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 3egb_1_B DATA FIRST_RESID 16 DATA SEQUENCE PVKYGELVVL GXXXXXXXXX XXXXKSRFAL YKRPKANGVK PSTVHVISTX DATA SEQUENCE XXXXXXXCKG QHSISYTLSR NQTVVVEYTH DKDTDMFQVG RSTESPIDFV DATA SEQUENCE VTDTXXXXXX XXXXQITQST ISRFACRIVC DRNEPYTARI FAAGFDSSKN DATA SEQUENCE IFLGEKAAKW KNPDGHMDGL TTNGVLVMHP RXXXXXXXQP GVWREISVCG DATA SEQUENCE DVYTLRETRS AQQRGKLVES ETNVLQDGSL IDLCGATLLW RTADGLFHTP DATA SEQUENCE TQKHIEALRQ E 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 P HA 0.000 nan 4.420 nan 0.000 0.216 16 P C 0.000 177.279 177.300 -0.035 0.000 1.155 16 P CA 0.000 63.090 63.100 -0.017 0.000 0.800 16 P CB 0.000 31.691 31.700 -0.016 0.000 0.726 17 V N 2.697 122.544 119.914 -0.112 0.000 2.487 17 V HA 0.474 4.629 4.120 0.059 0.000 0.298 17 V C 0.172 176.033 176.094 -0.388 0.000 1.028 17 V CA -0.582 61.545 62.300 -0.289 0.000 0.860 17 V CB 2.506 34.004 31.823 -0.541 0.000 0.991 17 V HN 0.576 nan 8.190 nan 0.000 0.427 18 K N 3.596 123.737 120.400 -0.432 0.000 2.227 18 K HA 0.379 4.734 4.320 0.059 0.000 0.280 18 K C -0.035 176.228 176.600 -0.562 0.000 1.041 18 K CA -0.277 55.531 56.287 -0.799 0.000 0.905 18 K CB 0.835 32.754 32.500 -0.968 0.000 1.068 18 K HN 0.645 nan 8.250 nan 0.000 0.470 19 Y N 2.311 122.381 120.300 -0.383 0.000 2.231 19 Y HA 0.137 4.722 4.550 0.058 0.000 0.294 19 Y C 1.375 177.194 175.900 -0.136 0.000 1.120 19 Y CA 0.455 58.473 58.100 -0.137 0.000 1.141 19 Y CB 0.760 39.234 38.460 0.024 0.000 1.022 19 Y HN 0.837 nan 8.280 nan 0.000 0.523 20 G N -0.882 107.787 108.800 -0.218 0.000 2.317 20 G HA2 0.428 4.424 3.960 0.059 0.000 0.293 20 G HA3 0.428 4.424 3.960 0.059 0.000 0.293 20 G C -2.061 172.390 174.900 -0.748 0.000 1.287 20 G CA -0.227 44.473 45.100 -0.667 0.000 0.850 20 G HN 0.106 nan 8.290 nan 0.000 0.515 21 E N -0.967 118.655 120.200 -0.964 0.000 2.343 21 E HA 0.729 5.114 4.350 0.059 0.000 0.278 21 E C -1.429 174.957 176.600 -0.356 0.000 0.910 21 E CA -0.737 55.333 56.400 -0.549 0.000 0.757 21 E CB 1.786 31.221 29.700 -0.441 0.000 1.218 21 E HN 0.888 nan 8.360 nan 0.000 0.435 22 L N 1.218 122.389 121.223 -0.087 0.000 2.317 22 L HA 0.811 5.186 4.340 0.059 0.000 0.281 22 L C -0.668 176.236 176.870 0.057 0.000 1.024 22 L CA -1.216 53.691 54.840 0.112 0.000 0.810 22 L CB 1.933 44.169 42.059 0.294 0.000 1.240 22 L HN 0.522 nan 8.230 nan 0.000 0.427 23 V N 3.394 123.371 119.914 0.105 0.000 2.709 23 V HA 0.466 4.621 4.120 0.059 0.000 0.308 23 V C -0.198 175.982 176.094 0.144 0.000 1.062 23 V CA -0.770 61.584 62.300 0.091 0.000 0.901 23 V CB 2.242 34.083 31.823 0.029 0.000 1.003 23 V HN 0.395 nan 8.190 nan 0.000 0.425 24 V N 3.662 123.670 119.914 0.156 0.000 2.539 24 V HA 0.689 4.845 4.120 0.059 0.000 0.292 24 V C 0.527 176.680 176.094 0.098 0.000 1.045 24 V CA -0.612 61.777 62.300 0.148 0.000 0.945 24 V CB 1.437 33.362 31.823 0.171 0.000 0.993 24 V HN 0.902 nan 8.190 nan 0.000 0.464 25 L N 2.789 124.064 121.223 0.086 0.000 2.305 25 L HA 0.976 5.351 4.340 0.059 0.000 0.281 25 L C 0.749 177.649 176.870 0.051 0.000 1.085 25 L CA 0.259 55.139 54.840 0.067 0.000 0.813 25 L CB 0.299 42.401 42.059 0.071 0.000 1.157 25 L HN 0.983 nan 8.230 nan 0.000 0.436 41 S N -0.742 115.103 115.700 0.241 0.000 2.744 41 S HA 0.369 4.875 4.470 0.059 0.000 0.265 41 S C 0.373 175.083 174.600 0.184 0.000 1.065 41 S CA -0.293 58.080 58.200 0.287 0.000 1.191 41 S CB 0.409 63.714 63.200 0.174 0.000 1.150 41 S HN 0.351 nan 8.310 nan 0.000 0.646 42 R N 1.325 121.874 120.500 0.081 0.000 2.233 42 R HA 0.447 4.823 4.340 0.059 0.000 0.334 42 R C -1.851 174.379 176.300 -0.117 0.000 1.037 42 R CA -0.392 55.691 56.100 -0.029 0.000 0.920 42 R CB 0.580 30.858 30.300 -0.037 0.000 1.137 42 R HN 0.367 nan 8.270 nan 0.000 0.492 43 F N 2.264 121.906 119.950 -0.513 0.000 2.411 43 F HA 0.511 5.077 4.527 0.065 0.000 0.352 43 F C -0.638 174.923 175.800 -0.398 0.000 1.123 43 F CA -0.881 56.708 58.000 -0.686 0.000 1.044 43 F CB 1.267 39.229 39.000 -1.730 0.000 1.135 43 F HN 0.447 nan 8.300 nan 0.000 0.461 44 A N 6.590 128.812 122.820 -0.996 0.000 2.304 44 A HA 0.716 5.071 4.320 0.059 0.000 0.323 44 A C -1.636 175.412 177.584 -0.894 0.000 1.195 44 A CA -0.643 50.944 52.037 -0.749 0.000 0.826 44 A CB 0.611 19.405 19.000 -0.343 0.000 1.184 44 A HN 0.663 nan 8.150 nan 0.000 0.496 45 L N 3.098 123.881 121.223 -0.733 0.000 2.262 45 L HA 0.430 4.806 4.340 0.059 0.000 0.288 45 L C -0.901 175.646 176.870 -0.537 0.000 1.035 45 L CA 0.148 54.584 54.840 -0.673 0.000 0.820 45 L CB -0.127 41.553 42.059 -0.632 0.000 1.204 45 L HN 0.588 nan 8.230 nan 0.000 0.424 46 Y N 1.566 121.693 120.300 -0.289 0.000 2.377 46 Y HA 0.377 4.962 4.550 0.058 0.000 0.339 46 Y C 0.555 176.326 175.900 -0.216 0.000 1.011 46 Y CA -1.015 56.900 58.100 -0.308 0.000 1.093 46 Y CB 1.561 39.892 38.460 -0.216 0.000 1.201 46 Y HN 0.451 nan 8.280 nan 0.000 0.455 47 K N 3.890 123.990 120.400 -0.501 0.000 2.530 47 K HA -0.002 4.353 4.320 0.059 0.000 0.280 47 K C -0.272 176.384 176.600 0.093 0.000 1.004 47 K CA 0.038 56.146 56.287 -0.298 0.000 1.071 47 K CB 0.450 32.727 32.500 -0.372 0.000 0.876 47 K HN 0.717 nan 8.250 nan 0.000 0.487 48 R N 4.451 125.087 120.500 0.226 0.000 2.582 48 R HA 0.057 4.432 4.340 0.059 0.000 0.271 48 R C -1.624 174.740 176.300 0.108 0.000 1.078 48 R CA -1.530 54.666 56.100 0.160 0.000 1.127 48 R CB 0.076 30.444 30.300 0.113 0.000 1.038 48 R HN 0.615 nan 8.270 nan 0.000 0.500 49 P HA -0.224 nan 4.420 nan 0.000 0.203 49 P C -0.067 177.280 177.300 0.079 0.000 1.087 49 P CA 1.780 64.920 63.100 0.067 0.000 0.952 49 P CB 0.031 31.764 31.700 0.054 0.000 0.758 50 K N -0.057 120.390 120.400 0.078 0.000 2.227 50 K HA 0.642 4.997 4.320 0.059 0.000 0.280 50 K C 0.202 176.868 176.600 0.110 0.000 1.041 50 K CA -0.229 56.115 56.287 0.095 0.000 0.905 50 K CB -0.266 32.285 32.500 0.086 0.000 1.068 50 K HN 0.403 nan 8.250 nan 0.000 0.470 51 A N 2.624 125.526 122.820 0.137 0.000 2.600 51 A HA 0.039 4.394 4.320 0.059 0.000 0.244 51 A C 0.925 178.532 177.584 0.038 0.000 1.016 51 A CA 0.759 52.854 52.037 0.098 0.000 0.778 51 A CB -0.131 18.955 19.000 0.144 0.000 0.920 51 A HN 1.071 nan 8.150 nan 0.000 0.513 52 N N 2.856 121.501 118.700 -0.092 0.000 2.200 52 N HA 0.107 4.883 4.740 0.059 0.000 0.224 52 N C 0.433 175.767 175.510 -0.294 0.000 1.179 52 N CA 0.479 53.440 53.050 -0.149 0.000 0.877 52 N CB 0.288 38.710 38.487 -0.107 0.000 1.072 52 N HN 0.641 nan 8.380 nan 0.000 0.519 53 G N 0.697 109.289 108.800 -0.347 0.000 2.572 53 G HA2 0.461 4.457 3.960 0.059 0.000 0.261 53 G HA3 0.461 4.457 3.960 0.059 0.000 0.261 53 G C -0.133 174.537 174.900 -0.384 0.000 1.197 53 G CA -0.204 44.706 45.100 -0.317 0.000 0.870 53 G HN 0.269 nan 8.290 nan 0.000 0.548 54 V N -3.728 116.016 119.914 -0.283 0.000 2.876 54 V HA 1.027 5.182 4.120 0.059 0.000 0.312 54 V C -0.199 175.895 176.094 0.001 0.000 1.085 54 V CA -0.648 61.547 62.300 -0.175 0.000 0.945 54 V CB 0.933 32.589 31.823 -0.278 0.000 1.017 54 V HN 1.164 nan 8.190 nan 0.000 0.428 55 K N 2.655 123.103 120.400 0.080 0.000 2.281 55 K HA 0.954 5.309 4.320 0.059 0.000 0.242 55 K C -3.204 173.348 176.600 -0.079 0.000 0.971 55 K CA -2.209 54.106 56.287 0.047 0.000 0.834 55 K CB 1.322 33.808 32.500 -0.023 0.000 1.181 55 K HN 0.732 nan 8.250 nan 0.000 0.435 56 P HA 0.198 nan 4.420 nan 0.000 0.267 56 P C -0.255 176.783 177.300 -0.437 0.000 1.205 56 P CA 0.123 62.719 63.100 -0.840 0.000 0.765 56 P CB 1.429 32.804 31.700 -0.541 0.000 0.828 57 S N 1.428 116.881 115.700 -0.411 0.000 4.400 57 S HA 0.386 4.891 4.470 0.059 0.000 0.209 57 S C -0.249 174.264 174.600 -0.146 0.000 1.056 57 S CA -0.205 57.884 58.200 -0.185 0.000 1.814 57 S CB 0.062 63.206 63.200 -0.094 0.000 0.808 57 S HN 0.363 nan 8.310 nan 0.000 0.749 58 T N 2.498 117.002 114.554 -0.083 0.000 2.832 58 T HA 0.461 4.846 4.350 0.059 0.000 0.296 58 T C -0.285 174.343 174.700 -0.120 0.000 0.968 58 T CA -0.407 61.628 62.100 -0.108 0.000 1.107 58 T CB 0.880 69.679 68.868 -0.114 0.000 0.916 58 T HN 0.336 nan 8.240 nan 0.000 0.517 59 V N 3.256 123.077 119.914 -0.155 0.000 2.732 59 V HA 0.349 4.505 4.120 0.059 0.000 0.297 59 V C -0.103 175.829 176.094 -0.269 0.000 1.060 59 V CA -0.573 61.668 62.300 -0.098 0.000 1.038 59 V CB 0.329 32.126 31.823 -0.044 0.000 1.003 59 V HN 0.881 nan 8.190 nan 0.000 0.481 60 H N 0.741 119.840 119.070 0.048 0.000 2.771 60 H HA 0.707 5.298 4.556 0.059 0.000 0.361 60 H C -0.537 174.817 175.328 0.043 0.000 1.108 60 H CA -0.545 55.528 56.048 0.041 0.000 1.201 60 H CB 2.137 31.924 29.762 0.042 0.000 1.681 60 H HN 0.746 nan 8.280 nan 0.000 0.534 61 V N 0.641 120.662 119.914 0.179 0.000 3.046 61 V HA 1.007 5.163 4.120 0.059 0.000 0.316 61 V C -0.045 176.108 176.094 0.099 0.000 1.104 61 V CA 0.124 62.489 62.300 0.108 0.000 1.006 61 V CB 0.938 32.799 31.823 0.063 0.000 1.058 61 V HN 1.190 nan 8.190 nan 0.000 0.440 62 I N 0.752 121.364 120.570 0.070 0.000 1.558 62 I HA 0.450 4.655 4.170 0.059 0.000 0.311 62 I C 0.589 176.734 176.117 0.046 0.000 3.195 62 I CA 0.016 61.348 61.300 0.052 0.000 1.055 62 I CB -0.002 38.028 38.000 0.050 0.000 2.576 62 I HN 1.987 nan 8.210 nan 0.000 0.695 63 S N 1.937 117.659 115.700 0.036 0.000 2.577 63 S HA 0.653 5.159 4.470 0.059 0.000 0.219 63 S C 1.205 175.822 174.600 0.028 0.000 0.962 63 S CA 1.879 60.099 58.200 0.033 0.000 0.921 63 S CB -1.055 62.162 63.200 0.028 0.000 0.789 63 S HN 3.227 nan 8.310 nan 0.000 0.497 74 K N 2.210 122.584 120.400 -0.044 0.000 3.035 74 K HA 0.292 4.647 4.320 0.059 0.000 0.262 74 K C 2.225 178.799 176.600 -0.042 0.000 1.024 74 K CA 2.252 58.517 56.287 -0.037 0.000 0.748 74 K CB -2.178 30.304 32.500 -0.030 0.000 1.247 74 K HN 3.135 nan 8.250 nan 0.000 0.482 75 G N -0.265 108.499 108.800 -0.060 0.000 2.471 75 G HA2 -0.226 3.770 3.960 0.059 0.000 0.301 75 G HA3 -0.226 3.770 3.960 0.059 0.000 0.301 75 G C 0.217 175.047 174.900 -0.116 0.000 0.902 75 G CA 0.781 45.825 45.100 -0.093 0.000 1.002 75 G HN 1.020 nan 8.290 nan 0.000 0.509 76 Q N -0.675 119.076 119.800 -0.082 0.000 2.221 76 Q HA 0.414 4.789 4.340 0.059 0.000 0.242 76 Q C 0.569 176.489 176.000 -0.134 0.000 0.940 76 Q CA -0.636 55.130 55.803 -0.061 0.000 0.896 76 Q CB 0.630 29.386 28.738 0.029 0.000 1.226 76 Q HN 0.651 nan 8.270 nan 0.000 0.463 77 H N -0.080 118.893 119.070 -0.161 0.000 2.790 77 H HA 0.326 4.916 4.556 0.056 0.000 0.358 77 H C -0.062 175.272 175.328 0.009 0.000 1.103 77 H CA 0.649 56.498 56.048 -0.333 0.000 1.426 77 H CB 0.648 29.898 29.762 -0.854 0.000 1.424 77 H HN 0.589 nan 8.280 nan 0.000 0.599 78 S N 1.979 117.850 115.700 0.286 0.000 2.537 78 S HA 0.503 5.009 4.470 0.059 0.000 0.270 78 S C -1.070 173.725 174.600 0.326 0.000 1.142 78 S CA -1.019 57.396 58.200 0.357 0.000 0.870 78 S CB 1.194 64.512 63.200 0.195 0.000 1.112 78 S HN 0.470 nan 8.310 nan 0.000 0.466 79 I N 1.914 122.651 120.570 0.278 0.000 2.377 79 I HA 0.457 4.662 4.170 0.059 0.000 0.293 79 I C -0.114 175.948 176.117 -0.092 0.000 0.987 79 I CA -0.520 60.766 61.300 -0.024 0.000 1.185 79 I CB 2.094 40.013 38.000 -0.136 0.000 1.341 79 I HN 0.656 nan 8.210 nan 0.000 0.455 80 S N 5.454 121.032 115.700 -0.202 0.000 2.532 80 S HA 0.430 4.935 4.470 0.059 0.000 0.318 80 S C -0.827 173.592 174.600 -0.301 0.000 1.083 80 S CA -0.438 57.698 58.200 -0.106 0.000 1.131 80 S CB 0.019 63.271 63.200 0.087 0.000 0.973 80 S HN 0.247 nan 8.310 nan 0.000 0.468 81 Y N 2.342 122.601 120.300 -0.069 0.000 2.404 81 Y HA 0.286 4.878 4.550 0.070 0.000 0.344 81 Y C 1.364 177.204 175.900 -0.101 0.000 0.995 81 Y CA -0.602 57.414 58.100 -0.140 0.000 1.201 81 Y CB 0.607 38.993 38.460 -0.123 0.000 1.151 81 Y HN 0.431 nan 8.280 nan 0.000 0.517 82 T N 4.189 118.720 114.554 -0.039 0.000 2.801 82 T HA 0.599 4.985 4.350 0.059 0.000 0.306 82 T C -0.584 174.118 174.700 0.003 0.000 1.020 82 T CA -0.900 61.205 62.100 0.008 0.000 0.948 82 T CB -0.506 68.391 68.868 0.050 0.000 0.962 82 T HN 0.485 nan 8.240 nan 0.000 0.465 83 L N 2.825 124.066 121.223 0.029 0.000 2.371 83 L HA 0.595 4.970 4.340 0.059 0.000 0.272 83 L C 1.345 178.231 176.870 0.027 0.000 1.124 83 L CA -0.422 54.431 54.840 0.023 0.000 0.816 83 L CB -0.229 41.844 42.059 0.022 0.000 1.129 83 L HN 0.999 nan 8.230 nan 0.000 0.448 84 S N 1.442 117.157 115.700 0.026 0.000 4.536 84 S HA -0.113 4.393 4.470 0.059 0.000 0.236 84 S C 1.369 175.989 174.600 0.033 0.000 0.535 84 S CA 0.830 59.047 58.200 0.028 0.000 1.258 84 S CB -0.771 62.445 63.200 0.026 0.000 2.224 84 S HN 1.052 nan 8.310 nan 0.000 0.323 85 R N 1.951 122.474 120.500 0.037 0.000 0.995 85 R HA -0.031 4.344 4.340 0.059 0.000 0.164 85 R C 0.590 176.915 176.300 0.041 0.000 0.420 85 R CA 1.441 57.568 56.100 0.044 0.000 0.234 85 R CB -1.675 28.650 30.300 0.041 0.000 1.720 85 R HN 2.248 nan 8.270 nan 0.000 0.590 86 N N -2.139 116.586 118.700 0.043 0.000 4.385 86 N HA 0.213 4.989 4.740 0.059 0.000 0.119 86 N C -0.857 174.677 175.510 0.039 0.000 1.201 86 N CA 0.961 54.035 53.050 0.042 0.000 1.757 86 N CB -0.750 37.758 38.487 0.033 0.000 1.617 86 N HN 1.367 nan 8.380 nan 0.000 0.803 87 Q N 0.129 119.957 119.800 0.046 0.000 4.263 87 Q HA 0.295 4.671 4.340 0.059 0.000 0.137 87 Q C -1.093 174.942 176.000 0.057 0.000 0.848 87 Q CA -0.285 55.545 55.803 0.045 0.000 0.805 87 Q CB -0.767 27.992 28.738 0.035 0.000 1.527 87 Q HN 0.330 nan 8.270 nan 0.000 0.464 88 T N 1.848 116.444 114.554 0.069 0.000 2.727 88 T HA 0.530 4.915 4.350 0.059 0.000 0.298 88 T C 0.311 175.072 174.700 0.102 0.000 0.942 88 T CA -0.212 61.942 62.100 0.089 0.000 0.997 88 T CB 0.788 69.716 68.868 0.100 0.000 0.917 88 T HN 0.624 nan 8.240 nan 0.000 0.487 89 V N 4.932 124.922 119.914 0.127 0.000 2.370 89 V HA 0.345 4.501 4.120 0.059 0.000 0.279 89 V C 0.148 176.367 176.094 0.207 0.000 1.029 89 V CA -0.794 61.599 62.300 0.154 0.000 0.870 89 V CB 1.465 33.364 31.823 0.127 0.000 0.984 89 V HN 0.619 nan 8.190 nan 0.000 0.451 90 V N 5.953 125.986 119.914 0.198 0.000 2.311 90 V HA 0.298 4.453 4.120 0.059 0.000 0.275 90 V C 0.004 176.238 176.094 0.233 0.000 1.022 90 V CA -0.532 61.888 62.300 0.200 0.000 0.830 90 V CB 1.544 33.465 31.823 0.164 0.000 1.012 90 V HN 0.640 nan 8.190 nan 0.000 0.452 91 V N 4.614 124.672 119.914 0.241 0.000 2.334 91 V HA 0.270 4.425 4.120 0.059 0.000 0.267 91 V C 0.565 176.784 176.094 0.208 0.000 1.040 91 V CA -0.441 61.978 62.300 0.199 0.000 0.866 91 V CB 0.768 32.736 31.823 0.242 0.000 1.019 91 V HN 0.870 nan 8.190 nan 0.000 0.468 92 E N 2.802 123.093 120.200 0.152 0.000 2.390 92 E HA 0.311 4.696 4.350 0.059 0.000 0.261 92 E C -1.377 175.249 176.600 0.043 0.000 1.076 92 E CA -0.115 56.384 56.400 0.164 0.000 0.905 92 E CB 0.793 30.588 29.700 0.158 0.000 0.984 92 E HN 0.606 nan 8.360 nan 0.000 0.427 93 Y N -0.182 120.158 120.300 0.066 0.000 2.602 93 Y HA 0.393 4.981 4.550 0.063 0.000 0.342 93 Y C 0.026 175.933 175.900 0.011 0.000 1.029 93 Y CA -0.365 57.750 58.100 0.026 0.000 1.080 93 Y CB 2.393 40.860 38.460 0.012 0.000 1.284 93 Y HN 0.499 nan 8.280 nan 0.000 0.485 94 T N -2.660 111.975 114.554 0.135 0.000 2.821 94 T HA 0.186 4.571 4.350 0.059 0.000 0.306 94 T C -1.286 173.460 174.700 0.078 0.000 1.313 94 T CA -1.093 61.066 62.100 0.099 0.000 1.012 94 T CB 0.889 69.799 68.868 0.071 0.000 1.298 94 T HN 0.649 nan 8.240 nan 0.000 0.502 95 H N 1.539 120.618 119.070 0.015 0.000 3.327 95 H HA 0.124 4.715 4.556 0.059 0.000 0.229 95 H C -0.125 175.201 175.328 -0.003 0.000 0.895 95 H CA 0.732 56.779 56.048 -0.002 0.000 1.380 95 H CB -0.107 29.657 29.762 0.003 0.000 1.545 95 H HN 0.533 nan 8.280 nan 0.000 0.509 96 D N 4.307 124.603 120.400 -0.174 0.000 2.435 96 D HA 0.058 4.733 4.640 0.059 0.000 0.230 96 D C 1.249 177.465 176.300 -0.140 0.000 1.215 96 D CA 0.449 54.391 54.000 -0.097 0.000 0.947 96 D CB 0.130 40.876 40.800 -0.090 0.000 1.048 96 D HN 0.752 nan 8.370 nan 0.000 0.512 97 K N 2.837 123.306 120.400 0.116 0.000 2.218 97 K HA -0.175 4.180 4.320 0.059 0.000 0.205 97 K C 1.412 178.074 176.600 0.102 0.000 1.046 97 K CA 1.526 57.947 56.287 0.224 0.000 0.933 97 K CB -0.368 32.272 32.500 0.233 0.000 0.728 97 K HN 0.440 nan 8.250 nan 0.000 0.454 98 D N 0.045 120.479 120.400 0.057 0.000 2.355 98 D HA -0.003 4.673 4.640 0.059 0.000 0.218 98 D C 0.503 176.833 176.300 0.051 0.000 1.004 98 D CA 1.315 55.351 54.000 0.060 0.000 0.880 98 D CB 0.270 41.099 40.800 0.049 0.000 0.911 98 D HN 0.691 nan 8.370 nan 0.000 0.528 99 T N -2.020 112.535 114.554 0.001 0.000 2.887 99 T HA 0.451 4.836 4.350 0.059 0.000 0.288 99 T C -0.499 174.178 174.700 -0.040 0.000 1.021 99 T CA -1.024 61.072 62.100 -0.007 0.000 1.000 99 T CB 2.779 71.633 68.868 -0.023 0.000 1.034 99 T HN -0.345 nan 8.240 nan 0.000 0.467 100 D N 1.705 122.100 120.400 -0.008 0.000 2.175 100 D HA 0.407 5.082 4.640 0.059 0.000 0.248 100 D C -0.583 175.607 176.300 -0.183 0.000 1.047 100 D CA -0.388 53.567 54.000 -0.074 0.000 0.883 100 D CB 1.689 42.586 40.800 0.162 0.000 1.180 100 D HN 0.553 nan 8.370 nan 0.000 0.438 101 M N 2.416 121.788 119.600 -0.380 0.000 2.456 101 M HA 0.492 5.007 4.480 0.059 0.000 0.324 101 M C -1.689 174.310 176.300 -0.501 0.000 1.124 101 M CA -0.626 54.514 55.300 -0.267 0.000 0.959 101 M CB 1.388 33.879 32.600 -0.182 0.000 1.692 101 M HN 0.245 nan 8.290 nan 0.000 0.444 102 F N 1.821 121.853 119.950 0.137 0.000 2.569 102 F HA 0.449 5.011 4.527 0.057 0.000 0.312 102 F C -0.477 175.434 175.800 0.184 0.000 1.109 102 F CA -0.651 57.473 58.000 0.206 0.000 0.919 102 F CB 2.151 41.321 39.000 0.282 0.000 1.211 102 F HN 0.444 nan 8.300 nan 0.000 0.446 103 Q N 2.471 122.480 119.800 0.349 0.000 2.353 103 Q HA 0.756 5.132 4.340 0.059 0.000 0.268 103 Q C -1.272 174.851 176.000 0.205 0.000 1.045 103 Q CA -0.995 54.960 55.803 0.253 0.000 0.811 103 Q CB 3.334 32.218 28.738 0.243 0.000 1.305 103 Q HN 0.481 nan 8.270 nan 0.000 0.447 104 V N 0.212 120.221 119.914 0.159 0.000 2.919 104 V HA 0.990 5.145 4.120 0.059 0.000 0.316 104 V C 0.258 176.362 176.094 0.018 0.000 1.077 104 V CA -0.559 61.787 62.300 0.076 0.000 0.977 104 V CB 1.813 33.700 31.823 0.106 0.000 1.039 104 V HN 0.967 nan 8.190 nan 0.000 0.441 105 G N 1.265 110.012 108.800 -0.088 0.000 2.321 105 G HA2 0.261 4.257 3.960 0.059 0.000 0.298 105 G HA3 0.261 4.257 3.960 0.059 0.000 0.298 105 G C -0.280 174.484 174.900 -0.228 0.000 1.385 105 G CA -0.371 44.639 45.100 -0.152 0.000 0.856 105 G HN 0.566 nan 8.290 nan 0.000 0.584 106 R N -0.132 120.223 120.500 -0.242 0.000 2.080 106 R HA 0.131 4.506 4.340 0.059 0.000 0.222 106 R C 1.868 178.011 176.300 -0.261 0.000 1.107 106 R CA 1.124 57.090 56.100 -0.223 0.000 0.980 106 R CB -0.466 29.729 30.300 -0.174 0.000 0.879 106 R HN 0.691 nan 8.270 nan 0.000 0.439 107 S N -0.131 115.343 115.700 -0.375 0.000 2.561 107 S HA -0.107 4.398 4.470 0.059 0.000 0.294 107 S C 0.944 175.378 174.600 -0.278 0.000 1.294 107 S CA 0.784 58.740 58.200 -0.407 0.000 1.055 107 S CB 1.087 63.785 63.200 -0.838 0.000 0.819 107 S HN 0.358 nan 8.310 nan 0.000 0.503 108 T N 2.542 116.994 114.554 -0.169 0.000 3.022 108 T HA 0.261 4.646 4.350 0.059 0.000 0.250 108 T C 0.791 175.474 174.700 -0.027 0.000 1.060 108 T CA 0.990 63.034 62.100 -0.093 0.000 1.013 108 T CB -0.698 68.128 68.868 -0.069 0.000 0.982 108 T HN 0.985 nan 8.240 nan 0.000 0.508 109 E N 0.845 121.041 120.200 -0.007 0.000 2.485 109 E HA 0.142 4.527 4.350 0.059 0.000 0.266 109 E C 1.470 178.156 176.600 0.142 0.000 1.137 109 E CA 0.615 57.070 56.400 0.092 0.000 1.010 109 E CB -0.533 29.281 29.700 0.190 0.000 0.986 109 E HN 0.401 nan 8.360 nan 0.000 0.460 110 S N 0.824 116.605 115.700 0.136 0.000 2.390 110 S HA -0.168 4.337 4.470 0.059 0.000 0.234 110 S C -0.342 174.355 174.600 0.161 0.000 1.063 110 S CA 2.334 60.608 58.200 0.123 0.000 1.108 110 S CB -0.994 62.260 63.200 0.089 0.000 0.975 110 S HN 0.645 nan 8.310 nan 0.000 0.442 111 P HA 0.249 nan 4.420 nan 0.000 0.231 111 P C 0.095 177.568 177.300 0.288 0.000 1.168 111 P CA 0.120 63.359 63.100 0.232 0.000 0.779 111 P CB -0.089 31.716 31.700 0.175 0.000 0.844 112 I N 1.541 122.296 120.570 0.308 0.000 2.587 112 I HA -0.043 4.163 4.170 0.059 0.000 0.284 112 I C 1.208 177.403 176.117 0.131 0.000 1.134 112 I CA 0.605 62.015 61.300 0.183 0.000 1.410 112 I CB 0.203 38.212 38.000 0.015 0.000 1.392 112 I HN 0.002 nan 8.210 nan 0.000 0.545 113 D N 5.346 125.840 120.400 0.156 0.000 2.149 113 D HA -0.064 4.612 4.640 0.059 0.000 0.206 113 D C 0.136 176.425 176.300 -0.018 0.000 0.967 113 D CA 1.349 55.462 54.000 0.187 0.000 0.848 113 D CB 0.331 41.363 40.800 0.387 0.000 0.998 113 D HN 0.321 nan 8.370 nan 0.000 0.474 114 F N 1.804 121.509 119.950 -0.408 0.000 2.449 114 F HA 0.361 4.926 4.527 0.063 0.000 0.342 114 F C -0.614 175.000 175.800 -0.310 0.000 1.127 114 F CA -1.149 56.419 58.000 -0.719 0.000 0.975 114 F CB 1.265 39.494 39.000 -1.285 0.000 1.146 114 F HN -0.412 nan 8.300 nan 0.000 0.444 115 V N 7.173 126.729 119.914 -0.596 0.000 2.498 115 V HA 0.542 4.697 4.120 0.059 0.000 0.279 115 V C -0.421 175.194 176.094 -0.799 0.000 1.048 115 V CA -0.103 61.876 62.300 -0.536 0.000 0.967 115 V CB 1.369 33.021 31.823 -0.286 0.000 0.988 115 V HN 0.694 nan 8.190 nan 0.000 0.473 116 V N 2.803 122.396 119.914 -0.534 0.000 3.040 116 V HA 0.925 5.080 4.120 0.059 0.000 0.312 116 V C -0.448 175.505 176.094 -0.236 0.000 1.115 116 V CA -0.442 61.606 62.300 -0.419 0.000 0.998 116 V CB 2.430 34.042 31.823 -0.351 0.000 1.042 116 V HN 0.773 nan 8.190 nan 0.000 0.433 117 T N 0.988 115.442 114.554 -0.166 0.000 2.896 117 T HA 0.487 4.872 4.350 0.059 0.000 0.297 117 T C -1.270 173.385 174.700 -0.075 0.000 1.108 117 T CA -0.597 61.436 62.100 -0.112 0.000 1.004 117 T CB 1.514 70.325 68.868 -0.095 0.000 1.159 117 T HN 0.885 nan 8.240 nan 0.000 0.499 118 D N 1.937 122.301 120.400 -0.060 0.000 2.493 118 D HA 0.504 5.179 4.640 0.059 0.000 0.240 118 D C 0.607 176.890 176.300 -0.029 0.000 1.142 118 D CA 1.074 55.049 54.000 -0.042 0.000 0.872 118 D CB 0.227 41.004 40.800 -0.039 0.000 1.173 118 D HN 1.004 nan 8.370 nan 0.000 0.467 131 I N 2.660 123.224 120.570 -0.010 0.000 2.668 131 I HA 0.565 4.770 4.170 0.059 0.000 0.285 131 I C 0.484 176.594 176.117 -0.013 0.000 1.168 131 I CA 1.268 62.561 61.300 -0.011 0.000 1.424 131 I CB 0.752 38.745 38.000 -0.011 0.000 1.377 131 I HN 1.008 nan 8.210 nan 0.000 0.560 132 T N 4.587 119.132 114.554 -0.015 0.000 2.768 132 T HA 0.841 5.226 4.350 0.059 0.000 0.268 132 T C -0.348 174.341 174.700 -0.019 0.000 0.969 132 T CA 0.042 62.132 62.100 -0.017 0.000 1.008 132 T CB 0.741 69.598 68.868 -0.019 0.000 1.371 132 T HN 0.822 nan 8.240 nan 0.000 0.587 133 Q N 0.439 120.227 119.800 -0.021 0.000 2.418 133 Q HA 0.638 5.014 4.340 0.059 0.000 0.240 133 Q C -0.392 175.593 176.000 -0.026 0.000 0.859 133 Q CA -0.248 55.542 55.803 -0.022 0.000 0.916 133 Q CB 0.560 29.287 28.738 -0.018 0.000 1.448 133 Q HN 1.333 nan 8.270 nan 0.000 0.439 134 S N 0.691 116.371 115.700 -0.032 0.000 2.562 134 S HA 0.376 4.881 4.470 0.059 0.000 0.281 134 S C 1.338 175.916 174.600 -0.036 0.000 1.333 134 S CA 0.699 58.876 58.200 -0.038 0.000 1.052 134 S CB 0.548 63.718 63.200 -0.050 0.000 0.884 134 S HN 1.228 nan 8.310 nan 0.000 0.506 135 T N 3.210 117.742 114.554 -0.036 0.000 3.031 135 T HA 0.243 4.628 4.350 0.059 0.000 0.254 135 T C 0.913 175.592 174.700 -0.035 0.000 1.060 135 T CA 0.033 62.114 62.100 -0.032 0.000 1.135 135 T CB -0.471 68.378 68.868 -0.031 0.000 0.896 135 T HN 0.642 nan 8.240 nan 0.000 0.472 136 I N 3.329 123.872 120.570 -0.044 0.000 2.752 136 I HA 0.068 4.273 4.170 0.059 0.000 0.286 136 I C 0.875 176.956 176.117 -0.061 0.000 1.180 136 I CA -0.224 61.046 61.300 -0.050 0.000 1.404 136 I CB 0.172 38.132 38.000 -0.065 0.000 1.389 136 I HN 0.171 nan 8.210 nan 0.000 0.549 137 S N 4.788 120.461 115.700 -0.045 0.000 2.573 137 S HA 0.170 4.675 4.470 0.059 0.000 0.277 137 S C 1.636 176.175 174.600 -0.102 0.000 1.346 137 S CA 0.234 58.410 58.200 -0.041 0.000 1.034 137 S CB 1.000 64.201 63.200 0.001 0.000 0.879 137 S HN 0.740 nan 8.310 nan 0.000 0.528 138 R N 3.071 123.491 120.500 -0.133 0.000 2.091 138 R HA 0.041 4.416 4.340 0.059 0.000 0.238 138 R C 0.588 176.490 176.300 -0.664 0.000 1.136 138 R CA 1.904 57.779 56.100 -0.375 0.000 0.959 138 R CB -1.165 28.941 30.300 -0.324 0.000 0.856 138 R HN 0.729 nan 8.270 nan 0.000 0.437 139 F N -0.947 118.992 119.950 -0.018 0.000 2.564 139 F HA 0.606 5.108 4.527 -0.042 0.000 0.361 139 F C 1.302 177.084 175.800 -0.029 0.000 1.161 139 F CA -0.770 57.219 58.000 -0.019 0.000 1.198 139 F CB 1.201 40.193 39.000 -0.014 0.000 1.424 139 F HN 0.225 nan 8.300 nan 0.000 0.517 140 A N 0.921 123.783 122.820 0.071 0.000 1.855 140 A HA 0.056 4.411 4.320 0.059 0.000 0.215 140 A C 1.024 178.643 177.584 0.057 0.000 1.191 140 A CA 1.524 53.588 52.037 0.045 0.000 0.613 140 A CB -0.353 18.656 19.000 0.015 0.000 0.829 140 A HN 0.779 nan 8.150 nan 0.000 0.442 141 C N -3.819 115.526 119.300 0.076 0.000 3.321 141 C HA 0.805 5.300 4.460 0.059 0.000 0.329 141 C C -1.009 174.049 174.990 0.113 0.000 1.394 141 C CA -1.350 57.717 59.018 0.081 0.000 1.291 141 C CB 1.023 28.810 27.740 0.079 0.000 1.606 141 C HN 0.463 nan 8.230 nan 0.000 0.463 142 R N 1.529 122.112 120.500 0.138 0.000 2.451 142 R HA 0.660 5.035 4.340 0.059 0.000 0.307 142 R C -0.855 175.575 176.300 0.216 0.000 0.965 142 R CA -0.529 55.680 56.100 0.181 0.000 0.865 142 R CB 1.414 31.800 30.300 0.145 0.000 1.174 142 R HN 0.679 nan 8.270 nan 0.000 0.455 143 I N 3.972 124.664 120.570 0.204 0.000 2.312 143 I HA 0.228 4.434 4.170 0.059 0.000 0.291 143 I C 0.033 176.274 176.117 0.206 0.000 1.031 143 I CA -0.668 60.705 61.300 0.120 0.000 1.293 143 I CB 1.097 39.122 38.000 0.041 0.000 1.403 143 I HN 0.281 nan 8.210 nan 0.000 0.484 144 V N 6.509 126.510 119.914 0.145 0.000 2.357 144 V HA 0.351 4.506 4.120 0.059 0.000 0.284 144 V C -0.101 176.007 176.094 0.024 0.000 1.018 144 V CA -0.313 62.080 62.300 0.154 0.000 0.841 144 V CB 1.688 33.720 31.823 0.348 0.000 0.991 144 V HN 0.852 nan 8.190 nan 0.000 0.437 145 C N 3.316 122.579 119.300 -0.060 0.000 2.411 145 C HA 0.515 5.010 4.460 0.059 0.000 0.330 145 C C 0.080 174.962 174.990 -0.180 0.000 1.224 145 C CA -1.145 57.704 59.018 -0.283 0.000 1.770 145 C CB 1.209 28.392 27.740 -0.928 0.000 2.297 145 C HN 0.844 nan 8.230 nan 0.000 0.507 146 D N 0.668 121.026 120.400 -0.070 0.000 2.351 146 D HA 0.188 4.863 4.640 0.059 0.000 0.251 146 D C 0.917 177.366 176.300 0.248 0.000 1.137 146 D CA -0.031 54.010 54.000 0.069 0.000 0.879 146 D CB 0.658 41.496 40.800 0.063 0.000 1.181 146 D HN 0.394 nan 8.370 nan 0.000 0.448 147 R N 1.708 122.363 120.500 0.260 0.000 2.319 147 R HA 0.110 4.485 4.340 0.059 0.000 0.204 147 R C -0.103 176.443 176.300 0.411 0.000 0.954 147 R CA 0.242 56.584 56.100 0.404 0.000 1.066 147 R CB -0.096 30.366 30.300 0.271 0.000 0.991 147 R HN 0.443 nan 8.270 nan 0.000 0.486 148 N N -0.039 118.786 118.700 0.209 0.000 2.405 148 N HA 0.127 4.903 4.740 0.059 0.000 0.285 148 N C -0.673 174.425 175.510 -0.686 0.000 1.262 148 N CA -0.275 52.715 53.050 -0.099 0.000 0.773 148 N CB 1.200 39.658 38.487 -0.049 0.000 1.490 148 N HN 0.032 nan 8.380 nan 0.000 0.486 149 E N 0.844 120.508 120.200 -0.893 0.000 2.413 149 E HA 0.114 4.499 4.350 0.059 0.000 0.263 149 E C -1.793 174.602 176.600 -0.341 0.000 1.015 149 E CA -0.979 54.928 56.400 -0.820 0.000 0.916 149 E CB -0.523 28.916 29.700 -0.436 0.000 0.947 149 E HN 0.376 nan 8.360 nan 0.000 0.440 150 P HA 0.080 nan 4.420 nan 0.000 0.255 150 P C -0.857 176.435 177.300 -0.013 0.000 1.301 150 P CA -0.283 62.732 63.100 -0.140 0.000 0.817 150 P CB -0.613 31.073 31.700 -0.023 0.000 1.259 151 Y N -1.727 118.645 120.300 0.122 0.000 3.125 151 Y HA -0.201 4.384 4.550 0.058 0.000 0.200 151 Y C 0.183 176.153 175.900 0.118 0.000 1.373 151 Y CA -0.002 58.202 58.100 0.173 0.000 1.180 151 Y CB -2.881 35.745 38.460 0.276 0.000 1.381 151 Y HN -0.041 nan 8.280 nan 0.000 0.501 152 T N 0.679 115.323 114.554 0.150 0.000 2.919 152 T HA 0.617 5.002 4.350 0.059 0.000 0.302 152 T C 0.556 175.266 174.700 0.018 0.000 1.031 152 T CA 0.112 62.264 62.100 0.087 0.000 1.127 152 T CB 1.406 70.296 68.868 0.037 0.000 0.952 152 T HN 0.549 nan 8.240 nan 0.000 0.540 153 A N 3.665 126.472 122.820 -0.023 0.000 2.342 153 A HA 0.792 5.147 4.320 0.059 0.000 0.323 153 A C -0.012 177.426 177.584 -0.244 0.000 1.125 153 A CA -0.862 51.065 52.037 -0.185 0.000 0.785 153 A CB 1.065 19.848 19.000 -0.361 0.000 1.221 153 A HN 0.822 nan 8.150 nan 0.000 0.463 154 R N 0.538 120.906 120.500 -0.220 0.000 2.867 154 R HA 0.736 5.112 4.340 0.059 0.000 0.268 154 R C -1.494 174.612 176.300 -0.324 0.000 1.014 154 R CA -0.666 55.273 56.100 -0.268 0.000 0.946 154 R CB 2.414 32.586 30.300 -0.213 0.000 1.208 154 R HN 0.706 nan 8.270 nan 0.000 0.477 155 I N 1.366 121.612 120.570 -0.541 0.000 2.647 155 I HA 0.525 4.730 4.170 0.059 0.000 0.295 155 I C -1.686 174.005 176.117 -0.710 0.000 1.078 155 I CA -0.779 60.273 61.300 -0.413 0.000 1.048 155 I CB 1.588 39.449 38.000 -0.233 0.000 1.239 155 I HN 0.461 nan 8.210 nan 0.000 0.421 156 F N 5.194 125.134 119.950 -0.017 0.000 2.578 156 F HA 0.667 5.228 4.527 0.057 0.000 0.311 156 F C 0.469 176.258 175.800 -0.018 0.000 1.094 156 F CA -0.683 57.312 58.000 -0.009 0.000 0.923 156 F CB 1.690 40.672 39.000 -0.030 0.000 1.230 156 F HN 0.430 nan 8.300 nan 0.000 0.450 157 A N 2.196 125.109 122.820 0.155 0.000 2.466 157 A HA 0.645 5.001 4.320 0.059 0.000 0.238 157 A C 0.467 178.066 177.584 0.025 0.000 1.074 157 A CA 0.370 52.456 52.037 0.083 0.000 0.774 157 A CB -0.369 18.678 19.000 0.077 0.000 1.015 157 A HN 2.261 nan 8.150 nan 0.000 0.498 158 A N -0.172 122.645 122.820 -0.005 0.000 2.477 158 A HA 0.453 4.808 4.320 0.059 0.000 0.685 158 A C 0.429 177.954 177.584 -0.100 0.000 0.171 158 A CA 0.318 52.314 52.037 -0.068 0.000 0.050 158 A CB -1.486 17.416 19.000 -0.165 0.000 3.966 158 A HN 2.951 nan 8.150 nan 0.000 0.547 159 G N -1.032 107.706 108.800 -0.104 0.000 2.706 159 G HA2 0.750 4.745 3.960 0.059 0.000 0.297 159 G HA3 0.750 4.745 3.960 0.059 0.000 0.297 159 G C -0.711 174.029 174.900 -0.267 0.000 1.403 159 G CA -0.566 44.460 45.100 -0.123 0.000 0.954 159 G HN 1.255 nan 8.290 nan 0.000 0.500 160 F N 2.101 121.959 119.950 -0.153 0.000 2.538 160 F HA 0.180 4.738 4.527 0.052 0.000 0.371 160 F C 1.452 176.832 175.800 -0.699 0.000 1.087 160 F CA -0.378 57.458 58.000 -0.273 0.000 1.250 160 F CB 0.688 39.636 39.000 -0.086 0.000 1.110 160 F HN 0.555 nan 8.300 nan 0.000 0.570 161 D N 0.989 120.972 120.400 -0.695 0.000 2.346 161 D HA -0.044 4.631 4.640 0.059 0.000 0.249 161 D C 1.401 177.344 176.300 -0.595 0.000 1.308 161 D CA 0.248 53.507 54.000 -1.234 0.000 0.987 161 D CB -0.029 40.448 40.800 -0.539 0.000 1.114 161 D HN 0.471 nan 8.370 nan 0.000 0.529 162 S N -0.765 114.727 115.700 -0.347 0.000 2.402 162 S HA -0.247 4.258 4.470 0.059 0.000 0.233 162 S C 1.658 176.188 174.600 -0.117 0.000 1.030 162 S CA 1.510 59.645 58.200 -0.107 0.000 1.003 162 S CB -0.988 62.214 63.200 0.003 0.000 0.813 162 S HN 0.642 nan 8.310 nan 0.000 0.477 163 S N 0.950 116.573 115.700 -0.129 0.000 2.660 163 S HA 0.307 4.812 4.470 0.059 0.000 0.227 163 S C 0.303 174.821 174.600 -0.137 0.000 0.948 163 S CA -0.297 57.835 58.200 -0.112 0.000 0.948 163 S CB -0.732 62.419 63.200 -0.081 0.000 0.779 163 S HN 0.613 nan 8.310 nan 0.000 0.487 164 K N -1.145 119.160 120.400 -0.158 0.000 3.129 164 K HA -0.208 4.147 4.320 0.059 0.000 0.273 164 K C 0.071 176.707 176.600 0.060 0.000 1.123 164 K CA 0.870 57.043 56.287 -0.191 0.000 0.800 164 K CB -3.099 29.043 32.500 -0.595 0.000 1.238 164 K HN 0.817 nan 8.250 nan 0.000 0.492 165 N N 1.045 119.822 118.700 0.129 0.000 2.225 165 N HA 0.717 5.492 4.740 0.059 0.000 0.298 165 N C -0.580 174.973 175.510 0.071 0.000 1.076 165 N CA -0.782 52.373 53.050 0.174 0.000 0.792 165 N CB 1.316 39.842 38.487 0.064 0.000 1.498 165 N HN 0.223 nan 8.380 nan 0.000 0.474 166 I N 0.979 121.538 120.570 -0.018 0.000 2.377 166 I HA 0.459 4.664 4.170 0.059 0.000 0.293 166 I C -0.926 175.152 176.117 -0.066 0.000 0.987 166 I CA -0.720 60.481 61.300 -0.165 0.000 1.185 166 I CB 1.442 39.192 38.000 -0.416 0.000 1.341 166 I HN 0.678 nan 8.210 nan 0.000 0.455 167 F N 7.839 127.690 119.950 -0.164 0.000 2.347 167 F HA 0.627 5.204 4.527 0.083 0.000 0.366 167 F C -0.538 175.175 175.800 -0.145 0.000 1.107 167 F CA -0.627 57.289 58.000 -0.139 0.000 1.058 167 F CB 1.108 40.061 39.000 -0.078 0.000 1.236 167 F HN 0.260 nan 8.300 nan 0.000 0.456 168 L N 5.503 126.239 121.223 -0.812 0.000 2.335 168 L HA 0.910 5.285 4.340 0.059 0.000 0.268 168 L C 0.298 176.605 176.870 -0.939 0.000 1.037 168 L CA 0.075 54.468 54.840 -0.744 0.000 0.895 168 L CB 0.258 42.037 42.059 -0.467 0.000 1.266 168 L HN 0.873 nan 8.230 nan 0.000 0.439 169 G N -0.522 107.445 108.800 -1.389 0.000 2.568 169 G HA2 0.747 4.742 3.960 0.059 0.000 0.313 169 G HA3 0.747 4.742 3.960 0.059 0.000 0.313 169 G C 0.585 175.346 174.900 -0.232 0.000 1.227 169 G CA 0.978 45.581 45.100 -0.827 0.000 0.979 169 G HN 1.830 nan 8.290 nan 0.000 0.486 170 E N -1.378 118.801 120.200 -0.036 0.000 4.080 170 E HA -0.488 3.897 4.350 0.059 0.000 0.216 170 E C 2.226 178.832 176.600 0.009 0.000 1.293 170 E CA 4.529 60.948 56.400 0.031 0.000 2.138 170 E CB -1.725 28.032 29.700 0.096 0.000 1.884 170 E HN 1.715 nan 8.360 nan 0.000 0.262 171 K N 0.305 120.715 120.400 0.016 0.000 2.098 171 K HA 0.726 5.081 4.320 0.059 0.000 0.203 171 K C 2.311 178.913 176.600 0.003 0.000 1.051 171 K CA 2.080 58.378 56.287 0.018 0.000 0.957 171 K CB -0.847 31.674 32.500 0.035 0.000 0.738 171 K HN 1.844 nan 8.250 nan 0.000 0.447 172 A N 0.508 123.313 122.820 -0.025 0.000 2.307 172 A HA 0.597 4.952 4.320 0.059 0.000 0.271 172 A C 0.896 178.481 177.584 0.001 0.000 1.188 172 A CA 0.168 52.191 52.037 -0.022 0.000 0.810 172 A CB -0.396 18.567 19.000 -0.062 0.000 1.123 172 A HN 1.178 nan 8.150 nan 0.000 0.509 173 A N -0.053 122.783 122.820 0.027 0.000 2.309 173 A HA 0.574 4.929 4.320 0.059 0.000 0.290 173 A C 0.032 177.636 177.584 0.033 0.000 1.206 173 A CA -0.280 51.829 52.037 0.119 0.000 0.850 173 A CB -0.199 18.925 19.000 0.208 0.000 1.118 173 A HN 0.674 nan 8.150 nan 0.000 0.523 174 K N 1.067 121.516 120.400 0.081 0.000 2.509 174 K HA 0.765 5.120 4.320 0.059 0.000 0.266 174 K C -1.269 175.387 176.600 0.093 0.000 0.987 174 K CA -0.560 55.603 56.287 -0.207 0.000 0.868 174 K CB 2.014 34.453 32.500 -0.102 0.000 1.421 174 K HN 0.928 nan 8.250 nan 0.000 0.444 175 W N -2.198 119.042 121.300 -0.100 0.000 3.189 175 W HA 0.568 5.266 4.660 0.064 0.000 0.314 175 W C -1.665 174.781 176.519 -0.122 0.000 1.204 175 W CA -1.033 56.258 57.345 -0.090 0.000 1.171 175 W CB -0.181 29.244 29.460 -0.057 0.000 1.394 175 W HN 0.580 nan 8.180 nan 0.000 0.568 176 K N 1.815 122.310 120.400 0.158 0.000 2.201 176 K HA 0.567 4.922 4.320 0.059 0.000 0.278 176 K C -0.499 176.254 176.600 0.255 0.000 1.027 176 K CA -0.573 55.770 56.287 0.094 0.000 0.909 176 K CB 0.175 32.687 32.500 0.020 0.000 1.062 176 K HN 0.637 nan 8.250 nan 0.000 0.465 177 N N 2.265 121.123 118.700 0.262 0.000 2.381 177 N HA 0.199 4.975 4.740 0.059 0.000 0.254 177 N C -1.585 173.989 175.510 0.106 0.000 1.264 177 N CA -1.434 51.758 53.050 0.236 0.000 0.942 177 N CB 0.946 39.584 38.487 0.252 0.000 1.190 177 N HN 0.404 nan 8.380 nan 0.000 0.495 178 P HA -0.174 nan 4.420 nan 0.000 0.218 178 P C 0.647 177.954 177.300 0.012 0.000 1.149 178 P CA 1.042 64.161 63.100 0.032 0.000 0.817 178 P CB -0.036 31.680 31.700 0.026 0.000 0.785 179 D N -0.820 119.602 120.400 0.035 0.000 2.311 179 D HA -0.132 4.544 4.640 0.059 0.000 0.212 179 D C 1.405 177.639 176.300 -0.109 0.000 0.972 179 D CA 1.503 55.514 54.000 0.019 0.000 0.887 179 D CB -0.555 40.313 40.800 0.114 0.000 0.915 179 D HN 0.286 nan 8.370 nan 0.000 0.497 180 G N 0.041 108.771 108.800 -0.117 0.000 2.238 180 G HA2 -0.214 3.781 3.960 0.059 0.000 0.217 180 G HA3 -0.214 3.781 3.960 0.059 0.000 0.217 180 G C 0.028 174.760 174.900 -0.281 0.000 0.996 180 G CA 0.114 45.077 45.100 -0.228 0.000 0.632 180 G HN 0.587 nan 8.290 nan 0.000 0.503 181 H N 0.652 119.715 119.070 -0.011 0.000 2.481 181 H HA 0.677 5.268 4.556 0.059 0.000 0.339 181 H C 0.925 176.194 175.328 -0.099 0.000 1.131 181 H CA -0.815 55.204 56.048 -0.048 0.000 1.301 181 H CB 0.778 30.524 29.762 -0.026 0.000 1.476 181 H HN 0.089 nan 8.280 nan 0.000 0.529 182 M N 1.793 121.330 119.600 -0.106 0.000 2.245 182 M HA 0.112 4.627 4.480 0.059 0.000 0.330 182 M C -0.157 175.835 176.300 -0.512 0.000 1.098 182 M CA 0.523 55.540 55.300 -0.471 0.000 1.172 182 M CB 0.460 32.529 32.600 -0.885 0.000 1.467 182 M HN 0.733 nan 8.290 nan 0.000 0.454 183 D N -0.597 119.309 120.400 -0.823 0.000 2.622 183 D HA 0.791 5.466 4.640 0.059 0.000 0.255 183 D C -1.064 174.495 176.300 -1.234 0.000 1.246 183 D CA 0.012 53.633 54.000 -0.631 0.000 0.795 183 D CB 2.057 42.764 40.800 -0.156 0.000 1.369 183 D HN 0.731 nan 8.370 nan 0.000 0.425 184 G N -0.192 108.149 108.800 -0.764 0.000 2.548 184 G HA2 0.560 4.556 3.960 0.059 0.000 0.301 184 G HA3 0.560 4.556 3.960 0.059 0.000 0.301 184 G C -1.716 173.008 174.900 -0.294 0.000 1.349 184 G CA -0.677 43.882 45.100 -0.901 0.000 0.792 184 G HN 0.434 nan 8.290 nan 0.000 0.481 185 L N 0.945 122.099 121.223 -0.116 0.000 2.342 185 L HA 0.524 4.899 4.340 0.059 0.000 0.271 185 L C 1.021 177.886 176.870 -0.009 0.000 1.008 185 L CA -1.062 53.794 54.840 0.027 0.000 0.818 185 L CB 2.065 44.185 42.059 0.103 0.000 1.296 185 L HN 0.788 nan 8.230 nan 0.000 0.427 186 T N -2.155 112.403 114.554 0.006 0.000 2.854 186 T HA -0.059 4.326 4.350 0.059 0.000 0.336 186 T C 1.322 176.021 174.700 -0.001 0.000 1.095 186 T CA -0.087 62.008 62.100 -0.007 0.000 1.118 186 T CB 0.294 69.170 68.868 0.013 0.000 1.025 186 T HN 0.730 nan 8.240 nan 0.000 0.549 187 T N 1.972 116.523 114.554 -0.005 0.000 2.565 187 T HA -0.172 4.214 4.350 0.059 0.000 0.265 187 T C 1.359 176.065 174.700 0.011 0.000 1.082 187 T CA 1.654 63.758 62.100 0.006 0.000 1.173 187 T CB -0.482 68.397 68.868 0.019 0.000 0.864 187 T HN 0.636 nan 8.240 nan 0.000 0.425 188 N N 0.109 118.816 118.700 0.011 0.000 2.562 188 N HA 0.456 5.231 4.740 0.059 0.000 0.299 188 N C 0.074 175.595 175.510 0.019 0.000 1.344 188 N CA -0.169 52.886 53.050 0.009 0.000 0.914 188 N CB 0.552 39.040 38.487 0.001 0.000 1.101 188 N HN 0.414 nan 8.380 nan 0.000 0.527 189 G N 0.035 108.846 108.800 0.017 0.000 2.643 189 G HA2 0.458 4.453 3.960 0.059 0.000 0.305 189 G HA3 0.458 4.453 3.960 0.059 0.000 0.305 189 G C -0.897 174.028 174.900 0.042 0.000 1.387 189 G CA -0.336 44.786 45.100 0.037 0.000 0.982 189 G HN 0.248 nan 8.290 nan 0.000 0.501 190 V N 1.142 121.095 119.914 0.065 0.000 2.488 190 V HA 0.662 4.817 4.120 0.059 0.000 0.277 190 V C 0.652 176.819 176.094 0.120 0.000 1.046 190 V CA -0.090 62.258 62.300 0.081 0.000 0.986 190 V CB 0.424 32.291 31.823 0.074 0.000 0.989 190 V HN 0.936 nan 8.190 nan 0.000 0.475 191 L N 5.831 127.156 121.223 0.170 0.000 2.401 191 L HA 1.021 5.396 4.340 0.059 0.000 0.266 191 L C -0.754 176.385 176.870 0.448 0.000 0.991 191 L CA -0.677 54.346 54.840 0.306 0.000 0.818 191 L CB 2.030 44.256 42.059 0.279 0.000 1.321 191 L HN 0.492 nan 8.230 nan 0.000 0.413 192 V N 2.470 122.565 119.914 0.302 0.000 3.007 192 V HA 0.914 5.069 4.120 0.059 0.000 0.311 192 V C -0.180 175.621 176.094 -0.488 0.000 1.120 192 V CA -0.309 61.941 62.300 -0.082 0.000 0.980 192 V CB 1.943 33.684 31.823 -0.135 0.000 1.033 192 V HN 1.519 nan 8.190 nan 0.000 0.429 193 M N 2.461 121.521 119.600 -0.900 0.000 2.520 193 M HA 0.664 5.179 4.480 0.059 0.000 0.283 193 M C -1.676 174.175 176.300 -0.749 0.000 1.237 193 M CA -0.184 54.569 55.300 -0.912 0.000 0.885 193 M CB 2.366 34.083 32.600 -1.472 0.000 1.727 193 M HN 0.630 nan 8.290 nan 0.000 0.468 194 H N 0.986 119.888 119.070 -0.279 0.000 2.489 194 H HA 0.651 5.243 4.556 0.059 0.000 0.343 194 H C -2.682 172.563 175.328 -0.138 0.000 1.086 194 H CA -1.448 54.502 56.048 -0.162 0.000 1.198 194 H CB 1.666 31.364 29.762 -0.107 0.000 1.490 194 H HN 0.606 nan 8.280 nan 0.000 0.504 195 P HA 0.384 nan 4.420 nan 0.000 0.321 195 P C 0.314 177.620 177.300 0.011 0.000 1.304 195 P CA -0.141 62.955 63.100 -0.007 0.000 0.759 195 P CB 0.941 32.632 31.700 -0.016 0.000 1.385 205 P HA 0.909 nan 4.420 nan 0.000 0.302 205 P C 0.725 178.020 177.300 -0.010 0.000 1.301 205 P CA 0.628 63.733 63.100 0.008 0.000 0.745 205 P CB 0.892 32.604 31.700 0.019 0.000 1.331 206 G N -2.567 106.224 108.800 -0.016 0.000 2.570 206 G HA2 0.511 4.506 3.960 0.059 0.000 0.310 206 G HA3 0.511 4.506 3.960 0.059 0.000 0.310 206 G C -1.976 172.898 174.900 -0.043 0.000 1.266 206 G CA -0.159 44.909 45.100 -0.052 0.000 0.825 206 G HN 0.628 nan 8.290 nan 0.000 0.483 207 V N -1.124 118.728 119.914 -0.103 0.000 3.012 207 V HA 0.789 4.944 4.120 0.059 0.000 0.307 207 V C -1.922 174.107 176.094 -0.109 0.000 1.166 207 V CA -0.981 61.307 62.300 -0.020 0.000 0.974 207 V CB 2.000 33.842 31.823 0.032 0.000 1.040 207 V HN 0.794 nan 8.190 nan 0.000 0.428 208 W N 5.006 126.323 121.300 0.028 0.000 2.512 208 W HA 0.844 5.539 4.660 0.058 0.000 0.335 208 W C 0.233 176.772 176.519 0.034 0.000 1.088 208 W CA -0.415 56.945 57.345 0.024 0.000 1.236 208 W CB 1.483 30.953 29.460 0.017 0.000 1.307 208 W HN 0.372 nan 8.180 nan 0.000 0.567 209 R N 1.355 122.031 120.500 0.293 0.000 2.771 209 R HA 0.258 4.634 4.340 0.059 0.000 0.274 209 R C -1.184 175.253 176.300 0.228 0.000 0.987 209 R CA -1.304 54.919 56.100 0.206 0.000 0.908 209 R CB 2.010 32.385 30.300 0.125 0.000 1.213 209 R HN 0.617 nan 8.270 nan 0.000 0.468 210 E N 2.431 122.754 120.200 0.206 0.000 2.227 210 E HA 0.266 4.651 4.350 0.059 0.000 0.282 210 E C -0.327 176.400 176.600 0.211 0.000 1.015 210 E CA -0.615 55.905 56.400 0.200 0.000 0.823 210 E CB 0.811 30.620 29.700 0.182 0.000 1.081 210 E HN 0.255 nan 8.360 nan 0.000 0.396 211 I N 3.852 124.522 120.570 0.167 0.000 2.395 211 I HA 0.060 4.265 4.170 0.059 0.000 0.289 211 I C 0.895 177.134 176.117 0.203 0.000 1.023 211 I CA -0.160 61.227 61.300 0.144 0.000 1.350 211 I CB 0.710 38.741 38.000 0.052 0.000 1.409 211 I HN 0.558 nan 8.210 nan 0.000 0.507 212 S N 5.312 121.184 115.700 0.288 0.000 2.655 212 S HA 0.288 4.793 4.470 0.059 0.000 0.265 212 S C 1.159 175.903 174.600 0.239 0.000 1.240 212 S CA -0.655 57.741 58.200 0.326 0.000 0.986 212 S CB 1.476 65.019 63.200 0.572 0.000 0.985 212 S HN 0.356 nan 8.310 nan 0.000 0.562 213 V N 0.034 120.065 119.914 0.195 0.000 2.594 213 V HA -0.129 4.026 4.120 0.059 0.000 0.253 213 V C 1.635 177.903 176.094 0.290 0.000 1.069 213 V CA 1.600 63.997 62.300 0.163 0.000 1.082 213 V CB -0.835 31.025 31.823 0.062 0.000 0.680 213 V HN 0.999 nan 8.190 nan 0.000 0.469 214 C N 0.511 120.017 119.300 0.344 0.000 2.668 214 C HA 0.585 5.080 4.460 0.059 0.000 0.301 214 C C 1.627 176.938 174.990 0.535 0.000 1.351 214 C CA -0.248 59.032 59.018 0.438 0.000 1.757 214 C CB -0.974 26.936 27.740 0.283 0.000 2.179 214 C HN 0.761 nan 8.230 nan 0.000 0.586 215 G N 2.078 111.109 108.800 0.384 0.000 2.225 215 G HA2 -0.189 3.807 3.960 0.059 0.000 0.264 215 G HA3 -0.189 3.807 3.960 0.059 0.000 0.264 215 G C -0.704 174.194 174.900 -0.004 0.000 1.060 215 G CA 0.127 45.177 45.100 -0.083 0.000 0.833 215 G HN 0.541 nan 8.290 nan 0.000 0.498 216 D N -1.264 119.205 120.400 0.116 0.000 2.228 216 D HA 0.576 5.252 4.640 0.059 0.000 0.247 216 D C 0.248 176.530 176.300 -0.030 0.000 0.995 216 D CA -0.325 53.685 54.000 0.017 0.000 0.903 216 D CB 1.887 42.697 40.800 0.017 0.000 1.205 216 D HN 0.077 nan 8.370 nan 0.000 0.459 217 V N 3.056 122.862 119.914 -0.181 0.000 2.304 217 V HA 0.253 4.408 4.120 0.059 0.000 0.269 217 V C -0.855 175.115 176.094 -0.207 0.000 1.036 217 V CA -0.453 61.786 62.300 -0.102 0.000 0.840 217 V CB -0.611 31.171 31.823 -0.068 0.000 1.036 217 V HN 0.435 nan 8.190 nan 0.000 0.466 218 Y N 1.964 122.302 120.300 0.064 0.000 2.387 218 Y HA 0.489 5.075 4.550 0.060 0.000 0.330 218 Y C 1.321 177.248 175.900 0.045 0.000 1.133 218 Y CA -0.829 57.295 58.100 0.040 0.000 1.152 218 Y CB 1.409 39.894 38.460 0.041 0.000 1.215 218 Y HN 0.652 nan 8.280 nan 0.000 0.466 219 T N 0.436 115.099 114.554 0.181 0.000 2.900 219 T HA 0.211 4.596 4.350 0.059 0.000 0.307 219 T C -0.007 174.770 174.700 0.128 0.000 1.065 219 T CA -0.779 61.396 62.100 0.125 0.000 1.105 219 T CB 0.423 69.340 68.868 0.082 0.000 0.979 219 T HN 0.493 nan 8.240 nan 0.000 0.544 220 L N 1.979 123.271 121.223 0.115 0.000 2.559 220 L HA 0.343 4.718 4.340 0.059 0.000 0.274 220 L C 1.480 178.385 176.870 0.057 0.000 1.205 220 L CA 0.027 54.922 54.840 0.092 0.000 0.907 220 L CB -0.075 42.039 42.059 0.091 0.000 1.153 220 L HN 0.973 nan 8.230 nan 0.000 0.490 221 R N 3.645 124.170 120.500 0.042 0.000 2.649 221 R HA 0.165 4.541 4.340 0.059 0.000 0.270 221 R C 0.256 176.563 176.300 0.010 0.000 1.105 221 R CA -0.614 55.498 56.100 0.018 0.000 1.193 221 R CB -0.027 30.278 30.300 0.010 0.000 1.120 221 R HN 0.628 nan 8.270 nan 0.000 0.561 222 E N 1.504 121.706 120.200 0.003 0.000 2.918 222 E HA -0.077 4.308 4.350 0.059 0.000 0.232 222 E C 1.276 177.868 176.600 -0.013 0.000 1.073 222 E CA 1.089 57.486 56.400 -0.004 0.000 0.949 222 E CB -0.239 29.458 29.700 -0.005 0.000 0.937 222 E HN 0.859 nan 8.360 nan 0.000 0.536 223 T N 2.056 116.595 114.554 -0.024 0.000 3.093 223 T HA -0.173 4.213 4.350 0.059 0.000 0.270 223 T C 1.373 176.044 174.700 -0.049 0.000 1.170 223 T CA 1.859 63.931 62.100 -0.047 0.000 1.072 223 T CB -0.339 68.480 68.868 -0.081 0.000 0.863 223 T HN 0.403 nan 8.240 nan 0.000 0.562 224 R N -1.016 119.464 120.500 -0.033 0.000 2.635 224 R HA 0.815 5.190 4.340 0.059 0.000 0.393 224 R C 0.664 176.954 176.300 -0.018 0.000 1.070 224 R CA 0.973 57.056 56.100 -0.029 0.000 1.118 224 R CB -1.059 29.223 30.300 -0.030 0.000 1.341 224 R HN 1.017 nan 8.270 nan 0.000 0.628 225 S N -0.961 114.731 115.700 -0.013 0.000 4.572 225 S HA 0.799 5.305 4.470 0.059 0.000 0.234 225 S C 1.560 176.159 174.600 -0.002 0.000 1.071 225 S CA 0.907 59.103 58.200 -0.006 0.000 1.087 225 S CB -0.849 62.347 63.200 -0.006 0.000 1.979 225 S HN 1.819 nan 8.310 nan 0.000 0.503 226 A N -0.716 122.104 122.820 -0.001 0.000 4.529 226 A HA 0.104 4.459 4.320 0.059 0.000 0.369 226 A C 2.068 179.655 177.584 0.006 0.000 1.648 226 A CA 5.008 57.046 52.037 0.001 0.000 0.786 226 A CB -2.305 16.695 19.000 -0.001 0.000 1.518 226 A HN 2.994 nan 8.150 nan 0.000 0.515 227 Q N -2.851 116.956 119.800 0.011 0.000 2.470 227 Q HA 0.505 4.880 4.340 0.059 0.000 0.294 227 Q C 0.457 176.471 176.000 0.023 0.000 1.356 227 Q CA 2.534 58.349 55.803 0.020 0.000 0.805 227 Q CB -3.017 25.732 28.738 0.018 0.000 1.157 227 Q HN 3.251 nan 8.270 nan 0.000 0.431 228 Q N -1.424 118.385 119.800 0.015 0.000 2.887 228 Q HA 0.583 4.958 4.340 0.059 0.000 0.211 228 Q C -0.190 175.787 176.000 -0.039 0.000 0.879 228 Q CA -0.037 55.763 55.803 -0.006 0.000 1.210 228 Q CB -0.026 28.705 28.738 -0.012 0.000 1.663 228 Q HN 1.878 nan 8.270 nan 0.000 0.582 229 R N 0.981 121.422 120.500 -0.097 0.000 2.801 229 R HA 0.718 5.093 4.340 0.059 0.000 0.273 229 R C 1.066 177.300 176.300 -0.110 0.000 1.080 229 R CA 0.338 56.347 56.100 -0.151 0.000 1.197 229 R CB -0.047 29.996 30.300 -0.429 0.000 1.109 229 R HN 1.082 nan 8.270 nan 0.000 0.535 230 G N -0.959 107.820 108.800 -0.035 0.000 2.653 230 G HA2 0.415 4.411 3.960 0.059 0.000 0.265 230 G HA3 0.415 4.411 3.960 0.059 0.000 0.265 230 G C -0.557 174.381 174.900 0.064 0.000 1.237 230 G CA -0.288 44.829 45.100 0.028 0.000 0.946 230 G HN 0.766 nan 8.290 nan 0.000 0.522 231 K N -0.428 120.018 120.400 0.077 0.000 2.154 231 K HA 0.550 4.905 4.320 0.059 0.000 0.264 231 K C 0.345 177.024 176.600 0.132 0.000 1.008 231 K CA -0.742 55.593 56.287 0.081 0.000 0.937 231 K CB 0.662 33.173 32.500 0.017 0.000 1.002 231 K HN 0.557 nan 8.250 nan 0.000 0.469 232 L N 1.958 123.214 121.223 0.054 0.000 2.455 232 L HA 0.181 4.556 4.340 0.059 0.000 0.272 232 L C -0.410 176.367 176.870 -0.154 0.000 1.174 232 L CA -0.438 54.256 54.840 -0.242 0.000 0.869 232 L CB 0.979 42.865 42.059 -0.289 0.000 1.130 232 L HN 0.500 nan 8.230 nan 0.000 0.474 233 V N 5.164 124.971 119.914 -0.179 0.000 2.258 233 V HA 0.116 4.271 4.120 0.059 0.000 0.258 233 V C 1.318 177.339 176.094 -0.123 0.000 1.121 233 V CA 0.363 62.599 62.300 -0.106 0.000 0.942 233 V CB 0.403 32.186 31.823 -0.067 0.000 1.170 233 V HN 0.998 nan 8.190 nan 0.000 0.487 234 E N 2.359 122.495 120.200 -0.106 0.000 2.265 234 E HA -0.187 4.198 4.350 0.059 0.000 0.196 234 E C 2.002 178.561 176.600 -0.068 0.000 0.996 234 E CA 1.364 57.710 56.400 -0.090 0.000 0.832 234 E CB -0.141 29.520 29.700 -0.065 0.000 0.756 234 E HN 0.895 nan 8.360 nan 0.000 0.491 235 S N -0.740 114.923 115.700 -0.062 0.000 2.603 235 S HA 0.186 4.691 4.470 0.059 0.000 0.220 235 S C 0.372 174.935 174.600 -0.062 0.000 0.967 235 S CA 0.057 58.224 58.200 -0.054 0.000 0.920 235 S CB 0.062 63.234 63.200 -0.045 0.000 0.773 235 S HN 0.594 nan 8.310 nan 0.000 0.529 236 E N 0.895 121.052 120.200 -0.071 0.000 2.317 236 E HA 0.523 4.909 4.350 0.059 0.000 0.270 236 E C -0.890 175.664 176.600 -0.076 0.000 0.885 236 E CA -0.755 55.599 56.400 -0.076 0.000 0.760 236 E CB 2.259 31.921 29.700 -0.063 0.000 1.227 236 E HN 0.406 nan 8.360 nan 0.000 0.434 237 T N -1.492 113.015 114.554 -0.078 0.000 2.907 237 T HA 0.252 4.637 4.350 0.059 0.000 0.290 237 T C 0.474 175.128 174.700 -0.076 0.000 1.066 237 T CA -1.064 60.990 62.100 -0.076 0.000 1.012 237 T CB 0.853 69.676 68.868 -0.074 0.000 1.184 237 T HN 0.498 nan 8.240 nan 0.000 0.522 238 N N 0.292 118.920 118.700 -0.120 0.000 2.466 238 N HA 0.036 4.812 4.740 0.059 0.000 0.211 238 N C -0.228 175.175 175.510 -0.179 0.000 1.256 238 N CA -0.250 52.689 53.050 -0.185 0.000 0.840 238 N CB -0.546 37.715 38.487 -0.376 0.000 1.079 238 N HN 0.385 nan 8.380 nan 0.000 0.466 239 V N 1.463 121.318 119.914 -0.098 0.000 2.488 239 V HA 0.112 4.267 4.120 0.059 0.000 0.277 239 V C 0.741 176.827 176.094 -0.013 0.000 1.046 239 V CA -0.619 61.633 62.300 -0.080 0.000 0.986 239 V CB 1.207 32.997 31.823 -0.055 0.000 0.989 239 V HN 0.275 nan 8.190 nan 0.000 0.475 240 L N 5.851 127.001 121.223 -0.121 0.000 2.363 240 L HA 0.314 4.689 4.340 0.059 0.000 0.286 240 L C 0.489 177.429 176.870 0.116 0.000 1.106 240 L CA 0.217 54.981 54.840 -0.127 0.000 0.859 240 L CB 0.204 41.857 42.059 -0.678 0.000 1.223 240 L HN 0.688 nan 8.230 nan 0.000 0.446 241 Q N 2.262 122.211 119.800 0.248 0.000 2.288 241 Q HA 0.040 4.415 4.340 0.059 0.000 0.258 241 Q C -0.169 176.019 176.000 0.314 0.000 0.957 241 Q CA -0.516 55.432 55.803 0.242 0.000 0.919 241 Q CB 1.082 29.929 28.738 0.182 0.000 1.185 241 Q HN 0.498 nan 8.270 nan 0.000 0.408 242 D N 2.615 123.173 120.400 0.263 0.000 2.772 242 D HA -0.043 4.633 4.640 0.059 0.000 0.227 242 D C 0.830 177.188 176.300 0.096 0.000 1.114 242 D CA 1.950 56.032 54.000 0.136 0.000 0.832 242 D CB 0.044 40.859 40.800 0.026 0.000 1.154 242 D HN 0.761 nan 8.370 nan 0.000 0.514 243 G N 2.319 111.158 108.800 0.065 0.000 2.175 243 G HA2 -0.257 3.739 3.960 0.059 0.000 0.244 243 G HA3 -0.257 3.739 3.960 0.059 0.000 0.244 243 G C 0.524 175.457 174.900 0.055 0.000 0.982 243 G CA 0.136 45.262 45.100 0.044 0.000 0.641 243 G HN 0.673 nan 8.290 nan 0.000 0.527 244 S N -0.207 115.562 115.700 0.114 0.000 2.584 244 S HA 0.623 5.128 4.470 0.059 0.000 0.270 244 S C 0.464 175.038 174.600 -0.045 0.000 1.346 244 S CA 0.130 58.310 58.200 -0.033 0.000 1.018 244 S CB 0.766 63.936 63.200 -0.050 0.000 0.899 244 S HN 0.442 nan 8.310 nan 0.000 0.542 245 L N 2.504 123.608 121.223 -0.198 0.000 2.362 245 L HA 0.609 4.985 4.340 0.059 0.000 0.271 245 L C -1.015 175.809 176.870 -0.076 0.000 1.002 245 L CA -0.530 54.246 54.840 -0.107 0.000 0.818 245 L CB 1.492 43.465 42.059 -0.143 0.000 1.298 245 L HN 0.524 nan 8.230 nan 0.000 0.420 246 I N 1.412 122.047 120.570 0.108 0.000 2.439 246 I HA 0.190 4.395 4.170 0.059 0.000 0.283 246 I C -0.788 175.485 176.117 0.262 0.000 1.023 246 I CA -0.379 61.027 61.300 0.177 0.000 1.100 246 I CB 1.897 39.968 38.000 0.118 0.000 1.238 246 I HN 0.494 nan 8.210 nan 0.000 0.445 247 D N 6.564 127.188 120.400 0.373 0.000 2.365 247 D HA 0.249 4.924 4.640 0.059 0.000 0.237 247 D C 0.617 176.967 176.300 0.083 0.000 1.190 247 D CA -0.142 53.956 54.000 0.165 0.000 0.867 247 D CB 0.944 41.694 40.800 -0.084 0.000 1.050 247 D HN 0.506 nan 8.370 nan 0.000 0.491 248 L N 3.745 125.005 121.223 0.061 0.000 2.627 248 L HA 0.113 4.489 4.340 0.059 0.000 0.233 248 L C 0.514 177.383 176.870 -0.001 0.000 1.144 248 L CA -0.356 54.504 54.840 0.033 0.000 0.892 248 L CB -0.488 41.589 42.059 0.029 0.000 1.039 248 L HN 0.791 nan 8.230 nan 0.000 0.442 249 C N 0.765 120.052 119.300 -0.021 0.000 3.443 249 C HA -0.082 4.414 4.460 0.059 0.000 0.300 249 C C 1.223 176.191 174.990 -0.037 0.000 1.072 249 C CA 0.159 59.150 59.018 -0.045 0.000 2.449 249 C CB -1.770 25.944 27.740 -0.043 0.000 1.474 249 C HN 0.952 nan 8.230 nan 0.000 0.523 250 G N 1.553 110.332 108.800 -0.034 0.000 3.110 250 G HA2 0.554 4.549 3.960 0.059 0.000 0.205 250 G HA3 0.554 4.549 3.960 0.059 0.000 0.205 250 G C 0.075 174.963 174.900 -0.020 0.000 1.019 250 G CA 1.093 46.175 45.100 -0.031 0.000 0.826 250 G HN 2.828 nan 8.290 nan 0.000 0.481 251 A N -0.506 122.309 122.820 -0.008 0.000 2.566 251 A HA 0.802 5.157 4.320 0.059 0.000 0.297 251 A C -0.678 176.932 177.584 0.044 0.000 1.059 251 A CA 0.424 52.468 52.037 0.012 0.000 0.691 251 A CB 1.346 20.346 19.000 -0.000 0.000 1.282 251 A HN 0.724 nan 8.150 nan 0.000 0.401 252 T N 1.667 116.263 114.554 0.070 0.000 2.912 252 T HA 0.732 5.117 4.350 0.059 0.000 0.288 252 T C -0.705 174.073 174.700 0.130 0.000 1.030 252 T CA -0.289 61.878 62.100 0.112 0.000 1.020 252 T CB 0.833 69.782 68.868 0.136 0.000 1.056 252 T HN 0.528 nan 8.240 nan 0.000 0.480 253 L N 2.630 123.946 121.223 0.155 0.000 2.408 253 L HA 0.655 5.030 4.340 0.059 0.000 0.268 253 L C -1.098 175.868 176.870 0.160 0.000 0.986 253 L CA -1.165 53.777 54.840 0.171 0.000 0.820 253 L CB 1.791 43.977 42.059 0.212 0.000 1.303 253 L HN 0.384 nan 8.230 nan 0.000 0.411 254 L N 2.916 124.223 121.223 0.141 0.000 2.282 254 L HA 0.467 4.842 4.340 0.059 0.000 0.288 254 L C -0.826 176.143 176.870 0.164 0.000 1.033 254 L CA 0.082 54.992 54.840 0.117 0.000 0.807 254 L CB 1.342 43.435 42.059 0.057 0.000 1.209 254 L HN 0.663 nan 8.230 nan 0.000 0.423 255 W N 7.452 128.745 121.300 -0.012 0.000 2.417 255 W HA 0.502 5.197 4.660 0.059 0.000 0.317 255 W C -1.113 175.390 176.519 -0.027 0.000 1.121 255 W CA -0.816 56.518 57.345 -0.019 0.000 1.208 255 W CB 1.205 30.653 29.460 -0.019 0.000 1.253 255 W HN 0.545 nan 8.180 nan 0.000 0.533 256 R N 4.281 124.162 120.500 -1.032 0.000 2.483 256 R HA 0.315 4.691 4.340 0.059 0.000 0.303 256 R C 0.449 176.108 176.300 -1.068 0.000 0.987 256 R CA -0.470 55.153 56.100 -0.796 0.000 0.881 256 R CB 1.422 31.458 30.300 -0.440 0.000 1.177 256 R HN 0.655 nan 8.270 nan 0.000 0.451 257 T N 0.628 114.831 114.554 -0.585 0.000 2.906 257 T HA 0.220 4.605 4.350 0.059 0.000 0.320 257 T C 1.357 175.907 174.700 -0.250 0.000 1.088 257 T CA 0.428 62.374 62.100 -0.257 0.000 1.120 257 T CB 0.534 69.419 68.868 0.028 0.000 1.000 257 T HN 0.617 nan 8.240 nan 0.000 0.550 258 A N 1.227 123.945 122.820 -0.170 0.000 2.015 258 A HA 0.252 4.608 4.320 0.059 0.000 0.219 258 A C 2.319 179.888 177.584 -0.025 0.000 1.163 258 A CA 2.004 53.931 52.037 -0.183 0.000 0.646 258 A CB -1.196 17.690 19.000 -0.190 0.000 0.806 258 A HN 1.001 nan 8.150 nan 0.000 0.448 259 D N -0.917 119.538 120.400 0.093 0.000 2.224 259 D HA 0.162 4.837 4.640 0.059 0.000 0.205 259 D C 2.013 178.436 176.300 0.205 0.000 0.965 259 D CA 1.464 55.603 54.000 0.231 0.000 0.852 259 D CB -0.916 39.961 40.800 0.129 0.000 0.947 259 D HN 0.519 nan 8.370 nan 0.000 0.494 260 G N 0.779 109.605 108.800 0.043 0.000 2.552 260 G HA2 -0.170 3.825 3.960 0.059 0.000 0.216 260 G HA3 -0.170 3.825 3.960 0.059 0.000 0.216 260 G C 1.851 176.787 174.900 0.060 0.000 1.240 260 G CA 1.129 46.237 45.100 0.013 0.000 0.796 260 G HN 0.507 nan 8.290 nan 0.000 0.568 261 L N -0.646 120.545 121.223 -0.054 0.000 2.034 261 L HA -0.204 4.171 4.340 0.059 0.000 0.217 261 L C 2.779 179.646 176.870 -0.005 0.000 1.077 261 L CA 1.494 56.272 54.840 -0.103 0.000 0.769 261 L CB -0.664 41.243 42.059 -0.253 0.000 0.890 261 L HN 0.191 nan 8.230 nan 0.000 0.435 262 F N -0.861 119.099 119.950 0.016 0.000 2.161 262 F HA -0.273 4.290 4.527 0.060 0.000 0.300 262 F C 2.481 178.219 175.800 -0.102 0.000 1.089 262 F CA 1.277 59.259 58.000 -0.031 0.000 1.282 262 F CB -0.043 38.951 39.000 -0.009 0.000 1.010 262 F HN 0.172 nan 8.300 nan 0.000 0.485 263 H N -1.510 117.661 119.070 0.168 0.000 2.283 263 H HA 0.063 4.654 4.556 0.059 0.000 0.320 263 H C 1.038 176.392 175.328 0.043 0.000 1.074 263 H CA 1.297 57.394 56.048 0.081 0.000 1.476 263 H CB -0.855 28.939 29.762 0.053 0.000 1.465 263 H HN -0.048 nan 8.280 nan 0.000 0.573 264 T N 0.633 115.285 114.554 0.163 0.000 2.913 264 T HA 0.416 4.801 4.350 0.059 0.000 0.287 264 T C -2.374 172.348 174.700 0.037 0.000 1.008 264 T CA -1.792 60.352 62.100 0.072 0.000 1.067 264 T CB 2.235 71.131 68.868 0.046 0.000 0.996 264 T HN 0.026 nan 8.240 nan 0.000 0.513 265 P HA 0.347 nan 4.420 nan 0.000 0.336 265 P C 0.048 177.337 177.300 -0.018 0.000 1.288 265 P CA -0.524 62.569 63.100 -0.011 0.000 0.766 265 P CB 0.215 31.910 31.700 -0.009 0.000 1.461 266 T N -4.330 110.209 114.554 -0.026 0.000 3.591 266 T HA 0.493 4.879 4.350 0.059 0.000 0.232 266 T C 0.778 175.473 174.700 -0.009 0.000 1.116 266 T CA -0.007 62.080 62.100 -0.021 0.000 1.063 266 T CB -1.055 67.796 68.868 -0.028 0.000 1.227 266 T HN 0.428 nan 8.240 nan 0.000 0.685 267 Q N 1.762 121.560 119.800 -0.004 0.000 2.505 267 Q HA 0.482 4.857 4.340 0.059 0.000 0.184 267 Q C 2.516 178.518 176.000 0.004 0.000 0.878 267 Q CA 0.569 56.373 55.803 0.001 0.000 0.811 267 Q CB -1.293 27.446 28.738 0.002 0.000 1.118 267 Q HN 0.606 nan 8.270 nan 0.000 0.605 268 K N 0.422 120.825 120.400 0.005 0.000 2.173 268 K HA -0.172 4.184 4.320 0.059 0.000 0.207 268 K C 2.198 178.802 176.600 0.007 0.000 1.046 268 K CA 3.154 59.446 56.287 0.007 0.000 0.929 268 K CB -2.201 30.305 32.500 0.009 0.000 0.720 268 K HN 1.131 nan 8.250 nan 0.000 0.453 269 H N -0.927 118.145 119.070 0.004 0.000 2.312 269 H HA 0.165 4.757 4.556 0.059 0.000 0.299 269 H C 2.738 178.070 175.328 0.006 0.000 1.051 269 H CA 3.480 59.530 56.048 0.002 0.000 1.227 269 H CB -0.988 28.770 29.762 -0.006 0.000 1.389 269 H HN 0.782 nan 8.280 nan 0.000 0.524 270 I N 1.307 121.880 120.570 0.005 0.000 2.423 270 I HA 0.105 4.310 4.170 0.059 0.000 0.254 270 I C 2.588 178.714 176.117 0.016 0.000 1.151 270 I CA 3.004 64.311 61.300 0.012 0.000 1.421 270 I CB -2.247 35.759 38.000 0.010 0.000 1.079 270 I HN 0.956 nan 8.210 nan 0.000 0.431 271 E N 0.721 120.928 120.200 0.012 0.000 2.017 271 E HA -0.031 4.354 4.350 0.059 0.000 0.193 271 E C 2.567 179.177 176.600 0.017 0.000 0.997 271 E CA 1.940 58.348 56.400 0.014 0.000 0.804 271 E CB -1.231 28.475 29.700 0.011 0.000 0.757 271 E HN 1.349 nan 8.360 nan 0.000 0.448 272 A N 0.222 123.051 122.820 0.015 0.000 1.968 272 A HA 0.315 4.670 4.320 0.059 0.000 0.217 272 A C 2.744 180.341 177.584 0.022 0.000 1.169 272 A CA 2.371 54.418 52.037 0.017 0.000 0.638 272 A CB -0.803 18.204 19.000 0.013 0.000 0.812 272 A HN 1.271 nan 8.150 nan 0.000 0.446 273 L N -0.939 120.297 121.223 0.022 0.000 2.265 273 L HA 0.112 4.488 4.340 0.059 0.000 0.215 273 L C 2.787 179.683 176.870 0.043 0.000 1.117 273 L CA 2.409 57.266 54.840 0.028 0.000 0.782 273 L CB -2.542 39.532 42.059 0.025 0.000 0.914 273 L HN 0.696 nan 8.230 nan 0.000 0.441 274 R N -0.324 120.200 120.500 0.039 0.000 2.357 274 R HA 0.185 4.561 4.340 0.059 0.000 0.202 274 R C 2.218 178.547 176.300 0.049 0.000 1.047 274 R CA 1.863 57.990 56.100 0.044 0.000 1.034 274 R CB -2.053 28.267 30.300 0.034 0.000 0.875 274 R HN 1.068 nan 8.270 nan 0.000 0.473 275 Q N -0.335 119.495 119.800 0.050 0.000 2.234 275 Q HA 0.024 4.399 4.340 0.059 0.000 0.206 275 Q C 1.665 177.712 176.000 0.078 0.000 0.980 275 Q CA 1.540 57.376 55.803 0.055 0.000 0.869 275 Q CB -1.152 27.616 28.738 0.049 0.000 0.912 275 Q HN 0.992 nan 8.270 nan 0.000 0.436 276 E N 0.000 120.262 120.200 0.103 0.000 2.725 276 E HA 0.000 4.385 4.350 0.059 0.000 0.291 276 E CA 0.000 56.489 56.400 0.148 0.000 0.976 276 E CB 0.000 29.814 29.700 0.191 0.000 0.812 276 E HN 0.000 nan 8.360 nan 0.000 0.440