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 3jwe_1_B DATA FIRST_RESID 28 DATA SEQUENCE DLPHLVNADG QYLFCRYWKP TGTPKALIFV SHGAGEHSGR YEELARMLMG DATA SEQUENCE LDLLVFAHDH VGHGQSEGER MVVSDFHVFV RDVLQHVDSM QKDYPGLPVF DATA SEQUENCE LLGHSMGGAI AILTAAERPG HFAGMVLISP LVLANPESAT TFKVLAAKVL DATA SEQUENCE NLVLPNLSLG PIDSSVLSRN KTEVDIYNSD PLICRAGLKV CFGIQLLNAV DATA SEQUENCE SRVERALPKL TVPFLLLQGS ADRLCDSKGA YLLMELAKSQ DKTLKIYEGA DATA SEQUENCE YHVLHKELPE VTNSVFHEIN MWVSQRTA 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 28 D HA 0.000 nan 4.640 nan 0.000 0.175 28 D C 0.000 176.379 176.300 0.131 0.000 2.045 28 D CA 0.000 54.040 54.000 0.067 0.000 0.868 28 D CB 0.000 40.809 40.800 0.016 0.000 0.688 29 L N 2.229 123.563 121.223 0.185 0.000 2.358 29 L HA 0.497 4.828 4.340 -0.014 0.000 0.268 29 L C -2.128 174.939 176.870 0.329 0.000 1.032 29 L CA -1.681 53.323 54.840 0.274 0.000 0.805 29 L CB 1.218 43.515 42.059 0.396 0.000 1.253 29 L HN -0.117 nan 8.230 nan 0.000 0.452 30 P HA 0.135 nan 4.420 nan 0.000 0.267 30 P C -1.285 176.072 177.300 0.094 0.000 1.205 30 P CA 0.302 63.470 63.100 0.113 0.000 0.765 30 P CB 0.333 32.076 31.700 0.072 0.000 0.828 31 H N 1.532 120.631 119.070 0.049 0.000 2.948 31 H HA 0.707 5.254 4.556 -0.015 0.000 0.315 31 H C -1.529 173.800 175.328 0.002 0.000 1.360 31 H CA -1.142 54.932 56.048 0.044 0.000 1.125 31 H CB 0.824 30.700 29.762 0.189 0.000 1.844 31 H HN 0.279 nan 8.280 nan 0.000 0.529 32 L N -0.859 120.360 121.223 -0.007 0.000 2.424 32 L HA 0.739 5.071 4.340 -0.014 0.000 0.258 32 L C -1.489 175.314 176.870 -0.111 0.000 0.995 32 L CA -1.087 53.676 54.840 -0.128 0.000 0.821 32 L CB 2.035 43.951 42.059 -0.238 0.000 1.383 32 L HN 0.359 nan 8.230 nan 0.000 0.410 33 V N 2.919 122.717 119.914 -0.192 0.000 2.357 33 V HA 0.447 4.558 4.120 -0.014 0.000 0.284 33 V C -0.101 175.891 176.094 -0.169 0.000 1.018 33 V CA -0.495 61.633 62.300 -0.287 0.000 0.841 33 V CB 0.910 32.471 31.823 -0.437 0.000 0.991 33 V HN 1.032 nan 8.190 nan 0.000 0.437 34 N N 4.756 123.376 118.700 -0.133 0.000 2.354 34 N HA 0.247 4.978 4.740 -0.014 0.000 0.246 34 N C 1.249 176.721 175.510 -0.062 0.000 1.285 34 N CA 0.161 53.158 53.050 -0.087 0.000 0.925 34 N CB 0.992 39.436 38.487 -0.071 0.000 1.174 34 N HN 0.542 nan 8.380 nan 0.000 0.478 35 A N -0.182 122.615 122.820 -0.038 0.000 2.032 35 A HA -0.179 4.132 4.320 -0.014 0.000 0.221 35 A C 1.001 178.573 177.584 -0.020 0.000 1.165 35 A CA 1.630 53.653 52.037 -0.023 0.000 0.645 35 A CB -0.560 18.436 19.000 -0.007 0.000 0.807 35 A HN 0.745 nan 8.150 nan 0.000 0.453 36 D N -1.190 119.198 120.400 -0.020 0.000 2.328 36 D HA 0.274 4.905 4.640 -0.014 0.000 0.221 36 D C 1.291 177.587 176.300 -0.007 0.000 1.072 36 D CA 0.916 54.910 54.000 -0.010 0.000 0.850 36 D CB -0.113 40.683 40.800 -0.007 0.000 0.922 36 D HN 0.574 nan 8.370 nan 0.000 0.516 37 G N 1.437 110.222 108.800 -0.025 0.000 2.153 37 G HA2 -0.315 3.636 3.960 -0.014 0.000 0.252 37 G HA3 -0.315 3.636 3.960 -0.014 0.000 0.252 37 G C 0.160 175.055 174.900 -0.008 0.000 0.994 37 G CA -0.004 45.078 45.100 -0.030 0.000 0.698 37 G HN 0.364 nan 8.290 nan 0.000 0.521 38 Q N -0.970 118.828 119.800 -0.003 0.000 2.230 38 Q HA 0.584 4.915 4.340 -0.014 0.000 0.253 38 Q C -0.569 175.458 176.000 0.045 0.000 0.919 38 Q CA -0.796 55.049 55.803 0.070 0.000 0.908 38 Q CB 1.103 29.882 28.738 0.070 0.000 1.245 38 Q HN 0.349 nan 8.270 nan 0.000 0.437 39 Y N 1.629 121.948 120.300 0.032 0.000 2.336 39 Y HA 0.242 4.783 4.550 -0.015 0.000 0.335 39 Y C -0.215 175.728 175.900 0.072 0.000 1.046 39 Y CA -0.208 57.922 58.100 0.051 0.000 1.198 39 Y CB 0.579 39.050 38.460 0.017 0.000 1.182 39 Y HN 0.343 nan 8.280 nan 0.000 0.502 40 L N 5.269 126.598 121.223 0.176 0.000 2.313 40 L HA 0.315 4.646 4.340 -0.014 0.000 0.283 40 L C -0.503 176.498 176.870 0.217 0.000 1.013 40 L CA -0.885 54.038 54.840 0.137 0.000 0.816 40 L CB 1.058 43.056 42.059 -0.102 0.000 1.236 40 L HN 0.514 nan 8.230 nan 0.000 0.419 41 F N 3.510 123.554 119.950 0.156 0.000 2.504 41 F HA 0.255 4.773 4.527 -0.015 0.000 0.369 41 F C 0.120 176.008 175.800 0.147 0.000 1.082 41 F CA -0.275 57.818 58.000 0.155 0.000 1.216 41 F CB 0.478 39.547 39.000 0.116 0.000 1.108 41 F HN 0.410 nan 8.300 nan 0.000 0.554 42 C N 6.618 125.471 119.300 -0.745 0.000 2.397 42 C HA 0.714 5.165 4.460 -0.014 0.000 0.343 42 C C -0.016 174.379 174.990 -0.991 0.000 1.188 42 C CA -0.872 57.782 59.018 -0.608 0.000 1.992 42 C CB 1.496 29.093 27.740 -0.238 0.000 2.358 42 C HN 0.888 nan 8.230 nan 0.000 0.518 43 R N 0.523 120.527 120.500 -0.827 0.000 2.628 43 R HA 0.637 4.969 4.340 -0.014 0.000 0.288 43 R C -2.011 173.615 176.300 -1.123 0.000 0.980 43 R CA -0.397 55.181 56.100 -0.870 0.000 0.891 43 R CB 1.509 31.388 30.300 -0.702 0.000 1.188 43 R HN 0.783 nan 8.270 nan 0.000 0.450 44 Y N 1.342 121.278 120.300 -0.606 0.000 2.524 44 Y HA 0.453 4.995 4.550 -0.014 0.000 0.347 44 Y C -0.551 175.105 175.900 -0.407 0.000 1.005 44 Y CA -0.691 57.234 58.100 -0.291 0.000 1.025 44 Y CB 2.068 40.477 38.460 -0.085 0.000 1.275 44 Y HN 0.426 nan 8.280 nan 0.000 0.460 45 W N 3.645 125.055 121.300 0.183 0.000 2.237 45 W HA 0.332 4.983 4.660 -0.015 0.000 0.289 45 W C -0.981 175.594 176.519 0.092 0.000 0.988 45 W CA -1.042 56.367 57.345 0.107 0.000 1.671 45 W CB 1.324 30.818 29.460 0.056 0.000 1.746 45 W HN 0.435 nan 8.180 nan 0.000 0.380 46 K N 2.853 123.397 120.400 0.240 0.000 2.276 46 K HA 0.292 4.604 4.320 -0.014 0.000 0.283 46 K C -1.801 174.873 176.600 0.124 0.000 1.044 46 K CA -1.255 55.119 56.287 0.144 0.000 0.944 46 K CB 0.974 33.530 32.500 0.093 0.000 1.012 46 K HN -0.008 nan 8.250 nan 0.000 0.472 47 P HA 0.041 nan 4.420 nan 0.000 0.276 47 P C 0.644 177.987 177.300 0.072 0.000 1.261 47 P CA -0.383 62.766 63.100 0.082 0.000 0.800 47 P CB 0.655 32.394 31.700 0.065 0.000 1.066 48 T N -2.500 112.092 114.554 0.064 0.000 2.857 48 T HA 0.039 4.380 4.350 -0.014 0.000 0.266 48 T C 1.389 176.121 174.700 0.052 0.000 1.048 48 T CA 0.998 63.131 62.100 0.055 0.000 1.139 48 T CB -1.071 67.826 68.868 0.048 0.000 0.874 48 T HN 0.516 nan 8.240 nan 0.000 0.455 49 G N 1.195 110.026 108.800 0.051 0.000 2.485 49 G HA2 0.455 4.406 3.960 -0.014 0.000 0.260 49 G HA3 0.455 4.406 3.960 -0.014 0.000 0.260 49 G C -0.571 174.365 174.900 0.060 0.000 1.459 49 G CA -0.465 44.664 45.100 0.049 0.000 1.060 49 G HN 0.384 nan 8.290 nan 0.000 0.546 50 T N 2.367 116.956 114.554 0.059 0.000 2.749 50 T HA 0.486 4.828 4.350 -0.014 0.000 0.287 50 T C -2.332 172.410 174.700 0.071 0.000 0.970 50 T CA -0.828 61.318 62.100 0.076 0.000 0.980 50 T CB 1.594 70.503 68.868 0.068 0.000 0.924 50 T HN 0.365 nan 8.240 nan 0.000 0.456 51 P HA 0.221 nan 4.420 nan 0.000 0.267 51 P C 0.352 177.686 177.300 0.057 0.000 1.205 51 P CA -0.327 62.797 63.100 0.040 0.000 0.765 51 P CB 1.310 32.986 31.700 -0.041 0.000 0.828 52 K N 1.343 121.777 120.400 0.056 0.000 2.116 52 K HA 0.216 4.527 4.320 -0.014 0.000 0.203 52 K C 0.880 177.539 176.600 0.098 0.000 1.052 52 K CA 0.917 57.245 56.287 0.069 0.000 0.952 52 K CB 0.184 32.720 32.500 0.060 0.000 0.729 52 K HN 0.648 nan 8.250 nan 0.000 0.446 53 A N 0.215 123.103 122.820 0.114 0.000 2.599 53 A HA 0.588 4.899 4.320 -0.014 0.000 0.290 53 A C -1.759 175.925 177.584 0.168 0.000 1.101 53 A CA -0.830 51.316 52.037 0.182 0.000 0.674 53 A CB 0.920 20.128 19.000 0.347 0.000 1.277 53 A HN 0.044 nan 8.150 nan 0.000 0.419 54 L N 0.817 122.182 121.223 0.236 0.000 2.325 54 L HA 0.746 5.078 4.340 -0.014 0.000 0.278 54 L C -0.557 176.566 176.870 0.422 0.000 1.023 54 L CA -0.509 54.502 54.840 0.286 0.000 0.811 54 L CB 1.818 44.043 42.059 0.277 0.000 1.249 54 L HN 0.679 nan 8.230 nan 0.000 0.431 55 I N 2.092 122.895 120.570 0.388 0.000 2.512 55 I HA 0.370 4.532 4.170 -0.014 0.000 0.287 55 I C -1.430 174.648 176.117 -0.066 0.000 1.069 55 I CA -0.483 60.954 61.300 0.228 0.000 1.056 55 I CB 1.694 39.763 38.000 0.114 0.000 1.229 55 I HN 0.436 nan 8.210 nan 0.000 0.429 56 F N 8.027 127.737 119.950 -0.400 0.000 2.404 56 F HA 0.554 5.072 4.527 -0.015 0.000 0.345 56 F C -0.805 174.665 175.800 -0.549 0.000 1.110 56 F CA -0.293 57.189 58.000 -0.864 0.000 1.130 56 F CB 1.296 39.778 39.000 -0.864 0.000 1.129 56 F HN 0.114 nan 8.300 nan 0.000 0.500 57 V N 5.542 124.690 119.914 -1.277 0.000 2.350 57 V HA 0.256 4.367 4.120 -0.014 0.000 0.276 57 V C -0.243 175.209 176.094 -1.070 0.000 1.028 57 V CA -0.461 61.258 62.300 -0.969 0.000 0.860 57 V CB 1.168 32.488 31.823 -0.838 0.000 0.990 57 V HN 0.776 nan 8.190 nan 0.000 0.453 58 S N 4.392 119.757 115.700 -0.559 0.000 2.532 58 S HA 0.431 4.893 4.470 -0.014 0.000 0.318 58 S C -0.156 174.309 174.600 -0.225 0.000 1.083 58 S CA -0.772 57.294 58.200 -0.224 0.000 1.131 58 S CB -0.174 63.065 63.200 0.064 0.000 0.973 58 S HN 0.974 nan 8.310 nan 0.000 0.468 59 H N 2.306 121.286 119.070 -0.151 0.000 2.671 59 H HA 0.668 5.215 4.556 -0.015 0.000 0.372 59 H C 0.897 176.315 175.328 0.151 0.000 1.227 59 H CA -0.040 56.036 56.048 0.047 0.000 1.426 59 H CB 0.008 29.875 29.762 0.174 0.000 1.480 59 H HN 0.520 nan 8.280 nan 0.000 0.611 60 G N -0.654 108.418 108.800 0.454 0.000 2.588 60 G HA2 0.456 4.408 3.960 -0.014 0.000 0.281 60 G HA3 0.456 4.408 3.960 -0.014 0.000 0.281 60 G C -0.481 174.635 174.900 0.359 0.000 1.236 60 G CA -0.625 44.645 45.100 0.283 0.000 0.969 60 G HN 0.984 nan 8.290 nan 0.000 0.504 61 A N -1.312 121.688 122.820 0.300 0.000 2.488 61 A HA 0.523 4.834 4.320 -0.014 0.000 0.249 61 A C 1.604 179.471 177.584 0.472 0.000 1.083 61 A CA 1.204 53.516 52.037 0.457 0.000 0.768 61 A CB -0.328 18.947 19.000 0.460 0.000 1.017 61 A HN 2.523 nan 8.150 nan 0.000 0.496 62 G N 1.505 110.634 108.800 0.548 0.000 2.320 62 G HA2 -0.308 3.643 3.960 -0.014 0.000 0.242 62 G HA3 -0.308 3.643 3.960 -0.014 0.000 0.242 62 G C 0.380 175.488 174.900 0.348 0.000 1.033 62 G CA 0.918 46.220 45.100 0.337 0.000 0.620 62 G HN 1.320 nan 8.290 nan 0.000 0.517 63 E N 0.349 120.790 120.200 0.402 0.000 3.601 63 E HA 0.675 5.016 4.350 -0.014 0.000 0.273 63 E C 0.289 176.862 176.600 -0.044 0.000 1.368 63 E CA -0.256 56.286 56.400 0.237 0.000 1.286 63 E CB 0.419 30.258 29.700 0.232 0.000 1.383 63 E HN 1.052 nan 8.360 nan 0.000 0.746 64 H N -3.758 115.084 119.070 -0.378 0.000 3.014 64 H HA 0.261 4.808 4.556 -0.015 0.000 0.337 64 H C 0.173 175.410 175.328 -0.150 0.000 1.320 64 H CA -0.325 55.364 56.048 -0.598 0.000 1.128 64 H CB 1.162 30.812 29.762 -0.186 0.000 1.862 64 H HN 0.466 nan 8.280 nan 0.000 0.536 65 S N 0.268 116.025 115.700 0.095 0.000 2.402 65 S HA -0.195 4.267 4.470 -0.014 0.000 0.233 65 S C 2.115 176.924 174.600 0.349 0.000 1.030 65 S CA 1.146 59.518 58.200 0.288 0.000 1.003 65 S CB -1.175 62.191 63.200 0.277 0.000 0.813 65 S HN 0.878 nan 8.310 nan 0.000 0.477 66 G N 1.927 110.894 108.800 0.277 0.000 2.450 66 G HA2 -0.189 3.763 3.960 -0.014 0.000 0.220 66 G HA3 -0.189 3.763 3.960 -0.014 0.000 0.220 66 G C 1.617 176.546 174.900 0.047 0.000 1.130 66 G CA 0.512 45.764 45.100 0.253 0.000 0.760 66 G HN 0.572 nan 8.290 nan 0.000 0.557 67 R N -0.886 119.457 120.500 -0.262 0.000 2.285 67 R HA -0.008 4.324 4.340 -0.014 0.000 0.213 67 R C 0.870 176.921 176.300 -0.414 0.000 1.068 67 R CA 0.545 56.440 56.100 -0.342 0.000 1.004 67 R CB -0.150 29.862 30.300 -0.480 0.000 0.873 67 R HN 0.536 nan 8.270 nan 0.000 0.467 68 Y N -0.433 119.829 120.300 -0.064 0.000 2.571 68 Y HA 0.068 4.609 4.550 -0.015 0.000 0.275 68 Y C 1.742 177.497 175.900 -0.242 0.000 1.179 68 Y CA -0.332 57.659 58.100 -0.182 0.000 1.242 68 Y CB 0.245 38.532 38.460 -0.289 0.000 1.126 68 Y HN -0.049 nan 8.280 nan 0.000 0.524 69 E N 1.435 121.670 120.200 0.059 0.000 2.033 69 E HA -0.245 4.097 4.350 -0.014 0.000 0.199 69 E C 1.608 178.188 176.600 -0.034 0.000 1.011 69 E CA 2.150 58.622 56.400 0.119 0.000 0.815 69 E CB 0.086 29.922 29.700 0.227 0.000 0.755 69 E HN 0.551 nan 8.360 nan 0.000 0.451 70 E N -0.552 119.667 120.200 0.032 0.000 2.077 70 E HA -0.184 4.157 4.350 -0.014 0.000 0.193 70 E C 2.070 178.731 176.600 0.100 0.000 0.989 70 E CA 1.042 57.516 56.400 0.122 0.000 0.800 70 E CB -0.198 29.633 29.700 0.219 0.000 0.746 70 E HN 0.164 nan 8.360 nan 0.000 0.452 71 L N 0.675 121.826 121.223 -0.119 0.000 2.093 71 L HA -0.076 4.256 4.340 -0.014 0.000 0.208 71 L C 2.128 178.705 176.870 -0.488 0.000 1.085 71 L CA 1.798 56.315 54.840 -0.539 0.000 0.755 71 L CB -0.530 41.177 42.059 -0.586 0.000 0.904 71 L HN 0.049 nan 8.230 nan 0.000 0.435 72 A N -0.840 121.612 122.820 -0.613 0.000 1.929 72 A HA -0.152 4.159 4.320 -0.014 0.000 0.216 72 A C 2.399 179.614 177.584 -0.615 0.000 1.176 72 A CA 1.283 52.773 52.037 -0.911 0.000 0.628 72 A CB -0.439 17.276 19.000 -2.141 0.000 0.816 72 A HN 0.416 nan 8.150 nan 0.000 0.444 73 R N -1.149 119.107 120.500 -0.408 0.000 2.152 73 R HA -0.045 4.287 4.340 -0.014 0.000 0.232 73 R C 2.257 178.524 176.300 -0.056 0.000 1.117 73 R CA 1.397 57.430 56.100 -0.112 0.000 0.981 73 R CB -0.291 30.018 30.300 0.016 0.000 0.870 73 R HN 0.636 nan 8.270 nan 0.000 0.451 74 M N 0.512 120.066 119.600 -0.077 0.000 2.098 74 M HA -0.136 4.335 4.480 -0.014 0.000 0.262 74 M C 1.882 178.136 176.300 -0.078 0.000 1.072 74 M CA 1.751 57.034 55.300 -0.029 0.000 1.133 74 M CB -0.080 32.527 32.600 0.011 0.000 1.344 74 M HN 0.159 nan 8.290 nan 0.000 0.414 75 L N 0.165 121.290 121.223 -0.162 0.000 2.079 75 L HA -0.258 4.074 4.340 -0.014 0.000 0.210 75 L C 2.764 179.588 176.870 -0.076 0.000 1.081 75 L CA 1.487 56.239 54.840 -0.147 0.000 0.752 75 L CB -0.676 41.255 42.059 -0.213 0.000 0.896 75 L HN 0.478 nan 8.230 nan 0.000 0.433 76 M N -0.113 119.453 119.600 -0.056 0.000 2.117 76 M HA -0.138 4.334 4.480 -0.014 0.000 0.262 76 M C 2.085 178.401 176.300 0.027 0.000 1.065 76 M CA 2.138 57.452 55.300 0.024 0.000 1.114 76 M CB -0.452 32.199 32.600 0.084 0.000 1.361 76 M HN 0.222 nan 8.290 nan 0.000 0.408 77 G N 0.586 109.395 108.800 0.015 0.000 2.470 77 G HA2 -0.113 3.838 3.960 -0.014 0.000 0.220 77 G HA3 -0.113 3.838 3.960 -0.014 0.000 0.220 77 G C 1.217 176.126 174.900 0.015 0.000 1.121 77 G CA 0.588 45.702 45.100 0.023 0.000 0.766 77 G HN 0.520 nan 8.290 nan 0.000 0.553 78 L N 0.123 121.345 121.223 -0.002 0.000 2.627 78 L HA 0.189 4.520 4.340 -0.014 0.000 0.232 78 L C 0.265 177.136 176.870 0.003 0.000 1.150 78 L CA -0.044 54.791 54.840 -0.007 0.000 0.917 78 L CB -0.204 41.834 42.059 -0.035 0.000 1.104 78 L HN 0.076 nan 8.230 nan 0.000 0.445 79 D N 0.661 121.071 120.400 0.017 0.000 2.835 79 D HA -0.144 4.487 4.640 -0.014 0.000 0.230 79 D C -0.301 176.017 176.300 0.029 0.000 1.130 79 D CA 0.738 54.755 54.000 0.028 0.000 0.738 79 D CB -0.932 39.886 40.800 0.030 0.000 1.090 79 D HN 0.206 nan 8.370 nan 0.000 0.433 80 L N 0.511 121.748 121.223 0.024 0.000 2.325 80 L HA 0.476 4.807 4.340 -0.014 0.000 0.278 80 L C 0.462 177.363 176.870 0.052 0.000 1.023 80 L CA -0.552 54.309 54.840 0.035 0.000 0.811 80 L CB 1.817 43.884 42.059 0.012 0.000 1.249 80 L HN 0.042 nan 8.230 nan 0.000 0.431 81 L N 4.137 125.391 121.223 0.051 0.000 2.268 81 L HA 0.429 4.761 4.340 -0.014 0.000 0.289 81 L C -0.835 176.161 176.870 0.211 0.000 1.064 81 L CA -0.568 54.314 54.840 0.070 0.000 0.824 81 L CB 0.786 42.765 42.059 -0.133 0.000 1.202 81 L HN 0.325 nan 8.230 nan 0.000 0.433 82 V N 5.812 125.890 119.914 0.273 0.000 2.465 82 V HA 0.414 4.525 4.120 -0.014 0.000 0.279 82 V C -0.187 176.234 176.094 0.544 0.000 1.045 82 V CA -0.422 62.061 62.300 0.304 0.000 0.938 82 V CB 0.886 32.765 31.823 0.093 0.000 0.986 82 V HN 0.618 nan 8.190 nan 0.000 0.467 83 F N 2.399 122.417 119.950 0.114 0.000 2.601 83 F HA 1.001 5.519 4.527 -0.014 0.000 0.309 83 F C -0.364 175.225 175.800 -0.351 0.000 1.089 83 F CA -0.744 57.216 58.000 -0.066 0.000 0.940 83 F CB 1.716 40.715 39.000 -0.001 0.000 1.273 83 F HN 0.708 nan 8.300 nan 0.000 0.450 84 A N 1.914 124.477 122.820 -0.430 0.000 2.588 84 A HA 0.842 5.154 4.320 -0.014 0.000 0.290 84 A C -1.765 175.718 177.584 -0.169 0.000 1.136 84 A CA -0.480 51.148 52.037 -0.682 0.000 0.681 84 A CB 1.736 20.479 19.000 -0.427 0.000 1.282 84 A HN 1.374 nan 8.150 nan 0.000 0.421 85 H N -0.211 118.816 119.070 -0.072 0.000 3.046 85 H HA 0.519 5.066 4.556 -0.015 0.000 0.361 85 H C -1.961 173.408 175.328 0.067 0.000 1.235 85 H CA -0.846 55.247 56.048 0.075 0.000 1.146 85 H CB 1.389 31.269 29.762 0.197 0.000 1.859 85 H HN 0.449 nan 8.280 nan 0.000 0.548 86 D N 2.495 123.162 120.400 0.444 0.000 2.317 86 D HA 0.114 4.746 4.640 -0.014 0.000 0.252 86 D C 0.451 177.051 176.300 0.500 0.000 1.174 86 D CA 0.025 54.328 54.000 0.505 0.000 0.866 86 D CB 0.488 41.566 40.800 0.463 0.000 1.127 86 D HN 0.373 nan 8.370 nan 0.000 0.467 87 H N 0.402 119.805 119.070 0.556 0.000 2.913 87 H HA 0.020 4.567 4.556 -0.014 0.000 0.365 87 H C 0.506 176.137 175.328 0.506 0.000 1.155 87 H CA -0.165 56.113 56.048 0.384 0.000 1.417 87 H CB 0.402 30.081 29.762 -0.139 0.000 1.386 87 H HN 0.074 nan 8.280 nan 0.000 0.614 88 V N 0.692 120.994 119.914 0.646 0.000 2.814 88 V HA 0.039 4.150 4.120 -0.014 0.000 0.307 88 V C 1.598 178.022 176.094 0.550 0.000 1.089 88 V CA 1.073 63.645 62.300 0.453 0.000 1.212 88 V CB 0.204 32.177 31.823 0.249 0.000 0.912 88 V HN 1.131 nan 8.190 nan 0.000 0.497 89 G N 2.829 111.809 108.800 0.299 0.000 2.168 89 G HA2 -0.247 3.704 3.960 -0.014 0.000 0.257 89 G HA3 -0.247 3.704 3.960 -0.014 0.000 0.257 89 G C -0.148 174.730 174.900 -0.037 0.000 0.997 89 G CA 0.702 45.870 45.100 0.113 0.000 0.708 89 G HN 1.034 nan 8.290 nan 0.000 0.520 90 H N -1.657 117.528 119.070 0.193 0.000 2.821 90 H HA 0.586 5.133 4.556 -0.015 0.000 0.373 90 H C 1.064 176.475 175.328 0.138 0.000 1.165 90 H CA 0.572 56.736 56.048 0.194 0.000 1.154 90 H CB 1.391 31.388 29.762 0.392 0.000 1.765 90 H HN 1.033 nan 8.280 nan 0.000 0.549 91 G N 1.068 109.956 108.800 0.148 0.000 2.685 91 G HA2 -0.389 3.562 3.960 -0.014 0.000 0.329 91 G HA3 -0.389 3.562 3.960 -0.014 0.000 0.329 91 G C 0.641 175.490 174.900 -0.084 0.000 1.271 91 G CA 0.906 45.985 45.100 -0.035 0.000 1.003 91 G HN 0.688 nan 8.290 nan 0.000 0.549 92 Q N 0.584 120.322 119.800 -0.105 0.000 2.280 92 Q HA 0.378 4.709 4.340 -0.014 0.000 0.202 92 Q C 0.877 176.912 176.000 0.058 0.000 0.903 92 Q CA 0.201 55.911 55.803 -0.156 0.000 0.948 92 Q CB 0.461 28.866 28.738 -0.555 0.000 1.058 92 Q HN 0.335 nan 8.270 nan 0.000 0.493 93 S N 0.724 116.521 115.700 0.162 0.000 2.669 93 S HA 0.177 4.638 4.470 -0.014 0.000 0.270 93 S C 0.196 174.881 174.600 0.142 0.000 1.225 93 S CA -0.603 57.722 58.200 0.210 0.000 0.991 93 S CB 1.153 64.517 63.200 0.274 0.000 0.987 93 S HN 0.180 nan 8.310 nan 0.000 0.552 94 E N 0.063 120.351 120.200 0.146 0.000 2.376 94 E HA 0.513 4.854 4.350 -0.014 0.000 0.254 94 E C 0.335 176.996 176.600 0.102 0.000 1.213 94 E CA -0.072 56.391 56.400 0.105 0.000 0.945 94 E CB 0.377 30.152 29.700 0.124 0.000 1.057 94 E HN 0.854 nan 8.360 nan 0.000 0.479 95 G N 0.986 109.827 108.800 0.068 0.000 2.650 95 G HA2 -0.197 3.754 3.960 -0.014 0.000 0.686 95 G HA3 -0.197 3.754 3.960 -0.014 0.000 0.686 95 G C -0.749 174.166 174.900 0.025 0.000 1.205 95 G CA -0.633 44.501 45.100 0.056 0.000 0.781 95 G HN 0.550 nan 8.290 nan 0.000 0.648 96 E N 0.372 120.578 120.200 0.010 0.000 2.376 96 E HA 0.289 4.630 4.350 -0.014 0.000 0.266 96 E C 0.883 177.449 176.600 -0.057 0.000 1.009 96 E CA -0.545 55.845 56.400 -0.018 0.000 0.902 96 E CB 0.328 30.022 29.700 -0.010 0.000 0.972 96 E HN 0.453 nan 8.360 nan 0.000 0.439 97 R N 4.060 124.506 120.500 -0.090 0.000 2.485 97 R HA -0.107 4.224 4.340 -0.014 0.000 0.304 97 R C 0.242 176.389 176.300 -0.255 0.000 0.934 97 R CA 0.984 56.983 56.100 -0.167 0.000 1.102 97 R CB -0.264 29.953 30.300 -0.138 0.000 0.906 97 R HN 0.709 nan 8.270 nan 0.000 0.407 98 M N 1.200 120.525 119.600 -0.458 0.000 2.303 98 M HA -0.245 4.226 4.480 -0.014 0.000 0.189 98 M C -0.812 175.033 176.300 -0.758 0.000 0.688 98 M CA 0.810 55.631 55.300 -0.798 0.000 0.479 98 M CB -1.599 30.580 32.600 -0.701 0.000 1.094 98 M HN 0.367 nan 8.290 nan 0.000 0.907 99 V N -1.823 117.899 119.914 -0.321 0.000 2.971 99 V HA 0.985 5.097 4.120 -0.014 0.000 0.309 99 V C -0.962 175.263 176.094 0.217 0.000 1.130 99 V CA -0.789 61.541 62.300 0.051 0.000 0.964 99 V CB 2.668 34.523 31.823 0.053 0.000 1.029 99 V HN 0.144 nan 8.190 nan 0.000 0.427 100 V N 3.603 123.709 119.914 0.321 0.000 2.851 100 V HA 0.500 4.611 4.120 -0.014 0.000 0.307 100 V C 1.180 177.314 176.094 0.068 0.000 1.129 100 V CA 0.514 62.886 62.300 0.120 0.000 0.932 100 V CB 2.675 34.470 31.823 -0.046 0.000 1.024 100 V HN 1.490 nan 8.190 nan 0.000 0.426 101 S N 3.626 119.322 115.700 -0.006 0.000 2.368 101 S HA -0.047 4.414 4.470 -0.014 0.000 0.225 101 S C 0.454 175.059 174.600 0.009 0.000 1.030 101 S CA 1.480 59.683 58.200 0.006 0.000 0.999 101 S CB -0.108 63.086 63.200 -0.010 0.000 0.844 101 S HN 0.932 nan 8.310 nan 0.000 0.459 102 D N -1.849 118.537 120.400 -0.024 0.000 2.803 102 D HA 0.372 5.003 4.640 -0.014 0.000 0.218 102 D C -0.072 176.211 176.300 -0.028 0.000 1.245 102 D CA -0.740 53.270 54.000 0.018 0.000 0.821 102 D CB 0.488 41.312 40.800 0.039 0.000 1.626 102 D HN -0.095 nan 8.370 nan 0.000 0.487 103 F N 2.116 122.032 119.950 -0.056 0.000 2.192 103 F HA -0.191 4.327 4.527 -0.016 0.000 0.301 103 F C 2.060 177.841 175.800 -0.031 0.000 1.079 103 F CA 1.732 59.715 58.000 -0.029 0.000 1.303 103 F CB -0.045 38.973 39.000 0.029 0.000 1.024 103 F HN 0.644 nan 8.300 nan 0.000 0.494 104 H N -0.488 118.598 119.070 0.027 0.000 2.457 104 H HA -0.146 4.401 4.556 -0.015 0.000 0.297 104 H C 2.298 177.553 175.328 -0.122 0.000 1.092 104 H CA 1.666 57.708 56.048 -0.009 0.000 1.309 104 H CB -0.210 29.563 29.762 0.018 0.000 1.382 104 H HN 0.213 nan 8.280 nan 0.000 0.535 105 V N 0.969 120.743 119.914 -0.233 0.000 2.317 105 V HA -0.315 3.797 4.120 -0.014 0.000 0.251 105 V C 2.345 178.258 176.094 -0.301 0.000 1.065 105 V CA 2.081 64.213 62.300 -0.280 0.000 1.049 105 V CB -0.921 30.698 31.823 -0.341 0.000 0.651 105 V HN 0.272 nan 8.190 nan 0.000 0.450 106 F N -0.187 119.585 119.950 -0.297 0.000 2.126 106 F HA -0.165 4.353 4.527 -0.015 0.000 0.299 106 F C 2.327 177.968 175.800 -0.265 0.000 1.096 106 F CA 1.439 59.246 58.000 -0.322 0.000 1.255 106 F CB -1.381 37.199 39.000 -0.699 0.000 0.997 106 F HN -0.021 nan 8.300 nan 0.000 0.479 107 V N 0.107 119.885 119.914 -0.226 0.000 2.307 107 V HA -0.249 3.862 4.120 -0.014 0.000 0.245 107 V C 2.577 178.521 176.094 -0.250 0.000 1.045 107 V CA 1.936 64.067 62.300 -0.282 0.000 1.024 107 V CB -0.703 30.871 31.823 -0.415 0.000 0.651 107 V HN 0.245 nan 8.190 nan 0.000 0.449 108 R N 0.339 120.640 120.500 -0.332 0.000 2.096 108 R HA -0.233 4.098 4.340 -0.014 0.000 0.240 108 R C 1.980 178.267 176.300 -0.022 0.000 1.139 108 R CA 2.408 58.449 56.100 -0.098 0.000 0.952 108 R CB -0.435 29.859 30.300 -0.011 0.000 0.854 108 R HN 0.521 nan 8.270 nan 0.000 0.436 109 D N -0.209 120.192 120.400 0.002 0.000 2.178 109 D HA -0.098 4.533 4.640 -0.014 0.000 0.202 109 D C 1.976 178.394 176.300 0.197 0.000 0.974 109 D CA 0.890 54.928 54.000 0.063 0.000 0.841 109 D CB -0.115 40.713 40.800 0.046 0.000 0.953 109 D HN 0.112 nan 8.370 nan 0.000 0.478 110 V N 1.069 121.058 119.914 0.126 0.000 2.307 110 V HA -0.200 3.911 4.120 -0.014 0.000 0.245 110 V C 2.654 178.671 176.094 -0.127 0.000 1.045 110 V CA 1.098 63.297 62.300 -0.170 0.000 1.024 110 V CB -0.502 31.072 31.823 -0.415 0.000 0.651 110 V HN 0.189 nan 8.190 nan 0.000 0.449 111 L N -0.251 120.943 121.223 -0.047 0.000 2.012 111 L HA -0.293 4.038 4.340 -0.014 0.000 0.210 111 L C 2.700 179.609 176.870 0.065 0.000 1.073 111 L CA 2.205 57.050 54.840 0.009 0.000 0.748 111 L CB -0.687 41.376 42.059 0.007 0.000 0.891 111 L HN 0.443 nan 8.230 nan 0.000 0.431 112 Q N -0.475 119.373 119.800 0.079 0.000 2.061 112 Q HA -0.297 4.034 4.340 -0.014 0.000 0.204 112 Q C 2.210 178.328 176.000 0.197 0.000 0.984 112 Q CA 2.078 57.940 55.803 0.098 0.000 0.846 112 Q CB -0.195 28.577 28.738 0.056 0.000 0.902 112 Q HN 0.606 nan 8.270 nan 0.000 0.421 113 H N -1.036 118.129 119.070 0.159 0.000 2.321 113 H HA -0.104 4.443 4.556 -0.015 0.000 0.300 113 H C 2.124 177.663 175.328 0.352 0.000 1.087 113 H CA 1.234 57.468 56.048 0.309 0.000 1.319 113 H CB 0.311 30.395 29.762 0.536 0.000 1.379 113 H HN 0.145 nan 8.280 nan 0.000 0.501 114 V N 1.164 121.311 119.914 0.389 0.000 2.287 114 V HA -0.278 3.833 4.120 -0.014 0.000 0.248 114 V C 1.849 178.066 176.094 0.206 0.000 1.053 114 V CA 2.144 64.662 62.300 0.362 0.000 1.027 114 V CB -0.385 31.607 31.823 0.282 0.000 0.646 114 V HN 0.540 nan 8.190 nan 0.000 0.447 115 D N -0.224 120.265 120.400 0.149 0.000 2.144 115 D HA -0.120 4.511 4.640 -0.014 0.000 0.199 115 D C 2.434 178.791 176.300 0.094 0.000 0.984 115 D CA 1.570 55.632 54.000 0.102 0.000 0.834 115 D CB -0.240 40.601 40.800 0.070 0.000 0.955 115 D HN 0.376 nan 8.370 nan 0.000 0.465 116 S N 0.136 115.909 115.700 0.121 0.000 2.356 116 S HA -0.093 4.368 4.470 -0.014 0.000 0.223 116 S C 1.942 176.581 174.600 0.064 0.000 1.032 116 S CA 0.786 59.046 58.200 0.099 0.000 1.005 116 S CB -0.027 63.264 63.200 0.152 0.000 0.867 116 S HN 0.200 nan 8.310 nan 0.000 0.449 117 M N 1.395 121.008 119.600 0.021 0.000 2.159 117 M HA -0.050 4.422 4.480 -0.014 0.000 0.263 117 M C 2.140 178.471 176.300 0.052 0.000 1.063 117 M CA 1.311 56.561 55.300 -0.083 0.000 1.110 117 M CB -1.331 30.899 32.600 -0.616 0.000 1.374 117 M HN 0.385 nan 8.290 nan 0.000 0.411 118 Q N -0.420 119.417 119.800 0.062 0.000 2.119 118 Q HA -0.150 4.182 4.340 -0.014 0.000 0.201 118 Q C 2.191 178.234 176.000 0.072 0.000 0.972 118 Q CA 0.959 56.819 55.803 0.096 0.000 0.847 118 Q CB -0.043 28.762 28.738 0.111 0.000 0.903 118 Q HN 0.375 nan 8.270 nan 0.000 0.433 119 K N 0.879 121.306 120.400 0.044 0.000 2.057 119 K HA -0.156 4.155 4.320 -0.014 0.000 0.207 119 K C 1.389 177.969 176.600 -0.035 0.000 1.049 119 K CA 1.247 57.538 56.287 0.007 0.000 0.931 119 K CB 0.015 32.517 32.500 0.003 0.000 0.714 119 K HN 0.277 nan 8.250 nan 0.000 0.440 120 D N -0.901 119.467 120.400 -0.053 0.000 2.269 120 D HA -0.120 4.512 4.640 -0.014 0.000 0.208 120 D C -0.010 176.023 176.300 -0.444 0.000 0.963 120 D CA 0.969 54.831 54.000 -0.231 0.000 0.864 120 D CB 0.222 40.877 40.800 -0.243 0.000 0.936 120 D HN 0.212 nan 8.370 nan 0.000 0.505 121 Y N 0.670 120.946 120.300 -0.040 0.000 2.562 121 Y HA 0.247 4.788 4.550 -0.015 0.000 0.363 121 Y C -2.158 173.733 175.900 -0.015 0.000 0.991 121 Y CA -2.034 56.051 58.100 -0.025 0.000 1.121 121 Y CB 1.099 39.545 38.460 -0.023 0.000 1.159 121 Y HN -0.125 nan 8.280 nan 0.000 0.651 122 P HA 0.123 nan 4.420 nan 0.000 0.272 122 P C 1.057 178.378 177.300 0.036 0.000 1.223 122 P CA 1.069 64.189 63.100 0.033 0.000 0.784 122 P CB 1.508 33.206 31.700 -0.003 0.000 0.923 123 G N 1.101 109.909 108.800 0.012 0.000 2.245 123 G HA2 -0.260 3.691 3.960 -0.014 0.000 0.264 123 G HA3 -0.260 3.691 3.960 -0.014 0.000 0.264 123 G C 0.134 175.042 174.900 0.015 0.000 0.985 123 G CA 0.021 45.121 45.100 -0.000 0.000 0.625 123 G HN 0.492 nan 8.290 nan 0.000 0.536 124 L N 2.062 123.316 121.223 0.051 0.000 2.416 124 L HA 0.355 4.687 4.340 -0.014 0.000 0.272 124 L C -1.485 175.412 176.870 0.045 0.000 1.161 124 L CA -1.749 53.130 54.840 0.065 0.000 0.845 124 L CB 0.579 42.699 42.059 0.103 0.000 1.119 124 L HN -0.010 nan 8.230 nan 0.000 0.464 125 P HA 0.149 nan 4.420 nan 0.000 0.275 125 P C -0.978 176.334 177.300 0.019 0.000 1.228 125 P CA -0.276 62.807 63.100 -0.028 0.000 0.786 125 P CB 0.924 32.586 31.700 -0.065 0.000 0.927 126 V N 3.538 123.449 119.914 -0.005 0.000 2.459 126 V HA 0.436 4.547 4.120 -0.014 0.000 0.295 126 V C -0.298 175.860 176.094 0.106 0.000 1.029 126 V CA -0.305 62.117 62.300 0.202 0.000 0.874 126 V CB 0.683 32.738 31.823 0.387 0.000 0.985 126 V HN 0.368 nan 8.190 nan 0.000 0.438 127 F N 4.122 124.243 119.950 0.285 0.000 2.522 127 F HA 0.708 5.226 4.527 -0.015 0.000 0.324 127 F C -0.052 175.776 175.800 0.048 0.000 1.077 127 F CA -0.695 57.415 58.000 0.183 0.000 0.944 127 F CB 1.782 40.876 39.000 0.157 0.000 1.175 127 F HN 0.192 nan 8.300 nan 0.000 0.468 128 L N 3.337 124.628 121.223 0.114 0.000 2.346 128 L HA 0.643 4.974 4.340 -0.014 0.000 0.274 128 L C -1.219 175.617 176.870 -0.057 0.000 1.007 128 L CA -0.838 53.963 54.840 -0.065 0.000 0.818 128 L CB 2.205 44.088 42.059 -0.295 0.000 1.284 128 L HN 0.501 nan 8.230 nan 0.000 0.424 129 L N 2.043 123.186 121.223 -0.134 0.000 2.404 129 L HA 0.849 5.180 4.340 -0.014 0.000 0.272 129 L C -0.508 176.219 176.870 -0.238 0.000 0.980 129 L CA 0.024 54.742 54.840 -0.204 0.000 0.836 129 L CB 1.647 43.541 42.059 -0.275 0.000 1.238 129 L HN 0.636 nan 8.230 nan 0.000 0.408 130 G N 1.422 110.114 108.800 -0.180 0.000 2.638 130 G HA2 0.495 4.447 3.960 -0.014 0.000 0.302 130 G HA3 0.495 4.447 3.960 -0.014 0.000 0.302 130 G C -2.259 172.615 174.900 -0.042 0.000 1.365 130 G CA -0.480 44.538 45.100 -0.136 0.000 0.987 130 G HN 0.712 nan 8.290 nan 0.000 0.495 131 H N 1.011 120.030 119.070 -0.084 0.000 2.658 131 H HA 0.641 5.189 4.556 -0.014 0.000 0.337 131 H C 0.653 176.016 175.328 0.060 0.000 1.009 131 H CA 0.726 56.777 56.048 0.004 0.000 1.231 131 H CB 1.601 31.435 29.762 0.120 0.000 1.508 131 H HN 0.951 nan 8.280 nan 0.000 0.517 132 S N 3.327 118.750 115.700 -0.462 0.000 4.116 132 S HA -0.398 4.064 4.470 -0.014 0.000 0.623 132 S C 1.757 176.285 174.600 -0.120 0.000 1.933 132 S CA 1.754 59.780 58.200 -0.290 0.000 4.224 132 S CB -1.422 61.607 63.200 -0.285 0.000 0.208 132 S HN 0.917 nan 8.310 nan 0.000 0.527 133 M N 1.322 120.888 119.600 -0.056 0.000 2.106 133 M HA -0.065 4.406 4.480 -0.014 0.000 0.259 133 M C 1.987 178.245 176.300 -0.070 0.000 1.068 133 M CA 2.669 57.961 55.300 -0.015 0.000 1.100 133 M CB -1.050 31.559 32.600 0.014 0.000 1.351 133 M HN 0.708 nan 8.290 nan 0.000 0.404 134 G N -1.103 107.626 108.800 -0.119 0.000 2.470 134 G HA2 -0.118 3.833 3.960 -0.014 0.000 0.220 134 G HA3 -0.118 3.833 3.960 -0.014 0.000 0.220 134 G C 1.301 176.146 174.900 -0.092 0.000 1.121 134 G CA 0.806 45.831 45.100 -0.125 0.000 0.766 134 G HN 0.634 nan 8.290 nan 0.000 0.553 135 G N 0.945 109.695 108.800 -0.084 0.000 2.394 135 G HA2 0.131 4.082 3.960 -0.014 0.000 0.214 135 G HA3 0.131 4.082 3.960 -0.014 0.000 0.214 135 G C 2.031 176.873 174.900 -0.096 0.000 1.176 135 G CA 1.307 46.349 45.100 -0.097 0.000 0.786 135 G HN 0.537 nan 8.290 nan 0.000 0.533 136 A N 0.916 123.696 122.820 -0.066 0.000 1.877 136 A HA 0.012 4.323 4.320 -0.014 0.000 0.216 136 A C 2.395 180.003 177.584 0.040 0.000 1.186 136 A CA 1.372 53.384 52.037 -0.042 0.000 0.620 136 A CB -0.422 18.533 19.000 -0.076 0.000 0.822 136 A HN 0.366 nan 8.150 nan 0.000 0.443 137 I N -0.178 120.437 120.570 0.075 0.000 2.163 137 I HA -0.315 3.846 4.170 -0.014 0.000 0.243 137 I C 2.982 179.062 176.117 -0.060 0.000 1.085 137 I CA 1.192 62.503 61.300 0.018 0.000 1.347 137 I CB -0.361 37.535 38.000 -0.174 0.000 1.044 137 I HN 0.362 nan 8.210 nan 0.000 0.408 138 A N 0.997 123.757 122.820 -0.100 0.000 1.877 138 A HA -0.175 4.137 4.320 -0.014 0.000 0.216 138 A C 2.313 179.804 177.584 -0.156 0.000 1.186 138 A CA 1.554 53.496 52.037 -0.159 0.000 0.620 138 A CB -0.867 18.037 19.000 -0.161 0.000 0.822 138 A HN 0.375 nan 8.150 nan 0.000 0.443 139 I N -0.263 120.232 120.570 -0.125 0.000 2.127 139 I HA -0.295 3.866 4.170 -0.014 0.000 0.241 139 I C 2.340 178.424 176.117 -0.057 0.000 1.075 139 I CA 1.429 62.660 61.300 -0.116 0.000 1.334 139 I CB -0.412 37.505 38.000 -0.138 0.000 1.040 139 I HN 0.283 nan 8.210 nan 0.000 0.405 140 L N -0.145 121.066 121.223 -0.020 0.000 2.191 140 L HA -0.174 4.157 4.340 -0.014 0.000 0.212 140 L C 2.506 179.392 176.870 0.025 0.000 1.103 140 L CA 1.215 56.073 54.840 0.029 0.000 0.769 140 L CB -0.836 41.277 42.059 0.090 0.000 0.908 140 L HN 0.284 nan 8.230 nan 0.000 0.438 141 T N -0.321 114.215 114.554 -0.029 0.000 2.857 141 T HA -0.049 4.292 4.350 -0.014 0.000 0.266 141 T C 1.998 176.744 174.700 0.076 0.000 1.048 141 T CA 1.162 63.245 62.100 -0.029 0.000 1.139 141 T CB -0.019 68.759 68.868 -0.150 0.000 0.874 141 T HN 0.430 nan 8.240 nan 0.000 0.455 142 A N 1.195 124.021 122.820 0.011 0.000 1.968 142 A HA 0.348 4.659 4.320 -0.014 0.000 0.217 142 A C 2.545 180.230 177.584 0.169 0.000 1.169 142 A CA 1.423 53.552 52.037 0.154 0.000 0.638 142 A CB -0.799 18.224 19.000 0.040 0.000 0.812 142 A HN 0.469 nan 8.150 nan 0.000 0.446 143 A N -0.435 122.442 122.820 0.094 0.000 2.015 143 A HA -0.112 4.199 4.320 -0.014 0.000 0.219 143 A C 1.915 179.554 177.584 0.092 0.000 1.163 143 A CA 1.639 53.726 52.037 0.083 0.000 0.646 143 A CB -0.363 18.670 19.000 0.056 0.000 0.806 143 A HN 0.614 nan 8.150 nan 0.000 0.448 144 E N -0.778 119.484 120.200 0.104 0.000 2.216 144 E HA -0.040 4.301 4.350 -0.014 0.000 0.192 144 E C 0.209 176.856 176.600 0.078 0.000 0.988 144 E CA 0.321 56.778 56.400 0.095 0.000 0.834 144 E CB 0.202 29.969 29.700 0.112 0.000 0.772 144 E HN 0.221 nan 8.360 nan 0.000 0.479 145 R N 1.186 121.746 120.500 0.101 0.000 2.651 145 R HA 0.294 4.625 4.340 -0.014 0.000 0.282 145 R C -2.708 173.659 176.300 0.112 0.000 1.565 145 R CA -2.032 54.098 56.100 0.049 0.000 1.661 145 R CB 0.786 30.975 30.300 -0.184 0.000 1.189 145 R HN 0.056 nan 8.270 nan 0.000 0.621 146 P HA 0.082 nan 4.420 nan 0.000 0.268 146 P C 0.871 178.225 177.300 0.089 0.000 1.204 146 P CA 0.556 63.720 63.100 0.107 0.000 0.768 146 P CB 0.752 32.499 31.700 0.079 0.000 0.842 147 G N 1.504 110.362 108.800 0.096 0.000 2.166 147 G HA2 -0.355 3.596 3.960 -0.014 0.000 0.260 147 G HA3 -0.355 3.596 3.960 -0.014 0.000 0.260 147 G C 0.922 175.824 174.900 0.003 0.000 0.986 147 G CA 0.840 45.971 45.100 0.052 0.000 0.683 147 G HN 0.696 nan 8.290 nan 0.000 0.527 148 H N -1.206 117.790 119.070 -0.123 0.000 2.431 148 H HA 0.442 4.989 4.556 -0.014 0.000 0.295 148 H C 0.754 175.847 175.328 -0.392 0.000 1.038 148 H CA 0.678 56.525 56.048 -0.335 0.000 1.360 148 H CB 0.115 29.521 29.762 -0.593 0.000 1.433 148 H HN 0.349 nan 8.280 nan 0.000 0.536 149 F N -0.650 119.384 119.950 0.139 0.000 2.404 149 F HA 0.371 4.889 4.527 -0.014 0.000 0.339 149 F C 1.206 176.951 175.800 -0.092 0.000 1.105 149 F CA -0.213 57.803 58.000 0.027 0.000 1.087 149 F CB 1.383 40.409 39.000 0.043 0.000 1.143 149 F HN 0.070 nan 8.300 nan 0.000 0.491 150 A N 2.271 125.015 122.820 -0.127 0.000 2.067 150 A HA 0.439 4.751 4.320 -0.014 0.000 0.219 150 A C 1.052 178.499 177.584 -0.228 0.000 1.158 150 A CA 1.285 53.095 52.037 -0.380 0.000 0.661 150 A CB -0.747 17.734 19.000 -0.864 0.000 0.801 150 A HN 1.030 nan 8.150 nan 0.000 0.452 151 G N -2.651 106.137 108.800 -0.020 0.000 2.338 151 G HA2 0.461 4.413 3.960 -0.014 0.000 0.295 151 G HA3 0.461 4.413 3.960 -0.014 0.000 0.295 151 G C -1.248 173.959 174.900 0.511 0.000 1.461 151 G CA -0.259 45.173 45.100 0.553 0.000 0.817 151 G HN 0.338 nan 8.290 nan 0.000 0.556 152 M N 1.117 120.977 119.600 0.433 0.000 2.267 152 M HA 0.613 5.085 4.480 -0.014 0.000 0.289 152 M C -1.299 174.949 176.300 -0.088 0.000 1.043 152 M CA -1.007 54.368 55.300 0.125 0.000 0.928 152 M CB 2.176 34.807 32.600 0.052 0.000 1.613 152 M HN 0.921 nan 8.290 nan 0.000 0.450 153 V N 7.108 126.926 119.914 -0.159 0.000 2.384 153 V HA 0.645 4.757 4.120 -0.014 0.000 0.287 153 V C -1.620 174.358 176.094 -0.194 0.000 1.020 153 V CA -0.394 61.733 62.300 -0.288 0.000 0.850 153 V CB 1.480 33.081 31.823 -0.369 0.000 0.987 153 V HN 0.879 nan 8.190 nan 0.000 0.436 154 L N 7.619 128.742 121.223 -0.165 0.000 2.319 154 L HA 0.593 4.924 4.340 -0.014 0.000 0.281 154 L C -0.526 176.309 176.870 -0.058 0.000 1.005 154 L CA -0.459 54.313 54.840 -0.114 0.000 0.828 154 L CB 1.746 43.723 42.059 -0.137 0.000 1.227 154 L HN 0.542 nan 8.230 nan 0.000 0.415 155 I N 3.131 123.701 120.570 -0.001 0.000 2.306 155 I HA 0.120 4.281 4.170 -0.014 0.000 0.288 155 I C 0.393 176.610 176.117 0.165 0.000 1.036 155 I CA -0.399 60.954 61.300 0.089 0.000 1.221 155 I CB 1.222 39.281 38.000 0.099 0.000 1.385 155 I HN 0.802 nan 8.210 nan 0.000 0.472 156 S N 5.099 120.846 115.700 0.079 0.000 3.255 156 S HA -0.109 4.352 4.470 -0.014 0.000 0.358 156 S C -2.277 172.324 174.600 0.001 0.000 0.915 156 S CA -0.681 57.548 58.200 0.049 0.000 1.335 156 S CB -1.777 61.457 63.200 0.056 0.000 0.938 156 S HN 0.489 nan 8.310 nan 0.000 0.550 157 P HA 0.430 nan 4.420 nan 0.000 0.276 157 P C 0.078 177.345 177.300 -0.055 0.000 1.244 157 P CA -0.969 62.090 63.100 -0.069 0.000 0.801 157 P CB 0.669 32.308 31.700 -0.101 0.000 1.006 158 L N 3.753 124.933 121.223 -0.071 0.000 2.433 158 L HA 0.082 4.414 4.340 -0.014 0.000 0.284 158 L C 0.744 177.550 176.870 -0.107 0.000 1.120 158 L CA 0.463 55.255 54.840 -0.081 0.000 0.879 158 L CB -0.699 41.304 42.059 -0.094 0.000 1.232 158 L HN 0.284 nan 8.230 nan 0.000 0.454 159 V N 2.983 122.843 119.914 -0.090 0.000 3.431 159 V HA 0.419 4.530 4.120 -0.014 0.000 0.255 159 V C -0.092 175.955 176.094 -0.078 0.000 1.403 159 V CA -0.063 62.181 62.300 -0.093 0.000 1.101 159 V CB 0.406 32.177 31.823 -0.087 0.000 0.891 159 V HN 0.482 nan 8.190 nan 0.000 0.446 160 L N 1.652 122.837 121.223 -0.063 0.000 2.401 160 L HA 0.977 5.308 4.340 -0.014 0.000 0.266 160 L C -0.287 176.553 176.870 -0.050 0.000 0.991 160 L CA -0.368 54.443 54.840 -0.048 0.000 0.818 160 L CB 1.758 43.802 42.059 -0.024 0.000 1.321 160 L HN 0.303 nan 8.230 nan 0.000 0.413 161 A N 3.172 125.964 122.820 -0.047 0.000 2.312 161 A HA 0.532 4.844 4.320 -0.014 0.000 0.328 161 A C -0.472 177.096 177.584 -0.027 0.000 1.158 161 A CA -0.634 51.377 52.037 -0.043 0.000 0.821 161 A CB 0.502 19.473 19.000 -0.048 0.000 1.170 161 A HN 0.833 nan 8.150 nan 0.000 0.490 162 N N 2.400 121.085 118.700 -0.024 0.000 2.411 162 N HA 0.103 4.834 4.740 -0.014 0.000 0.261 162 N C -1.164 174.343 175.510 -0.006 0.000 1.248 162 N CA -0.834 52.208 53.050 -0.013 0.000 0.885 162 N CB 0.787 39.266 38.487 -0.014 0.000 1.062 162 N HN 0.348 nan 8.380 nan 0.000 0.471 163 P HA -0.155 nan 4.420 nan 0.000 0.219 163 P C -0.314 176.992 177.300 0.011 0.000 1.150 163 P CA 1.367 64.469 63.100 0.003 0.000 0.814 163 P CB 0.025 31.727 31.700 0.004 0.000 0.787 164 E N 0.064 120.271 120.200 0.012 0.000 2.368 164 E HA 0.127 4.468 4.350 -0.014 0.000 0.188 164 E C 0.828 177.448 176.600 0.033 0.000 1.061 164 E CA 0.118 56.531 56.400 0.022 0.000 0.933 164 E CB -0.240 29.469 29.700 0.014 0.000 1.091 164 E HN 0.266 nan 8.360 nan 0.000 0.458 165 S N -0.719 114.997 115.700 0.027 0.000 2.787 165 S HA 0.432 4.894 4.470 -0.014 0.000 0.255 165 S C 1.119 175.734 174.600 0.024 0.000 1.051 165 S CA -0.072 58.147 58.200 0.032 0.000 1.124 165 S CB 1.009 64.218 63.200 0.016 0.000 1.104 165 S HN 0.219 nan 8.310 nan 0.000 0.623 166 A N 2.134 124.967 122.820 0.021 0.000 2.616 166 A HA 0.533 4.844 4.320 -0.014 0.000 0.294 166 A C 0.774 178.372 177.584 0.022 0.000 1.091 166 A CA -0.001 52.042 52.037 0.010 0.000 0.971 166 A CB -0.533 18.462 19.000 -0.009 0.000 1.222 166 A HN 0.548 nan 8.150 nan 0.000 0.521 167 T N -2.635 111.950 114.554 0.052 0.000 2.748 167 T HA 0.233 4.574 4.350 -0.014 0.000 0.304 167 T C 1.625 176.370 174.700 0.076 0.000 1.041 167 T CA 0.626 62.769 62.100 0.072 0.000 1.033 167 T CB 0.434 69.369 68.868 0.112 0.000 0.995 167 T HN 0.591 nan 8.240 nan 0.000 0.536 168 T N -0.619 113.983 114.554 0.080 0.000 2.720 168 T HA -0.190 4.152 4.350 -0.014 0.000 0.268 168 T C 1.528 176.282 174.700 0.090 0.000 1.037 168 T CA 1.476 63.617 62.100 0.068 0.000 1.144 168 T CB -0.915 67.990 68.868 0.062 0.000 0.864 168 T HN 0.607 nan 8.240 nan 0.000 0.444 169 F N 2.690 122.637 119.950 -0.004 0.000 2.075 169 F HA 0.026 4.556 4.527 0.006 0.000 0.297 169 F C 2.311 178.110 175.800 -0.002 0.000 1.113 169 F CA 1.306 59.304 58.000 -0.002 0.000 1.218 169 F CB -0.223 38.776 39.000 -0.002 0.000 0.984 169 F HN -0.113 nan 8.300 nan 0.000 0.472 170 K N 0.391 120.808 120.400 0.029 0.000 2.147 170 K HA -0.095 4.216 4.320 -0.014 0.000 0.205 170 K C 2.197 178.726 176.600 -0.118 0.000 1.049 170 K CA 1.417 57.656 56.287 -0.080 0.000 0.936 170 K CB -0.880 31.657 32.500 0.061 0.000 0.722 170 K HN 0.298 nan 8.250 nan 0.000 0.446 171 V N 1.472 121.346 119.914 -0.068 0.000 2.323 171 V HA -0.205 3.907 4.120 -0.014 0.000 0.244 171 V C 2.349 178.389 176.094 -0.089 0.000 1.041 171 V CA 1.144 63.408 62.300 -0.060 0.000 1.025 171 V CB -0.418 31.387 31.823 -0.029 0.000 0.656 171 V HN 0.141 nan 8.190 nan 0.000 0.451 172 L N 0.888 122.043 121.223 -0.114 0.000 2.046 172 L HA -0.075 4.257 4.340 -0.014 0.000 0.208 172 L C 2.471 179.235 176.870 -0.177 0.000 1.077 172 L CA 2.323 57.089 54.840 -0.122 0.000 0.747 172 L CB -0.959 41.042 42.059 -0.096 0.000 0.896 172 L HN 0.223 nan 8.230 nan 0.000 0.432 173 A N -0.327 122.305 122.820 -0.313 0.000 1.865 173 A HA -0.204 4.107 4.320 -0.014 0.000 0.217 173 A C 2.471 179.954 177.584 -0.169 0.000 1.191 173 A CA 2.335 54.181 52.037 -0.318 0.000 0.623 173 A CB -1.375 17.321 19.000 -0.507 0.000 0.826 173 A HN 0.591 nan 8.150 nan 0.000 0.444 174 A N -0.459 122.281 122.820 -0.134 0.000 1.877 174 A HA -0.185 4.127 4.320 -0.014 0.000 0.216 174 A C 2.132 179.685 177.584 -0.052 0.000 1.186 174 A CA 1.886 53.880 52.037 -0.072 0.000 0.620 174 A CB -0.501 18.468 19.000 -0.053 0.000 0.822 174 A HN 0.546 nan 8.150 nan 0.000 0.443 175 K N -0.538 119.828 120.400 -0.055 0.000 2.103 175 K HA -0.080 4.231 4.320 -0.014 0.000 0.207 175 K C 1.897 178.476 176.600 -0.034 0.000 1.048 175 K CA 1.376 57.641 56.287 -0.036 0.000 0.930 175 K CB -0.373 32.106 32.500 -0.035 0.000 0.716 175 K HN 0.314 nan 8.250 nan 0.000 0.444 176 V N 1.398 121.282 119.914 -0.050 0.000 2.358 176 V HA -0.222 3.890 4.120 -0.014 0.000 0.246 176 V C 2.169 178.244 176.094 -0.031 0.000 1.047 176 V CA 1.326 63.601 62.300 -0.042 0.000 1.035 176 V CB -0.257 31.531 31.823 -0.057 0.000 0.658 176 V HN 0.220 nan 8.190 nan 0.000 0.452 177 L N 0.594 121.795 121.223 -0.037 0.000 2.083 177 L HA -0.178 4.153 4.340 -0.014 0.000 0.209 177 L C 2.321 179.185 176.870 -0.010 0.000 1.083 177 L CA 1.957 56.782 54.840 -0.024 0.000 0.752 177 L CB -0.893 41.149 42.059 -0.029 0.000 0.899 177 L HN 0.409 nan 8.230 nan 0.000 0.433 178 N N -0.379 118.316 118.700 -0.007 0.000 2.205 178 N HA -0.197 4.534 4.740 -0.014 0.000 0.186 178 N C 1.827 177.340 175.510 0.006 0.000 1.015 178 N CA 1.246 54.300 53.050 0.006 0.000 0.862 178 N CB 0.018 38.510 38.487 0.008 0.000 0.986 178 N HN 0.413 nan 8.380 nan 0.000 0.429 179 L N 0.172 121.395 121.223 -0.000 0.000 2.156 179 L HA -0.066 4.266 4.340 -0.014 0.000 0.208 179 L C 2.179 179.051 176.870 0.002 0.000 1.095 179 L CA 0.549 55.389 54.840 0.001 0.000 0.770 179 L CB -0.089 41.969 42.059 -0.003 0.000 0.914 179 L HN 0.016 nan 8.230 nan 0.000 0.439 180 V N -0.985 118.929 119.914 0.000 0.000 2.436 180 V HA -0.007 4.105 4.120 -0.014 0.000 0.240 180 V C 1.037 177.134 176.094 0.004 0.000 1.040 180 V CA 0.701 63.002 62.300 0.001 0.000 1.052 180 V CB 0.141 31.963 31.823 -0.001 0.000 0.707 180 V HN 0.208 nan 8.190 nan 0.000 0.469 181 L N 2.070 123.296 121.223 0.005 0.000 2.556 181 L HA 0.314 4.646 4.340 -0.014 0.000 0.243 181 L C -1.694 175.186 176.870 0.015 0.000 1.331 181 L CA -1.040 53.805 54.840 0.009 0.000 0.927 181 L CB 1.609 43.673 42.059 0.008 0.000 1.219 181 L HN 0.180 nan 8.230 nan 0.000 0.490 182 P HA -0.090 nan 4.420 nan 0.000 0.221 182 P C 0.660 177.984 177.300 0.039 0.000 1.150 182 P CA 1.132 64.250 63.100 0.031 0.000 0.800 182 P CB 0.310 32.030 31.700 0.033 0.000 0.787 183 N N -0.453 118.264 118.700 0.029 0.000 2.467 183 N HA 0.012 4.743 4.740 -0.014 0.000 0.184 183 N C 0.572 176.097 175.510 0.025 0.000 1.106 183 N CA -0.013 53.053 53.050 0.027 0.000 0.892 183 N CB -0.838 37.658 38.487 0.016 0.000 0.969 183 N HN 0.145 nan 8.380 nan 0.000 0.454 184 L N 1.028 122.266 121.223 0.025 0.000 2.562 184 L HA 0.041 4.372 4.340 -0.014 0.000 0.271 184 L C 0.612 177.500 176.870 0.030 0.000 1.167 184 L CA 0.169 55.022 54.840 0.022 0.000 0.917 184 L CB 0.184 42.253 42.059 0.017 0.000 1.187 184 L HN -0.054 nan 8.230 nan 0.000 0.482 185 S N 3.864 119.581 115.700 0.028 0.000 2.632 185 S HA 0.223 4.684 4.470 -0.014 0.000 0.271 185 S C 0.737 175.357 174.600 0.033 0.000 1.260 185 S CA -0.682 57.539 58.200 0.035 0.000 1.010 185 S CB 1.004 64.221 63.200 0.028 0.000 0.965 185 S HN 0.714 nan 8.310 nan 0.000 0.534 186 L N 3.627 124.874 121.223 0.040 0.000 2.509 186 L HA 0.405 4.736 4.340 -0.014 0.000 0.222 186 L C 1.004 177.891 176.870 0.029 0.000 1.123 186 L CA 1.548 56.408 54.840 0.034 0.000 0.856 186 L CB -0.928 41.155 42.059 0.041 0.000 0.985 186 L HN 1.109 nan 8.230 nan 0.000 0.456 187 G N -0.245 108.573 108.800 0.030 0.000 3.055 187 G HA2 -0.116 3.835 3.960 -0.014 0.000 0.686 187 G HA3 -0.116 3.835 3.960 -0.014 0.000 0.686 187 G C -2.527 172.392 174.900 0.032 0.000 1.087 187 G CA -0.742 44.374 45.100 0.027 0.000 0.779 187 G HN 0.092 nan 8.290 nan 0.000 0.599 188 P HA 0.324 nan 4.420 nan 0.000 0.265 188 P C 0.632 177.955 177.300 0.039 0.000 1.187 188 P CA -0.295 62.832 63.100 0.046 0.000 0.766 188 P CB 0.553 32.282 31.700 0.048 0.000 0.820 189 I N 2.106 122.703 120.570 0.045 0.000 2.823 189 I HA 0.037 4.198 4.170 -0.014 0.000 0.290 189 I C 0.597 176.726 176.117 0.020 0.000 1.091 189 I CA 0.055 61.367 61.300 0.021 0.000 1.365 189 I CB 0.452 38.457 38.000 0.008 0.000 1.427 189 I HN 0.283 nan 8.210 nan 0.000 0.583 190 D N 2.739 123.138 120.400 -0.003 0.000 2.336 190 D HA 0.061 4.693 4.640 -0.014 0.000 0.249 190 D C 1.106 177.398 176.300 -0.014 0.000 1.213 190 D CA 0.319 54.319 54.000 0.000 0.000 0.870 190 D CB 0.817 41.612 40.800 -0.008 0.000 1.076 190 D HN 0.509 nan 8.370 nan 0.000 0.483 191 S N 1.864 117.567 115.700 0.006 0.000 2.465 191 S HA -0.235 4.227 4.470 -0.014 0.000 0.241 191 S C 1.832 176.409 174.600 -0.039 0.000 1.000 191 S CA 1.072 59.250 58.200 -0.037 0.000 0.964 191 S CB -0.514 62.714 63.200 0.048 0.000 0.763 191 S HN 0.453 nan 8.310 nan 0.000 0.512 192 S N 1.840 117.544 115.700 0.007 0.000 2.447 192 S HA -0.049 4.413 4.470 -0.014 0.000 0.233 192 S C 1.860 176.521 174.600 0.101 0.000 1.006 192 S CA 0.672 58.906 58.200 0.056 0.000 0.957 192 S CB -0.915 62.322 63.200 0.062 0.000 0.773 192 S HN 0.935 nan 8.310 nan 0.000 0.507 193 V N -1.171 118.729 119.914 -0.024 0.000 3.217 193 V HA 0.128 4.239 4.120 -0.014 0.000 0.264 193 V C 1.947 178.009 176.094 -0.053 0.000 1.135 193 V CA 0.659 62.855 62.300 -0.174 0.000 1.142 193 V CB -0.896 30.796 31.823 -0.219 0.000 0.754 193 V HN 0.313 nan 8.190 nan 0.000 0.484 194 L N 0.823 122.060 121.223 0.024 0.000 2.044 194 L HA 0.241 4.573 4.340 -0.014 0.000 0.205 194 L C 1.439 178.398 176.870 0.149 0.000 1.075 194 L CA 1.901 56.761 54.840 0.034 0.000 0.747 194 L CB -0.610 41.333 42.059 -0.194 0.000 0.903 194 L HN 0.642 nan 8.230 nan 0.000 0.435 195 S N -2.462 113.334 115.700 0.160 0.000 2.556 195 S HA 0.408 4.869 4.470 -0.014 0.000 0.271 195 S C 0.637 175.194 174.600 -0.073 0.000 1.135 195 S CA -0.716 57.504 58.200 0.033 0.000 0.858 195 S CB 1.287 64.437 63.200 -0.084 0.000 1.114 195 S HN 0.130 nan 8.310 nan 0.000 0.468 196 R N 1.233 121.495 120.500 -0.396 0.000 2.240 196 R HA 0.134 4.465 4.340 -0.014 0.000 0.203 196 R C 0.347 176.524 176.300 -0.205 0.000 1.011 196 R CA 0.172 56.003 56.100 -0.449 0.000 1.007 196 R CB -0.083 29.861 30.300 -0.593 0.000 0.911 196 R HN 0.496 nan 8.270 nan 0.000 0.468 197 N N 2.073 120.676 118.700 -0.162 0.000 2.399 197 N HA -0.024 4.707 4.740 -0.014 0.000 0.259 197 N C 0.370 175.838 175.510 -0.070 0.000 1.160 197 N CA 0.411 53.394 53.050 -0.111 0.000 0.946 197 N CB 0.776 39.193 38.487 -0.117 0.000 1.156 197 N HN 0.035 nan 8.380 nan 0.000 0.489 198 K N 1.706 122.075 120.400 -0.052 0.000 2.152 198 K HA -0.103 4.208 4.320 -0.014 0.000 0.206 198 K C 1.220 177.810 176.600 -0.016 0.000 1.048 198 K CA 1.357 57.629 56.287 -0.025 0.000 0.933 198 K CB 0.122 32.611 32.500 -0.019 0.000 0.721 198 K HN 0.514 nan 8.250 nan 0.000 0.447 199 T N 1.369 115.907 114.554 -0.026 0.000 2.737 199 T HA -0.103 4.239 4.350 -0.014 0.000 0.265 199 T C 1.616 176.309 174.700 -0.011 0.000 1.038 199 T CA 1.071 63.159 62.100 -0.019 0.000 1.144 199 T CB -0.047 68.803 68.868 -0.030 0.000 0.866 199 T HN 0.187 nan 8.240 nan 0.000 0.434 200 E N 0.767 120.950 120.200 -0.028 0.000 2.153 200 E HA -0.062 4.280 4.350 -0.014 0.000 0.194 200 E C 2.405 179.017 176.600 0.021 0.000 0.988 200 E CA 0.578 56.964 56.400 -0.024 0.000 0.811 200 E CB -0.428 29.229 29.700 -0.072 0.000 0.746 200 E HN 0.315 nan 8.360 nan 0.000 0.466 201 V N 1.895 121.818 119.914 0.015 0.000 2.358 201 V HA -0.213 3.899 4.120 -0.014 0.000 0.246 201 V C 1.801 177.963 176.094 0.113 0.000 1.047 201 V CA 1.785 64.115 62.300 0.049 0.000 1.035 201 V CB -0.381 31.454 31.823 0.020 0.000 0.658 201 V HN 0.109 nan 8.190 nan 0.000 0.452 202 D N 0.028 120.467 120.400 0.066 0.000 2.144 202 D HA -0.102 4.530 4.640 -0.014 0.000 0.199 202 D C 2.080 178.418 176.300 0.063 0.000 0.984 202 D CA 1.244 55.279 54.000 0.059 0.000 0.834 202 D CB -0.115 40.702 40.800 0.029 0.000 0.955 202 D HN 0.390 nan 8.370 nan 0.000 0.465 203 I N 0.126 120.731 120.570 0.060 0.000 2.179 203 I HA -0.303 3.858 4.170 -0.014 0.000 0.242 203 I C 2.374 178.534 176.117 0.072 0.000 1.088 203 I CA 0.971 62.300 61.300 0.049 0.000 1.357 203 I CB -0.265 37.754 38.000 0.031 0.000 1.051 203 I HN -0.006 nan 8.210 nan 0.000 0.409 204 Y N 1.985 122.282 120.300 -0.004 0.000 2.070 204 Y HA -0.339 4.201 4.550 -0.015 0.000 0.280 204 Y C 2.167 178.080 175.900 0.022 0.000 1.148 204 Y CA 2.246 60.353 58.100 0.011 0.000 1.125 204 Y CB -0.617 37.848 38.460 0.008 0.000 0.975 204 Y HN 0.175 nan 8.280 nan 0.000 0.492 205 N N -0.700 118.104 118.700 0.172 0.000 2.519 205 N HA -0.134 4.597 4.740 -0.014 0.000 0.186 205 N C 1.121 176.619 175.510 -0.019 0.000 1.062 205 N CA 1.053 54.149 53.050 0.077 0.000 0.910 205 N CB -0.121 38.448 38.487 0.136 0.000 0.958 205 N HN 0.431 nan 8.380 nan 0.000 0.445 206 S N -1.570 114.114 115.700 -0.028 0.000 2.603 206 S HA 0.070 4.532 4.470 -0.014 0.000 0.232 206 S C -0.072 174.497 174.600 -0.052 0.000 1.016 206 S CA -0.569 57.611 58.200 -0.033 0.000 0.976 206 S CB 0.448 63.643 63.200 -0.010 0.000 0.921 206 S HN 0.037 nan 8.310 nan 0.000 0.516 207 D N 3.887 124.239 120.400 -0.079 0.000 2.339 207 D HA 0.243 4.874 4.640 -0.014 0.000 0.256 207 D C -1.336 174.903 176.300 -0.101 0.000 1.214 207 D CA -1.909 52.053 54.000 -0.063 0.000 0.877 207 D CB 1.694 42.485 40.800 -0.015 0.000 1.111 207 D HN 0.075 nan 8.370 nan 0.000 0.478 208 P HA -0.060 nan 4.420 nan 0.000 0.226 208 P C 1.466 178.667 177.300 -0.165 0.000 1.153 208 P CA 0.522 63.550 63.100 -0.119 0.000 0.777 208 P CB 0.403 32.041 31.700 -0.104 0.000 0.794 209 L N -1.116 119.963 121.223 -0.241 0.000 2.492 209 L HA 0.127 4.458 4.340 -0.014 0.000 0.223 209 L C 1.372 178.099 176.870 -0.239 0.000 1.132 209 L CA 0.050 54.656 54.840 -0.390 0.000 0.850 209 L CB -0.310 41.204 42.059 -0.909 0.000 0.966 209 L HN -0.119 nan 8.230 nan 0.000 0.454 210 I N -0.247 120.248 120.570 -0.124 0.000 2.395 210 I HA 0.017 4.178 4.170 -0.014 0.000 0.289 210 I C 0.024 176.072 176.117 -0.115 0.000 1.023 210 I CA -0.310 60.937 61.300 -0.088 0.000 1.350 210 I CB 1.546 39.383 38.000 -0.272 0.000 1.409 210 I HN 0.024 nan 8.210 nan 0.000 0.507 211 C N 7.433 126.698 119.300 -0.058 0.000 2.227 211 C HA 0.282 4.733 4.460 -0.014 0.000 0.333 211 C C 1.622 176.604 174.990 -0.013 0.000 1.145 211 C CA -0.509 58.474 59.018 -0.058 0.000 1.643 211 C CB -0.931 26.757 27.740 -0.086 0.000 2.185 211 C HN 0.830 nan 8.230 nan 0.000 0.497 212 R N 3.235 123.722 120.500 -0.023 0.000 2.317 212 R HA 0.193 4.524 4.340 -0.014 0.000 0.208 212 R C 1.162 177.497 176.300 0.059 0.000 0.914 212 R CA 0.072 56.200 56.100 0.046 0.000 1.060 212 R CB 0.136 30.453 30.300 0.027 0.000 1.015 212 R HN 0.774 nan 8.270 nan 0.000 0.498 213 A N 0.945 123.779 122.820 0.023 0.000 2.466 213 A HA 0.385 4.697 4.320 -0.014 0.000 0.238 213 A C 0.731 178.340 177.584 0.041 0.000 1.074 213 A CA 0.127 52.176 52.037 0.021 0.000 0.774 213 A CB 0.053 19.050 19.000 -0.004 0.000 1.015 213 A HN 0.312 nan 8.150 nan 0.000 0.498 214 G N -0.625 108.199 108.800 0.041 0.000 2.699 214 G HA2 0.406 4.357 3.960 -0.014 0.000 0.246 214 G HA3 0.406 4.357 3.960 -0.014 0.000 0.246 214 G C -0.057 174.880 174.900 0.063 0.000 1.219 214 G CA -0.492 44.639 45.100 0.052 0.000 0.866 214 G HN 0.831 nan 8.290 nan 0.000 0.572 215 L N 0.233 121.507 121.223 0.084 0.000 2.410 215 L HA 0.257 4.589 4.340 -0.014 0.000 0.273 215 L C 0.736 177.673 176.870 0.111 0.000 1.144 215 L CA 0.120 55.036 54.840 0.126 0.000 0.863 215 L CB 0.120 42.261 42.059 0.136 0.000 1.140 215 L HN 0.442 nan 8.230 nan 0.000 0.463 216 K N 3.361 123.841 120.400 0.133 0.000 2.185 216 K HA 0.200 4.511 4.320 -0.014 0.000 0.271 216 K C 1.177 177.857 176.600 0.133 0.000 1.013 216 K CA -0.609 55.744 56.287 0.111 0.000 0.943 216 K CB 1.287 33.844 32.500 0.095 0.000 0.998 216 K HN 0.481 nan 8.250 nan 0.000 0.468 217 V N 1.209 121.175 119.914 0.086 0.000 2.250 217 V HA -0.391 3.720 4.120 -0.014 0.000 0.250 217 V C 2.252 178.397 176.094 0.086 0.000 1.060 217 V CA 1.942 64.281 62.300 0.066 0.000 1.030 217 V CB -0.469 31.375 31.823 0.036 0.000 0.643 217 V HN 1.013 nan 8.190 nan 0.000 0.445 218 C N -0.858 118.506 119.300 0.107 0.000 2.413 218 C HA -0.209 4.243 4.460 -0.014 0.000 0.276 218 C C 2.556 177.657 174.990 0.186 0.000 1.236 218 C CA 1.362 60.455 59.018 0.124 0.000 1.735 218 C CB -1.159 26.653 27.740 0.121 0.000 2.031 218 C HN 0.629 nan 8.230 nan 0.000 0.474 219 F N 1.478 121.478 119.950 0.083 0.000 2.186 219 F HA 0.103 4.620 4.527 -0.017 0.000 0.299 219 F C 2.227 178.097 175.800 0.117 0.000 1.090 219 F CA 1.649 59.726 58.000 0.128 0.000 1.307 219 F CB -0.826 38.259 39.000 0.142 0.000 1.019 219 F HN 0.272 nan 8.300 nan 0.000 0.489 220 G N 0.418 109.298 108.800 0.132 0.000 2.440 220 G HA2 -0.257 3.694 3.960 -0.014 0.000 0.218 220 G HA3 -0.257 3.694 3.960 -0.014 0.000 0.218 220 G C 1.829 176.712 174.900 -0.029 0.000 1.154 220 G CA 1.229 46.352 45.100 0.038 0.000 0.767 220 G HN 0.426 nan 8.290 nan 0.000 0.552 221 I N 0.295 120.860 120.570 -0.009 0.000 2.179 221 I HA -0.190 3.971 4.170 -0.014 0.000 0.242 221 I C 2.977 179.058 176.117 -0.060 0.000 1.088 221 I CA 1.028 62.312 61.300 -0.026 0.000 1.357 221 I CB -0.140 37.861 38.000 0.002 0.000 1.051 221 I HN 0.092 nan 8.210 nan 0.000 0.409 222 Q N 0.416 120.175 119.800 -0.068 0.000 2.135 222 Q HA -0.138 4.194 4.340 -0.014 0.000 0.204 222 Q C 2.327 178.214 176.000 -0.189 0.000 0.981 222 Q CA 1.512 57.272 55.803 -0.071 0.000 0.856 222 Q CB -0.471 28.247 28.738 -0.034 0.000 0.902 222 Q HN 0.557 nan 8.270 nan 0.000 0.425 223 L N -0.206 120.846 121.223 -0.284 0.000 2.217 223 L HA -0.086 4.245 4.340 -0.014 0.000 0.211 223 L C 2.264 178.952 176.870 -0.302 0.000 1.107 223 L CA 0.500 55.133 54.840 -0.345 0.000 0.783 223 L CB -0.359 41.555 42.059 -0.241 0.000 0.919 223 L HN 0.181 nan 8.230 nan 0.000 0.442 224 L N -0.398 120.706 121.223 -0.198 0.000 2.156 224 L HA -0.130 4.202 4.340 -0.014 0.000 0.208 224 L C 2.238 179.008 176.870 -0.167 0.000 1.095 224 L CA 0.714 55.463 54.840 -0.153 0.000 0.770 224 L CB -0.524 41.479 42.059 -0.093 0.000 0.914 224 L HN 0.355 nan 8.230 nan 0.000 0.439 225 N N 0.809 119.405 118.700 -0.173 0.000 2.084 225 N HA -0.156 4.575 4.740 -0.014 0.000 0.190 225 N C 1.931 177.298 175.510 -0.239 0.000 1.030 225 N CA 1.578 54.541 53.050 -0.144 0.000 0.849 225 N CB -0.442 38.002 38.487 -0.071 0.000 1.012 225 N HN 0.257 nan 8.380 nan 0.000 0.423 226 A N 0.941 123.456 122.820 -0.509 0.000 1.892 226 A HA -0.152 4.160 4.320 -0.014 0.000 0.218 226 A C 2.524 179.866 177.584 -0.404 0.000 1.188 226 A CA 1.821 53.391 52.037 -0.779 0.000 0.631 226 A CB -1.013 16.986 19.000 -1.668 0.000 0.822 226 A HN 0.125 nan 8.150 nan 0.000 0.447 227 V N -0.611 119.115 119.914 -0.314 0.000 2.343 227 V HA -0.212 3.900 4.120 -0.014 0.000 0.247 227 V C 2.801 178.815 176.094 -0.133 0.000 1.051 227 V CA 2.362 64.547 62.300 -0.192 0.000 1.036 227 V CB -0.721 31.009 31.823 -0.155 0.000 0.654 227 V HN 0.664 nan 8.190 nan 0.000 0.451 228 S N -0.791 114.835 115.700 -0.123 0.000 2.383 228 S HA -0.149 4.312 4.470 -0.014 0.000 0.227 228 S C 2.151 176.712 174.600 -0.065 0.000 1.026 228 S CA 1.351 59.504 58.200 -0.079 0.000 0.981 228 S CB -0.167 62.992 63.200 -0.068 0.000 0.818 228 S HN 0.564 nan 8.310 nan 0.000 0.472 229 R N -0.038 120.414 120.500 -0.079 0.000 2.119 229 R HA 0.080 4.412 4.340 -0.014 0.000 0.222 229 R C 2.201 178.475 176.300 -0.044 0.000 1.088 229 R CA 1.114 57.188 56.100 -0.044 0.000 0.984 229 R CB -0.341 29.946 30.300 -0.021 0.000 0.884 229 R HN 0.282 nan 8.270 nan 0.000 0.447 230 V N 1.210 121.077 119.914 -0.079 0.000 2.358 230 V HA -0.242 3.869 4.120 -0.014 0.000 0.246 230 V C 2.271 178.331 176.094 -0.056 0.000 1.047 230 V CA 1.883 64.138 62.300 -0.075 0.000 1.035 230 V CB -0.400 31.358 31.823 -0.108 0.000 0.658 230 V HN 0.375 nan 8.190 nan 0.000 0.452 231 E N 0.186 120.354 120.200 -0.054 0.000 2.058 231 E HA -0.265 4.076 4.350 -0.014 0.000 0.194 231 E C 2.436 179.024 176.600 -0.020 0.000 0.997 231 E CA 1.520 57.900 56.400 -0.035 0.000 0.801 231 E CB -0.071 29.608 29.700 -0.034 0.000 0.746 231 E HN 0.491 nan 8.360 nan 0.000 0.450 232 R N -0.516 119.973 120.500 -0.018 0.000 2.148 232 R HA -0.018 4.314 4.340 -0.014 0.000 0.223 232 R C 2.178 178.479 176.300 0.001 0.000 1.088 232 R CA 0.821 56.917 56.100 -0.006 0.000 0.985 232 R CB -0.030 30.267 30.300 -0.006 0.000 0.880 232 R HN 0.155 nan 8.270 nan 0.000 0.451 233 A N 0.914 123.733 122.820 -0.002 0.000 2.021 233 A HA 0.009 4.320 4.320 -0.014 0.000 0.216 233 A C 2.056 179.645 177.584 0.009 0.000 1.163 233 A CA 0.416 52.457 52.037 0.007 0.000 0.676 233 A CB -0.233 18.770 19.000 0.005 0.000 0.818 233 A HN 0.131 nan 8.150 nan 0.000 0.453 234 L N -0.292 120.931 121.223 -0.001 0.000 2.021 234 L HA -0.178 4.153 4.340 -0.014 0.000 0.215 234 L C -0.593 176.296 176.870 0.033 0.000 1.074 234 L CA 1.734 56.579 54.840 0.009 0.000 0.760 234 L CB -1.742 40.318 42.059 0.002 0.000 0.889 234 L HN 0.247 nan 8.230 nan 0.000 0.433 235 P HA -0.158 nan 4.420 nan 0.000 0.228 235 P C 0.926 178.252 177.300 0.043 0.000 1.151 235 P CA 1.195 64.317 63.100 0.036 0.000 0.770 235 P CB -0.066 31.651 31.700 0.027 0.000 0.786 236 K N -1.301 119.125 120.400 0.043 0.000 2.402 236 K HA 0.131 4.442 4.320 -0.014 0.000 0.204 236 K C 0.172 176.811 176.600 0.065 0.000 1.056 236 K CA -0.311 56.006 56.287 0.050 0.000 1.069 236 K CB -0.153 32.373 32.500 0.043 0.000 0.888 236 K HN 0.034 nan 8.250 nan 0.000 0.546 237 L N 3.529 124.794 121.223 0.069 0.000 2.407 237 L HA 0.114 4.446 4.340 -0.014 0.000 0.282 237 L C 0.644 177.596 176.870 0.135 0.000 1.110 237 L CA 0.760 55.652 54.840 0.087 0.000 0.863 237 L CB 0.996 43.085 42.059 0.050 0.000 1.207 237 L HN 0.342 nan 8.230 nan 0.000 0.454 238 T N 0.878 115.517 114.554 0.142 0.000 3.010 238 T HA 0.150 4.491 4.350 -0.014 0.000 0.257 238 T C 0.621 175.432 174.700 0.184 0.000 1.020 238 T CA 0.030 62.219 62.100 0.149 0.000 0.938 238 T CB -0.123 68.809 68.868 0.107 0.000 1.049 238 T HN 0.255 nan 8.240 nan 0.000 0.522 239 V N 4.335 124.382 119.914 0.221 0.000 2.599 239 V HA 0.256 4.368 4.120 -0.014 0.000 0.300 239 V C -2.347 173.955 176.094 0.346 0.000 1.034 239 V CA -1.867 60.589 62.300 0.260 0.000 1.115 239 V CB 0.766 32.738 31.823 0.250 0.000 0.934 239 V HN 0.241 nan 8.190 nan 0.000 0.485 240 P HA 0.226 nan 4.420 nan 0.000 0.267 240 P C -1.120 176.545 177.300 0.609 0.000 1.205 240 P CA 0.366 63.694 63.100 0.379 0.000 0.765 240 P CB 0.092 31.982 31.700 0.316 0.000 0.828 241 F N 2.273 122.431 119.950 0.347 0.000 2.588 241 F HA 0.730 5.249 4.527 -0.013 0.000 0.310 241 F C -1.736 173.934 175.800 -0.217 0.000 1.082 241 F CA -1.777 56.241 58.000 0.029 0.000 0.929 241 F CB 1.189 40.165 39.000 -0.040 0.000 1.254 241 F HN 0.069 nan 8.300 nan 0.000 0.455 242 L N 4.326 125.198 121.223 -0.585 0.000 2.313 242 L HA 0.724 5.055 4.340 -0.014 0.000 0.283 242 L C -1.770 174.970 176.870 -0.217 0.000 1.013 242 L CA -0.820 53.612 54.840 -0.679 0.000 0.816 242 L CB 1.493 42.682 42.059 -1.450 0.000 1.236 242 L HN 0.832 nan 8.230 nan 0.000 0.419 243 L N 6.339 127.537 121.223 -0.042 0.000 2.319 243 L HA 0.606 4.937 4.340 -0.014 0.000 0.281 243 L C -1.537 175.329 176.870 -0.007 0.000 1.005 243 L CA -0.209 54.645 54.840 0.023 0.000 0.828 243 L CB 1.346 43.493 42.059 0.147 0.000 1.227 243 L HN 0.588 nan 8.230 nan 0.000 0.415 244 L N 4.987 126.218 121.223 0.014 0.000 2.305 244 L HA 0.686 5.017 4.340 -0.014 0.000 0.284 244 L C -0.613 176.324 176.870 0.112 0.000 1.013 244 L CA -0.535 54.371 54.840 0.111 0.000 0.819 244 L CB 1.638 43.796 42.059 0.165 0.000 1.227 244 L HN 0.615 nan 8.230 nan 0.000 0.417 245 Q N 1.991 121.869 119.800 0.130 0.000 2.359 245 Q HA 0.649 4.981 4.340 -0.014 0.000 0.274 245 Q C -0.698 175.398 176.000 0.160 0.000 1.074 245 Q CA -0.405 55.452 55.803 0.089 0.000 0.810 245 Q CB 2.477 31.190 28.738 -0.041 0.000 1.342 245 Q HN 0.647 nan 8.270 nan 0.000 0.427 246 G N 1.086 109.981 108.800 0.158 0.000 2.338 246 G HA2 0.376 4.327 3.960 -0.014 0.000 0.298 246 G HA3 0.376 4.327 3.960 -0.014 0.000 0.298 246 G C 0.676 175.663 174.900 0.144 0.000 1.140 246 G CA 0.034 45.244 45.100 0.184 0.000 0.860 246 G HN 0.812 nan 8.290 nan 0.000 0.470 247 S N 1.738 117.526 115.700 0.146 0.000 2.399 247 S HA -0.035 4.426 4.470 -0.014 0.000 0.231 247 S C 1.848 176.524 174.600 0.126 0.000 1.022 247 S CA 1.421 59.700 58.200 0.131 0.000 0.983 247 S CB -0.002 63.274 63.200 0.127 0.000 0.803 247 S HN 1.070 nan 8.310 nan 0.000 0.480 248 A N 0.920 123.836 122.820 0.160 0.000 2.684 248 A HA 0.343 4.654 4.320 -0.014 0.000 0.288 248 A C 0.135 177.758 177.584 0.065 0.000 1.337 248 A CA -0.379 51.742 52.037 0.139 0.000 0.946 248 A CB -0.301 18.848 19.000 0.248 0.000 1.093 248 A HN 0.432 nan 8.150 nan 0.000 0.543 249 D N 0.631 121.079 120.400 0.081 0.000 2.339 249 D HA 0.146 4.778 4.640 -0.014 0.000 0.256 249 D C 0.906 177.184 176.300 -0.036 0.000 1.214 249 D CA 0.089 54.123 54.000 0.057 0.000 0.877 249 D CB 0.566 41.451 40.800 0.141 0.000 1.111 249 D HN 0.338 nan 8.370 nan 0.000 0.478 250 R N 2.909 123.334 120.500 -0.126 0.000 2.317 250 R HA 0.167 4.499 4.340 -0.014 0.000 0.208 250 R C 1.321 177.540 176.300 -0.136 0.000 0.914 250 R CA 0.109 56.127 56.100 -0.137 0.000 1.060 250 R CB 0.614 30.799 30.300 -0.192 0.000 1.015 250 R HN 0.422 nan 8.270 nan 0.000 0.498 251 L N -1.139 119.975 121.223 -0.182 0.000 2.347 251 L HA 0.150 4.481 4.340 -0.014 0.000 0.196 251 L C 0.439 177.195 176.870 -0.189 0.000 1.072 251 L CA 0.357 55.039 54.840 -0.263 0.000 0.817 251 L CB 0.506 42.218 42.059 -0.578 0.000 1.029 251 L HN 0.025 nan 8.230 nan 0.000 0.478 252 C N 1.195 120.423 119.300 -0.120 0.000 2.301 252 C HA 0.259 4.710 4.460 -0.014 0.000 0.313 252 C C 0.061 175.059 174.990 0.015 0.000 1.121 252 C CA -1.463 57.544 59.018 -0.017 0.000 1.507 252 C CB -0.374 27.414 27.740 0.080 0.000 1.975 252 C HN 0.246 nan 8.230 nan 0.000 0.425 253 D N 1.848 122.246 120.400 -0.003 0.000 2.488 253 D HA -0.053 4.579 4.640 -0.014 0.000 0.238 253 D C 1.448 177.764 176.300 0.026 0.000 1.138 253 D CA 0.586 54.595 54.000 0.016 0.000 0.873 253 D CB 1.132 41.942 40.800 0.016 0.000 1.183 253 D HN 0.678 nan 8.370 nan 0.000 0.458 254 S N 3.753 119.478 115.700 0.042 0.000 2.419 254 S HA -0.218 4.244 4.470 -0.014 0.000 0.235 254 S C 1.609 176.229 174.600 0.032 0.000 1.019 254 S CA 0.895 59.094 58.200 -0.001 0.000 0.982 254 S CB -0.058 63.172 63.200 0.050 0.000 0.789 254 S HN 0.530 nan 8.310 nan 0.000 0.490 255 K N 1.310 121.801 120.400 0.152 0.000 2.059 255 K HA -0.111 4.200 4.320 -0.014 0.000 0.212 255 K C 2.430 179.110 176.600 0.132 0.000 1.050 255 K CA 1.468 57.880 56.287 0.209 0.000 0.927 255 K CB -1.034 31.536 32.500 0.117 0.000 0.714 255 K HN 0.563 nan 8.250 nan 0.000 0.447 256 G N 0.828 109.655 108.800 0.045 0.000 2.442 256 G HA2 -0.286 3.665 3.960 -0.014 0.000 0.219 256 G HA3 -0.286 3.665 3.960 -0.014 0.000 0.219 256 G C 1.574 176.461 174.900 -0.022 0.000 1.141 256 G CA 1.046 46.150 45.100 0.007 0.000 0.763 256 G HN 0.393 nan 8.290 nan 0.000 0.554 257 A N -0.048 122.716 122.820 -0.093 0.000 1.930 257 A HA 0.092 4.404 4.320 -0.014 0.000 0.217 257 A C 2.198 179.697 177.584 -0.141 0.000 1.175 257 A CA 1.368 53.307 52.037 -0.164 0.000 0.627 257 A CB -0.497 18.328 19.000 -0.292 0.000 0.815 257 A HN 0.390 nan 8.150 nan 0.000 0.443 258 Y N -0.505 119.818 120.300 0.039 0.000 2.263 258 Y HA -0.073 4.468 4.550 -0.015 0.000 0.292 258 Y C 2.170 178.094 175.900 0.040 0.000 1.130 258 Y CA 0.631 58.754 58.100 0.039 0.000 1.179 258 Y CB -0.334 38.143 38.460 0.028 0.000 0.998 258 Y HN 0.139 nan 8.280 nan 0.000 0.532 259 L N -0.879 120.442 121.223 0.164 0.000 2.056 259 L HA -0.161 4.170 4.340 -0.014 0.000 0.207 259 L C 2.325 179.243 176.870 0.080 0.000 1.078 259 L CA 1.248 56.148 54.840 0.101 0.000 0.749 259 L CB -1.556 40.541 42.059 0.064 0.000 0.901 259 L HN 0.277 nan 8.230 nan 0.000 0.433 260 L N -0.807 120.449 121.223 0.054 0.000 2.042 260 L HA -0.202 4.130 4.340 -0.014 0.000 0.210 260 L C 2.438 179.400 176.870 0.154 0.000 1.076 260 L CA 1.731 56.593 54.840 0.036 0.000 0.749 260 L CB -0.434 41.599 42.059 -0.044 0.000 0.893 260 L HN 0.159 nan 8.230 nan 0.000 0.432 261 M N -1.015 118.698 119.600 0.189 0.000 2.229 261 M HA -0.170 4.301 4.480 -0.014 0.000 0.264 261 M C 2.195 178.600 176.300 0.175 0.000 1.063 261 M CA 1.412 56.853 55.300 0.235 0.000 1.114 261 M CB -0.916 31.790 32.600 0.177 0.000 1.387 261 M HN 0.451 nan 8.290 nan 0.000 0.420 262 E N 0.251 120.535 120.200 0.140 0.000 2.060 262 E HA -0.081 4.260 4.350 -0.014 0.000 0.189 262 E C 1.978 178.633 176.600 0.093 0.000 0.974 262 E CA 0.663 57.125 56.400 0.104 0.000 0.808 262 E CB 0.196 29.950 29.700 0.091 0.000 0.768 262 E HN 0.429 nan 8.360 nan 0.000 0.453 263 L N 0.748 122.025 121.223 0.089 0.000 2.341 263 L HA 0.163 4.494 4.340 -0.014 0.000 0.214 263 L C 1.169 178.090 176.870 0.084 0.000 1.115 263 L CA -0.056 54.827 54.840 0.071 0.000 0.820 263 L CB -0.068 42.019 42.059 0.047 0.000 0.944 263 L HN -0.006 nan 8.230 nan 0.000 0.452 264 A N 0.170 123.068 122.820 0.130 0.000 2.407 264 A HA 0.179 4.490 4.320 -0.014 0.000 0.248 264 A C 0.968 178.652 177.584 0.167 0.000 1.082 264 A CA -0.238 51.900 52.037 0.169 0.000 0.785 264 A CB 0.387 19.576 19.000 0.314 0.000 1.020 264 A HN 0.047 nan 8.150 nan 0.000 0.489 265 K N 1.295 121.782 120.400 0.144 0.000 2.426 265 K HA 0.078 4.390 4.320 -0.014 0.000 0.193 265 K C 0.430 177.101 176.600 0.117 0.000 1.028 265 K CA 0.249 56.602 56.287 0.111 0.000 1.047 265 K CB -0.169 32.380 32.500 0.082 0.000 0.821 265 K HN 0.641 nan 8.250 nan 0.000 0.513 266 S N 2.522 118.328 115.700 0.175 0.000 2.573 266 S HA -0.050 4.412 4.470 -0.014 0.000 0.297 266 S C 1.249 175.880 174.600 0.051 0.000 1.280 266 S CA 0.120 58.406 58.200 0.143 0.000 1.061 266 S CB 0.612 63.941 63.200 0.215 0.000 0.812 266 S HN 0.198 nan 8.310 nan 0.000 0.500 267 Q N 1.106 120.930 119.800 0.040 0.000 2.331 267 Q HA 0.030 4.361 4.340 -0.014 0.000 0.203 267 Q C 0.057 176.051 176.000 -0.009 0.000 0.944 267 Q CA 0.692 56.504 55.803 0.016 0.000 0.892 267 Q CB 0.038 28.790 28.738 0.023 0.000 0.983 267 Q HN 0.640 nan 8.270 nan 0.000 0.482 268 D N 1.389 121.780 120.400 -0.015 0.000 2.432 268 D HA 0.137 4.768 4.640 -0.014 0.000 0.265 268 D C -1.087 175.141 176.300 -0.119 0.000 1.160 268 D CA -0.293 53.698 54.000 -0.016 0.000 0.911 268 D CB 0.095 40.918 40.800 0.038 0.000 1.052 268 D HN -0.033 nan 8.370 nan 0.000 0.508 269 K N 0.714 120.971 120.400 -0.239 0.000 2.471 269 K HA 0.667 4.979 4.320 -0.014 0.000 0.252 269 K C -1.064 175.371 176.600 -0.275 0.000 0.938 269 K CA -0.793 55.150 56.287 -0.573 0.000 0.796 269 K CB 1.794 33.717 32.500 -0.962 0.000 1.161 269 K HN -0.022 nan 8.250 nan 0.000 0.425 270 T N 3.252 117.675 114.554 -0.217 0.000 2.841 270 T HA 0.400 4.741 4.350 -0.014 0.000 0.283 270 T C -1.300 173.363 174.700 -0.061 0.000 1.000 270 T CA -0.778 61.284 62.100 -0.063 0.000 0.977 270 T CB 1.207 70.109 68.868 0.057 0.000 0.979 270 T HN 0.554 nan 8.240 nan 0.000 0.446 271 L N 2.672 123.881 121.223 -0.022 0.000 2.341 271 L HA 0.746 5.078 4.340 -0.014 0.000 0.278 271 L C -0.712 176.134 176.870 -0.040 0.000 1.005 271 L CA -0.492 54.339 54.840 -0.015 0.000 0.818 271 L CB 1.456 43.521 42.059 0.010 0.000 1.259 271 L HN 0.555 nan 8.230 nan 0.000 0.418 272 K N 5.579 125.936 120.400 -0.072 0.000 2.463 272 K HA 0.562 4.873 4.320 -0.014 0.000 0.255 272 K C -1.485 174.982 176.600 -0.221 0.000 0.942 272 K CA -0.632 55.556 56.287 -0.165 0.000 0.814 272 K CB 1.129 33.514 32.500 -0.191 0.000 1.122 272 K HN 0.557 nan 8.250 nan 0.000 0.425 273 I N 4.820 125.244 120.570 -0.242 0.000 2.336 273 I HA 0.192 4.354 4.170 -0.014 0.000 0.292 273 I C -0.691 175.249 176.117 -0.295 0.000 0.991 273 I CA -0.652 60.552 61.300 -0.160 0.000 1.227 273 I CB 0.912 38.902 38.000 -0.017 0.000 1.366 273 I HN 0.598 nan 8.210 nan 0.000 0.466 274 Y N 3.565 123.883 120.300 0.030 0.000 2.504 274 Y HA 0.248 4.789 4.550 -0.015 0.000 0.339 274 Y C 0.699 176.623 175.900 0.041 0.000 0.974 274 Y CA -0.840 57.278 58.100 0.030 0.000 1.232 274 Y CB 0.586 39.060 38.460 0.022 0.000 1.108 274 Y HN 0.487 nan 8.280 nan 0.000 0.509 275 E N 2.010 122.284 120.200 0.124 0.000 2.415 275 E HA 0.306 4.648 4.350 -0.014 0.000 0.260 275 E C 1.196 177.859 176.600 0.104 0.000 1.016 275 E CA 1.313 57.773 56.400 0.100 0.000 0.924 275 E CB 0.091 29.830 29.700 0.064 0.000 0.961 275 E HN 0.845 nan 8.360 nan 0.000 0.459 276 G N 2.796 111.665 108.800 0.115 0.000 2.253 276 G HA2 -0.306 3.645 3.960 -0.014 0.000 0.251 276 G HA3 -0.306 3.645 3.960 -0.014 0.000 0.251 276 G C 0.477 175.456 174.900 0.131 0.000 0.998 276 G CA 0.120 45.290 45.100 0.116 0.000 0.621 276 G HN 0.948 nan 8.290 nan 0.000 0.524 277 A N 0.048 122.945 122.820 0.127 0.000 2.407 277 A HA 0.660 4.971 4.320 -0.014 0.000 0.248 277 A C 0.632 178.388 177.584 0.287 0.000 1.082 277 A CA 0.093 52.188 52.037 0.096 0.000 0.785 277 A CB 0.357 19.409 19.000 0.086 0.000 1.020 277 A HN 0.487 nan 8.150 nan 0.000 0.489 278 Y N -0.440 119.873 120.300 0.022 0.000 2.707 278 Y HA 0.193 4.735 4.550 -0.013 0.000 0.409 278 Y C 1.933 177.881 175.900 0.080 0.000 1.343 278 Y CA 0.032 58.157 58.100 0.042 0.000 1.663 278 Y CB -0.816 37.653 38.460 0.015 0.000 1.678 278 Y HN 0.936 nan 8.280 nan 0.000 0.687 279 H N -0.262 118.909 119.070 0.168 0.000 2.268 279 H HA 0.046 4.594 4.556 -0.014 0.000 0.304 279 H C 0.192 175.597 175.328 0.129 0.000 1.064 279 H CA 1.540 57.661 56.048 0.122 0.000 1.316 279 H CB -0.454 29.357 29.762 0.081 0.000 1.386 279 H HN 0.090 nan 8.280 nan 0.000 0.496 280 V N 3.478 123.355 119.914 -0.061 0.000 2.242 280 V HA 0.009 4.120 4.120 -0.014 0.000 0.242 280 V C 1.457 177.307 176.094 -0.406 0.000 1.240 280 V CA 0.174 62.247 62.300 -0.378 0.000 1.211 280 V CB -0.660 30.921 31.823 -0.404 0.000 1.338 280 V HN 0.397 nan 8.190 nan 0.000 0.499 281 L N 2.659 123.713 121.223 -0.282 0.000 2.191 281 L HA -0.129 4.202 4.340 -0.014 0.000 0.212 281 L C 2.433 179.179 176.870 -0.207 0.000 1.103 281 L CA 1.260 55.969 54.840 -0.217 0.000 0.769 281 L CB -0.547 41.419 42.059 -0.154 0.000 0.908 281 L HN 0.839 nan 8.230 nan 0.000 0.438 282 H N -1.438 117.506 119.070 -0.209 0.000 2.539 282 H HA 0.128 4.676 4.556 -0.015 0.000 0.269 282 H C 0.831 176.104 175.328 -0.091 0.000 0.980 282 H CA 0.183 56.175 56.048 -0.093 0.000 1.152 282 H CB 0.158 29.839 29.762 -0.134 0.000 1.407 282 H HN 0.200 nan 8.280 nan 0.000 0.564 283 K N 0.489 120.625 120.400 -0.440 0.000 2.706 283 K HA 0.132 4.444 4.320 -0.014 0.000 0.203 283 K C 0.312 176.768 176.600 -0.239 0.000 1.102 283 K CA -0.189 55.904 56.287 -0.323 0.000 1.058 283 K CB 1.336 33.594 32.500 -0.403 0.000 0.779 283 K HN 0.072 nan 8.250 nan 0.000 0.483 284 E N 0.302 120.368 120.200 -0.223 0.000 3.466 284 E HA 0.291 4.633 4.350 -0.014 0.000 0.265 284 E C -0.070 176.426 176.600 -0.174 0.000 1.291 284 E CA -0.577 55.705 56.400 -0.197 0.000 1.226 284 E CB 0.548 30.125 29.700 -0.206 0.000 1.404 284 E HN 0.091 nan 8.360 nan 0.000 0.697 285 L N 2.078 123.200 121.223 -0.168 0.000 2.485 285 L HA 0.004 4.335 4.340 -0.014 0.000 0.275 285 L C -1.457 175.333 176.870 -0.133 0.000 1.207 285 L CA -1.094 53.662 54.840 -0.140 0.000 0.855 285 L CB -0.054 41.929 42.059 -0.127 0.000 1.114 285 L HN 0.315 nan 8.230 nan 0.000 0.485 286 P HA -0.221 nan 4.420 nan 0.000 0.218 286 P C 0.963 178.196 177.300 -0.111 0.000 1.152 286 P CA 1.193 64.216 63.100 -0.128 0.000 0.857 286 P CB 0.268 31.903 31.700 -0.109 0.000 0.787 287 E N -0.829 119.322 120.200 -0.081 0.000 2.038 287 E HA -0.131 4.210 4.350 -0.014 0.000 0.195 287 E C 2.064 178.642 176.600 -0.037 0.000 1.000 287 E CA 1.043 57.416 56.400 -0.045 0.000 0.803 287 E CB -1.416 28.269 29.700 -0.024 0.000 0.750 287 E HN 0.053 nan 8.360 nan 0.000 0.448 288 V N 0.633 120.496 119.914 -0.086 0.000 2.270 288 V HA -0.254 3.857 4.120 -0.014 0.000 0.245 288 V C 2.185 178.131 176.094 -0.247 0.000 1.043 288 V CA 2.207 64.387 62.300 -0.200 0.000 1.014 288 V CB -0.945 30.719 31.823 -0.264 0.000 0.645 288 V HN 0.318 nan 8.190 nan 0.000 0.447 289 T N 0.620 115.065 114.554 -0.182 0.000 2.684 289 T HA -0.184 4.157 4.350 -0.014 0.000 0.267 289 T C 1.825 176.468 174.700 -0.096 0.000 1.036 289 T CA 1.751 63.772 62.100 -0.132 0.000 1.148 289 T CB -0.415 68.343 68.868 -0.184 0.000 0.863 289 T HN 0.437 nan 8.240 nan 0.000 0.436 290 N N 0.924 119.541 118.700 -0.138 0.000 2.166 290 N HA -0.060 4.672 4.740 -0.014 0.000 0.186 290 N C 2.157 177.711 175.510 0.073 0.000 1.019 290 N CA 1.122 54.116 53.050 -0.094 0.000 0.856 290 N CB -0.603 37.823 38.487 -0.101 0.000 0.993 290 N HN 0.336 nan 8.380 nan 0.000 0.426 291 S N 0.547 116.301 115.700 0.090 0.000 2.355 291 S HA -0.055 4.406 4.470 -0.014 0.000 0.222 291 S C 2.128 176.880 174.600 0.253 0.000 1.031 291 S CA 0.890 59.212 58.200 0.204 0.000 0.993 291 S CB -0.385 62.983 63.200 0.281 0.000 0.859 291 S HN 0.045 nan 8.310 nan 0.000 0.453 292 V N 1.275 121.281 119.914 0.153 0.000 2.282 292 V HA -0.168 3.944 4.120 -0.014 0.000 0.249 292 V C 2.228 178.438 176.094 0.194 0.000 1.057 292 V CA 2.253 64.634 62.300 0.134 0.000 1.032 292 V CB -0.959 30.862 31.823 -0.003 0.000 0.645 292 V HN 0.500 nan 8.190 nan 0.000 0.447 293 F N -0.419 119.531 119.950 0.000 0.000 2.102 293 F HA -0.172 4.346 4.527 -0.015 0.000 0.298 293 F C 2.499 178.322 175.800 0.037 0.000 1.105 293 F CA 2.051 60.050 58.000 -0.001 0.000 1.239 293 F CB -0.893 38.104 39.000 -0.006 0.000 0.991 293 F HN 0.283 nan 8.300 nan 0.000 0.474 294 H N 0.153 119.337 119.070 0.191 0.000 2.357 294 H HA -0.109 4.438 4.556 -0.014 0.000 0.301 294 H C 1.928 177.313 175.328 0.095 0.000 1.082 294 H CA 1.558 57.676 56.048 0.116 0.000 1.342 294 H CB 0.238 30.057 29.762 0.095 0.000 1.389 294 H HN 0.141 nan 8.280 nan 0.000 0.511 295 E N 0.888 121.114 120.200 0.043 0.000 2.051 295 E HA -0.124 4.217 4.350 -0.014 0.000 0.192 295 E C 2.589 179.179 176.600 -0.017 0.000 0.991 295 E CA 0.794 57.198 56.400 0.007 0.000 0.799 295 E CB -0.281 29.490 29.700 0.118 0.000 0.748 295 E HN 0.593 nan 8.360 nan 0.000 0.449 296 I N 1.729 122.278 120.570 -0.035 0.000 2.315 296 I HA -0.244 3.918 4.170 -0.014 0.000 0.248 296 I C 2.413 178.491 176.117 -0.065 0.000 1.117 296 I CA 0.797 62.052 61.300 -0.074 0.000 1.404 296 I CB -0.364 37.532 38.000 -0.173 0.000 1.071 296 I HN 0.076 nan 8.210 nan 0.000 0.419 297 N N 1.310 119.955 118.700 -0.091 0.000 2.043 297 N HA -0.206 4.525 4.740 -0.014 0.000 0.193 297 N C 1.898 177.344 175.510 -0.108 0.000 1.037 297 N CA 1.841 54.834 53.050 -0.096 0.000 0.851 297 N CB -0.069 38.383 38.487 -0.059 0.000 1.027 297 N HN 0.117 nan 8.380 nan 0.000 0.422 298 M N -0.994 118.500 119.600 -0.177 0.000 2.086 298 M HA -0.160 4.311 4.480 -0.014 0.000 0.261 298 M C 2.143 178.427 176.300 -0.027 0.000 1.067 298 M CA 0.982 56.199 55.300 -0.137 0.000 1.116 298 M CB -1.613 30.857 32.600 -0.216 0.000 1.348 298 M HN 0.325 nan 8.290 nan 0.000 0.407 299 W N 0.680 121.891 121.300 -0.147 0.000 2.355 299 W HA -0.163 4.489 4.660 -0.014 0.000 0.309 299 W C 2.213 178.646 176.519 -0.143 0.000 1.206 299 W CA 1.490 58.768 57.345 -0.110 0.000 1.284 299 W CB -0.180 29.227 29.460 -0.088 0.000 1.145 299 W HN -0.079 nan 8.180 nan 0.000 0.502 300 V N -0.199 119.755 119.914 0.066 0.000 2.358 300 V HA -0.292 3.819 4.120 -0.014 0.000 0.246 300 V C 2.278 178.220 176.094 -0.253 0.000 1.047 300 V CA 2.167 64.314 62.300 -0.255 0.000 1.035 300 V CB -1.215 30.400 31.823 -0.347 0.000 0.658 300 V HN 0.108 nan 8.190 nan 0.000 0.452 301 S N -0.581 115.030 115.700 -0.149 0.000 2.370 301 S HA -0.293 4.169 4.470 -0.014 0.000 0.226 301 S C 1.998 176.537 174.600 -0.101 0.000 1.033 301 S CA 1.630 59.768 58.200 -0.103 0.000 1.011 301 S CB -0.326 62.831 63.200 -0.073 0.000 0.852 301 S HN 0.641 nan 8.310 nan 0.000 0.457 302 Q N 0.222 119.938 119.800 -0.140 0.000 2.167 302 Q HA 0.041 4.372 4.340 -0.014 0.000 0.202 302 Q C 1.778 177.682 176.000 -0.159 0.000 0.970 302 Q CA 0.906 56.620 55.803 -0.149 0.000 0.855 302 Q CB -0.027 28.595 28.738 -0.193 0.000 0.911 302 Q HN 0.372 nan 8.270 nan 0.000 0.438 303 R N 0.363 120.742 120.500 -0.201 0.000 2.334 303 R HA 0.040 4.371 4.340 -0.014 0.000 0.220 303 R C 0.388 176.748 176.300 0.100 0.000 0.917 303 R CA 0.406 56.451 56.100 -0.092 0.000 1.073 303 R CB 0.417 30.617 30.300 -0.168 0.000 1.056 303 R HN 0.199 nan 8.270 nan 0.000 0.506 304 T N -3.439 111.141 114.554 0.044 0.000 2.927 304 T HA 0.868 5.209 4.350 -0.014 0.000 0.286 304 T C -0.200 174.517 174.700 0.029 0.000 1.040 304 T CA -0.822 61.326 62.100 0.081 0.000 1.010 304 T CB 2.252 71.168 68.868 0.081 0.000 1.177 304 T HN 0.025 nan 8.240 nan 0.000 0.546 305 A N 0.000 122.841 122.820 0.035 0.000 2.254 305 A HA 0.000 4.311 4.320 -0.014 0.000 0.244 305 A CA 0.000 52.048 52.037 0.019 0.000 0.836 305 A CB 0.000 19.009 19.000 0.015 0.000 0.831 305 A HN 0.000 nan 8.150 nan 0.000 0.486