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 1ny2_1_2 DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETWKGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF GE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.155 176.117 0.064 0.000 1.063 16 I CA 0.000 61.343 61.300 0.072 0.000 1.566 16 I CB 0.000 38.027 38.000 0.045 0.000 1.214 17 V N 5.784 125.738 119.914 0.066 0.000 2.509 17 V HA 0.407 4.527 4.120 0.001 0.000 0.284 17 V C 0.983 177.113 176.094 0.059 0.000 1.047 17 V CA -0.385 61.950 62.300 0.058 0.000 0.952 17 V CB 1.194 33.047 31.823 0.050 0.000 0.988 17 V HN 0.832 nan 8.190 nan 0.000 0.469 18 E N 1.305 121.535 120.200 0.050 0.000 2.539 18 E HA -0.198 4.152 4.350 0.001 0.000 0.253 18 E C 0.668 177.300 176.600 0.054 0.000 1.145 18 E CA 1.084 57.513 56.400 0.048 0.000 0.738 18 E CB -1.179 28.549 29.700 0.048 0.000 1.308 18 E HN 1.048 nan 8.360 nan 0.000 0.409 19 G N -0.149 108.679 108.800 0.047 0.000 2.543 19 G HA2 0.624 4.584 3.960 0.001 0.000 0.267 19 G HA3 0.624 4.584 3.960 0.001 0.000 0.267 19 G C -0.002 174.912 174.900 0.023 0.000 1.406 19 G CA 0.391 45.514 45.100 0.037 0.000 1.048 19 G HN 0.411 nan 8.290 nan 0.000 0.548 20 S N -1.437 114.269 115.700 0.009 0.000 2.607 20 S HA 0.419 4.890 4.470 0.001 0.000 0.273 20 S C -1.363 173.231 174.600 -0.010 0.000 1.148 20 S CA -0.856 57.348 58.200 0.006 0.000 0.833 20 S CB 2.081 65.287 63.200 0.011 0.000 1.130 20 S HN 0.467 nan 8.310 nan 0.000 0.470 21 D N 1.555 121.954 120.400 -0.002 0.000 2.399 21 D HA 0.431 5.072 4.640 0.001 0.000 0.241 21 D C 0.893 177.190 176.300 -0.005 0.000 1.133 21 D CA 0.407 54.397 54.000 -0.016 0.000 0.890 21 D CB 1.272 42.083 40.800 0.019 0.000 1.201 21 D HN 0.832 nan 8.370 nan 0.000 0.432 22 A N 2.580 125.377 122.820 -0.038 0.000 2.346 22 A HA 0.106 4.427 4.320 0.001 0.000 0.255 22 A C 0.517 178.156 177.584 0.092 0.000 1.113 22 A CA -0.025 51.999 52.037 -0.021 0.000 0.798 22 A CB 0.472 19.421 19.000 -0.086 0.000 1.073 22 A HN 0.565 nan 8.150 nan 0.000 0.502 23 E N -0.842 119.373 120.200 0.025 0.000 2.222 23 E HA 0.414 4.765 4.350 0.001 0.000 0.267 23 E C -1.104 175.465 176.600 -0.052 0.000 0.963 23 E CA -0.832 55.560 56.400 -0.013 0.000 0.837 23 E CB 1.452 31.116 29.700 -0.059 0.000 1.183 23 E HN 0.461 nan 8.360 nan 0.000 0.403 24 I N 1.350 121.846 120.570 -0.123 0.000 2.668 24 I HA 0.012 4.183 4.170 0.001 0.000 0.285 24 I C 1.325 177.384 176.117 -0.096 0.000 1.168 24 I CA 1.387 62.624 61.300 -0.105 0.000 1.424 24 I CB 0.108 38.057 38.000 -0.085 0.000 1.377 24 I HN 0.825 nan 8.210 nan 0.000 0.560 25 G N 5.434 114.188 108.800 -0.076 0.000 2.225 25 G HA2 -0.337 3.623 3.960 0.001 0.000 0.267 25 G HA3 -0.337 3.623 3.960 0.001 0.000 0.267 25 G C 1.086 175.795 174.900 -0.319 0.000 1.024 25 G CA 0.554 45.524 45.100 -0.216 0.000 0.784 25 G HN 0.627 nan 8.290 nan 0.000 0.507 26 M N -0.453 118.983 119.600 -0.274 0.000 2.319 26 M HA 0.065 4.546 4.480 0.001 0.000 0.265 26 M C 0.671 176.651 176.300 -0.533 0.000 1.068 26 M CA 1.534 56.635 55.300 -0.332 0.000 1.118 26 M CB 0.156 32.628 32.600 -0.213 0.000 1.395 26 M HN 0.210 nan 8.290 nan 0.000 0.435 27 S N 0.352 115.681 115.700 -0.618 0.000 2.317 27 S HA 0.245 4.715 4.470 0.001 0.000 0.144 27 S C -1.839 172.082 174.600 -1.133 0.000 1.660 27 S CA -0.924 56.717 58.200 -0.932 0.000 1.273 27 S CB 0.920 63.835 63.200 -0.475 0.000 1.330 27 S HN 0.219 nan 8.310 nan 0.000 0.395 28 P HA -0.115 nan 4.420 nan 0.000 0.218 28 P C 0.817 177.812 177.300 -0.509 0.000 1.146 28 P CA 1.262 63.882 63.100 -0.800 0.000 0.813 28 P CB -0.230 31.061 31.700 -0.682 0.000 0.778 29 W N -1.011 120.288 121.300 -0.002 0.000 3.003 29 W HA 0.281 4.942 4.660 0.002 0.000 0.257 29 W C 0.783 177.342 176.519 0.066 0.000 1.308 29 W CA -0.560 56.801 57.345 0.028 0.000 1.529 29 W CB -1.574 27.888 29.460 0.004 0.000 1.115 29 W HN -0.200 nan 8.180 nan 0.000 0.659 30 Q N 1.578 121.435 119.800 0.094 0.000 2.349 30 Q HA 0.156 4.496 4.340 0.001 0.000 0.287 30 Q C -0.460 175.688 176.000 0.247 0.000 1.044 30 Q CA 0.576 56.473 55.803 0.157 0.000 0.918 30 Q CB 1.936 30.662 28.738 -0.019 0.000 1.242 30 Q HN 0.029 nan 8.270 nan 0.000 0.405 31 V N 4.064 124.159 119.914 0.302 0.000 2.709 31 V HA 0.381 4.502 4.120 0.001 0.000 0.308 31 V C -0.271 176.046 176.094 0.373 0.000 1.062 31 V CA -0.709 61.775 62.300 0.307 0.000 0.901 31 V CB 2.046 34.016 31.823 0.246 0.000 1.003 31 V HN 0.782 nan 8.190 nan 0.000 0.425 32 M N 5.324 125.102 119.600 0.298 0.000 2.157 32 M HA 0.503 4.984 4.480 0.001 0.000 0.354 32 M C -1.242 175.160 176.300 0.170 0.000 1.170 32 M CA -0.394 55.023 55.300 0.194 0.000 1.060 32 M CB 0.836 33.353 32.600 -0.139 0.000 1.615 32 M HN 0.572 nan 8.290 nan 0.000 0.460 33 L N 6.459 127.787 121.223 0.175 0.000 2.270 33 L HA 0.384 4.725 4.340 0.001 0.000 0.286 33 L C -1.577 175.374 176.870 0.136 0.000 1.059 33 L CA -0.265 54.657 54.840 0.138 0.000 0.839 33 L CB 0.294 42.416 42.059 0.106 0.000 1.221 33 L HN 0.734 nan 8.230 nan 0.000 0.431 34 F N 5.045 124.990 119.950 -0.009 0.000 2.420 34 F HA 0.431 4.959 4.527 0.001 0.000 0.342 34 F C 0.594 176.380 175.800 -0.022 0.000 1.113 34 F CA -0.370 57.611 58.000 -0.032 0.000 1.059 34 F CB 1.024 39.992 39.000 -0.054 0.000 1.128 34 F HN 0.447 nan 8.300 nan 0.000 0.475 35 R N 1.911 121.948 120.500 -0.772 0.000 2.523 35 R HA 0.339 4.680 4.340 0.001 0.000 0.223 35 R C -0.361 175.623 176.300 -0.526 0.000 1.280 35 R CA -0.613 55.184 56.100 -0.505 0.000 1.047 35 R CB 1.075 31.134 30.300 -0.402 0.000 1.650 35 R HN 0.642 nan 8.270 nan 0.000 0.545 36 S N 1.017 116.636 115.700 -0.135 0.000 2.510 36 S HA 0.203 4.674 4.470 0.001 0.000 0.279 36 S C -2.227 172.310 174.600 -0.105 0.000 1.284 36 S CA -1.265 56.872 58.200 -0.106 0.000 1.059 36 S CB 0.644 63.810 63.200 -0.056 0.000 0.901 36 S HN 0.233 nan 8.310 nan 0.000 0.491 37 P HA 0.028 nan 4.420 nan 0.000 0.267 37 P C -0.617 176.567 177.300 -0.193 0.000 1.200 37 P CA -0.015 63.022 63.100 -0.104 0.000 0.772 37 P CB 0.276 31.927 31.700 -0.082 0.000 0.855 38 Q N 2.647 122.358 119.800 -0.148 0.000 2.242 38 Q HA 0.007 4.347 4.340 0.001 0.000 0.284 38 Q C 0.126 175.861 176.000 -0.443 0.000 1.130 38 Q CA 1.038 56.696 55.803 -0.242 0.000 0.940 38 Q CB -0.112 28.679 28.738 0.088 0.000 1.146 38 Q HN 0.513 nan 8.270 nan 0.000 0.388 39 E N 1.255 120.816 120.200 -1.065 0.000 2.416 39 E HA 0.361 4.712 4.350 0.001 0.000 0.280 39 E C -1.581 174.702 176.600 -0.528 0.000 1.055 39 E CA -1.028 55.028 56.400 -0.573 0.000 0.825 39 E CB 0.559 30.104 29.700 -0.260 0.000 1.312 39 E HN 0.274 nan 8.360 nan 0.000 0.452 40 L N 2.076 123.242 121.223 -0.096 0.000 2.361 40 L HA 0.281 4.622 4.340 0.001 0.000 0.278 40 L C -0.382 176.481 176.870 -0.012 0.000 1.113 40 L CA 0.090 54.950 54.840 0.034 0.000 0.849 40 L CB 0.318 42.426 42.059 0.083 0.000 1.155 40 L HN 0.820 nan 8.230 nan 0.000 0.452 41 L N 3.845 125.067 121.223 -0.002 0.000 2.200 41 L HA 0.193 4.534 4.340 0.001 0.000 0.200 41 L C 0.581 177.475 176.870 0.040 0.000 1.072 41 L CA 0.352 55.190 54.840 -0.004 0.000 0.787 41 L CB 0.048 42.086 42.059 -0.036 0.000 0.957 41 L HN 0.671 nan 8.230 nan 0.000 0.459 42 c N -2.367 116.279 118.600 0.077 0.000 3.254 42 c HA 0.577 5.148 4.570 0.001 0.000 0.374 42 c C 0.222 174.419 174.090 0.178 0.000 1.710 42 c CA -0.859 55.532 56.329 0.102 0.000 1.149 42 c CB 0.822 43.352 42.510 0.034 0.000 2.019 42 c HN 0.406 nan 8.230 nan 0.000 0.427 43 G N -0.085 108.827 108.800 0.187 0.000 2.488 43 G HA2 0.836 4.797 3.960 0.001 0.000 0.318 43 G HA3 0.836 4.797 3.960 0.001 0.000 0.318 43 G C -0.710 174.308 174.900 0.197 0.000 1.188 43 G CA 0.520 45.763 45.100 0.238 0.000 0.944 43 G HN 1.622 nan 8.290 nan 0.000 0.495 44 A N -0.698 122.255 122.820 0.222 0.000 2.536 44 A HA 0.875 5.195 4.320 0.001 0.000 0.293 44 A C -0.477 177.246 177.584 0.232 0.000 1.119 44 A CA 0.104 52.265 52.037 0.206 0.000 0.654 44 A CB 1.151 20.267 19.000 0.194 0.000 1.291 44 A HN 2.138 nan 8.150 nan 0.000 0.439 45 S N -0.267 115.573 115.700 0.233 0.000 2.536 45 S HA 0.644 5.115 4.470 0.001 0.000 0.271 45 S C -1.124 173.628 174.600 0.254 0.000 1.134 45 S CA -0.582 57.775 58.200 0.262 0.000 0.897 45 S CB 1.330 64.674 63.200 0.240 0.000 1.094 45 S HN 1.139 nan 8.310 nan 0.000 0.473 46 L N 4.294 125.691 121.223 0.290 0.000 2.283 46 L HA 0.424 4.765 4.340 0.001 0.000 0.287 46 L C 0.750 177.757 176.870 0.229 0.000 1.073 46 L CA -0.452 54.551 54.840 0.272 0.000 0.822 46 L CB 0.649 42.881 42.059 0.287 0.000 1.186 46 L HN 0.964 nan 8.230 nan 0.000 0.436 47 I N 0.487 121.187 120.570 0.216 0.000 4.139 47 I HA 0.236 4.406 4.170 0.001 0.000 0.335 47 I C 0.539 176.765 176.117 0.182 0.000 1.327 47 I CA 0.021 61.413 61.300 0.154 0.000 1.112 47 I CB 0.948 39.028 38.000 0.135 0.000 1.058 47 I HN 0.510 nan 8.210 nan 0.000 0.396 48 S N 1.216 117.076 115.700 0.268 0.000 2.843 48 S HA 0.261 4.732 4.470 0.001 0.000 0.301 48 S C -0.397 174.432 174.600 0.382 0.000 1.206 48 S CA 0.217 58.607 58.200 0.317 0.000 0.875 48 S CB 1.228 64.661 63.200 0.389 0.000 1.248 48 S HN 0.369 nan 8.310 nan 0.000 0.555 49 D N 0.305 120.885 120.400 0.300 0.000 2.323 49 D HA 0.158 4.798 4.640 0.001 0.000 0.209 49 D C 1.350 177.674 176.300 0.041 0.000 0.973 49 D CA 0.577 54.635 54.000 0.097 0.000 0.874 49 D CB -0.006 40.725 40.800 -0.116 0.000 0.930 49 D HN 0.380 nan 8.370 nan 0.000 0.521 50 R N -1.691 118.836 120.500 0.045 0.000 2.507 50 R HA 0.178 4.518 4.340 0.001 0.000 0.230 50 R C -0.381 175.781 176.300 -0.230 0.000 0.897 50 R CA -0.256 55.767 56.100 -0.129 0.000 1.006 50 R CB 0.576 30.735 30.300 -0.235 0.000 1.341 50 R HN 0.081 nan 8.270 nan 0.000 0.604 51 W N 1.253 122.607 121.300 0.091 0.000 2.433 51 W HA 0.464 5.125 4.660 0.001 0.000 0.315 51 W C -0.430 176.155 176.519 0.109 0.000 1.087 51 W CA -0.558 56.837 57.345 0.083 0.000 1.205 51 W CB 1.530 31.015 29.460 0.041 0.000 1.288 51 W HN -0.351 nan 8.180 nan 0.000 0.504 52 V N 4.993 125.124 119.914 0.363 0.000 2.483 52 V HA 0.286 4.407 4.120 0.001 0.000 0.297 52 V C -0.548 175.716 176.094 0.283 0.000 1.027 52 V CA -1.073 61.394 62.300 0.278 0.000 0.855 52 V CB 1.374 33.325 31.823 0.213 0.000 0.995 52 V HN 0.296 nan 8.190 nan 0.000 0.424 53 L N 4.216 125.589 121.223 0.249 0.000 2.331 53 L HA 0.683 5.023 4.340 0.001 0.000 0.278 53 L C 0.380 177.377 176.870 0.212 0.000 1.106 53 L CA 1.248 56.228 54.840 0.233 0.000 0.824 53 L CB 1.422 43.605 42.059 0.207 0.000 1.142 53 L HN 0.872 nan 8.230 nan 0.000 0.443 54 T N 2.848 117.525 114.554 0.205 0.000 2.843 54 T HA 0.742 5.092 4.350 0.001 0.000 0.302 54 T C -1.048 173.719 174.700 0.113 0.000 1.232 54 T CA -0.303 61.885 62.100 0.147 0.000 1.009 54 T CB 1.258 70.196 68.868 0.117 0.000 1.254 54 T HN 0.738 nan 8.240 nan 0.000 0.504 55 A N 1.679 124.526 122.820 0.046 0.000 2.488 55 A HA 0.598 4.919 4.320 0.001 0.000 0.249 55 A C 1.699 179.212 177.584 -0.119 0.000 1.083 55 A CA 0.422 52.452 52.037 -0.011 0.000 0.768 55 A CB -0.300 18.664 19.000 -0.060 0.000 1.017 55 A HN 1.270 nan 8.150 nan 0.000 0.496 56 A N 1.938 124.636 122.820 -0.205 0.000 1.903 56 A HA -0.264 4.057 4.320 0.001 0.000 0.219 56 A C 1.869 179.229 177.584 -0.373 0.000 1.191 56 A CA 2.071 53.865 52.037 -0.404 0.000 0.638 56 A CB -1.183 17.182 19.000 -1.057 0.000 0.823 56 A HN 1.209 nan 8.150 nan 0.000 0.451 57 H N -1.652 117.216 119.070 -0.337 0.000 2.568 57 H HA -0.065 4.492 4.556 0.001 0.000 0.281 57 H C 1.434 176.764 175.328 0.003 0.000 1.028 57 H CA 1.249 57.266 56.048 -0.052 0.000 1.199 57 H CB -0.539 29.298 29.762 0.124 0.000 1.352 57 H HN 0.445 nan 8.280 nan 0.000 0.605 58 c N 1.133 119.528 118.600 -0.341 0.000 2.539 58 c HA 0.300 4.871 4.570 0.001 0.000 0.268 58 c C 1.197 175.239 174.090 -0.079 0.000 1.395 58 c CA -0.294 55.899 56.329 -0.227 0.000 1.757 58 c CB -0.674 41.722 42.510 -0.190 0.000 1.851 58 c HN 0.377 nan 8.230 nan 0.000 0.545 59 L N 0.485 121.671 121.223 -0.062 0.000 2.330 59 L HA 0.412 4.753 4.340 0.001 0.000 0.271 59 L C 0.535 177.402 176.870 -0.005 0.000 1.013 59 L CA -0.057 54.768 54.840 -0.025 0.000 0.816 59 L CB 1.692 43.738 42.059 -0.021 0.000 1.287 59 L HN 0.075 nan 8.230 nan 0.000 0.435 60 T N -2.416 112.119 114.554 -0.032 0.000 2.909 60 T HA 0.136 4.486 4.350 0.001 0.000 0.289 60 T C 1.105 175.785 174.700 -0.034 0.000 1.005 60 T CA -0.722 61.357 62.100 -0.034 0.000 1.084 60 T CB 1.134 69.983 68.868 -0.032 0.000 0.975 60 T HN 0.680 nan 8.240 nan 0.000 0.509 61 E N 2.820 122.996 120.200 -0.041 0.000 2.169 61 E HA -0.361 3.990 4.350 0.001 0.000 0.202 61 E C 1.829 178.412 176.600 -0.028 0.000 1.016 61 E CA 1.912 58.290 56.400 -0.038 0.000 0.817 61 E CB -0.854 28.813 29.700 -0.054 0.000 0.736 61 E HN 0.912 nan 8.360 nan 0.000 0.462 62 N N 1.795 120.477 118.700 -0.029 0.000 2.137 62 N HA -0.205 4.536 4.740 0.001 0.000 0.190 62 N C 0.863 176.360 175.510 -0.021 0.000 1.017 62 N CA 1.685 54.721 53.050 -0.024 0.000 0.859 62 N CB -0.163 38.309 38.487 -0.025 0.000 1.002 62 N HN 0.035 nan 8.380 nan 0.000 0.428 63 D N 0.322 120.706 120.400 -0.027 0.000 2.310 63 D HA 0.038 4.679 4.640 0.001 0.000 0.212 63 D C 0.355 176.634 176.300 -0.035 0.000 0.965 63 D CA 0.578 54.557 54.000 -0.034 0.000 0.879 63 D CB 0.089 40.864 40.800 -0.041 0.000 0.921 63 D HN 0.350 nan 8.370 nan 0.000 0.510 64 L N -0.182 121.031 121.223 -0.017 0.000 2.323 64 L HA 0.483 4.824 4.340 0.001 0.000 0.265 64 L C -0.503 176.388 176.870 0.035 0.000 1.012 64 L CA -0.904 53.938 54.840 0.002 0.000 0.820 64 L CB 1.700 43.762 42.059 0.005 0.000 1.334 64 L HN -0.309 nan 8.230 nan 0.000 0.427 65 L N 1.118 122.389 121.223 0.079 0.000 2.371 65 L HA 0.666 5.007 4.340 0.001 0.000 0.262 65 L C -0.656 176.289 176.870 0.124 0.000 1.006 65 L CA -0.681 54.219 54.840 0.101 0.000 0.818 65 L CB 2.260 44.395 42.059 0.126 0.000 1.354 65 L HN 0.305 nan 8.230 nan 0.000 0.415 66 V N 2.335 122.311 119.914 0.103 0.000 2.495 66 V HA 0.540 4.661 4.120 0.001 0.000 0.298 66 V C -0.309 175.846 176.094 0.102 0.000 1.031 66 V CA -0.653 61.715 62.300 0.114 0.000 0.871 66 V CB 2.152 34.038 31.823 0.106 0.000 0.988 66 V HN 0.674 nan 8.190 nan 0.000 0.432 67 R N 5.736 126.297 120.500 0.101 0.000 2.371 67 R HA 0.617 4.958 4.340 0.001 0.000 0.312 67 R C -1.371 174.994 176.300 0.108 0.000 0.980 67 R CA -0.512 55.624 56.100 0.059 0.000 0.867 67 R CB 1.442 31.717 30.300 -0.042 0.000 1.163 67 R HN 0.522 nan 8.270 nan 0.000 0.492 68 I N 1.015 121.659 120.570 0.124 0.000 2.392 68 I HA 0.436 4.607 4.170 0.001 0.000 0.295 68 I C 1.181 177.384 176.117 0.144 0.000 0.985 68 I CA -0.076 61.323 61.300 0.164 0.000 1.221 68 I CB 1.891 39.995 38.000 0.173 0.000 1.366 68 I HN 0.848 nan 8.210 nan 0.000 0.467 69 G N 3.395 112.297 108.800 0.170 0.000 2.142 69 G HA2 -0.207 3.754 3.960 0.001 0.000 0.225 69 G HA3 -0.207 3.754 3.960 0.001 0.000 0.225 69 G C 0.025 174.969 174.900 0.074 0.000 1.015 69 G CA -0.545 44.645 45.100 0.150 0.000 0.716 69 G HN 0.535 nan 8.290 nan 0.000 0.508 70 K N -0.832 119.669 120.400 0.168 0.000 2.156 70 K HA 0.539 4.859 4.320 0.001 0.000 0.271 70 K C 0.637 177.488 176.600 0.419 0.000 0.995 70 K CA -0.549 55.850 56.287 0.187 0.000 0.890 70 K CB 1.632 34.193 32.500 0.101 0.000 1.073 70 K HN 0.362 nan 8.250 nan 0.000 0.454 71 H N 0.479 119.666 119.070 0.195 0.000 2.426 71 H HA 0.135 4.692 4.556 0.001 0.000 0.286 71 H C 0.316 175.847 175.328 0.338 0.000 0.990 71 H CA 0.407 56.578 56.048 0.204 0.000 1.237 71 H CB 0.742 30.530 29.762 0.044 0.000 1.466 71 H HN 0.452 nan 8.280 nan 0.000 0.525 72 S N 0.426 116.231 115.700 0.174 0.000 2.584 72 S HA 0.177 4.648 4.470 0.001 0.000 0.273 72 S C 1.296 175.852 174.600 -0.072 0.000 1.311 72 S CA -0.589 57.649 58.200 0.064 0.000 1.034 72 S CB 1.014 64.222 63.200 0.014 0.000 0.939 72 S HN 0.522 nan 8.310 nan 0.000 0.513 73 R N 2.127 122.556 120.500 -0.118 0.000 2.052 73 R HA -0.042 4.299 4.340 0.001 0.000 0.226 73 R C 1.763 177.868 176.300 -0.325 0.000 1.145 73 R CA 1.980 57.796 56.100 -0.473 0.000 0.952 73 R CB -0.984 29.210 30.300 -0.176 0.000 0.847 73 R HN 0.737 nan 8.270 nan 0.000 0.431 74 T N 0.974 115.437 114.554 -0.151 0.000 2.698 74 T HA -0.021 4.329 4.350 0.001 0.000 0.260 74 T C 0.656 175.301 174.700 -0.092 0.000 1.044 74 T CA 0.679 62.724 62.100 -0.091 0.000 1.149 74 T CB -0.195 68.654 68.868 -0.031 0.000 0.864 74 T HN 0.127 nan 8.240 nan 0.000 0.419 75 R N 0.750 121.205 120.500 -0.074 0.000 2.817 75 R HA 0.245 4.586 4.340 0.001 0.000 0.264 75 R C -0.217 176.032 176.300 -0.086 0.000 1.009 75 R CA 0.006 56.069 56.100 -0.061 0.000 1.133 75 R CB -0.131 30.126 30.300 -0.071 0.000 1.013 75 R HN 0.380 nan 8.270 nan 0.000 0.453 76 Y N -0.024 120.184 120.300 -0.153 0.000 2.679 76 Y HA 0.470 5.021 4.550 0.001 0.000 0.331 76 Y C 0.742 176.567 175.900 -0.125 0.000 1.183 76 Y CA -0.700 57.295 58.100 -0.175 0.000 1.290 76 Y CB 1.106 39.471 38.460 -0.159 0.000 1.489 76 Y HN 0.389 nan 8.280 nan 0.000 0.583 77 R N -0.220 119.845 120.500 -0.725 0.000 3.901 77 R HA 0.189 4.530 4.340 0.001 0.000 0.145 77 R C 0.741 176.875 176.300 -0.276 0.000 1.166 77 R CA 0.469 56.287 56.100 -0.470 0.000 1.031 77 R CB -0.120 30.076 30.300 -0.174 0.000 1.380 77 R HN 0.758 nan 8.270 nan 0.000 0.464 78 N N 0.885 119.460 118.700 -0.209 0.000 2.280 78 N HA 0.128 4.868 4.740 0.001 0.000 0.192 78 N C 1.384 176.811 175.510 -0.138 0.000 1.109 78 N CA 0.048 53.022 53.050 -0.126 0.000 0.855 78 N CB 0.766 39.209 38.487 -0.074 0.000 0.974 78 N HN 0.281 nan 8.380 nan 0.000 0.482 79 I N -0.920 119.505 120.570 -0.241 0.000 3.718 79 I HA 0.162 4.332 4.170 0.001 0.000 0.297 79 I C 0.210 176.205 176.117 -0.205 0.000 1.220 79 I CA -0.100 60.997 61.300 -0.339 0.000 1.381 79 I CB 0.311 37.861 38.000 -0.751 0.000 1.238 79 I HN -0.045 nan 8.210 nan 0.000 0.448 80 E N 2.564 122.644 120.200 -0.201 0.000 2.313 80 E HA 0.336 4.687 4.350 0.001 0.000 0.272 80 E C -0.985 175.591 176.600 -0.041 0.000 1.038 80 E CA -0.770 55.566 56.400 -0.108 0.000 0.863 80 E CB 1.287 30.905 29.700 -0.135 0.000 1.060 80 E HN 0.177 nan 8.360 nan 0.000 0.402 81 K N 2.953 123.369 120.400 0.027 0.000 2.507 81 K HA 0.369 4.689 4.320 0.001 0.000 0.253 81 K C -1.129 175.512 176.600 0.069 0.000 0.969 81 K CA -0.292 56.031 56.287 0.060 0.000 0.908 81 K CB 1.233 33.782 32.500 0.082 0.000 1.127 81 K HN 0.485 nan 8.250 nan 0.000 0.437 82 I N 2.281 122.895 120.570 0.074 0.000 2.304 82 I HA 0.209 4.380 4.170 0.001 0.000 0.291 82 I C -0.149 175.998 176.117 0.051 0.000 1.018 82 I CA -0.175 61.163 61.300 0.064 0.000 1.260 82 I CB 1.664 39.699 38.000 0.057 0.000 1.390 82 I HN 0.453 nan 8.210 nan 0.000 0.475 83 S N 6.944 122.676 115.700 0.054 0.000 2.593 83 S HA 0.654 5.125 4.470 0.001 0.000 0.297 83 S C -0.308 174.314 174.600 0.036 0.000 1.112 83 S CA -0.806 57.418 58.200 0.041 0.000 1.043 83 S CB 1.590 64.816 63.200 0.042 0.000 1.054 83 S HN 0.443 nan 8.310 nan 0.000 0.516 84 M N 2.674 122.284 119.600 0.016 0.000 2.205 84 M HA 0.408 4.889 4.480 0.001 0.000 0.344 84 M C -0.977 175.316 176.300 -0.011 0.000 1.085 84 M CA -0.462 54.840 55.300 0.005 0.000 1.001 84 M CB 0.842 33.440 32.600 -0.003 0.000 1.626 84 M HN 0.330 nan 8.290 nan 0.000 0.442 85 L N 2.528 123.746 121.223 -0.009 0.000 2.410 85 L HA 0.120 4.461 4.340 0.001 0.000 0.273 85 L C 1.215 178.058 176.870 -0.045 0.000 1.144 85 L CA 0.062 54.889 54.840 -0.023 0.000 0.863 85 L CB 0.310 42.362 42.059 -0.011 0.000 1.140 85 L HN 0.859 nan 8.230 nan 0.000 0.463 86 E N 3.151 123.311 120.200 -0.068 0.000 2.075 86 E HA -0.031 4.320 4.350 0.001 0.000 0.190 86 E C 0.192 176.734 176.600 -0.096 0.000 0.969 86 E CA 0.615 56.968 56.400 -0.078 0.000 0.815 86 E CB 0.569 30.208 29.700 -0.100 0.000 0.776 86 E HN 0.499 nan 8.360 nan 0.000 0.457 87 K N 0.215 120.542 120.400 -0.122 0.000 2.570 87 K HA 0.347 4.668 4.320 0.001 0.000 0.256 87 K C -1.772 174.676 176.600 -0.254 0.000 0.939 87 K CA -0.267 55.877 56.287 -0.238 0.000 0.833 87 K CB 1.229 33.516 32.500 -0.356 0.000 1.318 87 K HN 0.073 nan 8.250 nan 0.000 0.433 88 I N 4.560 124.944 120.570 -0.310 0.000 2.396 88 I HA 0.309 4.480 4.170 0.001 0.000 0.292 88 I C -0.743 175.131 176.117 -0.405 0.000 0.999 88 I CA -0.745 60.457 61.300 -0.163 0.000 1.310 88 I CB 0.766 38.721 38.000 -0.074 0.000 1.404 88 I HN 0.596 nan 8.210 nan 0.000 0.496 89 Y N 6.262 126.666 120.300 0.173 0.000 2.402 89 Y HA 0.463 5.013 4.550 0.001 0.000 0.325 89 Y C 0.002 176.166 175.900 0.439 0.000 1.009 89 Y CA -0.577 57.682 58.100 0.265 0.000 1.278 89 Y CB 1.023 39.645 38.460 0.269 0.000 1.105 89 Y HN 0.273 nan 8.280 nan 0.000 0.476 90 I N 2.876 123.689 120.570 0.405 0.000 2.396 90 I HA 0.143 4.314 4.170 0.001 0.000 0.292 90 I C 0.707 176.883 176.117 0.097 0.000 0.999 90 I CA -0.778 60.672 61.300 0.250 0.000 1.310 90 I CB 0.887 38.972 38.000 0.142 0.000 1.404 90 I HN 0.619 nan 8.210 nan 0.000 0.496 91 H N 7.422 126.256 119.070 -0.393 0.000 3.094 91 H HA -0.010 4.547 4.556 0.002 0.000 0.320 91 H C -1.683 173.517 175.328 -0.215 0.000 1.000 91 H CA -0.662 54.909 56.048 -0.795 0.000 1.413 91 H CB 1.253 30.657 29.762 -0.597 0.000 1.405 91 H HN 0.341 nan 8.280 nan 0.000 0.586 92 P HA -0.021 nan 4.420 nan 0.000 0.223 92 P C 0.594 177.842 177.300 -0.086 0.000 1.151 92 P CA 1.175 64.142 63.100 -0.221 0.000 0.787 92 P CB 0.256 31.826 31.700 -0.217 0.000 0.788 93 R N -2.326 118.194 120.500 0.033 0.000 2.468 93 R HA 0.141 4.482 4.340 0.001 0.000 0.280 93 R C 0.100 176.523 176.300 0.205 0.000 0.963 93 R CA -0.562 55.643 56.100 0.175 0.000 1.083 93 R CB -0.303 30.109 30.300 0.186 0.000 1.200 93 R HN 0.124 nan 8.270 nan 0.000 0.541 94 Y N 2.041 122.417 120.300 0.126 0.000 2.721 94 Y HA -0.020 4.531 4.550 0.001 0.000 0.329 94 Y C -0.351 175.572 175.900 0.039 0.000 1.211 94 Y CA -0.429 57.710 58.100 0.064 0.000 1.512 94 Y CB 0.128 38.643 38.460 0.093 0.000 1.249 94 Y HN -0.094 nan 8.280 nan 0.000 0.549 95 N N 8.539 127.037 118.700 -0.336 0.000 2.696 95 N HA 0.067 4.808 4.740 0.001 0.000 0.246 95 N C -0.205 174.964 175.510 -0.568 0.000 1.057 95 N CA -0.641 52.114 53.050 -0.491 0.000 0.867 95 N CB 0.116 38.391 38.487 -0.354 0.000 1.141 95 N HN 0.867 nan 8.380 nan 0.000 0.517 96 W N 3.674 124.393 121.300 -0.968 0.000 3.227 96 W HA 0.084 4.745 4.660 0.001 0.000 0.353 96 W C 0.553 176.887 176.519 -0.309 0.000 1.155 96 W CA -0.418 56.583 57.345 -0.573 0.000 1.783 96 W CB -0.769 28.421 29.460 -0.450 0.000 0.899 96 W HN 0.552 nan 8.180 nan 0.000 0.750 97 E N 2.154 122.133 120.200 -0.369 0.000 3.044 97 E HA -0.392 3.959 4.350 0.001 0.000 0.196 97 E C 1.146 177.558 176.600 -0.313 0.000 0.925 97 E CA 3.416 59.632 56.400 -0.307 0.000 1.720 97 E CB -0.764 28.758 29.700 -0.297 0.000 1.674 97 E HN 0.519 nan 8.360 nan 0.000 0.402 98 N N -0.823 117.671 118.700 -0.342 0.000 2.232 98 N HA 0.152 4.892 4.740 0.001 0.000 0.240 98 N C -0.565 174.639 175.510 -0.510 0.000 1.307 98 N CA 0.343 53.076 53.050 -0.528 0.000 0.859 98 N CB -0.091 38.146 38.487 -0.417 0.000 1.260 98 N HN 0.323 nan 8.380 nan 0.000 0.501 99 L N -0.073 120.991 121.223 -0.266 0.000 3.664 99 L HA -0.200 4.141 4.340 0.001 0.000 0.560 99 L C -0.921 175.999 176.870 0.083 0.000 1.285 99 L CA 0.332 55.174 54.840 0.003 0.000 0.864 99 L CB -1.684 40.452 42.059 0.128 0.000 1.512 99 L HN 0.159 nan 8.230 nan 0.000 0.853 100 D N 2.817 123.215 120.400 -0.003 0.000 2.339 100 D HA 0.403 5.043 4.640 0.001 0.000 0.256 100 D C 0.530 176.880 176.300 0.082 0.000 1.214 100 D CA 0.066 54.076 54.000 0.016 0.000 0.877 100 D CB 0.420 41.191 40.800 -0.048 0.000 1.111 100 D HN 0.305 nan 8.370 nan 0.000 0.478 101 R N 2.155 122.681 120.500 0.044 0.000 2.958 101 R HA -0.171 4.170 4.340 0.001 0.000 0.277 101 R C -0.900 175.426 176.300 0.044 0.000 0.940 101 R CA 0.057 56.103 56.100 -0.091 0.000 0.664 101 R CB -1.655 28.381 30.300 -0.439 0.000 1.551 101 R HN 0.350 nan 8.270 nan 0.000 0.455 102 D N 2.059 122.510 120.400 0.086 0.000 2.608 102 D HA 0.345 4.985 4.640 0.001 0.000 0.224 102 D C -0.315 175.962 176.300 -0.039 0.000 1.123 102 D CA 0.095 54.116 54.000 0.036 0.000 1.030 102 D CB 0.210 41.145 40.800 0.225 0.000 1.093 102 D HN 0.448 nan 8.370 nan 0.000 0.497 103 I N 0.994 121.481 120.570 -0.137 0.000 2.644 103 I HA 0.576 4.747 4.170 0.001 0.000 0.291 103 I C -1.681 174.448 176.117 0.021 0.000 1.180 103 I CA -0.598 60.699 61.300 -0.006 0.000 1.040 103 I CB 1.623 39.655 38.000 0.053 0.000 1.255 103 I HN 0.196 nan 8.210 nan 0.000 0.422 104 A N 7.607 130.564 122.820 0.228 0.000 2.475 104 A HA 0.876 5.196 4.320 0.001 0.000 0.301 104 A C -1.918 175.944 177.584 0.464 0.000 1.059 104 A CA -0.492 51.739 52.037 0.323 0.000 0.710 104 A CB 1.802 20.873 19.000 0.118 0.000 1.288 104 A HN 0.647 nan 8.150 nan 0.000 0.408 105 L N 2.233 123.780 121.223 0.541 0.000 2.354 105 L HA 0.776 5.117 4.340 0.001 0.000 0.269 105 L C -0.254 176.909 176.870 0.487 0.000 1.005 105 L CA -0.553 54.566 54.840 0.464 0.000 0.819 105 L CB 2.151 44.393 42.059 0.305 0.000 1.311 105 L HN 0.888 nan 8.230 nan 0.000 0.423 106 M N 1.299 121.163 119.600 0.440 0.000 2.326 106 M HA 0.527 5.007 4.480 0.001 0.000 0.292 106 M C -1.444 174.972 176.300 0.194 0.000 1.081 106 M CA -0.761 54.717 55.300 0.297 0.000 0.919 106 M CB 2.254 34.950 32.600 0.160 0.000 1.634 106 M HN 0.392 nan 8.290 nan 0.000 0.451 107 K N 3.383 123.775 120.400 -0.013 0.000 2.183 107 K HA 0.622 4.943 4.320 0.001 0.000 0.274 107 K C -1.353 175.107 176.600 -0.233 0.000 1.009 107 K CA -0.590 55.419 56.287 -0.464 0.000 0.888 107 K CB 1.402 33.454 32.500 -0.746 0.000 1.078 107 K HN 0.833 nan 8.250 nan 0.000 0.459 108 L N 5.525 126.604 121.223 -0.239 0.000 2.319 108 L HA 0.149 4.489 4.340 0.001 0.000 0.280 108 L C 1.520 178.313 176.870 -0.129 0.000 1.099 108 L CA -0.242 54.522 54.840 -0.126 0.000 0.828 108 L CB 0.940 42.948 42.059 -0.084 0.000 1.150 108 L HN 0.648 nan 8.230 nan 0.000 0.442 109 K N 2.024 122.374 120.400 -0.084 0.000 2.144 109 K HA -0.184 4.136 4.320 0.001 0.000 0.209 109 K C 0.293 176.851 176.600 -0.070 0.000 1.047 109 K CA 1.664 57.909 56.287 -0.070 0.000 0.927 109 K CB -0.096 32.377 32.500 -0.044 0.000 0.716 109 K HN 0.500 nan 8.250 nan 0.000 0.454 110 K N -0.479 119.882 120.400 -0.065 0.000 2.480 110 K HA 0.287 4.608 4.320 0.001 0.000 0.258 110 K C -2.848 173.713 176.600 -0.066 0.000 0.990 110 K CA -2.260 53.992 56.287 -0.059 0.000 0.857 110 K CB 2.456 34.932 32.500 -0.040 0.000 1.384 110 K HN -0.233 nan 8.250 nan 0.000 0.446 111 P HA 0.079 nan 4.420 nan 0.000 0.276 111 P C -0.664 176.582 177.300 -0.091 0.000 1.243 111 P CA -0.352 62.696 63.100 -0.088 0.000 0.768 111 P CB 0.667 32.305 31.700 -0.103 0.000 0.856 112 V N 3.026 122.888 119.914 -0.088 0.000 2.607 112 V HA 0.417 4.537 4.120 0.001 0.000 0.289 112 V C 0.920 176.873 176.094 -0.235 0.000 1.053 112 V CA -0.697 61.568 62.300 -0.059 0.000 0.996 112 V CB 0.813 32.671 31.823 0.058 0.000 0.995 112 V HN 0.666 nan 8.190 nan 0.000 0.476 113 A N 4.828 127.564 122.820 -0.140 0.000 2.354 113 A HA 0.664 4.985 4.320 0.001 0.000 0.281 113 A C -0.461 177.161 177.584 0.063 0.000 1.174 113 A CA -0.265 51.692 52.037 -0.134 0.000 0.828 113 A CB -0.219 18.769 19.000 -0.019 0.000 1.099 113 A HN 0.525 nan 8.150 nan 0.000 0.516 114 F N 1.814 121.811 119.950 0.077 0.000 2.389 114 F HA 0.559 5.087 4.527 0.001 0.000 0.337 114 F C 1.210 177.043 175.800 0.056 0.000 1.112 114 F CA -0.113 57.944 58.000 0.096 0.000 1.192 114 F CB 1.333 40.419 39.000 0.143 0.000 1.185 114 F HN 0.739 nan 8.300 nan 0.000 0.552 115 S N 0.273 116.128 115.700 0.258 0.000 2.727 115 S HA 0.337 4.808 4.470 0.001 0.000 0.278 115 S C 0.003 174.530 174.600 -0.121 0.000 1.186 115 S CA -0.771 57.480 58.200 0.084 0.000 0.836 115 S CB 1.200 64.504 63.200 0.173 0.000 1.186 115 S HN 0.373 nan 8.310 nan 0.000 0.499 116 D N 0.005 120.162 120.400 -0.404 0.000 2.264 116 D HA 0.051 4.692 4.640 0.001 0.000 0.208 116 D C 0.813 176.632 176.300 -0.802 0.000 0.966 116 D CA 1.491 55.066 54.000 -0.709 0.000 0.864 116 D CB -0.242 39.957 40.800 -1.001 0.000 0.933 116 D HN 0.630 nan 8.370 nan 0.000 0.499 117 Y N -0.563 119.689 120.300 -0.080 0.000 2.442 117 Y HA 0.313 4.863 4.550 0.001 0.000 0.250 117 Y C 0.852 176.709 175.900 -0.071 0.000 1.113 117 Y CA -0.171 57.874 58.100 -0.090 0.000 1.273 117 Y CB 0.966 39.403 38.460 -0.039 0.000 1.138 117 Y HN -0.211 nan 8.280 nan 0.000 0.522 118 I N 0.358 120.984 120.570 0.094 0.000 2.468 118 I HA 0.423 4.593 4.170 0.001 0.000 0.285 118 I C -1.346 174.838 176.117 0.112 0.000 1.039 118 I CA -0.609 60.792 61.300 0.168 0.000 1.074 118 I CB 1.718 39.903 38.000 0.309 0.000 1.228 118 I HN 0.027 nan 8.210 nan 0.000 0.436 119 H N 6.677 125.623 119.070 -0.206 0.000 3.120 119 H HA 0.298 4.855 4.556 0.002 0.000 0.314 119 H C -3.068 172.199 175.328 -0.103 0.000 1.151 119 H CA -0.491 55.243 56.048 -0.524 0.000 1.404 119 H CB 2.761 32.319 29.762 -0.340 0.000 2.031 119 H HN 0.250 nan 8.280 nan 0.000 0.513 120 P HA 0.198 nan 4.420 nan 0.000 0.277 120 P C -0.461 176.855 177.300 0.028 0.000 1.240 120 P CA -0.344 62.730 63.100 -0.043 0.000 0.798 120 P CB 1.769 33.410 31.700 -0.098 0.000 0.979 121 V N 2.102 121.949 119.914 -0.111 0.000 3.369 121 V HA 0.311 4.431 4.120 0.001 0.000 0.309 121 V C -0.104 175.768 176.094 -0.371 0.000 1.069 121 V CA -0.363 61.508 62.300 -0.715 0.000 1.042 121 V CB 1.302 32.432 31.823 -1.155 0.000 1.192 121 V HN 0.702 nan 8.190 nan 0.000 0.447 122 C N 2.959 122.007 119.300 -0.420 0.000 2.358 122 C HA 0.596 5.057 4.460 0.001 0.000 0.354 122 C C -0.467 174.577 174.990 0.090 0.000 1.183 122 C CA -1.082 57.808 59.018 -0.213 0.000 2.150 122 C CB 0.691 28.092 27.740 -0.565 0.000 2.361 122 C HN 0.572 nan 8.230 nan 0.000 0.535 123 L N 3.984 125.334 121.223 0.212 0.000 2.295 123 L HA 0.464 4.805 4.340 0.001 0.000 0.285 123 L C -1.868 175.188 176.870 0.311 0.000 1.035 123 L CA -1.985 52.996 54.840 0.234 0.000 0.806 123 L CB 0.731 42.877 42.059 0.145 0.000 1.214 123 L HN 0.477 nan 8.230 nan 0.000 0.426 124 P HA 0.089 nan 4.420 nan 0.000 0.271 124 P C -1.000 176.294 177.300 -0.011 0.000 1.216 124 P CA -0.279 62.727 63.100 -0.157 0.000 0.771 124 P CB 1.039 32.676 31.700 -0.104 0.000 0.864 125 D N 2.656 122.929 120.400 -0.211 0.000 2.332 125 D HA 0.113 4.754 4.640 0.001 0.000 0.252 125 D C 1.172 177.283 176.300 -0.315 0.000 1.050 125 D CA -0.860 53.105 54.000 -0.059 0.000 0.970 125 D CB 1.250 42.014 40.800 -0.060 0.000 1.141 125 D HN 0.267 nan 8.370 nan 0.000 0.485 126 R N 0.485 120.858 120.500 -0.212 0.000 2.139 126 R HA -0.174 4.167 4.340 0.001 0.000 0.243 126 R C 1.312 177.325 176.300 -0.477 0.000 1.145 126 R CA 1.491 57.254 56.100 -0.561 0.000 0.976 126 R CB 0.000 30.339 30.300 0.065 0.000 0.866 126 R HN 0.642 nan 8.270 nan 0.000 0.449 127 E N -0.617 119.406 120.200 -0.296 0.000 2.140 127 E HA -0.007 4.343 4.350 0.001 0.000 0.191 127 E C 0.271 176.696 176.600 -0.291 0.000 0.973 127 E CA 0.197 56.456 56.400 -0.236 0.000 0.829 127 E CB -0.648 28.965 29.700 -0.145 0.000 0.781 127 E HN -0.050 nan 8.360 nan 0.000 0.466 128 T N 2.843 117.179 114.554 -0.363 0.000 2.792 128 T HA 0.175 4.525 4.350 0.001 0.000 0.286 128 T C 0.972 175.428 174.700 -0.406 0.000 0.970 128 T CA 0.623 62.463 62.100 -0.433 0.000 1.187 128 T CB 0.074 68.488 68.868 -0.758 0.000 0.915 128 T HN 0.287 nan 8.240 nan 0.000 0.529 129 L N 1.916 123.053 121.223 -0.143 0.000 1.913 129 L HA -0.149 4.191 4.340 0.001 0.000 0.498 129 L C 0.680 177.443 176.870 -0.177 0.000 0.722 129 L CA 0.340 55.140 54.840 -0.067 0.000 3.148 129 L CB -0.964 41.041 42.059 -0.091 0.000 0.740 129 L HN 0.486 nan 8.230 nan 0.000 0.749 130 L N 3.701 124.751 121.223 -0.289 0.000 2.400 130 L HA 0.063 4.404 4.340 0.001 0.000 0.262 130 L C -0.075 176.548 176.870 -0.412 0.000 1.309 130 L CA 0.837 55.445 54.840 -0.386 0.000 1.186 130 L CB -0.154 41.636 42.059 -0.449 0.000 1.375 130 L HN 0.264 nan 8.230 nan 0.000 0.433 131 Q N 1.385 120.859 119.800 -0.544 0.000 2.372 131 Q HA 0.439 4.780 4.340 0.001 0.000 0.273 131 Q C -0.289 175.372 176.000 -0.565 0.000 1.078 131 Q CA -0.639 54.764 55.803 -0.668 0.000 0.806 131 Q CB 2.363 30.452 28.738 -1.082 0.000 1.332 131 Q HN 0.457 nan 8.270 nan 0.000 0.435 132 A N 0.488 123.093 122.820 -0.358 0.000 2.548 132 A HA 0.425 4.746 4.320 0.001 0.000 0.247 132 A C 1.195 178.707 177.584 -0.121 0.000 1.067 132 A CA 1.432 53.346 52.037 -0.205 0.000 0.757 132 A CB -0.552 18.358 19.000 -0.151 0.000 0.996 132 A HN 1.071 nan 8.150 nan 0.000 0.504 133 G N 1.167 109.970 108.800 0.003 0.000 2.307 133 G HA2 -0.186 3.774 3.960 0.001 0.000 0.210 133 G HA3 -0.186 3.774 3.960 0.001 0.000 0.210 133 G C 0.004 175.088 174.900 0.308 0.000 1.005 133 G CA 0.075 45.269 45.100 0.157 0.000 0.634 133 G HN 0.742 nan 8.290 nan 0.000 0.496 134 Y N 2.136 122.398 120.300 -0.063 0.000 2.319 134 Y HA 0.586 5.137 4.550 0.001 0.000 0.328 134 Y C 1.027 176.905 175.900 -0.036 0.000 1.133 134 Y CA -1.024 57.041 58.100 -0.060 0.000 1.265 134 Y CB 0.662 39.073 38.460 -0.081 0.000 1.218 134 Y HN 0.071 nan 8.280 nan 0.000 0.508 135 K N 2.061 122.527 120.400 0.110 0.000 2.201 135 K HA 0.560 4.880 4.320 0.001 0.000 0.278 135 K C 0.405 176.973 176.600 -0.055 0.000 1.027 135 K CA -0.461 55.841 56.287 0.025 0.000 0.909 135 K CB 1.217 33.712 32.500 -0.009 0.000 1.062 135 K HN 0.890 nan 8.250 nan 0.000 0.465 136 G N 1.602 110.268 108.800 -0.224 0.000 2.509 136 G HA2 0.501 4.462 3.960 0.001 0.000 0.328 136 G HA3 0.501 4.462 3.960 0.001 0.000 0.328 136 G C -1.114 173.405 174.900 -0.634 0.000 1.194 136 G CA -0.578 43.935 45.100 -0.978 0.000 0.967 136 G HN 0.446 nan 8.290 nan 0.000 0.488 137 R N -0.024 120.082 120.500 -0.657 0.000 2.451 137 R HA 0.505 4.846 4.340 0.001 0.000 0.307 137 R C -1.035 175.109 176.300 -0.259 0.000 0.965 137 R CA -0.370 55.572 56.100 -0.264 0.000 0.865 137 R CB 1.564 31.843 30.300 -0.034 0.000 1.174 137 R HN 0.374 nan 8.270 nan 0.000 0.455 138 V N 3.063 122.908 119.914 -0.115 0.000 2.370 138 V HA 0.572 4.693 4.120 0.001 0.000 0.283 138 V C 0.057 176.161 176.094 0.016 0.000 1.023 138 V CA -0.765 61.552 62.300 0.029 0.000 0.857 138 V CB 1.293 33.237 31.823 0.202 0.000 0.985 138 V HN 0.905 nan 8.190 nan 0.000 0.443 139 T N 1.034 115.596 114.554 0.014 0.000 2.863 139 T HA 0.954 5.304 4.350 0.001 0.000 0.285 139 T C -0.065 174.590 174.700 -0.074 0.000 1.009 139 T CA -0.151 61.904 62.100 -0.075 0.000 0.989 139 T CB 1.963 70.752 68.868 -0.131 0.000 1.004 139 T HN 1.523 nan 8.240 nan 0.000 0.455 140 G N 0.428 109.112 108.800 -0.192 0.000 2.328 140 G HA2 0.396 4.357 3.960 0.001 0.000 0.295 140 G HA3 0.396 4.357 3.960 0.001 0.000 0.295 140 G C -1.387 173.429 174.900 -0.140 0.000 1.413 140 G CA -0.890 44.136 45.100 -0.124 0.000 0.817 140 G HN 0.677 nan 8.290 nan 0.000 0.546 141 W N 1.302 122.632 121.300 0.050 0.000 2.570 141 W HA 0.464 5.124 4.660 0.001 0.000 0.410 141 W C 0.736 177.285 176.519 0.051 0.000 0.889 141 W CA -0.264 57.104 57.345 0.037 0.000 2.386 141 W CB 1.093 30.572 29.460 0.032 0.000 1.228 141 W HN 0.813 nan 8.180 nan 0.000 0.692 142 G N 1.152 110.097 108.800 0.241 0.000 2.532 142 G HA2 0.166 4.126 3.960 0.001 0.000 0.291 142 G HA3 0.166 4.126 3.960 0.001 0.000 0.291 142 G C 0.107 175.089 174.900 0.136 0.000 1.349 142 G CA -0.629 44.575 45.100 0.174 0.000 1.038 142 G HN -0.117 nan 8.290 nan 0.000 0.518 143 N N -0.429 118.340 118.700 0.116 0.000 2.353 143 N HA -0.005 4.735 4.740 0.001 0.000 0.248 143 N C 1.192 176.755 175.510 0.088 0.000 1.240 143 N CA 0.038 53.147 53.050 0.099 0.000 0.862 143 N CB 0.882 39.424 38.487 0.092 0.000 1.086 143 N HN 0.337 nan 8.380 nan 0.000 0.453 144 L N 0.167 121.439 121.223 0.082 0.000 2.529 144 L HA 0.195 4.536 4.340 0.001 0.000 0.223 144 L C 0.404 177.314 176.870 0.066 0.000 1.113 144 L CA 0.744 55.626 54.840 0.070 0.000 0.861 144 L CB -0.112 41.987 42.059 0.067 0.000 1.012 144 L HN 0.365 nan 8.230 nan 0.000 0.461 145 K N -0.087 120.357 120.400 0.073 0.000 2.551 145 K HA 0.245 4.565 4.320 0.001 0.000 0.269 145 K C -0.881 175.761 176.600 0.070 0.000 0.949 145 K CA -0.742 55.586 56.287 0.068 0.000 0.849 145 K CB 2.493 35.048 32.500 0.092 0.000 1.411 145 K HN -0.135 nan 8.250 nan 0.000 0.432 146 E N 1.096 121.319 120.200 0.038 0.000 2.413 146 E HA 0.005 4.356 4.350 0.001 0.000 0.263 146 E C -0.777 175.873 176.600 0.084 0.000 1.015 146 E CA 0.178 56.593 56.400 0.026 0.000 0.916 146 E CB 0.643 30.309 29.700 -0.057 0.000 0.947 146 E HN 0.342 nan 8.360 nan 0.000 0.440 147 T N 5.067 119.683 114.554 0.105 0.000 2.867 147 T HA -0.019 4.332 4.350 0.001 0.000 0.297 147 T C -0.163 174.709 174.700 0.287 0.000 0.989 147 T CA 0.192 62.391 62.100 0.165 0.000 1.159 147 T CB 0.198 69.141 68.868 0.125 0.000 0.928 147 T HN 0.684 nan 8.240 nan 0.000 0.538 148 W N 2.150 123.467 121.300 0.028 0.000 5.217 148 W HA 0.234 4.894 4.660 0.001 0.000 0.176 148 W C 0.132 176.663 176.519 0.021 0.000 1.081 148 W CA -0.585 56.775 57.345 0.024 0.000 1.972 148 W CB 0.431 29.906 29.460 0.024 0.000 0.649 148 W HN 0.260 nan 8.180 nan 0.000 1.057 149 K N 1.625 122.050 120.400 0.042 0.000 2.416 149 K HA 0.195 4.515 4.320 0.001 0.000 0.283 149 K C 0.856 177.489 176.600 0.056 0.000 1.037 149 K CA 0.509 56.823 56.287 0.046 0.000 0.995 149 K CB 1.115 33.639 32.500 0.040 0.000 0.938 149 K HN 0.209 nan 8.250 nan 0.000 0.475 150 G N 3.370 112.208 108.800 0.063 0.000 2.683 150 G HA2 -0.054 3.907 3.960 0.001 0.000 0.213 150 G HA3 -0.054 3.907 3.960 0.001 0.000 0.213 150 G C -0.304 174.642 174.900 0.077 0.000 1.142 150 G CA 0.029 45.173 45.100 0.073 0.000 0.793 150 G HN 0.533 nan 8.290 nan 0.000 0.534 151 Q N 1.233 121.077 119.800 0.073 0.000 2.256 151 Q HA 0.370 4.711 4.340 0.001 0.000 0.257 151 Q C -2.779 173.273 176.000 0.086 0.000 0.936 151 Q CA -3.032 52.823 55.803 0.086 0.000 0.903 151 Q CB 1.754 30.540 28.738 0.081 0.000 1.263 151 Q HN 0.074 nan 8.270 nan 0.000 0.440 152 P HA 0.045 nan 4.420 nan 0.000 0.276 152 P C 0.245 177.617 177.300 0.120 0.000 1.235 152 P CA 0.046 63.210 63.100 0.107 0.000 0.772 152 P CB 0.885 32.660 31.700 0.124 0.000 0.871 153 S N 2.175 117.922 115.700 0.080 0.000 2.355 153 S HA -0.010 4.461 4.470 0.001 0.000 0.222 153 S C 1.183 175.834 174.600 0.085 0.000 1.031 153 S CA 0.595 58.835 58.200 0.068 0.000 0.993 153 S CB -0.467 62.760 63.200 0.044 0.000 0.859 153 S HN 0.336 nan 8.310 nan 0.000 0.453 154 V N 1.404 121.344 119.914 0.043 0.000 3.193 154 V HA 0.477 4.598 4.120 0.001 0.000 0.320 154 V C -0.162 175.898 176.094 -0.058 0.000 1.112 154 V CA -1.164 61.080 62.300 -0.092 0.000 1.026 154 V CB 1.711 33.392 31.823 -0.236 0.000 1.128 154 V HN 0.438 nan 8.190 nan 0.000 0.452 155 L N 2.909 123.937 121.223 -0.326 0.000 2.410 155 L HA 0.269 4.610 4.340 0.001 0.000 0.273 155 L C 0.138 176.782 176.870 -0.378 0.000 1.152 155 L CA 0.610 55.006 54.840 -0.739 0.000 0.855 155 L CB 0.465 41.922 42.059 -1.002 0.000 1.129 155 L HN 0.601 nan 8.230 nan 0.000 0.463 156 Q N 4.266 123.896 119.800 -0.283 0.000 2.205 156 Q HA 0.595 4.936 4.340 0.001 0.000 0.249 156 Q C -0.865 175.049 176.000 -0.143 0.000 0.948 156 Q CA -0.654 55.065 55.803 -0.141 0.000 0.895 156 Q CB 2.104 30.808 28.738 -0.057 0.000 1.249 156 Q HN 0.590 nan 8.270 nan 0.000 0.458 157 V N -1.743 118.122 119.914 -0.082 0.000 2.531 157 V HA 0.798 4.919 4.120 0.001 0.000 0.301 157 V C -0.521 175.567 176.094 -0.011 0.000 1.034 157 V CA -0.852 61.413 62.300 -0.059 0.000 0.865 157 V CB 1.688 33.470 31.823 -0.068 0.000 0.995 157 V HN 0.466 nan 8.190 nan 0.000 0.424 158 V N 3.716 123.635 119.914 0.008 0.000 2.789 158 V HA 0.700 4.820 4.120 0.001 0.000 0.311 158 V C -1.249 174.862 176.094 0.030 0.000 1.073 158 V CA -0.430 61.897 62.300 0.046 0.000 0.921 158 V CB 2.475 34.345 31.823 0.077 0.000 1.009 158 V HN 1.036 nan 8.190 nan 0.000 0.426 159 N N 6.007 124.741 118.700 0.058 0.000 2.479 159 N HA 0.656 5.397 4.740 0.001 0.000 0.261 159 N C -1.311 174.224 175.510 0.042 0.000 0.979 159 N CA -0.147 52.919 53.050 0.026 0.000 0.930 159 N CB 1.528 40.044 38.487 0.048 0.000 1.172 159 N HN 0.574 nan 8.380 nan 0.000 0.499 160 L N 2.956 124.167 121.223 -0.020 0.000 2.385 160 L HA 0.629 4.970 4.340 0.001 0.000 0.273 160 L C -2.326 174.534 176.870 -0.018 0.000 0.990 160 L CA -1.950 52.841 54.840 -0.082 0.000 0.821 160 L CB 2.777 44.881 42.059 0.076 0.000 1.279 160 L HN 0.235 nan 8.230 nan 0.000 0.412 161 P HA 0.244 nan 4.420 nan 0.000 0.278 161 P C -0.396 176.889 177.300 -0.025 0.000 1.238 161 P CA -0.312 62.751 63.100 -0.062 0.000 0.794 161 P CB 1.308 32.928 31.700 -0.133 0.000 0.955 162 I N 1.978 122.542 120.570 -0.011 0.000 2.618 162 I HA 0.045 4.216 4.170 0.001 0.000 0.284 162 I C 0.703 176.732 176.117 -0.146 0.000 1.146 162 I CA 0.084 61.312 61.300 -0.120 0.000 1.425 162 I CB 0.532 38.419 38.000 -0.187 0.000 1.383 162 I HN 0.060 nan 8.210 nan 0.000 0.562 163 V N 5.820 125.617 119.914 -0.195 0.000 2.966 163 V HA 0.240 4.361 4.120 0.001 0.000 0.317 163 V C -0.233 175.735 176.094 -0.210 0.000 1.070 163 V CA -0.872 61.269 62.300 -0.264 0.000 1.008 163 V CB 1.862 33.367 31.823 -0.529 0.000 1.070 163 V HN 0.600 nan 8.190 nan 0.000 0.457 164 E N 2.199 122.288 120.200 -0.186 0.000 2.316 164 E HA 0.277 4.628 4.350 0.001 0.000 0.275 164 E C 0.990 177.531 176.600 -0.098 0.000 1.029 164 E CA -0.240 56.088 56.400 -0.120 0.000 0.871 164 E CB 0.323 29.969 29.700 -0.090 0.000 1.022 164 E HN 0.332 nan 8.360 nan 0.000 0.418 165 R N 3.488 123.967 120.500 -0.036 0.000 2.162 165 R HA -0.212 4.129 4.340 0.001 0.000 0.245 165 R C -0.861 175.455 176.300 0.026 0.000 1.129 165 R CA 2.216 58.332 56.100 0.027 0.000 0.940 165 R CB -1.850 28.471 30.300 0.036 0.000 0.875 165 R HN 0.481 nan 8.270 nan 0.000 0.437 166 P HA -0.144 nan 4.420 nan 0.000 0.215 166 P C 1.714 179.022 177.300 0.014 0.000 1.163 166 P CA 1.312 64.418 63.100 0.011 0.000 0.894 166 P CB -0.145 31.554 31.700 -0.001 0.000 0.791 167 V N -0.708 119.188 119.914 -0.030 0.000 2.295 167 V HA -0.279 3.842 4.120 0.001 0.000 0.246 167 V C 2.637 178.697 176.094 -0.057 0.000 1.049 167 V CA 2.081 64.345 62.300 -0.060 0.000 1.024 167 V CB -1.595 30.142 31.823 -0.143 0.000 0.648 167 V HN 0.199 nan 8.190 nan 0.000 0.447 168 c N 0.297 118.843 118.600 -0.090 0.000 2.413 168 c HA -0.147 4.424 4.570 0.001 0.000 0.276 168 c C 2.813 177.062 174.090 0.265 0.000 1.236 168 c CA 0.791 57.173 56.329 0.087 0.000 1.735 168 c CB -1.042 41.559 42.510 0.152 0.000 2.031 168 c HN 0.527 nan 8.230 nan 0.000 0.474 169 K N 1.242 121.736 120.400 0.156 0.000 2.026 169 K HA -0.109 4.212 4.320 0.001 0.000 0.208 169 K C 1.194 177.861 176.600 0.113 0.000 1.048 169 K CA 1.399 57.760 56.287 0.125 0.000 0.929 169 K CB -0.924 31.623 32.500 0.079 0.000 0.713 169 K HN 0.580 nan 8.250 nan 0.000 0.439 170 D N 0.977 121.435 120.400 0.097 0.000 2.378 170 D HA -0.059 4.581 4.640 0.001 0.000 0.227 170 D C 1.649 178.026 176.300 0.127 0.000 1.012 170 D CA 0.780 54.836 54.000 0.092 0.000 0.905 170 D CB 0.041 40.883 40.800 0.070 0.000 0.895 170 D HN 0.264 nan 8.370 nan 0.000 0.532 171 S N -1.061 114.751 115.700 0.185 0.000 2.470 171 S HA 0.008 4.478 4.470 0.001 0.000 0.222 171 S C 1.084 175.805 174.600 0.203 0.000 1.024 171 S CA 0.082 58.422 58.200 0.234 0.000 0.931 171 S CB 0.485 63.918 63.200 0.387 0.000 0.791 171 S HN 0.119 nan 8.310 nan 0.000 0.513 172 T N 0.303 114.974 114.554 0.194 0.000 2.906 172 T HA 0.496 4.847 4.350 0.001 0.000 0.295 172 T C -0.088 174.668 174.700 0.094 0.000 1.061 172 T CA -0.866 61.331 62.100 0.162 0.000 1.000 172 T CB 1.649 70.661 68.868 0.240 0.000 1.103 172 T HN 0.180 nan 8.240 nan 0.000 0.486 173 R N 1.719 122.254 120.500 0.058 0.000 2.317 173 R HA 0.203 4.544 4.340 0.001 0.000 0.208 173 R C 0.005 176.292 176.300 -0.021 0.000 0.914 173 R CA -0.225 55.885 56.100 0.017 0.000 1.060 173 R CB -0.046 30.259 30.300 0.009 0.000 1.015 173 R HN 0.382 nan 8.270 nan 0.000 0.498 174 I N 1.506 122.061 120.570 -0.026 0.000 2.575 174 I HA 0.038 4.209 4.170 0.001 0.000 0.285 174 I C 0.949 177.005 176.117 -0.101 0.000 1.085 174 I CA -1.154 60.073 61.300 -0.121 0.000 1.403 174 I CB 0.474 38.313 38.000 -0.268 0.000 1.409 174 I HN -0.076 nan 8.210 nan 0.000 0.557 175 R N 6.114 126.531 120.500 -0.138 0.000 2.399 175 R HA 0.220 4.561 4.340 0.001 0.000 0.324 175 R C -0.667 175.571 176.300 -0.103 0.000 1.030 175 R CA -0.139 55.898 56.100 -0.104 0.000 0.984 175 R CB -0.178 30.055 30.300 -0.112 0.000 0.961 175 R HN 0.491 nan 8.270 nan 0.000 0.433 176 I N 3.323 123.864 120.570 -0.048 0.000 2.612 176 I HA 0.231 4.402 4.170 0.001 0.000 0.295 176 I C 0.810 176.936 176.117 0.016 0.000 1.011 176 I CA -0.038 61.255 61.300 -0.010 0.000 1.326 176 I CB 1.819 39.828 38.000 0.014 0.000 1.427 176 I HN 0.709 nan 8.210 nan 0.000 0.537 177 T N -1.121 113.464 114.554 0.051 0.000 2.838 177 T HA 0.346 4.697 4.350 0.001 0.000 0.292 177 T C -0.030 174.718 174.700 0.080 0.000 1.113 177 T CA -0.706 61.420 62.100 0.043 0.000 1.008 177 T CB 1.413 70.285 68.868 0.007 0.000 1.259 177 T HN 0.496 nan 8.240 nan 0.000 0.520 178 D N 0.183 120.606 120.400 0.040 0.000 2.363 178 D HA 0.102 4.743 4.640 0.001 0.000 0.220 178 D C 1.414 177.690 176.300 -0.040 0.000 0.994 178 D CA 0.341 54.352 54.000 0.018 0.000 0.890 178 D CB 0.041 40.826 40.800 -0.024 0.000 0.906 178 D HN 0.405 nan 8.370 nan 0.000 0.530 179 N N 0.079 118.786 118.700 0.011 0.000 2.422 179 N HA 0.054 4.795 4.740 0.001 0.000 0.181 179 N C 0.560 176.159 175.510 0.148 0.000 1.080 179 N CA 0.383 53.446 53.050 0.021 0.000 0.893 179 N CB 0.285 38.762 38.487 -0.017 0.000 0.973 179 N HN 0.404 nan 8.380 nan 0.000 0.456 180 M N -1.010 118.709 119.600 0.198 0.000 2.727 180 M HA 0.656 5.137 4.480 0.001 0.000 0.300 180 M C -1.308 175.207 176.300 0.359 0.000 1.246 180 M CA -1.003 54.430 55.300 0.222 0.000 0.835 180 M CB 2.453 35.202 32.600 0.248 0.000 1.755 180 M HN -0.142 nan 8.290 nan 0.000 0.473 181 F N -0.624 119.494 119.950 0.280 0.000 2.711 181 F HA 0.834 5.362 4.527 0.001 0.000 0.313 181 F C -1.417 174.340 175.800 -0.072 0.000 1.141 181 F CA -1.357 56.716 58.000 0.121 0.000 0.941 181 F CB 0.859 39.839 39.000 -0.033 0.000 1.349 181 F HN 1.088 nan 8.300 nan 0.000 0.464 182 c N 1.661 120.244 118.600 -0.028 0.000 2.626 182 c HA 1.005 5.575 4.570 0.001 0.000 0.310 182 c C -0.756 173.276 174.090 -0.096 0.000 1.191 182 c CA -0.013 56.030 56.329 -0.477 0.000 1.517 182 c CB 0.639 42.466 42.510 -1.137 0.000 2.102 182 c HN 1.586 nan 8.230 nan 0.000 0.479 183 A N 2.838 125.681 122.820 0.038 0.000 2.398 183 A HA 0.721 5.042 4.320 0.001 0.000 0.301 183 A C -1.377 176.319 177.584 0.187 0.000 1.041 183 A CA -0.465 51.624 52.037 0.087 0.000 0.711 183 A CB 0.632 19.651 19.000 0.030 0.000 1.240 183 A HN 0.929 nan 8.150 nan 0.000 0.420 184 Y N 1.811 122.208 120.300 0.161 0.000 2.496 184 Y HA 0.125 4.676 4.550 0.002 0.000 0.334 184 Y C 1.382 177.369 175.900 0.145 0.000 1.080 184 Y CA 0.316 58.495 58.100 0.132 0.000 1.355 184 Y CB 0.801 39.299 38.460 0.064 0.000 1.193 184 Y HN 0.711 nan 8.280 nan 0.000 0.523 185 K N 2.925 123.545 120.400 0.367 0.000 2.589 185 K HA -0.058 4.263 4.320 0.001 0.000 0.192 185 K C 0.204 176.917 176.600 0.187 0.000 1.029 185 K CA 0.270 56.745 56.287 0.313 0.000 1.031 185 K CB -0.059 32.599 32.500 0.265 0.000 0.821 185 K HN 0.622 nan 8.250 nan 0.000 0.502 186 K N 0.242 120.546 120.400 -0.160 0.000 1.814 186 K HA -0.219 4.102 4.320 0.001 0.000 0.820 186 K C -1.128 175.387 176.600 -0.141 0.000 2.437 186 K CA 0.595 56.672 56.287 -0.350 0.000 1.524 186 K CB 0.078 32.043 32.500 -0.893 0.000 2.773 186 K HN 0.142 nan 8.250 nan 0.000 0.164 187 R N -0.552 119.904 120.500 -0.074 0.000 2.905 187 R HA 0.749 5.090 4.340 0.001 0.000 0.260 187 R C -0.655 175.736 176.300 0.152 0.000 1.086 187 R CA -0.600 55.535 56.100 0.059 0.000 0.978 187 R CB 2.171 32.480 30.300 0.015 0.000 1.215 187 R HN 0.991 nan 8.270 nan 0.000 0.480 188 G N 1.459 110.336 108.800 0.128 0.000 3.187 188 G HA2 0.137 4.098 3.960 0.001 0.000 0.682 188 G HA3 0.137 4.098 3.960 0.001 0.000 0.682 188 G C -1.793 173.188 174.900 0.136 0.000 1.266 188 G CA -0.634 44.549 45.100 0.138 0.000 0.902 188 G HN 0.592 nan 8.290 nan 0.000 0.589 189 D N -0.027 120.439 120.400 0.110 0.000 2.692 189 D HA 0.838 5.479 4.640 0.001 0.000 0.290 189 D C 0.402 176.771 176.300 0.115 0.000 1.281 189 D CA 0.679 54.745 54.000 0.109 0.000 0.804 189 D CB 1.587 42.421 40.800 0.056 0.000 1.331 189 D HN 1.203 nan 8.370 nan 0.000 0.432 190 A N -0.264 122.634 122.820 0.129 0.000 2.274 190 A HA 0.814 5.135 4.320 0.001 0.000 0.297 190 A C -0.170 177.464 177.584 0.084 0.000 1.191 190 A CA -0.163 51.948 52.037 0.124 0.000 0.889 190 A CB 0.778 19.877 19.000 0.165 0.000 1.294 190 A HN 0.703 nan 8.150 nan 0.000 0.506 191 c N -1.817 116.838 118.600 0.092 0.000 3.293 191 c HA 0.530 5.101 4.570 0.001 0.000 0.362 191 c C -1.159 172.993 174.090 0.104 0.000 1.539 191 c CA -0.657 55.722 56.329 0.085 0.000 1.201 191 c CB 0.478 43.033 42.510 0.077 0.000 1.770 191 c HN 0.997 nan 8.230 nan 0.000 0.440 192 E N 1.228 121.489 120.200 0.102 0.000 2.694 192 E HA 0.367 4.718 4.350 0.001 0.000 0.250 192 E C 1.014 177.687 176.600 0.122 0.000 0.963 192 E CA 1.227 57.696 56.400 0.115 0.000 0.949 192 E CB -0.159 29.602 29.700 0.102 0.000 0.911 192 E HN 1.508 nan 8.360 nan 0.000 0.500 193 G N 3.342 112.223 108.800 0.136 0.000 2.234 193 G HA2 -0.280 3.680 3.960 0.001 0.000 0.235 193 G HA3 -0.280 3.680 3.960 0.001 0.000 0.235 193 G C 0.671 175.667 174.900 0.160 0.000 0.997 193 G CA 0.181 45.365 45.100 0.140 0.000 0.623 193 G HN 0.591 nan 8.290 nan 0.000 0.514 194 D N 1.315 121.808 120.400 0.155 0.000 2.194 194 D HA 0.080 4.721 4.640 0.001 0.000 0.204 194 D C 1.866 178.262 176.300 0.159 0.000 0.964 194 D CA 1.103 55.198 54.000 0.158 0.000 0.846 194 D CB -0.250 40.635 40.800 0.141 0.000 0.962 194 D HN 0.614 nan 8.370 nan 0.000 0.490 195 S N -0.568 115.224 115.700 0.153 0.000 2.553 195 S HA 0.228 4.699 4.470 0.001 0.000 0.293 195 S C 1.559 176.216 174.600 0.095 0.000 1.296 195 S CA 0.351 58.638 58.200 0.145 0.000 1.046 195 S CB 0.949 64.281 63.200 0.221 0.000 0.810 195 S HN 0.463 nan 8.310 nan 0.000 0.505 196 G N 1.366 110.219 108.800 0.088 0.000 2.284 196 G HA2 -0.127 3.833 3.960 0.001 0.000 0.230 196 G HA3 -0.127 3.833 3.960 0.001 0.000 0.230 196 G C 0.433 175.426 174.900 0.155 0.000 1.021 196 G CA -0.020 45.131 45.100 0.086 0.000 0.619 196 G HN 1.439 nan 8.290 nan 0.000 0.510 197 G N 1.870 110.778 108.800 0.179 0.000 2.442 197 G HA2 0.550 4.511 3.960 0.001 0.000 0.249 197 G HA3 0.550 4.511 3.960 0.001 0.000 0.249 197 G C -1.779 173.264 174.900 0.239 0.000 1.263 197 G CA -0.108 45.113 45.100 0.202 0.000 0.846 197 G HN 0.359 nan 8.290 nan 0.000 0.555 198 P HA 0.197 nan 4.420 nan 0.000 0.274 198 P C -1.042 176.415 177.300 0.261 0.000 1.231 198 P CA -0.319 62.922 63.100 0.235 0.000 0.790 198 P CB 0.879 32.684 31.700 0.176 0.000 0.951 199 F N 3.460 123.489 119.950 0.131 0.000 2.430 199 F HA 0.388 4.916 4.527 0.001 0.000 0.362 199 F C -0.598 175.246 175.800 0.072 0.000 1.103 199 F CA -0.783 57.250 58.000 0.055 0.000 1.045 199 F CB 0.808 39.778 39.000 -0.051 0.000 1.276 199 F HN 0.140 nan 8.300 nan 0.000 0.444 200 V N 4.182 124.004 119.914 -0.154 0.000 2.769 200 V HA 0.714 4.835 4.120 0.001 0.000 0.312 200 V C -0.662 175.409 176.094 -0.038 0.000 1.058 200 V CA -0.850 61.457 62.300 0.012 0.000 0.952 200 V CB 1.996 33.871 31.823 0.087 0.000 1.019 200 V HN 0.772 nan 8.190 nan 0.000 0.445 201 M N 3.046 122.678 119.600 0.054 0.000 2.530 201 M HA 0.566 5.047 4.480 0.001 0.000 0.307 201 M C -0.767 175.412 176.300 -0.201 0.000 1.161 201 M CA -0.599 54.669 55.300 -0.053 0.000 0.903 201 M CB 2.597 35.178 32.600 -0.033 0.000 1.711 201 M HN 0.791 nan 8.290 nan 0.000 0.451 202 K N 1.003 121.087 120.400 -0.528 0.000 2.183 202 K HA 0.463 4.784 4.320 0.001 0.000 0.274 202 K C -0.144 176.204 176.600 -0.420 0.000 1.009 202 K CA -0.195 55.549 56.287 -0.904 0.000 0.888 202 K CB 1.824 33.437 32.500 -1.478 0.000 1.078 202 K HN 0.762 nan 8.250 nan 0.000 0.459 203 S N 2.834 118.374 115.700 -0.268 0.000 3.320 203 S HA -0.060 4.410 4.470 0.001 0.000 0.185 203 S C 0.632 175.149 174.600 -0.139 0.000 1.028 203 S CA 0.721 58.855 58.200 -0.111 0.000 1.641 203 S CB -0.404 62.842 63.200 0.077 0.000 0.630 203 S HN 1.010 nan 8.310 nan 0.000 0.555 204 N N 0.923 119.619 118.700 -0.007 0.000 2.139 204 N HA -0.375 4.366 4.740 0.001 0.000 0.233 204 N C 0.240 175.743 175.510 -0.012 0.000 1.321 204 N CA 1.331 54.384 53.050 0.005 0.000 0.801 204 N CB -1.299 37.213 38.487 0.042 0.000 1.254 204 N HN 0.677 nan 8.380 nan 0.000 0.625 205 N N -1.682 116.988 118.700 -0.050 0.000 2.850 205 N HA -0.175 4.566 4.740 0.001 0.000 0.249 205 N C -0.932 174.520 175.510 -0.097 0.000 1.060 205 N CA 1.402 54.405 53.050 -0.078 0.000 0.825 205 N CB -0.610 37.862 38.487 -0.026 0.000 1.132 205 N HN 0.629 nan 8.380 nan 0.000 0.564 206 R N -1.029 119.388 120.500 -0.139 0.000 2.758 206 R HA 0.577 4.918 4.340 0.001 0.000 0.265 206 R C -0.744 175.328 176.300 -0.379 0.000 1.016 206 R CA -0.516 55.458 56.100 -0.209 0.000 1.040 206 R CB 0.685 30.777 30.300 -0.347 0.000 1.152 206 R HN 0.106 nan 8.270 nan 0.000 0.503 207 W N 1.097 122.190 121.300 -0.346 0.000 2.433 207 W HA 0.370 5.030 4.660 0.001 0.000 0.315 207 W C -0.768 175.380 176.519 -0.618 0.000 1.087 207 W CA -0.057 57.087 57.345 -0.335 0.000 1.205 207 W CB 0.749 30.081 29.460 -0.213 0.000 1.288 207 W HN 0.356 nan 8.180 nan 0.000 0.504 208 Y N 1.069 121.328 120.300 -0.069 0.000 2.462 208 Y HA 0.258 4.809 4.550 0.001 0.000 0.346 208 Y C 0.061 175.912 175.900 -0.082 0.000 0.976 208 Y CA -1.469 56.565 58.100 -0.110 0.000 1.044 208 Y CB 1.985 40.396 38.460 -0.081 0.000 1.230 208 Y HN 0.289 nan 8.280 nan 0.000 0.455 209 Q N 3.346 123.198 119.800 0.087 0.000 2.337 209 Q HA 0.221 4.562 4.340 0.001 0.000 0.255 209 Q C 0.102 176.217 176.000 0.192 0.000 0.997 209 Q CA -0.360 55.503 55.803 0.100 0.000 0.925 209 Q CB 0.694 29.467 28.738 0.058 0.000 1.212 209 Q HN 0.757 nan 8.270 nan 0.000 0.436 210 M N 1.786 121.536 119.600 0.248 0.000 2.412 210 M HA 0.267 4.747 4.480 0.001 0.000 0.263 210 M C 0.847 177.405 176.300 0.430 0.000 1.122 210 M CA 0.733 56.173 55.300 0.233 0.000 1.179 210 M CB -0.428 32.274 32.600 0.170 0.000 1.335 210 M HN 0.555 nan 8.290 nan 0.000 0.465 211 G N 0.254 109.433 108.800 0.633 0.000 2.672 211 G HA2 0.709 4.669 3.960 0.001 0.000 0.292 211 G HA3 0.709 4.669 3.960 0.001 0.000 0.292 211 G C -1.404 173.739 174.900 0.406 0.000 1.375 211 G CA -0.622 44.825 45.100 0.578 0.000 0.890 211 G HN 0.132 nan 8.290 nan 0.000 0.476 212 I N 0.506 121.247 120.570 0.285 0.000 2.493 212 I HA 0.299 4.470 4.170 0.001 0.000 0.298 212 I C 0.031 176.296 176.117 0.248 0.000 0.998 212 I CA -1.122 60.330 61.300 0.254 0.000 1.137 212 I CB 2.289 40.402 38.000 0.189 0.000 1.310 212 I HN 0.082 nan 8.210 nan 0.000 0.445 213 V N 5.272 125.335 119.914 0.249 0.000 2.479 213 V HA 0.051 4.172 4.120 0.001 0.000 0.281 213 V C 0.661 176.816 176.094 0.101 0.000 1.031 213 V CA 0.523 62.913 62.300 0.151 0.000 1.038 213 V CB 0.801 32.739 31.823 0.191 0.000 0.981 213 V HN 0.901 nan 8.190 nan 0.000 0.478 214 S N 4.334 120.008 115.700 -0.043 0.000 2.696 214 S HA 0.420 4.891 4.470 0.001 0.000 0.172 214 S C 0.097 174.850 174.600 0.254 0.000 0.767 214 S CA 0.127 58.415 58.200 0.146 0.000 0.856 214 S CB 0.502 63.802 63.200 0.167 0.000 0.782 214 S HN 0.900 nan 8.310 nan 0.000 0.582 215 W N -0.394 120.885 121.300 -0.036 0.000 2.940 215 W HA 0.645 5.306 4.660 0.001 0.000 0.394 215 W C -0.346 176.184 176.519 0.019 0.000 1.155 215 W CA -0.445 56.885 57.345 -0.026 0.000 1.165 215 W CB 0.338 29.761 29.460 -0.063 0.000 1.492 215 W HN 0.648 nan 8.180 nan 0.000 0.593 216 G N 0.175 109.262 108.800 0.480 0.000 2.321 216 G HA2 0.446 4.407 3.960 0.001 0.000 0.296 216 G HA3 0.446 4.407 3.960 0.001 0.000 0.296 216 G C -2.003 173.110 174.900 0.355 0.000 1.287 216 G CA -0.800 44.490 45.100 0.317 0.000 0.846 216 G HN 0.607 nan 8.290 nan 0.000 0.508 220 c N 1.132 119.721 118.600 -0.018 0.000 3.359 220 c HA 0.781 5.352 4.570 0.001 0.000 0.194 220 c C -0.014 174.060 174.090 -0.027 0.000 1.659 220 c CA -0.893 55.432 56.329 -0.006 0.000 1.338 220 c CB -1.361 41.160 42.510 0.019 0.000 2.109 220 c HN 0.596 nan 8.230 nan 0.000 0.518 221 R N 0.186 120.639 120.500 -0.078 0.000 2.687 221 R HA 0.238 4.579 4.340 0.001 0.000 0.265 221 R C -1.944 174.294 176.300 -0.103 0.000 1.048 221 R CA -0.524 55.523 56.100 -0.089 0.000 0.884 221 R CB 0.713 30.966 30.300 -0.077 0.000 1.258 221 R HN 0.263 nan 8.270 nan 0.000 0.469 222 D N 0.519 120.868 120.400 -0.085 0.000 2.383 222 D HA 0.269 4.910 4.640 0.001 0.000 0.252 222 D C 1.206 177.453 176.300 -0.090 0.000 1.166 222 D CA 1.840 55.793 54.000 -0.077 0.000 0.879 222 D CB 1.014 41.786 40.800 -0.047 0.000 1.164 222 D HN 0.733 nan 8.370 nan 0.000 0.462 223 G N 2.546 111.268 108.800 -0.129 0.000 2.179 223 G HA2 -0.237 3.723 3.960 0.001 0.000 0.260 223 G HA3 -0.237 3.723 3.960 0.001 0.000 0.260 223 G C 0.533 175.316 174.900 -0.195 0.000 0.977 223 G CA 0.176 45.210 45.100 -0.110 0.000 0.641 223 G HN 0.401 nan 8.290 nan 0.000 0.533 224 K N -0.407 119.817 120.400 -0.293 0.000 2.166 224 K HA 0.788 5.109 4.320 0.001 0.000 0.245 224 K C -0.647 175.618 176.600 -0.558 0.000 0.967 224 K CA -0.653 55.492 56.287 -0.237 0.000 0.863 224 K CB 1.199 33.648 32.500 -0.085 0.000 1.107 224 K HN 0.229 nan 8.250 nan 0.000 0.436 225 Y N -1.563 118.707 120.300 -0.051 0.000 2.576 225 Y HA 0.462 5.013 4.550 0.001 0.000 0.346 225 Y C 0.832 176.513 175.900 -0.365 0.000 1.018 225 Y CA -1.076 56.903 58.100 -0.202 0.000 1.050 225 Y CB 1.913 40.170 38.460 -0.338 0.000 1.280 225 Y HN 0.667 nan 8.280 nan 0.000 0.474 226 G N 0.652 109.315 108.800 -0.229 0.000 2.448 226 G HA2 0.492 4.452 3.960 0.001 0.000 0.285 226 G HA3 0.492 4.452 3.960 0.001 0.000 0.285 226 G C -1.651 172.646 174.900 -1.005 0.000 1.176 226 G CA -0.258 44.561 45.100 -0.467 0.000 0.852 226 G HN 0.360 nan 8.290 nan 0.000 0.530 227 F N 0.320 119.621 119.950 -1.082 0.000 2.449 227 F HA 0.421 4.949 4.527 0.001 0.000 0.342 227 F C -0.487 174.542 175.800 -1.284 0.000 1.127 227 F CA -0.469 56.819 58.000 -1.187 0.000 0.975 227 F CB 1.850 39.819 39.000 -1.718 0.000 1.146 227 F HN 0.327 nan 8.300 nan 0.000 0.444 228 Y N 0.891 120.742 120.300 -0.749 0.000 2.387 228 Y HA 0.356 4.907 4.550 0.001 0.000 0.336 228 Y C 0.599 176.034 175.900 -0.776 0.000 1.067 228 Y CA -1.019 56.494 58.100 -0.979 0.000 1.114 228 Y CB 1.553 38.733 38.460 -2.133 0.000 1.208 228 Y HN 0.391 nan 8.280 nan 0.000 0.458 229 T N 3.350 117.786 114.554 -0.197 0.000 2.751 229 T HA -0.063 4.288 4.350 0.001 0.000 0.290 229 T C -0.094 174.693 174.700 0.146 0.000 0.919 229 T CA -0.171 61.943 62.100 0.022 0.000 1.136 229 T CB -0.505 68.429 68.868 0.111 0.000 0.875 229 T HN 0.453 nan 8.240 nan 0.000 0.532 230 H N 5.228 124.397 119.070 0.165 0.000 3.291 230 H HA 0.090 4.647 4.556 0.001 0.000 0.256 230 H C 1.080 176.594 175.328 0.310 0.000 1.315 230 H CA -0.545 55.784 56.048 0.469 0.000 1.521 230 H CB -0.187 29.828 29.762 0.422 0.000 1.621 230 H HN 0.394 nan 8.280 nan 0.000 0.498 231 V N 6.022 126.232 119.914 0.493 0.000 2.252 231 V HA -0.327 3.794 4.120 0.001 0.000 0.249 231 V C 2.251 178.570 176.094 0.375 0.000 1.056 231 V CA 2.180 64.699 62.300 0.366 0.000 1.022 231 V CB -1.047 30.956 31.823 0.301 0.000 0.641 231 V HN 0.623 nan 8.190 nan 0.000 0.445 232 F N 1.075 121.225 119.950 0.333 0.000 2.075 232 F HA -0.170 4.358 4.527 0.002 0.000 0.297 232 F C 2.688 178.625 175.800 0.228 0.000 1.113 232 F CA 1.841 59.992 58.000 0.251 0.000 1.218 232 F CB -0.344 38.759 39.000 0.173 0.000 0.984 232 F HN -0.104 nan 8.300 nan 0.000 0.472 233 R N 0.149 120.785 120.500 0.227 0.000 2.139 233 R HA -0.140 4.201 4.340 0.001 0.000 0.243 233 R C 1.732 177.949 176.300 -0.137 0.000 1.145 233 R CA 1.495 57.497 56.100 -0.162 0.000 0.976 233 R CB -0.492 29.573 30.300 -0.392 0.000 0.866 233 R HN 0.389 nan 8.270 nan 0.000 0.449 234 L N 0.034 121.252 121.223 -0.008 0.000 2.700 234 L HA 0.104 4.444 4.340 0.001 0.000 0.234 234 L C 1.955 178.908 176.870 0.140 0.000 1.156 234 L CA -0.031 54.845 54.840 0.060 0.000 0.946 234 L CB 0.078 42.180 42.059 0.072 0.000 1.216 234 L HN 0.049 nan 8.230 nan 0.000 0.493 235 K N 0.563 120.957 120.400 -0.011 0.000 2.148 235 K HA -0.128 4.193 4.320 0.001 0.000 0.204 235 K C 1.798 178.385 176.600 -0.021 0.000 1.050 235 K CA 0.922 57.197 56.287 -0.019 0.000 0.942 235 K CB 0.334 32.772 32.500 -0.104 0.000 0.724 235 K HN 0.085 nan 8.250 nan 0.000 0.446 236 K N -0.368 120.015 120.400 -0.028 0.000 2.288 236 K HA -0.152 4.168 4.320 0.001 0.000 0.201 236 K C 1.571 178.207 176.600 0.060 0.000 1.048 236 K CA 0.849 57.128 56.287 -0.014 0.000 0.956 236 K CB -0.240 32.245 32.500 -0.025 0.000 0.746 236 K HN 0.385 nan 8.250 nan 0.000 0.461 237 W N 2.009 123.314 121.300 0.008 0.000 2.409 237 W HA -0.065 4.595 4.660 0.000 0.000 0.299 237 W C 1.573 178.087 176.519 -0.009 0.000 1.203 237 W CA 0.865 58.239 57.345 0.048 0.000 1.298 237 W CB -0.302 29.273 29.460 0.191 0.000 1.127 237 W HN -0.116 nan 8.180 nan 0.000 0.528 238 I N 1.362 121.853 120.570 -0.131 0.000 2.151 238 I HA -0.408 3.763 4.170 0.001 0.000 0.243 238 I C 2.511 178.323 176.117 -0.508 0.000 1.080 238 I CA 2.155 63.166 61.300 -0.483 0.000 1.339 238 I CB -1.115 36.799 38.000 -0.143 0.000 1.039 238 I HN 0.180 nan 8.210 nan 0.000 0.409 239 Q N 1.024 120.645 119.800 -0.297 0.000 2.119 239 Q HA -0.202 4.139 4.340 0.001 0.000 0.201 239 Q C 2.185 178.001 176.000 -0.307 0.000 0.972 239 Q CA 1.157 56.797 55.803 -0.273 0.000 0.847 239 Q CB -0.334 28.311 28.738 -0.156 0.000 0.903 239 Q HN 0.448 nan 8.270 nan 0.000 0.433 240 K N 1.063 121.297 120.400 -0.277 0.000 2.032 240 K HA -0.185 4.136 4.320 0.001 0.000 0.209 240 K C 2.199 178.619 176.600 -0.300 0.000 1.048 240 K CA 1.588 57.735 56.287 -0.233 0.000 0.927 240 K CB -0.196 32.218 32.500 -0.143 0.000 0.712 240 K HN 0.219 nan 8.250 nan 0.000 0.441 241 V N -0.052 119.595 119.914 -0.444 0.000 2.255 241 V HA -0.184 3.937 4.120 0.001 0.000 0.243 241 V C 1.967 177.755 176.094 -0.511 0.000 1.038 241 V CA 1.642 63.703 62.300 -0.398 0.000 1.008 241 V CB -0.420 30.971 31.823 -0.719 0.000 0.645 241 V HN 0.350 nan 8.190 nan 0.000 0.449 242 I N 0.725 120.746 120.570 -0.915 0.000 2.236 242 I HA -0.263 3.908 4.170 0.001 0.000 0.249 242 I C 2.419 178.305 176.117 -0.385 0.000 1.102 242 I CA 2.209 62.843 61.300 -1.111 0.000 1.365 242 I CB -0.511 36.855 38.000 -1.056 0.000 1.051 242 I HN 0.489 nan 8.210 nan 0.000 0.420 243 D N 0.379 120.594 120.400 -0.308 0.000 2.083 243 D HA -0.227 4.414 4.640 0.001 0.000 0.199 243 D C 2.041 178.260 176.300 -0.135 0.000 0.980 243 D CA 1.641 55.536 54.000 -0.176 0.000 0.851 243 D CB -0.564 40.132 40.800 -0.173 0.000 0.997 243 D HN 0.509 nan 8.370 nan 0.000 0.449 244 Q N -0.627 119.031 119.800 -0.237 0.000 2.472 244 Q HA 0.034 4.374 4.340 0.001 0.000 0.208 244 Q C 1.532 177.319 176.000 -0.355 0.000 0.958 244 Q CA 0.965 56.577 55.803 -0.318 0.000 0.932 244 Q CB -0.340 28.130 28.738 -0.447 0.000 1.007 244 Q HN 0.272 nan 8.270 nan 0.000 0.508 245 F N -0.372 119.576 119.950 -0.004 0.000 2.582 245 F HA 0.438 4.967 4.527 0.003 0.000 0.290 245 F C 1.390 177.366 175.800 0.294 0.000 1.115 245 F CA 0.250 58.327 58.000 0.129 0.000 1.445 245 F CB 1.061 40.081 39.000 0.034 0.000 1.126 245 F HN 0.304 nan 8.300 nan 0.000 0.574 246 G N -0.677 108.414 108.800 0.485 0.000 2.818 246 G HA2 0.287 4.248 3.960 0.001 0.000 0.109 246 G HA3 0.287 4.248 3.960 0.001 0.000 0.109 246 G C -1.275 173.850 174.900 0.374 0.000 1.206 246 G CA -0.582 44.807 45.100 0.482 0.000 1.243 246 G HN -0.066 nan 8.290 nan 0.000 0.609 247 E N 0.000 120.530 120.200 0.550 0.000 2.725 247 E HA 0.000 4.351 4.350 0.001 0.000 0.291 247 E CA 0.000 56.611 56.400 0.351 0.000 0.976 247 E CB 0.000 29.860 29.700 0.267 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440