193 0.000 1.320 140 Y HN 0.550 nan 8.280 nan 0.000 0.446 141 P HA 0.176 nan 4.420 nan 0.000 0.279 141 P C 0.066 177.233 177.300 -0.222 0.000 1.282 141 P CA -0.272 62.247 63.100 -0.968 0.000 0.788 141 P CB 1.089 32.272 31.700 -0.862 0.000 1.139 142 R N -0.236 119.926 120.500 -0.564 0.000 2.397 142 R HA -0.126 4.214 4.340 0.000 0.000 0.213 142 R C -0.240 175.986 176.300 -0.124 0.000 1.102 142 R CA 0.903 56.581 56.100 -0.704 0.000 1.040 142 R CB -0.288 29.263 30.300 -1.247 0.000 0.844 142 R HN 0.440 nan 8.270 nan 0.000 0.478 143 E N 0.580 120.755 120.200 -0.041 0.000 1.936 143 E HA 0.249 4.599 4.350 0.000 0.000 0.267 143 E C -0.921 175.686 176.600 0.010 0.000 1.076 143 E CA -0.128 56.250 56.400 -0.036 0.000 0.870 143 E CB 1.497 31.134 29.700 -0.105 0.000 1.093 143 E HN 0.238 nan 8.360 nan 0.000 0.411 144 A N 3.568 126.392 122.820 0.007 0.000 2.305 144 A HA 0.535 4.855 4.320 0.000 0.000 0.322 144 A C -0.359 177.155 177.584 -0.116 0.000 1.187 144 A CA -0.747 51.195 52.037 -0.158 0.000 0.825 144 A CB 0.840 19.601 19.000 -0.399 0.000 1.164 144 A HN 0.372 nan 8.150 nan 0.000 0.498 145 K N 2.306 122.627 120.400 -0.132 0.000 2.323 145 K HA 0.605 4.925 4.320 0.000 0.000 0.259 145 K C -1.735 174.784 176.600 -0.135 0.000 0.947 145 K CA -0.378 55.847 56.287 -0.102 0.000 0.819 145 K CB 1.493 33.945 32.500 -0.081 0.000 1.109 145 K HN 0.457 nan 8.250 nan 0.000 0.429 146 V N 3.721 123.557 119.914 -0.129 0.000 2.443 146 V HA 0.276 4.396 4.120 0.000 0.000 0.293 146 V C -0.808 175.188 176.094 -0.163 0.000 1.021 146 V CA -0.899 61.285 62.300 -0.194 0.000 0.848 146 V CB 1.313 32.996 31.823 -0.234 0.000 0.998 146 V HN 0.754 nan 8.190 nan 0.000 0.424 147 Q N 3.527 123.225 119.800 -0.169 0.000 2.368 147 Q HA 0.422 4.762 4.340 0.000 0.000 0.263 147 Q C -1.310 174.658 176.000 -0.053 0.000 1.009 147 Q CA -0.215 55.545 55.803 -0.071 0.000 0.818 147 Q CB 1.125 29.841 28.738 -0.036 0.000 1.239 147 Q HN 0.720 nan 8.270 nan 0.000 0.464 148 W N 3.798 125.108 121.300 0.017 0.000 2.266 148 W HA 0.302 4.962 4.660 0.000 0.000 0.317 148 W C 0.075 176.594 176.519 -0.000 0.000 1.310 148 W CA -0.358 57.005 57.345 0.031 0.000 1.207 148 W CB 0.883 30.375 29.460 0.053 0.000 1.199 148 W HN 0.319 nan 8.180 nan 0.000 0.544 149 K N 3.345 123.939 120.400 0.324 0.000 2.616 149 K HA 0.351 4.671 4.320 0.000 0.000 0.241 149 K C -1.172 175.437 176.600 0.016 0.000 0.961 149 K CA -0.698 55.659 56.287 0.116 0.000 0.942 149 K CB 1.620 34.153 32.500 0.055 0.000 1.153 149 K HN 0.136 nan 8.250 nan 0.000 0.452 150 V N 3.048 122.891 119.914 -0.120 0.000 2.432 150 V HA 0.037 4.157 4.120 0.000 0.000 0.275 150 V C 0.600 176.455 176.094 -0.398 0.000 1.043 150 V CA -0.293 61.775 62.300 -0.387 0.000 0.925 150 V CB 1.107 32.609 31.823 -0.534 0.000 0.985 150 V HN 0.862 nan 8.190 nan 0.000 0.466 151 D N 5.181 125.346 120.400 -0.391 0.000 2.720 151 D HA -0.221 4.419 4.640 0.000 0.000 0.229 151 D C 1.102 177.310 176.300 -0.154 0.000 1.198 151 D CA 1.064 54.926 54.000 -0.231 0.000 0.639 151 D CB -0.484 40.228 40.800 -0.146 0.000 1.003 151 D HN 0.891 nan 8.370 nan 0.000 0.411 152 N N -2.953 115.673 118.700 -0.123 0.000 2.895 152 N HA -0.262 4.478 4.740 0.000 0.000 0.237 152 N C 0.357 175.826 175.510 -0.069 0.000 0.934 152 N CA 1.482 54.487 53.050 -0.075 0.000 0.984 152 N CB -1.198 37.257 38.487 -0.054 0.000 1.089 152 N HN 0.560 nan 8.380 nan 0.000 0.604 153 A N 0.897 123.655 122.820 -0.103 0.000 2.351 153 A HA 0.485 4.805 4.320 0.000 0.000 0.257 153 A C 0.550 178.104 177.584 -0.049 0.000 1.087 153 A CA -0.188 51.801 52.037 -0.081 0.000 0.798 153 A CB 0.553 19.482 19.000 -0.119 0.000 1.033 153 A HN 0.187 nan 8.150 nan 0.000 0.488 154 L N 2.441 123.651 121.223 -0.022 0.000 2.278 154 L HA 0.220 4.560 4.340 0.000 0.000 0.287 154 L C -0.294 176.588 176.870 0.020 0.000 1.072 154 L CA 0.004 54.849 54.840 0.008 0.000 0.819 154 L CB 1.049 43.113 42.059 0.008 0.000 1.176 154 L HN 0.710 nan 8.230 nan 0.000 0.435 155 Q N 2.512 122.349 119.800 0.062 0.000 2.243 155 Q HA 0.432 4.772 4.340 0.000 0.000 0.252 155 Q C -0.616 175.439 176.000 0.092 0.000 0.909 155 Q CA -0.119 55.726 55.803 0.070 0.000 0.922 155 Q CB 2.170 30.966 28.738 0.095 0.000 1.215 155 Q HN 0.525 nan 8.270 nan 0.000 0.427 156 S N -0.445 115.291 115.700 0.060 0.000 2.566 156 S HA 0.587 5.057 4.470 0.000 0.000 0.273 156 S C 0.329 174.956 174.600 0.045 0.000 1.157 156 S CA 0.417 58.653 58.200 0.061 0.000 0.938 156 S CB 1.076 64.302 63.200 0.044 0.000 1.087 156 S HN 0.827 nan 8.310 nan 0.000 0.474 157 G N 4.589 113.419 108.800 0.050 0.000 2.284 157 G HA2 -0.308 3.652 3.960 0.000 0.000 0.230 157 G HA3 -0.308 3.652 3.960 0.000 0.000 0.230 157 G C 0.670 175.586 174.900 0.027 0.000 1.021 157 G CA 0.775 45.896 45.100 0.036 0.000 0.619 157 G HN 0.764 nan 8.290 nan 0.000 0.510 158 N N 1.631 120.341 118.700 0.016 0.000 2.173 158 N HA 0.140 4.880 4.740 0.000 0.000 0.184 158 N C 1.590 177.090 175.510 -0.016 0.000 1.025 158 N CA 1.663 54.706 53.050 -0.012 0.000 0.852 158 N CB -0.712 37.746 38.487 -0.048 0.000 0.998 158 N HN 1.083 nan 8.380 nan 0.000 0.427 159 S N -1.007 114.694 115.700 0.002 0.000 2.686 159 S HA 0.397 4.867 4.470 0.000 0.000 0.270 159 S C -0.305 174.359 174.600 0.106 0.000 1.194 159 S CA -0.729 57.503 58.200 0.052 0.000 0.990 159 S CB 1.319 64.611 63.200 0.153 0.000 1.029 159 S HN 0.282 nan 8.310 nan 0.000 0.560 160 Q N 0.073 119.953 119.800 0.133 0.000 2.340 160 Q HA 0.371 4.711 4.340 0.000 0.000 0.276 160 Q C -1.417 174.666 176.000 0.138 0.000 1.048 160 Q CA -0.628 55.243 55.803 0.114 0.000 0.832 160 Q CB 2.408 31.192 28.738 0.077 0.000 1.373 160 Q HN 0.895 nan 8.270 nan 0.000 0.409 161 E N 0.205 120.474 120.200 0.116 0.000 2.263 161 E HA 0.726 5.076 4.350 0.000 0.000 0.264 161 E C -1.254 175.402 176.600 0.093 0.000 0.923 161 E CA -0.778 55.691 56.400 0.115 0.000 0.802 161 E CB 2.308 32.069 29.700 0.102 0.000 1.228 161 E HN 0.310 nan 8.360 nan 0.000 0.417 162 S N 1.519 117.279 115.700 0.099 0.000 2.668 162 S HA 0.353 4.823 4.470 0.000 0.000 0.277 162 S C -1.348 173.316 174.600 0.107 0.000 1.170 162 S CA -0.667 57.587 58.200 0.090 0.000 0.994 162 S CB 1.317 64.565 63.200 0.081 0.000 1.051 162 S HN 0.403 nan 8.310 nan 0.000 0.484 163 V N 4.075 124.052 119.914 0.105 0.000 2.472 163 V HA 0.472 4.592 4.120 0.000 0.000 0.290 163 V C 1.172 177.347 176.094 0.135 0.000 1.037 163 V CA -0.544 61.835 62.300 0.132 0.000 0.908 163 V CB 1.622 33.514 31.823 0.114 0.000 0.985 163 V HN 0.958 nan 8.190 nan 0.000 0.454 164 T N 3.205 117.846 114.554 0.144 0.000 2.795 164 T HA 0.056 4.406 4.350 0.000 0.000 0.314 164 T C 0.114 174.896 174.700 0.138 0.000 1.069 164 T CA -0.056 62.108 62.100 0.107 0.000 1.071 164 T CB 0.402 69.311 68.868 0.068 0.000 0.988 164 T HN 0.723 nan 8.240 nan 0.000 0.543 165 E N 1.745 121.987 120.200 0.069 0.000 2.313 165 E HA 0.124 4.474 4.350 0.000 0.000 0.272 165 E C -0.100 176.441 176.600 -0.100 0.000 1.038 165 E CA -0.362 56.076 56.400 0.063 0.000 0.863 165 E CB 1.077 30.805 29.700 0.046 0.000 1.060 165 E HN 0.666 nan 8.360 nan 0.000 0.402 166 Q N 2.495 122.134 119.800 -0.268 0.000 2.549 166 Q HA -0.172 4.168 4.340 0.000 0.000 0.347 166 Q C -0.147 175.642 176.000 -0.350 0.000 1.081 166 Q CA 0.388 55.803 55.803 -0.647 0.000 1.093 166 Q CB 0.384 28.761 28.738 -0.601 0.000 1.067 166 Q HN 0.327 nan 8.270 nan 0.000 0.398 167 D N 2.215 122.401 120.400 -0.357 0.000 2.525 167 D HA -0.087 4.553 4.640 0.000 0.000 0.235 167 D C 0.478 176.665 176.300 -0.188 0.000 1.137 167 D CA 0.485 54.356 54.000 -0.214 0.000 0.868 167 D CB 1.275 41.958 40.800 -0.195 0.000 1.180 167 D HN 0.661 nan 8.370 nan 0.000 0.465 168 S N 3.483 119.106 115.700 -0.129 0.000 2.348 168 S HA -0.143 4.327 4.470 0.000 0.000 0.219 168 S C 1.833 176.365 174.600 -0.113 0.000 1.033 168 S CA 1.374 59.506 58.200 -0.113 0.000 0.974 168 S CB -0.024 63.134 63.200 -0.070 0.000 0.868 168 S HN 0.619 nan 8.310 nan 0.000 0.459 169 K N 1.216 121.561 120.400 -0.090 0.000 1.991 169 K HA -0.131 4.189 4.320 0.000 0.000 0.212 169 K C 0.295 176.837 176.600 -0.097 0.000 1.049 169 K CA 1.815 58.055 56.287 -0.078 0.000 0.932 169 K CB -0.692 31.773 32.500 -0.058 0.000 0.717 169 K HN 0.561 nan 8.250 nan 0.000 0.441 170 D N 0.381 120.716 120.400 -0.109 0.000 2.963 170 D HA 0.122 4.762 4.640 0.000 0.000 0.361 170 D C -0.708 175.495 176.300 -0.163 0.000 1.317 170 D CA -0.473 53.455 54.000 -0.120 0.000 0.832 170 D CB 0.697 41.445 40.800 -0.086 0.000 1.135 170 D HN 0.070 nan 8.370 nan 0.000 0.476 171 S N 0.101 115.674 115.700 -0.211 0.000 3.165 171 S HA -0.218 4.252 4.470 0.000 0.000 0.411 171 S C 0.873 175.322 174.600 -0.252 0.000 0.926 171 S CA 1.460 59.497 58.200 -0.271 0.000 1.187 171 S CB -1.616 61.398 63.200 -0.311 0.000 0.851 171 S HN 0.838 nan 8.310 nan 0.000 0.451 172 T N -2.124 112.299 114.554 -0.220 0.000 2.923 172 T HA 0.730 5.080 4.350 0.000 0.000 0.281 172 T C -0.258 174.227 174.700 -0.360 0.000 0.995 172 T CA -0.767 61.243 62.100 -0.151 0.000 0.985 172 T CB 0.935 69.761 68.868 -0.069 0.000 1.114 172 T HN 0.116 nan 8.240 nan 0.000 0.548 173 Y N -0.780 119.298 120.300 -0.371 0.000 2.621 173 Y HA 0.661 5.211 4.550 0.000 0.000 0.334 173 Y C 0.389 175.957 175.900 -0.554 0.000 1.074 173 Y CA -0.809 56.964 58.100 -0.545 0.000 1.149 173 Y CB 2.551 40.484 38.460 -0.878 0.000 1.302 173 Y HN 0.736 nan 8.280 nan 0.000 0.501 174 S N 1.647 117.299 115.700 -0.080 0.000 2.614 174 S HA 0.517 4.987 4.470 0.000 0.000 0.275 174 S C -1.677 173.064 174.600 0.234 0.000 1.161 174 S CA -0.638 57.633 58.200 0.117 0.000 0.969 174 S CB 1.215 64.465 63.200 0.083 0.000 1.059 174 S HN 0.552 nan 8.310 nan 0.000 0.482 175 L N 2.623 124.077 121.223 0.385 0.000 2.333 175 L HA 0.868 5.208 4.340 0.000 0.000 0.269 175 L C -0.435 176.544 176.870 0.181 0.000 1.010 175 L CA -0.210 54.801 54.840 0.284 0.000 0.818 175 L CB 1.953 44.214 42.059 0.335 0.000 1.306 175 L HN 0.638 nan 8.230 nan 0.000 0.430 176 S N 2.282 118.072 115.700 0.150 0.000 2.519 176 S HA 0.610 5.080 4.470 0.000 0.000 0.309 176 S C -1.017 173.671 174.600 0.147 0.000 1.100 176 S CA -0.442 57.844 58.200 0.144 0.000 1.059 176 S CB 1.527 64.804 63.200 0.127 0.000 1.008 176 S HN 0.701 nan 8.310 nan 0.000 0.478 177 S N 2.976 118.785 115.700 0.181 0.000 2.513 177 S HA 0.778 5.248 4.470 0.000 0.000 0.299 177 S C -1.128 173.689 174.600 0.363 0.000 1.087 177 S CA -0.350 58.000 58.200 0.250 0.000 1.012 177 S CB 1.406 64.722 63.200 0.195 0.000 1.044 177 S HN 0.767 nan 8.310 nan 0.000 0.485 178 T N 4.817 119.579 114.554 0.346 0.000 3.078 178 T HA 0.250 4.600 4.350 0.000 0.000 0.328 178 T C -0.742 174.023 174.700 0.108 0.000 0.987 178 T CA -0.396 61.855 62.100 0.252 0.000 1.049 178 T CB 0.695 69.646 68.868 0.138 0.000 1.011 178 T HN 0.588 nan 8.240 nan 0.000 0.463 179 L N 4.073 125.238 121.223 -0.097 0.000 2.404 179 L HA 0.403 4.743 4.340 0.000 0.000 0.277 179 L C -0.133 176.580 176.870 -0.262 0.000 1.184 179 L CA 0.496 55.047 54.840 -0.482 0.000 1.013 179 L CB -0.270 40.906 42.059 -1.472 0.000 1.318 179 L HN 0.446 nan 8.230 nan 0.000 0.435 180 T N 5.583 120.061 114.554 -0.127 0.000 2.738 180 T HA 0.464 4.814 4.350 0.000 0.000 0.298 180 T C 0.115 174.783 174.700 -0.053 0.000 0.962 180 T CA -0.295 61.756 62.100 -0.082 0.000 0.972 180 T CB 0.898 69.738 68.868 -0.047 0.000 0.928 180 T HN 0.271 nan 8.240 nan 0.000 0.474 181 L N 2.306 123.510 121.223 -0.032 0.000 2.793 181 L HA 0.717 5.057 4.340 0.000 0.000 0.242 181 L C 0.369 177.251 176.870 0.021 0.000 1.315 181 L CA -0.544 54.314 54.840 0.029 0.000 1.263 181 L CB 0.884 43.023 42.059 0.134 0.000 2.076 181 L HN 0.666 nan 8.230 nan 0.000 0.575 182 S N -1.345 114.395 115.700 0.067 0.000 2.721 182 S HA 0.314 4.784 4.470 0.000 0.000 0.264 182 S C 0.388 175.045 174.600 0.096 0.000 1.161 182 S CA -0.786 57.441 58.200 0.046 0.000 1.113 182 S CB 1.377 64.598 63.200 0.035 0.000 1.079 182 S HN 0.570 nan 8.310 nan 0.000 0.479 183 K N 2.266 122.717 120.400 0.084 0.000 2.666 183 K HA -0.434 3.886 4.320 0.000 0.000 0.196 183 K C 2.004 178.717 176.600 0.189 0.000 0.808 183 K CA 2.665 59.045 56.287 0.155 0.000 0.967 183 K CB -1.319 31.224 32.500 0.072 0.000 1.358 183 K HN 0.860 nan 8.250 nan 0.000 0.576 184 A N 0.914 123.798 122.820 0.106 0.000 1.859 184 A HA -0.313 4.007 4.320 0.000 0.000 0.218 184 A C 1.799 179.437 177.584 0.089 0.000 1.242 184 A CA 2.819 54.901 52.037 0.076 0.000 0.661 184 A CB -1.268 17.761 19.000 0.049 0.000 0.842 184 A HN 0.680 nan 8.150 nan 0.000 0.455 185 D N -2.481 117.984 120.400 0.107 0.000 2.190 185 D HA -0.169 4.471 4.640 0.000 0.000 0.200 185 D C 1.639 178.066 176.300 0.211 0.000 0.992 185 D CA 1.597 55.678 54.000 0.134 0.000 0.854 185 D CB -0.259 40.625 40.800 0.140 0.000 0.936 185 D HN 0.615 nan 8.370 nan 0.000 0.462 186 Y N 1.379 121.749 120.300 0.117 0.000 2.352 186 Y HA -0.081 4.469 4.550 0.000 0.000 0.292 186 Y C 1.367 177.372 175.900 0.175 0.000 1.136 186 Y CA 1.123 59.324 58.100 0.169 0.000 1.227 186 Y CB 0.228 38.732 38.460 0.073 0.000 0.991 186 Y HN 0.018 nan 8.280 nan 0.000 0.545 187 E N -0.545 119.691 120.200 0.060 0.000 2.474 187 E HA 0.012 4.362 4.350 0.000 0.000 0.195 187 E C 0.847 177.379 176.600 -0.113 0.000 1.039 187 E CA 0.079 56.459 56.400 -0.033 0.000 0.881 187 E CB 0.136 29.868 29.700 0.053 0.000 0.970 187 E HN 0.442 nan 8.360 nan 0.000 0.486 188 K N 1.117 121.412 120.400 -0.175 0.000 2.551 188 K HA 0.105 4.425 4.320 0.000 0.000 0.204 188 K C -0.211 175.868 176.600 -0.867 0.000 1.033 188 K CA 0.337 56.371 56.287 -0.421 0.000 1.187 188 K CB 0.163 32.408 32.500 -0.425 0.000 0.900 188 K HN 0.109 nan 8.250 nan 0.000 0.499 189 H N -1.110 117.866 119.070 -0.157 0.000 3.068 189 H HA 0.087 4.643 4.556 0.000 0.000 0.342 189 H C -0.042 175.123 175.328 -0.272 0.000 1.284 189 H CA -0.640 55.260 56.048 -0.246 0.000 1.181 189 H CB 1.829 31.363 29.762 -0.379 0.000 1.898 189 H HN -0.146 nan 8.280 nan 0.000 0.540 190 K N 0.850 121.163 120.400 -0.146 0.000 2.286 190 K HA 0.223 4.543 4.320 0.000 0.000 0.203 190 K C -0.220 176.235 176.600 -0.242 0.000 1.078 190 K CA 0.468 56.665 56.287 -0.151 0.000 0.957 190 K CB 0.794 33.239 32.500 -0.091 0.000 1.018 190 K HN 0.175 nan 8.250 nan 0.000 0.484 191 V N 2.768 122.493 119.914 -0.314 0.000 2.370 191 V HA 0.291 4.411 4.120 0.000 0.000 0.279 191 V C -1.117 174.694 176.094 -0.473 0.000 1.029 191 V CA -0.693 61.418 62.300 -0.314 0.000 0.870 191 V CB 0.617 32.341 31.823 -0.165 0.000 0.984 191 V HN 0.112 nan 8.190 nan 0.000 0.451 192 Y N 2.757 122.856 120.300 -0.335 0.000 2.377 192 Y HA 0.800 5.350 4.550 0.000 0.000 0.339 192 Y C 0.366 176.334 175.900 0.113 0.000 1.011 192 Y CA -0.412 57.609 58.100 -0.132 0.000 1.093 192 Y CB 2.158 40.474 38.460 -0.240 0.000 1.201 192 Y HN 0.763 nan 8.280 nan 0.000 0.455 193 A N 0.813 123.890 122.820 0.428 0.000 2.594 193 A HA 0.668 4.988 4.320 0.000 0.000 0.295 193 A C -1.176 176.545 177.584 0.229 0.000 1.071 193 A CA -0.747 51.475 52.037 0.309 0.000 0.685 193 A CB 0.645 19.723 19.000 0.131 0.000 1.285 193 A HN 1.053 nan 8.150 nan 0.000 0.405 194 c N 0.574 119.065 118.600 -0.181 0.000 3.465 194 c HA 0.618 5.188 4.570 0.000 0.000 0.193 194 c C 0.108 173.959 174.090 -0.399 0.000 1.515 194 c CA -0.574 55.355 56.329 -0.667 0.000 1.340 194 c CB -1.250 40.245 42.510 -1.691 0.000 1.928 194 c HN 0.990 nan 8.230 nan 0.000 0.510 195 E N 1.549 121.625 120.200 -0.207 0.000 2.708 195 E HA 0.216 4.566 4.350 0.000 0.000 0.260 195 E C -0.580 175.907 176.600 -0.188 0.000 0.937 195 E CA 0.602 56.911 56.400 -0.152 0.000 0.953 195 E CB 0.672 30.318 29.700 -0.090 0.000 0.915 195 E HN 0.623 nan 8.360 nan 0.000 0.487 196 V N 3.683 123.495 119.914 -0.170 0.000 2.769 196 V HA 0.478 4.598 4.120 0.000 0.000 0.312 196 V C -0.053 175.962 176.094 -0.132 0.000 1.061 196 V CA -0.401 61.789 62.300 -0.182 0.000 0.931 196 V CB 2.063 33.748 31.823 -0.230 0.000 1.010 196 V HN 0.894 nan 8.190 nan 0.000 0.433 197 T N -0.063 114.418 114.554 -0.120 0.000 2.921 197 T HA 0.617 4.967 4.350 0.000 0.000 0.297 197 T C -1.117 173.555 174.700 -0.047 0.000 1.013 197 T CA -0.572 61.483 62.100 -0.074 0.000 0.990 197 T CB 1.603 70.430 68.868 -0.068 0.000 1.023 197 T HN 0.880 nan 8.240 nan 0.000 0.447 198 H N 2.292 121.277 119.070 -0.142 0.000 2.961 198 H HA 0.300 4.856 4.556 0.000 0.000 0.371 198 H C 0.541 175.827 175.328 -0.070 0.000 1.190 198 H CA -0.506 55.459 56.048 -0.138 0.000 1.138 198 H CB 2.700 32.345 29.762 -0.195 0.000 1.816 198 H HN 0.718 nan 8.280 nan 0.000 0.551 199 Q N 2.560 121.998 119.800 -0.604 0.000 2.376 199 Q HA -0.021 4.319 4.340 0.000 0.000 0.211 199 Q C 0.737 176.663 176.000 -0.123 0.000 0.986 199 Q CA 1.867 57.466 55.803 -0.339 0.000 0.886 199 Q CB -0.301 28.212 28.738 -0.375 0.000 0.927 199 Q HN 0.698 nan 8.270 nan 0.000 0.457 200 G N -0.120 108.729 108.800 0.082 0.000 4.291 200 G HA2 0.485 4.445 3.960 0.000 0.000 0.304 200 G HA3 0.485 4.445 3.960 0.000 0.000 0.304 200 G C -0.877 174.118 174.900 0.158 0.000 1.264 200 G CA -0.402 44.826 45.100 0.214 0.000 1.039 200 G HN 0.192 nan 8.290 nan 0.000 0.578 201 L N -0.217 121.056 121.223 0.083 0.000 2.466 201 L HA 0.291 4.631 4.340 0.000 0.000 0.258 201 L C 1.029 177.907 176.870 0.013 0.000 0.973 201 L CA -0.876 53.987 54.840 0.040 0.000 0.826 201 L CB 2.320 44.395 42.059 0.027 0.000 1.372 201 L HN 0.130 nan 8.230 nan 0.000 0.409 202 S N -0.896 114.807 115.700 0.005 0.000 2.478 202 S HA 0.088 4.558 4.470 0.000 0.000 0.222 202 S C 0.566 175.160 174.600 -0.009 0.000 1.008 202 S CA 0.062 58.261 58.200 -0.002 0.000 0.928 202 S CB 0.335 63.535 63.200 0.000 0.000 0.781 202 S HN 0.558 nan 8.310 nan 0.000 0.518 203 S N 0.908 116.601 115.700 -0.012 0.000 2.550 203 S HA 0.596 5.066 4.470 0.000 0.000 0.270 203 S C -3.090 171.495 174.600 -0.026 0.000 1.145 203 S CA -1.273 56.916 58.200 -0.018 0.000 0.852 203 S CB 0.856 64.047 63.200 -0.016 0.000 1.119 203 S HN -0.053 nan 8.310 nan 0.000 0.465 204 P HA 0.083 nan 4.420 nan 0.000 0.275 204 P C -1.251 176.019 177.300 -0.049 0.000 1.239 204 P CA -0.195 62.877 63.100 -0.047 0.000 0.820 204 P CB 0.298 31.971 31.700 -0.045 0.000 0.909 205 V N 0.656 120.529 119.914 -0.068 0.000 2.516 205 V HA 0.142 4.262 4.120 0.000 0.000 0.271 205 V C -0.425 175.621 176.094 -0.080 0.000 0.992 205 V CA -0.396 61.862 62.300 -0.069 0.000 0.857 205 V CB 1.377 33.148 31.823 -0.086 0.000 1.047 205 V HN 0.490 nan 8.190 nan 0.000 0.455 206 T N 3.523 118.044 114.554 -0.054 0.000 2.780 206 T HA 0.304 4.654 4.350 0.000 0.000 0.294 206 T C 0.235 174.923 174.700 -0.021 0.000 0.949 206 T CA -0.400 61.672 62.100 -0.046 0.000 1.074 206 T CB 1.286 70.141 68.868 -0.022 0.000 0.910 206 T HN 0.429 nan 8.240 nan 0.000 0.501 207 K N 2.690 123.077 120.400 -0.022 0.000 2.805 207 K HA 0.336 4.656 4.320 0.000 0.000 0.227 207 K C 0.585 177.257 176.600 0.119 0.000 1.207 207 K CA -0.206 56.099 56.287 0.031 0.000 1.153 207 K CB -0.161 32.341 32.500 0.004 0.000 1.688 207 K HN 0.548 nan 8.250 nan 0.000 0.467 208 S N 1.328 117.100 115.700 0.121 0.000 2.592 208 S HA 0.399 4.869 4.470 0.000 0.000 0.256 208 S C -0.489 174.296 174.600 0.308 0.000 1.369 208 S CA 0.016 58.322 58.200 0.175 0.000 0.984 208 S CB 0.135 63.394 63.200 0.098 0.000 0.919 208 S HN 0.450 nan 8.310 nan 0.000 0.576 209 F N 0.836 120.873 119.950 0.144 0.000 2.654 209 F HA 0.375 4.902 4.527 0.000 0.000 0.315 209 F C -1.506 174.400 175.800 0.176 0.000 1.042 209 F CA -0.958 57.129 58.000 0.145 0.000 1.048 209 F CB 0.431 39.525 39.000 0.155 0.000 1.287 209 F HN 0.480 nan 8.300 nan 0.000 0.501 210 N N 4.842 123.655 118.700 0.187 0.000 2.426 210 N HA 0.287 5.027 4.740 0.000 0.000 0.275 210 N C -1.015 174.557 175.510 0.103 0.000 1.019 210 N CA -0.725 52.320 53.050 -0.008 0.000 0.941 210 N CB 2.069 40.595 38.487 0.066 0.000 1.123 210 N HN 0.654 nan 8.380 nan 0.000 0.486 211 R N 0.932 121.398 120.500 -0.057 0.000 2.441 211 R HA 0.232 4.572 4.340 0.000 0.000 0.284 211 R C 0.684 177.057 176.300 0.122 0.000 1.070 211 R CA 0.433 56.613 56.100 0.133 0.000 1.047 211 R CB 0.389 30.698 30.300 0.016 0.000 1.016 211 R HN 0.807 nan 8.270 nan 0.000 0.477 212 G N 2.012 110.912 108.800 0.167 0.000 2.160 212 G HA2 -0.266 3.694 3.960 0.000 0.000 0.244 212 G HA3 -0.266 3.694 3.960 0.000 0.000 0.244 212 G C -0.189 174.776 174.900 0.109 0.000 1.022 212 G CA 0.567 45.734 45.100 0.112 0.000 0.741 212 G HN 0.691 nan 8.290 nan 0.000 0.508 213 E N 0.000 120.292 120.200 0.154 0.000 2.725 213 E HA 0.000 4.350 4.350 0.000 0.000 0.291 213 E CA 0.000 56.481 56.400 0.134 0.000 0.976 213 E CB 0.000 29.798 29.700 0.163 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440