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 3c0i_1_A DATA FIRST_RESID 6 DATA SEQUENCE VLFEDVYELC EVIGKGPFSV VRRCINRETG QQFAVKIVDV AKFTSSPGLS DATA SEQUENCE TEDLKREASI CHMLKHPHIV ELLETYSSDG MLYMVFEFMD GADLCFEIVK DATA SEQUENCE RADAGFVYSE AVASHYMRQI LEALRYCHDN NIIHRDVKPH CVLLASKENS DATA SEQUENCE APVKLGGFGV AIQLGESGLV AGGRVGTPHF MAPEVVKREP YGKPVDVWGC DATA SEQUENCE GVILFILLSG CLPFYGTKER LFEGIIKGKY KMNPRQWSHI SESAKDLVRR DATA SEQUENCE MLMLDPAERI TVYEALNHPW LKERDRYAYK IHLPETVEQL RKFNARRK 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.168 176.094 0.124 0.000 1.182 6 V CA 0.000 62.348 62.300 0.080 0.000 1.235 6 V CB 0.000 31.881 31.823 0.096 0.000 1.184 7 L N 3.717 124.959 121.223 0.032 0.000 2.334 7 L HA 0.525 4.746 4.340 -0.199 0.000 0.275 7 L C 1.176 177.980 176.870 -0.111 0.000 1.036 7 L CA -0.438 54.425 54.840 0.037 0.000 0.807 7 L CB 1.147 43.230 42.059 0.039 0.000 1.231 7 L HN 0.730 nan 8.230 nan 0.000 0.438 8 F N 1.159 120.907 119.950 -0.336 0.000 2.120 8 F HA -0.227 4.213 4.527 -0.144 0.000 0.300 8 F C 1.945 177.596 175.800 -0.248 0.000 1.095 8 F CA 1.810 59.493 58.000 -0.528 0.000 1.249 8 F CB 0.116 38.503 39.000 -1.022 0.000 0.995 8 F HN 0.610 nan 8.300 nan 0.000 0.480 9 E N -0.258 119.893 120.200 -0.081 0.000 2.511 9 E HA -0.132 4.098 4.350 -0.199 0.000 0.196 9 E C 1.370 177.885 176.600 -0.141 0.000 1.066 9 E CA 0.494 56.847 56.400 -0.079 0.000 0.871 9 E CB -0.142 29.590 29.700 0.053 0.000 0.863 9 E HN 0.480 nan 8.360 nan 0.000 0.520 10 D N -0.114 120.178 120.400 -0.180 0.000 2.144 10 D HA -0.112 4.409 4.640 -0.199 0.000 0.200 10 D C 1.825 177.963 176.300 -0.269 0.000 0.978 10 D CA 0.871 54.763 54.000 -0.181 0.000 0.833 10 D CB 0.185 40.892 40.800 -0.156 0.000 0.961 10 D HN 0.082 nan 8.370 nan 0.000 0.470 11 V N -0.777 118.886 119.914 -0.420 0.000 2.685 11 V HA -0.017 3.984 4.120 -0.199 0.000 0.244 11 V C 0.179 175.817 176.094 -0.760 0.000 1.054 11 V CA 0.742 62.673 62.300 -0.615 0.000 1.076 11 V CB -0.149 31.210 31.823 -0.775 0.000 0.725 11 V HN 0.046 nan 8.190 nan 0.000 0.467 12 Y N -0.253 119.719 120.300 -0.547 0.000 2.446 12 Y HA 0.533 5.047 4.550 -0.060 0.000 0.345 12 Y C 0.118 175.888 175.900 -0.217 0.000 0.984 12 Y CA -1.151 56.696 58.100 -0.422 0.000 1.058 12 Y CB 1.449 39.500 38.460 -0.682 0.000 1.220 12 Y HN 0.015 nan 8.280 nan 0.000 0.455 13 E N 3.549 123.788 120.200 0.065 0.000 2.200 13 E HA 0.370 4.600 4.350 -0.199 0.000 0.283 13 E C -1.343 175.333 176.600 0.128 0.000 1.015 13 E CA -0.488 55.952 56.400 0.067 0.000 0.819 13 E CB 0.687 30.405 29.700 0.030 0.000 1.081 13 E HN 0.632 nan 8.360 nan 0.000 0.397 14 L N 4.929 126.236 121.223 0.141 0.000 2.360 14 L HA 0.206 4.427 4.340 -0.199 0.000 0.276 14 L C 0.026 176.951 176.870 0.091 0.000 1.121 14 L CA -0.696 54.235 54.840 0.153 0.000 0.845 14 L CB 0.431 42.592 42.059 0.169 0.000 1.143 14 L HN 0.720 nan 8.230 nan 0.000 0.452 15 C N 1.151 120.495 119.300 0.073 0.000 2.942 15 C HA 0.369 4.710 4.460 -0.199 0.000 0.353 15 C C 0.169 175.183 174.990 0.040 0.000 2.933 15 C CA -0.836 58.204 59.018 0.036 0.000 1.840 15 C CB 0.814 28.551 27.740 -0.004 0.000 2.833 15 C HN 0.727 nan 8.230 nan 0.000 0.440 16 E N 0.881 121.096 120.200 0.025 0.000 2.413 16 E HA 0.307 4.537 4.350 -0.199 0.000 0.263 16 E C -0.735 175.896 176.600 0.052 0.000 1.015 16 E CA -0.085 56.336 56.400 0.035 0.000 0.916 16 E CB -0.004 29.714 29.700 0.029 0.000 0.947 16 E HN 0.297 nan 8.360 nan 0.000 0.440 17 V N 4.042 123.986 119.914 0.049 0.000 2.521 17 V HA 0.008 4.008 4.120 -0.199 0.000 0.286 17 V C 1.165 177.293 176.094 0.056 0.000 1.034 17 V CA 0.359 62.691 62.300 0.054 0.000 1.045 17 V CB -0.051 31.796 31.823 0.041 0.000 0.974 17 V HN 0.741 nan 8.190 nan 0.000 0.480 18 I N 1.648 122.261 120.570 0.072 0.000 4.227 18 I HA 0.673 4.724 4.170 -0.199 0.000 0.334 18 I C 0.695 176.852 176.117 0.067 0.000 1.341 18 I CA 0.112 61.455 61.300 0.071 0.000 1.123 18 I CB 0.809 38.876 38.000 0.110 0.000 1.097 18 I HN 0.623 nan 8.210 nan 0.000 0.399 19 G N 1.530 110.372 108.800 0.071 0.000 2.702 19 G HA2 0.479 4.319 3.960 -0.199 0.000 0.296 19 G HA3 0.479 4.319 3.960 -0.199 0.000 0.296 19 G C -1.799 173.136 174.900 0.060 0.000 1.463 19 G CA -0.716 44.433 45.100 0.082 0.000 0.890 19 G HN 0.018 nan 8.290 nan 0.000 0.534 20 K N 0.168 120.593 120.400 0.042 0.000 2.316 20 K HA 0.750 4.951 4.320 -0.199 0.000 0.251 20 K C -0.058 176.547 176.600 0.008 0.000 0.934 20 K CA -0.814 55.486 56.287 0.022 0.000 0.802 20 K CB 2.898 35.401 32.500 0.005 0.000 1.171 20 K HN 0.701 nan 8.250 nan 0.000 0.426 21 G N 0.884 109.686 108.800 0.004 0.000 3.013 21 G HA2 0.408 4.249 3.960 -0.199 0.000 0.278 21 G HA3 0.408 4.249 3.960 -0.199 0.000 0.278 21 G C -2.041 172.796 174.900 -0.104 0.000 1.353 21 G CA -1.072 44.016 45.100 -0.021 0.000 1.043 21 G HN 0.278 nan 8.290 nan 0.000 0.523 22 P HA 0.121 nan 4.420 nan 0.000 0.223 22 P C 0.272 177.139 177.300 -0.723 0.000 1.151 22 P CA 0.940 63.703 63.100 -0.562 0.000 0.787 22 P CB 0.094 31.281 31.700 -0.854 0.000 0.788 23 F N -1.437 118.566 119.950 0.087 0.000 2.798 23 F HA 0.261 4.667 4.527 -0.201 0.000 0.328 23 F C 0.715 176.565 175.800 0.083 0.000 1.098 23 F CA -0.317 57.756 58.000 0.122 0.000 1.172 23 F CB 0.042 39.209 39.000 0.278 0.000 1.072 23 F HN -0.193 nan 8.300 nan 0.000 0.555 24 S N -0.737 115.062 115.700 0.164 0.000 2.570 24 S HA 0.770 5.120 4.470 -0.199 0.000 0.270 24 S C -1.595 173.037 174.600 0.054 0.000 1.149 24 S CA -0.818 57.441 58.200 0.098 0.000 0.837 24 S CB 2.116 65.383 63.200 0.111 0.000 1.124 24 S HN -0.076 nan 8.310 nan 0.000 0.465 25 V N 1.462 121.397 119.914 0.036 0.000 2.735 25 V HA 0.787 4.787 4.120 -0.199 0.000 0.310 25 V C -1.271 174.853 176.094 0.050 0.000 1.061 25 V CA -0.588 61.735 62.300 0.038 0.000 0.913 25 V CB 1.864 33.705 31.823 0.030 0.000 1.005 25 V HN 0.992 nan 8.190 nan 0.000 0.428 26 V N 7.559 127.512 119.914 0.066 0.000 2.435 26 V HA 0.720 4.720 4.120 -0.199 0.000 0.290 26 V C -0.059 176.091 176.094 0.094 0.000 1.030 26 V CA -0.629 61.723 62.300 0.086 0.000 0.881 26 V CB 1.584 33.456 31.823 0.081 0.000 0.983 26 V HN 1.015 nan 8.190 nan 0.000 0.445 27 R N 3.200 123.767 120.500 0.112 0.000 2.740 27 R HA 0.672 4.892 4.340 -0.199 0.000 0.273 27 R C -0.645 175.736 176.300 0.135 0.000 0.998 27 R CA -1.055 55.112 56.100 0.112 0.000 0.900 27 R CB 2.164 32.519 30.300 0.092 0.000 1.223 27 R HN 0.584 nan 8.270 nan 0.000 0.466 28 R N 0.951 121.512 120.500 0.100 0.000 2.643 28 R HA 0.265 4.486 4.340 -0.199 0.000 0.270 28 R C -0.512 175.804 176.300 0.028 0.000 1.061 28 R CA 0.196 56.294 56.100 -0.004 0.000 1.107 28 R CB 0.438 30.623 30.300 -0.192 0.000 0.999 28 R HN 0.888 nan 8.270 nan 0.000 0.460 29 C N 2.040 121.366 119.300 0.043 0.000 3.291 29 C HA 0.725 5.066 4.460 -0.199 0.000 0.316 29 C C -0.873 174.228 174.990 0.186 0.000 1.391 29 C CA -1.149 57.950 59.018 0.135 0.000 1.394 29 C CB 0.709 28.575 27.740 0.210 0.000 1.744 29 C HN 0.770 nan 8.230 nan 0.000 0.461 30 I N 1.747 122.464 120.570 0.244 0.000 2.499 30 I HA 0.330 4.381 4.170 -0.199 0.000 0.288 30 I C -0.336 175.926 176.117 0.241 0.000 1.048 30 I CA -0.252 61.175 61.300 0.211 0.000 1.062 30 I CB 1.662 39.694 38.000 0.053 0.000 1.238 30 I HN 0.851 nan 8.210 nan 0.000 0.426 31 N N 4.757 123.608 118.700 0.253 0.000 2.414 31 N HA 0.028 4.649 4.740 -0.199 0.000 0.268 31 N C 1.121 176.556 175.510 -0.123 0.000 1.286 31 N CA 0.125 53.098 53.050 -0.128 0.000 0.896 31 N CB 0.696 39.169 38.487 -0.024 0.000 1.093 31 N HN 0.463 nan 8.380 nan 0.000 0.480 32 R N 1.967 122.343 120.500 -0.208 0.000 2.105 32 R HA -0.139 4.082 4.340 -0.199 0.000 0.239 32 R C 1.044 177.278 176.300 -0.111 0.000 1.135 32 R CA 1.120 57.139 56.100 -0.136 0.000 0.967 32 R CB -0.015 30.190 30.300 -0.157 0.000 0.861 32 R HN 0.680 nan 8.270 nan 0.000 0.442 33 E N -0.507 119.611 120.200 -0.137 0.000 2.122 33 E HA -0.078 4.152 4.350 -0.199 0.000 0.190 33 E C 1.971 178.531 176.600 -0.066 0.000 0.977 33 E CA 1.767 58.107 56.400 -0.101 0.000 0.820 33 E CB 0.123 29.752 29.700 -0.120 0.000 0.770 33 E HN 0.465 nan 8.360 nan 0.000 0.462 34 T N -3.991 110.531 114.554 -0.054 0.000 3.000 34 T HA 0.289 4.520 4.350 -0.199 0.000 0.248 34 T C 1.585 176.277 174.700 -0.014 0.000 1.034 34 T CA 0.893 62.980 62.100 -0.020 0.000 1.060 34 T CB 0.673 69.547 68.868 0.010 0.000 0.983 34 T HN 0.205 nan 8.240 nan 0.000 0.482 35 G N 2.048 110.840 108.800 -0.013 0.000 2.179 35 G HA2 -0.276 3.564 3.960 -0.199 0.000 0.260 35 G HA3 -0.276 3.564 3.960 -0.199 0.000 0.260 35 G C -0.001 174.885 174.900 -0.023 0.000 0.977 35 G CA 0.270 45.360 45.100 -0.017 0.000 0.641 35 G HN 1.054 nan 8.290 nan 0.000 0.533 36 Q N 0.168 119.962 119.800 -0.010 0.000 2.306 36 Q HA 0.629 4.850 4.340 -0.199 0.000 0.241 36 Q C -0.086 175.806 176.000 -0.180 0.000 0.948 36 Q CA -0.429 55.307 55.803 -0.111 0.000 0.886 36 Q CB 0.955 29.599 28.738 -0.158 0.000 1.227 36 Q HN 0.485 nan 8.270 nan 0.000 0.457 37 Q N 1.100 120.680 119.800 -0.367 0.000 2.230 37 Q HA 0.520 4.740 4.340 -0.199 0.000 0.248 37 Q C -1.286 174.337 176.000 -0.628 0.000 0.915 37 Q CA -0.172 55.397 55.803 -0.391 0.000 0.900 37 Q CB 0.964 29.406 28.738 -0.494 0.000 1.229 37 Q HN 0.523 nan 8.270 nan 0.000 0.439 38 F N -0.397 119.555 119.950 0.004 0.000 2.664 38 F HA 0.655 5.034 4.527 -0.247 0.000 0.317 38 F C -0.657 175.244 175.800 0.167 0.000 1.108 38 F CA -1.123 56.965 58.000 0.146 0.000 0.957 38 F CB 1.508 40.577 39.000 0.116 0.000 1.365 38 F HN 0.485 nan 8.300 nan 0.000 0.475 39 A N 1.283 124.405 122.820 0.503 0.000 2.287 39 A HA 0.692 4.892 4.320 -0.199 0.000 0.317 39 A C -1.524 176.279 177.584 0.364 0.000 1.220 39 A CA -0.750 51.534 52.037 0.413 0.000 0.835 39 A CB 1.204 20.449 19.000 0.408 0.000 1.180 39 A HN 0.635 nan 8.150 nan 0.000 0.500 40 V N 3.500 123.563 119.914 0.249 0.000 2.417 40 V HA 0.485 4.486 4.120 -0.199 0.000 0.291 40 V C -0.064 176.131 176.094 0.169 0.000 1.024 40 V CA -0.686 61.720 62.300 0.176 0.000 0.861 40 V CB 1.421 33.265 31.823 0.034 0.000 0.985 40 V HN 0.881 nan 8.190 nan 0.000 0.436 41 K N 6.950 127.487 120.400 0.228 0.000 2.234 41 K HA 0.565 4.766 4.320 -0.199 0.000 0.277 41 K C -1.084 175.525 176.600 0.015 0.000 1.038 41 K CA -0.521 55.862 56.287 0.161 0.000 0.888 41 K CB 0.930 33.607 32.500 0.295 0.000 1.091 41 K HN 0.729 nan 8.250 nan 0.000 0.467 42 I N 5.071 125.604 120.570 -0.061 0.000 2.355 42 I HA 0.215 4.266 4.170 -0.199 0.000 0.288 42 I C -0.820 175.192 176.117 -0.175 0.000 0.999 42 I CA -1.118 60.040 61.300 -0.236 0.000 1.163 42 I CB 1.838 39.693 38.000 -0.241 0.000 1.316 42 I HN 0.241 nan 8.210 nan 0.000 0.454 43 V N 4.738 124.517 119.914 -0.225 0.000 2.384 43 V HA 0.206 4.206 4.120 -0.199 0.000 0.287 43 V C -0.021 175.991 176.094 -0.137 0.000 1.020 43 V CA -0.679 61.544 62.300 -0.129 0.000 0.850 43 V CB 1.773 33.499 31.823 -0.161 0.000 0.987 43 V HN 0.625 nan 8.190 nan 0.000 0.436 44 D N 3.912 124.299 120.400 -0.023 0.000 2.348 44 D HA 0.100 4.620 4.640 -0.199 0.000 0.259 44 D C 0.971 177.291 176.300 0.034 0.000 1.296 44 D CA 0.224 54.229 54.000 0.008 0.000 0.931 44 D CB 1.701 42.550 40.800 0.082 0.000 1.067 44 D HN 0.287 nan 8.370 nan 0.000 0.503 45 V N 4.538 124.436 119.914 -0.026 0.000 2.427 45 V HA -0.214 3.786 4.120 -0.199 0.000 0.248 45 V C 2.417 178.529 176.094 0.031 0.000 1.051 45 V CA 1.865 64.151 62.300 -0.023 0.000 1.048 45 V CB -0.605 31.181 31.823 -0.063 0.000 0.666 45 V HN 0.667 nan 8.190 nan 0.000 0.456 46 A N 0.108 122.944 122.820 0.026 0.000 1.858 46 A HA -0.260 3.940 4.320 -0.199 0.000 0.216 46 A C 2.301 179.908 177.584 0.038 0.000 1.190 46 A CA 2.140 54.195 52.037 0.029 0.000 0.617 46 A CB -0.498 18.520 19.000 0.029 0.000 0.827 46 A HN 0.510 nan 8.150 nan 0.000 0.443 47 K N -1.645 118.807 120.400 0.087 0.000 2.063 47 K HA -0.156 4.045 4.320 -0.199 0.000 0.208 47 K C 1.801 178.356 176.600 -0.075 0.000 1.048 47 K CA 1.687 58.064 56.287 0.150 0.000 0.928 47 K CB -0.372 32.335 32.500 0.344 0.000 0.713 47 K HN 0.502 nan 8.250 nan 0.000 0.442 48 F N 1.826 121.552 119.950 -0.374 0.000 2.046 48 F HA -0.231 4.178 4.527 -0.197 0.000 0.297 48 F C 2.053 177.485 175.800 -0.614 0.000 1.123 48 F CA 1.794 59.265 58.000 -0.882 0.000 1.199 48 F CB -0.435 38.288 39.000 -0.462 0.000 0.972 48 F HN -0.086 nan 8.300 nan 0.000 0.474 49 T N -0.911 113.583 114.554 -0.100 0.000 3.113 49 T HA -0.054 4.176 4.350 -0.199 0.000 0.263 49 T C 1.258 175.865 174.700 -0.154 0.000 1.143 49 T CA 1.092 63.132 62.100 -0.100 0.000 1.090 49 T CB -0.307 68.581 68.868 0.032 0.000 0.922 49 T HN 0.120 nan 8.240 nan 0.000 0.521 50 S N 0.808 116.406 115.700 -0.169 0.000 2.537 50 S HA 0.236 4.587 4.470 -0.199 0.000 0.246 50 S C 1.723 176.267 174.600 -0.094 0.000 1.036 50 S CA -0.373 57.771 58.200 -0.094 0.000 1.041 50 S CB 0.191 63.377 63.200 -0.024 0.000 0.799 50 S HN 0.413 nan 8.310 nan 0.000 0.456 51 S N 2.895 118.463 115.700 -0.220 0.000 2.343 51 S HA 0.023 4.374 4.470 -0.199 0.000 0.219 51 S C -0.528 174.072 174.600 0.000 0.000 1.033 51 S CA 0.993 59.129 58.200 -0.106 0.000 1.014 51 S CB -0.853 62.166 63.200 -0.301 0.000 0.915 51 S HN 0.504 nan 8.310 nan 0.000 0.435 52 P HA 0.590 nan 4.420 nan 0.000 0.341 52 P C 0.872 178.107 177.300 -0.107 0.000 1.297 52 P CA 0.474 63.519 63.100 -0.092 0.000 0.761 52 P CB -0.419 31.250 31.700 -0.052 0.000 1.574 53 G N -1.902 106.841 108.800 -0.094 0.000 2.205 53 G HA2 -0.180 3.661 3.960 -0.199 0.000 0.261 53 G HA3 -0.180 3.661 3.960 -0.199 0.000 0.261 53 G C -0.239 174.590 174.900 -0.118 0.000 0.980 53 G CA 0.236 45.287 45.100 -0.081 0.000 0.632 53 G HN 0.446 nan 8.290 nan 0.000 0.533 54 L N 0.906 121.999 121.223 -0.216 0.000 2.329 54 L HA 0.758 4.979 4.340 -0.199 0.000 0.279 54 L C 0.398 177.179 176.870 -0.148 0.000 1.014 54 L CA -0.584 54.078 54.840 -0.297 0.000 0.814 54 L CB 2.010 43.550 42.059 -0.865 0.000 1.257 54 L HN 0.195 nan 8.230 nan 0.000 0.424 55 S N 0.109 115.825 115.700 0.026 0.000 2.689 55 S HA 0.352 4.703 4.470 -0.199 0.000 0.306 55 S C 0.910 175.615 174.600 0.175 0.000 1.104 55 S CA -0.438 57.806 58.200 0.074 0.000 0.973 55 S CB 1.861 65.088 63.200 0.044 0.000 1.121 55 S HN 0.663 nan 8.310 nan 0.000 0.523 56 T N 1.837 116.447 114.554 0.093 0.000 2.881 56 T HA -0.056 4.174 4.350 -0.199 0.000 0.270 56 T C 1.477 176.194 174.700 0.028 0.000 1.068 56 T CA 1.611 63.741 62.100 0.050 0.000 1.131 56 T CB -0.355 68.521 68.868 0.013 0.000 0.871 56 T HN 0.683 nan 8.240 nan 0.000 0.479 57 E N 1.233 121.457 120.200 0.040 0.000 2.204 57 E HA -0.113 4.118 4.350 -0.199 0.000 0.195 57 E C 1.535 178.163 176.600 0.047 0.000 0.990 57 E CA 1.001 57.420 56.400 0.031 0.000 0.821 57 E CB -0.215 29.502 29.700 0.027 0.000 0.750 57 E HN 0.524 nan 8.360 nan 0.000 0.477 58 D N -0.762 119.696 120.400 0.097 0.000 2.144 58 D HA -0.113 4.408 4.640 -0.199 0.000 0.200 58 D C 1.646 177.970 176.300 0.041 0.000 0.978 58 D CA 0.933 55.014 54.000 0.135 0.000 0.833 58 D CB 0.050 41.041 40.800 0.318 0.000 0.961 58 D HN 0.198 nan 8.370 nan 0.000 0.470 59 L N 0.514 121.699 121.223 -0.063 0.000 2.109 59 L HA -0.083 4.137 4.340 -0.199 0.000 0.207 59 L C 2.204 179.021 176.870 -0.088 0.000 1.086 59 L CA 0.922 55.646 54.840 -0.192 0.000 0.760 59 L CB -0.298 41.580 42.059 -0.302 0.000 0.910 59 L HN -0.007 nan 8.230 nan 0.000 0.437 60 K N -0.035 120.338 120.400 -0.046 0.000 2.057 60 K HA -0.172 4.028 4.320 -0.199 0.000 0.206 60 K C 2.198 178.798 176.600 -0.001 0.000 1.050 60 K CA 0.901 57.172 56.287 -0.026 0.000 0.935 60 K CB -0.236 32.253 32.500 -0.018 0.000 0.715 60 K HN 0.221 nan 8.250 nan 0.000 0.439 61 R N 1.898 122.408 120.500 0.016 0.000 2.080 61 R HA -0.203 4.017 4.340 -0.199 0.000 0.236 61 R C 2.201 178.530 176.300 0.048 0.000 1.137 61 R CA 1.922 58.043 56.100 0.036 0.000 0.943 61 R CB -0.147 30.181 30.300 0.048 0.000 0.846 61 R HN 0.290 nan 8.270 nan 0.000 0.431 62 E N -0.213 120.013 120.200 0.044 0.000 2.051 62 E HA -0.199 4.031 4.350 -0.199 0.000 0.192 62 E C 1.817 178.457 176.600 0.067 0.000 0.991 62 E CA 1.332 57.773 56.400 0.067 0.000 0.799 62 E CB -0.169 29.563 29.700 0.053 0.000 0.748 62 E HN 0.471 nan 8.360 nan 0.000 0.449 63 A N 0.642 123.478 122.820 0.026 0.000 1.902 63 A HA -0.200 4.001 4.320 -0.199 0.000 0.217 63 A C 2.362 179.975 177.584 0.047 0.000 1.181 63 A CA 1.992 54.038 52.037 0.015 0.000 0.623 63 A CB -0.911 18.070 19.000 -0.032 0.000 0.818 63 A HN 0.380 nan 8.150 nan 0.000 0.443 64 S N -0.422 115.307 115.700 0.048 0.000 2.356 64 S HA -0.125 4.226 4.470 -0.199 0.000 0.223 64 S C 1.940 176.595 174.600 0.092 0.000 1.032 64 S CA 1.449 59.695 58.200 0.076 0.000 1.005 64 S CB -0.517 62.714 63.200 0.052 0.000 0.867 64 S HN 0.468 nan 8.310 nan 0.000 0.449 65 I N 0.956 121.569 120.570 0.073 0.000 2.179 65 I HA -0.216 3.835 4.170 -0.199 0.000 0.242 65 I C 2.589 178.727 176.117 0.034 0.000 1.088 65 I CA 1.120 62.455 61.300 0.059 0.000 1.357 65 I CB -0.483 37.567 38.000 0.084 0.000 1.051 65 I HN 0.418 nan 8.210 nan 0.000 0.409 66 C N -0.290 119.046 119.300 0.060 0.000 2.425 66 C HA -0.211 4.129 4.460 -0.199 0.000 0.277 66 C C 2.827 177.855 174.990 0.063 0.000 1.280 66 C CA 1.212 60.262 59.018 0.052 0.000 1.744 66 C CB -1.393 26.435 27.740 0.148 0.000 1.989 66 C HN 0.563 nan 8.230 nan 0.000 0.491 67 H N 1.372 120.434 119.070 -0.013 0.000 2.353 67 H HA -0.141 4.295 4.556 -0.200 0.000 0.300 67 H C 2.156 177.491 175.328 0.012 0.000 1.090 67 H CA 2.296 58.336 56.048 -0.013 0.000 1.327 67 H CB -0.420 29.334 29.762 -0.014 0.000 1.383 67 H HN 0.570 nan 8.280 nan 0.000 0.508 68 M N -0.314 119.224 119.600 -0.103 0.000 2.349 68 M HA 0.064 4.425 4.480 -0.199 0.000 0.266 68 M C -0.090 176.200 176.300 -0.016 0.000 1.076 68 M CA 1.067 56.291 55.300 -0.126 0.000 1.126 68 M CB 0.179 32.756 32.600 -0.037 0.000 1.392 68 M HN 0.028 nan 8.290 nan 0.000 0.440 69 L N 3.639 124.869 121.223 0.011 0.000 2.433 69 L HA 0.279 4.500 4.340 -0.199 0.000 0.284 69 L C -0.516 176.422 176.870 0.113 0.000 1.120 69 L CA -0.292 54.632 54.840 0.139 0.000 0.879 69 L CB -0.052 41.981 42.059 -0.045 0.000 1.232 69 L HN 0.152 nan 8.230 nan 0.000 0.454 70 K N 4.112 124.604 120.400 0.153 0.000 2.483 70 K HA 0.477 4.677 4.320 -0.199 0.000 0.256 70 K C -1.038 175.416 176.600 -0.243 0.000 0.961 70 K CA -0.471 55.800 56.287 -0.027 0.000 0.873 70 K CB 1.760 34.247 32.500 -0.021 0.000 1.107 70 K HN 0.466 nan 8.250 nan 0.000 0.432 71 H N 3.363 122.244 119.070 -0.315 0.000 3.085 71 H HA 0.180 4.617 4.556 -0.199 0.000 0.356 71 H C -2.103 173.093 175.328 -0.220 0.000 1.178 71 H CA -1.340 54.460 56.048 -0.414 0.000 1.214 71 H CB 2.673 32.116 29.762 -0.532 0.000 1.881 71 H HN 0.128 nan 8.280 nan 0.000 0.538 72 P HA -0.100 nan 4.420 nan 0.000 0.221 72 P C 0.502 177.558 177.300 -0.406 0.000 1.145 72 P CA 1.236 64.065 63.100 -0.452 0.000 0.795 72 P CB 0.329 31.681 31.700 -0.580 0.000 0.775 73 H N -1.093 118.090 119.070 0.188 0.000 2.469 73 H HA 0.393 4.830 4.556 -0.198 0.000 0.286 73 H C 0.508 175.950 175.328 0.190 0.000 1.106 73 H CA -0.271 55.898 56.048 0.201 0.000 1.055 73 H CB 0.417 30.301 29.762 0.203 0.000 1.618 73 H HN 0.209 nan 8.280 nan 0.000 0.559 74 I N 1.190 121.901 120.570 0.234 0.000 2.498 74 I HA 0.121 4.171 4.170 -0.199 0.000 0.290 74 I C 0.120 176.319 176.117 0.138 0.000 1.032 74 I CA -1.018 60.405 61.300 0.205 0.000 1.073 74 I CB 3.055 41.148 38.000 0.155 0.000 1.251 74 I HN -0.231 nan 8.210 nan 0.000 0.426 75 V N 5.641 125.651 119.914 0.159 0.000 2.475 75 V HA -0.065 3.935 4.120 -0.199 0.000 0.292 75 V C 0.658 176.890 176.094 0.229 0.000 1.003 75 V CA 0.275 62.664 62.300 0.149 0.000 1.120 75 V CB 0.111 31.985 31.823 0.085 0.000 0.937 75 V HN 0.731 nan 8.190 nan 0.000 0.476 76 E N 4.221 124.552 120.200 0.219 0.000 2.316 76 E HA 0.269 4.499 4.350 -0.199 0.000 0.275 76 E C -0.579 176.194 176.600 0.289 0.000 1.029 76 E CA -0.894 55.628 56.400 0.202 0.000 0.871 76 E CB 1.205 30.976 29.700 0.118 0.000 1.022 76 E HN 0.561 nan 8.360 nan 0.000 0.418 77 L N 5.935 127.251 121.223 0.154 0.000 2.319 77 L HA 0.061 4.282 4.340 -0.199 0.000 0.280 77 L C -0.026 176.804 176.870 -0.066 0.000 1.099 77 L CA -0.007 54.727 54.840 -0.176 0.000 0.828 77 L CB 0.909 42.795 42.059 -0.289 0.000 1.150 77 L HN 0.712 nan 8.230 nan 0.000 0.442 78 L N 3.634 124.801 121.223 -0.093 0.000 2.286 78 L HA 0.343 4.564 4.340 -0.199 0.000 0.203 78 L C 0.519 177.368 176.870 -0.035 0.000 1.068 78 L CA 0.796 55.628 54.840 -0.014 0.000 0.811 78 L CB -1.045 41.023 42.059 0.014 0.000 0.989 78 L HN 0.834 nan 8.230 nan 0.000 0.467 79 E N -1.298 118.846 120.200 -0.092 0.000 2.390 79 E HA 0.447 4.677 4.350 -0.199 0.000 0.280 79 E C -0.913 175.652 176.600 -0.058 0.000 0.992 79 E CA -0.736 55.635 56.400 -0.048 0.000 0.790 79 E CB 1.717 31.415 29.700 -0.003 0.000 1.248 79 E HN -0.031 nan 8.360 nan 0.000 0.447 80 T N -0.959 113.589 114.554 -0.010 0.000 2.887 80 T HA 0.544 4.774 4.350 -0.199 0.000 0.288 80 T C -1.387 173.417 174.700 0.174 0.000 1.021 80 T CA -0.689 61.429 62.100 0.029 0.000 1.000 80 T CB 1.131 69.972 68.868 -0.044 0.000 1.034 80 T HN 0.503 nan 8.240 nan 0.000 0.467 81 Y N 1.389 121.738 120.300 0.083 0.000 2.338 81 Y HA 0.545 4.990 4.550 -0.176 0.000 0.333 81 Y C -0.504 175.500 175.900 0.174 0.000 0.968 81 Y CA -0.786 57.396 58.100 0.137 0.000 1.123 81 Y CB 2.036 40.616 38.460 0.200 0.000 1.165 81 Y HN 0.848 nan 8.280 nan 0.000 0.452 82 S N 3.742 119.345 115.700 -0.161 0.000 2.461 82 S HA 0.609 4.959 4.470 -0.199 0.000 0.322 82 S C -0.637 173.868 174.600 -0.158 0.000 1.063 82 S CA -0.542 57.594 58.200 -0.106 0.000 1.120 82 S CB 0.915 64.038 63.200 -0.127 0.000 0.968 82 S HN 0.530 nan 8.310 nan 0.000 0.467 83 S N 2.699 118.423 115.700 0.039 0.000 2.547 83 S HA 0.535 4.885 4.470 -0.199 0.000 0.270 83 S C -0.745 173.958 174.600 0.172 0.000 1.150 83 S CA -0.532 57.732 58.200 0.106 0.000 0.850 83 S CB 0.690 64.060 63.200 0.283 0.000 1.118 83 S HN 0.818 nan 8.310 nan 0.000 0.461 84 D N 2.171 122.647 120.400 0.127 0.000 4.352 84 D HA -0.195 4.326 4.640 -0.199 0.000 0.135 84 D C 0.796 177.127 176.300 0.051 0.000 0.758 84 D CA 1.658 55.721 54.000 0.105 0.000 1.133 84 D CB -1.548 39.347 40.800 0.157 0.000 0.571 84 D HN 1.014 nan 8.370 nan 0.000 0.555 85 G N -0.512 108.308 108.800 0.033 0.000 3.839 85 G HA2 0.451 4.291 3.960 -0.199 0.000 0.286 85 G HA3 0.451 4.291 3.960 -0.199 0.000 0.286 85 G C 0.199 175.069 174.900 -0.049 0.000 1.005 85 G CA -0.103 44.996 45.100 -0.002 0.000 0.824 85 G HN 0.098 nan 8.290 nan 0.000 0.489 86 M N 0.771 120.325 119.600 -0.077 0.000 2.508 86 M HA 0.512 4.873 4.480 -0.199 0.000 0.327 86 M C -0.990 175.152 176.300 -0.265 0.000 1.160 86 M CA -1.069 54.076 55.300 -0.259 0.000 0.980 86 M CB 2.063 34.331 32.600 -0.553 0.000 1.693 86 M HN -0.123 nan 8.290 nan 0.000 0.452 87 L N 2.888 123.908 121.223 -0.339 0.000 2.305 87 L HA 0.467 4.688 4.340 -0.199 0.000 0.284 87 L C -1.673 174.974 176.870 -0.371 0.000 1.013 87 L CA -0.561 54.136 54.840 -0.239 0.000 0.819 87 L CB 0.975 42.922 42.059 -0.187 0.000 1.227 87 L HN 0.585 nan 8.230 nan 0.000 0.417 88 Y N 4.921 125.146 120.300 -0.124 0.000 2.331 88 Y HA 0.456 4.895 4.550 -0.185 0.000 0.338 88 Y C 0.032 175.833 175.900 -0.165 0.000 0.976 88 Y CA -0.548 57.402 58.100 -0.249 0.000 1.137 88 Y CB 1.692 39.853 38.460 -0.498 0.000 1.172 88 Y HN 0.454 nan 8.280 nan 0.000 0.478 89 M N 4.279 123.858 119.600 -0.034 0.000 2.078 89 M HA 0.395 4.755 4.480 -0.199 0.000 0.320 89 M C -1.270 174.918 176.300 -0.188 0.000 0.969 89 M CA -0.691 54.521 55.300 -0.147 0.000 0.929 89 M CB 1.334 33.849 32.600 -0.141 0.000 1.504 89 M HN 0.291 nan 8.290 nan 0.000 0.419 90 V N 4.698 124.478 119.914 -0.223 0.000 2.368 90 V HA 0.377 4.377 4.120 -0.199 0.000 0.266 90 V C -0.446 175.538 176.094 -0.183 0.000 1.045 90 V CA -0.145 62.071 62.300 -0.140 0.000 0.899 90 V CB -0.191 31.507 31.823 -0.208 0.000 1.006 90 V HN 0.567 nan 8.190 nan 0.000 0.470 91 F N 2.459 122.487 119.950 0.131 0.000 2.483 91 F HA 0.446 4.853 4.527 -0.200 0.000 0.329 91 F C 0.939 176.917 175.800 0.298 0.000 1.064 91 F CA -1.041 57.065 58.000 0.176 0.000 0.986 91 F CB 1.030 40.117 39.000 0.146 0.000 1.218 91 F HN 0.615 nan 8.300 nan 0.000 0.484 92 E N 1.036 121.518 120.200 0.470 0.000 2.437 92 E HA -0.027 4.203 4.350 -0.199 0.000 0.263 92 E C -1.184 175.622 176.600 0.343 0.000 1.030 92 E CA -0.300 56.328 56.400 0.379 0.000 0.934 92 E CB 0.547 30.385 29.700 0.231 0.000 0.943 92 E HN 0.460 nan 8.360 nan 0.000 0.444 93 F N 3.910 123.920 119.950 0.099 0.000 2.411 93 F HA 0.250 4.666 4.527 -0.185 0.000 0.355 93 F C -0.415 175.391 175.800 0.011 0.000 1.117 93 F CA -1.162 56.868 58.000 0.050 0.000 1.139 93 F CB 0.909 39.901 39.000 -0.013 0.000 1.120 93 F HN 0.385 nan 8.300 nan 0.000 0.493 94 M N 5.369 124.604 119.600 -0.609 0.000 2.105 94 M HA 0.093 4.454 4.480 -0.199 0.000 0.350 94 M C -0.144 175.524 176.300 -1.054 0.000 1.308 94 M CA -0.146 54.807 55.300 -0.579 0.000 1.108 94 M CB 0.408 32.801 32.600 -0.344 0.000 1.622 94 M HN 0.520 nan 8.290 nan 0.000 0.468 95 D N 2.994 122.968 120.400 -0.710 0.000 2.994 95 D HA 0.461 4.982 4.640 -0.199 0.000 0.240 95 D C 0.059 176.195 176.300 -0.273 0.000 1.195 95 D CA 0.362 54.061 54.000 -0.503 0.000 0.957 95 D CB -0.001 40.745 40.800 -0.090 0.000 1.105 95 D HN 0.824 nan 8.370 nan 0.000 0.477 96 G N -0.758 107.855 108.800 -0.312 0.000 2.601 96 G HA2 0.593 4.434 3.960 -0.199 0.000 0.291 96 G HA3 0.593 4.434 3.960 -0.199 0.000 0.291 96 G C -1.095 173.702 174.900 -0.171 0.000 1.456 96 G CA -0.217 44.773 45.100 -0.184 0.000 0.804 96 G HN 0.285 nan 8.290 nan 0.000 0.499 97 A N -0.339 122.418 122.820 -0.106 0.000 2.336 97 A HA 0.771 4.971 4.320 -0.199 0.000 0.291 97 A C 0.382 177.947 177.584 -0.033 0.000 1.266 97 A CA 0.271 52.271 52.037 -0.062 0.000 0.891 97 A CB 0.310 19.290 19.000 -0.033 0.000 1.366 97 A HN 1.113 nan 8.150 nan 0.000 0.507 98 D N -1.366 119.080 120.400 0.076 0.000 2.360 98 D HA 0.134 4.654 4.640 -0.199 0.000 0.242 98 D C 0.881 177.162 176.300 -0.033 0.000 1.184 98 D CA -0.515 53.480 54.000 -0.007 0.000 0.930 98 D CB 0.312 41.104 40.800 -0.013 0.000 1.161 98 D HN 0.213 nan 8.370 nan 0.000 0.447 99 L N 1.298 122.435 121.223 -0.142 0.000 2.013 99 L HA -0.186 4.034 4.340 -0.199 0.000 0.212 99 L C 1.981 178.763 176.870 -0.147 0.000 1.073 99 L CA 1.654 56.361 54.840 -0.222 0.000 0.753 99 L CB -0.643 41.257 42.059 -0.265 0.000 0.890 99 L HN 0.761 nan 8.230 nan 0.000 0.432 100 C N -1.369 117.853 119.300 -0.130 0.000 2.440 100 C HA -0.111 4.229 4.460 -0.199 0.000 0.278 100 C C 2.501 177.405 174.990 -0.142 0.000 1.295 100 C CA 0.220 59.150 59.018 -0.146 0.000 1.738 100 C CB -1.252 26.443 27.740 -0.075 0.000 1.987 100 C HN 0.518 nan 8.230 nan 0.000 0.492 101 F N 1.402 121.341 119.950 -0.018 0.000 2.102 101 F HA -0.095 4.313 4.527 -0.198 0.000 0.298 101 F C 2.531 178.297 175.800 -0.056 0.000 1.105 101 F CA 1.365 59.347 58.000 -0.030 0.000 1.239 101 F CB -0.786 38.192 39.000 -0.037 0.000 0.991 101 F HN 0.226 nan 8.300 nan 0.000 0.474 102 E N 0.243 120.505 120.200 0.104 0.000 2.106 102 E HA -0.158 4.073 4.350 -0.199 0.000 0.192 102 E C 2.504 179.094 176.600 -0.017 0.000 0.984 102 E CA 0.941 57.351 56.400 0.016 0.000 0.806 102 E CB -0.530 29.143 29.700 -0.045 0.000 0.750 102 E HN 0.416 nan 8.360 nan 0.000 0.458 103 I N 0.650 121.177 120.570 -0.072 0.000 2.163 103 I HA -0.279 3.771 4.170 -0.199 0.000 0.243 103 I C 2.404 178.447 176.117 -0.124 0.000 1.085 103 I CA 0.954 62.151 61.300 -0.173 0.000 1.347 103 I CB -0.244 37.478 38.000 -0.462 0.000 1.044 103 I HN -0.056 nan 8.210 nan 0.000 0.408 104 V N 0.549 120.418 119.914 -0.074 0.000 2.307 104 V HA -0.264 3.737 4.120 -0.199 0.000 0.245 104 V C 2.372 178.492 176.094 0.044 0.000 1.045 104 V CA 1.732 64.028 62.300 -0.007 0.000 1.024 104 V CB -0.726 31.111 31.823 0.023 0.000 0.651 104 V HN 0.366 nan 8.190 nan 0.000 0.449 105 K N 0.017 120.448 120.400 0.052 0.000 2.074 105 K HA -0.210 3.991 4.320 -0.199 0.000 0.209 105 K C 2.393 179.034 176.600 0.069 0.000 1.048 105 K CA 1.784 58.105 56.287 0.056 0.000 0.926 105 K CB -0.250 32.275 32.500 0.041 0.000 0.713 105 K HN 0.395 nan 8.250 nan 0.000 0.444 106 R N -0.008 120.523 120.500 0.052 0.000 2.093 106 R HA 0.023 4.244 4.340 -0.199 0.000 0.224 106 R C 2.358 178.803 176.300 0.240 0.000 1.101 106 R CA 0.888 57.032 56.100 0.073 0.000 0.979 106 R CB -0.185 30.066 30.300 -0.082 0.000 0.877 106 R HN 0.169 nan 8.270 nan 0.000 0.441 107 A N 1.477 124.410 122.820 0.189 0.000 1.902 107 A HA -0.191 4.010 4.320 -0.199 0.000 0.217 107 A C 1.406 179.088 177.584 0.165 0.000 1.181 107 A CA 1.782 53.957 52.037 0.230 0.000 0.623 107 A CB -0.349 18.798 19.000 0.245 0.000 0.818 107 A HN 0.133 nan 8.150 nan 0.000 0.443 108 D N -0.050 120.427 120.400 0.129 0.000 2.219 108 D HA 0.013 4.533 4.640 -0.199 0.000 0.205 108 D C 1.881 178.241 176.300 0.100 0.000 0.970 108 D CA 1.266 55.323 54.000 0.095 0.000 0.851 108 D CB -0.250 40.596 40.800 0.076 0.000 0.943 108 D HN 0.443 nan 8.370 nan 0.000 0.488 109 A N -0.523 122.395 122.820 0.164 0.000 2.238 109 A HA 0.405 4.606 4.320 -0.199 0.000 0.208 109 A C 1.734 179.402 177.584 0.140 0.000 1.177 109 A CA 1.101 53.260 52.037 0.203 0.000 0.804 109 A CB -0.088 19.111 19.000 0.332 0.000 0.823 109 A HN 0.251 nan 8.150 nan 0.000 0.482 110 G N -2.292 106.559 108.800 0.085 0.000 2.163 110 G HA2 -0.193 3.648 3.960 -0.199 0.000 0.213 110 G HA3 -0.193 3.648 3.960 -0.199 0.000 0.213 110 G C -0.094 174.683 174.900 -0.206 0.000 0.991 110 G CA -0.128 44.908 45.100 -0.107 0.000 0.653 110 G HN 0.276 nan 8.290 nan 0.000 0.518 111 F N 0.705 120.642 119.950 -0.022 0.000 2.384 111 F HA 0.569 4.977 4.527 -0.198 0.000 0.338 111 F C 1.166 176.966 175.800 -0.000 0.000 1.103 111 F CA -0.770 57.230 58.000 0.000 0.000 1.157 111 F CB 1.503 40.534 39.000 0.051 0.000 1.167 111 F HN -0.048 nan 8.300 nan 0.000 0.529 112 V N 3.776 123.786 119.914 0.159 0.000 2.585 112 V HA -0.125 3.875 4.120 -0.199 0.000 0.296 112 V C -0.593 175.742 176.094 0.401 0.000 1.035 112 V CA -0.065 62.353 62.300 0.196 0.000 1.084 112 V CB -0.025 31.863 31.823 0.107 0.000 0.953 112 V HN 0.622 nan 8.190 nan 0.000 0.483 113 Y N 5.842 126.432 120.300 0.483 0.000 2.356 113 Y HA 0.568 4.998 4.550 -0.199 0.000 0.334 113 Y C 0.423 176.366 175.900 0.071 0.000 0.958 113 Y CA -0.275 57.937 58.100 0.187 0.000 1.196 113 Y CB 1.138 39.669 38.460 0.118 0.000 1.137 113 Y HN 0.783 nan 8.280 nan 0.000 0.485 114 S N 2.332 117.739 115.700 -0.488 0.000 2.745 114 S HA 0.385 4.736 4.470 -0.199 0.000 0.306 114 S C 0.513 174.826 174.600 -0.479 0.000 1.137 114 S CA -0.828 57.152 58.200 -0.367 0.000 0.900 114 S CB 1.705 64.826 63.200 -0.132 0.000 1.176 114 S HN 0.785 nan 8.310 nan 0.000 0.520 115 E N 0.383 120.469 120.200 -0.190 0.000 2.118 115 E HA -0.134 4.097 4.350 -0.199 0.000 0.195 115 E C 2.228 178.724 176.600 -0.174 0.000 0.992 115 E CA 1.264 57.655 56.400 -0.016 0.000 0.804 115 E CB -0.448 29.403 29.700 0.253 0.000 0.741 115 E HN 0.720 nan 8.360 nan 0.000 0.458 116 A N 0.799 123.495 122.820 -0.207 0.000 1.933 116 A HA -0.161 4.039 4.320 -0.199 0.000 0.218 116 A C 2.469 179.875 177.584 -0.296 0.000 1.175 116 A CA 1.223 53.091 52.037 -0.280 0.000 0.628 116 A CB -0.595 18.294 19.000 -0.184 0.000 0.814 116 A HN 0.117 nan 8.150 nan 0.000 0.444 117 V N -0.177 119.566 119.914 -0.285 0.000 2.261 117 V HA -0.248 3.753 4.120 -0.199 0.000 0.246 117 V C 3.077 178.953 176.094 -0.364 0.000 1.047 117 V CA 2.001 64.100 62.300 -0.335 0.000 1.015 117 V CB -1.355 30.330 31.823 -0.230 0.000 0.642 117 V HN 0.614 nan 8.190 nan 0.000 0.446 118 A N -0.457 122.237 122.820 -0.209 0.000 1.908 118 A HA -0.266 3.934 4.320 -0.199 0.000 0.218 118 A C 2.579 180.168 177.584 0.008 0.000 1.181 118 A CA 2.406 54.484 52.037 0.069 0.000 0.627 118 A CB -0.878 18.230 19.000 0.179 0.000 0.818 118 A HN 0.510 nan 8.150 nan 0.000 0.445 119 S N -1.358 114.127 115.700 -0.359 0.000 2.368 119 S HA -0.264 4.086 4.470 -0.199 0.000 0.225 119 S C 1.991 176.434 174.600 -0.262 0.000 1.030 119 S CA 1.709 59.471 58.200 -0.731 0.000 0.999 119 S CB -0.655 61.657 63.200 -1.480 0.000 0.844 119 S HN 0.780 nan 8.310 nan 0.000 0.459 120 H N -1.287 117.580 119.070 -0.338 0.000 2.353 120 H HA -0.109 4.327 4.556 -0.199 0.000 0.300 120 H C 1.936 177.220 175.328 -0.074 0.000 1.090 120 H CA 1.888 57.800 56.048 -0.227 0.000 1.327 120 H CB -0.265 29.333 29.762 -0.273 0.000 1.383 120 H HN 0.628 nan 8.280 nan 0.000 0.508 121 Y N -0.556 119.686 120.300 -0.097 0.000 2.145 121 Y HA -0.279 4.152 4.550 -0.199 0.000 0.286 121 Y C 2.905 178.744 175.900 -0.101 0.000 1.145 121 Y CA 0.571 58.592 58.100 -0.132 0.000 1.148 121 Y CB -0.066 38.372 38.460 -0.036 0.000 0.981 121 Y HN 0.283 nan 8.280 nan 0.000 0.507 122 M N 0.739 120.421 119.600 0.136 0.000 2.117 122 M HA -0.191 4.169 4.480 -0.199 0.000 0.262 122 M C 2.103 178.416 176.300 0.022 0.000 1.065 122 M CA 1.565 56.920 55.300 0.093 0.000 1.114 122 M CB -0.578 32.132 32.600 0.182 0.000 1.361 122 M HN 0.015 nan 8.290 nan 0.000 0.408 123 R N -0.520 119.982 120.500 0.003 0.000 2.096 123 R HA -0.220 4.000 4.340 -0.199 0.000 0.240 123 R C 2.177 178.420 176.300 -0.094 0.000 1.139 123 R CA 2.300 58.389 56.100 -0.019 0.000 0.952 123 R CB -0.284 30.022 30.300 0.010 0.000 0.854 123 R HN 0.596 nan 8.270 nan 0.000 0.436 124 Q N -0.073 119.616 119.800 -0.185 0.000 2.084 124 Q HA -0.155 4.066 4.340 -0.199 0.000 0.202 124 Q C 2.222 178.059 176.000 -0.272 0.000 0.978 124 Q CA 1.722 57.261 55.803 -0.440 0.000 0.844 124 Q CB -0.110 28.275 28.738 -0.589 0.000 0.898 124 Q HN 0.432 nan 8.270 nan 0.000 0.426 125 I N 0.556 121.041 120.570 -0.142 0.000 2.179 125 I HA -0.299 3.751 4.170 -0.199 0.000 0.242 125 I C 2.128 178.186 176.117 -0.098 0.000 1.088 125 I CA 1.146 62.390 61.300 -0.093 0.000 1.357 125 I CB -0.249 37.705 38.000 -0.076 0.000 1.051 125 I HN 0.194 nan 8.210 nan 0.000 0.409 126 L N 0.215 121.383 121.223 -0.091 0.000 2.141 126 L HA -0.185 4.035 4.340 -0.199 0.000 0.209 126 L C 2.473 179.268 176.870 -0.125 0.000 1.094 126 L CA 1.263 56.037 54.840 -0.109 0.000 0.763 126 L CB -0.522 41.496 42.059 -0.068 0.000 0.908 126 L HN 0.244 nan 8.230 nan 0.000 0.437 127 E N 0.129 120.277 120.200 -0.087 0.000 2.058 127 E HA -0.247 3.983 4.350 -0.199 0.000 0.194 127 E C 2.329 178.848 176.600 -0.135 0.000 0.997 127 E CA 1.236 57.618 56.400 -0.030 0.000 0.801 127 E CB -0.170 29.573 29.700 0.072 0.000 0.746 127 E HN 0.516 nan 8.360 nan 0.000 0.450 128 A N 1.070 123.806 122.820 -0.140 0.000 1.877 128 A HA -0.174 4.027 4.320 -0.199 0.000 0.216 128 A C 2.186 179.691 177.584 -0.132 0.000 1.186 128 A CA 1.164 53.067 52.037 -0.223 0.000 0.620 128 A CB -0.685 18.337 19.000 0.037 0.000 0.822 128 A HN 0.147 nan 8.150 nan 0.000 0.443 129 L N -1.072 120.062 121.223 -0.149 0.000 2.141 129 L HA -0.158 4.062 4.340 -0.199 0.000 0.209 129 L C 2.733 179.349 176.870 -0.422 0.000 1.094 129 L CA 1.524 56.195 54.840 -0.281 0.000 0.763 129 L CB -0.439 41.398 42.059 -0.369 0.000 0.908 129 L HN 0.506 nan 8.230 nan 0.000 0.437 130 R N -0.335 119.968 120.500 -0.327 0.000 2.083 130 R HA -0.274 3.947 4.340 -0.199 0.000 0.237 130 R C 2.488 178.745 176.300 -0.071 0.000 1.137 130 R CA 2.053 57.956 56.100 -0.330 0.000 0.951 130 R CB -0.556 29.600 30.300 -0.240 0.000 0.851 130 R HN 0.310 nan 8.270 nan 0.000 0.434 131 Y N 0.660 120.865 120.300 -0.159 0.000 2.145 131 Y HA -0.253 4.178 4.550 -0.199 0.000 0.286 131 Y C 2.309 178.221 175.900 0.018 0.000 1.145 131 Y CA 1.581 59.644 58.100 -0.061 0.000 1.148 131 Y CB -0.635 37.693 38.460 -0.219 0.000 0.981 131 Y HN 0.176 nan 8.280 nan 0.000 0.507 132 C N 0.297 119.581 119.300 -0.026 0.000 2.393 132 C HA -0.255 4.086 4.460 -0.199 0.000 0.276 132 C C 2.528 177.597 174.990 0.131 0.000 1.215 132 C CA 1.707 60.742 59.018 0.028 0.000 1.743 132 C CB -1.576 26.305 27.740 0.236 0.000 2.044 132 C HN 0.643 nan 8.230 nan 0.000 0.464 133 H N 0.478 119.557 119.070 0.016 0.000 2.423 133 H HA -0.048 4.389 4.556 -0.199 0.000 0.297 133 H C 1.784 177.180 175.328 0.113 0.000 1.075 133 H CA 1.339 57.433 56.048 0.076 0.000 1.342 133 H CB -0.724 29.092 29.762 0.090 0.000 1.395 133 H HN 0.476 nan 8.280 nan 0.000 0.530 134 D N 0.261 120.795 120.400 0.223 0.000 2.182 134 D HA -0.112 4.409 4.640 -0.199 0.000 0.201 134 D C 0.894 177.213 176.300 0.031 0.000 0.986 134 D CA 1.021 55.114 54.000 0.155 0.000 0.847 134 D CB -0.302 40.571 40.800 0.122 0.000 0.942 134 D HN 0.424 nan 8.370 nan 0.000 0.467 135 N N 0.396 119.065 118.700 -0.052 0.000 2.268 135 N HA 0.040 4.660 4.740 -0.199 0.000 0.204 135 N C -0.463 175.041 175.510 -0.010 0.000 1.124 135 N CA -0.140 52.863 53.050 -0.079 0.000 0.838 135 N CB 0.258 38.619 38.487 -0.210 0.000 0.994 135 N HN -0.059 nan 8.380 nan 0.000 0.489 136 N N 0.363 119.083 118.700 0.034 0.000 2.725 136 N HA -0.198 4.422 4.740 -0.199 0.000 0.249 136 N C -1.005 174.530 175.510 0.041 0.000 1.103 136 N CA 0.838 53.906 53.050 0.029 0.000 0.707 136 N CB -1.170 37.323 38.487 0.011 0.000 1.043 136 N HN 0.407 nan 8.380 nan 0.000 0.553 137 I N 1.377 122.000 120.570 0.089 0.000 2.354 137 I HA 0.409 4.459 4.170 -0.199 0.000 0.292 137 I C 0.847 177.107 176.117 0.238 0.000 0.989 137 I CA -0.965 60.418 61.300 0.139 0.000 1.188 137 I CB 1.234 39.315 38.000 0.134 0.000 1.342 137 I HN 0.035 nan 8.210 nan 0.000 0.457 138 I N 2.493 123.186 120.570 0.205 0.000 2.493 138 I HA 0.382 4.432 4.170 -0.199 0.000 0.298 138 I C 0.812 177.091 176.117 0.271 0.000 0.998 138 I CA -0.494 60.966 61.300 0.266 0.000 1.137 138 I CB 1.790 39.897 38.000 0.179 0.000 1.310 138 I HN 0.611 nan 8.210 nan 0.000 0.445 139 H N 6.056 125.220 119.070 0.156 0.000 2.355 139 H HA 0.117 4.553 4.556 -0.200 0.000 0.303 139 H C 0.806 176.135 175.328 0.002 0.000 1.061 139 H CA 1.802 57.844 56.048 -0.011 0.000 1.368 139 H CB 0.422 30.058 29.762 -0.211 0.000 1.412 139 H HN 0.842 nan 8.280 nan 0.000 0.523 140 R N -0.616 120.042 120.500 0.263 0.000 3.840 140 R HA -0.179 4.042 4.340 -0.199 0.000 0.464 140 R C -0.409 176.000 176.300 0.182 0.000 0.986 140 R CA 1.247 57.454 56.100 0.178 0.000 1.305 140 R CB -1.711 28.677 30.300 0.146 0.000 1.950 140 R HN 0.346 nan 8.270 nan 0.000 0.526 141 D N 0.312 120.925 120.400 0.355 0.000 2.865 141 D HA 0.171 4.691 4.640 -0.199 0.000 0.347 141 D C -0.666 175.689 176.300 0.092 0.000 1.498 141 D CA -0.131 54.000 54.000 0.218 0.000 0.787 141 D CB 0.813 41.711 40.800 0.163 0.000 1.190 141 D HN -0.010 nan 8.370 nan 0.000 0.445 142 V N 2.559 122.426 119.914 -0.079 0.000 2.529 142 V HA 0.239 4.239 4.120 -0.199 0.000 0.292 142 V C 0.477 176.422 176.094 -0.248 0.000 1.028 142 V CA 0.624 62.731 62.300 -0.322 0.000 1.074 142 V CB 0.417 32.078 31.823 -0.270 0.000 0.958 142 V HN 0.309 nan 8.190 nan 0.000 0.481 143 K N 3.993 124.172 120.400 -0.367 0.000 2.642 143 K HA 0.446 4.647 4.320 -0.199 0.000 0.290 143 K C -2.957 173.426 176.600 -0.362 0.000 1.006 143 K CA -1.524 54.370 56.287 -0.656 0.000 0.869 143 K CB 1.342 33.143 32.500 -1.165 0.000 1.499 143 K HN 0.085 nan 8.250 nan 0.000 0.403 144 P HA -0.201 nan 4.420 nan 0.000 0.216 144 P C 1.026 178.285 177.300 -0.068 0.000 1.150 144 P CA 1.537 64.582 63.100 -0.092 0.000 0.843 144 P CB -0.104 31.634 31.700 0.063 0.000 0.787 145 H N -1.493 117.495 119.070 -0.138 0.000 2.489 145 H HA -0.099 4.337 4.556 -0.199 0.000 0.295 145 H C 1.121 176.406 175.328 -0.072 0.000 1.082 145 H CA 1.358 57.364 56.048 -0.071 0.000 1.295 145 H CB -0.563 29.167 29.762 -0.054 0.000 1.380 145 H HN 0.074 nan 8.280 nan 0.000 0.548 146 C N 0.370 119.617 119.300 -0.089 0.000 2.618 146 C HA 0.253 4.593 4.460 -0.199 0.000 0.264 146 C C 0.230 175.140 174.990 -0.133 0.000 1.334 146 C CA -0.266 58.691 59.018 -0.102 0.000 1.731 146 C CB -0.459 27.220 27.740 -0.101 0.000 1.852 146 C HN 0.223 nan 8.230 nan 0.000 0.566 147 V N 2.347 122.168 119.914 -0.154 0.000 2.350 147 V HA 0.440 4.441 4.120 -0.199 0.000 0.285 147 V C -0.362 175.630 176.094 -0.170 0.000 1.014 147 V CA -0.028 62.183 62.300 -0.148 0.000 0.831 147 V CB 1.179 32.909 31.823 -0.155 0.000 1.000 147 V HN 0.244 nan 8.190 nan 0.000 0.433 148 L N 5.201 126.329 121.223 -0.158 0.000 2.346 148 L HA 0.589 4.809 4.340 -0.199 0.000 0.274 148 L C -0.380 176.383 176.870 -0.179 0.000 1.007 148 L CA -0.698 54.039 54.840 -0.171 0.000 0.818 148 L CB 2.180 44.138 42.059 -0.169 0.000 1.284 148 L HN 0.400 nan 8.230 nan 0.000 0.424 149 L N 2.079 123.186 121.223 -0.193 0.000 2.367 149 L HA 0.191 4.412 4.340 -0.199 0.000 0.275 149 L C 1.308 178.085 176.870 -0.154 0.000 1.129 149 L CA 0.025 54.761 54.840 -0.174 0.000 0.839 149 L CB 1.517 43.477 42.059 -0.165 0.000 1.133 149 L HN 0.874 nan 8.230 nan 0.000 0.453 150 A N 2.611 125.362 122.820 -0.115 0.000 2.014 150 A HA 0.014 4.215 4.320 -0.199 0.000 0.218 150 A C 0.960 178.468 177.584 -0.128 0.000 1.163 150 A CA 1.324 53.290 52.037 -0.119 0.000 0.652 150 A CB -0.153 18.805 19.000 -0.070 0.000 0.808 150 A HN 0.780 nan 8.150 nan 0.000 0.449 151 S N -3.280 112.362 115.700 -0.097 0.000 2.703 151 S HA 0.472 4.822 4.470 -0.199 0.000 0.273 151 S C -0.283 174.281 174.600 -0.060 0.000 1.178 151 S CA -0.692 57.465 58.200 -0.073 0.000 0.838 151 S CB 0.654 63.830 63.200 -0.039 0.000 1.178 151 S HN -0.067 nan 8.310 nan 0.000 0.494 152 K N 0.707 121.085 120.400 -0.037 0.000 2.404 152 K HA 0.271 4.472 4.320 -0.199 0.000 0.194 152 K C -0.160 176.419 176.600 -0.035 0.000 1.023 152 K CA 0.172 56.438 56.287 -0.035 0.000 1.094 152 K CB -0.271 32.221 32.500 -0.013 0.000 0.841 152 K HN 0.546 nan 8.250 nan 0.000 0.523 153 E N 1.075 121.261 120.200 -0.023 0.000 2.437 153 E HA -0.037 4.194 4.350 -0.199 0.000 0.263 153 E C 0.695 177.269 176.600 -0.043 0.000 1.030 153 E CA 0.171 56.563 56.400 -0.015 0.000 0.934 153 E CB 0.302 30.004 29.700 0.004 0.000 0.943 153 E HN 0.192 nan 8.360 nan 0.000 0.444 154 N N 0.644 119.315 118.700 -0.049 0.000 2.149 154 N HA -0.171 4.449 4.740 -0.199 0.000 0.188 154 N C 1.124 176.621 175.510 -0.022 0.000 1.019 154 N CA 1.292 54.275 53.050 -0.112 0.000 0.857 154 N CB 0.021 38.489 38.487 -0.031 0.000 0.997 154 N HN 0.367 nan 8.380 nan 0.000 0.426 155 S N 0.056 115.775 115.700 0.032 0.000 2.618 155 S HA 0.462 4.812 4.470 -0.199 0.000 0.242 155 S C 0.366 175.017 174.600 0.086 0.000 0.972 155 S CA -0.879 57.370 58.200 0.081 0.000 1.004 155 S CB 0.005 63.257 63.200 0.085 0.000 0.778 155 S HN 0.294 nan 8.310 nan 0.000 0.459 156 A N 3.567 126.420 122.820 0.055 0.000 2.565 156 A HA 0.435 4.635 4.320 -0.199 0.000 0.237 156 A C -1.781 175.845 177.584 0.071 0.000 1.053 156 A CA -0.866 51.193 52.037 0.038 0.000 0.755 156 A CB -0.258 18.739 19.000 -0.005 0.000 0.980 156 A HN 0.512 nan 8.150 nan 0.000 0.506 157 P HA 0.288 nan 4.420 nan 0.000 0.276 157 P C -0.542 176.787 177.300 0.048 0.000 1.252 157 P CA -0.303 62.857 63.100 0.100 0.000 0.802 157 P CB 0.890 32.662 31.700 0.119 0.000 1.035 158 V N 2.151 122.103 119.914 0.063 0.000 2.472 158 V HA 0.273 4.273 4.120 -0.199 0.000 0.290 158 V C 0.451 176.611 176.094 0.109 0.000 1.037 158 V CA -0.338 61.939 62.300 -0.038 0.000 0.908 158 V CB 1.039 32.750 31.823 -0.187 0.000 0.985 158 V HN 0.477 nan 8.190 nan 0.000 0.454 159 K N 4.407 124.829 120.400 0.037 0.000 2.316 159 K HA 0.545 4.745 4.320 -0.199 0.000 0.251 159 K C -1.236 175.400 176.600 0.059 0.000 0.934 159 K CA -0.978 55.366 56.287 0.095 0.000 0.802 159 K CB 2.530 35.070 32.500 0.067 0.000 1.171 159 K HN 0.404 nan 8.250 nan 0.000 0.426 160 L N 1.911 123.212 121.223 0.130 0.000 2.319 160 L HA 0.408 4.629 4.340 -0.199 0.000 0.280 160 L C 0.103 177.149 176.870 0.294 0.000 1.099 160 L CA 0.687 55.610 54.840 0.138 0.000 0.828 160 L CB 0.848 42.998 42.059 0.151 0.000 1.150 160 L HN 0.819 nan 8.230 nan 0.000 0.442 161 G N 1.956 110.866 108.800 0.184 0.000 3.262 161 G HA2 0.516 4.356 3.960 -0.199 0.000 0.229 161 G HA3 0.516 4.356 3.960 -0.199 0.000 0.229 161 G C 0.233 175.260 174.900 0.213 0.000 1.280 161 G CA -0.427 44.821 45.100 0.247 0.000 0.951 161 G HN 1.318 nan 8.290 nan 0.000 0.589 162 G N -1.417 107.452 108.800 0.115 0.000 2.272 162 G HA2 -0.222 3.619 3.960 -0.199 0.000 0.280 162 G HA3 -0.222 3.619 3.960 -0.199 0.000 0.280 162 G C 0.274 175.106 174.900 -0.113 0.000 1.067 162 G CA 0.454 45.589 45.100 0.058 0.000 0.902 162 G HN 0.530 nan 8.290 nan 0.000 0.500 163 F N 0.758 120.647 119.950 -0.100 0.000 2.693 163 F HA 0.312 4.719 4.527 -0.199 0.000 0.303 163 F C 2.312 178.043 175.800 -0.116 0.000 1.143 163 F CA 0.555 58.423 58.000 -0.220 0.000 1.389 163 F CB 0.372 39.346 39.000 -0.043 0.000 1.060 163 F HN 0.274 nan 8.300 nan 0.000 0.535 164 G N -0.055 108.773 108.800 0.047 0.000 2.535 164 G HA2 -0.125 3.716 3.960 -0.199 0.000 0.218 164 G HA3 -0.125 3.716 3.960 -0.199 0.000 0.218 164 G C 1.265 176.214 174.900 0.081 0.000 1.122 164 G CA 1.364 46.518 45.100 0.091 0.000 0.769 164 G HN 0.371 nan 8.290 nan 0.000 0.549 165 V N -3.632 116.290 119.914 0.014 0.000 3.252 165 V HA 0.756 4.757 4.120 -0.199 0.000 0.320 165 V C 0.900 177.016 176.094 0.036 0.000 1.459 165 V CA -0.415 61.912 62.300 0.046 0.000 1.095 165 V CB -0.287 31.572 31.823 0.060 0.000 0.997 165 V HN 0.336 nan 8.190 nan 0.000 0.469 166 A N 0.952 123.780 122.820 0.014 0.000 2.466 166 A HA 0.699 4.899 4.320 -0.199 0.000 0.238 166 A C -0.434 177.220 177.584 0.117 0.000 1.074 166 A CA 0.191 52.277 52.037 0.083 0.000 0.774 166 A CB 0.542 19.680 19.000 0.231 0.000 1.015 166 A HN 0.790 nan 8.150 nan 0.000 0.498 167 I N -0.229 120.415 120.570 0.123 0.000 2.827 167 I HA 0.317 4.367 4.170 -0.199 0.000 0.298 167 I C -0.452 175.714 176.117 0.082 0.000 1.235 167 I CA -0.430 60.925 61.300 0.091 0.000 1.021 167 I CB 2.075 40.119 38.000 0.074 0.000 1.259 167 I HN 0.823 nan 8.210 nan 0.000 0.427 168 Q N 5.918 125.752 119.800 0.056 0.000 2.279 168 Q HA 0.519 4.740 4.340 -0.199 0.000 0.256 168 Q C -1.438 174.570 176.000 0.014 0.000 0.937 168 Q CA -0.553 55.274 55.803 0.039 0.000 0.933 168 Q CB 1.146 29.902 28.738 0.030 0.000 1.189 168 Q HN 0.601 nan 8.270 nan 0.000 0.417 169 L N 2.731 123.957 121.223 0.004 0.000 2.436 169 L HA 0.432 4.652 4.340 -0.199 0.000 0.265 169 L C 0.942 177.800 176.870 -0.019 0.000 1.168 169 L CA -0.347 54.480 54.840 -0.021 0.000 0.815 169 L CB 0.613 42.652 42.059 -0.033 0.000 1.109 169 L HN 0.790 nan 8.230 nan 0.000 0.462 170 G N 0.273 109.055 108.800 -0.030 0.000 2.531 170 G HA2 0.171 4.012 3.960 -0.199 0.000 0.281 170 G HA3 0.171 4.012 3.960 -0.199 0.000 0.281 170 G C 0.740 175.625 174.900 -0.024 0.000 1.382 170 G CA -0.278 44.807 45.100 -0.024 0.000 1.045 170 G HN 0.720 nan 8.290 nan 0.000 0.533 171 E N 0.132 120.319 120.200 -0.021 0.000 2.160 171 E HA -0.211 4.020 4.350 -0.199 0.000 0.195 171 E C 2.434 179.021 176.600 -0.022 0.000 0.991 171 E CA 1.671 58.060 56.400 -0.018 0.000 0.810 171 E CB -1.018 28.673 29.700 -0.015 0.000 0.742 171 E HN 0.429 nan 8.360 nan 0.000 0.466 172 S N 0.261 115.943 115.700 -0.030 0.000 2.474 172 S HA 0.091 4.441 4.470 -0.199 0.000 0.235 172 S C 1.807 176.386 174.600 -0.037 0.000 0.997 172 S CA 0.945 59.125 58.200 -0.033 0.000 0.949 172 S CB -0.563 62.611 63.200 -0.042 0.000 0.766 172 S HN 0.557 nan 8.310 nan 0.000 0.517 173 G N 0.566 109.342 108.800 -0.040 0.000 2.155 173 G HA2 -0.228 3.612 3.960 -0.199 0.000 0.257 173 G HA3 -0.228 3.612 3.960 -0.199 0.000 0.257 173 G C -0.138 174.724 174.900 -0.063 0.000 0.983 173 G CA 0.649 45.723 45.100 -0.043 0.000 0.676 173 G HN 0.580 nan 8.290 nan 0.000 0.528 174 L N -0.650 120.521 121.223 -0.086 0.000 2.354 174 L HA 0.783 5.004 4.340 -0.199 0.000 0.264 174 L C 0.068 176.814 176.870 -0.207 0.000 1.008 174 L CA -1.470 53.285 54.840 -0.142 0.000 0.819 174 L CB 2.381 44.369 42.059 -0.118 0.000 1.339 174 L HN -0.074 nan 8.230 nan 0.000 0.420 175 V N 0.848 120.531 119.914 -0.386 0.000 2.628 175 V HA 0.594 4.595 4.120 -0.199 0.000 0.306 175 V C 0.424 176.249 176.094 -0.449 0.000 1.045 175 V CA -0.885 61.153 62.300 -0.437 0.000 0.905 175 V CB 1.683 33.129 31.823 -0.628 0.000 0.997 175 V HN 0.892 nan 8.190 nan 0.000 0.436 176 A N 2.770 125.440 122.820 -0.250 0.000 2.547 176 A HA 0.499 4.700 4.320 -0.199 0.000 0.233 176 A C 0.986 178.489 177.584 -0.134 0.000 1.067 176 A CA 0.624 52.567 52.037 -0.157 0.000 0.763 176 A CB -0.159 18.790 19.000 -0.087 0.000 1.007 176 A HN 1.331 nan 8.150 nan 0.000 0.506 177 G N -0.719 108.056 108.800 -0.041 0.000 2.594 177 G HA2 0.608 4.449 3.960 -0.199 0.000 0.243 177 G HA3 0.608 4.449 3.960 -0.199 0.000 0.243 177 G C 0.381 175.324 174.900 0.073 0.000 1.229 177 G CA 0.322 45.456 45.100 0.057 0.000 0.843 177 G HN 2.130 nan 8.290 nan 0.000 0.578 178 G N -0.159 108.703 108.800 0.103 0.000 2.306 178 G HA2 0.230 4.071 3.960 -0.199 0.000 0.340 178 G HA3 0.230 4.071 3.960 -0.199 0.000 0.340 178 G C -0.660 174.267 174.900 0.045 0.000 1.630 178 G CA -1.094 44.039 45.100 0.056 0.000 0.937 178 G HN 0.710 nan 8.290 nan 0.000 0.693 179 R N 0.044 120.533 120.500 -0.018 0.000 2.296 179 R HA 0.513 4.734 4.340 -0.199 0.000 0.323 179 R C -0.029 176.265 176.300 -0.009 0.000 1.067 179 R CA -0.274 55.789 56.100 -0.062 0.000 0.946 179 R CB 1.537 31.791 30.300 -0.078 0.000 0.991 179 R HN 0.519 nan 8.270 nan 0.000 0.448 180 V N 2.655 122.550 119.914 -0.030 0.000 2.962 180 V HA 0.835 4.835 4.120 -0.199 0.000 0.313 180 V C 0.268 176.368 176.094 0.011 0.000 1.099 180 V CA 0.608 62.920 62.300 0.020 0.000 0.971 180 V CB 1.810 33.674 31.823 0.069 0.000 1.028 180 V HN 0.998 nan 8.190 nan 0.000 0.430 181 G N 3.953 112.789 108.800 0.060 0.000 2.445 181 G HA2 -0.042 3.798 3.960 -0.199 0.000 0.212 181 G HA3 -0.042 3.798 3.960 -0.199 0.000 0.212 181 G C -0.278 174.702 174.900 0.133 0.000 1.217 181 G CA -0.117 45.039 45.100 0.092 0.000 1.002 181 G HN 1.248 nan 8.290 nan 0.000 0.574 182 T N 2.715 117.394 114.554 0.208 0.000 2.812 182 T HA 0.598 4.829 4.350 -0.199 0.000 0.282 182 T C -1.381 173.521 174.700 0.337 0.000 0.990 182 T CA -0.429 61.841 62.100 0.283 0.000 0.960 182 T CB 2.377 71.464 68.868 0.365 0.000 0.948 182 T HN 0.314 nan 8.240 nan 0.000 0.438 183 P HA -0.237 nan 4.420 nan 0.000 0.219 183 P C 1.493 178.849 177.300 0.094 0.000 1.161 183 P CA 1.446 64.658 63.100 0.186 0.000 0.909 183 P CB 0.046 31.715 31.700 -0.051 0.000 0.793 184 H N -2.853 116.238 119.070 0.035 0.000 2.489 184 H HA -0.044 4.392 4.556 -0.199 0.000 0.295 184 H C 1.236 176.301 175.328 -0.438 0.000 1.082 184 H CA 1.124 57.003 56.048 -0.281 0.000 1.295 184 H CB -0.407 29.001 29.762 -0.589 0.000 1.380 184 H HN 0.285 nan 8.280 nan 0.000 0.548 185 F N -0.724 119.427 119.950 0.336 0.000 2.682 185 F HA 0.232 4.640 4.527 -0.198 0.000 0.308 185 F C 0.882 176.879 175.800 0.329 0.000 1.093 185 F CA -0.279 57.919 58.000 0.329 0.000 1.244 185 F CB 0.240 39.379 39.000 0.232 0.000 1.052 185 F HN -0.132 nan 8.300 nan 0.000 0.573 186 M N 1.331 121.104 119.600 0.288 0.000 2.219 186 M HA 0.343 4.704 4.480 -0.199 0.000 0.353 186 M C 0.607 176.720 176.300 -0.311 0.000 1.304 186 M CA -0.353 54.957 55.300 0.017 0.000 1.115 186 M CB 0.723 33.277 32.600 -0.076 0.000 1.664 186 M HN 0.143 nan 8.290 nan 0.000 0.459 187 A N 5.432 127.887 122.820 -0.608 0.000 2.425 187 A HA 0.282 4.482 4.320 -0.199 0.000 0.242 187 A C -1.718 175.264 177.584 -1.004 0.000 1.077 187 A CA -1.247 50.009 52.037 -1.301 0.000 0.781 187 A CB -0.389 18.174 19.000 -0.729 0.000 1.020 187 A HN 0.613 nan 8.150 nan 0.000 0.494 188 P HA -0.210 nan 4.420 nan 0.000 0.215 188 P C 1.296 178.316 177.300 -0.466 0.000 1.153 188 P CA 1.698 64.375 63.100 -0.704 0.000 0.853 188 P CB -0.008 31.316 31.700 -0.626 0.000 0.788 189 E N 0.015 119.981 120.200 -0.391 0.000 2.153 189 E HA -0.110 4.120 4.350 -0.199 0.000 0.194 189 E C 1.827 178.282 176.600 -0.242 0.000 0.988 189 E CA 1.316 57.574 56.400 -0.236 0.000 0.811 189 E CB -1.436 28.190 29.700 -0.123 0.000 0.746 189 E HN 0.115 nan 8.360 nan 0.000 0.466 190 V N 1.575 121.254 119.914 -0.391 0.000 2.346 190 V HA -0.180 3.820 4.120 -0.199 0.000 0.244 190 V C 2.760 178.619 176.094 -0.392 0.000 1.037 190 V CA 1.329 63.366 62.300 -0.437 0.000 1.029 190 V CB -0.390 31.077 31.823 -0.593 0.000 0.663 190 V HN 0.087 nan 8.190 nan 0.000 0.454 191 V N 0.089 119.702 119.914 -0.502 0.000 2.380 191 V HA -0.294 3.707 4.120 -0.199 0.000 0.251 191 V C 2.193 178.010 176.094 -0.462 0.000 1.063 191 V CA 2.028 63.933 62.300 -0.658 0.000 1.055 191 V CB -0.760 30.580 31.823 -0.804 0.000 0.657 191 V HN 0.545 nan 8.190 nan 0.000 0.455 192 K N -0.665 119.536 120.400 -0.331 0.000 2.487 192 K HA 0.166 4.366 4.320 -0.199 0.000 0.192 192 K C 0.516 177.025 176.600 -0.151 0.000 1.027 192 K CA -0.123 56.032 56.287 -0.220 0.000 1.054 192 K CB 0.055 32.444 32.500 -0.185 0.000 0.824 192 K HN 0.341 nan 8.250 nan 0.000 0.510 193 R N 1.154 121.566 120.500 -0.147 0.000 3.422 193 R HA -0.187 4.034 4.340 -0.199 0.000 0.267 193 R C -1.014 175.271 176.300 -0.024 0.000 1.074 193 R CA 0.663 56.722 56.100 -0.068 0.000 0.718 193 R CB -2.074 28.187 30.300 -0.066 0.000 1.157 193 R HN 0.394 nan 8.270 nan 0.000 0.440 194 E N 0.314 120.507 120.200 -0.012 0.000 2.250 194 E HA 0.323 4.554 4.350 -0.199 0.000 0.269 194 E C -2.315 174.334 176.600 0.081 0.000 1.018 194 E CA -2.343 54.062 56.400 0.008 0.000 0.873 194 E CB 0.917 30.604 29.700 -0.022 0.000 1.134 194 E HN -0.097 nan 8.360 nan 0.000 0.403 195 P HA -0.041 nan 4.420 nan 0.000 0.266 195 P C -1.362 175.956 177.300 0.031 0.000 1.195 195 P CA 0.622 63.691 63.100 -0.051 0.000 0.768 195 P CB 0.117 31.774 31.700 -0.073 0.000 0.838 196 Y N -0.126 120.146 120.300 -0.048 0.000 2.655 196 Y HA 0.855 5.285 4.550 -0.200 0.000 0.336 196 Y C 0.020 175.900 175.900 -0.033 0.000 1.154 196 Y CA -0.953 57.118 58.100 -0.047 0.000 1.055 196 Y CB 0.632 39.055 38.460 -0.062 0.000 1.295 196 Y HN 0.584 nan 8.280 nan 0.000 0.465 197 G N 0.567 109.488 108.800 0.200 0.000 2.933 197 G HA2 0.217 4.058 3.960 -0.199 0.000 0.203 197 G HA3 0.217 4.058 3.960 -0.199 0.000 0.203 197 G C -0.361 174.601 174.900 0.103 0.000 1.170 197 G CA -0.798 44.355 45.100 0.088 0.000 0.880 197 G HN 0.553 nan 8.290 nan 0.000 0.573 198 K N 0.692 121.069 120.400 -0.038 0.000 2.127 198 K HA -0.097 4.103 4.320 -0.199 0.000 0.208 198 K C -0.717 175.936 176.600 0.088 0.000 1.047 198 K CA 2.067 58.258 56.287 -0.160 0.000 0.927 198 K CB -0.593 31.667 32.500 -0.401 0.000 0.716 198 K HN 0.137 nan 8.250 nan 0.000 0.450 199 P HA -0.159 nan 4.420 nan 0.000 0.223 199 P C 1.344 178.758 177.300 0.190 0.000 1.144 199 P CA 0.987 64.184 63.100 0.162 0.000 0.783 199 P CB -0.128 31.649 31.700 0.129 0.000 0.771 200 V N -3.086 116.921 119.914 0.156 0.000 2.515 200 V HA -0.177 3.823 4.120 -0.199 0.000 0.250 200 V C 1.672 177.891 176.094 0.209 0.000 1.058 200 V CA 2.020 64.393 62.300 0.122 0.000 1.064 200 V CB -1.244 30.565 31.823 -0.022 0.000 0.675 200 V HN -0.023 nan 8.190 nan 0.000 0.461 201 D N 0.655 121.191 120.400 0.227 0.000 2.183 201 D HA -0.034 4.487 4.640 -0.199 0.000 0.203 201 D C 2.271 178.676 176.300 0.174 0.000 0.969 201 D CA 1.467 55.591 54.000 0.207 0.000 0.842 201 D CB -0.031 40.941 40.800 0.287 0.000 0.957 201 D HN 0.458 nan 8.370 nan 0.000 0.484 202 V N 0.890 120.932 119.914 0.213 0.000 2.358 202 V HA -0.186 3.815 4.120 -0.199 0.000 0.246 202 V C 2.200 178.401 176.094 0.178 0.000 1.047 202 V CA 1.175 63.573 62.300 0.163 0.000 1.035 202 V CB -0.463 31.462 31.823 0.170 0.000 0.658 202 V HN 0.389 nan 8.190 nan 0.000 0.452 203 W N 1.505 122.844 121.300 0.064 0.000 2.317 203 W HA -0.195 4.346 4.660 -0.200 0.000 0.318 203 W C 2.243 178.813 176.519 0.086 0.000 1.227 203 W CA 2.295 59.678 57.345 0.063 0.000 1.269 203 W CB -0.829 28.654 29.460 0.038 0.000 1.155 203 W HN 0.349 nan 8.180 nan 0.000 0.484 204 G N 0.256 109.254 108.800 0.330 0.000 2.440 204 G HA2 -0.316 3.524 3.960 -0.199 0.000 0.218 204 G HA3 -0.316 3.524 3.960 -0.199 0.000 0.218 204 G C 1.618 176.573 174.900 0.091 0.000 1.154 204 G CA 1.458 46.704 45.100 0.242 0.000 0.767 204 G HN 0.368 nan 8.290 nan 0.000 0.552 205 C N 0.804 120.127 119.300 0.039 0.000 2.413 205 C HA 0.052 4.393 4.460 -0.199 0.000 0.277 205 C C 3.243 178.219 174.990 -0.023 0.000 1.265 205 C CA 0.706 59.723 59.018 -0.002 0.000 1.752 205 C CB -1.161 26.575 27.740 -0.007 0.000 1.998 205 C HN 0.518 nan 8.230 nan 0.000 0.489 206 G N 0.163 108.913 108.800 -0.083 0.000 2.418 206 G HA2 -0.160 3.680 3.960 -0.199 0.000 0.217 206 G HA3 -0.160 3.680 3.960 -0.199 0.000 0.217 206 G C 1.654 176.451 174.900 -0.172 0.000 1.158 206 G CA 1.358 46.352 45.100 -0.176 0.000 0.771 206 G HN 0.413 nan 8.290 nan 0.000 0.545 207 V N 1.126 120.933 119.914 -0.179 0.000 2.358 207 V HA -0.101 3.900 4.120 -0.199 0.000 0.246 207 V C 2.780 178.931 176.094 0.095 0.000 1.047 207 V CA 1.329 63.588 62.300 -0.068 0.000 1.035 207 V CB -0.382 31.483 31.823 0.070 0.000 0.658 207 V HN 0.383 nan 8.190 nan 0.000 0.452 208 I N -0.340 120.300 120.570 0.116 0.000 2.194 208 I HA -0.285 3.765 4.170 -0.199 0.000 0.246 208 I C 2.441 178.591 176.117 0.055 0.000 1.093 208 I CA 1.551 62.901 61.300 0.083 0.000 1.355 208 I CB -0.401 37.617 38.000 0.030 0.000 1.046 208 I HN 0.322 nan 8.210 nan 0.000 0.413 209 L N 0.403 121.654 121.223 0.048 0.000 2.046 209 L HA -0.225 3.996 4.340 -0.199 0.000 0.208 209 L C 2.307 179.202 176.870 0.041 0.000 1.077 209 L CA 1.734 56.599 54.840 0.042 0.000 0.747 209 L CB -0.894 41.166 42.059 0.002 0.000 0.896 209 L HN 0.097 nan 8.230 nan 0.000 0.432 210 F N 0.105 120.017 119.950 -0.063 0.000 2.087 210 F HA -0.307 4.101 4.527 -0.200 0.000 0.299 210 F C 2.260 178.024 175.800 -0.060 0.000 1.100 210 F CA 2.245 60.259 58.000 0.023 0.000 1.226 210 F CB -0.253 38.667 39.000 -0.134 0.000 0.983 210 F HN 0.097 nan 8.300 nan 0.000 0.479 211 I N -0.454 120.173 120.570 0.097 0.000 2.252 211 I HA -0.322 3.728 4.170 -0.199 0.000 0.245 211 I C 2.335 178.342 176.117 -0.184 0.000 1.102 211 I CA 1.053 62.269 61.300 -0.141 0.000 1.385 211 I CB -0.538 37.289 38.000 -0.289 0.000 1.064 211 I HN 0.142 nan 8.210 nan 0.000 0.414 212 L N 0.111 121.289 121.223 -0.076 0.000 2.083 212 L HA -0.218 4.002 4.340 -0.199 0.000 0.209 212 L C 2.417 179.286 176.870 -0.002 0.000 1.083 212 L CA 1.405 56.263 54.840 0.029 0.000 0.752 212 L CB -0.424 41.722 42.059 0.144 0.000 0.899 212 L HN 0.308 nan 8.230 nan 0.000 0.433 213 L N -1.230 119.856 121.223 -0.228 0.000 2.270 213 L HA -0.061 4.160 4.340 -0.199 0.000 0.210 213 L C 2.278 178.699 176.870 -0.748 0.000 1.104 213 L CA 1.177 55.720 54.840 -0.495 0.000 0.804 213 L CB -0.122 41.496 42.059 -0.734 0.000 0.937 213 L HN 0.352 nan 8.230 nan 0.000 0.450 214 S N -2.626 112.636 115.700 -0.730 0.000 2.628 214 S HA 0.249 4.600 4.470 -0.199 0.000 0.246 214 S C 1.458 175.853 174.600 -0.342 0.000 1.062 214 S CA 0.422 58.186 58.200 -0.726 0.000 1.028 214 S CB 1.113 63.706 63.200 -1.011 0.000 0.985 214 S HN 0.353 nan 8.310 nan 0.000 0.551 215 G N 0.832 109.460 108.800 -0.286 0.000 2.184 215 G HA2 -0.269 3.571 3.960 -0.199 0.000 0.264 215 G HA3 -0.269 3.571 3.960 -0.199 0.000 0.264 215 G C 0.192 174.945 174.900 -0.244 0.000 0.975 215 G CA 0.193 45.134 45.100 -0.265 0.000 0.642 215 G HN 0.751 nan 8.290 nan 0.000 0.536 216 C N 0.472 119.699 119.300 -0.121 0.000 2.397 216 C HA 0.753 5.093 4.460 -0.199 0.000 0.343 216 C C 0.912 175.947 174.990 0.074 0.000 1.188 216 C CA -1.066 57.962 59.018 0.016 0.000 1.992 216 C CB 1.124 28.980 27.740 0.193 0.000 2.358 216 C HN 0.429 nan 8.230 nan 0.000 0.518 217 L N 4.045 125.265 121.223 -0.006 0.000 2.331 217 L HA 0.251 4.472 4.340 -0.199 0.000 0.278 217 L C -1.000 175.792 176.870 -0.131 0.000 1.106 217 L CA -0.956 53.856 54.840 -0.047 0.000 0.824 217 L CB 1.002 43.063 42.059 0.003 0.000 1.142 217 L HN 0.565 nan 8.230 nan 0.000 0.443 218 P HA -0.075 nan 4.420 nan 0.000 0.220 218 P C -0.216 176.483 177.300 -1.003 0.000 1.152 218 P CA 1.144 63.404 63.100 -1.399 0.000 0.812 218 P CB 0.225 30.465 31.700 -2.433 0.000 0.792 219 F N 0.208 120.127 119.950 -0.052 0.000 2.507 219 F HA 0.505 4.912 4.527 -0.200 0.000 0.325 219 F C 0.240 176.142 175.800 0.170 0.000 1.116 219 F CA -1.131 56.858 58.000 -0.019 0.000 0.930 219 F CB 1.321 40.318 39.000 -0.005 0.000 1.146 219 F HN -0.070 nan 8.300 nan 0.000 0.447 220 Y N -0.400 120.023 120.300 0.205 0.000 2.764 220 Y HA 0.908 5.339 4.550 -0.199 0.000 0.331 220 Y C -0.033 175.927 175.900 0.100 0.000 1.280 220 Y CA -1.573 56.647 58.100 0.201 0.000 1.065 220 Y CB 1.141 39.696 38.460 0.159 0.000 1.319 220 Y HN 1.068 nan 8.280 nan 0.000 0.453 221 G N 0.124 109.097 108.800 0.289 0.000 2.409 221 G HA2 0.322 4.163 3.960 -0.199 0.000 0.421 221 G HA3 0.322 4.163 3.960 -0.199 0.000 0.421 221 G C -0.354 174.564 174.900 0.030 0.000 1.259 221 G CA -0.393 44.787 45.100 0.133 0.000 1.011 221 G HN 1.591 nan 8.290 nan 0.000 0.497 222 T N -0.756 113.789 114.554 -0.014 0.000 2.716 222 T HA 0.275 4.506 4.350 -0.199 0.000 0.335 222 T C 1.518 176.113 174.700 -0.174 0.000 1.081 222 T CA 1.071 63.129 62.100 -0.071 0.000 1.073 222 T CB 0.745 69.579 68.868 -0.056 0.000 0.993 222 T HN 0.758 nan 8.240 nan 0.000 0.547 223 K N 0.473 120.726 120.400 -0.245 0.000 2.113 223 K HA -0.181 4.019 4.320 -0.199 0.000 0.208 223 K C 2.383 178.711 176.600 -0.453 0.000 1.047 223 K CA 1.954 57.954 56.287 -0.479 0.000 0.928 223 K CB -0.165 32.074 32.500 -0.436 0.000 0.716 223 K HN 0.744 nan 8.250 nan 0.000 0.446 224 E N -0.015 120.061 120.200 -0.206 0.000 2.047 224 E HA -0.163 4.068 4.350 -0.199 0.000 0.191 224 E C 2.130 178.691 176.600 -0.064 0.000 0.987 224 E CA 0.867 57.215 56.400 -0.088 0.000 0.799 224 E CB 0.130 29.802 29.700 -0.046 0.000 0.752 224 E HN 0.013 nan 8.360 nan 0.000 0.449 225 R N 0.630 121.080 120.500 -0.083 0.000 2.081 225 R HA -0.130 4.091 4.340 -0.199 0.000 0.235 225 R C 2.242 178.489 176.300 -0.087 0.000 1.131 225 R CA 0.730 56.785 56.100 -0.074 0.000 0.960 225 R CB -0.932 29.323 30.300 -0.074 0.000 0.856 225 R HN 0.175 nan 8.270 nan 0.000 0.436 226 L N -0.189 120.952 121.223 -0.138 0.000 1.970 226 L HA -0.117 4.103 4.340 -0.199 0.000 0.212 226 L C 2.002 178.869 176.870 -0.007 0.000 1.071 226 L CA 1.855 56.615 54.840 -0.133 0.000 0.751 226 L CB -0.795 41.065 42.059 -0.332 0.000 0.889 226 L HN 0.221 nan 8.230 nan 0.000 0.432 227 F N -0.308 119.561 119.950 -0.134 0.000 2.146 227 F HA -0.184 4.223 4.527 -0.200 0.000 0.298 227 F C 2.495 178.204 175.800 -0.152 0.000 1.096 227 F CA 0.881 58.788 58.000 -0.156 0.000 1.275 227 F CB -0.163 38.758 39.000 -0.132 0.000 1.008 227 F HN 0.227 nan 8.300 nan 0.000 0.480 228 E N 0.287 120.533 120.200 0.076 0.000 2.085 228 E HA -0.180 4.050 4.350 -0.199 0.000 0.194 228 E C 2.477 179.068 176.600 -0.015 0.000 0.994 228 E CA 0.975 57.379 56.400 0.008 0.000 0.801 228 E CB -0.506 29.193 29.700 -0.002 0.000 0.743 228 E HN 0.455 nan 8.360 nan 0.000 0.453 229 G N 1.518 110.319 108.800 0.001 0.000 2.459 229 G HA2 -0.264 3.577 3.960 -0.199 0.000 0.217 229 G HA3 -0.264 3.577 3.960 -0.199 0.000 0.217 229 G C 1.610 176.476 174.900 -0.058 0.000 1.183 229 G CA 0.828 45.967 45.100 0.066 0.000 0.776 229 G HN 0.118 nan 8.290 nan 0.000 0.552 230 I N 0.580 120.943 120.570 -0.345 0.000 2.091 230 I HA -0.211 3.839 4.170 -0.199 0.000 0.239 230 I C 2.721 178.614 176.117 -0.374 0.000 1.061 230 I CA 1.094 61.977 61.300 -0.694 0.000 1.317 230 I CB -0.272 37.414 38.000 -0.523 0.000 1.031 230 I HN 0.136 nan 8.210 nan 0.000 0.401 231 I N 0.338 120.759 120.570 -0.248 0.000 2.264 231 I HA -0.297 3.754 4.170 -0.199 0.000 0.248 231 I C 2.213 178.266 176.117 -0.107 0.000 1.111 231 I CA 1.431 62.617 61.300 -0.190 0.000 1.382 231 I CB -0.206 37.707 38.000 -0.144 0.000 1.060 231 I HN 0.141 nan 8.210 nan 0.000 0.418 232 K N 0.396 120.762 120.400 -0.057 0.000 2.361 232 K HA 0.144 4.344 4.320 -0.199 0.000 0.196 232 K C 1.244 177.872 176.600 0.047 0.000 1.039 232 K CA 0.771 57.053 56.287 -0.007 0.000 1.001 232 K CB -0.125 32.376 32.500 0.002 0.000 0.795 232 K HN 0.340 nan 8.250 nan 0.000 0.495 233 G N 1.076 109.938 108.800 0.104 0.000 2.155 233 G HA2 -0.294 3.547 3.960 -0.199 0.000 0.257 233 G HA3 -0.294 3.547 3.960 -0.199 0.000 0.257 233 G C -0.351 174.748 174.900 0.333 0.000 0.983 233 G CA 0.285 45.560 45.100 0.291 0.000 0.676 233 G HN 0.168 nan 8.290 nan 0.000 0.528 234 K N 0.015 120.559 120.400 0.241 0.000 2.183 234 K HA 0.598 4.798 4.320 -0.199 0.000 0.274 234 K C -0.126 176.538 176.600 0.106 0.000 1.009 234 K CA -0.453 55.844 56.287 0.017 0.000 0.888 234 K CB 1.298 33.784 32.500 -0.024 0.000 1.078 234 K HN 0.557 nan 8.250 nan 0.000 0.459 235 Y N -1.095 119.176 120.300 -0.048 0.000 2.644 235 Y HA 0.553 4.983 4.550 -0.199 0.000 0.338 235 Y C -0.806 175.013 175.900 -0.135 0.000 1.119 235 Y CA -1.432 56.531 58.100 -0.229 0.000 1.060 235 Y CB 1.320 39.388 38.460 -0.653 0.000 1.294 235 Y HN 0.200 nan 8.280 nan 0.000 0.472 236 K N 1.707 122.178 120.400 0.118 0.000 2.270 236 K HA 0.552 4.753 4.320 -0.199 0.000 0.255 236 K C -1.381 175.302 176.600 0.140 0.000 0.936 236 K CA -0.902 55.431 56.287 0.078 0.000 0.809 236 K CB 2.301 34.851 32.500 0.085 0.000 1.131 236 K HN 0.722 nan 8.250 nan 0.000 0.427 237 M N 2.672 122.216 119.600 -0.093 0.000 2.152 237 M HA 0.180 4.540 4.480 -0.199 0.000 0.354 237 M C -0.317 175.958 176.300 -0.041 0.000 1.173 237 M CA -0.320 54.702 55.300 -0.463 0.000 1.110 237 M CB 0.397 32.376 32.600 -1.036 0.000 1.366 237 M HN 0.424 nan 8.290 nan 0.000 0.415 238 N N 4.417 123.266 118.700 0.248 0.000 2.411 238 N HA -0.011 4.609 4.740 -0.199 0.000 0.265 238 N C -1.792 173.866 175.510 0.247 0.000 1.266 238 N CA -0.755 52.435 53.050 0.233 0.000 0.889 238 N CB 0.797 39.415 38.487 0.219 0.000 1.069 238 N HN 0.310 nan 8.380 nan 0.000 0.476 239 P HA -0.201 nan 4.420 nan 0.000 0.216 239 P C 1.317 178.642 177.300 0.042 0.000 1.150 239 P CA 1.151 64.293 63.100 0.070 0.000 0.843 239 P CB 0.158 31.874 31.700 0.026 0.000 0.787 240 R N -0.330 120.209 120.500 0.066 0.000 2.119 240 R HA -0.243 3.978 4.340 -0.199 0.000 0.246 240 R C 1.953 178.315 176.300 0.104 0.000 1.146 240 R CA 1.949 58.092 56.100 0.072 0.000 0.962 240 R CB -0.183 30.157 30.300 0.066 0.000 0.863 240 R HN 0.208 nan 8.270 nan 0.000 0.442 241 Q N -1.941 117.895 119.800 0.061 0.000 2.287 241 Q HA -0.018 4.203 4.340 -0.199 0.000 0.201 241 Q C 1.466 177.403 176.000 -0.104 0.000 0.946 241 Q CA 1.242 57.016 55.803 -0.049 0.000 0.868 241 Q CB -0.107 28.474 28.738 -0.262 0.000 0.967 241 Q HN 0.359 nan 8.270 nan 0.000 0.516 242 W N 0.822 122.072 121.300 -0.083 0.000 2.678 242 W HA 0.017 4.557 4.660 -0.199 0.000 0.256 242 W C 2.118 178.556 176.519 -0.136 0.000 1.280 242 W CA 0.941 58.209 57.345 -0.129 0.000 1.345 242 W CB -0.037 29.328 29.460 -0.158 0.000 1.118 242 W HN 0.162 nan 8.180 nan 0.000 0.629 243 S N -0.939 114.746 115.700 -0.024 0.000 2.469 243 S HA -0.203 4.148 4.470 -0.199 0.000 0.238 243 S C 1.287 175.759 174.600 -0.214 0.000 0.998 243 S CA 1.189 59.291 58.200 -0.163 0.000 0.957 243 S CB -0.710 62.323 63.200 -0.277 0.000 0.764 243 S HN 0.392 nan 8.310 nan 0.000 0.514 244 H N 0.461 119.561 119.070 0.051 0.000 2.539 244 H HA 0.380 4.816 4.556 -0.199 0.000 0.269 244 H C 0.098 175.489 175.328 0.105 0.000 0.980 244 H CA -0.098 55.987 56.048 0.062 0.000 1.152 244 H CB 0.101 29.862 29.762 -0.002 0.000 1.407 244 H HN 0.391 nan 8.280 nan 0.000 0.564 245 I N 2.088 122.726 120.570 0.112 0.000 2.392 245 I HA 0.056 4.106 4.170 -0.199 0.000 0.295 245 I C 1.074 177.136 176.117 -0.093 0.000 0.985 245 I CA -0.712 60.583 61.300 -0.009 0.000 1.221 245 I CB 1.492 39.457 38.000 -0.058 0.000 1.366 245 I HN 0.030 nan 8.210 nan 0.000 0.467 246 S N 4.982 120.411 115.700 -0.452 0.000 2.579 246 S HA 0.110 4.461 4.470 -0.199 0.000 0.275 246 S C 0.973 175.432 174.600 -0.235 0.000 1.345 246 S CA -0.358 57.482 58.200 -0.600 0.000 1.031 246 S CB 1.215 63.783 63.200 -1.053 0.000 0.892 246 S HN 0.528 nan 8.310 nan 0.000 0.529 247 E N 1.448 121.583 120.200 -0.108 0.000 2.118 247 E HA -0.112 4.118 4.350 -0.199 0.000 0.195 247 E C 2.166 178.729 176.600 -0.061 0.000 0.992 247 E CA 1.344 57.716 56.400 -0.047 0.000 0.804 247 E CB -0.795 28.915 29.700 0.016 0.000 0.741 247 E HN 0.726 nan 8.360 nan 0.000 0.458 248 S N 0.299 115.978 115.700 -0.035 0.000 2.368 248 S HA -0.154 4.197 4.470 -0.199 0.000 0.225 248 S C 2.023 176.503 174.600 -0.200 0.000 1.030 248 S CA 1.369 59.596 58.200 0.044 0.000 0.999 248 S CB -0.074 63.282 63.200 0.261 0.000 0.844 248 S HN 0.334 nan 8.310 nan 0.000 0.459 249 A N 1.169 123.627 122.820 -0.602 0.000 1.898 249 A HA -0.057 4.143 4.320 -0.199 0.000 0.216 249 A C 2.103 179.325 177.584 -0.603 0.000 1.181 249 A CA 1.565 52.896 52.037 -1.176 0.000 0.620 249 A CB -0.540 17.721 19.000 -1.232 0.000 0.819 249 A HN 0.607 nan 8.150 nan 0.000 0.442 250 K N -0.532 119.688 120.400 -0.299 0.000 2.097 250 K HA -0.196 4.005 4.320 -0.199 0.000 0.206 250 K C 1.803 178.309 176.600 -0.156 0.000 1.049 250 K CA 1.583 57.767 56.287 -0.172 0.000 0.933 250 K CB -0.243 32.190 32.500 -0.111 0.000 0.717 250 K HN 0.611 nan 8.250 nan 0.000 0.442 251 D N 1.085 121.414 120.400 -0.118 0.000 2.097 251 D HA -0.167 4.353 4.640 -0.199 0.000 0.195 251 D C 1.833 178.090 176.300 -0.073 0.000 0.989 251 D CA 0.849 54.834 54.000 -0.025 0.000 0.827 251 D CB 0.022 40.880 40.800 0.097 0.000 0.966 251 D HN 0.048 nan 8.370 nan 0.000 0.456 252 L N -0.093 120.958 121.223 -0.287 0.000 2.012 252 L HA -0.172 4.049 4.340 -0.199 0.000 0.210 252 L C 2.353 179.070 176.870 -0.255 0.000 1.073 252 L CA 1.037 55.591 54.840 -0.477 0.000 0.748 252 L CB -0.295 41.289 42.059 -0.791 0.000 0.891 252 L HN 0.088 nan 8.230 nan 0.000 0.431 253 V N 0.108 119.874 119.914 -0.247 0.000 2.282 253 V HA -0.348 3.653 4.120 -0.199 0.000 0.249 253 V C 2.612 178.651 176.094 -0.091 0.000 1.057 253 V CA 2.083 64.289 62.300 -0.157 0.000 1.032 253 V CB -0.693 31.054 31.823 -0.127 0.000 0.645 253 V HN 0.486 nan 8.190 nan 0.000 0.447 254 R N -0.318 120.160 120.500 -0.036 0.000 2.091 254 R HA -0.165 4.055 4.340 -0.199 0.000 0.238 254 R C 2.489 178.816 176.300 0.046 0.000 1.136 254 R CA 1.646 57.776 56.100 0.050 0.000 0.959 254 R CB -0.369 29.956 30.300 0.042 0.000 0.856 254 R HN 0.510 nan 8.270 nan 0.000 0.437 255 R N -0.060 120.451 120.500 0.018 0.000 2.115 255 R HA 0.016 4.237 4.340 -0.199 0.000 0.226 255 R C 2.194 178.523 176.300 0.050 0.000 1.100 255 R CA 1.184 57.312 56.100 0.048 0.000 0.980 255 R CB -0.079 30.258 30.300 0.061 0.000 0.875 255 R HN 0.226 nan 8.270 nan 0.000 0.445 256 M N 0.108 119.706 119.600 -0.004 0.000 2.349 256 M HA -0.020 4.341 4.480 -0.199 0.000 0.266 256 M C 1.259 177.537 176.300 -0.037 0.000 1.076 256 M CA 1.167 56.461 55.300 -0.010 0.000 1.126 256 M CB 0.277 32.837 32.600 -0.067 0.000 1.392 256 M HN 0.084 nan 8.290 nan 0.000 0.440 257 L N 0.062 121.226 121.223 -0.098 0.000 2.791 257 L HA 0.230 4.450 4.340 -0.199 0.000 0.239 257 L C 0.233 177.237 176.870 0.224 0.000 1.203 257 L CA -0.660 54.040 54.840 -0.233 0.000 1.002 257 L CB -0.113 41.691 42.059 -0.425 0.000 1.295 257 L HN 0.265 nan 8.230 nan 0.000 0.504 258 M N 0.651 120.402 119.600 0.252 0.000 2.269 258 M HA -0.034 4.326 4.480 -0.199 0.000 0.350 258 M C 1.000 177.508 176.300 0.348 0.000 1.429 258 M CA 0.595 56.049 55.300 0.256 0.000 1.063 258 M CB 0.570 33.274 32.600 0.173 0.000 1.841 258 M HN 0.120 nan 8.290 nan 0.000 0.455 259 L N 2.202 123.589 121.223 0.273 0.000 2.012 259 L HA -0.134 4.087 4.340 -0.199 0.000 0.210 259 L C 0.565 177.476 176.870 0.068 0.000 1.073 259 L CA 1.250 56.195 54.840 0.176 0.000 0.748 259 L CB -0.179 41.940 42.059 0.100 0.000 0.891 259 L HN 0.726 nan 8.230 nan 0.000 0.431 260 D N -0.011 120.431 120.400 0.070 0.000 2.338 260 D HA 0.033 4.553 4.640 -0.199 0.000 0.255 260 D C -1.555 174.781 176.300 0.061 0.000 1.237 260 D CA -2.146 51.877 54.000 0.040 0.000 0.883 260 D CB 1.231 42.053 40.800 0.037 0.000 1.087 260 D HN 0.077 nan 8.370 nan 0.000 0.485 261 P HA -0.111 nan 4.420 nan 0.000 0.222 261 P C 0.916 178.257 177.300 0.068 0.000 1.147 261 P CA 0.636 63.774 63.100 0.064 0.000 0.790 261 P CB 0.208 31.928 31.700 0.033 0.000 0.780 262 A N 0.352 123.202 122.820 0.049 0.000 2.067 262 A HA -0.109 4.091 4.320 -0.199 0.000 0.219 262 A C 1.981 179.599 177.584 0.057 0.000 1.158 262 A CA 1.237 53.302 52.037 0.047 0.000 0.661 262 A CB -0.561 18.457 19.000 0.031 0.000 0.801 262 A HN 0.065 nan 8.150 nan 0.000 0.452 263 E N -0.713 119.526 120.200 0.064 0.000 2.476 263 E HA 0.069 4.300 4.350 -0.199 0.000 0.199 263 E C 0.690 177.345 176.600 0.090 0.000 1.021 263 E CA -0.168 56.274 56.400 0.069 0.000 0.907 263 E CB -0.071 29.665 29.700 0.061 0.000 0.974 263 E HN 0.563 nan 8.360 nan 0.000 0.489 264 R N 1.463 122.029 120.500 0.110 0.000 2.623 264 R HA 0.102 4.323 4.340 -0.199 0.000 0.271 264 R C 0.427 176.801 176.300 0.124 0.000 1.043 264 R CA -0.111 56.070 56.100 0.135 0.000 1.083 264 R CB 0.340 30.745 30.300 0.174 0.000 0.974 264 R HN 0.038 nan 8.270 nan 0.000 0.436 265 I N 3.558 124.200 120.570 0.119 0.000 2.815 265 I HA -0.079 3.972 4.170 -0.199 0.000 0.291 265 I C 0.629 176.829 176.117 0.138 0.000 1.209 265 I CA 0.515 61.887 61.300 0.120 0.000 1.431 265 I CB 0.796 38.861 38.000 0.107 0.000 1.351 265 I HN 0.814 nan 8.210 nan 0.000 0.585 266 T N 3.408 118.058 114.554 0.160 0.000 2.816 266 T HA 0.188 4.418 4.350 -0.199 0.000 0.282 266 T C 1.208 176.003 174.700 0.158 0.000 0.993 266 T CA -0.752 61.471 62.100 0.204 0.000 0.994 266 T CB 1.496 70.541 68.868 0.295 0.000 1.025 266 T HN 0.410 nan 8.240 nan 0.000 0.529 267 V N 0.972 120.948 119.914 0.104 0.000 2.343 267 V HA -0.148 3.853 4.120 -0.199 0.000 0.247 267 V C 2.273 178.297 176.094 -0.117 0.000 1.051 267 V CA 1.700 63.945 62.300 -0.091 0.000 1.036 267 V CB -1.273 30.364 31.823 -0.311 0.000 0.654 267 V HN 0.906 nan 8.190 nan 0.000 0.451 268 Y N 0.811 121.170 120.300 0.097 0.000 2.128 268 Y HA -0.231 4.199 4.550 -0.199 0.000 0.284 268 Y C 2.562 178.511 175.900 0.082 0.000 1.154 268 Y CA 1.867 60.018 58.100 0.085 0.000 1.149 268 Y CB -0.520 37.991 38.460 0.086 0.000 0.976 268 Y HN 0.285 nan 8.280 nan 0.000 0.505 269 E N -0.089 120.256 120.200 0.241 0.000 2.106 269 E HA -0.142 4.088 4.350 -0.199 0.000 0.192 269 E C 2.406 179.097 176.600 0.153 0.000 0.984 269 E CA 0.756 57.259 56.400 0.172 0.000 0.806 269 E CB -0.260 29.532 29.700 0.154 0.000 0.750 269 E HN 0.464 nan 8.360 nan 0.000 0.458 270 A N 1.119 124.017 122.820 0.130 0.000 1.902 270 A HA -0.170 4.031 4.320 -0.199 0.000 0.217 270 A C 2.137 179.799 177.584 0.129 0.000 1.181 270 A CA 1.094 53.201 52.037 0.117 0.000 0.623 270 A CB -0.645 18.393 19.000 0.064 0.000 0.818 270 A HN 0.164 nan 8.150 nan 0.000 0.443 271 L N -0.634 120.645 121.223 0.093 0.000 2.275 271 L HA -0.127 4.093 4.340 -0.199 0.000 0.215 271 L C 2.045 178.979 176.870 0.107 0.000 1.119 271 L CA 1.150 56.041 54.840 0.086 0.000 0.790 271 L CB -0.389 41.705 42.059 0.058 0.000 0.919 271 L HN 0.397 nan 8.230 nan 0.000 0.443 272 N N -1.534 117.239 118.700 0.121 0.000 2.353 272 N HA -0.097 4.523 4.740 -0.199 0.000 0.185 272 N C 0.641 176.202 175.510 0.084 0.000 1.098 272 N CA 0.052 53.159 53.050 0.095 0.000 0.872 272 N CB 0.058 38.599 38.487 0.089 0.000 0.970 272 N HN 0.197 nan 8.380 nan 0.000 0.467 273 H N 0.625 119.717 119.070 0.036 0.000 2.848 273 H HA 0.067 4.504 4.556 -0.199 0.000 0.341 273 H C -1.697 173.623 175.328 -0.014 0.000 1.060 273 H CA -1.120 54.938 56.048 0.017 0.000 1.444 273 H CB 1.435 31.234 29.762 0.061 0.000 1.446 273 H HN 0.058 nan 8.280 nan 0.000 0.583 274 P HA -0.144 nan 4.420 nan 0.000 0.219 274 P C 1.321 178.620 177.300 -0.002 0.000 1.146 274 P CA 1.077 63.963 63.100 -0.357 0.000 0.808 274 P CB -0.148 30.891 31.700 -1.101 0.000 0.779 275 W N -0.145 121.258 121.300 0.170 0.000 2.425 275 W HA -0.045 4.495 4.660 -0.199 0.000 0.277 275 W C 1.662 178.250 176.519 0.114 0.000 1.231 275 W CA 1.277 58.731 57.345 0.182 0.000 1.248 275 W CB -0.411 29.142 29.460 0.155 0.000 1.117 275 W HN -0.158 nan 8.180 nan 0.000 0.568 276 L N -0.445 120.899 121.223 0.201 0.000 2.286 276 L HA 0.057 4.277 4.340 -0.199 0.000 0.203 276 L C 2.370 179.248 176.870 0.013 0.000 1.068 276 L CA 0.861 55.718 54.840 0.027 0.000 0.811 276 L CB -0.708 41.423 42.059 0.120 0.000 0.989 276 L HN -0.250 nan 8.230 nan 0.000 0.467 277 K N 0.704 121.141 120.400 0.062 0.000 2.167 277 K HA -0.041 4.160 4.320 -0.199 0.000 0.203 277 K C 0.473 177.099 176.600 0.043 0.000 1.052 277 K CA 1.004 57.318 56.287 0.044 0.000 0.956 277 K CB 0.406 32.935 32.500 0.047 0.000 0.735 277 K HN 0.195 nan 8.250 nan 0.000 0.451 278 E N 0.430 120.675 120.200 0.076 0.000 3.846 278 E HA 0.039 4.269 4.350 -0.199 0.000 0.216 278 E C 0.302 176.993 176.600 0.152 0.000 1.092 278 E CA -0.255 56.233 56.400 0.147 0.000 1.370 278 E CB 0.937 30.820 29.700 0.305 0.000 1.227 278 E HN 0.257 nan 8.360 nan 0.000 0.442 279 R N 0.158 120.649 120.500 -0.015 0.000 2.127 279 R HA -0.163 4.057 4.340 -0.199 0.000 0.238 279 R C 0.684 176.931 176.300 -0.088 0.000 1.134 279 R CA 1.760 57.774 56.100 -0.143 0.000 0.975 279 R CB -0.013 30.101 30.300 -0.309 0.000 0.865 279 R HN 0.008 nan 8.270 nan 0.000 0.447 280 D N -0.026 120.338 120.400 -0.061 0.000 2.263 280 D HA -0.109 4.412 4.640 -0.199 0.000 0.208 280 D C 1.932 178.205 176.300 -0.046 0.000 0.971 280 D CA 1.025 54.990 54.000 -0.059 0.000 0.867 280 D CB 0.049 40.815 40.800 -0.057 0.000 0.929 280 D HN 0.326 nan 8.370 nan 0.000 0.492 281 R N -1.453 119.027 120.500 -0.032 0.000 2.146 281 R HA 0.033 4.254 4.340 -0.199 0.000 0.206 281 R C 1.055 177.208 176.300 -0.246 0.000 1.049 281 R CA 0.595 56.592 56.100 -0.173 0.000 1.029 281 R CB 0.194 30.335 30.300 -0.264 0.000 0.949 281 R HN 0.221 nan 8.270 nan 0.000 0.471 282 Y N -0.776 119.560 120.300 0.060 0.000 2.483 282 Y HA 0.443 4.873 4.550 -0.199 0.000 0.258 282 Y C 0.415 176.435 175.900 0.200 0.000 1.083 282 Y CA -0.127 58.059 58.100 0.144 0.000 1.283 282 Y CB 0.802 39.367 38.460 0.176 0.000 1.178 282 Y HN 0.012 nan 8.280 nan 0.000 0.515 283 A N 0.259 123.166 122.820 0.144 0.000 2.301 283 A HA 0.325 4.525 4.320 -0.199 0.000 0.298 283 A C -0.687 177.034 177.584 0.228 0.000 1.185 283 A CA -0.439 51.644 52.037 0.076 0.000 0.830 283 A CB -0.274 18.477 19.000 -0.415 0.000 1.112 283 A HN 0.378 nan 8.150 nan 0.000 0.508 284 Y N 1.064 121.443 120.300 0.131 0.000 2.550 284 Y HA 0.018 4.449 4.550 -0.199 0.000 0.343 284 Y C 1.236 177.127 175.900 -0.015 0.000 1.245 284 Y CA -0.028 58.103 58.100 0.051 0.000 1.462 284 Y CB 0.853 39.352 38.460 0.064 0.000 1.340 284 Y HN 0.679 nan 8.280 nan 0.000 0.604 285 K N 2.829 123.295 120.400 0.110 0.000 2.413 285 K HA 0.213 4.414 4.320 -0.199 0.000 0.204 285 K C -0.213 176.394 176.600 0.012 0.000 1.041 285 K CA -0.060 56.240 56.287 0.022 0.000 1.082 285 K CB 0.319 32.815 32.500 -0.008 0.000 0.871 285 K HN 0.512 nan 8.250 nan 0.000 0.535 286 I N -0.966 119.619 120.570 0.024 0.000 2.575 286 I HA 0.191 4.241 4.170 -0.199 0.000 0.285 286 I C 0.376 176.514 176.117 0.035 0.000 1.085 286 I CA -0.646 60.665 61.300 0.018 0.000 1.403 286 I CB 0.338 38.334 38.000 -0.006 0.000 1.409 286 I HN -0.035 nan 8.210 nan 0.000 0.557 287 H N 5.648 124.694 119.070 -0.039 0.000 2.871 287 H HA 0.330 4.767 4.556 -0.199 0.000 0.355 287 H C -0.760 174.537 175.328 -0.052 0.000 1.092 287 H CA 0.073 56.104 56.048 -0.028 0.000 1.420 287 H CB 0.795 30.553 29.762 -0.007 0.000 1.400 287 H HN 0.642 nan 8.280 nan 0.000 0.604 288 L N 8.164 129.007 121.223 -0.632 0.000 2.599 288 L HA 0.219 4.439 4.340 -0.199 0.000 0.241 288 L C -1.581 175.008 176.870 -0.468 0.000 1.207 288 L CA -1.500 53.080 54.840 -0.433 0.000 0.987 288 L CB 1.368 43.280 42.059 -0.244 0.000 1.318 288 L HN 0.661 nan 8.230 nan 0.000 0.458 289 P HA -0.161 nan 4.420 nan 0.000 0.218 289 P C 0.942 178.168 177.300 -0.124 0.000 1.149 289 P CA 1.191 64.170 63.100 -0.202 0.000 0.817 289 P CB 0.493 32.164 31.700 -0.048 0.000 0.785 290 E N -0.232 119.879 120.200 -0.149 0.000 2.072 290 E HA -0.092 4.138 4.350 -0.199 0.000 0.191 290 E C 2.057 178.603 176.600 -0.090 0.000 0.985 290 E CA 1.373 57.722 56.400 -0.085 0.000 0.801 290 E CB -1.257 28.416 29.700 -0.045 0.000 0.750 290 E HN 0.279 nan 8.360 nan 0.000 0.452 291 T N 1.570 116.050 114.554 -0.123 0.000 2.708 291 T HA -0.096 4.135 4.350 -0.199 0.000 0.266 291 T C 2.233 176.882 174.700 -0.085 0.000 1.037 291 T CA 1.257 63.285 62.100 -0.119 0.000 1.146 291 T CB -0.315 68.495 68.868 -0.095 0.000 0.865 291 T HN -0.040 nan 8.240 nan 0.000 0.435 292 V N 1.783 121.656 119.914 -0.068 0.000 2.282 292 V HA -0.172 3.829 4.120 -0.199 0.000 0.249 292 V C 2.715 178.789 176.094 -0.034 0.000 1.057 292 V CA 1.656 63.920 62.300 -0.058 0.000 1.032 292 V CB -0.557 31.262 31.823 -0.007 0.000 0.645 292 V HN 0.382 nan 8.190 nan 0.000 0.447 293 E N -0.384 119.801 120.200 -0.024 0.000 2.110 293 E HA -0.190 4.040 4.350 -0.199 0.000 0.193 293 E C 2.343 178.939 176.600 -0.007 0.000 0.988 293 E CA 0.994 57.390 56.400 -0.007 0.000 0.804 293 E CB -0.350 29.349 29.700 -0.003 0.000 0.745 293 E HN 0.534 nan 8.360 nan 0.000 0.458 294 Q N 0.230 120.014 119.800 -0.027 0.000 2.119 294 Q HA -0.006 4.214 4.340 -0.199 0.000 0.201 294 Q C 2.522 178.525 176.000 0.005 0.000 0.972 294 Q CA 0.608 56.399 55.803 -0.021 0.000 0.847 294 Q CB -0.386 28.318 28.738 -0.056 0.000 0.903 294 Q HN 0.328 nan 8.270 nan 0.000 0.433 295 L N 0.134 121.338 121.223 -0.030 0.000 2.083 295 L HA -0.184 4.037 4.340 -0.199 0.000 0.209 295 L C 2.672 179.585 176.870 0.072 0.000 1.083 295 L CA 1.168 56.011 54.840 0.004 0.000 0.752 295 L CB -0.362 41.642 42.059 -0.091 0.000 0.899 295 L HN 0.200 nan 8.230 nan 0.000 0.433 296 R N 0.576 121.098 120.500 0.037 0.000 2.091 296 R HA -0.202 4.018 4.340 -0.199 0.000 0.238 296 R C 2.281 178.616 176.300 0.059 0.000 1.136 296 R CA 1.631 57.761 56.100 0.051 0.000 0.959 296 R CB -0.003 30.320 30.300 0.038 0.000 0.856 296 R HN 0.326 nan 8.270 nan 0.000 0.437 297 K N -0.529 119.906 120.400 0.058 0.000 2.057 297 K HA -0.157 4.044 4.320 -0.199 0.000 0.206 297 K C 1.953 178.595 176.600 0.069 0.000 1.050 297 K CA 1.410 57.728 56.287 0.052 0.000 0.935 297 K CB -0.354 32.170 32.500 0.040 0.000 0.715 297 K HN 0.120 nan 8.250 nan 0.000 0.439 298 F N 2.923 122.833 119.950 -0.067 0.000 2.091 298 F HA -0.254 4.153 4.527 -0.199 0.000 0.299 298 F C 1.498 177.237 175.800 -0.102 0.000 1.103 298 F CA 1.770 59.716 58.000 -0.090 0.000 1.228 298 F CB -0.373 38.562 39.000 -0.108 0.000 0.984 298 F HN 0.076 nan 8.300 nan 0.000 0.477 299 N N -0.109 118.530 118.700 -0.102 0.000 2.171 299 N HA -0.102 4.518 4.740 -0.199 0.000 0.184 299 N C 2.027 177.532 175.510 -0.008 0.000 1.021 299 N CA 0.854 53.783 53.050 -0.202 0.000 0.854 299 N CB -0.370 38.102 38.487 -0.025 0.000 0.994 299 N HN 0.369 nan 8.380 nan 0.000 0.426 300 A N 1.548 124.381 122.820 0.021 0.000 1.877 300 A HA -0.110 4.091 4.320 -0.199 0.000 0.216 300 A C 2.162 179.736 177.584 -0.017 0.000 1.186 300 A CA 1.348 53.402 52.037 0.030 0.000 0.620 300 A CB -0.355 18.661 19.000 0.028 0.000 0.822 300 A HN 0.089 nan 8.150 nan 0.000 0.443 301 R N -0.273 120.188 120.500 -0.065 0.000 2.081 301 R HA -0.011 4.210 4.340 -0.199 0.000 0.235 301 R C 2.337 178.561 176.300 -0.126 0.000 1.131 301 R CA 1.598 57.646 56.100 -0.087 0.000 0.960 301 R CB -0.420 29.825 30.300 -0.092 0.000 0.856 301 R HN 0.572 nan 8.270 nan 0.000 0.436 302 R N 0.198 120.562 120.500 -0.227 0.000 2.092 302 R HA -0.039 4.181 4.340 -0.199 0.000 0.231 302 R C 1.028 177.304 176.300 -0.041 0.000 1.119 302 R CA 0.954 56.925 56.100 -0.216 0.000 0.970 302 R CB -0.157 29.902 30.300 -0.401 0.000 0.864 302 R HN 0.102 nan 8.270 nan 0.000 0.440 303 K N 0.000 120.422 120.400 0.037 0.000 2.780 303 K HA 0.000 4.200 4.320 -0.199 0.000 0.191 303 K CA 0.000 56.339 56.287 0.086 0.000 0.838 303 K CB 0.000 32.588 32.500 0.147 0.000 1.064 303 K HN 0.000 nan 8.250 nan 0.000 0.543