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 3ml4_1_A DATA FIRST_RESID 3 DATA SEQUENCE EAALVEGQVK LRXXXKWKSR WLVLRKPSPV ADCLLXLVYK DKCERSKGLR DATA SEQUENCE ERSSLTLEDI CGLEPALPYE GLAHTLAIIC LSQAVXLGFD SHEAXCAWDT DATA SEQUENCE RIRYALGEVH RFHVTVAPGT KLESGPATLH LCNDILVLAR DIPPTVXGQW DATA SEQUENCE KLSDLRRYGA VPNGFIFEGG TRCGYWAGVF FLSSAEGEQX SFLFDCIVRG DATA SEQUENCE ISPTKGPF 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.628 176.600 0.046 0.000 1.382 3 E CA 0.000 56.428 56.400 0.047 0.000 0.976 3 E CB 0.000 29.747 29.700 0.078 0.000 0.812 4 A N 2.661 125.502 122.820 0.036 0.000 2.279 4 A HA 0.952 5.272 4.320 -0.001 0.000 0.303 4 A C -0.374 177.227 177.584 0.029 0.000 1.108 4 A CA 0.119 52.172 52.037 0.027 0.000 0.830 4 A CB 1.327 20.335 19.000 0.012 0.000 1.106 4 A HN 0.703 nan 8.150 nan 0.000 0.493 5 A N 0.397 123.225 122.820 0.013 0.000 2.414 5 A HA 0.553 4.873 4.320 -0.001 0.000 0.306 5 A C 0.462 178.013 177.584 -0.056 0.000 1.054 5 A CA -0.217 51.814 52.037 -0.010 0.000 0.724 5 A CB 0.728 19.732 19.000 0.006 0.000 1.267 5 A HN 1.756 nan 8.150 nan 0.000 0.418 6 L N 1.789 122.958 121.223 -0.090 0.000 2.179 6 L HA 0.370 4.710 4.340 -0.001 0.000 0.208 6 L C 0.350 177.080 176.870 -0.233 0.000 1.096 6 L CA 1.116 55.880 54.840 -0.126 0.000 0.779 6 L CB -0.831 41.163 42.059 -0.108 0.000 0.922 6 L HN 0.720 nan 8.230 nan 0.000 0.443 7 V N -1.965 117.746 119.914 -0.338 0.000 3.048 7 V HA 0.803 4.923 4.120 -0.001 0.000 0.303 7 V C -1.139 174.670 176.094 -0.476 0.000 1.214 7 V CA -0.597 61.361 62.300 -0.571 0.000 0.984 7 V CB 1.558 32.637 31.823 -1.239 0.000 1.054 7 V HN 0.514 nan 8.190 nan 0.000 0.430 8 E N 1.607 121.608 120.200 -0.332 0.000 2.430 8 E HA 0.926 5.275 4.350 -0.001 0.000 0.279 8 E C -0.346 176.102 176.600 -0.252 0.000 1.003 8 E CA -0.616 55.673 56.400 -0.185 0.000 0.801 8 E CB 2.406 32.105 29.700 -0.002 0.000 1.313 8 E HN 1.877 nan 8.360 nan 0.000 0.459 9 G N 0.368 108.596 108.800 -0.954 0.000 2.336 9 G HA2 0.182 4.142 3.960 -0.001 0.000 0.300 9 G HA3 0.182 4.142 3.960 -0.001 0.000 0.300 9 G C -1.708 172.587 174.900 -1.009 0.000 1.375 9 G CA -1.057 43.324 45.100 -1.198 0.000 0.885 9 G HN 0.480 nan 8.290 nan 0.000 0.599 10 Q N -0.300 119.202 119.800 -0.497 0.000 2.281 10 Q HA 0.562 4.902 4.340 -0.001 0.000 0.267 10 Q C -0.311 175.476 176.000 -0.355 0.000 1.053 10 Q CA 0.067 55.762 55.803 -0.181 0.000 0.905 10 Q CB 1.004 29.777 28.738 0.060 0.000 1.195 10 Q HN 0.717 nan 8.270 nan 0.000 0.398 11 V N 4.170 123.835 119.914 -0.414 0.000 2.841 11 V HA 0.435 4.554 4.120 -0.001 0.000 0.310 11 V C -0.586 175.280 176.094 -0.381 0.000 1.090 11 V CA -1.094 60.800 62.300 -0.675 0.000 0.930 11 V CB 2.380 33.607 31.823 -0.994 0.000 1.014 11 V HN 0.657 nan 8.190 nan 0.000 0.425 12 K N 3.216 123.384 120.400 -0.386 0.000 2.205 12 K HA 0.785 5.104 4.320 -0.001 0.000 0.279 12 K C -1.212 175.467 176.600 0.132 0.000 1.027 12 K CA -0.275 55.956 56.287 -0.094 0.000 0.932 12 K CB 0.984 33.382 32.500 -0.171 0.000 1.032 12 K HN 0.493 nan 8.250 nan 0.000 0.466 13 L N 2.196 123.583 121.223 0.273 0.000 2.350 13 L HA 0.606 4.946 4.340 -0.001 0.000 0.260 13 L C -0.025 176.912 176.870 0.112 0.000 1.015 13 L CA -1.271 53.705 54.840 0.225 0.000 0.821 13 L CB 1.955 44.055 42.059 0.070 0.000 1.370 13 L HN 0.475 nan 8.230 nan 0.000 0.416 19 W N 1.540 122.816 121.300 -0.040 0.000 2.322 19 W HA 0.567 5.226 4.660 -0.001 0.000 0.307 19 W C 0.887 177.384 176.519 -0.035 0.000 1.220 19 W CA 0.233 57.554 57.345 -0.040 0.000 1.210 19 W CB 1.484 30.915 29.460 -0.049 0.000 1.223 19 W HN 0.981 nan 8.180 nan 0.000 0.511 20 K N 2.243 122.771 120.400 0.214 0.000 2.425 20 K HA 0.477 4.796 4.320 -0.001 0.000 0.259 20 K C -0.388 176.274 176.600 0.104 0.000 0.978 20 K CA -0.774 55.585 56.287 0.120 0.000 0.883 20 K CB 1.545 34.084 32.500 0.065 0.000 1.110 20 K HN 0.430 nan 8.250 nan 0.000 0.436 21 S N 2.199 117.943 115.700 0.073 0.000 2.455 21 S HA 0.472 4.942 4.470 -0.001 0.000 0.278 21 S C -0.382 174.252 174.600 0.056 0.000 1.216 21 S CA -0.173 58.045 58.200 0.030 0.000 1.055 21 S CB -0.178 63.031 63.200 0.015 0.000 0.939 21 S HN 0.610 nan 8.310 nan 0.000 0.494 22 R N 3.111 123.641 120.500 0.049 0.000 2.604 22 R HA 0.219 4.559 4.340 -0.001 0.000 0.281 22 R C -1.142 175.252 176.300 0.156 0.000 1.020 22 R CA -0.664 55.507 56.100 0.119 0.000 0.899 22 R CB 0.961 31.322 30.300 0.102 0.000 1.205 22 R HN 0.711 nan 8.270 nan 0.000 0.450 23 W N 5.839 127.191 121.300 0.086 0.000 2.692 23 W HA 0.062 4.722 4.660 0.000 0.000 0.339 23 W C -1.255 175.387 176.519 0.204 0.000 1.415 23 W CA 0.137 57.556 57.345 0.124 0.000 1.389 23 W CB 0.345 29.871 29.460 0.110 0.000 1.492 23 W HN 0.309 nan 8.180 nan 0.000 0.545 24 L N 7.747 128.916 121.223 -0.091 0.000 2.295 24 L HA 0.431 4.771 4.340 -0.001 0.000 0.285 24 L C -0.873 176.064 176.870 0.112 0.000 1.035 24 L CA -0.428 54.464 54.840 0.086 0.000 0.806 24 L CB 1.627 43.728 42.059 0.070 0.000 1.214 24 L HN 0.088 nan 8.230 nan 0.000 0.426 25 V N 6.694 126.754 119.914 0.243 0.000 2.417 25 V HA 0.467 4.586 4.120 -0.001 0.000 0.291 25 V C -0.108 176.065 176.094 0.132 0.000 1.024 25 V CA -0.530 61.890 62.300 0.200 0.000 0.861 25 V CB 1.532 33.560 31.823 0.342 0.000 0.985 25 V HN 0.600 nan 8.190 nan 0.000 0.436 26 L N 6.688 127.928 121.223 0.028 0.000 2.341 26 L HA 0.811 5.151 4.340 -0.001 0.000 0.278 26 L C -0.104 176.743 176.870 -0.037 0.000 1.005 26 L CA -0.557 54.282 54.840 -0.001 0.000 0.818 26 L CB 1.837 43.876 42.059 -0.033 0.000 1.259 26 L HN 0.807 nan 8.230 nan 0.000 0.418 27 R N 1.535 122.029 120.500 -0.010 0.000 2.734 27 R HA 0.547 4.886 4.340 -0.001 0.000 0.271 27 R C -1.565 174.726 176.300 -0.015 0.000 1.021 27 R CA -1.165 54.925 56.100 -0.017 0.000 0.893 27 R CB 1.703 32.006 30.300 0.004 0.000 1.244 27 R HN 0.285 nan 8.270 nan 0.000 0.464 28 K N 1.162 121.548 120.400 -0.023 0.000 2.249 28 K HA 0.218 4.537 4.320 -0.001 0.000 0.280 28 K C -1.828 174.763 176.600 -0.016 0.000 1.033 28 K CA -1.880 54.392 56.287 -0.025 0.000 0.946 28 K CB 1.323 33.802 32.500 -0.036 0.000 1.005 28 K HN 0.402 nan 8.250 nan 0.000 0.469 29 P HA -0.061 nan 4.420 nan 0.000 0.224 29 P C -0.129 177.162 177.300 -0.014 0.000 1.157 29 P CA 0.546 63.640 63.100 -0.011 0.000 0.799 29 P CB 0.487 32.180 31.700 -0.011 0.000 0.809 30 S N -0.615 115.072 115.700 -0.022 0.000 2.521 30 S HA 0.443 4.913 4.470 -0.001 0.000 0.295 30 S C -2.008 172.573 174.600 -0.032 0.000 1.098 30 S CA -1.943 56.242 58.200 -0.024 0.000 0.999 30 S CB 1.164 64.348 63.200 -0.027 0.000 1.034 30 S HN -0.208 nan 8.310 nan 0.000 0.483 31 P HA 0.001 nan 4.420 nan 0.000 0.221 31 P C 0.081 177.352 177.300 -0.048 0.000 1.145 31 P CA 0.803 63.883 63.100 -0.033 0.000 0.795 31 P CB 0.087 31.772 31.700 -0.024 0.000 0.775 32 V N -0.488 119.396 119.914 -0.051 0.000 2.564 32 V HA 0.631 4.750 4.120 -0.001 0.000 0.259 32 V C -0.352 175.702 176.094 -0.066 0.000 0.936 32 V CA -0.391 61.868 62.300 -0.067 0.000 0.867 32 V CB 0.907 32.693 31.823 -0.062 0.000 1.076 32 V HN 0.195 nan 8.190 nan 0.000 0.476 33 A N 1.642 124.419 122.820 -0.071 0.000 2.589 33 A HA 0.712 5.031 4.320 -0.001 0.000 0.296 33 A C -1.113 176.427 177.584 -0.074 0.000 1.062 33 A CA -0.536 51.462 52.037 -0.066 0.000 0.686 33 A CB 1.599 20.569 19.000 -0.049 0.000 1.282 33 A HN 0.303 nan 8.150 nan 0.000 0.404 34 D N 1.215 121.571 120.400 -0.074 0.000 2.845 34 D HA 0.420 5.060 4.640 -0.001 0.000 0.235 34 D C -0.812 175.452 176.300 -0.060 0.000 1.158 34 D CA 0.543 54.497 54.000 -0.077 0.000 0.990 34 D CB -0.379 40.371 40.800 -0.082 0.000 1.094 34 D HN 0.510 nan 8.370 nan 0.000 0.486 35 C N 0.635 119.903 119.300 -0.053 0.000 2.888 35 C HA 0.553 5.012 4.460 -0.001 0.000 0.308 35 C C -0.217 174.753 174.990 -0.034 0.000 1.213 35 C CA -0.991 58.003 59.018 -0.040 0.000 1.461 35 C CB 1.375 29.095 27.740 -0.033 0.000 1.934 35 C HN 0.274 nan 8.230 nan 0.000 0.474 36 L N 2.836 124.045 121.223 -0.023 0.000 2.341 36 L HA 0.621 4.961 4.340 -0.001 0.000 0.278 36 L C -0.284 176.586 176.870 -0.001 0.000 1.005 36 L CA -0.409 54.424 54.840 -0.011 0.000 0.818 36 L CB 1.409 43.467 42.059 -0.001 0.000 1.259 36 L HN 0.531 nan 8.230 nan 0.000 0.418 40 V N 3.244 123.093 119.914 -0.108 0.000 2.368 40 V HA 0.341 4.460 4.120 -0.001 0.000 0.266 40 V C -0.417 175.597 176.094 -0.133 0.000 1.045 40 V CA -0.072 62.209 62.300 -0.030 0.000 0.899 40 V CB 0.532 32.347 31.823 -0.013 0.000 1.006 40 V HN 0.362 nan 8.190 nan 0.000 0.470 41 Y N 3.051 123.442 120.300 0.152 0.000 2.453 41 Y HA 0.511 5.060 4.550 -0.001 0.000 0.326 41 Y C 1.441 177.423 175.900 0.135 0.000 1.186 41 Y CA -0.235 57.954 58.100 0.148 0.000 1.200 41 Y CB 1.315 39.897 38.460 0.203 0.000 1.247 41 Y HN 0.517 nan 8.280 nan 0.000 0.482 42 K N 0.865 121.417 120.400 0.252 0.000 2.057 42 K HA 0.199 4.518 4.320 -0.001 0.000 0.207 42 K C 0.520 177.219 176.600 0.166 0.000 1.049 42 K CA 2.332 58.714 56.287 0.158 0.000 0.931 42 K CB -1.189 31.374 32.500 0.105 0.000 0.714 42 K HN 0.923 nan 8.250 nan 0.000 0.440 43 D N -1.865 118.632 120.400 0.162 0.000 2.838 43 D HA 0.485 5.125 4.640 -0.001 0.000 0.334 43 D C 0.637 176.885 176.300 -0.087 0.000 1.315 43 D CA 0.198 54.261 54.000 0.105 0.000 0.917 43 D CB 0.372 41.188 40.800 0.028 0.000 1.435 43 D HN 0.191 nan 8.370 nan 0.000 0.517 44 K N -0.829 119.360 120.400 -0.351 0.000 2.211 44 K HA -0.011 4.308 4.320 -0.001 0.000 0.203 44 K C 1.974 178.241 176.600 -0.555 0.000 1.050 44 K CA 2.155 57.881 56.287 -0.935 0.000 0.945 44 K CB -0.567 31.277 32.500 -1.092 0.000 0.732 44 K HN 0.483 nan 8.250 nan 0.000 0.451 45 C N 1.308 120.431 119.300 -0.295 0.000 2.462 45 C HA -0.042 4.417 4.460 -0.001 0.000 0.278 45 C C 2.916 177.814 174.990 -0.154 0.000 1.253 45 C CA 1.661 60.563 59.018 -0.192 0.000 1.713 45 C CB -0.754 26.920 27.740 -0.110 0.000 2.049 45 C HN 0.796 nan 8.230 nan 0.000 0.477 46 E N 0.022 120.169 120.200 -0.088 0.000 2.515 46 E HA -0.148 4.201 4.350 -0.001 0.000 0.201 46 E C 1.692 178.269 176.600 -0.039 0.000 1.071 46 E CA 1.378 57.776 56.400 -0.004 0.000 0.880 46 E CB -0.419 29.337 29.700 0.093 0.000 0.828 46 E HN 0.733 nan 8.360 nan 0.000 0.540 47 R N -1.356 118.977 120.500 -0.279 0.000 2.197 47 R HA 0.218 4.558 4.340 -0.001 0.000 0.188 47 R C 2.231 178.296 176.300 -0.391 0.000 1.015 47 R CA 1.272 57.017 56.100 -0.592 0.000 1.132 47 R CB -0.360 29.379 30.300 -0.936 0.000 1.134 47 R HN 0.129 nan 8.270 nan 0.000 0.560 48 S N 0.593 116.078 115.700 -0.358 0.000 2.474 48 S HA 0.001 4.471 4.470 -0.001 0.000 0.235 48 S C 1.851 176.359 174.600 -0.155 0.000 0.997 48 S CA 1.366 59.420 58.200 -0.243 0.000 0.949 48 S CB -0.053 62.992 63.200 -0.259 0.000 0.766 48 S HN 0.586 nan 8.310 nan 0.000 0.517 49 K N 0.807 121.124 120.400 -0.138 0.000 1.995 49 K HA 0.342 4.662 4.320 -0.001 0.000 0.207 49 K C 1.579 178.147 176.600 -0.054 0.000 1.041 49 K CA 1.341 57.580 56.287 -0.080 0.000 0.942 49 K CB -1.157 31.307 32.500 -0.060 0.000 0.731 49 K HN 0.569 nan 8.250 nan 0.000 0.439 50 G N -3.066 105.709 108.800 -0.041 0.000 3.288 50 G HA2 0.430 4.389 3.960 -0.001 0.000 0.219 50 G HA3 0.430 4.389 3.960 -0.001 0.000 0.219 50 G C 0.425 175.356 174.900 0.051 0.000 0.944 50 G CA 0.382 45.482 45.100 -0.001 0.000 0.854 50 G HN 1.181 nan 8.290 nan 0.000 0.632 51 L N 0.725 121.989 121.223 0.068 0.000 2.467 51 L HA 0.859 5.199 4.340 -0.001 0.000 0.270 51 L C 1.166 178.154 176.870 0.196 0.000 1.205 51 L CA 0.498 55.402 54.840 0.106 0.000 0.828 51 L CB -1.027 41.088 42.059 0.093 0.000 1.101 51 L HN 1.376 nan 8.230 nan 0.000 0.479 52 R N 2.431 123.007 120.500 0.126 0.000 2.543 52 R HA 0.496 4.836 4.340 -0.001 0.000 0.277 52 R C 0.694 177.005 176.300 0.020 0.000 1.074 52 R CA 0.050 56.205 56.100 0.093 0.000 1.076 52 R CB -0.240 30.081 30.300 0.035 0.000 0.993 52 R HN 1.334 nan 8.270 nan 0.000 0.459 53 E N 1.804 121.890 120.200 -0.190 0.000 2.459 53 E HA 0.008 4.358 4.350 -0.001 0.000 0.264 53 E C 1.207 177.669 176.600 -0.231 0.000 1.055 53 E CA 0.561 56.635 56.400 -0.544 0.000 0.957 53 E CB 0.321 29.534 29.700 -0.812 0.000 0.952 53 E HN 0.700 nan 8.360 nan 0.000 0.448 54 R N 2.414 122.800 120.500 -0.189 0.000 2.075 54 R HA -0.046 4.294 4.340 -0.001 0.000 0.232 54 R C 1.579 177.830 176.300 -0.081 0.000 1.126 54 R CA 1.713 57.765 56.100 -0.080 0.000 0.963 54 R CB -0.984 29.298 30.300 -0.029 0.000 0.858 54 R HN 0.914 nan 8.270 nan 0.000 0.435 55 S N -2.123 113.512 115.700 -0.109 0.000 2.570 55 S HA 0.594 5.063 4.470 -0.001 0.000 0.270 55 S C -0.720 173.824 174.600 -0.093 0.000 1.149 55 S CA -0.071 58.082 58.200 -0.079 0.000 0.837 55 S CB 1.803 64.976 63.200 -0.045 0.000 1.124 55 S HN 1.118 nan 8.310 nan 0.000 0.465 56 S N 0.638 116.300 115.700 -0.063 0.000 2.564 56 S HA 0.889 5.359 4.470 -0.001 0.000 0.274 56 S C -1.479 173.105 174.600 -0.027 0.000 1.124 56 S CA -0.771 57.399 58.200 -0.050 0.000 0.869 56 S CB 1.569 64.737 63.200 -0.053 0.000 1.105 56 S HN 1.407 nan 8.310 nan 0.000 0.472 57 L N 1.420 122.633 121.223 -0.016 0.000 2.506 57 L HA 0.786 5.125 4.340 -0.001 0.000 0.257 57 L C -0.844 176.023 176.870 -0.005 0.000 0.964 57 L CA 0.063 54.897 54.840 -0.010 0.000 0.836 57 L CB 2.431 44.485 42.059 -0.007 0.000 1.384 57 L HN 1.136 nan 8.230 nan 0.000 0.410 58 T N 1.843 116.393 114.554 -0.008 0.000 2.856 58 T HA 0.768 5.117 4.350 -0.001 0.000 0.283 58 T C -0.722 173.971 174.700 -0.012 0.000 1.008 58 T CA -0.660 61.435 62.100 -0.008 0.000 0.997 58 T CB 1.235 70.097 68.868 -0.010 0.000 0.992 58 T HN 0.493 nan 8.240 nan 0.000 0.454 59 L N 3.185 124.400 121.223 -0.013 0.000 2.319 59 L HA 0.495 4.834 4.340 -0.001 0.000 0.281 59 L C 0.939 177.793 176.870 -0.026 0.000 1.005 59 L CA -0.665 54.163 54.840 -0.019 0.000 0.828 59 L CB 1.410 43.459 42.059 -0.017 0.000 1.227 59 L HN 0.930 nan 8.230 nan 0.000 0.415 60 E N 0.859 121.042 120.200 -0.029 0.000 2.603 60 E HA 0.060 4.410 4.350 -0.001 0.000 0.211 60 E C -0.651 175.927 176.600 -0.038 0.000 0.995 60 E CA -0.145 56.236 56.400 -0.032 0.000 0.990 60 E CB 0.456 30.140 29.700 -0.027 0.000 1.036 60 E HN 0.700 nan 8.360 nan 0.000 0.475 61 D N 1.036 121.411 120.400 -0.041 0.000 2.819 61 D HA 0.190 4.829 4.640 -0.001 0.000 0.326 61 D C 0.051 176.318 176.300 -0.056 0.000 1.408 61 D CA -0.600 53.373 54.000 -0.046 0.000 0.811 61 D CB -0.647 40.129 40.800 -0.040 0.000 1.148 61 D HN 0.113 nan 8.370 nan 0.000 0.457 62 I N 1.103 121.636 120.570 -0.061 0.000 2.683 62 I HA -0.015 4.155 4.170 -0.001 0.000 0.286 62 I C 1.247 177.312 176.117 -0.087 0.000 1.175 62 I CA -0.173 61.082 61.300 -0.075 0.000 1.429 62 I CB 0.642 38.599 38.000 -0.072 0.000 1.371 62 I HN 0.367 nan 8.210 nan 0.000 0.569 63 C N 2.704 121.941 119.300 -0.106 0.000 3.657 63 C HA 0.770 5.230 4.460 -0.001 0.000 0.291 63 C C 0.526 175.425 174.990 -0.152 0.000 1.572 63 C CA -0.175 58.780 59.018 -0.104 0.000 1.818 63 C CB -0.862 26.830 27.740 -0.080 0.000 2.903 63 C HN 1.015 nan 8.230 nan 0.000 0.632 64 G N 0.322 108.986 108.800 -0.227 0.000 2.328 64 G HA2 0.480 4.440 3.960 -0.001 0.000 0.299 64 G HA3 0.480 4.440 3.960 -0.001 0.000 0.299 64 G C -2.401 172.283 174.900 -0.360 0.000 1.435 64 G CA -0.595 44.281 45.100 -0.374 0.000 0.865 64 G HN 0.161 nan 8.290 nan 0.000 0.601 65 L N 0.055 121.105 121.223 -0.289 0.000 2.386 65 L HA 0.803 5.143 4.340 -0.001 0.000 0.271 65 L C -0.528 176.316 176.870 -0.043 0.000 0.993 65 L CA -0.662 54.094 54.840 -0.140 0.000 0.819 65 L CB 2.254 44.278 42.059 -0.060 0.000 1.294 65 L HN 0.685 nan 8.230 nan 0.000 0.414 66 E N 5.092 125.289 120.200 -0.004 0.000 2.325 66 E HA 0.480 4.830 4.350 -0.001 0.000 0.248 66 E C -2.672 173.981 176.600 0.088 0.000 0.912 66 E CA -1.701 54.752 56.400 0.089 0.000 0.782 66 E CB 1.705 31.470 29.700 0.108 0.000 1.264 66 E HN 0.172 nan 8.360 nan 0.000 0.417 67 P HA 0.334 nan 4.420 nan 0.000 0.281 67 P C -0.555 176.824 177.300 0.133 0.000 1.281 67 P CA -0.026 63.125 63.100 0.085 0.000 0.811 67 P CB 1.273 32.993 31.700 0.033 0.000 1.154 68 A N -0.914 122.000 122.820 0.156 0.000 2.869 68 A HA -0.154 4.166 4.320 -0.001 0.000 0.280 68 A C -0.185 177.486 177.584 0.145 0.000 1.458 68 A CA 0.625 52.786 52.037 0.207 0.000 0.776 68 A CB -2.662 16.477 19.000 0.232 0.000 1.028 68 A HN 0.405 nan 8.150 nan 0.000 0.547 69 L N -0.065 121.241 121.223 0.138 0.000 2.282 69 L HA 0.471 4.810 4.340 -0.001 0.000 0.288 69 L C -2.257 174.691 176.870 0.131 0.000 1.033 69 L CA -2.385 52.530 54.840 0.126 0.000 0.807 69 L CB 1.498 43.628 42.059 0.119 0.000 1.209 69 L HN 0.028 nan 8.230 nan 0.000 0.423 70 P HA 0.079 nan 4.420 nan 0.000 0.271 70 P C -1.469 175.978 177.300 0.244 0.000 1.226 70 P CA 0.256 63.421 63.100 0.109 0.000 0.765 70 P CB 0.197 31.936 31.700 0.066 0.000 0.835 71 Y N 1.913 122.273 120.300 0.100 0.000 2.442 71 Y HA 0.149 4.698 4.550 -0.001 0.000 0.330 71 Y C -0.157 175.913 175.900 0.283 0.000 1.100 71 Y CA -0.802 57.404 58.100 0.177 0.000 1.034 71 Y CB 1.352 39.945 38.460 0.222 0.000 1.285 71 Y HN 0.325 nan 8.280 nan 0.000 0.440 72 E N 4.401 124.392 120.200 -0.348 0.000 2.103 72 E HA -0.254 4.096 4.350 -0.001 0.000 0.186 72 E C 1.139 177.838 176.600 0.165 0.000 1.392 72 E CA 1.776 58.050 56.400 -0.211 0.000 0.691 72 E CB -1.321 28.061 29.700 -0.530 0.000 1.068 72 E HN 1.321 nan 8.360 nan 0.000 0.328 73 G N -1.592 107.248 108.800 0.067 0.000 2.268 73 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.240 73 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.240 73 G C -0.001 174.880 174.900 -0.033 0.000 1.010 73 G CA 0.130 45.255 45.100 0.041 0.000 0.618 73 G HN 0.232 nan 8.290 nan 0.000 0.516 74 L N 1.160 122.351 121.223 -0.054 0.000 2.295 74 L HA 0.838 5.177 4.340 -0.001 0.000 0.285 74 L C 1.624 178.413 176.870 -0.136 0.000 1.035 74 L CA 0.450 55.179 54.840 -0.185 0.000 0.806 74 L CB 1.298 43.101 42.059 -0.427 0.000 1.214 74 L HN 0.362 nan 8.230 nan 0.000 0.426 75 A N 2.880 125.546 122.820 -0.258 0.000 1.929 75 A HA -0.067 4.253 4.320 -0.001 0.000 0.216 75 A C 0.436 177.777 177.584 -0.404 0.000 1.176 75 A CA 0.977 52.769 52.037 -0.408 0.000 0.628 75 A CB -0.574 18.010 19.000 -0.693 0.000 0.816 75 A HN 0.794 nan 8.150 nan 0.000 0.444 76 H N 0.084 119.167 119.070 0.021 0.000 2.697 76 H HA 0.454 5.010 4.556 -0.001 0.000 0.270 76 H C -0.392 174.994 175.328 0.096 0.000 1.188 76 H CA 0.184 56.273 56.048 0.069 0.000 1.322 76 H CB 0.727 30.533 29.762 0.074 0.000 1.405 76 H HN 0.281 nan 8.280 nan 0.000 0.502 77 T N 0.515 115.188 114.554 0.198 0.000 2.863 77 T HA 0.501 4.850 4.350 -0.001 0.000 0.285 77 T C -0.704 174.120 174.700 0.206 0.000 1.009 77 T CA -1.021 61.212 62.100 0.221 0.000 0.989 77 T CB 1.808 70.820 68.868 0.239 0.000 1.004 77 T HN 0.228 nan 8.240 nan 0.000 0.455 78 L N 2.627 123.996 121.223 0.244 0.000 2.307 78 L HA 0.840 5.180 4.340 -0.001 0.000 0.284 78 L C -0.258 176.690 176.870 0.129 0.000 1.023 78 L CA -0.812 54.129 54.840 0.168 0.000 0.810 78 L CB 1.139 43.310 42.059 0.187 0.000 1.231 78 L HN 1.038 nan 8.230 nan 0.000 0.423 79 A N 6.389 129.248 122.820 0.064 0.000 2.260 79 A HA 0.650 4.970 4.320 -0.001 0.000 0.314 79 A C -0.441 177.138 177.584 -0.007 0.000 1.257 79 A CA -0.454 51.589 52.037 0.010 0.000 0.871 79 A CB 0.003 18.983 19.000 -0.033 0.000 1.166 79 A HN 0.711 nan 8.150 nan 0.000 0.522 80 I N 4.023 124.591 120.570 -0.003 0.000 2.301 80 I HA 0.220 4.389 4.170 -0.001 0.000 0.292 80 I C -0.466 175.609 176.117 -0.070 0.000 1.046 80 I CA 0.029 61.311 61.300 -0.030 0.000 1.282 80 I CB 0.718 38.722 38.000 0.007 0.000 1.409 80 I HN 0.492 nan 8.210 nan 0.000 0.484 81 I N 5.864 126.357 120.570 -0.127 0.000 2.353 81 I HA 0.355 4.525 4.170 -0.001 0.000 0.293 81 I C -0.162 175.884 176.117 -0.118 0.000 0.992 81 I CA -0.292 60.924 61.300 -0.139 0.000 1.268 81 I CB 1.177 39.046 38.000 -0.218 0.000 1.387 81 I HN 0.554 nan 8.210 nan 0.000 0.478 82 C N 5.058 124.307 119.300 -0.085 0.000 2.630 82 C HA 0.397 4.856 4.460 -0.001 0.000 0.346 82 C C 1.759 176.711 174.990 -0.063 0.000 1.245 82 C CA -0.625 58.351 59.018 -0.069 0.000 1.804 82 C CB 1.776 29.485 27.740 -0.052 0.000 2.279 82 C HN 0.806 nan 8.230 nan 0.000 0.498 83 L N 1.443 122.633 121.223 -0.056 0.000 2.083 83 L HA -0.136 4.203 4.340 -0.001 0.000 0.209 83 L C 2.522 179.370 176.870 -0.038 0.000 1.083 83 L CA 2.032 56.843 54.840 -0.049 0.000 0.752 83 L CB -0.613 41.419 42.059 -0.045 0.000 0.899 83 L HN 0.929 nan 8.230 nan 0.000 0.433 84 S N -1.281 114.398 115.700 -0.034 0.000 2.371 84 S HA -0.035 4.435 4.470 -0.001 0.000 0.221 84 S C 0.896 175.479 174.600 -0.028 0.000 1.036 84 S CA 0.087 58.271 58.200 -0.027 0.000 0.965 84 S CB -0.056 63.129 63.200 -0.025 0.000 0.845 84 S HN 0.493 nan 8.310 nan 0.000 0.475 85 Q N 0.645 120.425 119.800 -0.034 0.000 2.626 85 Q HA 0.704 5.044 4.340 -0.001 0.000 0.300 85 Q C -2.097 173.876 176.000 -0.045 0.000 0.988 85 Q CA -0.930 54.852 55.803 -0.035 0.000 0.761 85 Q CB 1.365 30.085 28.738 -0.030 0.000 1.494 85 Q HN 0.341 nan 8.270 nan 0.000 0.439 86 A N 1.293 124.082 122.820 -0.052 0.000 2.303 86 A HA 0.666 4.986 4.320 -0.001 0.000 0.320 86 A C -0.408 177.142 177.584 -0.057 0.000 1.192 86 A CA -0.501 51.498 52.037 -0.064 0.000 0.821 86 A CB 1.129 20.078 19.000 -0.085 0.000 1.188 86 A HN 0.445 nan 8.150 nan 0.000 0.492 90 G N 1.818 110.437 108.800 -0.302 0.000 2.322 90 G HA2 0.722 4.682 3.960 -0.001 0.000 0.309 90 G HA3 0.722 4.682 3.960 -0.001 0.000 0.309 90 G C -1.159 173.330 174.900 -0.685 0.000 1.121 90 G CA -0.075 44.672 45.100 -0.589 0.000 0.886 90 G HN 0.255 nan 8.290 nan 0.000 0.447 91 F N 0.054 119.823 119.950 -0.301 0.000 2.613 91 F HA 0.443 4.969 4.527 -0.000 0.000 0.342 91 F C 0.841 176.553 175.800 -0.148 0.000 1.066 91 F CA -0.958 56.894 58.000 -0.247 0.000 1.002 91 F CB 2.000 40.860 39.000 -0.234 0.000 1.319 91 F HN 0.341 nan 8.300 nan 0.000 0.495 92 D N -0.666 119.797 120.400 0.106 0.000 2.369 92 D HA 0.044 4.684 4.640 -0.001 0.000 0.231 92 D C 0.367 176.749 176.300 0.138 0.000 0.967 92 D CA 0.935 54.984 54.000 0.082 0.000 0.905 92 D CB -0.025 40.788 40.800 0.022 0.000 1.044 92 D HN 0.357 nan 8.370 nan 0.000 0.487 93 S N -0.849 114.854 115.700 0.006 0.000 2.593 93 S HA 0.214 4.683 4.470 -0.001 0.000 0.297 93 S C 0.917 175.239 174.600 -0.463 0.000 1.112 93 S CA -0.725 57.360 58.200 -0.192 0.000 1.043 93 S CB 2.116 65.254 63.200 -0.103 0.000 1.054 93 S HN 0.187 nan 8.310 nan 0.000 0.516 94 H N 0.960 119.500 119.070 -0.884 0.000 2.421 94 H HA -0.082 4.474 4.556 -0.001 0.000 0.298 94 H C 1.178 176.302 175.328 -0.339 0.000 1.087 94 H CA 1.801 57.438 56.048 -0.685 0.000 1.330 94 H CB 0.216 29.699 29.762 -0.466 0.000 1.388 94 H HN 0.692 nan 8.280 nan 0.000 0.526 95 E N 1.125 121.155 120.200 -0.283 0.000 2.047 95 E HA -0.021 4.329 4.350 -0.001 0.000 0.191 95 E C 1.423 177.880 176.600 -0.237 0.000 0.987 95 E CA 0.629 56.884 56.400 -0.242 0.000 0.799 95 E CB -0.603 29.024 29.700 -0.121 0.000 0.752 95 E HN 0.454 nan 8.360 nan 0.000 0.449 99 A N 0.169 122.906 122.820 -0.138 0.000 1.903 99 A HA -0.260 4.059 4.320 -0.001 0.000 0.219 99 A C 1.631 179.210 177.584 -0.007 0.000 1.191 99 A CA 2.494 54.503 52.037 -0.047 0.000 0.638 99 A CB -0.791 18.225 19.000 0.027 0.000 0.823 99 A HN 0.735 nan 8.150 nan 0.000 0.451 100 W N -0.249 120.901 121.300 -0.250 0.000 2.388 100 W HA -0.031 4.629 4.660 -0.001 0.000 0.294 100 W C 2.024 178.464 176.519 -0.132 0.000 1.212 100 W CA 1.262 58.509 57.345 -0.163 0.000 1.271 100 W CB -0.668 28.704 29.460 -0.146 0.000 1.126 100 W HN 0.575 nan 8.180 nan 0.000 0.535 101 D N -0.998 119.420 120.400 0.031 0.000 2.097 101 D HA -0.164 4.475 4.640 -0.001 0.000 0.195 101 D C 1.981 178.259 176.300 -0.035 0.000 0.989 101 D CA 2.368 56.362 54.000 -0.011 0.000 0.827 101 D CB -0.232 40.537 40.800 -0.051 0.000 0.966 101 D HN -0.080 nan 8.370 nan 0.000 0.456 102 T N -0.460 114.060 114.554 -0.056 0.000 2.684 102 T HA -0.188 4.162 4.350 -0.001 0.000 0.267 102 T C 2.000 176.671 174.700 -0.049 0.000 1.036 102 T CA 1.513 63.578 62.100 -0.058 0.000 1.148 102 T CB -0.319 68.504 68.868 -0.076 0.000 0.863 102 T HN 0.051 nan 8.240 nan 0.000 0.436 103 R N 0.851 121.302 120.500 -0.082 0.000 2.075 103 R HA 0.133 4.473 4.340 -0.001 0.000 0.232 103 R C 2.242 178.509 176.300 -0.055 0.000 1.126 103 R CA 1.138 57.179 56.100 -0.097 0.000 0.963 103 R CB -0.706 29.473 30.300 -0.202 0.000 0.858 103 R HN 0.451 nan 8.270 nan 0.000 0.435 104 I N 0.146 120.677 120.570 -0.064 0.000 2.252 104 I HA -0.245 3.924 4.170 -0.001 0.000 0.245 104 I C 2.223 178.314 176.117 -0.044 0.000 1.102 104 I CA 1.332 62.602 61.300 -0.049 0.000 1.385 104 I CB -0.253 37.736 38.000 -0.018 0.000 1.064 104 I HN 0.150 nan 8.210 nan 0.000 0.414 105 R N -0.043 120.430 120.500 -0.045 0.000 2.083 105 R HA -0.248 4.092 4.340 -0.001 0.000 0.237 105 R C 2.415 178.667 176.300 -0.080 0.000 1.137 105 R CA 2.072 58.120 56.100 -0.086 0.000 0.951 105 R CB -0.902 29.335 30.300 -0.106 0.000 0.851 105 R HN 0.347 nan 8.270 nan 0.000 0.434 106 Y N 1.522 121.747 120.300 -0.126 0.000 2.145 106 Y HA -0.211 4.338 4.550 -0.001 0.000 0.286 106 Y C 2.440 178.281 175.900 -0.097 0.000 1.145 106 Y CA 1.419 59.457 58.100 -0.105 0.000 1.148 106 Y CB -0.377 38.033 38.460 -0.083 0.000 0.981 106 Y HN 0.082 nan 8.280 nan 0.000 0.507 107 A N 0.413 123.240 122.820 0.012 0.000 1.908 107 A HA -0.173 4.147 4.320 -0.001 0.000 0.218 107 A C 2.067 179.558 177.584 -0.156 0.000 1.181 107 A CA 1.879 53.881 52.037 -0.059 0.000 0.627 107 A CB -1.197 17.795 19.000 -0.013 0.000 0.818 107 A HN 0.545 nan 8.150 nan 0.000 0.445 108 L N -1.223 119.912 121.223 -0.147 0.000 2.650 108 L HA 0.213 4.552 4.340 -0.001 0.000 0.235 108 L C 1.630 178.379 176.870 -0.203 0.000 1.149 108 L CA 0.315 55.063 54.840 -0.154 0.000 0.887 108 L CB -0.783 41.201 42.059 -0.126 0.000 1.021 108 L HN 0.710 nan 8.230 nan 0.000 0.441 109 G N 0.284 108.922 108.800 -0.269 0.000 2.947 109 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.251 109 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.251 109 G C -0.201 174.541 174.900 -0.264 0.000 1.481 109 G CA -0.571 44.351 45.100 -0.296 0.000 1.006 109 G HN 0.183 nan 8.290 nan 0.000 0.561 110 E N 1.363 121.435 120.200 -0.212 0.000 2.121 110 E HA 0.502 4.852 4.350 -0.001 0.000 0.255 110 E C -0.200 176.305 176.600 -0.159 0.000 0.906 110 E CA -0.032 56.292 56.400 -0.127 0.000 0.745 110 E CB 1.248 30.965 29.700 0.028 0.000 1.155 110 E HN 1.404 nan 8.360 nan 0.000 0.424 111 V N 1.529 121.227 119.914 -0.360 0.000 2.483 111 V HA 0.574 4.693 4.120 -0.001 0.000 0.297 111 V C -0.788 175.030 176.094 -0.461 0.000 1.027 111 V CA -0.500 61.637 62.300 -0.271 0.000 0.855 111 V CB 1.644 33.360 31.823 -0.178 0.000 0.995 111 V HN 0.544 nan 8.190 nan 0.000 0.424 112 H N 5.245 124.270 119.070 -0.076 0.000 2.768 112 H HA 0.659 5.215 4.556 -0.000 0.000 0.371 112 H C -0.646 174.540 175.328 -0.237 0.000 1.151 112 H CA -0.655 55.284 56.048 -0.182 0.000 1.165 112 H CB 2.753 32.426 29.762 -0.148 0.000 1.722 112 H HN 0.946 nan 8.280 nan 0.000 0.543 113 R N 1.436 121.712 120.500 -0.373 0.000 2.686 113 R HA 0.578 4.917 4.340 -0.001 0.000 0.286 113 R C -2.004 173.840 176.300 -0.759 0.000 0.969 113 R CA -0.662 55.191 56.100 -0.412 0.000 0.898 113 R CB 1.345 31.537 30.300 -0.180 0.000 1.183 113 R HN 0.228 nan 8.270 nan 0.000 0.456 114 F N 1.529 121.349 119.950 -0.217 0.000 2.579 114 F HA 0.308 4.835 4.527 -0.000 0.000 0.325 114 F C -0.584 175.105 175.800 -0.184 0.000 1.162 114 F CA -0.908 57.020 58.000 -0.120 0.000 0.946 114 F CB 1.869 40.809 39.000 -0.101 0.000 1.211 114 F HN 0.597 nan 8.300 nan 0.000 0.447 115 H N 2.401 121.532 119.070 0.102 0.000 2.944 115 H HA 0.504 5.060 4.556 -0.001 0.000 0.278 115 H C 0.069 175.451 175.328 0.090 0.000 1.083 115 H CA -0.321 55.767 56.048 0.066 0.000 1.479 115 H CB 0.587 30.380 29.762 0.051 0.000 1.486 115 H HN 0.465 nan 8.280 nan 0.000 0.493 116 V N 0.767 120.772 119.914 0.151 0.000 3.155 116 V HA 0.697 4.817 4.120 -0.001 0.000 0.313 116 V C 0.014 176.182 176.094 0.123 0.000 1.162 116 V CA -0.910 61.469 62.300 0.132 0.000 1.048 116 V CB 2.431 34.325 31.823 0.118 0.000 1.092 116 V HN 0.600 nan 8.190 nan 0.000 0.447 117 T N 1.388 116.013 114.554 0.118 0.000 2.815 117 T HA 0.558 4.908 4.350 -0.001 0.000 0.289 117 T C -0.431 174.343 174.700 0.124 0.000 1.000 117 T CA -0.268 61.898 62.100 0.111 0.000 0.958 117 T CB 1.148 70.072 68.868 0.094 0.000 0.944 117 T HN 0.711 nan 8.240 nan 0.000 0.442 118 V N 3.278 123.270 119.914 0.130 0.000 2.508 118 V HA 0.500 4.620 4.120 -0.001 0.000 0.281 118 V C 0.813 176.992 176.094 0.142 0.000 1.041 118 V CA -0.739 61.653 62.300 0.154 0.000 1.016 118 V CB 0.566 32.489 31.823 0.166 0.000 0.984 118 V HN 1.055 nan 8.190 nan 0.000 0.478 119 A N 8.553 131.466 122.820 0.155 0.000 2.363 119 A HA 0.690 5.010 4.320 -0.001 0.000 0.270 119 A C -1.779 175.876 177.584 0.118 0.000 1.121 119 A CA -1.285 50.820 52.037 0.113 0.000 0.800 119 A CB -0.009 19.044 19.000 0.089 0.000 1.052 119 A HN 0.710 nan 8.150 nan 0.000 0.493 120 P HA 0.359 nan 4.420 nan 0.000 0.271 120 P C 0.839 178.176 177.300 0.060 0.000 1.244 120 P CA 1.046 64.193 63.100 0.078 0.000 0.793 120 P CB 0.723 32.453 31.700 0.050 0.000 0.984 121 G N -1.421 107.416 108.800 0.063 0.000 2.316 121 G HA2 -0.143 3.816 3.960 -0.001 0.000 0.203 121 G HA3 -0.143 3.816 3.960 -0.001 0.000 0.203 121 G C 0.309 175.237 174.900 0.047 0.000 0.999 121 G CA 0.335 45.455 45.100 0.034 0.000 0.649 121 G HN 0.934 nan 8.290 nan 0.000 0.489 122 T N -1.817 112.803 114.554 0.110 0.000 2.870 122 T HA 0.684 5.034 4.350 -0.001 0.000 0.277 122 T C 1.045 175.865 174.700 0.199 0.000 1.000 122 T CA 0.226 62.403 62.100 0.128 0.000 0.982 122 T CB 1.715 70.704 68.868 0.201 0.000 1.249 122 T HN -0.001 nan 8.240 nan 0.000 0.589 123 K N -0.375 120.167 120.400 0.238 0.000 2.362 123 K HA 0.221 4.540 4.320 -0.001 0.000 0.200 123 K C 0.646 177.508 176.600 0.437 0.000 1.046 123 K CA 0.411 56.825 56.287 0.212 0.000 0.952 123 K CB -0.706 31.701 32.500 -0.155 0.000 0.753 123 K HN 0.420 nan 8.250 nan 0.000 0.466 124 L N 1.073 122.627 121.223 0.552 0.000 2.476 124 L HA 0.044 4.384 4.340 -0.001 0.000 0.264 124 L C 0.657 177.711 176.870 0.307 0.000 1.224 124 L CA -0.137 54.979 54.840 0.461 0.000 0.821 124 L CB 0.393 42.703 42.059 0.419 0.000 1.101 124 L HN 0.194 nan 8.230 nan 0.000 0.488 125 E N 0.542 120.892 120.200 0.249 0.000 2.301 125 E HA 0.155 4.505 4.350 -0.001 0.000 0.275 125 E C -0.410 176.287 176.600 0.162 0.000 1.030 125 E CA -0.524 55.985 56.400 0.183 0.000 0.852 125 E CB 1.238 31.032 29.700 0.157 0.000 1.060 125 E HN 0.627 nan 8.360 nan 0.000 0.401 126 S N 2.394 118.175 115.700 0.134 0.000 2.600 126 S HA 0.643 5.113 4.470 -0.001 0.000 0.265 126 S C 0.522 175.185 174.600 0.105 0.000 1.325 126 S CA 0.111 58.382 58.200 0.117 0.000 1.002 126 S CB 1.184 64.440 63.200 0.093 0.000 0.921 126 S HN 0.910 nan 8.310 nan 0.000 0.554 127 G N 0.613 109.472 108.800 0.099 0.000 2.498 127 G HA2 0.081 4.041 3.960 -0.001 0.000 0.651 127 G HA3 0.081 4.041 3.960 -0.001 0.000 0.651 127 G C -3.530 171.428 174.900 0.096 0.000 1.284 127 G CA -0.840 44.313 45.100 0.089 0.000 0.950 127 G HN 0.761 nan 8.290 nan 0.000 0.511 128 P HA 0.489 nan 4.420 nan 0.000 0.267 128 P C 0.222 177.583 177.300 0.101 0.000 1.205 128 P CA 1.147 64.306 63.100 0.099 0.000 0.765 128 P CB 1.162 32.919 31.700 0.095 0.000 0.828 129 A N 2.484 125.363 122.820 0.099 0.000 2.534 129 A HA 0.840 5.160 4.320 -0.001 0.000 0.300 129 A C -0.947 176.652 177.584 0.025 0.000 1.223 129 A CA -0.392 51.690 52.037 0.075 0.000 0.666 129 A CB 1.351 20.399 19.000 0.081 0.000 1.316 129 A HN 0.411 nan 8.150 nan 0.000 0.468 130 T N 0.034 114.552 114.554 -0.060 0.000 2.890 130 T HA 0.511 4.861 4.350 -0.001 0.000 0.295 130 T C -1.301 173.217 174.700 -0.303 0.000 0.993 130 T CA -0.324 61.615 62.100 -0.268 0.000 0.979 130 T CB 0.414 68.963 68.868 -0.531 0.000 0.967 130 T HN 1.054 nan 8.240 nan 0.000 0.441 131 L N 6.296 127.406 121.223 -0.188 0.000 2.360 131 L HA 0.443 4.783 4.340 -0.001 0.000 0.276 131 L C -0.336 176.394 176.870 -0.233 0.000 1.121 131 L CA 0.212 55.001 54.840 -0.084 0.000 0.845 131 L CB 0.125 42.222 42.059 0.062 0.000 1.143 131 L HN 0.696 nan 8.230 nan 0.000 0.452 132 H N 6.144 125.244 119.070 0.050 0.000 2.539 132 H HA 0.327 4.883 4.556 -0.000 0.000 0.332 132 H C -0.797 174.542 175.328 0.019 0.000 1.031 132 H CA -0.656 55.400 56.048 0.014 0.000 1.206 132 H CB 1.991 31.733 29.762 -0.032 0.000 1.446 132 H HN 0.568 nan 8.280 nan 0.000 0.496 133 L N 3.162 124.472 121.223 0.145 0.000 2.275 133 L HA 0.335 4.675 4.340 -0.001 0.000 0.288 133 L C -0.554 176.331 176.870 0.025 0.000 1.046 133 L CA -0.441 54.420 54.840 0.035 0.000 0.805 133 L CB 0.699 42.758 42.059 0.002 0.000 1.193 133 L HN 0.629 nan 8.230 nan 0.000 0.426 134 C N 6.859 126.134 119.300 -0.041 0.000 2.978 134 C HA 0.423 4.882 4.460 -0.001 0.000 0.274 134 C C 0.714 175.641 174.990 -0.104 0.000 1.087 134 C CA -0.722 58.255 59.018 -0.069 0.000 1.453 134 C CB -1.256 26.441 27.740 -0.072 0.000 1.838 134 C HN 1.127 nan 8.230 nan 0.000 0.470 135 N N 2.356 120.983 118.700 -0.123 0.000 2.394 135 N HA -0.228 4.512 4.740 -0.001 0.000 0.164 135 N C 0.774 176.188 175.510 -0.161 0.000 0.420 135 N CA 2.561 55.509 53.050 -0.170 0.000 1.547 135 N CB -0.797 37.572 38.487 -0.197 0.000 1.343 135 N HN 0.760 nan 8.380 nan 0.000 0.403 136 D N 1.952 122.271 120.400 -0.135 0.000 2.194 136 D HA 0.090 4.729 4.640 -0.001 0.000 0.204 136 D C 1.156 177.397 176.300 -0.099 0.000 0.964 136 D CA 0.908 54.843 54.000 -0.107 0.000 0.846 136 D CB 0.252 41.005 40.800 -0.078 0.000 0.962 136 D HN 0.581 nan 8.370 nan 0.000 0.490 137 I N -1.747 118.767 120.570 -0.093 0.000 2.797 137 I HA 0.554 4.724 4.170 -0.001 0.000 0.307 137 I C -0.992 175.083 176.117 -0.069 0.000 1.033 137 I CA -1.183 60.081 61.300 -0.060 0.000 1.071 137 I CB 2.167 40.144 38.000 -0.039 0.000 1.255 137 I HN -0.307 nan 8.210 nan 0.000 0.445 138 L N 4.154 125.372 121.223 -0.008 0.000 2.381 138 L HA 0.826 5.165 4.340 -0.001 0.000 0.268 138 L C -1.158 175.805 176.870 0.156 0.000 0.997 138 L CA -0.568 54.283 54.840 0.018 0.000 0.818 138 L CB 1.998 43.998 42.059 -0.099 0.000 1.310 138 L HN 0.588 nan 8.230 nan 0.000 0.416 139 V N 4.769 124.773 119.914 0.150 0.000 2.932 139 V HA 0.481 4.601 4.120 -0.001 0.000 0.307 139 V C -0.969 175.225 176.094 0.167 0.000 1.147 139 V CA -0.581 61.796 62.300 0.130 0.000 0.951 139 V CB 2.445 34.299 31.823 0.052 0.000 1.031 139 V HN 0.611 nan 8.190 nan 0.000 0.426 140 L N 3.864 125.162 121.223 0.126 0.000 2.287 140 L HA 0.877 5.217 4.340 -0.001 0.000 0.287 140 L C 0.119 177.031 176.870 0.070 0.000 1.022 140 L CA -0.245 54.657 54.840 0.104 0.000 0.814 140 L CB 1.687 43.824 42.059 0.129 0.000 1.217 140 L HN 0.788 nan 8.230 nan 0.000 0.420 141 A N 4.901 127.785 122.820 0.105 0.000 2.374 141 A HA 0.907 5.227 4.320 -0.001 0.000 0.317 141 A C -0.686 176.948 177.584 0.084 0.000 1.094 141 A CA -0.640 51.463 52.037 0.109 0.000 0.765 141 A CB 1.578 20.698 19.000 0.202 0.000 1.268 141 A HN 0.753 nan 8.150 nan 0.000 0.438 142 R N 0.765 121.308 120.500 0.072 0.000 2.836 142 R HA 0.570 4.909 4.340 -0.001 0.000 0.269 142 R C -1.375 174.963 176.300 0.063 0.000 1.010 142 R CA -0.596 55.547 56.100 0.072 0.000 0.930 142 R CB 1.707 32.051 30.300 0.073 0.000 1.218 142 R HN 0.916 nan 8.270 nan 0.000 0.473 143 D N 0.059 120.500 120.400 0.069 0.000 9.948 143 D HA -0.187 4.453 4.640 -0.001 0.000 0.354 143 D C -0.852 175.479 176.300 0.052 0.000 2.964 143 D CA 0.782 54.820 54.000 0.064 0.000 2.324 143 D CB -0.144 40.690 40.800 0.056 0.000 1.175 143 D HN 0.373 nan 8.370 nan 0.000 1.063 144 I N 0.547 121.151 120.570 0.056 0.000 2.439 144 I HA 0.355 4.524 4.170 -0.001 0.000 0.285 144 I C -2.124 174.007 176.117 0.023 0.000 1.021 144 I CA -1.683 59.631 61.300 0.023 0.000 1.091 144 I CB 1.669 39.726 38.000 0.095 0.000 1.242 144 I HN 0.064 nan 8.210 nan 0.000 0.439 145 P HA 0.306 nan 4.420 nan 0.000 0.272 145 P C -2.582 174.671 177.300 -0.077 0.000 1.223 145 P CA -1.282 61.688 63.100 -0.217 0.000 0.784 145 P CB -0.169 31.368 31.700 -0.273 0.000 0.923 146 P HA 0.130 nan 4.420 nan 0.000 0.268 146 P C -0.471 176.819 177.300 -0.018 0.000 1.205 146 P CA 0.039 63.131 63.100 -0.013 0.000 0.771 146 P CB 0.314 32.011 31.700 -0.004 0.000 0.858 147 T N -0.848 113.710 114.554 0.006 0.000 2.893 147 T HA 0.540 4.889 4.350 -0.001 0.000 0.291 147 T C 0.067 174.772 174.700 0.008 0.000 1.028 147 T CA -0.755 61.347 62.100 0.003 0.000 0.995 147 T CB 0.610 69.486 68.868 0.013 0.000 1.051 147 T HN -0.001 nan 8.240 nan 0.000 0.470 151 Q N 0.741 119.386 119.800 -1.926 0.000 2.345 151 Q HA 0.721 5.061 4.340 -0.001 0.000 0.275 151 Q C -1.694 173.696 176.000 -1.018 0.000 1.063 151 Q CA -1.293 53.896 55.803 -1.022 0.000 0.819 151 Q CB 2.657 31.121 28.738 -0.457 0.000 1.356 151 Q HN 0.609 nan 8.270 nan 0.000 0.418 152 W N 1.290 122.507 121.300 -0.137 0.000 3.138 152 W HA 0.414 5.074 4.660 -0.001 0.000 0.331 152 W C -0.642 175.846 176.519 -0.053 0.000 1.166 152 W CA -0.802 56.521 57.345 -0.038 0.000 1.212 152 W CB 2.262 31.707 29.460 -0.024 0.000 1.399 152 W HN 0.538 nan 8.180 nan 0.000 0.514 153 K N 1.972 122.488 120.400 0.193 0.000 2.298 153 K HA 0.190 4.510 4.320 -0.001 0.000 0.280 153 K C 1.131 177.788 176.600 0.095 0.000 1.032 153 K CA -0.377 55.971 56.287 0.100 0.000 0.958 153 K CB 1.526 34.074 32.500 0.079 0.000 0.978 153 K HN 0.364 nan 8.250 nan 0.000 0.472 154 L N 1.869 123.090 121.223 -0.003 0.000 2.131 154 L HA -0.237 4.102 4.340 -0.001 0.000 0.210 154 L C 2.395 179.275 176.870 0.016 0.000 1.092 154 L CA 1.484 56.288 54.840 -0.059 0.000 0.759 154 L CB -0.336 41.607 42.059 -0.193 0.000 0.903 154 L HN 0.770 nan 8.230 nan 0.000 0.435 155 S N -1.457 114.262 115.700 0.032 0.000 2.442 155 S HA -0.171 4.299 4.470 -0.001 0.000 0.236 155 S C 1.252 175.908 174.600 0.094 0.000 1.007 155 S CA 1.280 59.516 58.200 0.059 0.000 0.965 155 S CB -0.322 62.907 63.200 0.047 0.000 0.773 155 S HN 0.378 nan 8.310 nan 0.000 0.504 156 D N 0.625 121.098 120.400 0.123 0.000 2.328 156 D HA 0.310 4.950 4.640 -0.001 0.000 0.221 156 D C -0.641 175.782 176.300 0.204 0.000 1.072 156 D CA -0.028 54.071 54.000 0.165 0.000 0.850 156 D CB 0.025 40.944 40.800 0.199 0.000 0.922 156 D HN 0.298 nan 8.370 nan 0.000 0.516 157 L N 0.668 122.002 121.223 0.185 0.000 2.292 157 L HA 0.304 4.644 4.340 -0.001 0.000 0.284 157 L C 1.618 178.606 176.870 0.196 0.000 1.065 157 L CA -0.041 54.926 54.840 0.213 0.000 0.806 157 L CB 1.364 43.552 42.059 0.216 0.000 1.175 157 L HN -0.246 nan 8.230 nan 0.000 0.431 158 R N 2.093 122.696 120.500 0.172 0.000 2.062 158 R HA 0.178 4.518 4.340 -0.001 0.000 0.226 158 R C -0.077 176.284 176.300 0.100 0.000 1.125 158 R CA 0.830 56.999 56.100 0.116 0.000 0.966 158 R CB 0.260 30.606 30.300 0.076 0.000 0.861 158 R HN 0.525 nan 8.270 nan 0.000 0.433 159 R N -0.874 119.687 120.500 0.103 0.000 2.707 159 R HA 0.342 4.682 4.340 -0.001 0.000 0.272 159 R C -1.665 174.680 176.300 0.075 0.000 1.011 159 R CA -0.812 55.283 56.100 -0.008 0.000 0.893 159 R CB 2.159 32.405 30.300 -0.090 0.000 1.233 159 R HN 0.011 nan 8.270 nan 0.000 0.464 160 Y N -2.096 118.151 120.300 -0.088 0.000 2.656 160 Y HA 0.865 5.415 4.550 -0.000 0.000 0.334 160 Y C -0.629 175.104 175.900 -0.278 0.000 1.179 160 Y CA -1.174 56.777 58.100 -0.247 0.000 1.050 160 Y CB 1.793 40.184 38.460 -0.116 0.000 1.308 160 Y HN 0.811 nan 8.280 nan 0.000 0.456 161 G N -0.002 108.566 108.800 -0.386 0.000 2.411 161 G HA2 0.619 4.579 3.960 -0.001 0.000 0.295 161 G HA3 0.619 4.579 3.960 -0.001 0.000 0.295 161 G C -1.896 172.902 174.900 -0.169 0.000 1.542 161 G CA -0.453 44.522 45.100 -0.208 0.000 0.814 161 G HN 1.179 nan 8.290 nan 0.000 0.557 162 A N -0.337 122.523 122.820 0.066 0.000 2.401 162 A HA 0.798 5.118 4.320 -0.001 0.000 0.259 162 A C 0.606 178.203 177.584 0.022 0.000 1.103 162 A CA 0.217 52.324 52.037 0.118 0.000 0.789 162 A CB 0.575 19.648 19.000 0.122 0.000 1.035 162 A HN 2.208 nan 8.150 nan 0.000 0.491 163 V N -0.667 119.267 119.914 0.033 0.000 3.040 163 V HA 0.682 4.802 4.120 -0.001 0.000 0.312 163 V C -2.961 173.156 176.094 0.039 0.000 1.115 163 V CA -2.854 59.458 62.300 0.021 0.000 0.998 163 V CB 1.315 33.150 31.823 0.019 0.000 1.042 163 V HN 0.641 nan 8.190 nan 0.000 0.433 164 P HA 0.097 nan 4.420 nan 0.000 0.251 164 P C 0.315 177.639 177.300 0.039 0.000 1.154 164 P CA 1.347 64.465 63.100 0.029 0.000 0.805 164 P CB -0.444 31.268 31.700 0.019 0.000 0.759 165 N N 1.140 119.865 118.700 0.042 0.000 2.741 165 N HA -0.173 4.567 4.740 -0.001 0.000 0.251 165 N C 0.377 175.928 175.510 0.068 0.000 1.112 165 N CA 1.238 54.318 53.050 0.049 0.000 0.750 165 N CB -1.000 37.511 38.487 0.040 0.000 1.119 165 N HN 0.657 nan 8.380 nan 0.000 0.561 166 G N -1.569 107.281 108.800 0.083 0.000 2.753 166 G HA2 0.609 4.569 3.960 -0.001 0.000 0.303 166 G HA3 0.609 4.569 3.960 -0.001 0.000 0.303 166 G C -1.965 173.040 174.900 0.175 0.000 1.242 166 G CA -0.454 44.719 45.100 0.120 0.000 0.810 166 G HN 0.283 nan 8.290 nan 0.000 0.515 167 F N -0.424 119.512 119.950 -0.025 0.000 2.641 167 F HA 0.779 5.306 4.527 -0.000 0.000 0.308 167 F C -1.522 174.211 175.800 -0.112 0.000 1.105 167 F CA -1.040 56.907 58.000 -0.088 0.000 0.964 167 F CB 1.718 40.628 39.000 -0.151 0.000 1.294 167 F HN 0.428 nan 8.300 nan 0.000 0.442 168 I N 5.668 125.618 120.570 -1.034 0.000 2.647 168 I HA 0.559 4.729 4.170 -0.001 0.000 0.295 168 I C -1.478 174.036 176.117 -1.005 0.000 1.078 168 I CA -0.941 59.799 61.300 -0.934 0.000 1.048 168 I CB 2.202 39.737 38.000 -0.775 0.000 1.239 168 I HN 0.532 nan 8.210 nan 0.000 0.421 169 F N 2.285 121.822 119.950 -0.688 0.000 2.581 169 F HA 0.644 5.171 4.527 -0.000 0.000 0.311 169 F C -0.871 174.798 175.800 -0.218 0.000 1.113 169 F CA -0.789 56.971 58.000 -0.400 0.000 0.935 169 F CB 1.337 40.177 39.000 -0.266 0.000 1.232 169 F HN 0.440 nan 8.300 nan 0.000 0.445 170 E N 2.298 122.492 120.200 -0.009 0.000 2.166 170 E HA 0.609 4.958 4.350 -0.001 0.000 0.275 170 E C -0.428 176.289 176.600 0.195 0.000 0.941 170 E CA -1.003 55.392 56.400 -0.008 0.000 0.784 170 E CB 1.715 31.371 29.700 -0.073 0.000 1.115 170 E HN 1.075 nan 8.360 nan 0.000 0.399 171 G N 2.565 111.546 108.800 0.302 0.000 2.356 171 G HA2 0.480 4.440 3.960 -0.001 0.000 0.298 171 G HA3 0.480 4.440 3.960 -0.001 0.000 0.298 171 G C 0.171 175.250 174.900 0.299 0.000 1.145 171 G CA -0.274 45.081 45.100 0.426 0.000 0.850 171 G HN 0.575 nan 8.290 nan 0.000 0.487 172 G N 0.389 109.348 108.800 0.266 0.000 2.634 172 G HA2 0.346 4.305 3.960 -0.001 0.000 0.255 172 G HA3 0.346 4.305 3.960 -0.001 0.000 0.255 172 G C 1.171 176.183 174.900 0.187 0.000 1.205 172 G CA 0.285 45.496 45.100 0.186 0.000 0.884 172 G HN 0.524 nan 8.290 nan 0.000 0.549 173 T N 0.404 115.037 114.554 0.130 0.000 2.737 173 T HA -0.180 4.170 4.350 -0.001 0.000 0.269 173 T C 2.462 177.237 174.700 0.125 0.000 1.040 173 T CA 1.419 63.586 62.100 0.112 0.000 1.142 173 T CB -0.173 68.740 68.868 0.075 0.000 0.861 173 T HN 0.525 nan 8.240 nan 0.000 0.456 174 R N 0.356 120.932 120.500 0.127 0.000 2.174 174 R HA -0.139 4.201 4.340 -0.001 0.000 0.253 174 R C 2.550 178.944 176.300 0.156 0.000 1.165 174 R CA 1.495 57.670 56.100 0.126 0.000 0.984 174 R CB -1.079 29.296 30.300 0.124 0.000 0.873 174 R HN 0.424 nan 8.270 nan 0.000 0.456 175 C N -0.344 119.087 119.300 0.219 0.000 2.437 175 C HA 0.099 4.559 4.460 -0.001 0.000 0.283 175 C C 1.922 177.050 174.990 0.231 0.000 1.424 175 C CA 0.454 59.642 59.018 0.283 0.000 1.782 175 C CB -1.308 26.710 27.740 0.464 0.000 1.833 175 C HN 0.827 nan 8.230 nan 0.000 0.532 176 G N 0.159 109.058 108.800 0.166 0.000 2.574 176 G HA2 -0.467 3.493 3.960 -0.001 0.000 0.301 176 G HA3 -0.467 3.493 3.960 -0.001 0.000 0.301 176 G C 0.688 175.638 174.900 0.083 0.000 1.166 176 G CA 0.904 46.069 45.100 0.107 0.000 0.971 176 G HN 0.367 nan 8.290 nan 0.000 0.542 177 Y N 1.215 121.422 120.300 -0.155 0.000 2.315 177 Y HA 0.045 4.594 4.550 -0.001 0.000 0.288 177 Y C 2.306 178.013 175.900 -0.321 0.000 1.154 177 Y CA 2.333 60.215 58.100 -0.363 0.000 1.229 177 Y CB -0.140 37.912 38.460 -0.679 0.000 0.980 177 Y HN 0.434 nan 8.280 nan 0.000 0.540 178 W N 0.438 121.856 121.300 0.197 0.000 3.223 178 W HA 0.526 5.186 4.660 -0.000 0.000 0.389 178 W C 0.674 177.555 176.519 0.603 0.000 1.118 178 W CA -0.208 57.319 57.345 0.304 0.000 1.902 178 W CB -0.340 29.040 29.460 -0.133 0.000 1.094 178 W HN -0.051 nan 8.180 nan 0.000 0.666 179 A N 0.990 124.106 122.820 0.493 0.000 2.386 179 A HA 0.755 5.075 4.320 -0.001 0.000 0.248 179 A C 0.790 178.522 177.584 0.247 0.000 1.082 179 A CA 0.987 53.254 52.037 0.384 0.000 0.789 179 A CB -0.059 19.057 19.000 0.194 0.000 1.025 179 A HN 0.544 nan 8.150 nan 0.000 0.490 180 G N -1.223 107.643 108.800 0.110 0.000 2.384 180 G HA2 0.302 4.261 3.960 -0.001 0.000 0.668 180 G HA3 0.302 4.261 3.960 -0.001 0.000 0.668 180 G C -0.864 173.780 174.900 -0.428 0.000 1.280 180 G CA -0.432 44.548 45.100 -0.200 0.000 0.992 180 G HN 1.514 nan 8.290 nan 0.000 0.512 181 V N 0.296 119.877 119.914 -0.555 0.000 2.509 181 V HA 0.736 4.855 4.120 -0.001 0.000 0.284 181 V C -0.193 175.342 176.094 -0.931 0.000 1.047 181 V CA -0.109 61.826 62.300 -0.608 0.000 0.952 181 V CB 0.885 32.477 31.823 -0.386 0.000 0.988 181 V HN 0.611 nan 8.190 nan 0.000 0.469 182 F N 3.519 123.019 119.950 -0.750 0.000 2.551 182 F HA 0.694 5.220 4.527 -0.000 0.000 0.316 182 F C -0.478 174.823 175.800 -0.832 0.000 1.089 182 F CA -0.591 56.997 58.000 -0.686 0.000 0.915 182 F CB 1.840 40.269 39.000 -0.953 0.000 1.186 182 F HN 0.269 nan 8.300 nan 0.000 0.456 183 F N 3.191 123.086 119.950 -0.092 0.000 2.495 183 F HA 0.723 5.249 4.527 -0.001 0.000 0.327 183 F C -0.645 175.165 175.800 0.017 0.000 1.103 183 F CA -0.819 57.137 58.000 -0.073 0.000 0.949 183 F CB 1.645 40.610 39.000 -0.059 0.000 1.142 183 F HN 0.106 nan 8.300 nan 0.000 0.457 184 L N 2.190 123.535 121.223 0.204 0.000 2.408 184 L HA 0.513 4.853 4.340 -0.001 0.000 0.268 184 L C -0.594 176.381 176.870 0.175 0.000 0.986 184 L CA -0.721 54.237 54.840 0.197 0.000 0.820 184 L CB 2.262 44.459 42.059 0.230 0.000 1.303 184 L HN 0.473 nan 8.230 nan 0.000 0.411 185 S N 1.445 117.230 115.700 0.141 0.000 2.499 185 S HA 0.688 5.158 4.470 -0.001 0.000 0.279 185 S C -0.301 174.362 174.600 0.104 0.000 1.219 185 S CA -0.427 57.840 58.200 0.112 0.000 1.062 185 S CB 1.421 64.675 63.200 0.090 0.000 0.978 185 S HN 0.623 nan 8.310 nan 0.000 0.489 186 S N 1.026 116.780 115.700 0.090 0.000 2.586 186 S HA 0.519 4.988 4.470 -0.001 0.000 0.277 186 S C -0.118 174.521 174.600 0.064 0.000 1.131 186 S CA -0.083 58.165 58.200 0.081 0.000 0.848 186 S CB 0.474 63.715 63.200 0.069 0.000 1.091 186 S HN 0.770 nan 8.310 nan 0.000 0.453 187 A N 1.795 124.654 122.820 0.066 0.000 2.275 187 A HA 0.366 4.686 4.320 -0.001 0.000 0.212 187 A C 0.728 178.342 177.584 0.050 0.000 1.201 187 A CA 0.298 52.368 52.037 0.055 0.000 0.843 187 A CB -0.249 18.784 19.000 0.055 0.000 0.873 187 A HN 0.774 nan 8.150 nan 0.000 0.492 188 E N -0.403 119.824 120.200 0.045 0.000 2.496 188 E HA 0.181 4.531 4.350 -0.001 0.000 0.202 188 E C 1.543 178.063 176.600 -0.132 0.000 1.021 188 E CA 0.117 56.529 56.400 0.020 0.000 1.015 188 E CB 0.364 30.159 29.700 0.158 0.000 1.102 188 E HN 0.501 nan 8.360 nan 0.000 0.452 189 G N 1.405 110.161 108.800 -0.072 0.000 2.404 189 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.215 189 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.215 189 G C 1.336 176.212 174.900 -0.040 0.000 1.174 189 G CA 0.438 45.501 45.100 -0.061 0.000 0.780 189 G HN 0.224 nan 8.290 nan 0.000 0.537 190 E N -0.022 120.179 120.200 0.003 0.000 2.106 190 E HA -0.036 4.314 4.350 -0.001 0.000 0.192 190 E C 1.698 178.321 176.600 0.039 0.000 0.984 190 E CA 0.154 56.574 56.400 0.034 0.000 0.806 190 E CB 0.023 29.739 29.700 0.027 0.000 0.750 190 E HN 0.522 nan 8.360 nan 0.000 0.458 194 F N 3.208 123.203 119.950 0.076 0.000 2.171 194 F HA 0.168 4.694 4.527 -0.001 0.000 0.300 194 F C 1.661 177.505 175.800 0.074 0.000 1.090 194 F CA 1.878 59.925 58.000 0.078 0.000 1.293 194 F CB -0.343 38.682 39.000 0.042 0.000 1.013 194 F HN 0.375 nan 8.300 nan 0.000 0.486 195 L N -0.412 120.748 121.223 -0.105 0.000 2.017 195 L HA -0.152 4.188 4.340 -0.001 0.000 0.208 195 L C 2.140 178.914 176.870 -0.160 0.000 1.073 195 L CA 1.899 56.605 54.840 -0.223 0.000 0.745 195 L CB -1.266 40.718 42.059 -0.125 0.000 0.894 195 L HN 0.087 nan 8.230 nan 0.000 0.432 196 F N 0.431 120.189 119.950 -0.320 0.000 2.126 196 F HA -0.213 4.314 4.527 -0.001 0.000 0.299 196 F C 2.383 178.012 175.800 -0.285 0.000 1.096 196 F CA 1.596 59.333 58.000 -0.439 0.000 1.255 196 F CB -0.939 37.551 39.000 -0.850 0.000 0.997 196 F HN 0.205 nan 8.300 nan 0.000 0.479 197 D N -0.487 119.993 120.400 0.133 0.000 2.104 197 D HA -0.184 4.456 4.640 -0.001 0.000 0.194 197 D C 2.493 178.770 176.300 -0.039 0.000 0.994 197 D CA 1.592 55.691 54.000 0.166 0.000 0.830 197 D CB -0.794 40.112 40.800 0.177 0.000 0.959 197 D HN 0.245 nan 8.370 nan 0.000 0.452 198 C N 0.247 119.404 119.300 -0.238 0.000 2.436 198 C HA -0.122 4.338 4.460 -0.001 0.000 0.277 198 C C 2.777 177.663 174.990 -0.172 0.000 1.241 198 C CA -0.058 58.792 59.018 -0.280 0.000 1.721 198 C CB -0.894 26.569 27.740 -0.462 0.000 2.043 198 C HN 0.271 nan 8.230 nan 0.000 0.472 199 I N 1.725 122.223 120.570 -0.121 0.000 2.163 199 I HA -0.156 4.014 4.170 -0.001 0.000 0.243 199 I C 2.529 178.658 176.117 0.020 0.000 1.085 199 I CA 1.874 63.181 61.300 0.013 0.000 1.347 199 I CB -0.751 37.192 38.000 -0.095 0.000 1.044 199 I HN 0.336 nan 8.210 nan 0.000 0.408 200 V N -1.719 118.169 119.914 -0.042 0.000 3.078 200 V HA -0.096 4.024 4.120 -0.001 0.000 0.265 200 V C 1.994 178.099 176.094 0.020 0.000 1.122 200 V CA 1.285 63.590 62.300 0.008 0.000 1.141 200 V CB -0.915 30.939 31.823 0.052 0.000 0.735 200 V HN 0.358 nan 8.190 nan 0.000 0.498 201 R N 0.341 120.825 120.500 -0.027 0.000 2.432 201 R HA 0.422 4.762 4.340 -0.001 0.000 0.260 201 R C 1.551 177.753 176.300 -0.164 0.000 0.935 201 R CA 0.521 56.584 56.100 -0.061 0.000 1.080 201 R CB 0.672 30.941 30.300 -0.052 0.000 1.155 201 R HN 0.679 nan 8.270 nan 0.000 0.531 202 G N 1.479 110.134 108.800 -0.242 0.000 2.143 202 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.249 202 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.249 202 G C 0.046 174.112 174.900 -1.391 0.000 0.981 202 G CA -0.162 44.550 45.100 -0.647 0.000 0.665 202 G HN 0.216 nan 8.290 nan 0.000 0.528 203 I N 1.414 121.462 120.570 -0.870 0.000 2.336 203 I HA 0.497 4.666 4.170 -0.001 0.000 0.292 203 I C 0.678 176.537 176.117 -0.430 0.000 0.991 203 I CA -0.619 60.303 61.300 -0.629 0.000 1.227 203 I CB 1.958 39.779 38.000 -0.298 0.000 1.366 203 I HN 0.122 nan 8.210 nan 0.000 0.466 204 S N 7.202 122.786 115.700 -0.193 0.000 2.489 204 S HA 0.358 4.827 4.470 -0.001 0.000 0.277 204 S C -1.663 172.960 174.600 0.037 0.000 1.230 204 S CA -1.419 56.868 58.200 0.145 0.000 1.053 204 S CB 1.078 64.459 63.200 0.302 0.000 0.955 204 S HN 0.342 nan 8.310 nan 0.000 0.488 205 P HA -0.031 nan 4.420 nan 0.000 0.219 205 P C 1.229 178.623 177.300 0.158 0.000 1.146 205 P CA 0.937 64.082 63.100 0.075 0.000 0.808 205 P CB 0.166 31.923 31.700 0.095 0.000 0.779 206 T N -2.030 112.613 114.554 0.148 0.000 3.045 206 T HA 0.117 4.466 4.350 -0.001 0.000 0.239 206 T C 1.483 176.260 174.700 0.127 0.000 1.008 206 T CA 0.643 62.833 62.100 0.150 0.000 1.143 206 T CB -0.156 68.817 68.868 0.174 0.000 0.894 206 T HN -0.053 nan 8.240 nan 0.000 0.451 207 K N 0.377 120.850 120.400 0.122 0.000 2.393 207 K HA 0.345 4.664 4.320 -0.001 0.000 0.193 207 K C 1.173 177.820 176.600 0.079 0.000 1.026 207 K CA 0.364 56.715 56.287 0.108 0.000 1.064 207 K CB 0.416 32.979 32.500 0.106 0.000 0.833 207 K HN 0.499 nan 8.250 nan 0.000 0.521 208 G N 2.050 110.882 108.800 0.054 0.000 2.598 208 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.244 208 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.244 208 G C -2.639 172.220 174.900 -0.069 0.000 1.302 208 G CA -1.023 44.075 45.100 -0.003 0.000 0.903 208 G HN -0.006 nan 8.290 nan 0.000 0.575 209 P HA 0.336 nan 4.420 nan 0.000 0.264 209 P C 0.402 177.671 177.300 -0.052 0.000 1.179 209 P CA 0.066 63.050 63.100 -0.195 0.000 0.763 209 P CB 0.062 31.700 31.700 -0.103 0.000 0.806 210 F N 0.000 119.935 119.950 -0.025 0.000 2.286 210 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 210 F CA 0.000 57.980 58.000 -0.033 0.000 1.383 210 F CB 0.000 38.976 39.000 -0.041 0.000 1.145 210 F HN 0.000 nan 8.300 nan 0.000 0.574