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 3q65_1_A DATA FIRST_RESID 0 DATA SEQUENCE MASRILLNNG AKMPILGLGT WKSPPGQVTE AVKVAIDVGY RHIDCAHVYQ DATA SEQUENCE NENEVGVAIQ EKLREQVVKR EELFIVSKLW CTYHEKGLVK GACQKTLSDL DATA SEQUENCE KLDYLDLYLI HWPTGFKPGK EFFPLDESGN VVPSDTNILD TWAAMEELVD DATA SEQUENCE EGLVKAIGIS NFNHLQVEMI LNKPGLKYKP AVNQIECHPY LTQEKLIQYC DATA SEQUENCE QSKGIVVTAY SPLGSPDRPW AKPEDPSLLE DPRIKAIAAK HNKTTAQVLI DATA SEQUENCE RFPMQRNLVV IPKSVTPERI AENFKVFDFE LSSQDMTTLL SYNRNWRVCA DATA SEQUENCE LLSCTSHKDY PFHEEF 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.320 176.300 0.033 0.000 1.140 0 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 0 M CB 0.000 32.589 32.600 -0.018 0.000 1.302 1 A N 2.445 125.273 122.820 0.012 0.000 2.511 1 A HA 0.497 4.804 4.320 -0.023 0.000 0.242 1 A C 1.040 178.650 177.584 0.045 0.000 1.069 1 A CA 0.448 52.492 52.037 0.011 0.000 0.763 1 A CB 0.045 19.041 19.000 -0.007 0.000 1.001 1 A HN 1.366 nan 8.150 nan 0.000 0.498 2 S N 2.074 117.785 115.700 0.017 0.000 2.555 2 S HA 0.079 4.535 4.470 -0.023 0.000 0.230 2 S C 0.724 175.337 174.600 0.021 0.000 0.978 2 S CA 0.394 58.609 58.200 0.026 0.000 0.934 2 S CB -0.091 62.997 63.200 -0.186 0.000 0.766 2 S HN 0.719 nan 8.310 nan 0.000 0.533 3 R N -0.282 120.216 120.500 -0.003 0.000 2.808 3 R HA 0.695 5.022 4.340 -0.023 0.000 0.272 3 R C -1.459 174.819 176.300 -0.036 0.000 0.995 3 R CA -0.729 55.355 56.100 -0.027 0.000 0.917 3 R CB 1.842 32.122 30.300 -0.033 0.000 1.217 3 R HN 0.265 nan 8.270 nan 0.000 0.471 4 I N 2.045 122.577 120.570 -0.063 0.000 2.509 4 I HA 0.321 4.478 4.170 -0.023 0.000 0.293 4 I C -0.785 175.298 176.117 -0.056 0.000 1.020 4 I CA -1.012 60.255 61.300 -0.056 0.000 1.088 4 I CB 1.484 39.448 38.000 -0.059 0.000 1.267 4 I HN 0.497 nan 8.210 nan 0.000 0.430 5 L N 7.854 129.057 121.223 -0.032 0.000 2.410 5 L HA 0.305 4.632 4.340 -0.023 0.000 0.273 5 L C -0.798 176.065 176.870 -0.011 0.000 1.144 5 L CA -0.091 54.739 54.840 -0.016 0.000 0.863 5 L CB 0.606 42.660 42.059 -0.008 0.000 1.140 5 L HN 0.613 nan 8.230 nan 0.000 0.463 6 L N 4.128 125.355 121.223 0.007 0.000 2.387 6 L HA 0.254 4.581 4.340 -0.023 0.000 0.266 6 L C 1.411 178.303 176.870 0.037 0.000 1.059 6 L CA -0.470 54.385 54.840 0.026 0.000 0.801 6 L CB 1.384 43.479 42.059 0.060 0.000 1.223 6 L HN 0.683 nan 8.230 nan 0.000 0.456 7 N N -0.089 118.638 118.700 0.045 0.000 2.521 7 N HA -0.142 4.584 4.740 -0.023 0.000 0.188 7 N C 0.646 176.198 175.510 0.069 0.000 1.146 7 N CA 0.366 53.445 53.050 0.049 0.000 0.893 7 N CB -0.086 38.429 38.487 0.047 0.000 0.975 7 N HN 0.679 nan 8.380 nan 0.000 0.451 8 N N 0.041 118.787 118.700 0.077 0.000 2.353 8 N HA 0.075 4.801 4.740 -0.023 0.000 0.185 8 N C 1.234 176.778 175.510 0.057 0.000 1.098 8 N CA 0.906 54.003 53.050 0.078 0.000 0.872 8 N CB 0.238 38.767 38.487 0.071 0.000 0.970 8 N HN 0.384 nan 8.380 nan 0.000 0.467 9 G N -0.829 108.001 108.800 0.050 0.000 2.232 9 G HA2 -0.153 3.794 3.960 -0.023 0.000 0.226 9 G HA3 -0.153 3.794 3.960 -0.023 0.000 0.226 9 G C 0.222 175.148 174.900 0.045 0.000 0.996 9 G CA 0.121 45.244 45.100 0.038 0.000 0.626 9 G HN 0.778 nan 8.290 nan 0.000 0.509 10 A N 0.427 123.289 122.820 0.070 0.000 2.351 10 A HA 0.666 4.972 4.320 -0.023 0.000 0.257 10 A C 0.390 178.027 177.584 0.087 0.000 1.087 10 A CA 0.145 52.245 52.037 0.104 0.000 0.798 10 A CB 0.425 19.533 19.000 0.180 0.000 1.033 10 A HN 0.351 nan 8.150 nan 0.000 0.488 11 K N 1.364 121.811 120.400 0.078 0.000 2.234 11 K HA 0.381 4.688 4.320 -0.023 0.000 0.277 11 K C -0.727 175.825 176.600 -0.080 0.000 1.038 11 K CA -0.014 56.277 56.287 0.007 0.000 0.888 11 K CB 1.566 34.071 32.500 0.008 0.000 1.091 11 K HN 0.775 nan 8.250 nan 0.000 0.467 12 M N 4.995 124.431 119.600 -0.273 0.000 2.157 12 M HA 0.290 4.757 4.480 -0.023 0.000 0.354 12 M C -2.459 173.611 176.300 -0.384 0.000 1.170 12 M CA -1.952 52.911 55.300 -0.728 0.000 1.060 12 M CB 1.263 33.393 32.600 -0.784 0.000 1.615 12 M HN 0.203 nan 8.290 nan 0.000 0.460 13 P HA 0.055 nan 4.420 nan 0.000 0.271 13 P C 0.435 177.782 177.300 0.078 0.000 1.220 13 P CA 0.024 63.108 63.100 -0.026 0.000 0.768 13 P CB 0.173 31.935 31.700 0.103 0.000 0.848 14 I N 0.628 121.245 120.570 0.078 0.000 3.111 14 I HA 0.083 4.240 4.170 -0.023 0.000 0.272 14 I C 0.141 176.310 176.117 0.087 0.000 1.268 14 I CA 0.907 62.249 61.300 0.070 0.000 1.467 14 I CB -0.110 37.910 38.000 0.034 0.000 1.087 14 I HN 0.090 nan 8.210 nan 0.000 0.467 15 L N 2.244 123.550 121.223 0.139 0.000 2.325 15 L HA 0.839 5.165 4.340 -0.023 0.000 0.281 15 L C -0.119 176.807 176.870 0.092 0.000 1.004 15 L CA -0.316 54.571 54.840 0.078 0.000 0.823 15 L CB 1.239 43.331 42.059 0.055 0.000 1.236 15 L HN 0.117 nan 8.230 nan 0.000 0.415 16 G N 3.882 112.633 108.800 -0.083 0.000 2.533 16 G HA2 0.538 4.484 3.960 -0.023 0.000 0.304 16 G HA3 0.538 4.484 3.960 -0.023 0.000 0.304 16 G C -1.837 173.142 174.900 0.132 0.000 1.263 16 G CA -0.761 44.195 45.100 -0.241 0.000 0.964 16 G HN 0.578 nan 8.290 nan 0.000 0.479 17 L N 1.745 123.092 121.223 0.206 0.000 2.281 17 L HA 0.644 4.970 4.340 -0.023 0.000 0.285 17 L C 0.938 177.850 176.870 0.070 0.000 1.074 17 L CA -0.112 54.783 54.840 0.091 0.000 0.817 17 L CB 0.726 42.719 42.059 -0.110 0.000 1.168 17 L HN 0.594 nan 8.230 nan 0.000 0.434 18 G N 1.969 110.817 108.800 0.081 0.000 2.503 18 G HA2 0.415 4.362 3.960 -0.023 0.000 0.257 18 G HA3 0.415 4.362 3.960 -0.023 0.000 0.257 18 G C 0.429 175.376 174.900 0.077 0.000 1.214 18 G CA 0.304 45.469 45.100 0.107 0.000 0.839 18 G HN 0.793 nan 8.290 nan 0.000 0.559 19 T N -2.715 111.904 114.554 0.108 0.000 3.087 19 T HA 0.059 4.395 4.350 -0.023 0.000 0.283 19 T C 0.062 174.737 174.700 -0.042 0.000 0.956 19 T CA -0.529 61.617 62.100 0.077 0.000 0.894 19 T CB -0.119 68.853 68.868 0.173 0.000 1.160 19 T HN 0.439 nan 8.240 nan 0.000 0.532 20 W N 4.028 125.003 121.300 -0.542 0.000 2.251 20 W HA 0.427 5.085 4.660 -0.003 0.000 0.327 20 W C 0.408 176.690 176.519 -0.396 0.000 1.361 20 W CA -0.403 56.400 57.345 -0.903 0.000 1.234 20 W CB 0.122 28.944 29.460 -1.062 0.000 1.212 20 W HN 0.408 nan 8.180 nan 0.000 0.557 21 K N 2.455 122.515 120.400 -0.566 0.000 3.209 21 K HA -0.198 4.108 4.320 -0.023 0.000 0.289 21 K C -0.050 176.392 176.600 -0.264 0.000 1.191 21 K CA 0.973 56.958 56.287 -0.504 0.000 0.851 21 K CB -2.002 30.027 32.500 -0.785 0.000 1.242 21 K HN 0.364 nan 8.250 nan 0.000 0.480 22 S N 2.037 117.644 115.700 -0.155 0.000 2.400 22 S HA 0.274 4.730 4.470 -0.023 0.000 0.295 22 S C -2.067 172.500 174.600 -0.054 0.000 1.113 22 S CA -1.114 57.032 58.200 -0.089 0.000 1.064 22 S CB 0.733 63.904 63.200 -0.048 0.000 0.990 22 S HN 0.013 nan 8.310 nan 0.000 0.502 23 P HA 0.170 nan 4.420 nan 0.000 0.269 23 P C -1.988 175.303 177.300 -0.014 0.000 1.215 23 P CA -1.364 61.715 63.100 -0.036 0.000 0.780 23 P CB -0.008 31.667 31.700 -0.042 0.000 0.898 24 P HA -0.143 nan 4.420 nan 0.000 0.216 24 P C 1.358 178.660 177.300 0.004 0.000 1.150 24 P CA 1.873 64.979 63.100 0.012 0.000 0.843 24 P CB -0.320 31.392 31.700 0.019 0.000 0.787 25 G N -1.488 107.311 108.800 -0.002 0.000 2.920 25 G HA2 -0.123 3.823 3.960 -0.023 0.000 0.208 25 G HA3 -0.123 3.823 3.960 -0.023 0.000 0.208 25 G C 1.351 176.244 174.900 -0.011 0.000 1.159 25 G CA 0.276 45.374 45.100 -0.005 0.000 0.784 25 G HN 0.289 nan 8.290 nan 0.000 0.535 26 Q N -1.439 118.352 119.800 -0.015 0.000 2.210 26 Q HA 0.254 4.580 4.340 -0.023 0.000 0.252 26 Q C 2.065 178.051 176.000 -0.024 0.000 0.811 26 Q CA -0.153 55.636 55.803 -0.022 0.000 0.953 26 Q CB 0.712 29.431 28.738 -0.031 0.000 1.136 26 Q HN 0.165 nan 8.270 nan 0.000 0.491 27 V N 0.216 120.120 119.914 -0.017 0.000 2.667 27 V HA -0.190 3.916 4.120 -0.023 0.000 0.252 27 V C 1.614 177.700 176.094 -0.013 0.000 1.065 27 V CA 2.240 64.532 62.300 -0.014 0.000 1.083 27 V CB -0.050 31.777 31.823 0.006 0.000 0.692 27 V HN 0.432 nan 8.190 nan 0.000 0.468 28 T N -0.405 114.143 114.554 -0.009 0.000 2.737 28 T HA -0.139 4.198 4.350 -0.023 0.000 0.265 28 T C 1.881 176.570 174.700 -0.019 0.000 1.038 28 T CA 1.460 63.554 62.100 -0.009 0.000 1.144 28 T CB -0.215 68.650 68.868 -0.005 0.000 0.866 28 T HN 0.424 nan 8.240 nan 0.000 0.434 29 E N 0.994 121.181 120.200 -0.022 0.000 2.110 29 E HA -0.055 4.281 4.350 -0.023 0.000 0.193 29 E C 2.494 179.069 176.600 -0.043 0.000 0.988 29 E CA 1.056 57.440 56.400 -0.028 0.000 0.804 29 E CB -0.359 29.326 29.700 -0.025 0.000 0.745 29 E HN 0.457 nan 8.360 nan 0.000 0.458 30 A N 0.690 123.481 122.820 -0.049 0.000 1.883 30 A HA -0.163 4.144 4.320 -0.023 0.000 0.217 30 A C 2.591 180.114 177.584 -0.102 0.000 1.186 30 A CA 1.689 53.681 52.037 -0.076 0.000 0.624 30 A CB -0.738 18.218 19.000 -0.072 0.000 0.822 30 A HN 0.157 nan 8.150 nan 0.000 0.444 31 V N 0.319 120.189 119.914 -0.073 0.000 2.358 31 V HA -0.263 3.843 4.120 -0.023 0.000 0.246 31 V C 2.443 178.498 176.094 -0.066 0.000 1.047 31 V CA 2.264 64.522 62.300 -0.071 0.000 1.035 31 V CB -0.689 31.117 31.823 -0.028 0.000 0.658 31 V HN 0.536 nan 8.190 nan 0.000 0.452 32 K N -0.156 120.215 120.400 -0.048 0.000 2.063 32 K HA -0.141 4.166 4.320 -0.023 0.000 0.208 32 K C 2.081 178.650 176.600 -0.051 0.000 1.048 32 K CA 1.497 57.761 56.287 -0.039 0.000 0.928 32 K CB -0.455 32.029 32.500 -0.028 0.000 0.713 32 K HN 0.366 nan 8.250 nan 0.000 0.442 33 V N 1.479 121.353 119.914 -0.066 0.000 2.358 33 V HA -0.227 3.879 4.120 -0.023 0.000 0.246 33 V C 2.429 178.462 176.094 -0.100 0.000 1.047 33 V CA 1.868 64.127 62.300 -0.069 0.000 1.035 33 V CB -0.711 31.076 31.823 -0.062 0.000 0.658 33 V HN 0.334 nan 8.190 nan 0.000 0.452 34 A N 0.289 123.000 122.820 -0.182 0.000 1.883 34 A HA -0.224 4.082 4.320 -0.023 0.000 0.217 34 A C 2.183 179.731 177.584 -0.061 0.000 1.186 34 A CA 2.216 54.064 52.037 -0.314 0.000 0.624 34 A CB -0.595 18.077 19.000 -0.547 0.000 0.822 34 A HN 0.510 nan 8.150 nan 0.000 0.444 35 I N -0.406 120.138 120.570 -0.043 0.000 2.315 35 I HA -0.209 3.948 4.170 -0.023 0.000 0.248 35 I C 1.815 177.912 176.117 -0.033 0.000 1.117 35 I CA 1.357 62.656 61.300 -0.002 0.000 1.404 35 I CB -0.452 37.549 38.000 0.002 0.000 1.071 35 I HN 0.253 nan 8.210 nan 0.000 0.419 36 D N 0.483 120.856 120.400 -0.046 0.000 2.144 36 D HA -0.119 4.508 4.640 -0.023 0.000 0.200 36 D C 2.353 178.600 176.300 -0.087 0.000 0.978 36 D CA 1.084 55.054 54.000 -0.051 0.000 0.833 36 D CB -0.098 40.680 40.800 -0.037 0.000 0.961 36 D HN 0.119 nan 8.370 nan 0.000 0.470 37 V N -0.488 119.355 119.914 -0.120 0.000 2.548 37 V HA 0.023 4.130 4.120 -0.023 0.000 0.249 37 V C 1.853 177.610 176.094 -0.560 0.000 1.055 37 V CA 1.731 63.895 62.300 -0.227 0.000 1.065 37 V CB 0.171 31.916 31.823 -0.131 0.000 0.681 37 V HN 0.477 nan 8.190 nan 0.000 0.462 38 G N -2.749 105.742 108.800 -0.514 0.000 2.559 38 G HA2 -0.141 3.805 3.960 -0.023 0.000 0.202 38 G HA3 -0.141 3.805 3.960 -0.023 0.000 0.202 38 G C -0.178 174.548 174.900 -0.291 0.000 0.992 38 G CA -0.514 44.256 45.100 -0.550 0.000 0.764 38 G HN 0.306 nan 8.290 nan 0.000 0.525 39 Y N 1.265 121.383 120.300 -0.305 0.000 2.511 39 Y HA 0.506 5.043 4.550 -0.020 0.000 0.332 39 Y C 1.599 177.559 175.900 0.100 0.000 1.177 39 Y CA 0.039 58.187 58.100 0.079 0.000 1.422 39 Y CB 0.703 39.215 38.460 0.087 0.000 1.271 39 Y HN -0.029 nan 8.280 nan 0.000 0.550 40 R N 1.662 122.352 120.500 0.317 0.000 2.596 40 R HA 0.106 4.433 4.340 -0.023 0.000 0.369 40 R C -0.861 175.640 176.300 0.335 0.000 1.042 40 R CA -0.152 56.100 56.100 0.252 0.000 1.120 40 R CB -0.081 30.329 30.300 0.184 0.000 1.353 40 R HN 0.810 nan 8.270 nan 0.000 0.564 41 H N 0.127 119.356 119.070 0.265 0.000 2.840 41 H HA 0.421 4.964 4.556 -0.022 0.000 0.340 41 H C -1.054 174.432 175.328 0.264 0.000 1.004 41 H CA -0.629 55.588 56.048 0.282 0.000 1.288 41 H CB 1.246 31.141 29.762 0.223 0.000 1.607 41 H HN -0.162 nan 8.280 nan 0.000 0.522 42 I N 4.288 125.180 120.570 0.537 0.000 2.466 42 I HA 0.141 4.298 4.170 -0.023 0.000 0.289 42 I C -0.486 175.858 176.117 0.379 0.000 1.026 42 I CA -0.537 60.961 61.300 0.330 0.000 1.078 42 I CB 1.531 39.641 38.000 0.183 0.000 1.249 42 I HN 0.739 nan 8.210 nan 0.000 0.429 43 D N 5.148 125.717 120.400 0.282 0.000 2.233 43 D HA 0.623 5.249 4.640 -0.023 0.000 0.240 43 D C -0.886 175.569 176.300 0.258 0.000 1.074 43 D CA 0.073 54.241 54.000 0.281 0.000 0.838 43 D CB 1.184 42.131 40.800 0.243 0.000 1.124 43 D HN 0.559 nan 8.370 nan 0.000 0.475 44 C N 2.617 122.037 119.300 0.201 0.000 3.213 44 C HA 1.060 5.506 4.460 -0.023 0.000 0.319 44 C C -0.614 174.312 174.990 -0.108 0.000 1.386 44 C CA -0.645 58.470 59.018 0.162 0.000 1.494 44 C CB 0.941 28.746 27.740 0.107 0.000 1.905 44 C HN 0.831 nan 8.230 nan 0.000 0.456 45 A N -0.894 121.733 122.820 -0.321 0.000 2.594 45 A HA 0.592 4.898 4.320 -0.023 0.000 0.296 45 A C -0.031 177.393 177.584 -0.266 0.000 1.056 45 A CA -0.160 51.578 52.037 -0.499 0.000 0.693 45 A CB 0.109 18.426 19.000 -1.139 0.000 1.278 45 A HN 1.120 nan 8.150 nan 0.000 0.408 46 H N 1.213 120.207 119.070 -0.128 0.000 2.319 46 H HA -0.137 4.408 4.556 -0.017 0.000 0.297 46 H C 1.732 176.981 175.328 -0.133 0.000 1.097 46 H CA 3.303 59.341 56.048 -0.016 0.000 1.285 46 H CB 0.155 29.993 29.762 0.127 0.000 1.368 46 H HN 0.539 nan 8.280 nan 0.000 0.495 47 V N 0.299 119.959 119.914 -0.424 0.000 2.720 47 V HA -0.236 3.871 4.120 -0.023 0.000 0.256 47 V C 1.374 177.148 176.094 -0.535 0.000 1.082 47 V CA 1.600 63.329 62.300 -0.952 0.000 1.101 47 V CB -0.802 30.209 31.823 -1.353 0.000 0.693 47 V HN 0.527 nan 8.190 nan 0.000 0.479 48 Y N 0.115 120.272 120.300 -0.239 0.000 2.616 48 Y HA 0.125 4.663 4.550 -0.020 0.000 0.296 48 Y C 1.714 177.570 175.900 -0.074 0.000 1.154 48 Y CA -0.216 57.856 58.100 -0.047 0.000 1.325 48 Y CB -1.129 37.391 38.460 0.100 0.000 1.007 48 Y HN 0.461 nan 8.280 nan 0.000 0.542 49 Q N 0.476 120.262 119.800 -0.022 0.000 2.475 49 Q HA -0.286 4.040 4.340 -0.023 0.000 0.280 49 Q C 0.018 176.053 176.000 0.058 0.000 1.234 49 Q CA 0.978 56.773 55.803 -0.014 0.000 0.873 49 Q CB -2.146 26.579 28.738 -0.022 0.000 1.256 49 Q HN 0.905 nan 8.270 nan 0.000 0.475 50 N N -2.775 115.979 118.700 0.090 0.000 2.193 50 N HA 0.115 4.841 4.740 -0.023 0.000 0.236 50 N C 0.414 175.976 175.510 0.086 0.000 1.347 50 N CA -0.404 52.697 53.050 0.086 0.000 0.812 50 N CB 0.516 39.057 38.487 0.091 0.000 1.297 50 N HN 0.096 nan 8.380 nan 0.000 0.499 51 E N 1.307 121.561 120.200 0.090 0.000 2.106 51 E HA -0.176 4.161 4.350 -0.023 0.000 0.192 51 E C 1.310 177.942 176.600 0.054 0.000 0.984 51 E CA 0.901 57.348 56.400 0.078 0.000 0.806 51 E CB -0.041 29.711 29.700 0.086 0.000 0.750 51 E HN 0.333 nan 8.360 nan 0.000 0.458 52 N N 1.383 120.116 118.700 0.054 0.000 2.060 52 N HA -0.236 4.491 4.740 -0.023 0.000 0.195 52 N C 1.504 177.030 175.510 0.028 0.000 1.028 52 N CA 1.812 54.885 53.050 0.037 0.000 0.861 52 N CB 0.009 38.520 38.487 0.041 0.000 1.029 52 N HN 0.047 nan 8.380 nan 0.000 0.428 53 E N -0.815 119.404 120.200 0.033 0.000 2.152 53 E HA -0.015 4.322 4.350 -0.023 0.000 0.192 53 E C 2.052 178.665 176.600 0.021 0.000 0.983 53 E CA 0.524 56.939 56.400 0.024 0.000 0.818 53 E CB -0.104 29.612 29.700 0.026 0.000 0.758 53 E HN 0.158 nan 8.360 nan 0.000 0.467 54 V N 0.452 120.385 119.914 0.032 0.000 2.295 54 V HA -0.204 3.902 4.120 -0.023 0.000 0.246 54 V C 2.259 178.361 176.094 0.013 0.000 1.049 54 V CA 2.011 64.328 62.300 0.028 0.000 1.024 54 V CB -1.102 30.750 31.823 0.049 0.000 0.648 54 V HN 0.440 nan 8.190 nan 0.000 0.447 55 G N -0.082 108.724 108.800 0.010 0.000 2.476 55 G HA2 -0.243 3.703 3.960 -0.023 0.000 0.218 55 G HA3 -0.243 3.703 3.960 -0.023 0.000 0.218 55 G C 1.698 176.594 174.900 -0.006 0.000 1.164 55 G CA 1.330 46.427 45.100 -0.005 0.000 0.768 55 G HN 0.365 nan 8.290 nan 0.000 0.560 56 V N 1.628 121.542 119.914 -0.000 0.000 2.282 56 V HA -0.223 3.884 4.120 -0.023 0.000 0.249 56 V C 3.355 179.446 176.094 -0.005 0.000 1.057 56 V CA 2.322 64.621 62.300 -0.002 0.000 1.032 56 V CB -1.007 30.817 31.823 0.002 0.000 0.645 56 V HN 0.513 nan 8.190 nan 0.000 0.447 57 A N -0.362 122.455 122.820 -0.004 0.000 1.902 57 A HA -0.172 4.135 4.320 -0.023 0.000 0.217 57 A C 2.171 179.750 177.584 -0.008 0.000 1.181 57 A CA 2.002 54.035 52.037 -0.007 0.000 0.623 57 A CB -0.543 18.451 19.000 -0.009 0.000 0.818 57 A HN 0.521 nan 8.150 nan 0.000 0.443 58 I N -0.723 119.843 120.570 -0.008 0.000 2.179 58 I HA -0.321 3.836 4.170 -0.023 0.000 0.242 58 I C 2.823 178.932 176.117 -0.014 0.000 1.088 58 I CA 1.896 63.190 61.300 -0.011 0.000 1.357 58 I CB -0.423 37.565 38.000 -0.020 0.000 1.051 58 I HN 0.532 nan 8.210 nan 0.000 0.409 59 Q N 1.147 120.937 119.800 -0.016 0.000 2.096 59 Q HA -0.273 4.054 4.340 -0.023 0.000 0.204 59 Q C 2.063 178.057 176.000 -0.010 0.000 0.982 59 Q CA 1.902 57.696 55.803 -0.015 0.000 0.850 59 Q CB -0.027 28.702 28.738 -0.015 0.000 0.901 59 Q HN 0.497 nan 8.270 nan 0.000 0.422 60 E N -0.156 120.039 120.200 -0.008 0.000 2.058 60 E HA -0.201 4.135 4.350 -0.023 0.000 0.194 60 E C 2.086 178.682 176.600 -0.006 0.000 0.997 60 E CA 1.150 57.546 56.400 -0.007 0.000 0.801 60 E CB 0.087 29.782 29.700 -0.007 0.000 0.746 60 E HN 0.213 nan 8.360 nan 0.000 0.450 61 K N 0.476 120.872 120.400 -0.006 0.000 2.155 61 K HA -0.043 4.264 4.320 -0.023 0.000 0.203 61 K C 2.250 178.849 176.600 -0.002 0.000 1.052 61 K CA 0.499 56.784 56.287 -0.004 0.000 0.948 61 K CB -0.200 32.298 32.500 -0.003 0.000 0.728 61 K HN 0.188 nan 8.250 nan 0.000 0.448 62 L N 0.461 121.682 121.223 -0.003 0.000 2.017 62 L HA -0.171 4.155 4.340 -0.023 0.000 0.208 62 L C 2.539 179.408 176.870 -0.001 0.000 1.073 62 L CA 1.419 56.258 54.840 -0.002 0.000 0.745 62 L CB -0.346 41.709 42.059 -0.006 0.000 0.894 62 L HN 0.131 nan 8.230 nan 0.000 0.432 63 R N 0.066 120.564 120.500 -0.003 0.000 2.115 63 R HA -0.129 4.198 4.340 -0.023 0.000 0.230 63 R C 1.937 178.236 176.300 -0.001 0.000 1.111 63 R CA 1.125 57.224 56.100 -0.002 0.000 0.976 63 R CB -0.217 30.081 30.300 -0.003 0.000 0.870 63 R HN 0.494 nan 8.270 nan 0.000 0.445 64 E N 0.873 121.071 120.200 -0.002 0.000 2.478 64 E HA -0.123 4.214 4.350 -0.023 0.000 0.198 64 E C 0.026 176.626 176.600 -0.000 0.000 1.046 64 E CA 0.127 56.526 56.400 -0.002 0.000 0.870 64 E CB 0.058 29.757 29.700 -0.003 0.000 0.818 64 E HN 0.270 nan 8.360 nan 0.000 0.527 65 Q N -0.790 119.010 119.800 0.001 0.000 2.494 65 Q HA -0.209 4.117 4.340 -0.023 0.000 0.272 65 Q C 1.036 177.038 176.000 0.004 0.000 1.145 65 Q CA 0.345 56.150 55.803 0.003 0.000 0.943 65 Q CB -1.996 26.744 28.738 0.003 0.000 1.338 65 Q HN 0.220 nan 8.270 nan 0.000 0.492 66 V N -0.747 119.168 119.914 0.002 0.000 2.379 66 V HA -0.093 4.013 4.120 -0.023 0.000 0.245 66 V C 1.109 177.207 176.094 0.007 0.000 1.044 66 V CA 1.786 64.088 62.300 0.002 0.000 1.036 66 V CB 0.341 32.163 31.823 -0.002 0.000 0.664 66 V HN 0.411 nan 8.190 nan 0.000 0.453 67 V N -2.902 117.018 119.914 0.010 0.000 3.001 67 V HA 0.575 4.681 4.120 -0.023 0.000 0.314 67 V C -0.660 175.446 176.094 0.019 0.000 1.099 67 V CA -1.418 60.893 62.300 0.018 0.000 0.989 67 V CB 1.958 33.797 31.823 0.026 0.000 1.040 67 V HN 0.115 nan 8.190 nan 0.000 0.434 68 K N 0.751 121.167 120.400 0.025 0.000 2.098 68 K HA 0.453 4.760 4.320 -0.023 0.000 0.261 68 K C 0.806 177.428 176.600 0.037 0.000 0.987 68 K CA -0.755 55.549 56.287 0.029 0.000 0.916 68 K CB 1.668 34.186 32.500 0.031 0.000 1.039 68 K HN 0.759 nan 8.250 nan 0.000 0.455 69 R N 2.293 122.815 120.500 0.036 0.000 2.105 69 R HA -0.174 4.153 4.340 -0.023 0.000 0.239 69 R C 1.637 177.985 176.300 0.080 0.000 1.135 69 R CA 2.064 58.184 56.100 0.034 0.000 0.967 69 R CB -0.149 30.171 30.300 0.033 0.000 0.861 69 R HN 0.745 nan 8.270 nan 0.000 0.442 70 E N 0.450 120.714 120.200 0.108 0.000 2.409 70 E HA -0.186 4.150 4.350 -0.023 0.000 0.198 70 E C 0.856 177.519 176.600 0.105 0.000 1.024 70 E CA 1.204 57.679 56.400 0.127 0.000 0.861 70 E CB -0.116 29.636 29.700 0.087 0.000 0.788 70 E HN 0.621 nan 8.360 nan 0.000 0.521 71 E N 0.628 120.879 120.200 0.085 0.000 2.299 71 E HA 0.132 4.468 4.350 -0.023 0.000 0.193 71 E C 0.539 177.207 176.600 0.114 0.000 0.998 71 E CA 0.016 56.468 56.400 0.088 0.000 0.851 71 E CB 0.229 29.968 29.700 0.065 0.000 0.795 71 E HN 0.229 nan 8.360 nan 0.000 0.492 72 L N 0.893 122.177 121.223 0.101 0.000 2.375 72 L HA 0.301 4.627 4.340 -0.023 0.000 0.271 72 L C -0.462 176.493 176.870 0.141 0.000 1.107 72 L CA -0.633 54.277 54.840 0.116 0.000 0.806 72 L CB 0.644 42.736 42.059 0.055 0.000 1.146 72 L HN -0.038 nan 8.230 nan 0.000 0.447 73 F N 4.101 124.066 119.950 0.024 0.000 2.403 73 F HA 0.520 5.033 4.527 -0.024 0.000 0.355 73 F C -0.607 175.171 175.800 -0.036 0.000 1.119 73 F CA -0.621 57.359 58.000 -0.033 0.000 1.007 73 F CB 0.815 39.749 39.000 -0.109 0.000 1.194 73 F HN 0.097 nan 8.300 nan 0.000 0.443 74 I N 7.378 127.809 120.570 -0.232 0.000 2.406 74 I HA 0.418 4.575 4.170 -0.023 0.000 0.290 74 I C -0.793 175.252 176.117 -0.121 0.000 0.999 74 I CA -0.896 60.353 61.300 -0.085 0.000 1.124 74 I CB 1.462 39.381 38.000 -0.134 0.000 1.289 74 I HN 0.180 nan 8.210 nan 0.000 0.441 75 V N 4.936 124.886 119.914 0.060 0.000 2.555 75 V HA 0.695 4.801 4.120 -0.023 0.000 0.302 75 V C 0.096 176.244 176.094 0.090 0.000 1.038 75 V CA -0.371 61.985 62.300 0.093 0.000 0.887 75 V CB 1.958 33.921 31.823 0.234 0.000 0.991 75 V HN 0.883 nan 8.190 nan 0.000 0.434 76 S N 3.167 118.931 115.700 0.107 0.000 2.794 76 S HA 0.787 5.243 4.470 -0.023 0.000 0.299 76 S C -1.525 173.091 174.600 0.025 0.000 1.179 76 S CA -0.820 57.440 58.200 0.099 0.000 0.838 76 S CB 2.062 65.361 63.200 0.164 0.000 1.206 76 S HN 0.737 nan 8.310 nan 0.000 0.523 77 K N 1.211 121.555 120.400 -0.092 0.000 2.501 77 K HA 0.449 4.756 4.320 -0.023 0.000 0.252 77 K C -1.649 174.824 176.600 -0.212 0.000 0.934 77 K CA -0.692 55.389 56.287 -0.344 0.000 0.797 77 K CB 2.012 34.187 32.500 -0.542 0.000 1.270 77 K HN 0.431 nan 8.250 nan 0.000 0.431 78 L N 3.511 124.462 121.223 -0.453 0.000 2.369 78 L HA 0.244 4.571 4.340 -0.023 0.000 0.279 78 L C -0.294 176.742 176.870 0.277 0.000 1.108 78 L CA -0.009 54.786 54.840 -0.076 0.000 0.852 78 L CB 0.245 42.161 42.059 -0.238 0.000 1.169 78 L HN 0.664 nan 8.230 nan 0.000 0.452 79 W N 5.889 127.362 121.300 0.288 0.000 2.126 79 W HA 0.084 4.737 4.660 -0.011 0.000 0.346 79 W C 0.855 177.499 176.519 0.209 0.000 1.279 79 W CA -0.869 56.656 57.345 0.300 0.000 1.259 79 W CB 1.238 30.959 29.460 0.435 0.000 1.133 79 W HN 0.705 nan 8.180 nan 0.000 0.592 80 C N 1.418 119.894 119.300 -1.373 0.000 2.409 80 C HA -0.206 4.241 4.460 -0.023 0.000 0.284 80 C C 2.478 176.968 174.990 -0.832 0.000 1.354 80 C CA 1.750 59.885 59.018 -1.472 0.000 1.787 80 C CB -1.974 24.098 27.740 -2.780 0.000 1.900 80 C HN 0.746 nan 8.230 nan 0.000 0.520 81 T N -3.448 110.842 114.554 -0.440 0.000 3.148 81 T HA -0.000 4.336 4.350 -0.023 0.000 0.253 81 T C 0.580 175.084 174.700 -0.327 0.000 1.134 81 T CA 0.788 62.736 62.100 -0.254 0.000 1.051 81 T CB -0.495 68.259 68.868 -0.190 0.000 0.959 81 T HN 0.620 nan 8.240 nan 0.000 0.525 82 Y N -0.494 119.864 120.300 0.096 0.000 2.706 82 Y HA 0.419 4.954 4.550 -0.025 0.000 0.255 82 Y C 1.760 177.762 175.900 0.170 0.000 1.163 82 Y CA -1.396 56.784 58.100 0.134 0.000 1.174 82 Y CB -0.283 38.267 38.460 0.150 0.000 1.200 82 Y HN 0.386 nan 8.280 nan 0.000 0.544 83 H N 0.097 119.212 119.070 0.076 0.000 2.491 83 H HA -0.031 4.511 4.556 -0.022 0.000 0.290 83 H C 0.309 175.679 175.328 0.071 0.000 1.050 83 H CA 0.350 56.431 56.048 0.054 0.000 1.309 83 H CB 0.480 30.242 29.762 0.001 0.000 1.392 83 H HN 0.377 nan 8.280 nan 0.000 0.554 84 E N 1.588 121.901 120.200 0.188 0.000 2.452 84 E HA -0.093 4.243 4.350 -0.023 0.000 0.261 84 E C 1.079 177.743 176.600 0.107 0.000 0.987 84 E CA 0.010 56.485 56.400 0.124 0.000 0.926 84 E CB 1.041 30.798 29.700 0.095 0.000 0.934 84 E HN 0.295 nan 8.360 nan 0.000 0.452 85 K N 2.514 122.962 120.400 0.079 0.000 2.044 85 K HA -0.169 4.138 4.320 -0.023 0.000 0.210 85 K C 1.800 178.432 176.600 0.054 0.000 1.049 85 K CA 1.656 57.978 56.287 0.058 0.000 0.927 85 K CB -0.232 32.297 32.500 0.047 0.000 0.713 85 K HN 0.649 nan 8.250 nan 0.000 0.443 86 G N 0.022 108.855 108.800 0.055 0.000 2.679 86 G HA2 -0.075 3.871 3.960 -0.023 0.000 0.212 86 G HA3 -0.075 3.871 3.960 -0.023 0.000 0.212 86 G C 1.116 176.054 174.900 0.063 0.000 1.137 86 G CA 0.180 45.308 45.100 0.048 0.000 0.787 86 G HN 0.210 nan 8.290 nan 0.000 0.534 87 L N 0.002 121.285 121.223 0.099 0.000 2.590 87 L HA 0.140 4.466 4.340 -0.023 0.000 0.227 87 L C 2.439 179.385 176.870 0.126 0.000 1.099 87 L CA -0.199 54.730 54.840 0.148 0.000 0.872 87 L CB 0.331 42.539 42.059 0.249 0.000 1.088 87 L HN 0.019 nan 8.230 nan 0.000 0.479 88 V N 0.486 120.456 119.914 0.092 0.000 2.307 88 V HA -0.290 3.816 4.120 -0.023 0.000 0.245 88 V C 2.566 178.670 176.094 0.017 0.000 1.045 88 V CA 1.912 64.259 62.300 0.078 0.000 1.024 88 V CB -0.402 31.456 31.823 0.059 0.000 0.651 88 V HN 0.433 nan 8.190 nan 0.000 0.449 89 K N 0.330 120.720 120.400 -0.016 0.000 2.026 89 K HA -0.152 4.154 4.320 -0.023 0.000 0.208 89 K C 2.208 178.752 176.600 -0.092 0.000 1.048 89 K CA 1.689 57.937 56.287 -0.065 0.000 0.929 89 K CB -0.738 31.729 32.500 -0.055 0.000 0.713 89 K HN 0.462 nan 8.250 nan 0.000 0.439 90 G N 0.539 109.301 108.800 -0.064 0.000 2.513 90 G HA2 -0.342 3.605 3.960 -0.023 0.000 0.219 90 G HA3 -0.342 3.605 3.960 -0.023 0.000 0.219 90 G C 1.573 176.362 174.900 -0.185 0.000 1.160 90 G CA 1.245 46.292 45.100 -0.088 0.000 0.767 90 G HN 0.483 nan 8.290 nan 0.000 0.571 91 A N -0.347 122.322 122.820 -0.252 0.000 1.902 91 A HA -0.106 4.200 4.320 -0.023 0.000 0.217 91 A C 2.620 180.032 177.584 -0.286 0.000 1.181 91 A CA 1.889 53.649 52.037 -0.462 0.000 0.623 91 A CB -1.218 17.490 19.000 -0.487 0.000 0.818 91 A HN 0.548 nan 8.150 nan 0.000 0.443 92 C N -0.610 118.557 119.300 -0.221 0.000 2.429 92 C HA -0.125 4.321 4.460 -0.023 0.000 0.277 92 C C 2.807 177.606 174.990 -0.318 0.000 1.262 92 C CA 1.601 60.369 59.018 -0.415 0.000 1.733 92 C CB -1.424 25.984 27.740 -0.553 0.000 2.010 92 C HN 0.687 nan 8.230 nan 0.000 0.483 93 Q N 0.181 119.843 119.800 -0.230 0.000 2.119 93 Q HA -0.200 4.126 4.340 -0.023 0.000 0.201 93 Q C 2.208 178.120 176.000 -0.147 0.000 0.972 93 Q CA 1.715 57.416 55.803 -0.170 0.000 0.847 93 Q CB -0.208 28.454 28.738 -0.126 0.000 0.903 93 Q HN 0.554 nan 8.270 nan 0.000 0.433 94 K N 0.547 120.846 120.400 -0.168 0.000 2.063 94 K HA -0.132 4.175 4.320 -0.023 0.000 0.208 94 K C 1.884 178.417 176.600 -0.111 0.000 1.048 94 K CA 1.977 58.178 56.287 -0.143 0.000 0.928 94 K CB -0.609 31.765 32.500 -0.210 0.000 0.713 94 K HN 0.039 nan 8.250 nan 0.000 0.442 95 T N 1.097 115.566 114.554 -0.141 0.000 2.777 95 T HA -0.024 4.312 4.350 -0.023 0.000 0.266 95 T C 1.716 176.363 174.700 -0.088 0.000 1.040 95 T CA 1.391 63.447 62.100 -0.074 0.000 1.141 95 T CB -0.184 68.657 68.868 -0.046 0.000 0.868 95 T HN 0.125 nan 8.240 nan 0.000 0.444 96 L N 0.804 121.943 121.223 -0.141 0.000 2.042 96 L HA -0.127 4.199 4.340 -0.023 0.000 0.210 96 L C 2.852 179.669 176.870 -0.089 0.000 1.076 96 L CA 1.239 55.999 54.840 -0.132 0.000 0.749 96 L CB -0.571 41.397 42.059 -0.153 0.000 0.893 96 L HN 0.282 nan 8.230 nan 0.000 0.432 97 S N -0.348 115.307 115.700 -0.076 0.000 2.356 97 S HA -0.213 4.244 4.470 -0.023 0.000 0.223 97 S C 1.668 176.251 174.600 -0.028 0.000 1.032 97 S CA 1.739 59.910 58.200 -0.048 0.000 1.005 97 S CB -0.224 62.950 63.200 -0.042 0.000 0.867 97 S HN 0.403 nan 8.310 nan 0.000 0.449 98 D N 1.245 121.637 120.400 -0.014 0.000 2.117 98 D HA -0.021 4.605 4.640 -0.023 0.000 0.197 98 D C 1.869 178.169 176.300 -0.001 0.000 0.987 98 D CA 0.966 54.973 54.000 0.011 0.000 0.829 98 D CB -0.424 40.404 40.800 0.046 0.000 0.961 98 D HN 0.405 nan 8.370 nan 0.000 0.460 99 L N 0.008 121.219 121.223 -0.019 0.000 2.376 99 L HA -0.009 4.317 4.340 -0.023 0.000 0.219 99 L C 0.489 177.330 176.870 -0.048 0.000 1.133 99 L CA 0.415 55.236 54.840 -0.032 0.000 0.816 99 L CB -0.288 41.739 42.059 -0.054 0.000 0.933 99 L HN 0.020 nan 8.230 nan 0.000 0.449 100 K N 0.057 120.428 120.400 -0.049 0.000 3.167 100 K HA -0.169 4.137 4.320 -0.023 0.000 0.272 100 K C -0.533 176.024 176.600 -0.071 0.000 1.137 100 K CA 0.398 56.656 56.287 -0.049 0.000 0.800 100 K CB -2.023 30.456 32.500 -0.034 0.000 1.253 100 K HN 0.259 nan 8.250 nan 0.000 0.497 101 L N -0.159 121.003 121.223 -0.100 0.000 2.322 101 L HA 0.292 4.619 4.340 -0.023 0.000 0.269 101 L C 1.141 177.941 176.870 -0.116 0.000 1.012 101 L CA -0.755 53.997 54.840 -0.147 0.000 0.815 101 L CB 1.369 43.284 42.059 -0.240 0.000 1.295 101 L HN 0.092 nan 8.230 nan 0.000 0.438 102 D N -1.305 119.045 120.400 -0.084 0.000 2.346 102 D HA 0.037 4.664 4.640 -0.023 0.000 0.206 102 D C -0.408 175.929 176.300 0.062 0.000 1.001 102 D CA 0.435 54.435 54.000 0.000 0.000 0.871 102 D CB 0.070 40.904 40.800 0.058 0.000 0.943 102 D HN 0.412 nan 8.370 nan 0.000 0.518 103 Y N -1.758 118.473 120.300 -0.116 0.000 2.597 103 Y HA 0.601 5.138 4.550 -0.021 0.000 0.340 103 Y C -1.802 173.998 175.900 -0.167 0.000 1.097 103 Y CA -1.875 56.137 58.100 -0.148 0.000 1.037 103 Y CB 0.836 39.213 38.460 -0.138 0.000 1.305 103 Y HN -0.275 nan 8.280 nan 0.000 0.463 104 L N 2.962 124.113 121.223 -0.120 0.000 2.325 104 L HA 0.381 4.708 4.340 -0.023 0.000 0.278 104 L C 0.700 177.506 176.870 -0.106 0.000 1.023 104 L CA -0.229 54.490 54.840 -0.202 0.000 0.811 104 L CB 1.397 43.346 42.059 -0.183 0.000 1.249 104 L HN 0.922 nan 8.230 nan 0.000 0.431 105 D N 1.599 121.818 120.400 -0.303 0.000 2.234 105 D HA 0.020 4.647 4.640 -0.023 0.000 0.205 105 D C -0.030 176.018 176.300 -0.419 0.000 0.962 105 D CA 1.041 54.744 54.000 -0.496 0.000 0.855 105 D CB 0.782 40.814 40.800 -1.280 0.000 0.951 105 D HN 0.136 nan 8.370 nan 0.000 0.500 106 L N -0.060 121.009 121.223 -0.258 0.000 2.565 106 L HA 0.288 4.614 4.340 -0.023 0.000 0.261 106 L C -2.168 174.749 176.870 0.078 0.000 0.932 106 L CA -0.843 53.976 54.840 -0.034 0.000 0.878 106 L CB 2.071 44.193 42.059 0.104 0.000 1.333 106 L HN -0.232 nan 8.230 nan 0.000 0.409 107 Y N 5.281 125.531 120.300 -0.082 0.000 2.326 107 Y HA 0.708 5.244 4.550 -0.024 0.000 0.329 107 Y C -1.402 174.462 175.900 -0.060 0.000 0.973 107 Y CA -0.992 57.056 58.100 -0.085 0.000 1.162 107 Y CB 1.336 39.725 38.460 -0.118 0.000 1.147 107 Y HN 0.558 nan 8.280 nan 0.000 0.456 108 L N 6.442 127.491 121.223 -0.290 0.000 2.334 108 L HA 0.505 4.831 4.340 -0.023 0.000 0.275 108 L C -0.145 176.512 176.870 -0.355 0.000 1.036 108 L CA -0.970 53.719 54.840 -0.251 0.000 0.807 108 L CB 1.611 43.557 42.059 -0.188 0.000 1.231 108 L HN 0.507 nan 8.230 nan 0.000 0.438 109 I N 1.826 122.277 120.570 -0.200 0.000 2.494 109 I HA -0.050 4.107 4.170 -0.023 0.000 0.289 109 I C 1.295 177.426 176.117 0.022 0.000 1.106 109 I CA 0.120 61.367 61.300 -0.090 0.000 1.369 109 I CB 0.442 38.456 38.000 0.022 0.000 1.410 109 I HN 0.737 nan 8.210 nan 0.000 0.523 110 H N 5.791 124.845 119.070 -0.026 0.000 2.321 110 H HA -0.082 4.460 4.556 -0.023 0.000 0.300 110 H C -0.271 174.914 175.328 -0.238 0.000 1.087 110 H CA 1.426 57.442 56.048 -0.053 0.000 1.319 110 H CB 0.420 30.288 29.762 0.177 0.000 1.379 110 H HN 0.537 nan 8.280 nan 0.000 0.501 111 W N -1.483 119.879 121.300 0.104 0.000 3.033 111 W HA 0.264 4.909 4.660 -0.025 0.000 0.336 111 W C -1.800 174.722 176.519 0.004 0.000 1.173 111 W CA -2.107 55.214 57.345 -0.040 0.000 1.185 111 W CB 1.337 30.574 29.460 -0.370 0.000 1.425 111 W HN -0.126 nan 8.180 nan 0.000 0.536 112 P HA -0.033 nan 4.420 nan 0.000 0.233 112 P C 0.455 177.658 177.300 -0.162 0.000 1.167 112 P CA 0.871 63.751 63.100 -0.368 0.000 0.770 112 P CB 0.008 31.056 31.700 -1.087 0.000 0.837 113 T N -1.729 112.632 114.554 -0.320 0.000 2.780 113 T HA 0.570 4.907 4.350 -0.023 0.000 0.294 113 T C 0.646 174.877 174.700 -0.783 0.000 0.949 113 T CA -0.731 60.957 62.100 -0.687 0.000 1.074 113 T CB 1.389 69.718 68.868 -0.898 0.000 0.910 113 T HN -0.004 nan 8.240 nan 0.000 0.501 114 G N 2.859 111.430 108.800 -0.382 0.000 2.338 114 G HA2 0.562 4.508 3.960 -0.023 0.000 0.298 114 G HA3 0.562 4.508 3.960 -0.023 0.000 0.298 114 G C -0.886 174.062 174.900 0.079 0.000 1.140 114 G CA -0.606 44.205 45.100 -0.481 0.000 0.860 114 G HN 0.580 nan 8.290 nan 0.000 0.470 115 F N 0.368 120.128 119.950 -0.317 0.000 2.483 115 F HA 0.485 4.997 4.527 -0.026 0.000 0.329 115 F C 0.778 176.501 175.800 -0.129 0.000 1.064 115 F CA -2.114 55.776 58.000 -0.183 0.000 0.986 115 F CB 1.742 40.598 39.000 -0.240 0.000 1.218 115 F HN 0.339 nan 8.300 nan 0.000 0.484 116 K N 3.332 123.797 120.400 0.110 0.000 2.472 116 K HA 0.091 4.397 4.320 -0.023 0.000 0.280 116 K C -2.506 174.094 176.600 -0.000 0.000 1.028 116 K CA -1.034 55.272 56.287 0.032 0.000 1.045 116 K CB 0.231 32.735 32.500 0.007 0.000 0.902 116 K HN 0.189 nan 8.250 nan 0.000 0.478 117 P HA 0.160 nan 4.420 nan 0.000 0.269 117 P C -0.196 177.054 177.300 -0.083 0.000 1.215 117 P CA -0.095 62.946 63.100 -0.098 0.000 0.780 117 P CB 1.064 32.725 31.700 -0.065 0.000 0.898 118 G N 1.213 109.936 108.800 -0.130 0.000 2.350 118 G HA2 0.038 3.984 3.960 -0.023 0.000 0.276 118 G HA3 0.038 3.984 3.960 -0.023 0.000 0.276 118 G C 0.241 175.069 174.900 -0.119 0.000 1.313 118 G CA -0.132 44.916 45.100 -0.086 0.000 0.903 118 G HN 0.463 nan 8.290 nan 0.000 0.490 119 K N 0.018 120.362 120.400 -0.093 0.000 2.116 119 K HA 0.163 4.470 4.320 -0.023 0.000 0.203 119 K C 0.620 177.079 176.600 -0.234 0.000 1.052 119 K CA 1.069 57.275 56.287 -0.134 0.000 0.952 119 K CB 0.062 32.520 32.500 -0.070 0.000 0.729 119 K HN 0.460 nan 8.250 nan 0.000 0.446 120 E N 0.784 120.909 120.200 -0.127 0.000 2.415 120 E HA -0.020 4.317 4.350 -0.023 0.000 0.263 120 E C -0.020 176.543 176.600 -0.062 0.000 0.995 120 E CA -0.370 55.994 56.400 -0.060 0.000 0.915 120 E CB 0.294 30.020 29.700 0.045 0.000 0.951 120 E HN 0.172 nan 8.360 nan 0.000 0.449 121 F N 1.398 121.440 119.950 0.153 0.000 2.234 121 F HA -0.020 4.493 4.527 -0.023 0.000 0.299 121 F C 0.805 176.741 175.800 0.226 0.000 1.087 121 F CA 0.775 58.863 58.000 0.146 0.000 1.340 121 F CB 0.142 39.053 39.000 -0.148 0.000 1.031 121 F HN 0.376 nan 8.300 nan 0.000 0.500 122 F N 1.411 121.625 119.950 0.440 0.000 2.449 122 F HA 0.329 4.842 4.527 -0.024 0.000 0.344 122 F C -2.278 173.531 175.800 0.016 0.000 1.180 122 F CA -2.898 55.232 58.000 0.216 0.000 1.209 122 F CB 0.174 39.273 39.000 0.166 0.000 1.440 122 F HN -0.280 nan 8.300 nan 0.000 0.526 123 P HA 0.059 nan 4.420 nan 0.000 0.267 123 P C -0.309 176.964 177.300 -0.044 0.000 1.328 123 P CA 0.442 63.553 63.100 0.018 0.000 0.990 123 P CB 0.521 32.219 31.700 -0.003 0.000 1.168 124 L N 3.394 124.611 121.223 -0.011 0.000 2.399 124 L HA 0.300 4.627 4.340 -0.023 0.000 0.266 124 L C 1.237 178.082 176.870 -0.041 0.000 1.114 124 L CA -0.663 54.152 54.840 -0.042 0.000 0.804 124 L CB 0.596 42.640 42.059 -0.026 0.000 1.146 124 L HN 0.326 nan 8.230 nan 0.000 0.451 125 D N -0.244 120.124 120.400 -0.053 0.000 2.437 125 D HA 0.090 4.717 4.640 -0.023 0.000 0.259 125 D C 0.698 176.976 176.300 -0.036 0.000 1.118 125 D CA -0.557 53.418 54.000 -0.042 0.000 1.017 125 D CB 0.686 41.458 40.800 -0.047 0.000 1.120 125 D HN 0.342 nan 8.370 nan 0.000 0.541 126 E N -0.241 119.941 120.200 -0.029 0.000 2.164 126 E HA -0.226 4.111 4.350 -0.023 0.000 0.206 126 E C 1.724 178.307 176.600 -0.028 0.000 1.032 126 E CA 1.749 58.134 56.400 -0.025 0.000 0.832 126 E CB -0.544 29.142 29.700 -0.023 0.000 0.742 126 E HN 0.417 nan 8.360 nan 0.000 0.460 127 S N -2.241 113.438 115.700 -0.035 0.000 2.561 127 S HA 0.130 4.586 4.470 -0.023 0.000 0.225 127 S C 1.213 175.786 174.600 -0.045 0.000 0.977 127 S CA 0.892 59.069 58.200 -0.038 0.000 0.926 127 S CB -0.072 63.103 63.200 -0.041 0.000 0.769 127 S HN 0.517 nan 8.310 nan 0.000 0.533 128 G N 1.267 110.037 108.800 -0.049 0.000 2.157 128 G HA2 -0.197 3.749 3.960 -0.023 0.000 0.248 128 G HA3 -0.197 3.749 3.960 -0.023 0.000 0.248 128 G C -0.226 174.625 174.900 -0.082 0.000 0.979 128 G CA -0.171 44.892 45.100 -0.062 0.000 0.650 128 G HN 0.489 nan 8.290 nan 0.000 0.529 129 N N 0.176 118.828 118.700 -0.080 0.000 2.498 129 N HA 0.473 5.199 4.740 -0.023 0.000 0.287 129 N C 0.528 175.966 175.510 -0.120 0.000 1.097 129 N CA -0.339 52.653 53.050 -0.097 0.000 0.973 129 N CB 1.930 40.368 38.487 -0.081 0.000 1.153 129 N HN 0.069 nan 8.380 nan 0.000 0.472 130 V N 1.641 121.448 119.914 -0.178 0.000 2.740 130 V HA -0.001 4.106 4.120 -0.023 0.000 0.303 130 V C 0.494 176.472 176.094 -0.193 0.000 1.054 130 V CA -0.399 61.727 62.300 -0.290 0.000 1.106 130 V CB 0.954 32.376 31.823 -0.668 0.000 0.957 130 V HN 0.303 nan 8.190 nan 0.000 0.486 131 V N 8.590 128.404 119.914 -0.166 0.000 2.439 131 V HA 0.185 4.292 4.120 -0.023 0.000 0.271 131 V C -1.676 174.379 176.094 -0.064 0.000 1.040 131 V CA -1.071 61.173 62.300 -0.095 0.000 1.002 131 V CB 0.798 32.584 31.823 -0.061 0.000 1.000 131 V HN 0.799 nan 8.190 nan 0.000 0.477 132 P HA 0.262 nan 4.420 nan 0.000 0.279 132 P C -0.426 176.900 177.300 0.044 0.000 1.252 132 P CA -0.403 62.734 63.100 0.061 0.000 0.811 132 P CB 1.184 32.784 31.700 -0.167 0.000 1.035 133 S N -0.557 115.202 115.700 0.098 0.000 2.610 133 S HA 0.178 4.634 4.470 -0.023 0.000 0.273 133 S C 0.177 174.798 174.600 0.035 0.000 1.274 133 S CA -0.611 57.622 58.200 0.054 0.000 1.023 133 S CB 0.227 63.464 63.200 0.061 0.000 0.962 133 S HN 0.426 nan 8.310 nan 0.000 0.523 134 D N 1.842 122.255 120.400 0.022 0.000 2.600 134 D HA 0.248 4.874 4.640 -0.023 0.000 0.226 134 D C 0.053 176.378 176.300 0.041 0.000 1.119 134 D CA 0.000 54.010 54.000 0.017 0.000 1.051 134 D CB -0.777 40.029 40.800 0.009 0.000 1.106 134 D HN 0.702 nan 8.370 nan 0.000 0.491 135 T N -0.094 114.498 114.554 0.064 0.000 2.896 135 T HA 0.528 4.864 4.350 -0.023 0.000 0.297 135 T C -0.503 174.260 174.700 0.104 0.000 1.108 135 T CA -1.244 60.913 62.100 0.096 0.000 1.004 135 T CB 1.780 70.737 68.868 0.149 0.000 1.159 135 T HN 0.291 nan 8.240 nan 0.000 0.499 136 N N 1.027 119.789 118.700 0.102 0.000 2.321 136 N HA 0.348 5.074 4.740 -0.023 0.000 0.290 136 N C 0.572 176.148 175.510 0.111 0.000 1.212 136 N CA -0.980 52.129 53.050 0.098 0.000 0.767 136 N CB 1.905 40.430 38.487 0.063 0.000 1.494 136 N HN 0.569 nan 8.380 nan 0.000 0.479 137 I N 0.428 121.058 120.570 0.100 0.000 2.264 137 I HA -0.265 3.891 4.170 -0.023 0.000 0.248 137 I C 1.849 178.061 176.117 0.159 0.000 1.111 137 I CA 1.107 62.478 61.300 0.120 0.000 1.382 137 I CB -0.131 37.915 38.000 0.078 0.000 1.060 137 I HN 0.431 nan 8.210 nan 0.000 0.418 138 L N 0.206 121.505 121.223 0.126 0.000 2.046 138 L HA -0.231 4.095 4.340 -0.023 0.000 0.208 138 L C 2.110 179.086 176.870 0.177 0.000 1.077 138 L CA 1.860 56.792 54.840 0.153 0.000 0.747 138 L CB -1.052 41.065 42.059 0.096 0.000 0.896 138 L HN 0.221 nan 8.230 nan 0.000 0.432 139 D N -1.236 119.238 120.400 0.123 0.000 2.117 139 D HA -0.143 4.484 4.640 -0.023 0.000 0.197 139 D C 2.061 178.419 176.300 0.096 0.000 0.987 139 D CA 1.669 55.729 54.000 0.099 0.000 0.829 139 D CB -0.132 40.714 40.800 0.077 0.000 0.961 139 D HN 0.291 nan 8.370 nan 0.000 0.460 140 T N 0.274 114.885 114.554 0.095 0.000 2.746 140 T HA -0.169 4.167 4.350 -0.023 0.000 0.267 140 T C 1.660 176.409 174.700 0.082 0.000 1.039 140 T CA 0.723 62.850 62.100 0.045 0.000 1.142 140 T CB -0.341 68.485 68.868 -0.071 0.000 0.866 140 T HN 0.377 nan 8.240 nan 0.000 0.444 141 W N 1.899 123.189 121.300 -0.016 0.000 2.342 141 W HA -0.143 4.503 4.660 -0.024 0.000 0.297 141 W C 2.473 179.007 176.519 0.024 0.000 1.213 141 W CA 1.099 58.444 57.345 -0.001 0.000 1.251 141 W CB -0.319 29.153 29.460 0.021 0.000 1.136 141 W HN 0.309 nan 8.180 nan 0.000 0.526 142 A N 0.923 123.789 122.820 0.077 0.000 1.877 142 A HA -0.107 4.199 4.320 -0.023 0.000 0.216 142 A C 2.145 179.683 177.584 -0.077 0.000 1.186 142 A CA 2.581 54.620 52.037 0.003 0.000 0.620 142 A CB -1.348 17.691 19.000 0.064 0.000 0.822 142 A HN 0.289 nan 8.150 nan 0.000 0.443 143 A N -0.660 122.127 122.820 -0.054 0.000 1.908 143 A HA -0.171 4.136 4.320 -0.023 0.000 0.218 143 A C 2.188 179.693 177.584 -0.131 0.000 1.181 143 A CA 2.064 54.063 52.037 -0.063 0.000 0.627 143 A CB -0.519 18.470 19.000 -0.019 0.000 0.818 143 A HN 0.457 nan 8.150 nan 0.000 0.445 144 M N -0.445 119.019 119.600 -0.226 0.000 2.159 144 M HA -0.145 4.322 4.480 -0.023 0.000 0.263 144 M C 1.879 177.929 176.300 -0.416 0.000 1.063 144 M CA 1.473 56.577 55.300 -0.327 0.000 1.110 144 M CB -1.497 30.778 32.600 -0.542 0.000 1.374 144 M HN 0.540 nan 8.290 nan 0.000 0.411 145 E N 0.403 120.321 120.200 -0.471 0.000 2.077 145 E HA -0.202 4.135 4.350 -0.023 0.000 0.193 145 E C 1.877 178.394 176.600 -0.137 0.000 0.989 145 E CA 1.133 57.370 56.400 -0.272 0.000 0.800 145 E CB -0.179 29.482 29.700 -0.066 0.000 0.746 145 E HN 0.601 nan 8.360 nan 0.000 0.452 146 E N 0.641 120.778 120.200 -0.106 0.000 2.160 146 E HA -0.197 4.139 4.350 -0.023 0.000 0.195 146 E C 2.122 178.655 176.600 -0.110 0.000 0.991 146 E CA 0.751 57.108 56.400 -0.071 0.000 0.810 146 E CB -0.124 29.543 29.700 -0.055 0.000 0.742 146 E HN 0.301 nan 8.360 nan 0.000 0.466 147 L N 0.287 121.415 121.223 -0.158 0.000 2.141 147 L HA -0.143 4.183 4.340 -0.023 0.000 0.209 147 L C 2.390 179.136 176.870 -0.208 0.000 1.094 147 L CA 0.562 55.297 54.840 -0.174 0.000 0.763 147 L CB -0.364 41.585 42.059 -0.183 0.000 0.908 147 L HN 0.043 nan 8.230 nan 0.000 0.437 148 V N -0.433 119.303 119.914 -0.296 0.000 2.379 148 V HA -0.237 3.870 4.120 -0.023 0.000 0.245 148 V C 2.052 177.996 176.094 -0.251 0.000 1.044 148 V CA 1.720 63.782 62.300 -0.395 0.000 1.036 148 V CB -0.483 30.809 31.823 -0.885 0.000 0.664 148 V HN 0.387 nan 8.190 nan 0.000 0.453 149 D N 0.119 120.435 120.400 -0.141 0.000 2.178 149 D HA -0.144 4.482 4.640 -0.023 0.000 0.201 149 D C 2.081 178.353 176.300 -0.048 0.000 0.980 149 D CA 1.086 55.075 54.000 -0.018 0.000 0.842 149 D CB -0.125 40.699 40.800 0.041 0.000 0.948 149 D HN 0.547 nan 8.370 nan 0.000 0.472 150 E N -0.530 119.624 120.200 -0.076 0.000 2.502 150 E HA 0.147 4.483 4.350 -0.023 0.000 0.194 150 E C 1.216 177.765 176.600 -0.085 0.000 1.062 150 E CA 0.324 56.681 56.400 -0.072 0.000 0.867 150 E CB 0.337 29.992 29.700 -0.074 0.000 0.888 150 E HN 0.278 nan 8.360 nan 0.000 0.510 151 G N 1.178 109.914 108.800 -0.107 0.000 2.184 151 G HA2 -0.326 3.620 3.960 -0.023 0.000 0.264 151 G HA3 -0.326 3.620 3.960 -0.023 0.000 0.264 151 G C 0.923 175.761 174.900 -0.104 0.000 0.975 151 G CA 0.464 45.494 45.100 -0.116 0.000 0.642 151 G HN 0.284 nan 8.290 nan 0.000 0.536 152 L N -0.269 120.887 121.223 -0.110 0.000 2.141 152 L HA 0.207 4.533 4.340 -0.023 0.000 0.209 152 L C 1.563 178.366 176.870 -0.112 0.000 1.094 152 L CA 1.574 56.349 54.840 -0.109 0.000 0.763 152 L CB -0.312 41.654 42.059 -0.155 0.000 0.908 152 L HN 0.567 nan 8.230 nan 0.000 0.437 153 V N -4.490 115.339 119.914 -0.143 0.000 2.789 153 V HA 0.320 4.427 4.120 -0.023 0.000 0.311 153 V C 0.507 176.519 176.094 -0.137 0.000 1.073 153 V CA -0.969 61.255 62.300 -0.127 0.000 0.921 153 V CB 2.112 33.842 31.823 -0.157 0.000 1.009 153 V HN 0.036 nan 8.190 nan 0.000 0.426 154 K N 2.544 122.885 120.400 -0.098 0.000 2.228 154 K HA 0.454 4.760 4.320 -0.023 0.000 0.202 154 K C 0.637 177.167 176.600 -0.118 0.000 1.051 154 K CA 1.372 57.586 56.287 -0.121 0.000 0.960 154 K CB 0.596 33.038 32.500 -0.097 0.000 0.743 154 K HN 1.024 nan 8.250 nan 0.000 0.458 155 A N 1.460 124.223 122.820 -0.096 0.000 2.549 155 A HA 0.597 4.903 4.320 -0.023 0.000 0.297 155 A C -0.680 176.875 177.584 -0.049 0.000 1.061 155 A CA -0.932 51.073 52.037 -0.052 0.000 0.690 155 A CB 1.181 20.211 19.000 0.050 0.000 1.287 155 A HN 0.203 nan 8.150 nan 0.000 0.402 156 I N -0.620 119.921 120.570 -0.049 0.000 2.750 156 I HA 1.002 5.158 4.170 -0.023 0.000 0.308 156 I C 0.276 176.506 176.117 0.190 0.000 1.016 156 I CA -0.849 60.431 61.300 -0.033 0.000 1.098 156 I CB 2.205 39.987 38.000 -0.363 0.000 1.279 156 I HN 0.859 nan 8.210 nan 0.000 0.454 157 G N 3.312 112.236 108.800 0.205 0.000 2.682 157 G HA2 0.706 4.653 3.960 -0.023 0.000 0.303 157 G HA3 0.706 4.653 3.960 -0.023 0.000 0.303 157 G C -1.280 173.634 174.900 0.022 0.000 1.341 157 G CA -0.851 44.349 45.100 0.167 0.000 0.784 157 G HN 0.962 nan 8.290 nan 0.000 0.497 158 I N -2.824 117.611 120.570 -0.225 0.000 3.074 158 I HA 0.895 5.052 4.170 -0.023 0.000 0.310 158 I C -0.908 175.012 176.117 -0.329 0.000 1.153 158 I CA -1.113 59.846 61.300 -0.569 0.000 0.993 158 I CB 2.223 39.370 38.000 -1.422 0.000 1.237 158 I HN 0.636 nan 8.210 nan 0.000 0.443 159 S N 2.112 117.676 115.700 -0.228 0.000 2.546 159 S HA 0.420 4.877 4.470 -0.023 0.000 0.272 159 S C -0.323 174.287 174.600 0.017 0.000 1.140 159 S CA -0.493 57.663 58.200 -0.073 0.000 0.920 159 S CB 0.875 64.001 63.200 -0.123 0.000 1.083 159 S HN 0.910 nan 8.310 nan 0.000 0.476 160 N N 1.353 120.053 118.700 -0.000 0.000 2.725 160 N HA -0.156 4.571 4.740 -0.023 0.000 0.249 160 N C -1.134 174.440 175.510 0.107 0.000 1.103 160 N CA 0.917 53.950 53.050 -0.028 0.000 0.707 160 N CB -1.430 36.700 38.487 -0.595 0.000 1.043 160 N HN 0.438 nan 8.380 nan 0.000 0.553 161 F N 1.569 121.455 119.950 -0.106 0.000 2.394 161 F HA 0.280 4.792 4.527 -0.024 0.000 0.340 161 F C 1.391 177.151 175.800 -0.067 0.000 1.105 161 F CA -1.269 56.666 58.000 -0.109 0.000 1.124 161 F CB 0.740 39.678 39.000 -0.105 0.000 1.145 161 F HN 0.085 nan 8.300 nan 0.000 0.505 162 N N 1.452 120.150 118.700 -0.003 0.000 2.434 162 N HA 0.038 4.765 4.740 -0.023 0.000 0.266 162 N C 1.098 176.533 175.510 -0.125 0.000 1.223 162 N CA -0.211 52.819 53.050 -0.032 0.000 0.972 162 N CB 0.058 38.495 38.487 -0.084 0.000 1.207 162 N HN 0.665 nan 8.380 nan 0.000 0.525 163 H N 0.048 118.875 119.070 -0.404 0.000 2.457 163 H HA -0.010 4.533 4.556 -0.023 0.000 0.294 163 H C 1.240 176.240 175.328 -0.547 0.000 1.064 163 H CA 1.155 56.774 56.048 -0.716 0.000 1.330 163 H CB -0.270 28.726 29.762 -1.278 0.000 1.395 163 H HN 0.526 nan 8.280 nan 0.000 0.541 164 L N 0.533 121.173 121.223 -0.973 0.000 2.046 164 L HA -0.176 4.150 4.340 -0.023 0.000 0.208 164 L C 2.974 179.653 176.870 -0.317 0.000 1.077 164 L CA 1.424 55.878 54.840 -0.643 0.000 0.747 164 L CB -0.403 41.353 42.059 -0.504 0.000 0.896 164 L HN 0.271 nan 8.230 nan 0.000 0.432 165 Q N -0.629 119.027 119.800 -0.240 0.000 2.079 165 Q HA -0.154 4.173 4.340 -0.023 0.000 0.200 165 Q C 2.369 178.397 176.000 0.046 0.000 0.974 165 Q CA 1.372 57.105 55.803 -0.117 0.000 0.840 165 Q CB -0.163 28.431 28.738 -0.240 0.000 0.898 165 Q HN 0.324 nan 8.270 nan 0.000 0.430 166 V N 1.060 121.017 119.914 0.071 0.000 2.332 166 V HA -0.282 3.824 4.120 -0.023 0.000 0.248 166 V C 2.137 178.243 176.094 0.020 0.000 1.055 166 V CA 2.134 64.472 62.300 0.063 0.000 1.038 166 V CB -0.519 31.403 31.823 0.166 0.000 0.651 166 V HN 0.359 nan 8.190 nan 0.000 0.450 167 E N -0.192 120.011 120.200 0.005 0.000 2.110 167 E HA -0.224 4.112 4.350 -0.023 0.000 0.193 167 E C 2.167 178.745 176.600 -0.036 0.000 0.988 167 E CA 1.498 57.911 56.400 0.022 0.000 0.804 167 E CB -0.286 29.392 29.700 -0.037 0.000 0.745 167 E HN 0.524 nan 8.360 nan 0.000 0.458 168 M N -0.321 119.239 119.600 -0.067 0.000 2.108 168 M HA -0.187 4.280 4.480 -0.023 0.000 0.261 168 M C 2.039 178.295 176.300 -0.072 0.000 1.066 168 M CA 1.497 56.761 55.300 -0.059 0.000 1.107 168 M CB -0.221 32.346 32.600 -0.055 0.000 1.356 168 M HN 0.219 nan 8.290 nan 0.000 0.406 169 I N -0.124 120.366 120.570 -0.134 0.000 2.202 169 I HA -0.313 3.843 4.170 -0.023 0.000 0.242 169 I C 2.135 178.138 176.117 -0.191 0.000 1.091 169 I CA 1.214 62.345 61.300 -0.281 0.000 1.368 169 I CB -0.347 37.263 38.000 -0.651 0.000 1.058 169 I HN 0.274 nan 8.210 nan 0.000 0.410 170 L N 0.434 121.580 121.223 -0.129 0.000 2.191 170 L HA -0.196 4.130 4.340 -0.023 0.000 0.212 170 L C 1.515 178.369 176.870 -0.026 0.000 1.103 170 L CA 1.104 55.907 54.840 -0.062 0.000 0.769 170 L CB -0.520 41.526 42.059 -0.021 0.000 0.908 170 L HN 0.368 nan 8.230 nan 0.000 0.438 171 N N -0.203 118.484 118.700 -0.022 0.000 2.230 171 N HA 0.010 4.737 4.740 -0.023 0.000 0.202 171 N C 0.346 175.856 175.510 -0.001 0.000 1.119 171 N CA 0.108 53.154 53.050 -0.006 0.000 0.851 171 N CB 0.367 38.852 38.487 -0.004 0.000 0.990 171 N HN 0.247 nan 8.380 nan 0.000 0.497 172 K N 2.489 122.889 120.400 -0.002 0.000 2.447 172 K HA 0.093 4.399 4.320 -0.023 0.000 0.281 172 K C -2.409 174.210 176.600 0.032 0.000 1.031 172 K CA -1.120 55.181 56.287 0.023 0.000 1.019 172 K CB 0.482 33.011 32.500 0.048 0.000 0.918 172 K HN -0.152 nan 8.250 nan 0.000 0.476 173 P HA 0.006 nan 4.420 nan 0.000 0.263 173 P C 0.035 177.357 177.300 0.035 0.000 1.195 173 P CA 0.685 63.800 63.100 0.026 0.000 0.762 173 P CB 0.630 32.343 31.700 0.023 0.000 0.799 174 G N 2.273 111.089 108.800 0.025 0.000 2.160 174 G HA2 -0.275 3.671 3.960 -0.023 0.000 0.251 174 G HA3 -0.275 3.671 3.960 -0.023 0.000 0.251 174 G C -0.002 174.920 174.900 0.036 0.000 1.008 174 G CA -0.377 44.736 45.100 0.022 0.000 0.724 174 G HN 0.603 nan 8.290 nan 0.000 0.514 175 L N -0.018 121.238 121.223 0.055 0.000 2.615 175 L HA 0.298 4.624 4.340 -0.023 0.000 0.284 175 L C 1.495 178.375 176.870 0.017 0.000 1.237 175 L CA 1.422 56.319 54.840 0.095 0.000 0.905 175 L CB 0.326 42.438 42.059 0.088 0.000 1.149 175 L HN 0.318 nan 8.230 nan 0.000 0.499 176 K N 4.210 124.608 120.400 -0.004 0.000 2.287 176 K HA 0.138 4.444 4.320 -0.023 0.000 0.199 176 K C -0.701 175.564 176.600 -0.558 0.000 1.061 176 K CA 0.474 56.577 56.287 -0.307 0.000 0.976 176 K CB 0.366 32.661 32.500 -0.342 0.000 0.898 176 K HN 0.453 nan 8.250 nan 0.000 0.492 177 Y N 1.503 121.904 120.300 0.168 0.000 2.421 177 Y HA 0.300 4.836 4.550 -0.022 0.000 0.339 177 Y C -0.495 175.633 175.900 0.380 0.000 0.996 177 Y CA -1.231 56.987 58.100 0.196 0.000 1.046 177 Y CB 1.478 39.997 38.460 0.098 0.000 1.226 177 Y HN -0.286 nan 8.280 nan 0.000 0.445 178 K N 4.371 124.992 120.400 0.368 0.000 2.237 178 K HA 0.304 4.610 4.320 -0.023 0.000 0.270 178 K C -2.562 174.241 176.600 0.338 0.000 1.015 178 K CA -1.753 54.687 56.287 0.255 0.000 0.949 178 K CB 0.355 32.920 32.500 0.108 0.000 0.976 178 K HN 0.306 nan 8.250 nan 0.000 0.472 179 P HA -0.033 nan 4.420 nan 0.000 0.268 179 P C -0.400 176.972 177.300 0.120 0.000 1.204 179 P CA 0.135 63.350 63.100 0.192 0.000 0.768 179 P CB 1.058 32.654 31.700 -0.173 0.000 0.842 180 A N 3.250 126.156 122.820 0.142 0.000 2.030 180 A HA 0.210 4.517 4.320 -0.023 0.000 0.215 180 A C 0.753 178.372 177.584 0.058 0.000 1.164 180 A CA 1.002 53.096 52.037 0.096 0.000 0.697 180 A CB 0.075 19.144 19.000 0.114 0.000 0.827 180 A HN 0.436 nan 8.150 nan 0.000 0.457 181 V N -0.129 119.813 119.914 0.048 0.000 2.932 181 V HA 0.281 4.388 4.120 -0.023 0.000 0.307 181 V C -1.088 174.996 176.094 -0.016 0.000 1.147 181 V CA -0.905 61.411 62.300 0.027 0.000 0.951 181 V CB 2.006 33.862 31.823 0.056 0.000 1.031 181 V HN 0.481 nan 8.190 nan 0.000 0.426 182 N N 2.683 121.376 118.700 -0.011 0.000 2.443 182 N HA 0.388 5.114 4.740 -0.023 0.000 0.269 182 N C -0.820 174.697 175.510 0.012 0.000 0.985 182 N CA -0.445 52.589 53.050 -0.026 0.000 0.921 182 N CB 1.493 39.983 38.487 0.004 0.000 1.195 182 N HN 0.790 nan 8.380 nan 0.000 0.492 183 Q N 5.462 125.274 119.800 0.021 0.000 2.331 183 Q HA 0.430 4.757 4.340 -0.023 0.000 0.257 183 Q C -0.872 175.202 176.000 0.124 0.000 0.957 183 Q CA -0.512 55.347 55.803 0.093 0.000 0.923 183 Q CB 0.653 29.463 28.738 0.119 0.000 1.212 183 Q HN 0.666 nan 8.270 nan 0.000 0.443 184 I N -0.345 120.240 120.570 0.024 0.000 2.994 184 I HA 0.534 4.690 4.170 -0.023 0.000 0.306 184 I C -0.784 174.879 176.117 -0.757 0.000 1.195 184 I CA -1.217 59.954 61.300 -0.215 0.000 1.001 184 I CB 2.120 40.058 38.000 -0.104 0.000 1.244 184 I HN 0.520 nan 8.210 nan 0.000 0.437 185 E N 2.695 122.191 120.200 -1.174 0.000 2.376 185 E HA 0.299 4.636 4.350 -0.023 0.000 0.266 185 E C -1.498 174.790 176.600 -0.521 0.000 1.009 185 E CA -0.108 55.638 56.400 -1.091 0.000 0.902 185 E CB 1.000 30.295 29.700 -0.675 0.000 0.972 185 E HN 0.729 nan 8.360 nan 0.000 0.439 186 C N 6.902 125.983 119.300 -0.365 0.000 2.989 186 C HA 0.486 4.933 4.460 -0.023 0.000 0.397 186 C C -1.517 173.402 174.990 -0.118 0.000 1.022 186 C CA -0.341 58.495 59.018 -0.303 0.000 1.232 186 C CB 0.383 28.003 27.740 -0.200 0.000 1.638 186 C HN 0.987 nan 8.230 nan 0.000 0.534 187 H N 2.403 121.542 119.070 0.114 0.000 2.917 187 H HA 0.334 4.877 4.556 -0.022 0.000 0.299 187 H C -2.852 172.637 175.328 0.270 0.000 1.418 187 H CA -1.076 55.093 56.048 0.203 0.000 1.138 187 H CB 0.514 30.356 29.762 0.133 0.000 1.830 187 H HN 0.108 nan 8.280 nan 0.000 0.514 188 P HA -0.125 nan 4.420 nan 0.000 0.221 188 P C 0.565 178.121 177.300 0.427 0.000 1.145 188 P CA 1.463 64.699 63.100 0.227 0.000 0.795 188 P CB -0.097 31.577 31.700 -0.043 0.000 0.775 189 Y N -2.110 118.521 120.300 0.551 0.000 2.482 189 Y HA 0.355 4.891 4.550 -0.024 0.000 0.270 189 Y C 1.000 177.132 175.900 0.386 0.000 1.152 189 Y CA -0.609 57.789 58.100 0.498 0.000 1.292 189 Y CB -0.218 38.593 38.460 0.585 0.000 1.070 189 Y HN -0.130 nan 8.280 nan 0.000 0.528 190 L N 0.429 121.803 121.223 0.252 0.000 2.492 190 L HA 0.277 4.604 4.340 -0.023 0.000 0.259 190 L C 0.823 177.623 176.870 -0.117 0.000 1.229 190 L CA 0.085 54.894 54.840 -0.053 0.000 0.903 190 L CB 0.422 42.288 42.059 -0.322 0.000 1.114 190 L HN 0.063 nan 8.230 nan 0.000 0.494 191 T N -2.054 112.511 114.554 0.019 0.000 3.081 191 T HA 0.044 4.381 4.350 -0.023 0.000 0.255 191 T C 0.662 175.340 174.700 -0.037 0.000 1.113 191 T CA 0.309 62.431 62.100 0.036 0.000 1.082 191 T CB -0.077 68.863 68.868 0.120 0.000 0.939 191 T HN 0.525 nan 8.240 nan 0.000 0.506 192 Q N 0.542 120.311 119.800 -0.051 0.000 2.475 192 Q HA -0.224 4.103 4.340 -0.023 0.000 0.280 192 Q C 0.698 176.658 176.000 -0.067 0.000 1.234 192 Q CA 0.974 56.742 55.803 -0.058 0.000 0.873 192 Q CB -1.858 26.832 28.738 -0.079 0.000 1.256 192 Q HN 0.767 nan 8.270 nan 0.000 0.475 193 E N 0.542 120.696 120.200 -0.078 0.000 2.085 193 E HA -0.173 4.163 4.350 -0.023 0.000 0.194 193 E C 1.604 178.105 176.600 -0.166 0.000 0.994 193 E CA 1.191 57.530 56.400 -0.102 0.000 0.801 193 E CB 0.042 29.689 29.700 -0.088 0.000 0.743 193 E HN 0.434 nan 8.360 nan 0.000 0.453 194 K N 0.362 120.590 120.400 -0.286 0.000 2.062 194 K HA -0.104 4.202 4.320 -0.023 0.000 0.205 194 K C 2.211 178.592 176.600 -0.365 0.000 1.051 194 K CA 0.532 56.447 56.287 -0.619 0.000 0.941 194 K CB -0.141 31.570 32.500 -1.314 0.000 0.719 194 K HN 0.009 nan 8.250 nan 0.000 0.440 195 L N 1.852 123.073 121.223 -0.002 0.000 2.056 195 L HA -0.109 4.217 4.340 -0.023 0.000 0.207 195 L C 1.946 178.925 176.870 0.183 0.000 1.078 195 L CA 1.439 56.450 54.840 0.285 0.000 0.749 195 L CB -0.343 41.865 42.059 0.248 0.000 0.901 195 L HN 0.135 nan 8.230 nan 0.000 0.433 196 I N -0.825 119.777 120.570 0.054 0.000 2.127 196 I HA -0.378 3.778 4.170 -0.023 0.000 0.241 196 I C 2.596 178.728 176.117 0.024 0.000 1.075 196 I CA 1.789 63.100 61.300 0.018 0.000 1.334 196 I CB -0.356 37.617 38.000 -0.045 0.000 1.040 196 I HN 0.463 nan 8.210 nan 0.000 0.405 197 Q N 0.243 120.041 119.800 -0.003 0.000 2.061 197 Q HA -0.297 4.029 4.340 -0.023 0.000 0.204 197 Q C 2.337 178.368 176.000 0.052 0.000 0.984 197 Q CA 2.120 57.919 55.803 -0.008 0.000 0.846 197 Q CB -0.338 28.367 28.738 -0.055 0.000 0.902 197 Q HN 0.556 nan 8.270 nan 0.000 0.421 198 Y N 0.255 120.570 120.300 0.025 0.000 2.097 198 Y HA -0.322 4.214 4.550 -0.023 0.000 0.282 198 Y C 2.320 178.263 175.900 0.072 0.000 1.152 198 Y CA 1.910 60.070 58.100 0.100 0.000 1.136 198 Y CB -0.706 37.906 38.460 0.253 0.000 0.975 198 Y HN 0.279 nan 8.280 nan 0.000 0.498 199 C N 0.827 120.227 119.300 0.167 0.000 2.432 199 C HA -0.224 4.222 4.460 -0.023 0.000 0.277 199 C C 2.641 177.590 174.990 -0.068 0.000 1.249 199 C CA 1.572 60.616 59.018 0.043 0.000 1.725 199 C CB -1.221 26.593 27.740 0.124 0.000 2.028 199 C HN 0.647 nan 8.230 nan 0.000 0.477 200 Q N 0.928 120.704 119.800 -0.041 0.000 2.124 200 Q HA -0.173 4.153 4.340 -0.023 0.000 0.202 200 Q C 2.346 178.295 176.000 -0.084 0.000 0.977 200 Q CA 1.938 57.707 55.803 -0.056 0.000 0.850 200 Q CB -0.409 28.302 28.738 -0.046 0.000 0.901 200 Q HN 0.856 nan 8.270 nan 0.000 0.429 201 S N 0.447 116.080 115.700 -0.113 0.000 2.447 201 S HA -0.052 4.405 4.470 -0.023 0.000 0.233 201 S C 1.529 176.029 174.600 -0.168 0.000 1.006 201 S CA 0.668 58.792 58.200 -0.127 0.000 0.957 201 S CB 0.108 63.236 63.200 -0.121 0.000 0.773 201 S HN 0.108 nan 8.310 nan 0.000 0.507 202 K N 0.904 121.163 120.400 -0.236 0.000 2.437 202 K HA 0.275 4.582 4.320 -0.023 0.000 0.198 202 K C 1.230 177.761 176.600 -0.114 0.000 1.024 202 K CA 0.504 56.663 56.287 -0.214 0.000 1.148 202 K CB -0.304 31.997 32.500 -0.330 0.000 0.860 202 K HN 0.572 nan 8.250 nan 0.000 0.515 203 G N 2.026 110.775 108.800 -0.086 0.000 2.179 203 G HA2 -0.263 3.683 3.960 -0.023 0.000 0.257 203 G HA3 -0.263 3.683 3.960 -0.023 0.000 0.257 203 G C 0.088 174.967 174.900 -0.034 0.000 1.010 203 G CA 0.055 45.125 45.100 -0.049 0.000 0.736 203 G HN 0.335 nan 8.290 nan 0.000 0.513 204 I N 0.625 121.170 120.570 -0.043 0.000 2.321 204 I HA 0.350 4.506 4.170 -0.023 0.000 0.291 204 I C 0.768 176.878 176.117 -0.013 0.000 0.998 204 I CA -1.068 60.221 61.300 -0.019 0.000 1.227 204 I CB 1.672 39.662 38.000 -0.017 0.000 1.368 204 I HN -0.140 nan 8.210 nan 0.000 0.466 205 V N 7.464 127.375 119.914 -0.005 0.000 2.614 205 V HA 0.162 4.268 4.120 -0.023 0.000 0.291 205 V C 0.263 176.356 176.094 -0.001 0.000 1.049 205 V CA -0.379 61.914 62.300 -0.011 0.000 1.038 205 V CB 1.695 33.508 31.823 -0.017 0.000 0.980 205 V HN 0.382 nan 8.190 nan 0.000 0.481 206 V N 4.217 124.126 119.914 -0.009 0.000 2.435 206 V HA 0.388 4.495 4.120 -0.023 0.000 0.290 206 V C 0.273 176.368 176.094 0.001 0.000 1.030 206 V CA -0.337 61.961 62.300 -0.003 0.000 0.881 206 V CB 1.949 33.763 31.823 -0.015 0.000 0.983 206 V HN 0.970 nan 8.190 nan 0.000 0.445 207 T N 4.431 119.002 114.554 0.030 0.000 2.771 207 T HA 0.597 4.933 4.350 -0.023 0.000 0.281 207 T C 0.143 174.874 174.700 0.050 0.000 0.982 207 T CA -0.240 61.896 62.100 0.060 0.000 0.978 207 T CB 1.412 70.355 68.868 0.125 0.000 0.930 207 T HN 0.868 nan 8.240 nan 0.000 0.447 208 A N 3.947 126.783 122.820 0.027 0.000 2.302 208 A HA 0.606 4.912 4.320 -0.023 0.000 0.295 208 A C -0.383 177.274 177.584 0.121 0.000 1.235 208 A CA -0.575 51.462 52.037 0.001 0.000 0.876 208 A CB -0.330 18.650 19.000 -0.032 0.000 1.133 208 A HN 0.822 nan 8.150 nan 0.000 0.533 209 Y N 0.697 121.049 120.300 0.087 0.000 2.568 209 Y HA 0.608 5.146 4.550 -0.020 0.000 0.327 209 Y C 0.523 176.540 175.900 0.195 0.000 1.163 209 Y CA -1.518 56.663 58.100 0.135 0.000 1.219 209 Y CB 0.544 39.087 38.460 0.138 0.000 1.308 209 Y HN 0.744 nan 8.280 nan 0.000 0.503 210 S N 1.606 117.667 115.700 0.601 0.000 3.559 210 S HA -0.127 4.330 4.470 -0.023 0.000 0.369 210 S C -1.726 173.090 174.600 0.360 0.000 0.987 210 S CA 0.667 59.150 58.200 0.472 0.000 1.187 210 S CB -1.231 62.319 63.200 0.583 0.000 0.914 210 S HN 0.853 nan 8.310 nan 0.000 0.480 211 P HA -0.022 nan 4.420 nan 0.000 0.223 211 P C 0.980 178.383 177.300 0.172 0.000 1.151 211 P CA 0.812 64.050 63.100 0.231 0.000 0.787 211 P CB 0.030 31.832 31.700 0.169 0.000 0.788 212 L N -1.921 119.379 121.223 0.129 0.000 2.607 212 L HA 0.355 4.681 4.340 -0.023 0.000 0.228 212 L C 1.400 178.287 176.870 0.028 0.000 1.123 212 L CA 0.567 55.447 54.840 0.066 0.000 0.890 212 L CB -0.659 41.438 42.059 0.062 0.000 1.103 212 L HN 0.070 nan 8.230 nan 0.000 0.468 213 G N -0.082 108.735 108.800 0.029 0.000 2.132 213 G HA2 -0.309 3.638 3.960 -0.023 0.000 0.234 213 G HA3 -0.309 3.638 3.960 -0.023 0.000 0.234 213 G C 0.505 175.495 174.900 0.151 0.000 0.989 213 G CA 0.296 45.424 45.100 0.047 0.000 0.676 213 G HN 0.251 nan 8.290 nan 0.000 0.522 214 S N -0.475 115.300 115.700 0.126 0.000 3.447 214 S HA -0.142 4.314 4.470 -0.023 0.000 0.371 214 S C 0.017 174.612 174.600 -0.008 0.000 0.951 214 S CA 1.124 59.366 58.200 0.070 0.000 1.269 214 S CB -0.338 62.963 63.200 0.168 0.000 0.919 214 S HN 0.540 nan 8.310 nan 0.000 0.516 215 P HA -0.082 nan 4.420 nan 0.000 0.221 215 P C 0.888 178.126 177.300 -0.103 0.000 1.145 215 P CA 1.470 64.554 63.100 -0.027 0.000 0.795 215 P CB -0.093 31.592 31.700 -0.024 0.000 0.775 216 D N -0.843 119.451 120.400 -0.176 0.000 2.328 216 D HA -0.049 4.577 4.640 -0.023 0.000 0.221 216 D C 0.573 176.629 176.300 -0.407 0.000 1.072 216 D CA -0.187 53.660 54.000 -0.254 0.000 0.850 216 D CB -0.732 39.913 40.800 -0.258 0.000 0.922 216 D HN 0.234 nan 8.370 nan 0.000 0.516 217 R N 0.926 121.151 120.500 -0.459 0.000 2.585 217 R HA 0.126 4.453 4.340 -0.023 0.000 0.275 217 R C -1.758 174.118 176.300 -0.707 0.000 1.018 217 R CA -0.803 54.835 56.100 -0.769 0.000 1.072 217 R CB -0.187 29.636 30.300 -0.796 0.000 0.953 217 R HN -0.146 nan 8.270 nan 0.000 0.419 218 P HA -0.072 nan 4.420 nan 0.000 0.226 218 P C 0.017 177.253 177.300 -0.107 0.000 1.153 218 P CA 0.807 63.717 63.100 -0.317 0.000 0.777 218 P CB -0.063 31.557 31.700 -0.133 0.000 0.794 219 W N -1.613 119.725 121.300 0.064 0.000 3.123 219 W HA 0.703 5.353 4.660 -0.017 0.000 0.383 219 W C -0.020 176.560 176.519 0.101 0.000 1.102 219 W CA -1.111 56.279 57.345 0.076 0.000 1.865 219 W CB -1.222 28.291 29.460 0.087 0.000 1.111 219 W HN -0.172 nan 8.180 nan 0.000 0.621 220 A N 2.414 125.254 122.820 0.034 0.000 2.531 220 A HA 0.335 4.642 4.320 -0.023 0.000 0.236 220 A C 0.338 178.012 177.584 0.150 0.000 1.062 220 A CA 0.187 52.300 52.037 0.126 0.000 0.760 220 A CB 0.243 19.259 19.000 0.026 0.000 0.995 220 A HN 0.353 nan 8.150 nan 0.000 0.501 221 K N 2.465 122.971 120.400 0.177 0.000 2.267 221 K HA 0.391 4.697 4.320 -0.023 0.000 0.246 221 K C -2.170 174.473 176.600 0.072 0.000 0.954 221 K CA -1.805 54.555 56.287 0.122 0.000 0.824 221 K CB 1.757 34.342 32.500 0.142 0.000 1.167 221 K HN 0.282 nan 8.250 nan 0.000 0.431 222 P HA -0.209 nan 4.420 nan 0.000 0.220 222 P C 0.841 178.136 177.300 -0.008 0.000 1.148 222 P CA 1.093 64.200 63.100 0.012 0.000 0.803 222 P CB 0.241 31.945 31.700 0.007 0.000 0.782 223 E N -0.468 119.731 120.200 -0.001 0.000 2.338 223 E HA -0.095 4.241 4.350 -0.023 0.000 0.197 223 E C -0.026 176.528 176.600 -0.077 0.000 1.007 223 E CA 0.687 57.069 56.400 -0.030 0.000 0.849 223 E CB -0.900 28.794 29.700 -0.010 0.000 0.774 223 E HN 0.223 nan 8.360 nan 0.000 0.506 224 D N 3.753 124.122 120.400 -0.053 0.000 2.423 224 D HA 0.114 4.741 4.640 -0.023 0.000 0.238 224 D C -1.902 174.196 176.300 -0.337 0.000 1.142 224 D CA -1.182 52.721 54.000 -0.163 0.000 0.884 224 D CB 0.431 41.262 40.800 0.052 0.000 1.199 224 D HN 0.124 nan 8.370 nan 0.000 0.438 225 P HA 0.084 nan 4.420 nan 0.000 0.272 225 P C -0.719 176.376 177.300 -0.340 0.000 1.230 225 P CA -0.442 62.329 63.100 -0.549 0.000 0.788 225 P CB 0.758 31.934 31.700 -0.873 0.000 0.949 226 S N 1.316 116.970 115.700 -0.076 0.000 2.774 226 S HA 0.262 4.718 4.470 -0.023 0.000 0.297 226 S C 1.085 175.731 174.600 0.076 0.000 1.143 226 S CA -0.736 57.468 58.200 0.007 0.000 1.090 226 S CB -0.224 62.960 63.200 -0.026 0.000 1.019 226 S HN 0.313 nan 8.310 nan 0.000 0.482 227 L N 3.694 124.939 121.223 0.036 0.000 2.012 227 L HA -0.103 4.223 4.340 -0.023 0.000 0.210 227 L C 1.840 178.670 176.870 -0.066 0.000 1.073 227 L CA 1.027 55.784 54.840 -0.138 0.000 0.748 227 L CB -0.301 41.598 42.059 -0.266 0.000 0.891 227 L HN 0.560 nan 8.230 nan 0.000 0.431 228 L N -0.378 120.825 121.223 -0.032 0.000 2.191 228 L HA -0.179 4.147 4.340 -0.023 0.000 0.212 228 L C 2.171 179.030 176.870 -0.018 0.000 1.103 228 L CA 1.684 56.512 54.840 -0.020 0.000 0.769 228 L CB -0.740 41.313 42.059 -0.010 0.000 0.908 228 L HN 0.304 nan 8.230 nan 0.000 0.438 229 E N -1.596 118.595 120.200 -0.016 0.000 2.474 229 E HA -0.026 4.310 4.350 -0.023 0.000 0.195 229 E C 0.244 176.830 176.600 -0.024 0.000 1.039 229 E CA -0.301 56.087 56.400 -0.020 0.000 0.881 229 E CB 0.248 29.935 29.700 -0.023 0.000 0.970 229 E HN 0.269 nan 8.360 nan 0.000 0.486 230 D N 2.158 122.547 120.400 -0.017 0.000 2.389 230 D HA -0.033 4.593 4.640 -0.023 0.000 0.263 230 D C -1.415 174.857 176.300 -0.047 0.000 1.255 230 D CA -1.541 52.440 54.000 -0.031 0.000 0.914 230 D CB 1.123 41.913 40.800 -0.017 0.000 1.116 230 D HN 0.008 nan 8.370 nan 0.000 0.502 231 P HA -0.091 nan 4.420 nan 0.000 0.226 231 P C 1.025 178.303 177.300 -0.037 0.000 1.153 231 P CA 0.687 63.763 63.100 -0.041 0.000 0.777 231 P CB 0.410 32.085 31.700 -0.042 0.000 0.794 232 R N -0.286 120.172 120.500 -0.069 0.000 2.073 232 R HA 0.053 4.380 4.340 -0.023 0.000 0.229 232 R C 2.515 178.841 176.300 0.043 0.000 1.120 232 R CA 1.060 57.140 56.100 -0.033 0.000 0.967 232 R CB -0.717 29.484 30.300 -0.165 0.000 0.862 232 R HN 0.236 nan 8.270 nan 0.000 0.436 233 I N 1.028 121.609 120.570 0.019 0.000 2.353 233 I HA -0.199 3.957 4.170 -0.023 0.000 0.248 233 I C 2.023 178.157 176.117 0.028 0.000 1.119 233 I CA 1.162 62.492 61.300 0.050 0.000 1.417 233 I CB -0.206 37.802 38.000 0.013 0.000 1.078 233 I HN 0.077 nan 8.210 nan 0.000 0.421 234 K N 1.182 121.585 120.400 0.005 0.000 2.103 234 K HA -0.170 4.136 4.320 -0.023 0.000 0.207 234 K C 2.259 178.862 176.600 0.005 0.000 1.048 234 K CA 1.615 57.902 56.287 0.000 0.000 0.930 234 K CB -0.252 32.241 32.500 -0.011 0.000 0.716 234 K HN 0.339 nan 8.250 nan 0.000 0.444 235 A N 1.379 124.205 122.820 0.010 0.000 1.929 235 A HA -0.086 4.220 4.320 -0.023 0.000 0.216 235 A C 2.077 179.669 177.584 0.013 0.000 1.176 235 A CA 0.974 53.014 52.037 0.006 0.000 0.628 235 A CB -0.445 18.561 19.000 0.008 0.000 0.816 235 A HN 0.151 nan 8.150 nan 0.000 0.444 236 I N -0.135 120.463 120.570 0.046 0.000 2.226 236 I HA -0.294 3.862 4.170 -0.023 0.000 0.245 236 I C 2.964 179.152 176.117 0.119 0.000 1.100 236 I CA 1.069 62.421 61.300 0.086 0.000 1.374 236 I CB -0.385 37.686 38.000 0.119 0.000 1.057 236 I HN 0.367 nan 8.210 nan 0.000 0.413 237 A N 0.877 123.740 122.820 0.071 0.000 1.877 237 A HA -0.160 4.147 4.320 -0.023 0.000 0.216 237 A C 2.576 180.158 177.584 -0.003 0.000 1.186 237 A CA 1.877 53.934 52.037 0.033 0.000 0.620 237 A CB -0.874 18.125 19.000 -0.001 0.000 0.822 237 A HN 0.424 nan 8.150 nan 0.000 0.443 238 A N -0.279 122.532 122.820 -0.014 0.000 1.908 238 A HA -0.195 4.111 4.320 -0.023 0.000 0.218 238 A C 2.153 179.705 177.584 -0.053 0.000 1.181 238 A CA 2.011 54.029 52.037 -0.032 0.000 0.627 238 A CB -0.507 18.477 19.000 -0.027 0.000 0.818 238 A HN 0.519 nan 8.150 nan 0.000 0.445 239 K N -0.963 119.391 120.400 -0.077 0.000 2.074 239 K HA -0.220 4.086 4.320 -0.023 0.000 0.209 239 K C 1.153 177.609 176.600 -0.241 0.000 1.048 239 K CA 1.728 57.908 56.287 -0.177 0.000 0.926 239 K CB -0.288 32.059 32.500 -0.255 0.000 0.713 239 K HN 0.673 nan 8.250 nan 0.000 0.444 240 H N 0.158 119.202 119.070 -0.044 0.000 2.529 240 H HA 0.110 4.652 4.556 -0.023 0.000 0.277 240 H C -0.277 174.957 175.328 -0.157 0.000 1.004 240 H CA 0.214 56.217 56.048 -0.076 0.000 1.167 240 H CB -0.007 29.706 29.762 -0.082 0.000 1.445 240 H HN 0.337 nan 8.280 nan 0.000 0.554 241 N N 1.389 120.063 118.700 -0.043 0.000 2.725 241 N HA -0.174 4.552 4.740 -0.023 0.000 0.251 241 N C -0.411 175.017 175.510 -0.136 0.000 1.031 241 N CA 0.602 53.610 53.050 -0.070 0.000 0.720 241 N CB -0.210 38.249 38.487 -0.047 0.000 0.930 241 N HN 0.239 nan 8.380 nan 0.000 0.543 242 K N -0.519 119.771 120.400 -0.184 0.000 2.372 242 K HA 0.575 4.881 4.320 -0.023 0.000 0.251 242 K C 0.460 176.973 176.600 -0.145 0.000 1.055 242 K CA -0.454 55.672 56.287 -0.269 0.000 0.879 242 K CB 1.148 33.267 32.500 -0.636 0.000 1.384 242 K HN 0.168 nan 8.250 nan 0.000 0.465 243 T N -2.377 112.107 114.554 -0.116 0.000 2.927 243 T HA 0.208 4.545 4.350 -0.023 0.000 0.281 243 T C 1.182 175.865 174.700 -0.028 0.000 0.998 243 T CA -0.395 61.674 62.100 -0.052 0.000 1.019 243 T CB 0.965 69.817 68.868 -0.026 0.000 1.061 243 T HN 0.440 nan 8.240 nan 0.000 0.518 244 T N 1.428 115.977 114.554 -0.009 0.000 2.720 244 T HA -0.104 4.233 4.350 -0.023 0.000 0.268 244 T C 2.375 177.088 174.700 0.021 0.000 1.037 244 T CA 1.556 63.659 62.100 0.005 0.000 1.144 244 T CB -0.847 68.020 68.868 -0.002 0.000 0.864 244 T HN 0.823 nan 8.240 nan 0.000 0.444 245 A N 1.365 124.199 122.820 0.023 0.000 1.902 245 A HA -0.172 4.134 4.320 -0.023 0.000 0.217 245 A C 2.317 179.939 177.584 0.063 0.000 1.181 245 A CA 1.575 53.638 52.037 0.043 0.000 0.623 245 A CB -0.681 18.345 19.000 0.044 0.000 0.818 245 A HN 0.556 nan 8.150 nan 0.000 0.443 246 Q N -0.572 119.260 119.800 0.054 0.000 2.084 246 Q HA -0.118 4.209 4.340 -0.023 0.000 0.202 246 Q C 2.111 178.227 176.000 0.194 0.000 0.978 246 Q CA 1.639 57.496 55.803 0.090 0.000 0.844 246 Q CB -0.338 28.402 28.738 0.003 0.000 0.898 246 Q HN 0.497 nan 8.270 nan 0.000 0.426 247 V N 0.933 120.941 119.914 0.156 0.000 2.358 247 V HA -0.244 3.863 4.120 -0.023 0.000 0.246 247 V C 2.102 178.289 176.094 0.155 0.000 1.047 247 V CA 1.476 63.899 62.300 0.205 0.000 1.035 247 V CB -0.415 31.483 31.823 0.126 0.000 0.658 247 V HN 0.343 nan 8.190 nan 0.000 0.452 248 L N -0.874 120.417 121.223 0.113 0.000 2.141 248 L HA -0.133 4.193 4.340 -0.023 0.000 0.209 248 L C 2.253 179.220 176.870 0.162 0.000 1.094 248 L CA 1.467 56.387 54.840 0.133 0.000 0.763 248 L CB -0.406 41.705 42.059 0.086 0.000 0.908 248 L HN 0.270 nan 8.230 nan 0.000 0.437 249 I N -0.731 119.902 120.570 0.106 0.000 2.277 249 I HA -0.207 3.949 4.170 -0.023 0.000 0.243 249 I C 2.725 178.833 176.117 -0.016 0.000 1.094 249 I CA 0.671 61.999 61.300 0.048 0.000 1.393 249 I CB -0.136 37.878 38.000 0.023 0.000 1.078 249 I HN 0.137 nan 8.210 nan 0.000 0.417 250 R N 1.082 121.570 120.500 -0.020 0.000 2.120 250 R HA -0.217 4.109 4.340 -0.023 0.000 0.234 250 R C 2.156 178.407 176.300 -0.081 0.000 1.123 250 R CA 1.482 57.485 56.100 -0.161 0.000 0.975 250 R CB -0.866 29.268 30.300 -0.277 0.000 0.866 250 R HN 0.292 nan 8.270 nan 0.000 0.446 251 F N 2.417 122.301 119.950 -0.111 0.000 2.065 251 F HA -0.063 4.450 4.527 -0.024 0.000 0.298 251 F C -1.007 174.740 175.800 -0.088 0.000 1.112 251 F CA 1.140 59.088 58.000 -0.087 0.000 1.212 251 F CB -1.118 37.861 39.000 -0.034 0.000 0.975 251 F HN 0.102 nan 8.300 nan 0.000 0.476 252 P HA -0.145 nan 4.420 nan 0.000 0.223 252 P C 1.887 179.025 177.300 -0.270 0.000 1.151 252 P CA 1.707 64.558 63.100 -0.416 0.000 0.787 252 P CB -0.365 31.196 31.700 -0.233 0.000 0.788 253 M N -0.507 118.965 119.600 -0.213 0.000 2.175 253 M HA -0.129 4.338 4.480 -0.023 0.000 0.264 253 M C 2.191 178.378 176.300 -0.188 0.000 1.063 253 M CA 1.754 56.935 55.300 -0.197 0.000 1.119 253 M CB -0.755 31.693 32.600 -0.254 0.000 1.377 253 M HN -0.048 nan 8.290 nan 0.000 0.415 254 Q N -0.077 119.604 119.800 -0.197 0.000 2.472 254 Q HA -0.024 4.302 4.340 -0.023 0.000 0.208 254 Q C 1.057 176.964 176.000 -0.154 0.000 0.958 254 Q CA 0.528 56.234 55.803 -0.161 0.000 0.932 254 Q CB 0.069 28.725 28.738 -0.138 0.000 1.007 254 Q HN 0.517 nan 8.270 nan 0.000 0.508 255 R N 0.885 121.260 120.500 -0.207 0.000 2.426 255 R HA 0.101 4.427 4.340 -0.023 0.000 0.263 255 R C -0.239 175.973 176.300 -0.147 0.000 0.961 255 R CA -0.157 55.826 56.100 -0.195 0.000 1.086 255 R CB 0.170 30.293 30.300 -0.295 0.000 1.186 255 R HN 0.151 nan 8.270 nan 0.000 0.537 256 N N 0.964 119.588 118.700 -0.127 0.000 2.735 256 N HA -0.181 4.545 4.740 -0.023 0.000 0.248 256 N C -0.768 174.687 175.510 -0.092 0.000 1.083 256 N CA 1.019 54.011 53.050 -0.096 0.000 0.703 256 N CB -1.318 37.124 38.487 -0.076 0.000 1.005 256 N HN 0.300 nan 8.380 nan 0.000 0.550 257 L N -0.501 120.655 121.223 -0.111 0.000 2.334 257 L HA 0.606 4.932 4.340 -0.023 0.000 0.270 257 L C 0.846 177.676 176.870 -0.067 0.000 1.018 257 L CA -1.151 53.634 54.840 -0.092 0.000 0.811 257 L CB 1.472 43.455 42.059 -0.126 0.000 1.271 257 L HN -0.246 nan 8.230 nan 0.000 0.443 258 V N 1.688 121.585 119.914 -0.029 0.000 2.644 258 V HA 0.415 4.521 4.120 -0.023 0.000 0.295 258 V C -0.141 175.961 176.094 0.013 0.000 1.053 258 V CA -0.472 61.834 62.300 0.010 0.000 0.987 258 V CB 2.028 33.889 31.823 0.064 0.000 1.006 258 V HN 0.465 nan 8.190 nan 0.000 0.472 259 V N 6.414 126.333 119.914 0.009 0.000 2.709 259 V HA 0.623 4.729 4.120 -0.023 0.000 0.308 259 V C -0.473 175.630 176.094 0.016 0.000 1.062 259 V CA -0.567 61.744 62.300 0.018 0.000 0.901 259 V CB 1.958 33.777 31.823 -0.006 0.000 1.003 259 V HN 0.800 nan 8.190 nan 0.000 0.425 260 I N 4.697 125.302 120.570 0.059 0.000 2.905 260 I HA 0.565 4.721 4.170 -0.023 0.000 0.297 260 I C -2.611 173.578 176.117 0.119 0.000 1.358 260 I CA -1.803 59.525 61.300 0.047 0.000 0.975 260 I CB 1.235 39.252 38.000 0.028 0.000 1.857 260 I HN 0.371 nan 8.210 nan 0.000 0.612 261 P HA 0.088 nan 4.420 nan 0.000 0.271 261 P C -0.783 176.592 177.300 0.125 0.000 1.218 261 P CA -0.037 63.147 63.100 0.140 0.000 0.780 261 P CB 1.373 33.161 31.700 0.145 0.000 0.901 262 K N 1.529 121.983 120.400 0.090 0.000 2.221 262 K HA 0.531 4.838 4.320 -0.023 0.000 0.258 262 K C -1.180 175.427 176.600 0.012 0.000 0.944 262 K CA -0.485 55.827 56.287 0.041 0.000 0.823 262 K CB 1.262 33.775 32.500 0.021 0.000 1.113 262 K HN 0.479 nan 8.250 nan 0.000 0.431 263 S N 2.121 117.811 115.700 -0.017 0.000 2.535 263 S HA 0.311 4.768 4.470 -0.023 0.000 0.272 263 S C -0.340 174.228 174.600 -0.055 0.000 1.149 263 S CA -0.528 57.654 58.200 -0.030 0.000 0.888 263 S CB 1.176 64.375 63.200 -0.001 0.000 1.110 263 S HN 0.440 nan 8.310 nan 0.000 0.463 264 V N 0.990 120.871 119.914 -0.055 0.000 3.319 264 V HA 0.465 4.571 4.120 -0.023 0.000 0.317 264 V C 0.169 176.237 176.094 -0.044 0.000 1.411 264 V CA -0.039 62.227 62.300 -0.055 0.000 1.112 264 V CB -0.005 31.784 31.823 -0.058 0.000 1.031 264 V HN 0.699 nan 8.190 nan 0.000 0.448 265 T N 2.992 117.525 114.554 -0.035 0.000 2.743 265 T HA 0.412 4.748 4.350 -0.023 0.000 0.292 265 T C -1.827 172.864 174.700 -0.015 0.000 0.972 265 T CA -0.924 61.162 62.100 -0.023 0.000 0.967 265 T CB 1.694 70.553 68.868 -0.015 0.000 0.926 265 T HN 0.122 nan 8.240 nan 0.000 0.459 266 P HA -0.139 nan 4.420 nan 0.000 0.216 266 P C 1.236 178.543 177.300 0.013 0.000 1.154 266 P CA 1.126 64.220 63.100 -0.010 0.000 0.865 266 P CB 0.287 31.981 31.700 -0.010 0.000 0.789 267 E N -1.124 119.086 120.200 0.017 0.000 2.150 267 E HA -0.109 4.227 4.350 -0.023 0.000 0.193 267 E C 2.100 178.730 176.600 0.050 0.000 0.985 267 E CA 0.965 57.384 56.400 0.031 0.000 0.814 267 E CB -0.389 29.324 29.700 0.021 0.000 0.752 267 E HN 0.219 nan 8.360 nan 0.000 0.466 268 R N -0.085 120.440 120.500 0.043 0.000 2.075 268 R HA 0.091 4.418 4.340 -0.023 0.000 0.226 268 R C 2.324 178.686 176.300 0.104 0.000 1.114 268 R CA 0.768 56.905 56.100 0.061 0.000 0.972 268 R CB -0.284 30.038 30.300 0.038 0.000 0.869 268 R HN 0.148 nan 8.270 nan 0.000 0.437 269 I N 0.987 121.602 120.570 0.075 0.000 2.145 269 I HA -0.364 3.792 4.170 -0.023 0.000 0.244 269 I C 2.556 178.826 176.117 0.254 0.000 1.075 269 I CA 1.662 63.019 61.300 0.095 0.000 1.332 269 I CB -0.340 37.626 38.000 -0.056 0.000 1.033 269 I HN 0.238 nan 8.210 nan 0.000 0.410 270 A N -0.151 122.778 122.820 0.181 0.000 1.898 270 A HA -0.254 4.053 4.320 -0.023 0.000 0.216 270 A C 2.319 180.055 177.584 0.253 0.000 1.181 270 A CA 1.790 53.959 52.037 0.221 0.000 0.620 270 A CB -0.646 18.431 19.000 0.128 0.000 0.819 270 A HN 0.520 nan 8.150 nan 0.000 0.442 271 E N 0.159 120.466 120.200 0.178 0.000 2.058 271 E HA -0.263 4.074 4.350 -0.023 0.000 0.194 271 E C 1.554 178.259 176.600 0.175 0.000 0.997 271 E CA 1.560 58.047 56.400 0.145 0.000 0.801 271 E CB -0.220 29.535 29.700 0.092 0.000 0.746 271 E HN 0.538 nan 8.360 nan 0.000 0.450 272 N N 0.012 118.841 118.700 0.214 0.000 2.272 272 N HA -0.163 4.564 4.740 -0.023 0.000 0.185 272 N C 1.370 177.013 175.510 0.222 0.000 1.014 272 N CA 0.778 53.958 53.050 0.217 0.000 0.870 272 N CB -0.444 38.203 38.487 0.266 0.000 0.975 272 N HN 0.232 nan 8.380 nan 0.000 0.433 273 F N 1.341 121.376 119.950 0.141 0.000 2.407 273 F HA 0.079 4.592 4.527 -0.024 0.000 0.299 273 F C 0.655 176.538 175.800 0.139 0.000 1.097 273 F CA 0.620 58.644 58.000 0.039 0.000 1.422 273 F CB 0.181 39.206 39.000 0.042 0.000 1.067 273 F HN -0.177 nan 8.300 nan 0.000 0.539 274 K N 1.077 121.577 120.400 0.167 0.000 2.751 274 K HA 0.183 4.489 4.320 -0.023 0.000 0.252 274 K C 0.280 176.934 176.600 0.090 0.000 1.277 274 K CA 0.103 56.471 56.287 0.134 0.000 1.226 274 K CB 0.129 32.721 32.500 0.152 0.000 1.658 274 K HN 0.182 nan 8.250 nan 0.000 0.303 275 V N -2.604 117.281 119.914 -0.047 0.000 3.166 275 V HA 0.235 4.342 4.120 -0.023 0.000 0.332 275 V C 0.317 176.128 176.094 -0.472 0.000 1.434 275 V CA -0.249 61.973 62.300 -0.129 0.000 1.121 275 V CB -0.628 31.010 31.823 -0.309 0.000 1.062 275 V HN 0.288 nan 8.190 nan 0.000 0.489 276 F N 2.042 121.920 119.950 -0.122 0.000 2.653 276 F HA 0.361 4.874 4.527 -0.023 0.000 0.304 276 F C 1.471 177.236 175.800 -0.059 0.000 1.092 276 F CA 0.103 58.013 58.000 -0.151 0.000 1.279 276 F CB 0.599 39.476 39.000 -0.205 0.000 1.044 276 F HN 0.366 nan 8.300 nan 0.000 0.564 277 D N -0.241 120.262 120.400 0.172 0.000 2.431 277 D HA 0.092 4.719 4.640 -0.023 0.000 0.213 277 D C 0.104 176.550 176.300 0.243 0.000 1.130 277 D CA 0.039 54.146 54.000 0.178 0.000 0.834 277 D CB -0.404 40.496 40.800 0.166 0.000 0.985 277 D HN 0.205 nan 8.370 nan 0.000 0.504 278 F N -0.991 118.927 119.950 -0.054 0.000 2.715 278 F HA 0.751 5.263 4.527 -0.023 0.000 0.318 278 F C -1.626 174.096 175.800 -0.131 0.000 1.141 278 F CA -1.467 56.485 58.000 -0.079 0.000 0.950 278 F CB 1.390 40.333 39.000 -0.095 0.000 1.374 278 F HN -0.206 nan 8.300 nan 0.000 0.477 279 E N 1.696 121.710 120.200 -0.309 0.000 2.278 279 E HA 0.481 4.817 4.350 -0.023 0.000 0.272 279 E C -1.711 174.680 176.600 -0.347 0.000 0.890 279 E CA -0.770 55.392 56.400 -0.397 0.000 0.770 279 E CB 1.968 31.571 29.700 -0.162 0.000 1.212 279 E HN 0.800 nan 8.360 nan 0.000 0.415 280 L N 3.136 124.130 121.223 -0.383 0.000 2.416 280 L HA 0.172 4.499 4.340 -0.023 0.000 0.272 280 L C 0.831 177.689 176.870 -0.019 0.000 1.161 280 L CA -0.162 54.579 54.840 -0.164 0.000 0.845 280 L CB 0.776 42.786 42.059 -0.082 0.000 1.119 280 L HN 0.578 nan 8.230 nan 0.000 0.464 281 S N 1.315 117.076 115.700 0.101 0.000 2.608 281 S HA 0.112 4.569 4.470 -0.023 0.000 0.261 281 S C 1.174 175.797 174.600 0.038 0.000 1.314 281 S CA -0.430 57.814 58.200 0.074 0.000 0.992 281 S CB 1.287 64.547 63.200 0.101 0.000 0.935 281 S HN 0.611 nan 8.310 nan 0.000 0.564 282 S N 0.679 116.393 115.700 0.023 0.000 2.370 282 S HA -0.188 4.269 4.470 -0.023 0.000 0.226 282 S C 1.971 176.578 174.600 0.012 0.000 1.033 282 S CA 1.606 59.813 58.200 0.012 0.000 1.011 282 S CB -0.713 62.489 63.200 0.005 0.000 0.852 282 S HN 0.818 nan 8.310 nan 0.000 0.457 283 Q N 1.837 121.646 119.800 0.015 0.000 2.096 283 Q HA -0.165 4.161 4.340 -0.023 0.000 0.204 283 Q C 1.376 177.375 176.000 -0.003 0.000 0.982 283 Q CA 1.838 57.644 55.803 0.005 0.000 0.850 283 Q CB -0.641 28.104 28.738 0.011 0.000 0.901 283 Q HN 0.390 nan 8.270 nan 0.000 0.422 284 D N -0.824 119.592 120.400 0.027 0.000 2.123 284 D HA -0.169 4.458 4.640 -0.023 0.000 0.196 284 D C 1.748 178.029 176.300 -0.031 0.000 0.992 284 D CA 1.318 55.332 54.000 0.024 0.000 0.833 284 D CB -0.084 40.782 40.800 0.111 0.000 0.954 284 D HN 0.322 nan 8.370 nan 0.000 0.455 285 M N 0.471 120.078 119.600 0.012 0.000 2.132 285 M HA -0.082 4.385 4.480 -0.023 0.000 0.263 285 M C 2.248 178.555 176.300 0.011 0.000 1.065 285 M CA 1.134 56.471 55.300 0.061 0.000 1.122 285 M CB -1.361 31.294 32.600 0.091 0.000 1.365 285 M HN -0.041 nan 8.290 nan 0.000 0.411 286 T N 0.524 115.065 114.554 -0.022 0.000 2.708 286 T HA -0.118 4.218 4.350 -0.023 0.000 0.266 286 T C 1.860 176.478 174.700 -0.137 0.000 1.037 286 T CA 2.010 64.080 62.100 -0.050 0.000 1.146 286 T CB -0.502 68.346 68.868 -0.034 0.000 0.865 286 T HN 0.392 nan 8.240 nan 0.000 0.435 287 T N 2.679 117.125 114.554 -0.180 0.000 2.607 287 T HA -0.048 4.289 4.350 -0.023 0.000 0.267 287 T C 2.006 176.255 174.700 -0.750 0.000 1.049 287 T CA 1.140 63.034 62.100 -0.343 0.000 1.162 287 T CB -0.634 68.103 68.868 -0.218 0.000 0.863 287 T HN 0.237 nan 8.240 nan 0.000 0.424 288 L N 0.287 121.134 121.223 -0.626 0.000 2.083 288 L HA -0.051 4.275 4.340 -0.023 0.000 0.209 288 L C 2.533 179.076 176.870 -0.544 0.000 1.083 288 L CA 1.040 55.401 54.840 -0.797 0.000 0.752 288 L CB -0.569 40.916 42.059 -0.956 0.000 0.899 288 L HN 0.246 nan 8.230 nan 0.000 0.433 289 L N -0.407 120.677 121.223 -0.231 0.000 2.191 289 L HA -0.185 4.142 4.340 -0.023 0.000 0.212 289 L C 2.718 179.567 176.870 -0.034 0.000 1.103 289 L CA 1.407 56.254 54.840 0.012 0.000 0.769 289 L CB -0.412 41.691 42.059 0.074 0.000 0.908 289 L HN 0.411 nan 8.230 nan 0.000 0.438 290 S N -1.570 114.033 115.700 -0.162 0.000 2.522 290 S HA -0.126 4.331 4.470 -0.023 0.000 0.227 290 S C 1.553 176.220 174.600 0.112 0.000 0.986 290 S CA 0.268 58.433 58.200 -0.058 0.000 0.929 290 S CB -0.383 62.768 63.200 -0.083 0.000 0.769 290 S HN 0.366 nan 8.310 nan 0.000 0.529 291 Y N 2.206 122.559 120.300 0.089 0.000 2.578 291 Y HA 0.347 4.883 4.550 -0.023 0.000 0.297 291 Y C 0.984 177.027 175.900 0.237 0.000 1.176 291 Y CA -1.519 56.678 58.100 0.162 0.000 1.315 291 Y CB -1.611 36.975 38.460 0.210 0.000 1.031 291 Y HN 0.355 nan 8.280 nan 0.000 0.524 292 N N 1.578 120.467 118.700 0.315 0.000 2.412 292 N HA -0.065 4.662 4.740 -0.023 0.000 0.254 292 N C 1.011 176.654 175.510 0.221 0.000 1.232 292 N CA 0.441 53.656 53.050 0.275 0.000 0.880 292 N CB 0.419 39.010 38.487 0.173 0.000 1.076 292 N HN 0.251 nan 8.380 nan 0.000 0.458 293 R N 2.011 122.656 120.500 0.241 0.000 2.541 293 R HA 0.169 4.495 4.340 -0.023 0.000 0.332 293 R C -0.441 175.980 176.300 0.202 0.000 0.951 293 R CA -0.270 55.932 56.100 0.170 0.000 1.136 293 R CB 0.021 30.377 30.300 0.093 0.000 1.449 293 R HN 0.667 nan 8.270 nan 0.000 0.531 294 N N 0.647 119.467 118.700 0.201 0.000 2.708 294 N HA -0.254 4.473 4.740 -0.023 0.000 0.251 294 N C -1.421 174.227 175.510 0.231 0.000 1.017 294 N CA 1.330 54.478 53.050 0.163 0.000 0.742 294 N CB -1.177 37.378 38.487 0.113 0.000 0.943 294 N HN 0.370 nan 8.380 nan 0.000 0.539 295 W N 1.386 122.773 121.300 0.145 0.000 2.316 295 W HA 0.381 5.025 4.660 -0.027 0.000 0.308 295 W C 0.109 176.778 176.519 0.251 0.000 1.106 295 W CA -0.768 56.688 57.345 0.184 0.000 1.262 295 W CB 0.595 30.176 29.460 0.203 0.000 1.233 295 W HN -0.047 nan 8.180 nan 0.000 0.447 296 R N 5.029 125.205 120.500 -0.539 0.000 2.338 296 R HA 0.272 4.599 4.340 -0.023 0.000 0.317 296 R C 0.766 176.628 176.300 -0.731 0.000 0.968 296 R CA -0.590 55.206 56.100 -0.507 0.000 0.849 296 R CB 1.818 31.944 30.300 -0.290 0.000 1.128 296 R HN 0.485 nan 8.270 nan 0.000 0.448 297 V N 1.432 121.042 119.914 -0.508 0.000 2.295 297 V HA -0.220 3.887 4.120 -0.023 0.000 0.246 297 V C 0.746 177.101 176.094 0.435 0.000 1.049 297 V CA 1.392 63.696 62.300 0.007 0.000 1.024 297 V CB 0.010 31.970 31.823 0.228 0.000 0.648 297 V HN 0.776 nan 8.190 nan 0.000 0.447 298 C N 0.781 120.327 119.300 0.410 0.000 2.242 298 C HA 0.735 5.181 4.460 -0.023 0.000 0.317 298 C C 1.190 176.459 174.990 0.465 0.000 1.087 298 C CA -0.337 59.006 59.018 0.542 0.000 1.535 298 C CB -0.207 28.013 27.740 0.800 0.000 1.893 298 C HN 0.520 nan 8.230 nan 0.000 0.426 299 A N 2.467 125.438 122.820 0.252 0.000 2.431 299 A HA 0.372 4.678 4.320 -0.023 0.000 0.239 299 A C 1.046 178.847 177.584 0.363 0.000 1.230 299 A CA -0.004 52.229 52.037 0.327 0.000 0.928 299 A CB -0.089 18.993 19.000 0.137 0.000 1.006 299 A HN 0.947 nan 8.150 nan 0.000 0.520 300 L N 0.053 121.318 121.223 0.070 0.000 3.713 300 L HA -0.194 4.132 4.340 -0.023 0.000 0.499 300 L C 0.481 177.353 176.870 0.005 0.000 1.281 300 L CA -0.112 54.658 54.840 -0.117 0.000 0.796 300 L CB -1.069 40.769 42.059 -0.368 0.000 1.535 300 L HN 0.528 nan 8.230 nan 0.000 0.851 301 L N -0.350 120.814 121.223 -0.099 0.000 2.376 301 L HA -0.116 4.210 4.340 -0.023 0.000 0.219 301 L C 2.223 179.008 176.870 -0.143 0.000 1.133 301 L CA 1.379 56.157 54.840 -0.104 0.000 0.816 301 L CB -0.244 41.741 42.059 -0.124 0.000 0.933 301 L HN 0.753 nan 8.230 nan 0.000 0.449 302 S N -1.964 113.641 115.700 -0.157 0.000 2.555 302 S HA -0.085 4.371 4.470 -0.023 0.000 0.230 302 S C 1.326 175.851 174.600 -0.125 0.000 0.978 302 S CA 0.214 58.325 58.200 -0.147 0.000 0.934 302 S CB -0.497 62.601 63.200 -0.170 0.000 0.766 302 S HN 0.452 nan 8.310 nan 0.000 0.533 303 C N 2.384 121.623 119.300 -0.102 0.000 3.115 303 C HA 0.336 4.783 4.460 -0.023 0.000 0.277 303 C C 2.437 177.328 174.990 -0.166 0.000 1.460 303 C CA -0.073 58.922 59.018 -0.037 0.000 1.789 303 C CB -1.210 26.564 27.740 0.057 0.000 2.674 303 C HN 0.804 nan 8.230 nan 0.000 0.582 304 T N -1.756 112.532 114.554 -0.443 0.000 2.977 304 T HA -0.106 4.231 4.350 -0.023 0.000 0.271 304 T C 1.449 176.005 174.700 -0.240 0.000 1.105 304 T CA 1.840 63.463 62.100 -0.796 0.000 1.116 304 T CB -0.246 68.313 68.868 -0.515 0.000 0.878 304 T HN 0.410 nan 8.240 nan 0.000 0.509 305 S N 0.005 115.649 115.700 -0.094 0.000 2.548 305 S HA 0.092 4.548 4.470 -0.023 0.000 0.215 305 S C 0.590 175.224 174.600 0.056 0.000 0.976 305 S CA -0.514 57.684 58.200 -0.002 0.000 0.908 305 S CB -0.390 62.788 63.200 -0.035 0.000 0.781 305 S HN 0.671 nan 8.310 nan 0.000 0.519 306 H N 3.466 122.534 119.070 -0.004 0.000 2.848 306 H HA 0.070 4.613 4.556 -0.022 0.000 0.317 306 H C 1.331 176.697 175.328 0.064 0.000 1.046 306 H CA 0.542 56.607 56.048 0.029 0.000 1.470 306 H CB 0.713 30.506 29.762 0.051 0.000 1.483 306 H HN 0.287 nan 8.280 nan 0.000 0.548 307 K N 3.433 123.831 120.400 -0.003 0.000 2.173 307 K HA -0.178 4.128 4.320 -0.023 0.000 0.207 307 K C 0.011 176.720 176.600 0.182 0.000 1.046 307 K CA 2.030 58.358 56.287 0.068 0.000 0.929 307 K CB 0.213 32.690 32.500 -0.038 0.000 0.720 307 K HN 0.431 nan 8.250 nan 0.000 0.453 308 D N -0.006 120.624 120.400 0.383 0.000 2.463 308 D HA 0.001 4.627 4.640 -0.023 0.000 0.224 308 D C -0.702 175.579 176.300 -0.032 0.000 1.174 308 D CA -0.375 53.697 54.000 0.120 0.000 0.829 308 D CB -0.211 40.619 40.800 0.051 0.000 0.993 308 D HN 0.195 nan 8.370 nan 0.000 0.497 309 Y N 3.502 123.758 120.300 -0.074 0.000 2.802 309 Y HA -0.013 4.522 4.550 -0.024 0.000 0.333 309 Y C -1.158 174.519 175.900 -0.371 0.000 1.244 309 Y CA -1.228 56.710 58.100 -0.269 0.000 1.558 309 Y CB 0.915 39.195 38.460 -0.299 0.000 1.233 309 Y HN -0.027 nan 8.280 nan 0.000 0.547 310 P HA -0.143 nan 4.420 nan 0.000 0.221 310 P C 0.454 177.391 177.300 -0.606 0.000 1.150 310 P CA 1.385 63.956 63.100 -0.882 0.000 0.800 310 P CB 0.125 31.144 31.700 -1.136 0.000 0.787 311 F N -1.480 118.015 119.950 -0.758 0.000 2.664 311 F HA 0.181 4.693 4.527 -0.025 0.000 0.303 311 F C 2.218 178.052 175.800 0.057 0.000 1.092 311 F CA -0.526 57.302 58.000 -0.285 0.000 1.305 311 F CB -1.057 37.801 39.000 -0.237 0.000 1.054 311 F HN -0.035 nan 8.300 nan 0.000 0.565 312 H N -0.026 119.259 119.070 0.359 0.000 2.326 312 H HA -0.013 4.530 4.556 -0.022 0.000 0.301 312 H C 0.989 176.418 175.328 0.168 0.000 1.081 312 H CA 0.835 57.045 56.048 0.271 0.000 1.334 312 H CB -0.179 29.714 29.762 0.218 0.000 1.385 312 H HN 0.111 nan 8.280 nan 0.000 0.504 313 E N 1.325 121.664 120.200 0.231 0.000 2.436 313 E HA -0.091 4.245 4.350 -0.023 0.000 0.262 313 E C 1.424 178.125 176.600 0.168 0.000 1.063 313 E CA 0.105 56.589 56.400 0.139 0.000 0.944 313 E CB 0.964 30.683 29.700 0.032 0.000 0.950 313 E HN 0.478 nan 8.360 nan 0.000 0.444 314 E N 1.712 122.015 120.200 0.172 0.000 2.038 314 E HA -0.185 4.151 4.350 -0.023 0.000 0.195 314 E C 0.310 177.103 176.600 0.322 0.000 1.000 314 E CA 1.354 57.898 56.400 0.239 0.000 0.803 314 E CB 0.133 30.009 29.700 0.293 0.000 0.750 314 E HN 0.367 nan 8.360 nan 0.000 0.448 315 F N 0.000 120.000 119.950 0.083 0.000 2.286 315 F HA 0.000 4.513 4.527 -0.023 0.000 0.279 315 F CA 0.000 58.039 58.000 0.065 0.000 1.383 315 F CB 0.000 38.978 39.000 -0.036 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574