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 2x3y_1_A DATA FIRST_RESID -6 DATA SEQUENCE ENLYFQSMEN RELTYITNSI AEAQRVMAAM LADERLLATV RKVADACIAS DATA SEQUENCE IAQGGKVLLA GNGGSAADAQ HIAGEFVSRF AFDRPGLPAV ALTTDTSILT DATA SEQUENCE AIGNDYGYEK LFSRQVQALG NEGDVLIGYS TSGKSPNILA AFREAKAKGM DATA SEQUENCE TCVGFTGNRG GEMRELCDLL LEVPSADTPK IQEGHLVLGH IVCGLVEHSI DATA SEQUENCE FG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -6 E HA 0.000 nan 4.350 nan 0.000 0.291 -6 E C 0.000 176.683 176.600 0.138 0.000 1.382 -6 E CA 0.000 56.456 56.400 0.094 0.000 0.976 -6 E CB 0.000 29.758 29.700 0.097 0.000 0.812 -5 N N 0.691 119.519 118.700 0.213 0.000 2.322 -5 N HA 0.040 4.781 4.740 0.001 0.000 0.270 -5 N C 1.001 176.608 175.510 0.161 0.000 1.286 -5 N CA -0.266 52.889 53.050 0.175 0.000 0.948 -5 N CB -0.073 38.519 38.487 0.175 0.000 1.164 -5 N HN 0.475 nan 8.380 nan 0.000 0.551 -4 L N -0.263 121.025 121.223 0.108 0.000 2.017 -4 L HA -0.126 4.214 4.340 0.001 0.000 0.208 -4 L C 2.344 179.244 176.870 0.050 0.000 1.073 -4 L CA 1.625 56.507 54.840 0.070 0.000 0.745 -4 L CB -1.543 40.547 42.059 0.051 0.000 0.894 -4 L HN 0.682 nan 8.230 nan 0.000 0.432 -3 Y N -0.499 119.750 120.300 -0.085 0.000 2.081 -3 Y HA -0.343 4.207 4.550 0.000 0.000 0.280 -3 Y C 2.235 178.014 175.900 -0.201 0.000 1.163 -3 Y CA 2.307 60.284 58.100 -0.204 0.000 1.135 -3 Y CB -0.722 37.511 38.460 -0.378 0.000 0.970 -3 Y HN 0.225 nan 8.280 nan 0.000 0.498 -2 F N 0.380 120.358 119.950 0.047 0.000 2.186 -2 F HA -0.227 4.300 4.527 0.000 0.000 0.299 -2 F C 2.581 178.320 175.800 -0.102 0.000 1.090 -2 F CA 1.610 59.579 58.000 -0.052 0.000 1.307 -2 F CB -0.537 38.514 39.000 0.086 0.000 1.019 -2 F HN 0.099 nan 8.300 nan 0.000 0.489 -1 Q N -0.217 119.651 119.800 0.114 0.000 2.135 -1 Q HA -0.213 4.127 4.340 0.001 0.000 0.204 -1 Q C 2.426 178.411 176.000 -0.025 0.000 0.981 -1 Q CA 1.968 57.799 55.803 0.047 0.000 0.856 -1 Q CB -0.336 28.430 28.738 0.046 0.000 0.902 -1 Q HN 0.454 nan 8.270 nan 0.000 0.425 0 S N -0.507 115.135 115.700 -0.096 0.000 2.414 0 S HA -0.017 4.453 4.470 0.001 0.000 0.227 0 S C 1.593 176.099 174.600 -0.158 0.000 1.022 0 S CA 0.469 58.597 58.200 -0.120 0.000 0.958 0 S CB 0.165 63.287 63.200 -0.130 0.000 0.797 0 S HN 0.161 nan 8.310 nan 0.000 0.493 1 M N 1.615 121.063 119.600 -0.253 0.000 2.530 1 M HA 0.377 4.857 4.480 0.001 0.000 0.231 1 M C 1.440 177.687 176.300 -0.088 0.000 1.180 1 M CA -0.180 54.986 55.300 -0.222 0.000 0.985 1 M CB -1.015 31.345 32.600 -0.401 0.000 1.623 1 M HN 0.471 nan 8.290 nan 0.000 0.475 2 E N 0.922 121.094 120.200 -0.047 0.000 2.058 2 E HA -0.211 4.139 4.350 0.001 0.000 0.194 2 E C 1.295 177.900 176.600 0.009 0.000 0.997 2 E CA 1.229 57.630 56.400 0.002 0.000 0.801 2 E CB 0.274 29.978 29.700 0.007 0.000 0.746 2 E HN 0.493 nan 8.360 nan 0.000 0.450 3 N N 0.082 118.781 118.700 -0.001 0.000 2.290 3 N HA -0.033 4.707 4.740 0.001 0.000 0.179 3 N C 1.637 177.160 175.510 0.021 0.000 1.016 3 N CA 0.618 53.674 53.050 0.010 0.000 0.871 3 N CB -0.116 38.373 38.487 0.004 0.000 0.987 3 N HN 0.071 nan 8.380 nan 0.000 0.431 4 R N 1.054 121.559 120.500 0.009 0.000 2.096 4 R HA -0.097 4.244 4.340 0.001 0.000 0.240 4 R C 1.885 178.220 176.300 0.059 0.000 1.139 4 R CA 1.397 57.510 56.100 0.022 0.000 0.952 4 R CB -0.222 30.072 30.300 -0.010 0.000 0.854 4 R HN 0.403 nan 8.270 nan 0.000 0.436 5 E N 0.419 120.648 120.200 0.048 0.000 2.072 5 E HA -0.188 4.162 4.350 0.001 0.000 0.191 5 E C 1.930 178.605 176.600 0.126 0.000 0.985 5 E CA 0.911 57.364 56.400 0.089 0.000 0.801 5 E CB -0.108 29.634 29.700 0.071 0.000 0.750 5 E HN 0.093 nan 8.360 nan 0.000 0.452 6 L N 1.020 122.290 121.223 0.079 0.000 2.046 6 L HA -0.172 4.168 4.340 0.001 0.000 0.208 6 L C 2.160 179.069 176.870 0.066 0.000 1.077 6 L CA 1.930 56.809 54.840 0.064 0.000 0.747 6 L CB -0.794 41.288 42.059 0.039 0.000 0.896 6 L HN 0.048 nan 8.230 nan 0.000 0.432 7 T N -1.344 113.251 114.554 0.070 0.000 2.684 7 T HA -0.278 4.072 4.350 0.001 0.000 0.267 7 T C 1.665 176.415 174.700 0.083 0.000 1.036 7 T CA 1.996 64.134 62.100 0.063 0.000 1.148 7 T CB -0.609 68.295 68.868 0.060 0.000 0.863 7 T HN 0.534 nan 8.240 nan 0.000 0.436 8 Y N 1.609 121.916 120.300 0.010 0.000 2.128 8 Y HA -0.138 4.413 4.550 0.000 0.000 0.284 8 Y C 2.014 177.922 175.900 0.014 0.000 1.154 8 Y CA 1.006 59.114 58.100 0.013 0.000 1.149 8 Y CB -0.513 37.958 38.460 0.018 0.000 0.976 8 Y HN 0.193 nan 8.280 nan 0.000 0.505 9 I N -0.171 120.429 120.570 0.050 0.000 2.127 9 I HA -0.364 3.806 4.170 0.001 0.000 0.241 9 I C 2.550 178.610 176.117 -0.095 0.000 1.075 9 I CA 2.116 63.394 61.300 -0.037 0.000 1.334 9 I CB -0.946 37.089 38.000 0.057 0.000 1.040 9 I HN 0.389 nan 8.210 nan 0.000 0.405 10 T N -1.097 113.430 114.554 -0.045 0.000 2.746 10 T HA -0.142 4.208 4.350 0.001 0.000 0.267 10 T C 1.749 176.406 174.700 -0.072 0.000 1.039 10 T CA 1.420 63.494 62.100 -0.044 0.000 1.142 10 T CB -0.576 68.282 68.868 -0.016 0.000 0.866 10 T HN 0.199 nan 8.240 nan 0.000 0.444 11 N N 1.671 120.318 118.700 -0.089 0.000 2.104 11 N HA -0.044 4.696 4.740 0.001 0.000 0.190 11 N C 2.232 177.655 175.510 -0.145 0.000 1.024 11 N CA 1.484 54.475 53.050 -0.099 0.000 0.853 11 N CB -0.684 37.754 38.487 -0.082 0.000 1.008 11 N HN 0.470 nan 8.380 nan 0.000 0.424 12 S N 0.837 116.388 115.700 -0.249 0.000 2.368 12 S HA 0.035 4.505 4.470 0.001 0.000 0.225 12 S C 2.087 176.607 174.600 -0.134 0.000 1.030 12 S CA 0.612 58.663 58.200 -0.248 0.000 0.999 12 S CB -0.103 62.860 63.200 -0.395 0.000 0.844 12 S HN 0.282 nan 8.310 nan 0.000 0.459 13 I N 1.595 122.101 120.570 -0.106 0.000 2.286 13 I HA -0.143 4.028 4.170 0.001 0.000 0.245 13 I C 2.687 178.777 176.117 -0.046 0.000 1.104 13 I CA 0.921 62.185 61.300 -0.060 0.000 1.397 13 I CB -0.487 37.488 38.000 -0.042 0.000 1.072 13 I HN 0.249 nan 8.210 nan 0.000 0.417 14 A N 0.618 123.409 122.820 -0.049 0.000 1.883 14 A HA -0.276 4.044 4.320 0.001 0.000 0.217 14 A C 2.221 179.786 177.584 -0.033 0.000 1.186 14 A CA 2.110 54.127 52.037 -0.034 0.000 0.624 14 A CB -0.571 18.409 19.000 -0.032 0.000 0.822 14 A HN 0.390 nan 8.150 nan 0.000 0.444 15 E N 0.305 120.478 120.200 -0.045 0.000 2.118 15 E HA -0.098 4.252 4.350 0.001 0.000 0.195 15 E C 1.984 178.565 176.600 -0.031 0.000 0.992 15 E CA 1.673 58.050 56.400 -0.038 0.000 0.804 15 E CB -0.482 29.189 29.700 -0.050 0.000 0.741 15 E HN 0.483 nan 8.360 nan 0.000 0.458 16 A N 0.478 123.278 122.820 -0.034 0.000 1.873 16 A HA -0.223 4.097 4.320 0.001 0.000 0.215 16 A C 2.249 179.825 177.584 -0.012 0.000 1.186 16 A CA 1.715 53.738 52.037 -0.023 0.000 0.616 16 A CB -0.765 18.222 19.000 -0.022 0.000 0.823 16 A HN 0.434 nan 8.150 nan 0.000 0.442 17 Q N 0.088 119.880 119.800 -0.012 0.000 2.112 17 Q HA -0.316 4.024 4.340 0.001 0.000 0.206 17 Q C 2.268 178.266 176.000 -0.004 0.000 0.987 17 Q CA 2.396 58.196 55.803 -0.005 0.000 0.858 17 Q CB -0.219 28.516 28.738 -0.006 0.000 0.905 17 Q HN 0.760 nan 8.270 nan 0.000 0.420 18 R N -0.548 119.947 120.500 -0.008 0.000 2.081 18 R HA -0.118 4.222 4.340 0.001 0.000 0.235 18 R C 2.037 178.333 176.300 -0.005 0.000 1.131 18 R CA 1.776 57.871 56.100 -0.007 0.000 0.960 18 R CB -0.871 29.424 30.300 -0.010 0.000 0.856 18 R HN 0.127 nan 8.270 nan 0.000 0.436 19 V N 1.344 121.253 119.914 -0.008 0.000 2.287 19 V HA -0.293 3.827 4.120 0.001 0.000 0.248 19 V C 2.520 178.615 176.094 0.001 0.000 1.053 19 V CA 2.123 64.419 62.300 -0.006 0.000 1.027 19 V CB -0.443 31.373 31.823 -0.011 0.000 0.646 19 V HN 0.391 nan 8.190 nan 0.000 0.447 20 M N -0.179 119.424 119.600 0.005 0.000 2.080 20 M HA -0.152 4.328 4.480 0.001 0.000 0.260 20 M C 2.436 178.742 176.300 0.010 0.000 1.068 20 M CA 2.325 57.633 55.300 0.013 0.000 1.109 20 M CB -1.737 30.873 32.600 0.018 0.000 1.342 20 M HN 0.406 nan 8.290 nan 0.000 0.405 21 A N 0.461 123.284 122.820 0.006 0.000 1.883 21 A HA -0.038 4.282 4.320 0.001 0.000 0.217 21 A C 2.486 180.072 177.584 0.002 0.000 1.186 21 A CA 2.461 54.500 52.037 0.004 0.000 0.624 21 A CB -1.031 17.970 19.000 0.002 0.000 0.822 21 A HN 0.501 nan 8.150 nan 0.000 0.444 22 A N -0.808 122.012 122.820 0.000 0.000 1.933 22 A HA -0.107 4.213 4.320 0.001 0.000 0.218 22 A C 2.265 179.847 177.584 -0.002 0.000 1.175 22 A CA 1.790 53.826 52.037 -0.002 0.000 0.628 22 A CB -0.514 18.484 19.000 -0.004 0.000 0.814 22 A HN 0.545 nan 8.150 nan 0.000 0.444 23 M N -1.387 118.214 119.600 0.001 0.000 2.132 23 M HA -0.079 4.401 4.480 0.001 0.000 0.263 23 M C 2.151 178.452 176.300 0.002 0.000 1.065 23 M CA 1.209 56.510 55.300 0.001 0.000 1.122 23 M CB -0.382 32.222 32.600 0.008 0.000 1.365 23 M HN 0.454 nan 8.290 nan 0.000 0.411 24 L N 0.597 121.823 121.223 0.006 0.000 2.191 24 L HA -0.069 4.271 4.340 0.001 0.000 0.212 24 L C 2.123 178.994 176.870 0.002 0.000 1.103 24 L CA 1.721 56.565 54.840 0.006 0.000 0.769 24 L CB -0.497 41.568 42.059 0.009 0.000 0.908 24 L HN 0.187 nan 8.230 nan 0.000 0.438 25 A N -1.998 120.822 122.820 -0.001 0.000 2.308 25 A HA 0.089 4.409 4.320 0.001 0.000 0.217 25 A C 0.608 178.189 177.584 -0.006 0.000 1.216 25 A CA 0.056 52.091 52.037 -0.003 0.000 0.864 25 A CB -0.409 18.589 19.000 -0.003 0.000 0.902 25 A HN 0.379 nan 8.150 nan 0.000 0.499 26 D N 0.602 120.997 120.400 -0.008 0.000 2.456 26 D HA 0.197 4.838 4.640 0.001 0.000 0.219 26 D C 0.649 176.940 176.300 -0.015 0.000 1.126 26 D CA -0.121 53.872 54.000 -0.013 0.000 0.890 26 D CB 0.499 41.290 40.800 -0.015 0.000 1.025 26 D HN 0.411 nan 8.370 nan 0.000 0.511 27 E N 2.224 122.415 120.200 -0.014 0.000 2.150 27 E HA -0.167 4.184 4.350 0.001 0.000 0.193 27 E C 1.729 178.316 176.600 -0.021 0.000 0.985 27 E CA 0.458 56.849 56.400 -0.015 0.000 0.814 27 E CB 0.397 30.089 29.700 -0.013 0.000 0.752 27 E HN 0.400 nan 8.360 nan 0.000 0.466 28 R N 1.059 121.545 120.500 -0.024 0.000 2.075 28 R HA -0.093 4.248 4.340 0.001 0.000 0.232 28 R C 2.465 178.741 176.300 -0.041 0.000 1.126 28 R CA 0.683 56.765 56.100 -0.031 0.000 0.963 28 R CB -0.221 30.060 30.300 -0.032 0.000 0.858 28 R HN 0.202 nan 8.270 nan 0.000 0.435 29 L N 1.011 122.209 121.223 -0.041 0.000 1.989 29 L HA -0.213 4.127 4.340 0.001 0.000 0.211 29 L C 2.136 178.976 176.870 -0.050 0.000 1.071 29 L CA 1.515 56.323 54.840 -0.053 0.000 0.749 29 L CB -0.305 41.728 42.059 -0.043 0.000 0.890 29 L HN 0.288 nan 8.230 nan 0.000 0.431 30 L N -0.108 121.096 121.223 -0.032 0.000 2.042 30 L HA -0.231 4.110 4.340 0.001 0.000 0.210 30 L C 2.879 179.732 176.870 -0.028 0.000 1.076 30 L CA 1.325 56.150 54.840 -0.024 0.000 0.749 30 L CB -1.115 40.936 42.059 -0.014 0.000 0.893 30 L HN 0.395 nan 8.230 nan 0.000 0.432 31 A N -0.304 122.498 122.820 -0.029 0.000 1.972 31 A HA -0.169 4.151 4.320 0.001 0.000 0.219 31 A C 2.357 179.917 177.584 -0.039 0.000 1.169 31 A CA 2.220 54.239 52.037 -0.029 0.000 0.635 31 A CB -0.776 18.208 19.000 -0.027 0.000 0.810 31 A HN 0.420 nan 8.150 nan 0.000 0.446 32 T N -0.482 114.039 114.554 -0.055 0.000 2.812 32 T HA -0.076 4.275 4.350 0.001 0.000 0.264 32 T C 1.884 176.535 174.700 -0.082 0.000 1.042 32 T CA 1.312 63.366 62.100 -0.076 0.000 1.140 32 T CB -0.396 68.411 68.868 -0.102 0.000 0.870 32 T HN 0.152 nan 8.240 nan 0.000 0.445 33 V N 1.935 121.802 119.914 -0.077 0.000 2.252 33 V HA -0.244 3.876 4.120 0.001 0.000 0.249 33 V C 2.688 178.765 176.094 -0.028 0.000 1.056 33 V CA 1.926 64.189 62.300 -0.061 0.000 1.022 33 V CB -0.614 31.187 31.823 -0.038 0.000 0.641 33 V HN 0.274 nan 8.190 nan 0.000 0.445 34 R N 0.870 121.357 120.500 -0.021 0.000 2.112 34 R HA -0.216 4.124 4.340 0.001 0.000 0.242 34 R C 2.208 178.503 176.300 -0.010 0.000 1.137 34 R CA 2.048 58.143 56.100 -0.009 0.000 0.944 34 R CB -0.594 29.700 30.300 -0.010 0.000 0.857 34 R HN 0.525 nan 8.270 nan 0.000 0.435 35 K N -0.748 119.639 120.400 -0.022 0.000 2.097 35 K HA -0.058 4.262 4.320 0.001 0.000 0.205 35 K C 2.003 178.593 176.600 -0.016 0.000 1.050 35 K CA 1.403 57.677 56.287 -0.022 0.000 0.938 35 K CB -0.101 32.379 32.500 -0.034 0.000 0.718 35 K HN 0.017 nan 8.250 nan 0.000 0.442 36 V N 1.502 121.403 119.914 -0.022 0.000 2.295 36 V HA -0.278 3.843 4.120 0.001 0.000 0.246 36 V C 2.378 178.493 176.094 0.035 0.000 1.049 36 V CA 2.089 64.388 62.300 -0.002 0.000 1.024 36 V CB -0.708 31.108 31.823 -0.012 0.000 0.648 36 V HN 0.367 nan 8.190 nan 0.000 0.447 37 A N -0.065 122.779 122.820 0.039 0.000 1.908 37 A HA -0.290 4.031 4.320 0.001 0.000 0.218 37 A C 1.988 179.597 177.584 0.041 0.000 1.181 37 A CA 2.234 54.303 52.037 0.054 0.000 0.627 37 A CB -0.700 18.323 19.000 0.039 0.000 0.818 37 A HN 0.553 nan 8.150 nan 0.000 0.445 38 D N -0.098 120.315 120.400 0.022 0.000 2.144 38 D HA -0.025 4.616 4.640 0.001 0.000 0.199 38 D C 2.252 178.561 176.300 0.014 0.000 0.984 38 D CA 1.411 55.419 54.000 0.013 0.000 0.834 38 D CB -0.467 40.335 40.800 0.004 0.000 0.955 38 D HN 0.429 nan 8.370 nan 0.000 0.465 39 A N 0.510 123.339 122.820 0.015 0.000 1.865 39 A HA -0.224 4.096 4.320 0.001 0.000 0.217 39 A C 2.569 180.169 177.584 0.026 0.000 1.191 39 A CA 1.640 53.685 52.037 0.013 0.000 0.623 39 A CB -1.041 17.963 19.000 0.007 0.000 0.826 39 A HN 0.374 nan 8.150 nan 0.000 0.444 40 C N -0.626 118.704 119.300 0.050 0.000 2.432 40 C HA -0.084 4.376 4.460 0.001 0.000 0.277 40 C C 2.559 177.591 174.990 0.070 0.000 1.249 40 C CA 0.881 59.948 59.018 0.081 0.000 1.725 40 C CB -1.459 26.380 27.740 0.165 0.000 2.028 40 C HN 0.620 nan 8.230 nan 0.000 0.477 41 I N 1.655 122.253 120.570 0.048 0.000 2.163 41 I HA -0.256 3.914 4.170 0.001 0.000 0.243 41 I C 2.781 178.898 176.117 0.001 0.000 1.085 41 I CA 1.837 63.144 61.300 0.011 0.000 1.347 41 I CB -0.580 37.417 38.000 -0.004 0.000 1.044 41 I HN 0.309 nan 8.210 nan 0.000 0.408 42 A N -0.441 122.382 122.820 0.005 0.000 1.930 42 A HA -0.212 4.108 4.320 0.001 0.000 0.217 42 A C 2.476 180.062 177.584 0.004 0.000 1.175 42 A CA 2.028 54.065 52.037 0.000 0.000 0.627 42 A CB -0.734 18.266 19.000 0.000 0.000 0.815 42 A HN 0.409 nan 8.150 nan 0.000 0.443 43 S N -0.196 115.511 115.700 0.011 0.000 2.348 43 S HA -0.135 4.335 4.470 0.001 0.000 0.221 43 S C 1.928 176.537 174.600 0.015 0.000 1.033 43 S CA 1.530 59.737 58.200 0.012 0.000 1.010 43 S CB -0.509 62.700 63.200 0.015 0.000 0.891 43 S HN 0.480 nan 8.310 nan 0.000 0.442 44 I N 1.697 122.281 120.570 0.024 0.000 2.286 44 I HA -0.154 4.017 4.170 0.001 0.000 0.248 44 I C 2.753 178.872 176.117 0.004 0.000 1.115 44 I CA 1.120 62.435 61.300 0.025 0.000 1.392 44 I CB -0.500 37.524 38.000 0.041 0.000 1.065 44 I HN 0.402 nan 8.210 nan 0.000 0.418 45 A N -0.150 122.664 122.820 -0.009 0.000 2.070 45 A HA -0.218 4.102 4.320 0.001 0.000 0.220 45 A C 2.241 179.821 177.584 -0.006 0.000 1.159 45 A CA 1.400 53.427 52.037 -0.018 0.000 0.656 45 A CB -0.392 18.593 19.000 -0.024 0.000 0.800 45 A HN 0.524 nan 8.150 nan 0.000 0.453 46 Q N -0.843 118.957 119.800 -0.000 0.000 2.247 46 Q HA 0.259 4.599 4.340 0.001 0.000 0.204 46 Q C 0.795 176.799 176.000 0.006 0.000 0.872 46 Q CA 1.018 56.822 55.803 0.002 0.000 0.951 46 Q CB 0.028 28.766 28.738 0.001 0.000 1.099 46 Q HN 0.992 nan 8.270 nan 0.000 0.501 47 G N 0.010 108.815 108.800 0.009 0.000 2.163 47 G HA2 -0.198 3.762 3.960 0.001 0.000 0.213 47 G HA3 -0.198 3.762 3.960 0.001 0.000 0.213 47 G C 0.336 175.244 174.900 0.015 0.000 0.991 47 G CA -0.086 45.022 45.100 0.013 0.000 0.653 47 G HN 0.669 nan 8.290 nan 0.000 0.518 48 G N -0.265 108.544 108.800 0.014 0.000 2.525 48 G HA2 0.780 4.741 3.960 0.001 0.000 0.287 48 G HA3 0.780 4.741 3.960 0.001 0.000 0.287 48 G C 0.022 174.933 174.900 0.018 0.000 1.350 48 G CA 0.100 45.207 45.100 0.012 0.000 1.039 48 G HN 1.068 nan 8.290 nan 0.000 0.513 49 K N -2.612 117.792 120.400 0.007 0.000 2.495 49 K HA 0.684 5.004 4.320 0.001 0.000 0.268 49 K C -1.808 174.773 176.600 -0.032 0.000 1.008 49 K CA -0.917 55.370 56.287 0.000 0.000 0.882 49 K CB 2.038 34.536 32.500 -0.004 0.000 1.443 49 K HN 0.253 nan 8.250 nan 0.000 0.447 50 V N 2.149 122.016 119.914 -0.079 0.000 2.417 50 V HA 0.397 4.517 4.120 0.001 0.000 0.291 50 V C -0.550 175.446 176.094 -0.164 0.000 1.024 50 V CA -0.829 61.382 62.300 -0.148 0.000 0.861 50 V CB 1.060 32.705 31.823 -0.296 0.000 0.985 50 V HN 0.546 nan 8.190 nan 0.000 0.436 51 L N 5.724 126.866 121.223 -0.135 0.000 2.325 51 L HA 0.703 5.043 4.340 0.001 0.000 0.278 51 L C -0.980 175.789 176.870 -0.169 0.000 1.023 51 L CA -0.664 54.096 54.840 -0.134 0.000 0.811 51 L CB 1.729 43.729 42.059 -0.099 0.000 1.249 51 L HN 0.394 nan 8.230 nan 0.000 0.431 52 L N 2.260 123.377 121.223 -0.177 0.000 2.381 52 L HA 0.905 5.245 4.340 0.001 0.000 0.268 52 L C -0.342 176.365 176.870 -0.272 0.000 0.997 52 L CA -0.269 54.461 54.840 -0.183 0.000 0.818 52 L CB 2.042 44.029 42.059 -0.121 0.000 1.310 52 L HN 0.703 nan 8.230 nan 0.000 0.416 53 A N 0.994 123.602 122.820 -0.352 0.000 2.455 53 A HA 0.981 5.301 4.320 0.001 0.000 0.300 53 A C -0.531 176.766 177.584 -0.478 0.000 1.040 53 A CA -0.010 51.559 52.037 -0.780 0.000 0.697 53 A CB 1.801 20.000 19.000 -1.334 0.000 1.265 53 A HN 0.847 nan 8.150 nan 0.000 0.407 54 G N 0.954 109.481 108.800 -0.455 0.000 2.601 54 G HA2 0.537 4.498 3.960 0.001 0.000 0.291 54 G HA3 0.537 4.498 3.960 0.001 0.000 0.291 54 G C -1.741 173.204 174.900 0.074 0.000 1.456 54 G CA -0.790 44.240 45.100 -0.117 0.000 0.804 54 G HN 0.675 nan 8.290 nan 0.000 0.499 55 N N -0.221 118.565 118.700 0.144 0.000 2.430 55 N HA 0.587 5.328 4.740 0.001 0.000 0.298 55 N C 1.033 176.605 175.510 0.103 0.000 1.130 55 N CA 0.434 53.592 53.050 0.181 0.000 0.894 55 N CB 2.058 40.683 38.487 0.230 0.000 1.209 55 N HN 1.294 nan 8.380 nan 0.000 0.503 56 G N 1.311 110.169 108.800 0.098 0.000 2.660 56 G HA2 -0.411 3.550 3.960 0.001 0.000 0.321 56 G HA3 -0.411 3.550 3.960 0.001 0.000 0.321 56 G C 1.093 176.011 174.900 0.029 0.000 1.246 56 G CA 0.773 45.910 45.100 0.062 0.000 1.000 56 G HN 0.709 nan 8.290 nan 0.000 0.550 57 G N -0.549 108.264 108.800 0.021 0.000 2.476 57 G HA2 -0.054 3.906 3.960 0.001 0.000 0.218 57 G HA3 -0.054 3.906 3.960 0.001 0.000 0.218 57 G C 2.115 176.984 174.900 -0.052 0.000 1.164 57 G CA 2.347 47.445 45.100 -0.003 0.000 0.768 57 G HN 1.452 nan 8.290 nan 0.000 0.560 58 S N 1.056 116.722 115.700 -0.057 0.000 2.474 58 S HA 0.155 4.626 4.470 0.001 0.000 0.235 58 S C 2.545 176.990 174.600 -0.260 0.000 0.997 58 S CA 0.901 58.983 58.200 -0.197 0.000 0.949 58 S CB -0.095 63.058 63.200 -0.078 0.000 0.766 58 S HN 0.623 nan 8.310 nan 0.000 0.517 59 A N 1.867 124.625 122.820 -0.103 0.000 1.897 59 A HA 0.278 4.598 4.320 0.001 0.000 0.215 59 A C 2.397 179.924 177.584 -0.095 0.000 1.181 59 A CA 1.304 53.297 52.037 -0.073 0.000 0.620 59 A CB -1.089 17.927 19.000 0.027 0.000 0.821 59 A HN 0.514 nan 8.150 nan 0.000 0.443 60 A N 0.442 123.221 122.820 -0.068 0.000 1.908 60 A HA -0.213 4.108 4.320 0.001 0.000 0.218 60 A C 1.705 179.252 177.584 -0.062 0.000 1.181 60 A CA 2.038 54.053 52.037 -0.037 0.000 0.627 60 A CB -0.633 18.367 19.000 -0.000 0.000 0.818 60 A HN 0.459 nan 8.150 nan 0.000 0.445 61 D N 0.066 120.350 120.400 -0.193 0.000 2.144 61 D HA -0.002 4.639 4.640 0.001 0.000 0.200 61 D C 2.198 178.281 176.300 -0.361 0.000 0.978 61 D CA 1.400 55.215 54.000 -0.308 0.000 0.833 61 D CB -0.501 39.990 40.800 -0.515 0.000 0.961 61 D HN 0.433 nan 8.370 nan 0.000 0.470 62 A N 1.210 123.754 122.820 -0.459 0.000 1.908 62 A HA -0.272 4.048 4.320 0.001 0.000 0.218 62 A C 2.158 179.671 177.584 -0.118 0.000 1.181 62 A CA 2.243 54.100 52.037 -0.299 0.000 0.627 62 A CB -0.778 18.072 19.000 -0.250 0.000 0.818 62 A HN 0.444 nan 8.150 nan 0.000 0.445 63 Q N -1.752 118.006 119.800 -0.070 0.000 2.187 63 Q HA -0.131 4.209 4.340 0.001 0.000 0.199 63 Q C 1.871 177.896 176.000 0.041 0.000 0.957 63 Q CA 1.355 57.148 55.803 -0.017 0.000 0.857 63 Q CB -0.686 28.042 28.738 -0.016 0.000 0.929 63 Q HN 0.824 nan 8.270 nan 0.000 0.453 64 H N 0.905 119.950 119.070 -0.041 0.000 2.265 64 H HA -0.181 4.375 4.556 0.001 0.000 0.293 64 H C 1.784 177.150 175.328 0.064 0.000 1.089 64 H CA 2.405 58.461 56.048 0.014 0.000 1.244 64 H CB 0.136 29.891 29.762 -0.012 0.000 1.355 64 H HN 0.233 nan 8.280 nan 0.000 0.485 65 I N 0.764 121.480 120.570 0.243 0.000 2.179 65 I HA -0.223 3.947 4.170 0.001 0.000 0.242 65 I C 2.853 179.093 176.117 0.205 0.000 1.088 65 I CA 1.313 62.743 61.300 0.217 0.000 1.357 65 I CB -1.863 36.184 38.000 0.078 0.000 1.051 65 I HN 0.457 nan 8.210 nan 0.000 0.409 66 A N 1.175 124.031 122.820 0.061 0.000 1.917 66 A HA -0.183 4.138 4.320 0.001 0.000 0.219 66 A C 2.534 180.198 177.584 0.133 0.000 1.182 66 A CA 2.175 54.234 52.037 0.036 0.000 0.633 66 A CB -1.450 17.536 19.000 -0.023 0.000 0.819 66 A HN 0.447 nan 8.150 nan 0.000 0.448 67 G N -0.806 108.061 108.800 0.111 0.000 2.442 67 G HA2 -0.215 3.745 3.960 0.001 0.000 0.219 67 G HA3 -0.215 3.745 3.960 0.001 0.000 0.219 67 G C 1.416 176.402 174.900 0.144 0.000 1.141 67 G CA 1.043 46.199 45.100 0.094 0.000 0.763 67 G HN 0.680 nan 8.290 nan 0.000 0.554 68 E N -0.782 119.554 120.200 0.226 0.000 2.299 68 E HA 0.103 4.453 4.350 0.001 0.000 0.193 68 E C 1.912 178.632 176.600 0.200 0.000 0.998 68 E CA -0.081 56.467 56.400 0.247 0.000 0.851 68 E CB -0.071 29.849 29.700 0.368 0.000 0.795 68 E HN 0.536 nan 8.360 nan 0.000 0.492 69 F N -0.161 119.825 119.950 0.061 0.000 2.187 69 F HA -0.157 4.370 4.527 0.000 0.000 0.295 69 F C 2.139 177.967 175.800 0.047 0.000 1.091 69 F CA 0.685 58.713 58.000 0.046 0.000 1.308 69 F CB 0.165 39.183 39.000 0.030 0.000 1.030 69 F HN -0.116 nan 8.300 nan 0.000 0.487 70 V N -1.981 118.070 119.914 0.228 0.000 2.446 70 V HA -0.157 3.964 4.120 0.001 0.000 0.244 70 V C 2.003 178.137 176.094 0.067 0.000 1.039 70 V CA 1.584 63.963 62.300 0.132 0.000 1.045 70 V CB -0.092 31.791 31.823 0.099 0.000 0.681 70 V HN 0.240 nan 8.190 nan 0.000 0.459 71 S N -0.153 115.582 115.700 0.058 0.000 2.349 71 S HA 0.217 4.687 4.470 0.001 0.000 0.167 71 S C 0.748 175.342 174.600 -0.010 0.000 1.027 71 S CA 0.348 58.559 58.200 0.018 0.000 1.284 71 S CB 0.167 63.378 63.200 0.018 0.000 0.774 71 S HN 0.701 nan 8.310 nan 0.000 0.448 72 R N -1.566 118.934 120.500 0.001 0.000 2.692 72 R HA 0.424 4.765 4.340 0.001 0.000 0.269 72 R C -0.349 175.980 176.300 0.049 0.000 1.030 72 R CA -0.667 55.412 56.100 -0.035 0.000 0.882 72 R CB 0.338 30.583 30.300 -0.092 0.000 1.250 72 R HN 0.446 nan 8.270 nan 0.000 0.465 73 F N 0.837 120.693 119.950 -0.157 0.000 2.485 73 F HA 0.473 5.000 4.527 0.001 0.000 0.274 73 F C 1.461 177.206 175.800 -0.091 0.000 0.963 73 F CA 0.813 58.749 58.000 -0.106 0.000 1.169 73 F CB 0.565 39.501 39.000 -0.108 0.000 1.145 73 F HN 0.673 nan 8.300 nan 0.000 0.682 74 A N -0.755 121.978 122.820 -0.145 0.000 2.192 74 A HA 0.345 4.665 4.320 0.001 0.000 0.208 74 A C -0.417 177.239 177.584 0.121 0.000 1.220 74 A CA 0.269 52.245 52.037 -0.101 0.000 0.900 74 A CB -0.346 18.739 19.000 0.141 0.000 0.937 74 A HN 0.474 nan 8.150 nan 0.000 0.487 75 F N -2.813 117.141 119.950 0.006 0.000 2.741 75 F HA 0.660 5.187 4.527 0.000 0.000 0.313 75 F C -1.756 174.027 175.800 -0.028 0.000 1.153 75 F CA -1.746 56.248 58.000 -0.010 0.000 0.931 75 F CB 0.125 39.132 39.000 0.011 0.000 1.335 75 F HN -0.232 nan 8.300 nan 0.000 0.460 76 D N 1.525 122.026 120.400 0.168 0.000 2.425 76 D HA 0.528 5.169 4.640 0.001 0.000 0.247 76 D C -0.276 176.026 176.300 0.004 0.000 1.147 76 D CA 0.537 54.553 54.000 0.025 0.000 0.879 76 D CB 0.706 41.523 40.800 0.029 0.000 1.179 76 D HN 0.742 nan 8.370 nan 0.000 0.456 77 R N 1.073 121.446 120.500 -0.213 0.000 2.764 77 R HA 0.602 4.942 4.340 0.001 0.000 0.276 77 R C -3.000 172.996 176.300 -0.507 0.000 1.021 77 R CA -1.326 54.506 56.100 -0.447 0.000 0.870 77 R CB -1.184 28.660 30.300 -0.759 0.000 1.293 77 R HN 0.082 nan 8.270 nan 0.000 0.469 78 P HA 0.293 nan 4.420 nan 0.000 0.272 78 P C -0.173 177.004 177.300 -0.206 0.000 1.240 78 P CA -0.164 62.723 63.100 -0.354 0.000 0.791 78 P CB 0.402 31.970 31.700 -0.220 0.000 0.978 79 G N 0.820 109.596 108.800 -0.039 0.000 2.491 79 G HA2 0.388 4.348 3.960 0.001 0.000 0.242 79 G HA3 0.388 4.348 3.960 0.001 0.000 0.242 79 G C -0.646 174.342 174.900 0.147 0.000 1.266 79 G CA -0.429 44.697 45.100 0.043 0.000 0.844 79 G HN 0.360 nan 8.290 nan 0.000 0.571 80 L N 2.394 123.729 121.223 0.186 0.000 2.334 80 L HA 0.374 4.714 4.340 0.001 0.000 0.272 80 L C -1.980 175.030 176.870 0.234 0.000 1.020 80 L CA -2.086 52.898 54.840 0.240 0.000 0.812 80 L CB 2.574 44.779 42.059 0.244 0.000 1.264 80 L HN 0.321 nan 8.230 nan 0.000 0.439 81 P HA 0.269 nan 4.420 nan 0.000 0.266 81 P C -1.233 176.117 177.300 0.083 0.000 1.586 81 P CA -0.073 63.098 63.100 0.119 0.000 1.088 81 P CB 0.704 32.454 31.700 0.083 0.000 1.584 82 A N 2.750 125.600 122.820 0.051 0.000 2.414 82 A HA 0.719 5.040 4.320 0.001 0.000 0.306 82 A C -1.104 176.440 177.584 -0.066 0.000 1.054 82 A CA -0.693 51.286 52.037 -0.097 0.000 0.724 82 A CB 1.630 20.453 19.000 -0.295 0.000 1.267 82 A HN 0.205 nan 8.150 nan 0.000 0.418 83 V N 1.421 121.277 119.914 -0.096 0.000 2.525 83 V HA 0.639 4.759 4.120 0.001 0.000 0.299 83 V C 0.415 176.460 176.094 -0.082 0.000 1.034 83 V CA -0.461 61.801 62.300 -0.063 0.000 0.863 83 V CB 1.413 33.212 31.823 -0.041 0.000 0.999 83 V HN 1.339 nan 8.190 nan 0.000 0.423 84 A N 5.054 127.835 122.820 -0.064 0.000 2.362 84 A HA 0.643 4.963 4.320 0.001 0.000 0.276 84 A C 0.525 178.086 177.584 -0.037 0.000 1.153 84 A CA -0.255 51.740 52.037 -0.069 0.000 0.813 84 A CB 0.191 19.159 19.000 -0.055 0.000 1.081 84 A HN 0.929 nan 8.150 nan 0.000 0.507 85 L N 2.648 123.845 121.223 -0.045 0.000 2.645 85 L HA 0.075 4.416 4.340 0.001 0.000 0.234 85 L C 1.458 178.439 176.870 0.185 0.000 1.165 85 L CA 0.785 55.659 54.840 0.056 0.000 0.944 85 L CB -0.493 41.617 42.059 0.084 0.000 1.149 85 L HN 0.926 nan 8.230 nan 0.000 0.446 86 T N -6.381 108.235 114.554 0.103 0.000 3.132 86 T HA 0.047 4.397 4.350 0.001 0.000 0.274 86 T C 1.362 176.105 174.700 0.071 0.000 1.011 86 T CA 0.395 62.585 62.100 0.149 0.000 0.899 86 T CB 0.125 69.039 68.868 0.077 0.000 1.089 86 T HN 0.282 nan 8.240 nan 0.000 0.543 87 T N -2.170 112.410 114.554 0.043 0.000 3.042 87 T HA 0.151 4.502 4.350 0.001 0.000 0.245 87 T C 0.617 175.327 174.700 0.017 0.000 1.029 87 T CA 0.128 62.241 62.100 0.022 0.000 1.120 87 T CB -0.245 68.629 68.868 0.010 0.000 0.917 87 T HN 0.232 nan 8.240 nan 0.000 0.467 88 D N 3.177 123.587 120.400 0.016 0.000 2.374 88 D HA 0.145 4.785 4.640 0.001 0.000 0.240 88 D C 1.409 177.710 176.300 0.001 0.000 1.229 88 D CA 0.209 54.214 54.000 0.007 0.000 0.895 88 D CB 1.456 42.259 40.800 0.005 0.000 1.046 88 D HN 0.450 nan 8.370 nan 0.000 0.498 89 T N 0.001 114.557 114.554 0.002 0.000 3.055 89 T HA -0.060 4.290 4.350 0.001 0.000 0.265 89 T C 1.791 176.488 174.700 -0.005 0.000 1.111 89 T CA 0.477 62.577 62.100 -0.001 0.000 1.118 89 T CB 0.136 69.007 68.868 0.005 0.000 0.909 89 T HN 0.132 nan 8.240 nan 0.000 0.501 90 S N 1.168 116.866 115.700 -0.003 0.000 2.371 90 S HA 0.175 4.645 4.470 0.001 0.000 0.224 90 S C 1.908 176.504 174.600 -0.006 0.000 1.029 90 S CA 0.743 58.941 58.200 -0.002 0.000 0.978 90 S CB -0.352 62.848 63.200 0.001 0.000 0.833 90 S HN 0.493 nan 8.310 nan 0.000 0.466 91 I N 1.603 122.166 120.570 -0.010 0.000 2.179 91 I HA -0.194 3.976 4.170 0.001 0.000 0.242 91 I C 2.056 178.147 176.117 -0.044 0.000 1.088 91 I CA 1.167 62.456 61.300 -0.018 0.000 1.357 91 I CB -0.550 37.440 38.000 -0.017 0.000 1.051 91 I HN 0.246 nan 8.210 nan 0.000 0.409 92 L N 0.433 121.620 121.223 -0.059 0.000 1.989 92 L HA -0.215 4.126 4.340 0.001 0.000 0.211 92 L C 2.835 179.655 176.870 -0.083 0.000 1.071 92 L CA 2.186 56.959 54.840 -0.112 0.000 0.749 92 L CB -1.373 40.624 42.059 -0.103 0.000 0.890 92 L HN 0.415 nan 8.230 nan 0.000 0.431 93 T N -2.675 111.858 114.554 -0.035 0.000 2.951 93 T HA 0.018 4.368 4.350 0.001 0.000 0.268 93 T C 1.898 176.594 174.700 -0.006 0.000 1.073 93 T CA 0.746 62.840 62.100 -0.010 0.000 1.134 93 T CB -0.189 68.680 68.868 0.003 0.000 0.884 93 T HN 0.305 nan 8.240 nan 0.000 0.479 94 A N 1.842 124.659 122.820 -0.006 0.000 1.873 94 A HA 0.191 4.511 4.320 0.001 0.000 0.215 94 A C 2.352 179.954 177.584 0.031 0.000 1.186 94 A CA 1.149 53.192 52.037 0.009 0.000 0.616 94 A CB -0.771 18.240 19.000 0.019 0.000 0.823 94 A HN 0.558 nan 8.150 nan 0.000 0.442 95 I N -0.098 120.489 120.570 0.029 0.000 2.361 95 I HA -0.194 3.976 4.170 0.001 0.000 0.251 95 I C 2.657 178.796 176.117 0.037 0.000 1.133 95 I CA 0.871 62.213 61.300 0.070 0.000 1.413 95 I CB -0.727 37.252 38.000 -0.034 0.000 1.073 95 I HN 0.408 nan 8.210 nan 0.000 0.424 96 G N 1.339 110.130 108.800 -0.014 0.000 2.545 96 G HA2 -0.318 3.642 3.960 0.001 0.000 0.217 96 G HA3 -0.318 3.642 3.960 0.001 0.000 0.217 96 G C 1.382 176.300 174.900 0.029 0.000 1.218 96 G CA 1.323 46.437 45.100 0.023 0.000 0.787 96 G HN 0.309 nan 8.290 nan 0.000 0.571 97 N N 1.058 119.761 118.700 0.006 0.000 2.106 97 N HA -0.027 4.713 4.740 0.001 0.000 0.188 97 N C 1.809 177.274 175.510 -0.075 0.000 1.029 97 N CA 1.390 54.426 53.050 -0.023 0.000 0.848 97 N CB -0.260 38.211 38.487 -0.028 0.000 1.007 97 N HN 0.239 nan 8.380 nan 0.000 0.423 98 D N -1.204 119.133 120.400 -0.106 0.000 2.149 98 D HA -0.053 4.587 4.640 0.001 0.000 0.201 98 D C 0.767 176.726 176.300 -0.569 0.000 0.972 98 D CA 1.172 54.967 54.000 -0.342 0.000 0.835 98 D CB -0.018 40.574 40.800 -0.347 0.000 0.966 98 D HN 0.423 nan 8.370 nan 0.000 0.476 99 Y N -0.928 119.359 120.300 -0.022 0.000 2.540 99 Y HA 0.418 4.969 4.550 0.000 0.000 0.257 99 Y C 0.929 176.820 175.900 -0.015 0.000 1.090 99 Y CA 0.009 58.097 58.100 -0.021 0.000 1.242 99 Y CB 1.366 39.807 38.460 -0.032 0.000 1.325 99 Y HN -0.034 nan 8.280 nan 0.000 0.544 100 G N -0.073 108.786 108.800 0.099 0.000 2.712 100 G HA2 -0.297 3.663 3.960 0.001 0.000 0.686 100 G HA3 -0.297 3.663 3.960 0.001 0.000 0.686 100 G C -0.181 174.770 174.900 0.085 0.000 1.181 100 G CA -0.372 44.780 45.100 0.087 0.000 0.762 100 G HN 0.182 nan 8.290 nan 0.000 0.641 101 Y N 0.229 120.515 120.300 -0.023 0.000 2.256 101 Y HA -0.107 4.444 4.550 0.000 0.000 0.288 101 Y C 2.571 178.423 175.900 -0.080 0.000 1.155 101 Y CA 2.679 60.743 58.100 -0.059 0.000 1.203 101 Y CB 0.215 38.646 38.460 -0.048 0.000 0.980 101 Y HN 0.784 nan 8.280 nan 0.000 0.530 102 E N -0.192 120.071 120.200 0.106 0.000 2.409 102 E HA -0.154 4.197 4.350 0.001 0.000 0.198 102 E C 1.375 177.942 176.600 -0.054 0.000 1.024 102 E CA 0.640 57.069 56.400 0.048 0.000 0.861 102 E CB 0.127 29.875 29.700 0.079 0.000 0.788 102 E HN 0.289 nan 8.360 nan 0.000 0.521 103 K N 0.186 120.531 120.400 -0.092 0.000 2.393 103 K HA 0.058 4.378 4.320 0.001 0.000 0.193 103 K C 1.904 178.370 176.600 -0.225 0.000 1.026 103 K CA -0.141 56.079 56.287 -0.112 0.000 1.064 103 K CB 0.059 32.526 32.500 -0.054 0.000 0.833 103 K HN 0.258 nan 8.250 nan 0.000 0.521 104 L N 0.019 120.992 121.223 -0.417 0.000 2.082 104 L HA -0.292 4.048 4.340 0.001 0.000 0.223 104 L C 1.739 178.248 176.870 -0.601 0.000 1.086 104 L CA 2.179 56.603 54.840 -0.694 0.000 0.793 104 L CB -0.253 41.035 42.059 -1.286 0.000 0.896 104 L HN 0.158 nan 8.230 nan 0.000 0.441 105 F N -2.119 117.736 119.950 -0.158 0.000 2.553 105 F HA -0.047 4.480 4.527 0.000 0.000 0.282 105 F C 2.693 178.415 175.800 -0.130 0.000 1.089 105 F CA 0.439 58.353 58.000 -0.144 0.000 1.411 105 F CB -0.320 38.582 39.000 -0.163 0.000 1.125 105 F HN 0.060 nan 8.300 nan 0.000 0.610 106 S N 1.049 116.769 115.700 0.034 0.000 2.387 106 S HA -0.285 4.185 4.470 0.001 0.000 0.230 106 S C 1.995 176.564 174.600 -0.053 0.000 1.035 106 S CA 1.466 59.657 58.200 -0.015 0.000 1.014 106 S CB -0.628 62.557 63.200 -0.025 0.000 0.836 106 S HN 0.395 nan 8.310 nan 0.000 0.466 107 R N 1.109 121.553 120.500 -0.093 0.000 2.073 107 R HA 0.010 4.350 4.340 0.001 0.000 0.229 107 R C 2.697 178.943 176.300 -0.090 0.000 1.120 107 R CA 1.378 57.395 56.100 -0.138 0.000 0.967 107 R CB -0.323 29.846 30.300 -0.218 0.000 0.862 107 R HN 0.587 nan 8.270 nan 0.000 0.436 108 Q N -0.232 119.537 119.800 -0.052 0.000 2.096 108 Q HA -0.150 4.190 4.340 0.001 0.000 0.204 108 Q C 2.146 178.135 176.000 -0.018 0.000 0.982 108 Q CA 1.766 57.557 55.803 -0.020 0.000 0.850 108 Q CB -0.037 28.717 28.738 0.027 0.000 0.901 108 Q HN 0.219 nan 8.270 nan 0.000 0.422 109 V N 1.420 121.326 119.914 -0.013 0.000 2.343 109 V HA -0.272 3.848 4.120 0.001 0.000 0.247 109 V C 2.459 178.537 176.094 -0.026 0.000 1.051 109 V CA 1.964 64.252 62.300 -0.020 0.000 1.036 109 V CB -0.692 31.119 31.823 -0.020 0.000 0.654 109 V HN 0.444 nan 8.190 nan 0.000 0.451 110 Q N 0.257 120.035 119.800 -0.037 0.000 2.124 110 Q HA -0.214 4.126 4.340 0.001 0.000 0.202 110 Q C 2.148 178.124 176.000 -0.039 0.000 0.977 110 Q CA 2.285 58.063 55.803 -0.042 0.000 0.850 110 Q CB -0.165 28.536 28.738 -0.063 0.000 0.901 110 Q HN 0.608 nan 8.270 nan 0.000 0.429 111 A N 0.476 123.270 122.820 -0.044 0.000 1.855 111 A HA -0.029 4.291 4.320 0.001 0.000 0.213 111 A C 2.109 179.679 177.584 -0.024 0.000 1.195 111 A CA 1.064 53.079 52.037 -0.036 0.000 0.610 111 A CB -0.414 18.562 19.000 -0.039 0.000 0.837 111 A HN 0.378 nan 8.150 nan 0.000 0.444 112 L N -0.694 120.517 121.223 -0.021 0.000 2.408 112 L HA 0.211 4.551 4.340 0.001 0.000 0.215 112 L C 1.634 178.495 176.870 -0.015 0.000 1.081 112 L CA 0.141 54.971 54.840 -0.016 0.000 0.840 112 L CB -0.344 41.706 42.059 -0.015 0.000 1.002 112 L HN 0.389 nan 8.230 nan 0.000 0.468 113 G N 0.448 109.238 108.800 -0.017 0.000 2.441 113 G HA2 0.200 4.160 3.960 0.001 0.000 0.243 113 G HA3 0.200 4.160 3.960 0.001 0.000 0.243 113 G C -0.492 174.402 174.900 -0.010 0.000 1.281 113 G CA -0.228 44.863 45.100 -0.015 0.000 0.854 113 G HN 0.102 nan 8.290 nan 0.000 0.560 114 N N 0.126 118.821 118.700 -0.008 0.000 2.265 114 N HA 0.176 4.917 4.740 0.001 0.000 0.300 114 N C -0.388 175.121 175.510 -0.002 0.000 1.148 114 N CA -0.716 52.331 53.050 -0.004 0.000 0.772 114 N CB 2.291 40.776 38.487 -0.003 0.000 1.434 114 N HN 0.754 nan 8.380 nan 0.000 0.481 115 E N 0.017 120.216 120.200 -0.001 0.000 2.608 115 E HA 0.073 4.423 4.350 0.001 0.000 0.259 115 E C 0.841 177.441 176.600 0.000 0.000 0.951 115 E CA 1.262 57.662 56.400 0.000 0.000 0.945 115 E CB 0.025 29.725 29.700 0.000 0.000 0.916 115 E HN 0.795 nan 8.360 nan 0.000 0.477 116 G N 3.849 112.649 108.800 0.001 0.000 2.234 116 G HA2 -0.232 3.728 3.960 0.001 0.000 0.235 116 G HA3 -0.232 3.728 3.960 0.001 0.000 0.235 116 G C 0.021 174.921 174.900 0.001 0.000 0.997 116 G CA 0.166 45.267 45.100 0.001 0.000 0.623 116 G HN 0.660 nan 8.290 nan 0.000 0.514 117 D N -0.052 120.347 120.400 -0.001 0.000 2.369 117 D HA 0.494 5.134 4.640 0.001 0.000 0.241 117 D C 0.615 176.912 176.300 -0.005 0.000 1.271 117 D CA 0.253 54.249 54.000 -0.005 0.000 0.942 117 D CB 1.267 42.060 40.800 -0.011 0.000 1.129 117 D HN 0.275 nan 8.370 nan 0.000 0.476 118 V N 1.002 120.907 119.914 -0.015 0.000 2.604 118 V HA 0.334 4.455 4.120 0.001 0.000 0.305 118 V C -0.482 175.595 176.094 -0.029 0.000 1.043 118 V CA -0.897 61.395 62.300 -0.014 0.000 0.888 118 V CB 1.877 33.690 31.823 -0.017 0.000 0.995 118 V HN 0.274 nan 8.190 nan 0.000 0.429 119 L N 6.082 127.305 121.223 -0.001 0.000 2.305 119 L HA 0.646 4.986 4.340 0.001 0.000 0.284 119 L C -0.670 176.208 176.870 0.013 0.000 1.013 119 L CA 0.153 54.982 54.840 -0.019 0.000 0.819 119 L CB 1.133 43.192 42.059 0.000 0.000 1.227 119 L HN 0.543 nan 8.230 nan 0.000 0.417 120 I N 5.152 125.671 120.570 -0.086 0.000 2.330 120 I HA 0.513 4.683 4.170 0.001 0.000 0.289 120 I C 0.483 176.461 176.117 -0.230 0.000 1.001 120 I CA -0.434 60.790 61.300 -0.127 0.000 1.193 120 I CB 1.444 39.294 38.000 -0.249 0.000 1.345 120 I HN 0.787 nan 8.210 nan 0.000 0.461 121 G N 5.866 114.585 108.800 -0.135 0.000 2.470 121 G HA2 0.589 4.549 3.960 0.001 0.000 0.320 121 G HA3 0.589 4.549 3.960 0.001 0.000 0.320 121 G C -1.423 173.392 174.900 -0.142 0.000 1.245 121 G CA -0.308 44.643 45.100 -0.249 0.000 0.935 121 G HN 0.401 nan 8.290 nan 0.000 0.476 122 Y N 0.953 121.180 120.300 -0.121 0.000 2.342 122 Y HA 0.637 5.187 4.550 0.001 0.000 0.334 122 Y C 0.686 176.617 175.900 0.052 0.000 1.067 122 Y CA -0.477 57.602 58.100 -0.036 0.000 1.128 122 Y CB 2.566 40.958 38.460 -0.113 0.000 1.200 122 Y HN 0.502 nan 8.280 nan 0.000 0.464 123 S N 0.803 116.680 115.700 0.294 0.000 2.653 123 S HA 0.134 4.605 4.470 0.001 0.000 0.268 123 S C 0.519 175.283 174.600 0.273 0.000 1.153 123 S CA -0.232 58.117 58.200 0.249 0.000 1.036 123 S CB 0.507 63.828 63.200 0.202 0.000 1.103 123 S HN 0.843 nan 8.310 nan 0.000 0.466 124 T N 1.304 116.007 114.554 0.248 0.000 2.915 124 T HA -0.072 4.279 4.350 0.001 0.000 0.269 124 T C 1.878 176.655 174.700 0.128 0.000 1.071 124 T CA 1.629 63.843 62.100 0.189 0.000 1.132 124 T CB -0.406 68.529 68.868 0.112 0.000 0.878 124 T HN 0.743 nan 8.240 nan 0.000 0.479 125 S N 0.462 116.234 115.700 0.121 0.000 2.478 125 S HA 0.397 4.867 4.470 0.001 0.000 0.222 125 S C 2.144 176.800 174.600 0.094 0.000 1.008 125 S CA 0.741 58.997 58.200 0.092 0.000 0.928 125 S CB -0.709 62.542 63.200 0.084 0.000 0.781 125 S HN 1.269 nan 8.310 nan 0.000 0.518 126 G N 1.408 110.279 108.800 0.119 0.000 2.205 126 G HA2 -0.276 3.684 3.960 0.001 0.000 0.261 126 G HA3 -0.276 3.684 3.960 0.001 0.000 0.261 126 G C 0.775 175.740 174.900 0.109 0.000 0.980 126 G CA 0.591 45.758 45.100 0.112 0.000 0.632 126 G HN 0.574 nan 8.290 nan 0.000 0.533 127 K N 0.114 120.577 120.400 0.105 0.000 2.402 127 K HA 0.275 4.596 4.320 0.001 0.000 0.203 127 K C 0.879 177.545 176.600 0.109 0.000 1.077 127 K CA 0.299 56.644 56.287 0.096 0.000 1.051 127 K CB 0.685 33.229 32.500 0.074 0.000 0.907 127 K HN 0.215 nan 8.250 nan 0.000 0.554 128 S N 3.642 119.419 115.700 0.127 0.000 2.887 128 S HA -0.014 4.457 4.470 0.001 0.000 0.337 128 S C -1.856 172.829 174.600 0.141 0.000 1.209 128 S CA -0.622 57.663 58.200 0.141 0.000 1.186 128 S CB 0.342 63.641 63.200 0.164 0.000 0.925 128 S HN 0.080 nan 8.310 nan 0.000 0.522 129 P HA -0.147 nan 4.420 nan 0.000 0.215 129 P C 1.325 178.696 177.300 0.119 0.000 1.153 129 P CA 1.021 64.191 63.100 0.117 0.000 0.853 129 P CB 0.017 31.783 31.700 0.109 0.000 0.788 130 N N -0.668 118.119 118.700 0.144 0.000 2.396 130 N HA -0.109 4.631 4.740 0.001 0.000 0.180 130 N C 1.453 177.069 175.510 0.176 0.000 1.028 130 N CA 1.216 54.335 53.050 0.116 0.000 0.893 130 N CB -1.275 37.215 38.487 0.004 0.000 0.967 130 N HN 0.084 nan 8.380 nan 0.000 0.440 131 I N 0.992 121.652 120.570 0.150 0.000 2.233 131 I HA -0.080 4.090 4.170 0.001 0.000 0.243 131 I C 2.269 178.323 176.117 -0.105 0.000 1.093 131 I CA 0.623 61.907 61.300 -0.028 0.000 1.380 131 I CB -0.939 37.059 38.000 -0.004 0.000 1.067 131 I HN 0.134 nan 8.210 nan 0.000 0.413 132 L N 0.781 122.062 121.223 0.097 0.000 2.046 132 L HA -0.171 4.169 4.340 0.001 0.000 0.208 132 L C 2.830 179.782 176.870 0.138 0.000 1.077 132 L CA 1.430 56.396 54.840 0.209 0.000 0.747 132 L CB -0.902 41.265 42.059 0.179 0.000 0.896 132 L HN 0.170 nan 8.230 nan 0.000 0.432 133 A N 0.260 123.127 122.820 0.079 0.000 1.940 133 A HA -0.185 4.135 4.320 0.001 0.000 0.219 133 A C 2.558 180.158 177.584 0.027 0.000 1.176 133 A CA 1.812 53.882 52.037 0.056 0.000 0.631 133 A CB -0.648 18.376 19.000 0.041 0.000 0.814 133 A HN 0.422 nan 8.150 nan 0.000 0.446 134 A N -1.012 121.790 122.820 -0.031 0.000 1.902 134 A HA 0.012 4.333 4.320 0.001 0.000 0.217 134 A C 1.893 179.421 177.584 -0.093 0.000 1.181 134 A CA 1.557 53.536 52.037 -0.097 0.000 0.623 134 A CB -0.727 18.158 19.000 -0.193 0.000 0.818 134 A HN 0.440 nan 8.150 nan 0.000 0.443 135 F N 0.103 120.063 119.950 0.016 0.000 2.134 135 F HA -0.122 4.405 4.527 0.001 0.000 0.299 135 F C 2.523 178.322 175.800 -0.000 0.000 1.097 135 F CA 1.442 59.441 58.000 -0.002 0.000 1.264 135 F CB -0.612 38.386 39.000 -0.004 0.000 1.001 135 F HN 0.141 nan 8.300 nan 0.000 0.479 136 R N -0.088 120.525 120.500 0.189 0.000 2.083 136 R HA -0.212 4.129 4.340 0.001 0.000 0.237 136 R C 2.116 178.457 176.300 0.068 0.000 1.137 136 R CA 1.766 57.929 56.100 0.105 0.000 0.951 136 R CB -0.568 29.779 30.300 0.078 0.000 0.851 136 R HN 0.188 nan 8.270 nan 0.000 0.434 137 E N 0.839 121.068 120.200 0.049 0.000 2.051 137 E HA -0.161 4.189 4.350 0.001 0.000 0.192 137 E C 1.862 178.480 176.600 0.029 0.000 0.991 137 E CA 1.609 58.023 56.400 0.023 0.000 0.799 137 E CB -0.209 29.492 29.700 0.002 0.000 0.748 137 E HN 0.323 nan 8.360 nan 0.000 0.449 138 A N 1.161 124.008 122.820 0.044 0.000 1.873 138 A HA -0.318 4.002 4.320 0.001 0.000 0.218 138 A C 2.227 179.841 177.584 0.050 0.000 1.193 138 A CA 2.365 54.431 52.037 0.049 0.000 0.629 138 A CB -0.820 18.233 19.000 0.087 0.000 0.826 138 A HN 0.316 nan 8.150 nan 0.000 0.447 139 K N -0.465 119.976 120.400 0.068 0.000 2.097 139 K HA -0.079 4.241 4.320 0.001 0.000 0.206 139 K C 2.011 178.626 176.600 0.025 0.000 1.049 139 K CA 1.307 57.620 56.287 0.043 0.000 0.933 139 K CB -0.333 32.192 32.500 0.042 0.000 0.717 139 K HN 0.379 nan 8.250 nan 0.000 0.442 140 A N 1.000 123.835 122.820 0.026 0.000 2.067 140 A HA -0.086 4.234 4.320 0.001 0.000 0.219 140 A C 1.540 179.130 177.584 0.009 0.000 1.158 140 A CA 1.193 53.239 52.037 0.015 0.000 0.661 140 A CB -0.148 18.860 19.000 0.014 0.000 0.801 140 A HN 0.301 nan 8.150 nan 0.000 0.452 141 K N -1.298 119.108 120.400 0.010 0.000 2.444 141 K HA 0.235 4.555 4.320 0.001 0.000 0.193 141 K C 0.865 177.468 176.600 0.005 0.000 1.024 141 K CA 0.434 56.724 56.287 0.005 0.000 1.077 141 K CB 0.061 32.562 32.500 0.002 0.000 0.833 141 K HN 0.597 nan 8.250 nan 0.000 0.517 142 G N 1.901 110.705 108.800 0.008 0.000 2.149 142 G HA2 -0.271 3.689 3.960 0.001 0.000 0.235 142 G HA3 -0.271 3.689 3.960 0.001 0.000 0.235 142 G C -0.028 174.876 174.900 0.006 0.000 1.018 142 G CA -0.058 45.045 45.100 0.006 0.000 0.728 142 G HN 0.135 nan 8.290 nan 0.000 0.508 143 M N 0.680 120.288 119.600 0.012 0.000 2.409 143 M HA 0.426 4.906 4.480 0.001 0.000 0.329 143 M C 0.680 176.992 176.300 0.019 0.000 1.180 143 M CA -0.303 55.005 55.300 0.014 0.000 1.053 143 M CB 1.260 33.870 32.600 0.016 0.000 1.586 143 M HN 0.080 nan 8.290 nan 0.000 0.461 144 T N 1.292 115.855 114.554 0.014 0.000 2.869 144 T HA 0.225 4.575 4.350 0.001 0.000 0.295 144 T C -0.678 174.041 174.700 0.031 0.000 0.987 144 T CA -0.326 61.780 62.100 0.009 0.000 1.109 144 T CB 0.058 68.926 68.868 0.000 0.000 0.932 144 T HN 0.644 nan 8.240 nan 0.000 0.518 145 C N 4.152 123.462 119.300 0.016 0.000 2.264 145 C HA 0.602 5.063 4.460 0.001 0.000 0.324 145 C C 0.216 175.176 174.990 -0.050 0.000 1.267 145 C CA -0.884 58.163 59.018 0.047 0.000 1.618 145 C CB -0.346 27.387 27.740 -0.011 0.000 2.278 145 C HN 0.648 nan 8.230 nan 0.000 0.499 146 V N 3.505 123.451 119.914 0.053 0.000 2.417 146 V HA 0.800 4.920 4.120 0.001 0.000 0.291 146 V C 0.610 176.756 176.094 0.085 0.000 1.024 146 V CA 0.005 62.310 62.300 0.007 0.000 0.861 146 V CB 1.711 33.560 31.823 0.044 0.000 0.985 146 V HN 1.041 nan 8.190 nan 0.000 0.436 147 G N 3.089 111.858 108.800 -0.052 0.000 2.448 147 G HA2 0.724 4.684 3.960 0.001 0.000 0.324 147 G HA3 0.724 4.684 3.960 0.001 0.000 0.324 147 G C -1.448 173.430 174.900 -0.036 0.000 1.203 147 G CA -0.430 44.690 45.100 0.034 0.000 0.954 147 G HN 0.460 nan 8.290 nan 0.000 0.480 148 F N 0.799 120.559 119.950 -0.316 0.000 2.460 148 F HA 0.601 5.129 4.527 0.001 0.000 0.341 148 F C 0.624 176.314 175.800 -0.184 0.000 1.130 148 F CA -0.420 57.298 58.000 -0.470 0.000 0.962 148 F CB 2.921 41.284 39.000 -1.062 0.000 1.171 148 F HN 0.586 nan 8.300 nan 0.000 0.436 149 T N 1.484 116.174 114.554 0.227 0.000 2.654 149 T HA 0.694 5.044 4.350 0.001 0.000 0.289 149 T C 0.171 175.069 174.700 0.329 0.000 1.062 149 T CA -0.197 62.109 62.100 0.344 0.000 1.041 149 T CB 1.261 70.228 68.868 0.165 0.000 1.417 149 T HN 0.629 nan 8.240 nan 0.000 0.510 150 G N 0.795 109.696 108.800 0.169 0.000 2.630 150 G HA2 0.296 4.256 3.960 0.001 0.000 0.223 150 G HA3 0.296 4.256 3.960 0.001 0.000 0.223 150 G C 0.438 175.369 174.900 0.050 0.000 1.434 150 G CA 0.085 45.230 45.100 0.075 0.000 1.057 150 G HN 0.762 nan 8.290 nan 0.000 0.570 151 N N -1.260 117.457 118.700 0.028 0.000 2.268 151 N HA 0.107 4.847 4.740 0.001 0.000 0.204 151 N C 1.339 176.859 175.510 0.017 0.000 1.124 151 N CA -0.033 53.027 53.050 0.016 0.000 0.838 151 N CB 0.632 39.123 38.487 0.007 0.000 0.994 151 N HN 0.399 nan 8.380 nan 0.000 0.489 152 R N -0.893 119.623 120.500 0.026 0.000 2.250 152 R HA 0.301 4.641 4.340 0.001 0.000 0.194 152 R C 1.496 177.810 176.300 0.024 0.000 0.927 152 R CA 0.629 56.743 56.100 0.024 0.000 1.052 152 R CB 0.061 30.379 30.300 0.030 0.000 1.055 152 R HN 0.235 nan 8.270 nan 0.000 0.537 153 G N 0.408 109.227 108.800 0.032 0.000 4.608 153 G HA2 -0.384 3.577 3.960 0.001 0.000 0.352 153 G HA3 -0.384 3.577 3.960 0.001 0.000 0.352 153 G C 0.857 175.774 174.900 0.028 0.000 1.395 153 G CA 0.756 45.871 45.100 0.025 0.000 1.148 153 G HN 0.826 nan 8.290 nan 0.000 0.804 154 G N -0.683 108.127 108.800 0.017 0.000 2.527 154 G HA2 -0.259 3.701 3.960 0.001 0.000 0.262 154 G HA3 -0.259 3.701 3.960 0.001 0.000 0.262 154 G C 0.768 175.675 174.900 0.012 0.000 1.153 154 G CA 1.156 46.268 45.100 0.020 0.000 0.954 154 G HN 1.281 nan 8.290 nan 0.000 0.552 155 E N 0.159 120.374 120.200 0.026 0.000 2.153 155 E HA -0.043 4.308 4.350 0.001 0.000 0.194 155 E C 2.836 179.431 176.600 -0.008 0.000 0.988 155 E CA 1.411 57.822 56.400 0.020 0.000 0.811 155 E CB -0.173 29.554 29.700 0.046 0.000 0.746 155 E HN 0.528 nan 8.360 nan 0.000 0.466 156 M N 0.018 119.613 119.600 -0.008 0.000 2.144 156 M HA -0.237 4.244 4.480 0.001 0.000 0.260 156 M C 2.337 178.543 176.300 -0.157 0.000 1.067 156 M CA 1.398 56.638 55.300 -0.100 0.000 1.095 156 M CB -0.206 32.357 32.600 -0.061 0.000 1.365 156 M HN -0.072 nan 8.290 nan 0.000 0.406 157 R N 0.564 121.007 120.500 -0.094 0.000 2.170 157 R HA -0.174 4.166 4.340 0.001 0.000 0.242 157 R C 1.551 177.792 176.300 -0.098 0.000 1.145 157 R CA 1.633 57.676 56.100 -0.095 0.000 0.984 157 R CB -0.048 30.216 30.300 -0.059 0.000 0.869 157 R HN 0.508 nan 8.270 nan 0.000 0.455 158 E N -0.977 119.174 120.200 -0.082 0.000 2.340 158 E HA -0.017 4.333 4.350 0.001 0.000 0.194 158 E C 1.564 178.111 176.600 -0.087 0.000 0.996 158 E CA 0.482 56.842 56.400 -0.067 0.000 0.869 158 E CB 0.253 29.931 29.700 -0.036 0.000 0.835 158 E HN 0.312 nan 8.360 nan 0.000 0.493 159 L N 0.272 121.415 121.223 -0.133 0.000 2.357 159 L HA 0.137 4.477 4.340 0.001 0.000 0.211 159 L C 0.711 177.400 176.870 -0.302 0.000 1.075 159 L CA -0.095 54.647 54.840 -0.164 0.000 0.830 159 L CB 0.313 42.297 42.059 -0.125 0.000 0.996 159 L HN 0.124 nan 8.230 nan 0.000 0.467 160 C N 0.745 119.796 119.300 -0.415 0.000 2.463 160 C HA 0.109 4.569 4.460 0.001 0.000 0.380 160 C C 1.595 176.443 174.990 -0.237 0.000 1.264 160 C CA -0.971 57.774 59.018 -0.455 0.000 2.161 160 C CB 0.969 28.386 27.740 -0.538 0.000 2.515 160 C HN 0.400 nan 8.230 nan 0.000 0.565 161 D N 0.912 121.205 120.400 -0.178 0.000 2.234 161 D HA 0.040 4.681 4.640 0.001 0.000 0.205 161 D C 0.061 176.294 176.300 -0.112 0.000 0.962 161 D CA 1.299 55.232 54.000 -0.113 0.000 0.855 161 D CB 0.310 41.065 40.800 -0.075 0.000 0.951 161 D HN 0.474 nan 8.370 nan 0.000 0.500 162 L N 0.680 121.821 121.223 -0.136 0.000 2.464 162 L HA 0.417 4.757 4.340 0.001 0.000 0.266 162 L C -1.319 175.446 176.870 -0.174 0.000 0.965 162 L CA -0.838 53.923 54.840 -0.132 0.000 0.833 162 L CB 2.912 44.909 42.059 -0.104 0.000 1.296 162 L HN -0.191 nan 8.230 nan 0.000 0.405 163 L N 4.112 125.229 121.223 -0.176 0.000 2.439 163 L HA 0.598 4.938 4.340 0.001 0.000 0.270 163 L C -1.465 175.277 176.870 -0.214 0.000 0.972 163 L CA -0.074 54.648 54.840 -0.197 0.000 0.836 163 L CB 1.846 43.809 42.059 -0.160 0.000 1.255 163 L HN 0.437 nan 8.230 nan 0.000 0.404 164 L N 4.795 125.830 121.223 -0.313 0.000 2.272 164 L HA 0.530 4.870 4.340 0.001 0.000 0.289 164 L C -0.356 176.409 176.870 -0.175 0.000 1.032 164 L CA -0.380 54.264 54.840 -0.327 0.000 0.810 164 L CB 1.435 43.107 42.059 -0.646 0.000 1.205 164 L HN 0.588 nan 8.230 nan 0.000 0.422 165 E N 3.371 123.517 120.200 -0.090 0.000 2.149 165 E HA 0.277 4.627 4.350 0.001 0.000 0.255 165 E C -0.923 175.681 176.600 0.006 0.000 0.888 165 E CA -0.633 55.758 56.400 -0.014 0.000 0.742 165 E CB 2.191 31.878 29.700 -0.022 0.000 1.164 165 E HN 0.248 nan 8.360 nan 0.000 0.422 166 V N 5.208 125.153 119.914 0.051 0.000 2.529 166 V HA 0.046 4.166 4.120 0.001 0.000 0.292 166 V C -1.587 174.509 176.094 0.004 0.000 1.028 166 V CA -1.075 61.239 62.300 0.024 0.000 1.074 166 V CB 0.311 32.133 31.823 -0.000 0.000 0.958 166 V HN 0.601 nan 8.190 nan 0.000 0.481 167 P HA 0.116 nan 4.420 nan 0.000 0.231 167 P C -0.218 177.078 177.300 -0.008 0.000 1.756 167 P CA 0.532 63.629 63.100 -0.005 0.000 0.990 167 P CB 0.425 32.122 31.700 -0.006 0.000 1.973 168 S N 0.011 115.706 115.700 -0.009 0.000 2.625 168 S HA 0.679 5.149 4.470 0.001 0.000 0.271 168 S C 0.090 174.687 174.600 -0.004 0.000 1.161 168 S CA -0.105 58.089 58.200 -0.011 0.000 0.820 168 S CB 1.230 64.416 63.200 -0.023 0.000 1.137 168 S HN 0.062 nan 8.310 nan 0.000 0.470 169 A N 1.010 123.829 122.820 -0.001 0.000 2.456 169 A HA 0.394 4.715 4.320 0.001 0.000 0.237 169 A C -0.084 177.505 177.584 0.008 0.000 1.217 169 A CA 0.074 52.115 52.037 0.008 0.000 0.962 169 A CB -0.038 18.969 19.000 0.011 0.000 1.079 169 A HN 0.655 nan 8.150 nan 0.000 0.536 170 D N 0.146 120.546 120.400 0.001 0.000 2.313 170 D HA 0.283 4.923 4.640 0.001 0.000 0.239 170 D C 1.429 177.726 176.300 -0.004 0.000 1.142 170 D CA 0.754 54.757 54.000 0.004 0.000 0.847 170 D CB 1.410 42.212 40.800 0.003 0.000 1.082 170 D HN 0.111 nan 8.370 nan 0.000 0.480 171 T N 3.297 117.855 114.554 0.007 0.000 2.699 171 T HA -0.104 4.246 4.350 0.001 0.000 0.268 171 T C -1.040 173.652 174.700 -0.013 0.000 1.036 171 T CA 1.473 63.574 62.100 0.003 0.000 1.147 171 T CB -0.535 68.349 68.868 0.026 0.000 0.862 171 T HN 0.308 nan 8.240 nan 0.000 0.446 172 P HA -0.060 nan 4.420 nan 0.000 0.215 172 P C 1.653 178.934 177.300 -0.031 0.000 1.157 172 P CA 1.346 64.443 63.100 -0.006 0.000 0.868 172 P CB -0.088 31.620 31.700 0.013 0.000 0.788 173 K N -0.549 119.830 120.400 -0.035 0.000 2.097 173 K HA -0.017 4.303 4.320 0.001 0.000 0.205 173 K C 2.180 178.731 176.600 -0.083 0.000 1.050 173 K CA 1.062 57.321 56.287 -0.047 0.000 0.938 173 K CB -1.046 31.432 32.500 -0.036 0.000 0.718 173 K HN 0.271 nan 8.250 nan 0.000 0.442 174 I N 1.332 121.833 120.570 -0.114 0.000 2.315 174 I HA -0.296 3.874 4.170 0.001 0.000 0.248 174 I C 2.440 178.312 176.117 -0.409 0.000 1.117 174 I CA 1.231 62.388 61.300 -0.239 0.000 1.404 174 I CB -0.256 37.620 38.000 -0.208 0.000 1.071 174 I HN 0.208 nan 8.210 nan 0.000 0.419 175 Q N 0.680 120.343 119.800 -0.228 0.000 2.046 175 Q HA -0.228 4.112 4.340 0.001 0.000 0.200 175 Q C 2.100 178.054 176.000 -0.076 0.000 0.975 175 Q CA 1.539 57.256 55.803 -0.142 0.000 0.836 175 Q CB -0.158 28.552 28.738 -0.047 0.000 0.896 175 Q HN 0.503 nan 8.270 nan 0.000 0.428 176 E N 0.198 120.361 120.200 -0.062 0.000 2.114 176 E HA -0.222 4.128 4.350 0.001 0.000 0.199 176 E C 2.038 178.632 176.600 -0.011 0.000 1.008 176 E CA 1.129 57.511 56.400 -0.031 0.000 0.810 176 E CB -0.347 29.340 29.700 -0.022 0.000 0.739 176 E HN 0.507 nan 8.360 nan 0.000 0.456 177 G N 0.088 108.871 108.800 -0.028 0.000 2.418 177 G HA2 -0.278 3.683 3.960 0.001 0.000 0.217 177 G HA3 -0.278 3.683 3.960 0.001 0.000 0.217 177 G C 1.081 176.078 174.900 0.163 0.000 1.158 177 G CA 1.083 46.202 45.100 0.031 0.000 0.771 177 G HN 0.361 nan 8.290 nan 0.000 0.545 178 H N -0.836 118.314 119.070 0.133 0.000 2.353 178 H HA -0.045 4.511 4.556 0.001 0.000 0.300 178 H C 2.475 177.878 175.328 0.126 0.000 1.090 178 H CA 0.814 57.026 56.048 0.274 0.000 1.327 178 H CB 0.069 30.035 29.762 0.340 0.000 1.383 178 H HN 0.285 nan 8.280 nan 0.000 0.508 179 L N 0.686 121.950 121.223 0.068 0.000 2.017 179 L HA -0.149 4.192 4.340 0.001 0.000 0.208 179 L C 2.247 178.958 176.870 -0.263 0.000 1.073 179 L CA 1.160 55.858 54.840 -0.236 0.000 0.745 179 L CB -0.558 41.322 42.059 -0.297 0.000 0.894 179 L HN 0.045 nan 8.230 nan 0.000 0.432 180 V N -0.220 119.668 119.914 -0.043 0.000 2.287 180 V HA -0.328 3.792 4.120 0.001 0.000 0.248 180 V C 2.564 178.723 176.094 0.107 0.000 1.053 180 V CA 2.212 64.548 62.300 0.060 0.000 1.027 180 V CB -0.581 31.293 31.823 0.085 0.000 0.646 180 V HN 0.451 nan 8.190 nan 0.000 0.447 181 L N 0.036 121.345 121.223 0.142 0.000 2.156 181 L HA -0.016 4.324 4.340 0.001 0.000 0.208 181 L C 2.612 179.616 176.870 0.223 0.000 1.095 181 L CA 1.415 56.357 54.840 0.170 0.000 0.770 181 L CB -1.123 41.027 42.059 0.152 0.000 0.914 181 L HN 0.475 nan 8.230 nan 0.000 0.439 182 G N -0.906 108.035 108.800 0.234 0.000 2.421 182 G HA2 -0.252 3.708 3.960 0.001 0.000 0.216 182 G HA3 -0.252 3.708 3.960 0.001 0.000 0.216 182 G C 1.220 176.178 174.900 0.095 0.000 1.171 182 G CA 0.740 45.936 45.100 0.161 0.000 0.775 182 G HN 0.415 nan 8.290 nan 0.000 0.543 183 H N 0.270 119.364 119.070 0.040 0.000 2.289 183 H HA -0.116 4.440 4.556 0.000 0.000 0.294 183 H C 2.658 177.880 175.328 -0.175 0.000 1.095 183 H CA 1.295 57.314 56.048 -0.049 0.000 1.256 183 H CB -0.084 29.797 29.762 0.198 0.000 1.359 183 H HN 0.292 nan 8.280 nan 0.000 0.487 184 I N 0.085 120.736 120.570 0.135 0.000 2.163 184 I HA -0.278 3.893 4.170 0.001 0.000 0.243 184 I C 2.382 178.498 176.117 -0.000 0.000 1.085 184 I CA 0.941 62.283 61.300 0.070 0.000 1.347 184 I CB -0.294 37.761 38.000 0.091 0.000 1.044 184 I HN 0.119 nan 8.210 nan 0.000 0.408 185 V N 0.117 120.055 119.914 0.039 0.000 2.343 185 V HA -0.356 3.764 4.120 0.001 0.000 0.247 185 V C 2.632 178.708 176.094 -0.030 0.000 1.051 185 V CA 1.951 64.284 62.300 0.056 0.000 1.036 185 V CB -0.496 31.425 31.823 0.163 0.000 0.654 185 V HN 0.631 nan 8.190 nan 0.000 0.451 186 C N 0.628 119.840 119.300 -0.147 0.000 2.413 186 C HA -0.113 4.348 4.460 0.001 0.000 0.277 186 C C 3.009 177.689 174.990 -0.516 0.000 1.228 186 C CA 1.094 59.857 59.018 -0.425 0.000 1.731 186 C CB -1.538 25.823 27.740 -0.631 0.000 2.042 186 C HN 0.663 nan 8.230 nan 0.000 0.468 187 G N 0.181 108.637 108.800 -0.573 0.000 2.476 187 G HA2 -0.225 3.736 3.960 0.001 0.000 0.218 187 G HA3 -0.225 3.736 3.960 0.001 0.000 0.218 187 G C 1.584 176.499 174.900 0.025 0.000 1.164 187 G CA 1.185 46.212 45.100 -0.122 0.000 0.768 187 G HN 0.588 nan 8.290 nan 0.000 0.560 188 L N -0.010 121.209 121.223 -0.007 0.000 2.046 188 L HA -0.090 4.250 4.340 0.001 0.000 0.208 188 L C 3.031 179.925 176.870 0.040 0.000 1.077 188 L CA 0.539 55.405 54.840 0.043 0.000 0.747 188 L CB -0.460 41.615 42.059 0.026 0.000 0.896 188 L HN 0.123 nan 8.230 nan 0.000 0.432 189 V N -0.199 119.688 119.914 -0.046 0.000 2.307 189 V HA -0.284 3.836 4.120 0.001 0.000 0.245 189 V C 2.453 178.479 176.094 -0.113 0.000 1.045 189 V CA 1.934 64.179 62.300 -0.092 0.000 1.024 189 V CB -0.451 31.276 31.823 -0.160 0.000 0.651 189 V HN 0.498 nan 8.190 nan 0.000 0.449 190 E N -0.387 119.732 120.200 -0.135 0.000 2.086 190 E HA -0.334 4.016 4.350 0.001 0.000 0.200 190 E C 2.331 179.042 176.600 0.185 0.000 1.012 190 E CA 1.953 58.337 56.400 -0.027 0.000 0.812 190 E CB -0.284 29.377 29.700 -0.066 0.000 0.743 190 E HN 0.747 nan 8.360 nan 0.000 0.453 191 H N -0.369 118.801 119.070 0.167 0.000 2.363 191 H HA -0.055 4.501 4.556 0.001 0.000 0.301 191 H C 2.284 177.688 175.328 0.127 0.000 1.074 191 H CA 1.617 57.815 56.048 0.251 0.000 1.354 191 H CB -0.092 29.786 29.762 0.193 0.000 1.397 191 H HN 0.206 nan 8.280 nan 0.000 0.516 192 S N 0.007 115.771 115.700 0.107 0.000 2.370 192 S HA -0.098 4.373 4.470 0.001 0.000 0.226 192 S C 2.308 176.841 174.600 -0.112 0.000 1.033 192 S CA 1.408 59.612 58.200 0.007 0.000 1.011 192 S CB -0.284 62.926 63.200 0.018 0.000 0.852 192 S HN 0.449 nan 8.310 nan 0.000 0.457 193 I N -1.063 119.387 120.570 -0.200 0.000 2.480 193 I HA 0.085 4.255 4.170 0.001 0.000 0.251 193 I C 1.022 176.860 176.117 -0.464 0.000 1.124 193 I CA 0.969 62.007 61.300 -0.437 0.000 1.444 193 I CB -0.024 37.529 38.000 -0.745 0.000 1.098 193 I HN 0.294 nan 8.210 nan 0.000 0.428 194 F N 0.220 120.205 119.950 0.059 0.000 2.706 194 F HA 0.342 4.869 4.527 0.001 0.000 0.313 194 F C 1.523 177.393 175.800 0.116 0.000 1.096 194 F CA -0.627 57.457 58.000 0.141 0.000 1.219 194 F CB 0.193 39.342 39.000 0.249 0.000 1.051 194 F HN -0.106 nan 8.300 nan 0.000 0.568 195 G N 0.000 108.818 108.800 0.030 0.000 5.446 195 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 195 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 195 G CA 0.000 44.901 45.100 -0.331 0.000 0.502 195 G HN 0.000 nan 8.290 nan 0.000 0.925