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 1f0x_1_A DATA FIRST_RESID 9 DATA SEQUENCE NKAFLNELAR LVGSSHLLTD PAKTARYRKG FRSGQGDALA VVFPGSLLEL DATA SEQUENCE WRVLKACVTA DKIILMQAAN TGLTEGSTPN GNDYDRDVVI ISTLRLDKLH DATA SEQUENCE VLGKGEQVLA YPGTTLYSLE KALKPLGREP HSVIGSSCIG ASVIGGICNN DATA SEQUENCE SGGSLVQRGP AYTEMSLFAR INEDGKLTLV NHLGIDLGET PEQILSKLDD DATA SEQUENCE DRIKDDDVRH DGRHAHDYDY VHRVRDIEAD TPARYNADPD RLFESSGCAG DATA SEQUENCE KLAVFAVRLD TFEAEKNQQV FYIGTNQPEV LTEIRRHILA NFENLPVAGE DATA SEQUENCE YMHRDIYDIA EXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXLP PRMKNWRDKY EHHLLLKMAG DGVGEAKSWL DATA SEQUENCE VDYFKQAEGD FFVCTPEEGS KAFLHRFAAA GAAIRYQAVH SDEVEDILAL DATA SEQUENCE DIALRRNDTE WYEHLPPEID SQLVHKLYYG HFMCYVFHQD YIVKKGVDVH DATA SEQUENCE ALKEQMLELL QQRGAQYPAE HNVGHLYKAP ETLQKFYREN DPTNSMNPGI DATA SEQUENCE GKTSKRKNW 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 9 N HA 0.000 nan 4.740 nan 0.000 0.220 9 N C 0.000 175.582 175.510 0.120 0.000 1.280 9 N CA 0.000 53.120 53.050 0.117 0.000 0.885 9 N CB 0.000 38.538 38.487 0.085 0.000 1.341 10 K N 0.487 120.929 120.400 0.071 0.000 2.148 10 K HA 0.164 4.483 4.320 -0.000 0.000 0.204 10 K C 1.714 178.340 176.600 0.044 0.000 1.050 10 K CA 1.303 57.617 56.287 0.045 0.000 0.942 10 K CB 0.011 32.528 32.500 0.028 0.000 0.724 10 K HN 0.240 nan 8.250 nan 0.000 0.446 11 A N 1.031 123.890 122.820 0.065 0.000 1.872 11 A HA -0.151 4.169 4.320 -0.000 0.000 0.214 11 A C 1.954 179.591 177.584 0.089 0.000 1.187 11 A CA 0.978 53.052 52.037 0.061 0.000 0.614 11 A CB -0.658 18.379 19.000 0.063 0.000 0.826 11 A HN 0.350 nan 8.150 nan 0.000 0.442 12 F N 1.120 121.061 119.950 -0.016 0.000 2.091 12 F HA -0.192 4.335 4.527 -0.000 0.000 0.299 12 F C 1.847 177.635 175.800 -0.020 0.000 1.103 12 F CA 1.807 59.794 58.000 -0.022 0.000 1.228 12 F CB -0.520 38.465 39.000 -0.026 0.000 0.984 12 F HN 0.143 nan 8.300 nan 0.000 0.477 13 L N 0.105 121.183 121.223 -0.241 0.000 2.083 13 L HA -0.255 4.085 4.340 -0.000 0.000 0.209 13 L C 2.125 178.856 176.870 -0.233 0.000 1.083 13 L CA 1.865 56.503 54.840 -0.336 0.000 0.752 13 L CB -1.005 40.976 42.059 -0.130 0.000 0.899 13 L HN 0.265 nan 8.230 nan 0.000 0.433 14 N N -0.378 118.246 118.700 -0.127 0.000 2.244 14 N HA -0.219 4.520 4.740 -0.000 0.000 0.183 14 N C 1.827 177.278 175.510 -0.098 0.000 1.016 14 N CA 0.817 53.816 53.050 -0.085 0.000 0.866 14 N CB 0.021 38.484 38.487 -0.040 0.000 0.980 14 N HN 0.385 nan 8.380 nan 0.000 0.430 15 E N 1.390 121.519 120.200 -0.118 0.000 2.077 15 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 15 E C 1.919 178.430 176.600 -0.149 0.000 0.989 15 E CA 0.716 57.056 56.400 -0.100 0.000 0.800 15 E CB 0.063 29.729 29.700 -0.057 0.000 0.746 15 E HN 0.322 nan 8.360 nan 0.000 0.452 16 L N 0.369 121.423 121.223 -0.282 0.000 2.017 16 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 16 L C 2.707 179.497 176.870 -0.133 0.000 1.073 16 L CA 1.087 55.772 54.840 -0.259 0.000 0.745 16 L CB -0.527 41.282 42.059 -0.418 0.000 0.894 16 L HN 0.221 nan 8.230 nan 0.000 0.432 17 A N 0.067 122.814 122.820 -0.121 0.000 2.019 17 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 17 A C 2.433 179.997 177.584 -0.033 0.000 1.164 17 A CA 1.686 53.687 52.037 -0.059 0.000 0.644 17 A CB -0.563 18.402 19.000 -0.059 0.000 0.805 17 A HN 0.400 nan 8.150 nan 0.000 0.449 18 R N -0.383 120.090 120.500 -0.044 0.000 2.119 18 R HA 0.064 4.404 4.340 -0.000 0.000 0.222 18 R C 1.673 177.967 176.300 -0.010 0.000 1.088 18 R CA 1.098 57.185 56.100 -0.022 0.000 0.984 18 R CB -0.303 29.983 30.300 -0.025 0.000 0.884 18 R HN 0.489 nan 8.270 nan 0.000 0.447 19 L N 0.483 121.693 121.223 -0.021 0.000 2.131 19 L HA -0.035 4.304 4.340 -0.000 0.000 0.206 19 L C 2.076 178.952 176.870 0.011 0.000 1.087 19 L CA 0.784 55.620 54.840 -0.007 0.000 0.767 19 L CB 0.111 42.157 42.059 -0.021 0.000 0.917 19 L HN 0.188 nan 8.230 nan 0.000 0.441 20 V N -4.352 115.575 119.914 0.023 0.000 3.556 20 V HA 0.607 4.727 4.120 -0.000 0.000 0.287 20 V C 0.686 176.886 176.094 0.177 0.000 1.422 20 V CA 0.079 62.419 62.300 0.067 0.000 1.038 20 V CB -0.184 31.678 31.823 0.065 0.000 0.850 20 V HN 0.349 nan 8.190 nan 0.000 0.437 21 G N 1.245 110.111 108.800 0.110 0.000 2.788 21 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.686 21 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.686 21 G C 0.405 175.321 174.900 0.026 0.000 1.147 21 G CA 0.316 45.471 45.100 0.092 0.000 0.755 21 G HN 1.365 nan 8.290 nan 0.000 0.634 22 S N -0.304 115.375 115.700 -0.035 0.000 2.419 22 S HA -0.094 4.375 4.470 -0.000 0.000 0.233 22 S C 2.566 177.099 174.600 -0.111 0.000 1.016 22 S CA 2.085 60.251 58.200 -0.056 0.000 0.974 22 S CB -0.299 62.869 63.200 -0.053 0.000 0.786 22 S HN 2.320 nan 8.310 nan 0.000 0.492 23 S N 0.746 116.302 115.700 -0.242 0.000 2.603 23 S HA -0.003 4.466 4.470 -0.000 0.000 0.229 23 S C 0.834 175.170 174.600 -0.440 0.000 0.972 23 S CA 0.186 58.166 58.200 -0.366 0.000 0.935 23 S CB -0.677 62.236 63.200 -0.480 0.000 0.769 23 S HN 0.740 nan 8.310 nan 0.000 0.536 24 H N 0.144 119.207 119.070 -0.013 0.000 2.512 24 H HA 0.519 5.075 4.556 -0.000 0.000 0.276 24 H C -0.641 174.805 175.328 0.197 0.000 1.126 24 H CA -0.441 55.637 56.048 0.050 0.000 1.060 24 H CB 0.351 30.152 29.762 0.064 0.000 1.646 24 H HN 0.343 nan 8.280 nan 0.000 0.571 25 L N 1.088 122.418 121.223 0.178 0.000 2.436 25 L HA 0.470 4.810 4.340 -0.000 0.000 0.268 25 L C -1.700 175.234 176.870 0.106 0.000 0.974 25 L CA -0.599 54.320 54.840 0.131 0.000 0.826 25 L CB 2.007 44.079 42.059 0.021 0.000 1.291 25 L HN -0.014 nan 8.230 nan 0.000 0.406 26 L N 4.393 125.693 121.223 0.128 0.000 2.385 26 L HA 0.630 4.970 4.340 -0.000 0.000 0.273 26 L C 0.413 177.321 176.870 0.064 0.000 0.990 26 L CA -0.031 54.875 54.840 0.110 0.000 0.821 26 L CB 2.200 44.377 42.059 0.196 0.000 1.279 26 L HN 0.842 nan 8.230 nan 0.000 0.412 27 T N -3.803 110.781 114.554 0.051 0.000 3.010 27 T HA 0.047 4.396 4.350 -0.000 0.000 0.253 27 T C 0.355 175.083 174.700 0.046 0.000 0.939 27 T CA -0.263 61.860 62.100 0.039 0.000 0.910 27 T CB 0.169 69.049 68.868 0.020 0.000 1.226 27 T HN 0.393 nan 8.240 nan 0.000 0.508 28 D N 3.877 124.306 120.400 0.048 0.000 2.389 28 D HA 0.192 4.832 4.640 -0.000 0.000 0.263 28 D C -1.498 174.837 176.300 0.059 0.000 1.255 28 D CA -2.050 51.978 54.000 0.046 0.000 0.914 28 D CB 1.354 42.178 40.800 0.039 0.000 1.116 28 D HN 0.007 nan 8.370 nan 0.000 0.502 29 P HA -0.245 nan 4.420 nan 0.000 0.218 29 P C 0.929 178.261 177.300 0.054 0.000 1.154 29 P CA 2.292 65.423 63.100 0.052 0.000 0.872 29 P CB 0.127 31.850 31.700 0.038 0.000 0.790 30 A N -1.093 121.753 122.820 0.044 0.000 2.015 30 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 30 A C 2.023 179.637 177.584 0.050 0.000 1.163 30 A CA 1.556 53.615 52.037 0.036 0.000 0.646 30 A CB -0.671 18.344 19.000 0.025 0.000 0.806 30 A HN 0.071 nan 8.150 nan 0.000 0.448 31 K N -0.511 119.933 120.400 0.075 0.000 2.262 31 K HA -0.007 4.312 4.320 -0.000 0.000 0.200 31 K C 1.896 178.619 176.600 0.204 0.000 1.049 31 K CA 1.555 57.910 56.287 0.114 0.000 0.979 31 K CB -0.610 31.958 32.500 0.113 0.000 0.773 31 K HN 0.671 nan 8.250 nan 0.000 0.474 32 T N -1.916 112.754 114.554 0.194 0.000 3.081 32 T HA 0.223 4.573 4.350 -0.000 0.000 0.250 32 T C 1.966 176.798 174.700 0.220 0.000 1.100 32 T CA 0.602 62.877 62.100 0.292 0.000 1.038 32 T CB 0.170 69.151 68.868 0.188 0.000 0.962 32 T HN 0.021 nan 8.240 nan 0.000 0.516 33 A N 2.595 125.478 122.820 0.106 0.000 1.940 33 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 33 A C 2.466 180.039 177.584 -0.018 0.000 1.176 33 A CA 1.723 53.786 52.037 0.044 0.000 0.631 33 A CB -0.856 18.154 19.000 0.017 0.000 0.814 33 A HN 0.570 nan 8.150 nan 0.000 0.446 34 R N -1.681 118.752 120.500 -0.112 0.000 2.159 34 R HA -0.188 4.152 4.340 -0.000 0.000 0.237 34 R C 0.986 177.001 176.300 -0.475 0.000 1.131 34 R CA 1.990 57.877 56.100 -0.356 0.000 0.982 34 R CB -0.297 29.664 30.300 -0.565 0.000 0.868 34 R HN 0.652 nan 8.270 nan 0.000 0.453 35 Y N -1.503 118.840 120.300 0.072 0.000 2.467 35 Y HA 0.308 4.858 4.550 -0.000 0.000 0.250 35 Y C 1.535 177.460 175.900 0.042 0.000 1.155 35 Y CA -0.286 57.852 58.100 0.064 0.000 1.249 35 Y CB 0.566 39.061 38.460 0.059 0.000 1.146 35 Y HN -0.090 nan 8.280 nan 0.000 0.524 36 R N 0.547 121.128 120.500 0.135 0.000 2.334 36 R HA 0.110 4.450 4.340 -0.000 0.000 0.212 36 R C 0.444 176.785 176.300 0.068 0.000 0.897 36 R CA 0.008 56.167 56.100 0.099 0.000 1.056 36 R CB 0.503 30.855 30.300 0.086 0.000 1.046 36 R HN -0.003 nan 8.270 nan 0.000 0.513 37 K N 1.033 121.461 120.400 0.046 0.000 2.235 37 K HA 0.284 4.604 4.320 -0.000 0.000 0.266 37 K C -0.218 176.410 176.600 0.046 0.000 0.980 37 K CA -0.424 55.881 56.287 0.030 0.000 0.849 37 K CB 1.571 34.066 32.500 -0.007 0.000 1.098 37 K HN 0.010 nan 8.250 nan 0.000 0.445 38 G N 2.567 111.407 108.800 0.067 0.000 2.569 38 G HA2 0.022 3.982 3.960 -0.000 0.000 0.249 38 G HA3 0.022 3.982 3.960 -0.000 0.000 0.249 38 G C 0.312 175.271 174.900 0.097 0.000 1.216 38 G CA -0.595 44.569 45.100 0.108 0.000 0.845 38 G HN 0.773 nan 8.290 nan 0.000 0.568 39 F N 0.385 120.350 119.950 0.025 0.000 2.095 39 F HA -0.082 4.445 4.527 -0.000 0.000 0.298 39 F C 2.656 178.467 175.800 0.018 0.000 1.104 39 F CA 2.165 60.173 58.000 0.013 0.000 1.232 39 F CB 0.266 39.267 39.000 0.003 0.000 0.987 39 F HN 0.480 nan 8.300 nan 0.000 0.475 40 R N -0.777 119.847 120.500 0.206 0.000 2.191 40 R HA 0.192 4.532 4.340 -0.000 0.000 0.196 40 R C -0.205 176.137 176.300 0.070 0.000 0.991 40 R CA 0.816 56.989 56.100 0.122 0.000 1.075 40 R CB 0.320 30.732 30.300 0.186 0.000 1.040 40 R HN 0.359 nan 8.270 nan 0.000 0.526 41 S N -1.986 113.768 115.700 0.089 0.000 2.661 41 S HA 0.644 5.114 4.470 -0.000 0.000 0.268 41 S C -0.725 173.925 174.600 0.083 0.000 1.162 41 S CA -0.380 57.862 58.200 0.070 0.000 0.817 41 S CB 1.390 64.635 63.200 0.074 0.000 1.141 41 S HN 0.503 nan 8.310 nan 0.000 0.477 42 G N -0.194 108.647 108.800 0.067 0.000 3.055 42 G HA2 0.355 4.315 3.960 -0.000 0.000 0.686 42 G HA3 0.355 4.315 3.960 -0.000 0.000 0.686 42 G C -1.042 173.892 174.900 0.057 0.000 1.087 42 G CA -0.080 45.064 45.100 0.073 0.000 0.779 42 G HN 1.117 nan 8.290 nan 0.000 0.599 43 Q N 0.028 119.853 119.800 0.041 0.000 2.545 43 Q HA 0.712 5.052 4.340 -0.000 0.000 0.273 43 Q C -0.118 175.907 176.000 0.042 0.000 0.975 43 Q CA 0.049 55.877 55.803 0.041 0.000 0.876 43 Q CB 1.837 30.591 28.738 0.028 0.000 1.472 43 Q HN 2.263 nan 8.270 nan 0.000 0.389 44 G N 1.450 110.284 108.800 0.057 0.000 2.559 44 G HA2 0.410 4.369 3.960 -0.000 0.000 0.291 44 G HA3 0.410 4.369 3.960 -0.000 0.000 0.291 44 G C -1.712 173.230 174.900 0.070 0.000 1.424 44 G CA -0.665 44.481 45.100 0.076 0.000 0.786 44 G HN 0.505 nan 8.290 nan 0.000 0.485 45 D N -0.038 120.407 120.400 0.076 0.000 2.312 45 D HA 0.668 5.308 4.640 -0.000 0.000 0.248 45 D C 0.257 176.578 176.300 0.036 0.000 1.086 45 D CA 0.538 54.572 54.000 0.057 0.000 0.948 45 D CB 1.829 42.663 40.800 0.057 0.000 1.162 45 D HN 0.741 nan 8.370 nan 0.000 0.446 46 A N 0.978 123.814 122.820 0.025 0.000 2.520 46 A HA 0.307 4.627 4.320 -0.000 0.000 0.298 46 A C 0.329 177.923 177.584 0.016 0.000 1.051 46 A CA -0.607 51.428 52.037 -0.002 0.000 0.690 46 A CB 1.152 20.147 19.000 -0.008 0.000 1.281 46 A HN 0.443 nan 8.150 nan 0.000 0.402 47 L N 1.652 122.885 121.223 0.016 0.000 2.093 47 L HA 0.418 4.758 4.340 -0.000 0.000 0.208 47 L C 0.780 177.675 176.870 0.043 0.000 1.085 47 L CA 2.680 57.546 54.840 0.043 0.000 0.755 47 L CB -0.203 41.900 42.059 0.073 0.000 0.904 47 L HN 1.329 nan 8.230 nan 0.000 0.435 48 A N -2.180 120.654 122.820 0.025 0.000 2.612 48 A HA 0.652 4.972 4.320 -0.000 0.000 0.293 48 A C -1.572 175.971 177.584 -0.067 0.000 1.075 48 A CA -0.462 51.572 52.037 -0.005 0.000 0.680 48 A CB 1.246 20.239 19.000 -0.011 0.000 1.279 48 A HN -0.175 nan 8.150 nan 0.000 0.411 49 V N 0.942 120.786 119.914 -0.117 0.000 2.444 49 V HA 0.663 4.783 4.120 -0.000 0.000 0.294 49 V C -0.394 175.464 176.094 -0.394 0.000 1.022 49 V CA -0.602 61.499 62.300 -0.331 0.000 0.850 49 V CB 1.256 32.795 31.823 -0.474 0.000 0.992 49 V HN 1.099 nan 8.190 nan 0.000 0.426 50 V N 5.944 125.559 119.914 -0.498 0.000 2.715 50 V HA 0.686 4.806 4.120 -0.000 0.000 0.310 50 V C -1.350 174.406 176.094 -0.563 0.000 1.054 50 V CA -0.472 61.628 62.300 -0.334 0.000 0.928 50 V CB 1.964 33.686 31.823 -0.168 0.000 1.007 50 V HN 0.693 nan 8.190 nan 0.000 0.437 51 F N 7.156 127.052 119.950 -0.089 0.000 2.453 51 F HA 0.494 5.021 4.527 -0.000 0.000 0.358 51 F C -2.100 173.627 175.800 -0.122 0.000 1.129 51 F CA -2.529 55.413 58.000 -0.097 0.000 1.200 51 F CB 0.925 39.888 39.000 -0.062 0.000 1.431 51 F HN 0.354 nan 8.300 nan 0.000 0.503 52 P HA 0.111 nan 4.420 nan 0.000 0.269 52 P C 0.706 177.961 177.300 -0.075 0.000 1.215 52 P CA 0.184 63.254 63.100 -0.049 0.000 0.780 52 P CB 1.380 33.049 31.700 -0.051 0.000 0.898 53 G N 0.069 108.802 108.800 -0.113 0.000 3.126 53 G HA2 0.199 4.159 3.960 -0.000 0.000 0.224 53 G HA3 0.199 4.159 3.960 -0.000 0.000 0.224 53 G C 0.178 175.035 174.900 -0.072 0.000 1.142 53 G CA 0.136 45.163 45.100 -0.123 0.000 0.759 53 G HN 0.710 nan 8.290 nan 0.000 0.550 54 S N -1.279 114.392 115.700 -0.048 0.000 2.607 54 S HA 0.481 4.951 4.470 -0.000 0.000 0.273 54 S C 0.708 175.306 174.600 -0.004 0.000 1.148 54 S CA -0.738 57.439 58.200 -0.038 0.000 0.833 54 S CB 1.287 64.474 63.200 -0.022 0.000 1.130 54 S HN -0.106 nan 8.310 nan 0.000 0.470 55 L N 0.647 121.873 121.223 0.004 0.000 2.141 55 L HA -0.011 4.329 4.340 -0.000 0.000 0.209 55 L C 2.376 179.401 176.870 0.259 0.000 1.094 55 L CA 0.894 55.816 54.840 0.137 0.000 0.763 55 L CB -0.543 41.622 42.059 0.177 0.000 0.908 55 L HN 0.734 nan 8.230 nan 0.000 0.437 56 L N 0.001 121.312 121.223 0.147 0.000 2.083 56 L HA -0.183 4.157 4.340 -0.000 0.000 0.209 56 L C 2.333 179.332 176.870 0.214 0.000 1.083 56 L CA 1.735 56.684 54.840 0.183 0.000 0.752 56 L CB -0.445 41.667 42.059 0.089 0.000 0.899 56 L HN 0.200 nan 8.230 nan 0.000 0.433 57 E N -0.820 119.454 120.200 0.123 0.000 2.106 57 E HA -0.231 4.119 4.350 -0.000 0.000 0.192 57 E C 2.088 178.746 176.600 0.096 0.000 0.984 57 E CA 1.217 57.667 56.400 0.084 0.000 0.806 57 E CB -0.274 29.440 29.700 0.024 0.000 0.750 57 E HN 0.422 nan 8.360 nan 0.000 0.458 58 L N 1.094 122.382 121.223 0.109 0.000 2.012 58 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 58 L C 1.992 179.001 176.870 0.231 0.000 1.073 58 L CA 1.793 56.668 54.840 0.058 0.000 0.748 58 L CB -0.734 41.239 42.059 -0.142 0.000 0.891 58 L HN 0.356 nan 8.230 nan 0.000 0.431 59 W N 0.841 122.310 121.300 0.281 0.000 2.335 59 W HA -0.262 4.398 4.660 -0.000 0.000 0.311 59 W C 2.413 179.012 176.519 0.134 0.000 1.213 59 W CA 1.870 59.389 57.345 0.291 0.000 1.274 59 W CB -0.109 29.457 29.460 0.177 0.000 1.148 59 W HN 0.179 nan 8.180 nan 0.000 0.498 60 R N -0.166 120.378 120.500 0.072 0.000 2.092 60 R HA -0.133 4.207 4.340 -0.000 0.000 0.231 60 R C 2.128 178.369 176.300 -0.098 0.000 1.119 60 R CA 1.592 57.645 56.100 -0.078 0.000 0.970 60 R CB -0.799 29.524 30.300 0.038 0.000 0.864 60 R HN 0.079 nan 8.270 nan 0.000 0.440 61 V N 1.509 121.399 119.914 -0.040 0.000 2.295 61 V HA -0.233 3.886 4.120 -0.000 0.000 0.246 61 V C 2.263 178.328 176.094 -0.049 0.000 1.049 61 V CA 1.663 63.941 62.300 -0.037 0.000 1.024 61 V CB -0.384 31.417 31.823 -0.036 0.000 0.648 61 V HN 0.270 nan 8.190 nan 0.000 0.447 62 L N -0.570 120.600 121.223 -0.088 0.000 2.042 62 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 62 L C 2.589 179.333 176.870 -0.211 0.000 1.076 62 L CA 1.829 56.599 54.840 -0.118 0.000 0.749 62 L CB -0.617 41.389 42.059 -0.088 0.000 0.893 62 L HN 0.268 nan 8.230 nan 0.000 0.432 63 K N -0.197 119.976 120.400 -0.378 0.000 2.057 63 K HA -0.162 4.158 4.320 -0.000 0.000 0.207 63 K C 2.219 178.724 176.600 -0.157 0.000 1.049 63 K CA 1.385 57.451 56.287 -0.369 0.000 0.931 63 K CB -0.256 31.951 32.500 -0.488 0.000 0.714 63 K HN 0.308 nan 8.250 nan 0.000 0.440 64 A N 0.698 123.480 122.820 -0.063 0.000 1.933 64 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 64 A C 2.343 180.025 177.584 0.164 0.000 1.175 64 A CA 1.409 53.503 52.037 0.095 0.000 0.628 64 A CB -0.844 18.249 19.000 0.155 0.000 0.814 64 A HN 0.415 nan 8.150 nan 0.000 0.444 65 C N -1.406 117.961 119.300 0.112 0.000 2.446 65 C HA -0.026 4.433 4.460 -0.000 0.000 0.277 65 C C 2.724 177.624 174.990 -0.151 0.000 1.275 65 C CA 0.964 59.966 59.018 -0.026 0.000 1.727 65 C CB -1.103 26.645 27.740 0.013 0.000 2.010 65 C HN 0.456 nan 8.230 nan 0.000 0.486 66 V N 1.601 121.446 119.914 -0.115 0.000 2.427 66 V HA -0.176 3.943 4.120 -0.000 0.000 0.248 66 V C 2.700 178.723 176.094 -0.118 0.000 1.051 66 V CA 2.523 64.753 62.300 -0.117 0.000 1.048 66 V CB -1.209 30.544 31.823 -0.115 0.000 0.666 66 V HN 0.807 nan 8.190 nan 0.000 0.456 67 T N -1.460 113.029 114.554 -0.109 0.000 2.995 67 T HA 0.041 4.391 4.350 -0.000 0.000 0.269 67 T C 1.516 176.144 174.700 -0.120 0.000 1.091 67 T CA 1.107 63.153 62.100 -0.090 0.000 1.128 67 T CB -0.175 68.660 68.868 -0.056 0.000 0.891 67 T HN 0.429 nan 8.240 nan 0.000 0.492 68 A N 1.116 123.809 122.820 -0.212 0.000 2.379 68 A HA 0.377 4.697 4.320 -0.000 0.000 0.236 68 A C 0.774 178.172 177.584 -0.311 0.000 1.272 68 A CA 0.378 52.218 52.037 -0.328 0.000 0.886 68 A CB -0.742 17.814 19.000 -0.741 0.000 0.962 68 A HN 0.491 nan 8.150 nan 0.000 0.504 69 D N -0.018 120.253 120.400 -0.215 0.000 2.697 69 D HA -0.134 4.506 4.640 -0.000 0.000 0.235 69 D C -0.124 176.065 176.300 -0.185 0.000 1.167 69 D CA 0.897 54.801 54.000 -0.160 0.000 0.656 69 D CB -0.695 40.039 40.800 -0.109 0.000 1.025 69 D HN 0.346 nan 8.370 nan 0.000 0.419 70 K N 0.362 120.619 120.400 -0.240 0.000 2.139 70 K HA 0.542 4.862 4.320 -0.000 0.000 0.243 70 K C 0.770 177.290 176.600 -0.134 0.000 0.983 70 K CA -0.910 55.246 56.287 -0.220 0.000 0.890 70 K CB 0.899 33.213 32.500 -0.311 0.000 1.090 70 K HN 0.211 nan 8.250 nan 0.000 0.445 71 I N 2.042 122.540 120.570 -0.120 0.000 2.396 71 I HA 0.238 4.408 4.170 -0.000 0.000 0.292 71 I C 0.103 176.150 176.117 -0.116 0.000 0.999 71 I CA -0.503 60.731 61.300 -0.109 0.000 1.310 71 I CB 0.660 38.566 38.000 -0.156 0.000 1.404 71 I HN 0.250 nan 8.210 nan 0.000 0.496 72 I N 6.966 127.484 120.570 -0.088 0.000 2.378 72 I HA 0.257 4.427 4.170 -0.000 0.000 0.291 72 I C -0.900 175.170 176.117 -0.078 0.000 0.992 72 I CA -0.672 60.582 61.300 -0.075 0.000 1.154 72 I CB 1.761 39.730 38.000 -0.050 0.000 1.315 72 I HN 0.282 nan 8.210 nan 0.000 0.448 73 L N 8.192 129.364 121.223 -0.086 0.000 2.353 73 L HA 0.478 4.818 4.340 -0.000 0.000 0.270 73 L C -0.443 176.389 176.870 -0.065 0.000 1.003 73 L CA -0.666 54.133 54.840 -0.069 0.000 0.862 73 L CB 1.025 43.039 42.059 -0.076 0.000 1.221 73 L HN 0.457 nan 8.230 nan 0.000 0.430 74 M N 4.039 123.609 119.600 -0.051 0.000 2.219 74 M HA 0.290 4.769 4.480 -0.000 0.000 0.353 74 M C -0.135 176.146 176.300 -0.033 0.000 1.304 74 M CA 0.593 55.861 55.300 -0.053 0.000 1.115 74 M CB 0.520 33.097 32.600 -0.038 0.000 1.664 74 M HN 0.675 nan 8.290 nan 0.000 0.459 75 Q N 1.765 121.540 119.800 -0.041 0.000 2.315 75 Q HA 0.667 5.007 4.340 -0.000 0.000 0.273 75 Q C -1.677 174.330 176.000 0.012 0.000 1.053 75 Q CA -0.450 55.353 55.803 0.001 0.000 0.817 75 Q CB 2.240 30.987 28.738 0.015 0.000 1.326 75 Q HN 0.805 nan 8.270 nan 0.000 0.423 76 A N 2.715 125.561 122.820 0.044 0.000 3.047 76 A HA 0.687 5.007 4.320 -0.000 0.000 0.337 76 A C 0.551 178.188 177.584 0.088 0.000 1.143 76 A CA 0.464 52.537 52.037 0.060 0.000 0.905 76 A CB -0.190 18.841 19.000 0.052 0.000 1.088 76 A HN 1.436 nan 8.150 nan 0.000 0.488 77 A N 1.218 124.114 122.820 0.127 0.000 3.558 77 A HA -0.246 4.074 4.320 -0.000 0.000 0.227 77 A C 0.927 178.580 177.584 0.115 0.000 0.781 77 A CA 1.028 53.135 52.037 0.116 0.000 1.717 77 A CB -2.383 16.662 19.000 0.074 0.000 0.951 77 A HN 1.972 nan 8.150 nan 0.000 0.682 78 N N -0.717 118.045 118.700 0.103 0.000 2.727 78 N HA -0.213 4.527 4.740 -0.000 0.000 0.251 78 N C 0.488 176.073 175.510 0.126 0.000 1.040 78 N CA 1.678 54.800 53.050 0.120 0.000 0.712 78 N CB -1.096 37.484 38.487 0.155 0.000 0.912 78 N HN 1.538 nan 8.380 nan 0.000 0.545 79 T N -2.929 111.637 114.554 0.021 0.000 3.054 79 T HA 0.268 4.618 4.350 -0.000 0.000 0.255 79 T C 1.162 175.785 174.700 -0.129 0.000 1.035 79 T CA 0.287 62.299 62.100 -0.148 0.000 0.941 79 T CB 0.567 69.258 68.868 -0.296 0.000 1.026 79 T HN 0.400 nan 8.240 nan 0.000 0.533 80 G N 1.177 109.970 108.800 -0.012 0.000 2.321 80 G HA2 0.364 4.324 3.960 -0.000 0.000 0.237 80 G HA3 0.364 4.324 3.960 -0.000 0.000 0.237 80 G C 0.471 175.380 174.900 0.015 0.000 1.282 80 G CA -0.399 44.703 45.100 0.003 0.000 0.886 80 G HN 0.504 nan 8.290 nan 0.000 0.528 81 L N 1.478 122.670 121.223 -0.053 0.000 2.640 81 L HA 0.133 4.472 4.340 -0.000 0.000 0.230 81 L C 1.986 178.912 176.870 0.093 0.000 1.123 81 L CA 0.791 55.609 54.840 -0.036 0.000 0.900 81 L CB 0.372 42.233 42.059 -0.331 0.000 1.146 81 L HN 0.746 nan 8.230 nan 0.000 0.484 82 T N -4.832 109.810 114.554 0.145 0.000 3.296 82 T HA 0.234 4.584 4.350 -0.000 0.000 0.285 82 T C 0.481 175.300 174.700 0.199 0.000 1.014 82 T CA -0.340 61.888 62.100 0.213 0.000 0.920 82 T CB 0.188 69.251 68.868 0.325 0.000 1.143 82 T HN 0.322 nan 8.240 nan 0.000 0.522 83 E N -0.311 120.001 120.200 0.187 0.000 3.673 83 E HA -0.178 4.172 4.350 -0.000 0.000 0.309 83 E C 1.116 177.893 176.600 0.295 0.000 0.819 83 E CA 0.640 57.180 56.400 0.233 0.000 1.111 83 E CB -1.796 28.061 29.700 0.261 0.000 1.561 83 E HN 0.682 nan 8.360 nan 0.000 0.450 84 G N 0.142 109.045 108.800 0.172 0.000 3.124 84 G HA2 0.115 4.075 3.960 -0.000 0.000 0.212 84 G HA3 0.115 4.075 3.960 -0.000 0.000 0.212 84 G C 0.843 175.804 174.900 0.102 0.000 1.181 84 G CA 0.580 45.732 45.100 0.087 0.000 0.803 84 G HN 0.202 nan 8.290 nan 0.000 0.529 85 S N -0.295 115.482 115.700 0.128 0.000 2.701 85 S HA 0.196 4.666 4.470 -0.000 0.000 0.242 85 S C 0.579 175.246 174.600 0.112 0.000 1.025 85 S CA -0.033 58.228 58.200 0.101 0.000 1.016 85 S CB 0.772 64.028 63.200 0.092 0.000 0.977 85 S HN 0.499 nan 8.310 nan 0.000 0.546 86 T N -0.043 114.597 114.554 0.144 0.000 2.901 86 T HA 0.617 4.967 4.350 -0.000 0.000 0.293 86 T C -3.461 171.323 174.700 0.140 0.000 1.084 86 T CA -2.570 59.605 62.100 0.125 0.000 1.008 86 T CB 1.326 70.264 68.868 0.118 0.000 1.170 86 T HN -0.288 nan 8.240 nan 0.000 0.509 87 P HA 0.153 nan 4.420 nan 0.000 0.267 87 P C -0.574 176.811 177.300 0.141 0.000 1.200 87 P CA -0.319 62.859 63.100 0.130 0.000 0.772 87 P CB 0.306 32.050 31.700 0.073 0.000 0.855 88 N N 2.204 120.990 118.700 0.143 0.000 2.621 88 N HA 0.353 5.093 4.740 -0.000 0.000 0.237 88 N C 0.306 175.737 175.510 -0.132 0.000 0.997 88 N CA 0.007 52.940 53.050 -0.196 0.000 0.918 88 N CB 0.140 38.057 38.487 -0.949 0.000 1.122 88 N HN 0.637 nan 8.380 nan 0.000 0.510 89 G N 3.565 112.339 108.800 -0.043 0.000 2.645 89 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.239 89 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.239 89 G C -0.015 174.911 174.900 0.043 0.000 1.331 89 G CA -0.201 44.874 45.100 -0.041 0.000 0.890 89 G HN 0.659 nan 8.290 nan 0.000 0.572 90 N N 0.991 119.696 118.700 0.008 0.000 2.143 90 N HA 0.132 4.872 4.740 -0.000 0.000 0.222 90 N C 0.759 176.300 175.510 0.052 0.000 1.264 90 N CA 0.811 53.910 53.050 0.081 0.000 0.897 90 N CB 0.483 39.000 38.487 0.050 0.000 1.092 90 N HN 0.735 nan 8.380 nan 0.000 0.516 91 D N -0.036 120.314 120.400 -0.083 0.000 2.504 91 D HA -0.080 4.560 4.640 -0.000 0.000 0.243 91 D C -0.195 176.030 176.300 -0.126 0.000 1.203 91 D CA -0.319 53.617 54.000 -0.107 0.000 0.847 91 D CB -0.814 39.894 40.800 -0.153 0.000 0.973 91 D HN 0.131 nan 8.370 nan 0.000 0.490 92 Y N 1.355 121.643 120.300 -0.019 0.000 2.336 92 Y HA 0.079 4.629 4.550 -0.000 0.000 0.331 92 Y C 1.711 177.607 175.900 -0.007 0.000 1.211 92 Y CA -0.562 57.531 58.100 -0.012 0.000 1.346 92 Y CB 0.909 39.363 38.460 -0.010 0.000 1.271 92 Y HN -0.093 nan 8.280 nan 0.000 0.538 93 D N 0.378 120.869 120.400 0.152 0.000 2.348 93 D HA -0.042 4.598 4.640 -0.000 0.000 0.216 93 D C 0.068 176.412 176.300 0.073 0.000 0.970 93 D CA 0.760 54.813 54.000 0.089 0.000 0.889 93 D CB 0.170 41.015 40.800 0.076 0.000 0.912 93 D HN 0.475 nan 8.370 nan 0.000 0.524 94 R N -0.416 120.134 120.500 0.083 0.000 2.855 94 R HA 0.319 4.659 4.340 -0.000 0.000 0.266 94 R C -0.915 175.386 176.300 0.003 0.000 1.034 94 R CA -0.926 55.186 56.100 0.020 0.000 0.944 94 R CB 1.176 31.470 30.300 -0.010 0.000 1.219 94 R HN -0.091 nan 8.270 nan 0.000 0.474 95 D N 0.685 121.063 120.400 -0.037 0.000 2.382 95 D HA 0.129 4.768 4.640 -0.000 0.000 0.240 95 D C -0.451 175.789 176.300 -0.101 0.000 1.146 95 D CA 0.254 54.227 54.000 -0.046 0.000 0.897 95 D CB 1.147 41.923 40.800 -0.039 0.000 1.197 95 D HN -0.018 nan 8.370 nan 0.000 0.432 96 V N 1.930 121.770 119.914 -0.123 0.000 2.435 96 V HA 0.270 4.390 4.120 -0.000 0.000 0.290 96 V C 0.165 176.202 176.094 -0.095 0.000 1.030 96 V CA -0.722 61.463 62.300 -0.192 0.000 0.881 96 V CB 1.961 33.574 31.823 -0.349 0.000 0.983 96 V HN 0.214 nan 8.190 nan 0.000 0.445 97 V N 6.472 126.339 119.914 -0.078 0.000 2.378 97 V HA 0.467 4.587 4.120 -0.000 0.000 0.288 97 V C -0.089 175.956 176.094 -0.081 0.000 1.016 97 V CA -0.402 61.882 62.300 -0.026 0.000 0.840 97 V CB 1.691 33.553 31.823 0.065 0.000 0.994 97 V HN 0.668 nan 8.190 nan 0.000 0.431 98 I N 6.028 126.533 120.570 -0.109 0.000 2.325 98 I HA 0.385 4.554 4.170 -0.000 0.000 0.291 98 I C -0.268 175.713 176.117 -0.226 0.000 1.019 98 I CA -0.123 61.091 61.300 -0.143 0.000 1.302 98 I CB 1.138 39.061 38.000 -0.128 0.000 1.401 98 I HN 0.438 nan 8.210 nan 0.000 0.485 99 I N 5.744 126.194 120.570 -0.200 0.000 2.328 99 I HA 0.134 4.304 4.170 -0.000 0.000 0.287 99 I C 0.399 176.349 176.117 -0.278 0.000 1.012 99 I CA -0.090 61.059 61.300 -0.251 0.000 1.195 99 I CB 1.403 39.305 38.000 -0.165 0.000 1.350 99 I HN 0.498 nan 8.210 nan 0.000 0.464 100 S N 3.581 119.001 115.700 -0.466 0.000 2.489 100 S HA 0.178 4.648 4.470 -0.000 0.000 0.277 100 S C 1.103 175.591 174.600 -0.187 0.000 1.230 100 S CA -0.532 57.455 58.200 -0.354 0.000 1.053 100 S CB 0.566 63.390 63.200 -0.627 0.000 0.955 100 S HN 0.753 nan 8.310 nan 0.000 0.488 101 T N 3.562 118.073 114.554 -0.072 0.000 3.163 101 T HA 0.220 4.570 4.350 -0.000 0.000 0.252 101 T C 1.418 176.140 174.700 0.037 0.000 1.056 101 T CA -0.081 61.999 62.100 -0.034 0.000 0.947 101 T CB -0.370 68.476 68.868 -0.037 0.000 1.016 101 T HN 0.596 nan 8.240 nan 0.000 0.554 102 L N 0.163 121.443 121.223 0.094 0.000 2.456 102 L HA 0.135 4.475 4.340 -0.000 0.000 0.224 102 L C 2.774 179.707 176.870 0.105 0.000 1.148 102 L CA 0.758 55.669 54.840 0.119 0.000 0.825 102 L CB -0.395 41.762 42.059 0.164 0.000 0.937 102 L HN 0.240 nan 8.230 nan 0.000 0.450 103 R N 0.026 120.584 120.500 0.096 0.000 2.275 103 R HA 0.096 4.436 4.340 -0.000 0.000 0.199 103 R C 0.606 176.927 176.300 0.034 0.000 0.989 103 R CA 0.282 56.414 56.100 0.054 0.000 1.016 103 R CB 0.023 30.332 30.300 0.016 0.000 0.918 103 R HN 0.303 nan 8.270 nan 0.000 0.473 104 L N 3.017 124.263 121.223 0.039 0.000 2.480 104 L HA 0.082 4.421 4.340 -0.000 0.000 0.243 104 L C 0.101 177.037 176.870 0.109 0.000 1.315 104 L CA -0.280 54.583 54.840 0.038 0.000 1.231 104 L CB 0.045 42.113 42.059 0.016 0.000 1.444 104 L HN 0.104 nan 8.230 nan 0.000 0.409 105 D N -0.903 119.560 120.400 0.105 0.000 2.463 105 D HA 0.046 4.686 4.640 -0.000 0.000 0.224 105 D C 0.464 176.869 176.300 0.176 0.000 1.174 105 D CA -0.317 53.766 54.000 0.138 0.000 0.829 105 D CB 0.266 41.128 40.800 0.104 0.000 0.993 105 D HN 0.230 nan 8.370 nan 0.000 0.497 106 K N -0.260 120.281 120.400 0.235 0.000 2.136 106 K HA 0.454 4.774 4.320 -0.000 0.000 0.237 106 K C -0.522 176.308 176.600 0.383 0.000 1.048 106 K CA -0.706 55.752 56.287 0.285 0.000 0.880 106 K CB 0.769 33.425 32.500 0.260 0.000 1.105 106 K HN 0.045 nan 8.250 nan 0.000 0.507 107 L N 0.443 121.836 121.223 0.284 0.000 2.513 107 L HA 0.249 4.589 4.340 -0.000 0.000 0.261 107 L C -1.645 175.311 176.870 0.143 0.000 0.945 107 L CA -0.328 54.581 54.840 0.114 0.000 0.848 107 L CB 1.903 43.999 42.059 0.063 0.000 1.334 107 L HN 0.667 nan 8.230 nan 0.000 0.407 108 H N 4.563 123.610 119.070 -0.038 0.000 2.589 108 H HA 0.583 5.139 4.556 -0.000 0.000 0.335 108 H C -1.497 173.816 175.328 -0.025 0.000 1.019 108 H CA -0.509 55.550 56.048 0.018 0.000 1.213 108 H CB 1.884 31.688 29.762 0.071 0.000 1.472 108 H HN 0.506 nan 8.280 nan 0.000 0.508 109 V N 7.440 127.080 119.914 -0.457 0.000 2.461 109 V HA 0.145 4.264 4.120 -0.000 0.000 0.275 109 V C 0.566 176.469 176.094 -0.317 0.000 1.047 109 V CA -0.450 61.682 62.300 -0.278 0.000 0.955 109 V CB 1.092 32.796 31.823 -0.198 0.000 0.988 109 V HN 0.559 nan 8.190 nan 0.000 0.471 110 L N 4.822 125.994 121.223 -0.086 0.000 2.334 110 L HA 0.691 5.031 4.340 -0.000 0.000 0.277 110 L C 1.359 178.228 176.870 -0.002 0.000 1.075 110 L CA 0.645 55.496 54.840 0.019 0.000 0.804 110 L CB 1.016 43.117 42.059 0.069 0.000 1.174 110 L HN 0.908 nan 8.230 nan 0.000 0.438 111 G N 2.531 111.347 108.800 0.027 0.000 2.651 111 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.315 111 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.315 111 G C 0.569 175.460 174.900 -0.016 0.000 1.258 111 G CA 0.444 45.554 45.100 0.016 0.000 1.002 111 G HN 0.701 nan 8.290 nan 0.000 0.551 112 K N 1.865 122.254 120.400 -0.019 0.000 2.446 112 K HA 0.418 4.738 4.320 -0.000 0.000 0.203 112 K C 1.412 177.987 176.600 -0.041 0.000 1.027 112 K CA 0.740 57.009 56.287 -0.029 0.000 1.166 112 K CB 0.172 32.658 32.500 -0.023 0.000 0.869 112 K HN 1.777 nan 8.250 nan 0.000 0.504 113 G N 1.448 110.218 108.800 -0.049 0.000 2.163 113 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.213 113 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.213 113 G C 0.459 175.314 174.900 -0.075 0.000 0.991 113 G CA -0.057 45.005 45.100 -0.062 0.000 0.653 113 G HN 0.336 nan 8.290 nan 0.000 0.518 114 E N 0.116 120.273 120.200 -0.071 0.000 2.204 114 E HA 0.114 4.464 4.350 -0.000 0.000 0.194 114 E C 1.395 177.918 176.600 -0.130 0.000 0.989 114 E CA 1.287 57.624 56.400 -0.104 0.000 0.824 114 E CB 0.080 29.740 29.700 -0.067 0.000 0.756 114 E HN 0.754 nan 8.360 nan 0.000 0.477 115 Q N -0.833 118.919 119.800 -0.081 0.000 2.501 115 Q HA 0.583 4.923 4.340 -0.000 0.000 0.288 115 Q C -1.278 174.687 176.000 -0.057 0.000 1.051 115 Q CA -0.983 54.774 55.803 -0.076 0.000 0.788 115 Q CB 3.046 31.761 28.738 -0.037 0.000 1.469 115 Q HN 0.018 nan 8.270 nan 0.000 0.416 116 V N -1.776 118.103 119.914 -0.059 0.000 3.159 116 V HA 0.661 4.781 4.120 -0.000 0.000 0.308 116 V C -1.631 174.425 176.094 -0.062 0.000 1.190 116 V CA -1.066 61.202 62.300 -0.052 0.000 1.037 116 V CB 1.937 33.723 31.823 -0.062 0.000 1.060 116 V HN 0.533 nan 8.190 nan 0.000 0.437 117 L N 2.700 123.877 121.223 -0.077 0.000 2.298 117 L HA 0.901 5.240 4.340 -0.000 0.000 0.284 117 L C 0.404 177.027 176.870 -0.411 0.000 1.013 117 L CA -0.273 54.446 54.840 -0.201 0.000 0.824 117 L CB 0.854 42.808 42.059 -0.175 0.000 1.221 117 L HN 1.171 nan 8.230 nan 0.000 0.418 118 A N 4.156 126.756 122.820 -0.367 0.000 2.325 118 A HA 0.727 5.047 4.320 -0.000 0.000 0.333 118 A C -1.081 176.242 177.584 -0.436 0.000 1.155 118 A CA -0.369 51.469 52.037 -0.332 0.000 0.814 118 A CB 0.523 19.463 19.000 -0.101 0.000 1.206 118 A HN 0.597 nan 8.150 nan 0.000 0.482 119 Y N 1.107 121.452 120.300 0.074 0.000 2.545 119 Y HA 0.362 4.912 4.550 -0.000 0.000 0.324 119 Y C -1.356 174.573 175.900 0.049 0.000 1.220 119 Y CA -2.082 56.058 58.100 0.066 0.000 1.290 119 Y CB 1.052 39.549 38.460 0.062 0.000 1.355 119 Y HN 0.500 nan 8.280 nan 0.000 0.516 120 P HA -0.171 nan 4.420 nan 0.000 0.216 120 P C 0.927 178.280 177.300 0.088 0.000 1.150 120 P CA 2.092 65.248 63.100 0.094 0.000 0.843 120 P CB 0.076 31.778 31.700 0.003 0.000 0.787 121 G N -2.293 106.573 108.800 0.111 0.000 3.233 121 G HA2 0.008 3.968 3.960 -0.000 0.000 0.234 121 G HA3 0.008 3.968 3.960 -0.000 0.000 0.234 121 G C 0.097 175.064 174.900 0.111 0.000 1.137 121 G CA 0.013 45.172 45.100 0.099 0.000 0.763 121 G HN 0.147 nan 8.290 nan 0.000 0.549 122 T N 2.329 116.958 114.554 0.125 0.000 2.829 122 T HA 0.328 4.678 4.350 -0.000 0.000 0.293 122 T C 0.889 175.649 174.700 0.100 0.000 0.970 122 T CA 0.312 62.479 62.100 0.112 0.000 1.168 122 T CB 0.835 69.754 68.868 0.086 0.000 0.911 122 T HN 0.330 nan 8.240 nan 0.000 0.535 123 T N 1.639 116.259 114.554 0.109 0.000 2.913 123 T HA 0.398 4.748 4.350 -0.000 0.000 0.287 123 T C 1.593 176.364 174.700 0.118 0.000 1.008 123 T CA -1.044 61.123 62.100 0.112 0.000 1.067 123 T CB 0.739 69.684 68.868 0.129 0.000 0.996 123 T HN 0.407 nan 8.240 nan 0.000 0.513 124 L N 0.692 121.975 121.223 0.101 0.000 2.079 124 L HA -0.059 4.281 4.340 -0.000 0.000 0.210 124 L C 2.409 179.340 176.870 0.102 0.000 1.081 124 L CA 1.551 56.435 54.840 0.073 0.000 0.752 124 L CB -0.684 41.391 42.059 0.026 0.000 0.896 124 L HN 0.808 nan 8.230 nan 0.000 0.433 125 Y N 0.392 120.697 120.300 0.009 0.000 2.128 125 Y HA -0.320 4.230 4.550 -0.000 0.000 0.284 125 Y C 2.762 178.674 175.900 0.021 0.000 1.154 125 Y CA 2.062 60.170 58.100 0.014 0.000 1.149 125 Y CB -0.072 38.400 38.460 0.020 0.000 0.976 125 Y HN 0.080 nan 8.280 nan 0.000 0.505 126 S N 0.219 116.072 115.700 0.254 0.000 2.423 126 S HA -0.147 4.323 4.470 -0.000 0.000 0.231 126 S C 1.788 176.406 174.600 0.031 0.000 1.014 126 S CA 1.114 59.398 58.200 0.141 0.000 0.965 126 S CB -0.534 62.762 63.200 0.160 0.000 0.785 126 S HN 0.444 nan 8.310 nan 0.000 0.495 127 L N 2.339 123.583 121.223 0.036 0.000 2.027 127 L HA -0.046 4.294 4.340 -0.000 0.000 0.206 127 L C 2.267 179.121 176.870 -0.028 0.000 1.074 127 L CA 1.969 56.819 54.840 0.017 0.000 0.745 127 L CB -0.872 41.216 42.059 0.048 0.000 0.898 127 L HN 0.163 nan 8.230 nan 0.000 0.433 128 E N -0.146 120.013 120.200 -0.067 0.000 2.070 128 E HA -0.297 4.053 4.350 -0.000 0.000 0.197 128 E C 2.183 178.699 176.600 -0.140 0.000 1.004 128 E CA 1.720 58.051 56.400 -0.114 0.000 0.805 128 E CB -0.138 29.453 29.700 -0.182 0.000 0.744 128 E HN 0.263 nan 8.360 nan 0.000 0.451 129 K N -0.146 120.136 120.400 -0.197 0.000 2.057 129 K HA 0.030 4.350 4.320 -0.000 0.000 0.207 129 K C 1.891 178.446 176.600 -0.076 0.000 1.049 129 K CA 1.444 57.634 56.287 -0.161 0.000 0.931 129 K CB -0.651 31.749 32.500 -0.167 0.000 0.714 129 K HN 0.246 nan 8.250 nan 0.000 0.440 130 A N 0.071 122.861 122.820 -0.049 0.000 1.969 130 A HA -0.050 4.270 4.320 -0.000 0.000 0.218 130 A C 2.037 179.599 177.584 -0.036 0.000 1.169 130 A CA 1.130 53.149 52.037 -0.030 0.000 0.635 130 A CB -0.471 18.519 19.000 -0.016 0.000 0.810 130 A HN 0.238 nan 8.150 nan 0.000 0.445 131 L N -1.163 120.037 121.223 -0.040 0.000 2.240 131 L HA -0.072 4.268 4.340 -0.000 0.000 0.211 131 L C 2.419 179.267 176.870 -0.035 0.000 1.106 131 L CA 1.265 56.084 54.840 -0.036 0.000 0.793 131 L CB -0.324 41.719 42.059 -0.027 0.000 0.927 131 L HN 0.369 nan 8.230 nan 0.000 0.446 132 K N 1.158 121.532 120.400 -0.044 0.000 2.020 132 K HA -0.155 4.165 4.320 -0.000 0.000 0.212 132 K C -0.597 175.986 176.600 -0.030 0.000 1.050 132 K CA 1.634 57.897 56.287 -0.040 0.000 0.929 132 K CB -0.962 31.507 32.500 -0.053 0.000 0.714 132 K HN 0.138 nan 8.250 nan 0.000 0.443 133 P HA -0.111 nan 4.420 nan 0.000 0.228 133 P C 0.534 177.822 177.300 -0.021 0.000 1.151 133 P CA 1.129 64.216 63.100 -0.021 0.000 0.770 133 P CB 0.019 31.707 31.700 -0.019 0.000 0.786 134 L N -1.789 119.419 121.223 -0.025 0.000 2.592 134 L HA 0.292 4.632 4.340 -0.000 0.000 0.227 134 L C 1.466 178.322 176.870 -0.022 0.000 1.127 134 L CA 0.523 55.347 54.840 -0.026 0.000 0.884 134 L CB -0.944 41.095 42.059 -0.033 0.000 1.065 134 L HN 0.066 nan 8.230 nan 0.000 0.457 135 G N 0.843 109.631 108.800 -0.019 0.000 2.160 135 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.251 135 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.251 135 G C 0.288 175.181 174.900 -0.010 0.000 1.008 135 G CA 0.007 45.099 45.100 -0.014 0.000 0.724 135 G HN 0.338 nan 8.290 nan 0.000 0.514 136 R N -0.302 120.190 120.500 -0.014 0.000 2.873 136 R HA 0.742 5.082 4.340 -0.000 0.000 0.264 136 R C -0.281 176.024 176.300 0.007 0.000 1.026 136 R CA -0.709 55.387 56.100 -0.007 0.000 1.002 136 R CB 1.448 31.730 30.300 -0.030 0.000 1.174 136 R HN 0.405 nan 8.270 nan 0.000 0.488 137 E N 1.281 121.508 120.200 0.044 0.000 2.343 137 E HA 0.402 4.752 4.350 -0.000 0.000 0.270 137 E C -2.427 174.242 176.600 0.115 0.000 0.895 137 E CA -1.976 54.456 56.400 0.054 0.000 0.767 137 E CB 2.885 32.618 29.700 0.055 0.000 1.248 137 E HN 0.283 nan 8.360 nan 0.000 0.440 138 P HA 0.019 nan 4.420 nan 0.000 0.277 138 P C 0.113 177.537 177.300 0.207 0.000 1.271 138 P CA -0.109 63.078 63.100 0.144 0.000 0.795 138 P CB 0.535 32.255 31.700 0.033 0.000 1.101 139 H N -1.832 117.363 119.070 0.207 0.000 2.555 139 H HA 0.159 4.715 4.556 -0.000 0.000 0.269 139 H C -0.003 175.343 175.328 0.029 0.000 0.988 139 H CA 0.207 56.391 56.048 0.228 0.000 1.178 139 H CB -0.013 29.914 29.762 0.276 0.000 1.373 139 H HN 0.281 nan 8.280 nan 0.000 0.588 140 S N -0.082 115.241 115.700 -0.628 0.000 2.536 140 S HA 0.547 5.017 4.470 -0.000 0.000 0.271 140 S C -1.685 172.738 174.600 -0.296 0.000 1.134 140 S CA -0.637 57.268 58.200 -0.492 0.000 0.897 140 S CB 1.999 64.797 63.200 -0.669 0.000 1.094 140 S HN 0.059 nan 8.310 nan 0.000 0.473 141 V N 5.618 125.406 119.914 -0.210 0.000 2.509 141 V HA 0.500 4.620 4.120 -0.000 0.000 0.289 141 V C -0.389 175.592 176.094 -0.188 0.000 1.026 141 V CA -0.518 61.691 62.300 -0.151 0.000 0.872 141 V CB 1.034 32.808 31.823 -0.082 0.000 1.017 141 V HN 0.845 nan 8.190 nan 0.000 0.436 142 I N 0.940 121.375 120.570 -0.226 0.000 2.957 142 I HA 0.795 4.965 4.170 -0.000 0.000 0.310 142 I C 1.388 177.211 176.117 -0.490 0.000 1.063 142 I CA -0.661 60.471 61.300 -0.280 0.000 1.033 142 I CB 2.082 39.985 38.000 -0.161 0.000 1.230 142 I HN 0.489 nan 8.210 nan 0.000 0.447 143 G N 1.283 109.738 108.800 -0.575 0.000 2.462 143 G HA2 -0.216 3.743 3.960 -0.000 0.000 0.220 143 G HA3 -0.216 3.743 3.960 -0.000 0.000 0.220 143 G C 1.175 175.894 174.900 -0.301 0.000 1.121 143 G CA 1.054 45.737 45.100 -0.695 0.000 0.758 143 G HN 0.809 nan 8.290 nan 0.000 0.559 144 S N -0.151 115.414 115.700 -0.225 0.000 2.575 144 S HA 0.181 4.651 4.470 -0.000 0.000 0.215 144 S C 2.079 176.617 174.600 -0.104 0.000 0.966 144 S CA 0.749 58.846 58.200 -0.172 0.000 0.911 144 S CB 0.387 63.462 63.200 -0.209 0.000 0.780 144 S HN 0.150 nan 8.310 nan 0.000 0.514 145 S N 1.994 117.638 115.700 -0.093 0.000 2.383 145 S HA -0.148 4.321 4.470 -0.000 0.000 0.229 145 S C 2.219 176.849 174.600 0.051 0.000 1.030 145 S CA 1.426 59.620 58.200 -0.009 0.000 1.002 145 S CB -0.895 62.301 63.200 -0.005 0.000 0.829 145 S HN 0.987 nan 8.310 nan 0.000 0.467 146 C N 1.848 121.177 119.300 0.048 0.000 2.437 146 C HA 0.213 4.673 4.460 -0.000 0.000 0.283 146 C C 1.604 176.597 174.990 0.005 0.000 1.424 146 C CA -0.408 58.652 59.018 0.069 0.000 1.782 146 C CB -1.760 26.047 27.740 0.112 0.000 1.833 146 C HN 0.649 nan 8.230 nan 0.000 0.532 147 I N -1.842 118.720 120.570 -0.014 0.000 3.736 147 I HA 0.587 4.757 4.170 -0.000 0.000 0.338 147 I C 1.179 177.283 176.117 -0.022 0.000 1.558 147 I CA 0.245 61.535 61.300 -0.016 0.000 1.147 147 I CB -0.663 37.335 38.000 -0.003 0.000 1.275 147 I HN 0.281 nan 8.210 nan 0.000 0.454 148 G N 1.331 110.118 108.800 -0.022 0.000 2.143 148 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.248 148 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.248 148 G C 0.499 175.409 174.900 0.016 0.000 0.991 148 G CA -0.051 45.048 45.100 -0.000 0.000 0.689 148 G HN 1.006 nan 8.290 nan 0.000 0.522 149 A N 0.119 122.935 122.820 -0.006 0.000 2.561 149 A HA 0.575 4.895 4.320 -0.000 0.000 0.234 149 A C 1.131 178.733 177.584 0.031 0.000 1.055 149 A CA 1.137 53.170 52.037 -0.006 0.000 0.756 149 A CB 0.215 19.192 19.000 -0.039 0.000 0.986 149 A HN 2.082 nan 8.150 nan 0.000 0.505 150 S N 1.484 117.209 115.700 0.041 0.000 2.616 150 S HA 0.394 4.864 4.470 -0.000 0.000 0.277 150 S C 0.974 175.617 174.600 0.072 0.000 1.234 150 S CA -0.269 57.969 58.200 0.063 0.000 1.028 150 S CB 1.328 64.568 63.200 0.066 0.000 0.988 150 S HN 0.705 nan 8.310 nan 0.000 0.522 151 V N 2.416 122.385 119.914 0.091 0.000 2.295 151 V HA -0.163 3.957 4.120 -0.000 0.000 0.246 151 V C 2.222 178.386 176.094 0.117 0.000 1.049 151 V CA 1.893 64.270 62.300 0.129 0.000 1.024 151 V CB -0.949 30.954 31.823 0.134 0.000 0.648 151 V HN 0.884 nan 8.190 nan 0.000 0.447 152 I N 0.592 121.214 120.570 0.087 0.000 2.439 152 I HA -0.106 4.064 4.170 -0.000 0.000 0.251 152 I C 2.540 178.703 176.117 0.077 0.000 1.139 152 I CA 1.391 62.739 61.300 0.079 0.000 1.438 152 I CB -0.779 37.265 38.000 0.074 0.000 1.085 152 I HN 0.416 nan 8.210 nan 0.000 0.427 153 G N 0.538 109.380 108.800 0.069 0.000 2.422 153 G HA2 -0.187 3.772 3.960 -0.000 0.000 0.218 153 G HA3 -0.187 3.772 3.960 -0.000 0.000 0.218 153 G C 1.692 176.634 174.900 0.071 0.000 1.146 153 G CA 0.817 45.954 45.100 0.062 0.000 0.769 153 G HN 0.490 nan 8.290 nan 0.000 0.547 154 G N 0.905 109.753 108.800 0.079 0.000 2.408 154 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.217 154 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.217 154 G C 1.650 176.617 174.900 0.112 0.000 1.150 154 G CA 0.664 45.817 45.100 0.088 0.000 0.776 154 G HN 0.290 nan 8.290 nan 0.000 0.542 155 I N 1.163 121.806 120.570 0.122 0.000 2.179 155 I HA -0.137 4.033 4.170 -0.000 0.000 0.242 155 I C 2.857 179.039 176.117 0.109 0.000 1.088 155 I CA 0.694 62.061 61.300 0.111 0.000 1.357 155 I CB -1.168 36.877 38.000 0.076 0.000 1.051 155 I HN 0.175 nan 8.210 nan 0.000 0.409 156 C N 0.392 119.752 119.300 0.100 0.000 2.419 156 C HA -0.150 4.310 4.460 -0.000 0.000 0.281 156 C C 2.184 177.253 174.990 0.131 0.000 1.336 156 C CA 0.880 59.963 59.018 0.108 0.000 1.770 156 C CB -1.726 26.061 27.740 0.079 0.000 1.929 156 C HN 0.534 nan 8.230 nan 0.000 0.509 157 N N 0.240 119.009 118.700 0.116 0.000 2.205 157 N HA 0.047 4.787 4.740 -0.000 0.000 0.201 157 N C -0.393 175.182 175.510 0.108 0.000 1.128 157 N CA -0.140 52.982 53.050 0.120 0.000 0.867 157 N CB 0.035 38.586 38.487 0.106 0.000 0.996 157 N HN 0.358 nan 8.380 nan 0.000 0.503 158 N N 1.687 120.450 118.700 0.105 0.000 2.714 158 N HA -0.155 4.585 4.740 -0.000 0.000 0.252 158 N C -0.380 175.162 175.510 0.052 0.000 1.014 158 N CA 0.881 53.980 53.050 0.081 0.000 0.735 158 N CB -1.299 37.215 38.487 0.045 0.000 0.924 158 N HN 0.373 nan 8.380 nan 0.000 0.540 159 S N -0.962 114.775 115.700 0.062 0.000 2.569 159 S HA 0.390 4.860 4.470 -0.000 0.000 0.274 159 S C 0.981 175.565 174.600 -0.026 0.000 1.353 159 S CA 0.259 58.482 58.200 0.038 0.000 1.023 159 S CB 1.690 64.911 63.200 0.035 0.000 0.876 159 S HN 0.460 nan 8.310 nan 0.000 0.540 160 G N 1.025 109.788 108.800 -0.062 0.000 3.764 160 G HA2 0.580 4.540 3.960 -0.000 0.000 0.333 160 G HA3 0.580 4.540 3.960 -0.000 0.000 0.333 160 G C 0.432 175.159 174.900 -0.288 0.000 1.551 160 G CA -0.319 44.676 45.100 -0.174 0.000 0.995 160 G HN 0.998 nan 8.290 nan 0.000 0.485 161 G N 1.428 110.070 108.800 -0.263 0.000 2.519 161 G HA2 0.233 4.193 3.960 -0.000 0.000 0.161 161 G HA3 0.233 4.193 3.960 -0.000 0.000 0.161 161 G C 1.535 176.139 174.900 -0.493 0.000 1.671 161 G CA 1.043 45.952 45.100 -0.318 0.000 1.028 161 G HN 1.082 nan 8.290 nan 0.000 0.486 162 S N -1.336 114.272 115.700 -0.153 0.000 2.540 162 S HA 0.263 4.732 4.470 -0.000 0.000 0.218 162 S C 0.628 175.251 174.600 0.038 0.000 0.977 162 S CA -0.373 57.883 58.200 0.093 0.000 0.918 162 S CB 0.251 63.727 63.200 0.460 0.000 0.806 162 S HN 0.115 nan 8.310 nan 0.000 0.496 163 L N 3.605 124.783 121.223 -0.075 0.000 2.536 163 L HA 0.260 4.600 4.340 -0.000 0.000 0.282 163 L C 1.242 178.049 176.870 -0.104 0.000 1.174 163 L CA -0.151 54.631 54.840 -0.097 0.000 0.989 163 L CB -0.225 41.736 42.059 -0.164 0.000 1.311 163 L HN 0.074 nan 8.230 nan 0.000 0.455 164 V N 2.538 122.439 119.914 -0.021 0.000 2.380 164 V HA -0.329 3.791 4.120 -0.000 0.000 0.251 164 V C 1.984 178.122 176.094 0.072 0.000 1.063 164 V CA 1.882 64.206 62.300 0.041 0.000 1.055 164 V CB -0.583 31.270 31.823 0.050 0.000 0.657 164 V HN 0.815 nan 8.190 nan 0.000 0.455 165 Q N -0.822 118.962 119.800 -0.027 0.000 2.331 165 Q HA 0.033 4.373 4.340 -0.000 0.000 0.203 165 Q C 0.690 176.628 176.000 -0.103 0.000 0.944 165 Q CA 0.318 56.100 55.803 -0.037 0.000 0.892 165 Q CB 0.191 28.859 28.738 -0.117 0.000 0.983 165 Q HN 0.473 nan 8.270 nan 0.000 0.482 166 R N 0.319 120.675 120.500 -0.241 0.000 2.500 166 R HA 0.438 4.778 4.340 -0.000 0.000 0.277 166 R C 0.372 176.435 176.300 -0.395 0.000 1.026 166 R CA -0.203 55.709 56.100 -0.314 0.000 1.058 166 R CB 0.477 30.561 30.300 -0.361 0.000 1.078 166 R HN 0.118 nan 8.270 nan 0.000 0.509 167 G N 1.630 110.232 108.800 -0.330 0.000 2.574 167 G HA2 0.427 4.387 3.960 -0.000 0.000 0.248 167 G HA3 0.427 4.387 3.960 -0.000 0.000 0.248 167 G C -2.234 172.391 174.900 -0.458 0.000 1.422 167 G CA -0.959 43.691 45.100 -0.751 0.000 1.051 167 G HN 0.348 nan 8.290 nan 0.000 0.560 168 P HA 0.273 nan 4.420 nan 0.000 0.271 168 P C -0.121 177.178 177.300 -0.001 0.000 1.233 168 P CA -0.039 62.958 63.100 -0.171 0.000 0.789 168 P CB 0.478 32.108 31.700 -0.117 0.000 0.951 169 A N 1.881 124.750 122.820 0.083 0.000 2.546 169 A HA 0.245 4.565 4.320 -0.000 0.000 0.243 169 A C -0.505 177.228 177.584 0.248 0.000 1.063 169 A CA 0.781 52.950 52.037 0.219 0.000 0.757 169 A CB -0.948 18.182 19.000 0.217 0.000 0.991 169 A HN 0.642 nan 8.150 nan 0.000 0.503 170 Y N 0.560 120.906 120.300 0.077 0.000 2.521 170 Y HA 0.525 5.075 4.550 0.000 0.000 0.326 170 Y C -0.564 175.367 175.900 0.053 0.000 1.176 170 Y CA 0.199 58.332 58.100 0.054 0.000 1.079 170 Y CB 1.508 39.985 38.460 0.028 0.000 1.341 170 Y HN 0.963 nan 8.280 nan 0.000 0.456 171 T N 4.062 118.229 114.554 -0.646 0.000 3.047 171 T HA 0.295 4.644 4.350 -0.000 0.000 0.340 171 T C -0.572 173.781 174.700 -0.578 0.000 1.421 171 T CA -0.450 61.366 62.100 -0.473 0.000 1.090 171 T CB 1.494 70.264 68.868 -0.162 0.000 1.292 171 T HN 0.827 nan 8.240 nan 0.000 0.480 172 E N 2.668 122.582 120.200 -0.477 0.000 2.479 172 E HA 0.256 4.606 4.350 -0.000 0.000 0.193 172 E C 0.031 176.631 176.600 0.001 0.000 1.049 172 E CA 0.220 56.351 56.400 -0.449 0.000 0.870 172 E CB 0.348 29.584 29.700 -0.773 0.000 0.944 172 E HN 0.490 nan 8.360 nan 0.000 0.492 173 M N 1.370 120.971 119.600 0.002 0.000 2.043 173 M HA 0.263 4.743 4.480 -0.000 0.000 0.322 173 M C -0.687 175.686 176.300 0.121 0.000 0.962 173 M CA -0.446 54.904 55.300 0.083 0.000 0.927 173 M CB 1.589 34.194 32.600 0.009 0.000 1.466 173 M HN -0.090 nan 8.290 nan 0.000 0.412 174 S N 2.851 118.690 115.700 0.233 0.000 2.625 174 S HA 0.818 5.287 4.470 -0.000 0.000 0.271 174 S C -1.637 173.131 174.600 0.280 0.000 1.161 174 S CA -1.030 57.316 58.200 0.244 0.000 0.820 174 S CB 2.168 65.538 63.200 0.282 0.000 1.137 174 S HN 0.612 nan 8.310 nan 0.000 0.470 175 L N 2.065 123.433 121.223 0.243 0.000 2.349 175 L HA 0.920 5.259 4.340 -0.000 0.000 0.278 175 L C -1.340 175.690 176.870 0.266 0.000 0.996 175 L CA -0.461 54.432 54.840 0.089 0.000 0.825 175 L CB 0.821 42.908 42.059 0.047 0.000 1.243 175 L HN 0.851 nan 8.230 nan 0.000 0.412 176 F N 3.102 123.058 119.950 0.011 0.000 2.645 176 F HA 0.958 5.485 4.527 -0.000 0.000 0.310 176 F C -0.837 175.000 175.800 0.062 0.000 1.102 176 F CA -0.882 57.209 58.000 0.152 0.000 0.952 176 F CB 0.957 40.022 39.000 0.108 0.000 1.326 176 F HN 0.628 nan 8.300 nan 0.000 0.456 177 A N 2.048 125.153 122.820 0.475 0.000 2.312 177 A HA 0.865 5.184 4.320 -0.000 0.000 0.326 177 A C -0.832 176.993 177.584 0.400 0.000 1.172 177 A CA -0.904 51.353 52.037 0.368 0.000 0.821 177 A CB 1.308 20.667 19.000 0.598 0.000 1.166 177 A HN 0.990 nan 8.150 nan 0.000 0.493 178 R N 2.246 122.913 120.500 0.279 0.000 2.575 178 R HA 0.590 4.930 4.340 -0.000 0.000 0.293 178 R C -1.685 174.690 176.300 0.125 0.000 0.983 178 R CA -0.604 55.627 56.100 0.218 0.000 0.887 178 R CB 1.122 31.578 30.300 0.261 0.000 1.184 178 R HN 0.676 nan 8.270 nan 0.000 0.445 179 I N 5.287 125.904 120.570 0.078 0.000 2.337 179 I HA 0.115 4.285 4.170 -0.000 0.000 0.291 179 I C 0.296 176.432 176.117 0.032 0.000 1.046 179 I CA -0.704 60.620 61.300 0.039 0.000 1.324 179 I CB 0.660 38.669 38.000 0.015 0.000 1.409 179 I HN 0.723 nan 8.210 nan 0.000 0.494 180 N N 5.038 123.754 118.700 0.028 0.000 2.366 180 N HA 0.038 4.778 4.740 -0.000 0.000 0.277 180 N C 0.643 176.156 175.510 0.004 0.000 1.275 180 N CA -0.294 52.768 53.050 0.019 0.000 0.964 180 N CB 0.418 38.917 38.487 0.020 0.000 1.167 180 N HN 0.344 nan 8.380 nan 0.000 0.568 181 E N -0.905 119.294 120.200 -0.002 0.000 2.171 181 E HA -0.148 4.202 4.350 -0.000 0.000 0.197 181 E C 0.399 176.987 176.600 -0.019 0.000 0.997 181 E CA 1.499 57.890 56.400 -0.014 0.000 0.810 181 E CB -0.254 29.436 29.700 -0.016 0.000 0.738 181 E HN 0.557 nan 8.360 nan 0.000 0.467 182 D N -1.155 119.237 120.400 -0.013 0.000 2.340 182 D HA 0.099 4.739 4.640 -0.000 0.000 0.220 182 D C 1.056 177.346 176.300 -0.016 0.000 1.039 182 D CA 0.862 54.853 54.000 -0.015 0.000 0.866 182 D CB 0.436 41.230 40.800 -0.010 0.000 0.913 182 D HN 0.296 nan 8.370 nan 0.000 0.523 183 G N 1.345 110.137 108.800 -0.013 0.000 2.143 183 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.249 183 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.249 183 G C 0.430 175.320 174.900 -0.017 0.000 0.981 183 G CA 0.165 45.255 45.100 -0.017 0.000 0.665 183 G HN 0.297 nan 8.290 nan 0.000 0.528 184 K N 0.522 120.919 120.400 -0.006 0.000 2.276 184 K HA 0.608 4.928 4.320 -0.000 0.000 0.285 184 K C 0.434 177.043 176.600 0.015 0.000 1.062 184 K CA -0.895 55.392 56.287 0.000 0.000 0.918 184 K CB 0.553 33.059 32.500 0.011 0.000 1.055 184 K HN 0.278 nan 8.250 nan 0.000 0.477 185 L N 5.008 126.228 121.223 -0.005 0.000 2.477 185 L HA 0.254 4.594 4.340 -0.000 0.000 0.272 185 L C -0.463 176.501 176.870 0.158 0.000 1.157 185 L CA 0.955 55.802 54.840 0.010 0.000 0.889 185 L CB 0.187 42.144 42.059 -0.170 0.000 1.158 185 L HN 0.878 nan 8.230 nan 0.000 0.473 186 T N 3.146 117.824 114.554 0.207 0.000 2.876 186 T HA 0.588 4.938 4.350 -0.000 0.000 0.289 186 T C -0.730 174.046 174.700 0.126 0.000 1.014 186 T CA -0.884 61.327 62.100 0.186 0.000 0.986 186 T CB 1.455 70.351 68.868 0.046 0.000 1.021 186 T HN 0.519 nan 8.240 nan 0.000 0.458 187 L N 3.107 124.253 121.223 -0.128 0.000 2.282 187 L HA 0.735 5.075 4.340 -0.000 0.000 0.288 187 L C -1.013 175.549 176.870 -0.514 0.000 1.033 187 L CA -0.537 54.028 54.840 -0.459 0.000 0.807 187 L CB 1.396 42.920 42.059 -0.892 0.000 1.209 187 L HN 0.697 nan 8.230 nan 0.000 0.423 188 V N 5.543 125.007 119.914 -0.749 0.000 2.407 188 V HA 0.343 4.463 4.120 -0.000 0.000 0.291 188 V C -0.141 175.422 176.094 -0.886 0.000 1.018 188 V CA -0.665 61.068 62.300 -0.946 0.000 0.842 188 V CB 1.449 32.321 31.823 -1.585 0.000 0.996 188 V HN 0.825 nan 8.190 nan 0.000 0.426 189 N N 3.598 121.987 118.700 -0.519 0.000 2.678 189 N HA 0.230 4.970 4.740 -0.000 0.000 0.231 189 N C -0.254 175.236 175.510 -0.032 0.000 1.038 189 N CA -0.533 52.354 53.050 -0.272 0.000 0.932 189 N CB 0.284 38.656 38.487 -0.191 0.000 1.176 189 N HN 0.702 nan 8.380 nan 0.000 0.511 190 H N 3.442 122.468 119.070 -0.072 0.000 2.503 190 H HA 0.145 4.701 4.556 -0.000 0.000 0.296 190 H C 0.873 176.227 175.328 0.042 0.000 1.097 190 H CA -0.409 55.659 56.048 0.033 0.000 1.055 190 H CB 0.572 30.442 29.762 0.180 0.000 1.580 190 H HN 0.552 nan 8.280 nan 0.000 0.546 191 L N -0.058 121.230 121.223 0.108 0.000 2.376 191 L HA 0.122 4.462 4.340 -0.000 0.000 0.219 191 L C 1.574 178.444 176.870 0.000 0.000 1.133 191 L CA 1.294 56.165 54.840 0.052 0.000 0.816 191 L CB -0.607 41.465 42.059 0.020 0.000 0.933 191 L HN 0.583 nan 8.230 nan 0.000 0.449 192 G N 0.207 109.002 108.800 -0.008 0.000 2.198 192 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.257 192 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.257 192 G C 0.214 175.068 174.900 -0.078 0.000 1.042 192 G CA 0.445 45.511 45.100 -0.056 0.000 0.791 192 G HN 0.322 nan 8.290 nan 0.000 0.502 193 I N 0.017 120.554 120.570 -0.055 0.000 2.534 193 I HA 0.249 4.419 4.170 -0.000 0.000 0.288 193 I C -1.035 175.050 176.117 -0.053 0.000 1.077 193 I CA -1.100 60.164 61.300 -0.060 0.000 1.051 193 I CB 1.886 39.852 38.000 -0.056 0.000 1.234 193 I HN -0.159 nan 8.210 nan 0.000 0.425 194 D N 6.449 126.819 120.400 -0.050 0.000 2.358 194 D HA 0.198 4.837 4.640 -0.000 0.000 0.258 194 D C 0.392 176.657 176.300 -0.058 0.000 1.223 194 D CA 0.053 54.023 54.000 -0.050 0.000 0.886 194 D CB 1.776 42.553 40.800 -0.040 0.000 1.120 194 D HN 0.259 nan 8.370 nan 0.000 0.482 195 L N 1.593 122.772 121.223 -0.072 0.000 3.039 195 L HA 0.363 4.703 4.340 -0.000 0.000 0.269 195 L C 1.017 177.832 176.870 -0.092 0.000 1.169 195 L CA 0.206 54.997 54.840 -0.082 0.000 0.986 195 L CB -0.070 41.932 42.059 -0.095 0.000 1.377 195 L HN 0.648 nan 8.230 nan 0.000 0.575 196 G N 0.082 108.828 108.800 -0.090 0.000 2.343 196 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.465 196 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.465 196 G C 0.107 174.941 174.900 -0.110 0.000 1.282 196 G CA 0.102 45.145 45.100 -0.094 0.000 0.996 196 G HN 0.055 nan 8.290 nan 0.000 0.521 197 E N -1.360 118.775 120.200 -0.107 0.000 2.330 197 E HA 0.227 4.577 4.350 -0.000 0.000 0.200 197 E C 1.355 177.868 176.600 -0.144 0.000 0.922 197 E CA 1.252 57.584 56.400 -0.113 0.000 0.935 197 E CB 0.390 30.041 29.700 -0.081 0.000 0.917 197 E HN 0.895 nan 8.360 nan 0.000 0.491 198 T N -2.233 112.233 114.554 -0.148 0.000 2.948 198 T HA 0.367 4.717 4.350 -0.000 0.000 0.285 198 T C -2.162 172.373 174.700 -0.275 0.000 1.019 198 T CA -1.897 60.096 62.100 -0.178 0.000 1.013 198 T CB 1.551 70.349 68.868 -0.117 0.000 1.117 198 T HN -0.264 nan 8.240 nan 0.000 0.533 199 P HA 0.009 nan 4.420 nan 0.000 0.216 199 P C 1.246 178.330 177.300 -0.361 0.000 1.153 199 P CA 0.876 63.602 63.100 -0.623 0.000 0.848 199 P CB 0.065 31.146 31.700 -1.032 0.000 0.787 200 E N -0.507 119.572 120.200 -0.201 0.000 2.085 200 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 200 E C 2.148 178.682 176.600 -0.110 0.000 0.994 200 E CA 1.339 57.676 56.400 -0.105 0.000 0.801 200 E CB -0.646 29.026 29.700 -0.047 0.000 0.743 200 E HN 0.361 nan 8.360 nan 0.000 0.453 201 Q N -0.306 119.419 119.800 -0.125 0.000 2.049 201 Q HA -0.055 4.285 4.340 -0.000 0.000 0.198 201 Q C 2.258 178.183 176.000 -0.124 0.000 0.971 201 Q CA 1.100 56.839 55.803 -0.106 0.000 0.833 201 Q CB -0.072 28.605 28.738 -0.101 0.000 0.896 201 Q HN 0.301 nan 8.270 nan 0.000 0.434 202 I N 0.494 120.960 120.570 -0.173 0.000 2.179 202 I HA -0.290 3.880 4.170 -0.000 0.000 0.242 202 I C 2.032 178.055 176.117 -0.157 0.000 1.088 202 I CA 1.152 62.344 61.300 -0.180 0.000 1.357 202 I CB -0.176 37.669 38.000 -0.258 0.000 1.051 202 I HN 0.191 nan 8.210 nan 0.000 0.409 203 L N 0.082 121.198 121.223 -0.180 0.000 2.156 203 L HA -0.122 4.217 4.340 -0.000 0.000 0.208 203 L C 2.761 179.582 176.870 -0.081 0.000 1.095 203 L CA 1.326 56.096 54.840 -0.116 0.000 0.770 203 L CB -0.726 41.275 42.059 -0.097 0.000 0.914 203 L HN 0.352 nan 8.230 nan 0.000 0.439 204 S N -0.023 115.631 115.700 -0.078 0.000 2.371 204 S HA -0.222 4.247 4.470 -0.000 0.000 0.224 204 S C 2.027 176.589 174.600 -0.063 0.000 1.029 204 S CA 0.985 59.150 58.200 -0.059 0.000 0.978 204 S CB -0.241 62.931 63.200 -0.047 0.000 0.833 204 S HN 0.310 nan 8.310 nan 0.000 0.466 205 K N 0.991 121.349 120.400 -0.070 0.000 2.063 205 K HA -0.014 4.306 4.320 -0.000 0.000 0.208 205 K C 2.151 178.710 176.600 -0.068 0.000 1.048 205 K CA 1.638 57.887 56.287 -0.064 0.000 0.928 205 K CB -0.373 32.086 32.500 -0.069 0.000 0.713 205 K HN 0.445 nan 8.250 nan 0.000 0.442 206 L N 0.502 121.678 121.223 -0.078 0.000 2.072 206 L HA -0.163 4.177 4.340 -0.000 0.000 0.205 206 L C 2.005 178.776 176.870 -0.164 0.000 1.079 206 L CA 0.964 55.751 54.840 -0.089 0.000 0.752 206 L CB -0.435 41.587 42.059 -0.062 0.000 0.906 206 L HN 0.214 nan 8.230 nan 0.000 0.436 207 D N 0.206 120.514 120.400 -0.153 0.000 2.144 207 D HA -0.166 4.474 4.640 -0.000 0.000 0.199 207 D C 1.247 177.498 176.300 -0.081 0.000 0.984 207 D CA 1.218 55.132 54.000 -0.144 0.000 0.834 207 D CB -0.110 40.636 40.800 -0.090 0.000 0.955 207 D HN 0.306 nan 8.370 nan 0.000 0.465 208 D N 0.197 120.565 120.400 -0.054 0.000 2.328 208 D HA -0.032 4.608 4.640 -0.000 0.000 0.221 208 D C 0.024 176.323 176.300 -0.003 0.000 1.072 208 D CA 0.034 54.020 54.000 -0.024 0.000 0.850 208 D CB -0.034 40.754 40.800 -0.021 0.000 0.922 208 D HN 0.053 nan 8.370 nan 0.000 0.516 209 D N 0.678 121.076 120.400 -0.003 0.000 2.701 209 D HA -0.229 4.411 4.640 -0.000 0.000 0.235 209 D C 0.311 176.624 176.300 0.022 0.000 1.155 209 D CA 0.430 54.454 54.000 0.040 0.000 0.649 209 D CB -0.590 40.279 40.800 0.115 0.000 1.050 209 D HN 0.208 nan 8.370 nan 0.000 0.425 210 R N 0.018 120.508 120.500 -0.017 0.000 2.426 210 R HA 0.255 4.595 4.340 -0.000 0.000 0.263 210 R C 0.548 176.826 176.300 -0.037 0.000 0.961 210 R CA -0.241 55.850 56.100 -0.014 0.000 1.086 210 R CB 0.449 30.738 30.300 -0.018 0.000 1.186 210 R HN 0.380 nan 8.270 nan 0.000 0.537 211 I N 1.698 122.211 120.570 -0.094 0.000 2.428 211 I HA 0.134 4.304 4.170 -0.000 0.000 0.289 211 I C 0.313 176.400 176.117 -0.049 0.000 1.019 211 I CA 0.026 61.243 61.300 -0.139 0.000 1.351 211 I CB 0.930 38.730 38.000 -0.333 0.000 1.412 211 I HN -0.149 nan 8.210 nan 0.000 0.513 212 K N 3.864 124.268 120.400 0.007 0.000 2.395 212 K HA 0.279 4.599 4.320 -0.000 0.000 0.245 212 K C 0.142 176.788 176.600 0.076 0.000 1.017 212 K CA -0.746 55.587 56.287 0.075 0.000 0.852 212 K CB 1.031 33.563 32.500 0.053 0.000 1.311 212 K HN 0.348 nan 8.250 nan 0.000 0.452 213 D N 0.718 121.175 120.400 0.095 0.000 2.221 213 D HA -0.170 4.470 4.640 -0.000 0.000 0.204 213 D C 1.018 177.365 176.300 0.079 0.000 0.982 213 D CA 1.188 55.246 54.000 0.096 0.000 0.857 213 D CB 0.254 41.110 40.800 0.093 0.000 0.934 213 D HN 0.485 nan 8.370 nan 0.000 0.475 214 D N 0.549 120.983 120.400 0.056 0.000 2.218 214 D HA -0.125 4.514 4.640 -0.000 0.000 0.204 214 D C 0.946 177.264 176.300 0.030 0.000 0.976 214 D CA 0.648 54.675 54.000 0.044 0.000 0.853 214 D CB 0.252 41.069 40.800 0.029 0.000 0.939 214 D HN 0.197 nan 8.370 nan 0.000 0.481 215 D N 0.119 120.528 120.400 0.015 0.000 2.269 215 D HA -0.048 4.592 4.640 -0.000 0.000 0.208 215 D C 0.651 176.938 176.300 -0.021 0.000 0.963 215 D CA 0.174 54.169 54.000 -0.009 0.000 0.864 215 D CB 0.622 41.406 40.800 -0.026 0.000 0.936 215 D HN 0.086 nan 8.370 nan 0.000 0.505 216 V N 2.944 122.850 119.914 -0.014 0.000 2.555 216 V HA 0.102 4.222 4.120 -0.000 0.000 0.286 216 V C 0.702 176.711 176.094 -0.141 0.000 1.044 216 V CA -0.274 61.976 62.300 -0.084 0.000 1.026 216 V CB 1.115 32.894 31.823 -0.073 0.000 0.981 216 V HN -0.031 nan 8.190 nan 0.000 0.480 217 R N 2.543 122.911 120.500 -0.220 0.000 2.598 217 R HA 0.523 4.862 4.340 -0.000 0.000 0.279 217 R C -0.961 175.086 176.300 -0.421 0.000 0.984 217 R CA -0.784 55.208 56.100 -0.180 0.000 0.999 217 R CB 1.170 31.417 30.300 -0.088 0.000 1.114 217 R HN 0.745 nan 8.270 nan 0.000 0.493 218 H N 0.455 119.517 119.070 -0.014 0.000 2.685 218 H HA 0.204 4.760 4.556 -0.000 0.000 0.307 218 H C -0.468 174.843 175.328 -0.029 0.000 1.017 218 H CA -0.586 55.453 56.048 -0.015 0.000 1.237 218 H CB 0.850 30.609 29.762 -0.005 0.000 1.409 218 H HN 0.567 nan 8.280 nan 0.000 0.488 219 D N 1.208 121.605 120.400 -0.004 0.000 2.673 219 D HA 0.199 4.839 4.640 -0.000 0.000 0.278 219 D C 1.501 177.748 176.300 -0.089 0.000 1.393 219 D CA 0.048 54.026 54.000 -0.037 0.000 0.805 219 D CB 0.305 41.068 40.800 -0.061 0.000 1.110 219 D HN 0.670 nan 8.370 nan 0.000 0.476 220 G N 0.305 109.047 108.800 -0.096 0.000 2.234 220 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.260 220 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.260 220 G C 0.505 175.131 174.900 -0.458 0.000 0.987 220 G CA 0.039 45.016 45.100 -0.206 0.000 0.625 220 G HN 0.478 nan 8.290 nan 0.000 0.532 221 R N 0.391 120.664 120.500 -0.378 0.000 2.637 221 R HA 0.582 4.922 4.340 -0.000 0.000 0.269 221 R C 0.157 176.137 176.300 -0.533 0.000 1.089 221 R CA -0.344 55.452 56.100 -0.507 0.000 1.177 221 R CB 0.304 30.428 30.300 -0.294 0.000 1.091 221 R HN 0.403 nan 8.270 nan 0.000 0.540 222 H N -0.193 118.756 119.070 -0.201 0.000 2.457 222 H HA 0.338 4.893 4.556 -0.000 0.000 0.335 222 H C -0.271 175.081 175.328 0.041 0.000 1.115 222 H CA -0.619 55.371 56.048 -0.097 0.000 1.219 222 H CB 2.030 31.650 29.762 -0.236 0.000 1.471 222 H HN 0.735 nan 8.280 nan 0.000 0.491 223 A N 3.526 126.540 122.820 0.324 0.000 2.574 223 A HA 0.143 4.463 4.320 -0.000 0.000 0.283 223 A C 0.060 177.836 177.584 0.320 0.000 1.270 223 A CA -0.109 52.048 52.037 0.200 0.000 0.945 223 A CB -0.249 18.824 19.000 0.121 0.000 1.127 223 A HN 0.846 nan 8.150 nan 0.000 0.522 224 H N -2.937 116.331 119.070 0.330 0.000 2.917 224 H HA 0.270 4.826 4.556 -0.000 0.000 0.299 224 H C -2.173 173.420 175.328 0.441 0.000 1.418 224 H CA -0.797 55.452 56.048 0.334 0.000 1.138 224 H CB 0.273 30.229 29.762 0.324 0.000 1.830 224 H HN -0.010 nan 8.280 nan 0.000 0.514 225 D N 1.283 121.844 120.400 0.267 0.000 2.383 225 D HA 0.122 4.762 4.640 -0.000 0.000 0.245 225 D C -0.754 175.484 176.300 -0.103 0.000 1.263 225 D CA 0.107 54.095 54.000 -0.020 0.000 0.936 225 D CB -0.648 40.110 40.800 -0.070 0.000 1.053 225 D HN 0.198 nan 8.370 nan 0.000 0.507 226 Y N 2.838 122.828 120.300 -0.517 0.000 2.497 226 Y HA 0.067 4.617 4.550 -0.001 0.000 0.334 226 Y C 1.669 177.330 175.900 -0.398 0.000 1.199 226 Y CA 0.503 58.302 58.100 -0.503 0.000 1.425 226 Y CB 0.596 38.648 38.460 -0.679 0.000 1.291 226 Y HN 0.569 nan 8.280 nan 0.000 0.562 227 D N 1.258 121.438 120.400 -0.366 0.000 3.046 227 D HA -0.379 4.261 4.640 -0.000 0.000 0.210 227 D C 0.809 176.831 176.300 -0.464 0.000 1.124 227 D CA 1.271 54.754 54.000 -0.863 0.000 0.986 227 D CB -1.748 38.592 40.800 -0.767 0.000 1.118 227 D HN 0.754 nan 8.370 nan 0.000 0.416 228 Y N 1.540 121.663 120.300 -0.296 0.000 2.256 228 Y HA -0.180 4.370 4.550 0.001 0.000 0.288 228 Y C 2.494 178.306 175.900 -0.146 0.000 1.155 228 Y CA 2.859 60.846 58.100 -0.187 0.000 1.203 228 Y CB -0.325 38.051 38.460 -0.140 0.000 0.980 228 Y HN 0.154 nan 8.280 nan 0.000 0.530 229 V N -0.574 119.302 119.914 -0.065 0.000 2.317 229 V HA -0.406 3.714 4.120 -0.000 0.000 0.251 229 V C 2.017 178.136 176.094 0.041 0.000 1.065 229 V CA 2.518 64.822 62.300 0.006 0.000 1.049 229 V CB -1.420 30.478 31.823 0.125 0.000 0.651 229 V HN 0.587 nan 8.190 nan 0.000 0.450 230 H N 0.396 119.381 119.070 -0.142 0.000 2.333 230 H HA 0.031 4.587 4.556 0.000 0.000 0.302 230 H C 2.659 177.862 175.328 -0.209 0.000 1.075 230 H CA 1.176 57.137 56.048 -0.145 0.000 1.348 230 H CB -0.091 29.612 29.762 -0.098 0.000 1.393 230 H HN 0.309 nan 8.280 nan 0.000 0.509 231 R N 0.588 120.995 120.500 -0.156 0.000 2.096 231 R HA -0.097 4.243 4.340 -0.000 0.000 0.235 231 R C 2.427 178.494 176.300 -0.387 0.000 1.127 231 R CA 1.114 57.059 56.100 -0.258 0.000 0.968 231 R CB -0.397 29.731 30.300 -0.287 0.000 0.861 231 R HN 0.155 nan 8.270 nan 0.000 0.440 232 V N 1.111 120.659 119.914 -0.610 0.000 2.626 232 V HA -0.159 3.961 4.120 -0.000 0.000 0.252 232 V C 1.885 177.786 176.094 -0.322 0.000 1.067 232 V CA 1.557 63.513 62.300 -0.573 0.000 1.081 232 V CB -0.295 31.127 31.823 -0.668 0.000 0.686 232 V HN 0.245 nan 8.190 nan 0.000 0.468 233 R N -0.329 120.026 120.500 -0.242 0.000 2.240 233 R HA 0.014 4.354 4.340 -0.000 0.000 0.203 233 R C 0.725 176.920 176.300 -0.175 0.000 1.011 233 R CA 0.457 56.442 56.100 -0.191 0.000 1.007 233 R CB -0.093 30.120 30.300 -0.145 0.000 0.911 233 R HN 0.387 nan 8.270 nan 0.000 0.468 234 D N 1.929 122.231 120.400 -0.163 0.000 2.597 234 D HA -0.032 4.608 4.640 -0.000 0.000 0.228 234 D C 1.203 177.422 176.300 -0.134 0.000 1.120 234 D CA -0.064 53.858 54.000 -0.131 0.000 1.083 234 D CB -0.069 40.666 40.800 -0.108 0.000 1.116 234 D HN 0.302 nan 8.370 nan 0.000 0.487 235 I N -1.320 119.163 120.570 -0.145 0.000 3.241 235 I HA 0.005 4.174 4.170 -0.000 0.000 0.280 235 I C 0.797 176.863 176.117 -0.085 0.000 1.320 235 I CA 0.508 61.722 61.300 -0.143 0.000 1.413 235 I CB 0.113 38.016 38.000 -0.162 0.000 1.060 235 I HN -0.056 nan 8.210 nan 0.000 0.500 236 E N 1.868 122.026 120.200 -0.070 0.000 2.481 236 E HA 0.346 4.696 4.350 -0.000 0.000 0.198 236 E C 0.908 177.486 176.600 -0.036 0.000 1.027 236 E CA 0.073 56.446 56.400 -0.044 0.000 0.900 236 E CB 0.525 30.200 29.700 -0.042 0.000 0.993 236 E HN 0.555 nan 8.360 nan 0.000 0.482 237 A N 2.182 124.975 122.820 -0.046 0.000 2.388 237 A HA 0.159 4.479 4.320 -0.000 0.000 0.257 237 A C 0.311 177.883 177.584 -0.019 0.000 1.095 237 A CA -0.245 51.772 52.037 -0.035 0.000 0.791 237 A CB 0.158 19.131 19.000 -0.044 0.000 1.029 237 A HN 0.037 nan 8.150 nan 0.000 0.489 238 D N 0.170 120.561 120.400 -0.015 0.000 2.491 238 D HA 0.196 4.835 4.640 -0.000 0.000 0.228 238 D C 0.290 176.580 176.300 -0.018 0.000 1.183 238 D CA 0.352 54.346 54.000 -0.010 0.000 0.827 238 D CB -0.125 40.669 40.800 -0.011 0.000 0.989 238 D HN 0.449 nan 8.370 nan 0.000 0.494 239 T N -4.370 110.174 114.554 -0.016 0.000 2.901 239 T HA 0.655 5.005 4.350 -0.000 0.000 0.293 239 T C -3.088 171.610 174.700 -0.004 0.000 1.084 239 T CA -2.340 59.743 62.100 -0.029 0.000 1.008 239 T CB 2.197 71.061 68.868 -0.007 0.000 1.170 239 T HN -0.297 nan 8.240 nan 0.000 0.509 240 P HA 0.394 nan 4.420 nan 0.000 0.274 240 P C 0.643 178.011 177.300 0.114 0.000 1.246 240 P CA -0.480 62.654 63.100 0.057 0.000 0.795 240 P CB 0.284 32.007 31.700 0.038 0.000 1.006 241 A N 1.984 124.858 122.820 0.090 0.000 1.930 241 A HA -0.077 4.243 4.320 -0.000 0.000 0.217 241 A C 0.768 178.474 177.584 0.204 0.000 1.175 241 A CA 1.384 53.455 52.037 0.057 0.000 0.627 241 A CB -0.545 18.461 19.000 0.011 0.000 0.815 241 A HN 0.688 nan 8.150 nan 0.000 0.443 242 R N -2.585 118.065 120.500 0.249 0.000 2.634 242 R HA 0.559 4.899 4.340 -0.000 0.000 0.263 242 R C -1.536 174.907 176.300 0.238 0.000 1.060 242 R CA -0.707 55.504 56.100 0.185 0.000 0.898 242 R CB 0.479 30.860 30.300 0.136 0.000 1.253 242 R HN 0.565 nan 8.270 nan 0.000 0.461 243 Y N -0.877 119.412 120.300 -0.018 0.000 2.604 243 Y HA 0.404 4.953 4.550 -0.000 0.000 0.331 243 Y C -0.121 175.749 175.900 -0.051 0.000 1.158 243 Y CA -1.337 56.739 58.100 -0.040 0.000 1.056 243 Y CB 0.906 39.332 38.460 -0.057 0.000 1.330 243 Y HN 0.488 nan 8.280 nan 0.000 0.457 244 N N 1.223 119.920 118.700 -0.004 0.000 2.137 244 N HA -0.183 4.556 4.740 -0.000 0.000 0.190 244 N C 1.408 176.833 175.510 -0.143 0.000 1.017 244 N CA 1.903 54.916 53.050 -0.060 0.000 0.859 244 N CB -0.059 38.438 38.487 0.018 0.000 1.002 244 N HN 0.820 nan 8.380 nan 0.000 0.428 245 A N 0.606 123.365 122.820 -0.102 0.000 2.278 245 A HA -0.018 4.302 4.320 -0.000 0.000 0.212 245 A C 0.327 177.713 177.584 -0.330 0.000 1.213 245 A CA -0.261 51.701 52.037 -0.125 0.000 0.840 245 A CB -0.066 18.965 19.000 0.053 0.000 0.866 245 A HN 0.041 nan 8.150 nan 0.000 0.489 246 D N 1.299 121.207 120.400 -0.821 0.000 2.389 246 D HA 0.053 4.693 4.640 -0.000 0.000 0.263 246 D C -1.059 174.988 176.300 -0.420 0.000 1.255 246 D CA -1.783 51.682 54.000 -0.892 0.000 0.914 246 D CB 1.026 41.185 40.800 -1.069 0.000 1.116 246 D HN 0.169 nan 8.370 nan 0.000 0.502 247 P HA -0.130 nan 4.420 nan 0.000 0.219 247 P C 0.455 177.641 177.300 -0.189 0.000 1.146 247 P CA 0.725 63.696 63.100 -0.215 0.000 0.808 247 P CB 0.452 32.078 31.700 -0.122 0.000 0.779 248 D N -0.544 119.747 120.400 -0.183 0.000 2.348 248 D HA -0.062 4.578 4.640 -0.000 0.000 0.216 248 D C 1.611 177.785 176.300 -0.211 0.000 0.970 248 D CA 0.673 54.576 54.000 -0.161 0.000 0.889 248 D CB -0.115 40.583 40.800 -0.171 0.000 0.912 248 D HN 0.072 nan 8.370 nan 0.000 0.524 249 R N -0.315 120.052 120.500 -0.221 0.000 2.432 249 R HA 0.294 4.634 4.340 -0.000 0.000 0.260 249 R C -0.031 176.303 176.300 0.057 0.000 0.935 249 R CA -0.061 55.949 56.100 -0.149 0.000 1.080 249 R CB 0.249 30.435 30.300 -0.189 0.000 1.155 249 R HN 0.044 nan 8.270 nan 0.000 0.531 250 L N 1.190 122.312 121.223 -0.169 0.000 2.270 250 L HA 0.320 4.660 4.340 -0.000 0.000 0.286 250 L C -0.005 176.673 176.870 -0.320 0.000 1.059 250 L CA -0.252 54.232 54.840 -0.594 0.000 0.839 250 L CB 0.682 41.976 42.059 -1.276 0.000 1.221 250 L HN 0.106 nan 8.230 nan 0.000 0.431 251 F N 2.203 122.106 119.950 -0.078 0.000 1.996 251 F HA 0.251 4.778 4.527 -0.000 0.000 0.222 251 F C 1.539 177.514 175.800 0.291 0.000 1.203 251 F CA 0.328 58.401 58.000 0.122 0.000 1.296 251 F CB 0.699 39.754 39.000 0.090 0.000 1.782 251 F HN 0.317 nan 8.300 nan 0.000 0.334 252 E N -0.677 119.570 120.200 0.078 0.000 2.949 252 E HA 0.118 4.468 4.350 -0.000 0.000 0.182 252 E C 1.772 178.267 176.600 -0.174 0.000 1.154 252 E CA 0.630 56.865 56.400 -0.275 0.000 1.205 252 E CB 0.537 29.964 29.700 -0.455 0.000 1.865 252 E HN 0.168 nan 8.360 nan 0.000 0.516 253 S N 0.982 116.571 115.700 -0.186 0.000 2.402 253 S HA 0.015 4.485 4.470 -0.000 0.000 0.229 253 S C 0.750 175.395 174.600 0.076 0.000 1.021 253 S CA 0.303 58.450 58.200 -0.088 0.000 0.974 253 S CB 0.081 63.277 63.200 -0.005 0.000 0.800 253 S HN 0.042 nan 8.310 nan 0.000 0.484 254 S N 0.962 116.736 115.700 0.123 0.000 2.481 254 S HA 0.420 4.890 4.470 -0.000 0.000 0.282 254 S C 1.239 175.978 174.600 0.231 0.000 1.243 254 S CA 0.265 58.551 58.200 0.143 0.000 1.078 254 S CB 0.466 63.712 63.200 0.076 0.000 0.916 254 S HN 0.667 nan 8.310 nan 0.000 0.495 255 G N 1.647 110.577 108.800 0.216 0.000 2.162 255 G HA2 -0.359 3.600 3.960 -0.000 0.000 0.260 255 G HA3 -0.359 3.600 3.960 -0.000 0.000 0.260 255 G C 1.094 176.298 174.900 0.506 0.000 0.976 255 G CA 0.279 45.540 45.100 0.268 0.000 0.655 255 G HN 1.145 nan 8.290 nan 0.000 0.533 256 C N -0.642 118.893 119.300 0.392 0.000 2.422 256 C HA 0.478 4.938 4.460 -0.000 0.000 0.286 256 C C 2.530 177.612 174.990 0.153 0.000 1.412 256 C CA 0.876 60.048 59.018 0.257 0.000 1.786 256 C CB -1.172 26.566 27.740 -0.003 0.000 1.835 256 C HN 2.484 nan 8.230 nan 0.000 0.533 257 A N -0.113 122.794 122.820 0.144 0.000 2.783 257 A HA 0.193 4.513 4.320 -0.000 0.000 0.292 257 A C 1.793 179.336 177.584 -0.069 0.000 1.495 257 A CA 1.611 53.667 52.037 0.032 0.000 0.787 257 A CB -2.027 16.967 19.000 -0.010 0.000 1.017 257 A HN 2.733 nan 8.150 nan 0.000 0.516 258 G N -2.228 106.551 108.800 -0.034 0.000 2.176 258 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.253 258 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.253 258 G C 0.591 175.446 174.900 -0.076 0.000 0.979 258 G CA 1.135 46.207 45.100 -0.048 0.000 0.641 258 G HN 1.019 nan 8.290 nan 0.000 0.530 259 K N -0.399 119.932 120.400 -0.115 0.000 2.486 259 K HA 0.481 4.801 4.320 -0.000 0.000 0.194 259 K C 1.086 177.636 176.600 -0.084 0.000 1.033 259 K CA 0.524 56.736 56.287 -0.125 0.000 1.004 259 K CB 0.055 32.450 32.500 -0.176 0.000 0.798 259 K HN 0.564 nan 8.250 nan 0.000 0.495 260 L N -1.295 119.892 121.223 -0.061 0.000 2.303 260 L HA 0.596 4.935 4.340 -0.000 0.000 0.256 260 L C -0.875 176.041 176.870 0.076 0.000 1.034 260 L CA -1.527 53.318 54.840 0.009 0.000 0.832 260 L CB 1.974 43.971 42.059 -0.103 0.000 1.403 260 L HN -0.241 nan 8.230 nan 0.000 0.419 261 A N 1.156 124.096 122.820 0.199 0.000 2.273 261 A HA 0.614 4.934 4.320 -0.000 0.000 0.320 261 A C -0.627 177.150 177.584 0.322 0.000 1.358 261 A CA -0.421 51.730 52.037 0.190 0.000 0.910 261 A CB 0.482 19.630 19.000 0.247 0.000 1.159 261 A HN 0.331 nan 8.150 nan 0.000 0.526 262 V N 3.935 123.964 119.914 0.192 0.000 2.408 262 V HA 0.149 4.269 4.120 -0.000 0.000 0.267 262 V C 0.534 176.762 176.094 0.223 0.000 1.047 262 V CA 0.280 62.742 62.300 0.270 0.000 0.937 262 V CB -0.063 31.853 31.823 0.155 0.000 0.999 262 V HN 0.885 nan 8.190 nan 0.000 0.472 263 F N 2.818 122.875 119.950 0.178 0.000 2.387 263 F HA 0.523 5.050 4.527 -0.000 0.000 0.294 263 F C 1.208 177.143 175.800 0.226 0.000 1.093 263 F CA 0.831 58.932 58.000 0.168 0.000 1.420 263 F CB 0.221 39.295 39.000 0.125 0.000 1.086 263 F HN 0.597 nan 8.300 nan 0.000 0.531 264 A N -0.580 122.464 122.820 0.374 0.000 2.608 264 A HA 0.664 4.984 4.320 -0.000 0.000 0.292 264 A C -1.592 176.079 177.584 0.146 0.000 1.066 264 A CA -0.479 51.708 52.037 0.249 0.000 0.676 264 A CB 0.988 20.174 19.000 0.311 0.000 1.277 264 A HN 0.136 nan 8.150 nan 0.000 0.413 265 V N -1.322 118.614 119.914 0.037 0.000 2.841 265 V HA 0.873 4.993 4.120 -0.000 0.000 0.310 265 V C -0.443 175.626 176.094 -0.042 0.000 1.090 265 V CA -0.877 61.434 62.300 0.018 0.000 0.930 265 V CB 1.710 33.535 31.823 0.002 0.000 1.014 265 V HN 1.163 nan 8.190 nan 0.000 0.425 266 R N 3.439 123.923 120.500 -0.027 0.000 2.295 266 R HA 0.817 5.157 4.340 -0.000 0.000 0.324 266 R C -1.605 174.660 176.300 -0.059 0.000 0.968 266 R CA -0.564 55.510 56.100 -0.043 0.000 0.837 266 R CB 1.121 31.406 30.300 -0.025 0.000 1.133 266 R HN 0.916 nan 8.270 nan 0.000 0.450 267 L N 3.028 124.198 121.223 -0.087 0.000 2.370 267 L HA 0.417 4.757 4.340 -0.000 0.000 0.266 267 L C -0.566 176.236 176.870 -0.113 0.000 1.002 267 L CA -1.282 53.485 54.840 -0.121 0.000 0.818 267 L CB 2.293 44.200 42.059 -0.254 0.000 1.325 267 L HN 0.573 nan 8.230 nan 0.000 0.418 268 D N 1.063 121.398 120.400 -0.109 0.000 2.341 268 D HA 0.319 4.959 4.640 -0.000 0.000 0.245 268 D C 0.190 176.219 176.300 -0.451 0.000 1.106 268 D CA 0.189 54.020 54.000 -0.282 0.000 0.905 268 D CB 1.759 42.338 40.800 -0.369 0.000 1.202 268 D HN 0.627 nan 8.370 nan 0.000 0.426 269 T N -1.703 112.520 114.554 -0.552 0.000 2.919 269 T HA 0.754 5.103 4.350 -0.000 0.000 0.282 269 T C -0.487 173.637 174.700 -0.959 0.000 1.020 269 T CA -0.721 61.109 62.100 -0.450 0.000 0.994 269 T CB 0.832 69.592 68.868 -0.179 0.000 1.180 269 T HN 0.195 nan 8.240 nan 0.000 0.566 270 F N -0.483 119.423 119.950 -0.073 0.000 2.588 270 F HA 0.495 5.022 4.527 -0.000 0.000 0.314 270 F C 0.436 176.200 175.800 -0.060 0.000 1.069 270 F CA -1.201 56.747 58.000 -0.088 0.000 0.931 270 F CB 1.854 40.791 39.000 -0.104 0.000 1.260 270 F HN 0.681 nan 8.300 nan 0.000 0.465 271 E N 1.371 121.633 120.200 0.103 0.000 2.465 271 E HA 0.336 4.686 4.350 -0.000 0.000 0.260 271 E C -0.286 176.351 176.600 0.061 0.000 0.980 271 E CA -0.321 56.111 56.400 0.053 0.000 0.927 271 E CB 0.764 30.489 29.700 0.042 0.000 0.934 271 E HN 0.680 nan 8.360 nan 0.000 0.459 272 A N 4.606 127.444 122.820 0.031 0.000 2.531 272 A HA -0.017 4.302 4.320 -0.000 0.000 0.236 272 A C 0.050 177.643 177.584 0.015 0.000 1.062 272 A CA -0.089 51.959 52.037 0.019 0.000 0.760 272 A CB 0.341 19.343 19.000 0.003 0.000 0.995 272 A HN 0.561 nan 8.150 nan 0.000 0.501 273 E N 2.215 122.419 120.200 0.007 0.000 2.180 273 E HA 0.075 4.425 4.350 -0.000 0.000 0.283 273 E C 0.723 177.324 176.600 0.002 0.000 1.061 273 E CA -0.402 56.000 56.400 0.003 0.000 0.861 273 E CB 0.802 30.498 29.700 -0.007 0.000 1.056 273 E HN 0.565 nan 8.360 nan 0.000 0.407 274 K N 2.206 122.610 120.400 0.007 0.000 2.050 274 K HA -0.186 4.134 4.320 -0.000 0.000 0.233 274 K C 0.428 177.032 176.600 0.006 0.000 0.929 274 K CA 1.489 57.781 56.287 0.007 0.000 1.037 274 K CB -0.191 32.316 32.500 0.012 0.000 0.663 274 K HN 0.447 nan 8.250 nan 0.000 0.589 275 N N 1.563 120.269 118.700 0.011 0.000 2.609 275 N HA 0.118 4.858 4.740 -0.000 0.000 0.268 275 N C -0.952 174.565 175.510 0.011 0.000 1.106 275 N CA -0.100 52.955 53.050 0.009 0.000 0.823 275 N CB 1.493 39.988 38.487 0.013 0.000 1.263 275 N HN 0.220 nan 8.380 nan 0.000 0.533 276 Q N 0.984 120.783 119.800 -0.002 0.000 2.327 276 Q HA 0.277 4.617 4.340 -0.000 0.000 0.254 276 Q C -0.252 175.734 176.000 -0.024 0.000 0.952 276 Q CA 0.080 55.879 55.803 -0.005 0.000 0.884 276 Q CB 1.517 30.239 28.738 -0.027 0.000 1.224 276 Q HN 0.265 nan 8.270 nan 0.000 0.422 277 Q N 1.368 121.150 119.800 -0.030 0.000 2.331 277 Q HA 0.417 4.757 4.340 -0.000 0.000 0.272 277 Q C -1.366 174.537 176.000 -0.162 0.000 1.062 277 Q CA -0.565 55.153 55.803 -0.142 0.000 0.806 277 Q CB 2.730 31.321 28.738 -0.244 0.000 1.312 277 Q HN 0.410 nan 8.270 nan 0.000 0.431 278 V N 3.132 122.943 119.914 -0.171 0.000 2.427 278 V HA 0.454 4.574 4.120 -0.000 0.000 0.286 278 V C -0.694 175.262 176.094 -0.230 0.000 1.034 278 V CA -0.315 61.962 62.300 -0.039 0.000 0.893 278 V CB 0.745 32.645 31.823 0.128 0.000 0.982 278 V HN 0.558 nan 8.190 nan 0.000 0.452 279 F N 3.981 123.970 119.950 0.065 0.000 2.375 279 F HA 0.396 4.923 4.527 0.001 0.000 0.361 279 F C -0.232 175.505 175.800 -0.104 0.000 1.117 279 F CA -0.506 57.523 58.000 0.049 0.000 1.037 279 F CB 1.096 40.143 39.000 0.077 0.000 1.192 279 F HN 0.443 nan 8.300 nan 0.000 0.452 280 Y N 5.339 125.417 120.300 -0.370 0.000 2.504 280 Y HA 0.501 5.051 4.550 -0.000 0.000 0.351 280 Y C -0.282 175.339 175.900 -0.465 0.000 0.988 280 Y CA -0.411 57.275 58.100 -0.691 0.000 1.239 280 Y CB 0.193 37.655 38.460 -1.663 0.000 1.128 280 Y HN 0.395 nan 8.280 nan 0.000 0.525 281 I N 5.118 125.629 120.570 -0.098 0.000 2.392 281 I HA 0.546 4.716 4.170 -0.000 0.000 0.295 281 I C 0.454 176.672 176.117 0.170 0.000 0.985 281 I CA -0.497 60.869 61.300 0.110 0.000 1.221 281 I CB 1.641 39.710 38.000 0.115 0.000 1.366 281 I HN 0.682 nan 8.210 nan 0.000 0.467 282 G N 2.632 111.537 108.800 0.175 0.000 2.571 282 G HA2 0.674 4.633 3.960 -0.000 0.000 0.304 282 G HA3 0.674 4.633 3.960 -0.000 0.000 0.304 282 G C -1.244 173.417 174.900 -0.399 0.000 1.314 282 G CA -0.386 44.761 45.100 0.078 0.000 0.975 282 G HN 0.511 nan 8.290 nan 0.000 0.485 283 T N -0.640 113.909 114.554 -0.009 0.000 2.840 283 T HA 0.366 4.716 4.350 -0.000 0.000 0.317 283 T C -0.362 174.550 174.700 0.354 0.000 1.401 283 T CA -0.691 61.434 62.100 0.041 0.000 1.028 283 T CB 1.583 70.576 68.868 0.207 0.000 1.317 283 T HN 0.307 nan 8.240 nan 0.000 0.495 284 N N 1.251 120.157 118.700 0.343 0.000 2.205 284 N HA 0.133 4.873 4.740 -0.000 0.000 0.201 284 N C -0.412 175.291 175.510 0.322 0.000 1.128 284 N CA 0.160 53.408 53.050 0.329 0.000 0.867 284 N CB 0.746 39.373 38.487 0.233 0.000 0.996 284 N HN 0.578 nan 8.380 nan 0.000 0.503 285 Q N 0.734 120.692 119.800 0.262 0.000 2.368 285 Q HA 0.278 4.617 4.340 -0.000 0.000 0.263 285 Q C -1.926 174.134 176.000 0.100 0.000 1.009 285 Q CA -1.788 54.112 55.803 0.162 0.000 0.818 285 Q CB 2.027 30.841 28.738 0.126 0.000 1.239 285 Q HN -0.044 nan 8.270 nan 0.000 0.464 286 P HA -0.227 nan 4.420 nan 0.000 0.217 286 P C 0.375 177.838 177.300 0.273 0.000 1.148 286 P CA 1.334 64.353 63.100 -0.136 0.000 0.828 286 P CB 0.423 31.771 31.700 -0.587 0.000 0.783 287 E N -0.684 119.621 120.200 0.174 0.000 2.153 287 E HA -0.119 4.231 4.350 -0.000 0.000 0.194 287 E C 1.996 178.752 176.600 0.259 0.000 0.988 287 E CA 0.634 57.172 56.400 0.230 0.000 0.811 287 E CB -1.452 28.332 29.700 0.140 0.000 0.746 287 E HN 0.116 nan 8.360 nan 0.000 0.466 288 V N 0.385 120.438 119.914 0.230 0.000 2.407 288 V HA -0.204 3.916 4.120 -0.000 0.000 0.248 288 V C 1.720 177.983 176.094 0.283 0.000 1.055 288 V CA 1.486 63.947 62.300 0.268 0.000 1.049 288 V CB -0.190 31.761 31.823 0.213 0.000 0.662 288 V HN 0.281 nan 8.190 nan 0.000 0.455 289 L N -0.173 121.185 121.223 0.225 0.000 2.109 289 L HA -0.096 4.244 4.340 -0.000 0.000 0.207 289 L C 2.638 179.608 176.870 0.166 0.000 1.086 289 L CA 1.896 56.742 54.840 0.009 0.000 0.760 289 L CB -1.060 40.774 42.059 -0.374 0.000 0.910 289 L HN 0.337 nan 8.230 nan 0.000 0.437 290 T N -0.777 114.029 114.554 0.421 0.000 2.759 290 T HA -0.220 4.130 4.350 -0.000 0.000 0.269 290 T C 1.767 176.609 174.700 0.237 0.000 1.042 290 T CA 1.681 64.051 62.100 0.451 0.000 1.140 290 T CB -0.083 69.099 68.868 0.523 0.000 0.864 290 T HN 0.245 nan 8.240 nan 0.000 0.455 291 E N 0.911 121.232 120.200 0.201 0.000 2.158 291 E HA 0.048 4.398 4.350 -0.000 0.000 0.191 291 E C 1.968 178.552 176.600 -0.027 0.000 0.982 291 E CA 0.650 57.124 56.400 0.123 0.000 0.823 291 E CB -0.505 29.329 29.700 0.223 0.000 0.766 291 E HN 0.513 nan 8.360 nan 0.000 0.468 292 I N 0.509 121.029 120.570 -0.083 0.000 2.099 292 I HA -0.303 3.867 4.170 -0.000 0.000 0.239 292 I C 2.758 178.709 176.117 -0.276 0.000 1.066 292 I CA 1.657 62.811 61.300 -0.244 0.000 1.324 292 I CB -0.401 37.505 38.000 -0.156 0.000 1.037 292 I HN 0.159 nan 8.210 nan 0.000 0.401 293 R N 1.214 121.659 120.500 -0.091 0.000 2.094 293 R HA -0.208 4.131 4.340 -0.000 0.000 0.239 293 R C 2.494 178.650 176.300 -0.241 0.000 1.137 293 R CA 1.786 57.812 56.100 -0.123 0.000 0.943 293 R CB -0.241 30.053 30.300 -0.010 0.000 0.850 293 R HN 0.243 nan 8.270 nan 0.000 0.433 294 R N -1.212 119.186 120.500 -0.170 0.000 2.096 294 R HA -0.176 4.164 4.340 -0.000 0.000 0.235 294 R C 2.385 178.548 176.300 -0.229 0.000 1.127 294 R CA 1.830 57.823 56.100 -0.178 0.000 0.968 294 R CB -0.457 29.798 30.300 -0.075 0.000 0.861 294 R HN 0.484 nan 8.270 nan 0.000 0.440 295 H N 0.639 119.482 119.070 -0.378 0.000 2.326 295 H HA 0.007 4.563 4.556 -0.001 0.000 0.301 295 H C 1.946 176.869 175.328 -0.676 0.000 1.081 295 H CA 1.685 57.426 56.048 -0.512 0.000 1.334 295 H CB -0.072 29.243 29.762 -0.745 0.000 1.385 295 H HN 0.038 nan 8.280 nan 0.000 0.504 296 I N -0.249 119.805 120.570 -0.860 0.000 2.163 296 I HA -0.259 3.911 4.170 -0.000 0.000 0.243 296 I C 1.910 177.686 176.117 -0.568 0.000 1.085 296 I CA 0.785 61.445 61.300 -1.068 0.000 1.347 296 I CB -0.200 37.161 38.000 -1.065 0.000 1.044 296 I HN 0.290 nan 8.210 nan 0.000 0.408 297 L N 0.535 121.503 121.223 -0.425 0.000 2.083 297 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 297 L C 2.517 179.229 176.870 -0.263 0.000 1.083 297 L CA 2.195 56.857 54.840 -0.297 0.000 0.752 297 L CB -1.298 40.594 42.059 -0.278 0.000 0.899 297 L HN 0.225 nan 8.230 nan 0.000 0.433 298 A N -1.320 121.319 122.820 -0.302 0.000 1.984 298 A HA -0.014 4.306 4.320 -0.000 0.000 0.214 298 A C 1.860 179.282 177.584 -0.270 0.000 1.173 298 A CA 0.983 52.870 52.037 -0.250 0.000 0.673 298 A CB -0.133 18.734 19.000 -0.222 0.000 0.830 298 A HN 0.496 nan 8.150 nan 0.000 0.453 299 N N -1.696 116.758 118.700 -0.410 0.000 2.273 299 N HA 0.211 4.950 4.740 -0.000 0.000 0.192 299 N C -0.193 175.227 175.510 -0.149 0.000 1.132 299 N CA -0.158 52.672 53.050 -0.367 0.000 0.887 299 N CB 0.259 38.340 38.487 -0.677 0.000 1.048 299 N HN 0.448 nan 8.380 nan 0.000 0.490 300 F N 1.881 121.588 119.950 -0.406 0.000 2.450 300 F HA 0.062 4.589 4.527 -0.001 0.000 0.339 300 F C 1.818 177.509 175.800 -0.183 0.000 1.146 300 F CA -0.296 57.540 58.000 -0.273 0.000 1.267 300 F CB 1.377 40.230 39.000 -0.245 0.000 1.178 300 F HN -0.097 nan 8.300 nan 0.000 0.585 301 E N 0.843 121.018 120.200 -0.042 0.000 2.190 301 E HA -0.033 4.317 4.350 -0.000 0.000 0.191 301 E C -0.212 176.380 176.600 -0.014 0.000 0.978 301 E CA 0.430 56.800 56.400 -0.049 0.000 0.839 301 E CB 0.144 29.796 29.700 -0.080 0.000 0.787 301 E HN 0.496 nan 8.360 nan 0.000 0.473 302 N N 1.692 120.395 118.700 0.005 0.000 2.437 302 N HA 0.201 4.941 4.740 -0.000 0.000 0.259 302 N C -0.577 175.008 175.510 0.124 0.000 0.983 302 N CA -0.107 52.969 53.050 0.044 0.000 0.937 302 N CB 1.720 40.218 38.487 0.018 0.000 1.122 302 N HN -0.005 nan 8.380 nan 0.000 0.499 303 L N 3.522 124.781 121.223 0.060 0.000 2.439 303 L HA 0.274 4.614 4.340 -0.000 0.000 0.269 303 L C -1.616 175.288 176.870 0.056 0.000 1.179 303 L CA -1.382 53.481 54.840 0.038 0.000 0.828 303 L CB 0.204 42.262 42.059 -0.001 0.000 1.106 303 L HN 0.239 nan 8.230 nan 0.000 0.467 304 P HA 0.048 nan 4.420 nan 0.000 0.275 304 P C 0.609 177.936 177.300 0.046 0.000 1.266 304 P CA -0.425 62.717 63.100 0.070 0.000 0.793 304 P CB 1.127 32.866 31.700 0.064 0.000 1.074 305 V N -0.288 119.658 119.914 0.052 0.000 2.379 305 V HA 0.107 4.227 4.120 -0.000 0.000 0.243 305 V C 1.127 177.245 176.094 0.040 0.000 1.035 305 V CA 2.137 64.447 62.300 0.016 0.000 1.035 305 V CB -0.632 31.189 31.823 -0.004 0.000 0.673 305 V HN 0.796 nan 8.190 nan 0.000 0.457 306 A N -1.344 121.536 122.820 0.100 0.000 2.587 306 A HA 0.783 5.103 4.320 -0.000 0.000 0.293 306 A C -0.276 177.446 177.584 0.231 0.000 1.087 306 A CA 0.137 52.288 52.037 0.189 0.000 0.692 306 A CB 1.857 21.013 19.000 0.260 0.000 1.291 306 A HN 0.456 nan 8.150 nan 0.000 0.407 307 G N 1.314 110.258 108.800 0.240 0.000 3.025 307 G HA2 0.528 4.488 3.960 -0.000 0.000 0.305 307 G HA3 0.528 4.488 3.960 -0.000 0.000 0.305 307 G C -1.194 173.837 174.900 0.217 0.000 1.568 307 G CA -0.337 44.876 45.100 0.187 0.000 0.916 307 G HN 0.456 nan 8.290 nan 0.000 0.502 308 E N 1.280 121.579 120.200 0.166 0.000 2.175 308 E HA 0.280 4.630 4.350 -0.000 0.000 0.278 308 E C -1.266 175.387 176.600 0.089 0.000 0.969 308 E CA -0.715 55.765 56.400 0.134 0.000 0.796 308 E CB 2.640 32.353 29.700 0.021 0.000 1.104 308 E HN 0.520 nan 8.360 nan 0.000 0.395 309 Y N 2.855 123.203 120.300 0.079 0.000 2.361 309 Y HA 0.489 5.039 4.550 0.000 0.000 0.332 309 Y C -0.709 175.332 175.900 0.235 0.000 1.101 309 Y CA -0.649 57.531 58.100 0.134 0.000 1.137 309 Y CB 1.114 39.752 38.460 0.295 0.000 1.207 309 Y HN 0.411 nan 8.280 nan 0.000 0.463 310 M N 6.319 125.458 119.600 -0.769 0.000 2.224 310 M HA 0.159 4.639 4.480 -0.000 0.000 0.281 310 M C -1.689 174.248 176.300 -0.604 0.000 1.025 310 M CA -0.609 54.401 55.300 -0.483 0.000 0.954 310 M CB 1.839 34.375 32.600 -0.107 0.000 1.639 310 M HN 0.907 nan 8.290 nan 0.000 0.461 311 H N 2.444 121.291 119.070 -0.373 0.000 2.505 311 H HA 0.296 4.852 4.556 -0.000 0.000 0.351 311 H C 1.074 176.370 175.328 -0.055 0.000 1.151 311 H CA 0.246 56.266 56.048 -0.047 0.000 1.339 311 H CB 1.330 31.322 29.762 0.383 0.000 1.483 311 H HN 0.693 nan 8.280 nan 0.000 0.558 312 R N 2.339 122.440 120.500 -0.666 0.000 2.096 312 R HA -0.194 4.146 4.340 -0.000 0.000 0.240 312 R C 0.732 177.041 176.300 0.015 0.000 1.139 312 R CA 2.308 58.194 56.100 -0.357 0.000 0.952 312 R CB -0.256 29.771 30.300 -0.455 0.000 0.854 312 R HN 0.780 nan 8.270 nan 0.000 0.436 313 D N 0.879 121.396 120.400 0.195 0.000 2.104 313 D HA -0.197 4.443 4.640 -0.000 0.000 0.194 313 D C 1.914 178.260 176.300 0.076 0.000 0.994 313 D CA 0.966 55.068 54.000 0.169 0.000 0.830 313 D CB -0.325 40.605 40.800 0.216 0.000 0.959 313 D HN 0.255 nan 8.370 nan 0.000 0.452 314 I N 0.530 121.166 120.570 0.111 0.000 2.493 314 I HA -0.237 3.933 4.170 -0.000 0.000 0.254 314 I C 2.067 178.170 176.117 -0.023 0.000 1.160 314 I CA 0.880 62.178 61.300 -0.004 0.000 1.445 314 I CB -0.701 37.328 38.000 0.048 0.000 1.086 314 I HN 0.006 nan 8.210 nan 0.000 0.433 315 Y N 1.972 122.232 120.300 -0.067 0.000 2.114 315 Y HA -0.309 4.240 4.550 -0.000 0.000 0.284 315 Y C 2.291 178.238 175.900 0.077 0.000 1.143 315 Y CA 2.242 60.341 58.100 -0.002 0.000 1.135 315 Y CB -0.173 38.297 38.460 0.015 0.000 0.980 315 Y HN 0.217 nan 8.280 nan 0.000 0.499 316 D N 0.542 121.158 120.400 0.360 0.000 2.104 316 D HA -0.232 4.407 4.640 -0.000 0.000 0.194 316 D C 2.293 178.651 176.300 0.095 0.000 0.994 316 D CA 1.991 56.139 54.000 0.246 0.000 0.830 316 D CB -0.449 40.445 40.800 0.157 0.000 0.959 316 D HN 0.473 nan 8.370 nan 0.000 0.452 317 I N 1.005 121.579 120.570 0.007 0.000 2.315 317 I HA -0.215 3.955 4.170 -0.000 0.000 0.248 317 I C 2.400 178.498 176.117 -0.031 0.000 1.117 317 I CA 0.756 62.039 61.300 -0.027 0.000 1.404 317 I CB -0.167 37.745 38.000 -0.148 0.000 1.071 317 I HN -0.077 nan 8.210 nan 0.000 0.419 318 A N 0.073 122.829 122.820 -0.107 0.000 1.969 318 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 318 A C 1.483 179.037 177.584 -0.050 0.000 1.169 318 A CA 0.775 52.704 52.037 -0.180 0.000 0.635 318 A CB -0.419 18.290 19.000 -0.485 0.000 0.810 318 A HN 0.439 nan 8.150 nan 0.000 0.445 378 P HA -0.153 nan 4.420 nan 0.000 0.122 378 P C -1.910 175.336 177.300 -0.089 0.000 0.858 378 P CA 0.022 63.080 63.100 -0.070 0.000 1.002 378 P CB -0.203 31.457 31.700 -0.066 0.000 1.539 379 P HA -0.231 nan 4.420 nan 0.000 0.220 379 P C 1.494 178.711 177.300 -0.139 0.000 1.155 379 P CA 1.764 64.808 63.100 -0.093 0.000 0.880 379 P CB 0.022 31.667 31.700 -0.092 0.000 0.790 380 R N -1.309 119.018 120.500 -0.287 0.000 2.148 380 R HA 0.047 4.386 4.340 -0.000 0.000 0.227 380 R C 2.721 178.827 176.300 -0.323 0.000 1.103 380 R CA 1.267 57.074 56.100 -0.488 0.000 0.983 380 R CB -0.565 29.005 30.300 -1.217 0.000 0.874 380 R HN 0.265 nan 8.270 nan 0.000 0.451 381 M N 0.163 119.625 119.600 -0.229 0.000 2.200 381 M HA -0.106 4.373 4.480 -0.000 0.000 0.265 381 M C 1.826 178.176 176.300 0.084 0.000 1.066 381 M CA 1.553 56.776 55.300 -0.127 0.000 1.127 381 M CB 0.025 32.593 32.600 -0.053 0.000 1.379 381 M HN 0.000 nan 8.290 nan 0.000 0.420 382 K N 0.082 120.519 120.400 0.062 0.000 2.097 382 K HA -0.164 4.156 4.320 -0.000 0.000 0.206 382 K C 1.684 178.318 176.600 0.056 0.000 1.049 382 K CA 1.511 57.842 56.287 0.072 0.000 0.933 382 K CB -0.377 32.146 32.500 0.038 0.000 0.717 382 K HN 0.224 nan 8.250 nan 0.000 0.442 383 N N 0.460 119.212 118.700 0.087 0.000 2.142 383 N HA -0.161 4.578 4.740 -0.000 0.000 0.186 383 N C 1.395 176.992 175.510 0.145 0.000 1.023 383 N CA 1.213 54.328 53.050 0.108 0.000 0.852 383 N CB -0.057 38.537 38.487 0.179 0.000 0.998 383 N HN 0.296 nan 8.380 nan 0.000 0.424 384 W N 1.161 122.416 121.300 -0.075 0.000 2.388 384 W HA -0.075 4.585 4.660 -0.001 0.000 0.294 384 W C 2.345 178.912 176.519 0.080 0.000 1.212 384 W CA 0.355 57.704 57.345 0.007 0.000 1.271 384 W CB -0.125 29.284 29.460 -0.085 0.000 1.126 384 W HN 0.172 nan 8.180 nan 0.000 0.535 385 R N 1.410 122.030 120.500 0.198 0.000 2.073 385 R HA -0.158 4.182 4.340 -0.000 0.000 0.234 385 R C 1.305 177.538 176.300 -0.111 0.000 1.134 385 R CA 2.001 58.037 56.100 -0.106 0.000 0.952 385 R CB -0.979 29.002 30.300 -0.532 0.000 0.850 385 R HN 0.101 nan 8.270 nan 0.000 0.433 386 D N 0.560 120.896 120.400 -0.107 0.000 2.144 386 D HA -0.115 4.525 4.640 -0.000 0.000 0.200 386 D C 1.793 177.941 176.300 -0.253 0.000 0.978 386 D CA 1.215 55.127 54.000 -0.146 0.000 0.833 386 D CB 0.042 40.772 40.800 -0.117 0.000 0.961 386 D HN 0.338 nan 8.370 nan 0.000 0.470 387 K N -0.847 119.293 120.400 -0.434 0.000 2.186 387 K HA 0.014 4.334 4.320 -0.000 0.000 0.202 387 K C 0.124 176.153 176.600 -0.951 0.000 1.052 387 K CA 0.533 56.306 56.287 -0.856 0.000 0.965 387 K CB 0.378 32.000 32.500 -1.462 0.000 0.746 387 K HN 0.189 nan 8.250 nan 0.000 0.457 388 Y N 0.064 120.323 120.300 -0.067 0.000 2.391 388 Y HA 0.146 4.696 4.550 0.000 0.000 0.341 388 Y C 0.993 176.902 175.900 0.015 0.000 0.965 388 Y CA -0.852 57.261 58.100 0.023 0.000 1.067 388 Y CB 1.840 40.338 38.460 0.063 0.000 1.199 388 Y HN -0.067 nan 8.280 nan 0.000 0.450 389 E N 1.672 121.889 120.200 0.028 0.000 2.158 389 E HA -0.067 4.283 4.350 -0.000 0.000 0.191 389 E C -0.605 175.681 176.600 -0.525 0.000 0.982 389 E CA 0.614 56.791 56.400 -0.371 0.000 0.823 389 E CB 0.225 29.676 29.700 -0.415 0.000 0.766 389 E HN 0.751 nan 8.360 nan 0.000 0.468 390 H N -0.479 118.695 119.070 0.174 0.000 2.511 390 H HA 0.352 4.908 4.556 0.000 0.000 0.328 390 H C -1.060 174.542 175.328 0.457 0.000 1.044 390 H CA -0.476 55.783 56.048 0.352 0.000 1.212 390 H CB 1.071 31.121 29.762 0.481 0.000 1.428 390 H HN 0.123 nan 8.280 nan 0.000 0.483 391 H N 2.156 121.356 119.070 0.218 0.000 2.524 391 H HA 0.341 4.897 4.556 -0.000 0.000 0.353 391 H C -1.037 174.276 175.328 -0.025 0.000 1.136 391 H CA -1.224 54.883 56.048 0.097 0.000 1.193 391 H CB 2.475 32.278 29.762 0.068 0.000 1.558 391 H HN 0.257 nan 8.280 nan 0.000 0.515 392 L N 4.221 125.438 121.223 -0.011 0.000 2.372 392 L HA 0.299 4.639 4.340 -0.000 0.000 0.274 392 L C -1.443 175.273 176.870 -0.257 0.000 0.988 392 L CA -0.397 54.377 54.840 -0.110 0.000 0.833 392 L CB 1.113 43.086 42.059 -0.143 0.000 1.236 392 L HN 0.571 nan 8.230 nan 0.000 0.410 393 L N 6.234 127.286 121.223 -0.287 0.000 2.302 393 L HA 0.337 4.677 4.340 -0.000 0.000 0.285 393 L C -0.576 176.274 176.870 -0.033 0.000 1.090 393 L CA -0.481 54.156 54.840 -0.338 0.000 0.866 393 L CB 0.951 42.633 42.059 -0.629 0.000 1.244 393 L HN 0.514 nan 8.230 nan 0.000 0.435 394 L N 4.949 126.204 121.223 0.053 0.000 2.259 394 L HA 0.288 4.628 4.340 -0.000 0.000 0.288 394 L C 0.048 177.089 176.870 0.286 0.000 1.051 394 L CA 0.123 55.064 54.840 0.168 0.000 0.824 394 L CB 0.673 42.807 42.059 0.124 0.000 1.206 394 L HN 0.364 nan 8.230 nan 0.000 0.429 395 K N 6.053 126.619 120.400 0.276 0.000 2.253 395 K HA 0.475 4.795 4.320 -0.000 0.000 0.277 395 K C -0.877 175.833 176.600 0.185 0.000 1.053 395 K CA -0.586 55.830 56.287 0.214 0.000 0.892 395 K CB 0.663 33.231 32.500 0.113 0.000 1.102 395 K HN 0.566 nan 8.250 nan 0.000 0.469 396 M N 1.961 121.693 119.600 0.220 0.000 2.762 396 M HA 0.642 5.122 4.480 -0.000 0.000 0.306 396 M C -0.465 175.911 176.300 0.128 0.000 1.223 396 M CA -0.884 54.541 55.300 0.207 0.000 0.896 396 M CB 1.586 34.388 32.600 0.337 0.000 1.684 396 M HN 0.705 nan 8.290 nan 0.000 0.491 397 A N -0.662 122.218 122.820 0.100 0.000 2.594 397 A HA 0.818 5.137 4.320 -0.000 0.000 0.291 397 A C 0.154 177.771 177.584 0.055 0.000 1.105 397 A CA 0.024 52.096 52.037 0.058 0.000 0.694 397 A CB 0.940 19.957 19.000 0.029 0.000 1.291 397 A HN 1.215 nan 8.150 nan 0.000 0.410 398 G N 0.781 109.604 108.800 0.039 0.000 2.634 398 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.309 398 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.309 398 G C 0.430 175.352 174.900 0.038 0.000 1.265 398 G CA 1.203 46.322 45.100 0.031 0.000 0.998 398 G HN 0.861 nan 8.290 nan 0.000 0.551 399 D N 1.051 121.464 120.400 0.022 0.000 2.224 399 D HA 0.088 4.727 4.640 -0.000 0.000 0.205 399 D C 2.524 178.829 176.300 0.009 0.000 0.965 399 D CA 1.733 55.739 54.000 0.010 0.000 0.852 399 D CB -1.000 39.791 40.800 -0.016 0.000 0.947 399 D HN 0.708 nan 8.370 nan 0.000 0.494 400 G N 0.715 109.531 108.800 0.027 0.000 2.485 400 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.221 400 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.221 400 G C 1.786 176.757 174.900 0.118 0.000 1.115 400 G CA 0.696 45.823 45.100 0.045 0.000 0.751 400 G HN 0.235 nan 8.290 nan 0.000 0.567 401 V N 1.373 121.390 119.914 0.171 0.000 2.255 401 V HA -0.116 4.003 4.120 -0.000 0.000 0.247 401 V C 3.113 179.372 176.094 0.275 0.000 1.051 401 V CA 2.228 64.716 62.300 0.313 0.000 1.018 401 V CB -1.050 30.906 31.823 0.222 0.000 0.641 401 V HN 0.440 nan 8.190 nan 0.000 0.445 402 G N -1.383 107.499 108.800 0.137 0.000 2.422 402 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.218 402 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.218 402 G C 1.532 176.438 174.900 0.009 0.000 1.140 402 G CA 0.807 45.964 45.100 0.094 0.000 0.775 402 G HN 0.557 nan 8.290 nan 0.000 0.545 403 E N 0.267 120.410 120.200 -0.095 0.000 2.051 403 E HA -0.039 4.311 4.350 -0.000 0.000 0.192 403 E C 2.818 179.248 176.600 -0.284 0.000 0.991 403 E CA 0.892 57.099 56.400 -0.321 0.000 0.799 403 E CB -0.147 29.180 29.700 -0.621 0.000 0.748 403 E HN 0.348 nan 8.360 nan 0.000 0.449 404 A N 1.292 124.049 122.820 -0.104 0.000 1.898 404 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 404 A C 2.069 179.474 177.584 -0.299 0.000 1.181 404 A CA 1.598 53.633 52.037 -0.003 0.000 0.620 404 A CB -0.406 18.493 19.000 -0.169 0.000 0.819 404 A HN 0.143 nan 8.150 nan 0.000 0.442 405 K N -0.189 120.054 120.400 -0.261 0.000 2.057 405 K HA -0.151 4.169 4.320 -0.000 0.000 0.207 405 K C 2.360 179.010 176.600 0.084 0.000 1.049 405 K CA 1.666 57.927 56.287 -0.044 0.000 0.931 405 K CB -0.190 32.527 32.500 0.362 0.000 0.714 405 K HN 0.469 nan 8.250 nan 0.000 0.440 406 S N -0.316 115.435 115.700 0.084 0.000 2.357 406 S HA -0.169 4.301 4.470 -0.000 0.000 0.221 406 S C 1.754 176.423 174.600 0.113 0.000 1.031 406 S CA 1.023 59.286 58.200 0.104 0.000 0.982 406 S CB -0.489 62.758 63.200 0.079 0.000 0.853 406 S HN 0.606 nan 8.310 nan 0.000 0.458 407 W N 1.858 123.146 121.300 -0.021 0.000 2.358 407 W HA 0.050 4.709 4.660 -0.001 0.000 0.303 407 W C 1.864 178.362 176.519 -0.035 0.000 1.208 407 W CA 1.358 58.707 57.345 0.007 0.000 1.274 407 W CB -0.461 29.088 29.460 0.148 0.000 1.138 407 W HN 0.306 nan 8.180 nan 0.000 0.515 408 L N -0.440 120.729 121.223 -0.090 0.000 2.083 408 L HA -0.260 4.079 4.340 -0.000 0.000 0.209 408 L C 2.291 179.159 176.870 -0.003 0.000 1.083 408 L CA 1.173 55.819 54.840 -0.323 0.000 0.752 408 L CB -1.334 40.178 42.059 -0.911 0.000 0.899 408 L HN -0.151 nan 8.230 nan 0.000 0.433 409 V N -0.009 120.006 119.914 0.169 0.000 2.287 409 V HA -0.339 3.781 4.120 -0.000 0.000 0.248 409 V C 2.055 178.222 176.094 0.122 0.000 1.053 409 V CA 2.232 64.734 62.300 0.338 0.000 1.027 409 V CB -0.483 31.504 31.823 0.273 0.000 0.646 409 V HN 0.424 nan 8.190 nan 0.000 0.447 410 D N -1.531 118.838 120.400 -0.051 0.000 2.097 410 D HA -0.188 4.452 4.640 -0.000 0.000 0.197 410 D C 1.958 178.098 176.300 -0.266 0.000 0.984 410 D CA 1.377 55.290 54.000 -0.145 0.000 0.826 410 D CB -0.312 40.375 40.800 -0.188 0.000 0.973 410 D HN 0.531 nan 8.370 nan 0.000 0.460 411 Y N 0.101 119.961 120.300 -0.733 0.000 2.114 411 Y HA -0.217 4.333 4.550 -0.001 0.000 0.282 411 Y C 1.531 177.057 175.900 -0.623 0.000 1.165 411 Y CA 1.477 59.018 58.100 -0.931 0.000 1.148 411 Y CB -0.499 36.943 38.460 -1.698 0.000 0.972 411 Y HN -0.017 nan 8.280 nan 0.000 0.504 412 F N 0.945 120.774 119.950 -0.202 0.000 2.802 412 F HA 0.022 4.550 4.527 0.001 0.000 0.300 412 F C 1.990 177.727 175.800 -0.106 0.000 1.168 412 F CA 0.593 58.506 58.000 -0.146 0.000 1.433 412 F CB -0.155 38.915 39.000 0.118 0.000 1.115 412 F HN 0.145 nan 8.300 nan 0.000 0.582 413 K N -0.196 120.201 120.400 -0.005 0.000 2.365 413 K HA -0.087 4.232 4.320 -0.000 0.000 0.197 413 K C 1.680 178.238 176.600 -0.070 0.000 1.042 413 K CA 0.960 57.246 56.287 -0.002 0.000 0.987 413 K CB 0.024 32.519 32.500 -0.009 0.000 0.779 413 K HN 0.317 nan 8.250 nan 0.000 0.484 414 Q N 0.738 120.428 119.800 -0.183 0.000 2.548 414 Q HA 0.288 4.627 4.340 -0.000 0.000 0.230 414 Q C 0.083 175.922 176.000 -0.269 0.000 0.899 414 Q CA 0.198 55.875 55.803 -0.210 0.000 0.936 414 Q CB 0.605 29.200 28.738 -0.238 0.000 1.114 414 Q HN 0.347 nan 8.270 nan 0.000 0.606 415 A N 1.355 123.861 122.820 -0.524 0.000 2.407 415 A HA 0.041 4.361 4.320 -0.000 0.000 0.248 415 A C 0.849 178.345 177.584 -0.148 0.000 1.082 415 A CA -0.049 51.660 52.037 -0.548 0.000 0.785 415 A CB 0.398 18.560 19.000 -1.396 0.000 1.020 415 A HN 0.515 nan 8.150 nan 0.000 0.489 416 E N 2.110 122.285 120.200 -0.041 0.000 2.048 416 E HA -0.207 4.143 4.350 -0.000 0.000 0.202 416 E C 1.335 178.022 176.600 0.144 0.000 1.021 416 E CA 1.871 58.316 56.400 0.074 0.000 0.825 416 E CB -0.366 29.384 29.700 0.083 0.000 0.756 416 E HN 0.823 nan 8.360 nan 0.000 0.454 417 G N -0.123 108.784 108.800 0.178 0.000 2.608 417 G HA2 0.073 4.033 3.960 -0.000 0.000 0.212 417 G HA3 0.073 4.033 3.960 -0.000 0.000 0.212 417 G C -0.253 174.373 174.900 -0.457 0.000 1.572 417 G CA 0.360 45.292 45.100 -0.281 0.000 1.064 417 G HN 0.353 nan 8.290 nan 0.000 0.556 418 D N -3.034 116.762 120.400 -1.006 0.000 2.665 418 D HA 0.553 5.192 4.640 -0.000 0.000 0.287 418 D C -1.453 174.717 176.300 -0.217 0.000 1.266 418 D CA -0.497 53.122 54.000 -0.635 0.000 0.830 418 D CB 1.787 42.471 40.800 -0.193 0.000 1.356 418 D HN 0.345 nan 8.370 nan 0.000 0.437 419 F N -0.194 119.778 119.950 0.037 0.000 2.686 419 F HA 0.799 5.326 4.527 0.000 0.000 0.311 419 F C -1.913 174.051 175.800 0.274 0.000 1.128 419 F CA -1.164 56.933 58.000 0.163 0.000 0.946 419 F CB 1.146 40.114 39.000 -0.052 0.000 1.336 419 F HN 0.213 nan 8.300 nan 0.000 0.457 420 F N -0.014 119.872 119.950 -0.107 0.000 2.629 420 F HA 0.847 5.374 4.527 -0.000 0.000 0.316 420 F C -1.961 173.863 175.800 0.039 0.000 1.081 420 F CA -1.804 56.026 58.000 -0.284 0.000 0.954 420 F CB 1.288 39.975 39.000 -0.521 0.000 1.337 420 F HN 0.400 nan 8.300 nan 0.000 0.474 421 V N 2.196 122.268 119.914 0.264 0.000 2.364 421 V HA 0.235 4.355 4.120 -0.000 0.000 0.272 421 V C -0.006 176.167 176.094 0.132 0.000 1.036 421 V CA -0.803 61.551 62.300 0.091 0.000 0.880 421 V CB 0.579 32.437 31.823 0.059 0.000 0.991 421 V HN 1.024 nan 8.190 nan 0.000 0.460 422 C N 4.099 123.432 119.300 0.055 0.000 2.689 422 C HA 0.290 4.750 4.460 -0.000 0.000 0.409 422 C C 1.259 176.275 174.990 0.043 0.000 1.293 422 C CA -0.166 58.932 59.018 0.132 0.000 2.136 422 C CB -0.223 27.581 27.740 0.106 0.000 2.719 422 C HN 0.879 nan 8.230 nan 0.000 0.644 423 T N 4.019 118.601 114.554 0.047 0.000 2.909 423 T HA 0.185 4.535 4.350 -0.000 0.000 0.286 423 T C -1.413 173.300 174.700 0.022 0.000 1.002 423 T CA -0.539 61.567 62.100 0.010 0.000 1.074 423 T CB 1.240 70.101 68.868 -0.010 0.000 0.984 423 T HN 0.492 nan 8.240 nan 0.000 0.495 424 P HA -0.199 nan 4.420 nan 0.000 0.220 424 P C 1.098 178.419 177.300 0.035 0.000 1.155 424 P CA 1.360 64.472 63.100 0.019 0.000 0.880 424 P CB 0.187 31.892 31.700 0.009 0.000 0.790 425 E N -0.533 119.683 120.200 0.027 0.000 2.072 425 E HA -0.168 4.182 4.350 -0.000 0.000 0.191 425 E C 1.952 178.580 176.600 0.047 0.000 0.985 425 E CA 1.159 57.578 56.400 0.031 0.000 0.801 425 E CB -0.793 28.913 29.700 0.011 0.000 0.750 425 E HN 0.440 nan 8.360 nan 0.000 0.452 426 E N 0.379 120.610 120.200 0.051 0.000 2.031 426 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 426 E C 2.330 179.014 176.600 0.141 0.000 0.994 426 E CA 1.019 57.470 56.400 0.085 0.000 0.800 426 E CB -0.434 29.335 29.700 0.116 0.000 0.752 426 E HN 0.380 nan 8.360 nan 0.000 0.447 427 G N 1.455 110.341 108.800 0.144 0.000 2.476 427 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.218 427 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.218 427 G C 1.796 176.840 174.900 0.240 0.000 1.164 427 G CA 1.584 46.800 45.100 0.193 0.000 0.768 427 G HN 0.407 nan 8.290 nan 0.000 0.560 428 S N 0.486 116.279 115.700 0.155 0.000 2.371 428 S HA 0.008 4.478 4.470 -0.000 0.000 0.224 428 S C 2.107 176.802 174.600 0.157 0.000 1.029 428 S CA 1.415 59.707 58.200 0.155 0.000 0.978 428 S CB -0.234 63.024 63.200 0.097 0.000 0.833 428 S HN 0.448 nan 8.310 nan 0.000 0.466 429 K N 1.647 122.118 120.400 0.117 0.000 2.148 429 K HA 0.154 4.474 4.320 -0.000 0.000 0.204 429 K C 2.461 179.124 176.600 0.105 0.000 1.050 429 K CA 1.000 57.342 56.287 0.091 0.000 0.942 429 K CB -0.462 32.066 32.500 0.048 0.000 0.724 429 K HN 0.505 nan 8.250 nan 0.000 0.446 430 A N 0.816 123.718 122.820 0.137 0.000 1.873 430 A HA -0.116 4.204 4.320 -0.000 0.000 0.215 430 A C 1.888 179.413 177.584 -0.098 0.000 1.186 430 A CA 1.174 53.283 52.037 0.121 0.000 0.616 430 A CB -0.616 18.502 19.000 0.196 0.000 0.823 430 A HN 0.183 nan 8.150 nan 0.000 0.442 431 F N -0.080 119.816 119.950 -0.089 0.000 2.186 431 F HA -0.023 4.504 4.527 -0.001 0.000 0.299 431 F C 2.079 177.644 175.800 -0.392 0.000 1.090 431 F CA 1.075 58.860 58.000 -0.358 0.000 1.307 431 F CB -0.233 38.583 39.000 -0.306 0.000 1.019 431 F HN 0.087 nan 8.300 nan 0.000 0.489 432 L N -1.036 120.221 121.223 0.056 0.000 2.131 432 L HA -0.261 4.079 4.340 -0.000 0.000 0.210 432 L C 2.585 179.499 176.870 0.074 0.000 1.092 432 L CA 1.390 56.296 54.840 0.111 0.000 0.759 432 L CB -0.748 41.394 42.059 0.138 0.000 0.903 432 L HN 0.298 nan 8.230 nan 0.000 0.435 433 H N 0.247 119.265 119.070 -0.086 0.000 2.333 433 H HA -0.192 4.364 4.556 -0.000 0.000 0.302 433 H C 2.463 177.692 175.328 -0.166 0.000 1.075 433 H CA 1.714 57.683 56.048 -0.132 0.000 1.348 433 H CB 0.347 30.013 29.762 -0.160 0.000 1.393 433 H HN 0.107 nan 8.280 nan 0.000 0.509 434 R N 0.815 121.153 120.500 -0.270 0.000 2.080 434 R HA -0.084 4.256 4.340 -0.000 0.000 0.236 434 R C 0.493 176.731 176.300 -0.103 0.000 1.137 434 R CA 1.132 57.046 56.100 -0.309 0.000 0.943 434 R CB -1.175 28.845 30.300 -0.467 0.000 0.846 434 R HN 0.176 nan 8.270 nan 0.000 0.431 435 F N -0.396 119.561 119.950 0.012 0.000 2.490 435 F HA 0.252 4.779 4.527 -0.000 0.000 0.336 435 F C 1.636 177.411 175.800 -0.041 0.000 1.178 435 F CA -0.073 57.953 58.000 0.044 0.000 1.301 435 F CB 0.743 39.813 39.000 0.117 0.000 1.175 435 F HN 0.402 nan 8.300 nan 0.000 0.593 436 A N 0.605 123.515 122.820 0.150 0.000 3.663 436 A HA -0.265 4.055 4.320 -0.000 0.000 0.254 436 A C 1.494 179.010 177.584 -0.115 0.000 1.037 436 A CA 0.746 52.799 52.037 0.026 0.000 1.450 436 A CB -2.302 16.704 19.000 0.011 0.000 1.014 436 A HN 1.153 nan 8.150 nan 0.000 0.865 437 A N -0.246 122.431 122.820 -0.237 0.000 1.883 437 A HA 0.245 4.565 4.320 -0.000 0.000 0.217 437 A C 2.585 179.906 177.584 -0.438 0.000 1.186 437 A CA 2.775 54.486 52.037 -0.545 0.000 0.624 437 A CB -1.163 17.180 19.000 -1.095 0.000 0.822 437 A HN 2.218 nan 8.150 nan 0.000 0.444 438 A N -0.529 122.160 122.820 -0.218 0.000 1.877 438 A HA 0.099 4.419 4.320 -0.000 0.000 0.216 438 A C 2.454 180.085 177.584 0.079 0.000 1.186 438 A CA 2.008 54.071 52.037 0.044 0.000 0.620 438 A CB -1.477 17.607 19.000 0.140 0.000 0.822 438 A HN 0.803 nan 8.150 nan 0.000 0.443 439 G N -0.553 108.300 108.800 0.088 0.000 2.442 439 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.219 439 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.219 439 G C 1.706 176.647 174.900 0.068 0.000 1.141 439 G CA 1.585 46.768 45.100 0.138 0.000 0.763 439 G HN 0.802 nan 8.290 nan 0.000 0.554 440 A N 1.615 124.437 122.820 0.004 0.000 1.842 440 A HA 0.090 4.409 4.320 -0.000 0.000 0.217 440 A C 2.904 180.510 177.584 0.036 0.000 1.206 440 A CA 2.999 55.030 52.037 -0.010 0.000 0.630 440 A CB -1.289 17.650 19.000 -0.100 0.000 0.839 440 A HN 1.043 nan 8.150 nan 0.000 0.447 441 A N -0.376 122.453 122.820 0.016 0.000 1.927 441 A HA -0.211 4.109 4.320 -0.000 0.000 0.220 441 A C 2.153 179.809 177.584 0.119 0.000 1.185 441 A CA 1.929 53.997 52.037 0.051 0.000 0.639 441 A CB -0.822 18.211 19.000 0.055 0.000 0.820 441 A HN 0.568 nan 8.150 nan 0.000 0.451 442 I N -1.329 119.304 120.570 0.104 0.000 2.163 442 I HA -0.294 3.876 4.170 -0.000 0.000 0.243 442 I C 2.799 178.968 176.117 0.086 0.000 1.085 442 I CA 1.755 63.112 61.300 0.094 0.000 1.347 442 I CB -0.286 37.760 38.000 0.076 0.000 1.044 442 I HN 0.286 nan 8.210 nan 0.000 0.408 443 R N -0.737 119.813 120.500 0.083 0.000 2.153 443 R HA -0.157 4.183 4.340 -0.000 0.000 0.218 443 R C 2.289 178.653 176.300 0.107 0.000 1.072 443 R CA 0.991 57.133 56.100 0.070 0.000 0.990 443 R CB -0.291 30.041 30.300 0.052 0.000 0.889 443 R HN 0.383 nan 8.270 nan 0.000 0.452 444 Y N 1.329 121.638 120.300 0.016 0.000 2.293 444 Y HA -0.224 4.326 4.550 -0.000 0.000 0.291 444 Y C 2.501 178.442 175.900 0.069 0.000 1.137 444 Y CA 1.362 59.473 58.100 0.018 0.000 1.202 444 Y CB 0.087 38.497 38.460 -0.083 0.000 0.990 444 Y HN -0.010 nan 8.280 nan 0.000 0.537 445 Q N 0.823 120.758 119.800 0.225 0.000 1.993 445 Q HA -0.213 4.126 4.340 -0.000 0.000 0.202 445 Q C 2.514 178.556 176.000 0.070 0.000 0.984 445 Q CA 1.892 57.794 55.803 0.166 0.000 0.837 445 Q CB -0.751 28.077 28.738 0.150 0.000 0.902 445 Q HN 0.603 nan 8.270 nan 0.000 0.423 446 A N -0.001 122.847 122.820 0.046 0.000 1.948 446 A HA -0.159 4.160 4.320 -0.000 0.000 0.220 446 A C 2.380 179.957 177.584 -0.012 0.000 1.177 446 A CA 1.832 53.877 52.037 0.014 0.000 0.636 446 A CB -0.743 18.259 19.000 0.003 0.000 0.815 446 A HN 0.280 nan 8.150 nan 0.000 0.449 447 V N -0.791 119.110 119.914 -0.021 0.000 2.358 447 V HA -0.193 3.926 4.120 -0.000 0.000 0.246 447 V C 1.628 177.631 176.094 -0.152 0.000 1.047 447 V CA 2.107 64.362 62.300 -0.076 0.000 1.035 447 V CB -0.904 30.884 31.823 -0.058 0.000 0.658 447 V HN 0.740 nan 8.190 nan 0.000 0.452 448 H N -1.344 117.577 119.070 -0.248 0.000 2.524 448 H HA 0.341 4.897 4.556 -0.000 0.000 0.299 448 H C 1.869 177.158 175.328 -0.065 0.000 1.074 448 H CA 0.230 56.173 56.048 -0.175 0.000 1.115 448 H CB 0.215 29.824 29.762 -0.255 0.000 1.522 448 H HN 0.190 nan 8.280 nan 0.000 0.543 449 S N 0.466 116.190 115.700 0.040 0.000 2.427 449 S HA -0.256 4.214 4.470 -0.000 0.000 0.261 449 S C 1.416 176.042 174.600 0.043 0.000 1.091 449 S CA 1.994 60.217 58.200 0.039 0.000 1.251 449 S CB -0.296 62.911 63.200 0.011 0.000 1.160 449 S HN 0.586 nan 8.310 nan 0.000 0.436 450 D N 0.785 121.199 120.400 0.024 0.000 2.845 450 D HA 0.163 4.803 4.640 -0.000 0.000 0.235 450 D C 0.661 176.983 176.300 0.037 0.000 1.158 450 D CA 0.232 54.247 54.000 0.025 0.000 0.990 450 D CB -0.058 40.748 40.800 0.009 0.000 1.094 450 D HN 0.691 nan 8.370 nan 0.000 0.486 451 E N 0.221 120.460 120.200 0.064 0.000 2.439 451 E HA -0.015 4.335 4.350 -0.000 0.000 0.185 451 E C -0.713 175.949 176.600 0.104 0.000 0.959 451 E CA -0.032 56.417 56.400 0.082 0.000 1.481 451 E CB 0.676 30.435 29.700 0.099 0.000 2.277 451 E HN 0.084 nan 8.360 nan 0.000 0.950 452 V N -0.333 119.650 119.914 0.114 0.000 2.925 452 V HA 0.620 4.740 4.120 -0.000 0.000 0.311 452 V C 0.110 176.263 176.094 0.099 0.000 1.104 452 V CA -1.045 61.328 62.300 0.122 0.000 0.954 452 V CB 1.800 33.733 31.823 0.183 0.000 1.022 452 V HN -0.019 nan 8.190 nan 0.000 0.427 453 E N 1.232 121.483 120.200 0.085 0.000 3.473 453 E HA 0.226 4.576 4.350 -0.000 0.000 0.309 453 E C -0.306 176.346 176.600 0.086 0.000 1.502 453 E CA -0.114 56.330 56.400 0.072 0.000 1.525 453 E CB 0.314 30.050 29.700 0.060 0.000 1.183 453 E HN 0.901 nan 8.360 nan 0.000 0.757 454 D N 0.041 120.487 120.400 0.076 0.000 2.383 454 D HA 0.123 4.762 4.640 -0.000 0.000 0.248 454 D C 0.025 176.386 176.300 0.102 0.000 1.170 454 D CA -0.409 53.641 54.000 0.083 0.000 0.977 454 D CB 0.597 41.438 40.800 0.068 0.000 1.120 454 D HN 0.073 nan 8.370 nan 0.000 0.481 455 I N 2.004 122.640 120.570 0.111 0.000 2.556 455 I HA 0.042 4.211 4.170 -0.000 0.000 0.284 455 I C 0.517 176.714 176.117 0.133 0.000 1.114 455 I CA 0.083 61.460 61.300 0.129 0.000 1.418 455 I CB 0.021 38.098 38.000 0.127 0.000 1.394 455 I HN 0.209 nan 8.210 nan 0.000 0.552 456 L N 6.425 127.751 121.223 0.171 0.000 2.280 456 L HA 0.599 4.939 4.340 -0.000 0.000 0.287 456 L C -0.194 176.822 176.870 0.244 0.000 1.023 456 L CA -0.450 54.501 54.840 0.184 0.000 0.819 456 L CB 1.190 43.367 42.059 0.196 0.000 1.212 456 L HN 0.756 nan 8.230 nan 0.000 0.420 457 A N 6.894 129.834 122.820 0.199 0.000 2.318 457 A HA 0.741 5.061 4.320 -0.000 0.000 0.317 457 A C -1.035 176.709 177.584 0.267 0.000 1.159 457 A CA -0.535 51.634 52.037 0.220 0.000 0.799 457 A CB 1.007 20.137 19.000 0.217 0.000 1.194 457 A HN 0.717 nan 8.150 nan 0.000 0.479 458 L N 1.430 122.832 121.223 0.297 0.000 2.342 458 L HA 0.567 4.906 4.340 -0.000 0.000 0.271 458 L C -0.942 176.134 176.870 0.343 0.000 1.008 458 L CA -0.852 54.204 54.840 0.360 0.000 0.818 458 L CB 2.265 44.508 42.059 0.307 0.000 1.296 458 L HN 0.753 nan 8.230 nan 0.000 0.427 459 D N 2.825 123.443 120.400 0.364 0.000 2.549 459 D HA 0.587 5.227 4.640 -0.000 0.000 0.251 459 D C -1.033 175.351 176.300 0.140 0.000 1.153 459 D CA -0.288 53.853 54.000 0.236 0.000 0.861 459 D CB 1.300 42.203 40.800 0.172 0.000 1.207 459 D HN 0.448 nan 8.370 nan 0.000 0.543 460 I N -0.012 120.620 120.570 0.104 0.000 2.828 460 I HA 0.936 5.106 4.170 -0.000 0.000 0.302 460 I C -1.472 174.691 176.117 0.077 0.000 1.101 460 I CA -1.273 60.096 61.300 0.114 0.000 1.031 460 I CB 2.432 40.510 38.000 0.130 0.000 1.231 460 I HN 0.398 nan 8.210 nan 0.000 0.427 461 A N 6.403 129.268 122.820 0.074 0.000 2.335 461 A HA 0.741 5.061 4.320 -0.000 0.000 0.304 461 A C -0.708 176.903 177.584 0.045 0.000 1.118 461 A CA -0.637 51.437 52.037 0.060 0.000 0.757 461 A CB 0.932 19.981 19.000 0.083 0.000 1.188 461 A HN 0.747 nan 8.150 nan 0.000 0.460 462 L N 1.809 123.072 121.223 0.066 0.000 2.439 462 L HA 0.423 4.763 4.340 -0.000 0.000 0.261 462 L C 0.822 177.739 176.870 0.079 0.000 1.153 462 L CA -0.780 54.072 54.840 0.020 0.000 0.808 462 L CB 0.629 42.611 42.059 -0.128 0.000 1.126 462 L HN 0.763 nan 8.230 nan 0.000 0.460 463 R N 0.707 121.234 120.500 0.045 0.000 2.640 463 R HA -0.022 4.318 4.340 -0.000 0.000 0.270 463 R C 1.036 177.435 176.300 0.165 0.000 1.024 463 R CA 0.113 56.248 56.100 0.058 0.000 1.085 463 R CB 0.314 30.630 30.300 0.027 0.000 0.963 463 R HN 0.456 nan 8.270 nan 0.000 0.426 464 R N 1.489 122.043 120.500 0.091 0.000 2.193 464 R HA -0.119 4.221 4.340 -0.000 0.000 0.229 464 R C 0.925 177.242 176.300 0.028 0.000 1.110 464 R CA 1.396 57.518 56.100 0.035 0.000 0.988 464 R CB -0.084 30.176 30.300 -0.067 0.000 0.871 464 R HN 0.620 nan 8.270 nan 0.000 0.458 465 N N -0.140 118.600 118.700 0.067 0.000 2.251 465 N HA -0.049 4.690 4.740 -0.000 0.000 0.217 465 N C -0.626 174.959 175.510 0.125 0.000 1.124 465 N CA -0.076 53.010 53.050 0.060 0.000 0.843 465 N CB 0.132 38.631 38.487 0.020 0.000 1.024 465 N HN -0.088 nan 8.380 nan 0.000 0.501 466 D N 0.351 120.888 120.400 0.227 0.000 2.425 466 D HA -0.008 4.631 4.640 -0.000 0.000 0.247 466 D C 0.568 177.009 176.300 0.234 0.000 1.147 466 D CA 0.315 54.417 54.000 0.171 0.000 0.879 466 D CB 1.560 42.401 40.800 0.068 0.000 1.179 466 D HN 0.159 nan 8.370 nan 0.000 0.456 467 T N 2.063 116.697 114.554 0.134 0.000 3.044 467 T HA 0.024 4.373 4.350 -0.000 0.000 0.250 467 T C -0.026 174.753 174.700 0.131 0.000 1.081 467 T CA 0.203 62.393 62.100 0.151 0.000 1.040 467 T CB 0.162 69.083 68.868 0.090 0.000 0.962 467 T HN 0.399 nan 8.240 nan 0.000 0.506 468 E N 1.846 122.067 120.200 0.034 0.000 2.593 468 E HA 0.135 4.484 4.350 -0.000 0.000 0.232 468 E C 0.547 177.003 176.600 -0.241 0.000 1.026 468 E CA -0.569 55.772 56.400 -0.098 0.000 0.772 468 E CB 0.217 29.860 29.700 -0.094 0.000 1.310 468 E HN 0.630 nan 8.360 nan 0.000 0.413 469 W N 1.504 122.642 121.300 -0.271 0.000 2.476 469 W HA -0.006 4.653 4.660 -0.001 0.000 0.281 469 W C 0.290 176.440 176.519 -0.615 0.000 1.230 469 W CA -0.073 56.927 57.345 -0.575 0.000 1.287 469 W CB -0.681 28.334 29.460 -0.742 0.000 1.108 469 W HN 0.286 nan 8.180 nan 0.000 0.567 470 Y N 5.191 124.487 120.300 -1.673 0.000 2.537 470 Y HA 0.118 4.668 4.550 -0.001 0.000 0.339 470 Y C 0.914 176.243 175.900 -0.952 0.000 1.066 470 Y CA -0.944 56.246 58.100 -1.516 0.000 1.357 470 Y CB 0.031 37.463 38.460 -1.713 0.000 1.175 470 Y HN 0.165 nan 8.280 nan 0.000 0.525 471 E N 5.010 124.458 120.200 -1.253 0.000 2.373 471 E HA 0.095 4.444 4.350 -0.000 0.000 0.267 471 E C -1.162 174.875 176.600 -0.937 0.000 1.032 471 E CA -0.331 55.556 56.400 -0.856 0.000 0.889 471 E CB 0.499 29.845 29.700 -0.589 0.000 0.984 471 E HN 0.594 nan 8.360 nan 0.000 0.425 472 H N 3.509 122.382 119.070 -0.328 0.000 2.736 472 H HA 0.253 4.809 4.556 -0.000 0.000 0.271 472 H C -0.275 174.964 175.328 -0.148 0.000 1.184 472 H CA -0.570 55.359 56.048 -0.199 0.000 1.378 472 H CB 0.309 29.992 29.762 -0.131 0.000 1.428 472 H HN 0.463 nan 8.280 nan 0.000 0.500 473 L N 3.398 124.577 121.223 -0.073 0.000 2.464 473 L HA 0.189 4.529 4.340 -0.000 0.000 0.264 473 L C -1.637 175.212 176.870 -0.034 0.000 1.199 473 L CA -1.717 53.084 54.840 -0.066 0.000 0.818 473 L CB -0.016 41.993 42.059 -0.084 0.000 1.102 473 L HN 0.271 nan 8.230 nan 0.000 0.473 474 P HA 0.011 nan 4.420 nan 0.000 0.264 474 P C -2.067 175.214 177.300 -0.031 0.000 1.183 474 P CA -0.752 62.326 63.100 -0.037 0.000 0.763 474 P CB 0.173 31.846 31.700 -0.046 0.000 0.807 475 P HA -0.239 nan 4.420 nan 0.000 0.216 475 P C 1.326 178.612 177.300 -0.024 0.000 1.150 475 P CA 1.398 64.489 63.100 -0.015 0.000 0.843 475 P CB -0.184 31.510 31.700 -0.011 0.000 0.787 476 E N -0.227 119.955 120.200 -0.029 0.000 2.274 476 E HA -0.113 4.236 4.350 -0.000 0.000 0.194 476 E C 1.810 178.382 176.600 -0.047 0.000 0.996 476 E CA 1.057 57.437 56.400 -0.033 0.000 0.840 476 E CB -0.873 28.808 29.700 -0.031 0.000 0.772 476 E HN 0.300 nan 8.360 nan 0.000 0.491 477 I N 0.962 121.496 120.570 -0.059 0.000 2.429 477 I HA -0.115 4.055 4.170 -0.000 0.000 0.247 477 I C 2.145 178.210 176.117 -0.087 0.000 1.099 477 I CA 0.993 62.240 61.300 -0.087 0.000 1.422 477 I CB -0.189 37.744 38.000 -0.112 0.000 1.112 477 I HN 0.031 nan 8.210 nan 0.000 0.430 478 D N 1.180 121.542 120.400 -0.064 0.000 2.158 478 D HA -0.215 4.425 4.640 -0.000 0.000 0.197 478 D C 2.199 178.477 176.300 -0.036 0.000 0.995 478 D CA 1.790 55.764 54.000 -0.044 0.000 0.846 478 D CB 0.152 40.944 40.800 -0.013 0.000 0.941 478 D HN 0.287 nan 8.370 nan 0.000 0.456 479 S N -0.937 114.743 115.700 -0.032 0.000 2.507 479 S HA -0.140 4.330 4.470 -0.000 0.000 0.235 479 S C 1.585 176.166 174.600 -0.032 0.000 0.988 479 S CA 0.508 58.693 58.200 -0.026 0.000 0.944 479 S CB -0.295 62.892 63.200 -0.020 0.000 0.762 479 S HN 0.376 nan 8.310 nan 0.000 0.526 480 Q N 0.397 120.171 119.800 -0.044 0.000 2.403 480 Q HA 0.352 4.692 4.340 -0.000 0.000 0.203 480 Q C -0.406 175.571 176.000 -0.039 0.000 0.932 480 Q CA 0.088 55.866 55.803 -0.041 0.000 0.945 480 Q CB 0.046 28.752 28.738 -0.054 0.000 1.045 480 Q HN 0.580 nan 8.270 nan 0.000 0.511 481 L N -0.037 121.161 121.223 -0.041 0.000 2.307 481 L HA 0.242 4.582 4.340 -0.000 0.000 0.284 481 L C 0.991 177.827 176.870 -0.057 0.000 1.023 481 L CA -0.517 54.310 54.840 -0.022 0.000 0.810 481 L CB 1.402 43.466 42.059 0.009 0.000 1.231 481 L HN -0.142 nan 8.230 nan 0.000 0.423 482 V N 1.098 120.965 119.914 -0.078 0.000 2.379 482 V HA -0.046 4.073 4.120 -0.000 0.000 0.243 482 V C 0.295 176.097 176.094 -0.486 0.000 1.035 482 V CA 1.109 63.270 62.300 -0.232 0.000 1.035 482 V CB -0.481 31.247 31.823 -0.159 0.000 0.673 482 V HN 0.739 nan 8.190 nan 0.000 0.457 483 H N -1.311 117.717 119.070 -0.070 0.000 2.895 483 H HA 0.613 5.169 4.556 -0.000 0.000 0.373 483 H C -0.759 174.497 175.328 -0.120 0.000 1.174 483 H CA -0.715 55.249 56.048 -0.139 0.000 1.144 483 H CB 1.703 31.287 29.762 -0.296 0.000 1.793 483 H HN 0.055 nan 8.280 nan 0.000 0.551 484 K N 2.562 122.912 120.400 -0.084 0.000 2.559 484 K HA 0.365 4.685 4.320 -0.000 0.000 0.249 484 K C -1.240 174.962 176.600 -0.663 0.000 0.958 484 K CA -0.324 55.730 56.287 -0.387 0.000 0.901 484 K CB 1.378 33.644 32.500 -0.390 0.000 1.124 484 K HN 0.315 nan 8.250 nan 0.000 0.437 485 L N 4.614 125.479 121.223 -0.596 0.000 2.262 485 L HA 0.433 4.773 4.340 -0.000 0.000 0.288 485 L C -0.879 175.900 176.870 -0.153 0.000 1.035 485 L CA -0.794 53.877 54.840 -0.282 0.000 0.820 485 L CB 0.234 42.246 42.059 -0.078 0.000 1.204 485 L HN 0.519 nan 8.230 nan 0.000 0.424 486 Y N 3.744 124.208 120.300 0.273 0.000 2.341 486 Y HA 0.582 5.132 4.550 0.000 0.000 0.338 486 Y C -0.315 175.959 175.900 0.623 0.000 0.965 486 Y CA -1.039 57.298 58.100 0.395 0.000 1.108 486 Y CB 1.494 40.245 38.460 0.486 0.000 1.180 486 Y HN 0.474 nan 8.280 nan 0.000 0.458 487 Y N 0.058 120.707 120.300 0.582 0.000 2.656 487 Y HA 0.949 5.499 4.550 -0.000 0.000 0.334 487 Y C -0.335 175.798 175.900 0.389 0.000 1.179 487 Y CA -1.397 56.958 58.100 0.425 0.000 1.050 487 Y CB 1.665 40.253 38.460 0.214 0.000 1.308 487 Y HN 0.761 nan 8.280 nan 0.000 0.456 488 G N -0.070 108.879 108.800 0.248 0.000 2.321 488 G HA2 0.273 4.233 3.960 -0.000 0.000 0.296 488 G HA3 0.273 4.233 3.960 -0.000 0.000 0.296 488 G C -2.379 172.277 174.900 -0.407 0.000 1.287 488 G CA -1.184 43.702 45.100 -0.357 0.000 0.846 488 G HN 0.855 nan 8.290 nan 0.000 0.508 489 H N 0.941 119.926 119.070 -0.142 0.000 2.746 489 H HA 0.348 4.904 4.556 -0.000 0.000 0.269 489 H C 0.605 175.817 175.328 -0.193 0.000 1.248 489 H CA -0.667 55.352 56.048 -0.048 0.000 1.258 489 H CB 0.804 30.545 29.762 -0.035 0.000 1.441 489 H HN 0.354 nan 8.280 nan 0.000 0.508 490 F N 2.676 122.532 119.950 -0.156 0.000 2.102 490 F HA -0.231 4.295 4.527 -0.001 0.000 0.298 490 F C 2.020 177.721 175.800 -0.164 0.000 1.105 490 F CA 1.230 59.093 58.000 -0.228 0.000 1.239 490 F CB 0.186 39.100 39.000 -0.144 0.000 0.991 490 F HN 0.344 nan 8.300 nan 0.000 0.474 491 M N -0.887 118.722 119.600 0.015 0.000 2.202 491 M HA -0.220 4.260 4.480 -0.000 0.000 0.262 491 M C 2.060 178.234 176.300 -0.209 0.000 1.063 491 M CA 1.067 56.298 55.300 -0.115 0.000 1.097 491 M CB -2.032 30.549 32.600 -0.032 0.000 1.382 491 M HN 0.229 nan 8.290 nan 0.000 0.413 492 C N -1.719 117.521 119.300 -0.101 0.000 2.697 492 C HA 0.123 4.583 4.460 -0.000 0.000 0.267 492 C C 0.911 175.874 174.990 -0.045 0.000 1.278 492 C CA -0.619 58.378 59.018 -0.035 0.000 1.708 492 C CB -1.894 25.905 27.740 0.100 0.000 1.860 492 C HN 0.580 nan 8.230 nan 0.000 0.589 493 Y N -0.543 119.513 120.300 -0.407 0.000 3.305 493 Y HA -0.215 4.335 4.550 -0.000 0.000 0.212 493 Y C 0.068 175.695 175.900 -0.456 0.000 1.248 493 Y CA -0.436 57.380 58.100 -0.473 0.000 1.359 493 Y CB -1.287 37.060 38.460 -0.187 0.000 1.407 493 Y HN 0.212 nan 8.280 nan 0.000 0.572 494 V N 1.727 121.339 119.914 -0.505 0.000 2.384 494 V HA 0.452 4.572 4.120 -0.000 0.000 0.287 494 V C -0.144 175.457 176.094 -0.821 0.000 1.020 494 V CA -0.285 61.786 62.300 -0.382 0.000 0.850 494 V CB 1.369 33.131 31.823 -0.101 0.000 0.987 494 V HN 0.194 nan 8.190 nan 0.000 0.436 495 F N 3.189 122.954 119.950 -0.307 0.000 2.551 495 F HA 0.604 5.131 4.527 -0.001 0.000 0.316 495 F C 0.196 175.703 175.800 -0.488 0.000 1.089 495 F CA -0.730 57.044 58.000 -0.375 0.000 0.915 495 F CB 1.823 40.727 39.000 -0.160 0.000 1.186 495 F HN 0.434 nan 8.300 nan 0.000 0.456 496 H N 2.438 121.441 119.070 -0.112 0.000 2.476 496 H HA 0.377 4.933 4.556 0.000 0.000 0.328 496 H C -0.975 174.215 175.328 -0.229 0.000 1.073 496 H CA -0.664 55.209 56.048 -0.292 0.000 1.229 496 H CB 1.487 30.822 29.762 -0.712 0.000 1.432 496 H HN 0.600 nan 8.280 nan 0.000 0.477 497 Q N 2.860 122.691 119.800 0.052 0.000 2.347 497 Q HA 0.263 4.603 4.340 -0.000 0.000 0.265 497 Q C -1.014 174.815 176.000 -0.285 0.000 1.024 497 Q CA -0.841 54.945 55.803 -0.028 0.000 0.731 497 Q CB 1.865 30.693 28.738 0.150 0.000 1.245 497 Q HN 0.501 nan 8.270 nan 0.000 0.472 498 D N 2.082 122.285 120.400 -0.328 0.000 2.217 498 D HA 0.367 5.007 4.640 -0.000 0.000 0.243 498 D C -0.926 175.106 176.300 -0.446 0.000 1.054 498 D CA -0.099 53.781 54.000 -0.200 0.000 0.838 498 D CB 1.086 41.932 40.800 0.076 0.000 1.162 498 D HN 0.303 nan 8.370 nan 0.000 0.472 499 Y N 0.759 121.082 120.300 0.039 0.000 2.446 499 Y HA 0.410 4.959 4.550 -0.000 0.000 0.345 499 Y C 0.060 175.971 175.900 0.017 0.000 0.984 499 Y CA -1.178 56.919 58.100 -0.004 0.000 1.058 499 Y CB 1.785 40.242 38.460 -0.005 0.000 1.220 499 Y HN 0.132 nan 8.280 nan 0.000 0.455 500 I N 4.390 125.052 120.570 0.154 0.000 2.312 500 I HA 0.279 4.449 4.170 -0.000 0.000 0.290 500 I C -0.368 175.817 176.117 0.114 0.000 1.008 500 I CA -0.805 60.573 61.300 0.129 0.000 1.226 500 I CB 0.759 38.825 38.000 0.110 0.000 1.371 500 I HN 0.307 nan 8.210 nan 0.000 0.468 501 V N 6.684 126.662 119.914 0.107 0.000 2.539 501 V HA 0.306 4.426 4.120 -0.000 0.000 0.292 501 V C 0.755 176.882 176.094 0.056 0.000 1.045 501 V CA -1.199 61.139 62.300 0.064 0.000 0.945 501 V CB 1.476 33.329 31.823 0.050 0.000 0.993 501 V HN 0.599 nan 8.190 nan 0.000 0.464 502 K N 2.049 122.467 120.400 0.029 0.000 2.527 502 K HA 0.019 4.339 4.320 -0.000 0.000 0.278 502 K C 0.158 176.779 176.600 0.035 0.000 0.981 502 K CA -0.077 56.227 56.287 0.027 0.000 1.009 502 K CB 0.264 32.769 32.500 0.008 0.000 0.895 502 K HN 0.464 nan 8.250 nan 0.000 0.493 503 K N 0.860 121.285 120.400 0.042 0.000 2.485 503 K HA -0.020 4.300 4.320 -0.000 0.000 0.277 503 K C 0.894 177.510 176.600 0.027 0.000 0.990 503 K CA 1.529 57.840 56.287 0.039 0.000 0.994 503 K CB 0.254 32.779 32.500 0.041 0.000 0.906 503 K HN 0.727 nan 8.250 nan 0.000 0.488 504 G N 1.485 110.300 108.800 0.025 0.000 2.217 504 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.246 504 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.246 504 G C -0.143 174.766 174.900 0.015 0.000 0.990 504 G CA 0.110 45.220 45.100 0.018 0.000 0.627 504 G HN 0.552 nan 8.290 nan 0.000 0.522 505 V N 1.861 121.785 119.914 0.015 0.000 2.686 505 V HA 0.408 4.528 4.120 -0.000 0.000 0.295 505 V C 0.500 176.604 176.094 0.016 0.000 1.055 505 V CA -0.147 62.159 62.300 0.009 0.000 1.050 505 V CB 1.735 33.559 31.823 0.001 0.000 0.984 505 V HN 0.353 nan 8.190 nan 0.000 0.482 506 D N 3.774 124.183 120.400 0.015 0.000 2.374 506 D HA 0.112 4.752 4.640 -0.000 0.000 0.240 506 D C 0.887 177.207 176.300 0.033 0.000 1.229 506 D CA 0.034 54.054 54.000 0.034 0.000 0.895 506 D CB 1.430 42.253 40.800 0.038 0.000 1.046 506 D HN 0.244 nan 8.370 nan 0.000 0.498 507 V N 3.909 123.851 119.914 0.046 0.000 2.407 507 V HA -0.264 3.855 4.120 -0.000 0.000 0.248 507 V C 2.124 178.244 176.094 0.044 0.000 1.055 507 V CA 2.007 64.330 62.300 0.037 0.000 1.049 507 V CB -0.839 31.014 31.823 0.051 0.000 0.662 507 V HN 0.710 nan 8.190 nan 0.000 0.455 508 H N 0.904 119.964 119.070 -0.018 0.000 2.321 508 H HA -0.118 4.438 4.556 -0.000 0.000 0.300 508 H C 2.114 177.426 175.328 -0.027 0.000 1.087 508 H CA 2.115 58.151 56.048 -0.021 0.000 1.319 508 H CB -0.246 29.507 29.762 -0.015 0.000 1.379 508 H HN 0.335 nan 8.280 nan 0.000 0.501 509 A N 1.213 123.966 122.820 -0.112 0.000 1.898 509 A HA -0.089 4.231 4.320 -0.000 0.000 0.216 509 A C 2.633 180.120 177.584 -0.162 0.000 1.181 509 A CA 1.345 53.280 52.037 -0.170 0.000 0.620 509 A CB -1.037 17.940 19.000 -0.038 0.000 0.819 509 A HN 0.542 nan 8.150 nan 0.000 0.442 510 L N -0.514 120.642 121.223 -0.113 0.000 2.012 510 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 510 L C 2.674 179.449 176.870 -0.159 0.000 1.073 510 L CA 2.401 57.165 54.840 -0.127 0.000 0.748 510 L CB -0.356 41.636 42.059 -0.111 0.000 0.891 510 L HN 0.552 nan 8.230 nan 0.000 0.431 511 K N -0.230 120.078 120.400 -0.152 0.000 2.026 511 K HA -0.288 4.032 4.320 -0.000 0.000 0.208 511 K C 1.998 178.492 176.600 -0.177 0.000 1.048 511 K CA 1.845 58.042 56.287 -0.149 0.000 0.929 511 K CB -0.046 32.385 32.500 -0.116 0.000 0.713 511 K HN 0.106 nan 8.250 nan 0.000 0.439 512 E N 0.976 121.039 120.200 -0.228 0.000 2.118 512 E HA -0.196 4.154 4.350 -0.000 0.000 0.195 512 E C 1.974 178.489 176.600 -0.142 0.000 0.992 512 E CA 1.585 57.866 56.400 -0.199 0.000 0.804 512 E CB -0.026 29.510 29.700 -0.272 0.000 0.741 512 E HN 0.355 nan 8.360 nan 0.000 0.458 513 Q N -0.697 119.017 119.800 -0.142 0.000 2.079 513 Q HA -0.110 4.230 4.340 -0.000 0.000 0.200 513 Q C 2.362 178.288 176.000 -0.123 0.000 0.974 513 Q CA 1.463 57.197 55.803 -0.115 0.000 0.840 513 Q CB -0.173 28.498 28.738 -0.112 0.000 0.898 513 Q HN 0.423 nan 8.270 nan 0.000 0.430 514 M N 0.325 119.833 119.600 -0.153 0.000 2.132 514 M HA -0.145 4.335 4.480 -0.000 0.000 0.263 514 M C 2.203 178.400 176.300 -0.171 0.000 1.065 514 M CA 1.238 56.441 55.300 -0.163 0.000 1.122 514 M CB -0.226 32.260 32.600 -0.191 0.000 1.365 514 M HN 0.188 nan 8.290 nan 0.000 0.411 515 L N -0.325 120.775 121.223 -0.205 0.000 2.131 515 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 515 L C 2.139 178.938 176.870 -0.119 0.000 1.092 515 L CA 1.351 56.012 54.840 -0.299 0.000 0.759 515 L CB -0.717 41.184 42.059 -0.262 0.000 0.903 515 L HN 0.383 nan 8.230 nan 0.000 0.435 516 E N 0.186 120.345 120.200 -0.069 0.000 2.072 516 E HA -0.184 4.166 4.350 -0.000 0.000 0.191 516 E C 2.350 178.936 176.600 -0.025 0.000 0.985 516 E CA 0.895 57.282 56.400 -0.021 0.000 0.801 516 E CB -0.064 29.618 29.700 -0.030 0.000 0.750 516 E HN 0.447 nan 8.360 nan 0.000 0.452 517 L N 0.548 121.737 121.223 -0.056 0.000 2.093 517 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 517 L C 2.341 179.186 176.870 -0.042 0.000 1.085 517 L CA 0.795 55.602 54.840 -0.055 0.000 0.755 517 L CB -0.281 41.731 42.059 -0.079 0.000 0.904 517 L HN 0.159 nan 8.230 nan 0.000 0.435 518 L N -0.944 120.252 121.223 -0.046 0.000 2.056 518 L HA -0.217 4.123 4.340 -0.000 0.000 0.207 518 L C 2.671 179.592 176.870 0.086 0.000 1.078 518 L CA 1.195 56.037 54.840 0.002 0.000 0.749 518 L CB -0.451 41.586 42.059 -0.037 0.000 0.901 518 L HN 0.259 nan 8.230 nan 0.000 0.433 519 Q N -0.377 119.507 119.800 0.139 0.000 2.096 519 Q HA -0.295 4.044 4.340 -0.000 0.000 0.204 519 Q C 2.280 178.304 176.000 0.039 0.000 0.982 519 Q CA 1.755 57.631 55.803 0.122 0.000 0.850 519 Q CB -0.168 28.643 28.738 0.120 0.000 0.901 519 Q HN 0.503 nan 8.270 nan 0.000 0.422 520 Q N -0.100 119.711 119.800 0.018 0.000 2.170 520 Q HA -0.098 4.242 4.340 -0.000 0.000 0.203 520 Q C 1.689 177.680 176.000 -0.013 0.000 0.976 520 Q CA 0.850 56.651 55.803 -0.004 0.000 0.858 520 Q CB 0.089 28.818 28.738 -0.015 0.000 0.907 520 Q HN 0.200 nan 8.270 nan 0.000 0.433 521 R N -0.775 119.715 120.500 -0.017 0.000 2.313 521 R HA 0.012 4.352 4.340 -0.000 0.000 0.199 521 R C 0.796 177.081 176.300 -0.024 0.000 0.958 521 R CA 0.641 56.723 56.100 -0.030 0.000 1.047 521 R CB 0.263 30.534 30.300 -0.050 0.000 0.955 521 R HN 0.418 nan 8.270 nan 0.000 0.481 522 G N 0.465 109.255 108.800 -0.017 0.000 2.155 522 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.257 522 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.257 522 G C 0.232 175.103 174.900 -0.050 0.000 0.983 522 G CA 0.373 45.453 45.100 -0.034 0.000 0.676 522 G HN 0.527 nan 8.290 nan 0.000 0.528 523 A N -0.802 122.009 122.820 -0.014 0.000 2.313 523 A HA 0.732 5.052 4.320 -0.000 0.000 0.261 523 A C 0.452 178.014 177.584 -0.037 0.000 1.090 523 A CA 0.056 52.088 52.037 -0.009 0.000 0.807 523 A CB 0.559 19.586 19.000 0.045 0.000 1.055 523 A HN 0.330 nan 8.150 nan 0.000 0.492 524 Q N -0.918 118.810 119.800 -0.120 0.000 2.297 524 Q HA 0.482 4.822 4.340 -0.000 0.000 0.268 524 Q C -0.445 175.537 176.000 -0.029 0.000 1.045 524 Q CA -0.277 55.350 55.803 -0.294 0.000 0.861 524 Q CB 1.536 29.868 28.738 -0.677 0.000 1.344 524 Q HN 0.842 nan 8.270 nan 0.000 0.452 525 Y N -0.454 119.789 120.300 -0.095 0.000 2.488 525 Y HA 0.313 4.862 4.550 -0.000 0.000 0.262 525 Y C -1.549 174.174 175.900 -0.295 0.000 1.108 525 Y CA -0.970 57.050 58.100 -0.133 0.000 1.299 525 Y CB -1.439 36.980 38.460 -0.068 0.000 1.231 525 Y HN 0.392 nan 8.280 nan 0.000 0.507 526 P HA 0.064 nan 4.420 nan 0.000 0.268 526 P C -0.060 177.200 177.300 -0.066 0.000 1.204 526 P CA 0.828 63.701 63.100 -0.378 0.000 0.768 526 P CB 1.596 33.050 31.700 -0.409 0.000 0.842 527 A N 3.897 126.709 122.820 -0.013 0.000 1.881 527 A HA -0.054 4.265 4.320 -0.000 0.000 0.210 527 A C 1.701 179.307 177.584 0.037 0.000 1.239 527 A CA 1.170 53.237 52.037 0.050 0.000 0.629 527 A CB -0.482 18.535 19.000 0.028 0.000 0.906 527 A HN 0.644 nan 8.150 nan 0.000 0.460 528 E N -1.464 118.738 120.200 0.005 0.000 2.399 528 E HA 0.128 4.478 4.350 -0.000 0.000 0.206 528 E C 0.219 176.895 176.600 0.127 0.000 0.812 528 E CA -0.419 56.004 56.400 0.038 0.000 1.138 528 E CB -0.410 29.319 29.700 0.048 0.000 1.140 528 E HN 0.706 nan 8.360 nan 0.000 0.536 529 H N 0.709 119.848 119.070 0.116 0.000 2.671 529 H HA 0.181 4.737 4.556 -0.000 0.000 0.372 529 H C 0.061 175.448 175.328 0.099 0.000 1.227 529 H CA -0.714 55.397 56.048 0.104 0.000 1.426 529 H CB 0.680 30.521 29.762 0.132 0.000 1.480 529 H HN 0.058 nan 8.280 nan 0.000 0.611 530 N N -0.286 118.558 118.700 0.240 0.000 2.717 530 N HA -0.017 4.723 4.740 -0.000 0.000 0.314 530 N C 1.351 176.982 175.510 0.202 0.000 1.324 530 N CA -0.047 53.109 53.050 0.177 0.000 0.902 530 N CB 0.839 39.428 38.487 0.170 0.000 1.126 530 N HN 0.400 nan 8.380 nan 0.000 0.579 531 V N -1.784 118.253 119.914 0.205 0.000 2.515 531 V HA 0.172 4.292 4.120 -0.000 0.000 0.250 531 V C 1.662 177.940 176.094 0.305 0.000 1.058 531 V CA 1.454 63.939 62.300 0.307 0.000 1.064 531 V CB -1.676 30.314 31.823 0.278 0.000 0.675 531 V HN 0.829 nan 8.190 nan 0.000 0.461 532 G N 1.094 109.977 108.800 0.139 0.000 2.672 532 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.324 532 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.324 532 G C 0.542 175.321 174.900 -0.203 0.000 1.286 532 G CA 0.956 46.041 45.100 -0.025 0.000 1.004 532 G HN 0.752 nan 8.290 nan 0.000 0.548 533 H N 0.282 119.444 119.070 0.154 0.000 2.512 533 H HA 0.394 4.950 4.556 -0.000 0.000 0.276 533 H C 1.911 177.290 175.328 0.084 0.000 1.126 533 H CA 0.148 56.264 56.048 0.112 0.000 1.060 533 H CB 0.317 30.125 29.762 0.076 0.000 1.646 533 H HN 0.262 nan 8.280 nan 0.000 0.571 534 L N -0.498 120.819 121.223 0.157 0.000 2.515 534 L HA 0.158 4.498 4.340 -0.000 0.000 0.223 534 L C -0.268 176.479 176.870 -0.205 0.000 1.079 534 L CA 0.448 55.258 54.840 -0.050 0.000 0.857 534 L CB 0.392 42.351 42.059 -0.167 0.000 1.050 534 L HN 0.075 nan 8.230 nan 0.000 0.476 535 Y N -0.486 119.917 120.300 0.172 0.000 2.536 535 Y HA 0.362 4.912 4.550 -0.000 0.000 0.347 535 Y C 0.058 176.056 175.900 0.162 0.000 1.000 535 Y CA -1.080 57.135 58.100 0.192 0.000 1.051 535 Y CB 1.568 40.166 38.460 0.229 0.000 1.259 535 Y HN -0.228 nan 8.280 nan 0.000 0.468 536 K N 1.730 122.325 120.400 0.325 0.000 2.276 536 K HA 0.676 4.995 4.320 -0.000 0.000 0.283 536 K C -0.484 176.228 176.600 0.187 0.000 1.044 536 K CA -0.405 56.011 56.287 0.216 0.000 0.944 536 K CB 0.618 33.221 32.500 0.171 0.000 1.012 536 K HN 0.823 nan 8.250 nan 0.000 0.472 537 A N 6.221 129.139 122.820 0.165 0.000 2.454 537 A HA 0.302 4.622 4.320 -0.000 0.000 0.260 537 A C -2.278 175.338 177.584 0.055 0.000 1.106 537 A CA -1.294 50.813 52.037 0.117 0.000 0.780 537 A CB -0.085 19.008 19.000 0.154 0.000 1.044 537 A HN 0.602 nan 8.150 nan 0.000 0.498 538 P HA 0.094 nan 4.420 nan 0.000 0.272 538 P C 0.890 178.186 177.300 -0.006 0.000 1.254 538 P CA -0.207 62.890 63.100 -0.004 0.000 0.795 538 P CB 0.574 32.260 31.700 -0.023 0.000 1.022 539 E N 0.229 120.430 120.200 0.002 0.000 2.085 539 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 539 E C 1.534 178.129 176.600 -0.008 0.000 0.994 539 E CA 2.598 59.004 56.400 0.009 0.000 0.801 539 E CB -1.117 28.592 29.700 0.015 0.000 0.743 539 E HN 0.555 nan 8.360 nan 0.000 0.453 540 T N -0.727 113.812 114.554 -0.026 0.000 2.684 540 T HA -0.200 4.150 4.350 -0.000 0.000 0.267 540 T C 2.054 176.699 174.700 -0.092 0.000 1.036 540 T CA 1.586 63.657 62.100 -0.049 0.000 1.148 540 T CB -0.645 68.181 68.868 -0.069 0.000 0.863 540 T HN 0.186 nan 8.240 nan 0.000 0.436 541 L N 0.778 121.904 121.223 -0.161 0.000 2.027 541 L HA -0.104 4.236 4.340 -0.000 0.000 0.206 541 L C 3.317 179.943 176.870 -0.408 0.000 1.074 541 L CA 1.560 56.177 54.840 -0.372 0.000 0.745 541 L CB -0.582 41.208 42.059 -0.449 0.000 0.898 541 L HN 0.384 nan 8.230 nan 0.000 0.433 542 Q N -0.348 119.362 119.800 -0.150 0.000 2.061 542 Q HA -0.230 4.110 4.340 -0.000 0.000 0.204 542 Q C 2.189 178.228 176.000 0.066 0.000 0.984 542 Q CA 1.226 57.040 55.803 0.018 0.000 0.846 542 Q CB -0.095 28.690 28.738 0.079 0.000 0.902 542 Q HN 0.245 nan 8.270 nan 0.000 0.421 543 K N 0.413 120.843 120.400 0.050 0.000 2.097 543 K HA -0.124 4.196 4.320 -0.000 0.000 0.206 543 K C 1.710 178.386 176.600 0.126 0.000 1.049 543 K CA 0.930 57.267 56.287 0.083 0.000 0.933 543 K CB -0.508 32.032 32.500 0.068 0.000 0.717 543 K HN 0.189 nan 8.250 nan 0.000 0.442 544 F N 0.344 120.244 119.950 -0.083 0.000 2.163 544 F HA -0.141 4.386 4.527 0.000 0.000 0.297 544 F C 1.992 177.832 175.800 0.066 0.000 1.094 544 F CA 1.162 59.126 58.000 -0.059 0.000 1.290 544 F CB -0.452 38.464 39.000 -0.140 0.000 1.017 544 F HN 0.038 nan 8.300 nan 0.000 0.483 545 Y N -0.253 120.069 120.300 0.036 0.000 2.165 545 Y HA -0.259 4.291 4.550 -0.000 0.000 0.286 545 Y C 2.841 178.682 175.900 -0.099 0.000 1.155 545 Y CA 1.052 59.098 58.100 -0.090 0.000 1.164 545 Y CB -0.401 38.079 38.460 0.034 0.000 0.978 545 Y HN -0.032 nan 8.280 nan 0.000 0.513 546 R N 0.364 120.952 120.500 0.145 0.000 2.075 546 R HA -0.187 4.152 4.340 -0.000 0.000 0.232 546 R C 2.144 178.456 176.300 0.020 0.000 1.126 546 R CA 1.538 57.694 56.100 0.093 0.000 0.963 546 R CB -0.134 30.235 30.300 0.115 0.000 0.858 546 R HN 0.194 nan 8.270 nan 0.000 0.435 547 E N 0.745 120.939 120.200 -0.009 0.000 2.058 547 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 547 E C 1.483 178.023 176.600 -0.100 0.000 0.997 547 E CA 1.733 58.108 56.400 -0.040 0.000 0.801 547 E CB -0.129 29.555 29.700 -0.027 0.000 0.746 547 E HN 0.252 nan 8.360 nan 0.000 0.450 548 N N 0.237 118.807 118.700 -0.217 0.000 2.188 548 N HA -0.102 4.637 4.740 -0.000 0.000 0.184 548 N C -0.033 175.415 175.510 -0.104 0.000 1.018 548 N CA 1.377 54.284 53.050 -0.237 0.000 0.858 548 N CB -0.042 38.188 38.487 -0.428 0.000 0.989 548 N HN 0.151 nan 8.380 nan 0.000 0.426 549 D N -0.016 120.345 120.400 -0.064 0.000 2.513 549 D HA 0.187 4.827 4.640 -0.000 0.000 0.295 549 D C -1.903 174.407 176.300 0.017 0.000 1.202 549 D CA -1.954 52.036 54.000 -0.017 0.000 0.849 549 D CB 0.959 41.746 40.800 -0.023 0.000 1.116 549 D HN -0.011 nan 8.370 nan 0.000 0.502 550 P HA -0.162 nan 4.420 nan 0.000 0.219 550 P C 1.111 178.420 177.300 0.015 0.000 1.146 550 P CA 1.228 64.336 63.100 0.013 0.000 0.808 550 P CB -0.009 31.689 31.700 -0.004 0.000 0.779 551 T N -5.367 109.198 114.554 0.018 0.000 3.129 551 T HA 0.044 4.394 4.350 -0.000 0.000 0.251 551 T C 0.949 175.691 174.700 0.070 0.000 1.117 551 T CA -0.098 62.015 62.100 0.022 0.000 1.034 551 T CB -1.227 67.645 68.868 0.006 0.000 0.968 551 T HN 0.165 nan 8.240 nan 0.000 0.526 552 N N 0.064 118.815 118.700 0.085 0.000 2.740 552 N HA -0.189 4.551 4.740 -0.000 0.000 0.248 552 N C -0.014 175.548 175.510 0.087 0.000 1.062 552 N CA 0.442 53.562 53.050 0.115 0.000 0.704 552 N CB -0.988 37.630 38.487 0.219 0.000 0.968 552 N HN 0.429 nan 8.380 nan 0.000 0.547 553 S N -0.185 115.541 115.700 0.043 0.000 2.540 553 S HA 0.263 4.733 4.470 -0.000 0.000 0.218 553 S C 0.291 174.889 174.600 -0.003 0.000 0.977 553 S CA 0.007 58.218 58.200 0.020 0.000 0.918 553 S CB 0.392 63.591 63.200 -0.002 0.000 0.806 553 S HN 0.301 nan 8.310 nan 0.000 0.496 554 M N 2.239 121.837 119.600 -0.003 0.000 2.085 554 M HA 0.338 4.818 4.480 -0.000 0.000 0.309 554 M C -0.293 175.988 176.300 -0.031 0.000 0.947 554 M CA -0.401 54.885 55.300 -0.025 0.000 0.918 554 M CB 1.174 33.758 32.600 -0.026 0.000 1.504 554 M HN -0.060 nan 8.290 nan 0.000 0.420 555 N N 2.719 121.405 118.700 -0.022 0.000 2.714 555 N HA -0.142 4.598 4.740 -0.000 0.000 0.252 555 N C -2.087 173.456 175.510 0.056 0.000 1.014 555 N CA 0.246 53.302 53.050 0.010 0.000 0.735 555 N CB -0.790 37.672 38.487 -0.041 0.000 0.924 555 N HN 0.402 nan 8.380 nan 0.000 0.540 556 P HA -0.196 nan 4.420 nan 0.000 0.218 556 P C 1.238 178.627 177.300 0.149 0.000 1.132 556 P CA 2.489 65.686 63.100 0.163 0.000 0.968 556 P CB -0.254 31.599 31.700 0.254 0.000 0.783 557 G N -1.415 107.528 108.800 0.238 0.000 3.314 557 G HA2 0.109 4.068 3.960 -0.000 0.000 0.238 557 G HA3 0.109 4.068 3.960 -0.000 0.000 0.238 557 G C 0.425 175.427 174.900 0.170 0.000 1.184 557 G CA -0.259 44.952 45.100 0.184 0.000 0.806 557 G HN 0.145 nan 8.290 nan 0.000 0.536 558 I N 1.317 121.889 120.570 0.004 0.000 2.906 558 I HA 0.030 4.200 4.170 -0.000 0.000 0.302 558 I C 1.568 177.702 176.117 0.029 0.000 1.220 558 I CA 1.914 63.084 61.300 -0.217 0.000 1.441 558 I CB -0.200 37.609 38.000 -0.318 0.000 1.336 558 I HN 0.398 nan 8.210 nan 0.000 0.565 559 G N 6.543 115.386 108.800 0.071 0.000 2.147 559 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.244 559 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.244 559 G C 0.505 175.508 174.900 0.172 0.000 1.005 559 G CA 0.150 45.370 45.100 0.201 0.000 0.713 559 G HN 0.688 nan 8.290 nan 0.000 0.515 560 K N -1.319 119.173 120.400 0.152 0.000 3.150 560 K HA -0.204 4.116 4.320 -0.000 0.000 0.267 560 K C 0.802 177.454 176.600 0.086 0.000 1.028 560 K CA 1.815 58.177 56.287 0.125 0.000 0.753 560 K CB -2.855 29.714 32.500 0.115 0.000 1.288 560 K HN 1.680 nan 8.250 nan 0.000 0.473 561 T N -3.558 111.049 114.554 0.088 0.000 2.922 561 T HA 0.447 4.797 4.350 -0.000 0.000 0.281 561 T C 0.488 175.171 174.700 -0.027 0.000 1.005 561 T CA -0.300 61.831 62.100 0.051 0.000 0.982 561 T CB 1.957 70.892 68.868 0.113 0.000 1.158 561 T HN 0.218 nan 8.240 nan 0.000 0.566 562 S N -0.523 115.102 115.700 -0.125 0.000 2.558 562 S HA 0.094 4.564 4.470 -0.000 0.000 0.288 562 S C 0.752 175.275 174.600 -0.128 0.000 1.318 562 S CA -0.268 57.772 58.200 -0.267 0.000 1.056 562 S CB 0.013 62.808 63.200 -0.674 0.000 0.853 562 S HN 0.723 nan 8.310 nan 0.000 0.505 563 K N 2.276 122.599 120.400 -0.128 0.000 2.358 563 K HA 0.173 4.493 4.320 -0.000 0.000 0.197 563 K C 0.419 177.035 176.600 0.027 0.000 1.025 563 K CA -0.003 56.262 56.287 -0.037 0.000 1.104 563 K CB 0.313 32.722 32.500 -0.152 0.000 0.855 563 K HN 0.544 nan 8.250 nan 0.000 0.531 564 R N 1.420 121.907 120.500 -0.021 0.000 2.536 564 R HA 0.185 4.525 4.340 -0.000 0.000 0.279 564 R C -0.109 176.380 176.300 0.315 0.000 1.001 564 R CA -0.592 55.575 56.100 0.113 0.000 1.027 564 R CB 1.079 31.433 30.300 0.090 0.000 1.096 564 R HN -0.084 nan 8.270 nan 0.000 0.502 565 K N 1.941 122.499 120.400 0.262 0.000 2.527 565 K HA -0.169 4.151 4.320 -0.000 0.000 0.278 565 K C -0.450 176.325 176.600 0.291 0.000 0.981 565 K CA 0.474 56.897 56.287 0.227 0.000 1.009 565 K CB 0.222 32.795 32.500 0.121 0.000 0.895 565 K HN 0.579 nan 8.250 nan 0.000 0.493 566 N N 2.305 121.091 118.700 0.143 0.000 2.753 566 N HA -0.173 4.567 4.740 -0.000 0.000 0.252 566 N C -1.864 173.438 175.510 -0.347 0.000 1.071 566 N CA 1.452 54.441 53.050 -0.102 0.000 0.690 566 N CB -1.212 37.118 38.487 -0.262 0.000 0.906 566 N HN 0.546 nan 8.380 nan 0.000 0.552 567 W N 0.000 121.317 121.300 0.029 0.000 2.388 567 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 567 W CA 0.000 57.368 57.345 0.039 0.000 1.226 567 W CB 0.000 29.486 29.460 0.043 0.000 1.126 567 W HN 0.000 nan 8.180 nan 0.000 0.535