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 3jw8_1_B DATA FIRST_RESID 28 DATA SEQUENCE DLPHLVNADG QYLFCRYWKP TGTPKALIFV SHGAGEHSGR YEELARXLXG DATA SEQUENCE LDLLVFAHDH VGHGQSEGER XVVSDFHVFV RDVLQHVDSX QKDYPGLPVF DATA SEQUENCE LLGHSXGGAI AILTAAERPG HFAGXVLISP LVLANPESAT TFKVLAAKVL DATA SEQUENCE NLVLPNLSLG PIDSSVLSRN KTEVDIYNSD PLICRAGLKV CFGIQLLNAV DATA SEQUENCE SRVERALPKL TVPFLLLQGS ADRLCDSKGA YLLXELAKSQ DKTLKIYEGA DATA SEQUENCE YHVLHKELPE VTNSVFHEIN XWVSQRTA 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 0.000 176.370 176.300 0.117 0.000 2.045 28 D CA 0.000 54.022 54.000 0.036 0.000 0.868 28 D CB 0.000 40.824 40.800 0.039 0.000 0.688 29 L N 2.586 123.922 121.223 0.188 0.000 2.313 29 L HA 0.594 4.933 4.340 -0.001 0.000 0.268 29 L C -2.004 175.055 176.870 0.315 0.000 1.010 29 L CA -2.096 52.908 54.840 0.273 0.000 0.814 29 L CB 0.351 42.671 42.059 0.435 0.000 1.304 29 L HN 0.232 nan 8.230 nan 0.000 0.441 30 P HA 0.121 nan 4.420 nan 0.000 0.261 30 P C -0.854 176.492 177.300 0.076 0.000 1.183 30 P CA 0.618 63.770 63.100 0.087 0.000 0.761 30 P CB 0.129 31.847 31.700 0.030 0.000 0.785 31 H N 1.645 120.745 119.070 0.050 0.000 2.960 31 H HA 0.699 5.255 4.556 -0.001 0.000 0.323 31 H C -1.389 173.945 175.328 0.010 0.000 1.326 31 H CA -1.114 54.970 56.048 0.060 0.000 1.124 31 H CB 0.798 30.680 29.762 0.200 0.000 1.853 31 H HN 0.196 nan 8.280 nan 0.000 0.536 32 L N -0.976 120.249 121.223 0.003 0.000 2.359 32 L HA 0.740 5.080 4.340 -0.001 0.000 0.256 32 L C -1.285 175.556 176.870 -0.048 0.000 1.026 32 L CA -1.199 53.572 54.840 -0.116 0.000 0.828 32 L CB 1.573 43.493 42.059 -0.231 0.000 1.406 32 L HN 0.368 nan 8.230 nan 0.000 0.413 33 V N 2.830 122.660 119.914 -0.141 0.000 2.334 33 V HA 0.448 4.568 4.120 -0.001 0.000 0.281 33 V C -0.089 175.908 176.094 -0.163 0.000 1.016 33 V CA -0.501 61.647 62.300 -0.254 0.000 0.832 33 V CB 0.733 32.340 31.823 -0.361 0.000 0.999 33 V HN 1.050 nan 8.190 nan 0.000 0.439 34 N N 4.830 123.450 118.700 -0.133 0.000 2.294 34 N HA 0.254 4.994 4.740 -0.001 0.000 0.248 34 N C 1.214 176.684 175.510 -0.067 0.000 1.300 34 N CA 0.124 53.120 53.050 -0.090 0.000 0.925 34 N CB 0.856 39.302 38.487 -0.069 0.000 1.188 34 N HN 0.509 nan 8.380 nan 0.000 0.512 35 A N -0.911 121.884 122.820 -0.042 0.000 2.125 35 A HA -0.114 4.205 4.320 -0.001 0.000 0.219 35 A C 0.947 178.518 177.584 -0.022 0.000 1.156 35 A CA 1.249 53.270 52.037 -0.027 0.000 0.671 35 A CB -0.486 18.508 19.000 -0.010 0.000 0.794 35 A HN 0.705 nan 8.150 nan 0.000 0.459 36 D N -1.261 119.126 120.400 -0.023 0.000 2.339 36 D HA 0.252 4.891 4.640 -0.001 0.000 0.217 36 D C 1.307 177.599 176.300 -0.013 0.000 1.050 36 D CA 0.971 54.964 54.000 -0.012 0.000 0.856 36 D CB 0.183 40.980 40.800 -0.004 0.000 0.922 36 D HN 0.551 nan 8.370 nan 0.000 0.518 37 G N 1.431 110.207 108.800 -0.040 0.000 2.143 37 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.249 37 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.249 37 G C 0.163 175.029 174.900 -0.057 0.000 0.981 37 G CA -0.167 44.898 45.100 -0.058 0.000 0.665 37 G HN 0.351 nan 8.290 nan 0.000 0.528 38 Q N -0.693 119.086 119.800 -0.036 0.000 2.230 38 Q HA 0.577 4.917 4.340 -0.001 0.000 0.253 38 Q C -0.460 175.537 176.000 -0.004 0.000 0.919 38 Q CA -0.786 55.046 55.803 0.049 0.000 0.908 38 Q CB 1.094 29.878 28.738 0.077 0.000 1.245 38 Q HN 0.419 nan 8.270 nan 0.000 0.437 39 Y N 1.739 122.065 120.300 0.044 0.000 2.377 39 Y HA 0.201 4.751 4.550 -0.001 0.000 0.330 39 Y C -0.066 175.894 175.900 0.101 0.000 1.108 39 Y CA -0.279 57.862 58.100 0.067 0.000 1.308 39 Y CB 0.509 38.977 38.460 0.013 0.000 1.216 39 Y HN 0.305 nan 8.280 nan 0.000 0.518 40 L N 4.968 126.313 121.223 0.203 0.000 2.322 40 L HA 0.327 4.667 4.340 -0.001 0.000 0.281 40 L C -0.507 176.526 176.870 0.271 0.000 1.014 40 L CA -0.906 54.052 54.840 0.196 0.000 0.815 40 L CB 1.191 43.245 42.059 -0.008 0.000 1.247 40 L HN 0.528 nan 8.230 nan 0.000 0.421 41 F N 3.157 123.224 119.950 0.195 0.000 2.495 41 F HA 0.267 4.793 4.527 -0.001 0.000 0.365 41 F C 0.039 175.949 175.800 0.183 0.000 1.090 41 F CA -0.191 57.917 58.000 0.181 0.000 1.235 41 F CB 0.499 39.581 39.000 0.136 0.000 1.119 41 F HN 0.413 nan 8.300 nan 0.000 0.562 42 C N 6.675 125.558 119.300 -0.694 0.000 2.454 42 C HA 0.736 5.195 4.460 -0.001 0.000 0.336 42 C C -0.183 174.242 174.990 -0.943 0.000 1.189 42 C CA -0.906 57.802 59.018 -0.517 0.000 1.877 42 C CB 1.667 29.305 27.740 -0.170 0.000 2.348 42 C HN 0.908 nan 8.230 nan 0.000 0.508 43 R N 0.802 120.814 120.500 -0.814 0.000 2.604 43 R HA 0.615 4.955 4.340 -0.001 0.000 0.281 43 R C -2.114 173.511 176.300 -1.125 0.000 1.020 43 R CA -0.374 55.211 56.100 -0.858 0.000 0.899 43 R CB 1.398 31.340 30.300 -0.596 0.000 1.205 43 R HN 0.787 nan 8.270 nan 0.000 0.450 44 Y N 1.839 121.808 120.300 -0.551 0.000 2.512 44 Y HA 0.509 5.058 4.550 -0.001 0.000 0.348 44 Y C -0.615 175.090 175.900 -0.325 0.000 0.990 44 Y CA -0.625 57.336 58.100 -0.231 0.000 1.033 44 Y CB 2.120 40.544 38.460 -0.060 0.000 1.259 44 Y HN 0.378 nan 8.280 nan 0.000 0.461 45 W N 3.289 124.699 121.300 0.183 0.000 2.563 45 W HA 0.398 5.058 4.660 -0.000 0.000 0.301 45 W C -1.025 175.551 176.519 0.095 0.000 1.006 45 W CA -1.001 56.410 57.345 0.110 0.000 1.382 45 W CB 1.713 31.209 29.460 0.060 0.000 1.262 45 W HN 0.381 nan 8.180 nan 0.000 0.403 46 K N 3.843 124.400 120.400 0.260 0.000 2.240 46 K HA 0.355 4.675 4.320 -0.001 0.000 0.271 46 K C -1.744 174.929 176.600 0.121 0.000 1.018 46 K CA -1.356 55.023 56.287 0.154 0.000 0.874 46 K CB 1.836 34.399 32.500 0.106 0.000 1.098 46 K HN 0.088 nan 8.250 nan 0.000 0.458 47 P HA 0.007 nan 4.420 nan 0.000 0.272 47 P C 0.698 178.037 177.300 0.064 0.000 1.240 47 P CA -0.252 62.891 63.100 0.071 0.000 0.791 47 P CB 0.667 32.396 31.700 0.049 0.000 0.978 48 T N -1.878 112.709 114.554 0.056 0.000 2.777 48 T HA 0.010 4.360 4.350 -0.001 0.000 0.266 48 T C 1.338 176.066 174.700 0.048 0.000 1.040 48 T CA 1.052 63.182 62.100 0.050 0.000 1.141 48 T CB -1.079 67.815 68.868 0.043 0.000 0.868 48 T HN 0.563 nan 8.240 nan 0.000 0.444 49 G N 1.572 110.398 108.800 0.044 0.000 2.509 49 G HA2 0.453 4.413 3.960 -0.001 0.000 0.269 49 G HA3 0.453 4.413 3.960 -0.001 0.000 0.269 49 G C -0.098 174.835 174.900 0.055 0.000 1.416 49 G CA -0.195 44.931 45.100 0.044 0.000 1.052 49 G HN 0.572 nan 8.290 nan 0.000 0.542 50 T N 0.440 115.027 114.554 0.056 0.000 2.814 50 T HA 0.468 4.817 4.350 -0.001 0.000 0.297 50 T C -2.160 172.574 174.700 0.057 0.000 0.956 50 T CA -1.213 60.932 62.100 0.075 0.000 1.123 50 T CB 1.179 70.089 68.868 0.070 0.000 0.902 50 T HN 0.326 nan 8.240 nan 0.000 0.528 51 P HA 0.256 nan 4.420 nan 0.000 0.271 51 P C 0.295 177.613 177.300 0.029 0.000 1.218 51 P CA -0.576 62.530 63.100 0.010 0.000 0.780 51 P CB 1.054 32.710 31.700 -0.072 0.000 0.901 52 K N 0.568 120.984 120.400 0.027 0.000 2.243 52 K HA 0.303 4.623 4.320 -0.001 0.000 0.201 52 K C 0.800 177.444 176.600 0.072 0.000 1.051 52 K CA 0.668 56.980 56.287 0.041 0.000 0.970 52 K CB 0.228 32.744 32.500 0.026 0.000 0.755 52 K HN 0.617 nan 8.250 nan 0.000 0.465 53 A N 0.287 123.153 122.820 0.077 0.000 2.586 53 A HA 0.561 4.881 4.320 -0.001 0.000 0.290 53 A C -1.738 175.925 177.584 0.131 0.000 1.086 53 A CA -0.866 51.262 52.037 0.151 0.000 0.665 53 A CB 0.801 19.992 19.000 0.318 0.000 1.279 53 A HN 0.029 nan 8.150 nan 0.000 0.423 54 L N 0.654 122.007 121.223 0.215 0.000 2.334 54 L HA 0.766 5.106 4.340 -0.001 0.000 0.272 54 L C -0.515 176.605 176.870 0.417 0.000 1.020 54 L CA -0.632 54.376 54.840 0.280 0.000 0.812 54 L CB 1.791 44.030 42.059 0.300 0.000 1.264 54 L HN 0.687 nan 8.230 nan 0.000 0.439 55 I N 1.629 122.433 120.570 0.390 0.000 2.548 55 I HA 0.320 4.490 4.170 -0.001 0.000 0.287 55 I C -1.415 174.640 176.117 -0.104 0.000 1.103 55 I CA -0.474 60.954 61.300 0.213 0.000 1.049 55 I CB 1.800 39.852 38.000 0.086 0.000 1.232 55 I HN 0.423 nan 8.210 nan 0.000 0.429 56 F N 8.252 127.922 119.950 -0.467 0.000 2.420 56 F HA 0.526 5.053 4.527 -0.001 0.000 0.352 56 F C -0.770 174.712 175.800 -0.531 0.000 1.108 56 F CA -0.143 57.301 58.000 -0.928 0.000 1.162 56 F CB 1.154 39.624 39.000 -0.883 0.000 1.118 56 F HN 0.116 nan 8.300 nan 0.000 0.510 57 V N 5.609 124.727 119.914 -1.327 0.000 2.370 57 V HA 0.275 4.395 4.120 -0.001 0.000 0.279 57 V C -0.251 175.120 176.094 -1.205 0.000 1.029 57 V CA -0.534 61.168 62.300 -0.998 0.000 0.870 57 V CB 1.290 32.634 31.823 -0.799 0.000 0.984 57 V HN 0.781 nan 8.190 nan 0.000 0.451 58 S N 4.170 119.476 115.700 -0.657 0.000 2.532 58 S HA 0.442 4.912 4.470 -0.001 0.000 0.318 58 S C -0.154 174.239 174.600 -0.345 0.000 1.083 58 S CA -0.777 57.241 58.200 -0.303 0.000 1.131 58 S CB -0.174 63.037 63.200 0.018 0.000 0.973 58 S HN 0.982 nan 8.310 nan 0.000 0.468 59 H N 2.572 121.432 119.070 -0.349 0.000 2.598 59 H HA 0.714 5.270 4.556 -0.001 0.000 0.371 59 H C 0.862 176.227 175.328 0.062 0.000 1.468 59 H CA 0.031 55.977 56.048 -0.171 0.000 1.454 59 H CB -0.101 29.622 29.762 -0.064 0.000 1.579 59 H HN 0.539 nan 8.280 nan 0.000 0.611 60 G N -1.297 107.736 108.800 0.389 0.000 2.557 60 G HA2 0.511 4.471 3.960 -0.001 0.000 0.302 60 G HA3 0.511 4.471 3.960 -0.001 0.000 0.302 60 G C -0.620 174.477 174.900 0.327 0.000 1.311 60 G CA -0.787 44.452 45.100 0.231 0.000 1.030 60 G HN 0.962 nan 8.290 nan 0.000 0.509 61 A N -1.417 121.570 122.820 0.278 0.000 2.511 61 A HA 0.493 4.812 4.320 -0.001 0.000 0.242 61 A C 1.680 179.570 177.584 0.509 0.000 1.069 61 A CA 1.276 53.586 52.037 0.455 0.000 0.763 61 A CB -0.478 18.802 19.000 0.468 0.000 1.001 61 A HN 2.552 nan 8.150 nan 0.000 0.498 62 G N 1.378 110.571 108.800 0.655 0.000 2.220 62 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.269 62 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.269 62 G C 0.263 175.400 174.900 0.395 0.000 0.977 62 G CA 1.274 46.614 45.100 0.399 0.000 0.634 62 G HN 1.312 nan 8.290 nan 0.000 0.539 63 E N -0.478 119.986 120.200 0.440 0.000 3.032 63 E HA 0.762 5.112 4.350 -0.001 0.000 0.229 63 E C 0.255 176.828 176.600 -0.045 0.000 0.857 63 E CA -0.420 56.130 56.400 0.249 0.000 1.257 63 E CB 0.629 30.479 29.700 0.250 0.000 1.676 63 E HN 1.021 nan 8.360 nan 0.000 0.480 64 H N -3.279 115.575 119.070 -0.361 0.000 2.967 64 H HA 0.295 4.850 4.556 -0.000 0.000 0.318 64 H C -0.046 175.179 175.328 -0.172 0.000 1.375 64 H CA -0.302 55.373 56.048 -0.623 0.000 1.132 64 H CB 1.091 30.733 29.762 -0.200 0.000 1.848 64 H HN 0.421 nan 8.280 nan 0.000 0.524 65 S N -0.481 115.247 115.700 0.047 0.000 2.447 65 S HA -0.075 4.395 4.470 -0.001 0.000 0.233 65 S C 1.980 176.775 174.600 0.324 0.000 1.006 65 S CA 0.744 59.087 58.200 0.238 0.000 0.957 65 S CB -0.850 62.500 63.200 0.249 0.000 0.773 65 S HN 0.846 nan 8.310 nan 0.000 0.507 66 G N 1.601 110.552 108.800 0.251 0.000 2.471 66 G HA2 -0.092 3.868 3.960 -0.001 0.000 0.219 66 G HA3 -0.092 3.868 3.960 -0.001 0.000 0.219 66 G C 1.617 176.547 174.900 0.049 0.000 1.125 66 G CA 0.056 45.315 45.100 0.264 0.000 0.775 66 G HN 0.513 nan 8.290 nan 0.000 0.548 67 R N -0.866 119.483 120.500 -0.253 0.000 2.280 67 R HA 0.010 4.349 4.340 -0.001 0.000 0.207 67 R C 0.847 176.900 176.300 -0.412 0.000 1.043 67 R CA 0.490 56.402 56.100 -0.314 0.000 1.006 67 R CB -0.118 29.934 30.300 -0.414 0.000 0.885 67 R HN 0.527 nan 8.270 nan 0.000 0.467 68 Y N -0.343 119.939 120.300 -0.031 0.000 2.493 68 Y HA 0.039 4.589 4.550 -0.001 0.000 0.275 68 Y C 1.837 177.640 175.900 -0.161 0.000 1.183 68 Y CA -0.248 57.780 58.100 -0.120 0.000 1.258 68 Y CB 0.230 38.548 38.460 -0.236 0.000 1.108 68 Y HN -0.018 nan 8.280 nan 0.000 0.521 69 E N 1.202 121.453 120.200 0.085 0.000 2.070 69 E HA -0.220 4.130 4.350 -0.001 0.000 0.197 69 E C 1.720 178.322 176.600 0.003 0.000 1.004 69 E CA 1.978 58.470 56.400 0.154 0.000 0.805 69 E CB 0.131 29.974 29.700 0.239 0.000 0.744 69 E HN 0.293 nan 8.360 nan 0.000 0.451 70 E N -0.274 119.957 120.200 0.052 0.000 2.072 70 E HA -0.115 4.234 4.350 -0.001 0.000 0.190 70 E C 2.031 178.719 176.600 0.147 0.000 0.982 70 E CA 0.438 56.925 56.400 0.145 0.000 0.803 70 E CB -0.352 29.482 29.700 0.224 0.000 0.755 70 E HN 0.243 nan 8.360 nan 0.000 0.453 71 L N 1.082 122.263 121.223 -0.070 0.000 2.046 71 L HA -0.062 4.278 4.340 -0.001 0.000 0.208 71 L C 2.267 178.883 176.870 -0.423 0.000 1.077 71 L CA 1.746 56.306 54.840 -0.466 0.000 0.747 71 L CB -1.321 40.424 42.059 -0.524 0.000 0.896 71 L HN 0.026 nan 8.230 nan 0.000 0.432 72 A N -0.813 121.665 122.820 -0.570 0.000 1.933 72 A HA -0.151 4.169 4.320 -0.001 0.000 0.218 72 A C 1.792 179.008 177.584 -0.613 0.000 1.175 72 A CA 0.694 52.179 52.037 -0.920 0.000 0.628 72 A CB -0.366 17.301 19.000 -2.222 0.000 0.814 72 A HN 0.358 nan 8.150 nan 0.000 0.444 78 L N 1.339 122.547 121.223 -0.026 0.000 2.629 78 L HA 0.281 4.620 4.340 -0.001 0.000 0.230 78 L C 0.306 177.158 176.870 -0.031 0.000 1.151 78 L CA 0.078 54.895 54.840 -0.037 0.000 0.924 78 L CB 0.005 42.022 42.059 -0.070 0.000 1.137 78 L HN 0.051 nan 8.230 nan 0.000 0.457 79 D N 0.282 120.674 120.400 -0.012 0.000 2.907 79 D HA -0.146 4.493 4.640 -0.001 0.000 0.226 79 D C -0.344 175.953 176.300 -0.005 0.000 1.141 79 D CA 0.697 54.697 54.000 0.000 0.000 0.779 79 D CB -1.061 39.742 40.800 0.005 0.000 1.095 79 D HN 0.152 nan 8.370 nan 0.000 0.430 80 L N 0.437 121.652 121.223 -0.014 0.000 2.334 80 L HA 0.477 4.816 4.340 -0.001 0.000 0.275 80 L C 0.510 177.394 176.870 0.023 0.000 1.036 80 L CA -0.534 54.302 54.840 -0.005 0.000 0.807 80 L CB 1.571 43.608 42.059 -0.038 0.000 1.231 80 L HN 0.090 nan 8.230 nan 0.000 0.438 81 L N 3.576 124.813 121.223 0.024 0.000 2.260 81 L HA 0.483 4.822 4.340 -0.001 0.000 0.289 81 L C -0.884 176.108 176.870 0.203 0.000 1.057 81 L CA -0.530 54.342 54.840 0.053 0.000 0.811 81 L CB 0.896 42.862 42.059 -0.155 0.000 1.184 81 L HN 0.318 nan 8.230 nan 0.000 0.429 82 V N 6.048 126.126 119.914 0.273 0.000 2.439 82 V HA 0.454 4.574 4.120 -0.001 0.000 0.282 82 V C -0.192 176.241 176.094 0.565 0.000 1.039 82 V CA -0.391 62.084 62.300 0.292 0.000 0.913 82 V CB 1.064 32.907 31.823 0.034 0.000 0.983 82 V HN 0.649 nan 8.190 nan 0.000 0.460 83 F N 2.143 122.168 119.950 0.125 0.000 2.613 83 F HA 1.014 5.540 4.527 -0.000 0.000 0.310 83 F C -0.350 175.266 175.800 -0.307 0.000 1.085 83 F CA -0.874 57.111 58.000 -0.024 0.000 0.945 83 F CB 1.904 40.912 39.000 0.013 0.000 1.298 83 F HN 0.698 nan 8.300 nan 0.000 0.455 84 A N 1.404 124.003 122.820 -0.368 0.000 2.599 84 A HA 0.765 5.084 4.320 -0.001 0.000 0.290 84 A C -1.817 175.696 177.584 -0.118 0.000 1.101 84 A CA -0.623 51.022 52.037 -0.653 0.000 0.674 84 A CB 1.616 20.389 19.000 -0.379 0.000 1.277 84 A HN 1.288 nan 8.150 nan 0.000 0.419 85 H N -0.165 118.933 119.070 0.046 0.000 2.980 85 H HA 0.568 5.124 4.556 -0.001 0.000 0.367 85 H C -1.782 173.631 175.328 0.140 0.000 1.206 85 H CA -0.870 55.274 56.048 0.160 0.000 1.126 85 H CB 1.309 31.239 29.762 0.280 0.000 1.838 85 H HN 0.469 nan 8.280 nan 0.000 0.552 86 D N 2.280 122.952 120.400 0.454 0.000 2.371 86 D HA 0.078 4.718 4.640 -0.001 0.000 0.256 86 D C 0.530 177.150 176.300 0.533 0.000 1.193 86 D CA 0.132 54.426 54.000 0.490 0.000 0.881 86 D CB 0.369 41.444 40.800 0.459 0.000 1.143 86 D HN 0.364 nan 8.370 nan 0.000 0.473 87 H N 0.484 119.903 119.070 0.580 0.000 2.836 87 H HA 0.021 4.577 4.556 -0.001 0.000 0.368 87 H C 0.540 176.183 175.328 0.525 0.000 1.164 87 H CA -0.216 56.058 56.048 0.377 0.000 1.425 87 H CB 0.398 30.011 29.762 -0.249 0.000 1.414 87 H HN 0.075 nan 8.280 nan 0.000 0.614 88 V N 1.124 121.429 119.914 0.652 0.000 2.720 88 V HA 0.020 4.140 4.120 -0.001 0.000 0.307 88 V C 1.515 177.934 176.094 0.541 0.000 1.071 88 V CA 1.650 64.231 62.300 0.468 0.000 1.199 88 V CB 0.469 32.467 31.823 0.292 0.000 0.900 88 V HN 1.152 nan 8.190 nan 0.000 0.494 89 G N 3.446 112.423 108.800 0.295 0.000 2.162 89 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.260 89 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.260 89 G C -0.123 174.718 174.900 -0.098 0.000 0.976 89 G CA 0.488 45.644 45.100 0.093 0.000 0.655 89 G HN 0.927 nan 8.290 nan 0.000 0.533 90 H N -1.454 117.737 119.070 0.203 0.000 2.865 90 H HA 0.594 5.149 4.556 -0.001 0.000 0.372 90 H C 1.135 176.536 175.328 0.121 0.000 1.173 90 H CA 0.625 56.783 56.048 0.185 0.000 1.147 90 H CB 1.322 31.300 29.762 0.360 0.000 1.805 90 H HN 1.035 nan 8.280 nan 0.000 0.553 91 G N 0.853 109.729 108.800 0.127 0.000 2.685 91 G HA2 -0.396 3.564 3.960 -0.001 0.000 0.329 91 G HA3 -0.396 3.564 3.960 -0.001 0.000 0.329 91 G C 0.628 175.474 174.900 -0.092 0.000 1.271 91 G CA 1.025 46.099 45.100 -0.043 0.000 1.003 91 G HN 0.690 nan 8.290 nan 0.000 0.549 92 Q N 0.566 120.296 119.800 -0.117 0.000 2.246 92 Q HA 0.378 4.718 4.340 -0.001 0.000 0.202 92 Q C 0.830 176.873 176.000 0.072 0.000 0.883 92 Q CA 0.179 55.882 55.803 -0.166 0.000 0.952 92 Q CB 0.529 28.904 28.738 -0.605 0.000 1.078 92 Q HN 0.345 nan 8.270 nan 0.000 0.493 93 S N 0.836 116.646 115.700 0.184 0.000 2.652 93 S HA 0.160 4.630 4.470 -0.001 0.000 0.270 93 S C 0.184 174.881 174.600 0.163 0.000 1.243 93 S CA -0.567 57.778 58.200 0.241 0.000 0.999 93 S CB 1.170 64.558 63.200 0.313 0.000 0.973 93 S HN 0.185 nan 8.310 nan 0.000 0.544 94 E N -0.029 120.273 120.200 0.169 0.000 2.369 94 E HA 0.517 4.867 4.350 -0.001 0.000 0.255 94 E C 0.301 176.969 176.600 0.114 0.000 1.172 94 E CA -0.003 56.469 56.400 0.121 0.000 0.932 94 E CB 0.550 30.337 29.700 0.144 0.000 1.040 94 E HN 0.840 nan 8.360 nan 0.000 0.454 95 G N 1.136 109.979 108.800 0.073 0.000 2.525 95 G HA2 -0.158 3.802 3.960 -0.001 0.000 0.685 95 G HA3 -0.158 3.802 3.960 -0.001 0.000 0.685 95 G C -0.815 174.095 174.900 0.016 0.000 1.285 95 G CA -0.652 44.482 45.100 0.056 0.000 0.849 95 G HN 0.581 nan 8.290 nan 0.000 0.653 96 E N 0.622 120.821 120.200 -0.000 0.000 2.442 96 E HA 0.265 4.615 4.350 -0.001 0.000 0.262 96 E C 0.972 177.529 176.600 -0.073 0.000 1.004 96 E CA -0.372 56.010 56.400 -0.030 0.000 0.928 96 E CB 0.449 30.136 29.700 -0.021 0.000 0.937 96 E HN 0.444 nan 8.360 nan 0.000 0.446 100 V N 2.410 122.480 119.914 0.260 0.000 2.969 100 V HA 0.602 4.722 4.120 -0.001 0.000 0.304 100 V C 1.249 177.372 176.094 0.048 0.000 1.192 100 V CA 0.534 62.880 62.300 0.078 0.000 0.962 100 V CB 2.602 34.329 31.823 -0.161 0.000 1.045 100 V HN 1.893 nan 8.190 nan 0.000 0.428 101 S N 3.496 119.188 115.700 -0.014 0.000 2.382 101 S HA -0.030 4.439 4.470 -0.001 0.000 0.228 101 S C 0.436 175.038 174.600 0.003 0.000 1.027 101 S CA 1.437 59.639 58.200 0.004 0.000 0.991 101 S CB -0.104 63.092 63.200 -0.007 0.000 0.823 101 S HN 0.946 nan 8.310 nan 0.000 0.469 102 D N -1.736 118.641 120.400 -0.039 0.000 2.803 102 D HA 0.353 4.993 4.640 -0.001 0.000 0.218 102 D C -0.081 176.183 176.300 -0.061 0.000 1.245 102 D CA -0.744 53.258 54.000 0.003 0.000 0.821 102 D CB 0.463 41.284 40.800 0.035 0.000 1.626 102 D HN -0.094 nan 8.370 nan 0.000 0.487 103 F N 2.266 122.150 119.950 -0.111 0.000 2.236 103 F HA -0.123 4.404 4.527 -0.000 0.000 0.302 103 F C 1.862 177.609 175.800 -0.089 0.000 1.073 103 F CA 1.880 59.810 58.000 -0.116 0.000 1.336 103 F CB -0.107 38.888 39.000 -0.009 0.000 1.040 103 F HN 0.680 nan 8.300 nan 0.000 0.507 104 H N -0.873 118.208 119.070 0.017 0.000 2.489 104 H HA -0.101 4.455 4.556 -0.001 0.000 0.293 104 H C 2.104 177.366 175.328 -0.110 0.000 1.066 104 H CA 1.481 57.525 56.048 -0.007 0.000 1.305 104 H CB -0.255 29.523 29.762 0.026 0.000 1.386 104 H HN 0.143 nan 8.280 nan 0.000 0.551 105 V N 0.149 119.904 119.914 -0.265 0.000 2.324 105 V HA -0.315 3.805 4.120 -0.001 0.000 0.250 105 V C 1.937 177.867 176.094 -0.275 0.000 1.060 105 V CA 1.977 64.108 62.300 -0.282 0.000 1.042 105 V CB -0.726 30.901 31.823 -0.327 0.000 0.650 105 V HN 0.394 nan 8.190 nan 0.000 0.450 106 F N -0.224 119.528 119.950 -0.330 0.000 2.102 106 F HA -0.144 4.383 4.527 -0.001 0.000 0.298 106 F C 2.344 177.961 175.800 -0.305 0.000 1.105 106 F CA 1.300 59.087 58.000 -0.354 0.000 1.239 106 F CB -1.453 37.104 39.000 -0.739 0.000 0.991 106 F HN -0.031 nan 8.300 nan 0.000 0.474 107 V N 0.300 120.071 119.914 -0.239 0.000 2.295 107 V HA -0.278 3.841 4.120 -0.001 0.000 0.246 107 V C 2.604 178.543 176.094 -0.260 0.000 1.049 107 V CA 2.073 64.213 62.300 -0.266 0.000 1.024 107 V CB -0.730 30.894 31.823 -0.333 0.000 0.648 107 V HN 0.255 nan 8.190 nan 0.000 0.447 108 R N 0.210 120.465 120.500 -0.410 0.000 2.096 108 R HA -0.227 4.112 4.340 -0.001 0.000 0.240 108 R C 1.976 178.243 176.300 -0.055 0.000 1.139 108 R CA 2.370 58.364 56.100 -0.176 0.000 0.952 108 R CB -0.415 29.809 30.300 -0.126 0.000 0.854 108 R HN 0.537 nan 8.270 nan 0.000 0.436 109 D N -0.210 120.174 120.400 -0.026 0.000 2.149 109 D HA -0.088 4.552 4.640 -0.001 0.000 0.201 109 D C 2.000 178.382 176.300 0.135 0.000 0.972 109 D CA 0.839 54.857 54.000 0.030 0.000 0.835 109 D CB -0.147 40.673 40.800 0.035 0.000 0.966 109 D HN 0.095 nan 8.370 nan 0.000 0.476 110 V N 1.218 121.194 119.914 0.104 0.000 2.287 110 V HA -0.220 3.900 4.120 -0.001 0.000 0.248 110 V C 2.612 178.656 176.094 -0.084 0.000 1.053 110 V CA 1.197 63.393 62.300 -0.174 0.000 1.027 110 V CB -0.499 31.059 31.823 -0.443 0.000 0.646 110 V HN 0.203 nan 8.190 nan 0.000 0.447 111 L N -0.350 120.869 121.223 -0.006 0.000 2.131 111 L HA -0.239 4.100 4.340 -0.001 0.000 0.210 111 L C 2.628 179.565 176.870 0.111 0.000 1.092 111 L CA 1.764 56.651 54.840 0.078 0.000 0.759 111 L CB -0.567 41.530 42.059 0.065 0.000 0.903 111 L HN 0.446 nan 8.230 nan 0.000 0.435 112 Q N -0.323 119.535 119.800 0.097 0.000 2.050 112 Q HA -0.275 4.064 4.340 -0.001 0.000 0.202 112 Q C 2.204 178.324 176.000 0.200 0.000 0.980 112 Q CA 1.885 57.750 55.803 0.102 0.000 0.840 112 Q CB -0.129 28.634 28.738 0.043 0.000 0.898 112 Q HN 0.600 nan 8.270 nan 0.000 0.424 113 H N -0.958 118.209 119.070 0.161 0.000 2.357 113 H HA -0.092 4.464 4.556 -0.001 0.000 0.301 113 H C 2.091 177.647 175.328 0.379 0.000 1.082 113 H CA 1.146 57.378 56.048 0.306 0.000 1.342 113 H CB 0.341 30.411 29.762 0.512 0.000 1.389 113 H HN 0.132 nan 8.280 nan 0.000 0.511 114 V N 1.074 121.272 119.914 0.473 0.000 2.287 114 V HA -0.273 3.847 4.120 -0.001 0.000 0.248 114 V C 1.856 178.125 176.094 0.291 0.000 1.053 114 V CA 2.155 64.733 62.300 0.462 0.000 1.027 114 V CB -0.381 31.695 31.823 0.421 0.000 0.646 114 V HN 0.533 nan 8.190 nan 0.000 0.447 115 D N -0.131 120.400 120.400 0.219 0.000 2.123 115 D HA -0.078 4.562 4.640 -0.001 0.000 0.196 115 D C 1.687 178.059 176.300 0.120 0.000 0.992 115 D CA 1.222 55.307 54.000 0.142 0.000 0.833 115 D CB -0.283 40.572 40.800 0.091 0.000 0.954 115 D HN 0.438 nan 8.370 nan 0.000 0.455 119 K N 1.427 121.852 120.400 0.041 0.000 2.057 119 K HA -0.148 4.171 4.320 -0.001 0.000 0.206 119 K C 0.737 177.303 176.600 -0.056 0.000 1.050 119 K CA 2.046 58.333 56.287 -0.000 0.000 0.935 119 K CB 0.195 32.696 32.500 0.001 0.000 0.715 119 K HN 0.046 nan 8.250 nan 0.000 0.439 120 D N -0.572 119.776 120.400 -0.086 0.000 2.277 120 D HA -0.088 4.552 4.640 -0.001 0.000 0.208 120 D C -0.122 175.838 176.300 -0.566 0.000 0.962 120 D CA 0.995 54.818 54.000 -0.296 0.000 0.865 120 D CB 0.181 40.800 40.800 -0.302 0.000 0.939 120 D HN 0.290 nan 8.370 nan 0.000 0.510 121 Y N 0.363 120.639 120.300 -0.039 0.000 2.511 121 Y HA 0.252 4.802 4.550 -0.001 0.000 0.356 121 Y C -2.204 173.686 175.900 -0.017 0.000 1.002 121 Y CA -2.162 55.922 58.100 -0.027 0.000 1.127 121 Y CB 1.020 39.464 38.460 -0.027 0.000 1.137 121 Y HN -0.157 nan 8.280 nan 0.000 0.652 122 P HA 0.113 nan 4.420 nan 0.000 0.269 122 P C 1.049 178.373 177.300 0.040 0.000 1.209 122 P CA 1.320 64.439 63.100 0.031 0.000 0.776 122 P CB 1.558 33.258 31.700 -0.001 0.000 0.876 123 G N 1.638 110.453 108.800 0.024 0.000 2.267 123 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.257 123 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.257 123 G C 0.144 175.057 174.900 0.021 0.000 0.998 123 G CA 0.000 45.109 45.100 0.015 0.000 0.620 123 G HN 0.498 nan 8.290 nan 0.000 0.529 124 L N 2.167 123.422 121.223 0.053 0.000 2.416 124 L HA 0.346 4.686 4.340 -0.001 0.000 0.272 124 L C -1.498 175.383 176.870 0.018 0.000 1.161 124 L CA -1.716 53.158 54.840 0.058 0.000 0.845 124 L CB 0.396 42.511 42.059 0.093 0.000 1.119 124 L HN -0.006 nan 8.230 nan 0.000 0.464 125 P HA 0.081 nan 4.420 nan 0.000 0.269 125 P C -0.892 176.413 177.300 0.008 0.000 1.215 125 P CA -0.200 62.864 63.100 -0.059 0.000 0.780 125 P CB 1.043 32.724 31.700 -0.032 0.000 0.898 126 V N 3.893 123.750 119.914 -0.096 0.000 2.487 126 V HA 0.554 4.673 4.120 -0.001 0.000 0.298 126 V C -1.208 174.964 176.094 0.131 0.000 1.028 126 V CA -0.570 61.810 62.300 0.134 0.000 0.860 126 V CB 0.275 32.202 31.823 0.172 0.000 0.991 126 V HN 0.304 nan 8.190 nan 0.000 0.427 127 F N 5.553 125.660 119.950 0.262 0.000 2.541 127 F HA 0.701 5.228 4.527 -0.001 0.000 0.331 127 F C -0.011 175.878 175.800 0.148 0.000 1.057 127 F CA -0.781 57.356 58.000 0.229 0.000 0.975 127 F CB 1.936 41.037 39.000 0.169 0.000 1.246 127 F HN 0.253 nan 8.300 nan 0.000 0.484 128 L N 2.571 123.929 121.223 0.224 0.000 2.362 128 L HA 0.635 4.974 4.340 -0.001 0.000 0.271 128 L C -1.272 175.593 176.870 -0.008 0.000 1.002 128 L CA -0.810 54.042 54.840 0.021 0.000 0.818 128 L CB 2.265 44.210 42.059 -0.189 0.000 1.298 128 L HN 0.467 nan 8.230 nan 0.000 0.420 129 L N 1.779 122.938 121.223 -0.108 0.000 2.409 129 L HA 0.907 5.247 4.340 -0.001 0.000 0.272 129 L C -0.565 176.166 176.870 -0.230 0.000 0.980 129 L CA -0.023 54.708 54.840 -0.182 0.000 0.826 129 L CB 1.845 43.753 42.059 -0.252 0.000 1.268 129 L HN 0.658 nan 8.230 nan 0.000 0.407 130 G N 1.414 110.103 108.800 -0.185 0.000 2.682 130 G HA2 0.481 4.441 3.960 -0.001 0.000 0.300 130 G HA3 0.481 4.441 3.960 -0.001 0.000 0.300 130 G C -2.296 172.561 174.900 -0.072 0.000 1.391 130 G CA -0.447 44.559 45.100 -0.156 0.000 0.990 130 G HN 0.752 nan 8.290 nan 0.000 0.501 131 H N 1.181 120.175 119.070 -0.126 0.000 2.495 131 H HA 0.742 5.298 4.556 -0.001 0.000 0.348 131 H C 0.389 175.734 175.328 0.028 0.000 1.113 131 H CA 0.502 56.528 56.048 -0.037 0.000 1.195 131 H CB 1.656 31.467 29.762 0.082 0.000 1.521 131 H HN 0.947 nan 8.280 nan 0.000 0.509 135 G N 1.445 110.190 108.800 -0.092 0.000 2.396 135 G HA2 0.258 4.217 3.960 -0.001 0.000 0.214 135 G HA3 0.258 4.217 3.960 -0.001 0.000 0.214 135 G C 1.945 176.794 174.900 -0.086 0.000 1.166 135 G CA 1.666 46.708 45.100 -0.096 0.000 0.793 135 G HN 0.910 nan 8.290 nan 0.000 0.533 136 A N 0.850 123.639 122.820 -0.052 0.000 1.902 136 A HA 0.053 4.372 4.320 -0.001 0.000 0.217 136 A C 2.374 179.992 177.584 0.057 0.000 1.181 136 A CA 1.218 53.241 52.037 -0.023 0.000 0.623 136 A CB -0.360 18.613 19.000 -0.046 0.000 0.818 136 A HN 0.366 nan 8.150 nan 0.000 0.443 137 I N -0.259 120.353 120.570 0.069 0.000 2.226 137 I HA -0.276 3.893 4.170 -0.001 0.000 0.245 137 I C 2.950 179.027 176.117 -0.066 0.000 1.100 137 I CA 1.065 62.370 61.300 0.008 0.000 1.374 137 I CB -0.303 37.579 38.000 -0.197 0.000 1.057 137 I HN 0.353 nan 8.210 nan 0.000 0.413 138 A N 0.917 123.676 122.820 -0.102 0.000 1.902 138 A HA -0.156 4.164 4.320 -0.001 0.000 0.217 138 A C 2.298 179.781 177.584 -0.169 0.000 1.181 138 A CA 1.411 53.351 52.037 -0.161 0.000 0.623 138 A CB -0.779 18.130 19.000 -0.153 0.000 0.818 138 A HN 0.363 nan 8.150 nan 0.000 0.443 139 I N -0.258 120.235 120.570 -0.128 0.000 2.163 139 I HA -0.279 3.890 4.170 -0.001 0.000 0.243 139 I C 2.339 178.419 176.117 -0.062 0.000 1.085 139 I CA 1.302 62.531 61.300 -0.119 0.000 1.347 139 I CB -0.319 37.605 38.000 -0.127 0.000 1.044 139 I HN 0.291 nan 8.210 nan 0.000 0.408 140 L N -0.280 120.932 121.223 -0.019 0.000 2.141 140 L HA -0.172 4.168 4.340 -0.001 0.000 0.209 140 L C 2.582 179.470 176.870 0.029 0.000 1.094 140 L CA 1.275 56.136 54.840 0.036 0.000 0.763 140 L CB -0.993 41.133 42.059 0.113 0.000 0.908 140 L HN 0.266 nan 8.230 nan 0.000 0.437 141 T N 0.159 114.689 114.554 -0.040 0.000 2.674 141 T HA -0.181 4.168 4.350 -0.001 0.000 0.265 141 T C 2.053 176.756 174.700 0.005 0.000 1.039 141 T CA 1.488 63.551 62.100 -0.061 0.000 1.150 141 T CB -0.254 68.484 68.868 -0.217 0.000 0.864 141 T HN 0.445 nan 8.240 nan 0.000 0.427 142 A N 1.277 124.031 122.820 -0.110 0.000 1.933 142 A HA 0.198 4.518 4.320 -0.001 0.000 0.218 142 A C 2.585 180.258 177.584 0.148 0.000 1.175 142 A CA 1.744 53.818 52.037 0.061 0.000 0.628 142 A CB -0.955 18.027 19.000 -0.030 0.000 0.814 142 A HN 0.509 nan 8.150 nan 0.000 0.444 143 A N -0.436 122.429 122.820 0.075 0.000 1.968 143 A HA -0.111 4.209 4.320 -0.001 0.000 0.217 143 A C 1.952 179.591 177.584 0.091 0.000 1.169 143 A CA 1.631 53.713 52.037 0.075 0.000 0.638 143 A CB -0.410 18.616 19.000 0.043 0.000 0.812 143 A HN 0.652 nan 8.150 nan 0.000 0.446 144 E N -0.388 119.877 120.200 0.108 0.000 2.274 144 E HA -0.072 4.278 4.350 -0.001 0.000 0.194 144 E C 0.380 177.037 176.600 0.096 0.000 0.996 144 E CA 0.370 56.833 56.400 0.105 0.000 0.840 144 E CB 0.103 29.883 29.700 0.134 0.000 0.772 144 E HN 0.374 nan 8.360 nan 0.000 0.491 145 R N 1.635 122.222 120.500 0.146 0.000 2.651 145 R HA 0.265 4.605 4.340 -0.001 0.000 0.282 145 R C -2.600 173.790 176.300 0.149 0.000 1.565 145 R CA -1.782 54.370 56.100 0.087 0.000 1.661 145 R CB 1.123 31.404 30.300 -0.032 0.000 1.189 145 R HN 0.112 nan 8.270 nan 0.000 0.621 146 P HA -0.015 nan 4.420 nan 0.000 0.265 146 P C 0.937 178.300 177.300 0.105 0.000 1.193 146 P CA 0.924 64.094 63.100 0.116 0.000 0.765 146 P CB 0.791 32.538 31.700 0.079 0.000 0.823 147 G N 1.893 110.762 108.800 0.114 0.000 2.179 147 G HA2 -0.344 3.616 3.960 -0.001 0.000 0.260 147 G HA3 -0.344 3.616 3.960 -0.001 0.000 0.260 147 G C 0.967 175.903 174.900 0.060 0.000 0.977 147 G CA 0.824 45.969 45.100 0.076 0.000 0.641 147 G HN 0.687 nan 8.290 nan 0.000 0.533 148 H N -0.662 118.367 119.070 -0.069 0.000 2.431 148 H HA 0.464 5.020 4.556 -0.001 0.000 0.295 148 H C 0.896 175.987 175.328 -0.394 0.000 1.038 148 H CA 0.659 56.547 56.048 -0.267 0.000 1.360 148 H CB 0.012 29.535 29.762 -0.398 0.000 1.433 148 H HN 0.341 nan 8.280 nan 0.000 0.536 149 F N -0.561 119.376 119.950 -0.021 0.000 2.385 149 F HA 0.402 4.929 4.527 -0.001 0.000 0.336 149 F C 1.359 177.026 175.800 -0.221 0.000 1.100 149 F CA -0.054 57.864 58.000 -0.136 0.000 1.116 149 F CB 1.358 40.350 39.000 -0.013 0.000 1.166 149 F HN 0.131 nan 8.300 nan 0.000 0.511 150 A N 1.974 124.607 122.820 -0.312 0.000 2.119 150 A HA 0.518 4.838 4.320 -0.001 0.000 0.216 150 A C 0.979 178.322 177.584 -0.401 0.000 1.152 150 A CA 1.078 52.803 52.037 -0.520 0.000 0.708 150 A CB -0.658 17.751 19.000 -0.985 0.000 0.805 150 A HN 0.984 nan 8.150 nan 0.000 0.460 154 L N 5.560 126.680 121.223 -0.170 0.000 2.333 154 L HA 0.677 5.017 4.340 -0.001 0.000 0.280 154 L C -0.766 176.055 176.870 -0.082 0.000 1.004 154 L CA -0.512 54.254 54.840 -0.124 0.000 0.820 154 L CB 2.000 43.974 42.059 -0.142 0.000 1.247 154 L HN 0.504 nan 8.230 nan 0.000 0.416 155 I N 2.586 123.137 120.570 -0.033 0.000 2.355 155 I HA 0.143 4.313 4.170 -0.001 0.000 0.288 155 I C 0.424 176.624 176.117 0.138 0.000 0.999 155 I CA -0.545 60.778 61.300 0.037 0.000 1.163 155 I CB 1.703 39.699 38.000 -0.007 0.000 1.316 155 I HN 0.779 nan 8.210 nan 0.000 0.454 156 S N 5.173 120.925 115.700 0.087 0.000 3.229 156 S HA -0.116 4.353 4.470 -0.001 0.000 0.319 156 S C -2.077 172.559 174.600 0.060 0.000 0.897 156 S CA -0.593 57.661 58.200 0.090 0.000 1.333 156 S CB -1.837 61.437 63.200 0.123 0.000 0.914 156 S HN 0.525 nan 8.310 nan 0.000 0.498 157 P HA 0.306 nan 4.420 nan 0.000 0.272 157 P C 0.180 177.464 177.300 -0.027 0.000 1.230 157 P CA -0.760 62.314 63.100 -0.044 0.000 0.788 157 P CB 0.639 32.285 31.700 -0.089 0.000 0.949 158 L N 3.491 124.686 121.223 -0.048 0.000 2.369 158 L HA 0.099 4.439 4.340 -0.001 0.000 0.279 158 L C 0.518 177.336 176.870 -0.087 0.000 1.108 158 L CA 0.539 55.343 54.840 -0.060 0.000 0.852 158 L CB 0.036 42.049 42.059 -0.076 0.000 1.169 158 L HN 0.183 nan 8.230 nan 0.000 0.452 159 V N 4.871 124.738 119.914 -0.078 0.000 3.251 159 V HA 0.230 4.350 4.120 -0.001 0.000 0.239 159 V C -0.123 175.925 176.094 -0.077 0.000 1.332 159 V CA 0.397 62.647 62.300 -0.082 0.000 1.224 159 V CB 0.661 32.445 31.823 -0.066 0.000 1.004 159 V HN 0.669 nan 8.190 nan 0.000 0.464 160 L N -0.976 120.209 121.223 -0.063 0.000 2.354 160 L HA 0.998 5.337 4.340 -0.001 0.000 0.264 160 L C -0.104 176.728 176.870 -0.063 0.000 1.008 160 L CA -1.126 53.680 54.840 -0.057 0.000 0.819 160 L CB 1.027 43.067 42.059 -0.032 0.000 1.339 160 L HN -0.042 nan 8.230 nan 0.000 0.420 161 A N 0.984 123.768 122.820 -0.061 0.000 2.445 161 A HA 0.387 4.707 4.320 -0.001 0.000 0.242 161 A C 0.194 177.753 177.584 -0.042 0.000 1.075 161 A CA -0.351 51.651 52.037 -0.059 0.000 0.777 161 A CB -0.303 18.665 19.000 -0.053 0.000 1.013 161 A HN 0.803 nan 8.150 nan 0.000 0.493 162 N N 1.232 119.908 118.700 -0.040 0.000 2.395 162 N HA 0.124 4.864 4.740 -0.001 0.000 0.246 162 N C -2.549 172.950 175.510 -0.018 0.000 1.246 162 N CA -0.583 52.449 53.050 -0.030 0.000 0.879 162 N CB -0.274 38.195 38.487 -0.029 0.000 1.098 162 N HN 0.321 nan 8.380 nan 0.000 0.444 163 P HA -0.018 nan 4.420 nan 0.000 0.260 163 P C -0.046 177.256 177.300 0.003 0.000 1.185 163 P CA 0.610 63.708 63.100 -0.004 0.000 0.763 163 P CB 0.293 31.991 31.700 -0.003 0.000 0.776 164 E N 0.614 120.819 120.200 0.008 0.000 3.170 164 E HA -0.205 4.145 4.350 -0.001 0.000 0.284 164 E C 0.846 177.463 176.600 0.029 0.000 0.967 164 E CA 1.557 57.969 56.400 0.021 0.000 0.919 164 E CB -2.249 27.467 29.700 0.026 0.000 1.469 164 E HN 0.666 nan 8.360 nan 0.000 0.444 165 S N -1.535 114.172 115.700 0.010 0.000 2.558 165 S HA 0.379 4.849 4.470 -0.001 0.000 0.217 165 S C 1.466 176.061 174.600 -0.008 0.000 0.975 165 S CA 0.371 58.573 58.200 0.003 0.000 0.912 165 S CB 0.634 63.827 63.200 -0.012 0.000 0.776 165 S HN 0.390 nan 8.310 nan 0.000 0.526 166 A N 1.790 124.607 122.820 -0.005 0.000 2.538 166 A HA 0.417 4.737 4.320 -0.001 0.000 0.269 166 A C 0.988 178.573 177.584 0.002 0.000 1.231 166 A CA 0.072 52.100 52.037 -0.014 0.000 0.948 166 A CB -0.616 18.367 19.000 -0.027 0.000 1.110 166 A HN 0.584 nan 8.150 nan 0.000 0.529 167 T N -2.195 112.377 114.554 0.030 0.000 2.795 167 T HA 0.172 4.522 4.350 -0.001 0.000 0.314 167 T C 1.545 176.275 174.700 0.049 0.000 1.069 167 T CA 0.689 62.821 62.100 0.054 0.000 1.071 167 T CB 0.459 69.388 68.868 0.101 0.000 0.988 167 T HN 0.588 nan 8.240 nan 0.000 0.543 168 T N -0.365 114.223 114.554 0.057 0.000 2.759 168 T HA -0.184 4.166 4.350 -0.001 0.000 0.269 168 T C 1.512 176.248 174.700 0.062 0.000 1.042 168 T CA 1.391 63.518 62.100 0.045 0.000 1.140 168 T CB -0.858 68.037 68.868 0.045 0.000 0.864 168 T HN 0.624 nan 8.240 nan 0.000 0.455 169 F N 2.677 122.623 119.950 -0.007 0.000 2.075 169 F HA 0.045 4.572 4.527 -0.001 0.000 0.297 169 F C 2.245 178.042 175.800 -0.005 0.000 1.113 169 F CA 1.253 59.250 58.000 -0.005 0.000 1.218 169 F CB -0.256 38.742 39.000 -0.004 0.000 0.984 169 F HN -0.097 nan 8.300 nan 0.000 0.472 170 K N 0.418 120.724 120.400 -0.157 0.000 2.097 170 K HA -0.081 4.239 4.320 -0.001 0.000 0.206 170 K C 2.262 178.734 176.600 -0.214 0.000 1.049 170 K CA 1.407 57.551 56.287 -0.238 0.000 0.933 170 K CB -0.980 31.502 32.500 -0.030 0.000 0.717 170 K HN 0.292 nan 8.250 nan 0.000 0.442 171 V N 1.573 121.409 119.914 -0.130 0.000 2.358 171 V HA -0.211 3.908 4.120 -0.001 0.000 0.246 171 V C 2.360 178.380 176.094 -0.123 0.000 1.047 171 V CA 1.222 63.463 62.300 -0.100 0.000 1.035 171 V CB -0.414 31.374 31.823 -0.057 0.000 0.658 171 V HN 0.149 nan 8.190 nan 0.000 0.452 172 L N 0.963 122.098 121.223 -0.146 0.000 2.046 172 L HA -0.053 4.287 4.340 -0.001 0.000 0.208 172 L C 2.452 179.207 176.870 -0.191 0.000 1.077 172 L CA 2.355 57.113 54.840 -0.136 0.000 0.747 172 L CB -1.024 40.971 42.059 -0.106 0.000 0.896 172 L HN 0.218 nan 8.230 nan 0.000 0.432 173 A N -0.419 122.190 122.820 -0.351 0.000 1.908 173 A HA -0.143 4.176 4.320 -0.001 0.000 0.218 173 A C 2.447 179.920 177.584 -0.185 0.000 1.181 173 A CA 2.004 53.836 52.037 -0.341 0.000 0.627 173 A CB -1.188 17.461 19.000 -0.586 0.000 0.818 173 A HN 0.588 nan 8.150 nan 0.000 0.445 174 A N -0.391 122.335 122.820 -0.157 0.000 1.898 174 A HA -0.114 4.206 4.320 -0.001 0.000 0.216 174 A C 2.108 179.656 177.584 -0.060 0.000 1.181 174 A CA 1.654 53.639 52.037 -0.086 0.000 0.620 174 A CB -0.377 18.581 19.000 -0.070 0.000 0.819 174 A HN 0.533 nan 8.150 nan 0.000 0.442 175 K N -0.377 119.983 120.400 -0.066 0.000 2.097 175 K HA -0.040 4.280 4.320 -0.001 0.000 0.205 175 K C 1.865 178.443 176.600 -0.037 0.000 1.050 175 K CA 1.251 57.512 56.287 -0.043 0.000 0.938 175 K CB -0.308 32.167 32.500 -0.041 0.000 0.718 175 K HN 0.306 nan 8.250 nan 0.000 0.442 176 V N 1.986 121.869 119.914 -0.051 0.000 2.295 176 V HA -0.235 3.885 4.120 -0.001 0.000 0.246 176 V C 2.251 178.328 176.094 -0.027 0.000 1.049 176 V CA 1.539 63.816 62.300 -0.038 0.000 1.024 176 V CB -0.354 31.440 31.823 -0.049 0.000 0.648 176 V HN 0.287 nan 8.190 nan 0.000 0.447 177 L N 0.371 121.574 121.223 -0.033 0.000 2.079 177 L HA -0.231 4.109 4.340 -0.001 0.000 0.210 177 L C 2.541 179.408 176.870 -0.005 0.000 1.081 177 L CA 1.932 56.762 54.840 -0.017 0.000 0.752 177 L CB -0.766 41.282 42.059 -0.019 0.000 0.896 177 L HN 0.506 nan 8.230 nan 0.000 0.433 178 N N 0.650 119.347 118.700 -0.005 0.000 2.205 178 N HA -0.202 4.537 4.740 -0.001 0.000 0.186 178 N C 1.897 177.411 175.510 0.007 0.000 1.015 178 N CA 1.173 54.227 53.050 0.006 0.000 0.862 178 N CB 0.054 38.544 38.487 0.007 0.000 0.986 178 N HN 0.363 nan 8.380 nan 0.000 0.429 179 L N 0.198 121.422 121.223 0.000 0.000 2.217 179 L HA -0.076 4.263 4.340 -0.001 0.000 0.211 179 L C 2.130 179.002 176.870 0.004 0.000 1.107 179 L CA 0.599 55.440 54.840 0.002 0.000 0.783 179 L CB -0.023 42.035 42.059 -0.002 0.000 0.919 179 L HN 0.047 nan 8.230 nan 0.000 0.442 180 V N -1.074 118.842 119.914 0.003 0.000 2.690 180 V HA 0.033 4.152 4.120 -0.001 0.000 0.240 180 V C 0.950 177.049 176.094 0.008 0.000 1.078 180 V CA 0.588 62.891 62.300 0.005 0.000 1.102 180 V CB 0.454 32.279 31.823 0.003 0.000 0.800 180 V HN 0.192 nan 8.190 nan 0.000 0.479 181 L N 2.111 123.340 121.223 0.009 0.000 2.556 181 L HA 0.314 4.653 4.340 -0.001 0.000 0.243 181 L C -1.706 175.175 176.870 0.019 0.000 1.331 181 L CA -1.056 53.792 54.840 0.013 0.000 0.927 181 L CB 1.713 43.779 42.059 0.012 0.000 1.219 181 L HN 0.171 nan 8.230 nan 0.000 0.490 182 P HA -0.121 nan 4.420 nan 0.000 0.220 182 P C 0.490 177.815 177.300 0.042 0.000 1.148 182 P CA 1.296 64.416 63.100 0.033 0.000 0.803 182 P CB 0.210 31.930 31.700 0.033 0.000 0.782 183 N N -0.784 117.935 118.700 0.032 0.000 2.270 183 N HA 0.084 4.824 4.740 -0.001 0.000 0.198 183 N C 0.316 175.844 175.510 0.030 0.000 1.117 183 N CA -0.462 52.607 53.050 0.031 0.000 0.845 183 N CB -0.232 38.266 38.487 0.019 0.000 0.980 183 N HN 0.044 nan 8.380 nan 0.000 0.486 184 L N 1.239 122.479 121.223 0.029 0.000 2.499 184 L HA 0.098 4.438 4.340 -0.001 0.000 0.273 184 L C 0.397 177.288 176.870 0.036 0.000 1.195 184 L CA 0.204 55.060 54.840 0.027 0.000 0.882 184 L CB 0.691 42.764 42.059 0.022 0.000 1.133 184 L HN -0.099 nan 8.230 nan 0.000 0.483 185 S N 4.812 120.532 115.700 0.033 0.000 2.513 185 S HA 0.306 4.775 4.470 -0.001 0.000 0.276 185 S C 0.873 175.497 174.600 0.040 0.000 1.254 185 S CA -0.642 57.583 58.200 0.041 0.000 1.053 185 S CB 0.309 63.530 63.200 0.035 0.000 0.958 185 S HN 0.681 nan 8.310 nan 0.000 0.491 186 L N 4.670 125.922 121.223 0.049 0.000 2.645 186 L HA 0.309 4.649 4.340 -0.001 0.000 0.235 186 L C 1.255 178.148 176.870 0.039 0.000 1.150 186 L CA 0.224 55.089 54.840 0.042 0.000 0.911 186 L CB -1.343 40.743 42.059 0.046 0.000 1.077 186 L HN 1.014 nan 8.230 nan 0.000 0.438 187 G N 0.944 109.768 108.800 0.040 0.000 2.721 187 G HA2 -0.135 3.825 3.960 -0.001 0.000 0.686 187 G HA3 -0.135 3.825 3.960 -0.001 0.000 0.686 187 G C -2.829 172.099 174.900 0.046 0.000 1.236 187 G CA -1.088 44.034 45.100 0.038 0.000 0.786 187 G HN 0.025 nan 8.290 nan 0.000 0.616 188 P HA 0.558 nan 4.420 nan 0.000 0.276 188 P C 0.275 177.607 177.300 0.053 0.000 1.244 188 P CA -0.653 62.485 63.100 0.063 0.000 0.801 188 P CB 1.168 32.908 31.700 0.067 0.000 1.006 189 I N 1.167 121.772 120.570 0.058 0.000 3.004 189 I HA 0.055 4.225 4.170 -0.001 0.000 0.287 189 I C 0.469 176.604 176.117 0.030 0.000 1.144 189 I CA -0.060 61.258 61.300 0.030 0.000 1.353 189 I CB 0.139 38.145 38.000 0.009 0.000 1.417 189 I HN 0.259 nan 8.210 nan 0.000 0.602 190 D N 3.001 123.404 120.400 0.005 0.000 2.342 190 D HA 0.024 4.663 4.640 -0.001 0.000 0.260 190 D C 1.107 177.404 176.300 -0.005 0.000 1.278 190 D CA 0.559 54.562 54.000 0.005 0.000 0.910 190 D CB 0.671 41.463 40.800 -0.013 0.000 1.079 190 D HN 0.548 nan 8.370 nan 0.000 0.496 191 S N 1.892 117.605 115.700 0.021 0.000 2.442 191 S HA -0.223 4.246 4.470 -0.001 0.000 0.236 191 S C 1.876 176.464 174.600 -0.020 0.000 1.007 191 S CA 0.996 59.185 58.200 -0.017 0.000 0.965 191 S CB -0.494 62.757 63.200 0.085 0.000 0.773 191 S HN 0.452 nan 8.310 nan 0.000 0.504 192 S N 1.859 117.569 115.700 0.018 0.000 2.469 192 S HA -0.052 4.417 4.470 -0.001 0.000 0.238 192 S C 1.750 176.396 174.600 0.077 0.000 0.998 192 S CA 0.702 58.935 58.200 0.055 0.000 0.957 192 S CB -0.933 62.302 63.200 0.059 0.000 0.764 192 S HN 0.937 nan 8.310 nan 0.000 0.514 193 V N -1.088 118.810 119.914 -0.027 0.000 3.461 193 V HA 0.285 4.404 4.120 -0.001 0.000 0.267 193 V C 1.836 177.924 176.094 -0.009 0.000 1.186 193 V CA 0.497 62.707 62.300 -0.150 0.000 1.154 193 V CB -0.966 30.725 31.823 -0.219 0.000 0.802 193 V HN 0.469 nan 8.190 nan 0.000 0.474 194 L N 0.636 121.883 121.223 0.040 0.000 2.027 194 L HA 0.123 4.462 4.340 -0.001 0.000 0.206 194 L C 1.390 178.360 176.870 0.165 0.000 1.074 194 L CA 1.787 56.660 54.840 0.055 0.000 0.745 194 L CB -0.205 41.760 42.059 -0.157 0.000 0.898 194 L HN 0.532 nan 8.230 nan 0.000 0.433 195 S N -2.103 113.708 115.700 0.185 0.000 2.550 195 S HA 0.365 4.835 4.470 -0.001 0.000 0.270 195 S C 0.244 174.807 174.600 -0.063 0.000 1.145 195 S CA -0.782 57.450 58.200 0.052 0.000 0.852 195 S CB 1.618 64.778 63.200 -0.065 0.000 1.119 195 S HN 0.062 nan 8.310 nan 0.000 0.465 196 R N 1.228 121.490 120.500 -0.397 0.000 2.276 196 R HA 0.143 4.482 4.340 -0.001 0.000 0.203 196 R C 0.368 176.548 176.300 -0.200 0.000 1.017 196 R CA 0.170 56.004 56.100 -0.444 0.000 1.010 196 R CB -0.071 29.888 30.300 -0.569 0.000 0.900 196 R HN 0.471 nan 8.270 nan 0.000 0.469 197 N N 1.781 120.387 118.700 -0.157 0.000 2.415 197 N HA -0.028 4.712 4.740 -0.001 0.000 0.250 197 N C 0.409 175.879 175.510 -0.065 0.000 1.127 197 N CA 0.208 53.193 53.050 -0.108 0.000 0.945 197 N CB 0.800 39.218 38.487 -0.116 0.000 1.196 197 N HN -0.125 nan 8.380 nan 0.000 0.499 198 K N 1.998 122.370 120.400 -0.047 0.000 2.103 198 K HA -0.073 4.247 4.320 -0.001 0.000 0.207 198 K C 1.422 178.016 176.600 -0.010 0.000 1.048 198 K CA 1.235 57.511 56.287 -0.018 0.000 0.930 198 K CB -0.549 31.943 32.500 -0.013 0.000 0.716 198 K HN 0.501 nan 8.250 nan 0.000 0.444 199 T N 1.761 116.301 114.554 -0.023 0.000 2.746 199 T HA -0.105 4.245 4.350 -0.001 0.000 0.267 199 T C 1.610 176.303 174.700 -0.011 0.000 1.039 199 T CA 1.168 63.257 62.100 -0.018 0.000 1.142 199 T CB 0.000 68.850 68.868 -0.031 0.000 0.866 199 T HN 0.220 nan 8.240 nan 0.000 0.444 200 E N 0.678 120.861 120.200 -0.028 0.000 2.106 200 E HA -0.041 4.309 4.350 -0.001 0.000 0.192 200 E C 2.486 179.102 176.600 0.028 0.000 0.984 200 E CA 0.565 56.951 56.400 -0.024 0.000 0.806 200 E CB -0.485 29.168 29.700 -0.078 0.000 0.750 200 E HN 0.314 nan 8.360 nan 0.000 0.458 201 V N 2.196 122.125 119.914 0.024 0.000 2.343 201 V HA -0.234 3.886 4.120 -0.001 0.000 0.247 201 V C 1.842 178.012 176.094 0.127 0.000 1.051 201 V CA 1.936 64.275 62.300 0.065 0.000 1.036 201 V CB -0.420 31.427 31.823 0.039 0.000 0.654 201 V HN 0.120 nan 8.190 nan 0.000 0.451 202 D N -0.125 120.320 120.400 0.074 0.000 2.144 202 D HA -0.103 4.537 4.640 -0.001 0.000 0.199 202 D C 2.068 178.407 176.300 0.065 0.000 0.984 202 D CA 1.259 55.297 54.000 0.063 0.000 0.834 202 D CB -0.119 40.700 40.800 0.032 0.000 0.955 202 D HN 0.402 nan 8.370 nan 0.000 0.465 203 I N 0.022 120.629 120.570 0.062 0.000 2.252 203 I HA -0.284 3.885 4.170 -0.001 0.000 0.245 203 I C 2.362 178.521 176.117 0.070 0.000 1.102 203 I CA 0.830 62.159 61.300 0.048 0.000 1.385 203 I CB -0.250 37.768 38.000 0.030 0.000 1.064 203 I HN -0.006 nan 8.210 nan 0.000 0.414 204 Y N 1.936 122.237 120.300 0.001 0.000 2.165 204 Y HA -0.275 4.275 4.550 -0.000 0.000 0.286 204 Y C 2.026 177.944 175.900 0.031 0.000 1.155 204 Y CA 1.997 60.109 58.100 0.019 0.000 1.164 204 Y CB -0.519 37.953 38.460 0.020 0.000 0.978 204 Y HN 0.193 nan 8.280 nan 0.000 0.513 205 N N -0.802 117.964 118.700 0.110 0.000 2.512 205 N HA -0.079 4.660 4.740 -0.001 0.000 0.183 205 N C 0.928 176.419 175.510 -0.032 0.000 1.073 205 N CA 0.790 53.862 53.050 0.037 0.000 0.911 205 N CB -0.026 38.531 38.487 0.116 0.000 0.964 205 N HN 0.364 nan 8.380 nan 0.000 0.447 206 S N -1.309 114.370 115.700 -0.035 0.000 2.629 206 S HA 0.071 4.541 4.470 -0.001 0.000 0.236 206 S C -0.224 174.345 174.600 -0.052 0.000 1.010 206 S CA -0.577 57.602 58.200 -0.036 0.000 0.981 206 S CB 0.423 63.616 63.200 -0.012 0.000 0.919 206 S HN 0.028 nan 8.310 nan 0.000 0.514 207 D N 3.775 124.128 120.400 -0.078 0.000 2.339 207 D HA 0.279 4.919 4.640 -0.001 0.000 0.241 207 D C -1.419 174.823 176.300 -0.097 0.000 1.183 207 D CA -2.084 51.880 54.000 -0.060 0.000 0.859 207 D CB 1.670 42.462 40.800 -0.014 0.000 1.067 207 D HN 0.070 nan 8.370 nan 0.000 0.484 208 P HA -0.050 nan 4.420 nan 0.000 0.230 208 P C 1.364 178.575 177.300 -0.148 0.000 1.158 208 P CA 0.438 63.472 63.100 -0.110 0.000 0.769 208 P CB 0.396 32.038 31.700 -0.097 0.000 0.807 209 L N -1.168 119.932 121.223 -0.205 0.000 2.558 209 L HA 0.146 4.486 4.340 -0.001 0.000 0.225 209 L C 1.356 178.127 176.870 -0.164 0.000 1.128 209 L CA -0.017 54.636 54.840 -0.312 0.000 0.868 209 L CB -0.208 41.389 42.059 -0.770 0.000 1.006 209 L HN -0.116 nan 8.230 nan 0.000 0.454 210 I N -0.438 120.077 120.570 -0.091 0.000 2.428 210 I HA 0.033 4.203 4.170 -0.001 0.000 0.289 210 I C 0.022 176.085 176.117 -0.090 0.000 1.019 210 I CA -0.350 60.913 61.300 -0.062 0.000 1.351 210 I CB 1.642 39.494 38.000 -0.247 0.000 1.412 210 I HN 0.021 nan 8.210 nan 0.000 0.513 211 C N 7.001 126.282 119.300 -0.032 0.000 2.265 211 C HA 0.360 4.820 4.460 -0.001 0.000 0.332 211 C C 1.347 176.340 174.990 0.005 0.000 1.248 211 C CA -0.482 58.512 59.018 -0.041 0.000 1.727 211 C CB -0.386 27.310 27.740 -0.073 0.000 2.348 211 C HN 0.875 nan 8.230 nan 0.000 0.519 212 R N 3.507 124.004 120.500 -0.005 0.000 2.397 212 R HA 0.252 4.592 4.340 -0.001 0.000 0.241 212 R C 0.982 177.319 176.300 0.062 0.000 0.914 212 R CA -0.084 56.050 56.100 0.057 0.000 1.071 212 R CB 0.353 30.669 30.300 0.026 0.000 1.116 212 R HN 0.797 nan 8.270 nan 0.000 0.524 213 A N 1.054 123.892 122.820 0.030 0.000 2.520 213 A HA 0.358 4.677 4.320 -0.001 0.000 0.235 213 A C 0.751 178.366 177.584 0.051 0.000 1.065 213 A CA 0.278 52.331 52.037 0.026 0.000 0.764 213 A CB 0.058 19.059 19.000 0.001 0.000 1.002 213 A HN 0.313 nan 8.150 nan 0.000 0.502 214 G N -0.325 108.506 108.800 0.052 0.000 2.664 214 G HA2 0.405 4.365 3.960 -0.001 0.000 0.242 214 G HA3 0.405 4.365 3.960 -0.001 0.000 0.242 214 G C 0.082 175.032 174.900 0.083 0.000 1.225 214 G CA -0.493 44.648 45.100 0.068 0.000 0.849 214 G HN 1.055 nan 8.290 nan 0.000 0.581 215 L N 0.195 121.486 121.223 0.113 0.000 2.584 215 L HA 0.156 4.496 4.340 -0.001 0.000 0.272 215 L C 0.819 177.773 176.870 0.139 0.000 1.195 215 L CA 0.448 55.387 54.840 0.165 0.000 0.920 215 L CB -0.140 42.019 42.059 0.167 0.000 1.173 215 L HN 0.434 nan 8.230 nan 0.000 0.489 216 K N 3.532 124.028 120.400 0.160 0.000 2.185 216 K HA 0.166 4.485 4.320 -0.001 0.000 0.271 216 K C 1.148 177.837 176.600 0.148 0.000 1.013 216 K CA -0.588 55.774 56.287 0.125 0.000 0.943 216 K CB 1.417 33.981 32.500 0.107 0.000 0.998 216 K HN 0.519 nan 8.250 nan 0.000 0.468 217 V N 1.821 121.792 119.914 0.095 0.000 2.278 217 V HA -0.384 3.736 4.120 -0.001 0.000 0.251 217 V C 2.392 178.541 176.094 0.092 0.000 1.062 217 V CA 2.356 64.699 62.300 0.072 0.000 1.038 217 V CB -0.776 31.072 31.823 0.041 0.000 0.646 217 V HN 1.082 nan 8.190 nan 0.000 0.447 218 C N -1.238 118.130 119.300 0.112 0.000 2.425 218 C HA -0.165 4.295 4.460 -0.001 0.000 0.277 218 C C 2.465 177.575 174.990 0.200 0.000 1.280 218 C CA 0.685 59.778 59.018 0.125 0.000 1.744 218 C CB -1.648 26.163 27.740 0.118 0.000 1.989 218 C HN 0.505 nan 8.230 nan 0.000 0.491 219 F N 2.919 122.913 119.950 0.075 0.000 2.206 219 F HA 0.209 4.736 4.527 -0.000 0.000 0.298 219 F C 2.435 178.301 175.800 0.111 0.000 1.090 219 F CA 1.222 59.294 58.000 0.119 0.000 1.323 219 F CB -0.855 38.230 39.000 0.143 0.000 1.028 219 F HN 0.278 nan 8.300 nan 0.000 0.492 220 G N 0.633 109.506 108.800 0.122 0.000 2.442 220 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.219 220 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.219 220 G C 1.858 176.726 174.900 -0.053 0.000 1.141 220 G CA 1.230 46.337 45.100 0.011 0.000 0.763 220 G HN 0.438 nan 8.290 nan 0.000 0.554 221 I N 0.178 120.735 120.570 -0.021 0.000 2.226 221 I HA -0.172 3.998 4.170 -0.001 0.000 0.245 221 I C 2.940 179.013 176.117 -0.073 0.000 1.100 221 I CA 0.914 62.191 61.300 -0.039 0.000 1.374 221 I CB -0.147 37.849 38.000 -0.007 0.000 1.057 221 I HN 0.124 nan 8.210 nan 0.000 0.413 222 Q N 0.465 120.219 119.800 -0.076 0.000 2.170 222 Q HA -0.104 4.235 4.340 -0.001 0.000 0.203 222 Q C 2.362 178.227 176.000 -0.225 0.000 0.976 222 Q CA 1.345 57.104 55.803 -0.073 0.000 0.858 222 Q CB -0.313 28.439 28.738 0.022 0.000 0.907 222 Q HN 0.560 nan 8.270 nan 0.000 0.433 223 L N -0.046 120.979 121.223 -0.330 0.000 2.093 223 L HA -0.144 4.195 4.340 -0.001 0.000 0.208 223 L C 2.355 179.035 176.870 -0.318 0.000 1.085 223 L CA 0.670 55.281 54.840 -0.381 0.000 0.755 223 L CB -0.448 41.441 42.059 -0.283 0.000 0.904 223 L HN 0.188 nan 8.230 nan 0.000 0.435 224 L N -0.283 120.815 121.223 -0.208 0.000 2.046 224 L HA -0.209 4.131 4.340 -0.001 0.000 0.208 224 L C 2.362 179.127 176.870 -0.176 0.000 1.077 224 L CA 1.001 55.745 54.840 -0.160 0.000 0.747 224 L CB -0.570 41.427 42.059 -0.103 0.000 0.896 224 L HN 0.356 nan 8.230 nan 0.000 0.432 225 N N 0.284 118.877 118.700 -0.179 0.000 2.120 225 N HA -0.146 4.594 4.740 -0.001 0.000 0.188 225 N C 1.892 177.249 175.510 -0.255 0.000 1.024 225 N CA 1.490 54.448 53.050 -0.153 0.000 0.852 225 N CB -0.378 38.062 38.487 -0.077 0.000 1.003 225 N HN 0.307 nan 8.380 nan 0.000 0.424 226 A N 1.101 123.598 122.820 -0.538 0.000 1.873 226 A HA -0.164 4.156 4.320 -0.001 0.000 0.218 226 A C 2.479 179.817 177.584 -0.409 0.000 1.193 226 A CA 2.456 54.016 52.037 -0.795 0.000 0.629 226 A CB -1.143 16.892 19.000 -1.608 0.000 0.826 226 A HN 0.218 nan 8.150 nan 0.000 0.447 227 V N -2.183 117.534 119.914 -0.328 0.000 2.407 227 V HA -0.182 3.937 4.120 -0.001 0.000 0.248 227 V C 2.389 178.399 176.094 -0.140 0.000 1.055 227 V CA 2.728 64.908 62.300 -0.201 0.000 1.049 227 V CB -1.274 30.452 31.823 -0.162 0.000 0.662 227 V HN 0.542 nan 8.190 nan 0.000 0.455 228 S N 0.450 116.071 115.700 -0.132 0.000 2.368 228 S HA -0.163 4.307 4.470 -0.001 0.000 0.224 228 S C 2.228 176.784 174.600 -0.073 0.000 1.029 228 S CA 1.653 59.801 58.200 -0.086 0.000 0.988 228 S CB -0.365 62.790 63.200 -0.076 0.000 0.838 228 S HN 0.690 nan 8.310 nan 0.000 0.462 229 R N 0.078 120.527 120.500 -0.085 0.000 2.073 229 R HA 0.050 4.390 4.340 -0.001 0.000 0.229 229 R C 2.312 178.583 176.300 -0.049 0.000 1.120 229 R CA 1.343 57.414 56.100 -0.048 0.000 0.967 229 R CB -0.603 29.683 30.300 -0.022 0.000 0.862 229 R HN 0.294 nan 8.270 nan 0.000 0.436 230 V N 1.455 121.320 119.914 -0.083 0.000 2.332 230 V HA -0.281 3.838 4.120 -0.001 0.000 0.248 230 V C 2.367 178.427 176.094 -0.057 0.000 1.055 230 V CA 1.976 64.232 62.300 -0.074 0.000 1.038 230 V CB -0.488 31.273 31.823 -0.103 0.000 0.651 230 V HN 0.411 nan 8.190 nan 0.000 0.450 231 E N 0.169 120.335 120.200 -0.057 0.000 2.058 231 E HA -0.272 4.077 4.350 -0.001 0.000 0.194 231 E C 2.470 179.054 176.600 -0.025 0.000 0.997 231 E CA 1.591 57.968 56.400 -0.039 0.000 0.801 231 E CB -0.074 29.603 29.700 -0.038 0.000 0.746 231 E HN 0.536 nan 8.360 nan 0.000 0.450 232 R N -0.281 120.205 120.500 -0.023 0.000 2.092 232 R HA -0.077 4.263 4.340 -0.001 0.000 0.231 232 R C 2.355 178.651 176.300 -0.006 0.000 1.119 232 R CA 0.981 57.074 56.100 -0.012 0.000 0.970 232 R CB -0.206 30.087 30.300 -0.012 0.000 0.864 232 R HN 0.159 nan 8.270 nan 0.000 0.440 233 A N 1.286 124.100 122.820 -0.010 0.000 1.968 233 A HA -0.051 4.268 4.320 -0.001 0.000 0.217 233 A C 2.159 179.741 177.584 -0.004 0.000 1.169 233 A CA 0.716 52.752 52.037 -0.003 0.000 0.638 233 A CB -0.383 18.614 19.000 -0.005 0.000 0.812 233 A HN 0.133 nan 8.150 nan 0.000 0.446 234 L N -0.470 120.743 121.223 -0.015 0.000 1.997 234 L HA -0.189 4.151 4.340 -0.001 0.000 0.216 234 L C -0.527 176.355 176.870 0.020 0.000 1.074 234 L CA 1.887 56.721 54.840 -0.010 0.000 0.763 234 L CB -1.850 40.200 42.059 -0.016 0.000 0.890 234 L HN 0.233 nan 8.230 nan 0.000 0.434 235 P HA -0.140 nan 4.420 nan 0.000 0.228 235 P C 0.961 178.284 177.300 0.039 0.000 1.151 235 P CA 1.350 64.470 63.100 0.033 0.000 0.770 235 P CB 0.024 31.739 31.700 0.024 0.000 0.786 236 K N -1.871 118.551 120.400 0.036 0.000 2.360 236 K HA 0.131 4.451 4.320 -0.001 0.000 0.196 236 K C 0.361 176.995 176.600 0.057 0.000 1.049 236 K CA -0.378 55.934 56.287 0.042 0.000 1.049 236 K CB 0.068 32.588 32.500 0.034 0.000 0.881 236 K HN 0.042 nan 8.250 nan 0.000 0.542 237 L N 2.322 123.581 121.223 0.059 0.000 2.410 237 L HA 0.007 4.347 4.340 -0.001 0.000 0.273 237 L C 0.827 177.773 176.870 0.127 0.000 1.144 237 L CA 1.040 55.926 54.840 0.078 0.000 0.863 237 L CB 0.854 42.934 42.059 0.035 0.000 1.140 237 L HN 0.203 nan 8.230 nan 0.000 0.463 238 T N 0.953 115.590 114.554 0.138 0.000 3.004 238 T HA 0.147 4.496 4.350 -0.001 0.000 0.266 238 T C 0.539 175.344 174.700 0.175 0.000 0.986 238 T CA 0.173 62.359 62.100 0.143 0.000 0.902 238 T CB -0.256 68.673 68.868 0.101 0.000 1.118 238 T HN 0.291 nan 8.240 nan 0.000 0.522 239 V N 3.951 123.989 119.914 0.207 0.000 2.788 239 V HA 0.275 4.394 4.120 -0.001 0.000 0.307 239 V C -2.409 173.872 176.094 0.312 0.000 1.069 239 V CA -1.655 60.785 62.300 0.234 0.000 1.173 239 V CB 0.799 32.761 31.823 0.232 0.000 0.925 239 V HN 0.203 nan 8.190 nan 0.000 0.492 240 P HA 0.277 nan 4.420 nan 0.000 0.268 240 P C -1.201 176.413 177.300 0.524 0.000 1.205 240 P CA 0.403 63.695 63.100 0.319 0.000 0.771 240 P CB 0.201 32.083 31.700 0.304 0.000 0.858 241 F N 1.496 121.640 119.950 0.323 0.000 2.645 241 F HA 0.702 5.229 4.527 -0.001 0.000 0.310 241 F C -2.030 173.614 175.800 -0.260 0.000 1.102 241 F CA -1.668 56.333 58.000 0.002 0.000 0.952 241 F CB 0.964 39.929 39.000 -0.057 0.000 1.326 241 F HN 0.056 nan 8.300 nan 0.000 0.456 242 L N 3.724 124.564 121.223 -0.638 0.000 2.305 242 L HA 0.758 5.097 4.340 -0.001 0.000 0.284 242 L C -1.733 175.008 176.870 -0.215 0.000 1.013 242 L CA -0.854 53.548 54.840 -0.729 0.000 0.819 242 L CB 1.436 42.592 42.059 -1.504 0.000 1.227 242 L HN 0.829 nan 8.230 nan 0.000 0.417 243 L N 6.332 127.538 121.223 -0.028 0.000 2.325 243 L HA 0.647 4.987 4.340 -0.001 0.000 0.281 243 L C -1.656 175.207 176.870 -0.012 0.000 1.004 243 L CA -0.237 54.618 54.840 0.025 0.000 0.823 243 L CB 1.421 43.571 42.059 0.152 0.000 1.236 243 L HN 0.586 nan 8.230 nan 0.000 0.415 244 L N 4.965 126.191 121.223 0.005 0.000 2.333 244 L HA 0.723 5.063 4.340 -0.001 0.000 0.280 244 L C -0.737 176.196 176.870 0.105 0.000 1.004 244 L CA -0.587 54.313 54.840 0.100 0.000 0.820 244 L CB 1.787 43.929 42.059 0.137 0.000 1.247 244 L HN 0.656 nan 8.230 nan 0.000 0.416 245 Q N 1.734 121.619 119.800 0.142 0.000 2.309 245 Q HA 0.604 4.944 4.340 -0.001 0.000 0.273 245 Q C -0.746 175.361 176.000 0.177 0.000 1.040 245 Q CA -0.377 55.488 55.803 0.104 0.000 0.834 245 Q CB 2.414 31.137 28.738 -0.026 0.000 1.345 245 Q HN 0.676 nan 8.270 nan 0.000 0.414 246 G N 0.957 109.865 108.800 0.181 0.000 2.395 246 G HA2 0.379 4.339 3.960 -0.001 0.000 0.283 246 G HA3 0.379 4.339 3.960 -0.001 0.000 0.283 246 G C 0.614 175.606 174.900 0.154 0.000 1.178 246 G CA 0.034 45.254 45.100 0.200 0.000 0.837 246 G HN 0.812 nan 8.290 nan 0.000 0.518 247 S N 0.876 116.668 115.700 0.153 0.000 2.489 247 S HA 0.138 4.608 4.470 -0.001 0.000 0.228 247 S C 1.629 176.309 174.600 0.134 0.000 0.995 247 S CA 0.905 59.186 58.200 0.135 0.000 0.934 247 S CB 0.267 63.543 63.200 0.128 0.000 0.771 247 S HN 1.010 nan 8.310 nan 0.000 0.522 248 A N 1.067 123.987 122.820 0.168 0.000 2.713 248 A HA 0.362 4.682 4.320 -0.001 0.000 0.296 248 A C 0.027 177.657 177.584 0.075 0.000 1.255 248 A CA -0.428 51.695 52.037 0.144 0.000 0.955 248 A CB -0.158 18.989 19.000 0.245 0.000 1.149 248 A HN 0.360 nan 8.150 nan 0.000 0.538 249 D N 0.702 121.156 120.400 0.091 0.000 2.339 249 D HA 0.151 4.791 4.640 -0.001 0.000 0.256 249 D C 0.970 177.253 176.300 -0.029 0.000 1.214 249 D CA 0.040 54.079 54.000 0.065 0.000 0.877 249 D CB 0.577 41.471 40.800 0.157 0.000 1.111 249 D HN 0.343 nan 8.370 nan 0.000 0.478 250 R N 2.943 123.375 120.500 -0.115 0.000 2.300 250 R HA 0.147 4.486 4.340 -0.001 0.000 0.199 250 R C 1.393 177.610 176.300 -0.139 0.000 0.920 250 R CA 0.208 56.231 56.100 -0.129 0.000 1.046 250 R CB 0.569 30.762 30.300 -0.178 0.000 0.984 250 R HN 0.450 nan 8.270 nan 0.000 0.493 251 L N -1.079 120.023 121.223 -0.202 0.000 2.362 251 L HA 0.136 4.476 4.340 -0.001 0.000 0.204 251 L C 0.493 177.224 176.870 -0.233 0.000 1.060 251 L CA 0.340 55.000 54.840 -0.300 0.000 0.827 251 L CB 0.533 42.208 42.059 -0.639 0.000 1.027 251 L HN 0.034 nan 8.230 nan 0.000 0.474 252 C N 0.826 120.032 119.300 -0.157 0.000 2.409 252 C HA 0.256 4.716 4.460 -0.001 0.000 0.297 252 C C 0.023 175.027 174.990 0.023 0.000 1.083 252 C CA -1.395 57.610 59.018 -0.021 0.000 1.515 252 C CB -0.313 27.480 27.740 0.088 0.000 1.869 252 C HN 0.278 nan 8.230 nan 0.000 0.413 253 D N 1.692 122.093 120.400 0.002 0.000 2.533 253 D HA -0.004 4.635 4.640 -0.001 0.000 0.236 253 D C 1.556 177.886 176.300 0.050 0.000 1.137 253 D CA 0.660 54.675 54.000 0.025 0.000 0.867 253 D CB 1.097 41.907 40.800 0.017 0.000 1.170 253 D HN 0.662 nan 8.370 nan 0.000 0.474 254 S N 2.999 118.743 115.700 0.074 0.000 2.440 254 S HA -0.247 4.223 4.470 -0.001 0.000 0.240 254 S C 1.685 176.364 174.600 0.132 0.000 1.014 254 S CA 0.736 58.976 58.200 0.067 0.000 0.980 254 S CB -0.154 63.117 63.200 0.118 0.000 0.775 254 S HN 0.401 nan 8.310 nan 0.000 0.499 255 K N 1.810 122.322 120.400 0.187 0.000 2.211 255 K HA 0.107 4.427 4.320 -0.001 0.000 0.204 255 K C 2.172 178.861 176.600 0.149 0.000 1.047 255 K CA 1.183 57.608 56.287 0.231 0.000 0.935 255 K CB -1.433 31.142 32.500 0.124 0.000 0.728 255 K HN 0.543 nan 8.250 nan 0.000 0.452 256 G N 0.269 109.109 108.800 0.067 0.000 2.408 256 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.217 256 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.217 256 G C 1.625 176.527 174.900 0.003 0.000 1.150 256 G CA 0.869 45.984 45.100 0.024 0.000 0.776 256 G HN 0.368 nan 8.290 nan 0.000 0.542 257 A N 0.221 123.017 122.820 -0.041 0.000 1.898 257 A HA 0.075 4.394 4.320 -0.001 0.000 0.216 257 A C 2.193 179.713 177.584 -0.106 0.000 1.181 257 A CA 1.335 53.299 52.037 -0.121 0.000 0.620 257 A CB -0.571 18.290 19.000 -0.232 0.000 0.819 257 A HN 0.384 nan 8.150 nan 0.000 0.442 258 Y N -0.813 119.509 120.300 0.038 0.000 2.242 258 Y HA -0.092 4.458 4.550 0.000 0.000 0.291 258 Y C 2.182 178.105 175.900 0.039 0.000 1.137 258 Y CA 1.160 59.284 58.100 0.040 0.000 1.181 258 Y CB -0.512 37.966 38.460 0.029 0.000 0.989 258 Y HN 0.335 nan 8.280 nan 0.000 0.527 259 L N -0.390 120.937 121.223 0.174 0.000 2.056 259 L HA -0.045 4.295 4.340 -0.001 0.000 0.207 259 L C 1.208 178.123 176.870 0.075 0.000 1.078 259 L CA 0.993 55.894 54.840 0.102 0.000 0.749 259 L CB -0.716 41.381 42.059 0.063 0.000 0.901 259 L HN 0.177 nan 8.230 nan 0.000 0.433 263 L N 1.706 122.983 121.223 0.089 0.000 2.307 263 L HA 0.389 4.729 4.340 -0.001 0.000 0.211 263 L C 1.226 178.146 176.870 0.084 0.000 1.099 263 L CA 0.538 55.419 54.840 0.069 0.000 0.816 263 L CB 0.022 42.108 42.059 0.045 0.000 0.952 263 L HN 0.092 nan 8.230 nan 0.000 0.455 264 A N 0.419 123.315 122.820 0.126 0.000 2.511 264 A HA 0.061 4.380 4.320 -0.001 0.000 0.242 264 A C 0.975 178.656 177.584 0.162 0.000 1.069 264 A CA -0.010 52.129 52.037 0.170 0.000 0.763 264 A CB 0.284 19.480 19.000 0.327 0.000 1.001 264 A HN 0.073 nan 8.150 nan 0.000 0.498 265 K N 1.583 122.064 120.400 0.135 0.000 2.444 265 K HA 0.072 4.392 4.320 -0.001 0.000 0.193 265 K C 0.432 177.096 176.600 0.107 0.000 1.024 265 K CA 0.252 56.600 56.287 0.102 0.000 1.077 265 K CB -0.180 32.365 32.500 0.076 0.000 0.833 265 K HN 0.653 nan 8.250 nan 0.000 0.517 266 S N 2.272 118.067 115.700 0.160 0.000 2.593 266 S HA -0.044 4.426 4.470 -0.001 0.000 0.300 266 S C 1.232 175.858 174.600 0.044 0.000 1.267 266 S CA 0.168 58.445 58.200 0.129 0.000 1.065 266 S CB 0.620 63.936 63.200 0.194 0.000 0.807 266 S HN 0.252 nan 8.310 nan 0.000 0.499 267 Q N 0.772 120.592 119.800 0.033 0.000 2.389 267 Q HA -0.016 4.324 4.340 -0.001 0.000 0.204 267 Q C -0.070 175.922 176.000 -0.014 0.000 0.944 267 Q CA 0.616 56.425 55.803 0.010 0.000 0.908 267 Q CB 0.165 28.912 28.738 0.016 0.000 1.002 267 Q HN 0.584 nan 8.270 nan 0.000 0.493 268 D N 1.251 121.636 120.400 -0.024 0.000 2.438 268 D HA 0.145 4.785 4.640 -0.001 0.000 0.257 268 D C -1.301 174.910 176.300 -0.149 0.000 1.148 268 D CA -0.393 53.589 54.000 -0.030 0.000 0.902 268 D CB 0.204 41.019 40.800 0.024 0.000 1.062 268 D HN -0.000 nan 8.370 nan 0.000 0.518 269 K N 0.652 120.900 120.400 -0.253 0.000 2.468 269 K HA 0.752 5.072 4.320 -0.001 0.000 0.252 269 K C -1.187 175.241 176.600 -0.286 0.000 0.932 269 K CA -0.851 55.076 56.287 -0.599 0.000 0.794 269 K CB 2.011 33.948 32.500 -0.938 0.000 1.241 269 K HN 0.025 nan 8.250 nan 0.000 0.428 270 T N 2.583 116.983 114.554 -0.257 0.000 2.916 270 T HA 0.407 4.757 4.350 -0.001 0.000 0.298 270 T C -1.611 173.051 174.700 -0.062 0.000 1.031 270 T CA -0.783 61.271 62.100 -0.078 0.000 0.993 270 T CB 1.320 70.207 68.868 0.033 0.000 1.045 270 T HN 0.573 nan 8.240 nan 0.000 0.454 271 L N 2.685 123.892 121.223 -0.026 0.000 2.356 271 L HA 0.769 5.109 4.340 -0.001 0.000 0.277 271 L C -0.709 176.128 176.870 -0.055 0.000 0.996 271 L CA -0.472 54.351 54.840 -0.028 0.000 0.822 271 L CB 1.428 43.474 42.059 -0.022 0.000 1.256 271 L HN 0.556 nan 8.230 nan 0.000 0.413 272 K N 5.532 125.883 120.400 -0.082 0.000 2.358 272 K HA 0.582 4.901 4.320 -0.001 0.000 0.260 272 K C -1.347 175.109 176.600 -0.240 0.000 0.956 272 K CA -0.626 55.558 56.287 -0.171 0.000 0.834 272 K CB 1.066 33.463 32.500 -0.171 0.000 1.102 272 K HN 0.582 nan 8.250 nan 0.000 0.431 273 I N 4.824 125.223 120.570 -0.285 0.000 2.359 273 I HA 0.198 4.367 4.170 -0.001 0.000 0.294 273 I C -0.749 175.143 176.117 -0.374 0.000 0.987 273 I CA -0.658 60.520 61.300 -0.204 0.000 1.225 273 I CB 1.033 38.994 38.000 -0.064 0.000 1.366 273 I HN 0.631 nan 8.210 nan 0.000 0.466 274 Y N 3.388 123.703 120.300 0.024 0.000 2.491 274 Y HA 0.249 4.799 4.550 -0.000 0.000 0.334 274 Y C 0.589 176.514 175.900 0.041 0.000 0.969 274 Y CA -0.933 57.184 58.100 0.029 0.000 1.241 274 Y CB 0.780 39.253 38.460 0.023 0.000 1.105 274 Y HN 0.469 nan 8.280 nan 0.000 0.503 275 E N 2.024 122.293 120.200 0.116 0.000 2.406 275 E HA 0.317 4.667 4.350 -0.001 0.000 0.258 275 E C 1.161 177.826 176.600 0.107 0.000 1.043 275 E CA 1.264 57.721 56.400 0.096 0.000 0.929 275 E CB 0.088 29.824 29.700 0.059 0.000 0.969 275 E HN 0.847 nan 8.360 nan 0.000 0.462 276 G N 2.798 111.670 108.800 0.120 0.000 2.225 276 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.254 276 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.254 276 G C 0.470 175.454 174.900 0.141 0.000 0.988 276 G CA 0.120 45.293 45.100 0.122 0.000 0.625 276 G HN 0.932 nan 8.290 nan 0.000 0.527 277 A N 0.037 122.947 122.820 0.151 0.000 2.407 277 A HA 0.673 4.993 4.320 -0.001 0.000 0.248 277 A C 0.620 178.392 177.584 0.313 0.000 1.082 277 A CA 0.012 52.126 52.037 0.128 0.000 0.785 277 A CB 0.381 19.452 19.000 0.119 0.000 1.020 277 A HN 0.481 nan 8.150 nan 0.000 0.489 278 Y N -0.427 119.895 120.300 0.037 0.000 2.677 278 Y HA 0.187 4.737 4.550 -0.001 0.000 0.428 278 Y C 1.923 177.883 175.900 0.100 0.000 1.390 278 Y CA 0.045 58.179 58.100 0.056 0.000 1.815 278 Y CB -0.755 37.723 38.460 0.029 0.000 1.738 278 Y HN 0.935 nan 8.280 nan 0.000 0.662 279 H N -0.458 118.723 119.070 0.185 0.000 2.307 279 H HA 0.066 4.622 4.556 -0.001 0.000 0.303 279 H C 0.124 175.537 175.328 0.142 0.000 1.073 279 H CA 1.373 57.504 56.048 0.139 0.000 1.338 279 H CB -0.314 29.510 29.762 0.104 0.000 1.389 279 H HN 0.094 nan 8.280 nan 0.000 0.503 280 V N 3.616 123.508 119.914 -0.036 0.000 2.153 280 V HA 0.023 4.143 4.120 -0.001 0.000 0.250 280 V C 1.409 177.288 176.094 -0.359 0.000 1.334 280 V CA 0.078 62.169 62.300 -0.348 0.000 1.249 280 V CB -0.381 31.227 31.823 -0.360 0.000 1.371 280 V HN 0.408 nan 8.190 nan 0.000 0.498 281 L N 2.389 123.478 121.223 -0.223 0.000 2.079 281 L HA -0.160 4.180 4.340 -0.001 0.000 0.210 281 L C 2.528 179.289 176.870 -0.181 0.000 1.081 281 L CA 1.503 56.227 54.840 -0.193 0.000 0.752 281 L CB -0.656 41.303 42.059 -0.167 0.000 0.896 281 L HN 0.821 nan 8.230 nan 0.000 0.433 282 H N -0.291 118.641 119.070 -0.230 0.000 2.556 282 H HA 0.069 4.625 4.556 -0.001 0.000 0.268 282 H C 0.517 175.804 175.328 -0.067 0.000 0.996 282 H CA 0.335 56.328 56.048 -0.090 0.000 1.157 282 H CB -0.216 29.444 29.762 -0.170 0.000 1.355 282 H HN 0.364 nan 8.280 nan 0.000 0.597 283 K N 0.615 120.746 120.400 -0.448 0.000 3.012 283 K HA 0.163 4.482 4.320 -0.001 0.000 0.207 283 K C 0.042 176.497 176.600 -0.242 0.000 1.130 283 K CA -0.203 55.886 56.287 -0.330 0.000 1.021 283 K CB 1.537 33.790 32.500 -0.412 0.000 0.736 283 K HN 0.101 nan 8.250 nan 0.000 0.448 284 E N 0.776 120.847 120.200 -0.215 0.000 2.803 284 E HA 0.362 4.712 4.350 -0.001 0.000 0.250 284 E C 0.028 176.530 176.600 -0.164 0.000 1.102 284 E CA -0.746 55.542 56.400 -0.188 0.000 1.017 284 E CB 0.885 30.468 29.700 -0.195 0.000 1.346 284 E HN 0.104 nan 8.360 nan 0.000 0.532 285 L N 2.243 123.371 121.223 -0.159 0.000 2.543 285 L HA -0.051 4.289 4.340 -0.001 0.000 0.285 285 L C -1.446 175.350 176.870 -0.123 0.000 1.236 285 L CA -0.881 53.880 54.840 -0.132 0.000 0.871 285 L CB -0.154 41.833 42.059 -0.121 0.000 1.121 285 L HN 0.346 nan 8.230 nan 0.000 0.501 286 P HA -0.210 nan 4.420 nan 0.000 0.217 286 P C 0.940 178.180 177.300 -0.099 0.000 1.151 286 P CA 1.297 64.328 63.100 -0.116 0.000 0.849 286 P CB 0.224 31.863 31.700 -0.101 0.000 0.787 287 E N -0.777 119.380 120.200 -0.073 0.000 2.077 287 E HA -0.110 4.240 4.350 -0.001 0.000 0.193 287 E C 2.053 178.635 176.600 -0.031 0.000 0.989 287 E CA 0.911 57.286 56.400 -0.041 0.000 0.800 287 E CB -1.375 28.314 29.700 -0.019 0.000 0.746 287 E HN 0.057 nan 8.360 nan 0.000 0.452 288 V N 0.929 120.799 119.914 -0.074 0.000 2.244 288 V HA -0.267 3.853 4.120 -0.001 0.000 0.244 288 V C 2.210 178.180 176.094 -0.207 0.000 1.042 288 V CA 2.264 64.461 62.300 -0.172 0.000 1.006 288 V CB -0.913 30.768 31.823 -0.237 0.000 0.641 288 V HN 0.333 nan 8.190 nan 0.000 0.446 289 T N 0.633 115.092 114.554 -0.157 0.000 2.699 289 T HA -0.208 4.141 4.350 -0.001 0.000 0.268 289 T C 1.801 176.486 174.700 -0.025 0.000 1.036 289 T CA 1.833 63.882 62.100 -0.085 0.000 1.147 289 T CB -0.420 68.362 68.868 -0.143 0.000 0.862 289 T HN 0.429 nan 8.240 nan 0.000 0.446 290 N N 0.779 119.429 118.700 -0.082 0.000 2.142 290 N HA -0.051 4.689 4.740 -0.001 0.000 0.186 290 N C 2.146 177.711 175.510 0.091 0.000 1.023 290 N CA 1.190 54.213 53.050 -0.045 0.000 0.852 290 N CB -0.677 37.766 38.487 -0.073 0.000 0.998 290 N HN 0.350 nan 8.380 nan 0.000 0.424 291 S N 0.391 116.149 115.700 0.096 0.000 2.368 291 S HA -0.049 4.421 4.470 -0.001 0.000 0.224 291 S C 2.079 176.834 174.600 0.258 0.000 1.029 291 S CA 0.836 59.159 58.200 0.206 0.000 0.988 291 S CB -0.361 63.014 63.200 0.291 0.000 0.838 291 S HN 0.045 nan 8.310 nan 0.000 0.462 292 V N 1.199 121.193 119.914 0.135 0.000 2.252 292 V HA -0.162 3.958 4.120 -0.001 0.000 0.249 292 V C 2.225 178.419 176.094 0.167 0.000 1.056 292 V CA 2.268 64.632 62.300 0.107 0.000 1.022 292 V CB -0.990 30.814 31.823 -0.033 0.000 0.641 292 V HN 0.504 nan 8.190 nan 0.000 0.445 293 F N -0.397 119.552 119.950 -0.001 0.000 2.134 293 F HA -0.155 4.372 4.527 -0.001 0.000 0.299 293 F C 2.499 178.317 175.800 0.031 0.000 1.097 293 F CA 1.966 59.962 58.000 -0.005 0.000 1.264 293 F CB -0.846 38.148 39.000 -0.011 0.000 1.001 293 F HN 0.289 nan 8.300 nan 0.000 0.479 294 H N 0.335 119.520 119.070 0.192 0.000 2.326 294 H HA -0.113 4.443 4.556 -0.001 0.000 0.301 294 H C 1.872 177.260 175.328 0.100 0.000 1.081 294 H CA 1.704 57.823 56.048 0.118 0.000 1.334 294 H CB 0.163 29.983 29.762 0.097 0.000 1.385 294 H HN 0.139 nan 8.280 nan 0.000 0.504 295 E N 0.748 121.001 120.200 0.087 0.000 2.106 295 E HA -0.094 4.255 4.350 -0.001 0.000 0.192 295 E C 2.608 179.216 176.600 0.013 0.000 0.984 295 E CA 0.600 57.027 56.400 0.045 0.000 0.806 295 E CB -0.117 29.675 29.700 0.154 0.000 0.750 295 E HN 0.601 nan 8.360 nan 0.000 0.458 296 I N 1.315 121.876 120.570 -0.015 0.000 2.286 296 I HA -0.170 4.000 4.170 -0.001 0.000 0.245 296 I C 1.597 177.699 176.117 -0.024 0.000 1.104 296 I CA 0.216 61.492 61.300 -0.041 0.000 1.397 296 I CB -0.295 37.612 38.000 -0.155 0.000 1.072 296 I HN 0.045 nan 8.210 nan 0.000 0.417 300 V N 1.010 120.973 119.914 0.083 0.000 2.358 300 V HA -0.221 3.898 4.120 -0.001 0.000 0.246 300 V C 2.011 177.951 176.094 -0.257 0.000 1.047 300 V CA 2.573 64.752 62.300 -0.201 0.000 1.035 300 V CB -0.940 30.743 31.823 -0.234 0.000 0.658 300 V HN 0.243 nan 8.190 nan 0.000 0.452 301 S N -0.377 115.225 115.700 -0.163 0.000 2.370 301 S HA -0.293 4.176 4.470 -0.001 0.000 0.226 301 S C 1.964 176.484 174.600 -0.133 0.000 1.033 301 S CA 1.658 59.780 58.200 -0.130 0.000 1.011 301 S CB -0.333 62.811 63.200 -0.093 0.000 0.852 301 S HN 0.670 nan 8.310 nan 0.000 0.457 302 Q N 0.239 119.942 119.800 -0.161 0.000 2.226 302 Q HA 0.019 4.359 4.340 -0.001 0.000 0.204 302 Q C 1.710 177.597 176.000 -0.189 0.000 0.975 302 Q CA 0.926 56.628 55.803 -0.168 0.000 0.866 302 Q CB -0.053 28.569 28.738 -0.194 0.000 0.915 302 Q HN 0.381 nan 8.270 nan 0.000 0.440 303 R N 0.215 120.571 120.500 -0.239 0.000 2.393 303 R HA 0.086 4.425 4.340 -0.001 0.000 0.244 303 R C 0.090 176.413 176.300 0.039 0.000 0.920 303 R CA 0.308 56.322 56.100 -0.143 0.000 1.076 303 R CB 0.769 30.921 30.300 -0.247 0.000 1.119 303 R HN 0.167 nan 8.270 nan 0.000 0.524 304 T N -2.628 111.909 114.554 -0.028 0.000 2.926 304 T HA 0.890 5.240 4.350 -0.001 0.000 0.289 304 T C -0.295 174.401 174.700 -0.006 0.000 1.054 304 T CA -0.826 61.288 62.100 0.022 0.000 1.015 304 T CB 2.440 71.283 68.868 -0.041 0.000 1.167 304 T HN 0.051 nan 8.240 nan 0.000 0.526 305 A N 0.000 122.827 122.820 0.011 0.000 2.254 305 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 305 A CA 0.000 52.038 52.037 0.001 0.000 0.836 305 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 305 A HN 0.000 nan 8.150 nan 0.000 0.486