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 3l7z_1_C DATA FIRST_RESID 7 DATA SEQUENCE QKIVLQPRSI VVPGELLAEG EFQIPWSPYI LKINSKYYST VVGLFDVKDT DATA SEQUENCE QFEVIPLEGS FYYPKINDIV IGLVEDVEIY GWVVDIKAPY KAYLPASNLL DATA SEQUENCE GRSINVGEDL RRYLDVGDYV IARIENFDRS IDPVLSVKGK DLGRVSNGIV DATA SEQUENCE IDIMPVKVPR VIGKNKSMYE TLTSKSGCSI FVANNGRIWA TCPSRFSEEI DATA SEQUENCE LIEAIRKIEN ESHIKGLTDR IK 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 7 Q HA 0.000 nan 4.340 nan 0.000 0.214 7 Q C 0.000 175.997 176.000 -0.005 0.000 1.003 7 Q CA 0.000 55.813 55.803 0.017 0.000 1.022 7 Q CB 0.000 28.762 28.738 0.039 0.000 1.108 8 K N 1.863 122.275 120.400 0.020 0.000 2.222 8 K HA 0.303 4.624 4.320 0.002 0.000 0.290 8 K C -1.891 174.785 176.600 0.127 0.000 1.724 8 K CA -0.078 56.203 56.287 -0.010 0.000 0.865 8 K CB 0.534 32.881 32.500 -0.255 0.000 1.406 8 K HN 0.718 nan 8.250 nan 0.000 0.415 9 I N 1.263 121.959 120.570 0.210 0.000 2.436 9 I HA 0.382 4.554 4.170 0.002 0.000 0.289 9 I C -0.879 175.319 176.117 0.134 0.000 1.010 9 I CA -0.705 60.685 61.300 0.150 0.000 1.098 9 I CB 1.625 39.666 38.000 0.069 0.000 1.266 9 I HN 0.050 nan 8.210 nan 0.000 0.434 10 V N 8.369 128.337 119.914 0.091 0.000 2.465 10 V HA 0.204 4.326 4.120 0.002 0.000 0.279 10 V C 0.688 176.734 176.094 -0.081 0.000 1.045 10 V CA -0.321 61.946 62.300 -0.057 0.000 0.938 10 V CB 1.325 33.133 31.823 -0.024 0.000 0.986 10 V HN 0.714 nan 8.190 nan 0.000 0.467 11 L N 3.662 124.775 121.223 -0.183 0.000 2.585 11 L HA 0.297 4.638 4.340 0.002 0.000 0.226 11 L C 0.799 177.573 176.870 -0.159 0.000 1.113 11 L CA 0.986 55.731 54.840 -0.158 0.000 0.876 11 L CB -0.124 41.824 42.059 -0.185 0.000 1.072 11 L HN 0.670 nan 8.230 nan 0.000 0.468 12 Q N -1.490 118.200 119.800 -0.182 0.000 2.389 12 Q HA 0.325 4.667 4.340 0.002 0.000 0.277 12 Q C -1.922 174.146 176.000 0.113 0.000 1.082 12 Q CA -1.568 54.171 55.803 -0.107 0.000 0.810 12 Q CB 2.512 31.058 28.738 -0.321 0.000 1.374 12 Q HN -0.215 nan 8.270 nan 0.000 0.422 13 P HA 0.043 nan 4.420 nan 0.000 0.211 13 P C -0.294 177.092 177.300 0.143 0.000 1.183 13 P CA 0.581 63.747 63.100 0.110 0.000 0.901 13 P CB 0.470 32.203 31.700 0.054 0.000 0.762 14 R N -0.563 120.017 120.500 0.134 0.000 2.568 14 R HA 0.318 4.660 4.340 0.002 0.000 0.232 14 R C -1.072 175.296 176.300 0.114 0.000 1.412 14 R CA -0.025 56.140 56.100 0.107 0.000 1.492 14 R CB 0.047 30.367 30.300 0.032 0.000 1.441 14 R HN 0.003 nan 8.270 nan 0.000 0.768 15 S N 1.683 117.481 115.700 0.163 0.000 2.617 15 S HA 0.444 4.915 4.470 0.002 0.000 0.283 15 S C 0.394 175.042 174.600 0.080 0.000 1.189 15 S CA -0.723 57.527 58.200 0.084 0.000 1.036 15 S CB 1.154 64.372 63.200 0.030 0.000 1.014 15 S HN 0.259 nan 8.310 nan 0.000 0.522 16 I N 2.547 123.136 120.570 0.032 0.000 2.587 16 I HA 0.131 4.302 4.170 0.002 0.000 0.284 16 I C 0.237 176.352 176.117 -0.003 0.000 1.134 16 I CA 0.338 61.641 61.300 0.004 0.000 1.410 16 I CB -0.182 37.793 38.000 -0.040 0.000 1.392 16 I HN 0.276 nan 8.210 nan 0.000 0.545 17 V N 7.945 127.863 119.914 0.006 0.000 2.715 17 V HA 0.590 4.711 4.120 0.002 0.000 0.310 17 V C -0.366 175.725 176.094 -0.005 0.000 1.054 17 V CA -0.551 61.747 62.300 -0.004 0.000 0.928 17 V CB 2.880 34.713 31.823 0.016 0.000 1.007 17 V HN 0.510 nan 8.190 nan 0.000 0.437 18 V N 6.450 126.361 119.914 -0.006 0.000 3.046 18 V HA 0.670 4.792 4.120 0.002 0.000 0.316 18 V C -2.318 173.787 176.094 0.019 0.000 1.104 18 V CA -2.349 59.952 62.300 0.001 0.000 1.006 18 V CB 3.018 34.836 31.823 -0.009 0.000 1.058 18 V HN 0.883 nan 8.190 nan 0.000 0.440 19 P HA 0.200 nan 4.420 nan 0.000 0.265 19 P C 0.520 177.830 177.300 0.017 0.000 1.193 19 P CA 1.349 64.467 63.100 0.031 0.000 0.765 19 P CB 0.620 32.335 31.700 0.024 0.000 0.823 20 G N 1.464 110.280 108.800 0.026 0.000 2.143 20 G HA2 -0.247 3.714 3.960 0.002 0.000 0.249 20 G HA3 -0.247 3.714 3.960 0.002 0.000 0.249 20 G C -0.004 174.947 174.900 0.085 0.000 0.981 20 G CA -0.017 45.070 45.100 -0.022 0.000 0.665 20 G HN 0.647 nan 8.290 nan 0.000 0.528 21 E N -0.103 120.174 120.200 0.130 0.000 2.249 21 E HA 0.565 4.917 4.350 0.002 0.000 0.280 21 E C 0.606 177.292 176.600 0.144 0.000 1.016 21 E CA -0.857 55.605 56.400 0.103 0.000 0.830 21 E CB 0.558 30.256 29.700 -0.002 0.000 1.081 21 E HN 0.261 nan 8.360 nan 0.000 0.395 22 L N 5.978 127.243 121.223 0.070 0.000 2.410 22 L HA 0.037 4.379 4.340 0.002 0.000 0.273 22 L C 0.583 177.257 176.870 -0.327 0.000 1.152 22 L CA 0.110 54.846 54.840 -0.175 0.000 0.855 22 L CB 0.475 42.454 42.059 -0.134 0.000 1.129 22 L HN 0.789 nan 8.230 nan 0.000 0.463 23 L N 4.508 125.471 121.223 -0.435 0.000 2.435 23 L HA 0.442 4.783 4.340 0.002 0.000 0.195 23 L C 0.525 177.021 176.870 -0.624 0.000 1.072 23 L CA 0.189 54.620 54.840 -0.681 0.000 0.833 23 L CB -0.089 41.596 42.059 -0.624 0.000 1.081 23 L HN 0.666 nan 8.230 nan 0.000 0.485 24 A N -0.562 122.010 122.820 -0.413 0.000 2.609 24 A HA 0.675 4.997 4.320 0.002 0.000 0.291 24 A C -1.414 176.179 177.584 0.015 0.000 1.096 24 A CA -0.613 51.266 52.037 -0.264 0.000 0.684 24 A CB 1.647 20.299 19.000 -0.580 0.000 1.282 24 A HN -0.004 nan 8.150 nan 0.000 0.412 25 E N 0.103 120.394 120.200 0.151 0.000 2.244 25 E HA 0.617 4.968 4.350 0.002 0.000 0.266 25 E C 0.476 177.294 176.600 0.363 0.000 0.914 25 E CA 0.279 56.794 56.400 0.192 0.000 0.794 25 E CB 1.786 31.547 29.700 0.102 0.000 1.210 25 E HN 1.935 nan 8.360 nan 0.000 0.414 26 G N 2.052 111.018 108.800 0.276 0.000 2.645 26 G HA2 -0.215 3.746 3.960 0.002 0.000 0.239 26 G HA3 -0.215 3.746 3.960 0.002 0.000 0.239 26 G C -0.741 174.410 174.900 0.418 0.000 1.331 26 G CA -0.545 44.708 45.100 0.255 0.000 0.890 26 G HN 0.444 nan 8.290 nan 0.000 0.572 27 E N -0.108 120.242 120.200 0.250 0.000 2.174 27 E HA 0.661 5.013 4.350 0.002 0.000 0.282 27 E C -0.552 176.147 176.600 0.164 0.000 0.992 27 E CA -0.165 56.408 56.400 0.289 0.000 0.803 27 E CB 1.063 30.845 29.700 0.136 0.000 1.090 27 E HN 0.288 nan 8.360 nan 0.000 0.396 28 F N 0.134 120.211 119.950 0.212 0.000 2.594 28 F HA 0.399 4.927 4.527 0.001 0.000 0.335 28 F C 1.209 177.038 175.800 0.048 0.000 1.058 28 F CA -0.737 57.295 58.000 0.053 0.000 0.981 28 F CB 1.016 39.938 39.000 -0.129 0.000 1.289 28 F HN 0.309 nan 8.300 nan 0.000 0.490 29 Q N 2.043 121.941 119.800 0.163 0.000 2.923 29 Q HA 0.500 4.841 4.340 0.002 0.000 0.363 29 Q C -0.834 175.192 176.000 0.042 0.000 1.159 29 Q CA -0.301 55.560 55.803 0.095 0.000 1.073 29 Q CB -0.719 28.052 28.738 0.055 0.000 1.364 29 Q HN 0.424 nan 8.270 nan 0.000 0.466 30 I N 1.939 122.522 120.570 0.021 0.000 2.440 30 I HA 0.445 4.616 4.170 0.002 0.000 0.294 30 I C -1.743 174.390 176.117 0.026 0.000 0.995 30 I CA -2.275 58.978 61.300 -0.077 0.000 1.306 30 I CB 1.157 38.995 38.000 -0.270 0.000 1.407 30 I HN 0.402 nan 8.210 nan 0.000 0.501 31 P HA 0.057 nan 4.420 nan 0.000 0.274 31 P C -0.744 176.632 177.300 0.127 0.000 1.237 31 P CA -0.531 62.624 63.100 0.091 0.000 0.793 31 P CB 0.661 32.407 31.700 0.076 0.000 0.977 32 W N 1.926 123.238 121.300 0.020 0.000 2.264 32 W HA 0.262 4.922 4.660 0.000 0.000 0.331 32 W C -0.111 176.405 176.519 -0.005 0.000 1.364 32 W CA 0.807 58.163 57.345 0.018 0.000 1.253 32 W CB 0.449 29.916 29.460 0.011 0.000 1.215 32 W HN 0.337 nan 8.180 nan 0.000 0.561 33 S N 6.960 122.101 115.700 -0.931 0.000 2.541 33 S HA 0.439 4.911 4.470 0.002 0.000 0.280 33 S C -1.411 172.284 174.600 -1.508 0.000 1.112 33 S CA -1.553 56.033 58.200 -1.023 0.000 0.925 33 S CB 1.919 64.868 63.200 -0.418 0.000 1.067 33 S HN 0.464 nan 8.310 nan 0.000 0.479 34 P HA -0.033 nan 4.420 nan 0.000 0.222 34 P C 0.306 177.232 177.300 -0.624 0.000 1.147 34 P CA 1.067 63.544 63.100 -1.039 0.000 0.790 34 P CB -0.126 31.006 31.700 -0.947 0.000 0.780 35 Y N -0.817 119.335 120.300 -0.247 0.000 2.482 35 Y HA 0.284 4.835 4.550 0.003 0.000 0.270 35 Y C 1.130 177.003 175.900 -0.044 0.000 1.152 35 Y CA -0.449 57.592 58.100 -0.099 0.000 1.292 35 Y CB -0.285 38.139 38.460 -0.060 0.000 1.070 35 Y HN -0.170 nan 8.280 nan 0.000 0.528 36 I N 0.598 121.165 120.570 -0.005 0.000 2.447 36 I HA 0.290 4.461 4.170 0.002 0.000 0.287 36 I C -1.263 174.875 176.117 0.036 0.000 1.023 36 I CA -0.719 60.634 61.300 0.087 0.000 1.083 36 I CB 2.120 40.215 38.000 0.159 0.000 1.245 36 I HN -0.189 nan 8.210 nan 0.000 0.434 37 L N 7.362 128.657 121.223 0.120 0.000 2.296 37 L HA 0.547 4.889 4.340 0.002 0.000 0.286 37 L C -0.370 176.572 176.870 0.120 0.000 1.023 37 L CA -0.243 54.663 54.840 0.110 0.000 0.812 37 L CB 0.981 43.105 42.059 0.107 0.000 1.223 37 L HN 0.554 nan 8.230 nan 0.000 0.421 38 K N 5.725 126.129 120.400 0.007 0.000 2.307 38 K HA 0.553 4.874 4.320 0.002 0.000 0.263 38 K C -1.587 174.961 176.600 -0.087 0.000 0.973 38 K CA -0.537 55.614 56.287 -0.227 0.000 0.846 38 K CB 0.895 33.054 32.500 -0.567 0.000 1.100 38 K HN 0.600 nan 8.250 nan 0.000 0.438 39 I N 5.469 126.019 120.570 -0.033 0.000 2.382 39 I HA 0.228 4.400 4.170 0.002 0.000 0.286 39 I C 0.311 176.422 176.117 -0.010 0.000 1.002 39 I CA -0.428 60.881 61.300 0.015 0.000 1.135 39 I CB 1.394 39.439 38.000 0.075 0.000 1.288 39 I HN 0.880 nan 8.210 nan 0.000 0.448 40 N N 3.945 122.635 118.700 -0.016 0.000 3.348 40 N HA -0.348 4.394 4.740 0.002 0.000 0.192 40 N C 1.163 176.654 175.510 -0.032 0.000 0.298 40 N CA 2.294 55.339 53.050 -0.008 0.000 2.113 40 N CB -1.169 37.327 38.487 0.016 0.000 1.347 40 N HN 0.745 nan 8.380 nan 0.000 0.389 41 S N -1.292 114.392 115.700 -0.027 0.000 2.728 41 S HA 0.426 4.898 4.470 0.002 0.000 0.257 41 S C 0.415 175.003 174.600 -0.021 0.000 1.060 41 S CA 0.653 58.854 58.200 0.001 0.000 1.126 41 S CB 0.676 63.913 63.200 0.062 0.000 1.099 41 S HN 0.825 nan 8.310 nan 0.000 0.617 42 K N 0.968 121.312 120.400 -0.093 0.000 2.143 42 K HA 0.690 5.012 4.320 0.002 0.000 0.272 42 K C -1.341 175.045 176.600 -0.356 0.000 1.001 42 K CA -0.539 55.642 56.287 -0.176 0.000 0.915 42 K CB 0.128 32.526 32.500 -0.170 0.000 1.047 42 K HN 0.421 nan 8.250 nan 0.000 0.458 43 Y N 0.797 120.901 120.300 -0.328 0.000 2.335 43 Y HA 0.522 5.077 4.550 0.007 0.000 0.338 43 Y C -0.702 174.938 175.900 -0.432 0.000 0.977 43 Y CA -0.428 57.552 58.100 -0.201 0.000 1.114 43 Y CB 1.626 40.096 38.460 0.015 0.000 1.182 43 Y HN 0.632 nan 8.280 nan 0.000 0.463 44 Y N 0.276 120.659 120.300 0.138 0.000 2.499 44 Y HA 0.412 4.962 4.550 0.000 0.000 0.347 44 Y C 0.150 176.097 175.900 0.078 0.000 0.987 44 Y CA -1.166 56.970 58.100 0.059 0.000 1.044 44 Y CB 2.146 40.619 38.460 0.021 0.000 1.245 44 Y HN 0.457 nan 8.280 nan 0.000 0.461 45 S N 0.223 116.049 115.700 0.210 0.000 2.548 45 S HA 0.131 4.602 4.470 0.002 0.000 0.277 45 S C 0.966 175.649 174.600 0.138 0.000 1.315 45 S CA 0.173 58.466 58.200 0.156 0.000 1.050 45 S CB 0.489 63.748 63.200 0.098 0.000 0.918 45 S HN 0.875 nan 8.310 nan 0.000 0.497 46 T N 1.381 116.014 114.554 0.132 0.000 3.014 46 T HA 0.267 4.619 4.350 0.002 0.000 0.250 46 T C 0.499 175.262 174.700 0.104 0.000 1.060 46 T CA 0.488 62.651 62.100 0.105 0.000 1.040 46 T CB -0.432 68.493 68.868 0.095 0.000 0.971 46 T HN 0.719 nan 8.240 nan 0.000 0.497 47 V N -1.271 118.710 119.914 0.112 0.000 3.074 47 V HA 0.764 4.885 4.120 0.002 0.000 0.314 47 V C -0.136 175.979 176.094 0.034 0.000 1.117 47 V CA -1.450 60.899 62.300 0.081 0.000 1.014 47 V CB 1.918 33.793 31.823 0.086 0.000 1.057 47 V HN -0.035 nan 8.190 nan 0.000 0.438 48 V N 2.834 122.755 119.914 0.013 0.000 2.390 48 V HA 0.634 4.755 4.120 0.002 0.000 0.260 48 V C 1.000 177.072 176.094 -0.035 0.000 1.043 48 V CA 1.375 63.668 62.300 -0.011 0.000 1.047 48 V CB -0.825 30.989 31.823 -0.016 0.000 1.066 48 V HN 1.333 nan 8.190 nan 0.000 0.481 49 G N 3.838 112.621 108.800 -0.028 0.000 2.947 49 G HA2 0.645 4.606 3.960 0.002 0.000 0.293 49 G HA3 0.645 4.606 3.960 0.002 0.000 0.293 49 G C -1.727 173.170 174.900 -0.005 0.000 1.243 49 G CA -0.771 44.301 45.100 -0.045 0.000 0.802 49 G HN 0.433 nan 8.290 nan 0.000 0.560 50 L N 0.642 121.868 121.223 0.004 0.000 2.345 50 L HA 0.643 4.985 4.340 0.002 0.000 0.274 50 L C -1.171 175.752 176.870 0.089 0.000 0.999 50 L CA -0.961 53.904 54.840 0.042 0.000 0.849 50 L CB 1.107 43.174 42.059 0.013 0.000 1.220 50 L HN 0.390 nan 8.230 nan 0.000 0.422 51 F N 4.148 124.082 119.950 -0.026 0.000 2.502 51 F HA 0.330 4.859 4.527 0.003 0.000 0.371 51 F C 0.008 175.801 175.800 -0.012 0.000 1.083 51 F CA 0.058 58.045 58.000 -0.022 0.000 1.174 51 F CB 0.325 39.292 39.000 -0.056 0.000 1.096 51 F HN 0.607 nan 8.300 nan 0.000 0.545 52 D N 4.661 124.737 120.400 -0.540 0.000 2.498 52 D HA 0.553 5.194 4.640 0.002 0.000 0.247 52 D C -1.585 174.375 176.300 -0.566 0.000 1.070 52 D CA -0.373 53.374 54.000 -0.421 0.000 0.842 52 D CB 1.881 42.565 40.800 -0.193 0.000 1.361 52 D HN 0.263 nan 8.370 nan 0.000 0.484 53 V N 2.080 121.752 119.914 -0.403 0.000 2.448 53 V HA 0.866 4.988 4.120 0.002 0.000 0.295 53 V C 0.151 176.179 176.094 -0.111 0.000 1.025 53 V CA -0.704 61.451 62.300 -0.241 0.000 0.859 53 V CB 0.924 32.640 31.823 -0.179 0.000 0.988 53 V HN 0.671 nan 8.190 nan 0.000 0.431 54 K N 1.940 122.302 120.400 -0.064 0.000 2.513 54 K HA 0.687 5.008 4.320 0.002 0.000 0.251 54 K C -0.000 176.594 176.600 -0.009 0.000 0.939 54 K CA -0.099 56.166 56.287 -0.036 0.000 0.793 54 K CB 1.151 33.624 32.500 -0.044 0.000 1.241 54 K HN 1.001 nan 8.250 nan 0.000 0.431 55 D N 0.071 120.473 120.400 0.004 0.000 3.424 55 D HA -0.350 4.291 4.640 0.002 0.000 0.162 55 D C 1.126 177.456 176.300 0.050 0.000 1.055 55 D CA 2.507 56.518 54.000 0.020 0.000 1.016 55 D CB -1.113 39.693 40.800 0.011 0.000 0.500 55 D HN 0.875 nan 8.370 nan 0.000 0.501 56 T N -1.295 113.292 114.554 0.055 0.000 3.055 56 T HA -0.056 4.296 4.350 0.002 0.000 0.265 56 T C 0.457 175.240 174.700 0.139 0.000 1.111 56 T CA 0.872 63.038 62.100 0.109 0.000 1.118 56 T CB -0.208 68.705 68.868 0.075 0.000 0.909 56 T HN 0.324 nan 8.240 nan 0.000 0.501 57 Q N 0.906 120.721 119.800 0.026 0.000 2.212 57 Q HA 0.535 4.877 4.340 0.002 0.000 0.238 57 Q C -0.686 175.260 176.000 -0.090 0.000 0.955 57 Q CA -0.570 55.163 55.803 -0.117 0.000 0.906 57 Q CB 1.313 29.971 28.738 -0.134 0.000 1.215 57 Q HN 0.548 nan 8.270 nan 0.000 0.478 58 F N -3.447 116.383 119.950 -0.199 0.000 2.645 58 F HA 0.850 5.378 4.527 0.001 0.000 0.310 58 F C -0.451 175.211 175.800 -0.230 0.000 1.102 58 F CA -0.958 56.852 58.000 -0.316 0.000 0.952 58 F CB 1.001 39.739 39.000 -0.437 0.000 1.326 58 F HN 0.574 nan 8.300 nan 0.000 0.456 59 E N -0.431 119.758 120.200 -0.019 0.000 2.447 59 E HA 0.730 5.081 4.350 0.002 0.000 0.279 59 E C -2.358 174.293 176.600 0.086 0.000 1.053 59 E CA -0.739 55.686 56.400 0.041 0.000 0.840 59 E CB 1.764 31.451 29.700 -0.022 0.000 1.409 59 E HN 0.945 nan 8.360 nan 0.000 0.461 60 V N 1.487 121.478 119.914 0.129 0.000 2.350 60 V HA 0.439 4.561 4.120 0.002 0.000 0.285 60 V C -0.487 175.573 176.094 -0.057 0.000 1.014 60 V CA -0.518 61.837 62.300 0.090 0.000 0.831 60 V CB 0.536 32.446 31.823 0.145 0.000 1.000 60 V HN 0.683 nan 8.190 nan 0.000 0.433 61 I N 8.114 128.633 120.570 -0.084 0.000 2.436 61 I HA 0.260 4.432 4.170 0.002 0.000 0.289 61 I C -2.188 173.795 176.117 -0.222 0.000 1.083 61 I CA -1.479 59.726 61.300 -0.158 0.000 1.372 61 I CB 0.495 38.441 38.000 -0.089 0.000 1.408 61 I HN 0.404 nan 8.210 nan 0.000 0.516 62 P HA 0.163 nan 4.420 nan 0.000 0.276 62 P C 0.405 177.588 177.300 -0.194 0.000 1.235 62 P CA -0.192 62.689 63.100 -0.365 0.000 0.772 62 P CB 0.733 32.063 31.700 -0.615 0.000 0.871 63 L N 0.934 122.085 121.223 -0.120 0.000 2.558 63 L HA 0.150 4.491 4.340 0.002 0.000 0.225 63 L C 0.924 177.760 176.870 -0.057 0.000 1.128 63 L CA 0.958 55.758 54.840 -0.067 0.000 0.868 63 L CB -0.102 41.925 42.059 -0.053 0.000 1.006 63 L HN 0.416 nan 8.230 nan 0.000 0.454 64 E N -0.707 119.451 120.200 -0.070 0.000 2.367 64 E HA 0.671 5.022 4.350 0.002 0.000 0.273 64 E C -0.706 175.858 176.600 -0.060 0.000 0.903 64 E CA -0.345 56.031 56.400 -0.040 0.000 0.764 64 E CB 2.312 32.009 29.700 -0.006 0.000 1.252 64 E HN -0.024 nan 8.360 nan 0.000 0.446 65 G N 0.909 109.682 108.800 -0.045 0.000 2.151 65 G HA2 0.065 4.026 3.960 0.002 0.000 0.183 65 G HA3 0.065 4.026 3.960 0.002 0.000 0.183 65 G C -0.155 174.671 174.900 -0.122 0.000 1.472 65 G CA -0.084 44.939 45.100 -0.129 0.000 1.060 65 G HN 0.341 nan 8.290 nan 0.000 0.641 66 S N 1.174 116.889 115.700 0.025 0.000 2.556 66 S HA 0.395 4.867 4.470 0.002 0.000 0.216 66 S C 0.819 175.501 174.600 0.137 0.000 0.970 66 S CA 0.084 58.325 58.200 0.068 0.000 0.912 66 S CB -0.271 62.992 63.200 0.104 0.000 0.790 66 S HN 0.982 nan 8.310 nan 0.000 0.504 67 F N 1.161 121.172 119.950 0.101 0.000 2.397 67 F HA 0.656 5.185 4.527 0.002 0.000 0.331 67 F C -0.644 175.272 175.800 0.193 0.000 1.090 67 F CA -1.725 56.354 58.000 0.131 0.000 1.065 67 F CB 0.290 39.352 39.000 0.104 0.000 1.184 67 F HN 0.060 nan 8.300 nan 0.000 0.499 68 Y N 4.081 124.487 120.300 0.176 0.000 2.320 68 Y HA 0.386 4.938 4.550 0.003 0.000 0.334 68 Y C -1.666 174.409 175.900 0.291 0.000 1.055 68 Y CA -1.506 56.654 58.100 0.100 0.000 1.143 68 Y CB 0.649 39.140 38.460 0.051 0.000 1.193 68 Y HN 0.711 nan 8.280 nan 0.000 0.477 69 Y N 8.816 128.752 120.300 -0.607 0.000 2.342 69 Y HA 0.501 5.053 4.550 0.003 0.000 0.338 69 Y C -2.476 172.802 175.900 -1.037 0.000 0.965 69 Y CA -3.259 54.535 58.100 -0.509 0.000 1.159 69 Y CB 1.070 39.524 38.460 -0.011 0.000 1.157 69 Y HN 0.575 nan 8.280 nan 0.000 0.486 70 P HA 0.096 nan 4.420 nan 0.000 0.267 70 P C -1.506 175.276 177.300 -0.864 0.000 1.209 70 P CA 0.022 62.358 63.100 -1.274 0.000 0.763 70 P CB 0.259 30.857 31.700 -1.836 0.000 0.816 71 K N 3.320 123.533 120.400 -0.312 0.000 2.324 71 K HA 0.498 4.820 4.320 0.002 0.000 0.253 71 K C -0.364 176.260 176.600 0.041 0.000 0.932 71 K CA -0.968 55.302 56.287 -0.028 0.000 0.799 71 K CB 1.516 34.053 32.500 0.062 0.000 1.154 71 K HN 0.200 nan 8.250 nan 0.000 0.425 72 I N 2.894 123.536 120.570 0.121 0.000 2.880 72 I HA -0.218 3.954 4.170 0.002 0.000 0.296 72 I C -0.071 176.095 176.117 0.081 0.000 1.220 72 I CA 0.919 62.289 61.300 0.116 0.000 1.435 72 I CB -0.220 37.855 38.000 0.124 0.000 1.339 72 I HN 0.897 nan 8.210 nan 0.000 0.583 73 N N 2.477 121.220 118.700 0.071 0.000 2.741 73 N HA -0.188 4.553 4.740 0.002 0.000 0.251 73 N C -0.751 174.794 175.510 0.059 0.000 1.112 73 N CA 0.749 53.833 53.050 0.057 0.000 0.750 73 N CB -1.149 37.367 38.487 0.049 0.000 1.119 73 N HN 0.550 nan 8.380 nan 0.000 0.561 74 D N 0.105 120.546 120.400 0.068 0.000 2.358 74 D HA 0.416 5.058 4.640 0.002 0.000 0.244 74 D C 0.320 176.652 176.300 0.054 0.000 1.163 74 D CA -0.109 53.936 54.000 0.074 0.000 0.945 74 D CB 0.745 41.623 40.800 0.129 0.000 1.152 74 D HN 0.242 nan 8.370 nan 0.000 0.451 75 I N 2.172 122.774 120.570 0.053 0.000 2.390 75 I HA 0.280 4.451 4.170 0.002 0.000 0.283 75 I C -0.877 175.265 176.117 0.043 0.000 1.016 75 I CA -0.566 60.789 61.300 0.092 0.000 1.151 75 I CB 0.571 38.701 38.000 0.217 0.000 1.293 75 I HN 0.092 nan 8.210 nan 0.000 0.458 76 V N 5.930 125.839 119.914 -0.010 0.000 2.815 76 V HA 0.632 4.754 4.120 0.002 0.000 0.314 76 V C -0.213 175.872 176.094 -0.014 0.000 1.064 76 V CA -0.824 61.408 62.300 -0.112 0.000 0.952 76 V CB 1.810 33.489 31.823 -0.241 0.000 1.020 76 V HN 0.655 nan 8.190 nan 0.000 0.439 77 I N 1.197 121.747 120.570 -0.034 0.000 2.328 77 I HA 0.913 5.084 4.170 0.002 0.000 0.287 77 I C 0.265 176.412 176.117 0.052 0.000 1.012 77 I CA -0.227 61.077 61.300 0.007 0.000 1.195 77 I CB 0.828 38.821 38.000 -0.011 0.000 1.350 77 I HN 0.839 nan 8.210 nan 0.000 0.464 78 G N 5.673 114.523 108.800 0.083 0.000 2.597 78 G HA2 0.702 4.663 3.960 0.002 0.000 0.317 78 G HA3 0.702 4.663 3.960 0.002 0.000 0.317 78 G C -1.589 173.389 174.900 0.131 0.000 1.230 78 G CA -0.864 44.297 45.100 0.103 0.000 0.996 78 G HN 0.587 nan 8.290 nan 0.000 0.490 79 L N 0.472 121.714 121.223 0.032 0.000 2.381 79 L HA 0.522 4.863 4.340 0.002 0.000 0.274 79 L C -0.233 176.598 176.870 -0.064 0.000 0.988 79 L CA -0.620 54.151 54.840 -0.116 0.000 0.824 79 L CB 2.161 44.103 42.059 -0.195 0.000 1.263 79 L HN 0.273 nan 8.230 nan 0.000 0.410 80 V N 5.791 125.652 119.914 -0.089 0.000 2.421 80 V HA 0.096 4.217 4.120 0.002 0.000 0.271 80 V C 0.926 177.026 176.094 0.010 0.000 1.031 80 V CA 0.321 62.612 62.300 -0.014 0.000 1.032 80 V CB 0.465 32.264 31.823 -0.040 0.000 1.009 80 V HN 0.897 nan 8.190 nan 0.000 0.477 81 E N 2.468 122.703 120.200 0.058 0.000 2.162 81 E HA 0.086 4.437 4.350 0.002 0.000 0.193 81 E C 0.001 176.648 176.600 0.079 0.000 0.953 81 E CA 0.344 56.776 56.400 0.054 0.000 0.849 81 E CB 0.520 30.256 29.700 0.059 0.000 0.810 81 E HN 0.740 nan 8.360 nan 0.000 0.470 82 D N -0.371 120.104 120.400 0.124 0.000 2.857 82 D HA 0.149 4.791 4.640 0.002 0.000 0.227 82 D C -1.733 174.681 176.300 0.190 0.000 1.192 82 D CA -0.586 53.489 54.000 0.126 0.000 0.857 82 D CB 2.433 43.291 40.800 0.097 0.000 1.645 82 D HN -0.134 nan 8.370 nan 0.000 0.482 83 V N 3.616 123.619 119.914 0.149 0.000 2.304 83 V HA 0.367 4.489 4.120 0.002 0.000 0.269 83 V C 0.094 176.178 176.094 -0.017 0.000 1.036 83 V CA -0.354 62.012 62.300 0.109 0.000 0.840 83 V CB 0.760 32.671 31.823 0.147 0.000 1.036 83 V HN 0.585 nan 8.190 nan 0.000 0.466 84 E N 4.354 124.528 120.200 -0.043 0.000 2.391 84 E HA 0.124 4.475 4.350 0.002 0.000 0.255 84 E C 0.990 177.494 176.600 -0.160 0.000 1.187 84 E CA -0.462 55.903 56.400 -0.059 0.000 0.941 84 E CB 1.154 30.864 29.700 0.016 0.000 1.010 84 E HN 0.705 nan 8.360 nan 0.000 0.458 85 I N 1.882 122.346 120.570 -0.176 0.000 2.226 85 I HA -0.248 3.923 4.170 0.002 0.000 0.245 85 I C 0.588 176.430 176.117 -0.457 0.000 1.100 85 I CA 1.742 62.837 61.300 -0.342 0.000 1.374 85 I CB -0.208 37.544 38.000 -0.413 0.000 1.057 85 I HN 0.594 nan 8.210 nan 0.000 0.413 86 Y N 0.498 120.746 120.300 -0.087 0.000 2.658 86 Y HA 0.448 5.000 4.550 0.002 0.000 0.276 86 Y C 0.847 176.708 175.900 -0.065 0.000 1.167 86 Y CA 0.098 58.156 58.100 -0.070 0.000 1.230 86 Y CB 0.308 38.765 38.460 -0.004 0.000 1.144 86 Y HN 0.246 nan 8.280 nan 0.000 0.529 87 G N -1.198 107.528 108.800 -0.122 0.000 2.367 87 G HA2 0.103 4.064 3.960 0.002 0.000 0.272 87 G HA3 0.103 4.064 3.960 0.002 0.000 0.272 87 G C -2.073 172.582 174.900 -0.408 0.000 1.271 87 G CA -1.028 43.885 45.100 -0.311 0.000 0.893 87 G HN 0.012 nan 8.290 nan 0.000 0.485 88 W N 0.045 121.454 121.300 0.183 0.000 2.844 88 W HA 0.608 5.270 4.660 0.002 0.000 0.340 88 W C -0.614 176.060 176.519 0.258 0.000 1.093 88 W CA -0.756 56.685 57.345 0.160 0.000 1.212 88 W CB 2.070 31.564 29.460 0.058 0.000 1.422 88 W HN 0.366 nan 8.180 nan 0.000 0.515 89 V N 2.917 123.083 119.914 0.419 0.000 2.427 89 V HA 0.501 4.623 4.120 0.002 0.000 0.286 89 V C -0.083 176.151 176.094 0.233 0.000 1.034 89 V CA -0.760 61.731 62.300 0.319 0.000 0.893 89 V CB 1.322 33.273 31.823 0.213 0.000 0.982 89 V HN 0.280 nan 8.190 nan 0.000 0.452 90 V N 3.002 123.034 119.914 0.196 0.000 2.709 90 V HA 0.395 4.516 4.120 0.002 0.000 0.308 90 V C -0.682 175.482 176.094 0.116 0.000 1.062 90 V CA -0.744 61.632 62.300 0.127 0.000 0.901 90 V CB 2.145 34.027 31.823 0.097 0.000 1.003 90 V HN 0.967 nan 8.190 nan 0.000 0.425 91 D N 3.709 124.160 120.400 0.086 0.000 2.280 91 D HA 0.445 5.087 4.640 0.002 0.000 0.243 91 D C 0.481 176.835 176.300 0.089 0.000 1.129 91 D CA -0.304 53.750 54.000 0.091 0.000 0.848 91 D CB 0.984 41.826 40.800 0.070 0.000 1.107 91 D HN 0.617 nan 8.370 nan 0.000 0.471 92 I N -0.052 120.582 120.570 0.107 0.000 3.707 92 I HA 0.341 4.512 4.170 0.002 0.000 0.330 92 I C 0.275 176.458 176.117 0.110 0.000 1.572 92 I CA -0.794 60.550 61.300 0.074 0.000 1.104 92 I CB -0.031 37.999 38.000 0.051 0.000 1.240 92 I HN 0.358 nan 8.210 nan 0.000 0.475 93 K N 0.450 120.934 120.400 0.140 0.000 3.274 93 K HA -0.197 4.124 4.320 0.002 0.000 0.300 93 K C 0.503 177.271 176.600 0.280 0.000 1.230 93 K CA 0.773 57.169 56.287 0.182 0.000 0.884 93 K CB -1.381 31.211 32.500 0.153 0.000 1.242 93 K HN 0.735 nan 8.250 nan 0.000 0.467 94 A N 0.313 123.303 122.820 0.283 0.000 2.242 94 A HA 0.515 4.837 4.320 0.002 0.000 0.304 94 A C -1.627 176.055 177.584 0.164 0.000 1.100 94 A CA -1.116 51.103 52.037 0.303 0.000 0.860 94 A CB 0.260 19.451 19.000 0.317 0.000 1.168 94 A HN -0.083 nan 8.150 nan 0.000 0.503 95 P HA 0.012 nan 4.420 nan 0.000 0.230 95 P C -0.881 176.152 177.300 -0.444 0.000 1.158 95 P CA 1.258 64.173 63.100 -0.308 0.000 0.769 95 P CB -0.104 31.241 31.700 -0.593 0.000 0.807 96 Y N -1.111 119.277 120.300 0.147 0.000 2.446 96 Y HA 0.420 4.971 4.550 0.002 0.000 0.345 96 Y C 0.665 176.646 175.900 0.135 0.000 0.984 96 Y CA -1.379 56.808 58.100 0.144 0.000 1.058 96 Y CB 1.475 40.050 38.460 0.191 0.000 1.220 96 Y HN -0.432 nan 8.280 nan 0.000 0.455 97 K N 1.901 122.463 120.400 0.269 0.000 2.276 97 K HA 0.655 4.976 4.320 0.002 0.000 0.283 97 K C -0.168 176.570 176.600 0.230 0.000 1.044 97 K CA -0.474 55.938 56.287 0.209 0.000 0.944 97 K CB 1.006 33.602 32.500 0.161 0.000 1.012 97 K HN 0.791 nan 8.250 nan 0.000 0.472 98 A N 2.613 125.559 122.820 0.209 0.000 2.287 98 A HA 0.287 4.608 4.320 0.002 0.000 0.273 98 A C -1.292 176.456 177.584 0.273 0.000 1.091 98 A CA -0.230 51.937 52.037 0.216 0.000 0.817 98 A CB 0.282 19.378 19.000 0.159 0.000 1.069 98 A HN 0.722 nan 8.150 nan 0.000 0.492 99 Y N 1.241 121.618 120.300 0.129 0.000 2.346 99 Y HA 0.529 5.080 4.550 0.002 0.000 0.332 99 Y C -1.271 174.721 175.900 0.152 0.000 0.985 99 Y CA -1.353 56.831 58.100 0.140 0.000 1.112 99 Y CB 1.547 40.075 38.460 0.115 0.000 1.170 99 Y HN 0.611 nan 8.280 nan 0.000 0.447 100 L N 9.870 130.959 121.223 -0.223 0.000 2.259 100 L HA 0.653 4.994 4.340 0.002 0.000 0.288 100 L C -2.764 173.856 176.870 -0.416 0.000 1.051 100 L CA -2.339 52.373 54.840 -0.214 0.000 0.824 100 L CB 0.724 42.811 42.059 0.047 0.000 1.206 100 L HN 0.452 nan 8.230 nan 0.000 0.429 101 P HA 0.112 nan 4.420 nan 0.000 0.268 101 P C 0.024 177.295 177.300 -0.049 0.000 1.205 101 P CA 0.107 62.974 63.100 -0.389 0.000 0.771 101 P CB 0.989 32.581 31.700 -0.181 0.000 0.858 102 A N 3.140 125.896 122.820 -0.107 0.000 1.902 102 A HA -0.173 4.149 4.320 0.002 0.000 0.217 102 A C 2.134 179.720 177.584 0.003 0.000 1.181 102 A CA 2.188 54.141 52.037 -0.140 0.000 0.623 102 A CB -1.646 17.159 19.000 -0.325 0.000 0.818 102 A HN 0.596 nan 8.150 nan 0.000 0.443 103 S N 0.322 116.017 115.700 -0.008 0.000 2.423 103 S HA -0.206 4.266 4.470 0.002 0.000 0.231 103 S C 1.855 176.452 174.600 -0.005 0.000 1.014 103 S CA 1.201 59.397 58.200 -0.008 0.000 0.965 103 S CB -0.748 62.449 63.200 -0.005 0.000 0.785 103 S HN 0.683 nan 8.310 nan 0.000 0.495 104 N N 1.409 120.112 118.700 0.005 0.000 2.120 104 N HA -0.109 4.633 4.740 0.002 0.000 0.188 104 N C 1.868 177.378 175.510 0.000 0.000 1.024 104 N CA 1.446 54.496 53.050 -0.000 0.000 0.852 104 N CB -0.350 38.132 38.487 -0.008 0.000 1.003 104 N HN 0.396 nan 8.380 nan 0.000 0.424 105 L N 1.017 122.265 121.223 0.042 0.000 2.023 105 L HA -0.069 4.272 4.340 0.002 0.000 0.205 105 L C 2.034 178.859 176.870 -0.075 0.000 1.073 105 L CA 1.234 56.075 54.840 0.002 0.000 0.745 105 L CB -1.110 41.008 42.059 0.098 0.000 0.900 105 L HN 0.173 nan 8.230 nan 0.000 0.435 106 L N 0.457 121.619 121.223 -0.102 0.000 2.217 106 L HA 0.090 4.432 4.340 0.002 0.000 0.211 106 L C 1.920 178.741 176.870 -0.081 0.000 1.107 106 L CA 1.471 56.212 54.840 -0.165 0.000 0.783 106 L CB -1.764 40.184 42.059 -0.184 0.000 0.919 106 L HN 0.584 nan 8.230 nan 0.000 0.442 107 G N 0.589 109.359 108.800 -0.049 0.000 2.159 107 G HA2 -0.304 3.658 3.960 0.002 0.000 0.256 107 G HA3 -0.304 3.658 3.960 0.002 0.000 0.256 107 G C 0.446 175.332 174.900 -0.023 0.000 0.977 107 G CA 0.582 45.664 45.100 -0.030 0.000 0.652 107 G HN 0.547 nan 8.290 nan 0.000 0.531 108 R N -1.290 119.194 120.500 -0.027 0.000 2.716 108 R HA 0.673 5.014 4.340 0.002 0.000 0.271 108 R C 0.157 176.449 176.300 -0.013 0.000 1.028 108 R CA -0.204 55.886 56.100 -0.016 0.000 0.883 108 R CB 0.248 30.541 30.300 -0.012 0.000 1.250 108 R HN 0.777 nan 8.270 nan 0.000 0.465 109 S N 1.333 117.033 115.700 -0.001 0.000 2.568 109 S HA 0.232 4.703 4.470 0.002 0.000 0.282 109 S C 0.981 175.594 174.600 0.021 0.000 1.338 109 S CA -0.864 57.345 58.200 0.015 0.000 1.045 109 S CB 0.020 63.232 63.200 0.020 0.000 0.873 109 S HN 0.532 nan 8.310 nan 0.000 0.516 110 I N 0.246 120.840 120.570 0.041 0.000 2.710 110 I HA 0.223 4.394 4.170 0.002 0.000 0.286 110 I C 0.337 176.478 176.117 0.039 0.000 1.181 110 I CA -0.562 60.756 61.300 0.030 0.000 1.430 110 I CB 0.000 38.009 38.000 0.015 0.000 1.367 110 I HN 0.455 nan 8.210 nan 0.000 0.577 111 N N 4.122 122.844 118.700 0.037 0.000 2.327 111 N HA 0.195 4.936 4.740 0.002 0.000 0.257 111 N C -0.171 175.355 175.510 0.026 0.000 1.281 111 N CA -0.543 52.528 53.050 0.035 0.000 0.942 111 N CB 1.071 39.583 38.487 0.042 0.000 1.199 111 N HN 0.665 nan 8.380 nan 0.000 0.532 112 V N -2.151 117.777 119.914 0.022 0.000 2.153 112 V HA 0.623 4.745 4.120 0.002 0.000 0.250 112 V C 0.916 177.015 176.094 0.008 0.000 1.334 112 V CA -0.178 62.130 62.300 0.012 0.000 1.249 112 V CB -0.517 31.313 31.823 0.013 0.000 1.371 112 V HN 0.835 nan 8.190 nan 0.000 0.498 113 G N 1.924 110.726 108.800 0.004 0.000 2.321 113 G HA2 -0.090 3.871 3.960 0.002 0.000 0.177 113 G HA3 -0.090 3.871 3.960 0.002 0.000 0.177 113 G C -0.064 174.846 174.900 0.016 0.000 1.072 113 G CA 0.061 45.163 45.100 0.003 0.000 0.768 113 G HN 0.570 nan 8.290 nan 0.000 0.481 114 E N -0.145 120.070 120.200 0.024 0.000 3.257 114 E HA 0.091 4.443 4.350 0.002 0.000 0.402 114 E C -0.105 176.532 176.600 0.060 0.000 0.383 114 E CA -0.591 55.848 56.400 0.066 0.000 2.262 114 E CB 0.145 29.908 29.700 0.105 0.000 2.162 114 E HN 0.170 nan 8.360 nan 0.000 0.484 115 D N 1.944 122.394 120.400 0.083 0.000 2.899 115 D HA -0.119 4.522 4.640 0.002 0.000 0.254 115 D C 0.760 177.081 176.300 0.035 0.000 1.320 115 D CA 0.510 54.563 54.000 0.087 0.000 0.929 115 D CB 0.397 41.216 40.800 0.031 0.000 1.148 115 D HN 0.155 nan 8.370 nan 0.000 0.571 116 L N 3.486 124.730 121.223 0.035 0.000 2.072 116 L HA -0.153 4.188 4.340 0.002 0.000 0.205 116 L C 1.629 178.531 176.870 0.053 0.000 1.079 116 L CA 1.769 56.622 54.840 0.022 0.000 0.752 116 L CB 0.141 42.203 42.059 0.006 0.000 0.906 116 L HN 0.464 nan 8.230 nan 0.000 0.436 117 R N -4.337 116.219 120.500 0.093 0.000 4.102 117 R HA 0.161 4.502 4.340 0.002 0.000 0.031 117 R C 1.206 177.629 176.300 0.205 0.000 0.815 117 R CA 0.194 56.404 56.100 0.184 0.000 2.664 117 R CB -0.476 29.900 30.300 0.127 0.000 1.047 117 R HN -0.171 nan 8.270 nan 0.000 0.497 118 R N -0.692 119.830 120.500 0.037 0.000 1.252 118 R HA -0.340 4.002 4.340 0.002 0.000 0.031 118 R C 1.313 177.480 176.300 -0.221 0.000 0.958 118 R CA 2.435 58.441 56.100 -0.156 0.000 1.965 118 R CB -1.881 28.223 30.300 -0.328 0.000 0.201 118 R HN 0.413 nan 8.270 nan 0.000 0.724 119 Y N -0.100 120.277 120.300 0.130 0.000 2.365 119 Y HA 0.384 4.935 4.550 0.003 0.000 0.293 119 Y C 0.934 176.768 175.900 -0.111 0.000 1.119 119 Y CA 0.886 59.012 58.100 0.044 0.000 1.203 119 Y CB 0.444 38.984 38.460 0.135 0.000 1.026 119 Y HN 0.055 nan 8.280 nan 0.000 0.549 120 L N -0.046 121.204 121.223 0.044 0.000 2.526 120 L HA 0.319 4.661 4.340 0.002 0.000 0.263 120 L C -1.626 175.265 176.870 0.035 0.000 0.943 120 L CA -0.774 53.948 54.840 -0.198 0.000 0.859 120 L CB 2.345 43.910 42.059 -0.823 0.000 1.313 120 L HN -0.137 nan 8.230 nan 0.000 0.406 121 D N 0.752 121.153 120.400 0.001 0.000 2.423 121 D HA 0.386 5.028 4.640 0.002 0.000 0.235 121 D C -0.659 175.661 176.300 0.033 0.000 1.011 121 D CA -0.377 53.663 54.000 0.066 0.000 0.963 121 D CB 2.961 43.782 40.800 0.034 0.000 1.349 121 D HN 0.093 nan 8.370 nan 0.000 0.508 122 V N 2.260 122.211 119.914 0.061 0.000 2.486 122 V HA 0.369 4.491 4.120 0.002 0.000 0.290 122 V C 1.572 177.654 176.094 -0.020 0.000 0.991 122 V CA 1.703 64.021 62.300 0.029 0.000 1.142 122 V CB 0.053 31.900 31.823 0.039 0.000 0.926 122 V HN 0.924 nan 8.190 nan 0.000 0.472 123 G N 3.932 112.692 108.800 -0.067 0.000 2.255 123 G HA2 -0.148 3.813 3.960 0.002 0.000 0.196 123 G HA3 -0.148 3.813 3.960 0.002 0.000 0.196 123 G C -0.149 174.644 174.900 -0.178 0.000 0.998 123 G CA -0.247 44.783 45.100 -0.117 0.000 0.656 123 G HN 0.620 nan 8.290 nan 0.000 0.490 124 D N 0.360 120.671 120.400 -0.148 0.000 2.304 124 D HA 0.495 5.136 4.640 0.002 0.000 0.250 124 D C 0.096 176.280 176.300 -0.193 0.000 1.107 124 D CA 0.062 53.976 54.000 -0.144 0.000 0.885 124 D CB 0.516 41.241 40.800 -0.125 0.000 1.192 124 D HN 0.289 nan 8.370 nan 0.000 0.436 125 Y N 0.525 120.762 120.300 -0.104 0.000 2.309 125 Y HA 0.352 4.904 4.550 0.002 0.000 0.327 125 Y C 0.323 176.106 175.900 -0.196 0.000 1.172 125 Y CA -0.348 57.673 58.100 -0.132 0.000 1.280 125 Y CB 1.057 39.437 38.460 -0.133 0.000 1.234 125 Y HN 0.007 nan 8.280 nan 0.000 0.512 126 V N 5.076 125.013 119.914 0.039 0.000 2.686 126 V HA 0.375 4.497 4.120 0.002 0.000 0.306 126 V C -0.511 175.526 176.094 -0.096 0.000 1.065 126 V CA -1.081 61.160 62.300 -0.098 0.000 0.894 126 V CB 1.837 33.581 31.823 -0.131 0.000 1.004 126 V HN 0.526 nan 8.190 nan 0.000 0.424 127 I N 3.573 124.046 120.570 -0.162 0.000 2.331 127 I HA 0.840 5.012 4.170 0.002 0.000 0.292 127 I C 0.324 176.377 176.117 -0.108 0.000 0.998 127 I CA -0.200 61.025 61.300 -0.125 0.000 1.267 127 I CB 1.459 39.332 38.000 -0.211 0.000 1.386 127 I HN 0.807 nan 8.210 nan 0.000 0.476 128 A N 6.470 129.257 122.820 -0.056 0.000 2.594 128 A HA 0.767 5.089 4.320 0.002 0.000 0.295 128 A C -0.877 176.699 177.584 -0.014 0.000 1.071 128 A CA -0.923 51.085 52.037 -0.048 0.000 0.685 128 A CB 1.715 20.683 19.000 -0.052 0.000 1.285 128 A HN 0.796 nan 8.150 nan 0.000 0.405 129 R N 0.533 121.028 120.500 -0.008 0.000 2.598 129 R HA 0.711 5.053 4.340 0.002 0.000 0.279 129 R C -1.321 174.992 176.300 0.021 0.000 0.984 129 R CA -0.653 55.455 56.100 0.014 0.000 0.999 129 R CB 0.802 31.113 30.300 0.017 0.000 1.114 129 R HN 0.384 nan 8.270 nan 0.000 0.493 130 I N 3.216 123.808 120.570 0.037 0.000 2.372 130 I HA -0.070 4.101 4.170 0.002 0.000 0.298 130 I C 1.655 177.809 176.117 0.061 0.000 1.137 130 I CA 0.233 61.565 61.300 0.053 0.000 1.314 130 I CB 0.662 38.694 38.000 0.052 0.000 1.444 130 I HN 0.837 nan 8.210 nan 0.000 0.541 131 E N 4.124 124.356 120.200 0.053 0.000 2.106 131 E HA -0.135 4.216 4.350 0.002 0.000 0.192 131 E C 0.348 176.987 176.600 0.065 0.000 0.984 131 E CA 0.705 57.133 56.400 0.047 0.000 0.806 131 E CB 0.117 29.835 29.700 0.030 0.000 0.750 131 E HN 0.539 nan 8.360 nan 0.000 0.458 132 N N -0.952 117.802 118.700 0.090 0.000 2.371 132 N HA 0.408 5.149 4.740 0.002 0.000 0.280 132 N C -2.179 173.439 175.510 0.181 0.000 1.084 132 N CA -0.737 52.376 53.050 0.104 0.000 0.892 132 N CB 1.766 40.291 38.487 0.063 0.000 1.653 132 N HN 0.182 nan 8.380 nan 0.000 0.480 133 F N 2.081 122.017 119.950 -0.024 0.000 2.703 133 F HA 0.592 5.121 4.527 0.002 0.000 0.308 133 F C -1.447 174.308 175.800 -0.075 0.000 1.126 133 F CA -0.379 57.584 58.000 -0.061 0.000 0.959 133 F CB 1.152 40.104 39.000 -0.079 0.000 1.297 133 F HN 0.759 nan 8.300 nan 0.000 0.441 134 D N 1.903 121.506 120.400 -1.328 0.000 4.142 134 D HA 0.230 4.872 4.640 0.002 0.000 0.356 134 D C -0.109 175.566 176.300 -1.042 0.000 1.601 134 D CA -0.677 52.657 54.000 -1.111 0.000 0.970 134 D CB 0.725 41.259 40.800 -0.444 0.000 1.490 134 D HN 0.360 nan 8.370 nan 0.000 0.621 135 R N -0.056 120.140 120.500 -0.507 0.000 2.090 135 R HA 0.169 4.510 4.340 0.002 0.000 0.219 135 R C 2.002 178.154 176.300 -0.247 0.000 1.100 135 R CA 1.979 57.891 56.100 -0.313 0.000 0.991 135 R CB -0.184 30.008 30.300 -0.180 0.000 0.893 135 R HN 0.464 nan 8.270 nan 0.000 0.443 136 S N -0.069 115.500 115.700 -0.219 0.000 2.470 136 S HA 0.085 4.557 4.470 0.002 0.000 0.225 136 S C 0.933 175.444 174.600 -0.148 0.000 1.006 136 S CA 0.180 58.292 58.200 -0.146 0.000 0.934 136 S CB -0.480 62.655 63.200 -0.109 0.000 0.778 136 S HN 0.414 nan 8.310 nan 0.000 0.517 137 I N -1.075 119.363 120.570 -0.220 0.000 2.797 137 I HA 0.682 4.853 4.170 0.002 0.000 0.307 137 I C -1.512 174.491 176.117 -0.190 0.000 1.033 137 I CA -1.062 60.144 61.300 -0.157 0.000 1.071 137 I CB 1.558 39.497 38.000 -0.102 0.000 1.255 137 I HN -0.271 nan 8.210 nan 0.000 0.445 138 D N 4.095 124.472 120.400 -0.038 0.000 2.312 138 D HA 0.395 5.036 4.640 0.002 0.000 0.248 138 D C -2.489 173.928 176.300 0.195 0.000 1.086 138 D CA -1.396 52.645 54.000 0.068 0.000 0.948 138 D CB 0.934 41.819 40.800 0.141 0.000 1.162 138 D HN 0.396 nan 8.370 nan 0.000 0.446 139 P HA 0.040 nan 4.420 nan 0.000 0.267 139 P C -0.682 176.747 177.300 0.215 0.000 1.209 139 P CA -0.075 63.203 63.100 0.297 0.000 0.763 139 P CB 0.511 32.305 31.700 0.156 0.000 0.816 140 V N 5.081 125.106 119.914 0.185 0.000 2.472 140 V HA 0.369 4.490 4.120 0.002 0.000 0.290 140 V C 0.553 176.697 176.094 0.083 0.000 1.037 140 V CA -0.538 61.848 62.300 0.142 0.000 0.908 140 V CB 1.170 33.072 31.823 0.132 0.000 0.985 140 V HN 0.360 nan 8.190 nan 0.000 0.454 141 L N 2.500 123.742 121.223 0.032 0.000 2.304 141 L HA 0.783 5.124 4.340 0.002 0.000 0.268 141 L C 0.044 176.906 176.870 -0.014 0.000 1.010 141 L CA -0.412 54.435 54.840 0.011 0.000 0.813 141 L CB 2.025 44.086 42.059 0.003 0.000 1.315 141 L HN 0.679 nan 8.230 nan 0.000 0.445 142 S N -0.521 115.170 115.700 -0.015 0.000 2.572 142 S HA 0.419 4.890 4.470 0.002 0.000 0.274 142 S C -0.251 174.324 174.600 -0.041 0.000 1.150 142 S CA -0.623 57.562 58.200 -0.025 0.000 0.944 142 S CB 1.728 64.921 63.200 -0.013 0.000 1.071 142 S HN 0.405 nan 8.310 nan 0.000 0.479 143 V N 3.290 123.170 119.914 -0.056 0.000 3.170 143 V HA 0.465 4.587 4.120 0.002 0.000 0.354 143 V C 1.195 177.247 176.094 -0.070 0.000 1.350 143 V CA -0.024 62.228 62.300 -0.080 0.000 1.244 143 V CB -0.541 31.215 31.823 -0.113 0.000 1.222 143 V HN 0.717 nan 8.190 nan 0.000 0.478 144 K N 1.664 122.034 120.400 -0.051 0.000 2.044 144 K HA 0.263 4.585 4.320 0.002 0.000 0.204 144 K C 1.601 178.174 176.600 -0.046 0.000 1.045 144 K CA 0.821 57.083 56.287 -0.043 0.000 0.951 144 K CB -0.329 32.153 32.500 -0.029 0.000 0.738 144 K HN 0.639 nan 8.250 nan 0.000 0.443 145 G N 1.711 110.485 108.800 -0.044 0.000 2.902 145 G HA2 -0.135 3.826 3.960 0.002 0.000 0.240 145 G HA3 -0.135 3.826 3.960 0.002 0.000 0.240 145 G C -0.447 174.415 174.900 -0.063 0.000 1.244 145 G CA -0.490 44.582 45.100 -0.046 0.000 0.862 145 G HN 0.045 nan 8.290 nan 0.000 0.603 146 K N 0.413 120.778 120.400 -0.059 0.000 2.448 146 K HA 0.156 4.477 4.320 0.002 0.000 0.278 146 K C 0.688 177.223 176.600 -0.108 0.000 1.009 146 K CA 0.521 56.769 56.287 -0.067 0.000 0.995 146 K CB 0.458 32.929 32.500 -0.048 0.000 0.917 146 K HN 0.741 nan 8.250 nan 0.000 0.481 147 D N -0.793 119.541 120.400 -0.110 0.000 3.079 147 D HA -0.189 4.452 4.640 0.002 0.000 0.214 147 D C 0.070 176.241 176.300 -0.216 0.000 1.145 147 D CA 1.006 54.913 54.000 -0.155 0.000 0.958 147 D CB -1.229 39.466 40.800 -0.175 0.000 1.117 147 D HN 0.391 nan 8.370 nan 0.000 0.416 148 L N -0.423 120.696 121.223 -0.174 0.000 2.416 148 L HA 0.665 5.007 4.340 0.002 0.000 0.262 148 L C 1.599 178.371 176.870 -0.163 0.000 1.093 148 L CA 0.345 55.080 54.840 -0.175 0.000 0.801 148 L CB 1.280 43.262 42.059 -0.128 0.000 1.191 148 L HN 0.259 nan 8.230 nan 0.000 0.459 149 G N 0.575 109.271 108.800 -0.173 0.000 2.384 149 G HA2 -0.148 3.813 3.960 0.002 0.000 0.204 149 G HA3 -0.148 3.813 3.960 0.002 0.000 0.204 149 G C -0.880 173.894 174.900 -0.209 0.000 1.237 149 G CA -0.672 44.322 45.100 -0.178 0.000 1.060 149 G HN 0.691 nan 8.290 nan 0.000 0.514 150 R N -0.593 119.791 120.500 -0.193 0.000 2.590 150 R HA 0.468 4.810 4.340 0.002 0.000 0.274 150 R C -0.010 176.152 176.300 -0.230 0.000 1.061 150 R CA -0.255 55.731 56.100 -0.191 0.000 1.081 150 R CB 0.552 30.764 30.300 -0.147 0.000 0.984 150 R HN 0.481 nan 8.270 nan 0.000 0.448 151 V N 3.371 123.135 119.914 -0.250 0.000 2.439 151 V HA 0.140 4.262 4.120 0.002 0.000 0.282 151 V C 0.084 176.099 176.094 -0.131 0.000 1.039 151 V CA 0.162 62.242 62.300 -0.367 0.000 0.913 151 V CB 1.793 33.264 31.823 -0.587 0.000 0.983 151 V HN 0.900 nan 8.190 nan 0.000 0.460 152 S N 4.904 120.573 115.700 -0.051 0.000 2.843 152 S HA 0.313 4.785 4.470 0.002 0.000 0.249 152 S C -0.085 174.596 174.600 0.136 0.000 1.047 152 S CA -0.524 57.702 58.200 0.045 0.000 1.042 152 S CB -0.402 62.810 63.200 0.021 0.000 0.936 152 S HN 0.990 nan 8.310 nan 0.000 0.531 153 N N -0.211 118.639 118.700 0.250 0.000 4.001 153 N HA 0.310 5.052 4.740 0.002 0.000 0.234 153 N C -0.132 175.613 175.510 0.391 0.000 1.314 153 N CA 0.119 53.327 53.050 0.262 0.000 0.781 153 N CB 0.124 38.717 38.487 0.176 0.000 1.509 153 N HN 0.361 nan 8.380 nan 0.000 0.421 154 G N -1.016 107.894 108.800 0.184 0.000 2.568 154 G HA2 0.383 4.344 3.960 0.002 0.000 0.222 154 G HA3 0.383 4.344 3.960 0.002 0.000 0.222 154 G C -0.414 174.544 174.900 0.096 0.000 1.321 154 G CA 0.784 45.913 45.100 0.048 0.000 0.893 154 G HN 1.773 nan 8.290 nan 0.000 0.569 155 I N -1.389 119.182 120.570 0.002 0.000 2.647 155 I HA 0.818 4.990 4.170 0.002 0.000 0.295 155 I C 0.301 176.453 176.117 0.057 0.000 1.078 155 I CA -0.958 60.371 61.300 0.049 0.000 1.048 155 I CB 1.808 39.810 38.000 0.005 0.000 1.239 155 I HN 1.315 nan 8.210 nan 0.000 0.421 156 V N 6.024 125.975 119.914 0.061 0.000 2.370 156 V HA 0.537 4.659 4.120 0.002 0.000 0.279 156 V C 0.091 176.180 176.094 -0.010 0.000 1.029 156 V CA -0.381 61.899 62.300 -0.033 0.000 0.870 156 V CB 1.014 32.569 31.823 -0.446 0.000 0.984 156 V HN 0.670 nan 8.190 nan 0.000 0.451 157 I N 4.322 124.884 120.570 -0.013 0.000 2.321 157 I HA 0.365 4.537 4.170 0.002 0.000 0.291 157 I C -0.475 175.639 176.117 -0.005 0.000 0.998 157 I CA -0.508 60.790 61.300 -0.003 0.000 1.227 157 I CB 1.425 39.417 38.000 -0.014 0.000 1.368 157 I HN 0.521 nan 8.210 nan 0.000 0.466 158 D N 7.417 127.827 120.400 0.017 0.000 2.256 158 D HA 0.585 5.226 4.640 0.002 0.000 0.250 158 D C -0.200 176.106 176.300 0.009 0.000 1.093 158 D CA 0.044 54.056 54.000 0.020 0.000 0.882 158 D CB 1.249 42.078 40.800 0.049 0.000 1.185 158 D HN 0.420 nan 8.370 nan 0.000 0.437 159 I N -2.810 117.759 120.570 -0.001 0.000 3.174 159 I HA 0.473 4.645 4.170 0.002 0.000 0.313 159 I C -0.520 175.596 176.117 -0.001 0.000 1.155 159 I CA -1.452 59.845 61.300 -0.005 0.000 0.977 159 I CB 1.443 39.431 38.000 -0.021 0.000 1.248 159 I HN 0.013 nan 8.210 nan 0.000 0.453 160 M N 2.525 122.122 119.600 -0.005 0.000 2.356 160 M HA 0.174 4.656 4.480 0.002 0.000 0.348 160 M C -1.769 174.515 176.300 -0.027 0.000 1.595 160 M CA -1.001 54.291 55.300 -0.012 0.000 1.095 160 M CB 0.009 32.597 32.600 -0.020 0.000 1.963 160 M HN 0.385 nan 8.290 nan 0.000 0.459 161 P HA -0.140 nan 4.420 nan 0.000 0.224 161 P C 1.280 178.568 177.300 -0.020 0.000 1.142 161 P CA 0.785 63.888 63.100 0.004 0.000 0.778 161 P CB 0.138 31.887 31.700 0.081 0.000 0.764 162 V N -1.114 118.758 119.914 -0.070 0.000 3.129 162 V HA -0.046 4.076 4.120 0.002 0.000 0.259 162 V C 1.518 177.571 176.094 -0.068 0.000 1.116 162 V CA 1.573 63.818 62.300 -0.091 0.000 1.127 162 V CB -0.624 31.108 31.823 -0.152 0.000 0.742 162 V HN -0.012 nan 8.190 nan 0.000 0.474 163 K N -0.894 119.475 120.400 -0.051 0.000 2.374 163 K HA 0.175 4.497 4.320 0.002 0.000 0.196 163 K C 1.529 178.103 176.600 -0.043 0.000 1.023 163 K CA 0.228 56.490 56.287 -0.042 0.000 1.103 163 K CB 0.434 32.915 32.500 -0.032 0.000 0.848 163 K HN 0.276 nan 8.250 nan 0.000 0.528 164 V N 1.753 121.640 119.914 -0.046 0.000 2.282 164 V HA -0.232 3.889 4.120 0.002 0.000 0.249 164 V C -0.984 175.074 176.094 -0.060 0.000 1.057 164 V CA 1.986 64.249 62.300 -0.062 0.000 1.032 164 V CB -0.941 30.845 31.823 -0.062 0.000 0.645 164 V HN 0.231 nan 8.190 nan 0.000 0.447 165 P HA -0.143 nan 4.420 nan 0.000 0.218 165 P C 1.692 178.971 177.300 -0.035 0.000 1.148 165 P CA 1.244 64.322 63.100 -0.037 0.000 0.822 165 P CB -0.029 31.656 31.700 -0.025 0.000 0.784 166 R N -0.397 120.083 120.500 -0.034 0.000 2.093 166 R HA -0.021 4.320 4.340 0.002 0.000 0.224 166 R C 1.872 178.158 176.300 -0.024 0.000 1.101 166 R CA 0.999 57.082 56.100 -0.028 0.000 0.979 166 R CB -1.231 29.052 30.300 -0.028 0.000 0.877 166 R HN -0.027 nan 8.270 nan 0.000 0.441 167 V N 0.547 120.443 119.914 -0.030 0.000 2.515 167 V HA -0.169 3.952 4.120 0.002 0.000 0.250 167 V C 1.986 178.076 176.094 -0.006 0.000 1.058 167 V CA 1.620 63.907 62.300 -0.022 0.000 1.064 167 V CB -0.350 31.451 31.823 -0.036 0.000 0.675 167 V HN 0.295 nan 8.190 nan 0.000 0.461 168 I N -0.421 120.134 120.570 -0.025 0.000 2.584 168 I HA 0.305 4.477 4.170 0.002 0.000 0.255 168 I C 1.416 177.544 176.117 0.018 0.000 1.145 168 I CA 0.839 62.132 61.300 -0.012 0.000 1.462 168 I CB -0.614 37.334 38.000 -0.087 0.000 1.102 168 I HN 0.461 nan 8.210 nan 0.000 0.433 169 G N 1.008 109.807 108.800 -0.001 0.000 2.782 169 G HA2 -0.189 3.773 3.960 0.002 0.000 0.228 169 G HA3 -0.189 3.773 3.960 0.002 0.000 0.228 169 G C -0.118 174.784 174.900 0.004 0.000 1.372 169 G CA -0.286 44.816 45.100 0.004 0.000 0.862 169 G HN 0.488 nan 8.290 nan 0.000 0.547 170 K N -0.161 120.241 120.400 0.003 0.000 2.383 170 K HA 0.634 4.956 4.320 0.002 0.000 0.286 170 K C 0.996 177.603 176.600 0.012 0.000 1.051 170 K CA 0.960 57.249 56.287 0.003 0.000 0.974 170 K CB 0.036 32.535 32.500 -0.002 0.000 0.968 170 K HN 2.503 nan 8.250 nan 0.000 0.475 171 N N 0.621 119.328 118.700 0.012 0.000 2.714 171 N HA -0.225 4.516 4.740 0.002 0.000 0.253 171 N C 0.301 175.834 175.510 0.038 0.000 1.024 171 N CA 2.412 55.474 53.050 0.021 0.000 0.726 171 N CB -2.135 36.363 38.487 0.019 0.000 0.908 171 N HN 1.756 nan 8.380 nan 0.000 0.542 172 K N -1.284 119.140 120.400 0.039 0.000 3.311 172 K HA -0.235 4.086 4.320 0.002 0.000 0.270 172 K C 1.261 177.937 176.600 0.128 0.000 0.927 172 K CA 2.181 58.515 56.287 0.078 0.000 0.706 172 K CB -2.718 29.833 32.500 0.086 0.000 1.418 172 K HN 1.455 nan 8.250 nan 0.000 0.459 173 S N -1.653 114.097 115.700 0.082 0.000 2.527 173 S HA 0.188 4.660 4.470 0.002 0.000 0.227 173 S C 1.860 176.495 174.600 0.059 0.000 1.059 173 S CA 0.464 58.702 58.200 0.063 0.000 0.919 173 S CB 0.214 63.433 63.200 0.031 0.000 0.805 173 S HN 0.505 nan 8.310 nan 0.000 0.500 174 M N 0.795 120.432 119.600 0.061 0.000 2.557 174 M HA 0.134 4.615 4.480 0.002 0.000 0.259 174 M C 1.646 178.009 176.300 0.105 0.000 1.086 174 M CA 0.666 55.997 55.300 0.052 0.000 1.096 174 M CB -0.898 31.719 32.600 0.028 0.000 1.424 174 M HN 0.443 nan 8.290 nan 0.000 0.488 175 Y N 2.134 122.422 120.300 -0.020 0.000 2.036 175 Y HA -0.208 4.344 4.550 0.003 0.000 0.273 175 Y C 1.970 177.861 175.900 -0.015 0.000 1.135 175 Y CA 1.827 59.917 58.100 -0.016 0.000 1.106 175 Y CB -0.478 37.980 38.460 -0.004 0.000 0.976 175 Y HN 0.262 nan 8.280 nan 0.000 0.483 176 E N -0.787 119.354 120.200 -0.098 0.000 2.482 176 E HA -0.073 4.278 4.350 0.002 0.000 0.196 176 E C 1.843 178.373 176.600 -0.116 0.000 1.047 176 E CA 1.028 57.294 56.400 -0.223 0.000 0.869 176 E CB -0.089 29.499 29.700 -0.187 0.000 0.836 176 E HN 0.668 nan 8.360 nan 0.000 0.520 177 T N -1.464 113.056 114.554 -0.056 0.000 3.043 177 T HA -0.008 4.343 4.350 0.002 0.000 0.263 177 T C 1.725 176.397 174.700 -0.047 0.000 1.094 177 T CA 0.351 62.425 62.100 -0.043 0.000 1.127 177 T CB 0.071 68.926 68.868 -0.022 0.000 0.905 177 T HN -0.027 nan 8.240 nan 0.000 0.490 178 L N 0.820 122.016 121.223 -0.046 0.000 2.515 178 L HA 0.299 4.640 4.340 0.002 0.000 0.223 178 L C 2.516 179.340 176.870 -0.075 0.000 1.079 178 L CA 0.825 55.639 54.840 -0.043 0.000 0.857 178 L CB -0.260 41.792 42.059 -0.011 0.000 1.050 178 L HN 0.173 nan 8.230 nan 0.000 0.476 179 T N -1.687 112.785 114.554 -0.137 0.000 3.163 179 T HA 0.025 4.376 4.350 0.002 0.000 0.260 179 T C 0.890 175.495 174.700 -0.159 0.000 1.156 179 T CA 0.737 62.715 62.100 -0.205 0.000 1.072 179 T CB -0.090 68.498 68.868 -0.467 0.000 0.937 179 T HN 0.087 nan 8.240 nan 0.000 0.528 180 S N 0.471 116.099 115.700 -0.119 0.000 2.569 180 S HA 0.465 4.936 4.470 0.002 0.000 0.215 180 S C 0.592 175.152 174.600 -0.067 0.000 1.096 180 S CA -0.590 57.555 58.200 -0.092 0.000 1.183 180 S CB 0.542 63.686 63.200 -0.093 0.000 1.324 180 S HN 0.433 nan 8.310 nan 0.000 0.421 181 K N 0.567 120.930 120.400 -0.061 0.000 2.972 181 K HA 0.691 5.012 4.320 0.002 0.000 0.187 181 K C -0.093 176.477 176.600 -0.050 0.000 1.122 181 K CA 0.145 56.403 56.287 -0.049 0.000 1.080 181 K CB -0.048 32.427 32.500 -0.042 0.000 0.720 181 K HN 0.901 nan 8.250 nan 0.000 0.429 182 S N -3.316 112.349 115.700 -0.058 0.000 2.683 182 S HA 0.502 4.973 4.470 0.002 0.000 0.276 182 S C 0.544 175.097 174.600 -0.077 0.000 0.886 182 S CA 0.148 58.310 58.200 -0.064 0.000 1.071 182 S CB -0.138 63.024 63.200 -0.063 0.000 1.346 182 S HN 1.838 nan 8.310 nan 0.000 0.453 183 G N -1.363 107.386 108.800 -0.086 0.000 2.200 183 G HA2 0.390 4.351 3.960 0.002 0.000 0.145 183 G HA3 0.390 4.351 3.960 0.002 0.000 0.145 183 G C 0.768 175.598 174.900 -0.117 0.000 1.021 183 G CA 0.294 45.340 45.100 -0.091 0.000 0.720 183 G HN 2.009 nan 8.290 nan 0.000 0.494 184 C N 0.978 120.208 119.300 -0.116 0.000 2.576 184 C HA 0.926 5.387 4.460 0.002 0.000 0.394 184 C C 1.599 176.505 174.990 -0.140 0.000 1.876 184 C CA 0.287 59.230 59.018 -0.125 0.000 1.858 184 C CB 0.368 28.046 27.740 -0.103 0.000 1.943 184 C HN 1.537 nan 8.230 nan 0.000 0.479 185 S N 0.714 116.344 115.700 -0.117 0.000 2.498 185 S HA 0.380 4.851 4.470 0.002 0.000 0.281 185 S C -0.376 174.216 174.600 -0.014 0.000 1.265 185 S CA 0.121 58.306 58.200 -0.024 0.000 1.071 185 S CB -0.013 63.230 63.200 0.072 0.000 0.894 185 S HN 1.024 nan 8.310 nan 0.000 0.491 186 I N 4.947 125.564 120.570 0.080 0.000 2.308 186 I HA 0.346 4.517 4.170 0.002 0.000 0.293 186 I C -0.774 175.525 176.117 0.303 0.000 1.078 186 I CA -0.968 60.402 61.300 0.116 0.000 1.292 186 I CB -0.107 37.939 38.000 0.077 0.000 1.423 186 I HN 0.755 nan 8.210 nan 0.000 0.493 187 F N 8.761 128.788 119.950 0.128 0.000 2.368 187 F HA 0.342 4.871 4.527 0.003 0.000 0.362 187 F C -0.500 175.330 175.800 0.049 0.000 1.137 187 F CA -0.684 57.386 58.000 0.118 0.000 1.161 187 F CB 0.629 39.745 39.000 0.193 0.000 1.265 187 F HN 0.122 nan 8.300 nan 0.000 0.530 188 V N 7.416 127.032 119.914 -0.498 0.000 2.364 188 V HA 0.328 4.449 4.120 0.002 0.000 0.252 188 V C 0.835 176.381 176.094 -0.913 0.000 1.075 188 V CA -0.267 61.720 62.300 -0.522 0.000 1.033 188 V CB -0.664 30.977 31.823 -0.303 0.000 1.116 188 V HN 0.893 nan 8.190 nan 0.000 0.488 189 A N 4.615 126.903 122.820 -0.886 0.000 2.371 189 A HA 0.302 4.624 4.320 0.002 0.000 0.257 189 A C 1.294 178.647 177.584 -0.386 0.000 1.089 189 A CA -0.491 51.121 52.037 -0.707 0.000 0.794 189 A CB 0.104 18.879 19.000 -0.375 0.000 1.029 189 A HN 0.764 nan 8.150 nan 0.000 0.488 190 N N 1.411 119.942 118.700 -0.282 0.000 2.513 190 N HA -0.153 4.588 4.740 0.002 0.000 0.187 190 N C 1.083 176.435 175.510 -0.263 0.000 1.056 190 N CA 1.056 54.006 53.050 -0.166 0.000 0.907 190 N CB -0.223 38.242 38.487 -0.035 0.000 0.954 190 N HN 0.823 nan 8.380 nan 0.000 0.445 191 N N 0.319 118.752 118.700 -0.445 0.000 2.494 191 N HA -0.063 4.679 4.740 0.002 0.000 0.182 191 N C 0.660 176.021 175.510 -0.248 0.000 1.076 191 N CA 0.441 53.119 53.050 -0.620 0.000 0.908 191 N CB 0.220 38.435 38.487 -0.454 0.000 0.967 191 N HN 0.226 nan 8.380 nan 0.000 0.449 192 G N 0.976 109.685 108.800 -0.151 0.000 2.149 192 G HA2 -0.235 3.727 3.960 0.002 0.000 0.235 192 G HA3 -0.235 3.727 3.960 0.002 0.000 0.235 192 G C -0.307 174.550 174.900 -0.072 0.000 1.018 192 G CA -0.262 44.794 45.100 -0.074 0.000 0.728 192 G HN 0.299 nan 8.290 nan 0.000 0.508 193 R N -0.393 120.040 120.500 -0.112 0.000 2.515 193 R HA 0.549 4.890 4.340 0.002 0.000 0.291 193 R C -0.213 176.021 176.300 -0.110 0.000 1.046 193 R CA -0.794 55.255 56.100 -0.085 0.000 0.914 193 R CB 1.529 31.791 30.300 -0.063 0.000 1.191 193 R HN 0.539 nan 8.270 nan 0.000 0.435 194 I N -1.201 119.327 120.570 -0.070 0.000 2.460 194 I HA 0.561 4.733 4.170 0.002 0.000 0.298 194 I C -0.858 175.303 176.117 0.073 0.000 0.989 194 I CA -0.644 60.632 61.300 -0.042 0.000 1.173 194 I CB 1.307 39.273 38.000 -0.056 0.000 1.338 194 I HN 0.605 nan 8.210 nan 0.000 0.456 195 W N 6.776 128.051 121.300 -0.041 0.000 2.278 195 W HA 0.822 5.483 4.660 0.002 0.000 0.317 195 W C -0.870 175.658 176.519 0.015 0.000 1.030 195 W CA -0.948 56.378 57.345 -0.031 0.000 1.334 195 W CB 1.065 30.527 29.460 0.004 0.000 1.215 195 W HN 0.859 nan 8.180 nan 0.000 0.405 196 A N 3.668 126.222 122.820 -0.442 0.000 2.303 196 A HA 0.644 4.966 4.320 0.002 0.000 0.317 196 A C -0.192 176.921 177.584 -0.785 0.000 1.149 196 A CA -0.437 51.305 52.037 -0.492 0.000 0.822 196 A CB 1.416 20.273 19.000 -0.239 0.000 1.131 196 A HN 0.538 nan 8.150 nan 0.000 0.493 197 T N 1.517 115.691 114.554 -0.634 0.000 3.658 197 T HA 0.287 4.639 4.350 0.002 0.000 0.245 197 T C -0.560 173.976 174.700 -0.273 0.000 1.292 197 T CA -0.236 61.541 62.100 -0.539 0.000 1.598 197 T CB -1.021 67.409 68.868 -0.729 0.000 0.861 197 T HN 0.693 nan 8.240 nan 0.000 0.663 198 C N 3.608 122.787 119.300 -0.200 0.000 2.662 198 C HA 0.287 4.749 4.460 0.002 0.000 0.420 198 C C -0.180 174.755 174.990 -0.091 0.000 1.314 198 C CA -0.989 57.954 59.018 -0.125 0.000 1.963 198 C CB 1.022 28.703 27.740 -0.098 0.000 2.686 198 C HN 0.623 nan 8.230 nan 0.000 0.609 199 P HA -0.141 nan 4.420 nan 0.000 0.210 199 P C 0.009 177.289 177.300 -0.033 0.000 1.151 199 P CA 1.490 64.563 63.100 -0.046 0.000 0.949 199 P CB 0.143 31.820 31.700 -0.038 0.000 0.786 200 S N -3.362 112.321 115.700 -0.027 0.000 2.354 200 S HA 0.570 5.042 4.470 0.002 0.000 0.306 200 S C -1.194 173.393 174.600 -0.021 0.000 0.900 200 S CA -0.400 57.783 58.200 -0.029 0.000 0.921 200 S CB -0.283 62.893 63.200 -0.040 0.000 1.209 200 S HN 0.342 nan 8.310 nan 0.000 0.433 201 R N 1.534 122.025 120.500 -0.016 0.000 2.518 201 R HA 0.825 5.167 4.340 0.002 0.000 0.296 201 R C -0.598 175.696 176.300 -0.010 0.000 1.080 201 R CA -0.112 55.981 56.100 -0.011 0.000 0.922 201 R CB 0.299 30.596 30.300 -0.006 0.000 1.184 201 R HN 1.663 nan 8.270 nan 0.000 0.445 202 F N 0.519 120.463 119.950 -0.010 0.000 2.605 202 F HA 0.610 5.139 4.527 0.002 0.000 0.391 202 F C 1.423 177.216 175.800 -0.012 0.000 1.429 202 F CA 0.301 58.295 58.000 -0.011 0.000 1.138 202 F CB 0.166 39.161 39.000 -0.007 0.000 1.198 202 F HN 1.010 nan 8.300 nan 0.000 0.516 203 S N -0.379 115.312 115.700 -0.015 0.000 2.400 203 S HA 0.149 4.620 4.470 0.002 0.000 0.232 203 S C 0.824 175.413 174.600 -0.019 0.000 1.025 203 S CA 1.534 59.725 58.200 -0.016 0.000 0.993 203 S CB -0.292 62.897 63.200 -0.018 0.000 0.808 203 S HN 1.068 nan 8.310 nan 0.000 0.478 204 E N -0.651 119.536 120.200 -0.022 0.000 8.078 204 E HA -0.119 4.233 4.350 0.002 0.000 0.466 204 E C -0.882 175.700 176.600 -0.030 0.000 0.790 204 E CA 0.514 56.899 56.400 -0.024 0.000 1.391 204 E CB -0.065 29.625 29.700 -0.017 0.000 0.986 204 E HN 0.562 nan 8.360 nan 0.000 0.262 205 E N 5.568 125.746 120.200 -0.036 0.000 2.028 205 E HA 0.087 4.438 4.350 0.002 0.000 0.275 205 E C 0.536 177.116 176.600 -0.032 0.000 1.171 205 E CA -0.107 56.268 56.400 -0.042 0.000 1.186 205 E CB -0.090 29.574 29.700 -0.060 0.000 1.256 205 E HN 0.582 nan 8.360 nan 0.000 0.474 206 I N 2.687 123.243 120.570 -0.025 0.000 3.620 206 I HA -0.077 4.094 4.170 0.002 0.000 0.305 206 I C 1.754 177.858 176.117 -0.021 0.000 1.243 206 I CA 0.038 61.327 61.300 -0.019 0.000 1.196 206 I CB -0.074 37.918 38.000 -0.014 0.000 1.004 206 I HN 0.491 nan 8.210 nan 0.000 0.487 207 L N 0.642 121.849 121.223 -0.028 0.000 2.064 207 L HA -0.297 4.045 4.340 0.002 0.000 0.216 207 L C 2.348 179.202 176.870 -0.025 0.000 1.077 207 L CA 2.021 56.843 54.840 -0.030 0.000 0.766 207 L CB -0.348 41.687 42.059 -0.040 0.000 0.890 207 L HN 0.387 nan 8.230 nan 0.000 0.435 208 I N 0.082 120.637 120.570 -0.025 0.000 2.231 208 I HA -0.435 3.737 4.170 0.002 0.000 0.251 208 I C 2.118 178.227 176.117 -0.013 0.000 1.076 208 I CA 1.972 63.262 61.300 -0.018 0.000 1.347 208 I CB -0.154 37.839 38.000 -0.012 0.000 1.038 208 I HN 0.488 nan 8.210 nan 0.000 0.429 209 E N 0.470 120.662 120.200 -0.012 0.000 2.358 209 E HA -0.082 4.269 4.350 0.002 0.000 0.195 209 E C 2.042 178.635 176.600 -0.012 0.000 1.010 209 E CA 0.976 57.370 56.400 -0.010 0.000 0.856 209 E CB -0.081 29.614 29.700 -0.009 0.000 0.795 209 E HN 0.687 nan 8.360 nan 0.000 0.504 210 A N 1.136 123.946 122.820 -0.016 0.000 1.975 210 A HA 0.031 4.353 4.320 0.002 0.000 0.215 210 A C 2.135 179.708 177.584 -0.018 0.000 1.170 210 A CA 0.218 52.244 52.037 -0.018 0.000 0.656 210 A CB -0.324 18.663 19.000 -0.021 0.000 0.821 210 A HN 0.193 nan 8.150 nan 0.000 0.449 211 I N -0.526 120.034 120.570 -0.017 0.000 2.830 211 I HA -0.176 3.996 4.170 0.002 0.000 0.263 211 I C 2.885 178.994 176.117 -0.013 0.000 1.230 211 I CA 1.068 62.358 61.300 -0.017 0.000 1.480 211 I CB -0.063 37.925 38.000 -0.019 0.000 1.095 211 I HN 0.396 nan 8.210 nan 0.000 0.455 212 R N 0.972 121.465 120.500 -0.010 0.000 2.075 212 R HA -0.057 4.284 4.340 0.002 0.000 0.226 212 R C 2.336 178.632 176.300 -0.006 0.000 1.114 212 R CA 1.492 57.589 56.100 -0.005 0.000 0.972 212 R CB -1.540 28.758 30.300 -0.002 0.000 0.869 212 R HN 0.466 nan 8.270 nan 0.000 0.437 213 K N 0.283 120.676 120.400 -0.011 0.000 2.283 213 K HA 0.310 4.631 4.320 0.002 0.000 0.202 213 K C 2.481 179.066 176.600 -0.024 0.000 1.048 213 K CA 1.595 57.872 56.287 -0.016 0.000 0.948 213 K CB -1.319 nan 32.500 nan 0.000 0.742 213 K HN 0.812 nan 8.250 nan 0.000 0.458 214 I N 1.380 121.936 120.570 -0.023 0.000 2.353 214 I HA -0.070 4.101 4.170 0.002 0.000 0.248 214 I C 2.219 178.324 176.117 -0.019 0.000 1.119 214 I CA 1.982 63.266 61.300 -0.027 0.000 1.417 214 I CB -0.766 nan 38.000 nan 0.000 1.078 214 I HN 0.610 nan 8.210 nan 0.000 0.421 215 E N 0.816 121.011 120.200 -0.008 0.000 2.152 215 E HA -0.182 4.169 4.350 0.002 0.000 0.192 215 E C 1.851 178.466 176.600 0.025 0.000 0.983 215 E CA 1.327 57.730 56.400 0.005 0.000 0.818 215 E CB -0.183 29.520 29.700 0.004 0.000 0.758 215 E HN 0.759 nan 8.360 nan 0.000 0.467 216 N N 0.547 119.258 118.700 0.019 0.000 2.396 216 N HA -0.086 4.656 4.740 0.002 0.000 0.180 216 N C 0.650 176.195 175.510 0.058 0.000 1.028 216 N CA 1.220 54.296 53.050 0.042 0.000 0.893 216 N CB 0.267 38.767 38.487 0.021 0.000 0.967 216 N HN 0.279 nan 8.380 nan 0.000 0.440 217 E N -0.651 119.527 120.200 -0.036 0.000 3.832 217 E HA 0.573 4.925 4.350 0.002 0.000 0.250 217 E C 0.640 177.105 176.600 -0.224 0.000 1.215 217 E CA 0.310 56.558 56.400 -0.252 0.000 1.179 217 E CB -0.742 28.806 29.700 -0.254 0.000 1.270 217 E HN 0.288 nan 8.360 nan 0.000 0.405 218 S N 0.475 116.135 115.700 -0.067 0.000 2.470 218 S HA -0.071 4.401 4.470 0.002 0.000 0.225 218 S C 1.880 176.469 174.600 -0.018 0.000 1.006 218 S CA 1.352 59.538 58.200 -0.024 0.000 0.934 218 S CB -0.654 62.563 63.200 0.028 0.000 0.778 218 S HN 0.772 nan 8.310 nan 0.000 0.517 219 H N 0.399 119.458 119.070 -0.019 0.000 2.436 219 H HA 0.165 4.723 4.556 0.003 0.000 0.294 219 H C 0.451 175.772 175.328 -0.012 0.000 1.048 219 H CA 0.094 56.133 56.048 -0.015 0.000 1.353 219 H CB -0.557 29.198 29.762 -0.012 0.000 1.414 219 H HN 0.308 nan 8.280 nan 0.000 0.536 220 I N 2.082 122.397 120.570 -0.424 0.000 2.529 220 I HA 0.161 4.332 4.170 0.002 0.000 0.284 220 I C 0.422 176.464 176.117 -0.126 0.000 1.082 220 I CA -0.274 60.882 61.300 -0.240 0.000 1.406 220 I CB 0.976 38.801 38.000 -0.291 0.000 1.405 220 I HN 0.051 nan 8.210 nan 0.000 0.548 221 K N 2.735 123.093 120.400 -0.070 0.000 2.281 221 K HA 0.603 4.924 4.320 0.002 0.000 0.242 221 K C 0.776 177.352 176.600 -0.039 0.000 0.971 221 K CA -0.447 55.812 56.287 -0.046 0.000 0.834 221 K CB 1.785 34.270 32.500 -0.026 0.000 1.181 221 K HN 0.619 nan 8.250 nan 0.000 0.435 222 G N 1.570 110.351 108.800 -0.032 0.000 2.880 222 G HA2 0.038 3.999 3.960 0.002 0.000 0.209 222 G HA3 0.038 3.999 3.960 0.002 0.000 0.209 222 G C 0.693 175.573 174.900 -0.033 0.000 1.157 222 G CA 0.647 45.730 45.100 -0.028 0.000 0.779 222 G HN 0.665 nan 8.290 nan 0.000 0.539 223 L N -0.572 120.626 121.223 -0.041 0.000 3.159 223 L HA -0.305 4.036 4.340 0.002 0.000 0.370 223 L C 1.977 178.827 176.870 -0.033 0.000 1.458 223 L CA 2.995 57.808 54.840 -0.045 0.000 3.093 223 L CB -1.548 40.479 42.059 -0.053 0.000 1.152 223 L HN 0.225 nan 8.230 nan 0.000 0.779 224 T N -1.181 113.357 114.554 -0.026 0.000 2.996 224 T HA -0.147 4.204 4.350 0.002 0.000 0.271 224 T C 1.296 175.984 174.700 -0.019 0.000 1.126 224 T CA 1.866 63.955 62.100 -0.019 0.000 1.103 224 T CB -0.402 68.459 68.868 -0.012 0.000 0.870 224 T HN 0.648 nan 8.240 nan 0.000 0.528 225 D N -0.490 119.897 120.400 -0.022 0.000 2.454 225 D HA 0.145 4.787 4.640 0.002 0.000 0.219 225 D C 2.050 178.336 176.300 -0.023 0.000 1.081 225 D CA -0.011 53.977 54.000 -0.021 0.000 0.867 225 D CB 0.071 40.860 40.800 -0.018 0.000 1.054 225 D HN 0.318 nan 8.370 nan 0.000 0.500 226 R N 0.739 121.222 120.500 -0.027 0.000 2.280 226 R HA -0.026 4.315 4.340 0.002 0.000 0.207 226 R C 2.040 178.323 176.300 -0.028 0.000 1.043 226 R CA 0.227 56.309 56.100 -0.029 0.000 1.006 226 R CB -0.050 30.228 30.300 -0.038 0.000 0.885 226 R HN 0.026 nan 8.270 nan 0.000 0.467 227 I N 1.213 121.767 120.570 -0.027 0.000 2.361 227 I HA -0.194 3.977 4.170 0.002 0.000 0.251 227 I C 0.386 176.489 176.117 -0.023 0.000 1.133 227 I CA 1.396 62.681 61.300 -0.025 0.000 1.413 227 I CB -0.011 37.974 38.000 -0.024 0.000 1.073 227 I HN 0.013 nan 8.210 nan 0.000 0.424 228 K N 0.000 120.387 120.400 -0.022 0.000 2.780 228 K HA 0.000 4.322 4.320 0.002 0.000 0.191 228 K CA 0.000 56.274 56.287 -0.021 0.000 0.838 228 K CB 0.000 32.488 32.500 -0.020 0.000 1.064 228 K HN 0.000 nan 8.250 nan 0.000 0.543