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 2pev_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 0.000 176.375 176.300 0.125 0.000 1.140 0 M CA 0.000 55.341 55.300 0.068 0.000 0.988 0 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 1 A N 2.158 125.009 122.820 0.052 0.000 2.587 1 A HA 0.310 4.649 4.320 0.032 0.000 0.235 1 A C 0.983 178.616 177.584 0.081 0.000 1.044 1 A CA 0.700 52.756 52.037 0.031 0.000 0.754 1 A CB -0.158 18.845 19.000 0.005 0.000 0.968 1 A HN 1.186 nan 8.150 nan 0.000 0.509 2 S N 2.389 118.094 115.700 0.008 0.000 2.501 2 S HA 0.110 4.599 4.470 0.032 0.000 0.220 2 S C 0.757 175.389 174.600 0.054 0.000 0.997 2 S CA 0.231 58.441 58.200 0.017 0.000 0.919 2 S CB 0.048 63.103 63.200 -0.241 0.000 0.778 2 S HN 0.740 nan 8.310 nan 0.000 0.523 3 R N -0.152 120.353 120.500 0.009 0.000 2.807 3 R HA 0.676 5.035 4.340 0.032 0.000 0.276 3 R C -1.457 174.820 176.300 -0.037 0.000 0.979 3 R CA -0.730 55.355 56.100 -0.024 0.000 0.928 3 R CB 1.903 32.182 30.300 -0.035 0.000 1.191 3 R HN 0.264 nan 8.270 nan 0.000 0.471 4 I N 2.086 122.613 120.570 -0.072 0.000 2.474 4 I HA 0.271 4.460 4.170 0.032 0.000 0.294 4 I C -1.014 175.059 176.117 -0.073 0.000 1.005 4 I CA -1.291 59.968 61.300 -0.069 0.000 1.113 4 I CB 1.579 39.533 38.000 -0.077 0.000 1.289 4 I HN 0.432 nan 8.210 nan 0.000 0.436 5 L N 8.107 129.301 121.223 -0.049 0.000 2.319 5 L HA 0.398 4.757 4.340 0.032 0.000 0.280 5 L C -0.886 175.964 176.870 -0.035 0.000 1.099 5 L CA 0.305 55.124 54.840 -0.035 0.000 0.828 5 L CB 0.537 42.582 42.059 -0.024 0.000 1.150 5 L HN 0.494 nan 8.230 nan 0.000 0.442 6 L N 4.039 125.249 121.223 -0.020 0.000 2.416 6 L HA 0.351 4.710 4.340 0.032 0.000 0.262 6 L C 1.146 178.018 176.870 0.002 0.000 1.093 6 L CA -0.698 54.138 54.840 -0.008 0.000 0.801 6 L CB 0.649 42.723 42.059 0.025 0.000 1.191 6 L HN 0.761 nan 8.230 nan 0.000 0.459 7 N N 0.474 119.177 118.700 0.006 0.000 2.571 7 N HA -0.155 4.604 4.740 0.032 0.000 0.189 7 N C 0.615 176.142 175.510 0.029 0.000 1.154 7 N CA 0.428 53.486 53.050 0.013 0.000 0.907 7 N CB -0.544 37.949 38.487 0.008 0.000 0.977 7 N HN 0.657 nan 8.380 nan 0.000 0.449 8 N N -0.663 118.053 118.700 0.026 0.000 2.280 8 N HA 0.119 4.878 4.740 0.032 0.000 0.192 8 N C 1.098 176.611 175.510 0.004 0.000 1.109 8 N CA 0.527 53.584 53.050 0.011 0.000 0.855 8 N CB -0.191 38.286 38.487 -0.018 0.000 0.974 8 N HN 0.282 nan 8.380 nan 0.000 0.482 9 G N -0.930 107.877 108.800 0.011 0.000 2.199 9 G HA2 -0.190 3.789 3.960 0.032 0.000 0.254 9 G HA3 -0.190 3.789 3.960 0.032 0.000 0.254 9 G C 0.217 175.125 174.900 0.014 0.000 0.982 9 G CA 0.256 45.360 45.100 0.007 0.000 0.632 9 G HN 0.831 nan 8.290 nan 0.000 0.529 10 A N -0.189 122.651 122.820 0.034 0.000 2.279 10 A HA 0.785 5.124 4.320 0.032 0.000 0.303 10 A C 0.262 177.886 177.584 0.067 0.000 1.108 10 A CA -0.163 51.915 52.037 0.069 0.000 0.830 10 A CB 0.743 19.817 19.000 0.123 0.000 1.106 10 A HN 0.334 nan 8.150 nan 0.000 0.493 11 K N 0.588 121.031 120.400 0.071 0.000 2.159 11 K HA 0.504 4.843 4.320 0.032 0.000 0.266 11 K C -0.830 175.724 176.600 -0.077 0.000 0.975 11 K CA -0.058 56.229 56.287 0.001 0.000 0.865 11 K CB 1.811 34.314 32.500 0.004 0.000 1.087 11 K HN 0.748 nan 8.250 nan 0.000 0.446 12 M N 4.443 123.863 119.600 -0.300 0.000 2.243 12 M HA 0.365 4.864 4.480 0.032 0.000 0.324 12 M C -2.561 173.479 176.300 -0.432 0.000 1.031 12 M CA -2.133 52.679 55.300 -0.813 0.000 0.949 12 M CB 1.732 33.761 32.600 -0.952 0.000 1.615 12 M HN 0.214 nan 8.290 nan 0.000 0.430 13 P HA 0.047 nan 4.420 nan 0.000 0.267 13 P C 0.543 177.891 177.300 0.081 0.000 1.205 13 P CA 0.033 63.126 63.100 -0.013 0.000 0.765 13 P CB 0.186 31.977 31.700 0.152 0.000 0.828 14 I N 0.749 121.380 120.570 0.102 0.000 2.676 14 I HA 0.029 4.218 4.170 0.032 0.000 0.259 14 I C 0.177 176.372 176.117 0.129 0.000 1.194 14 I CA 1.160 62.509 61.300 0.083 0.000 1.473 14 I CB -0.068 37.947 38.000 0.025 0.000 1.096 14 I HN 0.122 nan 8.210 nan 0.000 0.443 15 L N 2.733 124.082 121.223 0.209 0.000 2.295 15 L HA 0.685 5.044 4.340 0.032 0.000 0.285 15 L C 0.245 177.235 176.870 0.200 0.000 1.035 15 L CA 0.154 55.092 54.840 0.164 0.000 0.806 15 L CB 1.038 43.181 42.059 0.140 0.000 1.214 15 L HN 0.284 nan 8.230 nan 0.000 0.426 16 G N 3.175 111.977 108.800 0.004 0.000 2.680 16 G HA2 0.534 4.513 3.960 0.032 0.000 0.290 16 G HA3 0.534 4.513 3.960 0.032 0.000 0.290 16 G C -1.869 173.105 174.900 0.122 0.000 1.355 16 G CA -0.572 44.401 45.100 -0.213 0.000 0.903 16 G HN 0.385 nan 8.290 nan 0.000 0.474 17 L N 1.372 122.651 121.223 0.094 0.000 2.264 17 L HA 0.712 5.072 4.340 0.032 0.000 0.289 17 L C 0.817 177.694 176.870 0.012 0.000 1.044 17 L CA -0.236 54.606 54.840 0.003 0.000 0.807 17 L CB 0.897 42.811 42.059 -0.242 0.000 1.192 17 L HN 0.658 nan 8.230 nan 0.000 0.425 18 G N 1.943 110.772 108.800 0.048 0.000 2.503 18 G HA2 0.419 4.398 3.960 0.032 0.000 0.257 18 G HA3 0.419 4.398 3.960 0.032 0.000 0.257 18 G C 0.421 175.358 174.900 0.060 0.000 1.214 18 G CA 0.308 45.461 45.100 0.088 0.000 0.839 18 G HN 0.810 nan 8.290 nan 0.000 0.559 19 T N -2.837 111.781 114.554 0.106 0.000 3.087 19 T HA 0.056 4.425 4.350 0.032 0.000 0.283 19 T C 0.105 174.795 174.700 -0.018 0.000 0.956 19 T CA -0.508 61.641 62.100 0.082 0.000 0.894 19 T CB -0.090 68.881 68.868 0.172 0.000 1.160 19 T HN 0.452 nan 8.240 nan 0.000 0.532 20 W N 3.895 124.888 121.300 -0.512 0.000 2.308 20 W HA 0.448 5.130 4.660 0.036 0.000 0.324 20 W C 0.549 176.845 176.519 -0.372 0.000 1.387 20 W CA -0.424 56.381 57.345 -0.899 0.000 1.250 20 W CB 0.087 28.897 29.460 -1.085 0.000 1.257 20 W HN 0.435 nan 8.180 nan 0.000 0.554 21 K N 2.036 122.158 120.400 -0.464 0.000 3.548 21 K HA -0.186 4.153 4.320 0.032 0.000 0.296 21 K C 0.299 176.756 176.600 -0.239 0.000 1.324 21 K CA 1.051 57.056 56.287 -0.468 0.000 0.976 21 K CB -1.854 30.179 32.500 -0.779 0.000 1.294 21 K HN 0.368 nan 8.250 nan 0.000 0.464 22 S N 2.523 118.136 115.700 -0.146 0.000 2.465 22 S HA 0.196 4.685 4.470 0.032 0.000 0.280 22 S C -2.161 172.411 174.600 -0.045 0.000 1.232 22 S CA -0.790 57.359 58.200 -0.085 0.000 1.066 22 S CB 0.579 63.751 63.200 -0.047 0.000 0.929 22 S HN 0.001 nan 8.310 nan 0.000 0.494 23 P HA 0.110 nan 4.420 nan 0.000 0.269 23 P C -1.750 175.548 177.300 -0.005 0.000 1.209 23 P CA -1.307 61.778 63.100 -0.025 0.000 0.776 23 P CB 0.145 31.825 31.700 -0.033 0.000 0.876 24 P HA -0.109 nan 4.420 nan 0.000 0.220 24 P C 1.249 178.554 177.300 0.009 0.000 1.148 24 P CA 1.583 64.695 63.100 0.019 0.000 0.803 24 P CB -0.304 31.413 31.700 0.028 0.000 0.782 25 G N -0.682 108.118 108.800 0.001 0.000 2.920 25 G HA2 -0.094 3.885 3.960 0.032 0.000 0.208 25 G HA3 -0.094 3.885 3.960 0.032 0.000 0.208 25 G C 1.299 176.194 174.900 -0.009 0.000 1.159 25 G CA 0.159 45.257 45.100 -0.002 0.000 0.784 25 G HN 0.325 nan 8.290 nan 0.000 0.535 26 Q N -1.137 118.656 119.800 -0.013 0.000 2.288 26 Q HA 0.219 4.579 4.340 0.032 0.000 0.256 26 Q C 2.097 178.084 176.000 -0.022 0.000 0.835 26 Q CA -0.131 55.660 55.803 -0.020 0.000 0.958 26 Q CB 0.714 29.435 28.738 -0.029 0.000 1.125 26 Q HN 0.237 nan 8.270 nan 0.000 0.513 27 V N 0.698 120.604 119.914 -0.015 0.000 2.667 27 V HA -0.175 3.964 4.120 0.032 0.000 0.252 27 V C 1.777 177.862 176.094 -0.015 0.000 1.065 27 V CA 2.096 64.387 62.300 -0.015 0.000 1.083 27 V CB -0.093 31.733 31.823 0.005 0.000 0.692 27 V HN 0.387 nan 8.190 nan 0.000 0.468 28 T N 0.074 114.623 114.554 -0.009 0.000 2.674 28 T HA -0.245 4.124 4.350 0.032 0.000 0.265 28 T C 1.749 176.436 174.700 -0.021 0.000 1.039 28 T CA 2.053 64.146 62.100 -0.010 0.000 1.150 28 T CB -0.254 68.612 68.868 -0.005 0.000 0.864 28 T HN 0.746 nan 8.240 nan 0.000 0.427 29 E N 1.089 121.276 120.200 -0.022 0.000 2.110 29 E HA -0.132 4.237 4.350 0.032 0.000 0.193 29 E C 2.366 178.942 176.600 -0.041 0.000 0.988 29 E CA 1.040 57.424 56.400 -0.027 0.000 0.804 29 E CB -0.258 29.429 29.700 -0.022 0.000 0.745 29 E HN 0.464 nan 8.360 nan 0.000 0.458 30 A N 0.637 123.427 122.820 -0.049 0.000 1.883 30 A HA -0.149 4.190 4.320 0.032 0.000 0.217 30 A C 2.418 179.938 177.584 -0.107 0.000 1.186 30 A CA 1.646 53.636 52.037 -0.077 0.000 0.624 30 A CB -0.706 18.248 19.000 -0.077 0.000 0.822 30 A HN 0.243 nan 8.150 nan 0.000 0.444 31 V N -0.045 119.820 119.914 -0.082 0.000 2.453 31 V HA -0.230 3.909 4.120 0.032 0.000 0.247 31 V C 2.410 178.460 176.094 -0.073 0.000 1.048 31 V CA 2.201 64.448 62.300 -0.088 0.000 1.049 31 V CB -0.650 31.147 31.823 -0.044 0.000 0.672 31 V HN 0.534 nan 8.190 nan 0.000 0.457 32 K N -0.162 120.208 120.400 -0.051 0.000 2.032 32 K HA -0.154 4.185 4.320 0.032 0.000 0.209 32 K C 2.101 178.674 176.600 -0.045 0.000 1.048 32 K CA 1.551 57.815 56.287 -0.038 0.000 0.927 32 K CB -0.482 32.002 32.500 -0.027 0.000 0.712 32 K HN 0.306 nan 8.250 nan 0.000 0.441 33 V N 1.465 121.347 119.914 -0.054 0.000 2.287 33 V HA -0.298 3.841 4.120 0.032 0.000 0.248 33 V C 2.380 178.433 176.094 -0.067 0.000 1.053 33 V CA 2.089 64.360 62.300 -0.049 0.000 1.027 33 V CB -0.772 31.024 31.823 -0.044 0.000 0.646 33 V HN 0.400 nan 8.190 nan 0.000 0.447 34 A N -0.015 122.717 122.820 -0.147 0.000 1.873 34 A HA -0.234 4.105 4.320 0.032 0.000 0.218 34 A C 2.178 179.734 177.584 -0.047 0.000 1.193 34 A CA 2.292 54.181 52.037 -0.246 0.000 0.629 34 A CB -0.633 18.005 19.000 -0.603 0.000 0.826 34 A HN 0.517 nan 8.150 nan 0.000 0.447 35 I N -0.213 120.327 120.570 -0.049 0.000 2.226 35 I HA -0.237 3.952 4.170 0.032 0.000 0.245 35 I C 1.763 177.859 176.117 -0.035 0.000 1.100 35 I CA 1.474 62.764 61.300 -0.017 0.000 1.374 35 I CB -0.493 37.501 38.000 -0.009 0.000 1.057 35 I HN 0.252 nan 8.210 nan 0.000 0.413 36 D N 0.393 120.773 120.400 -0.033 0.000 2.178 36 D HA -0.126 4.533 4.640 0.032 0.000 0.201 36 D C 2.037 178.312 176.300 -0.042 0.000 0.980 36 D CA 1.471 55.453 54.000 -0.029 0.000 0.842 36 D CB -0.078 40.711 40.800 -0.018 0.000 0.948 36 D HN 0.376 nan 8.370 nan 0.000 0.472 37 V N -3.787 116.094 119.914 -0.055 0.000 3.647 37 V HA 0.562 4.701 4.120 0.032 0.000 0.279 37 V C 1.314 177.217 176.094 -0.317 0.000 1.314 37 V CA 0.794 63.044 62.300 -0.084 0.000 1.125 37 V CB 0.394 32.221 31.823 0.008 0.000 0.907 37 V HN 0.214 nan 8.190 nan 0.000 0.434 38 G N -1.185 107.381 108.800 -0.390 0.000 2.296 38 G HA2 -0.193 3.786 3.960 0.032 0.000 0.188 38 G HA3 -0.193 3.786 3.960 0.032 0.000 0.188 38 G C -0.235 174.226 174.900 -0.731 0.000 1.000 38 G CA -0.135 44.599 45.100 -0.609 0.000 0.672 38 G HN 0.481 nan 8.290 nan 0.000 0.483 39 Y N 1.226 121.069 120.300 -0.761 0.000 2.597 39 Y HA 0.493 5.062 4.550 0.031 0.000 0.336 39 Y C 1.811 177.682 175.900 -0.049 0.000 1.216 39 Y CA 0.255 58.188 58.100 -0.279 0.000 1.463 39 Y CB 0.632 39.020 38.460 -0.119 0.000 1.303 39 Y HN 0.006 nan 8.280 nan 0.000 0.576 40 R N 0.652 121.308 120.500 0.261 0.000 2.487 40 R HA 0.061 4.420 4.340 0.032 0.000 0.272 40 R C -0.493 176.008 176.300 0.334 0.000 0.928 40 R CA 0.005 56.244 56.100 0.230 0.000 1.077 40 R CB 0.178 30.589 30.300 0.184 0.000 1.265 40 R HN 0.762 nan 8.270 nan 0.000 0.537 41 H N 0.818 120.050 119.070 0.269 0.000 2.547 41 H HA 0.412 4.986 4.556 0.031 0.000 0.342 41 H C -0.941 174.544 175.328 0.261 0.000 1.048 41 H CA -0.651 55.571 56.048 0.289 0.000 1.204 41 H CB 1.142 31.053 29.762 0.249 0.000 1.493 41 H HN -0.200 nan 8.280 nan 0.000 0.511 42 I N 4.398 125.228 120.570 0.432 0.000 2.436 42 I HA 0.113 4.302 4.170 0.032 0.000 0.289 42 I C -0.390 175.907 176.117 0.300 0.000 1.010 42 I CA -0.609 60.827 61.300 0.227 0.000 1.098 42 I CB 1.447 39.532 38.000 0.141 0.000 1.266 42 I HN 0.734 nan 8.210 nan 0.000 0.434 43 D N 5.115 125.635 120.400 0.201 0.000 2.280 43 D HA 0.537 5.196 4.640 0.032 0.000 0.236 43 D C -0.843 175.604 176.300 0.244 0.000 1.082 43 D CA 0.118 54.265 54.000 0.245 0.000 0.834 43 D CB 0.988 41.919 40.800 0.220 0.000 1.100 43 D HN 0.521 nan 8.370 nan 0.000 0.486 44 C N 2.776 122.193 119.300 0.195 0.000 2.973 44 C HA 1.047 5.526 4.460 0.032 0.000 0.329 44 C C -0.386 174.555 174.990 -0.082 0.000 1.327 44 C CA -0.588 58.525 59.018 0.159 0.000 1.632 44 C CB 0.999 28.802 27.740 0.106 0.000 2.098 44 C HN 0.800 nan 8.230 nan 0.000 0.469 45 A N -0.811 121.819 122.820 -0.316 0.000 2.594 45 A HA 0.582 4.921 4.320 0.032 0.000 0.296 45 A C -0.079 177.334 177.584 -0.285 0.000 1.061 45 A CA -0.254 51.476 52.037 -0.511 0.000 0.689 45 A CB 0.206 18.498 19.000 -1.179 0.000 1.280 45 A HN 1.068 nan 8.150 nan 0.000 0.406 46 H N 1.341 120.308 119.070 -0.171 0.000 2.352 46 H HA -0.114 4.461 4.556 0.032 0.000 0.299 46 H C 1.623 176.820 175.328 -0.219 0.000 1.097 46 H CA 3.109 59.093 56.048 -0.107 0.000 1.311 46 H CB 0.304 30.035 29.762 -0.052 0.000 1.377 46 H HN 0.460 nan 8.280 nan 0.000 0.504 47 V N 0.177 119.776 119.914 -0.525 0.000 2.913 47 V HA -0.216 3.923 4.120 0.032 0.000 0.260 47 V C 1.296 177.234 176.094 -0.261 0.000 1.098 47 V CA 1.372 63.115 62.300 -0.928 0.000 1.121 47 V CB -0.771 30.174 31.823 -1.464 0.000 0.714 47 V HN 0.518 nan 8.190 nan 0.000 0.487 48 Y N 0.311 120.546 120.300 -0.110 0.000 2.509 48 Y HA 0.047 4.617 4.550 0.033 0.000 0.293 48 Y C 1.872 177.811 175.900 0.065 0.000 1.133 48 Y CA 0.043 58.187 58.100 0.073 0.000 1.283 48 Y CB -0.875 37.680 38.460 0.158 0.000 1.001 48 Y HN 0.479 nan 8.280 nan 0.000 0.555 49 Q N -0.220 119.653 119.800 0.121 0.000 2.460 49 Q HA -0.252 4.107 4.340 0.032 0.000 0.248 49 Q C -0.072 175.990 176.000 0.104 0.000 0.847 49 Q CA 0.835 56.693 55.803 0.092 0.000 1.214 49 Q CB -2.014 26.806 28.738 0.136 0.000 1.523 49 Q HN 0.671 nan 8.270 nan 0.000 0.602 50 N N -1.603 117.175 118.700 0.129 0.000 2.240 50 N HA 0.100 4.859 4.740 0.032 0.000 0.240 50 N C 0.519 176.090 175.510 0.101 0.000 1.277 50 N CA -0.065 53.051 53.050 0.110 0.000 0.873 50 N CB 0.331 38.888 38.487 0.116 0.000 1.222 50 N HN 0.202 nan 8.380 nan 0.000 0.507 51 E N 0.408 120.668 120.200 0.099 0.000 2.150 51 E HA -0.161 4.208 4.350 0.032 0.000 0.193 51 E C 0.982 177.619 176.600 0.062 0.000 0.985 51 E CA 0.775 57.227 56.400 0.085 0.000 0.814 51 E CB -0.037 29.718 29.700 0.091 0.000 0.752 51 E HN 0.355 nan 8.360 nan 0.000 0.466 52 N N 1.317 120.053 118.700 0.061 0.000 2.069 52 N HA -0.197 4.562 4.740 0.032 0.000 0.191 52 N C 1.463 176.993 175.510 0.033 0.000 1.031 52 N CA 1.512 54.588 53.050 0.043 0.000 0.852 52 N CB 0.075 38.590 38.487 0.045 0.000 1.018 52 N HN 0.060 nan 8.380 nan 0.000 0.423 53 E N -0.662 119.561 120.200 0.037 0.000 2.107 53 E HA -0.026 4.343 4.350 0.032 0.000 0.191 53 E C 2.074 178.688 176.600 0.023 0.000 0.982 53 E CA 0.589 57.005 56.400 0.027 0.000 0.809 53 E CB -0.201 29.516 29.700 0.029 0.000 0.756 53 E HN 0.110 nan 8.360 nan 0.000 0.459 54 V N 0.674 120.609 119.914 0.035 0.000 2.287 54 V HA -0.231 3.908 4.120 0.032 0.000 0.248 54 V C 2.263 178.366 176.094 0.015 0.000 1.053 54 V CA 2.086 64.404 62.300 0.030 0.000 1.027 54 V CB -1.103 30.752 31.823 0.054 0.000 0.646 54 V HN 0.456 nan 8.190 nan 0.000 0.447 55 G N -0.379 108.430 108.800 0.014 0.000 2.422 55 G HA2 -0.204 3.775 3.960 0.032 0.000 0.218 55 G HA3 -0.204 3.775 3.960 0.032 0.000 0.218 55 G C 1.670 176.567 174.900 -0.005 0.000 1.146 55 G CA 1.154 46.253 45.100 -0.001 0.000 0.769 55 G HN 0.383 nan 8.290 nan 0.000 0.547 56 V N 1.545 121.460 119.914 0.001 0.000 2.332 56 V HA -0.197 3.942 4.120 0.032 0.000 0.248 56 V C 3.319 179.409 176.094 -0.006 0.000 1.055 56 V CA 2.149 64.448 62.300 -0.002 0.000 1.038 56 V CB -0.898 30.926 31.823 0.002 0.000 0.651 56 V HN 0.493 nan 8.190 nan 0.000 0.450 57 A N -0.123 122.693 122.820 -0.006 0.000 1.877 57 A HA -0.168 4.172 4.320 0.032 0.000 0.216 57 A C 2.178 179.755 177.584 -0.012 0.000 1.186 57 A CA 1.958 53.989 52.037 -0.010 0.000 0.620 57 A CB -0.548 18.444 19.000 -0.013 0.000 0.822 57 A HN 0.496 nan 8.150 nan 0.000 0.443 58 I N -0.526 120.037 120.570 -0.012 0.000 2.163 58 I HA -0.301 3.888 4.170 0.032 0.000 0.243 58 I C 2.725 178.830 176.117 -0.020 0.000 1.085 58 I CA 1.345 62.636 61.300 -0.016 0.000 1.347 58 I CB -0.373 37.614 38.000 -0.022 0.000 1.044 58 I HN 0.298 nan 8.210 nan 0.000 0.408 59 Q N 0.292 120.079 119.800 -0.021 0.000 2.084 59 Q HA -0.244 4.115 4.340 0.032 0.000 0.202 59 Q C 2.045 178.036 176.000 -0.015 0.000 0.978 59 Q CA 1.505 57.295 55.803 -0.021 0.000 0.844 59 Q CB -0.411 28.315 28.738 -0.019 0.000 0.898 59 Q HN 0.430 nan 8.270 nan 0.000 0.426 60 E N 0.703 120.896 120.200 -0.012 0.000 2.077 60 E HA -0.136 4.233 4.350 0.032 0.000 0.193 60 E C 1.604 178.198 176.600 -0.009 0.000 0.989 60 E CA 1.166 57.560 56.400 -0.010 0.000 0.800 60 E CB 0.126 29.821 29.700 -0.009 0.000 0.746 60 E HN 0.034 nan 8.360 nan 0.000 0.452 61 K N 0.031 120.425 120.400 -0.010 0.000 2.148 61 K HA -0.039 4.300 4.320 0.032 0.000 0.204 61 K C 2.245 178.841 176.600 -0.007 0.000 1.050 61 K CA 0.723 57.005 56.287 -0.008 0.000 0.942 61 K CB -0.339 32.156 32.500 -0.008 0.000 0.724 61 K HN 0.274 nan 8.250 nan 0.000 0.446 62 L N 0.371 121.589 121.223 -0.010 0.000 2.027 62 L HA -0.104 4.255 4.340 0.032 0.000 0.206 62 L C 2.817 179.683 176.870 -0.007 0.000 1.074 62 L CA 1.159 55.993 54.840 -0.009 0.000 0.745 62 L CB -0.397 41.652 42.059 -0.017 0.000 0.898 62 L HN 0.160 nan 8.230 nan 0.000 0.433 63 R N 0.579 121.074 120.500 -0.008 0.000 2.081 63 R HA -0.170 4.189 4.340 0.032 0.000 0.235 63 R C 1.777 178.075 176.300 -0.004 0.000 1.131 63 R CA 1.535 57.631 56.100 -0.006 0.000 0.960 63 R CB -0.031 30.264 30.300 -0.007 0.000 0.856 63 R HN 0.422 nan 8.270 nan 0.000 0.436 64 E N 0.222 120.419 120.200 -0.004 0.000 2.502 64 E HA -0.059 4.310 4.350 0.032 0.000 0.194 64 E C -0.284 176.315 176.600 -0.002 0.000 1.062 64 E CA 0.065 56.463 56.400 -0.003 0.000 0.867 64 E CB 0.372 30.070 29.700 -0.004 0.000 0.888 64 E HN 0.326 nan 8.360 nan 0.000 0.510 65 Q N -1.018 118.781 119.800 -0.001 0.000 2.493 65 Q HA -0.176 4.183 4.340 0.032 0.000 0.278 65 Q C 0.928 176.929 176.000 0.001 0.000 1.198 65 Q CA 0.207 56.010 55.803 0.001 0.000 0.880 65 Q CB -2.106 26.633 28.738 0.001 0.000 1.260 65 Q HN 0.176 nan 8.270 nan 0.000 0.470 66 V N -1.073 118.841 119.914 -0.000 0.000 2.515 66 V HA -0.029 4.110 4.120 0.032 0.000 0.250 66 V C 0.922 177.017 176.094 0.002 0.000 1.058 66 V CA 1.733 64.033 62.300 -0.001 0.000 1.064 66 V CB 0.669 32.490 31.823 -0.004 0.000 0.675 66 V HN 0.368 nan 8.190 nan 0.000 0.461 67 V N -0.548 119.369 119.914 0.005 0.000 3.048 67 V HA 0.416 4.555 4.120 0.032 0.000 0.303 67 V C -0.971 175.131 176.094 0.013 0.000 1.214 67 V CA -1.093 61.215 62.300 0.012 0.000 0.984 67 V CB 2.462 34.295 31.823 0.017 0.000 1.054 67 V HN 0.284 nan 8.190 nan 0.000 0.430 68 K N 2.827 123.239 120.400 0.020 0.000 2.118 68 K HA 0.418 4.757 4.320 0.032 0.000 0.264 68 K C 0.774 177.391 176.600 0.028 0.000 1.000 68 K CA -0.614 55.686 56.287 0.022 0.000 0.929 68 K CB 1.212 33.727 32.500 0.026 0.000 1.021 68 K HN 0.624 nan 8.250 nan 0.000 0.463 69 R N 2.367 122.882 120.500 0.026 0.000 2.105 69 R HA -0.196 4.163 4.340 0.032 0.000 0.239 69 R C 1.785 178.127 176.300 0.070 0.000 1.135 69 R CA 2.196 58.309 56.100 0.021 0.000 0.967 69 R CB -0.255 30.055 30.300 0.016 0.000 0.861 69 R HN 0.823 nan 8.270 nan 0.000 0.442 70 E N 0.231 120.487 120.200 0.093 0.000 2.265 70 E HA -0.222 4.147 4.350 0.032 0.000 0.196 70 E C 0.958 177.618 176.600 0.099 0.000 0.996 70 E CA 1.551 58.017 56.400 0.110 0.000 0.832 70 E CB -0.157 29.586 29.700 0.072 0.000 0.756 70 E HN 0.602 nan 8.360 nan 0.000 0.491 71 E N 0.499 120.747 120.200 0.081 0.000 2.435 71 E HA 0.141 4.510 4.350 0.032 0.000 0.195 71 E C 0.426 177.095 176.600 0.115 0.000 1.029 71 E CA -0.054 56.398 56.400 0.086 0.000 0.865 71 E CB 0.270 30.006 29.700 0.060 0.000 0.833 71 E HN 0.264 nan 8.360 nan 0.000 0.510 72 L N 0.614 121.899 121.223 0.103 0.000 2.379 72 L HA 0.342 4.701 4.340 0.032 0.000 0.269 72 L C -0.560 176.405 176.870 0.159 0.000 1.084 72 L CA -0.696 54.217 54.840 0.122 0.000 0.802 72 L CB 0.814 42.903 42.059 0.051 0.000 1.175 72 L HN -0.030 nan 8.230 nan 0.000 0.448 73 F N 3.807 123.795 119.950 0.064 0.000 2.532 73 F HA 0.466 5.011 4.527 0.031 0.000 0.365 73 F C -0.645 175.183 175.800 0.048 0.000 1.112 73 F CA -0.649 57.366 58.000 0.025 0.000 1.082 73 F CB 0.672 39.649 39.000 -0.037 0.000 1.319 73 F HN 0.070 nan 8.300 nan 0.000 0.457 74 I N 6.667 127.158 120.570 -0.133 0.000 2.354 74 I HA 0.405 4.594 4.170 0.032 0.000 0.292 74 I C -0.446 175.638 176.117 -0.055 0.000 0.989 74 I CA -0.936 60.355 61.300 -0.016 0.000 1.188 74 I CB 1.244 39.194 38.000 -0.084 0.000 1.342 74 I HN 0.118 nan 8.210 nan 0.000 0.457 75 V N 5.297 125.283 119.914 0.121 0.000 2.459 75 V HA 0.646 4.785 4.120 0.032 0.000 0.295 75 V C 0.188 176.352 176.094 0.117 0.000 1.029 75 V CA -0.305 62.075 62.300 0.135 0.000 0.874 75 V CB 1.845 33.824 31.823 0.261 0.000 0.985 75 V HN 0.912 nan 8.190 nan 0.000 0.438 76 S N 3.669 119.449 115.700 0.134 0.000 2.806 76 S HA 0.785 5.274 4.470 0.032 0.000 0.306 76 S C -1.466 173.176 174.600 0.070 0.000 1.167 76 S CA -0.813 57.461 58.200 0.124 0.000 0.847 76 S CB 2.057 65.354 63.200 0.162 0.000 1.216 76 S HN 0.722 nan 8.310 nan 0.000 0.532 77 K N 0.924 121.291 120.400 -0.055 0.000 2.498 77 K HA 0.447 4.786 4.320 0.032 0.000 0.254 77 K C -1.757 174.696 176.600 -0.244 0.000 0.933 77 K CA -0.773 55.313 56.287 -0.335 0.000 0.806 77 K CB 1.925 34.159 32.500 -0.443 0.000 1.301 77 K HN 0.427 nan 8.250 nan 0.000 0.432 78 L N 3.349 124.271 121.223 -0.501 0.000 2.315 78 L HA 0.236 4.595 4.340 0.032 0.000 0.283 78 L C -0.266 176.700 176.870 0.159 0.000 1.089 78 L CA -0.031 54.707 54.840 -0.171 0.000 0.833 78 L CB 0.218 42.084 42.059 -0.322 0.000 1.170 78 L HN 0.638 nan 8.230 nan 0.000 0.442 79 W N 5.754 127.142 121.300 0.147 0.000 2.093 79 W HA 0.082 4.768 4.660 0.043 0.000 0.352 79 W C 0.815 177.396 176.519 0.103 0.000 1.294 79 W CA -0.858 56.558 57.345 0.119 0.000 1.290 79 W CB 1.291 30.796 29.460 0.075 0.000 1.149 79 W HN 0.655 nan 8.180 nan 0.000 0.606 80 C N 1.284 119.502 119.300 -1.803 0.000 2.419 80 C HA -0.196 4.283 4.460 0.032 0.000 0.281 80 C C 2.471 176.830 174.990 -1.052 0.000 1.336 80 C CA 1.823 59.793 59.018 -1.747 0.000 1.770 80 C CB -1.773 24.157 27.740 -3.017 0.000 1.929 80 C HN 0.732 nan 8.230 nan 0.000 0.509 81 T N -3.300 110.882 114.554 -0.619 0.000 3.194 81 T HA 0.024 4.393 4.350 0.032 0.000 0.251 81 T C 0.501 174.935 174.700 -0.443 0.000 1.132 81 T CA 0.657 62.551 62.100 -0.344 0.000 1.028 81 T CB -0.561 68.213 68.868 -0.156 0.000 0.976 81 T HN 0.632 nan 8.240 nan 0.000 0.535 82 Y N -0.574 119.752 120.300 0.043 0.000 2.706 82 Y HA 0.420 4.988 4.550 0.031 0.000 0.255 82 Y C 1.780 177.770 175.900 0.151 0.000 1.163 82 Y CA -1.316 56.849 58.100 0.109 0.000 1.174 82 Y CB -0.304 38.227 38.460 0.120 0.000 1.200 82 Y HN 0.402 nan 8.280 nan 0.000 0.544 83 H N -0.236 118.843 119.070 0.015 0.000 2.495 83 H HA -0.024 4.543 4.556 0.018 0.000 0.287 83 H C 0.315 175.668 175.328 0.042 0.000 1.033 83 H CA 0.232 56.287 56.048 0.012 0.000 1.307 83 H CB 0.499 30.237 29.762 -0.039 0.000 1.401 83 H HN 0.295 nan 8.280 nan 0.000 0.555 84 E N 1.245 121.544 120.200 0.165 0.000 2.436 84 E HA -0.071 4.298 4.350 0.032 0.000 0.262 84 E C 1.355 178.010 176.600 0.092 0.000 1.063 84 E CA 0.052 56.518 56.400 0.109 0.000 0.944 84 E CB 0.776 30.527 29.700 0.085 0.000 0.950 84 E HN 0.220 nan 8.360 nan 0.000 0.444 85 K N 1.637 122.077 120.400 0.066 0.000 2.032 85 K HA -0.222 4.117 4.320 0.032 0.000 0.218 85 K C 1.609 178.238 176.600 0.049 0.000 1.054 85 K CA 1.995 58.310 56.287 0.047 0.000 0.941 85 K CB -0.541 31.981 32.500 0.036 0.000 0.720 85 K HN 0.630 nan 8.250 nan 0.000 0.449 86 G N 0.262 109.094 108.800 0.053 0.000 2.776 86 G HA2 -0.018 3.961 3.960 0.032 0.000 0.209 86 G HA3 -0.018 3.961 3.960 0.032 0.000 0.209 86 G C 1.206 176.148 174.900 0.070 0.000 1.145 86 G CA 0.195 45.325 45.100 0.051 0.000 0.791 86 G HN 0.289 nan 8.290 nan 0.000 0.530 87 L N -0.391 120.893 121.223 0.101 0.000 2.672 87 L HA 0.160 4.519 4.340 0.032 0.000 0.236 87 L C 2.448 179.402 176.870 0.140 0.000 1.092 87 L CA -0.106 54.826 54.840 0.155 0.000 0.887 87 L CB 0.331 42.538 42.059 0.246 0.000 1.168 87 L HN -0.001 nan 8.230 nan 0.000 0.502 88 V N 0.724 120.700 119.914 0.103 0.000 2.295 88 V HA -0.304 3.835 4.120 0.032 0.000 0.246 88 V C 2.571 178.684 176.094 0.032 0.000 1.049 88 V CA 1.995 64.346 62.300 0.084 0.000 1.024 88 V CB -0.397 31.460 31.823 0.057 0.000 0.648 88 V HN 0.420 nan 8.190 nan 0.000 0.447 89 K N 0.157 120.559 120.400 0.003 0.000 2.057 89 K HA -0.141 4.198 4.320 0.032 0.000 0.207 89 K C 2.156 178.717 176.600 -0.065 0.000 1.049 89 K CA 1.631 57.893 56.287 -0.042 0.000 0.931 89 K CB -0.593 31.886 32.500 -0.035 0.000 0.714 89 K HN 0.492 nan 8.250 nan 0.000 0.440 90 G N 0.254 109.032 108.800 -0.037 0.000 2.432 90 G HA2 -0.230 3.749 3.960 0.032 0.000 0.219 90 G HA3 -0.230 3.749 3.960 0.032 0.000 0.219 90 G C 1.528 176.348 174.900 -0.133 0.000 1.135 90 G CA 0.854 45.921 45.100 -0.055 0.000 0.767 90 G HN 0.434 nan 8.290 nan 0.000 0.550 91 A N -0.054 122.659 122.820 -0.179 0.000 1.902 91 A HA -0.106 4.233 4.320 0.032 0.000 0.217 91 A C 2.580 180.010 177.584 -0.258 0.000 1.181 91 A CA 1.767 53.567 52.037 -0.395 0.000 0.623 91 A CB -1.210 17.488 19.000 -0.504 0.000 0.818 91 A HN 0.491 nan 8.150 nan 0.000 0.443 92 C N -0.532 118.652 119.300 -0.192 0.000 2.429 92 C HA -0.138 4.341 4.460 0.032 0.000 0.277 92 C C 2.795 177.603 174.990 -0.305 0.000 1.262 92 C CA 1.642 60.418 59.018 -0.403 0.000 1.733 92 C CB -1.455 25.971 27.740 -0.524 0.000 2.010 92 C HN 0.690 nan 8.230 nan 0.000 0.483 93 Q N 0.120 119.796 119.800 -0.207 0.000 2.170 93 Q HA -0.203 4.156 4.340 0.032 0.000 0.203 93 Q C 2.194 178.117 176.000 -0.129 0.000 0.976 93 Q CA 1.714 57.426 55.803 -0.152 0.000 0.858 93 Q CB -0.163 28.512 28.738 -0.105 0.000 0.907 93 Q HN 0.548 nan 8.270 nan 0.000 0.433 94 K N 0.413 120.726 120.400 -0.144 0.000 2.057 94 K HA -0.096 4.243 4.320 0.032 0.000 0.207 94 K C 1.924 178.475 176.600 -0.081 0.000 1.049 94 K CA 1.774 57.995 56.287 -0.111 0.000 0.931 94 K CB -0.588 31.812 32.500 -0.167 0.000 0.714 94 K HN 0.017 nan 8.250 nan 0.000 0.440 95 T N 1.339 115.822 114.554 -0.118 0.000 2.708 95 T HA -0.080 4.289 4.350 0.032 0.000 0.266 95 T C 1.696 176.349 174.700 -0.079 0.000 1.037 95 T CA 1.566 63.632 62.100 -0.057 0.000 1.146 95 T CB -0.224 68.614 68.868 -0.049 0.000 0.865 95 T HN 0.133 nan 8.240 nan 0.000 0.435 96 L N 0.645 121.788 121.223 -0.134 0.000 2.042 96 L HA -0.131 4.228 4.340 0.032 0.000 0.210 96 L C 2.872 179.692 176.870 -0.083 0.000 1.076 96 L CA 1.105 55.869 54.840 -0.127 0.000 0.749 96 L CB -0.555 41.416 42.059 -0.146 0.000 0.893 96 L HN 0.234 nan 8.230 nan 0.000 0.432 97 S N -0.437 115.224 115.700 -0.065 0.000 2.368 97 S HA -0.181 4.308 4.470 0.032 0.000 0.225 97 S C 1.533 176.121 174.600 -0.021 0.000 1.030 97 S CA 1.407 59.584 58.200 -0.039 0.000 0.999 97 S CB -0.284 62.898 63.200 -0.030 0.000 0.844 97 S HN 0.442 nan 8.310 nan 0.000 0.459 98 D N 1.526 121.923 120.400 -0.005 0.000 2.117 98 D HA -0.017 4.642 4.640 0.032 0.000 0.197 98 D C 1.691 177.994 176.300 0.005 0.000 0.987 98 D CA 0.823 54.834 54.000 0.018 0.000 0.829 98 D CB -0.332 40.502 40.800 0.057 0.000 0.961 98 D HN 0.318 nan 8.370 nan 0.000 0.460 99 L N -0.113 121.102 121.223 -0.014 0.000 2.552 99 L HA 0.039 4.398 4.340 0.032 0.000 0.227 99 L C 0.508 177.350 176.870 -0.047 0.000 1.146 99 L CA 0.252 55.075 54.840 -0.028 0.000 0.858 99 L CB -0.270 41.763 42.059 -0.044 0.000 0.969 99 L HN -0.016 nan 8.230 nan 0.000 0.451 100 K N 0.342 120.714 120.400 -0.047 0.000 3.117 100 K HA -0.173 4.166 4.320 0.032 0.000 0.269 100 K C -0.485 176.069 176.600 -0.076 0.000 1.098 100 K CA 0.402 56.659 56.287 -0.050 0.000 0.785 100 K CB -1.723 30.757 32.500 -0.034 0.000 1.242 100 K HN 0.267 nan 8.250 nan 0.000 0.491 101 L N -0.158 121.001 121.223 -0.107 0.000 2.334 101 L HA 0.281 4.640 4.340 0.032 0.000 0.272 101 L C 1.223 178.012 176.870 -0.135 0.000 1.020 101 L CA -0.861 53.881 54.840 -0.164 0.000 0.812 101 L CB 1.154 43.068 42.059 -0.242 0.000 1.264 101 L HN 0.014 nan 8.230 nan 0.000 0.439 102 D N -0.026 120.293 120.400 -0.135 0.000 2.327 102 D HA 0.029 4.688 4.640 0.032 0.000 0.205 102 D C -0.459 175.851 176.300 0.016 0.000 0.989 102 D CA 1.122 55.101 54.000 -0.034 0.000 0.873 102 D CB 0.459 41.285 40.800 0.043 0.000 0.955 102 D HN 0.434 nan 8.370 nan 0.000 0.515 103 Y N -1.307 118.922 120.300 -0.118 0.000 2.597 103 Y HA 0.564 5.132 4.550 0.031 0.000 0.340 103 Y C -1.438 174.361 175.900 -0.167 0.000 1.097 103 Y CA -1.396 56.614 58.100 -0.150 0.000 1.037 103 Y CB 0.745 39.119 38.460 -0.143 0.000 1.305 103 Y HN -0.360 nan 8.280 nan 0.000 0.463 104 L N 2.656 123.824 121.223 -0.092 0.000 2.334 104 L HA 0.365 4.724 4.340 0.032 0.000 0.275 104 L C 0.417 177.249 176.870 -0.063 0.000 1.036 104 L CA -0.641 54.100 54.840 -0.165 0.000 0.807 104 L CB 1.373 43.337 42.059 -0.159 0.000 1.231 104 L HN 0.825 nan 8.230 nan 0.000 0.438 105 D N 1.339 121.572 120.400 -0.277 0.000 2.183 105 D HA 0.004 4.663 4.640 0.032 0.000 0.203 105 D C -0.028 176.014 176.300 -0.429 0.000 0.969 105 D CA 1.401 55.089 54.000 -0.519 0.000 0.842 105 D CB 0.609 40.552 40.800 -1.428 0.000 0.957 105 D HN 0.090 nan 8.370 nan 0.000 0.484 106 L N -0.262 120.811 121.223 -0.250 0.000 2.526 106 L HA 0.331 4.690 4.340 0.032 0.000 0.263 106 L C -2.101 174.826 176.870 0.096 0.000 0.943 106 L CA -0.900 53.929 54.840 -0.018 0.000 0.859 106 L CB 2.183 44.323 42.059 0.136 0.000 1.313 106 L HN -0.229 nan 8.230 nan 0.000 0.406 107 Y N 5.015 125.275 120.300 -0.067 0.000 2.338 107 Y HA 0.739 5.308 4.550 0.030 0.000 0.333 107 Y C -1.527 174.342 175.900 -0.052 0.000 0.968 107 Y CA -1.001 57.056 58.100 -0.072 0.000 1.123 107 Y CB 1.518 39.917 38.460 -0.101 0.000 1.165 107 Y HN 0.579 nan 8.280 nan 0.000 0.452 108 L N 6.619 127.669 121.223 -0.289 0.000 2.334 108 L HA 0.532 4.891 4.340 0.032 0.000 0.276 108 L C -0.342 176.311 176.870 -0.361 0.000 1.014 108 L CA -1.075 53.619 54.840 -0.244 0.000 0.815 108 L CB 1.957 43.907 42.059 -0.182 0.000 1.268 108 L HN 0.534 nan 8.230 nan 0.000 0.428 109 I N 1.832 122.285 120.570 -0.195 0.000 2.505 109 I HA -0.060 4.129 4.170 0.032 0.000 0.287 109 I C 1.306 177.430 176.117 0.011 0.000 1.104 109 I CA 0.194 61.432 61.300 -0.104 0.000 1.387 109 I CB 0.446 38.462 38.000 0.026 0.000 1.404 109 I HN 0.718 nan 8.210 nan 0.000 0.528 110 H N 5.779 124.803 119.070 -0.076 0.000 2.353 110 H HA -0.062 4.512 4.556 0.031 0.000 0.300 110 H C -0.305 174.857 175.328 -0.277 0.000 1.090 110 H CA 1.201 57.191 56.048 -0.097 0.000 1.327 110 H CB 0.432 30.252 29.762 0.097 0.000 1.383 110 H HN 0.537 nan 8.280 nan 0.000 0.508 111 W N -1.392 119.949 121.300 0.069 0.000 3.083 111 W HA 0.269 4.945 4.660 0.026 0.000 0.333 111 W C -1.872 174.617 176.519 -0.050 0.000 1.217 111 W CA -2.142 55.167 57.345 -0.061 0.000 1.170 111 W CB 1.254 30.489 29.460 -0.375 0.000 1.437 111 W HN -0.167 nan 8.180 nan 0.000 0.557 112 P HA -0.022 nan 4.420 nan 0.000 0.242 112 P C 0.371 177.533 177.300 -0.231 0.000 1.197 112 P CA 0.765 63.611 63.100 -0.423 0.000 0.765 112 P CB -0.005 31.067 31.700 -1.048 0.000 0.936 113 T N -1.982 112.364 114.554 -0.348 0.000 2.744 113 T HA 0.594 4.963 4.350 0.032 0.000 0.291 113 T C 0.617 174.783 174.700 -0.891 0.000 0.957 113 T CA -0.749 60.912 62.100 -0.732 0.000 1.002 113 T CB 1.507 69.832 68.868 -0.904 0.000 0.919 113 T HN -0.012 nan 8.240 nan 0.000 0.468 114 G N 2.712 111.176 108.800 -0.559 0.000 2.377 114 G HA2 0.574 4.553 3.960 0.032 0.000 0.299 114 G HA3 0.574 4.553 3.960 0.032 0.000 0.299 114 G C -0.988 173.871 174.900 -0.068 0.000 1.150 114 G CA -0.593 44.090 45.100 -0.696 0.000 0.847 114 G HN 0.577 nan 8.290 nan 0.000 0.501 115 F N -0.035 119.706 119.950 -0.348 0.000 2.556 115 F HA 0.506 5.047 4.527 0.024 0.000 0.327 115 F C 0.682 176.400 175.800 -0.137 0.000 1.059 115 F CA -2.130 55.756 58.000 -0.191 0.000 0.953 115 F CB 1.786 40.638 39.000 -0.245 0.000 1.227 115 F HN 0.378 nan 8.300 nan 0.000 0.478 116 K N 4.064 124.537 120.400 0.121 0.000 2.511 116 K HA 0.063 4.402 4.320 0.032 0.000 0.280 116 K C -2.486 174.131 176.600 0.029 0.000 1.008 116 K CA -0.935 55.381 56.287 0.048 0.000 1.050 116 K CB 0.228 32.744 32.500 0.027 0.000 0.889 116 K HN 0.217 nan 8.250 nan 0.000 0.484 117 P HA 0.259 nan 4.420 nan 0.000 0.274 117 P C -0.176 177.114 177.300 -0.017 0.000 1.237 117 P CA -0.125 62.944 63.100 -0.052 0.000 0.793 117 P CB 1.228 32.905 31.700 -0.037 0.000 0.977 118 G N 0.527 109.313 108.800 -0.024 0.000 2.362 118 G HA2 -0.038 3.941 3.960 0.032 0.000 0.288 118 G HA3 -0.038 3.941 3.960 0.032 0.000 0.288 118 G C 0.251 175.169 174.900 0.029 0.000 1.305 118 G CA -0.531 44.578 45.100 0.014 0.000 0.910 118 G HN 0.304 nan 8.290 nan 0.000 0.518 119 K N 0.081 120.495 120.400 0.023 0.000 2.155 119 K HA 0.030 4.369 4.320 0.032 0.000 0.203 119 K C 0.712 177.267 176.600 -0.075 0.000 1.052 119 K CA 0.843 57.127 56.287 -0.006 0.000 0.948 119 K CB 0.031 32.518 32.500 -0.021 0.000 0.728 119 K HN 0.508 nan 8.250 nan 0.000 0.448 120 E N 0.561 120.751 120.200 -0.015 0.000 2.316 120 E HA 0.005 4.374 4.350 0.032 0.000 0.275 120 E C 0.226 176.942 176.600 0.193 0.000 1.029 120 E CA -0.419 55.987 56.400 0.010 0.000 0.871 120 E CB 0.458 30.198 29.700 0.066 0.000 1.022 120 E HN 0.018 nan 8.360 nan 0.000 0.418 121 F N 1.340 121.407 119.950 0.194 0.000 2.325 121 F HA 0.021 4.565 4.527 0.029 0.000 0.299 121 F C 0.683 176.655 175.800 0.287 0.000 1.090 121 F CA 0.512 58.660 58.000 0.247 0.000 1.392 121 F CB 0.020 39.007 39.000 -0.023 0.000 1.053 121 F HN 0.343 nan 8.300 nan 0.000 0.521 122 F N 1.725 121.932 119.950 0.427 0.000 2.564 122 F HA 0.343 4.892 4.527 0.037 0.000 0.361 122 F C -2.408 173.406 175.800 0.024 0.000 1.161 122 F CA -2.910 55.208 58.000 0.195 0.000 1.198 122 F CB 0.578 39.648 39.000 0.117 0.000 1.424 122 F HN -0.287 nan 8.300 nan 0.000 0.517 123 P HA 0.195 nan 4.420 nan 0.000 0.276 123 P C -0.717 176.557 177.300 -0.045 0.000 1.243 123 P CA 0.177 63.294 63.100 0.028 0.000 0.768 123 P CB 1.401 33.113 31.700 0.020 0.000 0.856 124 L N 3.173 124.385 121.223 -0.018 0.000 2.334 124 L HA 0.386 4.745 4.340 0.032 0.000 0.273 124 L C 0.940 177.787 176.870 -0.038 0.000 1.013 124 L CA -1.081 53.733 54.840 -0.044 0.000 0.816 124 L CB 1.427 43.468 42.059 -0.030 0.000 1.278 124 L HN 0.345 nan 8.230 nan 0.000 0.431 125 D N 0.316 120.687 120.400 -0.049 0.000 2.384 125 D HA -0.003 4.657 4.640 0.032 0.000 0.244 125 D C 0.589 176.869 176.300 -0.034 0.000 1.251 125 D CA -0.356 53.620 54.000 -0.040 0.000 0.961 125 D CB 0.738 41.511 40.800 -0.045 0.000 1.116 125 D HN 0.347 nan 8.370 nan 0.000 0.484 126 E N -0.552 119.632 120.200 -0.028 0.000 2.338 126 E HA -0.046 4.323 4.350 0.032 0.000 0.197 126 E C 1.044 177.628 176.600 -0.026 0.000 1.007 126 E CA 0.559 56.945 56.400 -0.023 0.000 0.849 126 E CB -0.126 29.562 29.700 -0.019 0.000 0.774 126 E HN 0.406 nan 8.360 nan 0.000 0.506 127 S N -1.076 114.605 115.700 -0.032 0.000 2.540 127 S HA 0.266 4.755 4.470 0.032 0.000 0.218 127 S C 1.261 175.835 174.600 -0.043 0.000 0.977 127 S CA 0.457 58.636 58.200 -0.035 0.000 0.918 127 S CB 0.955 64.133 63.200 -0.035 0.000 0.806 127 S HN 0.409 nan 8.310 nan 0.000 0.496 128 G N 2.357 111.129 108.800 -0.046 0.000 2.175 128 G HA2 -0.216 3.763 3.960 0.032 0.000 0.244 128 G HA3 -0.216 3.763 3.960 0.032 0.000 0.244 128 G C -0.265 174.591 174.900 -0.073 0.000 0.982 128 G CA -0.579 44.487 45.100 -0.055 0.000 0.641 128 G HN 0.467 nan 8.290 nan 0.000 0.527 129 N N 0.972 119.626 118.700 -0.076 0.000 2.475 129 N HA 0.333 5.092 4.740 0.032 0.000 0.267 129 N C 0.852 176.295 175.510 -0.113 0.000 1.169 129 N CA 0.132 53.126 53.050 -0.093 0.000 0.947 129 N CB 1.726 40.164 38.487 -0.081 0.000 1.061 129 N HN 0.181 nan 8.380 nan 0.000 0.466 130 V N 1.819 121.637 119.914 -0.160 0.000 2.999 130 V HA -0.002 4.137 4.120 0.032 0.000 0.307 130 V C 0.745 176.718 176.094 -0.202 0.000 1.084 130 V CA -0.399 61.747 62.300 -0.257 0.000 1.155 130 V CB 0.908 32.417 31.823 -0.522 0.000 0.975 130 V HN 0.311 nan 8.190 nan 0.000 0.490 131 V N 6.309 126.112 119.914 -0.185 0.000 2.368 131 V HA 0.255 4.394 4.120 0.032 0.000 0.266 131 V C -2.134 173.924 176.094 -0.060 0.000 1.045 131 V CA -1.493 60.746 62.300 -0.101 0.000 0.899 131 V CB 1.002 32.788 31.823 -0.061 0.000 1.006 131 V HN 0.790 nan 8.190 nan 0.000 0.470 132 P HA 0.235 nan 4.420 nan 0.000 0.274 132 P C -0.379 176.941 177.300 0.033 0.000 1.237 132 P CA -0.230 62.878 63.100 0.013 0.000 0.793 132 P CB 0.627 32.164 31.700 -0.271 0.000 0.977 133 S N -0.499 115.254 115.700 0.089 0.000 2.565 133 S HA 0.310 4.799 4.470 0.032 0.000 0.290 133 S C 0.400 175.019 174.600 0.032 0.000 1.150 133 S CA -0.534 57.693 58.200 0.045 0.000 1.058 133 S CB 0.640 63.869 63.200 0.047 0.000 1.032 133 S HN 0.468 nan 8.310 nan 0.000 0.510 134 D N 0.263 120.674 120.400 0.019 0.000 2.332 134 D HA 0.011 4.670 4.640 0.032 0.000 0.244 134 D C 0.685 177.012 176.300 0.045 0.000 1.136 134 D CA -0.166 53.844 54.000 0.017 0.000 0.884 134 D CB -1.160 39.644 40.800 0.006 0.000 0.906 134 D HN 0.622 nan 8.370 nan 0.000 0.520 135 T N -1.463 113.134 114.554 0.072 0.000 2.853 135 T HA 0.011 4.380 4.350 0.032 0.000 0.298 135 T C 0.364 175.129 174.700 0.108 0.000 0.978 135 T CA -0.952 61.206 62.100 0.097 0.000 1.152 135 T CB 0.767 69.718 68.868 0.139 0.000 0.914 135 T HN 0.034 nan 8.240 nan 0.000 0.539 136 N N 2.861 121.615 118.700 0.090 0.000 2.442 136 N HA 0.083 4.842 4.740 0.032 0.000 0.265 136 N C 1.472 177.049 175.510 0.112 0.000 1.138 136 N CA -0.382 52.720 53.050 0.088 0.000 0.956 136 N CB 0.174 38.701 38.487 0.068 0.000 1.067 136 N HN 0.732 nan 8.380 nan 0.000 0.474 137 I N 3.294 123.932 120.570 0.113 0.000 2.191 137 I HA -0.415 3.774 4.170 0.032 0.000 0.248 137 I C 1.878 178.106 176.117 0.185 0.000 1.061 137 I CA 1.448 62.834 61.300 0.144 0.000 1.329 137 I CB -0.057 38.003 38.000 0.100 0.000 1.024 137 I HN 0.599 nan 8.210 nan 0.000 0.423 138 L N -0.377 120.937 121.223 0.152 0.000 2.109 138 L HA -0.178 4.181 4.340 0.032 0.000 0.207 138 L C 2.099 179.078 176.870 0.182 0.000 1.086 138 L CA 1.085 56.029 54.840 0.173 0.000 0.760 138 L CB -0.684 41.442 42.059 0.112 0.000 0.910 138 L HN 0.249 nan 8.230 nan 0.000 0.437 139 D N -0.440 120.036 120.400 0.126 0.000 2.144 139 D HA -0.123 4.536 4.640 0.032 0.000 0.200 139 D C 2.173 178.525 176.300 0.088 0.000 0.978 139 D CA 1.419 55.477 54.000 0.097 0.000 0.833 139 D CB -0.129 40.716 40.800 0.075 0.000 0.961 139 D HN 0.227 nan 8.370 nan 0.000 0.470 140 T N 0.326 114.936 114.554 0.093 0.000 2.746 140 T HA -0.166 4.204 4.350 0.032 0.000 0.267 140 T C 1.649 176.385 174.700 0.060 0.000 1.039 140 T CA 0.656 62.774 62.100 0.031 0.000 1.142 140 T CB -0.264 68.553 68.868 -0.085 0.000 0.866 140 T HN 0.366 nan 8.240 nan 0.000 0.444 141 W N 1.911 123.201 121.300 -0.016 0.000 2.335 141 W HA -0.164 4.508 4.660 0.021 0.000 0.311 141 W C 2.578 179.104 176.519 0.012 0.000 1.213 141 W CA 1.241 58.583 57.345 -0.006 0.000 1.274 141 W CB -0.419 29.049 29.460 0.013 0.000 1.148 141 W HN 0.305 nan 8.180 nan 0.000 0.498 142 A N 0.842 123.683 122.820 0.035 0.000 1.940 142 A HA -0.141 4.198 4.320 0.032 0.000 0.219 142 A C 2.114 179.630 177.584 -0.113 0.000 1.176 142 A CA 2.682 54.692 52.037 -0.045 0.000 0.631 142 A CB -1.284 17.734 19.000 0.030 0.000 0.814 142 A HN 0.321 nan 8.150 nan 0.000 0.446 143 A N -0.902 121.867 122.820 -0.086 0.000 1.933 143 A HA -0.098 4.241 4.320 0.032 0.000 0.218 143 A C 2.172 179.671 177.584 -0.141 0.000 1.175 143 A CA 1.835 53.824 52.037 -0.080 0.000 0.628 143 A CB -0.460 18.520 19.000 -0.034 0.000 0.814 143 A HN 0.449 nan 8.150 nan 0.000 0.444 144 M N -0.327 119.115 119.600 -0.265 0.000 2.117 144 M HA -0.150 4.349 4.480 0.032 0.000 0.262 144 M C 1.876 177.951 176.300 -0.375 0.000 1.065 144 M CA 1.527 56.610 55.300 -0.361 0.000 1.114 144 M CB -1.491 30.721 32.600 -0.647 0.000 1.361 144 M HN 0.535 nan 8.290 nan 0.000 0.408 145 E N 0.238 120.172 120.200 -0.443 0.000 2.118 145 E HA -0.200 4.169 4.350 0.032 0.000 0.195 145 E C 1.901 178.482 176.600 -0.032 0.000 0.992 145 E CA 1.071 57.373 56.400 -0.162 0.000 0.804 145 E CB -0.144 29.489 29.700 -0.111 0.000 0.741 145 E HN 0.589 nan 8.360 nan 0.000 0.458 146 E N 0.591 120.747 120.200 -0.073 0.000 2.153 146 E HA -0.177 4.192 4.350 0.032 0.000 0.194 146 E C 2.184 178.750 176.600 -0.056 0.000 0.988 146 E CA 0.679 57.056 56.400 -0.039 0.000 0.811 146 E CB -0.093 29.581 29.700 -0.043 0.000 0.746 146 E HN 0.313 nan 8.360 nan 0.000 0.466 147 L N 0.500 121.669 121.223 -0.091 0.000 2.083 147 L HA -0.167 4.192 4.340 0.032 0.000 0.209 147 L C 2.481 179.278 176.870 -0.123 0.000 1.083 147 L CA 0.624 55.400 54.840 -0.107 0.000 0.752 147 L CB -0.496 41.492 42.059 -0.118 0.000 0.899 147 L HN 0.028 nan 8.230 nan 0.000 0.433 148 V N -0.211 119.614 119.914 -0.148 0.000 2.295 148 V HA -0.292 3.847 4.120 0.032 0.000 0.246 148 V C 1.943 177.955 176.094 -0.137 0.000 1.049 148 V CA 1.952 64.124 62.300 -0.213 0.000 1.024 148 V CB -0.508 31.052 31.823 -0.438 0.000 0.648 148 V HN 0.440 nan 8.190 nan 0.000 0.447 149 D N -0.315 120.061 120.400 -0.039 0.000 2.348 149 D HA -0.096 4.563 4.640 0.032 0.000 0.216 149 D C 1.889 178.170 176.300 -0.031 0.000 0.970 149 D CA 0.757 54.758 54.000 0.002 0.000 0.889 149 D CB -0.017 40.821 40.800 0.062 0.000 0.912 149 D HN 0.602 nan 8.370 nan 0.000 0.524 150 E N -0.684 119.484 120.200 -0.052 0.000 2.474 150 E HA 0.233 4.603 4.350 0.032 0.000 0.195 150 E C 1.176 177.735 176.600 -0.069 0.000 1.039 150 E CA 0.185 56.552 56.400 -0.055 0.000 0.881 150 E CB 0.734 30.401 29.700 -0.055 0.000 0.970 150 E HN 0.180 nan 8.360 nan 0.000 0.486 151 G N 1.190 109.937 108.800 -0.089 0.000 2.159 151 G HA2 -0.248 3.731 3.960 0.032 0.000 0.256 151 G HA3 -0.248 3.731 3.960 0.032 0.000 0.256 151 G C 0.849 175.698 174.900 -0.086 0.000 0.977 151 G CA 0.119 45.159 45.100 -0.101 0.000 0.652 151 G HN 0.186 nan 8.290 nan 0.000 0.531 152 L N -0.102 121.065 121.223 -0.094 0.000 2.240 152 L HA 0.336 4.695 4.340 0.032 0.000 0.211 152 L C 1.617 178.430 176.870 -0.095 0.000 1.106 152 L CA 1.961 56.742 54.840 -0.098 0.000 0.793 152 L CB -0.877 41.093 42.059 -0.148 0.000 0.927 152 L HN 0.921 nan 8.230 nan 0.000 0.446 153 V N -4.665 115.181 119.914 -0.114 0.000 2.971 153 V HA 0.430 4.569 4.120 0.032 0.000 0.309 153 V C 0.661 176.677 176.094 -0.129 0.000 1.130 153 V CA -0.971 61.267 62.300 -0.102 0.000 0.964 153 V CB 2.378 34.127 31.823 -0.123 0.000 1.029 153 V HN -0.002 nan 8.190 nan 0.000 0.427 154 K N 2.001 122.333 120.400 -0.115 0.000 2.262 154 K HA 0.615 4.955 4.320 0.032 0.000 0.200 154 K C 0.585 177.093 176.600 -0.155 0.000 1.049 154 K CA 1.215 57.402 56.287 -0.166 0.000 0.979 154 K CB 0.752 33.151 32.500 -0.169 0.000 0.773 154 K HN 1.039 nan 8.250 nan 0.000 0.474 155 A N 1.298 124.053 122.820 -0.109 0.000 2.572 155 A HA 0.623 4.962 4.320 0.032 0.000 0.295 155 A C -1.084 176.483 177.584 -0.029 0.000 1.072 155 A CA -0.929 51.071 52.037 -0.062 0.000 0.691 155 A CB 1.111 20.130 19.000 0.032 0.000 1.291 155 A HN 0.221 nan 8.150 nan 0.000 0.404 156 I N -0.986 119.580 120.570 -0.005 0.000 2.740 156 I HA 1.001 5.190 4.170 0.032 0.000 0.303 156 I C 0.174 176.418 176.117 0.211 0.000 1.044 156 I CA -0.780 60.534 61.300 0.024 0.000 1.064 156 I CB 2.283 40.147 38.000 -0.227 0.000 1.249 156 I HN 0.940 nan 8.210 nan 0.000 0.433 157 G N 3.841 112.770 108.800 0.214 0.000 2.731 157 G HA2 0.709 4.688 3.960 0.032 0.000 0.309 157 G HA3 0.709 4.688 3.960 0.032 0.000 0.309 157 G C -1.298 173.621 174.900 0.032 0.000 1.273 157 G CA -0.783 44.421 45.100 0.174 0.000 0.798 157 G HN 0.987 nan 8.290 nan 0.000 0.509 158 I N -2.858 117.581 120.570 -0.218 0.000 3.174 158 I HA 0.903 5.092 4.170 0.032 0.000 0.313 158 I C -0.892 175.041 176.117 -0.305 0.000 1.155 158 I CA -1.108 59.879 61.300 -0.522 0.000 0.977 158 I CB 2.241 39.439 38.000 -1.336 0.000 1.248 158 I HN 0.660 nan 8.210 nan 0.000 0.453 159 S N 1.999 117.582 115.700 -0.195 0.000 2.543 159 S HA 0.416 4.905 4.470 0.032 0.000 0.271 159 S C -0.380 174.243 174.600 0.039 0.000 1.148 159 S CA -0.494 57.671 58.200 -0.060 0.000 0.914 159 S CB 0.878 64.003 63.200 -0.126 0.000 1.096 159 S HN 0.935 nan 8.310 nan 0.000 0.471 160 N N 1.232 119.941 118.700 0.015 0.000 2.741 160 N HA -0.151 4.608 4.740 0.032 0.000 0.250 160 N C -1.157 174.448 175.510 0.157 0.000 1.115 160 N CA 0.870 53.912 53.050 -0.013 0.000 0.724 160 N CB -1.428 36.663 38.487 -0.660 0.000 1.090 160 N HN 0.447 nan 8.380 nan 0.000 0.558 161 F N 1.864 121.778 119.950 -0.060 0.000 2.404 161 F HA 0.254 4.798 4.527 0.029 0.000 0.345 161 F C 1.436 177.238 175.800 0.005 0.000 1.110 161 F CA -1.230 56.743 58.000 -0.045 0.000 1.130 161 F CB 0.647 39.608 39.000 -0.065 0.000 1.129 161 F HN 0.085 nan 8.300 nan 0.000 0.500 162 N N 1.015 119.777 118.700 0.104 0.000 2.347 162 N HA 0.030 4.789 4.740 0.032 0.000 0.253 162 N C 1.149 176.689 175.510 0.049 0.000 1.274 162 N CA -0.069 53.029 53.050 0.081 0.000 0.941 162 N CB -0.062 38.439 38.487 0.024 0.000 1.200 162 N HN 0.709 nan 8.380 nan 0.000 0.514 163 H N -0.543 118.413 119.070 -0.189 0.000 2.289 163 H HA -0.102 4.472 4.556 0.031 0.000 0.294 163 H C 1.618 176.747 175.328 -0.331 0.000 1.095 163 H CA 2.269 58.098 56.048 -0.364 0.000 1.256 163 H CB -0.050 29.160 29.762 -0.921 0.000 1.359 163 H HN 0.459 nan 8.280 nan 0.000 0.487 164 L N 0.097 121.264 121.223 -0.094 0.000 2.013 164 L HA -0.266 4.093 4.340 0.032 0.000 0.212 164 L C 2.706 179.559 176.870 -0.028 0.000 1.073 164 L CA 1.786 56.577 54.840 -0.081 0.000 0.753 164 L CB -0.475 41.517 42.059 -0.110 0.000 0.890 164 L HN 0.531 nan 8.230 nan 0.000 0.432 165 Q N -0.973 118.818 119.800 -0.015 0.000 2.119 165 Q HA -0.148 4.211 4.340 0.032 0.000 0.201 165 Q C 2.302 178.407 176.000 0.174 0.000 0.972 165 Q CA 1.256 57.076 55.803 0.029 0.000 0.847 165 Q CB -0.106 28.555 28.738 -0.128 0.000 0.903 165 Q HN 0.356 nan 8.270 nan 0.000 0.433 166 V N 1.303 121.319 119.914 0.169 0.000 2.287 166 V HA -0.300 3.839 4.120 0.032 0.000 0.248 166 V C 2.182 178.320 176.094 0.073 0.000 1.053 166 V CA 2.199 64.565 62.300 0.111 0.000 1.027 166 V CB -0.617 31.291 31.823 0.143 0.000 0.646 166 V HN 0.422 nan 8.190 nan 0.000 0.447 167 E N -0.339 119.915 120.200 0.091 0.000 2.085 167 E HA -0.311 4.058 4.350 0.032 0.000 0.194 167 E C 2.201 178.822 176.600 0.035 0.000 0.994 167 E CA 1.939 58.396 56.400 0.095 0.000 0.801 167 E CB -0.183 29.552 29.700 0.059 0.000 0.743 167 E HN 0.561 nan 8.360 nan 0.000 0.453 168 M N 0.251 119.862 119.600 0.019 0.000 2.108 168 M HA -0.170 4.329 4.480 0.032 0.000 0.261 168 M C 1.920 178.205 176.300 -0.025 0.000 1.066 168 M CA 1.579 56.882 55.300 0.006 0.000 1.107 168 M CB -0.015 32.593 32.600 0.013 0.000 1.356 168 M HN 0.177 nan 8.290 nan 0.000 0.406 169 I N -0.469 120.054 120.570 -0.078 0.000 2.353 169 I HA -0.260 3.929 4.170 0.032 0.000 0.248 169 I C 2.005 178.002 176.117 -0.199 0.000 1.119 169 I CA 0.855 62.021 61.300 -0.223 0.000 1.417 169 I CB -0.350 37.330 38.000 -0.535 0.000 1.078 169 I HN 0.315 nan 8.210 nan 0.000 0.421 170 L N 0.670 121.810 121.223 -0.139 0.000 2.127 170 L HA -0.203 4.156 4.340 0.032 0.000 0.211 170 L C 1.424 178.269 176.870 -0.041 0.000 1.089 170 L CA 1.136 55.923 54.840 -0.089 0.000 0.757 170 L CB -0.586 41.446 42.059 -0.044 0.000 0.899 170 L HN 0.341 nan 8.230 nan 0.000 0.434 171 N N -0.072 118.616 118.700 -0.020 0.000 2.322 171 N HA -0.002 4.757 4.740 0.032 0.000 0.194 171 N C 0.366 175.875 175.510 -0.001 0.000 1.126 171 N CA 0.195 53.245 53.050 -0.001 0.000 0.845 171 N CB 0.060 38.555 38.487 0.013 0.000 0.976 171 N HN 0.236 nan 8.380 nan 0.000 0.475 172 K N 2.261 122.655 120.400 -0.009 0.000 2.472 172 K HA 0.067 4.406 4.320 0.032 0.000 0.280 172 K C -2.429 174.186 176.600 0.024 0.000 1.028 172 K CA -1.138 55.158 56.287 0.016 0.000 1.045 172 K CB 0.446 32.967 32.500 0.034 0.000 0.902 172 K HN -0.110 nan 8.250 nan 0.000 0.478 173 P HA 0.005 nan 4.420 nan 0.000 0.263 173 P C 0.078 177.393 177.300 0.025 0.000 1.195 173 P CA 0.698 63.811 63.100 0.022 0.000 0.762 173 P CB 0.711 32.423 31.700 0.021 0.000 0.799 174 G N 2.174 110.982 108.800 0.014 0.000 2.143 174 G HA2 -0.282 3.697 3.960 0.032 0.000 0.248 174 G HA3 -0.282 3.697 3.960 0.032 0.000 0.248 174 G C 0.025 174.930 174.900 0.009 0.000 0.991 174 G CA -0.308 44.795 45.100 0.005 0.000 0.689 174 G HN 0.604 nan 8.290 nan 0.000 0.522 175 L N 0.224 121.464 121.223 0.029 0.000 2.640 175 L HA 0.353 4.712 4.340 0.032 0.000 0.280 175 L C 1.489 178.353 176.870 -0.009 0.000 1.229 175 L CA 1.875 56.752 54.840 0.062 0.000 0.919 175 L CB 0.543 42.632 42.059 0.049 0.000 1.168 175 L HN 0.304 nan 8.230 nan 0.000 0.496 176 K N 3.473 123.841 120.400 -0.055 0.000 2.240 176 K HA 0.107 4.446 4.320 0.032 0.000 0.202 176 K C -0.634 175.667 176.600 -0.498 0.000 1.053 176 K CA 0.274 56.349 56.287 -0.353 0.000 0.973 176 K CB 0.299 32.487 32.500 -0.521 0.000 0.924 176 K HN 0.570 nan 8.250 nan 0.000 0.477 177 Y N 1.615 122.022 120.300 0.179 0.000 2.361 177 Y HA 0.345 4.913 4.550 0.030 0.000 0.337 177 Y C -0.639 175.470 175.900 0.348 0.000 0.965 177 Y CA -1.202 57.012 58.100 0.190 0.000 1.091 177 Y CB 1.542 40.070 38.460 0.112 0.000 1.182 177 Y HN -0.214 nan 8.280 nan 0.000 0.450 178 K N 4.097 124.696 120.400 0.332 0.000 2.319 178 K HA 0.199 4.538 4.320 0.032 0.000 0.265 178 K C -2.515 174.250 176.600 0.275 0.000 1.000 178 K CA -1.511 54.892 56.287 0.193 0.000 0.943 178 K CB 0.104 32.643 32.500 0.064 0.000 0.950 178 K HN 0.300 nan 8.250 nan 0.000 0.485 179 P HA -0.064 nan 4.420 nan 0.000 0.268 179 P C -0.462 176.867 177.300 0.049 0.000 1.204 179 P CA 0.259 63.389 63.100 0.050 0.000 0.768 179 P CB 0.956 32.453 31.700 -0.338 0.000 0.842 180 A N 3.145 126.023 122.820 0.097 0.000 1.975 180 A HA 0.153 4.492 4.320 0.032 0.000 0.215 180 A C 0.642 178.230 177.584 0.007 0.000 1.170 180 A CA 1.294 53.361 52.037 0.051 0.000 0.656 180 A CB 0.014 19.060 19.000 0.076 0.000 0.821 180 A HN 0.422 nan 8.150 nan 0.000 0.449 181 V N 0.165 120.078 119.914 -0.002 0.000 2.971 181 V HA 0.381 4.520 4.120 0.032 0.000 0.309 181 V C -1.527 174.526 176.094 -0.068 0.000 1.130 181 V CA -0.976 61.310 62.300 -0.023 0.000 0.964 181 V CB 2.058 33.889 31.823 0.015 0.000 1.029 181 V HN 0.392 nan 8.190 nan 0.000 0.427 182 N N 2.865 121.524 118.700 -0.069 0.000 2.443 182 N HA 0.308 5.067 4.740 0.032 0.000 0.269 182 N C -0.791 174.705 175.510 -0.023 0.000 0.985 182 N CA -0.367 52.636 53.050 -0.079 0.000 0.921 182 N CB 1.885 40.331 38.487 -0.068 0.000 1.195 182 N HN 0.801 nan 8.380 nan 0.000 0.492 183 Q N 4.718 124.519 119.800 0.001 0.000 2.331 183 Q HA 0.488 4.847 4.340 0.032 0.000 0.257 183 Q C -0.606 175.464 176.000 0.117 0.000 0.957 183 Q CA -0.540 55.312 55.803 0.080 0.000 0.923 183 Q CB 0.494 29.299 28.738 0.112 0.000 1.212 183 Q HN 0.738 nan 8.270 nan 0.000 0.443 184 I N -0.289 120.281 120.570 0.000 0.000 2.969 184 I HA 0.549 4.738 4.170 0.032 0.000 0.307 184 I C -0.710 174.932 176.117 -0.791 0.000 1.149 184 I CA -1.243 59.910 61.300 -0.244 0.000 1.008 184 I CB 2.093 40.015 38.000 -0.130 0.000 1.232 184 I HN 0.525 nan 8.210 nan 0.000 0.435 185 E N 2.407 121.839 120.200 -1.281 0.000 2.384 185 E HA 0.303 4.672 4.350 0.032 0.000 0.266 185 E C -1.481 174.825 176.600 -0.490 0.000 1.012 185 E CA -0.154 55.590 56.400 -1.092 0.000 0.901 185 E CB 1.022 30.346 29.700 -0.625 0.000 0.967 185 E HN 0.734 nan 8.360 nan 0.000 0.435 186 C N 5.422 124.532 119.300 -0.316 0.000 2.989 186 C HA 0.582 5.061 4.460 0.032 0.000 0.397 186 C C -1.789 173.125 174.990 -0.126 0.000 1.022 186 C CA -0.368 58.480 59.018 -0.284 0.000 1.232 186 C CB 0.062 27.687 27.740 -0.192 0.000 1.638 186 C HN 1.061 nan 8.230 nan 0.000 0.534 187 H N 2.275 121.419 119.070 0.123 0.000 2.887 187 H HA 0.477 5.052 4.556 0.032 0.000 0.290 187 H C -3.004 172.490 175.328 0.277 0.000 1.429 187 H CA -1.229 54.942 56.048 0.205 0.000 1.137 187 H CB -0.050 29.805 29.762 0.154 0.000 1.824 187 H HN 0.076 nan 8.280 nan 0.000 0.520 188 P HA -0.104 nan 4.420 nan 0.000 0.225 188 P C 0.220 177.772 177.300 0.420 0.000 1.148 188 P CA 1.330 64.588 63.100 0.265 0.000 0.779 188 P CB -0.027 31.662 31.700 -0.018 0.000 0.780 189 Y N -1.966 118.669 120.300 0.558 0.000 2.482 189 Y HA 0.352 4.921 4.550 0.031 0.000 0.270 189 Y C 1.021 177.152 175.900 0.386 0.000 1.152 189 Y CA -0.608 57.796 58.100 0.506 0.000 1.292 189 Y CB -0.164 38.621 38.460 0.541 0.000 1.070 189 Y HN -0.144 nan 8.280 nan 0.000 0.528 190 L N 0.495 121.837 121.223 0.199 0.000 2.457 190 L HA 0.289 4.648 4.340 0.032 0.000 0.259 190 L C 0.874 177.679 176.870 -0.109 0.000 1.377 190 L CA 0.055 54.859 54.840 -0.061 0.000 0.887 190 L CB 0.284 42.159 42.059 -0.307 0.000 1.085 190 L HN 0.081 nan 8.230 nan 0.000 0.509 191 T N -2.020 112.548 114.554 0.023 0.000 3.043 191 T HA 0.014 4.383 4.350 0.032 0.000 0.263 191 T C 0.708 175.383 174.700 -0.042 0.000 1.094 191 T CA 0.668 62.784 62.100 0.026 0.000 1.127 191 T CB -0.101 68.829 68.868 0.103 0.000 0.905 191 T HN 0.546 nan 8.240 nan 0.000 0.490 192 Q N 0.221 119.995 119.800 -0.044 0.000 2.503 192 Q HA -0.214 4.145 4.340 0.032 0.000 0.267 192 Q C 0.839 176.807 176.000 -0.053 0.000 1.030 192 Q CA 1.038 56.811 55.803 -0.050 0.000 1.041 192 Q CB -1.891 26.804 28.738 -0.073 0.000 1.406 192 Q HN 0.772 nan 8.270 nan 0.000 0.524 193 E N 0.794 120.957 120.200 -0.061 0.000 2.086 193 E HA -0.225 4.144 4.350 0.032 0.000 0.200 193 E C 1.584 178.127 176.600 -0.096 0.000 1.012 193 E CA 1.724 58.081 56.400 -0.072 0.000 0.812 193 E CB -0.041 29.623 29.700 -0.059 0.000 0.743 193 E HN 0.538 nan 8.360 nan 0.000 0.453 194 K N 0.371 120.660 120.400 -0.185 0.000 2.031 194 K HA -0.106 4.233 4.320 0.032 0.000 0.205 194 K C 2.260 178.838 176.600 -0.036 0.000 1.049 194 K CA 0.763 56.859 56.287 -0.318 0.000 0.939 194 K CB -0.199 31.681 32.500 -1.034 0.000 0.717 194 K HN 0.005 nan 8.250 nan 0.000 0.438 195 L N 1.750 123.034 121.223 0.102 0.000 2.109 195 L HA -0.038 4.321 4.340 0.032 0.000 0.207 195 L C 1.942 178.902 176.870 0.150 0.000 1.086 195 L CA 1.318 56.333 54.840 0.291 0.000 0.760 195 L CB -0.213 42.014 42.059 0.280 0.000 0.910 195 L HN 0.135 nan 8.230 nan 0.000 0.437 196 I N -0.763 119.836 120.570 0.049 0.000 2.163 196 I HA -0.301 3.888 4.170 0.032 0.000 0.243 196 I C 2.560 178.678 176.117 0.001 0.000 1.085 196 I CA 1.429 62.728 61.300 -0.002 0.000 1.347 196 I CB -0.475 37.494 38.000 -0.052 0.000 1.044 196 I HN 0.420 nan 8.210 nan 0.000 0.408 197 Q N 0.454 120.261 119.800 0.013 0.000 2.124 197 Q HA -0.268 4.091 4.340 0.032 0.000 0.202 197 Q C 2.178 178.199 176.000 0.035 0.000 0.977 197 Q CA 1.920 57.729 55.803 0.009 0.000 0.850 197 Q CB -0.442 28.300 28.738 0.008 0.000 0.901 197 Q HN 0.556 nan 8.270 nan 0.000 0.429 198 Y N 0.500 120.791 120.300 -0.015 0.000 2.097 198 Y HA -0.280 4.289 4.550 0.030 0.000 0.282 198 Y C 2.574 178.423 175.900 -0.086 0.000 1.152 198 Y CA 1.982 60.051 58.100 -0.051 0.000 1.136 198 Y CB -0.744 37.623 38.460 -0.155 0.000 0.975 198 Y HN 0.222 nan 8.280 nan 0.000 0.498 199 C N 0.622 119.854 119.300 -0.112 0.000 2.432 199 C HA -0.233 4.246 4.460 0.032 0.000 0.277 199 C C 2.642 177.512 174.990 -0.200 0.000 1.249 199 C CA 1.528 60.427 59.018 -0.198 0.000 1.725 199 C CB -1.272 26.428 27.740 -0.067 0.000 2.028 199 C HN 0.635 nan 8.230 nan 0.000 0.477 200 Q N 0.948 120.671 119.800 -0.128 0.000 2.135 200 Q HA -0.186 4.173 4.340 0.032 0.000 0.204 200 Q C 2.368 178.290 176.000 -0.130 0.000 0.981 200 Q CA 1.974 57.710 55.803 -0.112 0.000 0.856 200 Q CB -0.362 28.327 28.738 -0.081 0.000 0.902 200 Q HN 0.860 nan 8.270 nan 0.000 0.425 201 S N 0.308 115.914 115.700 -0.156 0.000 2.442 201 S HA -0.067 4.422 4.470 0.032 0.000 0.236 201 S C 1.510 175.995 174.600 -0.192 0.000 1.007 201 S CA 0.729 58.839 58.200 -0.151 0.000 0.965 201 S CB 0.115 63.238 63.200 -0.129 0.000 0.773 201 S HN 0.120 nan 8.310 nan 0.000 0.504 202 K N 0.639 120.872 120.400 -0.279 0.000 2.387 202 K HA 0.294 4.633 4.320 0.032 0.000 0.198 202 K C 1.265 177.766 176.600 -0.164 0.000 1.022 202 K CA 0.539 56.672 56.287 -0.256 0.000 1.128 202 K CB -0.089 32.175 32.500 -0.393 0.000 0.853 202 K HN 0.567 nan 8.250 nan 0.000 0.523 203 G N 2.027 110.747 108.800 -0.133 0.000 2.143 203 G HA2 -0.254 3.725 3.960 0.032 0.000 0.248 203 G HA3 -0.254 3.725 3.960 0.032 0.000 0.248 203 G C 0.079 174.928 174.900 -0.085 0.000 0.991 203 G CA -0.091 44.954 45.100 -0.091 0.000 0.689 203 G HN 0.313 nan 8.290 nan 0.000 0.522 204 I N 1.273 121.777 120.570 -0.111 0.000 2.301 204 I HA 0.306 4.495 4.170 0.032 0.000 0.292 204 I C 0.878 176.945 176.117 -0.083 0.000 1.046 204 I CA -0.891 60.350 61.300 -0.098 0.000 1.282 204 I CB 1.361 39.285 38.000 -0.127 0.000 1.409 204 I HN -0.125 nan 8.210 nan 0.000 0.484 205 V N 7.728 127.604 119.914 -0.063 0.000 2.637 205 V HA 0.100 4.239 4.120 0.032 0.000 0.296 205 V C 0.375 176.438 176.094 -0.052 0.000 1.046 205 V CA -0.326 61.938 62.300 -0.059 0.000 1.066 205 V CB 1.549 33.338 31.823 -0.058 0.000 0.968 205 V HN 0.371 nan 8.190 nan 0.000 0.483 206 V N 4.478 124.360 119.914 -0.053 0.000 2.427 206 V HA 0.351 4.490 4.120 0.032 0.000 0.286 206 V C 0.362 176.439 176.094 -0.028 0.000 1.034 206 V CA -0.320 61.955 62.300 -0.043 0.000 0.893 206 V CB 1.814 33.604 31.823 -0.054 0.000 0.982 206 V HN 0.970 nan 8.190 nan 0.000 0.452 207 T N 4.429 118.987 114.554 0.006 0.000 2.767 207 T HA 0.598 4.967 4.350 0.032 0.000 0.284 207 T C 0.150 174.877 174.700 0.045 0.000 0.973 207 T CA -0.233 61.896 62.100 0.048 0.000 0.996 207 T CB 1.416 70.352 68.868 0.113 0.000 0.927 207 T HN 0.873 nan 8.240 nan 0.000 0.456 208 A N 3.870 126.710 122.820 0.032 0.000 2.269 208 A HA 0.609 4.948 4.320 0.032 0.000 0.302 208 A C -0.352 177.319 177.584 0.146 0.000 1.266 208 A CA -0.658 51.388 52.037 0.015 0.000 0.894 208 A CB -0.303 18.685 19.000 -0.020 0.000 1.147 208 A HN 0.823 nan 8.150 nan 0.000 0.537 209 Y N 0.879 121.242 120.300 0.105 0.000 2.519 209 Y HA 0.574 5.143 4.550 0.031 0.000 0.324 209 Y C 0.575 176.603 175.900 0.215 0.000 1.214 209 Y CA -1.366 56.829 58.100 0.157 0.000 1.260 209 Y CB 0.422 38.982 38.460 0.166 0.000 1.311 209 Y HN 0.760 nan 8.280 nan 0.000 0.505 210 S N 1.301 117.357 115.700 0.594 0.000 3.559 210 S HA -0.131 4.359 4.470 0.032 0.000 0.369 210 S C -1.797 173.023 174.600 0.365 0.000 0.987 210 S CA 0.669 59.151 58.200 0.471 0.000 1.187 210 S CB -1.338 62.213 63.200 0.585 0.000 0.914 210 S HN 0.852 nan 8.310 nan 0.000 0.480 211 P HA 0.009 nan 4.420 nan 0.000 0.229 211 P C 0.915 178.326 177.300 0.186 0.000 1.160 211 P CA 0.705 63.950 63.100 0.242 0.000 0.777 211 P CB -0.008 31.797 31.700 0.175 0.000 0.814 212 L N -1.687 119.617 121.223 0.134 0.000 2.628 212 L HA 0.373 4.732 4.340 0.032 0.000 0.229 212 L C 1.436 178.322 176.870 0.026 0.000 1.137 212 L CA 0.483 55.363 54.840 0.066 0.000 0.909 212 L CB -0.834 41.260 42.059 0.058 0.000 1.137 212 L HN 0.049 nan 8.230 nan 0.000 0.470 213 G N -0.069 108.742 108.800 0.018 0.000 2.136 213 G HA2 -0.339 3.640 3.960 0.032 0.000 0.242 213 G HA3 -0.339 3.640 3.960 0.032 0.000 0.242 213 G C 0.517 175.487 174.900 0.118 0.000 0.989 213 G CA 0.351 45.455 45.100 0.006 0.000 0.682 213 G HN 0.321 nan 8.290 nan 0.000 0.522 214 S N -0.316 115.445 115.700 0.102 0.000 3.484 214 S HA -0.150 4.339 4.470 0.032 0.000 0.384 214 S C 0.073 174.653 174.600 -0.034 0.000 0.932 214 S CA 1.095 59.318 58.200 0.039 0.000 1.293 214 S CB -0.260 63.010 63.200 0.115 0.000 0.919 214 S HN 0.663 nan 8.310 nan 0.000 0.540 215 P HA -0.069 nan 4.420 nan 0.000 0.225 215 P C 0.796 178.026 177.300 -0.116 0.000 1.148 215 P CA 1.348 64.426 63.100 -0.036 0.000 0.779 215 P CB -0.124 31.563 31.700 -0.020 0.000 0.780 216 D N -0.453 119.829 120.400 -0.196 0.000 2.339 216 D HA -0.046 4.613 4.640 0.032 0.000 0.217 216 D C 0.810 176.844 176.300 -0.442 0.000 1.050 216 D CA -0.232 53.600 54.000 -0.280 0.000 0.856 216 D CB -0.636 39.995 40.800 -0.281 0.000 0.922 216 D HN 0.237 nan 8.370 nan 0.000 0.518 217 R N 0.898 121.090 120.500 -0.513 0.000 2.623 217 R HA 0.121 4.480 4.340 0.032 0.000 0.271 217 R C -1.764 174.073 176.300 -0.772 0.000 1.043 217 R CA -0.817 54.785 56.100 -0.829 0.000 1.083 217 R CB -0.125 29.568 30.300 -1.011 0.000 0.974 217 R HN -0.180 nan 8.270 nan 0.000 0.436 218 P HA -0.095 nan 4.420 nan 0.000 0.222 218 P C 0.193 177.449 177.300 -0.075 0.000 1.147 218 P CA 1.031 63.963 63.100 -0.279 0.000 0.790 218 P CB -0.109 31.565 31.700 -0.043 0.000 0.780 219 W N -1.476 119.869 121.300 0.075 0.000 3.239 219 W HA 0.686 5.366 4.660 0.033 0.000 0.368 219 W C 0.133 176.705 176.519 0.088 0.000 1.154 219 W CA -0.928 56.463 57.345 0.076 0.000 1.860 219 W CB -1.214 28.297 29.460 0.085 0.000 1.094 219 W HN -0.168 nan 8.180 nan 0.000 0.643 220 A N 2.216 125.021 122.820 -0.025 0.000 2.507 220 A HA 0.360 4.699 4.320 0.032 0.000 0.235 220 A C 0.262 177.921 177.584 0.124 0.000 1.070 220 A CA 0.124 52.201 52.037 0.066 0.000 0.768 220 A CB 0.280 19.269 19.000 -0.019 0.000 1.011 220 A HN 0.391 nan 8.150 nan 0.000 0.502 221 K N 1.864 122.356 120.400 0.153 0.000 2.318 221 K HA 0.406 4.745 4.320 0.032 0.000 0.249 221 K C -2.102 174.549 176.600 0.085 0.000 0.942 221 K CA -1.889 54.469 56.287 0.117 0.000 0.808 221 K CB 2.024 34.609 32.500 0.141 0.000 1.189 221 K HN 0.356 nan 8.250 nan 0.000 0.428 222 P HA -0.231 nan 4.420 nan 0.000 0.219 222 P C 0.662 177.978 177.300 0.027 0.000 1.146 222 P CA 1.343 64.463 63.100 0.033 0.000 0.808 222 P CB 0.281 31.994 31.700 0.022 0.000 0.779 223 E N -0.707 119.514 120.200 0.035 0.000 2.435 223 E HA -0.033 4.336 4.350 0.032 0.000 0.195 223 E C 0.228 176.832 176.600 0.007 0.000 1.029 223 E CA 0.242 56.652 56.400 0.017 0.000 0.865 223 E CB -0.659 29.054 29.700 0.022 0.000 0.833 223 E HN 0.157 nan 8.360 nan 0.000 0.510 224 D N 3.095 123.526 120.400 0.051 0.000 2.354 224 D HA 0.125 4.784 4.640 0.032 0.000 0.238 224 D C -2.114 174.089 176.300 -0.163 0.000 1.250 224 D CA -1.372 52.662 54.000 0.056 0.000 0.911 224 D CB 0.375 41.349 40.800 0.290 0.000 1.163 224 D HN 0.063 nan 8.370 nan 0.000 0.456 225 P HA 0.060 nan 4.420 nan 0.000 0.272 225 P C -0.781 176.317 177.300 -0.335 0.000 1.223 225 P CA -0.225 62.508 63.100 -0.612 0.000 0.784 225 P CB 0.615 31.581 31.700 -1.222 0.000 0.923 226 S N 1.776 117.431 115.700 -0.075 0.000 2.789 226 S HA 0.280 4.769 4.470 0.032 0.000 0.286 226 S C 1.053 175.683 174.600 0.050 0.000 1.153 226 S CA -0.697 57.511 58.200 0.014 0.000 1.084 226 S CB -0.222 62.973 63.200 -0.009 0.000 1.036 226 S HN 0.261 nan 8.310 nan 0.000 0.484 227 L N 4.268 125.473 121.223 -0.030 0.000 2.012 227 L HA -0.109 4.250 4.340 0.032 0.000 0.210 227 L C 2.091 178.906 176.870 -0.091 0.000 1.073 227 L CA 1.536 56.257 54.840 -0.199 0.000 0.748 227 L CB -0.368 41.510 42.059 -0.301 0.000 0.891 227 L HN 0.663 nan 8.230 nan 0.000 0.431 228 L N -0.771 120.424 121.223 -0.047 0.000 2.275 228 L HA -0.138 4.222 4.340 0.032 0.000 0.215 228 L C 1.966 178.820 176.870 -0.026 0.000 1.119 228 L CA 0.727 55.550 54.840 -0.029 0.000 0.790 228 L CB -0.238 41.813 42.059 -0.014 0.000 0.919 228 L HN 0.264 nan 8.230 nan 0.000 0.443 229 E N -0.927 119.258 120.200 -0.025 0.000 2.476 229 E HA 0.033 4.402 4.350 0.032 0.000 0.196 229 E C -0.047 176.533 176.600 -0.033 0.000 1.029 229 E CA 0.008 56.392 56.400 -0.026 0.000 0.896 229 E CB 0.067 29.753 29.700 -0.024 0.000 1.012 229 E HN 0.237 nan 8.360 nan 0.000 0.475 230 D N 1.808 122.186 120.400 -0.036 0.000 2.371 230 D HA 0.025 4.684 4.640 0.032 0.000 0.256 230 D C -1.717 174.542 176.300 -0.068 0.000 1.193 230 D CA -1.985 51.983 54.000 -0.053 0.000 0.881 230 D CB 1.696 42.467 40.800 -0.048 0.000 1.143 230 D HN -0.163 nan 8.370 nan 0.000 0.473 231 P HA -0.113 nan 4.420 nan 0.000 0.217 231 P C 1.067 178.336 177.300 -0.052 0.000 1.148 231 P CA 1.231 64.297 63.100 -0.057 0.000 0.828 231 P CB 0.281 31.945 31.700 -0.060 0.000 0.783 232 R N -1.060 119.385 120.500 -0.091 0.000 2.093 232 R HA 0.060 4.419 4.340 0.032 0.000 0.224 232 R C 2.278 178.598 176.300 0.034 0.000 1.101 232 R CA 0.984 57.054 56.100 -0.050 0.000 0.979 232 R CB -0.648 29.534 30.300 -0.197 0.000 0.877 232 R HN 0.254 nan 8.270 nan 0.000 0.441 233 I N 0.936 121.507 120.570 0.001 0.000 2.286 233 I HA -0.194 3.995 4.170 0.032 0.000 0.245 233 I C 1.895 178.023 176.117 0.018 0.000 1.104 233 I CA 1.198 62.520 61.300 0.037 0.000 1.397 233 I CB -0.229 37.769 38.000 -0.003 0.000 1.072 233 I HN 0.062 nan 8.210 nan 0.000 0.417 234 K N 1.345 121.743 120.400 -0.004 0.000 2.103 234 K HA -0.165 4.174 4.320 0.032 0.000 0.207 234 K C 2.280 178.883 176.600 0.004 0.000 1.048 234 K CA 1.617 57.901 56.287 -0.005 0.000 0.930 234 K CB -0.297 32.194 32.500 -0.016 0.000 0.716 234 K HN 0.326 nan 8.250 nan 0.000 0.444 235 A N 1.303 124.129 122.820 0.010 0.000 1.898 235 A HA -0.127 4.212 4.320 0.032 0.000 0.216 235 A C 2.114 179.716 177.584 0.029 0.000 1.181 235 A CA 1.212 53.257 52.037 0.012 0.000 0.620 235 A CB -0.526 18.483 19.000 0.015 0.000 0.819 235 A HN 0.174 nan 8.150 nan 0.000 0.442 236 I N -0.218 120.388 120.570 0.060 0.000 2.226 236 I HA -0.281 3.908 4.170 0.032 0.000 0.245 236 I C 2.975 179.182 176.117 0.150 0.000 1.100 236 I CA 1.004 62.373 61.300 0.115 0.000 1.374 236 I CB -0.346 37.728 38.000 0.124 0.000 1.057 236 I HN 0.360 nan 8.210 nan 0.000 0.413 237 A N 0.847 123.715 122.820 0.079 0.000 1.883 237 A HA -0.206 4.133 4.320 0.032 0.000 0.217 237 A C 2.562 180.151 177.584 0.009 0.000 1.186 237 A CA 2.010 54.070 52.037 0.038 0.000 0.624 237 A CB -0.941 18.059 19.000 0.000 0.000 0.822 237 A HN 0.432 nan 8.150 nan 0.000 0.444 238 A N -0.277 122.541 122.820 -0.004 0.000 1.940 238 A HA -0.201 4.138 4.320 0.032 0.000 0.219 238 A C 2.133 179.689 177.584 -0.047 0.000 1.176 238 A CA 2.109 54.130 52.037 -0.027 0.000 0.631 238 A CB -0.489 18.497 19.000 -0.023 0.000 0.814 238 A HN 0.588 nan 8.150 nan 0.000 0.446 239 K N -1.228 119.136 120.400 -0.060 0.000 2.097 239 K HA -0.194 4.145 4.320 0.032 0.000 0.206 239 K C 1.412 177.866 176.600 -0.243 0.000 1.049 239 K CA 1.562 57.758 56.287 -0.151 0.000 0.933 239 K CB -0.233 32.145 32.500 -0.203 0.000 0.717 239 K HN 0.655 nan 8.250 nan 0.000 0.442 240 H N 0.213 119.243 119.070 -0.067 0.000 2.539 240 H HA 0.107 4.682 4.556 0.032 0.000 0.269 240 H C -0.251 174.967 175.328 -0.183 0.000 0.980 240 H CA 0.518 56.499 56.048 -0.113 0.000 1.152 240 H CB 0.032 29.703 29.762 -0.151 0.000 1.407 240 H HN 0.344 nan 8.280 nan 0.000 0.564 241 N N 1.359 120.018 118.700 -0.069 0.000 2.740 241 N HA -0.160 4.599 4.740 0.032 0.000 0.248 241 N C -0.674 174.747 175.510 -0.149 0.000 1.062 241 N CA 0.527 53.525 53.050 -0.088 0.000 0.704 241 N CB -0.232 38.215 38.487 -0.067 0.000 0.968 241 N HN 0.215 nan 8.380 nan 0.000 0.547 242 K N -0.429 119.860 120.400 -0.186 0.000 2.395 242 K HA 0.542 4.881 4.320 0.032 0.000 0.245 242 K C 0.571 177.094 176.600 -0.128 0.000 1.017 242 K CA -0.551 55.584 56.287 -0.253 0.000 0.852 242 K CB 0.927 33.078 32.500 -0.583 0.000 1.311 242 K HN 0.160 nan 8.250 nan 0.000 0.452 243 T N -2.762 111.739 114.554 -0.089 0.000 2.849 243 T HA 0.028 4.397 4.350 0.032 0.000 0.284 243 T C 1.386 176.074 174.700 -0.020 0.000 1.004 243 T CA 0.054 62.131 62.100 -0.037 0.000 1.021 243 T CB 1.033 69.894 68.868 -0.011 0.000 1.013 243 T HN 0.567 nan 8.240 nan 0.000 0.527 244 T N 0.446 114.996 114.554 -0.007 0.000 2.746 244 T HA -0.106 4.263 4.350 0.032 0.000 0.267 244 T C 2.216 176.928 174.700 0.020 0.000 1.039 244 T CA 1.779 63.881 62.100 0.003 0.000 1.142 244 T CB -1.107 67.757 68.868 -0.006 0.000 0.866 244 T HN 0.808 nan 8.240 nan 0.000 0.444 245 A N 0.781 123.616 122.820 0.025 0.000 1.908 245 A HA -0.139 4.200 4.320 0.032 0.000 0.218 245 A C 2.310 179.936 177.584 0.069 0.000 1.181 245 A CA 1.954 54.018 52.037 0.046 0.000 0.627 245 A CB -0.814 18.216 19.000 0.049 0.000 0.818 245 A HN 0.712 nan 8.150 nan 0.000 0.445 246 Q N -0.612 119.229 119.800 0.069 0.000 2.084 246 Q HA -0.117 4.242 4.340 0.032 0.000 0.202 246 Q C 2.127 178.254 176.000 0.212 0.000 0.978 246 Q CA 1.621 57.498 55.803 0.124 0.000 0.844 246 Q CB -0.358 28.428 28.738 0.081 0.000 0.898 246 Q HN 0.496 nan 8.270 nan 0.000 0.426 247 V N 1.016 121.023 119.914 0.155 0.000 2.343 247 V HA -0.259 3.880 4.120 0.032 0.000 0.247 247 V C 2.122 178.295 176.094 0.131 0.000 1.051 247 V CA 1.556 63.958 62.300 0.170 0.000 1.036 247 V CB -0.451 31.423 31.823 0.085 0.000 0.654 247 V HN 0.365 nan 8.190 nan 0.000 0.451 248 L N -0.889 120.393 121.223 0.099 0.000 2.191 248 L HA -0.154 4.205 4.340 0.032 0.000 0.212 248 L C 2.219 179.181 176.870 0.153 0.000 1.103 248 L CA 1.438 56.354 54.840 0.126 0.000 0.769 248 L CB -0.394 41.715 42.059 0.083 0.000 0.908 248 L HN 0.302 nan 8.230 nan 0.000 0.438 249 I N -0.921 119.707 120.570 0.097 0.000 2.400 249 I HA -0.181 4.008 4.170 0.032 0.000 0.248 249 I C 2.692 178.783 176.117 -0.043 0.000 1.109 249 I CA 0.517 61.837 61.300 0.034 0.000 1.425 249 I CB -0.103 37.907 38.000 0.016 0.000 1.094 249 I HN 0.124 nan 8.210 nan 0.000 0.425 250 R N 1.096 121.565 120.500 -0.052 0.000 2.115 250 R HA -0.203 4.156 4.340 0.032 0.000 0.230 250 R C 2.150 178.392 176.300 -0.096 0.000 1.111 250 R CA 1.423 57.398 56.100 -0.208 0.000 0.976 250 R CB -0.816 29.261 30.300 -0.373 0.000 0.870 250 R HN 0.257 nan 8.270 nan 0.000 0.445 251 F N 2.458 122.332 119.950 -0.126 0.000 2.043 251 F HA -0.109 4.437 4.527 0.032 0.000 0.297 251 F C -1.012 174.728 175.800 -0.099 0.000 1.121 251 F CA 1.424 59.366 58.000 -0.097 0.000 1.199 251 F CB -1.217 37.756 39.000 -0.045 0.000 0.968 251 F HN 0.093 nan 8.300 nan 0.000 0.478 252 P HA -0.192 nan 4.420 nan 0.000 0.218 252 P C 2.004 179.149 177.300 -0.259 0.000 1.149 252 P CA 2.011 64.886 63.100 -0.375 0.000 0.817 252 P CB -0.380 31.192 31.700 -0.213 0.000 0.785 253 M N -0.444 119.026 119.600 -0.215 0.000 2.108 253 M HA -0.187 4.312 4.480 0.032 0.000 0.261 253 M C 2.219 178.398 176.300 -0.203 0.000 1.066 253 M CA 1.892 57.060 55.300 -0.220 0.000 1.107 253 M CB -0.917 31.499 32.600 -0.307 0.000 1.356 253 M HN -0.025 nan 8.290 nan 0.000 0.406 254 Q N -0.292 119.385 119.800 -0.204 0.000 2.482 254 Q HA -0.009 4.350 4.340 0.032 0.000 0.209 254 Q C 1.102 177.009 176.000 -0.156 0.000 0.961 254 Q CA 0.412 56.117 55.803 -0.164 0.000 0.945 254 Q CB 0.123 28.781 28.738 -0.133 0.000 1.012 254 Q HN 0.503 nan 8.270 nan 0.000 0.515 255 R N 0.367 120.742 120.500 -0.208 0.000 2.388 255 R HA 0.073 4.432 4.340 0.032 0.000 0.247 255 R C 0.119 176.327 176.300 -0.154 0.000 0.931 255 R CA -0.072 55.908 56.100 -0.199 0.000 1.082 255 R CB 0.069 30.190 30.300 -0.299 0.000 1.135 255 R HN 0.133 nan 8.270 nan 0.000 0.525 256 N N 0.526 119.145 118.700 -0.135 0.000 2.782 256 N HA -0.161 4.598 4.740 0.032 0.000 0.251 256 N C -0.908 174.538 175.510 -0.106 0.000 1.101 256 N CA 0.635 53.620 53.050 -0.108 0.000 0.764 256 N CB -1.083 37.351 38.487 -0.088 0.000 1.122 256 N HN 0.213 nan 8.380 nan 0.000 0.561 257 L N -0.461 120.686 121.223 -0.126 0.000 2.399 257 L HA 0.545 4.904 4.340 0.032 0.000 0.265 257 L C 0.906 177.728 176.870 -0.080 0.000 1.089 257 L CA -1.150 53.627 54.840 -0.105 0.000 0.802 257 L CB 1.039 43.019 42.059 -0.131 0.000 1.180 257 L HN -0.201 nan 8.230 nan 0.000 0.454 258 V N 1.696 121.586 119.914 -0.039 0.000 2.686 258 V HA 0.437 4.577 4.120 0.032 0.000 0.295 258 V C -0.043 176.068 176.094 0.029 0.000 1.057 258 V CA -0.448 61.859 62.300 0.012 0.000 1.012 258 V CB 2.058 33.913 31.823 0.053 0.000 1.006 258 V HN 0.478 nan 8.190 nan 0.000 0.477 259 V N 5.699 125.640 119.914 0.045 0.000 2.888 259 V HA 0.619 4.758 4.120 0.032 0.000 0.309 259 V C -0.641 175.494 176.094 0.068 0.000 1.114 259 V CA -0.546 61.785 62.300 0.051 0.000 0.940 259 V CB 2.093 33.919 31.823 0.006 0.000 1.021 259 V HN 0.807 nan 8.190 nan 0.000 0.426 260 I N 3.989 124.619 120.570 0.101 0.000 2.956 260 I HA 0.540 4.729 4.170 0.032 0.000 0.311 260 I C -2.585 173.612 176.117 0.133 0.000 1.436 260 I CA -1.763 59.589 61.300 0.087 0.000 0.872 260 I CB 1.285 39.331 38.000 0.077 0.000 2.099 260 I HN 0.373 nan 8.210 nan 0.000 0.624 261 P HA -0.000 nan 4.420 nan 0.000 0.268 261 P C -0.600 176.769 177.300 0.114 0.000 1.205 261 P CA 0.130 63.314 63.100 0.139 0.000 0.771 261 P CB 1.161 32.949 31.700 0.147 0.000 0.858 262 K N 2.110 122.557 120.400 0.078 0.000 2.156 262 K HA 0.472 4.811 4.320 0.032 0.000 0.271 262 K C -0.900 175.700 176.600 -0.000 0.000 0.995 262 K CA -0.385 55.917 56.287 0.025 0.000 0.890 262 K CB 0.959 33.458 32.500 -0.003 0.000 1.073 262 K HN 0.486 nan 8.250 nan 0.000 0.454 263 S N 2.084 117.768 115.700 -0.027 0.000 2.537 263 S HA 0.348 4.837 4.470 0.032 0.000 0.270 263 S C -0.270 174.294 174.600 -0.060 0.000 1.142 263 S CA -0.522 57.657 58.200 -0.036 0.000 0.870 263 S CB 1.185 64.383 63.200 -0.004 0.000 1.112 263 S HN 0.420 nan 8.310 nan 0.000 0.466 264 V N 0.744 120.623 119.914 -0.058 0.000 3.427 264 V HA 0.458 4.597 4.120 0.032 0.000 0.305 264 V C 0.250 176.319 176.094 -0.042 0.000 1.412 264 V CA -0.046 62.220 62.300 -0.056 0.000 1.086 264 V CB 0.012 31.801 31.823 -0.057 0.000 0.964 264 V HN 0.689 nan 8.190 nan 0.000 0.439 265 T N 3.524 118.059 114.554 -0.031 0.000 2.733 265 T HA 0.378 4.747 4.350 0.032 0.000 0.294 265 T C -1.747 172.949 174.700 -0.008 0.000 0.956 265 T CA -0.718 61.372 62.100 -0.017 0.000 0.987 265 T CB 1.661 70.523 68.868 -0.010 0.000 0.920 265 T HN 0.186 nan 8.240 nan 0.000 0.470 266 P HA -0.118 nan 4.420 nan 0.000 0.216 266 P C 1.254 178.568 177.300 0.024 0.000 1.153 266 P CA 1.016 64.116 63.100 0.001 0.000 0.858 266 P CB 0.284 31.983 31.700 -0.002 0.000 0.789 267 E N -0.817 119.398 120.200 0.025 0.000 2.110 267 E HA -0.138 4.231 4.350 0.032 0.000 0.193 267 E C 2.066 178.701 176.600 0.058 0.000 0.988 267 E CA 1.096 57.519 56.400 0.039 0.000 0.804 267 E CB -0.529 29.188 29.700 0.028 0.000 0.745 267 E HN 0.231 nan 8.360 nan 0.000 0.458 268 R N -0.049 120.481 120.500 0.050 0.000 2.090 268 R HA 0.065 4.424 4.340 0.032 0.000 0.228 268 R C 2.327 178.695 176.300 0.114 0.000 1.110 268 R CA 0.836 56.977 56.100 0.069 0.000 0.973 268 R CB -0.295 30.032 30.300 0.045 0.000 0.869 268 R HN 0.176 nan 8.270 nan 0.000 0.440 269 I N 0.816 121.442 120.570 0.093 0.000 2.118 269 I HA -0.333 3.856 4.170 0.032 0.000 0.241 269 I C 2.603 178.903 176.117 0.304 0.000 1.070 269 I CA 1.634 63.016 61.300 0.136 0.000 1.327 269 I CB -0.424 37.566 38.000 -0.017 0.000 1.034 269 I HN 0.208 nan 8.210 nan 0.000 0.405 270 A N -0.137 122.808 122.820 0.209 0.000 1.898 270 A HA -0.248 4.091 4.320 0.032 0.000 0.216 270 A C 2.319 180.047 177.584 0.241 0.000 1.181 270 A CA 1.831 54.004 52.037 0.226 0.000 0.620 270 A CB -0.629 18.450 19.000 0.132 0.000 0.819 270 A HN 0.488 nan 8.150 nan 0.000 0.442 271 E N -0.140 120.167 120.200 0.179 0.000 2.106 271 E HA -0.199 4.170 4.350 0.032 0.000 0.192 271 E C 1.593 178.300 176.600 0.178 0.000 0.984 271 E CA 1.093 57.583 56.400 0.150 0.000 0.806 271 E CB -0.107 29.651 29.700 0.098 0.000 0.750 271 E HN 0.535 nan 8.360 nan 0.000 0.458 272 N N 0.110 118.940 118.700 0.217 0.000 2.205 272 N HA -0.172 4.587 4.740 0.032 0.000 0.186 272 N C 1.350 176.983 175.510 0.206 0.000 1.015 272 N CA 0.782 53.962 53.050 0.217 0.000 0.862 272 N CB -0.358 38.289 38.487 0.267 0.000 0.986 272 N HN 0.192 nan 8.380 nan 0.000 0.429 273 F N 1.334 121.335 119.950 0.085 0.000 2.558 273 F HA 0.089 4.635 4.527 0.031 0.000 0.298 273 F C 0.630 176.496 175.800 0.110 0.000 1.119 273 F CA 0.548 58.531 58.000 -0.029 0.000 1.451 273 F CB 0.188 39.103 39.000 -0.141 0.000 1.091 273 F HN -0.180 nan 8.300 nan 0.000 0.563 274 K N 0.908 121.403 120.400 0.157 0.000 2.751 274 K HA 0.174 4.513 4.320 0.032 0.000 0.252 274 K C 0.482 177.167 176.600 0.141 0.000 1.277 274 K CA 0.111 56.487 56.287 0.148 0.000 1.226 274 K CB 0.142 32.735 32.500 0.154 0.000 1.658 274 K HN 0.190 nan 8.250 nan 0.000 0.303 275 V N -3.106 116.821 119.914 0.021 0.000 3.398 275 V HA 0.194 4.333 4.120 0.032 0.000 0.298 275 V C 0.749 176.622 176.094 -0.369 0.000 1.496 275 V CA -0.109 62.142 62.300 -0.080 0.000 1.044 275 V CB -0.539 31.123 31.823 -0.268 0.000 0.880 275 V HN 0.286 nan 8.190 nan 0.000 0.443 276 F N 2.674 122.513 119.950 -0.185 0.000 2.765 276 F HA 0.304 4.849 4.527 0.031 0.000 0.302 276 F C 1.646 177.363 175.800 -0.137 0.000 1.111 276 F CA 0.754 58.626 58.000 -0.213 0.000 1.359 276 F CB 0.508 39.375 39.000 -0.221 0.000 1.097 276 F HN 0.403 nan 8.300 nan 0.000 0.577 277 D N -0.356 120.101 120.400 0.095 0.000 2.571 277 D HA 0.065 4.724 4.640 0.032 0.000 0.239 277 D C -0.179 176.232 176.300 0.186 0.000 1.267 277 D CA -0.054 54.020 54.000 0.122 0.000 0.823 277 D CB -0.574 40.313 40.800 0.146 0.000 1.056 277 D HN 0.200 nan 8.370 nan 0.000 0.494 278 F N -0.814 119.119 119.950 -0.029 0.000 2.664 278 F HA 0.780 5.326 4.527 0.032 0.000 0.317 278 F C -1.187 174.568 175.800 -0.075 0.000 1.108 278 F CA -1.091 56.890 58.000 -0.031 0.000 0.957 278 F CB 1.350 40.334 39.000 -0.028 0.000 1.365 278 F HN -0.285 nan 8.300 nan 0.000 0.475 279 E N 2.017 122.191 120.200 -0.043 0.000 2.275 279 E HA 0.426 4.795 4.350 0.032 0.000 0.270 279 E C -1.474 175.056 176.600 -0.117 0.000 0.882 279 E CA -0.820 55.470 56.400 -0.182 0.000 0.758 279 E CB 3.060 32.725 29.700 -0.058 0.000 1.195 279 E HN 0.609 nan 8.360 nan 0.000 0.419 280 L N 2.302 123.403 121.223 -0.204 0.000 2.380 280 L HA 0.157 4.516 4.340 0.032 0.000 0.273 280 L C 0.959 177.839 176.870 0.016 0.000 1.138 280 L CA -0.222 54.554 54.840 -0.107 0.000 0.832 280 L CB 0.663 42.676 42.059 -0.075 0.000 1.124 280 L HN 0.576 nan 8.230 nan 0.000 0.454 281 S N 0.606 116.369 115.700 0.106 0.000 2.608 281 S HA 0.054 4.543 4.470 0.032 0.000 0.261 281 S C 1.281 175.907 174.600 0.043 0.000 1.314 281 S CA -0.209 58.036 58.200 0.076 0.000 0.992 281 S CB 1.278 64.534 63.200 0.093 0.000 0.935 281 S HN 0.745 nan 8.310 nan 0.000 0.564 282 S N 0.109 115.826 115.700 0.028 0.000 2.382 282 S HA -0.266 4.223 4.470 0.032 0.000 0.228 282 S C 1.886 176.497 174.600 0.017 0.000 1.027 282 S CA 1.283 59.494 58.200 0.018 0.000 0.991 282 S CB -0.892 62.313 63.200 0.008 0.000 0.823 282 S HN 0.842 nan 8.310 nan 0.000 0.469 283 Q N 1.154 120.966 119.800 0.020 0.000 2.084 283 Q HA -0.187 4.172 4.340 0.032 0.000 0.202 283 Q C 1.383 177.385 176.000 0.003 0.000 0.978 283 Q CA 1.807 57.616 55.803 0.010 0.000 0.844 283 Q CB -0.272 28.475 28.738 0.016 0.000 0.898 283 Q HN 0.531 nan 8.270 nan 0.000 0.426 284 D N 0.042 120.460 120.400 0.030 0.000 2.104 284 D HA -0.191 4.468 4.640 0.032 0.000 0.194 284 D C 1.937 178.217 176.300 -0.034 0.000 0.994 284 D CA 1.218 55.231 54.000 0.020 0.000 0.830 284 D CB -0.111 40.745 40.800 0.093 0.000 0.959 284 D HN 0.329 nan 8.370 nan 0.000 0.452 285 M N 0.438 120.049 119.600 0.019 0.000 2.086 285 M HA -0.102 4.397 4.480 0.032 0.000 0.261 285 M C 2.274 178.599 176.300 0.041 0.000 1.067 285 M CA 1.238 56.590 55.300 0.087 0.000 1.116 285 M CB -1.379 31.288 32.600 0.110 0.000 1.348 285 M HN -0.042 nan 8.290 nan 0.000 0.407 286 T N 0.454 115.005 114.554 -0.005 0.000 2.821 286 T HA -0.099 4.270 4.350 0.032 0.000 0.267 286 T C 1.824 176.447 174.700 -0.128 0.000 1.046 286 T CA 1.835 63.915 62.100 -0.034 0.000 1.139 286 T CB -0.295 68.559 68.868 -0.022 0.000 0.871 286 T HN 0.414 nan 8.240 nan 0.000 0.454 287 T N 2.432 116.882 114.554 -0.173 0.000 2.708 287 T HA 0.032 4.402 4.350 0.032 0.000 0.266 287 T C 1.979 176.233 174.700 -0.743 0.000 1.037 287 T CA 0.889 62.791 62.100 -0.328 0.000 1.146 287 T CB -0.456 68.296 68.868 -0.194 0.000 0.865 287 T HN 0.245 nan 8.240 nan 0.000 0.435 288 L N 0.404 121.254 121.223 -0.622 0.000 2.046 288 L HA -0.051 4.308 4.340 0.032 0.000 0.208 288 L C 2.458 178.982 176.870 -0.576 0.000 1.077 288 L CA 1.091 55.428 54.840 -0.838 0.000 0.747 288 L CB -0.596 40.808 42.059 -1.093 0.000 0.896 288 L HN 0.243 nan 8.230 nan 0.000 0.432 289 L N -0.409 120.688 121.223 -0.209 0.000 2.127 289 L HA -0.205 4.154 4.340 0.032 0.000 0.211 289 L C 2.763 179.607 176.870 -0.044 0.000 1.089 289 L CA 1.430 56.291 54.840 0.034 0.000 0.757 289 L CB -0.576 41.540 42.059 0.095 0.000 0.899 289 L HN 0.414 nan 8.230 nan 0.000 0.434 290 S N -1.244 114.339 115.700 -0.196 0.000 2.507 290 S HA -0.160 4.329 4.470 0.032 0.000 0.235 290 S C 1.601 176.257 174.600 0.094 0.000 0.988 290 S CA 0.512 58.661 58.200 -0.083 0.000 0.944 290 S CB -0.458 62.674 63.200 -0.114 0.000 0.762 290 S HN 0.391 nan 8.310 nan 0.000 0.526 291 Y N 2.052 122.405 120.300 0.089 0.000 2.529 291 Y HA 0.366 4.935 4.550 0.031 0.000 0.290 291 Y C 0.967 177.010 175.900 0.239 0.000 1.177 291 Y CA -1.573 56.623 58.100 0.160 0.000 1.305 291 Y CB -1.663 36.913 38.460 0.194 0.000 1.047 291 Y HN 0.343 nan 8.280 nan 0.000 0.522 292 N N 1.943 120.829 118.700 0.309 0.000 2.412 292 N HA -0.054 4.705 4.740 0.032 0.000 0.254 292 N C 0.455 176.100 175.510 0.225 0.000 1.232 292 N CA 0.405 53.621 53.050 0.276 0.000 0.880 292 N CB 0.418 39.009 38.487 0.173 0.000 1.076 292 N HN 0.284 nan 8.380 nan 0.000 0.458 293 R N 1.659 122.308 120.500 0.248 0.000 2.549 293 R HA 0.269 4.628 4.340 0.032 0.000 0.399 293 R C -0.370 176.061 176.300 0.217 0.000 0.964 293 R CA -0.581 55.622 56.100 0.172 0.000 1.173 293 R CB -0.173 30.181 30.300 0.090 0.000 1.535 293 R HN 0.497 nan 8.270 nan 0.000 0.551 294 N N 0.548 119.382 118.700 0.223 0.000 2.693 294 N HA -0.218 4.541 4.740 0.032 0.000 0.249 294 N C -1.062 174.597 175.510 0.248 0.000 1.119 294 N CA 1.161 54.320 53.050 0.182 0.000 0.717 294 N CB -1.116 37.444 38.487 0.122 0.000 1.071 294 N HN 0.451 nan 8.380 nan 0.000 0.555 295 W N 2.123 123.517 121.300 0.156 0.000 2.416 295 W HA 0.294 4.975 4.660 0.034 0.000 0.318 295 W C 0.611 177.284 176.519 0.257 0.000 1.150 295 W CA -0.650 56.806 57.345 0.186 0.000 1.392 295 W CB 0.340 29.907 29.460 0.178 0.000 1.311 295 W HN -0.008 nan 8.180 nan 0.000 0.436 296 R N 5.668 126.041 120.500 -0.212 0.000 2.265 296 R HA 0.249 4.608 4.340 0.032 0.000 0.328 296 R C 0.831 176.932 176.300 -0.331 0.000 0.969 296 R CA -0.129 55.849 56.100 -0.202 0.000 0.832 296 R CB 1.161 31.358 30.300 -0.172 0.000 1.139 296 R HN 0.585 nan 8.270 nan 0.000 0.457 297 V N 0.928 120.714 119.914 -0.212 0.000 2.788 297 V HA 0.134 4.274 4.120 0.032 0.000 0.251 297 V C 0.443 176.793 176.094 0.427 0.000 1.068 297 V CA 0.409 62.687 62.300 -0.036 0.000 1.090 297 V CB 0.133 31.957 31.823 0.002 0.000 0.710 297 V HN 0.589 nan 8.190 nan 0.000 0.467 298 C N 1.953 121.517 119.300 0.441 0.000 2.317 298 C HA 0.862 5.341 4.460 0.032 0.000 0.306 298 C C 1.155 176.496 174.990 0.586 0.000 1.087 298 C CA 0.117 59.522 59.018 0.645 0.000 1.529 298 C CB -0.305 27.927 27.740 0.820 0.000 1.880 298 C HN 0.617 nan 8.230 nan 0.000 0.417 299 A N 2.272 125.308 122.820 0.361 0.000 2.470 299 A HA 0.420 4.759 4.320 0.032 0.000 0.251 299 A C 0.852 178.666 177.584 0.383 0.000 1.245 299 A CA -0.153 52.185 52.037 0.501 0.000 0.932 299 A CB -0.159 19.006 19.000 0.274 0.000 1.037 299 A HN 0.985 nan 8.150 nan 0.000 0.522 300 L N -0.569 120.707 121.223 0.088 0.000 3.854 300 L HA -0.214 4.145 4.340 0.032 0.000 0.460 300 L C 0.846 177.681 176.870 -0.057 0.000 1.228 300 L CA 0.404 55.151 54.840 -0.156 0.000 0.760 300 L CB -1.544 40.172 42.059 -0.571 0.000 1.597 300 L HN 0.526 nan 8.230 nan 0.000 0.852 301 L N -0.503 120.634 121.223 -0.145 0.000 2.265 301 L HA -0.155 4.204 4.340 0.032 0.000 0.215 301 L C 2.197 178.958 176.870 -0.182 0.000 1.117 301 L CA 1.392 56.143 54.840 -0.149 0.000 0.782 301 L CB -0.352 41.593 42.059 -0.190 0.000 0.914 301 L HN 0.869 nan 8.230 nan 0.000 0.441 302 S N -2.197 113.392 115.700 -0.185 0.000 2.555 302 S HA -0.096 4.393 4.470 0.032 0.000 0.230 302 S C 1.362 175.874 174.600 -0.146 0.000 0.978 302 S CA 0.317 58.418 58.200 -0.164 0.000 0.934 302 S CB -0.473 62.619 63.200 -0.180 0.000 0.766 302 S HN 0.451 nan 8.310 nan 0.000 0.533 303 C N 2.352 121.564 119.300 -0.146 0.000 2.994 303 C HA 0.357 4.836 4.460 0.032 0.000 0.284 303 C C 2.335 177.185 174.990 -0.233 0.000 1.404 303 C CA -0.001 58.955 59.018 -0.103 0.000 1.775 303 C CB -1.143 26.604 27.740 0.011 0.000 2.458 303 C HN 0.809 nan 8.230 nan 0.000 0.593 304 T N -1.162 113.112 114.554 -0.467 0.000 3.163 304 T HA -0.093 4.276 4.350 0.032 0.000 0.260 304 T C 1.589 176.139 174.700 -0.251 0.000 1.156 304 T CA 1.487 63.104 62.100 -0.805 0.000 1.072 304 T CB -0.345 68.150 68.868 -0.622 0.000 0.937 304 T HN 0.570 nan 8.240 nan 0.000 0.528 305 S N -0.174 115.451 115.700 -0.126 0.000 2.527 305 S HA -0.000 4.489 4.470 0.032 0.000 0.222 305 S C 0.842 175.460 174.600 0.031 0.000 0.985 305 S CA -0.453 57.723 58.200 -0.039 0.000 0.921 305 S CB -0.734 62.428 63.200 -0.065 0.000 0.772 305 S HN 0.695 nan 8.310 nan 0.000 0.529 306 H N 3.047 122.110 119.070 -0.012 0.000 2.732 306 H HA 0.186 4.758 4.556 0.027 0.000 0.351 306 H C 1.352 176.724 175.328 0.074 0.000 1.090 306 H CA 0.730 56.796 56.048 0.029 0.000 1.431 306 H CB 1.226 31.019 29.762 0.052 0.000 1.447 306 H HN 0.458 nan 8.280 nan 0.000 0.582 307 K N 2.840 123.273 120.400 0.056 0.000 2.280 307 K HA -0.092 4.247 4.320 0.032 0.000 0.202 307 K C -0.054 176.675 176.600 0.214 0.000 1.047 307 K CA 1.682 58.038 56.287 0.116 0.000 0.942 307 K CB 0.346 32.844 32.500 -0.003 0.000 0.739 307 K HN 0.396 nan 8.250 nan 0.000 0.457 308 D N 0.183 120.799 120.400 0.360 0.000 2.368 308 D HA -0.024 4.635 4.640 0.032 0.000 0.218 308 D C -0.592 175.694 176.300 -0.024 0.000 1.112 308 D CA -0.300 53.772 54.000 0.120 0.000 0.834 308 D CB -0.198 40.625 40.800 0.038 0.000 0.953 308 D HN 0.197 nan 8.370 nan 0.000 0.505 309 Y N 3.514 123.782 120.300 -0.054 0.000 2.805 309 Y HA -0.016 4.551 4.550 0.028 0.000 0.331 309 Y C -1.349 174.358 175.900 -0.321 0.000 1.241 309 Y CA -1.056 56.900 58.100 -0.240 0.000 1.546 309 Y CB 0.972 39.282 38.460 -0.249 0.000 1.248 309 Y HN -0.060 nan 8.280 nan 0.000 0.559 310 P HA -0.026 nan 4.420 nan 0.000 0.239 310 P C -0.436 176.624 177.300 -0.401 0.000 1.188 310 P CA 0.821 63.512 63.100 -0.680 0.000 0.794 310 P CB 0.329 31.620 31.700 -0.681 0.000 0.937 311 F N 0.305 119.713 119.950 -0.903 0.000 2.701 311 F HA 0.329 4.879 4.527 0.037 0.000 0.315 311 F C 1.366 177.143 175.800 -0.038 0.000 1.277 311 F CA -0.887 56.870 58.000 -0.405 0.000 1.180 311 F CB -0.683 38.108 39.000 -0.347 0.000 1.273 311 F HN -0.009 nan 8.300 nan 0.000 0.532 312 H N -1.885 117.371 119.070 0.310 0.000 3.067 312 H HA 0.181 4.755 4.556 0.030 0.000 0.241 312 H C 0.726 176.140 175.328 0.143 0.000 0.961 312 H CA 0.101 56.298 56.048 0.248 0.000 1.123 312 H CB 0.538 30.427 29.762 0.212 0.000 1.448 312 H HN 0.110 nan 8.280 nan 0.000 0.457 313 E N 1.921 122.247 120.200 0.210 0.000 2.418 313 E HA -0.061 4.308 4.350 0.032 0.000 0.261 313 E C 1.198 177.863 176.600 0.109 0.000 1.070 313 E CA 0.176 56.632 56.400 0.093 0.000 0.931 313 E CB 1.429 31.118 29.700 -0.019 0.000 0.954 313 E HN 0.457 nan 8.360 nan 0.000 0.439 314 E N 1.732 121.990 120.200 0.097 0.000 2.085 314 E HA -0.179 4.190 4.350 0.032 0.000 0.194 314 E C 0.162 176.936 176.600 0.291 0.000 0.994 314 E CA 1.245 57.758 56.400 0.189 0.000 0.801 314 E CB 0.141 29.988 29.700 0.246 0.000 0.743 314 E HN 0.370 nan 8.360 nan 0.000 0.453 315 F N 0.000 119.970 119.950 0.033 0.000 2.286 315 F HA 0.000 4.548 4.527 0.035 0.000 0.279 315 F CA 0.000 58.034 58.000 0.057 0.000 1.383 315 F CB 0.000 39.035 39.000 0.058 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574