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 1jou_1_F DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK EVGKGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDA 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 0.000 176.140 176.117 0.039 0.000 1.063 16 I CA 0.000 61.325 61.300 0.041 0.000 1.566 16 I CB 0.000 38.011 38.000 0.018 0.000 1.214 17 V N 5.833 125.774 119.914 0.045 0.000 2.427 17 V HA 0.473 4.593 4.120 0.000 0.000 0.286 17 V C 0.710 176.831 176.094 0.045 0.000 1.034 17 V CA -0.273 62.050 62.300 0.038 0.000 0.893 17 V CB 1.390 33.232 31.823 0.032 0.000 0.982 17 V HN 0.859 nan 8.190 nan 0.000 0.452 18 E N 1.727 121.948 120.200 0.035 0.000 2.791 18 E HA -0.175 4.175 4.350 0.000 0.000 0.271 18 E C 0.500 177.125 176.600 0.043 0.000 1.044 18 E CA 1.046 57.467 56.400 0.036 0.000 0.814 18 E CB -1.201 28.524 29.700 0.042 0.000 1.400 18 E HN 0.992 nan 8.360 nan 0.000 0.423 19 G N -0.257 108.564 108.800 0.035 0.000 2.702 19 G HA2 0.721 4.681 3.960 0.000 0.000 0.254 19 G HA3 0.721 4.681 3.960 0.000 0.000 0.254 19 G C -0.040 174.870 174.900 0.017 0.000 1.380 19 G CA 0.363 45.482 45.100 0.031 0.000 1.042 19 G HN 0.373 nan 8.290 nan 0.000 0.557 20 S N -1.352 114.352 115.700 0.006 0.000 2.651 20 S HA 0.506 4.976 4.470 0.000 0.000 0.279 20 S C -1.595 172.999 174.600 -0.011 0.000 1.148 20 S CA -0.827 57.375 58.200 0.003 0.000 0.837 20 S CB 1.905 65.111 63.200 0.009 0.000 1.138 20 S HN 0.348 nan 8.310 nan 0.000 0.478 21 D N 1.594 121.993 120.400 -0.001 0.000 2.455 21 D HA 0.525 5.165 4.640 0.000 0.000 0.241 21 D C 0.512 176.819 176.300 0.012 0.000 1.138 21 D CA 0.447 54.448 54.000 0.002 0.000 0.877 21 D CB 0.902 41.722 40.800 0.034 0.000 1.187 21 D HN 0.851 nan 8.370 nan 0.000 0.451 22 A N 2.643 125.470 122.820 0.013 0.000 2.304 22 A HA 0.285 4.605 4.320 0.000 0.000 0.271 22 A C 0.378 178.019 177.584 0.096 0.000 1.091 22 A CA -0.456 51.592 52.037 0.018 0.000 0.812 22 A CB 0.408 19.385 19.000 -0.039 0.000 1.056 22 A HN 0.545 nan 8.150 nan 0.000 0.489 23 E N 0.216 120.418 120.200 0.004 0.000 2.319 23 E HA 0.346 4.696 4.350 0.000 0.000 0.268 23 E C -0.673 175.868 176.600 -0.099 0.000 1.050 23 E CA -0.391 55.986 56.400 -0.038 0.000 0.878 23 E CB 1.126 30.793 29.700 -0.056 0.000 1.066 23 E HN 0.543 nan 8.360 nan 0.000 0.406 24 I N 2.051 122.507 120.570 -0.188 0.000 2.741 24 I HA -0.073 4.097 4.170 0.000 0.000 0.288 24 I C 1.376 177.420 176.117 -0.121 0.000 1.192 24 I CA 0.948 62.114 61.300 -0.223 0.000 1.426 24 I CB -0.078 37.813 38.000 -0.183 0.000 1.367 24 I HN 0.921 nan 8.210 nan 0.000 0.563 25 G N 5.191 113.944 108.800 -0.077 0.000 2.155 25 G HA2 -0.351 3.610 3.960 0.000 0.000 0.257 25 G HA3 -0.351 3.610 3.960 0.000 0.000 0.257 25 G C 0.883 175.621 174.900 -0.271 0.000 0.983 25 G CA 0.573 45.581 45.100 -0.154 0.000 0.676 25 G HN 0.722 nan 8.290 nan 0.000 0.528 26 M N -0.029 119.420 119.600 -0.251 0.000 2.374 26 M HA 0.215 4.696 4.480 0.000 0.000 0.264 26 M C 1.324 177.299 176.300 -0.542 0.000 1.067 26 M CA 1.881 56.990 55.300 -0.317 0.000 1.103 26 M CB 0.248 32.719 32.600 -0.214 0.000 1.402 26 M HN 0.374 nan 8.290 nan 0.000 0.444 27 S N 0.423 115.766 115.700 -0.595 0.000 2.317 27 S HA 0.334 4.804 4.470 0.000 0.000 0.144 27 S C -2.011 172.022 174.600 -0.944 0.000 1.660 27 S CA -1.190 56.436 58.200 -0.956 0.000 1.273 27 S CB 0.650 63.527 63.200 -0.538 0.000 1.330 27 S HN 0.218 nan 8.310 nan 0.000 0.395 28 P HA 0.026 nan 4.420 nan 0.000 0.234 28 P C 0.614 177.763 177.300 -0.252 0.000 1.167 28 P CA 0.479 63.288 63.100 -0.484 0.000 0.763 28 P CB -0.300 31.196 31.700 -0.341 0.000 0.835 29 W N -0.964 120.365 121.300 0.048 0.000 3.278 29 W HA 0.447 5.107 4.660 0.000 0.000 0.308 29 W C 0.585 177.161 176.519 0.095 0.000 1.253 29 W CA -0.757 56.631 57.345 0.072 0.000 1.759 29 W CB -1.420 28.069 29.460 0.048 0.000 1.093 29 W HN -0.164 nan 8.180 nan 0.000 0.648 30 Q N 2.139 121.987 119.800 0.081 0.000 2.311 30 Q HA 0.327 4.667 4.340 0.000 0.000 0.272 30 Q C -0.754 175.403 176.000 0.262 0.000 1.012 30 Q CA 0.312 56.215 55.803 0.167 0.000 0.891 30 Q CB 0.951 29.687 28.738 -0.003 0.000 1.201 30 Q HN 0.115 nan 8.270 nan 0.000 0.391 31 V N 5.342 125.439 119.914 0.306 0.000 2.735 31 V HA 0.442 4.562 4.120 0.000 0.000 0.310 31 V C -0.544 175.760 176.094 0.351 0.000 1.061 31 V CA -0.864 61.613 62.300 0.295 0.000 0.913 31 V CB 2.004 33.967 31.823 0.232 0.000 1.005 31 V HN 0.923 nan 8.190 nan 0.000 0.428 32 M N 4.869 124.627 119.600 0.264 0.000 2.149 32 M HA 0.493 4.973 4.480 0.000 0.000 0.342 32 M C -1.605 174.793 176.300 0.164 0.000 1.068 32 M CA -0.713 54.708 55.300 0.203 0.000 0.991 32 M CB 1.038 33.574 32.600 -0.106 0.000 1.596 32 M HN 0.426 nan 8.290 nan 0.000 0.439 33 L N 5.757 127.087 121.223 0.179 0.000 2.281 33 L HA 0.408 4.748 4.340 0.000 0.000 0.285 33 L C -1.343 175.641 176.870 0.190 0.000 1.074 33 L CA 0.315 55.243 54.840 0.147 0.000 0.817 33 L CB 0.677 42.792 42.059 0.094 0.000 1.168 33 L HN 0.694 nan 8.230 nan 0.000 0.434 34 F N 4.342 124.282 119.950 -0.018 0.000 2.507 34 F HA 0.475 5.003 4.527 0.000 0.000 0.325 34 F C 0.649 176.429 175.800 -0.033 0.000 1.116 34 F CA -0.640 57.339 58.000 -0.036 0.000 0.930 34 F CB 1.516 40.485 39.000 -0.052 0.000 1.146 34 F HN 0.495 nan 8.300 nan 0.000 0.447 35 R N 1.342 121.603 120.500 -0.399 0.000 2.611 35 R HA 0.354 4.694 4.340 0.000 0.000 0.243 35 R C -0.285 175.890 176.300 -0.207 0.000 1.260 35 R CA -0.438 55.507 56.100 -0.258 0.000 1.095 35 R CB 0.792 30.919 30.300 -0.288 0.000 1.259 35 R HN 0.609 nan 8.270 nan 0.000 0.575 36 S N 1.836 117.498 115.700 -0.064 0.000 2.443 36 S HA 0.169 4.639 4.470 0.000 0.000 0.284 36 S C -1.790 172.766 174.600 -0.072 0.000 1.206 36 S CA -1.477 56.687 58.200 -0.060 0.000 1.074 36 S CB 0.158 63.334 63.200 -0.039 0.000 0.963 36 S HN 0.378 nan 8.310 nan 0.000 0.501 37 P HA 0.146 nan 4.420 nan 0.000 0.272 37 P C -0.901 176.308 177.300 -0.151 0.000 1.230 37 P CA -0.448 62.597 63.100 -0.091 0.000 0.788 37 P CB 0.443 32.093 31.700 -0.083 0.000 0.949 38 Q N 1.379 121.101 119.800 -0.130 0.000 2.296 38 Q HA 0.191 4.531 4.340 0.000 0.000 0.263 38 Q C 0.269 176.018 176.000 -0.418 0.000 1.026 38 Q CA 0.285 55.955 55.803 -0.223 0.000 0.912 38 Q CB 0.476 29.260 28.738 0.076 0.000 1.198 38 Q HN 0.516 nan 8.270 nan 0.000 0.407 39 E N 1.580 121.232 120.200 -0.913 0.000 2.401 39 E HA 0.295 4.646 4.350 0.000 0.000 0.280 39 E C -1.500 174.575 176.600 -0.874 0.000 1.039 39 E CA -1.034 54.960 56.400 -0.677 0.000 0.814 39 E CB 0.728 30.241 29.700 -0.312 0.000 1.275 39 E HN 0.317 nan 8.360 nan 0.000 0.448 40 L N 2.460 123.480 121.223 -0.339 0.000 2.410 40 L HA 0.222 4.562 4.340 0.000 0.000 0.273 40 L C -0.424 176.391 176.870 -0.092 0.000 1.152 40 L CA 0.233 55.024 54.840 -0.083 0.000 0.855 40 L CB 0.382 42.488 42.059 0.078 0.000 1.129 40 L HN 0.854 nan 8.230 nan 0.000 0.463 41 L N 3.536 124.730 121.223 -0.049 0.000 2.347 41 L HA 0.266 4.606 4.340 0.000 0.000 0.196 41 L C 0.313 177.197 176.870 0.024 0.000 1.072 41 L CA 0.246 55.065 54.840 -0.035 0.000 0.817 41 L CB 0.326 42.352 42.059 -0.055 0.000 1.029 41 L HN 0.658 nan 8.230 nan 0.000 0.478 42 c N -1.989 116.650 118.600 0.065 0.000 3.284 42 c HA 0.613 5.183 4.570 0.000 0.000 0.348 42 c C 0.321 174.508 174.090 0.162 0.000 1.448 42 c CA -0.994 55.389 56.329 0.090 0.000 1.223 42 c CB 0.993 43.513 42.510 0.017 0.000 1.588 42 c HN 0.443 nan 8.230 nan 0.000 0.451 43 G N -0.094 108.811 108.800 0.175 0.000 2.531 43 G HA2 0.885 4.845 3.960 0.000 0.000 0.313 43 G HA3 0.885 4.845 3.960 0.000 0.000 0.313 43 G C -0.679 174.334 174.900 0.189 0.000 1.238 43 G CA 0.397 45.636 45.100 0.231 0.000 0.994 43 G HN 1.691 nan 8.290 nan 0.000 0.493 44 A N -1.064 121.886 122.820 0.217 0.000 2.483 44 A HA 0.811 5.132 4.320 0.000 0.000 0.294 44 A C -0.474 177.253 177.584 0.238 0.000 1.077 44 A CA 0.164 52.323 52.037 0.203 0.000 0.633 44 A CB 0.880 19.991 19.000 0.184 0.000 1.318 44 A HN 2.108 nan 8.150 nan 0.000 0.455 45 S N -0.644 115.199 115.700 0.238 0.000 2.549 45 S HA 0.707 5.177 4.470 0.000 0.000 0.280 45 S C -1.242 173.514 174.600 0.260 0.000 1.109 45 S CA -0.576 57.787 58.200 0.270 0.000 0.905 45 S CB 1.474 64.820 63.200 0.243 0.000 1.081 45 S HN 1.835 nan 8.310 nan 0.000 0.477 46 L N 3.163 124.563 121.223 0.296 0.000 2.265 46 L HA 0.575 4.915 4.340 0.000 0.000 0.288 46 L C 0.443 177.449 176.870 0.227 0.000 1.058 46 L CA -0.428 54.576 54.840 0.273 0.000 0.809 46 L CB 0.625 42.860 42.059 0.292 0.000 1.179 46 L HN 0.874 nan 8.230 nan 0.000 0.429 47 I N 1.173 121.870 120.570 0.212 0.000 4.139 47 I HA 0.426 4.596 4.170 0.000 0.000 0.335 47 I C 0.295 176.505 176.117 0.155 0.000 1.327 47 I CA 0.237 61.623 61.300 0.142 0.000 1.112 47 I CB 0.081 38.154 38.000 0.121 0.000 1.058 47 I HN 0.598 nan 8.210 nan 0.000 0.396 48 S N 0.462 116.311 115.700 0.248 0.000 2.683 48 S HA 0.190 4.660 4.470 0.000 0.000 0.269 48 S C -0.306 174.529 174.600 0.391 0.000 1.165 48 S CA 0.009 58.392 58.200 0.305 0.000 0.840 48 S CB 0.882 64.275 63.200 0.322 0.000 1.169 48 S HN 0.241 nan 8.310 nan 0.000 0.490 49 D N -0.030 120.595 120.400 0.376 0.000 2.371 49 D HA 0.021 4.662 4.640 0.000 0.000 0.221 49 D C 1.198 177.529 176.300 0.052 0.000 0.986 49 D CA 0.849 54.931 54.000 0.137 0.000 0.899 49 D CB -0.304 40.393 40.800 -0.172 0.000 0.902 49 D HN 0.726 nan 8.370 nan 0.000 0.530 50 R N -2.427 118.122 120.500 0.082 0.000 2.539 50 R HA 0.265 4.605 4.340 0.000 0.000 0.342 50 R C -0.848 175.337 176.300 -0.191 0.000 0.941 50 R CA -0.705 55.340 56.100 -0.091 0.000 1.146 50 R CB -0.393 29.784 30.300 -0.205 0.000 1.541 50 R HN 0.028 nan 8.270 nan 0.000 0.525 51 W N 1.155 122.516 121.300 0.102 0.000 2.632 51 W HA 0.620 5.280 4.660 0.000 0.000 0.328 51 W C -0.743 175.848 176.519 0.120 0.000 1.044 51 W CA -0.823 56.586 57.345 0.105 0.000 1.225 51 W CB 2.305 31.818 29.460 0.088 0.000 1.396 51 W HN -0.295 nan 8.180 nan 0.000 0.499 52 V N 4.515 124.677 119.914 0.414 0.000 2.656 52 V HA 0.447 4.567 4.120 0.000 0.000 0.307 52 V C -1.024 175.252 176.094 0.305 0.000 1.051 52 V CA -1.060 61.420 62.300 0.301 0.000 0.893 52 V CB 1.794 33.749 31.823 0.220 0.000 0.999 52 V HN 0.317 nan 8.190 nan 0.000 0.426 53 L N 3.734 125.111 121.223 0.256 0.000 2.325 53 L HA 0.908 5.248 4.340 0.000 0.000 0.278 53 L C -0.028 176.966 176.870 0.207 0.000 1.023 53 L CA 0.902 55.886 54.840 0.240 0.000 0.811 53 L CB 1.868 44.059 42.059 0.219 0.000 1.249 53 L HN 0.891 nan 8.230 nan 0.000 0.431 54 T N 2.507 117.173 114.554 0.186 0.000 2.648 54 T HA 0.800 5.150 4.350 0.000 0.000 0.304 54 T C -1.557 173.192 174.700 0.082 0.000 1.312 54 T CA -0.007 62.170 62.100 0.128 0.000 1.023 54 T CB 1.042 69.967 68.868 0.095 0.000 1.612 54 T HN 0.848 nan 8.240 nan 0.000 0.487 55 A N 0.562 123.381 122.820 -0.003 0.000 2.301 55 A HA 0.745 5.065 4.320 0.000 0.000 0.312 55 A C 1.403 178.878 177.584 -0.182 0.000 1.182 55 A CA 0.245 52.237 52.037 -0.073 0.000 0.826 55 A CB 0.499 19.429 19.000 -0.117 0.000 1.134 55 A HN 1.190 nan 8.150 nan 0.000 0.501 56 A N 1.341 124.009 122.820 -0.253 0.000 1.933 56 A HA -0.171 4.149 4.320 0.000 0.000 0.218 56 A C 1.797 179.156 177.584 -0.375 0.000 1.175 56 A CA 1.815 53.592 52.037 -0.434 0.000 0.628 56 A CB -1.007 17.417 19.000 -0.959 0.000 0.814 56 A HN 1.107 nan 8.150 nan 0.000 0.444 57 H N -1.831 117.082 119.070 -0.262 0.000 2.545 57 H HA -0.066 4.490 4.556 0.000 0.000 0.282 57 H C 1.658 176.956 175.328 -0.050 0.000 1.020 57 H CA 1.327 57.344 56.048 -0.051 0.000 1.243 57 H CB -0.643 29.144 29.762 0.041 0.000 1.377 57 H HN 0.416 nan 8.280 nan 0.000 0.581 58 c N 1.197 119.529 118.600 -0.446 0.000 2.456 58 c HA 0.209 4.780 4.570 0.000 0.000 0.279 58 c C 1.421 175.430 174.090 -0.135 0.000 1.427 58 c CA -0.142 56.008 56.329 -0.299 0.000 1.778 58 c CB -0.789 41.561 42.510 -0.267 0.000 1.842 58 c HN 0.351 nan 8.230 nan 0.000 0.531 59 L N 0.224 121.377 121.223 -0.117 0.000 2.332 59 L HA 0.470 4.810 4.340 0.000 0.000 0.269 59 L C 0.586 177.412 176.870 -0.072 0.000 1.016 59 L CA -0.121 54.671 54.840 -0.079 0.000 0.809 59 L CB 1.348 43.370 42.059 -0.062 0.000 1.280 59 L HN 0.102 nan 8.230 nan 0.000 0.447 60 T N -3.579 110.946 114.554 -0.049 0.000 2.949 60 T HA 0.311 4.661 4.350 0.000 0.000 0.287 60 T C 0.707 175.376 174.700 -0.052 0.000 1.034 60 T CA -0.716 61.354 62.100 -0.050 0.000 1.018 60 T CB 1.741 70.582 68.868 -0.044 0.000 1.135 60 T HN 0.516 nan 8.240 nan 0.000 0.532 61 E N 1.041 121.203 120.200 -0.064 0.000 2.113 61 E HA -0.209 4.141 4.350 0.000 0.000 0.210 61 E C 1.878 178.450 176.600 -0.046 0.000 1.040 61 E CA 1.933 58.295 56.400 -0.065 0.000 0.847 61 E CB -0.393 29.258 29.700 -0.083 0.000 0.755 61 E HN 0.599 nan 8.360 nan 0.000 0.459 62 N N 0.822 119.497 118.700 -0.042 0.000 2.573 62 N HA -0.096 4.644 4.740 0.000 0.000 0.187 62 N C 0.366 175.860 175.510 -0.028 0.000 1.107 62 N CA 0.769 53.800 53.050 -0.032 0.000 0.918 62 N CB 0.032 38.501 38.487 -0.031 0.000 0.966 62 N HN 0.234 nan 8.380 nan 0.000 0.448 63 D N 0.305 120.686 120.400 -0.032 0.000 2.348 63 D HA 0.130 4.770 4.640 0.000 0.000 0.211 63 D C 0.706 176.990 176.300 -0.027 0.000 0.998 63 D CA 0.359 54.339 54.000 -0.034 0.000 0.873 63 D CB 0.837 41.610 40.800 -0.044 0.000 0.925 63 D HN 0.238 nan 8.370 nan 0.000 0.524 64 L N -0.163 121.051 121.223 -0.015 0.000 2.283 64 L HA 0.584 4.924 4.340 0.000 0.000 0.259 64 L C -0.500 176.390 176.870 0.032 0.000 1.027 64 L CA -0.930 53.915 54.840 0.008 0.000 0.828 64 L CB 2.195 44.255 42.059 0.003 0.000 1.380 64 L HN -0.312 nan 8.230 nan 0.000 0.425 65 L N 0.896 122.165 121.223 0.076 0.000 2.415 65 L HA 0.717 5.057 4.340 0.000 0.000 0.256 65 L C -1.017 175.911 176.870 0.097 0.000 1.010 65 L CA -1.065 53.821 54.840 0.077 0.000 0.826 65 L CB 2.675 44.790 42.059 0.093 0.000 1.405 65 L HN 0.391 nan 8.230 nan 0.000 0.410 66 V N -0.752 119.201 119.914 0.066 0.000 2.555 66 V HA 0.660 4.781 4.120 0.000 0.000 0.302 66 V C -0.637 175.482 176.094 0.041 0.000 1.038 66 V CA -0.742 61.603 62.300 0.075 0.000 0.887 66 V CB 1.668 33.540 31.823 0.082 0.000 0.991 66 V HN 0.730 nan 8.190 nan 0.000 0.434 67 R N 4.620 125.132 120.500 0.019 0.000 2.387 67 R HA 0.780 5.120 4.340 0.000 0.000 0.314 67 R C -1.064 175.249 176.300 0.022 0.000 0.958 67 R CA -0.517 55.561 56.100 -0.037 0.000 0.846 67 R CB 2.049 32.244 30.300 -0.176 0.000 1.147 67 R HN 0.772 nan 8.270 nan 0.000 0.447 68 I N 0.552 121.146 120.570 0.040 0.000 2.569 68 I HA 0.412 4.582 4.170 0.000 0.000 0.296 68 I C 0.967 177.131 176.117 0.079 0.000 1.028 68 I CA -0.547 60.810 61.300 0.095 0.000 1.082 68 I CB 2.152 40.223 38.000 0.117 0.000 1.264 68 I HN 0.896 nan 8.210 nan 0.000 0.429 69 G N 3.349 112.224 108.800 0.124 0.000 2.141 69 G HA2 -0.219 3.741 3.960 0.000 0.000 0.242 69 G HA3 -0.219 3.741 3.960 0.000 0.000 0.242 69 G C 0.145 175.095 174.900 0.083 0.000 0.982 69 G CA -0.315 44.855 45.100 0.116 0.000 0.662 69 G HN 0.587 nan 8.290 nan 0.000 0.527 70 K N -1.092 119.388 120.400 0.133 0.000 2.168 70 K HA 0.557 4.877 4.320 0.000 0.000 0.258 70 K C 0.783 177.620 176.600 0.395 0.000 1.010 70 K CA -0.065 56.310 56.287 0.147 0.000 0.929 70 K CB 1.024 33.505 32.500 -0.033 0.000 0.998 70 K HN 0.349 nan 8.250 nan 0.000 0.479 71 H N -0.448 118.749 119.070 0.213 0.000 1.955 71 H HA 0.106 4.663 4.556 0.000 0.000 0.196 71 H C 0.116 175.653 175.328 0.348 0.000 0.891 71 H CA 0.235 56.441 56.048 0.264 0.000 1.001 71 H CB 0.328 30.142 29.762 0.088 0.000 1.195 71 H HN 0.475 nan 8.280 nan 0.000 0.384 72 S N 0.647 116.415 115.700 0.113 0.000 2.564 72 S HA 0.082 4.552 4.470 0.000 0.000 0.278 72 S C 1.459 176.016 174.600 -0.071 0.000 1.333 72 S CA -0.198 58.013 58.200 0.019 0.000 1.048 72 S CB 0.879 64.083 63.200 0.005 0.000 0.900 72 S HN 0.558 nan 8.310 nan 0.000 0.505 73 R N 1.856 122.310 120.500 -0.077 0.000 2.090 73 R HA -0.053 4.287 4.340 0.000 0.000 0.228 73 R C 1.878 178.021 176.300 -0.263 0.000 1.110 73 R CA 2.033 57.933 56.100 -0.334 0.000 0.973 73 R CB -0.558 29.716 30.300 -0.043 0.000 0.869 73 R HN 0.861 nan 8.270 nan 0.000 0.440 74 T N -2.253 112.228 114.554 -0.120 0.000 3.038 74 T HA 0.236 4.586 4.350 0.000 0.000 0.244 74 T C 0.841 175.501 174.700 -0.066 0.000 1.016 74 T CA -0.448 61.607 62.100 -0.075 0.000 1.098 74 T CB 0.010 68.866 68.868 -0.020 0.000 0.954 74 T HN 0.051 nan 8.240 nan 0.000 0.469 75 R N 0.961 121.431 120.500 -0.051 0.000 2.679 75 R HA 0.299 4.639 4.340 0.000 0.000 0.268 75 R C -0.165 176.122 176.300 -0.022 0.000 1.044 75 R CA -0.309 55.777 56.100 -0.023 0.000 1.105 75 R CB 0.281 30.568 30.300 -0.021 0.000 0.989 75 R HN 0.388 nan 8.270 nan 0.000 0.447 76 Y N 2.377 122.608 120.300 -0.115 0.000 2.488 76 Y HA 0.323 4.873 4.550 0.000 0.000 0.385 76 Y C -0.007 175.828 175.900 -0.108 0.000 1.371 76 Y CA -0.538 57.482 58.100 -0.133 0.000 1.712 76 Y CB 0.759 39.149 38.460 -0.117 0.000 1.715 76 Y HN 0.565 nan 8.280 nan 0.000 0.607 77 R N 1.334 121.444 120.500 -0.650 0.000 2.664 77 R HA 0.218 4.558 4.340 0.000 0.000 0.260 77 R C -0.881 175.251 176.300 -0.281 0.000 1.062 77 R CA 0.008 55.807 56.100 -0.502 0.000 0.902 77 R CB -0.333 29.846 30.300 -0.202 0.000 1.258 77 R HN 0.970 nan 8.270 nan 0.000 0.465 78 N N 0.082 118.661 118.700 -0.201 0.000 2.900 78 N HA -0.225 4.515 4.740 0.000 0.000 0.240 78 N C 0.435 175.860 175.510 -0.141 0.000 0.953 78 N CA 1.527 54.503 53.050 -0.123 0.000 0.950 78 N CB -0.712 37.723 38.487 -0.087 0.000 1.102 78 N HN 0.659 nan 8.380 nan 0.000 0.593 79 I N 0.171 120.602 120.570 -0.232 0.000 3.534 79 I HA 0.013 4.183 4.170 0.000 0.000 0.251 79 I C 1.035 177.028 176.117 -0.207 0.000 1.136 79 I CA -0.109 61.017 61.300 -0.290 0.000 1.475 79 I CB 0.104 37.806 38.000 -0.497 0.000 1.526 79 I HN 0.154 nan 8.210 nan 0.000 0.454 80 E N 3.193 123.245 120.200 -0.247 0.000 2.373 80 E HA 0.243 4.593 4.350 0.000 0.000 0.263 80 E C -0.746 175.786 176.600 -0.114 0.000 1.073 80 E CA -0.401 55.901 56.400 -0.164 0.000 0.894 80 E CB 0.993 30.567 29.700 -0.210 0.000 1.008 80 E HN -0.046 nan 8.360 nan 0.000 0.420 81 K N 2.466 122.843 120.400 -0.038 0.000 2.378 81 K HA 0.412 4.732 4.320 0.000 0.000 0.252 81 K C -1.010 175.595 176.600 0.009 0.000 0.931 81 K CA -0.903 55.382 56.287 -0.005 0.000 0.794 81 K CB 1.681 34.191 32.500 0.017 0.000 1.181 81 K HN 0.477 nan 8.250 nan 0.000 0.425 82 I N 1.036 121.620 120.570 0.022 0.000 2.441 82 I HA 0.332 4.502 4.170 0.000 0.000 0.295 82 I C -0.064 176.060 176.117 0.012 0.000 0.994 82 I CA -0.131 61.179 61.300 0.017 0.000 1.144 82 I CB 1.909 39.923 38.000 0.023 0.000 1.314 82 I HN 0.384 nan 8.210 nan 0.000 0.445 83 S N 5.513 121.220 115.700 0.011 0.000 2.570 83 S HA 0.688 5.158 4.470 0.000 0.000 0.286 83 S C -0.486 174.114 174.600 -0.000 0.000 1.099 83 S CA -0.903 57.298 58.200 0.002 0.000 0.913 83 S CB 1.804 65.004 63.200 0.000 0.000 1.085 83 S HN 0.425 nan 8.310 nan 0.000 0.480 84 M N 1.839 121.431 119.600 -0.014 0.000 2.368 84 M HA 0.464 4.944 4.480 0.000 0.000 0.311 84 M C -0.949 175.331 176.300 -0.033 0.000 1.168 84 M CA -0.469 54.820 55.300 -0.018 0.000 1.044 84 M CB 0.528 33.114 32.600 -0.025 0.000 1.506 84 M HN 0.412 nan 8.290 nan 0.000 0.475 85 L N 1.096 122.296 121.223 -0.038 0.000 2.289 85 L HA 0.243 4.583 4.340 0.000 0.000 0.285 85 L C 1.128 177.948 176.870 -0.085 0.000 1.049 85 L CA -0.135 54.668 54.840 -0.061 0.000 0.804 85 L CB 1.209 43.236 42.059 -0.053 0.000 1.195 85 L HN 0.831 nan 8.230 nan 0.000 0.428 86 E N 2.445 122.577 120.200 -0.113 0.000 2.033 86 E HA -0.051 4.299 4.350 0.000 0.000 0.189 86 E C 0.075 176.588 176.600 -0.146 0.000 0.979 86 E CA 0.904 57.235 56.400 -0.114 0.000 0.802 86 E CB 0.592 30.218 29.700 -0.124 0.000 0.763 86 E HN 0.429 nan 8.360 nan 0.000 0.449 87 K N -0.191 120.083 120.400 -0.211 0.000 2.546 87 K HA 0.423 4.743 4.320 0.000 0.000 0.264 87 K C -1.752 174.555 176.600 -0.489 0.000 0.937 87 K CA -0.395 55.669 56.287 -0.371 0.000 0.833 87 K CB 1.554 33.773 32.500 -0.469 0.000 1.378 87 K HN 0.006 nan 8.250 nan 0.000 0.432 88 I N 3.740 123.986 120.570 -0.540 0.000 2.412 88 I HA 0.394 4.564 4.170 0.000 0.000 0.296 88 I C -1.010 174.778 176.117 -0.549 0.000 0.987 88 I CA -0.903 60.178 61.300 -0.364 0.000 1.180 88 I CB 1.107 39.011 38.000 -0.161 0.000 1.340 88 I HN 0.526 nan 8.210 nan 0.000 0.455 89 Y N 6.303 126.695 120.300 0.154 0.000 2.332 89 Y HA 0.515 5.065 4.550 0.000 0.000 0.326 89 Y C -0.125 175.994 175.900 0.366 0.000 0.978 89 Y CA -0.595 57.638 58.100 0.221 0.000 1.205 89 Y CB 1.199 39.792 38.460 0.223 0.000 1.131 89 Y HN 0.300 nan 8.280 nan 0.000 0.462 90 I N 3.202 123.998 120.570 0.377 0.000 2.437 90 I HA 0.173 4.344 4.170 0.000 0.000 0.298 90 I C 0.413 176.624 176.117 0.157 0.000 0.984 90 I CA -0.996 60.434 61.300 0.217 0.000 1.214 90 I CB 0.969 39.039 38.000 0.117 0.000 1.365 90 I HN 0.596 nan 8.210 nan 0.000 0.469 91 H N 8.483 127.339 119.070 -0.357 0.000 3.157 91 H HA 0.004 4.561 4.556 0.000 0.000 0.299 91 H C -1.557 173.669 175.328 -0.170 0.000 0.961 91 H CA -0.893 54.725 56.048 -0.716 0.000 1.428 91 H CB 1.142 30.378 29.762 -0.877 0.000 1.459 91 H HN 0.363 nan 8.280 nan 0.000 0.566 92 P HA -0.154 nan 4.420 nan 0.000 0.220 92 P C 0.721 178.118 177.300 0.162 0.000 1.144 92 P CA 1.267 64.413 63.100 0.076 0.000 0.800 92 P CB 0.208 31.933 31.700 0.042 0.000 0.772 93 R N -2.154 118.551 120.500 0.342 0.000 2.334 93 R HA 0.094 4.434 4.340 0.000 0.000 0.216 93 R C 0.574 176.943 176.300 0.115 0.000 0.905 93 R CA -0.466 55.752 56.100 0.196 0.000 1.064 93 R CB -0.302 30.095 30.300 0.162 0.000 1.046 93 R HN 0.223 nan 8.270 nan 0.000 0.508 94 Y N 2.127 122.453 120.300 0.043 0.000 2.425 94 Y HA 0.057 4.607 4.550 0.000 0.000 0.331 94 Y C -0.382 175.538 175.900 0.033 0.000 1.157 94 Y CA -0.152 57.950 58.100 0.002 0.000 1.372 94 Y CB 0.390 38.865 38.460 0.026 0.000 1.253 94 Y HN -0.074 nan 8.280 nan 0.000 0.536 95 N N 7.371 125.673 118.700 -0.662 0.000 2.621 95 N HA 0.077 4.817 4.740 0.000 0.000 0.271 95 N C -0.470 174.620 175.510 -0.700 0.000 1.181 95 N CA -0.765 51.941 53.050 -0.573 0.000 0.805 95 N CB 0.378 38.662 38.487 -0.338 0.000 1.351 95 N HN 0.853 nan 8.380 nan 0.000 0.539 96 W N 4.760 125.588 121.300 -0.788 0.000 3.114 96 W HA 0.023 4.683 4.660 0.000 0.000 0.316 96 W C 0.391 176.752 176.519 -0.263 0.000 1.221 96 W CA -0.103 56.959 57.345 -0.471 0.000 1.699 96 W CB -0.856 28.480 29.460 -0.208 0.000 0.923 96 W HN 0.595 nan 8.180 nan 0.000 0.702 97 E N 1.428 121.410 120.200 -0.363 0.000 2.986 97 E HA -0.371 3.979 4.350 0.000 0.000 0.215 97 E C 0.468 176.967 176.600 -0.168 0.000 0.977 97 E CA 2.720 58.980 56.400 -0.233 0.000 1.777 97 E CB -1.053 28.517 29.700 -0.216 0.000 1.681 97 E HN 0.756 nan 8.360 nan 0.000 0.405 98 N N -2.762 115.832 118.700 -0.176 0.000 3.395 98 N HA 0.227 4.967 4.740 0.000 0.000 0.293 98 N C -0.631 174.817 175.510 -0.104 0.000 1.489 98 N CA -0.537 52.446 53.050 -0.112 0.000 0.871 98 N CB 0.054 38.502 38.487 -0.065 0.000 1.649 98 N HN -0.014 nan 8.380 nan 0.000 0.501 99 L N -0.600 120.613 121.223 -0.016 0.000 2.912 99 L HA 0.364 4.704 4.340 0.000 0.000 0.240 99 L C -0.215 176.748 176.870 0.156 0.000 1.262 99 L CA -0.288 54.619 54.840 0.112 0.000 1.058 99 L CB -0.697 41.391 42.059 0.048 0.000 1.383 99 L HN 0.577 nan 8.230 nan 0.000 0.512 100 D N 0.959 121.398 120.400 0.064 0.000 2.372 100 D HA 0.101 4.741 4.640 0.000 0.000 0.243 100 D C 0.538 176.864 176.300 0.044 0.000 1.121 100 D CA 0.081 54.096 54.000 0.025 0.000 0.898 100 D CB 0.612 41.390 40.800 -0.036 0.000 1.202 100 D HN 0.065 nan 8.370 nan 0.000 0.428 101 R N 1.039 121.512 120.500 -0.045 0.000 3.422 101 R HA -0.199 4.141 4.340 0.000 0.000 0.267 101 R C -0.747 175.523 176.300 -0.050 0.000 1.074 101 R CA 0.653 56.640 56.100 -0.188 0.000 0.718 101 R CB -1.708 28.296 30.300 -0.494 0.000 1.157 101 R HN 0.367 nan 8.270 nan 0.000 0.440 102 D N 1.092 121.518 120.400 0.044 0.000 2.545 102 D HA 0.285 4.925 4.640 0.000 0.000 0.227 102 D C -0.204 176.067 176.300 -0.048 0.000 1.150 102 D CA 0.226 54.234 54.000 0.014 0.000 1.046 102 D CB 0.120 41.022 40.800 0.170 0.000 1.098 102 D HN 0.412 nan 8.370 nan 0.000 0.502 103 I N 0.935 121.417 120.570 -0.146 0.000 2.827 103 I HA 0.654 4.824 4.170 0.000 0.000 0.298 103 I C -1.843 174.248 176.117 -0.043 0.000 1.235 103 I CA -0.633 60.642 61.300 -0.041 0.000 1.021 103 I CB 1.798 39.816 38.000 0.029 0.000 1.259 103 I HN 0.260 nan 8.210 nan 0.000 0.427 104 A N 7.087 130.000 122.820 0.155 0.000 2.574 104 A HA 0.784 5.104 4.320 0.000 0.000 0.297 104 A C -2.118 175.717 177.584 0.419 0.000 1.062 104 A CA -0.519 51.695 52.037 0.295 0.000 0.686 104 A CB 1.776 20.844 19.000 0.115 0.000 1.285 104 A HN 0.629 nan 8.150 nan 0.000 0.403 105 L N 1.538 123.082 121.223 0.535 0.000 2.334 105 L HA 0.677 5.017 4.340 0.000 0.000 0.276 105 L C -0.502 176.665 176.870 0.495 0.000 1.014 105 L CA -0.346 54.785 54.840 0.484 0.000 0.815 105 L CB 1.937 44.219 42.059 0.371 0.000 1.268 105 L HN 0.750 nan 8.230 nan 0.000 0.428 106 M N 3.678 123.554 119.600 0.460 0.000 2.197 106 M HA 0.373 4.853 4.480 0.000 0.000 0.301 106 M C -0.771 175.614 176.300 0.142 0.000 0.987 106 M CA -0.526 54.925 55.300 0.251 0.000 0.921 106 M CB 2.334 35.018 32.600 0.140 0.000 1.569 106 M HN 0.372 nan 8.290 nan 0.000 0.431 107 K N 4.116 124.435 120.400 -0.136 0.000 2.201 107 K HA 0.578 4.899 4.320 0.000 0.000 0.278 107 K C -1.170 175.244 176.600 -0.310 0.000 1.027 107 K CA -0.432 55.500 56.287 -0.591 0.000 0.909 107 K CB 0.927 33.007 32.500 -0.700 0.000 1.062 107 K HN 0.717 nan 8.250 nan 0.000 0.465 108 L N 4.901 125.947 121.223 -0.294 0.000 2.350 108 L HA 0.195 4.535 4.340 0.000 0.000 0.275 108 L C 1.427 178.204 176.870 -0.155 0.000 1.099 108 L CA -0.422 54.323 54.840 -0.159 0.000 0.808 108 L CB 1.087 43.084 42.059 -0.103 0.000 1.149 108 L HN 0.749 nan 8.230 nan 0.000 0.442 109 K N 1.039 121.378 120.400 -0.103 0.000 2.057 109 K HA -0.126 4.194 4.320 0.000 0.000 0.207 109 K C 0.427 176.981 176.600 -0.077 0.000 1.049 109 K CA 1.421 57.657 56.287 -0.084 0.000 0.931 109 K CB 0.061 32.526 32.500 -0.059 0.000 0.714 109 K HN 0.273 nan 8.250 nan 0.000 0.440 110 K N 1.011 121.369 120.400 -0.070 0.000 2.426 110 K HA 0.265 4.585 4.320 0.000 0.000 0.254 110 K C -2.951 173.606 176.600 -0.072 0.000 0.936 110 K CA -2.574 53.674 56.287 -0.064 0.000 0.801 110 K CB 1.658 34.129 32.500 -0.048 0.000 1.139 110 K HN -0.300 nan 8.250 nan 0.000 0.424 111 P HA -0.054 nan 4.420 nan 0.000 0.265 111 P C -0.896 176.336 177.300 -0.114 0.000 1.193 111 P CA -0.468 62.571 63.100 -0.102 0.000 0.765 111 P CB 0.790 32.423 31.700 -0.112 0.000 0.823 112 V N 3.015 122.857 119.914 -0.120 0.000 2.686 112 V HA 0.570 4.691 4.120 0.000 0.000 0.295 112 V C -0.051 175.885 176.094 -0.264 0.000 1.057 112 V CA -0.596 61.638 62.300 -0.111 0.000 1.012 112 V CB 0.936 32.755 31.823 -0.007 0.000 1.006 112 V HN 0.682 nan 8.190 nan 0.000 0.477 113 A N 6.172 128.885 122.820 -0.178 0.000 2.363 113 A HA 0.665 4.985 4.320 0.000 0.000 0.270 113 A C -0.478 177.055 177.584 -0.085 0.000 1.121 113 A CA -0.351 51.556 52.037 -0.216 0.000 0.800 113 A CB 0.010 18.961 19.000 -0.082 0.000 1.052 113 A HN 0.684 nan 8.150 nan 0.000 0.493 114 F N 1.527 121.511 119.950 0.058 0.000 2.403 114 F HA 0.543 5.071 4.527 0.000 0.000 0.320 114 F C 1.302 177.156 175.800 0.091 0.000 1.176 114 F CA 0.287 58.337 58.000 0.084 0.000 1.206 114 F CB 0.967 40.022 39.000 0.092 0.000 1.235 114 F HN 0.793 nan 8.300 nan 0.000 0.565 115 S N -0.914 114.978 115.700 0.320 0.000 2.694 115 S HA 0.274 4.745 4.470 0.000 0.000 0.273 115 S C -0.219 174.411 174.600 0.051 0.000 1.180 115 S CA -0.806 57.497 58.200 0.172 0.000 0.864 115 S CB 0.869 64.182 63.200 0.188 0.000 1.198 115 S HN 0.320 nan 8.310 nan 0.000 0.499 116 D N -0.124 120.194 120.400 -0.136 0.000 2.309 116 D HA 0.114 4.754 4.640 0.000 0.000 0.212 116 D C 0.554 176.517 176.300 -0.562 0.000 0.968 116 D CA 1.459 55.205 54.000 -0.423 0.000 0.882 116 D CB -0.262 40.134 40.800 -0.674 0.000 0.918 116 D HN 0.546 nan 8.370 nan 0.000 0.503 117 Y N -0.900 119.396 120.300 -0.007 0.000 2.430 117 Y HA 0.379 4.929 4.550 0.000 0.000 0.248 117 Y C 0.499 176.403 175.900 0.006 0.000 1.108 117 Y CA -0.256 57.828 58.100 -0.027 0.000 1.264 117 Y CB 0.852 39.300 38.460 -0.020 0.000 1.172 117 Y HN -0.174 nan 8.280 nan 0.000 0.520 118 I N 0.416 121.107 120.570 0.202 0.000 2.439 118 I HA 0.365 4.535 4.170 0.000 0.000 0.285 118 I C -1.259 175.022 176.117 0.273 0.000 1.021 118 I CA -0.531 60.909 61.300 0.234 0.000 1.091 118 I CB 1.568 39.737 38.000 0.282 0.000 1.242 118 I HN 0.039 nan 8.210 nan 0.000 0.439 119 H N 7.130 126.235 119.070 0.059 0.000 3.086 119 H HA 0.383 4.939 4.556 0.000 0.000 0.353 119 H C -2.891 172.489 175.328 0.086 0.000 1.134 119 H CA -0.966 55.027 56.048 -0.092 0.000 1.248 119 H CB 2.987 32.703 29.762 -0.077 0.000 1.878 119 H HN 0.224 nan 8.280 nan 0.000 0.527 120 P HA 0.114 nan 4.420 nan 0.000 0.274 120 P C -0.639 176.729 177.300 0.113 0.000 1.237 120 P CA -0.295 62.793 63.100 -0.019 0.000 0.793 120 P CB 1.828 33.421 31.700 -0.178 0.000 0.977 121 V N 1.904 121.803 119.914 -0.025 0.000 2.966 121 V HA 0.332 4.452 4.120 0.000 0.000 0.317 121 V C -0.183 175.731 176.094 -0.299 0.000 1.070 121 V CA -0.519 61.504 62.300 -0.462 0.000 1.008 121 V CB 1.501 32.742 31.823 -0.970 0.000 1.070 121 V HN 0.704 nan 8.190 nan 0.000 0.457 122 C N 4.604 123.662 119.300 -0.403 0.000 2.398 122 C HA 0.565 5.025 4.460 0.000 0.000 0.364 122 C C 0.081 175.004 174.990 -0.113 0.000 1.219 122 C CA -0.876 57.948 59.018 -0.324 0.000 2.312 122 C CB 0.287 27.591 27.740 -0.726 0.000 2.428 122 C HN 0.731 nan 8.230 nan 0.000 0.564 123 L N 4.124 125.382 121.223 0.057 0.000 2.322 123 L HA 0.431 4.771 4.340 0.000 0.000 0.279 123 L C -1.862 175.228 176.870 0.366 0.000 1.036 123 L CA -1.387 53.566 54.840 0.189 0.000 0.807 123 L CB 1.310 43.448 42.059 0.131 0.000 1.226 123 L HN 0.476 nan 8.230 nan 0.000 0.433 124 P HA 0.083 nan 4.420 nan 0.000 0.271 124 P C -1.482 175.966 177.300 0.246 0.000 1.216 124 P CA -0.373 62.877 63.100 0.250 0.000 0.776 124 P CB 0.843 32.615 31.700 0.121 0.000 0.881 125 D N 0.714 121.168 120.400 0.090 0.000 2.387 125 D HA 0.208 4.849 4.640 0.000 0.000 0.255 125 D C 1.561 177.838 176.300 -0.038 0.000 1.081 125 D CA -0.980 53.092 54.000 0.119 0.000 0.994 125 D CB 0.863 41.699 40.800 0.060 0.000 1.127 125 D HN 0.314 nan 8.370 nan 0.000 0.513 126 R N 0.059 120.568 120.500 0.015 0.000 2.127 126 R HA -0.192 4.149 4.340 0.000 0.000 0.238 126 R C 0.993 177.097 176.300 -0.326 0.000 1.134 126 R CA 1.246 57.174 56.100 -0.287 0.000 0.975 126 R CB -0.483 29.822 30.300 0.008 0.000 0.865 126 R HN 0.385 nan 8.270 nan 0.000 0.447 127 E N 1.057 121.142 120.200 -0.192 0.000 2.072 127 E HA -0.011 4.339 4.350 0.000 0.000 0.191 127 E C 0.195 176.654 176.600 -0.235 0.000 0.985 127 E CA 1.313 57.605 56.400 -0.180 0.000 0.801 127 E CB -0.212 29.418 29.700 -0.117 0.000 0.750 127 E HN 0.245 nan 8.360 nan 0.000 0.452 128 T N 1.431 115.810 114.554 -0.292 0.000 2.829 128 T HA 0.164 4.514 4.350 0.000 0.000 0.293 128 T C 0.914 175.406 174.700 -0.347 0.000 0.970 128 T CA 0.476 62.351 62.100 -0.374 0.000 1.168 128 T CB 0.206 68.679 68.868 -0.657 0.000 0.911 128 T HN 0.218 nan 8.240 nan 0.000 0.535 129 L N 1.184 122.345 121.223 -0.104 0.000 2.208 129 L HA -0.146 4.195 4.340 0.000 0.000 0.478 129 L C 0.496 177.271 176.870 -0.158 0.000 0.724 129 L CA 0.424 55.262 54.840 -0.003 0.000 2.975 129 L CB -1.007 41.038 42.059 -0.024 0.000 0.837 129 L HN 0.537 nan 8.230 nan 0.000 0.703 130 L N 3.375 124.434 121.223 -0.273 0.000 2.382 130 L HA 0.178 4.519 4.340 0.000 0.000 0.259 130 L C 0.141 176.766 176.870 -0.408 0.000 1.291 130 L CA 0.445 55.072 54.840 -0.355 0.000 1.176 130 L CB -0.121 41.742 42.059 -0.328 0.000 1.373 130 L HN 0.163 nan 8.230 nan 0.000 0.426 131 Q N 1.623 121.087 119.800 -0.559 0.000 2.331 131 Q HA 0.488 4.828 4.340 0.000 0.000 0.272 131 Q C -0.358 175.389 176.000 -0.422 0.000 1.062 131 Q CA -0.658 54.772 55.803 -0.622 0.000 0.806 131 Q CB 2.502 30.567 28.738 -1.122 0.000 1.312 131 Q HN 0.457 nan 8.270 nan 0.000 0.431 132 A N 0.566 123.241 122.820 -0.241 0.000 2.567 132 A HA 0.412 4.733 4.320 0.000 0.000 0.240 132 A C 1.262 178.834 177.584 -0.019 0.000 1.053 132 A CA 1.494 53.464 52.037 -0.112 0.000 0.755 132 A CB -0.459 18.491 19.000 -0.084 0.000 0.978 132 A HN 1.146 nan 8.150 nan 0.000 0.507 133 G N 0.820 109.652 108.800 0.054 0.000 2.308 133 G HA2 -0.221 3.739 3.960 0.000 0.000 0.221 133 G HA3 -0.221 3.739 3.960 0.000 0.000 0.221 133 G C 0.124 175.169 174.900 0.241 0.000 1.032 133 G CA 0.226 45.410 45.100 0.141 0.000 0.623 133 G HN 0.804 nan 8.290 nan 0.000 0.506 134 Y N 2.477 122.761 120.300 -0.026 0.000 2.526 134 Y HA 0.490 5.040 4.550 0.000 0.000 0.330 134 Y C 1.235 177.143 175.900 0.012 0.000 1.156 134 Y CA -0.291 57.797 58.100 -0.019 0.000 1.419 134 Y CB 0.539 38.973 38.460 -0.045 0.000 1.250 134 Y HN 0.155 nan 8.280 nan 0.000 0.540 135 K N 2.049 122.517 120.400 0.113 0.000 2.143 135 K HA 0.626 4.946 4.320 0.000 0.000 0.272 135 K C 0.364 176.983 176.600 0.032 0.000 1.001 135 K CA -0.507 55.826 56.287 0.077 0.000 0.915 135 K CB 1.346 33.867 32.500 0.036 0.000 1.047 135 K HN 0.857 nan 8.250 nan 0.000 0.458 136 G N 1.190 109.948 108.800 -0.070 0.000 2.788 136 G HA2 0.520 4.480 3.960 0.000 0.000 0.293 136 G HA3 0.520 4.480 3.960 0.000 0.000 0.293 136 G C -1.346 173.219 174.900 -0.559 0.000 1.305 136 G CA -0.651 44.081 45.100 -0.613 0.000 1.005 136 G HN 0.521 nan 8.290 nan 0.000 0.496 137 R N -0.531 119.614 120.500 -0.592 0.000 2.534 137 R HA 0.627 4.968 4.340 0.000 0.000 0.301 137 R C -1.615 174.550 176.300 -0.226 0.000 0.961 137 R CA -0.435 55.513 56.100 -0.253 0.000 0.871 137 R CB 2.080 32.342 30.300 -0.064 0.000 1.170 137 R HN 0.319 nan 8.270 nan 0.000 0.446 138 V N 3.310 123.190 119.914 -0.056 0.000 2.604 138 V HA 0.511 4.631 4.120 0.000 0.000 0.305 138 V C -0.265 175.850 176.094 0.034 0.000 1.043 138 V CA -0.619 61.727 62.300 0.077 0.000 0.888 138 V CB 1.943 33.901 31.823 0.226 0.000 0.995 138 V HN 1.009 nan 8.190 nan 0.000 0.429 139 T N 0.588 115.156 114.554 0.023 0.000 2.906 139 T HA 0.975 5.325 4.350 0.000 0.000 0.295 139 T C -0.177 174.455 174.700 -0.113 0.000 1.061 139 T CA -0.369 61.680 62.100 -0.086 0.000 1.000 139 T CB 2.196 70.973 68.868 -0.151 0.000 1.103 139 T HN 1.458 nan 8.240 nan 0.000 0.486 140 G N -0.369 108.273 108.800 -0.263 0.000 2.325 140 G HA2 0.382 4.342 3.960 0.000 0.000 0.297 140 G HA3 0.382 4.342 3.960 0.000 0.000 0.297 140 G C -1.227 173.500 174.900 -0.287 0.000 1.448 140 G CA -0.867 44.091 45.100 -0.237 0.000 0.838 140 G HN 0.679 nan 8.290 nan 0.000 0.579 141 W N 1.215 122.541 121.300 0.042 0.000 3.102 141 W HA 0.375 5.036 4.660 0.001 0.000 0.401 141 W C 1.146 177.687 176.519 0.037 0.000 1.070 141 W CA -0.153 57.209 57.345 0.027 0.000 1.921 141 W CB 0.800 30.278 29.460 0.030 0.000 1.118 141 W HN 0.828 nan 8.180 nan 0.000 0.647 142 G N 1.525 110.445 108.800 0.200 0.000 2.683 142 G HA2 -0.035 3.925 3.960 0.000 0.000 0.260 142 G HA3 -0.035 3.925 3.960 0.000 0.000 0.260 142 G C 0.367 175.333 174.900 0.110 0.000 1.238 142 G CA -0.437 44.751 45.100 0.146 0.000 0.934 142 G HN -0.067 nan 8.290 nan 0.000 0.534 143 N N -0.594 118.157 118.700 0.086 0.000 2.441 143 N HA 0.009 4.750 4.740 0.000 0.000 0.251 143 N C 1.404 176.946 175.510 0.054 0.000 1.242 143 N CA -0.160 52.929 53.050 0.066 0.000 0.898 143 N CB 1.218 39.737 38.487 0.053 0.000 1.100 143 N HN 0.327 nan 8.380 nan 0.000 0.443 144 L N 0.343 121.593 121.223 0.046 0.000 2.492 144 L HA 0.077 4.417 4.340 0.000 0.000 0.223 144 L C 0.523 177.410 176.870 0.030 0.000 1.132 144 L CA 0.960 55.822 54.840 0.036 0.000 0.850 144 L CB -0.087 41.991 42.059 0.032 0.000 0.966 144 L HN 0.362 nan 8.230 nan 0.000 0.454 145 K N -1.020 119.397 120.400 0.029 0.000 2.556 145 K HA 0.115 4.435 4.320 0.000 0.000 0.274 145 K C 0.090 176.703 176.600 0.022 0.000 0.966 145 K CA -0.573 55.727 56.287 0.022 0.000 0.865 145 K CB 2.164 34.674 32.500 0.018 0.000 1.444 145 K HN -0.251 nan 8.250 nan 0.000 0.433 146 E N 0.639 120.848 120.200 0.015 0.000 2.333 146 E HA -0.081 4.269 4.350 0.000 0.000 0.198 146 E C 0.049 176.660 176.600 0.018 0.000 1.007 146 E CA 0.615 57.024 56.400 0.015 0.000 0.845 146 E CB 0.301 30.005 29.700 0.006 0.000 0.766 146 E HN 0.250 nan 8.360 nan 0.000 0.507 147 V N -0.662 119.256 119.914 0.007 0.000 3.133 147 V HA 0.390 4.510 4.120 0.000 0.000 0.305 147 V C 1.131 177.230 176.094 0.009 0.000 1.084 147 V CA 0.715 63.020 62.300 0.008 0.000 1.089 147 V CB 1.485 33.313 31.823 0.008 0.000 1.073 147 V HN 0.335 nan 8.190 nan 0.000 0.477 148 G N 0.790 109.597 108.800 0.011 0.000 4.470 148 G HA2 0.042 4.003 3.960 0.000 0.000 0.220 148 G HA3 0.042 4.003 3.960 0.000 0.000 0.220 148 G C -0.147 174.763 174.900 0.016 0.000 0.780 148 G CA -0.166 44.941 45.100 0.013 0.000 0.977 148 G HN 0.653 nan 8.290 nan 0.000 0.749 149 K N -0.822 119.588 120.400 0.017 0.000 6.865 149 K HA -0.140 4.181 4.320 0.000 0.000 0.761 149 K C 1.193 177.807 176.600 0.024 0.000 2.274 149 K CA 0.502 56.801 56.287 0.021 0.000 1.700 149 K CB -0.956 31.556 32.500 0.022 0.000 1.937 149 K HN 0.699 nan 8.250 nan 0.000 0.307 150 G N 2.983 111.799 108.800 0.027 0.000 2.887 150 G HA2 -0.053 3.907 3.960 0.000 0.000 0.211 150 G HA3 -0.053 3.907 3.960 0.000 0.000 0.211 150 G C 0.043 174.968 174.900 0.042 0.000 1.152 150 G CA 0.094 45.212 45.100 0.031 0.000 0.769 150 G HN 0.490 nan 8.290 nan 0.000 0.541 151 Q N 1.253 121.081 119.800 0.046 0.000 2.271 151 Q HA 0.340 4.680 4.340 0.000 0.000 0.258 151 Q C -2.411 173.628 176.000 0.066 0.000 0.936 151 Q CA -2.034 53.807 55.803 0.063 0.000 0.909 151 Q CB 2.380 31.154 28.738 0.061 0.000 1.253 151 Q HN 0.134 nan 8.270 nan 0.000 0.440 152 P HA 0.112 nan 4.420 nan 0.000 0.276 152 P C -0.306 177.050 177.300 0.092 0.000 1.252 152 P CA -0.250 62.897 63.100 0.079 0.000 0.802 152 P CB 1.351 33.097 31.700 0.077 0.000 1.035 153 S N -0.434 115.303 115.700 0.063 0.000 2.406 153 S HA 0.071 4.541 4.470 0.000 0.000 0.224 153 S C 1.097 175.731 174.600 0.056 0.000 1.030 153 S CA 0.597 58.828 58.200 0.051 0.000 0.958 153 S CB -0.320 62.899 63.200 0.032 0.000 0.811 153 S HN 0.585 nan 8.310 nan 0.000 0.489 154 V N -1.019 118.909 119.914 0.024 0.000 3.158 154 V HA 0.683 4.803 4.120 0.000 0.000 0.311 154 V C -0.495 175.543 176.094 -0.093 0.000 1.181 154 V CA -1.632 60.615 62.300 -0.087 0.000 1.054 154 V CB 1.128 32.692 31.823 -0.433 0.000 1.085 154 V HN 0.116 nan 8.190 nan 0.000 0.446 155 L N 2.549 123.600 121.223 -0.286 0.000 2.578 155 L HA 0.252 4.592 4.340 0.000 0.000 0.279 155 L C 0.274 176.908 176.870 -0.392 0.000 1.227 155 L CA 1.181 55.593 54.840 -0.713 0.000 0.900 155 L CB -0.151 41.463 42.059 -0.741 0.000 1.144 155 L HN 0.835 nan 8.230 nan 0.000 0.496 156 Q N 3.612 123.196 119.800 -0.360 0.000 2.204 156 Q HA 0.634 4.974 4.340 0.000 0.000 0.254 156 Q C -1.031 174.872 176.000 -0.162 0.000 0.981 156 Q CA -0.530 55.165 55.803 -0.179 0.000 0.897 156 Q CB 2.256 30.934 28.738 -0.100 0.000 1.273 156 Q HN 0.577 nan 8.270 nan 0.000 0.464 157 V N 0.498 120.361 119.914 -0.086 0.000 2.971 157 V HA 0.763 4.883 4.120 0.000 0.000 0.309 157 V C -1.646 174.442 176.094 -0.010 0.000 1.130 157 V CA -0.650 61.612 62.300 -0.062 0.000 0.964 157 V CB 2.455 34.233 31.823 -0.074 0.000 1.029 157 V HN 0.510 nan 8.190 nan 0.000 0.427 158 V N 5.647 125.569 119.914 0.012 0.000 2.891 158 V HA 0.631 4.751 4.120 0.000 0.000 0.304 158 V C -1.390 174.737 176.094 0.055 0.000 1.171 158 V CA -0.678 61.654 62.300 0.053 0.000 0.943 158 V CB 2.663 34.535 31.823 0.083 0.000 1.037 158 V HN 0.985 nan 8.190 nan 0.000 0.427 159 N N 5.920 124.669 118.700 0.082 0.000 2.421 159 N HA 0.714 5.455 4.740 0.000 0.000 0.285 159 N C -1.156 174.404 175.510 0.085 0.000 1.027 159 N CA -0.172 52.916 53.050 0.063 0.000 0.918 159 N CB 1.913 40.449 38.487 0.082 0.000 1.152 159 N HN 0.589 nan 8.380 nan 0.000 0.485 160 L N 2.600 123.834 121.223 0.018 0.000 2.422 160 L HA 0.567 4.907 4.340 0.000 0.000 0.264 160 L C -2.428 174.414 176.870 -0.046 0.000 0.984 160 L CA -1.898 52.897 54.840 -0.076 0.000 0.819 160 L CB 3.189 45.284 42.059 0.060 0.000 1.330 160 L HN 0.259 nan 8.230 nan 0.000 0.410 161 P HA 0.292 nan 4.420 nan 0.000 0.290 161 P C -0.457 176.847 177.300 0.006 0.000 1.276 161 P CA -0.357 62.696 63.100 -0.077 0.000 0.808 161 P CB 1.335 32.936 31.700 -0.166 0.000 0.966 162 I N 2.325 122.932 120.570 0.062 0.000 2.752 162 I HA 0.033 4.204 4.170 0.000 0.000 0.287 162 I C 0.665 176.766 176.117 -0.027 0.000 1.188 162 I CA 0.059 61.364 61.300 0.007 0.000 1.427 162 I CB 0.477 38.425 38.000 -0.086 0.000 1.365 162 I HN 0.077 nan 8.210 nan 0.000 0.585 163 V N 5.216 125.103 119.914 -0.044 0.000 2.630 163 V HA 0.182 4.302 4.120 0.000 0.000 0.305 163 V C -0.162 175.863 176.094 -0.116 0.000 1.046 163 V CA -0.916 61.307 62.300 -0.129 0.000 0.934 163 V CB 1.694 33.322 31.823 -0.326 0.000 1.003 163 V HN 0.641 nan 8.190 nan 0.000 0.451 164 E N 2.713 122.841 120.200 -0.119 0.000 2.465 164 E HA 0.073 4.424 4.350 0.000 0.000 0.260 164 E C 1.065 177.612 176.600 -0.089 0.000 0.980 164 E CA 0.146 56.494 56.400 -0.088 0.000 0.927 164 E CB 0.284 29.942 29.700 -0.070 0.000 0.934 164 E HN 0.395 nan 8.360 nan 0.000 0.459 165 R N 3.791 124.259 120.500 -0.053 0.000 2.103 165 R HA -0.154 4.186 4.340 0.000 0.000 0.242 165 R C -0.778 175.500 176.300 -0.037 0.000 1.142 165 R CA 1.536 57.616 56.100 -0.034 0.000 0.960 165 R CB -1.260 29.032 30.300 -0.014 0.000 0.858 165 R HN 0.479 nan 8.270 nan 0.000 0.439 166 P HA -0.128 nan 4.420 nan 0.000 0.215 166 P C 1.436 178.721 177.300 -0.025 0.000 1.153 166 P CA 1.104 64.190 63.100 -0.023 0.000 0.853 166 P CB 0.024 31.712 31.700 -0.020 0.000 0.788 167 V N -0.727 119.155 119.914 -0.054 0.000 2.343 167 V HA -0.280 3.840 4.120 0.000 0.000 0.247 167 V C 2.622 178.671 176.094 -0.074 0.000 1.051 167 V CA 2.001 64.261 62.300 -0.066 0.000 1.036 167 V CB -1.482 30.259 31.823 -0.135 0.000 0.654 167 V HN 0.271 nan 8.190 nan 0.000 0.451 168 c N 0.011 118.535 118.600 -0.126 0.000 2.440 168 c HA -0.102 4.468 4.570 0.000 0.000 0.278 168 c C 2.830 176.959 174.090 0.066 0.000 1.295 168 c CA 1.007 57.313 56.329 -0.037 0.000 1.738 168 c CB -0.969 41.526 42.510 -0.024 0.000 1.987 168 c HN 0.547 nan 8.230 nan 0.000 0.492 169 K N 0.322 120.734 120.400 0.020 0.000 2.057 169 K HA -0.119 4.201 4.320 0.000 0.000 0.207 169 K C 1.498 178.123 176.600 0.042 0.000 1.049 169 K CA 1.717 58.016 56.287 0.020 0.000 0.931 169 K CB -0.253 32.246 32.500 -0.001 0.000 0.714 169 K HN 0.541 nan 8.250 nan 0.000 0.440 170 D N 0.299 120.727 120.400 0.046 0.000 2.269 170 D HA -0.084 4.556 4.640 0.000 0.000 0.208 170 D C 1.811 178.161 176.300 0.082 0.000 0.963 170 D CA 1.056 55.089 54.000 0.055 0.000 0.864 170 D CB 0.021 40.849 40.800 0.047 0.000 0.936 170 D HN 0.185 nan 8.370 nan 0.000 0.505 171 S N -0.950 114.825 115.700 0.124 0.000 2.561 171 S HA 0.001 4.471 4.470 0.000 0.000 0.225 171 S C 0.908 175.588 174.600 0.133 0.000 0.977 171 S CA 0.179 58.474 58.200 0.157 0.000 0.926 171 S CB 0.208 63.583 63.200 0.292 0.000 0.769 171 S HN 0.116 nan 8.310 nan 0.000 0.533 172 T N 0.574 115.205 114.554 0.129 0.000 2.853 172 T HA 0.465 4.816 4.350 0.000 0.000 0.311 172 T C 0.426 175.183 174.700 0.094 0.000 1.307 172 T CA -0.825 61.353 62.100 0.131 0.000 1.019 172 T CB 1.624 70.632 68.868 0.234 0.000 1.264 172 T HN 0.335 nan 8.240 nan 0.000 0.497 173 R N 2.169 122.726 120.500 0.096 0.000 2.236 173 R HA 0.254 4.594 4.340 0.000 0.000 0.208 173 R C 0.843 177.183 176.300 0.068 0.000 1.036 173 R CA 0.235 56.379 56.100 0.073 0.000 1.001 173 R CB -0.224 30.121 30.300 0.076 0.000 0.896 173 R HN 0.382 nan 8.270 nan 0.000 0.464 174 I N 2.991 123.617 120.570 0.094 0.000 2.648 174 I HA 0.064 4.234 4.170 0.000 0.000 0.284 174 I C 0.183 176.272 176.117 -0.046 0.000 1.153 174 I CA -0.397 60.939 61.300 0.059 0.000 1.426 174 I CB 0.476 38.545 38.000 0.115 0.000 1.381 174 I HN 0.092 nan 8.210 nan 0.000 0.571 175 R N 5.858 126.329 120.500 -0.048 0.000 2.347 175 R HA 0.335 4.675 4.340 0.000 0.000 0.304 175 R C -0.237 175.982 176.300 -0.136 0.000 1.072 175 R CA -0.041 56.016 56.100 -0.071 0.000 0.980 175 R CB -0.006 30.266 30.300 -0.046 0.000 0.986 175 R HN 0.431 nan 8.270 nan 0.000 0.448 176 I N 3.541 124.027 120.570 -0.141 0.000 2.291 176 I HA 0.111 4.282 4.170 0.000 0.000 0.292 176 I C 0.915 176.981 176.117 -0.086 0.000 1.064 176 I CA -0.429 60.770 61.300 -0.168 0.000 1.269 176 I CB 0.636 38.550 38.000 -0.143 0.000 1.418 176 I HN 0.674 nan 8.210 nan 0.000 0.485 177 T N 0.271 114.780 114.554 -0.075 0.000 2.788 177 T HA 0.136 4.486 4.350 0.000 0.000 0.280 177 T C 0.862 175.553 174.700 -0.014 0.000 0.984 177 T CA -0.608 61.467 62.100 -0.042 0.000 0.972 177 T CB 1.181 70.023 68.868 -0.044 0.000 1.039 177 T HN 0.429 nan 8.240 nan 0.000 0.530 178 D N 0.380 120.768 120.400 -0.020 0.000 2.264 178 D HA -0.056 4.584 4.640 0.000 0.000 0.208 178 D C 1.317 177.606 176.300 -0.018 0.000 0.966 178 D CA 0.779 54.767 54.000 -0.021 0.000 0.864 178 D CB -0.232 40.541 40.800 -0.046 0.000 0.933 178 D HN 0.511 nan 8.370 nan 0.000 0.499 179 N N -0.056 118.641 118.700 -0.004 0.000 2.370 179 N HA 0.064 4.805 4.740 0.000 0.000 0.198 179 N C 0.279 175.874 175.510 0.141 0.000 1.156 179 N CA 0.278 53.349 53.050 0.036 0.000 0.839 179 N CB 0.475 38.947 38.487 -0.025 0.000 0.989 179 N HN 0.302 nan 8.380 nan 0.000 0.468 180 M N -0.013 119.679 119.600 0.153 0.000 2.658 180 M HA 0.510 4.990 4.480 0.000 0.000 0.295 180 M C -1.218 175.245 176.300 0.272 0.000 1.248 180 M CA -1.072 54.313 55.300 0.142 0.000 0.843 180 M CB 2.613 35.209 32.600 -0.007 0.000 1.749 180 M HN -0.052 nan 8.290 nan 0.000 0.464 181 F N -0.993 119.021 119.950 0.107 0.000 2.668 181 F HA 0.851 5.378 4.527 0.000 0.000 0.309 181 F C -1.783 174.080 175.800 0.105 0.000 1.117 181 F CA -1.306 56.722 58.000 0.047 0.000 0.951 181 F CB 0.786 39.749 39.000 -0.061 0.000 1.323 181 F HN 0.618 nan 8.300 nan 0.000 0.451 182 c N 1.748 120.524 118.600 0.294 0.000 2.595 182 c HA 1.034 5.604 4.570 0.000 0.000 0.338 182 c C -0.089 174.133 174.090 0.219 0.000 1.219 182 c CA -0.359 56.122 56.329 0.253 0.000 1.811 182 c CB 0.973 43.615 42.510 0.220 0.000 2.313 182 c HN 1.214 nan 8.230 nan 0.000 0.499 183 A N 0.489 123.449 122.820 0.232 0.000 2.517 183 A HA 0.721 5.042 4.320 0.000 0.000 0.297 183 A C -1.656 176.080 177.584 0.253 0.000 1.050 183 A CA -0.385 51.742 52.037 0.151 0.000 0.694 183 A CB 0.508 19.493 19.000 -0.024 0.000 1.277 183 A HN 0.725 nan 8.150 nan 0.000 0.400 184 Y N 1.156 121.589 120.300 0.222 0.000 2.301 184 Y HA 0.329 4.880 4.550 0.000 0.000 0.328 184 Y C 1.491 177.526 175.900 0.225 0.000 1.242 184 Y CA 0.074 58.288 58.100 0.191 0.000 1.323 184 Y CB 1.311 39.834 38.460 0.107 0.000 1.266 184 Y HN 0.740 nan 8.280 nan 0.000 0.527 185 K N 1.026 121.669 120.400 0.405 0.000 2.400 185 K HA 0.043 4.363 4.320 0.000 0.000 0.194 185 K C 0.068 176.772 176.600 0.172 0.000 1.033 185 K CA 0.062 56.534 56.287 0.308 0.000 1.021 185 K CB 0.062 32.722 32.500 0.266 0.000 0.808 185 K HN 0.588 nan 8.250 nan 0.000 0.505 186 K N 1.233 121.435 120.400 -0.330 0.000 2.355 186 K HA -0.279 4.041 4.320 0.000 0.000 0.431 186 K C 0.132 176.504 176.600 -0.380 0.000 1.858 186 K CA 1.335 57.325 56.287 -0.494 0.000 1.425 186 K CB -0.016 31.884 32.500 -1.001 0.000 1.203 186 K HN 0.383 nan 8.250 nan 0.000 0.676 187 R N -0.711 119.704 120.500 -0.140 0.000 3.006 187 R HA 0.779 5.120 4.340 0.000 0.000 0.261 187 R C -0.479 175.955 176.300 0.224 0.000 1.113 187 R CA -0.733 55.443 56.100 0.126 0.000 0.973 187 R CB 1.362 31.691 30.300 0.048 0.000 1.341 187 R HN 0.933 nan 8.270 nan 0.000 0.437 188 G N 0.131 109.036 108.800 0.175 0.000 2.335 188 G HA2 0.314 4.274 3.960 0.000 0.000 0.592 188 G HA3 0.314 4.274 3.960 0.000 0.000 0.592 188 G C -2.078 172.901 174.900 0.132 0.000 1.442 188 G CA -0.073 45.117 45.100 0.150 0.000 0.976 188 G HN 0.852 nan 8.290 nan 0.000 0.652 189 D N -1.030 119.433 120.400 0.104 0.000 2.807 189 D HA 0.713 5.353 4.640 0.000 0.000 0.279 189 D C 0.213 176.565 176.300 0.087 0.000 1.247 189 D CA 0.694 54.751 54.000 0.095 0.000 0.749 189 D CB 1.145 41.963 40.800 0.030 0.000 1.264 189 D HN 1.361 nan 8.370 nan 0.000 0.421 190 A N 0.088 122.961 122.820 0.089 0.000 2.272 190 A HA 0.763 5.083 4.320 0.000 0.000 0.275 190 A C 0.038 177.647 177.584 0.042 0.000 1.096 190 A CA -0.071 52.014 52.037 0.079 0.000 0.822 190 A CB 0.718 19.768 19.000 0.083 0.000 1.088 190 A HN 0.744 nan 8.150 nan 0.000 0.495 191 c N -1.234 117.400 118.600 0.056 0.000 3.276 191 c HA 0.567 5.137 4.570 0.000 0.000 0.370 191 c C -0.356 173.781 174.090 0.077 0.000 1.624 191 c CA -0.436 55.925 56.329 0.053 0.000 1.179 191 c CB 0.896 43.433 42.510 0.045 0.000 1.909 191 c HN 1.072 nan 8.230 nan 0.000 0.434 192 E N 0.368 120.613 120.200 0.075 0.000 2.905 192 E HA 0.354 4.704 4.350 0.000 0.000 0.240 192 E C 0.906 177.562 176.600 0.094 0.000 0.990 192 E CA 2.066 58.517 56.400 0.084 0.000 0.954 192 E CB -0.502 29.237 29.700 0.065 0.000 0.908 192 E HN 1.473 nan 8.360 nan 0.000 0.532 193 G N 4.360 113.225 108.800 0.108 0.000 2.231 193 G HA2 -0.218 3.742 3.960 0.000 0.000 0.206 193 G HA3 -0.218 3.742 3.960 0.000 0.000 0.206 193 G C 0.709 175.698 174.900 0.150 0.000 0.996 193 G CA 0.165 45.339 45.100 0.122 0.000 0.645 193 G HN 0.583 nan 8.290 nan 0.000 0.498 194 D N 1.010 121.491 120.400 0.135 0.000 2.346 194 D HA 0.388 5.028 4.640 0.000 0.000 0.206 194 D C 1.781 178.162 176.300 0.135 0.000 1.001 194 D CA 0.848 54.929 54.000 0.135 0.000 0.871 194 D CB 0.153 41.020 40.800 0.112 0.000 0.943 194 D HN 0.799 nan 8.370 nan 0.000 0.518 195 A N 0.048 122.947 122.820 0.133 0.000 2.561 195 A HA 0.378 4.698 4.320 0.000 0.000 0.234 195 A C 1.607 179.236 177.584 0.075 0.000 1.055 195 A CA 1.001 53.116 52.037 0.130 0.000 0.756 195 A CB -0.001 19.114 19.000 0.192 0.000 0.986 195 A HN 0.365 nan 8.150 nan 0.000 0.505 196 G N 1.071 109.916 108.800 0.076 0.000 2.225 196 G HA2 -0.018 3.942 3.960 0.000 0.000 0.254 196 G HA3 -0.018 3.942 3.960 0.000 0.000 0.254 196 G C 1.006 175.994 174.900 0.148 0.000 0.988 196 G CA 0.596 45.742 45.100 0.077 0.000 0.625 196 G HN 2.026 nan 8.290 nan 0.000 0.527 197 G N 0.762 109.664 108.800 0.170 0.000 2.634 197 G HA2 0.591 4.551 3.960 0.000 0.000 0.255 197 G HA3 0.591 4.551 3.960 0.000 0.000 0.255 197 G C -1.961 173.088 174.900 0.248 0.000 1.205 197 G CA -0.209 45.011 45.100 0.201 0.000 0.884 197 G HN 0.371 nan 8.290 nan 0.000 0.549 198 P HA 0.326 nan 4.420 nan 0.000 0.290 198 P C -1.476 176.023 177.300 0.332 0.000 1.275 198 P CA -0.590 62.683 63.100 0.288 0.000 0.841 198 P CB 1.642 33.488 31.700 0.243 0.000 1.042 199 F N 4.609 124.689 119.950 0.217 0.000 2.375 199 F HA 0.413 4.940 4.527 0.000 0.000 0.361 199 F C -0.650 175.251 175.800 0.169 0.000 1.117 199 F CA -0.677 57.424 58.000 0.169 0.000 1.037 199 F CB 0.770 39.828 39.000 0.097 0.000 1.192 199 F HN 0.180 nan 8.300 nan 0.000 0.452 200 V N 4.289 124.141 119.914 -0.104 0.000 3.019 200 V HA 0.746 4.866 4.120 0.000 0.000 0.317 200 V C -0.663 175.463 176.094 0.053 0.000 1.094 200 V CA -0.965 61.380 62.300 0.074 0.000 1.000 200 V CB 2.073 34.006 31.823 0.183 0.000 1.060 200 V HN 0.848 nan 8.190 nan 0.000 0.443 201 M N 1.896 121.629 119.600 0.222 0.000 2.531 201 M HA 0.537 5.017 4.480 0.000 0.000 0.286 201 M C -0.972 175.309 176.300 -0.032 0.000 1.232 201 M CA -0.550 54.815 55.300 0.107 0.000 0.877 201 M CB 2.827 35.464 32.600 0.062 0.000 1.726 201 M HN 0.767 nan 8.290 nan 0.000 0.463 202 K N 0.785 120.928 120.400 -0.429 0.000 2.183 202 K HA 0.452 4.772 4.320 0.000 0.000 0.274 202 K C 0.099 176.505 176.600 -0.324 0.000 1.009 202 K CA -0.166 55.681 56.287 -0.733 0.000 0.888 202 K CB 1.788 33.508 32.500 -1.300 0.000 1.078 202 K HN 0.736 nan 8.250 nan 0.000 0.459 203 S N 3.172 118.774 115.700 -0.163 0.000 2.215 203 S HA -0.123 4.347 4.470 0.000 0.000 0.153 203 S C 0.724 175.251 174.600 -0.122 0.000 1.352 203 S CA 1.031 59.173 58.200 -0.096 0.000 2.310 203 S CB -0.407 62.820 63.200 0.044 0.000 0.348 203 S HN 1.025 nan 8.310 nan 0.000 0.354 204 N N 1.003 119.705 118.700 0.003 0.000 2.048 204 N HA -0.394 4.347 4.740 0.000 0.000 0.229 204 N C 0.259 175.767 175.510 -0.003 0.000 1.384 204 N CA 1.257 54.317 53.050 0.017 0.000 0.812 204 N CB -1.439 37.084 38.487 0.059 0.000 1.303 204 N HN 0.683 nan 8.380 nan 0.000 0.639 205 N N -0.759 117.915 118.700 -0.043 0.000 2.753 205 N HA -0.199 4.542 4.740 0.000 0.000 0.251 205 N C -0.977 174.459 175.510 -0.124 0.000 1.097 205 N CA 1.444 54.437 53.050 -0.096 0.000 0.786 205 N CB -0.603 37.852 38.487 -0.053 0.000 1.137 205 N HN 0.575 nan 8.380 nan 0.000 0.566 206 R N -0.804 119.649 120.500 -0.078 0.000 2.598 206 R HA 0.379 4.719 4.340 0.000 0.000 0.279 206 R C -0.448 175.732 176.300 -0.199 0.000 0.984 206 R CA -0.538 55.499 56.100 -0.105 0.000 0.999 206 R CB 0.585 30.800 30.300 -0.143 0.000 1.114 206 R HN 0.108 nan 8.270 nan 0.000 0.493 207 W N 1.390 122.592 121.300 -0.163 0.000 2.315 207 W HA 0.272 4.932 4.660 0.000 0.000 0.316 207 W C -0.412 175.838 176.519 -0.449 0.000 1.211 207 W CA 0.032 57.256 57.345 -0.201 0.000 1.201 207 W CB 0.482 29.805 29.460 -0.229 0.000 1.184 207 W HN 0.398 nan 8.180 nan 0.000 0.544 208 Y N 1.286 121.589 120.300 0.004 0.000 2.409 208 Y HA 0.209 4.759 4.550 0.000 0.000 0.343 208 Y C 0.158 176.056 175.900 -0.004 0.000 0.973 208 Y CA -1.304 56.774 58.100 -0.037 0.000 1.064 208 Y CB 1.845 40.296 38.460 -0.016 0.000 1.207 208 Y HN 0.298 nan 8.280 nan 0.000 0.452 209 Q N 3.646 123.512 119.800 0.111 0.000 2.361 209 Q HA 0.188 4.528 4.340 0.000 0.000 0.250 209 Q C 0.054 176.207 176.000 0.255 0.000 1.023 209 Q CA -0.369 55.522 55.803 0.147 0.000 0.915 209 Q CB 0.635 29.421 28.738 0.080 0.000 1.238 209 Q HN 0.777 nan 8.270 nan 0.000 0.451 210 M N 1.890 121.690 119.600 0.333 0.000 2.435 210 M HA 0.260 4.740 4.480 0.000 0.000 0.265 210 M C 0.744 177.280 176.300 0.393 0.000 1.104 210 M CA 0.556 56.035 55.300 0.299 0.000 1.140 210 M CB 0.086 32.820 32.600 0.224 0.000 1.372 210 M HN 0.568 nan 8.290 nan 0.000 0.456 211 G N 0.040 109.150 108.800 0.517 0.000 2.708 211 G HA2 0.725 4.686 3.960 0.000 0.000 0.289 211 G HA3 0.725 4.686 3.960 0.000 0.000 0.289 211 G C -1.514 173.627 174.900 0.401 0.000 1.416 211 G CA -0.620 44.753 45.100 0.455 0.000 0.829 211 G HN 0.122 nan 8.290 nan 0.000 0.480 212 I N 0.593 121.356 120.570 0.321 0.000 2.466 212 I HA 0.270 4.441 4.170 0.000 0.000 0.289 212 I C -0.007 176.260 176.117 0.250 0.000 1.026 212 I CA -1.043 60.429 61.300 0.286 0.000 1.078 212 I CB 2.313 40.437 38.000 0.206 0.000 1.249 212 I HN 0.133 nan 8.210 nan 0.000 0.429 213 V N 5.248 125.311 119.914 0.248 0.000 2.509 213 V HA -0.046 4.074 4.120 0.000 0.000 0.297 213 V C 0.875 176.980 176.094 0.019 0.000 1.014 213 V CA 0.784 63.086 62.300 0.005 0.000 1.127 213 V CB 0.872 32.759 31.823 0.106 0.000 0.925 213 V HN 0.972 nan 8.190 nan 0.000 0.480 214 S N 5.207 120.865 115.700 -0.069 0.000 2.826 214 S HA 0.367 4.837 4.470 0.000 0.000 0.193 214 S C -0.012 174.808 174.600 0.367 0.000 0.838 214 S CA 0.322 58.660 58.200 0.231 0.000 0.844 214 S CB 0.478 63.838 63.200 0.267 0.000 0.816 214 S HN 0.911 nan 8.310 nan 0.000 0.626 215 W N -0.254 120.997 121.300 -0.080 0.000 2.799 215 W HA 0.593 5.254 4.660 0.001 0.000 0.416 215 W C -0.934 175.421 176.519 -0.273 0.000 1.108 215 W CA -0.412 56.862 57.345 -0.117 0.000 1.169 215 W CB 0.266 29.667 29.460 -0.099 0.000 1.471 215 W HN 0.615 nan 8.180 nan 0.000 0.586 216 G N 0.500 108.998 108.800 -0.504 0.000 2.673 216 G HA2 0.475 4.436 3.960 0.000 0.000 0.292 216 G HA3 0.475 4.436 3.960 0.000 0.000 0.292 216 G C -1.656 172.887 174.900 -0.596 0.000 1.450 216 G CA -0.841 43.644 45.100 -1.025 0.000 0.837 216 G HN 0.470 nan 8.290 nan 0.000 0.505 220 c N 0.713 119.284 118.600 -0.049 0.000 2.814 220 c HA 0.778 5.348 4.570 0.000 0.000 0.242 220 c C 0.425 174.487 174.090 -0.047 0.000 1.704 220 c CA -0.393 55.908 56.329 -0.046 0.000 1.608 220 c CB -1.724 40.781 42.510 -0.009 0.000 2.939 220 c HN 0.556 nan 8.230 nan 0.000 0.512 221 R N 0.228 120.662 120.500 -0.112 0.000 3.197 221 R HA 0.133 4.474 4.340 0.000 0.000 0.261 221 R C -2.087 174.125 176.300 -0.147 0.000 1.015 221 R CA -0.735 55.300 56.100 -0.107 0.000 0.949 221 R CB 0.695 30.934 30.300 -0.102 0.000 1.256 221 R HN 0.152 nan 8.270 nan 0.000 0.514 222 D N 0.615 120.952 120.400 -0.104 0.000 2.458 222 D HA 0.211 4.851 4.640 0.000 0.000 0.243 222 D C 1.382 177.598 176.300 -0.140 0.000 1.146 222 D CA 2.119 56.056 54.000 -0.106 0.000 0.877 222 D CB 0.921 41.690 40.800 -0.052 0.000 1.176 222 D HN 0.764 nan 8.370 nan 0.000 0.461 223 G N 1.638 110.323 108.800 -0.192 0.000 2.179 223 G HA2 -0.252 3.708 3.960 0.000 0.000 0.260 223 G HA3 -0.252 3.708 3.960 0.000 0.000 0.260 223 G C 0.383 175.109 174.900 -0.290 0.000 0.977 223 G CA 0.226 45.231 45.100 -0.157 0.000 0.641 223 G HN 0.423 nan 8.290 nan 0.000 0.533 224 K N -0.586 119.509 120.400 -0.509 0.000 2.267 224 K HA 0.771 5.091 4.320 0.000 0.000 0.246 224 K C -0.730 175.340 176.600 -0.882 0.000 0.954 224 K CA -0.614 55.383 56.287 -0.484 0.000 0.824 224 K CB 1.697 34.017 32.500 -0.300 0.000 1.167 224 K HN 0.206 nan 8.250 nan 0.000 0.431 225 Y N -1.514 118.677 120.300 -0.183 0.000 2.665 225 Y HA 0.503 5.053 4.550 0.000 0.000 0.336 225 Y C 0.797 176.451 175.900 -0.411 0.000 1.085 225 Y CA -1.165 56.834 58.100 -0.168 0.000 1.096 225 Y CB 1.608 40.051 38.460 -0.028 0.000 1.301 225 Y HN 0.658 nan 8.280 nan 0.000 0.493 226 G N 0.596 109.353 108.800 -0.072 0.000 2.377 226 G HA2 0.518 4.478 3.960 0.000 0.000 0.299 226 G HA3 0.518 4.478 3.960 0.000 0.000 0.299 226 G C -1.363 173.396 174.900 -0.235 0.000 1.150 226 G CA -0.472 44.444 45.100 -0.307 0.000 0.847 226 G HN 0.424 nan 8.290 nan 0.000 0.501 227 F N 0.900 120.583 119.950 -0.445 0.000 2.408 227 F HA 0.445 4.972 4.527 0.000 0.000 0.344 227 F C -0.399 175.024 175.800 -0.629 0.000 1.112 227 F CA -0.766 56.998 58.000 -0.394 0.000 1.096 227 F CB 1.576 40.344 39.000 -0.387 0.000 1.129 227 F HN 0.286 nan 8.300 nan 0.000 0.486 228 Y N 0.287 120.418 120.300 -0.283 0.000 2.462 228 Y HA 0.302 4.853 4.550 0.000 0.000 0.346 228 Y C 0.178 175.833 175.900 -0.408 0.000 0.976 228 Y CA -1.250 56.555 58.100 -0.491 0.000 1.044 228 Y CB 1.992 39.753 38.460 -1.164 0.000 1.230 228 Y HN 0.412 nan 8.280 nan 0.000 0.455 229 T N 2.779 117.326 114.554 -0.012 0.000 2.851 229 T HA -0.008 4.342 4.350 0.000 0.000 0.298 229 T C -0.237 174.586 174.700 0.204 0.000 0.977 229 T CA -0.186 61.972 62.100 0.095 0.000 1.126 229 T CB -0.131 68.814 68.868 0.128 0.000 0.916 229 T HN 0.451 nan 8.240 nan 0.000 0.529 230 H N 4.509 123.704 119.070 0.208 0.000 3.157 230 H HA 0.147 4.704 4.556 0.000 0.000 0.260 230 H C 1.063 176.552 175.328 0.269 0.000 1.232 230 H CA -0.466 55.797 56.048 0.358 0.000 1.488 230 H CB -0.042 29.903 29.762 0.306 0.000 1.548 230 H HN 0.390 nan 8.280 nan 0.000 0.487 231 V N 6.009 126.184 119.914 0.436 0.000 2.287 231 V HA -0.305 3.816 4.120 0.000 0.000 0.248 231 V C 2.248 178.560 176.094 0.363 0.000 1.053 231 V CA 1.976 64.491 62.300 0.357 0.000 1.027 231 V CB -0.913 31.096 31.823 0.310 0.000 0.646 231 V HN 0.615 nan 8.190 nan 0.000 0.447 232 F N 1.474 121.630 119.950 0.343 0.000 2.095 232 F HA -0.210 4.318 4.527 0.000 0.000 0.298 232 F C 2.520 178.431 175.800 0.186 0.000 1.104 232 F CA 1.827 59.976 58.000 0.250 0.000 1.232 232 F CB -0.344 38.801 39.000 0.242 0.000 0.987 232 F HN -0.024 nan 8.300 nan 0.000 0.475 233 R N -0.096 120.435 120.500 0.052 0.000 2.285 233 R HA -0.001 4.339 4.340 0.000 0.000 0.213 233 R C 1.299 177.530 176.300 -0.115 0.000 1.068 233 R CA 0.909 56.882 56.100 -0.212 0.000 1.004 233 R CB -0.241 29.883 30.300 -0.294 0.000 0.873 233 R HN 0.375 nan 8.270 nan 0.000 0.467 234 L N -0.357 120.877 121.223 0.017 0.000 2.959 234 L HA 0.160 4.500 4.340 0.000 0.000 0.259 234 L C 1.803 178.777 176.870 0.174 0.000 1.185 234 L CA -0.095 54.824 54.840 0.132 0.000 0.998 234 L CB 0.245 42.420 42.059 0.193 0.000 1.337 234 L HN -0.026 nan 8.230 nan 0.000 0.555 235 K N 1.092 121.497 120.400 0.008 0.000 2.147 235 K HA -0.236 4.084 4.320 0.000 0.000 0.205 235 K C 2.152 178.743 176.600 -0.015 0.000 1.049 235 K CA 1.316 57.599 56.287 -0.006 0.000 0.936 235 K CB 0.256 32.691 32.500 -0.108 0.000 0.722 235 K HN -0.019 nan 8.250 nan 0.000 0.446 236 K N 0.478 120.861 120.400 -0.028 0.000 2.063 236 K HA -0.207 4.113 4.320 0.000 0.000 0.208 236 K C 1.669 178.287 176.600 0.030 0.000 1.048 236 K CA 1.763 58.041 56.287 -0.015 0.000 0.928 236 K CB -0.746 31.748 32.500 -0.010 0.000 0.713 236 K HN 0.381 nan 8.250 nan 0.000 0.442 237 W N 1.001 122.274 121.300 -0.045 0.000 2.355 237 W HA -0.080 4.580 4.660 0.000 0.000 0.309 237 W C 1.595 178.063 176.519 -0.085 0.000 1.206 237 W CA 1.892 59.200 57.345 -0.061 0.000 1.284 237 W CB -0.305 29.143 29.460 -0.019 0.000 1.145 237 W HN 0.067 nan 8.180 nan 0.000 0.502 238 I N 0.589 121.055 120.570 -0.174 0.000 2.151 238 I HA -0.413 3.757 4.170 0.000 0.000 0.243 238 I C 2.760 178.571 176.117 -0.510 0.000 1.080 238 I CA 2.097 63.118 61.300 -0.466 0.000 1.339 238 I CB -0.875 37.040 38.000 -0.143 0.000 1.039 238 I HN 0.202 nan 8.210 nan 0.000 0.409 239 Q N 1.539 121.153 119.800 -0.309 0.000 2.050 239 Q HA -0.287 4.053 4.340 0.000 0.000 0.202 239 Q C 2.291 178.102 176.000 -0.315 0.000 0.980 239 Q CA 1.972 57.613 55.803 -0.271 0.000 0.840 239 Q CB -0.075 28.568 28.738 -0.159 0.000 0.898 239 Q HN 0.421 nan 8.270 nan 0.000 0.424 240 K N -0.208 120.004 120.400 -0.314 0.000 2.032 240 K HA -0.146 4.175 4.320 0.000 0.000 0.209 240 K C 1.979 178.345 176.600 -0.391 0.000 1.048 240 K CA 1.606 57.716 56.287 -0.295 0.000 0.927 240 K CB -0.088 32.282 32.500 -0.218 0.000 0.712 240 K HN 0.129 nan 8.250 nan 0.000 0.441 241 V N 1.787 121.353 119.914 -0.581 0.000 2.295 241 V HA -0.268 3.853 4.120 0.000 0.000 0.246 241 V C 2.375 178.205 176.094 -0.440 0.000 1.049 241 V CA 1.884 63.861 62.300 -0.539 0.000 1.024 241 V CB -0.340 30.938 31.823 -0.907 0.000 0.648 241 V HN 0.341 nan 8.190 nan 0.000 0.447 242 I N 1.417 121.620 120.570 -0.611 0.000 2.179 242 I HA -0.229 3.941 4.170 0.000 0.000 0.242 242 I C 2.311 178.317 176.117 -0.184 0.000 1.088 242 I CA 2.016 63.002 61.300 -0.524 0.000 1.357 242 I CB -0.650 36.924 38.000 -0.710 0.000 1.051 242 I HN 0.518 nan 8.210 nan 0.000 0.409 243 D N 0.187 120.453 120.400 -0.223 0.000 2.348 243 D HA -0.256 4.384 4.640 0.000 0.000 0.216 243 D C 1.914 178.094 176.300 -0.200 0.000 0.970 243 D CA 0.856 54.763 54.000 -0.154 0.000 0.889 243 D CB -0.374 40.337 40.800 -0.148 0.000 0.912 243 D HN 0.463 nan 8.370 nan 0.000 0.524 244 Q N -1.604 117.994 119.800 -0.336 0.000 2.352 244 Q HA 0.139 4.480 4.340 0.000 0.000 0.212 244 Q C 0.166 175.660 176.000 -0.844 0.000 0.888 244 Q CA 0.212 55.651 55.803 -0.607 0.000 0.934 244 Q CB 0.192 28.441 28.738 -0.815 0.000 1.093 244 Q HN 0.239 nan 8.270 nan 0.000 0.523 245 F N -2.613 117.313 119.950 -0.040 0.000 2.915 245 F HA 0.376 4.904 4.527 0.000 0.000 0.347 245 F C 1.607 177.540 175.800 0.221 0.000 1.104 245 F CA 0.069 58.106 58.000 0.061 0.000 1.126 245 F CB 0.228 39.186 39.000 -0.071 0.000 1.145 245 F HN 0.069 nan 8.300 nan 0.000 0.541 246 G N 0.690 109.734 108.800 0.406 0.000 2.450 246 G HA2 0.021 3.981 3.960 0.000 0.000 0.220 246 G HA3 0.021 3.981 3.960 0.000 0.000 0.220 246 G C 0.307 175.335 174.900 0.214 0.000 1.130 246 G CA 1.325 46.690 45.100 0.443 0.000 0.760 246 G HN 0.516 nan 8.290 nan 0.000 0.557 247 E N 0.000 120.289 120.200 0.148 0.000 2.725 247 E HA 0.000 4.350 4.350 0.000 0.000 0.291 247 E CA 0.000 56.454 56.400 0.090 0.000 0.976 247 E CB 0.000 29.744 29.700 0.073 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440