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 1dbm_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVVMTQIPLS LPVNLGDQAS IScRSSSNGN TYLHWYLQKP GQSPKLLMYK DATA SEQUENCE VSNRFYGVPD RFSGSGSGTD FTLKISRVEA EDLGIYFcSQ SSHVPPTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN R 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 0.000 176.277 176.300 -0.038 0.000 2.045 1 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 1 D CB 0.000 40.803 40.800 0.006 0.000 0.688 2 V N 0.854 120.715 119.914 -0.088 0.000 2.811 2 V HA 0.329 4.450 4.120 0.001 0.000 0.302 2 V C 0.405 176.457 176.094 -0.070 0.000 1.063 2 V CA -0.377 61.840 62.300 -0.138 0.000 1.088 2 V CB 1.503 33.171 31.823 -0.258 0.000 0.982 2 V HN 0.350 nan 8.190 nan 0.000 0.485 3 V N 5.771 125.655 119.914 -0.049 0.000 2.376 3 V HA 0.409 4.530 4.120 0.001 0.000 0.287 3 V C -0.064 176.023 176.094 -0.012 0.000 1.015 3 V CA -0.431 61.861 62.300 -0.015 0.000 0.834 3 V CB 1.503 33.325 31.823 -0.003 0.000 1.001 3 V HN 0.746 nan 8.190 nan 0.000 0.428 4 M N 4.884 124.482 119.600 -0.003 0.000 2.129 4 M HA 0.435 4.916 4.480 0.001 0.000 0.348 4 M C 0.083 176.402 176.300 0.032 0.000 1.116 4 M CA -0.158 55.141 55.300 -0.001 0.000 1.022 4 M CB 1.710 34.290 32.600 -0.034 0.000 1.599 4 M HN 0.739 nan 8.290 nan 0.000 0.449 5 T N 1.266 115.844 114.554 0.039 0.000 2.856 5 T HA 0.716 5.067 4.350 0.001 0.000 0.283 5 T C -0.480 174.260 174.700 0.066 0.000 1.008 5 T CA -0.827 61.305 62.100 0.053 0.000 0.997 5 T CB 2.329 71.222 68.868 0.043 0.000 0.992 5 T HN 0.599 nan 8.240 nan 0.000 0.454 6 Q N 1.115 120.964 119.800 0.081 0.000 2.348 6 Q HA 0.772 5.113 4.340 0.001 0.000 0.271 6 Q C -0.767 175.281 176.000 0.079 0.000 1.067 6 Q CA -0.939 54.923 55.803 0.100 0.000 0.839 6 Q CB 1.778 30.591 28.738 0.125 0.000 1.354 6 Q HN 0.712 nan 8.270 nan 0.000 0.447 7 I N 0.609 121.228 120.570 0.081 0.000 2.787 7 I HA 0.406 4.577 4.170 0.001 0.000 0.294 7 I C -2.615 173.537 176.117 0.058 0.000 1.365 7 I CA -2.290 59.044 61.300 0.057 0.000 1.029 7 I CB 1.190 39.215 38.000 0.043 0.000 1.313 7 I HN 0.461 nan 8.210 nan 0.000 0.431 8 P HA 0.238 nan 4.420 nan 0.000 0.275 8 P C 0.808 178.128 177.300 0.033 0.000 1.266 8 P CA -0.561 62.558 63.100 0.032 0.000 0.793 8 P CB 1.280 32.995 31.700 0.025 0.000 1.074 9 L N -0.421 120.813 121.223 0.020 0.000 2.068 9 L HA 0.048 4.389 4.340 0.001 0.000 0.204 9 L C 0.484 177.364 176.870 0.016 0.000 1.076 9 L CA 2.028 56.875 54.840 0.012 0.000 0.753 9 L CB -0.839 41.214 42.059 -0.009 0.000 0.910 9 L HN 0.323 nan 8.230 nan 0.000 0.439 10 S N -0.792 114.920 115.700 0.020 0.000 2.600 10 S HA 0.579 5.050 4.470 0.001 0.000 0.300 10 S C -0.588 174.043 174.600 0.052 0.000 1.087 10 S CA -0.539 57.686 58.200 0.042 0.000 0.965 10 S CB 2.777 66.006 63.200 0.049 0.000 1.089 10 S HN 0.130 nan 8.310 nan 0.000 0.496 11 L N 2.109 123.372 121.223 0.068 0.000 2.406 11 L HA 0.436 4.777 4.340 0.001 0.000 0.270 11 L C -2.872 174.047 176.870 0.082 0.000 0.982 11 L CA -2.386 52.488 54.840 0.056 0.000 0.843 11 L CB 2.236 44.313 42.059 0.031 0.000 1.225 11 L HN 0.374 nan 8.230 nan 0.000 0.412 12 P HA 0.083 nan 4.420 nan 0.000 0.263 12 P C -1.085 176.260 177.300 0.074 0.000 1.195 12 P CA 0.214 63.393 63.100 0.132 0.000 0.762 12 P CB 0.966 32.768 31.700 0.170 0.000 0.799 13 V N 4.750 124.694 119.914 0.051 0.000 2.841 13 V HA 0.324 4.445 4.120 0.001 0.000 0.310 13 V C -0.476 175.620 176.094 0.003 0.000 1.090 13 V CA -0.798 61.513 62.300 0.018 0.000 0.930 13 V CB 2.417 34.244 31.823 0.007 0.000 1.014 13 V HN 0.407 nan 8.190 nan 0.000 0.425 14 N N 4.223 122.918 118.700 -0.007 0.000 2.455 14 N HA 0.459 5.199 4.740 0.001 0.000 0.280 14 N C -0.466 175.031 175.510 -0.022 0.000 1.055 14 N CA -0.456 52.583 53.050 -0.019 0.000 0.961 14 N CB 1.646 40.122 38.487 -0.019 0.000 1.121 14 N HN 0.536 nan 8.380 nan 0.000 0.476 15 L N 1.216 122.425 121.223 -0.023 0.000 2.601 15 L HA 0.046 4.387 4.340 0.001 0.000 0.277 15 L C 1.628 178.483 176.870 -0.025 0.000 1.219 15 L CA 0.610 55.437 54.840 -0.021 0.000 0.915 15 L CB -0.310 41.739 42.059 -0.018 0.000 1.160 15 L HN 0.945 nan 8.230 nan 0.000 0.494 16 G N 1.555 110.336 108.800 -0.032 0.000 2.436 16 G HA2 -0.198 3.763 3.960 0.001 0.000 0.204 16 G HA3 -0.198 3.763 3.960 0.001 0.000 0.204 16 G C 0.072 174.946 174.900 -0.043 0.000 1.026 16 G CA -0.294 44.785 45.100 -0.035 0.000 0.658 16 G HN 0.585 nan 8.290 nan 0.000 0.499 17 D N 1.581 121.956 120.400 -0.042 0.000 2.371 17 D HA 0.526 5.167 4.640 0.001 0.000 0.242 17 D C 0.862 177.119 176.300 -0.071 0.000 1.218 17 D CA 0.125 54.096 54.000 -0.048 0.000 0.945 17 D CB 0.383 41.160 40.800 -0.037 0.000 1.137 17 D HN 0.337 nan 8.370 nan 0.000 0.464 18 Q N -0.552 119.203 119.800 -0.076 0.000 2.317 18 Q HA 0.653 4.994 4.340 0.001 0.000 0.229 18 Q C -0.590 175.344 176.000 -0.110 0.000 0.984 18 Q CA -0.446 55.295 55.803 -0.104 0.000 0.911 18 Q CB 1.100 29.785 28.738 -0.089 0.000 1.217 18 Q HN 0.507 nan 8.270 nan 0.000 0.501 19 A N 0.093 122.824 122.820 -0.148 0.000 2.587 19 A HA 0.817 5.138 4.320 0.001 0.000 0.293 19 A C -1.268 176.216 177.584 -0.167 0.000 1.087 19 A CA -0.664 51.289 52.037 -0.140 0.000 0.692 19 A CB 1.692 20.601 19.000 -0.153 0.000 1.291 19 A HN 0.496 nan 8.150 nan 0.000 0.407 20 S N 0.595 116.214 115.700 -0.134 0.000 2.672 20 S HA 0.592 5.063 4.470 0.001 0.000 0.291 20 S C -0.745 173.793 174.600 -0.104 0.000 1.145 20 S CA -0.297 57.824 58.200 -0.133 0.000 1.013 20 S CB 0.833 63.984 63.200 -0.081 0.000 1.017 20 S HN 0.539 nan 8.310 nan 0.000 0.487 21 I N 1.902 122.395 120.570 -0.128 0.000 2.934 21 I HA 0.536 4.707 4.170 0.001 0.000 0.315 21 I C 0.399 176.597 176.117 0.136 0.000 0.997 21 I CA 0.001 61.304 61.300 0.006 0.000 1.184 21 I CB 1.411 39.424 38.000 0.021 0.000 1.400 21 I HN 0.502 nan 8.210 nan 0.000 0.549 22 S N 1.766 117.593 115.700 0.211 0.000 2.776 22 S HA 0.324 4.795 4.470 0.001 0.000 0.284 22 S C -0.706 174.046 174.600 0.253 0.000 1.160 22 S CA -0.565 57.783 58.200 0.247 0.000 1.051 22 S CB 1.179 64.457 63.200 0.130 0.000 1.037 22 S HN 0.768 nan 8.310 nan 0.000 0.485 23 c N 3.566 122.356 118.600 0.317 0.000 2.517 23 c HA 0.842 5.413 4.570 0.001 0.000 0.357 23 c C -0.028 174.154 174.090 0.153 0.000 1.485 23 c CA -0.251 56.171 56.329 0.154 0.000 2.148 23 c CB 0.755 43.219 42.510 -0.077 0.000 2.019 23 c HN 0.953 nan 8.230 nan 0.000 0.576 24 R N 0.617 121.184 120.500 0.111 0.000 2.644 24 R HA 0.399 4.739 4.340 0.001 0.000 0.257 24 R C -1.465 174.884 176.300 0.081 0.000 1.082 24 R CA -0.054 56.107 56.100 0.102 0.000 0.927 24 R CB 1.879 32.211 30.300 0.052 0.000 1.258 24 R HN 0.960 nan 8.270 nan 0.000 0.459 25 S N 0.652 116.404 115.700 0.087 0.000 2.537 25 S HA 0.220 4.691 4.470 0.001 0.000 0.301 25 S C 0.780 175.381 174.600 0.002 0.000 1.092 25 S CA -0.500 57.726 58.200 0.044 0.000 1.048 25 S CB 1.837 65.091 63.200 0.091 0.000 1.053 25 S HN 0.673 nan 8.310 nan 0.000 0.501 26 S N 1.005 116.690 115.700 -0.025 0.000 2.593 26 S HA 0.153 4.624 4.470 0.001 0.000 0.217 26 S C 0.806 175.385 174.600 -0.036 0.000 0.966 26 S CA 0.378 58.562 58.200 -0.026 0.000 0.914 26 S CB -0.404 62.780 63.200 -0.026 0.000 0.776 26 S HN 0.609 nan 8.310 nan 0.000 0.523 27 S N 1.782 117.492 115.700 0.018 0.000 3.364 27 S HA 0.086 4.557 4.470 0.001 0.000 0.257 27 S C 1.304 175.920 174.600 0.027 0.000 1.098 27 S CA 0.037 58.245 58.200 0.014 0.000 0.888 27 S CB -0.463 62.740 63.200 0.004 0.000 0.925 27 S HN 0.721 nan 8.310 nan 0.000 0.442 28 N N 2.315 121.046 118.700 0.052 0.000 2.635 28 N HA 0.002 4.743 4.740 0.001 0.000 0.191 28 N C 1.302 176.832 175.510 0.033 0.000 1.155 28 N CA 1.246 54.329 53.050 0.055 0.000 0.927 28 N CB -0.081 38.463 38.487 0.095 0.000 0.976 28 N HN 0.614 nan 8.380 nan 0.000 0.448 29 G N 0.034 108.842 108.800 0.013 0.000 2.258 29 G HA2 -0.249 3.712 3.960 0.001 0.000 0.233 29 G HA3 -0.249 3.712 3.960 0.001 0.000 0.233 29 G C -0.035 174.825 174.900 -0.066 0.000 1.006 29 G CA -0.166 44.925 45.100 -0.016 0.000 0.620 29 G HN 0.433 nan 8.290 nan 0.000 0.511 30 N N 0.892 119.522 118.700 -0.116 0.000 2.513 30 N HA 0.545 5.286 4.740 0.001 0.000 0.274 30 N C -0.374 174.852 175.510 -0.474 0.000 1.189 30 N CA 0.444 53.293 53.050 -0.334 0.000 0.975 30 N CB 1.078 39.229 38.487 -0.561 0.000 1.157 30 N HN 0.138 nan 8.380 nan 0.000 0.465 31 T N 1.940 116.184 114.554 -0.517 0.000 2.770 31 T HA 0.298 4.649 4.350 0.001 0.000 0.283 31 T C -0.490 173.836 174.700 -0.624 0.000 0.988 31 T CA -0.273 61.584 62.100 -0.405 0.000 0.957 31 T CB -0.014 68.767 68.868 -0.145 0.000 0.930 31 T HN 0.235 nan 8.240 nan 0.000 0.443 32 Y N 3.536 123.734 120.300 -0.170 0.000 2.849 32 Y HA 0.375 4.925 4.550 0.001 0.000 0.356 32 Y C 0.210 175.739 175.900 -0.619 0.000 1.236 32 Y CA -0.898 56.993 58.100 -0.350 0.000 1.508 32 Y CB 0.239 38.626 38.460 -0.122 0.000 1.619 32 Y HN 0.293 nan 8.280 nan 0.000 0.513 33 L N 3.587 124.423 121.223 -0.645 0.000 2.264 33 L HA 0.445 4.786 4.340 0.001 0.000 0.289 33 L C -0.900 175.546 176.870 -0.706 0.000 1.044 33 L CA -0.146 54.242 54.840 -0.753 0.000 0.807 33 L CB 0.274 41.640 42.059 -1.155 0.000 1.192 33 L HN 0.549 nan 8.230 nan 0.000 0.425 34 H N 4.398 123.284 119.070 -0.306 0.000 2.621 34 H HA 0.475 5.032 4.556 0.001 0.000 0.360 34 H C -1.128 173.997 175.328 -0.337 0.000 1.163 34 H CA -0.441 55.457 56.048 -0.250 0.000 1.194 34 H CB 2.054 31.641 29.762 -0.292 0.000 1.649 34 H HN 0.547 nan 8.280 nan 0.000 0.532 35 W N 2.620 123.766 121.300 -0.258 0.000 2.683 35 W HA 0.294 4.955 4.660 0.002 0.000 0.329 35 W C -1.635 174.735 176.519 -0.248 0.000 1.037 35 W CA -0.891 56.360 57.345 -0.157 0.000 1.232 35 W CB 1.319 30.780 29.460 0.002 0.000 1.390 35 W HN 0.559 nan 8.180 nan 0.000 0.465 36 Y N 3.962 124.590 120.300 0.547 0.000 2.509 36 Y HA 0.530 5.080 4.550 0.001 0.000 0.341 36 Y C -0.195 175.901 175.900 0.326 0.000 1.038 36 Y CA -1.233 57.098 58.100 0.385 0.000 1.089 36 Y CB 1.835 40.525 38.460 0.382 0.000 1.241 36 Y HN 0.154 nan 8.280 nan 0.000 0.468 37 L N 2.818 124.220 121.223 0.298 0.000 2.343 37 L HA 0.504 4.844 4.340 0.001 0.000 0.278 37 L C -0.874 176.024 176.870 0.046 0.000 0.996 37 L CA -0.650 54.148 54.840 -0.071 0.000 0.831 37 L CB 1.750 43.676 42.059 -0.221 0.000 1.232 37 L HN 0.732 nan 8.230 nan 0.000 0.413 38 Q N 4.219 124.058 119.800 0.065 0.000 2.636 38 Q HA 0.324 4.665 4.340 0.001 0.000 0.233 38 Q C -0.678 175.337 176.000 0.024 0.000 1.143 38 Q CA -0.472 55.400 55.803 0.115 0.000 0.969 38 Q CB 0.448 29.372 28.738 0.310 0.000 1.185 38 Q HN 0.669 nan 8.270 nan 0.000 0.546 39 K N 3.358 123.757 120.400 -0.003 0.000 2.469 39 K HA 0.111 4.431 4.320 0.001 0.000 0.274 39 K C -2.126 174.486 176.600 0.020 0.000 0.983 39 K CA -1.049 55.239 56.287 0.001 0.000 0.974 39 K CB 0.178 32.683 32.500 0.009 0.000 0.913 39 K HN 0.446 nan 8.250 nan 0.000 0.493 40 P HA -0.078 nan 4.420 nan 0.000 0.268 40 P C 0.112 177.427 177.300 0.025 0.000 1.208 40 P CA 0.241 63.359 63.100 0.030 0.000 0.777 40 P CB 0.407 32.126 31.700 0.032 0.000 0.875 41 G N 0.727 109.542 108.800 0.025 0.000 2.366 41 G HA2 -0.242 3.718 3.960 0.001 0.000 0.299 41 G HA3 -0.242 3.718 3.960 0.001 0.000 0.299 41 G C -0.090 174.817 174.900 0.011 0.000 1.020 41 G CA 0.624 45.734 45.100 0.017 0.000 1.026 41 G HN 0.742 nan 8.290 nan 0.000 0.512 42 Q N -1.136 118.670 119.800 0.010 0.000 2.943 42 Q HA 0.771 5.112 4.340 0.001 0.000 0.328 42 Q C -0.172 175.822 176.000 -0.010 0.000 0.934 42 Q CA -0.028 55.778 55.803 0.004 0.000 0.782 42 Q CB 1.415 30.161 28.738 0.014 0.000 1.470 42 Q HN 0.702 nan 8.270 nan 0.000 0.503 43 S N 0.177 115.867 115.700 -0.017 0.000 2.503 43 S HA 0.782 5.253 4.470 0.001 0.000 0.301 43 S C -2.629 171.952 174.600 -0.032 0.000 1.087 43 S CA -1.390 56.782 58.200 -0.046 0.000 1.042 43 S CB 1.323 64.493 63.200 -0.052 0.000 1.043 43 S HN 0.367 nan 8.310 nan 0.000 0.489 44 P HA 0.279 nan 4.420 nan 0.000 0.269 44 P C -0.850 176.475 177.300 0.042 0.000 1.215 44 P CA -0.334 62.764 63.100 -0.003 0.000 0.780 44 P CB 0.386 32.023 31.700 -0.106 0.000 0.898 45 K N 1.612 122.095 120.400 0.138 0.000 2.323 45 K HA 0.367 4.688 4.320 0.001 0.000 0.259 45 K C -0.361 176.414 176.600 0.291 0.000 0.947 45 K CA -0.879 55.510 56.287 0.170 0.000 0.819 45 K CB 1.175 33.752 32.500 0.128 0.000 1.109 45 K HN 0.431 nan 8.250 nan 0.000 0.429 46 L N 5.469 126.867 121.223 0.291 0.000 2.490 46 L HA -0.039 4.302 4.340 0.001 0.000 0.274 46 L C 0.581 177.535 176.870 0.139 0.000 1.201 46 L CA 0.369 55.315 54.840 0.176 0.000 0.869 46 L CB 0.462 42.365 42.059 -0.260 0.000 1.123 46 L HN 0.762 nan 8.230 nan 0.000 0.484 47 L N 3.959 125.229 121.223 0.079 0.000 2.519 47 L HA 0.206 4.547 4.340 0.001 0.000 0.194 47 L C 0.128 177.063 176.870 0.109 0.000 1.072 47 L CA 0.438 55.309 54.840 0.053 0.000 0.845 47 L CB 0.331 42.373 42.059 -0.028 0.000 1.138 47 L HN 0.548 nan 8.230 nan 0.000 0.487 48 M N -0.236 119.449 119.600 0.141 0.000 2.457 48 M HA 0.398 4.879 4.480 0.001 0.000 0.300 48 M C -1.631 174.840 176.300 0.285 0.000 1.141 48 M CA -0.583 54.837 55.300 0.201 0.000 0.901 48 M CB 2.185 34.888 32.600 0.173 0.000 1.687 48 M HN 0.078 nan 8.290 nan 0.000 0.449 49 Y N 0.846 121.217 120.300 0.119 0.000 2.457 49 Y HA 0.677 5.228 4.550 0.001 0.000 0.343 49 Y C -0.653 175.302 175.900 0.093 0.000 0.994 49 Y CA -1.836 56.410 58.100 0.244 0.000 1.031 49 Y CB 1.295 39.889 38.460 0.223 0.000 1.246 49 Y HN 0.729 nan 8.280 nan 0.000 0.449 50 K N 3.573 123.942 120.400 -0.052 0.000 3.372 50 K HA -0.195 4.126 4.320 0.001 0.000 0.272 50 K C 0.588 177.069 176.600 -0.199 0.000 1.037 50 K CA 0.809 56.978 56.287 -0.196 0.000 0.777 50 K CB -1.632 30.806 32.500 -0.104 0.000 1.347 50 K HN 1.020 nan 8.250 nan 0.000 0.460 51 V N -2.146 117.659 119.914 -0.183 0.000 0.506 51 V HA -0.477 3.643 4.120 0.001 0.000 0.092 51 V C 1.351 177.453 176.094 0.014 0.000 2.295 51 V CA 2.828 65.098 62.300 -0.051 0.000 3.596 51 V CB -1.053 30.782 31.823 0.020 0.000 0.884 51 V HN 0.727 nan 8.190 nan 0.000 0.925 52 S N -1.307 114.354 115.700 -0.065 0.000 2.701 52 S HA 0.269 4.740 4.470 0.001 0.000 0.242 52 S C 0.164 174.685 174.600 -0.131 0.000 1.025 52 S CA -0.276 57.891 58.200 -0.055 0.000 1.016 52 S CB 0.217 63.394 63.200 -0.038 0.000 0.977 52 S HN 0.707 nan 8.310 nan 0.000 0.546 53 N N 2.560 121.089 118.700 -0.285 0.000 2.425 53 N HA 0.330 5.071 4.740 0.001 0.000 0.268 53 N C -0.530 174.840 175.510 -0.234 0.000 0.991 53 N CA -0.292 52.492 53.050 -0.443 0.000 0.931 53 N CB 1.232 39.070 38.487 -1.082 0.000 1.130 53 N HN 0.174 nan 8.380 nan 0.000 0.493 54 R N 1.140 121.620 120.500 -0.033 0.000 2.543 54 R HA 0.186 4.526 4.340 0.001 0.000 0.277 54 R C 0.230 176.701 176.300 0.285 0.000 1.074 54 R CA -0.183 55.980 56.100 0.105 0.000 1.076 54 R CB 0.429 30.755 30.300 0.044 0.000 0.993 54 R HN 0.383 nan 8.270 nan 0.000 0.459 55 F N 2.091 122.106 119.950 0.108 0.000 2.373 55 F HA 0.200 4.728 4.527 0.002 0.000 0.302 55 F C -0.073 175.674 175.800 -0.089 0.000 1.247 55 F CA -1.205 56.811 58.000 0.026 0.000 1.169 55 F CB 0.377 39.417 39.000 0.066 0.000 1.309 55 F HN 0.349 nan 8.300 nan 0.000 0.537 56 Y N 1.283 121.183 120.300 -0.667 0.000 2.442 56 Y HA 0.360 4.911 4.550 0.001 0.000 0.330 56 Y C 1.325 177.082 175.900 -0.237 0.000 1.129 56 Y CA 0.599 58.441 58.100 -0.429 0.000 1.365 56 Y CB 0.199 38.306 38.460 -0.588 0.000 1.233 56 Y HN 0.761 nan 8.280 nan 0.000 0.529 57 G N 1.119 109.921 108.800 0.003 0.000 2.347 57 G HA2 -0.341 3.620 3.960 0.001 0.000 0.247 57 G HA3 -0.341 3.620 3.960 0.001 0.000 0.247 57 G C 0.173 175.088 174.900 0.026 0.000 1.037 57 G CA 0.089 45.200 45.100 0.020 0.000 0.622 57 G HN 0.691 nan 8.290 nan 0.000 0.521 58 V N 3.690 123.615 119.914 0.019 0.000 2.509 58 V HA 0.410 4.530 4.120 0.001 0.000 0.297 58 V C -1.061 175.039 176.094 0.010 0.000 1.014 58 V CA -0.757 61.532 62.300 -0.017 0.000 1.127 58 V CB 0.792 32.598 31.823 -0.029 0.000 0.925 58 V HN 0.258 nan 8.190 nan 0.000 0.480 59 P HA 0.055 nan 4.420 nan 0.000 0.267 59 P C 0.621 178.076 177.300 0.258 0.000 1.200 59 P CA -0.022 63.191 63.100 0.188 0.000 0.772 59 P CB 0.449 32.309 31.700 0.268 0.000 0.855 60 D N 2.256 122.751 120.400 0.158 0.000 2.280 60 D HA -0.196 4.445 4.640 0.001 0.000 0.206 60 D C 1.299 177.679 176.300 0.134 0.000 0.988 60 D CA 0.970 55.042 54.000 0.120 0.000 0.886 60 D CB 0.062 40.901 40.800 0.065 0.000 0.914 60 D HN 0.400 nan 8.370 nan 0.000 0.473 61 R N -0.661 119.927 120.500 0.146 0.000 2.391 61 R HA 0.071 4.411 4.340 0.001 0.000 0.225 61 R C -0.374 175.806 176.300 -0.201 0.000 1.079 61 R CA -0.091 55.981 56.100 -0.046 0.000 1.147 61 R CB -0.546 29.670 30.300 -0.141 0.000 1.103 61 R HN -0.028 nan 8.270 nan 0.000 0.499 62 F N -0.221 119.707 119.950 -0.036 0.000 2.575 62 F HA 0.542 5.069 4.527 0.001 0.000 0.330 62 F C 0.059 175.811 175.800 -0.080 0.000 1.056 62 F CA -0.857 57.101 58.000 -0.071 0.000 0.964 62 F CB 2.378 41.346 39.000 -0.055 0.000 1.258 62 F HN -0.115 nan 8.300 nan 0.000 0.484 63 S N -0.392 115.343 115.700 0.057 0.000 2.548 63 S HA 0.620 5.091 4.470 0.001 0.000 0.278 63 S C -0.473 174.099 174.600 -0.047 0.000 1.150 63 S CA -0.963 57.236 58.200 -0.001 0.000 0.907 63 S CB 1.653 64.835 63.200 -0.030 0.000 1.108 63 S HN 0.977 nan 8.310 nan 0.000 0.459 64 G N 0.870 109.659 108.800 -0.018 0.000 2.488 64 G HA2 0.791 4.752 3.960 0.001 0.000 0.318 64 G HA3 0.791 4.752 3.960 0.001 0.000 0.318 64 G C -0.736 174.196 174.900 0.054 0.000 1.188 64 G CA -0.550 44.557 45.100 0.011 0.000 0.944 64 G HN 0.698 nan 8.290 nan 0.000 0.495 65 S N -2.193 113.591 115.700 0.140 0.000 2.595 65 S HA 0.807 5.278 4.470 0.001 0.000 0.270 65 S C -0.144 174.573 174.600 0.196 0.000 1.145 65 S CA 0.327 58.598 58.200 0.117 0.000 0.825 65 S CB 1.518 64.749 63.200 0.052 0.000 1.107 65 S HN 2.312 nan 8.310 nan 0.000 0.461 66 G N 0.837 109.693 108.800 0.094 0.000 2.381 66 G HA2 0.416 4.377 3.960 0.001 0.000 0.672 66 G HA3 0.416 4.377 3.960 0.001 0.000 0.672 66 G C -0.903 173.931 174.900 -0.109 0.000 1.324 66 G CA 0.114 45.181 45.100 -0.056 0.000 0.975 66 G HN 1.443 nan 8.290 nan 0.000 0.593 67 S N -1.233 114.238 115.700 -0.382 0.000 2.567 67 S HA 0.858 5.328 4.470 0.001 0.000 0.270 67 S C 1.051 175.420 174.600 -0.386 0.000 1.152 67 S CA 1.248 59.297 58.200 -0.252 0.000 0.835 67 S CB 1.015 64.159 63.200 -0.094 0.000 1.115 67 S HN 3.051 nan 8.310 nan 0.000 0.459 68 G N 2.150 110.857 108.800 -0.156 0.000 2.950 68 G HA2 -0.325 3.635 3.960 0.001 0.000 0.299 68 G HA3 -0.325 3.635 3.960 0.001 0.000 0.299 68 G C 0.814 175.639 174.900 -0.124 0.000 1.310 68 G CA 1.418 46.459 45.100 -0.098 0.000 0.994 68 G HN 2.095 nan 8.290 nan 0.000 0.575 69 T N -2.152 112.246 114.554 -0.260 0.000 3.043 69 T HA 0.517 4.868 4.350 0.001 0.000 0.272 69 T C -0.062 174.415 174.700 -0.372 0.000 0.990 69 T CA 1.008 62.996 62.100 -0.186 0.000 0.897 69 T CB 0.856 69.686 68.868 -0.063 0.000 1.111 69 T HN 0.446 nan 8.240 nan 0.000 0.529 70 D N 0.691 120.664 120.400 -0.713 0.000 2.481 70 D HA 0.614 5.255 4.640 0.001 0.000 0.246 70 D C -1.417 174.476 176.300 -0.678 0.000 1.109 70 D CA -0.372 53.333 54.000 -0.491 0.000 0.845 70 D CB 1.036 41.684 40.800 -0.255 0.000 1.160 70 D HN 0.212 nan 8.370 nan 0.000 0.534 71 F N 0.698 120.699 119.950 0.085 0.000 2.588 71 F HA 0.597 5.124 4.527 0.001 0.000 0.310 71 F C 0.336 176.337 175.800 0.335 0.000 1.082 71 F CA -0.948 57.161 58.000 0.181 0.000 0.929 71 F CB 2.241 41.351 39.000 0.183 0.000 1.254 71 F HN 0.055 nan 8.300 nan 0.000 0.455 72 T N 0.902 115.727 114.554 0.453 0.000 2.909 72 T HA 0.654 5.004 4.350 0.001 0.000 0.299 72 T C -1.682 172.971 174.700 -0.079 0.000 1.073 72 T CA -0.777 61.487 62.100 0.274 0.000 0.999 72 T CB 1.755 70.681 68.868 0.098 0.000 1.098 72 T HN 0.777 nan 8.240 nan 0.000 0.477 73 L N 1.996 122.907 121.223 -0.521 0.000 2.307 73 L HA 0.707 5.048 4.340 0.001 0.000 0.284 73 L C -0.997 175.636 176.870 -0.394 0.000 1.023 73 L CA -0.906 53.481 54.840 -0.755 0.000 0.810 73 L CB 1.452 42.630 42.059 -1.468 0.000 1.231 73 L HN 0.751 nan 8.230 nan 0.000 0.423 74 K N 4.791 125.031 120.400 -0.266 0.000 2.307 74 K HA 0.530 4.850 4.320 0.001 0.000 0.263 74 K C -0.869 175.541 176.600 -0.317 0.000 0.973 74 K CA -0.221 55.925 56.287 -0.234 0.000 0.846 74 K CB 1.812 34.217 32.500 -0.158 0.000 1.100 74 K HN 0.364 nan 8.250 nan 0.000 0.438 75 I N 1.146 121.470 120.570 -0.410 0.000 2.499 75 I HA 0.141 4.312 4.170 0.001 0.000 0.296 75 I C 1.356 177.234 176.117 -0.399 0.000 0.992 75 I CA 0.229 61.138 61.300 -0.652 0.000 1.297 75 I CB 1.809 39.428 38.000 -0.635 0.000 1.410 75 I HN 0.784 nan 8.210 nan 0.000 0.507 76 S N 4.466 119.950 115.700 -0.360 0.000 2.444 76 S HA 0.126 4.597 4.470 0.001 0.000 0.223 76 S C 0.690 175.197 174.600 -0.156 0.000 1.054 76 S CA -0.116 57.961 58.200 -0.206 0.000 0.947 76 S CB -0.030 63.078 63.200 -0.153 0.000 0.850 76 S HN 0.675 nan 8.310 nan 0.000 0.527 77 R N 1.169 121.581 120.500 -0.146 0.000 2.472 77 R HA 0.638 4.979 4.340 0.001 0.000 0.294 77 R C -1.545 174.694 176.300 -0.101 0.000 1.243 77 R CA -0.697 55.344 56.100 -0.098 0.000 1.023 77 R CB 1.059 31.319 30.300 -0.066 0.000 1.157 77 R HN 0.075 nan 8.270 nan 0.000 0.530 78 V N 2.794 122.649 119.914 -0.098 0.000 2.540 78 V HA -0.008 4.113 4.120 0.001 0.000 0.297 78 V C 0.646 176.720 176.094 -0.034 0.000 1.024 78 V CA 0.376 62.629 62.300 -0.077 0.000 1.105 78 V CB 0.488 32.275 31.823 -0.060 0.000 0.938 78 V HN 0.712 nan 8.190 nan 0.000 0.482 79 E N 3.080 123.274 120.200 -0.010 0.000 2.302 79 E HA 0.677 5.028 4.350 0.001 0.000 0.255 79 E C 0.891 177.509 176.600 0.030 0.000 1.099 79 E CA 0.127 56.536 56.400 0.014 0.000 0.929 79 E CB 1.245 30.966 29.700 0.036 0.000 1.203 79 E HN 0.596 nan 8.360 nan 0.000 0.459 80 A N 0.584 123.423 122.820 0.031 0.000 2.169 80 A HA -0.036 4.285 4.320 0.001 0.000 0.212 80 A C 1.049 178.663 177.584 0.050 0.000 1.153 80 A CA 0.928 52.984 52.037 0.033 0.000 0.756 80 A CB -0.478 18.534 19.000 0.020 0.000 0.813 80 A HN 0.593 nan 8.150 nan 0.000 0.471 81 E N 0.082 120.321 120.200 0.066 0.000 2.474 81 E HA -0.015 4.336 4.350 0.001 0.000 0.194 81 E C -0.024 176.643 176.600 0.112 0.000 1.041 81 E CA 0.423 56.869 56.400 0.077 0.000 0.874 81 E CB -0.025 29.720 29.700 0.073 0.000 0.914 81 E HN 0.424 nan 8.360 nan 0.000 0.498 82 D N 0.916 121.408 120.400 0.153 0.000 2.349 82 D HA -0.003 4.638 4.640 0.001 0.000 0.215 82 D C 0.283 176.715 176.300 0.220 0.000 1.016 82 D CA 0.182 54.333 54.000 0.252 0.000 0.870 82 D CB 0.290 41.268 40.800 0.297 0.000 0.917 82 D HN 0.145 nan 8.370 nan 0.000 0.524 83 L N 1.466 122.769 121.223 0.134 0.000 2.500 83 L HA 0.389 4.730 4.340 0.001 0.000 0.272 83 L C 1.121 178.028 176.870 0.062 0.000 1.149 83 L CA 0.818 55.726 54.840 0.114 0.000 0.897 83 L CB 0.178 42.281 42.059 0.074 0.000 1.178 83 L HN 0.058 nan 8.230 nan 0.000 0.473 84 G N 4.572 113.397 108.800 0.043 0.000 2.427 84 G HA2 0.318 4.279 3.960 0.001 0.000 0.306 84 G HA3 0.318 4.279 3.960 0.001 0.000 0.306 84 G C -1.264 173.589 174.900 -0.078 0.000 1.280 84 G CA -0.740 44.325 45.100 -0.057 0.000 0.837 84 G HN 0.174 nan 8.290 nan 0.000 0.482 85 I N 0.839 121.318 120.570 -0.152 0.000 2.365 85 I HA 0.353 4.524 4.170 0.001 0.000 0.291 85 I C -0.712 175.175 176.117 -0.384 0.000 1.004 85 I CA -0.533 60.624 61.300 -0.238 0.000 1.311 85 I CB 0.755 38.539 38.000 -0.360 0.000 1.401 85 I HN 0.337 nan 8.210 nan 0.000 0.491 86 Y N 5.936 126.111 120.300 -0.207 0.000 2.342 86 Y HA 0.463 5.014 4.550 0.001 0.000 0.334 86 Y C -0.193 175.638 175.900 -0.114 0.000 1.067 86 Y CA -0.289 57.809 58.100 -0.003 0.000 1.128 86 Y CB 1.210 39.789 38.460 0.198 0.000 1.200 86 Y HN 0.272 nan 8.280 nan 0.000 0.464 87 F N 1.891 122.141 119.950 0.501 0.000 2.546 87 F HA 0.612 5.140 4.527 0.001 0.000 0.320 87 F C -0.130 175.797 175.800 0.212 0.000 1.076 87 F CA -1.214 57.004 58.000 0.364 0.000 0.928 87 F CB 1.214 40.450 39.000 0.393 0.000 1.189 87 F HN 0.509 nan 8.300 nan 0.000 0.465 88 c N -0.315 118.301 118.600 0.026 0.000 2.397 88 c HA 0.943 5.513 4.570 0.001 0.000 0.343 88 c C -0.401 173.549 174.090 -0.234 0.000 1.188 88 c CA -0.719 55.244 56.329 -0.611 0.000 1.992 88 c CB 0.923 42.736 42.510 -1.161 0.000 2.358 88 c HN 0.776 nan 8.230 nan 0.000 0.518 89 S N 1.174 116.682 115.700 -0.320 0.000 2.546 89 S HA 0.642 5.112 4.470 0.001 0.000 0.274 89 S C -1.184 173.232 174.600 -0.307 0.000 1.121 89 S CA -0.564 57.451 58.200 -0.309 0.000 0.887 89 S CB 1.793 64.759 63.200 -0.391 0.000 1.094 89 S HN 0.929 nan 8.310 nan 0.000 0.474 90 Q N 0.150 119.790 119.800 -0.267 0.000 2.241 90 Q HA 0.738 5.079 4.340 0.001 0.000 0.254 90 Q C -0.294 175.644 176.000 -0.103 0.000 0.917 90 Q CA -0.479 55.210 55.803 -0.190 0.000 0.919 90 Q CB 1.485 30.137 28.738 -0.145 0.000 1.237 90 Q HN 0.368 nan 8.270 nan 0.000 0.434 91 S N 1.668 117.375 115.700 0.012 0.000 2.422 91 S HA 0.326 4.797 4.470 0.001 0.000 0.226 91 S C -0.355 174.281 174.600 0.060 0.000 1.242 91 S CA -0.332 57.892 58.200 0.040 0.000 1.231 91 S CB -0.180 63.120 63.200 0.166 0.000 1.067 91 S HN 0.664 nan 8.310 nan 0.000 0.462 92 S N 0.276 116.070 115.700 0.157 0.000 2.619 92 S HA 0.300 4.771 4.470 0.001 0.000 0.238 92 S C 0.047 174.769 174.600 0.203 0.000 1.068 92 S CA -0.139 58.219 58.200 0.263 0.000 0.926 92 S CB 0.214 63.650 63.200 0.393 0.000 0.864 92 S HN 0.689 nan 8.310 nan 0.000 0.493 93 H N 0.589 119.660 119.070 0.001 0.000 2.538 93 H HA 0.463 5.020 4.556 0.001 0.000 0.353 93 H C -0.994 174.320 175.328 -0.023 0.000 1.109 93 H CA -0.750 55.295 56.048 -0.005 0.000 1.192 93 H CB 1.769 31.532 29.762 0.002 0.000 1.555 93 H HN -0.056 nan 8.280 nan 0.000 0.518 94 V N 4.535 124.498 119.914 0.081 0.000 2.614 94 V HA 0.063 4.184 4.120 0.001 0.000 0.291 94 V C -1.755 174.368 176.094 0.048 0.000 1.049 94 V CA -1.083 61.238 62.300 0.036 0.000 1.038 94 V CB 0.683 32.512 31.823 0.010 0.000 0.980 94 V HN 0.665 nan 8.190 nan 0.000 0.481 95 P HA 0.363 nan 4.420 nan 0.000 0.278 95 P C -2.740 174.557 177.300 -0.006 0.000 1.238 95 P CA -1.800 61.307 63.100 0.012 0.000 0.794 95 P CB 0.106 31.817 31.700 0.018 0.000 0.955 96 P HA 0.065 nan 4.420 nan 0.000 0.265 96 P C -0.254 176.958 177.300 -0.147 0.000 1.193 96 P CA 0.362 63.397 63.100 -0.108 0.000 0.765 96 P CB 0.208 31.825 31.700 -0.138 0.000 0.823 97 T N -0.446 113.985 114.554 -0.205 0.000 2.888 97 T HA 0.730 5.081 4.350 0.001 0.000 0.288 97 T C -0.869 173.679 174.700 -0.254 0.000 1.063 97 T CA -0.646 61.382 62.100 -0.121 0.000 1.010 97 T CB 0.957 69.805 68.868 -0.033 0.000 1.214 97 T HN 0.023 nan 8.240 nan 0.000 0.533 98 F N -0.299 119.646 119.950 -0.008 0.000 2.546 98 F HA 0.693 5.221 4.527 0.001 0.000 0.320 98 F C 1.025 176.855 175.800 0.049 0.000 1.076 98 F CA -0.540 57.467 58.000 0.012 0.000 0.928 98 F CB 2.084 41.059 39.000 -0.041 0.000 1.189 98 F HN 1.022 nan 8.300 nan 0.000 0.465 99 G N 0.228 109.217 108.800 0.316 0.000 2.580 99 G HA2 0.401 4.362 3.960 0.001 0.000 0.278 99 G HA3 0.401 4.362 3.960 0.001 0.000 0.278 99 G C 0.906 176.009 174.900 0.338 0.000 1.212 99 G CA -0.193 45.053 45.100 0.244 0.000 0.939 99 G HN 0.899 nan 8.290 nan 0.000 0.513 100 G N -1.238 107.702 108.800 0.232 0.000 2.403 100 G HA2 0.444 4.405 3.960 0.001 0.000 0.216 100 G HA3 0.444 4.405 3.960 0.001 0.000 0.216 100 G C 0.958 175.989 174.900 0.218 0.000 1.154 100 G CA 1.070 46.299 45.100 0.215 0.000 0.784 100 G HN 2.006 nan 8.290 nan 0.000 0.538 101 G N -2.577 106.297 108.800 0.124 0.000 2.459 101 G HA2 0.327 4.288 3.960 0.001 0.000 0.685 101 G HA3 0.327 4.288 3.960 0.001 0.000 0.685 101 G C -0.812 174.071 174.900 -0.028 0.000 1.303 101 G CA -0.304 44.714 45.100 -0.137 0.000 0.907 101 G HN 0.672 nan 8.290 nan 0.000 0.632 102 T N 1.074 115.614 114.554 -0.023 0.000 3.050 102 T HA 0.468 4.819 4.350 0.001 0.000 0.310 102 T C -0.059 174.689 174.700 0.080 0.000 0.978 102 T CA -0.657 61.477 62.100 0.057 0.000 1.013 102 T CB 1.590 70.523 68.868 0.110 0.000 1.000 102 T HN 0.716 nan 8.240 nan 0.000 0.447 103 K N 3.305 123.736 120.400 0.052 0.000 2.249 103 K HA 0.465 4.785 4.320 0.001 0.000 0.280 103 K C -0.567 176.105 176.600 0.120 0.000 1.033 103 K CA -0.699 55.632 56.287 0.073 0.000 0.946 103 K CB 0.673 33.200 32.500 0.045 0.000 1.005 103 K HN 0.365 nan 8.250 nan 0.000 0.469 104 L N 4.191 125.512 121.223 0.164 0.000 2.312 104 L HA 0.269 4.609 4.340 0.001 0.000 0.281 104 L C -0.431 176.510 176.870 0.118 0.000 1.070 104 L CA 0.476 55.406 54.840 0.151 0.000 0.805 104 L CB 0.939 43.126 42.059 0.214 0.000 1.174 104 L HN 0.814 nan 8.230 nan 0.000 0.434 105 E N 4.504 124.767 120.200 0.106 0.000 2.413 105 E HA 0.399 4.750 4.350 0.001 0.000 0.277 105 E C -1.377 175.267 176.600 0.074 0.000 0.958 105 E CA -0.829 55.635 56.400 0.107 0.000 0.779 105 E CB 1.456 31.262 29.700 0.177 0.000 1.278 105 E HN 0.490 nan 8.360 nan 0.000 0.456 106 I N 1.854 122.435 120.570 0.019 0.000 2.532 106 I HA 0.233 4.404 4.170 0.001 0.000 0.292 106 I C 0.203 176.268 176.117 -0.087 0.000 1.014 106 I CA -0.475 60.802 61.300 -0.039 0.000 1.340 106 I CB 1.135 39.085 38.000 -0.083 0.000 1.422 106 I HN 0.536 nan 8.210 nan 0.000 0.528 107 K N 5.419 125.765 120.400 -0.090 0.000 2.259 107 K HA 0.814 5.135 4.320 0.001 0.000 0.249 107 K C -1.104 175.348 176.600 -0.247 0.000 0.942 107 K CA -0.800 55.410 56.287 -0.129 0.000 0.816 107 K CB 1.984 34.541 32.500 0.095 0.000 1.155 107 K HN 0.622 nan 8.250 nan 0.000 0.428 108 R N 1.051 121.279 120.500 -0.454 0.000 2.781 108 R HA 0.575 4.916 4.340 0.001 0.000 0.268 108 R C -1.324 174.900 176.300 -0.126 0.000 1.047 108 R CA -0.666 55.257 56.100 -0.294 0.000 0.925 108 R CB -0.220 29.869 30.300 -0.351 0.000 1.246 108 R HN 0.669 nan 8.270 nan 0.000 0.456 109 A N 0.674 123.476 122.820 -0.030 0.000 2.561 109 A HA 0.168 4.489 4.320 0.001 0.000 0.234 109 A C -0.459 177.240 177.584 0.193 0.000 1.055 109 A CA 0.180 52.265 52.037 0.079 0.000 0.756 109 A CB -0.350 18.676 19.000 0.043 0.000 0.986 109 A HN 0.579 nan 8.150 nan 0.000 0.505 110 D N 0.554 121.096 120.400 0.236 0.000 2.443 110 D HA 0.405 5.046 4.640 0.001 0.000 0.239 110 D C 0.280 176.724 176.300 0.241 0.000 1.136 110 D CA 1.382 55.556 54.000 0.290 0.000 0.879 110 D CB 1.059 41.976 40.800 0.196 0.000 1.195 110 D HN 0.728 nan 8.370 nan 0.000 0.443 111 A N 0.957 123.961 122.820 0.306 0.000 2.413 111 A HA 0.730 5.051 4.320 0.001 0.000 0.307 111 A C -0.778 176.978 177.584 0.288 0.000 1.087 111 A CA -0.636 51.545 52.037 0.240 0.000 0.750 111 A CB 1.804 20.932 19.000 0.214 0.000 1.296 111 A HN 0.543 nan 8.150 nan 0.000 0.423 112 A N 1.894 124.831 122.820 0.195 0.000 2.320 112 A HA 0.882 5.203 4.320 0.001 0.000 0.334 112 A C -2.714 174.922 177.584 0.086 0.000 1.147 112 A CA -1.899 50.220 52.037 0.137 0.000 0.820 112 A CB 0.594 19.662 19.000 0.114 0.000 1.218 112 A HN 0.596 nan 8.150 nan 0.000 0.482 113 P HA 0.150 nan 4.420 nan 0.000 0.276 113 P C -0.076 177.237 177.300 0.023 0.000 1.253 113 P CA 0.228 63.331 63.100 0.006 0.000 0.766 113 P CB 0.595 32.123 31.700 -0.287 0.000 0.845 114 T N 0.988 115.586 114.554 0.074 0.000 2.855 114 T HA 0.224 4.575 4.350 0.001 0.000 0.290 114 T C 0.255 174.990 174.700 0.060 0.000 0.941 114 T CA -0.602 61.530 62.100 0.054 0.000 1.030 114 T CB -0.274 68.633 68.868 0.065 0.000 0.935 114 T HN 0.258 nan 8.240 nan 0.000 0.564 115 V N 3.654 123.577 119.914 0.015 0.000 2.509 115 V HA 0.679 4.800 4.120 0.001 0.000 0.284 115 V C -0.334 175.754 176.094 -0.009 0.000 1.047 115 V CA -0.196 62.110 62.300 0.009 0.000 0.952 115 V CB 1.430 33.216 31.823 -0.062 0.000 0.988 115 V HN 1.053 nan 8.190 nan 0.000 0.469 116 S N 6.957 122.660 115.700 0.005 0.000 2.536 116 S HA 0.644 5.115 4.470 0.001 0.000 0.287 116 S C -0.618 173.843 174.600 -0.232 0.000 1.101 116 S CA -0.453 57.662 58.200 -0.141 0.000 0.950 116 S CB 1.735 64.853 63.200 -0.137 0.000 1.056 116 S HN 0.942 nan 8.310 nan 0.000 0.481 117 I N 1.555 121.927 120.570 -0.330 0.000 2.693 117 I HA 0.746 4.917 4.170 0.001 0.000 0.303 117 I C -1.944 173.929 176.117 -0.407 0.000 1.025 117 I CA -1.050 60.156 61.300 -0.156 0.000 1.086 117 I CB 1.138 39.168 38.000 0.051 0.000 1.268 117 I HN 0.579 nan 8.210 nan 0.000 0.440 118 F N 5.580 125.462 119.950 -0.114 0.000 2.547 118 F HA 0.590 5.118 4.527 0.001 0.000 0.316 118 F C -2.431 173.152 175.800 -0.361 0.000 1.121 118 F CA -1.882 55.976 58.000 -0.236 0.000 0.911 118 F CB 1.789 40.639 39.000 -0.250 0.000 1.179 118 F HN 0.269 nan 8.300 nan 0.000 0.443 119 P HA 0.340 nan 4.420 nan 0.000 0.278 119 P C -2.695 174.356 177.300 -0.414 0.000 1.266 119 P CA -1.779 60.812 63.100 -0.849 0.000 0.807 119 P CB 0.301 31.146 31.700 -1.426 0.000 1.094 120 P HA -0.002 nan 4.420 nan 0.000 0.262 120 P C 0.116 177.290 177.300 -0.210 0.000 1.199 120 P CA 0.426 63.316 63.100 -0.350 0.000 0.763 120 P CB -0.011 31.371 31.700 -0.531 0.000 0.790 121 S N 2.923 118.528 115.700 -0.159 0.000 2.554 121 S HA -0.037 4.434 4.470 0.001 0.000 0.290 121 S C 1.338 175.890 174.600 -0.080 0.000 1.309 121 S CA 0.288 58.426 58.200 -0.103 0.000 1.047 121 S CB 0.114 63.257 63.200 -0.094 0.000 0.828 121 S HN 0.401 nan 8.310 nan 0.000 0.509 122 S N 3.116 118.788 115.700 -0.047 0.000 2.402 122 S HA -0.099 4.372 4.470 0.001 0.000 0.229 122 S C 1.741 176.325 174.600 -0.027 0.000 1.021 122 S CA 1.037 59.223 58.200 -0.023 0.000 0.974 122 S CB -0.395 62.800 63.200 -0.008 0.000 0.800 122 S HN 0.930 nan 8.310 nan 0.000 0.484 123 E N 1.783 121.962 120.200 -0.034 0.000 2.409 123 E HA -0.175 4.175 4.350 0.001 0.000 0.198 123 E C 1.791 178.370 176.600 -0.035 0.000 1.024 123 E CA 0.682 57.064 56.400 -0.030 0.000 0.861 123 E CB -0.286 29.396 29.700 -0.029 0.000 0.788 123 E HN 0.734 nan 8.360 nan 0.000 0.521 124 Q N 0.702 120.472 119.800 -0.050 0.000 2.226 124 Q HA 0.042 4.383 4.340 0.001 0.000 0.199 124 Q C 2.300 178.271 176.000 -0.049 0.000 0.945 124 Q CA 0.166 55.934 55.803 -0.059 0.000 0.861 124 Q CB 0.063 28.747 28.738 -0.090 0.000 0.953 124 Q HN 0.242 nan 8.270 nan 0.000 0.490 125 L N 0.463 121.661 121.223 -0.043 0.000 2.042 125 L HA -0.187 4.154 4.340 0.001 0.000 0.210 125 L C 2.419 179.291 176.870 0.003 0.000 1.076 125 L CA 1.612 56.447 54.840 -0.008 0.000 0.749 125 L CB -0.685 41.391 42.059 0.027 0.000 0.893 125 L HN 0.231 nan 8.230 nan 0.000 0.432 126 T N -0.841 113.712 114.554 -0.002 0.000 2.836 126 T HA -0.193 4.158 4.350 0.001 0.000 0.268 126 T C 1.689 176.386 174.700 -0.005 0.000 1.080 126 T CA 1.768 63.867 62.100 -0.002 0.000 1.128 126 T CB -0.171 68.693 68.868 -0.007 0.000 0.839 126 T HN 0.559 nan 8.240 nan 0.000 0.507 127 S N -1.430 114.263 115.700 -0.011 0.000 2.559 127 S HA 0.506 4.977 4.470 0.001 0.000 0.226 127 S C 1.491 176.084 174.600 -0.011 0.000 1.030 127 S CA 0.199 58.392 58.200 -0.012 0.000 0.956 127 S CB 1.159 64.348 63.200 -0.019 0.000 0.900 127 S HN 0.612 nan 8.310 nan 0.000 0.510 128 G N 0.244 109.039 108.800 -0.009 0.000 2.198 128 G HA2 0.205 4.166 3.960 0.001 0.000 0.156 128 G HA3 0.205 4.166 3.960 0.001 0.000 0.156 128 G C 0.128 175.020 174.900 -0.013 0.000 1.012 128 G CA -0.301 44.796 45.100 -0.005 0.000 0.692 128 G HN 0.960 nan 8.290 nan 0.000 0.492 129 G N -1.122 107.659 108.800 -0.032 0.000 2.949 129 G HA2 1.007 4.967 3.960 0.001 0.000 0.285 129 G HA3 1.007 4.967 3.960 0.001 0.000 0.285 129 G C -0.806 174.033 174.900 -0.102 0.000 1.395 129 G CA 0.004 45.072 45.100 -0.054 0.000 0.901 129 G HN 1.779 nan 8.290 nan 0.000 0.519 130 A N -0.220 122.503 122.820 -0.162 0.000 2.512 130 A HA 0.655 4.976 4.320 0.001 0.000 0.290 130 A C -0.644 176.758 177.584 -0.304 0.000 1.041 130 A CA -0.374 51.471 52.037 -0.321 0.000 0.911 130 A CB 0.872 19.550 19.000 -0.536 0.000 1.407 130 A HN 1.024 nan 8.150 nan 0.000 0.398 131 S N 1.244 116.778 115.700 -0.276 0.000 2.437 131 S HA 0.597 5.067 4.470 0.001 0.000 0.305 131 S C 0.163 174.600 174.600 -0.272 0.000 1.109 131 S CA -0.564 57.492 58.200 -0.240 0.000 1.099 131 S CB 1.439 64.533 63.200 -0.175 0.000 1.004 131 S HN 0.705 nan 8.310 nan 0.000 0.475 132 V N 3.421 123.162 119.914 -0.289 0.000 2.743 132 V HA 0.551 4.672 4.120 0.001 0.000 0.301 132 V C -0.132 175.895 176.094 -0.111 0.000 1.057 132 V CA -0.509 61.682 62.300 -0.181 0.000 1.006 132 V CB 1.571 33.316 31.823 -0.130 0.000 1.024 132 V HN 0.657 nan 8.190 nan 0.000 0.473 133 V N 2.753 122.702 119.914 0.060 0.000 2.623 133 V HA 0.390 4.511 4.120 0.001 0.000 0.304 133 V C -0.619 175.564 176.094 0.148 0.000 1.054 133 V CA -0.476 61.841 62.300 0.028 0.000 0.882 133 V CB 1.869 33.563 31.823 -0.215 0.000 1.002 133 V HN 1.050 nan 8.190 nan 0.000 0.424 134 c N 6.303 125.029 118.600 0.211 0.000 2.417 134 c HA 0.844 5.415 4.570 0.001 0.000 0.324 134 c C -1.119 173.006 174.090 0.058 0.000 1.240 134 c CA -0.472 55.919 56.329 0.102 0.000 1.632 134 c CB 0.566 43.094 42.510 0.030 0.000 2.241 134 c HN 0.665 nan 8.230 nan 0.000 0.499 135 F N 5.222 125.284 119.950 0.187 0.000 2.482 135 F HA 0.664 5.191 4.527 0.001 0.000 0.331 135 F C -0.233 175.616 175.800 0.081 0.000 1.115 135 F CA -1.097 56.989 58.000 0.145 0.000 0.955 135 F CB 1.545 40.662 39.000 0.195 0.000 1.136 135 F HN 0.305 nan 8.300 nan 0.000 0.452 136 L N 4.310 125.697 121.223 0.273 0.000 2.295 136 L HA 0.428 4.769 4.340 0.001 0.000 0.281 136 L C -0.356 176.684 176.870 0.283 0.000 1.018 136 L CA 0.029 54.952 54.840 0.138 0.000 0.841 136 L CB 0.795 42.842 42.059 -0.020 0.000 1.218 136 L HN 0.555 nan 8.230 nan 0.000 0.424 137 N N 1.955 120.809 118.700 0.256 0.000 2.292 137 N HA 0.359 5.100 4.740 0.001 0.000 0.303 137 N C -0.574 175.099 175.510 0.271 0.000 1.140 137 N CA -1.009 52.194 53.050 0.254 0.000 0.788 137 N CB 1.348 39.923 38.487 0.146 0.000 1.361 137 N HN 0.492 nan 8.380 nan 0.000 0.489 138 N N 0.587 119.406 118.700 0.197 0.000 2.705 138 N HA -0.209 4.532 4.740 0.001 0.000 0.255 138 N C -1.569 174.059 175.510 0.197 0.000 1.008 138 N CA 0.792 53.917 53.050 0.125 0.000 0.742 138 N CB -1.219 37.318 38.487 0.083 0.000 0.906 138 N HN 0.374 nan 8.380 nan 0.000 0.541 139 F N -1.782 118.218 119.950 0.083 0.000 2.538 139 F HA 0.800 5.328 4.527 0.001 0.000 0.325 139 F C -0.420 175.535 175.800 0.259 0.000 1.066 139 F CA -1.514 56.540 58.000 0.090 0.000 0.946 139 F CB 1.223 40.166 39.000 -0.095 0.000 1.199 139 F HN 0.008 nan 8.300 nan 0.000 0.473 140 Y N 2.592 123.078 120.300 0.311 0.000 2.470 140 Y HA 0.701 5.252 4.550 0.001 0.000 0.341 140 Y C -3.179 173.002 175.900 0.469 0.000 1.021 140 Y CA -2.811 55.455 58.100 0.277 0.000 1.025 140 Y CB 2.784 41.293 38.460 0.081 0.000 1.266 140 Y HN 0.483 nan 8.280 nan 0.000 0.448 141 P HA 0.305 nan 4.420 nan 0.000 0.285 141 P C -0.501 176.925 177.300 0.210 0.000 1.280 141 P CA -0.649 62.195 63.100 -0.428 0.000 0.862 141 P CB 1.159 32.410 31.700 -0.748 0.000 1.153 142 K N -0.742 119.721 120.400 0.106 0.000 2.455 142 K HA -0.178 4.143 4.320 0.001 0.000 0.200 142 K C -0.588 176.089 176.600 0.129 0.000 1.045 142 K CA 1.442 57.685 56.287 -0.073 0.000 0.932 142 K CB -0.951 31.226 32.500 -0.539 0.000 0.754 142 K HN 0.420 nan 8.250 nan 0.000 0.486 143 D N 0.573 121.073 120.400 0.166 0.000 2.177 143 D HA 0.548 5.189 4.640 0.001 0.000 0.247 143 D C -1.012 175.467 176.300 0.298 0.000 1.063 143 D CA -0.368 53.724 54.000 0.153 0.000 0.867 143 D CB 1.479 42.304 40.800 0.042 0.000 1.168 143 D HN 0.175 nan 8.370 nan 0.000 0.445 144 I N 1.791 122.513 120.570 0.253 0.000 2.787 144 I HA 0.331 4.502 4.170 0.001 0.000 0.294 144 I C -2.007 174.181 176.117 0.118 0.000 1.365 144 I CA -0.653 60.748 61.300 0.169 0.000 1.029 144 I CB 1.793 39.722 38.000 -0.117 0.000 1.313 144 I HN 0.221 nan 8.210 nan 0.000 0.431 145 N N 5.758 124.495 118.700 0.062 0.000 2.342 145 N HA 0.627 5.367 4.740 0.001 0.000 0.293 145 N C -1.485 174.030 175.510 0.008 0.000 1.026 145 N CA -0.473 52.612 53.050 0.059 0.000 0.857 145 N CB 2.037 40.552 38.487 0.047 0.000 1.256 145 N HN 0.395 nan 8.380 nan 0.000 0.484 146 V N 0.825 120.747 119.914 0.014 0.000 2.326 146 V HA 0.587 4.708 4.120 0.001 0.000 0.281 146 V C 0.156 176.220 176.094 -0.049 0.000 1.015 146 V CA -0.968 61.293 62.300 -0.065 0.000 0.823 146 V CB 0.596 32.368 31.823 -0.086 0.000 1.009 146 V HN 0.508 nan 8.190 nan 0.000 0.436 147 K N 4.018 124.360 120.400 -0.095 0.000 2.185 147 K HA 0.462 4.783 4.320 0.001 0.000 0.271 147 K C -1.299 175.239 176.600 -0.104 0.000 1.013 147 K CA -0.246 56.019 56.287 -0.037 0.000 0.943 147 K CB 0.998 33.477 32.500 -0.034 0.000 0.998 147 K HN 0.809 nan 8.250 nan 0.000 0.468 148 W N 4.095 125.410 121.300 0.026 0.000 2.406 148 W HA 0.298 4.959 4.660 0.001 0.000 0.308 148 W C -0.476 176.056 176.519 0.022 0.000 0.965 148 W CA -0.770 56.597 57.345 0.037 0.000 1.589 148 W CB 0.992 30.486 29.460 0.055 0.000 1.417 148 W HN 0.374 nan 8.180 nan 0.000 0.415 149 K N 3.481 123.977 120.400 0.161 0.000 2.338 149 K HA 0.154 4.474 4.320 0.001 0.000 0.290 149 K C 0.680 177.331 176.600 0.086 0.000 1.069 149 K CA 0.086 56.422 56.287 0.082 0.000 0.941 149 K CB 0.270 32.771 32.500 0.003 0.000 1.023 149 K HN 0.556 nan 8.250 nan 0.000 0.477 150 I N 3.264 123.856 120.570 0.037 0.000 3.941 150 I HA 0.107 4.278 4.170 0.001 0.000 0.335 150 I C -0.506 175.396 176.117 -0.357 0.000 1.402 150 I CA 0.459 61.706 61.300 -0.088 0.000 1.112 150 I CB 0.287 38.330 38.000 0.073 0.000 1.043 150 I HN 0.750 nan 8.210 nan 0.000 0.395 151 D N -0.459 119.755 120.400 -0.310 0.000 3.617 151 D HA 0.211 4.852 4.640 0.001 0.000 0.264 151 D C 0.700 176.835 176.300 -0.275 0.000 1.579 151 D CA 0.872 54.601 54.000 -0.452 0.000 0.817 151 D CB -0.057 40.393 40.800 -0.583 0.000 1.516 151 D HN 0.369 nan 8.370 nan 0.000 0.619 152 G N -0.050 108.635 108.800 -0.192 0.000 3.329 152 G HA2 -0.331 3.630 3.960 0.001 0.000 0.220 152 G HA3 -0.331 3.630 3.960 0.001 0.000 0.220 152 G C 0.856 175.706 174.900 -0.083 0.000 1.358 152 G CA 0.365 45.393 45.100 -0.121 0.000 0.856 152 G HN 0.463 nan 8.290 nan 0.000 0.551 153 S N 0.595 116.247 115.700 -0.079 0.000 2.618 153 S HA 0.501 4.972 4.470 0.001 0.000 0.254 153 S C 0.266 174.861 174.600 -0.007 0.000 1.284 153 S CA 0.527 58.706 58.200 -0.035 0.000 0.975 153 S CB 1.136 64.324 63.200 -0.020 0.000 1.022 153 S HN 0.710 nan 8.310 nan 0.000 0.571 154 E N 0.084 120.299 120.200 0.025 0.000 2.222 154 E HA 0.399 4.750 4.350 0.001 0.000 0.267 154 E C -0.795 175.852 176.600 0.079 0.000 0.884 154 E CA -0.614 55.823 56.400 0.061 0.000 0.764 154 E CB 1.045 30.775 29.700 0.050 0.000 1.169 154 E HN 0.274 nan 8.360 nan 0.000 0.413 155 R N 2.071 122.646 120.500 0.124 0.000 2.664 155 R HA 0.106 4.446 4.340 0.001 0.000 0.286 155 R C 0.301 176.668 176.300 0.110 0.000 0.967 155 R CA -0.183 55.981 56.100 0.106 0.000 0.933 155 R CB 1.598 31.961 30.300 0.106 0.000 1.146 155 R HN 0.695 nan 8.270 nan 0.000 0.468 156 Q N 2.401 122.244 119.800 0.072 0.000 2.263 156 Q HA 0.031 4.372 4.340 0.001 0.000 0.196 156 Q C -0.161 175.865 176.000 0.044 0.000 0.965 156 Q CA 0.927 56.769 55.803 0.065 0.000 0.851 156 Q CB -0.113 28.655 28.738 0.050 0.000 0.948 156 Q HN 0.466 nan 8.270 nan 0.000 0.516 157 N N -0.811 117.902 118.700 0.021 0.000 2.487 157 N HA 0.454 5.195 4.740 0.001 0.000 0.292 157 N C 0.207 175.700 175.510 -0.029 0.000 1.108 157 N CA 0.898 53.950 53.050 0.004 0.000 0.956 157 N CB 1.399 39.889 38.487 0.006 0.000 1.176 157 N HN 0.590 nan 8.380 nan 0.000 0.484 158 G N 0.258 109.037 108.800 -0.035 0.000 2.217 158 G HA2 -0.243 3.718 3.960 0.001 0.000 0.246 158 G HA3 -0.243 3.718 3.960 0.001 0.000 0.246 158 G C 0.104 174.937 174.900 -0.112 0.000 0.990 158 G CA 0.281 45.339 45.100 -0.070 0.000 0.627 158 G HN 0.761 nan 8.290 nan 0.000 0.522 159 V N 1.591 121.445 119.914 -0.099 0.000 2.924 159 V HA 0.682 4.802 4.120 0.001 0.000 0.305 159 V C 0.337 176.413 176.094 -0.029 0.000 1.073 159 V CA 0.131 62.370 62.300 -0.102 0.000 1.098 159 V CB 1.189 33.016 31.823 0.006 0.000 1.000 159 V HN 0.460 nan 8.190 nan 0.000 0.484 160 L N 5.259 126.472 121.223 -0.018 0.000 2.455 160 L HA 0.603 4.944 4.340 0.001 0.000 0.264 160 L C -0.818 176.036 176.870 -0.027 0.000 0.968 160 L CA -0.726 54.112 54.840 -0.004 0.000 0.827 160 L CB 2.268 44.319 42.059 -0.014 0.000 1.317 160 L HN 0.586 nan 8.230 nan 0.000 0.407 161 N N 0.526 119.177 118.700 -0.081 0.000 2.471 161 N HA 0.757 5.498 4.740 0.001 0.000 0.288 161 N C -1.170 174.054 175.510 -0.476 0.000 1.220 161 N CA -0.650 52.205 53.050 -0.325 0.000 0.893 161 N CB 2.128 40.303 38.487 -0.519 0.000 1.256 161 N HN 0.507 nan 8.380 nan 0.000 0.534 162 S N -0.450 114.830 115.700 -0.700 0.000 2.563 162 S HA 0.498 4.969 4.470 0.001 0.000 0.279 162 S C -1.923 172.449 174.600 -0.382 0.000 1.155 162 S CA -0.748 57.241 58.200 -0.353 0.000 0.928 162 S CB 0.375 63.522 63.200 -0.087 0.000 1.107 162 S HN 0.438 nan 8.310 nan 0.000 0.462 163 W N 2.479 123.827 121.300 0.081 0.000 2.655 163 W HA 0.470 5.131 4.660 0.001 0.000 0.358 163 W C 0.475 177.035 176.519 0.068 0.000 1.100 163 W CA -0.842 56.555 57.345 0.087 0.000 1.195 163 W CB 1.610 31.100 29.460 0.050 0.000 1.403 163 W HN 0.765 nan 8.180 nan 0.000 0.589 164 T N -1.846 112.872 114.554 0.272 0.000 2.912 164 T HA 0.200 4.551 4.350 0.001 0.000 0.280 164 T C -0.105 174.735 174.700 0.234 0.000 0.989 164 T CA -0.639 61.574 62.100 0.190 0.000 0.995 164 T CB 2.251 71.192 68.868 0.121 0.000 1.077 164 T HN 0.255 nan 8.240 nan 0.000 0.531 165 D N -0.461 120.048 120.400 0.183 0.000 2.440 165 D HA 0.070 4.711 4.640 0.001 0.000 0.269 165 D C 0.068 176.533 176.300 0.275 0.000 1.249 165 D CA -0.417 53.709 54.000 0.210 0.000 1.055 165 D CB 0.901 41.782 40.800 0.135 0.000 1.104 165 D HN 0.652 nan 8.370 nan 0.000 0.561 166 Q N 1.171 121.144 119.800 0.289 0.000 2.244 166 Q HA -0.058 4.282 4.340 0.001 0.000 0.276 166 Q C -0.404 175.576 176.000 -0.033 0.000 1.122 166 Q CA -0.008 55.821 55.803 0.044 0.000 0.920 166 Q CB 0.313 29.060 28.738 0.014 0.000 1.186 166 Q HN 0.238 nan 8.270 nan 0.000 0.393 167 D N 2.736 123.077 120.400 -0.099 0.000 2.389 167 D HA -0.065 4.576 4.640 0.001 0.000 0.263 167 D C 0.543 176.785 176.300 -0.098 0.000 1.255 167 D CA 0.399 54.353 54.000 -0.077 0.000 0.914 167 D CB 0.911 41.656 40.800 -0.091 0.000 1.116 167 D HN 0.730 nan 8.370 nan 0.000 0.502 168 S N 4.362 120.028 115.700 -0.058 0.000 2.399 168 S HA -0.189 4.282 4.470 0.001 0.000 0.231 168 S C 1.723 176.286 174.600 -0.063 0.000 1.022 168 S CA 0.557 58.724 58.200 -0.055 0.000 0.983 168 S CB 0.046 63.229 63.200 -0.029 0.000 0.803 168 S HN 0.559 nan 8.310 nan 0.000 0.480 169 K N 1.797 122.162 120.400 -0.057 0.000 2.062 169 K HA -0.135 4.186 4.320 0.001 0.000 0.205 169 K C 0.752 177.310 176.600 -0.070 0.000 1.051 169 K CA 1.806 58.061 56.287 -0.052 0.000 0.941 169 K CB -0.157 32.319 32.500 -0.040 0.000 0.719 169 K HN 0.626 nan 8.250 nan 0.000 0.440 170 D N -1.834 118.511 120.400 -0.092 0.000 2.503 170 D HA 0.065 4.705 4.640 0.001 0.000 0.218 170 D C -0.344 175.851 176.300 -0.177 0.000 1.183 170 D CA -0.043 53.891 54.000 -0.111 0.000 0.827 170 D CB 0.495 41.244 40.800 -0.085 0.000 1.034 170 D HN -0.006 nan 8.370 nan 0.000 0.510 171 S N -0.876 114.699 115.700 -0.208 0.000 3.672 171 S HA -0.135 4.336 4.470 0.001 0.000 0.319 171 S C 0.343 174.669 174.600 -0.457 0.000 1.151 171 S CA 1.012 59.026 58.200 -0.310 0.000 0.911 171 S CB -2.426 60.583 63.200 -0.317 0.000 0.939 171 S HN 0.603 nan 8.310 nan 0.000 0.524 172 T N 0.002 114.322 114.554 -0.389 0.000 2.889 172 T HA 0.777 5.128 4.350 0.001 0.000 0.278 172 T C -0.233 174.086 174.700 -0.635 0.000 0.995 172 T CA -0.508 61.341 62.100 -0.418 0.000 0.966 172 T CB 0.625 69.384 68.868 -0.182 0.000 1.237 172 T HN 0.171 nan 8.240 nan 0.000 0.591 173 Y N -0.371 119.760 120.300 -0.281 0.000 2.686 173 Y HA 0.721 5.272 4.550 0.002 0.000 0.330 173 Y C 0.192 175.835 175.900 -0.427 0.000 1.082 173 Y CA -1.151 56.704 58.100 -0.408 0.000 1.158 173 Y CB 1.885 39.947 38.460 -0.663 0.000 1.333 173 Y HN 0.624 nan 8.280 nan 0.000 0.519 174 S N 1.256 116.975 115.700 0.033 0.000 2.537 174 S HA 0.620 5.091 4.470 0.001 0.000 0.271 174 S C -1.543 173.238 174.600 0.302 0.000 1.148 174 S CA -0.851 57.472 58.200 0.205 0.000 0.868 174 S CB 2.057 65.318 63.200 0.102 0.000 1.115 174 S HN 0.455 nan 8.310 nan 0.000 0.461 175 M N 2.687 122.484 119.600 0.329 0.000 2.518 175 M HA 0.582 5.062 4.480 0.001 0.000 0.300 175 M C -1.236 175.104 176.300 0.067 0.000 1.175 175 M CA -0.428 54.918 55.300 0.077 0.000 0.890 175 M CB 2.200 34.877 32.600 0.129 0.000 1.710 175 M HN 0.864 nan 8.290 nan 0.000 0.453 176 S N 2.057 117.752 115.700 -0.009 0.000 2.733 176 S HA 0.706 5.177 4.470 0.001 0.000 0.294 176 S C -0.812 173.846 174.600 0.096 0.000 1.149 176 S CA -0.505 57.822 58.200 0.212 0.000 1.034 176 S CB 1.292 64.717 63.200 0.375 0.000 1.015 176 S HN 0.682 nan 8.310 nan 0.000 0.486 177 S N 2.584 118.386 115.700 0.169 0.000 2.501 177 S HA 0.760 5.231 4.470 0.001 0.000 0.301 177 S C -0.508 174.238 174.600 0.242 0.000 1.096 177 S CA -0.627 57.694 58.200 0.202 0.000 1.063 177 S CB 1.459 64.879 63.200 0.367 0.000 1.042 177 S HN 0.690 nan 8.310 nan 0.000 0.494 178 T N 3.918 118.504 114.554 0.054 0.000 2.892 178 T HA 0.386 4.737 4.350 0.001 0.000 0.311 178 T C -0.518 174.031 174.700 -0.251 0.000 1.033 178 T CA -0.477 61.575 62.100 -0.081 0.000 0.991 178 T CB 0.616 69.446 68.868 -0.062 0.000 0.981 178 T HN 0.712 nan 8.240 nan 0.000 0.457 179 L N 4.245 125.120 121.223 -0.579 0.000 2.349 179 L HA 0.677 5.018 4.340 0.001 0.000 0.275 179 L C -0.317 176.325 176.870 -0.380 0.000 1.115 179 L CA 0.560 54.993 54.840 -0.678 0.000 0.820 179 L CB 0.696 42.020 42.059 -1.225 0.000 1.135 179 L HN 0.551 nan 8.230 nan 0.000 0.445 180 T N 5.835 120.248 114.554 -0.235 0.000 2.879 180 T HA 0.681 5.032 4.350 0.001 0.000 0.290 180 T C -0.604 174.037 174.700 -0.098 0.000 0.993 180 T CA -0.403 61.600 62.100 -0.162 0.000 0.975 180 T CB 1.149 69.942 68.868 -0.124 0.000 0.981 180 T HN 0.444 nan 8.240 nan 0.000 0.439 181 L N 1.658 122.834 121.223 -0.078 0.000 2.301 181 L HA 0.641 4.982 4.340 0.001 0.000 0.264 181 L C 0.635 177.498 176.870 -0.013 0.000 1.016 181 L CA -0.778 54.054 54.840 -0.013 0.000 0.821 181 L CB 1.714 43.816 42.059 0.071 0.000 1.346 181 L HN 0.574 nan 8.230 nan 0.000 0.429 182 T N 0.263 114.822 114.554 0.010 0.000 2.918 182 T HA 0.061 4.412 4.350 0.001 0.000 0.302 182 T C 1.109 175.839 174.700 0.050 0.000 1.045 182 T CA -0.473 61.635 62.100 0.012 0.000 1.114 182 T CB 1.001 69.874 68.868 0.008 0.000 0.965 182 T HN 0.562 nan 8.240 nan 0.000 0.540 183 K N 2.083 122.510 120.400 0.045 0.000 2.032 183 K HA -0.296 4.025 4.320 0.001 0.000 0.218 183 K C 1.727 178.408 176.600 0.136 0.000 1.054 183 K CA 2.645 58.989 56.287 0.095 0.000 0.941 183 K CB -0.470 32.065 32.500 0.059 0.000 0.720 183 K HN 0.776 nan 8.250 nan 0.000 0.449 184 D N 0.285 120.727 120.400 0.070 0.000 2.108 184 D HA -0.242 4.399 4.640 0.001 0.000 0.190 184 D C 1.858 178.180 176.300 0.037 0.000 0.995 184 D CA 2.280 56.306 54.000 0.043 0.000 0.834 184 D CB -0.285 40.527 40.800 0.020 0.000 0.967 184 D HN 0.416 nan 8.370 nan 0.000 0.446 185 E N -1.360 118.859 120.200 0.032 0.000 2.273 185 E HA -0.244 4.107 4.350 0.001 0.000 0.198 185 E C 1.844 178.484 176.600 0.067 0.000 1.002 185 E CA 1.058 57.460 56.400 0.003 0.000 0.828 185 E CB -0.632 29.070 29.700 0.004 0.000 0.747 185 E HN 0.642 nan 8.360 nan 0.000 0.491 186 Y N 1.786 122.095 120.300 0.014 0.000 2.153 186 Y HA -0.017 4.534 4.550 0.001 0.000 0.289 186 Y C 1.646 177.630 175.900 0.141 0.000 1.119 186 Y CA 2.103 60.256 58.100 0.089 0.000 1.116 186 Y CB -0.508 37.965 38.460 0.022 0.000 1.004 186 Y HN 0.212 nan 8.280 nan 0.000 0.501 187 E N 1.331 121.450 120.200 -0.134 0.000 2.515 187 E HA -0.153 4.198 4.350 0.001 0.000 0.201 187 E C 0.470 177.012 176.600 -0.096 0.000 1.071 187 E CA 0.626 56.894 56.400 -0.220 0.000 0.880 187 E CB -0.565 29.089 29.700 -0.077 0.000 0.828 187 E HN 0.622 nan 8.360 nan 0.000 0.540 188 R N 0.893 121.353 120.500 -0.066 0.000 4.141 188 R HA 0.343 4.684 4.340 0.001 0.000 0.281 188 R C -0.482 175.836 176.300 0.030 0.000 1.608 188 R CA -0.151 55.924 56.100 -0.042 0.000 1.426 188 R CB -0.300 29.961 30.300 -0.065 0.000 1.432 188 R HN 0.156 nan 8.270 nan 0.000 0.708 189 H N -1.049 117.979 119.070 -0.071 0.000 3.068 189 H HA 0.090 4.647 4.556 0.001 0.000 0.342 189 H C -0.618 174.644 175.328 -0.111 0.000 1.284 189 H CA -0.907 55.086 56.048 -0.092 0.000 1.181 189 H CB 2.314 32.027 29.762 -0.082 0.000 1.898 189 H HN 0.189 nan 8.280 nan 0.000 0.540 190 N N 0.022 118.610 118.700 -0.186 0.000 2.426 190 N HA 0.000 4.741 4.740 0.001 0.000 0.205 190 N C -0.282 175.102 175.510 -0.209 0.000 1.040 190 N CA 0.774 53.728 53.050 -0.161 0.000 0.990 190 N CB 0.497 38.886 38.487 -0.164 0.000 1.215 190 N HN 0.445 nan 8.380 nan 0.000 0.491 191 S N -1.438 114.045 115.700 -0.362 0.000 2.664 191 S HA 0.545 5.016 4.470 0.001 0.000 0.304 191 S C -1.411 172.859 174.600 -0.550 0.000 1.099 191 S CA -0.684 57.319 58.200 -0.328 0.000 1.003 191 S CB 1.415 64.489 63.200 -0.210 0.000 1.092 191 S HN 0.244 nan 8.310 nan 0.000 0.525 192 Y N -0.283 119.806 120.300 -0.352 0.000 2.421 192 Y HA 0.680 5.231 4.550 0.001 0.000 0.339 192 Y C 0.173 176.077 175.900 0.007 0.000 0.996 192 Y CA -0.592 57.446 58.100 -0.103 0.000 1.046 192 Y CB 2.532 40.944 38.460 -0.080 0.000 1.226 192 Y HN 0.841 nan 8.280 nan 0.000 0.445 193 T N 2.486 117.161 114.554 0.202 0.000 2.991 193 T HA 0.342 4.693 4.350 0.001 0.000 0.303 193 T C -1.222 173.405 174.700 -0.122 0.000 1.015 193 T CA -0.482 61.649 62.100 0.051 0.000 1.007 193 T CB 0.364 69.214 68.868 -0.030 0.000 1.034 193 T HN 0.889 nan 8.240 nan 0.000 0.446 194 c N 4.821 123.139 118.600 -0.471 0.000 2.514 194 c HA 0.703 5.274 4.570 0.001 0.000 0.392 194 c C 0.086 173.868 174.090 -0.513 0.000 1.294 194 c CA -0.149 55.536 56.329 -1.075 0.000 1.957 194 c CB -0.693 41.193 42.510 -1.040 0.000 2.541 194 c HN 0.982 nan 8.230 nan 0.000 0.569 195 E N 3.468 123.405 120.200 -0.439 0.000 2.260 195 E HA 0.596 4.947 4.350 0.001 0.000 0.266 195 E C -1.128 175.347 176.600 -0.208 0.000 0.887 195 E CA -0.322 55.935 56.400 -0.238 0.000 0.777 195 E CB 1.774 31.380 29.700 -0.156 0.000 1.205 195 E HN 0.927 nan 8.360 nan 0.000 0.414 196 A N 3.335 126.055 122.820 -0.166 0.000 2.273 196 A HA 0.504 4.825 4.320 0.001 0.000 0.315 196 A C -0.475 177.061 177.584 -0.080 0.000 1.256 196 A CA -0.477 51.473 52.037 -0.144 0.000 0.851 196 A CB 1.219 20.107 19.000 -0.186 0.000 1.172 196 A HN 0.466 nan 8.150 nan 0.000 0.508 197 T N 3.780 118.309 114.554 -0.042 0.000 2.758 197 T HA 0.573 4.924 4.350 0.001 0.000 0.285 197 T C -0.658 174.080 174.700 0.063 0.000 0.981 197 T CA 0.007 62.107 62.100 0.000 0.000 0.965 197 T CB 0.106 68.970 68.868 -0.007 0.000 0.927 197 T HN 0.741 nan 8.240 nan 0.000 0.448 198 H N 2.194 121.231 119.070 -0.056 0.000 3.123 198 H HA 0.212 4.768 4.556 0.001 0.000 0.346 198 H C 0.563 175.882 175.328 -0.015 0.000 1.138 198 H CA -0.561 55.459 56.048 -0.048 0.000 1.273 198 H CB 1.181 30.881 29.762 -0.103 0.000 1.926 198 H HN 0.474 nan 8.280 nan 0.000 0.524 199 K N 0.931 121.033 120.400 -0.498 0.000 2.128 199 K HA -0.272 4.049 4.320 0.001 0.000 0.220 199 K C 1.582 178.121 176.600 -0.102 0.000 1.049 199 K CA 3.211 59.320 56.287 -0.297 0.000 0.948 199 K CB -0.510 31.793 32.500 -0.329 0.000 0.742 199 K HN 0.766 nan 8.250 nan 0.000 0.465 200 T N -1.518 113.046 114.554 0.017 0.000 3.052 200 T HA -0.045 4.306 4.350 0.001 0.000 0.270 200 T C 0.887 175.639 174.700 0.087 0.000 1.147 200 T CA 0.526 62.699 62.100 0.121 0.000 1.089 200 T CB 0.072 69.093 68.868 0.254 0.000 0.875 200 T HN -0.059 nan 8.240 nan 0.000 0.541 201 S N 1.113 116.853 115.700 0.067 0.000 2.478 201 S HA 0.434 4.904 4.470 0.001 0.000 0.312 201 S C 1.453 176.063 174.600 0.017 0.000 1.094 201 S CA -0.418 57.807 58.200 0.042 0.000 1.081 201 S CB 1.719 64.945 63.200 0.043 0.000 1.007 201 S HN 0.592 nan 8.310 nan 0.000 0.475 202 T N 1.418 115.980 114.554 0.013 0.000 2.622 202 T HA -0.063 4.288 4.350 0.001 0.000 0.266 202 T C 0.815 175.515 174.700 0.000 0.000 1.047 202 T CA 1.251 63.354 62.100 0.005 0.000 1.159 202 T CB -0.389 68.483 68.868 0.005 0.000 0.863 202 T HN 0.621 nan 8.240 nan 0.000 0.422 203 S N 1.066 116.766 115.700 0.000 0.000 2.568 203 S HA 0.677 5.148 4.470 0.001 0.000 0.293 203 S C -3.236 171.359 174.600 -0.008 0.000 1.089 203 S CA -1.892 56.304 58.200 -0.005 0.000 0.945 203 S CB 1.533 64.729 63.200 -0.007 0.000 1.077 203 S HN 0.106 nan 8.310 nan 0.000 0.485 204 P HA 0.099 nan 4.420 nan 0.000 0.264 204 P C -0.683 176.598 177.300 -0.031 0.000 1.179 204 P CA 0.058 63.142 63.100 -0.026 0.000 0.763 204 P CB 0.202 31.880 31.700 -0.036 0.000 0.806 205 I N 3.996 124.542 120.570 -0.041 0.000 2.347 205 I HA 0.355 4.525 4.170 0.001 0.000 0.283 205 I C -0.672 175.398 176.117 -0.078 0.000 1.058 205 I CA -0.733 60.538 61.300 -0.048 0.000 1.202 205 I CB 0.345 38.322 38.000 -0.038 0.000 1.386 205 I HN 0.038 nan 8.210 nan 0.000 0.475 206 V N 7.418 127.287 119.914 -0.074 0.000 2.715 206 V HA 0.692 4.813 4.120 0.001 0.000 0.310 206 V C -1.048 174.996 176.094 -0.083 0.000 1.054 206 V CA -0.309 61.934 62.300 -0.095 0.000 0.928 206 V CB 1.824 33.598 31.823 -0.081 0.000 1.007 206 V HN 0.629 nan 8.190 nan 0.000 0.437 207 K N 3.518 123.858 120.400 -0.101 0.000 2.426 207 K HA 0.773 5.094 4.320 0.001 0.000 0.251 207 K C -1.208 175.377 176.600 -0.026 0.000 0.941 207 K CA -0.510 55.739 56.287 -0.064 0.000 0.808 207 K CB 2.299 34.753 32.500 -0.078 0.000 1.265 207 K HN 0.880 nan 8.250 nan 0.000 0.432 208 S N 0.807 116.524 115.700 0.030 0.000 2.596 208 S HA 0.715 5.185 4.470 0.001 0.000 0.270 208 S C -1.198 173.512 174.600 0.184 0.000 1.155 208 S CA -0.946 57.308 58.200 0.090 0.000 0.827 208 S CB 1.228 64.441 63.200 0.021 0.000 1.130 208 S HN 0.558 nan 8.310 nan 0.000 0.467 209 F N 0.382 120.391 119.950 0.099 0.000 2.675 209 F HA 0.851 5.378 4.527 0.001 0.000 0.324 209 F C -0.577 175.322 175.800 0.164 0.000 1.106 209 F CA -0.714 57.346 58.000 0.100 0.000 0.970 209 F CB 1.222 40.277 39.000 0.091 0.000 1.385 209 F HN 0.731 nan 8.300 nan 0.000 0.489 210 N N 0.181 118.915 118.700 0.057 0.000 3.479 210 N HA 0.553 5.294 4.740 0.001 0.000 0.336 210 N C -1.557 174.055 175.510 0.171 0.000 1.623 210 N CA -0.900 52.100 53.050 -0.083 0.000 0.759 210 N CB 1.771 40.234 38.487 -0.040 0.000 2.016 210 N HN 0.844 nan 8.380 nan 0.000 0.637 211 R N 0.000 120.575 120.500 0.125 0.000 2.786 211 R HA 0.000 4.341 4.340 0.001 0.000 0.208 211 R CA 0.000 56.197 56.100 0.162 0.000 0.921 211 R CB 0.000 30.359 30.300 0.098 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535