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 3cue_1_R DATA FIRST_RESID 4 DATA SEQUENCE EYDYLFKLLL IGNSGVGKSC LLLRFSDDXX XXXYISTIGV DFKIKTVELD DATA SEQUENCE GKTVKLQIWD TAGQERFRTI TSSYYRGSHG IIIVYDVTDQ ESFNGVKMWL DATA SEQUENCE QEIDRYATST VLKLLVGNKC DLKDKRVVEY DVAKEFADAN KMPFLETSAL DATA SEQUENCE DSTNVEDAFL TMARQIKESM S 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.590 176.600 -0.017 0.000 1.382 4 E CA 0.000 56.418 56.400 0.031 0.000 0.976 4 E CB 0.000 29.716 29.700 0.026 0.000 0.812 5 Y N 2.167 122.458 120.300 -0.015 0.000 3.359 5 Y HA -0.208 4.342 4.550 0.000 0.000 0.363 5 Y C 0.079 175.949 175.900 -0.050 0.000 1.209 5 Y CA 1.327 59.414 58.100 -0.022 0.000 1.506 5 Y CB 0.075 38.515 38.460 -0.034 0.000 1.124 5 Y HN 0.014 nan 8.280 nan 0.000 0.633 6 D N 0.773 121.201 120.400 0.046 0.000 2.348 6 D HA 0.065 4.706 4.640 0.000 0.000 0.283 6 D C -0.850 175.251 176.300 -0.332 0.000 1.096 6 D CA 0.264 54.160 54.000 -0.174 0.000 0.863 6 D CB 0.315 41.056 40.800 -0.098 0.000 1.465 6 D HN 0.534 nan 8.370 nan 0.000 0.515 7 Y N 0.804 121.045 120.300 -0.098 0.000 2.350 7 Y HA 0.503 5.053 4.550 0.000 0.000 0.338 7 Y C -0.538 175.036 175.900 -0.544 0.000 0.961 7 Y CA -0.937 56.952 58.100 -0.352 0.000 1.100 7 Y CB 2.091 40.233 38.460 -0.531 0.000 1.179 7 Y HN -0.219 nan 8.280 nan 0.000 0.454 8 L N 4.706 125.711 121.223 -0.363 0.000 2.313 8 L HA 0.596 4.936 4.340 0.000 0.000 0.283 8 L C -1.555 175.089 176.870 -0.376 0.000 1.013 8 L CA -0.564 54.101 54.840 -0.292 0.000 0.816 8 L CB 0.360 42.408 42.059 -0.019 0.000 1.236 8 L HN 0.494 nan 8.230 nan 0.000 0.419 9 F N 3.928 123.813 119.950 -0.108 0.000 2.467 9 F HA 0.463 4.990 4.527 0.000 0.000 0.336 9 F C 0.240 176.001 175.800 -0.065 0.000 1.123 9 F CA -1.030 56.738 58.000 -0.387 0.000 0.964 9 F CB 1.601 40.421 39.000 -0.299 0.000 1.136 9 F HN 0.231 nan 8.300 nan 0.000 0.447 10 K N 5.820 126.392 120.400 0.286 0.000 2.300 10 K HA 0.465 4.785 4.320 0.000 0.000 0.264 10 K C -1.098 175.599 176.600 0.162 0.000 1.083 10 K CA -0.283 56.133 56.287 0.216 0.000 0.958 10 K CB 1.004 33.484 32.500 -0.032 0.000 1.318 10 K HN 0.535 nan 8.250 nan 0.000 0.448 11 L N 5.412 126.767 121.223 0.219 0.000 2.287 11 L HA 0.488 4.828 4.340 0.000 0.000 0.287 11 L C -0.250 176.787 176.870 0.277 0.000 1.022 11 L CA -1.027 53.930 54.840 0.195 0.000 0.814 11 L CB 0.669 42.878 42.059 0.250 0.000 1.217 11 L HN 0.430 nan 8.230 nan 0.000 0.420 12 L N 1.857 123.194 121.223 0.189 0.000 2.345 12 L HA 0.504 4.844 4.340 0.000 0.000 0.274 12 L C -0.758 176.263 176.870 0.252 0.000 0.999 12 L CA -1.008 54.012 54.840 0.300 0.000 0.849 12 L CB 1.257 43.488 42.059 0.286 0.000 1.220 12 L HN 0.350 nan 8.230 nan 0.000 0.422 13 L N 5.837 127.246 121.223 0.310 0.000 2.574 13 L HA 0.212 4.552 4.340 0.000 0.000 0.281 13 L C 0.484 177.502 176.870 0.247 0.000 1.212 13 L CA 0.515 55.513 54.840 0.263 0.000 1.082 13 L CB -0.921 41.300 42.059 0.270 0.000 1.362 13 L HN 0.663 nan 8.230 nan 0.000 0.451 14 I N -1.338 119.376 120.570 0.241 0.000 2.472 14 I HA 0.845 5.015 4.170 0.000 0.000 0.290 14 I C 0.672 176.955 176.117 0.277 0.000 1.016 14 I CA 0.067 61.605 61.300 0.396 0.000 1.348 14 I CB 1.423 39.664 38.000 0.402 0.000 1.417 14 I HN 0.443 nan 8.210 nan 0.000 0.521 15 G N 4.460 113.237 108.800 -0.039 0.000 3.349 15 G HA2 0.254 4.214 3.960 0.000 0.000 0.155 15 G HA3 0.254 4.214 3.960 0.000 0.000 0.155 15 G C -1.247 172.995 174.900 -1.097 0.000 1.219 15 G CA -0.370 44.385 45.100 -0.576 0.000 1.356 15 G HN 0.619 nan 8.290 nan 0.000 0.687 16 N N -0.407 118.021 118.700 -0.454 0.000 2.537 16 N HA 0.299 5.039 4.740 0.000 0.000 0.281 16 N C 0.703 176.163 175.510 -0.083 0.000 1.097 16 N CA -0.050 52.839 53.050 -0.269 0.000 0.964 16 N CB 2.154 40.479 38.487 -0.271 0.000 1.588 16 N HN 0.192 nan 8.380 nan 0.000 0.511 17 S N 1.008 116.708 115.700 0.001 0.000 2.432 17 S HA -0.235 4.235 4.470 0.000 0.000 0.243 17 S C 1.722 176.326 174.600 0.006 0.000 1.069 17 S CA 2.129 60.344 58.200 0.026 0.000 1.047 17 S CB -0.100 63.133 63.200 0.054 0.000 0.854 17 S HN 0.775 nan 8.310 nan 0.000 0.474 18 G N 0.817 109.609 108.800 -0.012 0.000 2.421 18 G HA2 0.012 3.972 3.960 0.000 0.000 0.217 18 G HA3 0.012 3.972 3.960 0.000 0.000 0.217 18 G C 0.460 175.348 174.900 -0.021 0.000 1.143 18 G CA 0.250 45.341 45.100 -0.016 0.000 0.784 18 G HN 0.432 nan 8.290 nan 0.000 0.541 19 V N 1.868 121.764 119.914 -0.030 0.000 2.509 19 V HA 0.260 4.380 4.120 0.000 0.000 0.297 19 V C 1.611 177.702 176.094 -0.005 0.000 1.014 19 V CA 0.310 62.592 62.300 -0.030 0.000 1.127 19 V CB 0.552 32.356 31.823 -0.032 0.000 0.925 19 V HN 0.201 nan 8.190 nan 0.000 0.480 20 G N 4.466 113.262 108.800 -0.006 0.000 3.325 20 G HA2 -0.033 3.927 3.960 0.000 0.000 0.242 20 G HA3 -0.033 3.927 3.960 0.000 0.000 0.242 20 G C 1.173 176.089 174.900 0.027 0.000 1.120 20 G CA 0.180 45.285 45.100 0.009 0.000 1.778 20 G HN 1.007 nan 8.290 nan 0.000 0.610 21 K N -0.748 119.676 120.400 0.040 0.000 2.103 21 K HA -0.096 4.224 4.320 0.000 0.000 0.207 21 K C 2.159 178.802 176.600 0.071 0.000 1.048 21 K CA 1.634 57.963 56.287 0.070 0.000 0.930 21 K CB -0.255 32.298 32.500 0.089 0.000 0.716 21 K HN 0.127 nan 8.250 nan 0.000 0.444 22 S N 0.856 116.591 115.700 0.058 0.000 2.370 22 S HA -0.161 4.310 4.470 0.000 0.000 0.226 22 S C 2.129 176.749 174.600 0.034 0.000 1.033 22 S CA 1.232 59.463 58.200 0.051 0.000 1.011 22 S CB -0.561 62.664 63.200 0.042 0.000 0.852 22 S HN 0.466 nan 8.310 nan 0.000 0.457 23 C N 0.950 120.266 119.300 0.027 0.000 2.425 23 C HA -0.011 4.449 4.460 0.000 0.000 0.277 23 C C 2.482 177.482 174.990 0.018 0.000 1.280 23 C CA 0.532 59.559 59.018 0.016 0.000 1.744 23 C CB -1.317 26.430 27.740 0.013 0.000 1.989 23 C HN 0.507 nan 8.230 nan 0.000 0.491 24 L N 0.525 121.768 121.223 0.032 0.000 2.012 24 L HA -0.113 4.227 4.340 0.000 0.000 0.210 24 L C 2.286 179.161 176.870 0.008 0.000 1.073 24 L CA 1.897 56.758 54.840 0.035 0.000 0.748 24 L CB -0.703 41.398 42.059 0.069 0.000 0.891 24 L HN 0.315 nan 8.230 nan 0.000 0.431 25 L N -1.552 119.672 121.223 0.001 0.000 2.083 25 L HA -0.214 4.126 4.340 0.000 0.000 0.209 25 L C 2.478 179.321 176.870 -0.045 0.000 1.083 25 L CA 0.830 55.644 54.840 -0.042 0.000 0.752 25 L CB -0.710 41.344 42.059 -0.007 0.000 0.899 25 L HN 0.313 nan 8.230 nan 0.000 0.433 26 L N 0.284 121.492 121.223 -0.025 0.000 2.079 26 L HA -0.205 4.135 4.340 0.000 0.000 0.210 26 L C 2.734 179.589 176.870 -0.026 0.000 1.081 26 L CA 1.506 56.324 54.840 -0.037 0.000 0.752 26 L CB -0.446 41.592 42.059 -0.034 0.000 0.896 26 L HN 0.105 nan 8.230 nan 0.000 0.433 27 R N -1.101 119.402 120.500 0.006 0.000 2.105 27 R HA -0.214 4.127 4.340 0.000 0.000 0.239 27 R C 1.925 178.289 176.300 0.107 0.000 1.135 27 R CA 2.004 58.127 56.100 0.038 0.000 0.967 27 R CB -0.723 29.602 30.300 0.042 0.000 0.861 27 R HN 0.494 nan 8.270 nan 0.000 0.442 28 F N -0.364 119.545 119.950 -0.068 0.000 2.559 28 F HA 0.424 4.951 4.527 0.000 0.000 0.286 28 F C 0.565 176.330 175.800 -0.059 0.000 1.108 28 F CA -0.142 57.819 58.000 -0.065 0.000 1.436 28 F CB -0.579 38.371 39.000 -0.083 0.000 1.130 28 F HN -0.128 nan 8.300 nan 0.000 0.584 29 S N 1.647 117.111 115.700 -0.392 0.000 2.593 29 S HA -0.142 4.328 4.470 0.000 0.000 0.303 29 S C -0.481 173.890 174.600 -0.382 0.000 1.267 29 S CA -0.096 57.838 58.200 -0.444 0.000 1.047 29 S CB -0.310 62.765 63.200 -0.209 0.000 0.777 29 S HN 0.284 nan 8.310 nan 0.000 0.498 30 D N 4.921 125.104 120.400 -0.362 0.000 2.389 30 D HA 0.235 4.875 4.640 0.000 0.000 0.263 30 D C 0.449 176.671 176.300 -0.131 0.000 1.255 30 D CA 0.934 54.798 54.000 -0.226 0.000 0.914 30 D CB 0.034 40.723 40.800 -0.184 0.000 1.116 30 D HN 0.477 nan 8.370 nan 0.000 0.502 38 I N 0.332 120.997 120.570 0.157 0.000 6.480 38 I HA -0.225 3.945 4.170 0.000 0.000 0.126 38 I C -0.696 175.431 176.117 0.016 0.000 1.824 38 I CA 1.015 62.363 61.300 0.079 0.000 2.046 38 I CB -1.669 36.400 38.000 0.115 0.000 3.493 38 I HN 0.594 nan 8.210 nan 0.000 0.172 39 S N 1.508 117.192 115.700 -0.026 0.000 2.512 39 S HA 0.412 4.882 4.470 0.000 0.000 0.291 39 S C 0.449 175.003 174.600 -0.076 0.000 1.151 39 S CA -0.452 57.717 58.200 -0.051 0.000 1.120 39 S CB 1.010 64.172 63.200 -0.064 0.000 1.029 39 S HN 0.315 nan 8.310 nan 0.000 0.485 40 T N 3.856 118.380 114.554 -0.051 0.000 2.832 40 T HA 0.390 4.740 4.350 0.000 0.000 0.313 40 T C 0.203 174.886 174.700 -0.029 0.000 1.035 40 T CA -0.466 61.603 62.100 -0.051 0.000 0.950 40 T CB -0.350 68.504 68.868 -0.023 0.000 0.984 40 T HN 0.527 nan 8.240 nan 0.000 0.486 41 I N -0.158 120.392 120.570 -0.034 0.000 2.944 41 I HA 0.694 4.864 4.170 0.000 0.000 0.330 41 I C 0.711 176.833 176.117 0.008 0.000 1.482 41 I CA -0.907 60.388 61.300 -0.009 0.000 0.880 41 I CB 0.308 38.300 38.000 -0.013 0.000 1.728 41 I HN 0.721 nan 8.210 nan 0.000 0.561 42 G N 0.976 109.784 108.800 0.014 0.000 2.168 42 G HA2 0.432 4.392 3.960 0.000 0.000 0.066 42 G HA3 0.432 4.392 3.960 0.000 0.000 0.066 42 G C -1.099 173.835 174.900 0.056 0.000 0.769 42 G CA 0.289 45.447 45.100 0.096 0.000 1.176 42 G HN 0.911 nan 8.290 nan 0.000 0.423 43 V N -0.496 119.391 119.914 -0.045 0.000 2.624 43 V HA 0.641 4.761 4.120 0.000 0.000 0.294 43 V C -0.920 174.788 176.094 -0.642 0.000 1.077 43 V CA -0.253 61.963 62.300 -0.140 0.000 0.905 43 V CB 1.057 32.986 31.823 0.177 0.000 1.025 43 V HN 0.795 nan 8.190 nan 0.000 0.440 44 D N 3.708 123.865 120.400 -0.406 0.000 2.443 44 D HA 0.291 4.931 4.640 0.000 0.000 0.234 44 D C -0.675 175.335 176.300 -0.483 0.000 1.172 44 D CA 0.843 54.582 54.000 -0.434 0.000 0.878 44 D CB 0.384 41.099 40.800 -0.141 0.000 1.204 44 D HN 0.521 nan 8.370 nan 0.000 0.453 45 F N 1.072 120.990 119.950 -0.054 0.000 2.563 45 F HA 0.490 5.017 4.527 0.000 0.000 0.316 45 F C 0.345 176.124 175.800 -0.035 0.000 1.076 45 F CA -1.132 56.823 58.000 -0.075 0.000 0.921 45 F CB 1.998 40.889 39.000 -0.182 0.000 1.209 45 F HN -0.028 nan 8.300 nan 0.000 0.462 46 K N 3.782 124.305 120.400 0.206 0.000 2.565 46 K HA 0.534 4.854 4.320 0.000 0.000 0.249 46 K C -1.463 175.165 176.600 0.046 0.000 0.958 46 K CA -0.458 55.874 56.287 0.076 0.000 0.806 46 K CB 2.767 35.288 32.500 0.034 0.000 1.194 46 K HN 0.541 nan 8.250 nan 0.000 0.434 47 I N 3.195 123.752 120.570 -0.021 0.000 2.378 47 I HA 0.286 4.456 4.170 0.000 0.000 0.291 47 I C -0.392 175.655 176.117 -0.118 0.000 0.992 47 I CA -0.735 60.535 61.300 -0.050 0.000 1.154 47 I CB 1.510 39.456 38.000 -0.089 0.000 1.315 47 I HN 0.319 nan 8.210 nan 0.000 0.448 48 K N 4.048 124.385 120.400 -0.105 0.000 2.164 48 K HA 0.497 4.817 4.320 0.000 0.000 0.258 48 K C -0.676 175.886 176.600 -0.063 0.000 0.951 48 K CA -0.604 55.567 56.287 -0.193 0.000 0.844 48 K CB 1.872 34.221 32.500 -0.252 0.000 1.099 48 K HN 0.405 nan 8.250 nan 0.000 0.435 49 T N 2.325 116.840 114.554 -0.066 0.000 2.801 49 T HA 0.280 4.630 4.350 0.000 0.000 0.306 49 T C -0.708 174.079 174.700 0.145 0.000 1.020 49 T CA -0.705 61.413 62.100 0.031 0.000 0.948 49 T CB 0.299 69.168 68.868 0.001 0.000 0.962 49 T HN 0.389 nan 8.240 nan 0.000 0.465 50 V N 1.419 121.431 119.914 0.164 0.000 2.531 50 V HA 0.674 4.794 4.120 0.000 0.000 0.301 50 V C -0.432 175.737 176.094 0.125 0.000 1.034 50 V CA -1.244 61.163 62.300 0.179 0.000 0.865 50 V CB 1.819 33.772 31.823 0.217 0.000 0.995 50 V HN 0.639 nan 8.190 nan 0.000 0.424 51 E N 3.800 124.060 120.200 0.100 0.000 2.152 51 E HA 0.548 4.898 4.350 0.000 0.000 0.285 51 E C -1.179 175.458 176.600 0.063 0.000 1.043 51 E CA -0.268 56.179 56.400 0.080 0.000 0.839 51 E CB 1.204 30.945 29.700 0.067 0.000 1.069 51 E HN 0.737 nan 8.360 nan 0.000 0.399 52 L N 5.403 126.659 121.223 0.054 0.000 2.313 52 L HA 0.286 4.626 4.340 0.000 0.000 0.273 52 L C -1.044 175.834 176.870 0.013 0.000 1.028 52 L CA -0.290 54.566 54.840 0.026 0.000 0.871 52 L CB 1.026 43.092 42.059 0.012 0.000 1.242 52 L HN 0.625 nan 8.230 nan 0.000 0.434 53 D N 3.066 123.478 120.400 0.020 0.000 3.133 53 D HA -0.171 4.469 4.640 0.000 0.000 0.239 53 D C 1.339 177.663 176.300 0.039 0.000 1.136 53 D CA 1.121 55.134 54.000 0.021 0.000 0.898 53 D CB -1.023 39.783 40.800 0.010 0.000 0.959 53 D HN 0.937 nan 8.370 nan 0.000 0.415 54 G N 0.344 109.170 108.800 0.043 0.000 2.335 54 G HA2 -0.419 3.541 3.960 0.000 0.000 0.264 54 G HA3 -0.419 3.541 3.960 0.000 0.000 0.264 54 G C 0.449 175.395 174.900 0.077 0.000 0.990 54 G CA 1.083 46.215 45.100 0.053 0.000 0.647 54 G HN 0.445 nan 8.290 nan 0.000 0.561 55 K N 2.392 122.849 120.400 0.094 0.000 2.206 55 K HA 0.328 4.649 4.320 0.000 0.000 0.268 55 K C 0.485 177.179 176.600 0.157 0.000 1.111 55 K CA -0.054 56.334 56.287 0.168 0.000 0.955 55 K CB 0.311 32.943 32.500 0.220 0.000 1.406 55 K HN 0.260 nan 8.250 nan 0.000 0.427 56 T N 1.008 115.650 114.554 0.147 0.000 2.908 56 T HA 0.030 4.380 4.350 0.000 0.000 0.301 56 T C 0.458 175.253 174.700 0.159 0.000 1.019 56 T CA -0.137 62.043 62.100 0.135 0.000 1.152 56 T CB 0.735 69.681 68.868 0.130 0.000 0.966 56 T HN 0.097 nan 8.240 nan 0.000 0.540 57 V N 5.221 125.202 119.914 0.112 0.000 2.350 57 V HA 0.265 4.385 4.120 0.000 0.000 0.285 57 V C 0.008 176.120 176.094 0.031 0.000 1.014 57 V CA -0.802 61.536 62.300 0.063 0.000 0.831 57 V CB 1.349 33.234 31.823 0.104 0.000 1.000 57 V HN 0.671 nan 8.190 nan 0.000 0.433 58 K N 6.427 126.796 120.400 -0.052 0.000 2.267 58 K HA 0.442 4.762 4.320 0.000 0.000 0.282 58 K C -0.703 175.856 176.600 -0.068 0.000 1.078 58 K CA -0.166 56.057 56.287 -0.107 0.000 0.903 58 K CB 1.347 33.669 32.500 -0.296 0.000 1.111 58 K HN 0.529 nan 8.250 nan 0.000 0.475 59 L N 3.458 124.709 121.223 0.047 0.000 2.270 59 L HA 0.209 4.549 4.340 0.000 0.000 0.286 59 L C 0.593 177.546 176.870 0.138 0.000 1.059 59 L CA -0.307 54.635 54.840 0.171 0.000 0.839 59 L CB 0.868 43.095 42.059 0.279 0.000 1.221 59 L HN 0.412 nan 8.230 nan 0.000 0.431 60 Q N 4.485 124.377 119.800 0.153 0.000 2.314 60 Q HA 0.423 4.764 4.340 0.000 0.000 0.257 60 Q C -0.893 175.326 176.000 0.365 0.000 0.975 60 Q CA -0.393 55.513 55.803 0.172 0.000 0.933 60 Q CB 0.960 29.788 28.738 0.151 0.000 1.195 60 Q HN 0.571 nan 8.270 nan 0.000 0.426 61 I N 4.155 124.940 120.570 0.358 0.000 2.339 61 I HA 0.186 4.356 4.170 0.000 0.000 0.290 61 I C -0.924 175.588 176.117 0.658 0.000 0.994 61 I CA -0.749 60.848 61.300 0.495 0.000 1.191 61 I CB 0.759 38.976 38.000 0.362 0.000 1.343 61 I HN 0.618 nan 8.210 nan 0.000 0.458 62 W N 5.153 126.671 121.300 0.363 0.000 2.226 62 W HA 0.187 4.847 4.660 0.000 0.000 0.379 62 W C 0.623 177.359 176.519 0.362 0.000 0.923 62 W CA -0.889 56.757 57.345 0.502 0.000 1.524 62 W CB -0.238 29.513 29.460 0.485 0.000 1.552 62 W HN 0.385 nan 8.180 nan 0.000 0.337 63 D N 1.969 122.628 120.400 0.432 0.000 2.736 63 D HA -0.076 4.564 4.640 0.000 0.000 0.228 63 D C 0.734 177.184 176.300 0.251 0.000 1.077 63 D CA 0.414 54.585 54.000 0.284 0.000 1.096 63 D CB -0.118 40.786 40.800 0.173 0.000 1.138 63 D HN 0.062 nan 8.370 nan 0.000 0.461 64 T N -0.056 114.708 114.554 0.350 0.000 2.932 64 T HA 0.457 4.807 4.350 0.000 0.000 0.312 64 T C -0.053 174.784 174.700 0.229 0.000 1.071 64 T CA 0.097 62.379 62.100 0.303 0.000 1.128 64 T CB 0.654 69.759 68.868 0.396 0.000 0.984 64 T HN 0.305 nan 8.240 nan 0.000 0.549 65 A N 2.085 125.005 122.820 0.168 0.000 2.566 65 A HA 0.991 5.311 4.320 0.000 0.000 0.291 65 A C 0.055 177.748 177.584 0.182 0.000 1.278 65 A CA -0.335 51.809 52.037 0.178 0.000 0.711 65 A CB 1.185 20.260 19.000 0.126 0.000 1.332 65 A HN 1.772 nan 8.150 nan 0.000 0.478 66 G N -1.960 106.995 108.800 0.259 0.000 2.238 66 G HA2 0.492 4.452 3.960 0.000 0.000 0.276 66 G HA3 0.492 4.452 3.960 0.000 0.000 0.276 66 G C -0.931 174.276 174.900 0.511 0.000 1.744 66 G CA 0.527 45.842 45.100 0.358 0.000 0.912 66 G HN 1.010 nan 8.290 nan 0.000 0.744 67 Q N 0.390 120.355 119.800 0.275 0.000 2.046 67 Q HA 0.226 4.566 4.340 0.000 0.000 0.226 67 Q C 1.449 177.451 176.000 0.003 0.000 0.755 67 Q CA 1.450 57.307 55.803 0.090 0.000 0.924 67 Q CB 0.524 29.292 28.738 0.050 0.000 1.188 67 Q HN 0.799 nan 8.270 nan 0.000 0.450 68 E N -0.009 120.239 120.200 0.079 0.000 2.357 68 E HA 0.020 4.370 4.350 0.000 0.000 0.190 68 E C 0.795 177.441 176.600 0.077 0.000 1.022 68 E CA -0.054 56.361 56.400 0.024 0.000 1.068 68 E CB -0.403 29.310 29.700 0.022 0.000 1.465 68 E HN 0.149 nan 8.360 nan 0.000 0.503 69 R N 0.582 121.136 120.500 0.090 0.000 2.688 69 R HA -0.048 4.292 4.340 0.000 0.000 0.214 69 R C 0.565 176.930 176.300 0.108 0.000 1.592 69 R CA 0.214 56.354 56.100 0.066 0.000 1.418 69 R CB -0.826 29.485 30.300 0.018 0.000 0.919 69 R HN 0.131 nan 8.270 nan 0.000 0.495 70 F N 1.529 121.435 119.950 -0.072 0.000 2.161 70 F HA -0.092 4.435 4.527 0.000 0.000 0.300 70 F C 2.347 178.025 175.800 -0.204 0.000 1.089 70 F CA 1.125 59.056 58.000 -0.115 0.000 1.282 70 F CB -0.206 38.765 39.000 -0.049 0.000 1.010 70 F HN 0.098 nan 8.300 nan 0.000 0.485 71 R N -1.179 119.351 120.500 0.050 0.000 2.073 71 R HA -0.174 4.166 4.340 0.000 0.000 0.234 71 R C 2.373 178.602 176.300 -0.117 0.000 1.134 71 R CA 1.917 57.994 56.100 -0.038 0.000 0.952 71 R CB -0.977 29.326 30.300 0.005 0.000 0.850 71 R HN 0.200 nan 8.270 nan 0.000 0.433 72 T N 0.677 115.170 114.554 -0.102 0.000 2.812 72 T HA -0.041 4.309 4.350 0.000 0.000 0.264 72 T C 1.853 176.369 174.700 -0.307 0.000 1.042 72 T CA 0.775 62.808 62.100 -0.113 0.000 1.140 72 T CB 0.014 68.858 68.868 -0.041 0.000 0.870 72 T HN 0.013 nan 8.240 nan 0.000 0.445 73 I N 2.280 122.531 120.570 -0.531 0.000 2.208 73 I HA -0.135 4.035 4.170 0.000 0.000 0.245 73 I C 2.882 178.392 176.117 -1.010 0.000 1.097 73 I CA 2.200 62.888 61.300 -1.021 0.000 1.363 73 I CB -1.733 35.865 38.000 -0.670 0.000 1.051 73 I HN 0.522 nan 8.210 nan 0.000 0.413 74 T N -2.575 111.403 114.554 -0.960 0.000 2.737 74 T HA -0.127 4.223 4.350 0.000 0.000 0.265 74 T C 2.153 176.199 174.700 -1.089 0.000 1.038 74 T CA 1.624 62.861 62.100 -1.440 0.000 1.144 74 T CB -0.582 67.445 68.868 -1.401 0.000 0.866 74 T HN 0.178 nan 8.240 nan 0.000 0.434 75 S N 0.583 115.988 115.700 -0.490 0.000 2.357 75 S HA -0.044 4.426 4.470 0.000 0.000 0.221 75 S C 2.438 177.081 174.600 0.071 0.000 1.031 75 S CA 1.372 59.563 58.200 -0.015 0.000 0.982 75 S CB -0.804 62.486 63.200 0.150 0.000 0.853 75 S HN 0.561 nan 8.310 nan 0.000 0.458 76 S N -0.076 115.698 115.700 0.123 0.000 2.357 76 S HA 0.008 4.478 4.470 0.000 0.000 0.221 76 S C 1.637 176.377 174.600 0.234 0.000 1.031 76 S CA 1.220 59.547 58.200 0.212 0.000 0.982 76 S CB -0.434 62.918 63.200 0.254 0.000 0.853 76 S HN 0.659 nan 8.310 nan 0.000 0.458 77 Y N 0.249 120.546 120.300 -0.004 0.000 2.163 77 Y HA -0.038 4.512 4.550 0.000 0.000 0.288 77 Y C 2.302 178.200 175.900 -0.002 0.000 1.136 77 Y CA 0.411 58.569 58.100 0.097 0.000 1.147 77 Y CB -1.098 37.492 38.460 0.217 0.000 0.987 77 Y HN 0.265 nan 8.280 nan 0.000 0.509 78 Y N 1.092 121.416 120.300 0.041 0.000 2.224 78 Y HA -0.220 4.330 4.550 0.000 0.000 0.289 78 Y C 2.454 178.296 175.900 -0.098 0.000 1.146 78 Y CA 1.160 59.225 58.100 -0.060 0.000 1.182 78 Y CB -1.101 37.333 38.460 -0.043 0.000 0.983 78 Y HN 0.255 nan 8.280 nan 0.000 0.524 79 R N 0.098 120.657 120.500 0.099 0.000 2.105 79 R HA -0.050 4.290 4.340 0.000 0.000 0.239 79 R C 1.546 177.786 176.300 -0.099 0.000 1.135 79 R CA 1.391 57.498 56.100 0.012 0.000 0.967 79 R CB -1.143 29.175 30.300 0.030 0.000 0.861 79 R HN 0.238 nan 8.270 nan 0.000 0.442 80 G N 1.226 109.924 108.800 -0.170 0.000 3.213 80 G HA2 0.191 4.151 3.960 0.000 0.000 0.263 80 G HA3 0.191 4.151 3.960 0.000 0.000 0.263 80 G C -0.967 173.733 174.900 -0.333 0.000 0.829 80 G CA -0.460 44.499 45.100 -0.235 0.000 1.983 80 G HN 0.151 nan 8.290 nan 0.000 0.616 81 S N 0.409 115.916 115.700 -0.322 0.000 2.566 81 S HA 0.316 4.786 4.470 0.000 0.000 0.324 81 S C -0.014 174.427 174.600 -0.264 0.000 1.081 81 S CA -0.662 57.388 58.200 -0.250 0.000 1.105 81 S CB 0.789 63.895 63.200 -0.157 0.000 0.981 81 S HN 0.641 nan 8.310 nan 0.000 0.464 82 H N 0.917 119.945 119.070 -0.070 0.000 2.549 82 H HA 0.534 5.090 4.556 0.000 0.000 0.279 82 H C 0.887 176.132 175.328 -0.139 0.000 1.018 82 H CA -0.170 55.818 56.048 -0.100 0.000 1.175 82 H CB 0.520 30.208 29.762 -0.123 0.000 1.485 82 H HN 0.649 nan 8.280 nan 0.000 0.543 83 G N 0.486 109.294 108.800 0.013 0.000 2.503 83 G HA2 0.427 4.387 3.960 0.000 0.000 0.305 83 G HA3 0.427 4.387 3.960 0.000 0.000 0.305 83 G C -1.489 173.366 174.900 -0.075 0.000 1.575 83 G CA -0.870 44.188 45.100 -0.070 0.000 0.890 83 G HN 0.159 nan 8.290 nan 0.000 0.612 84 I N 2.576 123.089 120.570 -0.096 0.000 2.563 84 I HA 0.237 4.407 4.170 0.000 0.000 0.276 84 I C -0.523 175.565 176.117 -0.048 0.000 1.074 84 I CA -0.678 60.579 61.300 -0.072 0.000 1.124 84 I CB 1.591 39.525 38.000 -0.110 0.000 1.225 84 I HN 0.234 nan 8.210 nan 0.000 0.482 85 I N 6.476 127.028 120.570 -0.029 0.000 2.352 85 I HA 0.122 4.292 4.170 0.000 0.000 0.303 85 I C 0.610 176.795 176.117 0.114 0.000 1.194 85 I CA 0.342 61.652 61.300 0.016 0.000 1.518 85 I CB -0.784 37.247 38.000 0.052 0.000 1.489 85 I HN 0.381 nan 8.210 nan 0.000 0.702 86 I N 4.868 125.494 120.570 0.092 0.000 2.588 86 I HA 0.172 4.342 4.170 0.000 0.000 0.283 86 I C 0.038 176.242 176.117 0.145 0.000 1.119 86 I CA -0.064 61.306 61.300 0.116 0.000 1.419 86 I CB 0.461 38.518 38.000 0.096 0.000 1.394 86 I HN 0.082 nan 8.210 nan 0.000 0.562 87 V N 6.459 126.457 119.914 0.140 0.000 2.789 87 V HA 0.425 4.545 4.120 0.000 0.000 0.311 87 V C -0.559 175.659 176.094 0.207 0.000 1.073 87 V CA -0.722 61.703 62.300 0.209 0.000 0.921 87 V CB 1.716 33.650 31.823 0.185 0.000 1.009 87 V HN 0.697 nan 8.190 nan 0.000 0.426 88 Y N 0.107 120.424 120.300 0.028 0.000 2.833 88 Y HA 0.809 5.359 4.550 0.000 0.000 0.323 88 Y C -0.656 175.268 175.900 0.040 0.000 1.220 88 Y CA -1.202 56.923 58.100 0.042 0.000 1.174 88 Y CB 1.316 39.901 38.460 0.209 0.000 1.404 88 Y HN 0.463 nan 8.280 nan 0.000 0.607 89 D N -0.038 120.113 120.400 -0.414 0.000 2.248 89 D HA 0.350 4.990 4.640 0.000 0.000 0.246 89 D C -0.694 175.181 176.300 -0.708 0.000 1.027 89 D CA -0.410 53.293 54.000 -0.495 0.000 0.853 89 D CB 2.507 43.199 40.800 -0.180 0.000 1.243 89 D HN 0.483 nan 8.370 nan 0.000 0.462 90 V N 2.588 122.191 119.914 -0.519 0.000 2.982 90 V HA 0.183 4.303 4.120 0.000 0.000 0.368 90 V C 0.837 176.841 176.094 -0.150 0.000 1.350 90 V CA 0.163 62.275 62.300 -0.313 0.000 1.251 90 V CB 0.675 32.364 31.823 -0.224 0.000 1.284 90 V HN 0.644 nan 8.190 nan 0.000 0.533 91 T N -1.660 112.815 114.554 -0.132 0.000 3.417 91 T HA 0.138 4.488 4.350 0.000 0.000 0.279 91 T C 0.045 174.713 174.700 -0.053 0.000 0.918 91 T CA -0.062 61.994 62.100 -0.074 0.000 1.005 91 T CB 0.722 69.550 68.868 -0.067 0.000 1.212 91 T HN 0.313 nan 8.240 nan 0.000 0.510 92 D N 2.466 122.831 120.400 -0.059 0.000 2.458 92 D HA 0.190 4.830 4.640 0.000 0.000 0.258 92 D C 0.606 176.903 176.300 -0.005 0.000 1.134 92 D CA -0.159 53.824 54.000 -0.029 0.000 0.915 92 D CB 1.453 42.235 40.800 -0.030 0.000 1.028 92 D HN 0.259 nan 8.370 nan 0.000 0.508 93 Q N 1.138 120.949 119.800 0.019 0.000 2.449 93 Q HA -0.230 4.110 4.340 0.000 0.000 0.214 93 Q C 1.403 177.460 176.000 0.095 0.000 0.986 93 Q CA 1.235 57.086 55.803 0.079 0.000 0.893 93 Q CB 0.361 29.142 28.738 0.072 0.000 0.940 93 Q HN 0.207 nan 8.270 nan 0.000 0.477 94 E N 0.122 120.349 120.200 0.044 0.000 2.118 94 E HA -0.174 4.176 4.350 0.000 0.000 0.195 94 E C 1.786 178.403 176.600 0.028 0.000 0.992 94 E CA 1.648 58.065 56.400 0.028 0.000 0.804 94 E CB -0.452 29.253 29.700 0.007 0.000 0.741 94 E HN 0.315 nan 8.360 nan 0.000 0.458 95 S N -0.966 114.755 115.700 0.035 0.000 2.359 95 S HA -0.183 4.287 4.470 0.000 0.000 0.224 95 S C 1.921 176.572 174.600 0.086 0.000 1.035 95 S CA 1.235 59.447 58.200 0.021 0.000 1.018 95 S CB -0.736 62.466 63.200 0.003 0.000 0.876 95 S HN 0.436 nan 8.310 nan 0.000 0.448 96 F N 3.248 123.236 119.950 0.063 0.000 2.171 96 F HA -0.003 4.524 4.527 0.000 0.000 0.300 96 F C 2.131 177.912 175.800 -0.031 0.000 1.090 96 F CA 1.658 59.726 58.000 0.113 0.000 1.293 96 F CB -0.734 38.391 39.000 0.208 0.000 1.013 96 F HN 0.281 nan 8.300 nan 0.000 0.486 97 N N 0.565 119.195 118.700 -0.117 0.000 2.149 97 N HA -0.148 4.592 4.740 0.000 0.000 0.188 97 N C 2.149 177.545 175.510 -0.191 0.000 1.019 97 N CA 1.331 54.261 53.050 -0.201 0.000 0.857 97 N CB -0.948 37.503 38.487 -0.060 0.000 0.997 97 N HN 0.475 nan 8.380 nan 0.000 0.426 98 G N 1.146 109.870 108.800 -0.126 0.000 2.442 98 G HA2 -0.176 3.784 3.960 0.000 0.000 0.219 98 G HA3 -0.176 3.784 3.960 0.000 0.000 0.219 98 G C 1.721 176.579 174.900 -0.070 0.000 1.141 98 G CA 0.769 45.819 45.100 -0.084 0.000 0.763 98 G HN 0.197 nan 8.290 nan 0.000 0.554 99 V N 0.909 120.721 119.914 -0.170 0.000 2.392 99 V HA -0.209 3.911 4.120 0.000 0.000 0.249 99 V C 2.719 178.869 176.094 0.095 0.000 1.059 99 V CA 2.161 64.430 62.300 -0.051 0.000 1.051 99 V CB -0.490 31.241 31.823 -0.153 0.000 0.658 99 V HN 0.388 nan 8.190 nan 0.000 0.455 100 K N -0.204 120.184 120.400 -0.021 0.000 2.032 100 K HA -0.185 4.135 4.320 0.000 0.000 0.209 100 K C 2.213 178.914 176.600 0.169 0.000 1.048 100 K CA 1.979 58.355 56.287 0.149 0.000 0.927 100 K CB -0.294 32.159 32.500 -0.078 0.000 0.712 100 K HN 0.398 nan 8.250 nan 0.000 0.441 101 M N -0.480 119.209 119.600 0.148 0.000 2.200 101 M HA -0.132 4.348 4.480 0.000 0.000 0.265 101 M C 1.553 178.001 176.300 0.247 0.000 1.066 101 M CA 1.444 56.855 55.300 0.184 0.000 1.127 101 M CB -0.059 32.656 32.600 0.191 0.000 1.379 101 M HN 0.183 nan 8.290 nan 0.000 0.420 102 W N 0.419 121.747 121.300 0.047 0.000 2.363 102 W HA -0.170 4.490 4.660 0.000 0.000 0.296 102 W C 1.847 178.371 176.519 0.008 0.000 1.212 102 W CA 1.017 58.379 57.345 0.029 0.000 1.260 102 W CB -0.636 28.827 29.460 0.005 0.000 1.131 102 W HN 0.180 nan 8.180 nan 0.000 0.530 103 L N -0.113 121.230 121.223 0.199 0.000 2.079 103 L HA -0.239 4.101 4.340 0.000 0.000 0.210 103 L C 2.459 179.351 176.870 0.035 0.000 1.081 103 L CA 1.931 56.819 54.840 0.081 0.000 0.752 103 L CB -1.395 40.698 42.059 0.058 0.000 0.896 103 L HN -0.002 nan 8.230 nan 0.000 0.433 104 Q N -0.504 119.331 119.800 0.057 0.000 2.135 104 Q HA -0.205 4.135 4.340 0.000 0.000 0.204 104 Q C 2.073 178.102 176.000 0.048 0.000 0.981 104 Q CA 1.498 57.328 55.803 0.044 0.000 0.856 104 Q CB -0.038 28.735 28.738 0.058 0.000 0.902 104 Q HN 0.407 nan 8.270 nan 0.000 0.425 105 E N 0.053 120.271 120.200 0.030 0.000 2.058 105 E HA -0.173 4.177 4.350 0.000 0.000 0.194 105 E C 2.050 178.763 176.600 0.189 0.000 0.997 105 E CA 1.366 57.832 56.400 0.111 0.000 0.801 105 E CB -0.294 29.344 29.700 -0.104 0.000 0.746 105 E HN 0.521 nan 8.360 nan 0.000 0.450 106 I N 1.469 122.047 120.570 0.013 0.000 2.264 106 I HA -0.265 3.905 4.170 0.000 0.000 0.248 106 I C 1.745 177.875 176.117 0.021 0.000 1.111 106 I CA 1.165 62.449 61.300 -0.025 0.000 1.382 106 I CB -0.364 37.568 38.000 -0.114 0.000 1.060 106 I HN -0.053 nan 8.210 nan 0.000 0.418 107 D N 0.754 121.161 120.400 0.011 0.000 2.149 107 D HA -0.147 4.493 4.640 0.000 0.000 0.198 107 D C 2.218 178.506 176.300 -0.019 0.000 0.990 107 D CA 1.252 55.246 54.000 -0.009 0.000 0.839 107 D CB -0.092 40.701 40.800 -0.011 0.000 0.948 107 D HN 0.256 nan 8.370 nan 0.000 0.460 108 R N -1.552 118.939 120.500 -0.016 0.000 2.334 108 R HA 0.147 4.487 4.340 0.000 0.000 0.212 108 R C 0.941 177.096 176.300 -0.242 0.000 0.897 108 R CA 0.047 56.066 56.100 -0.135 0.000 1.056 108 R CB 0.429 30.606 30.300 -0.205 0.000 1.046 108 R HN 0.262 nan 8.270 nan 0.000 0.513 109 Y N -0.825 119.489 120.300 0.024 0.000 2.498 109 Y HA 0.381 4.931 4.550 0.000 0.000 0.259 109 Y C 0.564 176.494 175.900 0.050 0.000 1.086 109 Y CA -0.256 57.879 58.100 0.059 0.000 1.287 109 Y CB 1.050 39.605 38.460 0.157 0.000 1.146 109 Y HN -0.120 nan 8.280 nan 0.000 0.523 110 A N 0.422 123.324 122.820 0.137 0.000 2.310 110 A HA 0.507 4.827 4.320 0.000 0.000 0.304 110 A C -0.112 177.466 177.584 -0.011 0.000 1.231 110 A CA -0.532 51.528 52.037 0.038 0.000 0.799 110 A CB 0.054 19.046 19.000 -0.013 0.000 1.162 110 A HN 0.061 nan 8.150 nan 0.000 0.486 111 T N 1.988 116.526 114.554 -0.027 0.000 2.946 111 T HA 0.055 4.405 4.350 0.000 0.000 0.311 111 T C 1.747 176.421 174.700 -0.043 0.000 1.063 111 T CA 0.839 62.916 62.100 -0.037 0.000 1.139 111 T CB 0.641 69.486 68.868 -0.039 0.000 0.994 111 T HN 0.739 nan 8.240 nan 0.000 0.547 112 S N 2.358 118.033 115.700 -0.041 0.000 2.453 112 S HA -0.211 4.259 4.470 0.000 0.000 0.250 112 S C 2.253 176.826 174.600 -0.046 0.000 1.044 112 S CA 1.881 60.055 58.200 -0.043 0.000 1.010 112 S CB -0.583 62.594 63.200 -0.038 0.000 0.793 112 S HN 0.839 nan 8.310 nan 0.000 0.493 113 T N 1.702 116.229 114.554 -0.046 0.000 2.788 113 T HA -0.034 4.316 4.350 0.000 0.000 0.268 113 T C 0.830 175.496 174.700 -0.057 0.000 1.044 113 T CA 0.628 62.699 62.100 -0.047 0.000 1.139 113 T CB -0.353 68.487 68.868 -0.046 0.000 0.867 113 T HN 0.254 nan 8.240 nan 0.000 0.454 114 V N 4.216 124.091 119.914 -0.066 0.000 2.555 114 V HA -0.036 4.084 4.120 0.000 0.000 0.299 114 V C 0.385 176.436 176.094 -0.072 0.000 1.012 114 V CA 0.198 62.453 62.300 -0.076 0.000 1.180 114 V CB -1.227 30.545 31.823 -0.086 0.000 0.887 114 V HN 0.344 nan 8.190 nan 0.000 0.476 115 L N 6.461 127.641 121.223 -0.072 0.000 2.319 115 L HA 0.504 4.844 4.340 0.000 0.000 0.280 115 L C 0.637 177.458 176.870 -0.082 0.000 1.099 115 L CA -0.416 54.380 54.840 -0.073 0.000 0.828 115 L CB -0.005 42.007 42.059 -0.078 0.000 1.150 115 L HN 0.704 nan 8.230 nan 0.000 0.442 116 K N 3.890 124.245 120.400 -0.075 0.000 2.512 116 K HA 0.914 5.234 4.320 0.000 0.000 0.272 116 K C -0.777 175.785 176.600 -0.063 0.000 1.033 116 K CA -0.926 55.317 56.287 -0.074 0.000 1.096 116 K CB 1.736 34.195 32.500 -0.067 0.000 1.498 116 K HN 0.540 nan 8.250 nan 0.000 0.629 117 L N -0.840 120.362 121.223 -0.035 0.000 2.921 117 L HA 0.380 4.720 4.340 0.000 0.000 0.261 117 L C -2.248 174.660 176.870 0.064 0.000 0.984 117 L CA -1.004 53.841 54.840 0.008 0.000 0.951 117 L CB 1.866 43.908 42.059 -0.028 0.000 1.495 117 L HN 0.642 nan 8.230 nan 0.000 0.414 118 L N 2.309 123.628 121.223 0.159 0.000 2.354 118 L HA 0.912 5.252 4.340 0.000 0.000 0.264 118 L C -1.316 175.811 176.870 0.428 0.000 1.008 118 L CA -0.431 54.521 54.840 0.186 0.000 0.819 118 L CB 2.221 44.322 42.059 0.069 0.000 1.339 118 L HN 0.355 nan 8.230 nan 0.000 0.420 119 V N 1.436 121.559 119.914 0.349 0.000 2.962 119 V HA 0.816 4.936 4.120 0.000 0.000 0.313 119 V C 0.027 176.554 176.094 0.722 0.000 1.099 119 V CA -0.570 62.066 62.300 0.560 0.000 0.971 119 V CB 1.801 33.849 31.823 0.376 0.000 1.028 119 V HN 0.876 nan 8.190 nan 0.000 0.430 120 G N 2.587 111.897 108.800 0.850 0.000 2.370 120 G HA2 0.607 4.567 3.960 0.000 0.000 0.317 120 G HA3 0.607 4.567 3.960 0.000 0.000 0.317 120 G C -0.535 174.545 174.900 0.300 0.000 1.162 120 G CA -0.510 45.007 45.100 0.696 0.000 0.922 120 G HN 0.741 nan 8.290 nan 0.000 0.454 121 N N 1.310 120.084 118.700 0.124 0.000 2.989 121 N HA 0.304 5.044 4.740 0.000 0.000 0.338 121 N C -0.123 175.363 175.510 -0.040 0.000 1.369 121 N CA -0.898 52.164 53.050 0.020 0.000 0.794 121 N CB 0.633 39.098 38.487 -0.036 0.000 1.359 121 N HN 0.155 nan 8.380 nan 0.000 0.609 122 K N -0.557 119.814 120.400 -0.049 0.000 3.196 122 K HA -0.189 4.131 4.320 0.000 0.000 0.261 122 K C 0.680 177.260 176.600 -0.033 0.000 0.872 122 K CA 0.259 56.515 56.287 -0.052 0.000 0.645 122 K CB -2.251 30.195 32.500 -0.091 0.000 1.433 122 K HN 0.674 nan 8.250 nan 0.000 0.471 123 C N -0.376 118.920 119.300 -0.006 0.000 2.697 123 C HA 0.107 4.567 4.460 0.000 0.000 0.267 123 C C 1.418 176.405 174.990 -0.004 0.000 1.278 123 C CA -0.263 58.758 59.018 0.006 0.000 1.708 123 C CB -0.201 27.554 27.740 0.025 0.000 1.860 123 C HN 0.394 nan 8.230 nan 0.000 0.589 124 D N 0.091 120.486 120.400 -0.008 0.000 2.388 124 D HA 0.082 4.722 4.640 0.000 0.000 0.208 124 D C 0.539 176.833 176.300 -0.011 0.000 1.035 124 D CA 0.351 54.345 54.000 -0.009 0.000 0.875 124 D CB 0.269 41.064 40.800 -0.008 0.000 0.984 124 D HN 0.384 nan 8.370 nan 0.000 0.508 125 L N 1.749 122.964 121.223 -0.013 0.000 2.923 125 L HA 0.185 4.525 4.340 0.000 0.000 0.231 125 L C 1.103 177.966 176.870 -0.013 0.000 1.300 125 L CA 0.049 54.881 54.840 -0.014 0.000 1.184 125 L CB 0.007 42.056 42.059 -0.017 0.000 1.511 125 L HN -0.310 nan 8.230 nan 0.000 0.448 126 K N -0.498 119.896 120.400 -0.009 0.000 2.432 126 K HA 0.014 4.334 4.320 0.000 0.000 0.196 126 K C 0.609 177.206 176.600 -0.005 0.000 1.038 126 K CA 0.585 56.869 56.287 -0.005 0.000 0.986 126 K CB 0.290 32.788 32.500 -0.003 0.000 0.782 126 K HN 0.535 nan 8.250 nan 0.000 0.485 127 D N 0.925 121.321 120.400 -0.006 0.000 2.378 127 D HA -0.068 4.572 4.640 0.000 0.000 0.227 127 D C 0.475 176.771 176.300 -0.006 0.000 1.012 127 D CA 1.025 55.022 54.000 -0.005 0.000 0.905 127 D CB 0.315 41.111 40.800 -0.006 0.000 0.895 127 D HN 0.185 nan 8.370 nan 0.000 0.532 128 K N 0.177 120.572 120.400 -0.008 0.000 2.722 128 K HA 0.082 4.402 4.320 0.000 0.000 0.174 128 K C 0.505 177.097 176.600 -0.013 0.000 1.173 128 K CA -0.254 56.027 56.287 -0.009 0.000 1.143 128 K CB 1.365 33.858 32.500 -0.011 0.000 0.850 128 K HN 0.042 nan 8.250 nan 0.000 0.477 129 R N -0.650 119.843 120.500 -0.012 0.000 2.896 129 R HA 0.414 4.754 4.340 0.000 0.000 0.258 129 R C 0.446 176.738 176.300 -0.014 0.000 1.240 129 R CA -0.532 55.558 56.100 -0.017 0.000 1.109 129 R CB 0.152 30.445 30.300 -0.012 0.000 1.081 129 R HN -0.135 nan 8.270 nan 0.000 0.562 130 V N -1.073 118.832 119.914 -0.016 0.000 5.713 130 V HA 0.104 4.224 4.120 0.000 0.000 0.090 130 V C 0.056 176.144 176.094 -0.009 0.000 0.847 130 V CA 0.060 62.353 62.300 -0.011 0.000 1.307 130 V CB 0.222 32.038 31.823 -0.013 0.000 2.300 130 V HN 0.689 nan 8.190 nan 0.000 0.453 131 V N 1.264 121.166 119.914 -0.020 0.000 2.557 131 V HA 0.253 4.374 4.120 0.000 0.000 0.301 131 V C -0.013 176.072 176.094 -0.015 0.000 1.026 131 V CA -0.075 62.196 62.300 -0.049 0.000 1.137 131 V CB -0.418 31.316 31.823 -0.148 0.000 0.917 131 V HN 0.628 nan 8.190 nan 0.000 0.484 132 E N 2.652 122.848 120.200 -0.007 0.000 2.312 132 E HA 0.189 4.539 4.350 0.000 0.000 0.259 132 E C 0.245 176.911 176.600 0.111 0.000 1.122 132 E CA -0.405 56.032 56.400 0.061 0.000 0.922 132 E CB 0.658 30.392 29.700 0.057 0.000 1.109 132 E HN 0.822 nan 8.360 nan 0.000 0.442 133 Y N 1.720 122.050 120.300 0.051 0.000 2.207 133 Y HA -0.230 4.320 4.550 0.000 0.000 0.287 133 Y C 1.291 177.245 175.900 0.091 0.000 1.156 133 Y CA 1.990 60.155 58.100 0.108 0.000 1.182 133 Y CB -0.073 38.444 38.460 0.094 0.000 0.979 133 Y HN 0.508 nan 8.280 nan 0.000 0.521 134 D N -0.620 119.724 120.400 -0.093 0.000 2.144 134 D HA -0.147 4.493 4.640 0.000 0.000 0.200 134 D C 2.416 178.639 176.300 -0.128 0.000 0.978 134 D CA 1.615 55.503 54.000 -0.187 0.000 0.833 134 D CB -0.553 40.204 40.800 -0.071 0.000 0.961 134 D HN 0.331 nan 8.370 nan 0.000 0.470 135 V N 1.420 121.280 119.914 -0.091 0.000 2.332 135 V HA -0.228 3.892 4.120 0.000 0.000 0.248 135 V C 2.544 178.594 176.094 -0.073 0.000 1.055 135 V CA 1.868 64.120 62.300 -0.080 0.000 1.038 135 V CB -1.039 30.704 31.823 -0.133 0.000 0.651 135 V HN 0.194 nan 8.190 nan 0.000 0.450 136 A N 0.229 122.938 122.820 -0.185 0.000 1.897 136 A HA -0.207 4.113 4.320 0.000 0.000 0.215 136 A C 2.278 179.873 177.584 0.019 0.000 1.181 136 A CA 2.040 53.966 52.037 -0.185 0.000 0.620 136 A CB -0.490 18.215 19.000 -0.492 0.000 0.821 136 A HN 0.483 nan 8.150 nan 0.000 0.443 137 K N 0.140 120.532 120.400 -0.014 0.000 2.103 137 K HA -0.198 4.122 4.320 0.000 0.000 0.207 137 K C 1.918 178.528 176.600 0.018 0.000 1.048 137 K CA 1.892 58.180 56.287 0.001 0.000 0.930 137 K CB -0.149 32.179 32.500 -0.286 0.000 0.716 137 K HN 0.508 nan 8.250 nan 0.000 0.444 138 E N -0.584 119.626 120.200 0.016 0.000 2.046 138 E HA -0.157 4.193 4.350 0.000 0.000 0.190 138 E C 1.705 178.379 176.600 0.123 0.000 0.982 138 E CA 1.160 57.592 56.400 0.054 0.000 0.800 138 E CB -0.422 29.309 29.700 0.052 0.000 0.756 138 E HN 0.315 nan 8.360 nan 0.000 0.449 139 F N 0.862 120.822 119.950 0.015 0.000 2.134 139 F HA -0.069 4.458 4.527 0.000 0.000 0.299 139 F C 2.013 177.814 175.800 0.000 0.000 1.097 139 F CA 1.561 59.574 58.000 0.021 0.000 1.264 139 F CB -0.814 38.232 39.000 0.077 0.000 1.001 139 F HN 0.146 nan 8.300 nan 0.000 0.479 140 A N -0.196 122.601 122.820 -0.038 0.000 1.873 140 A HA -0.166 4.154 4.320 0.000 0.000 0.215 140 A C 2.105 179.618 177.584 -0.118 0.000 1.186 140 A CA 1.809 53.770 52.037 -0.128 0.000 0.616 140 A CB -0.990 18.032 19.000 0.037 0.000 0.823 140 A HN 0.416 nan 8.150 nan 0.000 0.442 141 D N 0.104 120.478 120.400 -0.044 0.000 2.144 141 D HA -0.068 4.572 4.640 0.000 0.000 0.199 141 D C 2.213 178.471 176.300 -0.070 0.000 0.984 141 D CA 1.347 55.323 54.000 -0.039 0.000 0.834 141 D CB -0.246 40.547 40.800 -0.011 0.000 0.955 141 D HN 0.429 nan 8.370 nan 0.000 0.465 142 A N 1.213 123.981 122.820 -0.087 0.000 1.940 142 A HA -0.164 4.156 4.320 0.000 0.000 0.219 142 A C 1.885 179.378 177.584 -0.153 0.000 1.176 142 A CA 1.162 53.144 52.037 -0.092 0.000 0.631 142 A CB -0.293 18.676 19.000 -0.052 0.000 0.814 142 A HN 0.164 nan 8.150 nan 0.000 0.446 143 N N -0.531 118.015 118.700 -0.256 0.000 2.336 143 N HA 0.023 4.763 4.740 0.000 0.000 0.189 143 N C -0.608 174.808 175.510 -0.157 0.000 1.113 143 N CA 0.398 53.296 53.050 -0.252 0.000 0.858 143 N CB 0.118 38.356 38.487 -0.413 0.000 0.970 143 N HN 0.431 nan 8.380 nan 0.000 0.471 144 K N 0.379 120.708 120.400 -0.117 0.000 3.181 144 K HA -0.153 4.167 4.320 0.000 0.000 0.269 144 K C -0.469 176.085 176.600 -0.076 0.000 1.097 144 K CA 0.399 56.639 56.287 -0.079 0.000 0.783 144 K CB -1.446 31.014 32.500 -0.068 0.000 1.267 144 K HN 0.297 nan 8.250 nan 0.000 0.484 145 M N 0.902 120.455 119.600 -0.078 0.000 2.267 145 M HA 0.402 4.882 4.480 0.000 0.000 0.289 145 M C -2.708 173.588 176.300 -0.006 0.000 1.043 145 M CA -1.823 53.444 55.300 -0.056 0.000 0.928 145 M CB 2.172 34.718 32.600 -0.090 0.000 1.613 145 M HN -0.193 nan 8.290 nan 0.000 0.450 146 P HA 0.342 nan 4.420 nan 0.000 0.275 146 P C -1.485 175.925 177.300 0.184 0.000 1.266 146 P CA -0.073 63.069 63.100 0.070 0.000 0.793 146 P CB 0.767 32.488 31.700 0.034 0.000 1.074 147 F N 0.818 120.785 119.950 0.028 0.000 3.055 147 F HA 0.377 4.904 4.527 0.000 0.000 0.358 147 F C -2.247 173.621 175.800 0.113 0.000 1.262 147 F CA -0.904 57.135 58.000 0.065 0.000 1.172 147 F CB -0.042 38.994 39.000 0.060 0.000 1.503 147 F HN -0.059 nan 8.300 nan 0.000 0.621 148 L N 4.043 125.059 121.223 -0.346 0.000 2.332 148 L HA 0.669 5.009 4.340 0.000 0.000 0.269 148 L C -0.016 176.474 176.870 -0.632 0.000 1.016 148 L CA -0.585 53.981 54.840 -0.456 0.000 0.809 148 L CB 1.693 43.659 42.059 -0.154 0.000 1.280 148 L HN 0.688 nan 8.230 nan 0.000 0.447 149 E N -0.750 119.158 120.200 -0.488 0.000 2.404 149 E HA 0.844 5.194 4.350 0.000 0.000 0.264 149 E C -1.573 175.000 176.600 -0.044 0.000 0.946 149 E CA -0.583 55.709 56.400 -0.182 0.000 0.806 149 E CB 2.152 31.760 29.700 -0.153 0.000 1.334 149 E HN 0.716 nan 8.360 nan 0.000 0.429 150 T N -1.372 113.215 114.554 0.054 0.000 2.977 150 T HA 0.313 4.663 4.350 0.000 0.000 0.345 150 T C -0.498 174.230 174.700 0.046 0.000 1.562 150 T CA -0.940 61.180 62.100 0.033 0.000 1.090 150 T CB 1.093 69.993 68.868 0.052 0.000 1.383 150 T HN 0.319 nan 8.240 nan 0.000 0.484 151 S N 0.408 116.119 115.700 0.017 0.000 2.572 151 S HA 0.387 4.857 4.470 0.000 0.000 0.262 151 S C 1.853 176.467 174.600 0.024 0.000 1.375 151 S CA -0.083 58.125 58.200 0.013 0.000 0.996 151 S CB 0.051 63.252 63.200 0.000 0.000 0.892 151 S HN 1.117 nan 8.310 nan 0.000 0.562 152 A N 0.077 122.905 122.820 0.013 0.000 1.930 152 A HA 0.114 4.434 4.320 0.000 0.000 0.215 152 A C 1.569 179.160 177.584 0.012 0.000 1.176 152 A CA 0.965 53.009 52.037 0.011 0.000 0.632 152 A CB -0.427 18.571 19.000 -0.003 0.000 0.819 152 A HN 0.537 nan 8.150 nan 0.000 0.445 153 L N -0.360 120.867 121.223 0.006 0.000 2.334 153 L HA 0.173 4.513 4.340 0.000 0.000 0.195 153 L C -0.079 176.794 176.870 0.005 0.000 1.281 153 L CA 0.767 55.610 54.840 0.004 0.000 1.004 153 L CB -0.704 41.355 42.059 -0.001 0.000 1.119 153 L HN 0.100 nan 8.230 nan 0.000 0.575 154 D N 1.004 121.405 120.400 0.001 0.000 2.470 154 D HA 0.182 4.823 4.640 0.000 0.000 0.226 154 D C -0.210 176.089 176.300 -0.001 0.000 1.196 154 D CA 0.235 54.234 54.000 -0.001 0.000 0.979 154 D CB 0.012 40.809 40.800 -0.006 0.000 1.059 154 D HN 0.222 nan 8.370 nan 0.000 0.515 155 S N -0.474 115.229 115.700 0.006 0.000 2.204 155 S HA 0.143 4.613 4.470 0.000 0.000 0.147 155 S C 0.855 175.462 174.600 0.011 0.000 1.711 155 S CA -0.752 57.454 58.200 0.009 0.000 1.274 155 S CB 0.735 63.950 63.200 0.025 0.000 1.257 155 S HN 0.051 nan 8.310 nan 0.000 0.404 156 T N 2.156 116.708 114.554 -0.004 0.000 3.113 156 T HA 0.006 4.356 4.350 0.000 0.000 0.263 156 T C 1.511 176.202 174.700 -0.014 0.000 1.143 156 T CA 0.618 62.709 62.100 -0.016 0.000 1.090 156 T CB -0.316 68.532 68.868 -0.033 0.000 0.922 156 T HN 0.547 nan 8.240 nan 0.000 0.521 157 N N 1.085 119.784 118.700 -0.001 0.000 2.396 157 N HA -0.018 4.722 4.740 0.000 0.000 0.180 157 N C 1.866 177.406 175.510 0.050 0.000 1.028 157 N CA 0.481 53.535 53.050 0.005 0.000 0.893 157 N CB -0.229 38.251 38.487 -0.012 0.000 0.967 157 N HN 0.276 nan 8.380 nan 0.000 0.440 158 V N 2.038 122.000 119.914 0.080 0.000 2.343 158 V HA -0.224 3.896 4.120 0.000 0.000 0.247 158 V C 2.057 178.290 176.094 0.232 0.000 1.051 158 V CA 1.589 63.991 62.300 0.171 0.000 1.036 158 V CB -0.540 31.383 31.823 0.167 0.000 0.654 158 V HN 0.339 nan 8.190 nan 0.000 0.451 159 E N 0.437 120.694 120.200 0.095 0.000 2.085 159 E HA -0.236 4.114 4.350 0.000 0.000 0.194 159 E C 1.903 178.573 176.600 0.117 0.000 0.994 159 E CA 1.519 57.950 56.400 0.053 0.000 0.801 159 E CB -0.359 29.266 29.700 -0.125 0.000 0.743 159 E HN 0.673 nan 8.360 nan 0.000 0.453 160 D N 1.256 121.689 120.400 0.055 0.000 2.149 160 D HA -0.160 4.480 4.640 0.000 0.000 0.198 160 D C 1.982 178.342 176.300 0.101 0.000 0.990 160 D CA 1.258 55.284 54.000 0.044 0.000 0.839 160 D CB -0.265 40.539 40.800 0.007 0.000 0.948 160 D HN 0.193 nan 8.370 nan 0.000 0.460 161 A N 0.579 123.488 122.820 0.149 0.000 1.940 161 A HA -0.162 4.158 4.320 0.000 0.000 0.219 161 A C 2.006 179.661 177.584 0.119 0.000 1.176 161 A CA 0.975 53.084 52.037 0.121 0.000 0.631 161 A CB -0.847 18.241 19.000 0.145 0.000 0.814 161 A HN 0.090 nan 8.150 nan 0.000 0.446 162 F N 0.099 120.080 119.950 0.052 0.000 2.128 162 F HA -0.050 4.477 4.527 0.000 0.000 0.295 162 F C 2.160 177.993 175.800 0.054 0.000 1.100 162 F CA 1.251 59.295 58.000 0.073 0.000 1.260 162 F CB -0.453 38.624 39.000 0.129 0.000 1.009 162 F HN 0.084 nan 8.300 nan 0.000 0.476 163 L N -1.025 120.338 121.223 0.234 0.000 2.079 163 L HA -0.228 4.112 4.340 0.000 0.000 0.210 163 L C 2.266 179.172 176.870 0.061 0.000 1.081 163 L CA 1.590 56.509 54.840 0.131 0.000 0.752 163 L CB -1.467 40.633 42.059 0.068 0.000 0.896 163 L HN 0.139 nan 8.230 nan 0.000 0.433 164 T N -0.285 114.293 114.554 0.041 0.000 2.746 164 T HA -0.158 4.192 4.350 0.000 0.000 0.267 164 T C 2.015 176.686 174.700 -0.048 0.000 1.039 164 T CA 1.278 63.375 62.100 -0.006 0.000 1.142 164 T CB -0.106 68.759 68.868 -0.006 0.000 0.866 164 T HN 0.222 nan 8.240 nan 0.000 0.444 165 M N 0.616 120.175 119.600 -0.069 0.000 2.132 165 M HA -0.033 4.447 4.480 0.000 0.000 0.263 165 M C 2.823 179.012 176.300 -0.184 0.000 1.065 165 M CA 1.387 56.602 55.300 -0.141 0.000 1.122 165 M CB -0.515 31.957 32.600 -0.214 0.000 1.365 165 M HN 0.314 nan 8.290 nan 0.000 0.411 166 A N 0.684 123.433 122.820 -0.118 0.000 1.873 166 A HA -0.158 4.162 4.320 0.000 0.000 0.215 166 A C 2.120 179.594 177.584 -0.184 0.000 1.186 166 A CA 1.466 53.397 52.037 -0.176 0.000 0.616 166 A CB -0.596 18.459 19.000 0.092 0.000 0.823 166 A HN 0.444 nan 8.150 nan 0.000 0.442 167 R N -0.679 119.771 120.500 -0.084 0.000 2.096 167 R HA -0.137 4.203 4.340 0.000 0.000 0.235 167 R C 2.450 178.686 176.300 -0.106 0.000 1.127 167 R CA 1.498 57.555 56.100 -0.072 0.000 0.968 167 R CB -0.351 29.927 30.300 -0.038 0.000 0.861 167 R HN 0.665 nan 8.270 nan 0.000 0.440 168 Q N 0.590 120.317 119.800 -0.123 0.000 2.061 168 Q HA -0.148 4.192 4.340 0.000 0.000 0.204 168 Q C 2.147 178.060 176.000 -0.144 0.000 0.984 168 Q CA 1.552 57.285 55.803 -0.116 0.000 0.846 168 Q CB -0.090 28.581 28.738 -0.111 0.000 0.902 168 Q HN 0.411 nan 8.270 nan 0.000 0.421 169 I N 0.175 120.595 120.570 -0.249 0.000 2.353 169 I HA -0.204 3.966 4.170 0.000 0.000 0.248 169 I C 2.260 178.270 176.117 -0.179 0.000 1.119 169 I CA 0.784 61.915 61.300 -0.281 0.000 1.417 169 I CB -0.309 37.323 38.000 -0.613 0.000 1.078 169 I HN 0.008 nan 8.210 nan 0.000 0.421 170 K N 1.880 122.168 120.400 -0.186 0.000 2.103 170 K HA -0.189 4.131 4.320 0.000 0.000 0.207 170 K C 1.839 178.408 176.600 -0.052 0.000 1.048 170 K CA 1.628 57.860 56.287 -0.093 0.000 0.930 170 K CB -0.220 32.211 32.500 -0.115 0.000 0.716 170 K HN 0.389 nan 8.250 nan 0.000 0.444 171 E N -0.496 119.669 120.200 -0.058 0.000 2.106 171 E HA -0.099 4.251 4.350 0.000 0.000 0.192 171 E C 1.867 178.459 176.600 -0.013 0.000 0.984 171 E CA 1.280 57.661 56.400 -0.032 0.000 0.806 171 E CB 0.030 29.707 29.700 -0.039 0.000 0.750 171 E HN 0.262 nan 8.360 nan 0.000 0.458 172 S N 0.584 116.273 115.700 -0.018 0.000 2.383 172 S HA -0.026 4.444 4.470 0.000 0.000 0.227 172 S C 1.411 176.039 174.600 0.046 0.000 1.026 172 S CA 0.733 58.937 58.200 0.006 0.000 0.981 172 S CB 0.086 63.284 63.200 -0.003 0.000 0.818 172 S HN 0.230 nan 8.310 nan 0.000 0.472 173 M N 2.414 122.060 119.600 0.076 0.000 2.888 173 M HA 0.247 4.727 4.480 0.000 0.000 0.216 173 M C 0.030 176.403 176.300 0.122 0.000 1.291 173 M CA 0.272 55.659 55.300 0.144 0.000 1.105 173 M CB -1.184 31.576 32.600 0.265 0.000 1.581 173 M HN 0.054 nan 8.290 nan 0.000 0.439 174 S N 0.000 115.744 115.700 0.073 0.000 2.498 174 S HA 0.000 4.470 4.470 0.000 0.000 0.327 174 S CA 0.000 58.236 58.200 0.060 0.000 1.107 174 S CB 0.000 63.221 63.200 0.035 0.000 0.593 174 S HN 0.000 nan 8.310 nan 0.000 0.517