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 3bkc_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVLMTQTPLS LPVNLGEQAS IScRSSSNGH TYLEWYLQRP GQSPKLLIYQ DATA SEQUENCE VSTRFSGVPD RFSGSGSGTD FTLRISRVEA EDLGVYYcFQ ASLVPLTFGA DATA SEQUENCE GTKLEKRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR NE 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.296 176.300 -0.007 0.000 2.045 1 D CA 0.000 53.995 54.000 -0.009 0.000 0.868 1 D CB 0.000 40.794 40.800 -0.010 0.000 0.688 2 V N 0.498 120.400 119.914 -0.021 0.000 2.455 2 V HA 0.331 4.449 4.120 -0.003 0.000 0.273 2 V C 0.042 176.132 176.094 -0.006 0.000 1.045 2 V CA -0.566 61.722 62.300 -0.019 0.000 0.976 2 V CB 0.595 32.391 31.823 -0.045 0.000 0.993 2 V HN 0.553 nan 8.190 nan 0.000 0.475 3 L N 7.138 128.368 121.223 0.012 0.000 2.290 3 L HA 0.482 4.820 4.340 -0.003 0.000 0.284 3 L C -0.043 176.848 176.870 0.034 0.000 1.078 3 L CA 0.264 55.121 54.840 0.029 0.000 0.815 3 L CB 1.021 43.100 42.059 0.034 0.000 1.162 3 L HN 0.508 nan 8.230 nan 0.000 0.435 4 M N 4.598 124.225 119.600 0.045 0.000 2.066 4 M HA 0.312 4.790 4.480 -0.003 0.000 0.340 4 M C -0.367 175.981 176.300 0.081 0.000 1.053 4 M CA -0.174 55.157 55.300 0.053 0.000 0.983 4 M CB 0.746 33.367 32.600 0.035 0.000 1.520 4 M HN 0.496 nan 8.290 nan 0.000 0.428 5 T N 3.948 118.553 114.554 0.086 0.000 2.753 5 T HA 0.376 4.724 4.350 -0.003 0.000 0.297 5 T C 0.232 175.000 174.700 0.114 0.000 0.981 5 T CA -0.426 61.729 62.100 0.091 0.000 0.956 5 T CB 0.725 69.637 68.868 0.075 0.000 0.936 5 T HN 0.483 nan 8.240 nan 0.000 0.463 6 Q N 2.184 122.059 119.800 0.125 0.000 2.256 6 Q HA 0.463 4.801 4.340 -0.003 0.000 0.254 6 Q C -0.350 175.726 176.000 0.126 0.000 0.916 6 Q CA -0.396 55.502 55.803 0.159 0.000 0.932 6 Q CB 1.138 29.985 28.738 0.182 0.000 1.207 6 Q HN 0.505 nan 8.270 nan 0.000 0.426 7 T N 3.968 118.602 114.554 0.133 0.000 2.848 7 T HA 0.465 4.813 4.350 -0.003 0.000 0.285 7 T C -2.435 172.314 174.700 0.083 0.000 0.995 7 T CA -1.369 60.785 62.100 0.090 0.000 0.970 7 T CB 1.589 70.500 68.868 0.072 0.000 0.976 7 T HN 0.415 nan 8.240 nan 0.000 0.441 8 P HA 0.408 nan 4.420 nan 0.000 0.279 8 P C 0.419 177.748 177.300 0.049 0.000 1.276 8 P CA -0.701 62.425 63.100 0.044 0.000 0.801 8 P CB 1.342 33.059 31.700 0.028 0.000 1.127 9 L N -1.083 120.159 121.223 0.031 0.000 2.341 9 L HA 0.086 4.424 4.340 -0.003 0.000 0.214 9 L C 1.400 178.277 176.870 0.011 0.000 1.115 9 L CA 1.030 55.882 54.840 0.021 0.000 0.820 9 L CB -0.154 41.908 42.059 0.005 0.000 0.944 9 L HN 0.376 nan 8.230 nan 0.000 0.452 10 S N 0.211 115.916 115.700 0.010 0.000 2.561 10 S HA 0.543 5.011 4.470 -0.003 0.000 0.303 10 S C -1.151 173.469 174.600 0.033 0.000 1.110 10 S CA -0.523 57.686 58.200 0.015 0.000 1.034 10 S CB 1.565 64.756 63.200 -0.016 0.000 1.010 10 S HN 0.021 nan 8.310 nan 0.000 0.482 11 L N 7.055 128.310 121.223 0.053 0.000 2.442 11 L HA 0.619 4.957 4.340 -0.003 0.000 0.261 11 L C -2.771 174.144 176.870 0.075 0.000 1.000 11 L CA -1.884 52.985 54.840 0.049 0.000 0.882 11 L CB 1.454 43.526 42.059 0.022 0.000 1.207 11 L HN 0.384 nan 8.230 nan 0.000 0.443 12 P HA 0.353 nan 4.420 nan 0.000 0.276 12 P C -1.052 176.297 177.300 0.081 0.000 1.243 12 P CA -0.073 63.109 63.100 0.136 0.000 0.768 12 P CB 1.188 33.013 31.700 0.208 0.000 0.856 13 V N 0.743 120.695 119.914 0.063 0.000 3.040 13 V HA 0.601 4.719 4.120 -0.003 0.000 0.312 13 V C -0.501 175.602 176.094 0.014 0.000 1.115 13 V CA -1.073 61.242 62.300 0.025 0.000 0.998 13 V CB 2.361 34.184 31.823 -0.000 0.000 1.042 13 V HN 0.245 nan 8.190 nan 0.000 0.433 14 N N 1.806 120.505 118.700 -0.002 0.000 2.518 14 N HA 0.475 5.213 4.740 -0.003 0.000 0.283 14 N C -0.576 174.924 175.510 -0.018 0.000 1.119 14 N CA -0.416 52.626 53.050 -0.013 0.000 0.983 14 N CB 1.455 39.932 38.487 -0.017 0.000 1.139 14 N HN 0.576 nan 8.380 nan 0.000 0.465 15 L N 1.093 122.305 121.223 -0.018 0.000 2.490 15 L HA 0.130 4.468 4.340 -0.003 0.000 0.274 15 L C 1.699 178.554 176.870 -0.025 0.000 1.201 15 L CA 1.037 55.865 54.840 -0.019 0.000 0.869 15 L CB -0.583 41.467 42.059 -0.015 0.000 1.123 15 L HN 0.926 nan 8.230 nan 0.000 0.484 16 G N 1.956 110.736 108.800 -0.032 0.000 2.175 16 G HA2 -0.205 3.753 3.960 -0.003 0.000 0.244 16 G HA3 -0.205 3.753 3.960 -0.003 0.000 0.244 16 G C 0.369 175.242 174.900 -0.046 0.000 0.982 16 G CA 0.064 45.141 45.100 -0.038 0.000 0.641 16 G HN 0.547 nan 8.290 nan 0.000 0.527 17 E N 0.202 120.373 120.200 -0.049 0.000 2.243 17 E HA 0.490 4.838 4.350 -0.003 0.000 0.260 17 E C 0.396 176.951 176.600 -0.076 0.000 0.985 17 E CA -0.745 55.624 56.400 -0.053 0.000 0.858 17 E CB 0.677 30.354 29.700 -0.039 0.000 1.210 17 E HN 0.590 nan 8.360 nan 0.000 0.411 18 Q N 0.056 119.808 119.800 -0.079 0.000 2.299 18 Q HA 0.618 4.956 4.340 -0.003 0.000 0.246 18 Q C -0.954 174.981 176.000 -0.109 0.000 0.935 18 Q CA -0.751 54.987 55.803 -0.107 0.000 0.887 18 Q CB 1.167 29.845 28.738 -0.101 0.000 1.223 18 Q HN 0.383 nan 8.270 nan 0.000 0.439 19 A N 1.537 124.267 122.820 -0.151 0.000 2.365 19 A HA 0.704 5.022 4.320 -0.003 0.000 0.318 19 A C -0.770 176.705 177.584 -0.182 0.000 1.091 19 A CA -0.562 51.382 52.037 -0.155 0.000 0.763 19 A CB 1.830 20.717 19.000 -0.187 0.000 1.248 19 A HN 0.820 nan 8.150 nan 0.000 0.442 20 S N 1.409 117.020 115.700 -0.148 0.000 2.547 20 S HA 0.810 5.278 4.470 -0.003 0.000 0.281 20 S C -0.972 173.554 174.600 -0.124 0.000 1.118 20 S CA -0.497 57.612 58.200 -0.152 0.000 0.947 20 S CB 0.860 63.998 63.200 -0.103 0.000 1.053 20 S HN 0.616 nan 8.310 nan 0.000 0.482 21 I N 2.425 122.902 120.570 -0.154 0.000 2.545 21 I HA 0.509 4.677 4.170 -0.003 0.000 0.292 21 I C -0.134 176.039 176.117 0.093 0.000 1.040 21 I CA -0.631 60.641 61.300 -0.047 0.000 1.068 21 I CB 2.389 40.333 38.000 -0.094 0.000 1.251 21 I HN 0.777 nan 8.210 nan 0.000 0.424 22 S N 5.123 120.937 115.700 0.190 0.000 2.509 22 S HA 0.598 5.066 4.470 -0.003 0.000 0.297 22 S C -0.987 173.826 174.600 0.354 0.000 1.118 22 S CA -0.422 57.930 58.200 0.253 0.000 1.074 22 S CB 1.506 64.791 63.200 0.141 0.000 1.038 22 S HN 0.774 nan 8.310 nan 0.000 0.498 23 c N 4.821 123.663 118.600 0.404 0.000 2.431 23 c HA 0.797 5.365 4.570 -0.003 0.000 0.321 23 c C -0.744 173.522 174.090 0.294 0.000 1.202 23 c CA -0.529 55.983 56.329 0.306 0.000 1.398 23 c CB 0.623 43.239 42.510 0.178 0.000 2.047 23 c HN 1.074 nan 8.230 nan 0.000 0.465 24 R N 2.955 123.574 120.500 0.197 0.000 2.534 24 R HA 0.650 4.988 4.340 -0.003 0.000 0.301 24 R C -0.120 176.269 176.300 0.148 0.000 0.961 24 R CA 0.063 56.258 56.100 0.159 0.000 0.871 24 R CB 1.844 32.199 30.300 0.092 0.000 1.170 24 R HN 0.912 nan 8.270 nan 0.000 0.446 25 S N 1.065 116.871 115.700 0.176 0.000 2.585 25 S HA 0.168 4.636 4.470 -0.003 0.000 0.277 25 S C 0.988 175.633 174.600 0.074 0.000 1.241 25 S CA -0.163 58.110 58.200 0.122 0.000 1.041 25 S CB 1.733 65.031 63.200 0.163 0.000 0.987 25 S HN 0.690 nan 8.310 nan 0.000 0.512 26 S N 1.253 116.982 115.700 0.048 0.000 2.406 26 S HA -0.076 4.392 4.470 -0.003 0.000 0.228 26 S C 1.408 176.025 174.600 0.029 0.000 1.020 26 S CA 0.985 59.206 58.200 0.034 0.000 0.965 26 S CB -0.674 62.541 63.200 0.025 0.000 0.798 26 S HN 1.310 nan 8.310 nan 0.000 0.488 27 S N 1.036 116.791 115.700 0.092 0.000 2.546 27 S HA 0.089 4.557 4.470 -0.003 0.000 0.282 27 S C 1.047 175.698 174.600 0.085 0.000 1.074 27 S CA 0.197 58.438 58.200 0.069 0.000 1.254 27 S CB -0.873 62.355 63.200 0.047 0.000 1.103 27 S HN 0.572 nan 8.310 nan 0.000 0.589 28 N N 2.213 120.995 118.700 0.136 0.000 2.461 28 N HA 0.289 5.027 4.740 -0.003 0.000 0.188 28 N C 1.411 177.014 175.510 0.156 0.000 1.134 28 N CA 1.047 54.200 53.050 0.171 0.000 0.878 28 N CB -0.415 38.217 38.487 0.242 0.000 0.972 28 N HN 0.857 nan 8.380 nan 0.000 0.456 29 G N -0.928 107.927 108.800 0.092 0.000 2.205 29 G HA2 -0.288 3.670 3.960 -0.003 0.000 0.261 29 G HA3 -0.288 3.670 3.960 -0.003 0.000 0.261 29 G C -0.160 174.685 174.900 -0.092 0.000 0.980 29 G CA 0.340 45.434 45.100 -0.009 0.000 0.632 29 G HN 0.617 nan 8.290 nan 0.000 0.533 30 H N 0.523 119.561 119.070 -0.054 0.000 2.551 30 H HA 0.446 5.000 4.556 -0.003 0.000 0.358 30 H C -0.231 174.925 175.328 -0.287 0.000 1.151 30 H CA 0.894 56.800 56.048 -0.236 0.000 1.374 30 H CB 1.056 30.532 29.762 -0.478 0.000 1.473 30 H HN 0.115 nan 8.280 nan 0.000 0.574 31 T N 3.453 117.877 114.554 -0.217 0.000 2.821 31 T HA 0.150 4.498 4.350 -0.003 0.000 0.307 31 T C -0.321 174.205 174.700 -0.289 0.000 1.034 31 T CA -0.573 61.435 62.100 -0.154 0.000 0.953 31 T CB -0.368 68.485 68.868 -0.025 0.000 0.968 31 T HN 0.356 nan 8.240 nan 0.000 0.462 32 Y N 3.402 123.667 120.300 -0.059 0.000 2.636 32 Y HA 0.432 4.980 4.550 -0.003 0.000 0.334 32 Y C 0.063 175.826 175.900 -0.227 0.000 1.286 32 Y CA -0.923 57.118 58.100 -0.097 0.000 1.688 32 Y CB 0.005 38.397 38.460 -0.113 0.000 1.662 32 Y HN 0.439 nan 8.280 nan 0.000 0.465 33 L N 2.868 123.983 121.223 -0.180 0.000 2.298 33 L HA 0.530 4.868 4.340 -0.003 0.000 0.284 33 L C -0.814 175.940 176.870 -0.194 0.000 1.013 33 L CA -0.349 54.270 54.840 -0.369 0.000 0.824 33 L CB 1.044 42.643 42.059 -0.767 0.000 1.221 33 L HN 0.364 nan 8.230 nan 0.000 0.418 34 E N 3.278 123.383 120.200 -0.157 0.000 2.299 34 E HA 0.519 4.867 4.350 -0.003 0.000 0.265 34 E C -1.851 174.621 176.600 -0.213 0.000 0.911 34 E CA -0.318 56.046 56.400 -0.061 0.000 0.789 34 E CB 1.610 31.368 29.700 0.097 0.000 1.246 34 E HN 0.473 nan 8.360 nan 0.000 0.427 35 W N 1.209 122.428 121.300 -0.134 0.000 2.656 35 W HA 0.466 5.124 4.660 -0.004 0.000 0.327 35 W C -1.107 175.250 176.519 -0.270 0.000 1.041 35 W CA -0.401 56.941 57.345 -0.004 0.000 1.229 35 W CB 1.072 30.583 29.460 0.086 0.000 1.397 35 W HN 0.435 nan 8.180 nan 0.000 0.479 36 Y N 2.990 123.568 120.300 0.462 0.000 2.485 36 Y HA 0.610 5.159 4.550 -0.001 0.000 0.345 36 Y C -0.473 175.562 175.900 0.225 0.000 0.998 36 Y CA -1.390 56.871 58.100 0.270 0.000 1.059 36 Y CB 1.664 40.234 38.460 0.184 0.000 1.234 36 Y HN 0.168 nan 8.280 nan 0.000 0.461 37 L N 2.873 124.185 121.223 0.148 0.000 2.322 37 L HA 0.529 4.867 4.340 -0.003 0.000 0.281 37 L C -0.890 175.953 176.870 -0.045 0.000 1.014 37 L CA -0.613 54.122 54.840 -0.175 0.000 0.815 37 L CB 1.762 43.594 42.059 -0.378 0.000 1.247 37 L HN 0.737 nan 8.230 nan 0.000 0.421 38 Q N 4.890 124.662 119.800 -0.048 0.000 2.381 38 Q HA 0.440 4.778 4.340 -0.003 0.000 0.263 38 Q C -0.786 175.190 176.000 -0.040 0.000 1.030 38 Q CA -0.600 55.206 55.803 0.005 0.000 0.772 38 Q CB 0.918 29.722 28.738 0.111 0.000 1.232 38 Q HN 0.692 nan 8.270 nan 0.000 0.476 39 R N 3.213 123.692 120.500 -0.035 0.000 2.615 39 R HA 0.329 4.667 4.340 -0.003 0.000 0.270 39 R C -2.275 174.027 176.300 0.004 0.000 1.081 39 R CA -1.737 54.353 56.100 -0.016 0.000 1.154 39 R CB 0.103 30.401 30.300 -0.003 0.000 1.063 39 R HN 0.479 nan 8.270 nan 0.000 0.519 40 P HA -0.035 nan 4.420 nan 0.000 0.264 40 P C 0.315 177.624 177.300 0.015 0.000 1.193 40 P CA 0.817 63.930 63.100 0.022 0.000 0.763 40 P CB 0.409 32.126 31.700 0.029 0.000 0.810 41 G N 1.605 110.412 108.800 0.013 0.000 2.168 41 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.257 41 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.257 41 G C -0.049 174.851 174.900 -0.001 0.000 0.997 41 G CA -0.043 45.061 45.100 0.006 0.000 0.708 41 G HN 0.606 nan 8.290 nan 0.000 0.520 42 Q N -0.640 119.157 119.800 -0.004 0.000 2.458 42 Q HA 0.645 4.983 4.340 -0.003 0.000 0.282 42 Q C -0.222 175.764 176.000 -0.024 0.000 1.106 42 Q CA -0.697 55.100 55.803 -0.010 0.000 0.814 42 Q CB 1.826 30.562 28.738 -0.004 0.000 1.425 42 Q HN 0.221 nan 8.270 nan 0.000 0.437 43 S N 1.629 117.310 115.700 -0.031 0.000 2.632 43 S HA 0.381 4.849 4.470 -0.003 0.000 0.267 43 S C -2.288 172.284 174.600 -0.047 0.000 1.276 43 S CA -0.953 57.213 58.200 -0.057 0.000 0.998 43 S CB 0.153 63.318 63.200 -0.058 0.000 0.953 43 S HN 0.358 nan 8.310 nan 0.000 0.547 44 P HA 0.176 nan 4.420 nan 0.000 0.269 44 P C -0.797 176.528 177.300 0.041 0.000 1.209 44 P CA -0.250 62.829 63.100 -0.035 0.000 0.776 44 P CB 0.230 31.826 31.700 -0.174 0.000 0.876 45 K N 2.081 122.558 120.400 0.129 0.000 2.378 45 K HA 0.500 4.818 4.320 -0.003 0.000 0.252 45 K C -1.013 175.706 176.600 0.198 0.000 0.931 45 K CA -1.212 55.162 56.287 0.145 0.000 0.794 45 K CB 1.424 33.971 32.500 0.079 0.000 1.181 45 K HN 0.162 nan 8.250 nan 0.000 0.425 46 L N 3.953 125.243 121.223 0.112 0.000 2.455 46 L HA 0.088 4.426 4.340 -0.003 0.000 0.272 46 L C 0.210 177.050 176.870 -0.051 0.000 1.174 46 L CA 0.298 55.031 54.840 -0.180 0.000 0.869 46 L CB 0.192 41.984 42.059 -0.445 0.000 1.130 46 L HN 0.906 nan 8.230 nan 0.000 0.474 47 L N 5.021 126.193 121.223 -0.085 0.000 2.453 47 L HA 0.324 4.662 4.340 -0.003 0.000 0.190 47 L C -0.075 176.862 176.870 0.111 0.000 1.093 47 L CA -0.052 54.783 54.840 -0.008 0.000 0.834 47 L CB 0.061 42.075 42.059 -0.076 0.000 1.090 47 L HN 0.408 nan 8.230 nan 0.000 0.489 48 I N -0.188 120.453 120.570 0.118 0.000 2.582 48 I HA 0.316 4.484 4.170 -0.003 0.000 0.292 48 I C -1.082 175.143 176.117 0.181 0.000 1.066 48 I CA -0.648 60.748 61.300 0.161 0.000 1.053 48 I CB 1.820 39.973 38.000 0.256 0.000 1.241 48 I HN 0.062 nan 8.210 nan 0.000 0.421 49 Y N 2.165 122.512 120.300 0.078 0.000 2.634 49 Y HA 0.518 5.066 4.550 -0.003 0.000 0.340 49 Y C 0.215 176.146 175.900 0.052 0.000 1.058 49 Y CA -1.176 56.951 58.100 0.046 0.000 1.081 49 Y CB 1.014 39.498 38.460 0.040 0.000 1.295 49 Y HN 0.605 nan 8.280 nan 0.000 0.487 50 Q N 1.592 121.494 119.800 0.169 0.000 2.439 50 Q HA -0.252 4.086 4.340 -0.003 0.000 0.325 50 Q C 0.474 176.464 176.000 -0.017 0.000 1.372 50 Q CA 1.077 56.894 55.803 0.023 0.000 0.909 50 Q CB -1.059 27.720 28.738 0.068 0.000 1.167 50 Q HN 1.027 nan 8.270 nan 0.000 0.418 51 V N -3.197 116.718 119.914 0.001 0.000 0.449 51 V HA -0.471 3.647 4.120 -0.003 0.000 0.092 51 V C 0.961 177.135 176.094 0.134 0.000 2.531 51 V CA 2.790 65.141 62.300 0.086 0.000 3.708 51 V CB -1.708 30.205 31.823 0.150 0.000 0.981 51 V HN 0.884 nan 8.190 nan 0.000 1.031 52 S N -2.423 113.296 115.700 0.031 0.000 2.893 52 S HA 0.306 4.774 4.470 -0.003 0.000 0.258 52 S C 0.082 174.632 174.600 -0.084 0.000 1.034 52 S CA 0.483 58.691 58.200 0.012 0.000 1.167 52 S CB 1.059 64.278 63.200 0.031 0.000 1.137 52 S HN 0.661 nan 8.310 nan 0.000 0.650 53 T N 3.115 117.521 114.554 -0.246 0.000 2.767 53 T HA 0.443 4.791 4.350 -0.003 0.000 0.288 53 T C -0.262 174.216 174.700 -0.370 0.000 0.963 53 T CA -0.440 61.413 62.100 -0.411 0.000 1.019 53 T CB 1.307 69.686 68.868 -0.815 0.000 0.923 53 T HN 0.403 nan 8.240 nan 0.000 0.468 54 R N 2.596 123.019 120.500 -0.128 0.000 2.390 54 R HA 0.367 4.704 4.340 -0.003 0.000 0.291 54 R C -0.525 175.871 176.300 0.159 0.000 1.070 54 R CA -0.561 55.557 56.100 0.031 0.000 1.014 54 R CB 0.309 30.643 30.300 0.057 0.000 1.007 54 R HN 0.521 nan 8.270 nan 0.000 0.466 55 F N 3.433 123.465 119.950 0.136 0.000 2.389 55 F HA 0.186 4.711 4.527 -0.003 0.000 0.337 55 F C 0.159 176.038 175.800 0.131 0.000 1.112 55 F CA -0.284 57.867 58.000 0.252 0.000 1.192 55 F CB 1.072 40.202 39.000 0.216 0.000 1.185 55 F HN 0.640 nan 8.300 nan 0.000 0.552 56 S N 3.995 119.273 115.700 -0.704 0.000 2.546 56 S HA 0.390 4.858 4.470 -0.003 0.000 0.290 56 S C 1.002 175.287 174.600 -0.525 0.000 1.290 56 S CA 0.246 58.122 58.200 -0.540 0.000 1.069 56 S CB 0.092 62.976 63.200 -0.527 0.000 0.846 56 S HN 2.011 nan 8.310 nan 0.000 0.495 57 G N 2.107 110.775 108.800 -0.221 0.000 2.217 57 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.246 57 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.246 57 G C 0.112 174.990 174.900 -0.036 0.000 0.990 57 G CA -0.026 45.003 45.100 -0.119 0.000 0.627 57 G HN 1.269 nan 8.290 nan 0.000 0.522 58 V N 2.892 122.796 119.914 -0.017 0.000 2.614 58 V HA 0.408 4.526 4.120 -0.003 0.000 0.291 58 V C -1.213 174.944 176.094 0.105 0.000 1.049 58 V CA -1.112 61.209 62.300 0.035 0.000 1.038 58 V CB 1.138 32.981 31.823 0.033 0.000 0.980 58 V HN 0.170 nan 8.190 nan 0.000 0.481 59 P HA 0.014 nan 4.420 nan 0.000 0.265 59 P C 0.541 177.987 177.300 0.243 0.000 1.187 59 P CA -0.049 63.191 63.100 0.232 0.000 0.766 59 P CB 0.394 32.282 31.700 0.313 0.000 0.820 60 D N 3.353 123.828 120.400 0.125 0.000 2.351 60 D HA -0.191 4.447 4.640 -0.003 0.000 0.216 60 D C 1.170 177.501 176.300 0.051 0.000 0.968 60 D CA 1.116 55.165 54.000 0.082 0.000 0.899 60 D CB -0.257 40.566 40.800 0.039 0.000 0.907 60 D HN 0.305 nan 8.370 nan 0.000 0.514 61 R N -1.004 119.506 120.500 0.018 0.000 2.193 61 R HA 0.026 4.364 4.340 -0.003 0.000 0.229 61 R C 0.252 176.403 176.300 -0.248 0.000 1.110 61 R CA 0.493 56.500 56.100 -0.155 0.000 0.988 61 R CB -0.219 29.909 30.300 -0.288 0.000 0.871 61 R HN 0.177 nan 8.270 nan 0.000 0.458 62 F N 0.159 120.095 119.950 -0.023 0.000 2.404 62 F HA 0.252 4.777 4.527 -0.003 0.000 0.339 62 F C 0.508 176.275 175.800 -0.055 0.000 1.105 62 F CA -0.446 57.526 58.000 -0.046 0.000 1.087 62 F CB 1.606 40.605 39.000 -0.001 0.000 1.143 62 F HN -0.131 nan 8.300 nan 0.000 0.491 63 S N 1.142 116.883 115.700 0.068 0.000 2.556 63 S HA 0.904 5.372 4.470 -0.003 0.000 0.271 63 S C -0.803 173.773 174.600 -0.039 0.000 1.135 63 S CA -0.869 57.340 58.200 0.016 0.000 0.858 63 S CB 1.695 64.887 63.200 -0.013 0.000 1.114 63 S HN 0.954 nan 8.310 nan 0.000 0.468 64 G N 0.366 109.168 108.800 0.003 0.000 2.524 64 G HA2 0.753 4.711 3.960 -0.003 0.000 0.310 64 G HA3 0.753 4.711 3.960 -0.003 0.000 0.310 64 G C -0.717 174.242 174.900 0.098 0.000 1.279 64 G CA -0.449 44.678 45.100 0.044 0.000 0.974 64 G HN 1.560 nan 8.290 nan 0.000 0.484 65 S N -0.619 115.174 115.700 0.155 0.000 2.671 65 S HA 0.983 5.451 4.470 -0.003 0.000 0.277 65 S C -0.063 174.684 174.600 0.244 0.000 1.165 65 S CA -0.097 58.193 58.200 0.150 0.000 0.822 65 S CB 1.857 65.097 63.200 0.068 0.000 1.150 65 S HN 2.551 nan 8.310 nan 0.000 0.479 66 G N -0.055 108.838 108.800 0.154 0.000 2.361 66 G HA2 0.474 4.432 3.960 -0.003 0.000 0.331 66 G HA3 0.474 4.432 3.960 -0.003 0.000 0.331 66 G C -0.896 173.991 174.900 -0.020 0.000 1.324 66 G CA -0.125 44.985 45.100 0.016 0.000 0.984 66 G HN 2.188 nan 8.290 nan 0.000 0.586 67 S N -1.157 114.361 115.700 -0.304 0.000 2.533 67 S HA 0.914 5.382 4.470 -0.003 0.000 0.271 67 S C 0.868 175.270 174.600 -0.330 0.000 1.143 67 S CA 0.736 58.845 58.200 -0.152 0.000 0.891 67 S CB 1.514 64.678 63.200 -0.061 0.000 1.105 67 S HN 3.005 nan 8.310 nan 0.000 0.468 68 G N 2.209 110.993 108.800 -0.026 0.000 4.886 68 G HA2 -0.350 3.608 3.960 -0.003 0.000 0.305 68 G HA3 -0.350 3.608 3.960 -0.003 0.000 0.305 68 G C 0.875 175.817 174.900 0.070 0.000 1.483 68 G CA 1.238 46.348 45.100 0.017 0.000 1.029 68 G HN 2.243 nan 8.290 nan 0.000 0.746 69 T N -1.966 112.505 114.554 -0.138 0.000 3.043 69 T HA 0.502 4.850 4.350 -0.003 0.000 0.272 69 T C -0.032 174.501 174.700 -0.278 0.000 0.990 69 T CA 1.159 63.237 62.100 -0.036 0.000 0.897 69 T CB 0.860 69.733 68.868 0.007 0.000 1.111 69 T HN 0.588 nan 8.240 nan 0.000 0.529 70 D N 0.324 120.251 120.400 -0.788 0.000 2.593 70 D HA 0.597 5.235 4.640 -0.003 0.000 0.251 70 D C -1.407 174.352 176.300 -0.901 0.000 1.140 70 D CA -0.547 53.115 54.000 -0.563 0.000 0.855 70 D CB 0.971 41.600 40.800 -0.285 0.000 1.267 70 D HN 0.180 nan 8.370 nan 0.000 0.532 71 F N 1.052 121.077 119.950 0.125 0.000 2.599 71 F HA 0.632 5.157 4.527 -0.003 0.000 0.311 71 F C 0.048 176.026 175.800 0.297 0.000 1.076 71 F CA -0.735 57.389 58.000 0.208 0.000 0.937 71 F CB 2.646 41.787 39.000 0.235 0.000 1.282 71 F HN 0.009 nan 8.300 nan 0.000 0.460 72 T N 2.597 117.419 114.554 0.447 0.000 2.952 72 T HA 0.536 4.884 4.350 -0.003 0.000 0.305 72 T C -1.741 172.956 174.700 -0.004 0.000 1.064 72 T CA -0.486 61.748 62.100 0.223 0.000 1.008 72 T CB 1.980 70.893 68.868 0.075 0.000 1.078 72 T HN 0.494 nan 8.240 nan 0.000 0.459 73 L N 3.247 124.197 121.223 -0.455 0.000 2.307 73 L HA 0.696 5.034 4.340 -0.003 0.000 0.284 73 L C -0.478 176.131 176.870 -0.434 0.000 1.023 73 L CA -0.250 54.118 54.840 -0.787 0.000 0.810 73 L CB 0.809 41.859 42.059 -1.682 0.000 1.231 73 L HN 0.546 nan 8.230 nan 0.000 0.423 74 R N 5.572 125.894 120.500 -0.296 0.000 2.637 74 R HA 0.677 5.015 4.340 -0.003 0.000 0.291 74 R C -1.240 174.897 176.300 -0.272 0.000 0.963 74 R CA -0.724 55.233 56.100 -0.239 0.000 0.901 74 R CB 1.947 32.152 30.300 -0.159 0.000 1.160 74 R HN 0.602 nan 8.270 nan 0.000 0.457 75 I N 1.647 122.017 120.570 -0.332 0.000 2.410 75 I HA 0.099 4.267 4.170 -0.003 0.000 0.286 75 I C 1.238 177.162 176.117 -0.322 0.000 1.009 75 I CA -0.326 60.685 61.300 -0.482 0.000 1.111 75 I CB 2.076 39.728 38.000 -0.581 0.000 1.262 75 I HN 0.755 nan 8.210 nan 0.000 0.443 76 S N 5.234 120.763 115.700 -0.285 0.000 2.428 76 S HA -0.028 4.440 4.470 -0.003 0.000 0.230 76 S C 0.919 175.425 174.600 -0.157 0.000 1.014 76 S CA 0.381 58.473 58.200 -0.180 0.000 0.957 76 S CB 0.053 63.170 63.200 -0.138 0.000 0.784 76 S HN 0.767 nan 8.310 nan 0.000 0.499 77 R N 0.384 120.772 120.500 -0.187 0.000 2.659 77 R HA 0.432 4.770 4.340 -0.003 0.000 0.290 77 R C -2.094 174.119 176.300 -0.145 0.000 1.253 77 R CA -0.427 55.593 56.100 -0.133 0.000 1.010 77 R CB 1.361 31.603 30.300 -0.097 0.000 1.236 77 R HN 0.108 nan 8.270 nan 0.000 0.413 78 V N 3.917 123.761 119.914 -0.117 0.000 2.530 78 V HA 0.230 4.348 4.120 -0.003 0.000 0.282 78 V C 0.281 176.351 176.094 -0.040 0.000 1.048 78 V CA 0.090 62.335 62.300 -0.091 0.000 0.997 78 V CB 1.367 33.153 31.823 -0.061 0.000 0.987 78 V HN 0.776 nan 8.190 nan 0.000 0.477 79 E N 2.263 122.458 120.200 -0.008 0.000 2.249 79 E HA 0.620 4.968 4.350 -0.003 0.000 0.263 79 E C 0.973 177.602 176.600 0.048 0.000 0.950 79 E CA -0.233 56.179 56.400 0.020 0.000 0.827 79 E CB 1.731 31.447 29.700 0.026 0.000 1.220 79 E HN 0.653 nan 8.360 nan 0.000 0.411 80 A N 1.700 124.543 122.820 0.039 0.000 1.948 80 A HA -0.270 4.048 4.320 -0.003 0.000 0.220 80 A C 1.757 179.380 177.584 0.065 0.000 1.177 80 A CA 2.232 54.294 52.037 0.042 0.000 0.636 80 A CB -0.740 18.275 19.000 0.026 0.000 0.815 80 A HN 0.773 nan 8.150 nan 0.000 0.449 81 E N -0.735 119.511 120.200 0.076 0.000 2.511 81 E HA -0.110 4.238 4.350 -0.003 0.000 0.196 81 E C 0.168 176.852 176.600 0.140 0.000 1.066 81 E CA 0.831 57.285 56.400 0.090 0.000 0.871 81 E CB -0.175 29.573 29.700 0.081 0.000 0.863 81 E HN 0.482 nan 8.360 nan 0.000 0.520 82 D N 0.970 121.481 120.400 0.185 0.000 2.348 82 D HA 0.082 4.720 4.640 -0.003 0.000 0.211 82 D C 0.541 177.024 176.300 0.306 0.000 0.998 82 D CA 0.229 54.417 54.000 0.315 0.000 0.873 82 D CB 0.162 41.153 40.800 0.318 0.000 0.925 82 D HN 0.253 nan 8.370 nan 0.000 0.524 83 L N 0.450 121.788 121.223 0.191 0.000 2.416 83 L HA 0.441 4.779 4.340 -0.003 0.000 0.272 83 L C 1.233 178.176 176.870 0.121 0.000 1.161 83 L CA 0.152 55.097 54.840 0.175 0.000 0.845 83 L CB 0.838 42.966 42.059 0.114 0.000 1.119 83 L HN 0.059 nan 8.230 nan 0.000 0.464 84 G N 1.917 110.791 108.800 0.124 0.000 2.350 84 G HA2 0.230 4.188 3.960 -0.003 0.000 0.276 84 G HA3 0.230 4.188 3.960 -0.003 0.000 0.276 84 G C -1.818 173.088 174.900 0.010 0.000 1.313 84 G CA -0.800 44.311 45.100 0.018 0.000 0.903 84 G HN 0.316 nan 8.290 nan 0.000 0.490 85 V N 0.806 120.658 119.914 -0.103 0.000 2.398 85 V HA 0.581 4.699 4.120 -0.003 0.000 0.286 85 V C -0.944 174.991 176.094 -0.265 0.000 1.026 85 V CA -0.553 61.666 62.300 -0.135 0.000 0.868 85 V CB 0.952 32.660 31.823 -0.193 0.000 0.982 85 V HN 0.565 nan 8.190 nan 0.000 0.443 86 Y N 3.996 124.254 120.300 -0.071 0.000 2.330 86 Y HA 0.605 5.155 4.550 -0.001 0.000 0.336 86 Y C -0.444 175.479 175.900 0.039 0.000 1.036 86 Y CA -0.383 57.788 58.100 0.119 0.000 1.125 86 Y CB 1.359 39.949 38.460 0.218 0.000 1.194 86 Y HN 0.534 nan 8.280 nan 0.000 0.469 87 Y N 1.988 122.585 120.300 0.495 0.000 2.376 87 Y HA 0.456 5.003 4.550 -0.004 0.000 0.340 87 Y C 0.153 176.271 175.900 0.362 0.000 0.965 87 Y CA -1.359 56.981 58.100 0.401 0.000 1.078 87 Y CB 1.213 39.870 38.460 0.328 0.000 1.193 87 Y HN 0.761 nan 8.280 nan 0.000 0.452 88 c N 1.723 120.409 118.600 0.144 0.000 2.422 88 c HA 0.821 5.389 4.570 -0.003 0.000 0.364 88 c C -0.671 173.463 174.090 0.073 0.000 1.251 88 c CA -0.997 55.079 56.329 -0.420 0.000 2.441 88 c CB 0.553 42.431 42.510 -1.053 0.000 2.393 88 c HN 0.797 nan 8.230 nan 0.000 0.606 89 F N 2.104 121.887 119.950 -0.279 0.000 2.622 89 F HA 0.528 5.054 4.527 -0.001 0.000 0.318 89 F C -1.114 174.492 175.800 -0.322 0.000 1.135 89 F CA -0.421 57.383 58.000 -0.326 0.000 1.015 89 F CB 1.405 40.206 39.000 -0.332 0.000 1.275 89 F HN 0.892 nan 8.300 nan 0.000 0.457 90 Q N 4.761 124.012 119.800 -0.915 0.000 2.312 90 Q HA 0.793 5.131 4.340 -0.003 0.000 0.263 90 Q C -1.227 174.078 176.000 -1.159 0.000 0.995 90 Q CA -0.322 55.006 55.803 -0.792 0.000 0.853 90 Q CB 2.016 30.492 28.738 -0.436 0.000 1.300 90 Q HN 0.804 nan 8.270 nan 0.000 0.448 91 A N 2.245 124.619 122.820 -0.743 0.000 2.610 91 A HA 0.325 4.643 4.320 -0.003 0.000 0.291 91 A C 0.643 178.038 177.584 -0.315 0.000 1.116 91 A CA -0.244 51.449 52.037 -0.574 0.000 0.963 91 A CB 0.075 18.826 19.000 -0.415 0.000 1.220 91 A HN 0.683 nan 8.150 nan 0.000 0.530 92 S N -0.222 115.368 115.700 -0.183 0.000 2.439 92 S HA 0.292 4.760 4.470 -0.003 0.000 0.224 92 S C 0.426 174.976 174.600 -0.083 0.000 1.029 92 S CA 0.608 58.786 58.200 -0.037 0.000 0.946 92 S CB -0.085 63.154 63.200 0.065 0.000 0.797 92 S HN 0.511 nan 8.310 nan 0.000 0.504 93 L N 1.181 122.331 121.223 -0.123 0.000 2.401 93 L HA 0.528 4.866 4.340 -0.003 0.000 0.266 93 L C -0.996 175.808 176.870 -0.111 0.000 0.991 93 L CA -0.748 54.037 54.840 -0.092 0.000 0.818 93 L CB 2.163 44.182 42.059 -0.067 0.000 1.321 93 L HN -0.147 nan 8.230 nan 0.000 0.413 94 V N 3.117 122.982 119.914 -0.081 0.000 2.465 94 V HA 0.331 4.449 4.120 -0.003 0.000 0.279 94 V C -1.722 174.343 176.094 -0.048 0.000 1.045 94 V CA -1.218 61.041 62.300 -0.068 0.000 0.938 94 V CB 1.095 32.884 31.823 -0.056 0.000 0.986 94 V HN 0.636 nan 8.190 nan 0.000 0.467 95 P HA 0.316 nan 4.420 nan 0.000 0.276 95 P C -0.575 176.683 177.300 -0.070 0.000 1.230 95 P CA -0.433 62.645 63.100 -0.036 0.000 0.776 95 P CB 0.689 32.384 31.700 -0.008 0.000 0.888 96 L N 2.321 123.497 121.223 -0.079 0.000 2.485 96 L HA 0.288 4.626 4.340 -0.003 0.000 0.275 96 L C 1.029 177.846 176.870 -0.088 0.000 1.207 96 L CA 0.233 54.962 54.840 -0.185 0.000 0.855 96 L CB -0.256 41.749 42.059 -0.089 0.000 1.114 96 L HN 0.546 nan 8.230 nan 0.000 0.485 97 T N -1.022 113.386 114.554 -0.242 0.000 2.933 97 T HA 0.630 4.978 4.350 -0.003 0.000 0.305 97 T C -0.681 173.983 174.700 -0.060 0.000 1.092 97 T CA -0.718 61.350 62.100 -0.054 0.000 1.008 97 T CB 1.307 70.156 68.868 -0.033 0.000 1.102 97 T HN 0.177 nan 8.240 nan 0.000 0.469 98 F N 0.909 120.989 119.950 0.218 0.000 2.440 98 F HA 0.687 5.214 4.527 0.000 0.000 0.328 98 F C 1.490 177.382 175.800 0.154 0.000 1.070 98 F CA -0.357 57.780 58.000 0.228 0.000 1.011 98 F CB 1.161 40.222 39.000 0.103 0.000 1.226 98 F HN 0.997 nan 8.300 nan 0.000 0.491 99 G N 0.067 109.093 108.800 0.376 0.000 2.684 99 G HA2 0.360 4.318 3.960 -0.003 0.000 0.255 99 G HA3 0.360 4.318 3.960 -0.003 0.000 0.255 99 G C 0.649 175.769 174.900 0.367 0.000 1.219 99 G CA -0.070 45.204 45.100 0.290 0.000 0.901 99 G HN 0.886 nan 8.290 nan 0.000 0.548 100 A N -0.834 122.129 122.820 0.237 0.000 2.119 100 A HA 0.514 4.832 4.320 -0.003 0.000 0.217 100 A C 1.473 179.151 177.584 0.156 0.000 1.153 100 A CA 1.526 53.684 52.037 0.201 0.000 0.692 100 A CB -0.752 18.317 19.000 0.115 0.000 0.799 100 A HN 2.563 nan 8.150 nan 0.000 0.458 101 G N -2.318 106.509 108.800 0.045 0.000 2.906 101 G HA2 0.143 4.101 3.960 -0.003 0.000 0.686 101 G HA3 0.143 4.101 3.960 -0.003 0.000 0.686 101 G C -0.550 174.281 174.900 -0.115 0.000 1.170 101 G CA -0.370 44.525 45.100 -0.343 0.000 0.775 101 G HN 0.533 nan 8.290 nan 0.000 0.630 102 T N 2.112 116.633 114.554 -0.055 0.000 2.791 102 T HA 0.489 4.837 4.350 -0.003 0.000 0.288 102 T C 0.404 175.150 174.700 0.077 0.000 0.999 102 T CA -0.506 61.626 62.100 0.052 0.000 0.952 102 T CB 1.442 70.391 68.868 0.135 0.000 0.938 102 T HN 0.679 nan 8.240 nan 0.000 0.444 103 K N 3.839 124.268 120.400 0.049 0.000 2.310 103 K HA 0.324 4.642 4.320 -0.003 0.000 0.290 103 K C -0.460 176.218 176.600 0.131 0.000 1.077 103 K CA -0.700 55.636 56.287 0.081 0.000 0.922 103 K CB 0.202 32.728 32.500 0.044 0.000 1.057 103 K HN 0.335 nan 8.250 nan 0.000 0.479 104 L N 5.530 126.877 121.223 0.206 0.000 2.315 104 L HA 0.141 4.479 4.340 -0.003 0.000 0.283 104 L C 0.207 177.177 176.870 0.168 0.000 1.089 104 L CA 0.834 55.784 54.840 0.184 0.000 0.833 104 L CB 0.445 42.661 42.059 0.262 0.000 1.170 104 L HN 0.895 nan 8.230 nan 0.000 0.442 105 E N 3.779 124.068 120.200 0.148 0.000 4.381 105 E HA 0.416 4.764 4.350 -0.003 0.000 0.212 105 E C -0.829 175.849 176.600 0.129 0.000 1.112 105 E CA -0.860 55.637 56.400 0.162 0.000 0.938 105 E CB 0.584 30.433 29.700 0.248 0.000 2.387 105 E HN 0.301 nan 8.360 nan 0.000 0.486 106 K N 0.136 120.551 120.400 0.025 0.000 2.426 106 K HA 0.495 4.813 4.320 -0.003 0.000 0.251 106 K C -1.353 175.119 176.600 -0.214 0.000 0.941 106 K CA -0.748 55.538 56.287 -0.001 0.000 0.808 106 K CB 2.064 34.584 32.500 0.033 0.000 1.265 106 K HN 0.542 nan 8.250 nan 0.000 0.432 107 R N 0.718 120.934 120.500 -0.474 0.000 2.747 107 R HA 0.643 4.981 4.340 -0.003 0.000 0.272 107 R C -1.421 174.672 176.300 -0.345 0.000 1.032 107 R CA -1.083 54.740 56.100 -0.460 0.000 0.896 107 R CB 0.631 30.595 30.300 -0.559 0.000 1.253 107 R HN 0.499 nan 8.270 nan 0.000 0.461 108 A N 0.901 123.621 122.820 -0.166 0.000 2.425 108 A HA 0.241 4.559 4.320 -0.003 0.000 0.242 108 A C -0.594 177.053 177.584 0.105 0.000 1.077 108 A CA -0.180 51.852 52.037 -0.008 0.000 0.781 108 A CB -0.128 18.874 19.000 0.004 0.000 1.020 108 A HN 0.659 nan 8.150 nan 0.000 0.494 109 D N 0.452 120.978 120.400 0.210 0.000 2.488 109 D HA 0.413 5.051 4.640 -0.003 0.000 0.238 109 D C 0.105 176.561 176.300 0.259 0.000 1.138 109 D CA 1.511 55.700 54.000 0.315 0.000 0.873 109 D CB 0.779 41.719 40.800 0.232 0.000 1.183 109 D HN 0.740 nan 8.370 nan 0.000 0.458 110 A N 1.245 124.268 122.820 0.339 0.000 2.381 110 A HA 0.676 4.994 4.320 -0.003 0.000 0.299 110 A C -0.353 177.373 177.584 0.237 0.000 1.049 110 A CA -0.725 51.456 52.037 0.240 0.000 0.715 110 A CB 1.411 20.536 19.000 0.208 0.000 1.222 110 A HN 0.548 nan 8.150 nan 0.000 0.428 111 A N 4.085 126.999 122.820 0.157 0.000 2.425 111 A HA 0.686 5.004 4.320 -0.003 0.000 0.249 111 A C -2.170 175.437 177.584 0.039 0.000 1.084 111 A CA -1.238 50.849 52.037 0.084 0.000 0.781 111 A CB -0.345 18.707 19.000 0.086 0.000 1.019 111 A HN 0.613 nan 8.150 nan 0.000 0.490 112 P HA 0.152 nan 4.420 nan 0.000 0.271 112 P C -0.441 176.882 177.300 0.038 0.000 1.218 112 P CA 0.127 63.243 63.100 0.026 0.000 0.780 112 P CB 0.559 32.157 31.700 -0.170 0.000 0.901 113 T N 2.262 116.866 114.554 0.084 0.000 2.728 113 T HA 0.303 4.651 4.350 -0.003 0.000 0.296 113 T C 0.101 174.852 174.700 0.084 0.000 0.940 113 T CA -0.268 61.875 62.100 0.071 0.000 1.013 113 T CB 0.260 69.174 68.868 0.078 0.000 0.912 113 T HN 0.093 nan 8.240 nan 0.000 0.484 114 V N 3.605 123.549 119.914 0.049 0.000 2.435 114 V HA 0.581 4.699 4.120 -0.003 0.000 0.290 114 V C 0.027 176.147 176.094 0.044 0.000 1.030 114 V CA -0.673 61.651 62.300 0.040 0.000 0.881 114 V CB 1.807 33.612 31.823 -0.030 0.000 0.983 114 V HN 0.897 nan 8.190 nan 0.000 0.445 115 S N 5.037 120.795 115.700 0.097 0.000 2.594 115 S HA 0.632 5.100 4.470 -0.003 0.000 0.296 115 S C -0.634 173.933 174.600 -0.056 0.000 1.124 115 S CA -0.352 57.867 58.200 0.031 0.000 1.011 115 S CB 1.660 65.009 63.200 0.248 0.000 1.016 115 S HN 0.675 nan 8.310 nan 0.000 0.485 116 I N 3.207 123.620 120.570 -0.260 0.000 2.460 116 I HA 0.614 4.782 4.170 -0.003 0.000 0.298 116 I C -1.761 174.043 176.117 -0.521 0.000 0.989 116 I CA -1.014 60.191 61.300 -0.159 0.000 1.173 116 I CB 0.805 38.858 38.000 0.088 0.000 1.338 116 I HN 0.544 nan 8.210 nan 0.000 0.456 117 F N 7.352 127.338 119.950 0.060 0.000 2.539 117 F HA 0.465 4.992 4.527 -0.001 0.000 0.328 117 F C -2.205 173.511 175.800 -0.140 0.000 1.148 117 F CA -2.141 55.819 58.000 -0.068 0.000 0.940 117 F CB 1.184 40.156 39.000 -0.047 0.000 1.194 117 F HN 0.275 nan 8.300 nan 0.000 0.438 118 P HA 0.101 nan 4.420 nan 0.000 0.270 118 P C -2.531 174.652 177.300 -0.194 0.000 1.227 118 P CA -1.008 61.854 63.100 -0.398 0.000 0.788 118 P CB -0.175 31.092 31.700 -0.723 0.000 0.926 119 P HA -0.013 nan 4.420 nan 0.000 0.265 119 P C 0.014 177.208 177.300 -0.177 0.000 1.187 119 P CA 0.313 63.230 63.100 -0.305 0.000 0.766 119 P CB -0.008 31.353 31.700 -0.565 0.000 0.820 120 S N 1.137 116.763 115.700 -0.123 0.000 2.585 120 S HA 0.099 4.567 4.470 -0.003 0.000 0.273 120 S C 1.333 175.894 174.600 -0.065 0.000 1.339 120 S CA -0.251 57.904 58.200 -0.074 0.000 1.028 120 S CB 0.359 63.525 63.200 -0.057 0.000 0.906 120 S HN 0.341 nan 8.310 nan 0.000 0.528 121 S N 0.908 116.587 115.700 -0.036 0.000 2.374 121 S HA -0.203 4.265 4.470 -0.003 0.000 0.227 121 S C 1.760 176.346 174.600 -0.024 0.000 1.037 121 S CA 1.666 59.855 58.200 -0.019 0.000 1.024 121 S CB -0.600 62.596 63.200 -0.008 0.000 0.861 121 S HN 0.905 nan 8.310 nan 0.000 0.456 122 E N 0.816 120.999 120.200 -0.029 0.000 2.072 122 E HA -0.220 4.128 4.350 -0.003 0.000 0.191 122 E C 2.276 178.854 176.600 -0.036 0.000 0.985 122 E CA 1.001 57.385 56.400 -0.027 0.000 0.801 122 E CB -0.142 29.542 29.700 -0.027 0.000 0.750 122 E HN 0.583 nan 8.360 nan 0.000 0.452 123 Q N 0.327 120.095 119.800 -0.054 0.000 2.124 123 Q HA -0.152 4.186 4.340 -0.003 0.000 0.202 123 Q C 2.333 178.295 176.000 -0.063 0.000 0.977 123 Q CA 1.096 56.859 55.803 -0.067 0.000 0.850 123 Q CB -0.030 28.649 28.738 -0.098 0.000 0.901 123 Q HN 0.369 nan 8.270 nan 0.000 0.429 124 L N 0.531 121.717 121.223 -0.062 0.000 2.187 124 L HA -0.161 4.177 4.340 -0.003 0.000 0.213 124 L C 2.574 179.439 176.870 -0.009 0.000 1.100 124 L CA 1.567 56.388 54.840 -0.032 0.000 0.765 124 L CB -0.807 41.250 42.059 -0.004 0.000 0.904 124 L HN 0.433 nan 8.230 nan 0.000 0.437 125 T N -4.044 110.503 114.554 -0.012 0.000 3.051 125 T HA -0.112 4.236 4.350 -0.003 0.000 0.269 125 T C 1.830 176.526 174.700 -0.007 0.000 1.127 125 T CA 1.041 63.138 62.100 -0.005 0.000 1.107 125 T CB -0.244 68.620 68.868 -0.006 0.000 0.898 125 T HN 0.427 nan 8.240 nan 0.000 0.517 126 S N 0.105 115.795 115.700 -0.015 0.000 2.524 126 S HA 0.424 4.892 4.470 -0.003 0.000 0.216 126 S C 2.016 176.609 174.600 -0.012 0.000 0.987 126 S CA 0.537 58.727 58.200 -0.016 0.000 0.909 126 S CB -0.616 62.569 63.200 -0.026 0.000 0.781 126 S HN 1.188 nan 8.310 nan 0.000 0.521 127 G N 0.216 109.012 108.800 -0.007 0.000 2.184 127 G HA2 -0.116 3.842 3.960 -0.003 0.000 0.264 127 G HA3 -0.116 3.842 3.960 -0.003 0.000 0.264 127 G C 0.387 175.282 174.900 -0.008 0.000 0.975 127 G CA 0.048 45.149 45.100 0.001 0.000 0.642 127 G HN 1.174 nan 8.290 nan 0.000 0.536 128 G N -0.990 107.792 108.800 -0.029 0.000 2.471 128 G HA2 0.902 4.860 3.960 -0.003 0.000 0.332 128 G HA3 0.902 4.860 3.960 -0.003 0.000 0.332 128 G C -0.412 174.432 174.900 -0.093 0.000 1.176 128 G CA -0.056 45.015 45.100 -0.050 0.000 0.949 128 G HN 1.658 nan 8.290 nan 0.000 0.488 129 A N 0.263 122.999 122.820 -0.140 0.000 2.429 129 A HA 0.717 5.035 4.320 -0.003 0.000 0.289 129 A C -0.436 176.970 177.584 -0.296 0.000 1.043 129 A CA -0.480 51.388 52.037 -0.282 0.000 0.722 129 A CB 1.460 20.190 19.000 -0.450 0.000 1.243 129 A HN 0.787 nan 8.150 nan 0.000 0.415 130 S N 0.923 116.448 115.700 -0.292 0.000 2.454 130 S HA 0.606 5.074 4.470 -0.003 0.000 0.306 130 S C -0.224 174.210 174.600 -0.277 0.000 1.100 130 S CA -0.532 57.511 58.200 -0.260 0.000 1.087 130 S CB 1.513 64.603 63.200 -0.183 0.000 1.019 130 S HN 0.701 nan 8.310 nan 0.000 0.480 131 V N 3.645 123.382 119.914 -0.295 0.000 2.394 131 V HA 0.496 4.614 4.120 -0.003 0.000 0.282 131 V C -0.226 175.856 176.094 -0.019 0.000 1.031 131 V CA -0.645 61.571 62.300 -0.140 0.000 0.881 131 V CB 1.329 33.064 31.823 -0.146 0.000 0.982 131 V HN 0.659 nan 8.190 nan 0.000 0.451 132 V N 3.823 123.839 119.914 0.169 0.000 2.555 132 V HA 0.474 4.592 4.120 -0.003 0.000 0.302 132 V C -0.276 175.949 176.094 0.219 0.000 1.038 132 V CA -0.469 61.893 62.300 0.103 0.000 0.887 132 V CB 1.827 33.535 31.823 -0.191 0.000 0.991 132 V HN 1.022 nan 8.190 nan 0.000 0.434 133 c N 6.152 124.807 118.600 0.091 0.000 2.396 133 c HA 0.762 5.330 4.570 -0.003 0.000 0.321 133 c C -0.827 173.140 174.090 -0.205 0.000 1.233 133 c CA -0.661 55.642 56.329 -0.043 0.000 1.440 133 c CB -0.009 42.363 42.510 -0.230 0.000 2.110 133 c HN 0.686 nan 8.230 nan 0.000 0.473 134 F N 5.562 125.619 119.950 0.179 0.000 2.421 134 F HA 0.681 5.204 4.527 -0.006 0.000 0.337 134 F C -0.020 175.825 175.800 0.075 0.000 1.105 134 F CA -0.857 57.215 58.000 0.120 0.000 1.049 134 F CB 1.326 40.423 39.000 0.162 0.000 1.139 134 F HN 0.287 nan 8.300 nan 0.000 0.479 135 L N 4.623 126.010 121.223 0.272 0.000 2.366 135 L HA 0.422 4.760 4.340 -0.003 0.000 0.266 135 L C -0.630 176.465 176.870 0.375 0.000 1.010 135 L CA -0.289 54.669 54.840 0.196 0.000 0.879 135 L CB 0.432 42.504 42.059 0.021 0.000 1.228 135 L HN 0.451 nan 8.230 nan 0.000 0.439 136 N N 1.752 120.629 118.700 0.295 0.000 2.417 136 N HA 0.356 5.094 4.740 -0.003 0.000 0.300 136 N C -0.188 175.460 175.510 0.229 0.000 1.102 136 N CA -0.798 52.395 53.050 0.239 0.000 0.886 136 N CB 1.372 39.930 38.487 0.119 0.000 1.203 136 N HN 0.393 nan 8.380 nan 0.000 0.496 137 N N -0.309 118.457 118.700 0.110 0.000 2.714 137 N HA -0.214 4.524 4.740 -0.003 0.000 0.253 137 N C -1.229 174.358 175.510 0.128 0.000 1.024 137 N CA 0.633 53.713 53.050 0.051 0.000 0.726 137 N CB -1.595 36.919 38.487 0.047 0.000 0.908 137 N HN 0.468 nan 8.380 nan 0.000 0.542 138 F N -1.885 118.120 119.950 0.091 0.000 2.483 138 F HA 0.839 5.364 4.527 -0.004 0.000 0.329 138 F C -0.186 175.778 175.800 0.274 0.000 1.064 138 F CA -1.418 56.615 58.000 0.055 0.000 0.986 138 F CB 1.261 40.131 39.000 -0.216 0.000 1.218 138 F HN 0.030 nan 8.300 nan 0.000 0.484 139 Y N 2.072 122.615 120.300 0.404 0.000 2.424 139 Y HA 0.416 4.964 4.550 -0.004 0.000 0.323 139 Y C -2.885 173.319 175.900 0.507 0.000 1.174 139 Y CA -2.103 56.247 58.100 0.417 0.000 1.060 139 Y CB 2.259 40.850 38.460 0.218 0.000 1.314 139 Y HN 0.535 nan 8.280 nan 0.000 0.439 140 P HA 0.083 nan 4.420 nan 0.000 0.286 140 P C -0.236 177.054 177.300 -0.018 0.000 1.293 140 P CA -0.025 62.684 63.100 -0.651 0.000 0.770 140 P CB 0.907 32.339 31.700 -0.446 0.000 1.206 141 K N -0.681 119.584 120.400 -0.224 0.000 2.288 141 K HA -0.023 4.295 4.320 -0.003 0.000 0.201 141 K C -0.060 176.623 176.600 0.138 0.000 1.048 141 K CA 0.803 57.013 56.287 -0.129 0.000 0.956 141 K CB -0.503 31.537 32.500 -0.766 0.000 0.746 141 K HN 0.276 nan 8.250 nan 0.000 0.461 142 D N 1.930 122.348 120.400 0.029 0.000 2.434 142 D HA 0.097 4.735 4.640 -0.003 0.000 0.252 142 D C -0.245 176.123 176.300 0.112 0.000 1.185 142 D CA 0.684 54.699 54.000 0.024 0.000 0.886 142 D CB 0.894 41.660 40.800 -0.058 0.000 1.148 142 D HN 0.275 nan 8.370 nan 0.000 0.483 143 I N 1.763 122.391 120.570 0.098 0.000 2.842 143 I HA 0.145 4.313 4.170 -0.003 0.000 0.297 143 I C -1.688 174.449 176.117 0.033 0.000 1.380 143 I CA -0.807 60.518 61.300 0.041 0.000 1.018 143 I CB 2.240 40.129 38.000 -0.185 0.000 1.311 143 I HN 0.109 nan 8.210 nan 0.000 0.439 144 N N 5.297 123.992 118.700 -0.008 0.000 2.321 144 N HA 0.587 5.325 4.740 -0.003 0.000 0.299 144 N C -1.333 174.144 175.510 -0.054 0.000 1.048 144 N CA -0.384 52.664 53.050 -0.002 0.000 0.836 144 N CB 2.608 41.092 38.487 -0.004 0.000 1.269 144 N HN 0.199 nan 8.380 nan 0.000 0.486 145 V N 1.075 120.958 119.914 -0.052 0.000 2.495 145 V HA 0.478 4.596 4.120 -0.003 0.000 0.298 145 V C 0.067 176.090 176.094 -0.118 0.000 1.031 145 V CA -0.800 61.418 62.300 -0.137 0.000 0.871 145 V CB 1.888 33.601 31.823 -0.183 0.000 0.988 145 V HN 0.551 nan 8.190 nan 0.000 0.432 146 K N 3.374 123.666 120.400 -0.181 0.000 2.345 146 K HA 0.491 4.809 4.320 -0.003 0.000 0.255 146 K C -1.792 174.691 176.600 -0.195 0.000 0.934 146 K CA -0.582 55.644 56.287 -0.101 0.000 0.801 146 K CB 1.628 34.094 32.500 -0.056 0.000 1.137 146 K HN 0.633 nan 8.250 nan 0.000 0.424 147 W N 3.367 124.660 121.300 -0.012 0.000 2.417 147 W HA 0.390 5.047 4.660 -0.005 0.000 0.317 147 W C -0.276 176.226 176.519 -0.029 0.000 1.121 147 W CA -0.519 56.820 57.345 -0.010 0.000 1.208 147 W CB 1.466 30.929 29.460 0.004 0.000 1.253 147 W HN 0.299 nan 8.180 nan 0.000 0.533 148 K N 4.047 124.578 120.400 0.217 0.000 2.426 148 K HA 0.567 4.885 4.320 -0.003 0.000 0.254 148 K C -0.989 175.616 176.600 0.008 0.000 0.936 148 K CA -0.695 55.634 56.287 0.070 0.000 0.801 148 K CB 1.933 34.434 32.500 0.001 0.000 1.139 148 K HN 0.336 nan 8.250 nan 0.000 0.424 149 I N 2.670 123.179 120.570 -0.100 0.000 2.378 149 I HA 0.123 4.291 4.170 -0.003 0.000 0.291 149 I C -0.450 175.495 176.117 -0.287 0.000 0.992 149 I CA -0.503 60.610 61.300 -0.310 0.000 1.154 149 I CB 1.647 39.423 38.000 -0.374 0.000 1.315 149 I HN 0.663 nan 8.210 nan 0.000 0.448 150 D N 5.407 125.616 120.400 -0.318 0.000 2.701 150 D HA -0.205 4.433 4.640 -0.003 0.000 0.235 150 D C 1.169 177.401 176.300 -0.113 0.000 1.155 150 D CA 1.713 55.611 54.000 -0.171 0.000 0.649 150 D CB -0.932 39.834 40.800 -0.056 0.000 1.050 150 D HN 1.129 nan 8.370 nan 0.000 0.425 151 G N -1.639 107.093 108.800 -0.114 0.000 2.184 151 G HA2 -0.315 3.643 3.960 -0.003 0.000 0.264 151 G HA3 -0.315 3.643 3.960 -0.003 0.000 0.264 151 G C 0.390 175.258 174.900 -0.053 0.000 0.975 151 G CA 0.590 45.647 45.100 -0.071 0.000 0.642 151 G HN 0.605 nan 8.290 nan 0.000 0.536 152 S N -0.007 115.656 115.700 -0.061 0.000 2.472 152 S HA 0.526 4.994 4.470 -0.003 0.000 0.303 152 S C -0.007 174.576 174.600 -0.029 0.000 1.099 152 S CA -0.536 57.639 58.200 -0.042 0.000 1.077 152 S CB 2.170 65.343 63.200 -0.046 0.000 1.031 152 S HN 0.506 nan 8.310 nan 0.000 0.487 153 E N 1.479 121.676 120.200 -0.006 0.000 2.414 153 E HA 0.126 4.474 4.350 -0.003 0.000 0.263 153 E C -0.333 176.282 176.600 0.024 0.000 1.000 153 E CA -0.170 56.244 56.400 0.024 0.000 0.914 153 E CB 0.481 30.197 29.700 0.025 0.000 0.948 153 E HN 0.257 nan 8.360 nan 0.000 0.444 154 R N 2.760 123.298 120.500 0.062 0.000 2.437 154 R HA 0.165 4.503 4.340 -0.003 0.000 0.310 154 R C -0.135 176.213 176.300 0.080 0.000 0.955 154 R CA -0.057 56.068 56.100 0.041 0.000 0.851 154 R CB 1.060 31.365 30.300 0.008 0.000 1.161 154 R HN 0.654 nan 8.270 nan 0.000 0.446 155 Q N 1.228 121.057 119.800 0.049 0.000 2.353 155 Q HA 0.264 4.602 4.340 -0.003 0.000 0.240 155 Q C -0.199 175.824 176.000 0.038 0.000 0.868 155 Q CA 0.055 55.896 55.803 0.063 0.000 0.944 155 Q CB 0.729 29.500 28.738 0.054 0.000 1.104 155 Q HN 0.553 nan 8.270 nan 0.000 0.531 156 N N -0.306 118.400 118.700 0.010 0.000 2.508 156 N HA 0.302 5.040 4.740 -0.003 0.000 0.285 156 N C 0.167 175.653 175.510 -0.040 0.000 1.144 156 N CA 0.463 53.509 53.050 -0.006 0.000 0.978 156 N CB 1.235 39.719 38.487 -0.006 0.000 1.180 156 N HN 0.262 nan 8.380 nan 0.000 0.484 157 G N -0.014 108.758 108.800 -0.046 0.000 2.141 157 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.231 157 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.231 157 G C -0.410 174.422 174.900 -0.113 0.000 0.984 157 G CA -0.352 44.698 45.100 -0.084 0.000 0.660 157 G HN 0.420 nan 8.290 nan 0.000 0.525 158 V N 0.792 120.669 119.914 -0.063 0.000 2.459 158 V HA 0.758 4.875 4.120 -0.003 0.000 0.295 158 V C 0.208 176.302 176.094 0.001 0.000 1.029 158 V CA -0.728 61.545 62.300 -0.044 0.000 0.874 158 V CB 1.927 33.774 31.823 0.040 0.000 0.985 158 V HN 0.451 nan 8.190 nan 0.000 0.438 159 L N 5.489 126.708 121.223 -0.005 0.000 2.342 159 L HA 0.633 4.971 4.340 -0.003 0.000 0.276 159 L C -0.635 176.228 176.870 -0.011 0.000 0.997 159 L CA -0.185 54.658 54.840 0.005 0.000 0.838 159 L CB 1.201 43.253 42.059 -0.012 0.000 1.224 159 L HN 0.591 nan 8.230 nan 0.000 0.416 160 N N 2.797 121.479 118.700 -0.031 0.000 2.405 160 N HA 0.507 5.245 4.740 -0.003 0.000 0.299 160 N C -1.223 174.139 175.510 -0.248 0.000 1.075 160 N CA -0.412 52.500 53.050 -0.229 0.000 0.884 160 N CB 2.139 40.384 38.487 -0.404 0.000 1.194 160 N HN 0.495 nan 8.380 nan 0.000 0.491 161 S N 0.805 116.276 115.700 -0.381 0.000 2.546 161 S HA 0.685 5.153 4.470 -0.003 0.000 0.274 161 S C -1.829 172.639 174.600 -0.220 0.000 1.121 161 S CA -0.705 57.426 58.200 -0.115 0.000 0.887 161 S CB 0.984 64.200 63.200 0.028 0.000 1.094 161 S HN 0.445 nan 8.310 nan 0.000 0.474 162 W N 2.230 123.603 121.300 0.121 0.000 2.936 162 W HA 0.389 5.044 4.660 -0.008 0.000 0.338 162 W C 0.066 176.656 176.519 0.119 0.000 1.121 162 W CA -0.718 56.709 57.345 0.137 0.000 1.209 162 W CB 1.764 31.297 29.460 0.121 0.000 1.420 162 W HN 0.819 nan 8.180 nan 0.000 0.516 163 T N -1.407 113.360 114.554 0.356 0.000 2.912 163 T HA 0.256 4.604 4.350 -0.003 0.000 0.280 163 T C -0.265 174.608 174.700 0.288 0.000 0.989 163 T CA -0.453 61.791 62.100 0.240 0.000 0.995 163 T CB 2.236 71.184 68.868 0.134 0.000 1.077 163 T HN 0.180 nan 8.240 nan 0.000 0.531 164 D N -0.461 120.052 120.400 0.187 0.000 2.423 164 D HA 0.150 4.788 4.640 -0.003 0.000 0.255 164 D C 0.092 176.389 176.300 -0.004 0.000 1.174 164 D CA -0.547 53.565 54.000 0.187 0.000 1.008 164 D CB 0.882 41.750 40.800 0.113 0.000 1.101 164 D HN 0.674 nan 8.370 nan 0.000 0.516 165 Q N 0.823 120.503 119.800 -0.201 0.000 2.308 165 Q HA -0.061 4.277 4.340 -0.003 0.000 0.313 165 Q C -0.769 175.084 176.000 -0.245 0.000 1.075 165 Q CA 0.332 55.824 55.803 -0.518 0.000 0.995 165 Q CB 0.350 28.846 28.738 -0.403 0.000 1.107 165 Q HN 0.292 nan 8.270 nan 0.000 0.380 166 D N 0.955 121.207 120.400 -0.246 0.000 2.414 166 D HA -0.024 4.614 4.640 -0.003 0.000 0.242 166 D C 0.863 177.100 176.300 -0.105 0.000 1.129 166 D CA 0.561 54.480 54.000 -0.135 0.000 0.885 166 D CB 0.961 41.689 40.800 -0.121 0.000 1.198 166 D HN 0.549 nan 8.370 nan 0.000 0.437 167 S N 3.061 118.720 115.700 -0.068 0.000 2.453 167 S HA -0.085 4.383 4.470 -0.003 0.000 0.231 167 S C 1.430 175.999 174.600 -0.051 0.000 1.005 167 S CA 0.615 58.783 58.200 -0.052 0.000 0.949 167 S CB -0.047 63.132 63.200 -0.035 0.000 0.774 167 S HN 0.460 nan 8.310 nan 0.000 0.510 168 K N 0.915 121.284 120.400 -0.053 0.000 2.202 168 K HA 0.031 4.349 4.320 -0.003 0.000 0.201 168 K C 0.801 177.368 176.600 -0.056 0.000 1.051 168 K CA 1.374 57.633 56.287 -0.047 0.000 0.977 168 K CB 0.045 32.522 32.500 -0.039 0.000 0.792 168 K HN 0.666 nan 8.250 nan 0.000 0.469 169 D N -1.957 118.400 120.400 -0.071 0.000 2.516 169 D HA 0.042 4.680 4.640 -0.003 0.000 0.241 169 D C -0.140 176.091 176.300 -0.114 0.000 1.246 169 D CA 0.005 53.959 54.000 -0.077 0.000 0.808 169 D CB 0.455 41.222 40.800 -0.055 0.000 1.147 169 D HN -0.134 nan 8.370 nan 0.000 0.527 170 S N -0.579 115.038 115.700 -0.139 0.000 3.476 170 S HA -0.181 4.287 4.470 -0.003 0.000 0.309 170 S C 0.644 175.105 174.600 -0.232 0.000 1.222 170 S CA 1.181 59.265 58.200 -0.194 0.000 0.922 170 S CB -2.679 60.408 63.200 -0.189 0.000 1.023 170 S HN 0.882 nan 8.310 nan 0.000 0.591 171 T N -1.377 113.061 114.554 -0.194 0.000 2.897 171 T HA 0.727 5.075 4.350 -0.003 0.000 0.278 171 T C -0.188 174.276 174.700 -0.394 0.000 0.981 171 T CA -0.604 61.409 62.100 -0.145 0.000 0.973 171 T CB 0.849 69.686 68.868 -0.052 0.000 1.092 171 T HN 0.161 nan 8.240 nan 0.000 0.543 172 Y N -0.581 119.545 120.300 -0.290 0.000 2.528 172 Y HA 0.657 5.203 4.550 -0.005 0.000 0.335 172 Y C 0.654 176.163 175.900 -0.651 0.000 1.093 172 Y CA -0.712 57.120 58.100 -0.446 0.000 1.134 172 Y CB 2.386 40.504 38.460 -0.569 0.000 1.253 172 Y HN 0.780 nan 8.280 nan 0.000 0.478 173 S N 2.138 117.784 115.700 -0.090 0.000 2.627 173 S HA 0.719 5.187 4.470 -0.003 0.000 0.283 173 S C -1.358 173.398 174.600 0.259 0.000 1.127 173 S CA -0.926 57.326 58.200 0.086 0.000 0.863 173 S CB 2.088 65.337 63.200 0.081 0.000 1.121 173 S HN 0.636 nan 8.310 nan 0.000 0.479 174 M N 1.831 121.611 119.600 0.299 0.000 2.421 174 M HA 0.524 5.002 4.480 -0.003 0.000 0.287 174 M C -1.657 174.680 176.300 0.062 0.000 1.183 174 M CA -0.296 55.024 55.300 0.033 0.000 0.916 174 M CB 2.146 34.730 32.600 -0.026 0.000 1.701 174 M HN 0.648 nan 8.290 nan 0.000 0.470 175 S N 1.809 117.472 115.700 -0.063 0.000 2.473 175 S HA 0.690 5.158 4.470 -0.003 0.000 0.307 175 S C -1.355 173.161 174.600 -0.139 0.000 1.094 175 S CA -0.411 57.791 58.200 0.004 0.000 1.070 175 S CB 1.698 64.984 63.200 0.144 0.000 1.019 175 S HN 0.685 nan 8.310 nan 0.000 0.480 176 S N 3.072 118.730 115.700 -0.071 0.000 2.561 176 S HA 0.666 5.134 4.470 -0.003 0.000 0.303 176 S C -1.045 173.684 174.600 0.215 0.000 1.110 176 S CA -0.411 57.834 58.200 0.075 0.000 1.034 176 S CB 1.133 64.429 63.200 0.160 0.000 1.010 176 S HN 0.729 nan 8.310 nan 0.000 0.482 177 T N 5.224 119.835 114.554 0.094 0.000 2.791 177 T HA 0.413 4.761 4.350 -0.003 0.000 0.288 177 T C -0.848 173.727 174.700 -0.209 0.000 0.999 177 T CA -0.389 61.689 62.100 -0.036 0.000 0.952 177 T CB 0.934 69.754 68.868 -0.080 0.000 0.938 177 T HN 0.529 nan 8.240 nan 0.000 0.444 178 L N 4.358 125.245 121.223 -0.561 0.000 2.257 178 L HA 0.538 4.876 4.340 -0.003 0.000 0.290 178 L C -0.227 176.381 176.870 -0.436 0.000 1.044 178 L CA 0.232 54.636 54.840 -0.727 0.000 0.810 178 L CB 0.734 41.882 42.059 -1.519 0.000 1.193 178 L HN 0.542 nan 8.230 nan 0.000 0.425 179 T N 6.699 121.090 114.554 -0.272 0.000 2.758 179 T HA 0.624 4.972 4.350 -0.003 0.000 0.285 179 T C -0.133 174.488 174.700 -0.131 0.000 0.981 179 T CA -0.313 61.675 62.100 -0.186 0.000 0.965 179 T CB 0.683 69.472 68.868 -0.132 0.000 0.927 179 T HN 0.453 nan 8.240 nan 0.000 0.448 180 L N 1.879 123.041 121.223 -0.102 0.000 2.271 180 L HA 0.661 4.999 4.340 -0.003 0.000 0.265 180 L C 1.066 177.931 176.870 -0.008 0.000 1.013 180 L CA -1.429 53.396 54.840 -0.024 0.000 0.820 180 L CB 1.285 43.377 42.059 0.056 0.000 1.352 180 L HN 0.599 nan 8.230 nan 0.000 0.443 181 T N -3.033 111.539 114.554 0.029 0.000 2.856 181 T HA 0.074 4.422 4.350 -0.003 0.000 0.306 181 T C 0.853 175.598 174.700 0.076 0.000 1.062 181 T CA -0.393 61.728 62.100 0.036 0.000 1.083 181 T CB 1.142 70.035 68.868 0.041 0.000 0.984 181 T HN 0.762 nan 8.240 nan 0.000 0.542 182 K N 0.756 121.193 120.400 0.062 0.000 2.063 182 K HA -0.200 4.118 4.320 -0.003 0.000 0.208 182 K C 1.423 178.109 176.600 0.145 0.000 1.048 182 K CA 1.930 58.282 56.287 0.108 0.000 0.928 182 K CB -0.317 32.223 32.500 0.067 0.000 0.713 182 K HN 0.641 nan 8.250 nan 0.000 0.442 183 D N 0.558 121.015 120.400 0.095 0.000 2.097 183 D HA -0.182 4.456 4.640 -0.003 0.000 0.195 183 D C 1.864 178.226 176.300 0.102 0.000 0.989 183 D CA 1.431 55.479 54.000 0.080 0.000 0.827 183 D CB -0.175 40.654 40.800 0.050 0.000 0.966 183 D HN 0.405 nan 8.370 nan 0.000 0.456 184 E N -0.273 120.006 120.200 0.131 0.000 2.077 184 E HA -0.222 4.126 4.350 -0.003 0.000 0.193 184 E C 2.089 178.869 176.600 0.301 0.000 0.989 184 E CA 0.838 57.354 56.400 0.193 0.000 0.800 184 E CB -0.544 29.257 29.700 0.168 0.000 0.746 184 E HN 0.335 nan 8.360 nan 0.000 0.452 185 Y N 1.565 121.960 120.300 0.159 0.000 2.114 185 Y HA -0.205 4.344 4.550 -0.002 0.000 0.282 185 Y C 1.593 177.637 175.900 0.240 0.000 1.165 185 Y CA 2.409 60.625 58.100 0.192 0.000 1.148 185 Y CB -0.129 38.349 38.460 0.030 0.000 0.972 185 Y HN 0.170 nan 8.280 nan 0.000 0.504 186 E N -0.566 119.671 120.200 0.062 0.000 2.481 186 E HA -0.040 4.308 4.350 -0.003 0.000 0.195 186 E C 1.821 178.385 176.600 -0.060 0.000 1.047 186 E CA 0.051 56.419 56.400 -0.052 0.000 0.867 186 E CB -0.001 29.721 29.700 0.036 0.000 0.858 186 E HN 0.468 nan 8.360 nan 0.000 0.513 187 R N 0.239 120.707 120.500 -0.054 0.000 2.310 187 R HA 0.089 4.427 4.340 -0.003 0.000 0.202 187 R C 0.333 176.365 176.300 -0.447 0.000 0.933 187 R CA 0.389 56.364 56.100 -0.208 0.000 1.054 187 R CB 0.335 30.500 30.300 -0.224 0.000 0.985 187 R HN 0.157 nan 8.270 nan 0.000 0.489 188 H N -1.576 117.453 119.070 -0.067 0.000 2.894 188 H HA 0.263 4.817 4.556 -0.003 0.000 0.368 188 H C -0.096 175.115 175.328 -0.195 0.000 1.181 188 H CA -0.619 55.339 56.048 -0.150 0.000 1.146 188 H CB 2.038 31.685 29.762 -0.190 0.000 1.839 188 H HN -0.077 nan 8.280 nan 0.000 0.557 189 N N -0.627 117.968 118.700 -0.175 0.000 2.430 189 N HA -0.028 4.710 4.740 -0.003 0.000 0.235 189 N C -0.301 175.074 175.510 -0.225 0.000 1.108 189 N CA 0.008 52.976 53.050 -0.137 0.000 0.834 189 N CB 0.822 39.258 38.487 -0.084 0.000 1.430 189 N HN 0.428 nan 8.380 nan 0.000 0.463 190 S N -0.207 115.251 115.700 -0.404 0.000 2.509 190 S HA 0.561 5.029 4.470 -0.003 0.000 0.297 190 S C -1.349 172.822 174.600 -0.715 0.000 1.118 190 S CA -0.585 57.377 58.200 -0.397 0.000 1.074 190 S CB 0.966 64.031 63.200 -0.226 0.000 1.038 190 S HN 0.125 nan 8.310 nan 0.000 0.498 191 Y N 0.418 120.451 120.300 -0.444 0.000 2.354 191 Y HA 0.548 5.096 4.550 -0.003 0.000 0.330 191 Y C 0.053 175.817 175.900 -0.227 0.000 1.011 191 Y CA -0.597 57.282 58.100 -0.368 0.000 1.099 191 Y CB 2.691 40.783 38.460 -0.613 0.000 1.179 191 Y HN 0.752 nan 8.280 nan 0.000 0.442 192 T N 2.473 117.101 114.554 0.123 0.000 2.921 192 T HA 0.302 4.650 4.350 -0.003 0.000 0.297 192 T C -1.399 173.282 174.700 -0.032 0.000 1.013 192 T CA -0.536 61.586 62.100 0.037 0.000 0.990 192 T CB 1.217 70.070 68.868 -0.026 0.000 1.023 192 T HN 0.725 nan 8.240 nan 0.000 0.447 193 c N 3.934 122.383 118.600 -0.252 0.000 2.281 193 c HA 0.593 5.161 4.570 -0.003 0.000 0.325 193 c C -0.158 173.732 174.090 -0.334 0.000 1.282 193 c CA -0.374 55.590 56.329 -0.609 0.000 1.640 193 c CB -0.630 41.443 42.510 -0.729 0.000 2.288 193 c HN 0.902 nan 8.230 nan 0.000 0.507 194 E N 3.577 123.594 120.200 -0.305 0.000 2.165 194 E HA 0.597 4.945 4.350 -0.003 0.000 0.266 194 E C -0.782 175.708 176.600 -0.183 0.000 0.889 194 E CA -0.220 56.070 56.400 -0.184 0.000 0.756 194 E CB 1.912 31.537 29.700 -0.124 0.000 1.131 194 E HN 0.842 nan 8.360 nan 0.000 0.411 195 A N 2.834 125.565 122.820 -0.148 0.000 2.318 195 A HA 0.540 4.858 4.320 -0.003 0.000 0.324 195 A C -0.347 177.188 177.584 -0.082 0.000 1.170 195 A CA -0.532 51.420 52.037 -0.141 0.000 0.810 195 A CB 1.246 20.141 19.000 -0.174 0.000 1.198 195 A HN 0.463 nan 8.150 nan 0.000 0.484 196 T N 3.200 117.718 114.554 -0.060 0.000 2.771 196 T HA 0.561 4.909 4.350 -0.003 0.000 0.281 196 T C -0.684 174.032 174.700 0.026 0.000 0.982 196 T CA -0.030 62.058 62.100 -0.020 0.000 0.978 196 T CB 0.246 69.098 68.868 -0.026 0.000 0.930 196 T HN 0.698 nan 8.240 nan 0.000 0.447 197 H N 2.099 121.122 119.070 -0.078 0.000 3.038 197 H HA 0.206 4.760 4.556 -0.003 0.000 0.362 197 H C 0.615 175.928 175.328 -0.026 0.000 1.167 197 H CA -0.677 55.329 56.048 -0.071 0.000 1.197 197 H CB 1.798 31.497 29.762 -0.105 0.000 1.840 197 H HN 0.662 nan 8.280 nan 0.000 0.540 198 K N 0.814 120.925 120.400 -0.482 0.000 2.360 198 K HA -0.094 4.224 4.320 -0.003 0.000 0.201 198 K C 0.974 177.530 176.600 -0.074 0.000 1.046 198 K CA 1.919 58.065 56.287 -0.234 0.000 0.940 198 K CB -0.143 32.207 32.500 -0.250 0.000 0.748 198 K HN 0.453 nan 8.250 nan 0.000 0.465 199 T N -1.830 112.757 114.554 0.056 0.000 3.163 199 T HA -0.018 4.330 4.350 -0.003 0.000 0.260 199 T C 0.614 175.375 174.700 0.102 0.000 1.156 199 T CA 0.205 62.399 62.100 0.156 0.000 1.072 199 T CB -0.016 69.033 68.868 0.301 0.000 0.937 199 T HN 0.224 nan 8.240 nan 0.000 0.528 200 S N 0.238 115.979 115.700 0.069 0.000 2.566 200 S HA 0.411 4.879 4.470 -0.003 0.000 0.273 200 S C 0.995 175.606 174.600 0.019 0.000 1.157 200 S CA -0.102 58.124 58.200 0.043 0.000 0.938 200 S CB 1.583 64.810 63.200 0.046 0.000 1.087 200 S HN 0.297 nan 8.310 nan 0.000 0.474 201 T N 1.535 116.096 114.554 0.012 0.000 2.788 201 T HA 0.035 4.383 4.350 -0.003 0.000 0.268 201 T C 1.067 175.766 174.700 -0.000 0.000 1.044 201 T CA 1.225 63.327 62.100 0.003 0.000 1.139 201 T CB -0.729 68.141 68.868 0.003 0.000 0.867 201 T HN 0.949 nan 8.240 nan 0.000 0.454 202 S N 2.059 117.760 115.700 0.002 0.000 2.578 202 S HA 0.577 5.045 4.470 -0.003 0.000 0.283 202 S C -2.995 171.601 174.600 -0.006 0.000 1.195 202 S CA -1.879 56.319 58.200 -0.003 0.000 1.050 202 S CB 1.141 64.339 63.200 -0.003 0.000 1.012 202 S HN 0.042 nan 8.310 nan 0.000 0.511 203 P HA 0.244 nan 4.420 nan 0.000 0.269 203 P C -0.847 176.437 177.300 -0.028 0.000 1.215 203 P CA -0.344 62.740 63.100 -0.026 0.000 0.780 203 P CB 0.169 31.847 31.700 -0.037 0.000 0.898 204 I N 2.118 122.665 120.570 -0.039 0.000 2.371 204 I HA 0.125 4.293 4.170 -0.003 0.000 0.290 204 I C -0.134 175.945 176.117 -0.062 0.000 1.028 204 I CA 0.085 61.360 61.300 -0.042 0.000 1.345 204 I CB 0.747 38.720 38.000 -0.045 0.000 1.407 204 I HN -0.001 nan 8.210 nan 0.000 0.501 205 V N 7.084 126.968 119.914 -0.050 0.000 2.407 205 V HA 0.485 4.603 4.120 -0.003 0.000 0.291 205 V C -0.126 175.941 176.094 -0.045 0.000 1.018 205 V CA -0.861 61.404 62.300 -0.057 0.000 0.842 205 V CB 1.365 33.163 31.823 -0.042 0.000 0.996 205 V HN 0.484 nan 8.190 nan 0.000 0.426 206 K N 3.120 123.485 120.400 -0.057 0.000 2.323 206 K HA 0.773 5.091 4.320 -0.003 0.000 0.259 206 K C -0.768 175.840 176.600 0.013 0.000 0.947 206 K CA -0.305 55.968 56.287 -0.023 0.000 0.819 206 K CB 2.213 34.690 32.500 -0.038 0.000 1.109 206 K HN 0.696 nan 8.250 nan 0.000 0.429 207 S N 2.059 117.795 115.700 0.060 0.000 2.595 207 S HA 0.770 5.238 4.470 -0.003 0.000 0.281 207 S C -0.927 173.790 174.600 0.195 0.000 1.117 207 S CA -0.945 57.297 58.200 0.070 0.000 0.873 207 S CB 1.174 64.376 63.200 0.004 0.000 1.108 207 S HN 0.527 nan 8.310 nan 0.000 0.477 208 F N -0.576 119.441 119.950 0.112 0.000 2.626 208 F HA 0.677 5.202 4.527 -0.004 0.000 0.311 208 F C -1.053 174.834 175.800 0.144 0.000 1.088 208 F CA -0.946 57.119 58.000 0.108 0.000 0.949 208 F CB 1.277 40.339 39.000 0.104 0.000 1.322 208 F HN 0.502 nan 8.300 nan 0.000 0.461 209 N N 2.220 121.081 118.700 0.267 0.000 2.408 209 N HA 0.244 4.982 4.740 -0.003 0.000 0.280 209 N C 0.706 176.431 175.510 0.359 0.000 1.002 209 N CA -0.407 52.748 53.050 0.174 0.000 0.907 209 N CB 1.929 40.470 38.487 0.090 0.000 1.161 209 N HN 0.995 nan 8.380 nan 0.000 0.488 210 R N 3.198 123.907 120.500 0.347 0.000 2.117 210 R HA -0.098 4.240 4.340 -0.003 0.000 0.243 210 R C 0.700 177.116 176.300 0.195 0.000 1.143 210 R CA 1.519 57.827 56.100 0.346 0.000 0.968 210 R CB 0.076 30.462 30.300 0.143 0.000 0.863 210 R HN 0.610 nan 8.270 nan 0.000 0.444 211 N N 0.551 119.327 118.700 0.126 0.000 2.550 211 N HA -0.061 4.677 4.740 -0.003 0.000 0.186 211 N C -0.120 175.441 175.510 0.084 0.000 1.110 211 N CA 0.719 53.818 53.050 0.081 0.000 0.912 211 N CB 0.209 38.724 38.487 0.047 0.000 0.968 211 N HN 0.456 nan 8.380 nan 0.000 0.448 212 E N 0.000 120.268 120.200 0.114 0.000 2.725 212 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 212 E CA 0.000 56.454 56.400 0.089 0.000 0.976 212 E CB 0.000 29.759 29.700 0.099 0.000 0.812 212 E HN 0.000 nan 8.360 nan 0.000 0.440