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 1lvb_1_B DATA FIRST_RESID 8 DATA SEQUENCE PRDYNPISST ICHLTNESDG HTTSLYGIGF GPFIITNKHL FRRNNGTLLV DATA SEQUENCE QSLHGVFKVK NTTTLQQHLI DGRDXIIIRX PKDFPPFPQK LKFREPQREE DATA SEQUENCE RICLVTTNFQ TKSXSSXVSD TSCTFPSSDG IFWKHWIQTK DGQAGSPLVS DATA SEQUENCE TRDGFIVGIH SASNFTNTNN YFTSVPKNFX ELLTNQEAQQ WVSGWRLNAD DATA SEQUENCE SVLWGGHKVF XSKP 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 8 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.292 177.300 -0.013 0.000 1.155 8 P CA 0.000 63.110 63.100 0.017 0.000 0.800 8 P CB 0.000 31.721 31.700 0.035 0.000 0.726 9 R N 1.528 122.008 120.500 -0.033 0.000 2.537 9 R HA 0.409 4.749 4.340 -0.000 0.000 0.280 9 R C -0.252 175.899 176.300 -0.249 0.000 1.058 9 R CA 0.052 56.028 56.100 -0.207 0.000 1.057 9 R CB 0.283 30.345 30.300 -0.398 0.000 0.973 9 R HN 0.447 nan 8.270 nan 0.000 0.438 10 D N 3.445 123.685 120.400 -0.267 0.000 2.313 10 D HA 0.071 4.711 4.640 -0.000 0.000 0.239 10 D C -0.629 175.512 176.300 -0.266 0.000 1.142 10 D CA -0.165 53.742 54.000 -0.156 0.000 0.847 10 D CB 0.435 41.183 40.800 -0.085 0.000 1.082 10 D HN 0.612 nan 8.370 nan 0.000 0.480 11 Y N 2.380 122.664 120.300 -0.026 0.000 2.468 11 Y HA 0.168 4.718 4.550 -0.000 0.000 0.268 11 Y C 1.692 177.573 175.900 -0.032 0.000 1.177 11 Y CA -0.422 57.657 58.100 -0.036 0.000 1.265 11 Y CB 0.062 38.494 38.460 -0.048 0.000 1.103 11 Y HN 0.387 nan 8.280 nan 0.000 0.522 12 N N 0.893 119.643 118.700 0.082 0.000 2.223 12 N HA -0.107 4.633 4.740 -0.000 0.000 0.185 12 N C -1.015 174.522 175.510 0.046 0.000 1.016 12 N CA 1.097 54.181 53.050 0.057 0.000 0.863 12 N CB -1.337 37.173 38.487 0.039 0.000 0.983 12 N HN 0.281 nan 8.380 nan 0.000 0.429 13 P HA -0.013 nan 4.420 nan 0.000 0.225 13 P C 1.235 178.550 177.300 0.025 0.000 1.148 13 P CA 0.816 63.926 63.100 0.017 0.000 0.779 13 P CB 0.164 31.852 31.700 -0.019 0.000 0.780 14 I N -1.358 119.231 120.570 0.033 0.000 2.685 14 I HA -0.104 4.065 4.170 -0.000 0.000 0.251 14 I C 2.271 178.410 176.117 0.037 0.000 1.102 14 I CA 1.005 62.321 61.300 0.027 0.000 1.442 14 I CB -0.585 37.437 38.000 0.037 0.000 1.194 14 I HN -0.044 nan 8.210 nan 0.000 0.448 15 S N 0.844 116.570 115.700 0.043 0.000 2.400 15 S HA -0.188 4.281 4.470 -0.000 0.000 0.232 15 S C 2.048 176.679 174.600 0.051 0.000 1.025 15 S CA 1.466 59.678 58.200 0.020 0.000 0.993 15 S CB -0.854 62.344 63.200 -0.003 0.000 0.808 15 S HN 0.526 nan 8.310 nan 0.000 0.478 16 S N 1.655 117.402 115.700 0.077 0.000 2.507 16 S HA -0.065 4.404 4.470 -0.000 0.000 0.235 16 S C 1.771 176.476 174.600 0.174 0.000 0.988 16 S CA 1.046 59.322 58.200 0.127 0.000 0.944 16 S CB -1.146 62.131 63.200 0.128 0.000 0.762 16 S HN 0.837 nan 8.310 nan 0.000 0.526 17 T N -0.742 113.880 114.554 0.113 0.000 3.086 17 T HA 0.402 4.752 4.350 -0.000 0.000 0.250 17 T C 0.485 175.135 174.700 -0.084 0.000 1.074 17 T CA -0.492 61.620 62.100 0.021 0.000 0.988 17 T CB -0.636 68.221 68.868 -0.019 0.000 0.988 17 T HN 0.387 nan 8.240 nan 0.000 0.530 18 I N 2.034 122.648 120.570 0.074 0.000 2.529 18 I HA 0.259 4.429 4.170 -0.000 0.000 0.284 18 I C 0.085 176.384 176.117 0.304 0.000 1.082 18 I CA -0.786 60.602 61.300 0.147 0.000 1.406 18 I CB 0.503 38.590 38.000 0.146 0.000 1.405 18 I HN 0.284 nan 8.210 nan 0.000 0.548 19 C N 5.137 124.615 119.300 0.297 0.000 2.614 19 C HA 0.398 4.858 4.460 -0.000 0.000 0.320 19 C C -0.007 175.211 174.990 0.379 0.000 1.200 19 C CA -0.649 58.567 59.018 0.331 0.000 1.700 19 C CB 1.319 29.173 27.740 0.190 0.000 2.275 19 C HN 0.671 nan 8.230 nan 0.000 0.492 20 H N 2.092 121.262 119.070 0.166 0.000 2.476 20 H HA 0.629 5.185 4.556 -0.000 0.000 0.328 20 H C -1.489 173.765 175.328 -0.124 0.000 1.073 20 H CA -0.260 55.717 56.048 -0.118 0.000 1.229 20 H CB 0.803 30.522 29.762 -0.072 0.000 1.432 20 H HN 0.600 nan 8.280 nan 0.000 0.477 21 L N 4.387 125.201 121.223 -0.681 0.000 2.329 21 L HA 0.356 4.696 4.340 -0.000 0.000 0.279 21 L C -0.179 176.403 176.870 -0.479 0.000 1.014 21 L CA -0.720 53.870 54.840 -0.417 0.000 0.814 21 L CB 2.116 44.010 42.059 -0.276 0.000 1.257 21 L HN 0.591 nan 8.230 nan 0.000 0.424 22 T N 1.205 115.616 114.554 -0.238 0.000 2.864 22 T HA 0.233 4.583 4.350 -0.000 0.000 0.299 22 T C -0.496 174.150 174.700 -0.090 0.000 1.011 22 T CA -0.564 61.449 62.100 -0.145 0.000 0.975 22 T CB 0.961 69.808 68.868 -0.034 0.000 0.962 22 T HN 0.377 nan 8.240 nan 0.000 0.448 23 N N 3.264 121.903 118.700 -0.101 0.000 2.439 23 N HA 0.102 4.842 4.740 -0.000 0.000 0.249 23 N C -0.634 174.872 175.510 -0.006 0.000 1.003 23 N CA -0.254 52.755 53.050 -0.068 0.000 0.942 23 N CB 0.767 39.173 38.487 -0.133 0.000 1.115 23 N HN 0.453 nan 8.380 nan 0.000 0.505 24 E N 1.904 122.116 120.200 0.019 0.000 2.055 24 E HA 0.323 4.672 4.350 -0.000 0.000 0.274 24 E C -1.045 175.589 176.600 0.057 0.000 0.949 24 E CA -0.225 56.199 56.400 0.039 0.000 0.775 24 E CB 0.717 30.435 29.700 0.031 0.000 1.097 24 E HN 0.435 nan 8.360 nan 0.000 0.404 25 S N 2.551 118.297 115.700 0.077 0.000 2.548 25 S HA 0.175 4.645 4.470 -0.000 0.000 0.276 25 S C -0.880 173.781 174.600 0.103 0.000 1.129 25 S CA -0.870 57.377 58.200 0.078 0.000 0.931 25 S CB 1.295 64.538 63.200 0.072 0.000 1.068 25 S HN 0.511 nan 8.310 nan 0.000 0.480 26 D N 1.708 122.159 120.400 0.085 0.000 2.692 26 D HA -0.189 4.451 4.640 -0.000 0.000 0.233 26 D C 1.050 177.488 176.300 0.230 0.000 1.172 26 D CA 1.608 55.671 54.000 0.105 0.000 0.636 26 D CB -1.371 39.456 40.800 0.045 0.000 1.028 26 D HN 1.310 nan 8.370 nan 0.000 0.419 27 G N -0.424 108.473 108.800 0.161 0.000 2.166 27 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.260 27 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.260 27 G C 0.084 175.006 174.900 0.035 0.000 0.986 27 G CA 0.982 46.146 45.100 0.107 0.000 0.683 27 G HN 0.711 nan 8.290 nan 0.000 0.527 28 H N -0.676 118.402 119.070 0.013 0.000 2.834 28 H HA 0.800 5.356 4.556 -0.000 0.000 0.369 28 H C 0.321 175.656 175.328 0.013 0.000 1.174 28 H CA 0.112 56.168 56.048 0.013 0.000 1.165 28 H CB 2.072 31.842 29.762 0.014 0.000 1.820 28 H HN 0.493 nan 8.280 nan 0.000 0.558 29 T N -1.202 113.424 114.554 0.119 0.000 2.933 29 T HA 0.595 4.945 4.350 -0.000 0.000 0.305 29 T C -0.823 173.911 174.700 0.056 0.000 1.092 29 T CA -0.902 61.237 62.100 0.065 0.000 1.008 29 T CB 1.483 70.371 68.868 0.034 0.000 1.102 29 T HN 0.470 nan 8.240 nan 0.000 0.469 30 T N 2.668 117.234 114.554 0.021 0.000 2.812 30 T HA 0.715 5.065 4.350 -0.000 0.000 0.282 30 T C -0.334 174.334 174.700 -0.053 0.000 0.990 30 T CA -0.774 61.332 62.100 0.010 0.000 0.960 30 T CB 1.275 70.146 68.868 0.005 0.000 0.948 30 T HN 1.003 nan 8.240 nan 0.000 0.438 31 S N 3.529 119.206 115.700 -0.038 0.000 2.500 31 S HA 0.919 5.389 4.470 -0.000 0.000 0.301 31 S C -0.804 173.705 174.600 -0.151 0.000 1.092 31 S CA -0.833 57.281 58.200 -0.143 0.000 1.030 31 S CB 1.042 64.231 63.200 -0.020 0.000 1.031 31 S HN 0.646 nan 8.310 nan 0.000 0.483 32 L N -1.054 119.946 121.223 -0.373 0.000 3.064 32 L HA 0.721 5.061 4.340 -0.000 0.000 0.282 32 L C -1.704 174.894 176.870 -0.453 0.000 1.045 32 L CA -1.320 53.381 54.840 -0.232 0.000 0.986 32 L CB -0.212 41.817 42.059 -0.049 0.000 1.571 32 L HN 0.659 nan 8.230 nan 0.000 0.377 33 Y N -0.813 119.506 120.300 0.031 0.000 2.534 33 Y HA 0.898 5.448 4.550 -0.000 0.000 0.329 33 Y C 0.771 176.694 175.900 0.038 0.000 1.154 33 Y CA 0.137 58.279 58.100 0.069 0.000 1.192 33 Y CB 2.228 40.778 38.460 0.149 0.000 1.275 33 Y HN 0.908 nan 8.280 nan 0.000 0.491 34 G N 0.340 109.270 108.800 0.217 0.000 2.695 34 G HA2 0.676 4.636 3.960 -0.000 0.000 0.290 34 G HA3 0.676 4.636 3.960 -0.000 0.000 0.290 34 G C -1.974 172.995 174.900 0.115 0.000 1.410 34 G CA -0.874 44.303 45.100 0.128 0.000 0.844 34 G HN 0.496 nan 8.290 nan 0.000 0.478 35 I N 1.259 121.883 120.570 0.090 0.000 2.382 35 I HA 0.416 4.585 4.170 -0.000 0.000 0.286 35 I C 0.883 176.987 176.117 -0.021 0.000 1.002 35 I CA -0.725 60.613 61.300 0.063 0.000 1.135 35 I CB 1.844 39.967 38.000 0.205 0.000 1.288 35 I HN 0.563 nan 8.210 nan 0.000 0.448 36 G N 5.296 113.851 108.800 -0.409 0.000 2.432 36 G HA2 0.434 4.394 3.960 -0.000 0.000 0.257 36 G HA3 0.434 4.394 3.960 -0.000 0.000 0.257 36 G C -1.216 173.631 174.900 -0.088 0.000 1.238 36 G CA 0.047 44.695 45.100 -0.753 0.000 0.838 36 G HN 0.485 nan 8.290 nan 0.000 0.547 37 F N 2.140 122.149 119.950 0.097 0.000 2.991 37 F HA 0.485 5.012 4.527 0.000 0.000 0.355 37 F C 0.711 176.653 175.800 0.236 0.000 1.262 37 F CA 0.497 58.637 58.000 0.232 0.000 1.127 37 F CB 0.775 39.941 39.000 0.276 0.000 1.447 37 F HN 1.260 nan 8.300 nan 0.000 0.584 38 G N 6.655 115.410 108.800 -0.075 0.000 2.622 38 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.307 38 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.307 38 G C -1.994 172.892 174.900 -0.024 0.000 1.226 38 G CA 0.116 45.143 45.100 -0.122 0.000 0.997 38 G HN 0.547 nan 8.290 nan 0.000 0.551 39 P HA 0.285 nan 4.420 nan 0.000 0.257 39 P C 0.022 177.226 177.300 -0.160 0.000 1.281 39 P CA 0.340 63.291 63.100 -0.248 0.000 0.826 39 P CB -0.153 31.272 31.700 -0.457 0.000 1.237 40 F N 0.027 120.139 119.950 0.269 0.000 2.557 40 F HA 0.564 5.091 4.527 0.000 0.000 0.336 40 F C 0.834 176.766 175.800 0.220 0.000 1.058 40 F CA -1.488 56.643 58.000 0.218 0.000 0.988 40 F CB 1.568 40.703 39.000 0.225 0.000 1.275 40 F HN -0.400 nan 8.300 nan 0.000 0.488 41 I N 2.394 123.182 120.570 0.363 0.000 2.512 41 I HA 0.329 4.499 4.170 -0.000 0.000 0.287 41 I C -1.048 175.176 176.117 0.180 0.000 1.069 41 I CA -0.437 60.983 61.300 0.200 0.000 1.056 41 I CB 2.036 40.098 38.000 0.104 0.000 1.229 41 I HN 0.386 nan 8.210 nan 0.000 0.429 42 I N 5.534 126.197 120.570 0.155 0.000 2.331 42 I HA 0.458 4.627 4.170 -0.000 0.000 0.292 42 I C 0.327 176.508 176.117 0.106 0.000 0.998 42 I CA 0.165 61.541 61.300 0.127 0.000 1.267 42 I CB 1.678 39.755 38.000 0.128 0.000 1.386 42 I HN 0.566 nan 8.210 nan 0.000 0.476 43 T N 3.828 118.433 114.554 0.084 0.000 2.648 43 T HA 0.331 4.681 4.350 -0.000 0.000 0.304 43 T C -1.105 173.619 174.700 0.039 0.000 1.312 43 T CA -0.839 61.296 62.100 0.059 0.000 1.023 43 T CB 1.018 69.900 68.868 0.023 0.000 1.612 43 T HN 0.560 nan 8.240 nan 0.000 0.487 44 N N 1.640 120.335 118.700 -0.008 0.000 2.530 44 N HA 0.316 5.056 4.740 -0.000 0.000 0.273 44 N C 0.892 176.411 175.510 0.015 0.000 1.173 44 N CA -0.418 52.624 53.050 -0.013 0.000 0.967 44 N CB 0.905 39.276 38.487 -0.194 0.000 1.109 44 N HN 0.570 nan 8.380 nan 0.000 0.453 45 K N 1.133 121.630 120.400 0.161 0.000 2.097 45 K HA -0.189 4.131 4.320 -0.000 0.000 0.206 45 K C 1.339 178.230 176.600 0.485 0.000 1.049 45 K CA 1.003 57.463 56.287 0.288 0.000 0.933 45 K CB -0.073 32.530 32.500 0.171 0.000 0.717 45 K HN 0.770 nan 8.250 nan 0.000 0.442 46 H N 0.564 119.903 119.070 0.447 0.000 2.567 46 H HA -0.076 4.480 4.556 -0.000 0.000 0.276 46 H C 1.751 177.184 175.328 0.176 0.000 1.016 46 H CA 0.351 56.604 56.048 0.342 0.000 1.186 46 H CB -0.233 29.672 29.762 0.239 0.000 1.351 46 H HN 0.264 nan 8.280 nan 0.000 0.605 47 L N 0.133 121.254 121.223 -0.169 0.000 2.201 47 L HA -0.073 4.266 4.340 -0.000 0.000 0.212 47 L C 0.381 177.039 176.870 -0.355 0.000 1.105 47 L CA 0.867 55.494 54.840 -0.354 0.000 0.775 47 L CB -0.248 41.488 42.059 -0.539 0.000 0.913 47 L HN 0.107 nan 8.230 nan 0.000 0.440 48 F N -0.272 119.796 119.950 0.197 0.000 2.986 48 F HA 0.236 4.762 4.527 -0.000 0.000 0.297 48 F C 1.782 177.639 175.800 0.095 0.000 1.210 48 F CA -0.273 57.844 58.000 0.194 0.000 1.346 48 F CB -0.363 38.857 39.000 0.366 0.000 1.007 48 F HN -0.075 nan 8.300 nan 0.000 0.512 49 R N 0.928 121.534 120.500 0.177 0.000 2.127 49 R HA -0.025 4.315 4.340 -0.000 0.000 0.238 49 R C 0.348 176.665 176.300 0.028 0.000 1.134 49 R CA 1.216 57.371 56.100 0.093 0.000 0.975 49 R CB 0.177 30.529 30.300 0.086 0.000 0.865 49 R HN 0.301 nan 8.270 nan 0.000 0.447 50 R N -0.951 119.592 120.500 0.072 0.000 2.867 50 R HA 0.287 4.627 4.340 -0.000 0.000 0.268 50 R C -0.849 175.551 176.300 0.166 0.000 1.014 50 R CA -0.783 55.349 56.100 0.054 0.000 0.946 50 R CB 1.206 31.520 30.300 0.024 0.000 1.208 50 R HN -0.106 nan 8.270 nan 0.000 0.477 51 N N 1.254 120.032 118.700 0.131 0.000 2.824 51 N HA 0.087 4.827 4.740 -0.000 0.000 0.224 51 N C -1.702 173.871 175.510 0.104 0.000 1.418 51 N CA -0.282 52.888 53.050 0.200 0.000 0.743 51 N CB 0.367 38.964 38.487 0.183 0.000 1.395 51 N HN 0.699 nan 8.380 nan 0.000 0.548 52 N N 1.028 119.785 118.700 0.095 0.000 2.609 52 N HA 0.361 5.101 4.740 -0.000 0.000 0.251 52 N C -0.509 175.039 175.510 0.063 0.000 1.526 52 N CA 0.219 53.306 53.050 0.062 0.000 0.931 52 N CB 0.123 38.632 38.487 0.036 0.000 1.460 52 N HN 0.487 nan 8.380 nan 0.000 0.526 53 G N -0.923 107.924 108.800 0.079 0.000 2.899 53 G HA2 0.459 4.419 3.960 -0.000 0.000 0.137 53 G HA3 0.459 4.419 3.960 -0.000 0.000 0.137 53 G C -1.136 173.805 174.900 0.069 0.000 1.198 53 G CA 0.169 45.309 45.100 0.066 0.000 1.126 53 G HN 0.402 nan 8.290 nan 0.000 0.589 54 T N -1.782 112.808 114.554 0.060 0.000 2.916 54 T HA 0.692 5.042 4.350 -0.000 0.000 0.292 54 T C -1.443 173.289 174.700 0.053 0.000 1.055 54 T CA -0.593 61.540 62.100 0.055 0.000 1.009 54 T CB 2.152 71.039 68.868 0.032 0.000 1.118 54 T HN 0.950 nan 8.240 nan 0.000 0.497 55 L N 2.259 123.519 121.223 0.060 0.000 2.342 55 L HA 0.562 4.902 4.340 -0.000 0.000 0.276 55 L C -0.974 175.927 176.870 0.050 0.000 0.997 55 L CA -0.989 53.877 54.840 0.043 0.000 0.838 55 L CB 1.208 43.307 42.059 0.067 0.000 1.224 55 L HN 0.790 nan 8.230 nan 0.000 0.416 56 L N 6.206 127.443 121.223 0.024 0.000 2.265 56 L HA 0.510 4.850 4.340 -0.000 0.000 0.288 56 L C -1.017 175.881 176.870 0.047 0.000 1.058 56 L CA -0.491 54.375 54.840 0.044 0.000 0.809 56 L CB 1.428 43.506 42.059 0.031 0.000 1.179 56 L HN 0.413 nan 8.230 nan 0.000 0.429 57 V N 5.436 125.421 119.914 0.119 0.000 2.378 57 V HA 0.321 4.441 4.120 -0.000 0.000 0.288 57 V C -0.151 176.025 176.094 0.137 0.000 1.016 57 V CA -0.547 61.828 62.300 0.126 0.000 0.840 57 V CB 1.602 33.523 31.823 0.164 0.000 0.994 57 V HN 0.766 nan 8.190 nan 0.000 0.431 58 Q N 4.014 123.831 119.800 0.029 0.000 2.333 58 Q HA 0.753 5.093 4.340 -0.000 0.000 0.267 58 Q C -0.417 175.413 176.000 -0.284 0.000 1.012 58 Q CA -0.278 55.427 55.803 -0.163 0.000 0.824 58 Q CB 1.988 30.520 28.738 -0.343 0.000 1.290 58 Q HN 0.932 nan 8.270 nan 0.000 0.449 59 S N 2.461 118.028 115.700 -0.222 0.000 0.000 59 S HA 0.379 4.849 4.470 -0.000 0.000 0.000 59 S C 0.447 175.096 174.600 0.082 0.000 0.000 59 S CA -0.864 57.346 58.200 0.016 0.000 0.000 59 S CB 0.309 63.659 63.200 0.250 0.000 0.000 59 S HN 0.718 nan 8.310 nan 0.000 0.000 60 L N 0.595 121.995 121.223 0.295 0.000 2.450 60 L HA -0.017 4.323 4.340 -0.000 0.000 0.224 60 L C 2.112 179.147 176.870 0.274 0.000 1.149 60 L CA 1.118 56.148 54.840 0.316 0.000 0.816 60 L CB -0.757 41.491 42.059 0.315 0.000 0.932 60 L HN 0.760 nan 8.230 nan 0.000 0.449 61 H N -0.868 118.227 119.070 0.042 0.000 2.512 61 H HA 0.182 4.738 4.556 -0.000 0.000 0.279 61 H C 1.219 176.527 175.328 -0.033 0.000 0.999 61 H CA 0.022 56.030 56.048 -0.067 0.000 1.283 61 H CB 0.431 30.045 29.762 -0.247 0.000 1.421 61 H HN 0.417 nan 8.280 nan 0.000 0.554 62 G N 0.075 108.948 108.800 0.122 0.000 2.325 62 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.285 62 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.285 62 G C -1.663 173.282 174.900 0.075 0.000 1.303 62 G CA -0.666 44.481 45.100 0.078 0.000 0.970 62 G HN 0.029 nan 8.290 nan 0.000 0.490 63 V N 0.837 120.799 119.914 0.081 0.000 2.347 63 V HA 0.646 4.766 4.120 -0.000 0.000 0.280 63 V C -0.518 175.690 176.094 0.189 0.000 1.021 63 V CA -0.332 62.027 62.300 0.099 0.000 0.847 63 V CB 1.053 32.898 31.823 0.036 0.000 0.990 63 V HN 0.795 nan 8.190 nan 0.000 0.444 64 F N 5.141 125.156 119.950 0.109 0.000 2.495 64 F HA 0.652 5.179 4.527 -0.000 0.000 0.327 64 F C -0.089 175.764 175.800 0.088 0.000 1.103 64 F CA -0.635 57.451 58.000 0.145 0.000 0.949 64 F CB 1.486 40.684 39.000 0.329 0.000 1.142 64 F HN 0.365 nan 8.300 nan 0.000 0.457 65 K N 5.648 125.864 120.400 -0.307 0.000 2.413 65 K HA 0.559 4.879 4.320 -0.000 0.000 0.257 65 K C -1.813 174.690 176.600 -0.163 0.000 0.946 65 K CA -0.722 55.489 56.287 -0.125 0.000 0.823 65 K CB 1.703 34.135 32.500 -0.115 0.000 1.109 65 K HN 0.536 nan 8.250 nan 0.000 0.427 66 V N 5.946 125.905 119.914 0.075 0.000 2.408 66 V HA 0.094 4.213 4.120 -0.000 0.000 0.267 66 V C 0.913 177.033 176.094 0.043 0.000 1.047 66 V CA -0.194 62.173 62.300 0.111 0.000 0.937 66 V CB 1.083 33.006 31.823 0.165 0.000 0.999 66 V HN 0.867 nan 8.190 nan 0.000 0.472 67 K N 2.786 123.195 120.400 0.015 0.000 2.103 67 K HA -0.024 4.296 4.320 -0.000 0.000 0.204 67 K C 0.860 177.480 176.600 0.034 0.000 1.052 67 K CA 0.873 57.166 56.287 0.010 0.000 0.945 67 K CB 0.091 32.586 32.500 -0.007 0.000 0.722 67 K HN 0.549 nan 8.250 nan 0.000 0.443 68 N N 0.309 119.039 118.700 0.050 0.000 2.573 68 N HA 0.027 4.767 4.740 -0.000 0.000 0.262 68 N C 0.227 175.785 175.510 0.080 0.000 1.029 68 N CA -0.076 53.009 53.050 0.057 0.000 0.882 68 N CB 1.458 39.971 38.487 0.043 0.000 1.204 68 N HN 0.064 nan 8.380 nan 0.000 0.519 69 T N -1.005 113.613 114.554 0.107 0.000 2.833 69 T HA -0.195 4.155 4.350 -0.000 0.000 0.269 69 T C 1.848 176.615 174.700 0.112 0.000 1.054 69 T CA 2.031 64.227 62.100 0.161 0.000 1.135 69 T CB -0.630 68.388 68.868 0.251 0.000 0.869 69 T HN 0.505 nan 8.240 nan 0.000 0.466 70 T N 1.056 115.657 114.554 0.079 0.000 2.897 70 T HA -0.144 4.206 4.350 -0.000 0.000 0.271 70 T C 1.895 176.612 174.700 0.029 0.000 1.084 70 T CA 1.737 63.863 62.100 0.043 0.000 1.123 70 T CB -1.260 67.631 68.868 0.037 0.000 0.865 70 T HN 0.679 nan 8.240 nan 0.000 0.496 71 T N -1.200 113.376 114.554 0.037 0.000 3.105 71 T HA 0.420 4.770 4.350 -0.000 0.000 0.253 71 T C 0.306 175.022 174.700 0.026 0.000 1.047 71 T CA -0.683 61.434 62.100 0.029 0.000 0.944 71 T CB -0.231 68.654 68.868 0.029 0.000 1.016 71 T HN 0.233 nan 8.240 nan 0.000 0.544 72 L N 3.054 124.297 121.223 0.033 0.000 2.418 72 L HA 0.281 4.620 4.340 -0.000 0.000 0.274 72 L C 0.238 177.116 176.870 0.014 0.000 1.135 72 L CA 0.047 54.908 54.840 0.036 0.000 0.870 72 L CB 0.411 42.525 42.059 0.092 0.000 1.154 72 L HN 0.286 nan 8.230 nan 0.000 0.462 73 Q N 5.200 125.004 119.800 0.007 0.000 2.313 73 Q HA 0.221 4.561 4.340 -0.000 0.000 0.266 73 Q C -0.689 175.434 176.000 0.204 0.000 0.989 73 Q CA 0.046 55.887 55.803 0.063 0.000 0.890 73 Q CB 0.775 29.454 28.738 -0.099 0.000 1.200 73 Q HN 0.619 nan 8.270 nan 0.000 0.396 74 Q N 1.313 121.287 119.800 0.291 0.000 2.397 74 Q HA 0.467 4.807 4.340 -0.000 0.000 0.275 74 Q C -1.392 174.708 176.000 0.166 0.000 1.090 74 Q CA -0.952 54.997 55.803 0.242 0.000 0.809 74 Q CB 1.928 30.621 28.738 -0.075 0.000 1.362 74 Q HN 0.655 nan 8.270 nan 0.000 0.431 75 H N 2.107 121.109 119.070 -0.112 0.000 2.762 75 H HA 0.444 4.999 4.556 -0.000 0.000 0.310 75 H C -1.329 173.771 175.328 -0.382 0.000 1.004 75 H CA -0.477 55.293 56.048 -0.463 0.000 1.267 75 H CB 0.683 29.906 29.762 -0.898 0.000 1.437 75 H HN 0.599 nan 8.280 nan 0.000 0.498 76 L N 5.662 126.436 121.223 -0.749 0.000 2.331 76 L HA 0.237 4.577 4.340 -0.000 0.000 0.278 76 L C -0.094 176.418 176.870 -0.595 0.000 1.106 76 L CA -0.662 53.782 54.840 -0.660 0.000 0.824 76 L CB 0.822 42.402 42.059 -0.798 0.000 1.142 76 L HN 0.591 nan 8.230 nan 0.000 0.443 77 I N 2.634 122.974 120.570 -0.383 0.000 2.312 77 I HA 0.106 4.276 4.170 -0.000 0.000 0.291 77 I C 0.128 176.041 176.117 -0.339 0.000 1.031 77 I CA -0.452 60.686 61.300 -0.270 0.000 1.293 77 I CB 0.744 38.642 38.000 -0.171 0.000 1.403 77 I HN 0.514 nan 8.210 nan 0.000 0.484 78 D N 5.332 125.557 120.400 -0.292 0.000 2.583 78 D HA 0.072 4.712 4.640 -0.000 0.000 0.232 78 D C 1.459 177.577 176.300 -0.302 0.000 1.128 78 D CA 1.226 55.058 54.000 -0.279 0.000 0.859 78 D CB 0.607 41.290 40.800 -0.195 0.000 1.169 78 D HN 0.904 nan 8.370 nan 0.000 0.481 79 G N 2.554 111.133 108.800 -0.369 0.000 2.200 79 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.268 79 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.268 79 G C 0.490 175.085 174.900 -0.508 0.000 0.986 79 G CA 0.710 45.568 45.100 -0.404 0.000 0.677 79 G HN 0.555 nan 8.290 nan 0.000 0.532 80 R N -0.401 119.765 120.500 -0.557 0.000 2.854 80 R HA 0.554 4.893 4.340 -0.000 0.000 0.271 80 R C -0.407 175.560 176.300 -0.555 0.000 0.996 80 R CA -0.733 55.071 56.100 -0.494 0.000 0.961 80 R CB 1.114 31.220 30.300 -0.323 0.000 1.182 80 R HN 0.203 nan 8.270 nan 0.000 0.479 84 I N 6.960 127.571 120.570 0.068 0.000 2.362 84 I HA 0.457 4.627 4.170 -0.000 0.000 0.289 84 I C -0.596 175.674 176.117 0.254 0.000 0.994 84 I CA -0.590 60.762 61.300 0.088 0.000 1.158 84 I CB 1.625 39.545 38.000 -0.133 0.000 1.315 84 I HN 0.287 nan 8.210 nan 0.000 0.451 85 I N 6.053 126.788 120.570 0.275 0.000 2.336 85 I HA 0.373 4.543 4.170 -0.000 0.000 0.292 85 I C 0.313 176.611 176.117 0.301 0.000 0.991 85 I CA -0.578 60.897 61.300 0.292 0.000 1.227 85 I CB 1.498 39.637 38.000 0.232 0.000 1.366 85 I HN 0.615 nan 8.210 nan 0.000 0.466 89 K N 0.568 120.991 120.400 0.039 0.000 2.218 89 K HA -0.138 4.182 4.320 -0.000 0.000 0.205 89 K C 0.742 177.371 176.600 0.049 0.000 1.046 89 K CA 1.674 57.973 56.287 0.020 0.000 0.933 89 K CB -0.126 32.377 32.500 0.007 0.000 0.728 89 K HN 0.611 nan 8.250 nan 0.000 0.454 90 D N 0.001 120.475 120.400 0.123 0.000 2.336 90 D HA -0.065 4.574 4.640 -0.000 0.000 0.228 90 D C -0.241 176.174 176.300 0.191 0.000 1.120 90 D CA -0.362 53.729 54.000 0.150 0.000 0.839 90 D CB -0.408 40.509 40.800 0.195 0.000 0.932 90 D HN -0.014 nan 8.370 nan 0.000 0.509 91 F N 2.374 122.230 119.950 -0.157 0.000 2.424 91 F HA 0.397 4.924 4.527 -0.000 0.000 0.356 91 F C -2.325 173.312 175.800 -0.272 0.000 1.110 91 F CA -2.846 54.865 58.000 -0.482 0.000 1.161 91 F CB 0.916 39.482 39.000 -0.724 0.000 1.115 91 F HN -0.290 nan 8.300 nan 0.000 0.507 92 P HA 0.133 nan 4.420 nan 0.000 0.262 92 P C -2.562 174.227 177.300 -0.851 0.000 1.199 92 P CA -0.602 62.103 63.100 -0.659 0.000 0.763 92 P CB 0.060 31.421 31.700 -0.565 0.000 0.790 93 P HA 0.114 nan 4.420 nan 0.000 0.269 93 P C -0.564 176.563 177.300 -0.289 0.000 1.215 93 P CA 0.183 63.111 63.100 -0.287 0.000 0.780 93 P CB 0.404 31.992 31.700 -0.187 0.000 0.898 94 F N 1.772 121.691 119.950 -0.053 0.000 2.411 94 F HA 0.443 4.970 4.527 0.000 0.000 0.324 94 F C -1.480 174.255 175.800 -0.108 0.000 1.086 94 F CA -1.782 56.224 58.000 0.010 0.000 1.028 94 F CB -0.098 38.926 39.000 0.040 0.000 1.284 94 F HN 0.250 nan 8.300 nan 0.000 0.501 95 P HA 0.154 nan 4.420 nan 0.000 0.288 95 P C -1.230 175.869 177.300 -0.335 0.000 1.291 95 P CA -0.144 62.908 63.100 -0.080 0.000 0.766 95 P CB 0.377 32.068 31.700 -0.016 0.000 1.242 96 Q N -1.048 118.508 119.800 -0.407 0.000 2.248 96 Q HA 0.164 4.503 4.340 -0.000 0.000 0.324 96 Q C 0.397 176.262 176.000 -0.226 0.000 0.867 96 Q CA -0.054 55.255 55.803 -0.823 0.000 1.101 96 Q CB 0.442 28.745 28.738 -0.725 0.000 1.328 96 Q HN 0.303 nan 8.270 nan 0.000 0.408 97 K N -0.302 120.048 120.400 -0.084 0.000 2.284 97 K HA 0.094 4.414 4.320 -0.000 0.000 0.198 97 K C 0.400 177.031 176.600 0.051 0.000 1.048 97 K CA -0.085 56.205 56.287 0.006 0.000 0.987 97 K CB 0.535 33.023 32.500 -0.021 0.000 0.800 97 K HN 0.044 nan 8.250 nan 0.000 0.486 98 L N 2.182 123.487 121.223 0.138 0.000 2.554 98 L HA -0.096 4.244 4.340 -0.000 0.000 0.293 98 L C 0.101 176.913 176.870 -0.097 0.000 1.252 98 L CA 1.126 55.977 54.840 0.019 0.000 0.862 98 L CB 0.073 42.221 42.059 0.148 0.000 1.113 98 L HN -0.031 nan 8.230 nan 0.000 0.510 99 K N 3.766 123.857 120.400 -0.515 0.000 2.345 99 K HA 0.533 4.853 4.320 -0.000 0.000 0.255 99 K C -1.068 175.089 176.600 -0.738 0.000 0.934 99 K CA -0.339 55.498 56.287 -0.750 0.000 0.801 99 K CB 1.573 33.034 32.500 -1.731 0.000 1.137 99 K HN 0.184 nan 8.250 nan 0.000 0.424 100 F N 1.737 121.582 119.950 -0.175 0.000 2.546 100 F HA 0.603 5.130 4.527 -0.000 0.000 0.320 100 F C 0.584 176.503 175.800 0.199 0.000 1.076 100 F CA -0.827 57.204 58.000 0.051 0.000 0.928 100 F CB 1.952 41.058 39.000 0.178 0.000 1.189 100 F HN 0.456 nan 8.300 nan 0.000 0.465 101 R N -0.111 120.605 120.500 0.360 0.000 2.712 101 R HA 0.448 4.788 4.340 -0.000 0.000 0.272 101 R C -1.770 174.583 176.300 0.087 0.000 1.032 101 R CA -1.129 55.121 56.100 0.250 0.000 0.874 101 R CB 1.314 31.782 30.300 0.280 0.000 1.256 101 R HN 0.595 nan 8.270 nan 0.000 0.468 102 E N 1.455 121.677 120.200 0.036 0.000 2.383 102 E HA 0.198 4.548 4.350 -0.000 0.000 0.264 102 E C -2.149 174.380 176.600 -0.118 0.000 1.050 102 E CA -1.693 54.682 56.400 -0.042 0.000 0.896 102 E CB 0.582 30.284 29.700 0.003 0.000 0.982 102 E HN 0.349 nan 8.360 nan 0.000 0.424 103 P HA 0.020 nan 4.420 nan 0.000 0.272 103 P C -1.030 176.107 177.300 -0.271 0.000 1.223 103 P CA 0.091 62.898 63.100 -0.488 0.000 0.784 103 P CB 0.569 31.513 31.700 -1.261 0.000 0.923 104 Q N 0.841 120.576 119.800 -0.109 0.000 2.377 104 Q HA 0.431 4.771 4.340 -0.000 0.000 0.271 104 Q C -0.223 175.943 176.000 0.278 0.000 1.077 104 Q CA -0.916 54.954 55.803 0.112 0.000 0.820 104 Q CB 2.061 30.824 28.738 0.042 0.000 1.347 104 Q HN 0.269 nan 8.270 nan 0.000 0.444 105 R N 1.189 121.906 120.500 0.361 0.000 2.698 105 R HA -0.058 4.282 4.340 -0.000 0.000 0.266 105 R C -0.251 176.153 176.300 0.173 0.000 1.026 105 R CA 0.624 56.912 56.100 0.313 0.000 1.102 105 R CB 0.169 30.593 30.300 0.206 0.000 0.978 105 R HN 0.761 nan 8.270 nan 0.000 0.436 106 E N -0.616 119.650 120.200 0.111 0.000 3.181 106 E HA -0.250 4.100 4.350 -0.000 0.000 0.293 106 E C -0.718 175.904 176.600 0.036 0.000 0.936 106 E CA 0.682 57.112 56.400 0.049 0.000 0.975 106 E CB -0.770 28.973 29.700 0.071 0.000 1.496 106 E HN 0.594 nan 8.360 nan 0.000 0.429 107 E N 1.267 121.501 120.200 0.057 0.000 2.354 107 E HA 0.235 4.585 4.350 -0.000 0.000 0.269 107 E C -0.114 176.494 176.600 0.013 0.000 1.036 107 E CA -0.363 56.054 56.400 0.028 0.000 0.876 107 E CB 0.783 30.491 29.700 0.013 0.000 1.009 107 E HN 0.170 nan 8.360 nan 0.000 0.416 108 R N 5.235 125.738 120.500 0.004 0.000 2.294 108 R HA 0.429 4.769 4.340 -0.000 0.000 0.319 108 R C -0.463 175.831 176.300 -0.010 0.000 0.984 108 R CA -0.496 55.610 56.100 0.010 0.000 0.861 108 R CB 0.366 30.675 30.300 0.016 0.000 1.104 108 R HN 0.670 nan 8.270 nan 0.000 0.451 109 I N 1.036 121.595 120.570 -0.019 0.000 3.108 109 I HA 0.718 4.888 4.170 -0.000 0.000 0.312 109 I C -0.804 175.255 176.117 -0.097 0.000 1.095 109 I CA -1.143 60.108 61.300 -0.082 0.000 1.000 109 I CB 2.145 40.046 38.000 -0.165 0.000 1.229 109 I HN 0.816 nan 8.210 nan 0.000 0.454 110 C N 2.076 121.275 119.300 -0.168 0.000 3.173 110 C HA 0.789 5.249 4.460 -0.000 0.000 0.310 110 C C -0.855 173.969 174.990 -0.277 0.000 1.306 110 C CA -0.853 58.039 59.018 -0.210 0.000 1.426 110 C CB 1.012 28.592 27.740 -0.267 0.000 1.800 110 C HN 0.937 nan 8.230 nan 0.000 0.470 111 L N 2.332 123.395 121.223 -0.267 0.000 2.272 111 L HA 0.746 5.086 4.340 -0.000 0.000 0.289 111 L C -0.430 176.282 176.870 -0.262 0.000 1.032 111 L CA -0.144 54.538 54.840 -0.263 0.000 0.810 111 L CB 1.316 43.238 42.059 -0.228 0.000 1.205 111 L HN 0.742 nan 8.230 nan 0.000 0.422 112 V N 4.905 124.675 119.914 -0.240 0.000 2.407 112 V HA 0.574 4.694 4.120 -0.000 0.000 0.278 112 V C 0.335 176.318 176.094 -0.186 0.000 1.037 112 V CA -0.226 61.946 62.300 -0.214 0.000 0.900 112 V CB 1.350 33.082 31.823 -0.150 0.000 0.983 112 V HN 0.905 nan 8.190 nan 0.000 0.459 113 T N 3.260 117.695 114.554 -0.198 0.000 2.916 113 T HA 0.674 5.024 4.350 -0.000 0.000 0.292 113 T C -0.460 174.090 174.700 -0.250 0.000 1.064 113 T CA -0.391 61.556 62.100 -0.255 0.000 1.011 113 T CB 2.053 70.768 68.868 -0.255 0.000 1.152 113 T HN 0.695 nan 8.240 nan 0.000 0.510 114 T N 2.300 116.646 114.554 -0.346 0.000 2.933 114 T HA 0.586 4.936 4.350 -0.000 0.000 0.305 114 T C -1.131 173.346 174.700 -0.372 0.000 1.092 114 T CA -0.770 61.130 62.100 -0.333 0.000 1.008 114 T CB 1.556 70.263 68.868 -0.269 0.000 1.102 114 T HN 0.581 nan 8.240 nan 0.000 0.469 115 N N 0.999 119.452 118.700 -0.412 0.000 2.295 115 N HA 0.632 5.372 4.740 -0.000 0.000 0.293 115 N C -1.839 173.433 175.510 -0.397 0.000 1.040 115 N CA -0.615 52.285 53.050 -0.249 0.000 0.840 115 N CB 0.980 39.396 38.487 -0.118 0.000 1.468 115 N HN 0.400 nan 8.380 nan 0.000 0.478 116 F N 1.762 121.748 119.950 0.061 0.000 2.444 116 F HA 0.488 5.014 4.527 -0.000 0.000 0.342 116 F C 0.522 176.325 175.800 0.005 0.000 1.121 116 F CA -0.616 57.406 58.000 0.037 0.000 0.997 116 F CB 1.610 40.639 39.000 0.048 0.000 1.130 116 F HN 0.208 nan 8.300 nan 0.000 0.454 117 Q N 0.943 120.845 119.800 0.170 0.000 2.486 117 Q HA 0.394 4.734 4.340 -0.000 0.000 0.274 117 Q C 0.909 176.972 176.000 0.105 0.000 1.076 117 Q CA -0.522 55.342 55.803 0.102 0.000 0.872 117 Q CB 1.422 30.194 28.738 0.058 0.000 1.383 117 Q HN 0.615 nan 8.270 nan 0.000 0.478 118 T N 0.701 115.297 114.554 0.070 0.000 2.708 118 T HA -0.081 4.269 4.350 -0.000 0.000 0.266 118 T C 0.894 175.631 174.700 0.061 0.000 1.037 118 T CA 1.466 63.603 62.100 0.061 0.000 1.146 118 T CB 0.086 68.980 68.868 0.042 0.000 0.865 118 T HN 0.311 nan 8.240 nan 0.000 0.435 119 K N 0.928 121.361 120.400 0.054 0.000 2.414 119 K HA 0.266 4.586 4.320 -0.000 0.000 0.204 119 K C 0.092 176.723 176.600 0.051 0.000 1.026 119 K CA -0.116 56.200 56.287 0.048 0.000 1.108 119 K CB 0.743 33.264 32.500 0.035 0.000 0.855 119 K HN 0.374 nan 8.250 nan 0.000 0.517 126 S N 4.666 120.236 115.700 -0.216 0.000 2.641 126 S HA 0.497 4.967 4.470 -0.000 0.000 0.261 126 S C 0.022 174.551 174.600 -0.119 0.000 1.257 126 S CA -0.354 57.762 58.200 -0.139 0.000 0.983 126 S CB 0.777 63.907 63.200 -0.117 0.000 0.990 126 S HN 0.810 nan 8.310 nan 0.000 0.572 127 D N 1.476 121.838 120.400 -0.063 0.000 2.368 127 D HA 0.278 4.918 4.640 -0.000 0.000 0.240 127 D C 0.750 177.032 176.300 -0.030 0.000 1.169 127 D CA 0.307 54.286 54.000 -0.035 0.000 0.906 127 D CB 0.845 41.643 40.800 -0.004 0.000 1.187 127 D HN 0.779 nan 8.370 nan 0.000 0.435 128 T N -1.624 112.922 114.554 -0.013 0.000 2.667 128 T HA 0.410 4.760 4.350 -0.000 0.000 0.305 128 T C 0.290 175.019 174.700 0.049 0.000 1.022 128 T CA -0.571 61.529 62.100 0.001 0.000 0.995 128 T CB 1.014 69.890 68.868 0.013 0.000 1.026 128 T HN 0.268 nan 8.240 nan 0.000 0.527 129 S N -1.427 114.316 115.700 0.072 0.000 2.586 129 S HA 0.461 4.931 4.470 -0.000 0.000 0.277 129 S C -0.462 174.235 174.600 0.163 0.000 1.131 129 S CA -0.832 57.462 58.200 0.156 0.000 0.848 129 S CB 0.098 63.438 63.200 0.233 0.000 1.091 129 S HN 1.184 nan 8.310 nan 0.000 0.453 130 C N 1.557 120.991 119.300 0.223 0.000 2.478 130 C HA 1.008 5.468 4.460 -0.000 0.000 0.379 130 C C 0.749 175.857 174.990 0.196 0.000 1.470 130 C CA -0.513 58.585 59.018 0.134 0.000 2.066 130 C CB 0.615 28.378 27.740 0.039 0.000 2.001 130 C HN 0.956 nan 8.230 nan 0.000 0.550 131 T N -0.512 113.994 114.554 -0.080 0.000 2.889 131 T HA 0.676 5.026 4.350 -0.000 0.000 0.315 131 T C -1.994 172.487 174.700 -0.364 0.000 1.291 131 T CA -0.251 61.865 62.100 0.027 0.000 1.028 131 T CB 0.732 69.860 68.868 0.433 0.000 1.235 131 T HN 0.535 nan 8.240 nan 0.000 0.491 132 F N 3.851 123.937 119.950 0.227 0.000 2.569 132 F HA 0.543 5.070 4.527 -0.001 0.000 0.312 132 F C -2.213 173.247 175.800 -0.565 0.000 1.109 132 F CA -2.072 55.859 58.000 -0.116 0.000 0.919 132 F CB 2.214 41.209 39.000 -0.009 0.000 1.211 132 F HN 0.271 nan 8.300 nan 0.000 0.446 133 P HA 0.041 nan 4.420 nan 0.000 0.271 133 P C -0.561 176.462 177.300 -0.460 0.000 1.216 133 P CA -0.020 62.196 63.100 -1.473 0.000 0.776 133 P CB 1.695 32.480 31.700 -1.524 0.000 0.881 134 S N 2.483 118.064 115.700 -0.198 0.000 2.508 134 S HA 0.384 4.854 4.470 -0.000 0.000 0.284 134 S C 0.924 175.571 174.600 0.079 0.000 1.192 134 S CA 0.389 58.644 58.200 0.092 0.000 1.070 134 S CB 0.024 63.471 63.200 0.411 0.000 1.004 134 S HN 0.751 nan 8.310 nan 0.000 0.493 135 S N 3.497 119.226 115.700 0.047 0.000 4.149 135 S HA -0.314 4.156 4.470 -0.000 0.000 0.539 135 S C 1.222 175.824 174.600 0.004 0.000 1.811 135 S CA 1.910 60.120 58.200 0.016 0.000 4.174 135 S CB -1.995 61.219 63.200 0.024 0.000 0.756 135 S HN 0.954 nan 8.310 nan 0.000 0.470 136 D N 1.460 121.881 120.400 0.034 0.000 2.178 136 D HA 0.076 4.716 4.640 -0.000 0.000 0.202 136 D C 1.577 177.894 176.300 0.029 0.000 0.974 136 D CA 2.221 56.238 54.000 0.028 0.000 0.841 136 D CB -0.676 40.147 40.800 0.039 0.000 0.953 136 D HN 1.323 nan 8.370 nan 0.000 0.478 137 G N -0.156 108.661 108.800 0.029 0.000 2.184 137 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.206 137 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.206 137 G C 1.112 176.146 174.900 0.224 0.000 0.995 137 G CA 0.281 45.415 45.100 0.057 0.000 0.651 137 G HN 0.267 nan 8.290 nan 0.000 0.511 138 I N 0.036 120.669 120.570 0.106 0.000 2.163 138 I HA 0.186 4.355 4.170 -0.000 0.000 0.240 138 I C 1.315 177.418 176.117 -0.024 0.000 1.081 138 I CA 1.042 62.324 61.300 -0.031 0.000 1.353 138 I CB -0.923 36.977 38.000 -0.167 0.000 1.054 138 I HN 0.113 nan 8.210 nan 0.000 0.407 139 F N -1.117 118.930 119.950 0.161 0.000 2.397 139 F HA 0.312 4.839 4.527 -0.000 0.000 0.331 139 F C -0.324 175.545 175.800 0.115 0.000 1.090 139 F CA -0.643 57.432 58.000 0.125 0.000 1.065 139 F CB 0.894 39.946 39.000 0.086 0.000 1.184 139 F HN -0.112 nan 8.300 nan 0.000 0.499 140 W N 2.351 123.507 121.300 -0.240 0.000 2.702 140 W HA 0.544 5.204 4.660 -0.000 0.000 0.331 140 W C -0.760 175.506 176.519 -0.422 0.000 1.049 140 W CA -1.087 55.992 57.345 -0.443 0.000 1.230 140 W CB 1.500 30.374 29.460 -0.977 0.000 1.408 140 W HN 0.263 nan 8.180 nan 0.000 0.492 141 K N 3.970 124.255 120.400 -0.191 0.000 2.218 141 K HA 0.336 4.656 4.320 -0.000 0.000 0.276 141 K C -0.101 176.205 176.600 -0.491 0.000 1.022 141 K CA -0.428 55.463 56.287 -0.659 0.000 0.946 141 K CB 0.947 33.032 32.500 -0.692 0.000 1.000 141 K HN 0.558 nan 8.250 nan 0.000 0.468 142 H N -0.216 118.350 119.070 -0.840 0.000 3.017 142 H HA 0.231 4.787 4.556 -0.000 0.000 0.346 142 H C -1.145 173.741 175.328 -0.737 0.000 1.286 142 H CA -0.916 54.831 56.048 -0.501 0.000 1.120 142 H CB 0.966 30.757 29.762 0.050 0.000 1.860 142 H HN 0.725 nan 8.280 nan 0.000 0.542 143 W N 1.935 123.302 121.300 0.111 0.000 2.506 143 W HA 0.343 5.003 4.660 -0.001 0.000 0.394 143 W C -0.310 176.270 176.519 0.101 0.000 0.920 143 W CA -0.372 56.982 57.345 0.016 0.000 2.221 143 W CB 0.733 30.212 29.460 0.033 0.000 1.197 143 W HN 0.295 nan 8.180 nan 0.000 0.627 144 I N 1.501 122.317 120.570 0.410 0.000 2.441 144 I HA 0.031 4.200 4.170 -0.000 0.000 0.287 144 I C 0.968 177.173 176.117 0.147 0.000 1.049 144 I CA -0.026 61.423 61.300 0.249 0.000 1.381 144 I CB 0.735 38.837 38.000 0.168 0.000 1.409 144 I HN -0.222 nan 8.210 nan 0.000 0.523 145 Q N 4.630 124.477 119.800 0.078 0.000 2.274 145 Q HA 0.115 4.455 4.340 -0.000 0.000 0.280 145 Q C -0.253 175.739 176.000 -0.013 0.000 1.047 145 Q CA 0.312 56.136 55.803 0.036 0.000 0.907 145 Q CB 0.540 29.296 28.738 0.030 0.000 1.171 145 Q HN 0.692 nan 8.270 nan 0.000 0.381 146 T N 0.123 114.655 114.554 -0.037 0.000 2.879 146 T HA 0.495 4.844 4.350 -0.000 0.000 0.290 146 T C -0.593 174.105 174.700 -0.003 0.000 0.993 146 T CA -1.169 60.870 62.100 -0.101 0.000 0.975 146 T CB 1.382 70.015 68.868 -0.392 0.000 0.981 146 T HN 0.322 nan 8.240 nan 0.000 0.439 147 K N 2.057 122.472 120.400 0.024 0.000 2.087 147 K HA 0.395 4.715 4.320 -0.000 0.000 0.255 147 K C -0.449 176.222 176.600 0.119 0.000 0.988 147 K CA -1.064 55.263 56.287 0.066 0.000 0.915 147 K CB 0.595 33.130 32.500 0.058 0.000 1.043 147 K HN 0.561 nan 8.250 nan 0.000 0.457 148 D N 0.690 121.160 120.400 0.116 0.000 2.493 148 D HA 0.086 4.726 4.640 -0.000 0.000 0.240 148 D C 1.180 177.583 176.300 0.172 0.000 1.142 148 D CA 1.330 55.413 54.000 0.139 0.000 0.872 148 D CB 1.001 41.858 40.800 0.094 0.000 1.173 148 D HN 0.824 nan 8.370 nan 0.000 0.467 149 G N 2.554 111.488 108.800 0.224 0.000 2.253 149 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.209 149 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.209 149 G C 0.839 175.991 174.900 0.419 0.000 0.997 149 G CA -0.185 45.078 45.100 0.273 0.000 0.640 149 G HN 0.510 nan 8.290 nan 0.000 0.496 150 Q N 0.662 120.692 119.800 0.383 0.000 2.403 150 Q HA 0.552 4.892 4.340 -0.000 0.000 0.203 150 Q C 1.474 177.748 176.000 0.457 0.000 0.932 150 Q CA 0.332 56.372 55.803 0.395 0.000 0.945 150 Q CB 0.466 29.290 28.738 0.144 0.000 1.045 150 Q HN 0.817 nan 8.270 nan 0.000 0.511 151 A N 0.228 123.339 122.820 0.485 0.000 2.561 151 A HA 0.330 4.650 4.320 -0.000 0.000 0.234 151 A C 1.311 179.119 177.584 0.372 0.000 1.055 151 A CA 0.985 53.288 52.037 0.444 0.000 0.756 151 A CB -0.221 19.016 19.000 0.395 0.000 0.986 151 A HN 0.526 nan 8.150 nan 0.000 0.505 152 G N 1.024 110.007 108.800 0.305 0.000 2.234 152 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.235 152 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.235 152 G C 0.565 175.600 174.900 0.225 0.000 0.997 152 G CA 0.338 45.583 45.100 0.240 0.000 0.623 152 G HN 1.288 nan 8.290 nan 0.000 0.514 153 S N 3.086 118.914 115.700 0.213 0.000 2.549 153 S HA 0.475 4.945 4.470 -0.000 0.000 0.283 153 S C -2.061 172.557 174.600 0.030 0.000 1.320 153 S CA -0.398 57.839 58.200 0.061 0.000 1.058 153 S CB 1.326 64.494 63.200 -0.053 0.000 0.882 153 S HN 0.321 nan 8.310 nan 0.000 0.498 154 P HA 0.263 nan 4.420 nan 0.000 0.271 154 P C -1.064 176.127 177.300 -0.182 0.000 1.216 154 P CA -0.283 62.771 63.100 -0.076 0.000 0.771 154 P CB 0.350 32.014 31.700 -0.061 0.000 0.864 155 L N 3.569 124.616 121.223 -0.294 0.000 2.287 155 L HA 0.408 4.748 4.340 -0.000 0.000 0.287 155 L C -0.287 176.372 176.870 -0.352 0.000 1.022 155 L CA -0.556 54.018 54.840 -0.444 0.000 0.814 155 L CB 1.598 43.141 42.059 -0.861 0.000 1.217 155 L HN 0.099 nan 8.230 nan 0.000 0.420 156 V N 1.645 121.413 119.914 -0.243 0.000 2.581 156 V HA 0.408 4.528 4.120 -0.000 0.000 0.303 156 V C 0.202 176.252 176.094 -0.073 0.000 1.041 156 V CA -0.739 61.493 62.300 -0.113 0.000 0.907 156 V CB 1.911 33.757 31.823 0.037 0.000 0.994 156 V HN 0.747 nan 8.190 nan 0.000 0.442 157 S N 2.236 117.916 115.700 -0.032 0.000 2.528 157 S HA 0.091 4.561 4.470 -0.000 0.000 0.277 157 S C 1.202 175.828 174.600 0.043 0.000 1.297 157 S CA 0.069 58.255 58.200 -0.023 0.000 1.052 157 S CB 1.043 64.218 63.200 -0.041 0.000 0.917 157 S HN 0.857 nan 8.310 nan 0.000 0.492 158 T N 4.653 119.229 114.554 0.037 0.000 2.995 158 T HA -0.003 4.347 4.350 -0.000 0.000 0.269 158 T C 1.843 176.562 174.700 0.032 0.000 1.091 158 T CA 0.929 63.075 62.100 0.076 0.000 1.128 158 T CB -0.154 68.749 68.868 0.058 0.000 0.891 158 T HN 0.697 nan 8.240 nan 0.000 0.492 159 R N 1.328 121.825 120.500 -0.005 0.000 2.061 159 R HA -0.090 4.250 4.340 -0.000 0.000 0.230 159 R C 1.366 177.638 176.300 -0.047 0.000 1.140 159 R CA 2.107 58.187 56.100 -0.033 0.000 0.940 159 R CB 0.061 30.325 30.300 -0.060 0.000 0.839 159 R HN 0.389 nan 8.270 nan 0.000 0.429 160 D N -2.673 117.689 120.400 -0.063 0.000 2.503 160 D HA 0.161 4.801 4.640 -0.000 0.000 0.218 160 D C 0.790 177.174 176.300 0.140 0.000 1.183 160 D CA 0.470 54.445 54.000 -0.042 0.000 0.827 160 D CB 0.734 41.355 40.800 -0.297 0.000 1.034 160 D HN 0.407 nan 8.370 nan 0.000 0.510 161 G N 0.106 108.967 108.800 0.102 0.000 2.155 161 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.257 161 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.257 161 G C -0.004 175.012 174.900 0.194 0.000 0.983 161 G CA 0.030 45.188 45.100 0.098 0.000 0.676 161 G HN 0.410 nan 8.290 nan 0.000 0.528 162 F N -0.088 119.805 119.950 -0.094 0.000 2.382 162 F HA 0.527 5.054 4.527 -0.000 0.000 0.331 162 F C 1.419 177.113 175.800 -0.177 0.000 1.121 162 F CA -1.045 56.874 58.000 -0.135 0.000 1.183 162 F CB 0.735 39.680 39.000 -0.091 0.000 1.207 162 F HN -0.087 nan 8.300 nan 0.000 0.555 163 I N 3.240 123.717 120.570 -0.155 0.000 2.371 163 I HA 0.037 4.207 4.170 -0.000 0.000 0.290 163 I C 0.692 176.765 176.117 -0.073 0.000 1.028 163 I CA -0.187 60.989 61.300 -0.206 0.000 1.345 163 I CB 1.229 38.960 38.000 -0.449 0.000 1.407 163 I HN 0.482 nan 8.210 nan 0.000 0.501 164 V N 2.569 122.396 119.914 -0.145 0.000 3.528 164 V HA 0.682 4.802 4.120 -0.000 0.000 0.294 164 V C 0.502 176.483 176.094 -0.188 0.000 1.404 164 V CA 0.291 62.497 62.300 -0.156 0.000 1.065 164 V CB -0.257 31.429 31.823 -0.228 0.000 0.904 164 V HN 0.901 nan 8.190 nan 0.000 0.435 165 G N 0.723 109.392 108.800 -0.218 0.000 2.313 165 G HA2 0.509 4.468 3.960 -0.000 0.000 0.296 165 G HA3 0.509 4.468 3.960 -0.000 0.000 0.296 165 G C -1.667 173.170 174.900 -0.104 0.000 1.356 165 G CA -0.285 44.756 45.100 -0.098 0.000 0.833 165 G HN 0.921 nan 8.290 nan 0.000 0.552 166 I N -2.313 118.308 120.570 0.085 0.000 2.582 166 I HA 0.691 4.861 4.170 -0.000 0.000 0.292 166 I C -0.209 176.068 176.117 0.267 0.000 1.066 166 I CA -1.223 60.146 61.300 0.115 0.000 1.053 166 I CB 2.174 40.247 38.000 0.122 0.000 1.241 166 I HN 0.659 nan 8.210 nan 0.000 0.421 167 H N 3.781 122.953 119.070 0.169 0.000 2.972 167 H HA 0.263 4.819 4.556 -0.000 0.000 0.343 167 H C -0.051 175.486 175.328 0.348 0.000 1.054 167 H CA 0.894 57.113 56.048 0.285 0.000 1.412 167 H CB 1.253 31.140 29.762 0.208 0.000 1.385 167 H HN 0.752 nan 8.280 nan 0.000 0.600 168 S N 1.969 117.444 115.700 -0.376 0.000 3.472 168 S HA 0.570 5.040 4.470 -0.000 0.000 0.247 168 S C -0.310 174.138 174.600 -0.253 0.000 1.084 168 S CA 0.270 58.434 58.200 -0.060 0.000 0.795 168 S CB 0.435 63.847 63.200 0.353 0.000 0.892 168 S HN 0.879 nan 8.310 nan 0.000 0.513 169 A N 0.634 123.251 122.820 -0.337 0.000 2.533 169 A HA 0.875 5.195 4.320 -0.000 0.000 0.293 169 A C -0.957 176.646 177.584 0.032 0.000 1.228 169 A CA -0.400 51.538 52.037 -0.165 0.000 0.689 169 A CB 1.363 20.216 19.000 -0.245 0.000 1.303 169 A HN 0.261 nan 8.150 nan 0.000 0.444 170 S N -0.742 115.001 115.700 0.072 0.000 2.607 170 S HA 0.573 5.043 4.470 -0.000 0.000 0.273 170 S C -1.185 173.504 174.600 0.149 0.000 1.148 170 S CA -0.487 57.809 58.200 0.160 0.000 0.833 170 S CB 1.023 64.319 63.200 0.159 0.000 1.130 170 S HN 1.308 nan 8.310 nan 0.000 0.470 171 N N 1.406 120.227 118.700 0.201 0.000 2.424 171 N HA 0.232 4.972 4.740 -0.000 0.000 0.257 171 N C 0.713 176.427 175.510 0.340 0.000 1.250 171 N CA -0.484 52.706 53.050 0.233 0.000 0.946 171 N CB -0.384 38.213 38.487 0.184 0.000 1.175 171 N HN 0.455 nan 8.380 nan 0.000 0.477 172 F N -0.698 119.263 119.950 0.020 0.000 2.225 172 F HA -0.142 4.385 4.527 0.000 0.000 0.302 172 F C 2.127 177.936 175.800 0.015 0.000 1.068 172 F CA 1.640 59.642 58.000 0.005 0.000 1.327 172 F CB -1.397 37.593 39.000 -0.016 0.000 1.043 172 F HN 0.701 nan 8.300 nan 0.000 0.506 173 T N -4.197 110.489 114.554 0.220 0.000 3.105 173 T HA 0.152 4.502 4.350 -0.000 0.000 0.253 173 T C 0.468 175.236 174.700 0.113 0.000 1.047 173 T CA 0.159 62.340 62.100 0.136 0.000 0.944 173 T CB -0.862 68.073 68.868 0.113 0.000 1.016 173 T HN 0.257 nan 8.240 nan 0.000 0.544 174 N N 1.231 120.006 118.700 0.125 0.000 2.727 174 N HA -0.178 4.562 4.740 -0.000 0.000 0.249 174 N C 0.762 176.337 175.510 0.108 0.000 1.048 174 N CA 1.083 54.196 53.050 0.105 0.000 0.714 174 N CB -1.613 36.923 38.487 0.082 0.000 0.959 174 N HN 0.761 nan 8.380 nan 0.000 0.544 175 T N -5.644 108.989 114.554 0.131 0.000 3.001 175 T HA 0.163 4.513 4.350 -0.000 0.000 0.251 175 T C 0.349 175.189 174.700 0.234 0.000 1.040 175 T CA -0.024 62.178 62.100 0.171 0.000 0.985 175 T CB 0.528 69.488 68.868 0.153 0.000 1.011 175 T HN 0.104 nan 8.240 nan 0.000 0.509 176 N N 2.166 120.936 118.700 0.116 0.000 2.352 176 N HA 0.463 5.202 4.740 -0.000 0.000 0.291 176 N C -1.637 173.719 175.510 -0.257 0.000 1.040 176 N CA -0.486 52.502 53.050 -0.104 0.000 0.864 176 N CB 1.913 40.426 38.487 0.045 0.000 1.440 176 N HN 0.159 nan 8.380 nan 0.000 0.483 177 N N 1.086 119.358 118.700 -0.712 0.000 2.384 177 N HA 0.468 5.208 4.740 -0.000 0.000 0.301 177 N C -1.242 173.804 175.510 -0.772 0.000 1.133 177 N CA -0.198 52.519 53.050 -0.554 0.000 0.853 177 N CB 1.481 39.511 38.487 -0.762 0.000 1.241 177 N HN 0.377 nan 8.380 nan 0.000 0.502 178 Y N 0.674 120.894 120.300 -0.134 0.000 2.406 178 Y HA 0.419 4.968 4.550 -0.000 0.000 0.340 178 Y C -0.311 175.731 175.900 0.237 0.000 0.975 178 Y CA -1.144 56.925 58.100 -0.052 0.000 1.056 178 Y CB 1.136 39.352 38.460 -0.407 0.000 1.210 178 Y HN 0.411 nan 8.280 nan 0.000 0.448 179 F N -0.975 119.264 119.950 0.483 0.000 2.507 179 F HA 0.838 5.365 4.527 0.000 0.000 0.327 179 F C -0.350 175.700 175.800 0.417 0.000 1.068 179 F CA -1.201 57.023 58.000 0.373 0.000 0.965 179 F CB 1.097 40.238 39.000 0.235 0.000 1.192 179 F HN 0.282 nan 8.300 nan 0.000 0.476 180 T N 2.336 117.208 114.554 0.529 0.000 2.749 180 T HA 0.366 4.716 4.350 -0.000 0.000 0.295 180 T C -0.000 174.866 174.700 0.277 0.000 0.936 180 T CA -0.515 61.730 62.100 0.242 0.000 1.060 180 T CB 0.376 69.309 68.868 0.108 0.000 0.904 180 T HN 0.855 nan 8.240 nan 0.000 0.500 181 S N 2.720 118.489 115.700 0.114 0.000 2.585 181 S HA 0.334 4.804 4.470 -0.000 0.000 0.273 181 S C 0.355 174.907 174.600 -0.079 0.000 1.339 181 S CA -0.942 57.297 58.200 0.065 0.000 1.028 181 S CB 0.479 63.627 63.200 -0.086 0.000 0.906 181 S HN 0.435 nan 8.310 nan 0.000 0.528 182 V N 5.004 124.831 119.914 -0.145 0.000 2.572 182 V HA 0.286 4.406 4.120 -0.000 0.000 0.291 182 V C -1.387 174.579 176.094 -0.213 0.000 1.039 182 V CA -1.364 60.737 62.300 -0.332 0.000 1.055 182 V CB 0.490 32.157 31.823 -0.259 0.000 0.969 182 V HN 0.860 nan 8.190 nan 0.000 0.482 183 P HA 0.190 nan 4.420 nan 0.000 0.277 183 P C -0.687 176.622 177.300 0.013 0.000 1.271 183 P CA -0.800 62.258 63.100 -0.071 0.000 0.795 183 P CB 0.946 32.612 31.700 -0.058 0.000 1.101 184 K N 0.853 121.269 120.400 0.028 0.000 2.355 184 K HA -0.017 4.303 4.320 -0.000 0.000 0.270 184 K C 0.395 177.029 176.600 0.057 0.000 1.003 184 K CA 0.332 56.646 56.287 0.045 0.000 0.957 184 K CB -0.691 31.827 32.500 0.031 0.000 0.939 184 K HN 0.488 nan 8.250 nan 0.000 0.482 185 N N 0.757 119.493 118.700 0.060 0.000 2.741 185 N HA -0.260 4.480 4.740 -0.000 0.000 0.251 185 N C -0.358 175.164 175.510 0.020 0.000 1.112 185 N CA 0.313 53.381 53.050 0.030 0.000 0.750 185 N CB -1.204 37.279 38.487 -0.007 0.000 1.119 185 N HN 0.383 nan 8.380 nan 0.000 0.561 189 L N 1.448 122.454 121.223 -0.361 0.000 2.083 189 L HA 0.152 4.492 4.340 -0.000 0.000 0.209 189 L C 1.813 178.339 176.870 -0.573 0.000 1.083 189 L CA 1.841 56.376 54.840 -0.508 0.000 0.752 189 L CB -0.384 41.284 42.059 -0.651 0.000 0.899 189 L HN 0.397 nan 8.230 nan 0.000 0.433 190 L N -1.719 119.118 121.223 -0.643 0.000 2.313 190 L HA -0.082 4.258 4.340 -0.000 0.000 0.214 190 L C 1.898 178.752 176.870 -0.027 0.000 1.119 190 L CA 1.106 55.661 54.840 -0.475 0.000 0.809 190 L CB -0.588 41.019 42.059 -0.752 0.000 0.933 190 L HN 0.222 nan 8.230 nan 0.000 0.449 191 T N -1.835 112.681 114.554 -0.063 0.000 3.023 191 T HA 0.048 4.398 4.350 -0.000 0.000 0.249 191 T C 0.606 175.333 174.700 0.045 0.000 1.050 191 T CA 0.127 62.263 62.100 0.059 0.000 1.088 191 T CB 0.019 68.914 68.868 0.044 0.000 0.946 191 T HN 0.065 nan 8.240 nan 0.000 0.480 192 N N 1.670 120.358 118.700 -0.020 0.000 2.476 192 N HA 0.183 4.923 4.740 -0.000 0.000 0.257 192 N C 0.813 176.315 175.510 -0.013 0.000 0.970 192 N CA -0.279 52.766 53.050 -0.009 0.000 0.938 192 N CB 1.047 39.513 38.487 -0.035 0.000 1.144 192 N HN 0.006 nan 8.380 nan 0.000 0.500 193 Q N 1.361 121.194 119.800 0.054 0.000 2.368 193 Q HA -0.190 4.150 4.340 -0.000 0.000 0.210 193 Q C 0.797 176.813 176.000 0.027 0.000 0.982 193 Q CA 0.957 56.816 55.803 0.092 0.000 0.884 193 Q CB 0.206 29.037 28.738 0.155 0.000 0.933 193 Q HN 0.770 nan 8.270 nan 0.000 0.460 194 E N 0.366 120.564 120.200 -0.002 0.000 2.204 194 E HA -0.119 4.231 4.350 -0.000 0.000 0.194 194 E C 1.427 177.990 176.600 -0.061 0.000 0.989 194 E CA 0.790 57.178 56.400 -0.019 0.000 0.824 194 E CB 0.113 29.804 29.700 -0.015 0.000 0.756 194 E HN 0.303 nan 8.360 nan 0.000 0.477 195 A N 0.384 123.142 122.820 -0.103 0.000 2.178 195 A HA 0.063 4.383 4.320 -0.000 0.000 0.211 195 A C 0.786 178.226 177.584 -0.241 0.000 1.157 195 A CA -0.117 51.828 52.037 -0.152 0.000 0.780 195 A CB 0.084 18.980 19.000 -0.175 0.000 0.828 195 A HN 0.204 nan 8.150 nan 0.000 0.476 196 Q N 0.496 120.117 119.800 -0.299 0.000 2.288 196 Q HA 0.317 4.657 4.340 -0.000 0.000 0.254 196 Q C -0.708 175.040 176.000 -0.420 0.000 0.932 196 Q CA 0.014 55.481 55.803 -0.559 0.000 0.902 196 Q CB 0.739 29.108 28.738 -0.614 0.000 1.203 196 Q HN 0.237 nan 8.270 nan 0.000 0.415 197 Q N 2.573 122.166 119.800 -0.345 0.000 2.700 197 Q HA 0.139 4.479 4.340 -0.000 0.000 0.249 197 Q C -1.489 174.285 176.000 -0.375 0.000 1.033 197 Q CA -0.131 55.491 55.803 -0.302 0.000 0.804 197 Q CB 0.529 29.083 28.738 -0.307 0.000 1.164 197 Q HN 0.570 nan 8.270 nan 0.000 0.500 198 W N 2.489 123.801 121.300 0.021 0.000 2.303 198 W HA 0.318 4.978 4.660 0.001 0.000 0.318 198 W C 0.848 177.343 176.519 -0.040 0.000 1.362 198 W CA -0.410 56.931 57.345 -0.006 0.000 1.234 198 W CB 0.590 30.060 29.460 0.017 0.000 1.248 198 W HN 0.186 nan 8.180 nan 0.000 0.546 199 V N 0.404 120.425 119.914 0.178 0.000 3.156 199 V HA 0.911 5.031 4.120 -0.000 0.000 0.310 199 V C -0.323 175.817 176.094 0.077 0.000 1.234 199 V CA -1.025 61.320 62.300 0.074 0.000 1.065 199 V CB 1.679 33.486 31.823 -0.027 0.000 1.088 199 V HN 0.566 nan 8.190 nan 0.000 0.451 200 S N -1.723 114.008 115.700 0.051 0.000 2.615 200 S HA 0.793 5.263 4.470 -0.000 0.000 0.269 200 S C 0.645 175.269 174.600 0.041 0.000 1.161 200 S CA 0.268 58.484 58.200 0.027 0.000 0.817 200 S CB 0.890 64.108 63.200 0.030 0.000 1.131 200 S HN 2.869 nan 8.310 nan 0.000 0.467 201 G N -0.177 108.630 108.800 0.011 0.000 2.245 201 G HA2 -0.302 3.657 3.960 -0.000 0.000 0.264 201 G HA3 -0.302 3.657 3.960 -0.000 0.000 0.264 201 G C 0.070 174.997 174.900 0.045 0.000 0.985 201 G CA 0.301 45.414 45.100 0.022 0.000 0.625 201 G HN 1.318 nan 8.290 nan 0.000 0.536 202 W N 3.292 124.511 121.300 -0.134 0.000 2.223 202 W HA 0.548 5.208 4.660 -0.000 0.000 0.334 202 W C 0.879 177.348 176.519 -0.082 0.000 1.334 202 W CA 0.533 57.815 57.345 -0.105 0.000 1.246 202 W CB 0.370 29.755 29.460 -0.125 0.000 1.184 202 W HN 0.578 nan 8.180 nan 0.000 0.563 203 R N 5.038 125.059 120.500 -0.798 0.000 2.680 203 R HA 0.532 4.872 4.340 -0.000 0.000 0.269 203 R C -1.849 173.807 176.300 -1.073 0.000 1.026 203 R CA -1.262 54.401 56.100 -0.727 0.000 0.889 203 R CB 0.735 30.896 30.300 -0.232 0.000 1.241 203 R HN 0.395 nan 8.270 nan 0.000 0.463 204 L N 1.348 122.147 121.223 -0.708 0.000 2.464 204 L HA 0.268 4.608 4.340 -0.000 0.000 0.264 204 L C 0.286 177.001 176.870 -0.258 0.000 1.199 204 L CA 0.374 54.969 54.840 -0.408 0.000 0.818 204 L CB 0.266 42.269 42.059 -0.095 0.000 1.102 204 L HN 0.823 nan 8.230 nan 0.000 0.473 205 N N 1.738 120.336 118.700 -0.170 0.000 2.664 205 N HA 0.552 5.292 4.740 -0.000 0.000 0.287 205 N C -1.543 173.919 175.510 -0.080 0.000 1.869 205 N CA 0.146 53.123 53.050 -0.122 0.000 0.832 205 N CB 0.955 39.370 38.487 -0.121 0.000 1.293 205 N HN 0.665 nan 8.380 nan 0.000 0.498 206 A N -0.110 122.665 122.820 -0.075 0.000 2.581 206 A HA 0.253 4.573 4.320 -0.000 0.000 0.294 206 A C -0.607 176.938 177.584 -0.066 0.000 1.035 206 A CA -0.503 51.495 52.037 -0.066 0.000 0.684 206 A CB 0.589 19.544 19.000 -0.076 0.000 1.282 206 A HN 0.160 nan 8.150 nan 0.000 0.417 207 D N 0.406 120.781 120.400 -0.043 0.000 2.340 207 D HA 0.174 4.813 4.640 -0.000 0.000 0.220 207 D C 0.400 176.670 176.300 -0.050 0.000 1.039 207 D CA 1.462 55.459 54.000 -0.005 0.000 0.866 207 D CB 0.758 41.596 40.800 0.063 0.000 0.913 207 D HN 0.413 nan 8.370 nan 0.000 0.523 208 S N -0.333 115.257 115.700 -0.182 0.000 2.588 208 S HA 0.563 5.033 4.470 -0.000 0.000 0.275 208 S C -1.346 173.011 174.600 -0.404 0.000 1.130 208 S CA -0.609 57.332 58.200 -0.431 0.000 0.855 208 S CB 2.286 65.084 63.200 -0.670 0.000 1.116 208 S HN -0.137 nan 8.310 nan 0.000 0.472 209 V N 2.617 122.207 119.914 -0.540 0.000 3.114 209 V HA 0.728 4.847 4.120 -0.000 0.000 0.308 209 V C -1.719 174.048 176.094 -0.544 0.000 1.168 209 V CA -0.791 61.147 62.300 -0.604 0.000 1.015 209 V CB 2.125 33.298 31.823 -1.083 0.000 1.050 209 V HN 0.849 nan 8.190 nan 0.000 0.433 210 L N 4.969 125.966 121.223 -0.377 0.000 2.384 210 L HA 0.674 5.014 4.340 -0.000 0.000 0.261 210 L C -1.716 175.272 176.870 0.196 0.000 1.024 210 L CA -0.040 54.738 54.840 -0.104 0.000 0.899 210 L CB 0.731 42.776 42.059 -0.023 0.000 1.243 210 L HN 0.557 nan 8.230 nan 0.000 0.449 211 W N 3.241 124.614 121.300 0.122 0.000 2.761 211 W HA 0.605 5.264 4.660 -0.001 0.000 0.340 211 W C 1.084 177.718 176.519 0.192 0.000 1.072 211 W CA -1.048 56.361 57.345 0.107 0.000 1.215 211 W CB 1.535 31.031 29.460 0.060 0.000 1.420 211 W HN 0.656 nan 8.180 nan 0.000 0.519 212 G N 0.952 109.922 108.800 0.282 0.000 2.258 212 G HA2 0.023 3.983 3.960 -0.000 0.000 0.274 212 G HA3 0.023 3.983 3.960 -0.000 0.000 0.274 212 G C 1.054 176.132 174.900 0.296 0.000 1.021 212 G CA 1.244 46.489 45.100 0.241 0.000 0.798 212 G HN 1.906 nan 8.290 nan 0.000 0.507 213 G N -1.950 106.958 108.800 0.179 0.000 2.159 213 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.256 213 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.256 213 G C 0.123 174.952 174.900 -0.119 0.000 0.977 213 G CA 0.847 45.958 45.100 0.019 0.000 0.652 213 G HN 1.284 nan 8.290 nan 0.000 0.531 214 H N -0.260 118.850 119.070 0.066 0.000 2.572 214 H HA 0.440 4.996 4.556 0.000 0.000 0.359 214 H C -0.181 175.091 175.328 -0.095 0.000 1.134 214 H CA -0.578 55.432 56.048 -0.063 0.000 1.187 214 H CB 1.867 31.506 29.762 -0.206 0.000 1.597 214 H HN 0.233 nan 8.280 nan 0.000 0.524 215 K N 2.800 123.173 120.400 -0.046 0.000 2.248 215 K HA 0.365 4.684 4.320 -0.000 0.000 0.281 215 K C -1.232 175.225 176.600 -0.239 0.000 1.054 215 K CA -0.458 55.716 56.287 -0.189 0.000 0.903 215 K CB 0.512 32.891 32.500 -0.202 0.000 1.077 215 K HN 0.236 nan 8.250 nan 0.000 0.474 216 V N 5.884 125.576 119.914 -0.370 0.000 2.487 216 V HA 0.417 4.537 4.120 -0.000 0.000 0.298 216 V C -0.500 175.341 176.094 -0.422 0.000 1.028 216 V CA -0.811 61.305 62.300 -0.307 0.000 0.860 216 V CB 0.933 32.585 31.823 -0.285 0.000 0.991 216 V HN 0.642 nan 8.190 nan 0.000 0.427 220 K N 1.896 122.147 120.400 -0.248 0.000 2.453 220 K HA 0.308 4.628 4.320 -0.000 0.000 0.280 220 K C -1.968 174.338 176.600 -0.490 0.000 1.045 220 K CA -0.576 55.405 56.287 -0.510 0.000 1.059 220 K CB -0.487 31.767 32.500 -0.410 0.000 0.901 220 K HN 0.465 nan 8.250 nan 0.000 0.475 221 P HA 0.000 nan 4.420 nan 0.000 0.216 221 P CA 0.000 62.829 63.100 -0.452 0.000 0.800 221 P CB 0.000 31.402 31.700 -0.497 0.000 0.726