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 3o1t_1_A DATA FIRST_RESID 13 DATA SEQUENCE EPLAAGAVIL RRFAFNAAEQ LIRDINDVAS QSPFRQMVTP GGYTMSVAMT DATA SEQUENCE NCGHLGWTTH RQGYLYSPID PQTNKPWPAM PQSFHNLCQR AATAAGYPDF DATA SEQUENCE QPDACLINRY APGAKLCLHQ DKDEPDLRAP IVSVSLGLPA IFQFGGLKRN DATA SEQUENCE DPLKRLLLEH GDVVVWGGES RLFYHGIQPL KAGFHPLTID CRYNLTFRQA DATA SEQUENCE GK 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 13 E HA 0.000 nan 4.350 nan 0.000 0.291 13 E C 0.000 176.612 176.600 0.020 0.000 1.382 13 E CA 0.000 56.411 56.400 0.018 0.000 0.976 13 E CB 0.000 29.713 29.700 0.022 0.000 0.812 14 P HA 0.110 nan 4.420 nan 0.000 0.272 14 P C 0.658 177.978 177.300 0.034 0.000 1.230 14 P CA -0.634 62.478 63.100 0.020 0.000 0.788 14 P CB 0.775 32.487 31.700 0.020 0.000 0.949 15 L N 0.506 121.740 121.223 0.018 0.000 2.012 15 L HA 0.048 4.413 4.340 0.042 0.000 0.210 15 L C 0.784 177.722 176.870 0.114 0.000 1.073 15 L CA 2.411 57.262 54.840 0.018 0.000 0.748 15 L CB -0.969 41.030 42.059 -0.100 0.000 0.891 15 L HN 0.790 nan 8.230 nan 0.000 0.431 16 A N -2.648 120.251 122.820 0.131 0.000 2.540 16 A HA 0.702 5.047 4.320 0.042 0.000 0.291 16 A C -0.843 176.830 177.584 0.147 0.000 1.083 16 A CA -0.414 51.761 52.037 0.231 0.000 0.650 16 A CB -0.281 19.011 19.000 0.486 0.000 1.292 16 A HN 0.460 nan 8.150 nan 0.000 0.435 17 A N -0.221 122.687 122.820 0.146 0.000 2.545 17 A HA 0.500 4.845 4.320 0.042 0.000 0.253 17 A C 1.667 179.284 177.584 0.054 0.000 1.074 17 A CA 1.288 53.374 52.037 0.081 0.000 0.760 17 A CB -1.139 17.909 19.000 0.081 0.000 1.005 17 A HN 2.858 nan 8.150 nan 0.000 0.506 18 G N 0.904 109.737 108.800 0.054 0.000 2.184 18 G HA2 0.158 4.143 3.960 0.042 0.000 0.264 18 G HA3 0.158 4.143 3.960 0.042 0.000 0.264 18 G C 0.391 175.395 174.900 0.174 0.000 0.975 18 G CA 0.595 45.761 45.100 0.109 0.000 0.642 18 G HN 2.283 nan 8.290 nan 0.000 0.536 19 A N -1.150 121.737 122.820 0.112 0.000 2.365 19 A HA 0.955 5.300 4.320 0.042 0.000 0.318 19 A C -0.513 177.080 177.584 0.016 0.000 1.091 19 A CA -0.045 52.042 52.037 0.084 0.000 0.763 19 A CB 2.672 21.699 19.000 0.045 0.000 1.248 19 A HN 1.664 nan 8.150 nan 0.000 0.442 20 V N 3.130 123.035 119.914 -0.016 0.000 2.932 20 V HA 0.614 4.759 4.120 0.042 0.000 0.307 20 V C -1.332 174.719 176.094 -0.072 0.000 1.147 20 V CA -0.615 61.661 62.300 -0.040 0.000 0.951 20 V CB 1.921 33.723 31.823 -0.035 0.000 1.031 20 V HN 0.959 nan 8.190 nan 0.000 0.426 21 I N 6.402 126.934 120.570 -0.063 0.000 2.336 21 I HA 0.523 4.718 4.170 0.042 0.000 0.292 21 I C -1.071 175.021 176.117 -0.041 0.000 0.991 21 I CA -0.629 60.632 61.300 -0.065 0.000 1.227 21 I CB 1.120 39.089 38.000 -0.051 0.000 1.366 21 I HN 0.613 nan 8.210 nan 0.000 0.466 22 L N 8.218 129.412 121.223 -0.049 0.000 2.321 22 L HA 0.487 4.852 4.340 0.042 0.000 0.272 22 L C 0.177 177.096 176.870 0.083 0.000 1.050 22 L CA -0.518 54.334 54.840 0.019 0.000 0.893 22 L CB 0.407 42.421 42.059 -0.075 0.000 1.272 22 L HN 0.558 nan 8.230 nan 0.000 0.435 23 R N 3.764 124.304 120.500 0.067 0.000 2.442 23 R HA 0.197 4.562 4.340 0.042 0.000 0.291 23 R C 0.290 176.641 176.300 0.085 0.000 1.069 23 R CA -0.495 55.640 56.100 0.058 0.000 1.022 23 R CB 0.422 30.740 30.300 0.031 0.000 0.976 23 R HN 0.441 nan 8.270 nan 0.000 0.443 24 R N 1.612 122.169 120.500 0.095 0.000 3.863 24 R HA -0.269 4.097 4.340 0.042 0.000 0.313 24 R C 0.753 177.142 176.300 0.148 0.000 1.202 24 R CA 0.917 57.092 56.100 0.126 0.000 0.852 24 R CB -2.568 27.747 30.300 0.024 0.000 1.292 24 R HN 0.728 nan 8.270 nan 0.000 0.519 25 F N 0.771 120.728 119.950 0.013 0.000 2.154 25 F HA -0.168 4.385 4.527 0.044 0.000 0.301 25 F C 2.049 177.857 175.800 0.014 0.000 1.087 25 F CA 2.268 60.270 58.000 0.003 0.000 1.274 25 F CB 0.071 39.056 39.000 -0.025 0.000 1.009 25 F HN 0.224 nan 8.300 nan 0.000 0.485 26 A N -1.364 121.565 122.820 0.182 0.000 2.423 26 A HA 0.100 4.445 4.320 0.042 0.000 0.246 26 A C 1.529 179.107 177.584 -0.010 0.000 1.278 26 A CA -0.345 51.734 52.037 0.069 0.000 0.903 26 A CB -1.385 17.646 19.000 0.052 0.000 0.997 26 A HN 0.498 nan 8.150 nan 0.000 0.510 27 F N 1.436 121.330 119.950 -0.093 0.000 2.095 27 F HA -0.253 4.298 4.527 0.041 0.000 0.298 27 F C 1.903 177.696 175.800 -0.011 0.000 1.104 27 F CA 2.479 60.443 58.000 -0.061 0.000 1.232 27 F CB -0.248 38.754 39.000 0.002 0.000 0.987 27 F HN 0.396 nan 8.300 nan 0.000 0.475 28 N N -0.304 118.490 118.700 0.156 0.000 2.244 28 N HA -0.101 4.664 4.740 0.042 0.000 0.183 28 N C 1.657 177.157 175.510 -0.016 0.000 1.016 28 N CA 0.726 53.821 53.050 0.075 0.000 0.866 28 N CB -0.271 38.251 38.487 0.059 0.000 0.980 28 N HN 0.345 nan 8.380 nan 0.000 0.430 29 A N 0.678 123.478 122.820 -0.033 0.000 2.208 29 A HA 0.327 4.672 4.320 0.042 0.000 0.209 29 A C 2.167 179.732 177.584 -0.031 0.000 1.161 29 A CA 0.611 52.636 52.037 -0.021 0.000 0.782 29 A CB -0.236 18.761 19.000 -0.005 0.000 0.816 29 A HN 0.294 nan 8.150 nan 0.000 0.477 30 A N 0.638 123.404 122.820 -0.090 0.000 1.908 30 A HA -0.199 4.146 4.320 0.042 0.000 0.218 30 A C 1.871 179.457 177.584 0.004 0.000 1.181 30 A CA 1.650 53.633 52.037 -0.090 0.000 0.627 30 A CB -0.480 18.386 19.000 -0.222 0.000 0.818 30 A HN 0.616 nan 8.150 nan 0.000 0.445 31 E N -1.043 119.157 120.200 0.001 0.000 2.085 31 E HA -0.276 4.099 4.350 0.042 0.000 0.194 31 E C 2.247 178.871 176.600 0.039 0.000 0.994 31 E CA 1.469 57.885 56.400 0.026 0.000 0.801 31 E CB -0.156 29.549 29.700 0.009 0.000 0.743 31 E HN 0.686 nan 8.360 nan 0.000 0.453 32 Q N 1.152 120.975 119.800 0.038 0.000 2.079 32 Q HA -0.105 4.261 4.340 0.042 0.000 0.200 32 Q C 2.076 178.141 176.000 0.108 0.000 0.974 32 Q CA 1.181 57.020 55.803 0.061 0.000 0.840 32 Q CB -0.219 28.553 28.738 0.058 0.000 0.898 32 Q HN 0.278 nan 8.270 nan 0.000 0.430 33 L N -0.322 120.966 121.223 0.109 0.000 2.042 33 L HA -0.201 4.164 4.340 0.042 0.000 0.210 33 L C 2.336 179.303 176.870 0.161 0.000 1.076 33 L CA 1.256 56.197 54.840 0.169 0.000 0.749 33 L CB -0.519 41.539 42.059 -0.002 0.000 0.893 33 L HN 0.285 nan 8.230 nan 0.000 0.432 34 I N -0.741 119.869 120.570 0.067 0.000 2.315 34 I HA -0.252 3.943 4.170 0.042 0.000 0.248 34 I C 2.754 178.891 176.117 0.032 0.000 1.117 34 I CA 1.068 62.379 61.300 0.018 0.000 1.404 34 I CB -0.304 37.727 38.000 0.052 0.000 1.071 34 I HN 0.182 nan 8.210 nan 0.000 0.419 35 R N 0.633 121.166 120.500 0.055 0.000 2.091 35 R HA -0.178 4.187 4.340 0.042 0.000 0.238 35 R C 1.795 178.116 176.300 0.035 0.000 1.136 35 R CA 1.619 57.745 56.100 0.042 0.000 0.959 35 R CB -0.348 29.975 30.300 0.038 0.000 0.856 35 R HN 0.378 nan 8.270 nan 0.000 0.437 36 D N 0.476 120.920 120.400 0.073 0.000 2.183 36 D HA -0.064 4.602 4.640 0.042 0.000 0.203 36 D C 1.921 178.211 176.300 -0.017 0.000 0.969 36 D CA 0.807 54.808 54.000 0.001 0.000 0.842 36 D CB -0.076 40.710 40.800 -0.024 0.000 0.957 36 D HN 0.200 nan 8.370 nan 0.000 0.484 37 I N 1.401 122.060 120.570 0.148 0.000 2.151 37 I HA -0.306 3.889 4.170 0.042 0.000 0.243 37 I C 1.964 178.076 176.117 -0.009 0.000 1.080 37 I CA 0.933 62.281 61.300 0.080 0.000 1.339 37 I CB -0.221 37.711 38.000 -0.113 0.000 1.039 37 I HN -0.035 nan 8.210 nan 0.000 0.409 38 N N 0.568 119.269 118.700 0.001 0.000 2.166 38 N HA -0.218 4.547 4.740 0.042 0.000 0.186 38 N C 1.527 177.036 175.510 -0.000 0.000 1.019 38 N CA 1.561 54.631 53.050 0.033 0.000 0.856 38 N CB -0.516 37.999 38.487 0.047 0.000 0.993 38 N HN 0.391 nan 8.380 nan 0.000 0.426 39 D N 0.458 120.840 120.400 -0.030 0.000 2.097 39 D HA -0.064 4.601 4.640 0.042 0.000 0.197 39 D C 1.902 178.154 176.300 -0.079 0.000 0.984 39 D CA 0.551 54.520 54.000 -0.052 0.000 0.826 39 D CB 0.049 40.806 40.800 -0.071 0.000 0.973 39 D HN -0.074 nan 8.370 nan 0.000 0.460 40 V N 0.808 120.650 119.914 -0.120 0.000 2.287 40 V HA -0.231 3.914 4.120 0.042 0.000 0.248 40 V C 2.520 178.541 176.094 -0.122 0.000 1.053 40 V CA 1.923 64.143 62.300 -0.134 0.000 1.027 40 V CB -0.955 30.762 31.823 -0.176 0.000 0.646 40 V HN 0.348 nan 8.190 nan 0.000 0.447 41 A N 0.431 123.157 122.820 -0.156 0.000 2.121 41 A HA -0.137 4.208 4.320 0.042 0.000 0.218 41 A C 2.429 179.977 177.584 -0.059 0.000 1.154 41 A CA 1.652 53.572 52.037 -0.195 0.000 0.679 41 A CB -0.571 18.294 19.000 -0.225 0.000 0.795 41 A HN 0.700 nan 8.150 nan 0.000 0.458 42 S N -1.050 114.632 115.700 -0.031 0.000 2.481 42 S HA -0.124 4.371 4.470 0.042 0.000 0.231 42 S C 1.673 176.261 174.600 -0.020 0.000 0.996 42 S CA 1.230 59.425 58.200 -0.008 0.000 0.942 42 S CB -0.154 63.043 63.200 -0.005 0.000 0.768 42 S HN 0.711 nan 8.310 nan 0.000 0.520 43 Q N 0.300 120.078 119.800 -0.036 0.000 2.481 43 Q HA 0.332 4.697 4.340 0.042 0.000 0.219 43 Q C 0.055 176.032 176.000 -0.039 0.000 0.920 43 Q CA 0.354 56.135 55.803 -0.037 0.000 0.915 43 Q CB 0.458 29.172 28.738 -0.039 0.000 1.057 43 Q HN 0.360 nan 8.270 nan 0.000 0.581 44 S N 2.333 118.018 115.700 -0.024 0.000 2.577 44 S HA 0.375 4.870 4.470 0.042 0.000 0.294 44 S C -2.530 172.053 174.600 -0.028 0.000 1.161 44 S CA -1.131 57.073 58.200 0.006 0.000 1.143 44 S CB 1.159 64.457 63.200 0.164 0.000 0.991 44 S HN -0.006 nan 8.310 nan 0.000 0.475 45 P HA 0.130 nan 4.420 nan 0.000 0.269 45 P C -0.340 176.963 177.300 0.004 0.000 1.215 45 P CA -0.308 62.791 63.100 -0.002 0.000 0.780 45 P CB 0.277 32.010 31.700 0.056 0.000 0.898 46 F N 2.142 122.153 119.950 0.101 0.000 2.607 46 F HA 0.106 4.657 4.527 0.041 0.000 0.374 46 F C 1.710 177.561 175.800 0.085 0.000 1.104 46 F CA 0.759 58.819 58.000 0.101 0.000 1.296 46 F CB 0.351 39.411 39.000 0.099 0.000 1.085 46 F HN 0.208 nan 8.300 nan 0.000 0.584 47 R N 3.514 124.181 120.500 0.279 0.000 2.698 47 R HA 0.335 4.700 4.340 0.042 0.000 0.275 47 R C -1.755 174.643 176.300 0.163 0.000 1.001 47 R CA -0.994 55.216 56.100 0.183 0.000 0.896 47 R CB 1.045 31.426 30.300 0.135 0.000 1.218 47 R HN 0.680 nan 8.270 nan 0.000 0.462 48 Q N 3.068 122.938 119.800 0.116 0.000 2.361 48 Q HA 0.307 4.672 4.340 0.042 0.000 0.250 48 Q C -0.131 175.926 176.000 0.095 0.000 1.023 48 Q CA -0.069 55.789 55.803 0.093 0.000 0.915 48 Q CB 1.235 30.012 28.738 0.066 0.000 1.238 48 Q HN 0.438 nan 8.270 nan 0.000 0.451 49 M N 1.585 121.250 119.600 0.108 0.000 2.240 49 M HA 0.182 4.688 4.480 0.042 0.000 0.333 49 M C -0.284 176.075 176.300 0.098 0.000 1.110 49 M CA -0.306 55.051 55.300 0.096 0.000 1.173 49 M CB 0.830 33.486 32.600 0.094 0.000 1.458 49 M HN 0.242 nan 8.290 nan 0.000 0.458 50 V N 1.547 121.509 119.914 0.081 0.000 2.394 50 V HA 0.242 4.387 4.120 0.042 0.000 0.282 50 V C 0.503 176.661 176.094 0.107 0.000 1.031 50 V CA -0.828 61.523 62.300 0.085 0.000 0.881 50 V CB 1.157 33.009 31.823 0.048 0.000 0.982 50 V HN 0.988 nan 8.190 nan 0.000 0.451 51 T N 3.377 118.024 114.554 0.154 0.000 2.802 51 T HA 0.159 4.534 4.350 0.042 0.000 0.305 51 T C -1.602 173.166 174.700 0.113 0.000 1.053 51 T CA -1.120 61.101 62.100 0.202 0.000 1.058 51 T CB 0.690 69.714 68.868 0.260 0.000 0.988 51 T HN 0.442 nan 8.240 nan 0.000 0.539 52 P HA -0.026 nan 4.420 nan 0.000 0.216 52 P C 1.671 178.964 177.300 -0.012 0.000 1.150 52 P CA 1.395 64.494 63.100 -0.001 0.000 0.843 52 P CB -0.410 31.254 31.700 -0.061 0.000 0.787 53 G N -2.034 106.784 108.800 0.031 0.000 2.744 53 G HA2 0.191 4.176 3.960 0.042 0.000 0.211 53 G HA3 0.191 4.176 3.960 0.042 0.000 0.211 53 G C 1.045 175.864 174.900 -0.134 0.000 1.143 53 G CA 0.568 45.670 45.100 0.004 0.000 0.788 53 G HN 0.457 nan 8.290 nan 0.000 0.534 54 G N -1.857 106.871 108.800 -0.120 0.000 2.148 54 G HA2 -0.222 3.763 3.960 0.042 0.000 0.203 54 G HA3 -0.222 3.763 3.960 0.042 0.000 0.203 54 G C -0.057 174.661 174.900 -0.302 0.000 0.993 54 G CA -0.238 44.727 45.100 -0.224 0.000 0.661 54 G HN 0.410 nan 8.290 nan 0.000 0.518 55 Y N 0.968 121.295 120.300 0.045 0.000 2.361 55 Y HA 0.578 5.153 4.550 0.041 0.000 0.332 55 Y C 1.004 176.936 175.900 0.054 0.000 1.101 55 Y CA -0.401 57.727 58.100 0.047 0.000 1.137 55 Y CB 1.706 40.196 38.460 0.050 0.000 1.207 55 Y HN 0.032 nan 8.280 nan 0.000 0.463 56 T N 5.138 119.819 114.554 0.213 0.000 2.749 56 T HA 0.271 4.647 4.350 0.042 0.000 0.295 56 T C 0.199 174.977 174.700 0.128 0.000 0.936 56 T CA -0.576 61.607 62.100 0.138 0.000 1.060 56 T CB 0.042 68.969 68.868 0.099 0.000 0.904 56 T HN 0.444 nan 8.240 nan 0.000 0.500 57 M N 2.331 121.999 119.600 0.114 0.000 2.252 57 M HA 0.044 4.549 4.480 0.042 0.000 0.333 57 M C 1.825 178.152 176.300 0.046 0.000 1.111 57 M CA -0.115 55.235 55.300 0.083 0.000 1.140 57 M CB 0.545 33.196 32.600 0.085 0.000 1.538 57 M HN 0.792 nan 8.290 nan 0.000 0.448 58 S N 0.633 116.346 115.700 0.022 0.000 2.446 58 S HA 0.070 4.565 4.470 0.042 0.000 0.225 58 S C 0.578 175.144 174.600 -0.057 0.000 1.016 58 S CA -0.208 57.992 58.200 0.001 0.000 0.943 58 S CB -0.145 63.065 63.200 0.016 0.000 0.786 58 S HN 0.523 nan 8.310 nan 0.000 0.508 59 V N 2.638 122.484 119.914 -0.113 0.000 2.530 59 V HA 0.635 4.780 4.120 0.042 0.000 0.282 59 V C 0.617 176.634 176.094 -0.129 0.000 1.048 59 V CA -0.418 61.720 62.300 -0.269 0.000 0.997 59 V CB 0.602 32.163 31.823 -0.437 0.000 0.987 59 V HN 0.594 nan 8.190 nan 0.000 0.477 60 A N 7.003 129.743 122.820 -0.133 0.000 2.327 60 A HA 0.861 5.206 4.320 0.042 0.000 0.283 60 A C -0.307 177.402 177.584 0.207 0.000 1.127 60 A CA -0.417 51.641 52.037 0.035 0.000 0.810 60 A CB 0.533 19.529 19.000 -0.005 0.000 1.066 60 A HN 0.836 nan 8.150 nan 0.000 0.492 61 M N 0.845 120.655 119.600 0.350 0.000 2.593 61 M HA 0.599 5.104 4.480 0.042 0.000 0.290 61 M C -0.221 176.226 176.300 0.244 0.000 1.244 61 M CA -0.332 55.175 55.300 0.345 0.000 0.857 61 M CB 2.799 35.517 32.600 0.196 0.000 1.738 61 M HN 0.802 nan 8.290 nan 0.000 0.461 62 T N 0.047 114.625 114.554 0.041 0.000 2.731 62 T HA 0.575 4.950 4.350 0.042 0.000 0.300 62 T C -1.946 172.618 174.700 -0.226 0.000 1.283 62 T CA -0.752 61.292 62.100 -0.094 0.000 1.005 62 T CB 1.756 70.443 68.868 -0.302 0.000 1.420 62 T HN 0.779 nan 8.240 nan 0.000 0.503 63 N N -0.335 118.149 118.700 -0.361 0.000 2.416 63 N HA 0.676 5.442 4.740 0.042 0.000 0.276 63 N C -1.131 174.249 175.510 -0.217 0.000 1.261 63 N CA -0.460 52.281 53.050 -0.516 0.000 0.790 63 N CB 1.976 39.690 38.487 -1.288 0.000 1.554 63 N HN 0.976 nan 8.380 nan 0.000 0.481 64 C N -1.676 117.518 119.300 -0.176 0.000 3.154 64 C HA 0.997 5.482 4.460 0.042 0.000 0.312 64 C C 0.663 175.609 174.990 -0.073 0.000 1.349 64 C CA -0.170 58.810 59.018 -0.063 0.000 1.518 64 C CB 0.805 28.479 27.740 -0.111 0.000 1.934 64 C HN 1.022 nan 8.230 nan 0.000 0.462 65 G N 0.013 108.778 108.800 -0.059 0.000 2.631 65 G HA2 0.002 3.987 3.960 0.042 0.000 0.504 65 G HA3 0.002 3.987 3.960 0.042 0.000 0.504 65 G C -0.029 174.837 174.900 -0.057 0.000 1.306 65 G CA 0.296 45.331 45.100 -0.108 0.000 0.897 65 G HN 1.140 nan 8.290 nan 0.000 0.520 66 H N -0.590 118.524 119.070 0.074 0.000 2.428 66 H HA 0.148 4.729 4.556 0.041 0.000 0.296 66 H C 1.328 176.750 175.328 0.157 0.000 1.062 66 H CA 1.696 57.804 56.048 0.100 0.000 1.350 66 H CB 0.058 29.854 29.762 0.055 0.000 1.403 66 H HN 0.317 nan 8.280 nan 0.000 0.533 67 L N -0.120 121.229 121.223 0.210 0.000 2.386 67 L HA 0.571 4.936 4.340 0.042 0.000 0.271 67 L C 0.356 177.225 176.870 -0.001 0.000 0.993 67 L CA -0.904 54.053 54.840 0.196 0.000 0.819 67 L CB 2.609 44.772 42.059 0.173 0.000 1.294 67 L HN 0.006 nan 8.230 nan 0.000 0.414 68 G N 0.466 109.181 108.800 -0.140 0.000 2.566 68 G HA2 0.391 4.376 3.960 0.042 0.000 0.311 68 G HA3 0.391 4.376 3.960 0.042 0.000 0.311 68 G C -2.135 172.674 174.900 -0.152 0.000 1.322 68 G CA -0.461 44.238 45.100 -0.669 0.000 0.969 68 G HN 0.570 nan 8.290 nan 0.000 0.490 69 W N 2.125 123.220 121.300 -0.341 0.000 2.238 69 W HA 0.582 5.265 4.660 0.038 0.000 0.321 69 W C 0.235 176.573 176.519 -0.301 0.000 1.293 69 W CA 0.322 57.364 57.345 -0.505 0.000 1.204 69 W CB 1.447 30.604 29.460 -0.505 0.000 1.167 69 W HN 0.588 nan 8.180 nan 0.000 0.553 70 T N 3.780 117.753 114.554 -0.968 0.000 2.821 70 T HA 0.433 4.808 4.350 0.042 0.000 0.306 70 T C -0.298 173.788 174.700 -1.023 0.000 1.313 70 T CA -0.395 61.237 62.100 -0.779 0.000 1.012 70 T CB 0.707 69.472 68.868 -0.171 0.000 1.298 70 T HN 0.459 nan 8.240 nan 0.000 0.502 71 T N 0.890 115.071 114.554 -0.622 0.000 2.902 71 T HA 0.809 5.184 4.350 0.042 0.000 0.280 71 T C -0.375 174.331 174.700 0.009 0.000 0.992 71 T CA -0.370 61.590 62.100 -0.233 0.000 1.015 71 T CB 1.104 69.947 68.868 -0.042 0.000 1.044 71 T HN 0.965 nan 8.240 nan 0.000 0.520 72 H N -0.713 118.313 119.070 -0.073 0.000 2.918 72 H HA 0.482 5.062 4.556 0.040 0.000 0.303 72 H C 0.750 176.053 175.328 -0.041 0.000 1.380 72 H CA -1.281 54.734 56.048 -0.055 0.000 1.134 72 H CB 0.522 30.249 29.762 -0.058 0.000 1.842 72 H HN 0.556 nan 8.280 nan 0.000 0.533 73 R N -0.664 119.709 120.500 -0.211 0.000 2.117 73 R HA -0.144 4.221 4.340 0.042 0.000 0.243 73 R C 0.915 177.004 176.300 -0.350 0.000 1.143 73 R CA 2.222 58.182 56.100 -0.232 0.000 0.968 73 R CB -0.105 30.082 30.300 -0.188 0.000 0.863 73 R HN 0.523 nan 8.270 nan 0.000 0.444 74 Q N -1.134 118.214 119.800 -0.754 0.000 2.360 74 Q HA 0.220 4.585 4.340 0.042 0.000 0.202 74 Q C 0.497 176.315 176.000 -0.304 0.000 0.915 74 Q CA 0.530 56.013 55.803 -0.533 0.000 0.943 74 Q CB 1.563 29.984 28.738 -0.528 0.000 1.064 74 Q HN 0.453 nan 8.270 nan 0.000 0.511 75 G N -1.465 107.214 108.800 -0.202 0.000 2.347 75 G HA2 0.039 4.024 3.960 0.042 0.000 0.224 75 G HA3 0.039 4.024 3.960 0.042 0.000 0.224 75 G C -1.814 173.183 174.900 0.161 0.000 1.318 75 G CA -1.006 44.059 45.100 -0.057 0.000 1.016 75 G HN -0.078 nan 8.290 nan 0.000 0.469 76 Y N 0.170 120.508 120.300 0.064 0.000 2.528 76 Y HA 0.861 5.435 4.550 0.039 0.000 0.335 76 Y C 0.660 176.381 175.900 -0.298 0.000 1.093 76 Y CA -1.130 56.837 58.100 -0.223 0.000 1.134 76 Y CB 1.612 40.009 38.460 -0.106 0.000 1.253 76 Y HN 0.858 nan 8.280 nan 0.000 0.478 77 L N -0.969 120.019 121.223 -0.393 0.000 2.556 77 L HA 0.629 4.994 4.340 0.042 0.000 0.257 77 L C -2.150 174.495 176.870 -0.375 0.000 0.955 77 L CA -1.231 53.430 54.840 -0.298 0.000 0.850 77 L CB 1.988 43.838 42.059 -0.348 0.000 1.398 77 L HN 0.419 nan 8.230 nan 0.000 0.412 78 Y N 0.878 121.177 120.300 -0.001 0.000 2.341 78 Y HA 0.628 5.201 4.550 0.038 0.000 0.340 78 Y C 0.598 176.536 175.900 0.064 0.000 0.997 78 Y CA 0.228 58.360 58.100 0.053 0.000 1.149 78 Y CB 1.938 40.458 38.460 0.101 0.000 1.171 78 Y HN 0.732 nan 8.280 nan 0.000 0.494 79 S N 4.843 120.697 115.700 0.256 0.000 2.513 79 S HA 0.406 4.901 4.470 0.042 0.000 0.299 79 S C -1.996 172.849 174.600 0.409 0.000 1.087 79 S CA -2.051 56.302 58.200 0.255 0.000 1.012 79 S CB 1.419 64.725 63.200 0.176 0.000 1.044 79 S HN 0.423 nan 8.310 nan 0.000 0.485 80 P HA 0.139 nan 4.420 nan 0.000 0.233 80 P C -0.145 177.247 177.300 0.154 0.000 1.167 80 P CA 0.487 63.749 63.100 0.270 0.000 0.770 80 P CB 0.048 31.837 31.700 0.148 0.000 0.837 81 I N 0.614 121.186 120.570 0.004 0.000 2.509 81 I HA 0.241 4.436 4.170 0.042 0.000 0.293 81 I C 0.118 175.870 176.117 -0.607 0.000 1.020 81 I CA -1.475 59.650 61.300 -0.292 0.000 1.088 81 I CB 1.639 39.539 38.000 -0.165 0.000 1.267 81 I HN -0.194 nan 8.210 nan 0.000 0.430 82 D N 8.846 128.543 120.400 -1.172 0.000 2.358 82 D HA 0.145 4.810 4.640 0.042 0.000 0.258 82 D C -1.603 174.364 176.300 -0.555 0.000 1.223 82 D CA -1.766 51.391 54.000 -1.406 0.000 0.886 82 D CB 1.584 41.453 40.800 -1.552 0.000 1.120 82 D HN 0.223 nan 8.370 nan 0.000 0.482 83 P HA -0.130 nan 4.420 nan 0.000 0.226 83 P C 1.118 178.342 177.300 -0.126 0.000 1.153 83 P CA 0.802 63.811 63.100 -0.150 0.000 0.777 83 P CB 0.417 32.079 31.700 -0.062 0.000 0.794 84 Q N 0.558 120.271 119.800 -0.146 0.000 2.163 84 Q HA -0.060 4.305 4.340 0.042 0.000 0.198 84 Q C 1.911 177.843 176.000 -0.114 0.000 0.954 84 Q CA 1.986 57.733 55.803 -0.093 0.000 0.851 84 Q CB -0.183 28.525 28.738 -0.050 0.000 0.928 84 Q HN 0.247 nan 8.270 nan 0.000 0.459 85 T N -3.639 110.806 114.554 -0.182 0.000 3.037 85 T HA 0.163 4.539 4.350 0.042 0.000 0.251 85 T C 0.336 174.940 174.700 -0.160 0.000 1.079 85 T CA 0.555 62.560 62.100 -0.160 0.000 1.067 85 T CB -0.109 68.647 68.868 -0.187 0.000 0.948 85 T HN 0.542 nan 8.240 nan 0.000 0.496 86 N N 0.498 119.080 118.700 -0.197 0.000 2.753 86 N HA -0.147 4.618 4.740 0.042 0.000 0.251 86 N C -0.649 174.759 175.510 -0.171 0.000 1.097 86 N CA 0.886 53.836 53.050 -0.166 0.000 0.786 86 N CB -1.083 37.340 38.487 -0.106 0.000 1.137 86 N HN 0.567 nan 8.380 nan 0.000 0.566 87 K N -0.217 120.047 120.400 -0.227 0.000 2.295 87 K HA 0.518 4.863 4.320 0.042 0.000 0.239 87 K C -2.663 173.769 176.600 -0.280 0.000 0.991 87 K CA -2.142 54.027 56.287 -0.197 0.000 0.845 87 K CB 1.390 33.797 32.500 -0.155 0.000 1.197 87 K HN -0.236 nan 8.250 nan 0.000 0.441 88 P HA -0.088 nan 4.420 nan 0.000 0.266 88 P C -0.911 176.279 177.300 -0.184 0.000 1.193 88 P CA 0.106 63.114 63.100 -0.153 0.000 0.770 88 P CB 0.270 31.956 31.700 -0.023 0.000 0.836 89 W N 3.105 124.394 121.300 -0.020 0.000 2.148 89 W HA 0.161 4.847 4.660 0.043 0.000 0.347 89 W C -1.662 174.817 176.519 -0.066 0.000 1.288 89 W CA -1.249 56.072 57.345 -0.042 0.000 1.252 89 W CB -1.402 28.042 29.460 -0.027 0.000 1.156 89 W HN 0.358 nan 8.180 nan 0.000 0.580 90 P HA 0.079 nan 4.420 nan 0.000 0.267 90 P C -0.327 176.964 177.300 -0.014 0.000 1.200 90 P CA -0.092 63.025 63.100 0.027 0.000 0.772 90 P CB 0.337 32.025 31.700 -0.021 0.000 0.855 91 A N 3.648 126.427 122.820 -0.068 0.000 2.555 91 A HA 0.035 4.380 4.320 0.042 0.000 0.233 91 A C 0.560 178.052 177.584 -0.153 0.000 1.060 91 A CA -0.037 51.925 52.037 -0.126 0.000 0.759 91 A CB -0.543 18.385 19.000 -0.120 0.000 0.995 91 A HN 0.657 nan 8.150 nan 0.000 0.506 92 M N 3.152 122.659 119.600 -0.154 0.000 2.268 92 M HA 0.173 4.678 4.480 0.042 0.000 0.349 92 M C -2.093 174.120 176.300 -0.144 0.000 1.485 92 M CA -1.404 53.831 55.300 -0.109 0.000 1.094 92 M CB 0.154 32.777 32.600 0.039 0.000 1.843 92 M HN 0.359 nan 8.290 nan 0.000 0.460 93 P HA -0.059 nan 4.420 nan 0.000 0.266 93 P C 0.079 177.362 177.300 -0.028 0.000 1.195 93 P CA -0.091 62.851 63.100 -0.264 0.000 0.768 93 P CB 0.482 31.832 31.700 -0.583 0.000 0.838 94 Q N 2.609 122.404 119.800 -0.009 0.000 2.152 94 Q HA -0.206 4.159 4.340 0.042 0.000 0.206 94 Q C 1.670 177.751 176.000 0.135 0.000 0.985 94 Q CA 2.707 58.543 55.803 0.054 0.000 0.863 94 Q CB -0.443 28.301 28.738 0.010 0.000 0.904 94 Q HN 0.605 nan 8.270 nan 0.000 0.422 95 S N -0.444 115.345 115.700 0.148 0.000 2.368 95 S HA -0.125 4.370 4.470 0.042 0.000 0.225 95 S C 1.860 176.650 174.600 0.317 0.000 1.030 95 S CA 1.101 59.424 58.200 0.206 0.000 0.999 95 S CB -0.703 62.630 63.200 0.222 0.000 0.844 95 S HN 0.294 nan 8.310 nan 0.000 0.459 96 F N 2.165 122.182 119.950 0.113 0.000 2.075 96 F HA 0.013 4.565 4.527 0.042 0.000 0.297 96 F C 2.849 178.654 175.800 0.009 0.000 1.113 96 F CA 1.123 59.251 58.000 0.213 0.000 1.218 96 F CB -1.302 37.922 39.000 0.373 0.000 0.984 96 F HN 0.366 nan 8.300 nan 0.000 0.472 97 H N -0.142 119.040 119.070 0.186 0.000 2.353 97 H HA -0.162 4.419 4.556 0.042 0.000 0.300 97 H C 2.057 177.325 175.328 -0.099 0.000 1.090 97 H CA 1.746 57.777 56.048 -0.029 0.000 1.327 97 H CB -0.265 29.492 29.762 -0.007 0.000 1.383 97 H HN 0.167 nan 8.280 nan 0.000 0.508 98 N N 0.765 119.519 118.700 0.090 0.000 2.142 98 N HA -0.122 4.643 4.740 0.042 0.000 0.186 98 N C 2.201 177.696 175.510 -0.026 0.000 1.023 98 N CA 0.686 53.762 53.050 0.042 0.000 0.852 98 N CB -0.518 38.014 38.487 0.074 0.000 0.998 98 N HN 0.302 nan 8.380 nan 0.000 0.424 99 L N 0.419 121.629 121.223 -0.023 0.000 2.017 99 L HA -0.151 4.214 4.340 0.042 0.000 0.208 99 L C 2.404 179.188 176.870 -0.143 0.000 1.073 99 L CA 1.607 56.442 54.840 -0.008 0.000 0.745 99 L CB -1.421 40.645 42.059 0.011 0.000 0.894 99 L HN 0.388 nan 8.230 nan 0.000 0.432 100 C N 0.229 119.264 119.300 -0.443 0.000 2.413 100 C HA -0.211 4.274 4.460 0.042 0.000 0.276 100 C C 2.935 177.703 174.990 -0.369 0.000 1.236 100 C CA 1.459 60.072 59.018 -0.676 0.000 1.735 100 C CB -0.852 26.025 27.740 -1.437 0.000 2.031 100 C HN 0.671 nan 8.230 nan 0.000 0.474 101 Q N 0.519 120.115 119.800 -0.339 0.000 2.061 101 Q HA -0.205 4.160 4.340 0.042 0.000 0.204 101 Q C 2.469 178.425 176.000 -0.072 0.000 0.984 101 Q CA 1.863 57.549 55.803 -0.195 0.000 0.846 101 Q CB -0.407 28.231 28.738 -0.167 0.000 0.902 101 Q HN 0.720 nan 8.270 nan 0.000 0.421 102 R N -0.307 120.188 120.500 -0.007 0.000 2.081 102 R HA -0.086 4.279 4.340 0.042 0.000 0.235 102 R C 2.392 178.714 176.300 0.036 0.000 1.131 102 R CA 1.245 57.418 56.100 0.121 0.000 0.960 102 R CB -0.404 30.058 30.300 0.270 0.000 0.856 102 R HN 0.287 nan 8.270 nan 0.000 0.436 103 A N 1.296 123.997 122.820 -0.199 0.000 1.898 103 A HA -0.083 4.263 4.320 0.042 0.000 0.216 103 A C 2.387 179.732 177.584 -0.399 0.000 1.181 103 A CA 1.592 53.185 52.037 -0.740 0.000 0.620 103 A CB -0.666 17.936 19.000 -0.664 0.000 0.819 103 A HN 0.389 nan 8.150 nan 0.000 0.442 104 A N -0.968 121.728 122.820 -0.207 0.000 1.902 104 A HA -0.104 4.241 4.320 0.042 0.000 0.217 104 A C 2.307 179.884 177.584 -0.013 0.000 1.181 104 A CA 2.358 54.350 52.037 -0.074 0.000 0.623 104 A CB -1.290 17.746 19.000 0.061 0.000 0.818 104 A HN 0.429 nan 8.150 nan 0.000 0.443 105 T N 0.205 114.743 114.554 -0.027 0.000 2.746 105 T HA -0.007 4.368 4.350 0.042 0.000 0.267 105 T C 2.191 176.871 174.700 -0.032 0.000 1.039 105 T CA 1.558 63.653 62.100 -0.008 0.000 1.142 105 T CB -0.415 68.462 68.868 0.014 0.000 0.866 105 T HN 0.595 nan 8.240 nan 0.000 0.444 106 A N 1.102 123.886 122.820 -0.059 0.000 2.015 106 A HA 0.283 4.628 4.320 0.042 0.000 0.219 106 A C 2.357 179.887 177.584 -0.090 0.000 1.163 106 A CA 1.493 53.501 52.037 -0.048 0.000 0.646 106 A CB -0.644 18.336 19.000 -0.034 0.000 0.806 106 A HN 0.494 nan 8.150 nan 0.000 0.448 107 A N -1.915 120.834 122.820 -0.117 0.000 2.251 107 A HA 0.436 4.781 4.320 0.042 0.000 0.209 107 A C 1.601 179.118 177.584 -0.111 0.000 1.187 107 A CA 1.090 53.081 52.037 -0.076 0.000 0.823 107 A CB -0.730 18.248 19.000 -0.036 0.000 0.846 107 A HN 1.823 nan 8.150 nan 0.000 0.486 108 G N -2.190 106.519 108.800 -0.152 0.000 2.131 108 G HA2 -0.254 3.731 3.960 0.042 0.000 0.223 108 G HA3 -0.254 3.731 3.960 0.042 0.000 0.223 108 G C -0.164 174.447 174.900 -0.483 0.000 0.990 108 G CA 0.222 45.140 45.100 -0.303 0.000 0.671 108 G HN 0.498 nan 8.290 nan 0.000 0.521 109 Y N -0.017 120.225 120.300 -0.096 0.000 2.638 109 Y HA 0.362 4.936 4.550 0.040 0.000 0.367 109 Y C -1.181 174.701 175.900 -0.031 0.000 1.001 109 Y CA -1.656 56.392 58.100 -0.085 0.000 1.133 109 Y CB 1.434 39.791 38.460 -0.171 0.000 1.199 109 Y HN 0.112 nan 8.280 nan 0.000 0.642 110 P HA -0.090 nan 4.420 nan 0.000 0.226 110 P C 0.258 177.603 177.300 0.076 0.000 1.153 110 P CA 1.338 64.469 63.100 0.051 0.000 0.777 110 P CB 0.564 32.272 31.700 0.013 0.000 0.794 111 D N -1.403 119.061 120.400 0.106 0.000 2.349 111 D HA 0.044 4.709 4.640 0.042 0.000 0.214 111 D C 0.379 176.765 176.300 0.143 0.000 1.063 111 D CA -0.358 53.700 54.000 0.098 0.000 0.847 111 D CB -0.533 40.315 40.800 0.079 0.000 0.933 111 D HN 0.083 nan 8.370 nan 0.000 0.513 112 F N 2.700 122.642 119.950 -0.014 0.000 2.602 112 F HA 0.033 4.586 4.527 0.042 0.000 0.385 112 F C 0.264 176.021 175.800 -0.072 0.000 1.063 112 F CA 0.015 57.978 58.000 -0.061 0.000 1.233 112 F CB 0.435 39.364 39.000 -0.118 0.000 1.067 112 F HN -0.220 nan 8.300 nan 0.000 0.564 113 Q N 8.523 128.078 119.800 -0.409 0.000 2.558 113 Q HA 0.293 4.658 4.340 0.042 0.000 0.252 113 Q C -2.536 173.110 176.000 -0.589 0.000 1.015 113 Q CA -1.884 53.675 55.803 -0.407 0.000 0.720 113 Q CB 1.294 29.962 28.738 -0.116 0.000 1.215 113 Q HN 0.436 nan 8.270 nan 0.000 0.500 114 P HA 0.118 nan 4.420 nan 0.000 0.275 114 P C -0.188 177.036 177.300 -0.126 0.000 1.228 114 P CA -0.091 62.671 63.100 -0.564 0.000 0.786 114 P CB 0.992 32.414 31.700 -0.464 0.000 0.927 115 D N -0.209 120.172 120.400 -0.031 0.000 2.563 115 D HA 0.433 5.098 4.640 0.042 0.000 0.237 115 D C -0.368 175.969 176.300 0.062 0.000 1.282 115 D CA -0.569 53.477 54.000 0.076 0.000 0.816 115 D CB 0.176 41.038 40.800 0.102 0.000 1.066 115 D HN 0.394 nan 8.370 nan 0.000 0.501 116 A N -0.369 122.469 122.820 0.031 0.000 2.513 116 A HA 0.599 4.944 4.320 0.042 0.000 0.296 116 A C -1.525 176.043 177.584 -0.027 0.000 1.052 116 A CA -0.822 51.212 52.037 -0.004 0.000 0.714 116 A CB 1.376 20.358 19.000 -0.030 0.000 1.279 116 A HN 0.330 nan 8.150 nan 0.000 0.397 117 C N 3.811 123.045 119.300 -0.111 0.000 2.381 117 C HA 0.720 5.205 4.460 0.042 0.000 0.328 117 C C -1.041 173.807 174.990 -0.237 0.000 1.190 117 C CA -0.580 58.270 59.018 -0.280 0.000 1.369 117 C CB -0.025 27.514 27.740 -0.335 0.000 2.029 117 C HN 1.137 nan 8.230 nan 0.000 0.448 118 L N 7.719 128.812 121.223 -0.217 0.000 2.275 118 L HA 0.689 5.054 4.340 0.042 0.000 0.288 118 L C -0.517 176.288 176.870 -0.108 0.000 1.046 118 L CA 0.092 54.844 54.840 -0.146 0.000 0.805 118 L CB 0.805 42.814 42.059 -0.084 0.000 1.193 118 L HN 0.637 nan 8.230 nan 0.000 0.426 119 I N 5.232 125.785 120.570 -0.029 0.000 2.330 119 I HA 0.361 4.556 4.170 0.042 0.000 0.289 119 I C -0.549 175.739 176.117 0.285 0.000 1.001 119 I CA -0.581 60.786 61.300 0.112 0.000 1.193 119 I CB 1.055 39.132 38.000 0.129 0.000 1.345 119 I HN 0.587 nan 8.210 nan 0.000 0.461 120 N N 5.991 124.844 118.700 0.256 0.000 2.430 120 N HA 0.457 5.222 4.740 0.042 0.000 0.292 120 N C -0.683 174.918 175.510 0.152 0.000 1.051 120 N CA -0.594 52.550 53.050 0.157 0.000 0.917 120 N CB 1.975 40.496 38.487 0.057 0.000 1.164 120 N HN 0.510 nan 8.380 nan 0.000 0.484 121 R N 2.121 122.528 120.500 -0.155 0.000 2.480 121 R HA 0.347 4.713 4.340 0.042 0.000 0.306 121 R C -1.353 174.691 176.300 -0.425 0.000 0.958 121 R CA -0.522 55.369 56.100 -0.348 0.000 0.861 121 R CB 0.553 30.369 30.300 -0.807 0.000 1.171 121 R HN 0.480 nan 8.270 nan 0.000 0.445 122 Y N 2.486 122.643 120.300 -0.239 0.000 2.342 122 Y HA 0.483 5.057 4.550 0.041 0.000 0.338 122 Y C 0.533 176.324 175.900 -0.182 0.000 0.965 122 Y CA -0.455 57.552 58.100 -0.154 0.000 1.159 122 Y CB 1.944 40.346 38.460 -0.097 0.000 1.157 122 Y HN 0.668 nan 8.280 nan 0.000 0.486 123 A N 5.057 127.863 122.820 -0.024 0.000 2.252 123 A HA 0.687 5.032 4.320 0.042 0.000 0.305 123 A C -2.636 174.960 177.584 0.020 0.000 1.097 123 A CA -2.098 49.921 52.037 -0.031 0.000 0.849 123 A CB 0.117 19.090 19.000 -0.044 0.000 1.142 123 A HN 0.494 nan 8.150 nan 0.000 0.499 124 P HA 0.213 nan 4.420 nan 0.000 0.262 124 P C 0.974 178.294 177.300 0.032 0.000 1.182 124 P CA 2.228 65.342 63.100 0.023 0.000 0.761 124 P CB 0.507 32.217 31.700 0.018 0.000 0.795 125 G N 2.040 110.865 108.800 0.043 0.000 2.241 125 G HA2 -0.225 3.760 3.960 0.042 0.000 0.244 125 G HA3 -0.225 3.760 3.960 0.042 0.000 0.244 125 G C 0.473 175.412 174.900 0.065 0.000 0.998 125 G CA 0.012 45.139 45.100 0.044 0.000 0.621 125 G HN 0.851 nan 8.290 nan 0.000 0.519 126 A N 0.583 123.458 122.820 0.091 0.000 2.462 126 A HA 0.636 4.981 4.320 0.042 0.000 0.243 126 A C 0.526 178.245 177.584 0.226 0.000 1.076 126 A CA 1.313 53.422 52.037 0.121 0.000 0.773 126 A CB 0.279 19.327 19.000 0.080 0.000 1.010 126 A HN 1.445 nan 8.150 nan 0.000 0.493 127 K N 0.234 120.748 120.400 0.190 0.000 2.495 127 K HA 0.804 5.149 4.320 0.042 0.000 0.268 127 K C -1.955 174.776 176.600 0.218 0.000 1.008 127 K CA -0.910 55.508 56.287 0.219 0.000 0.882 127 K CB 1.366 33.936 32.500 0.117 0.000 1.443 127 K HN 0.386 nan 8.250 nan 0.000 0.447 128 L N 1.698 123.068 121.223 0.245 0.000 2.457 128 L HA 0.356 4.721 4.340 0.042 0.000 0.266 128 L C -1.141 175.848 176.870 0.198 0.000 0.979 128 L CA -0.306 54.661 54.840 0.212 0.000 0.857 128 L CB 1.201 43.451 42.059 0.319 0.000 1.213 128 L HN 0.888 nan 8.230 nan 0.000 0.418 129 C N 3.487 122.872 119.300 0.142 0.000 2.703 129 C HA 0.194 4.679 4.460 0.042 0.000 0.411 129 C C 1.019 176.124 174.990 0.191 0.000 1.290 129 C CA -0.844 58.245 59.018 0.118 0.000 2.054 129 C CB -0.303 27.485 27.740 0.080 0.000 2.732 129 C HN 0.632 nan 8.230 nan 0.000 0.650 130 L N 5.286 126.561 121.223 0.086 0.000 2.615 130 L HA 0.109 4.474 4.340 0.042 0.000 0.284 130 L C 0.826 177.814 176.870 0.197 0.000 1.237 130 L CA 1.071 55.936 54.840 0.041 0.000 0.905 130 L CB -0.136 41.907 42.059 -0.026 0.000 1.149 130 L HN 0.843 nan 8.230 nan 0.000 0.499 131 H N 1.851 120.900 119.070 -0.034 0.000 2.981 131 H HA 0.451 5.031 4.556 0.040 0.000 0.327 131 H C -1.569 173.460 175.328 -0.499 0.000 1.342 131 H CA -1.170 54.804 56.048 -0.124 0.000 1.123 131 H CB 1.304 30.986 29.762 -0.134 0.000 1.851 131 H HN 0.498 nan 8.280 nan 0.000 0.531 132 Q N 0.460 120.027 119.800 -0.387 0.000 2.301 132 Q HA 0.280 4.645 4.340 0.042 0.000 0.267 132 Q C -1.120 174.915 176.000 0.059 0.000 1.035 132 Q CA -1.056 54.536 55.803 -0.351 0.000 0.856 132 Q CB 1.865 30.334 28.738 -0.448 0.000 1.337 132 Q HN 0.448 nan 8.270 nan 0.000 0.450 133 D N 2.590 123.146 120.400 0.260 0.000 2.396 133 D HA 0.122 4.787 4.640 0.042 0.000 0.225 133 D C 0.234 176.656 176.300 0.205 0.000 1.121 133 D CA -0.023 54.154 54.000 0.295 0.000 0.853 133 D CB 0.592 41.624 40.800 0.388 0.000 1.043 133 D HN 0.533 nan 8.370 nan 0.000 0.500 134 K N 0.106 120.622 120.400 0.194 0.000 2.637 134 K HA 0.134 4.479 4.320 0.042 0.000 0.184 134 K C -0.421 176.297 176.600 0.197 0.000 1.200 134 K CA -0.401 55.982 56.287 0.159 0.000 1.122 134 K CB 0.498 33.064 32.500 0.110 0.000 0.926 134 K HN -0.173 nan 8.250 nan 0.000 0.535 135 D N 1.956 122.534 120.400 0.296 0.000 2.340 135 D HA 0.000 4.665 4.640 0.042 0.000 0.220 135 D C -0.519 175.976 176.300 0.324 0.000 1.039 135 D CA 0.609 54.834 54.000 0.375 0.000 0.866 135 D CB 0.318 41.465 40.800 0.578 0.000 0.913 135 D HN 0.361 nan 8.370 nan 0.000 0.523 136 E N 1.283 121.594 120.200 0.184 0.000 2.259 136 E HA 0.119 4.495 4.350 0.042 0.000 0.281 136 E C -1.366 175.267 176.600 0.055 0.000 1.027 136 E CA -1.525 54.898 56.400 0.038 0.000 0.838 136 E CB 0.935 30.602 29.700 -0.055 0.000 1.066 136 E HN -0.045 nan 8.360 nan 0.000 0.401 137 P HA -0.171 nan 4.420 nan 0.000 0.216 137 P C -0.101 177.218 177.300 0.032 0.000 1.150 137 P CA 1.220 64.347 63.100 0.044 0.000 0.837 137 P CB 0.293 32.014 31.700 0.036 0.000 0.786 138 D N -0.212 120.199 120.400 0.018 0.000 2.454 138 D HA 0.186 4.851 4.640 0.042 0.000 0.225 138 D C 0.732 177.040 176.300 0.014 0.000 1.081 138 D CA -0.416 53.595 54.000 0.019 0.000 0.864 138 D CB 0.195 41.006 40.800 0.018 0.000 1.040 138 D HN -0.073 nan 8.370 nan 0.000 0.517 139 L N 3.362 124.596 121.223 0.019 0.000 2.627 139 L HA 0.228 4.593 4.340 0.042 0.000 0.232 139 L C 2.098 178.963 176.870 -0.007 0.000 1.150 139 L CA -0.032 54.814 54.840 0.009 0.000 0.917 139 L CB 0.094 42.170 42.059 0.028 0.000 1.104 139 L HN 0.178 nan 8.230 nan 0.000 0.445 140 R N 0.657 121.159 120.500 0.003 0.000 2.153 140 R HA 0.103 4.468 4.340 0.042 0.000 0.218 140 R C 1.066 177.350 176.300 -0.026 0.000 1.072 140 R CA 0.495 56.599 56.100 0.007 0.000 0.990 140 R CB -0.012 30.305 30.300 0.029 0.000 0.889 140 R HN 0.265 nan 8.270 nan 0.000 0.452 141 A N 2.779 125.575 122.820 -0.040 0.000 2.354 141 A HA 0.321 4.666 4.320 0.042 0.000 0.269 141 A C -2.109 175.224 177.584 -0.418 0.000 1.109 141 A CA -1.568 50.405 52.037 -0.107 0.000 0.800 141 A CB 0.151 19.242 19.000 0.152 0.000 1.045 141 A HN -0.035 nan 8.150 nan 0.000 0.489 142 P HA 0.276 nan 4.420 nan 0.000 0.274 142 P C -0.683 175.929 177.300 -1.147 0.000 1.260 142 P CA -0.145 62.242 63.100 -1.189 0.000 0.793 142 P CB 0.580 31.189 31.700 -1.817 0.000 1.048 143 I N 0.179 120.066 120.570 -1.139 0.000 2.404 143 I HA 0.277 4.473 4.170 0.042 0.000 0.293 143 I C 0.055 175.559 176.117 -1.021 0.000 0.992 143 I CA -0.872 59.785 61.300 -1.072 0.000 1.149 143 I CB 1.481 38.565 38.000 -1.525 0.000 1.315 143 I HN 0.026 nan 8.210 nan 0.000 0.446 144 V N 4.739 124.324 119.914 -0.549 0.000 2.448 144 V HA 0.422 4.567 4.120 0.042 0.000 0.295 144 V C 0.074 176.084 176.094 -0.140 0.000 1.025 144 V CA -0.441 61.663 62.300 -0.327 0.000 0.859 144 V CB 1.827 33.565 31.823 -0.142 0.000 0.988 144 V HN 0.825 nan 8.190 nan 0.000 0.431 145 S N 4.281 119.873 115.700 -0.180 0.000 2.659 145 S HA 0.693 5.189 4.470 0.042 0.000 0.312 145 S C -0.903 173.652 174.600 -0.075 0.000 1.114 145 S CA -0.433 57.711 58.200 -0.093 0.000 1.063 145 S CB 1.268 64.446 63.200 -0.035 0.000 0.996 145 S HN 0.461 nan 8.310 nan 0.000 0.478 146 V N 4.567 124.458 119.914 -0.039 0.000 2.398 146 V HA 0.527 4.672 4.120 0.042 0.000 0.286 146 V C 0.145 176.198 176.094 -0.068 0.000 1.026 146 V CA -0.643 61.627 62.300 -0.051 0.000 0.868 146 V CB 1.706 33.515 31.823 -0.023 0.000 0.982 146 V HN 0.858 nan 8.190 nan 0.000 0.443 147 S N 5.762 121.410 115.700 -0.086 0.000 2.508 147 S HA 0.816 5.311 4.470 0.042 0.000 0.284 147 S C -0.523 174.023 174.600 -0.090 0.000 1.192 147 S CA -0.470 57.683 58.200 -0.079 0.000 1.070 147 S CB 0.907 64.048 63.200 -0.099 0.000 1.004 147 S HN 0.515 nan 8.310 nan 0.000 0.493 148 L N 1.970 123.177 121.223 -0.026 0.000 2.422 148 L HA 0.768 5.133 4.340 0.042 0.000 0.264 148 L C 0.631 177.528 176.870 0.046 0.000 0.984 148 L CA -0.489 54.364 54.840 0.021 0.000 0.819 148 L CB 1.847 43.961 42.059 0.091 0.000 1.330 148 L HN 0.922 nan 8.230 nan 0.000 0.410 149 G N 1.736 110.536 108.800 -0.001 0.000 2.481 149 G HA2 -0.200 3.785 3.960 0.042 0.000 0.230 149 G HA3 -0.200 3.785 3.960 0.042 0.000 0.230 149 G C -0.474 174.174 174.900 -0.420 0.000 1.210 149 G CA -0.632 44.140 45.100 -0.547 0.000 0.936 149 G HN 0.502 nan 8.290 nan 0.000 0.583 150 L N 3.418 124.514 121.223 -0.212 0.000 2.483 150 L HA 0.295 4.660 4.340 0.042 0.000 0.276 150 L C -1.176 175.661 176.870 -0.055 0.000 1.213 150 L CA -1.089 53.708 54.840 -0.072 0.000 0.843 150 L CB 0.310 42.334 42.059 -0.058 0.000 1.107 150 L HN 0.493 nan 8.230 nan 0.000 0.487 151 P HA 0.279 nan 4.420 nan 0.000 0.274 151 P C -1.262 176.012 177.300 -0.044 0.000 1.231 151 P CA -0.354 62.742 63.100 -0.007 0.000 0.790 151 P CB 1.436 33.154 31.700 0.031 0.000 0.951 152 A N 2.478 125.264 122.820 -0.057 0.000 2.539 152 A HA 0.654 4.999 4.320 0.042 0.000 0.296 152 A C -0.689 176.887 177.584 -0.014 0.000 1.073 152 A CA -0.856 51.133 52.037 -0.079 0.000 0.700 152 A CB 1.035 19.909 19.000 -0.210 0.000 1.296 152 A HN 0.432 nan 8.150 nan 0.000 0.405 153 I N 1.826 122.401 120.570 0.008 0.000 2.301 153 I HA 0.247 4.442 4.170 0.042 0.000 0.292 153 I C -0.751 175.433 176.117 0.113 0.000 1.046 153 I CA -0.112 61.220 61.300 0.053 0.000 1.282 153 I CB 0.639 38.656 38.000 0.028 0.000 1.409 153 I HN 0.610 nan 8.210 nan 0.000 0.484 154 F N 6.841 126.773 119.950 -0.031 0.000 2.404 154 F HA 0.350 4.902 4.527 0.042 0.000 0.345 154 F C 0.026 175.836 175.800 0.016 0.000 1.110 154 F CA -0.390 57.603 58.000 -0.011 0.000 1.130 154 F CB 0.790 39.775 39.000 -0.025 0.000 1.129 154 F HN 0.412 nan 8.300 nan 0.000 0.500 155 Q N 5.998 125.531 119.800 -0.445 0.000 2.257 155 Q HA 0.382 4.747 4.340 0.042 0.000 0.255 155 Q C -1.636 173.925 176.000 -0.731 0.000 0.920 155 Q CA -0.530 55.016 55.803 -0.428 0.000 0.927 155 Q CB 2.191 30.778 28.738 -0.251 0.000 1.229 155 Q HN 0.650 nan 8.270 nan 0.000 0.433 156 F N 1.329 120.902 119.950 -0.629 0.000 2.539 156 F HA 0.607 5.162 4.527 0.047 0.000 0.328 156 F C -0.013 175.624 175.800 -0.273 0.000 1.148 156 F CA -0.398 57.281 58.000 -0.535 0.000 0.940 156 F CB 1.261 39.998 39.000 -0.439 0.000 1.194 156 F HN 0.599 nan 8.300 nan 0.000 0.438 157 G N 2.440 110.877 108.800 -0.605 0.000 3.310 157 G HA2 0.654 4.639 3.960 0.042 0.000 0.176 157 G HA3 0.654 4.639 3.960 0.042 0.000 0.176 157 G C -0.234 174.222 174.900 -0.740 0.000 1.307 157 G CA -0.135 44.678 45.100 -0.479 0.000 0.935 157 G HN 0.965 nan 8.290 nan 0.000 0.628 158 G N -1.832 106.520 108.800 -0.746 0.000 3.222 158 G HA2 0.436 4.421 3.960 0.042 0.000 0.263 158 G HA3 0.436 4.421 3.960 0.042 0.000 0.263 158 G C 0.549 175.019 174.900 -0.718 0.000 1.312 158 G CA -0.515 43.816 45.100 -1.283 0.000 0.934 158 G HN 0.398 nan 8.290 nan 0.000 0.577 159 L N -0.597 120.332 121.223 -0.490 0.000 2.141 159 L HA 0.127 4.492 4.340 0.042 0.000 0.209 159 L C 0.971 177.929 176.870 0.147 0.000 1.094 159 L CA 1.118 55.963 54.840 0.008 0.000 0.763 159 L CB -0.167 41.940 42.059 0.080 0.000 0.908 159 L HN 0.268 nan 8.230 nan 0.000 0.437 160 K N -0.881 119.521 120.400 0.003 0.000 2.156 160 K HA 0.181 4.526 4.320 0.042 0.000 0.254 160 K C 0.732 177.130 176.600 -0.337 0.000 0.950 160 K CA -0.715 55.550 56.287 -0.036 0.000 0.849 160 K CB 1.815 34.266 32.500 -0.083 0.000 1.100 160 K HN -0.189 nan 8.250 nan 0.000 0.434 161 R N 1.474 121.550 120.500 -0.707 0.000 2.127 161 R HA -0.129 4.236 4.340 0.042 0.000 0.238 161 R C 0.277 176.242 176.300 -0.557 0.000 1.134 161 R CA 1.584 56.997 56.100 -1.145 0.000 0.975 161 R CB 0.014 29.741 30.300 -0.955 0.000 0.865 161 R HN 0.557 nan 8.270 nan 0.000 0.447 162 N N 1.174 119.665 118.700 -0.349 0.000 2.383 162 N HA -0.007 4.758 4.740 0.042 0.000 0.192 162 N C -0.665 174.719 175.510 -0.211 0.000 1.141 162 N CA 0.207 53.114 53.050 -0.238 0.000 0.851 162 N CB -0.022 38.364 38.487 -0.169 0.000 0.976 162 N HN 0.117 nan 8.380 nan 0.000 0.465 163 D N 2.033 122.285 120.400 -0.246 0.000 2.414 163 D HA 0.086 4.751 4.640 0.042 0.000 0.242 163 D C -1.981 174.192 176.300 -0.211 0.000 1.129 163 D CA -0.987 52.878 54.000 -0.225 0.000 0.885 163 D CB 0.462 41.090 40.800 -0.288 0.000 1.198 163 D HN 0.121 nan 8.370 nan 0.000 0.437 164 P HA 0.003 nan 4.420 nan 0.000 0.265 164 P C -0.238 176.972 177.300 -0.150 0.000 1.187 164 P CA 0.134 63.153 63.100 -0.135 0.000 0.766 164 P CB 0.559 32.200 31.700 -0.099 0.000 0.820 165 L N 2.858 124.002 121.223 -0.131 0.000 2.334 165 L HA 0.345 4.710 4.340 0.042 0.000 0.277 165 L C 1.066 177.889 176.870 -0.078 0.000 1.075 165 L CA -0.663 54.099 54.840 -0.131 0.000 0.804 165 L CB 0.729 42.706 42.059 -0.136 0.000 1.174 165 L HN 0.230 nan 8.230 nan 0.000 0.438 166 K N 2.984 123.354 120.400 -0.050 0.000 2.143 166 K HA 0.474 4.819 4.320 0.042 0.000 0.272 166 K C -0.672 175.914 176.600 -0.024 0.000 1.001 166 K CA -0.633 55.651 56.287 -0.005 0.000 0.915 166 K CB 1.327 33.862 32.500 0.059 0.000 1.047 166 K HN 0.470 nan 8.250 nan 0.000 0.458 167 R N 2.842 123.337 120.500 -0.007 0.000 2.360 167 R HA 0.373 4.738 4.340 0.042 0.000 0.318 167 R C -1.182 175.142 176.300 0.040 0.000 0.950 167 R CA -0.871 55.229 56.100 0.000 0.000 0.837 167 R CB 0.744 31.040 30.300 -0.008 0.000 1.165 167 R HN 0.216 nan 8.270 nan 0.000 0.458 168 L N 3.742 125.017 121.223 0.086 0.000 2.356 168 L HA 0.350 4.715 4.340 0.042 0.000 0.277 168 L C -0.671 176.261 176.870 0.104 0.000 0.996 168 L CA -0.689 54.212 54.840 0.102 0.000 0.822 168 L CB 1.603 43.749 42.059 0.145 0.000 1.256 168 L HN 0.425 nan 8.230 nan 0.000 0.413 169 L N 4.465 125.725 121.223 0.062 0.000 2.462 169 L HA 0.257 4.622 4.340 0.042 0.000 0.272 169 L C -0.720 176.173 176.870 0.038 0.000 1.166 169 L CA 0.667 55.535 54.840 0.047 0.000 0.880 169 L CB 0.050 42.130 42.059 0.035 0.000 1.142 169 L HN 0.438 nan 8.230 nan 0.000 0.473 170 L N 5.961 127.196 121.223 0.019 0.000 2.287 170 L HA 0.482 4.847 4.340 0.042 0.000 0.287 170 L C 0.053 176.919 176.870 -0.006 0.000 1.022 170 L CA -0.465 54.363 54.840 -0.020 0.000 0.814 170 L CB 1.234 43.238 42.059 -0.092 0.000 1.217 170 L HN 0.659 nan 8.230 nan 0.000 0.420 171 E N 1.020 121.234 120.200 0.023 0.000 2.243 171 E HA 0.245 4.620 4.350 0.042 0.000 0.260 171 E C -0.497 176.162 176.600 0.098 0.000 0.985 171 E CA -0.931 55.514 56.400 0.075 0.000 0.858 171 E CB 1.503 31.268 29.700 0.109 0.000 1.210 171 E HN 0.463 nan 8.360 nan 0.000 0.411 172 H N 0.257 119.359 119.070 0.053 0.000 3.157 172 H HA -0.089 4.492 4.556 0.042 0.000 0.299 172 H C 0.851 176.271 175.328 0.153 0.000 0.961 172 H CA 1.920 57.990 56.048 0.037 0.000 1.428 172 H CB 0.107 29.914 29.762 0.074 0.000 1.459 172 H HN 0.834 nan 8.280 nan 0.000 0.566 173 G N 4.574 113.160 108.800 -0.357 0.000 2.217 173 G HA2 -0.252 3.733 3.960 0.042 0.000 0.246 173 G HA3 -0.252 3.733 3.960 0.042 0.000 0.246 173 G C -0.013 174.886 174.900 -0.001 0.000 0.990 173 G CA 0.204 45.197 45.100 -0.178 0.000 0.627 173 G HN 0.662 nan 8.290 nan 0.000 0.522 174 D N 0.385 120.785 120.400 -0.000 0.000 2.443 174 D HA 0.467 5.132 4.640 0.042 0.000 0.239 174 D C 0.386 176.667 176.300 -0.033 0.000 1.136 174 D CA 0.371 54.373 54.000 0.004 0.000 0.879 174 D CB 1.743 42.530 40.800 -0.022 0.000 1.195 174 D HN 0.247 nan 8.370 nan 0.000 0.443 175 V N 2.440 122.335 119.914 -0.032 0.000 2.588 175 V HA 0.374 4.519 4.120 0.042 0.000 0.304 175 V C -0.058 175.955 176.094 -0.135 0.000 1.042 175 V CA -0.814 61.429 62.300 -0.095 0.000 0.877 175 V CB 2.184 33.928 31.823 -0.132 0.000 0.996 175 V HN 0.239 nan 8.190 nan 0.000 0.425 176 V N 5.009 124.834 119.914 -0.148 0.000 2.555 176 V HA 0.633 4.778 4.120 0.042 0.000 0.302 176 V C -0.445 175.601 176.094 -0.080 0.000 1.038 176 V CA -0.622 61.610 62.300 -0.113 0.000 0.887 176 V CB 2.026 33.747 31.823 -0.169 0.000 0.991 176 V HN 0.599 nan 8.190 nan 0.000 0.434 177 V N 4.150 124.021 119.914 -0.071 0.000 2.588 177 V HA 0.625 4.770 4.120 0.042 0.000 0.304 177 V C -0.902 175.194 176.094 0.003 0.000 1.042 177 V CA -0.611 61.578 62.300 -0.185 0.000 0.877 177 V CB 1.686 33.382 31.823 -0.211 0.000 0.996 177 V HN 1.049 nan 8.190 nan 0.000 0.425 178 W N 2.976 124.103 121.300 -0.289 0.000 2.936 178 W HA 0.981 5.662 4.660 0.035 0.000 0.338 178 W C -0.057 176.265 176.519 -0.329 0.000 1.121 178 W CA -0.506 56.715 57.345 -0.205 0.000 1.209 178 W CB 1.829 31.279 29.460 -0.017 0.000 1.420 178 W HN 0.915 nan 8.180 nan 0.000 0.516 179 G N 0.101 108.868 108.800 -0.055 0.000 2.430 179 G HA2 0.561 4.546 3.960 0.042 0.000 0.300 179 G HA3 0.561 4.546 3.960 0.042 0.000 0.300 179 G C 0.193 175.118 174.900 0.041 0.000 1.330 179 G CA 0.094 45.070 45.100 -0.206 0.000 0.813 179 G HN 1.849 nan 8.290 nan 0.000 0.487 180 G N -0.050 108.785 108.800 0.058 0.000 2.651 180 G HA2 -0.334 3.651 3.960 0.042 0.000 0.315 180 G HA3 -0.334 3.651 3.960 0.042 0.000 0.315 180 G C 1.110 176.001 174.900 -0.014 0.000 1.258 180 G CA 1.261 46.400 45.100 0.064 0.000 1.002 180 G HN 1.024 nan 8.290 nan 0.000 0.551 181 E N 0.800 120.983 120.200 -0.029 0.000 2.160 181 E HA -0.080 4.295 4.350 0.042 0.000 0.195 181 E C 2.658 179.051 176.600 -0.345 0.000 0.991 181 E CA 1.627 57.981 56.400 -0.076 0.000 0.810 181 E CB -0.205 29.489 29.700 -0.011 0.000 0.742 181 E HN 0.574 nan 8.360 nan 0.000 0.466 182 S N 0.169 115.564 115.700 -0.509 0.000 2.557 182 S HA 0.142 4.637 4.470 0.042 0.000 0.223 182 S C 1.446 175.761 174.600 -0.476 0.000 0.969 182 S CA -0.308 57.131 58.200 -1.268 0.000 0.927 182 S CB 0.454 63.255 63.200 -0.665 0.000 0.806 182 S HN -0.007 nan 8.310 nan 0.000 0.489 183 R N 2.172 122.593 120.500 -0.131 0.000 2.117 183 R HA 0.096 4.461 4.340 0.042 0.000 0.243 183 R C 1.398 177.821 176.300 0.205 0.000 1.143 183 R CA 1.607 57.765 56.100 0.096 0.000 0.968 183 R CB -0.892 29.404 30.300 -0.008 0.000 0.863 183 R HN 0.555 nan 8.270 nan 0.000 0.444 184 L N -0.083 121.209 121.223 0.115 0.000 2.667 184 L HA 0.283 4.648 4.340 0.042 0.000 0.232 184 L C 0.087 177.076 176.870 0.198 0.000 1.138 184 L CA -0.649 54.286 54.840 0.158 0.000 0.921 184 L CB -0.129 42.000 42.059 0.117 0.000 1.180 184 L HN 0.021 nan 8.230 nan 0.000 0.487 185 F N -0.338 119.563 119.950 -0.081 0.000 2.553 185 F HA -0.019 4.526 4.527 0.029 0.000 0.356 185 F C 0.685 176.278 175.800 -0.346 0.000 1.142 185 F CA -0.738 57.084 58.000 -0.297 0.000 1.322 185 F CB 0.296 38.899 39.000 -0.662 0.000 1.126 185 F HN -0.097 nan 8.300 nan 0.000 0.599 186 Y N 2.146 122.291 120.300 -0.259 0.000 2.397 186 Y HA 0.137 4.707 4.550 0.034 0.000 0.335 186 Y C 0.676 176.277 175.900 -0.497 0.000 1.213 186 Y CA 0.048 57.926 58.100 -0.369 0.000 1.391 186 Y CB 0.442 38.705 38.460 -0.327 0.000 1.293 186 Y HN 0.391 nan 8.280 nan 0.000 0.557 187 H N -0.242 118.583 119.070 -0.409 0.000 3.042 187 H HA 0.800 5.380 4.556 0.040 0.000 0.346 187 H C -0.863 174.217 175.328 -0.413 0.000 1.294 187 H CA -1.091 54.646 56.048 -0.518 0.000 1.141 187 H CB 1.489 30.947 29.762 -0.506 0.000 1.872 187 H HN 0.806 nan 8.280 nan 0.000 0.541 188 G N 0.255 108.939 108.800 -0.193 0.000 2.548 188 G HA2 0.451 4.436 3.960 0.042 0.000 0.301 188 G HA3 0.451 4.436 3.960 0.042 0.000 0.301 188 G C -1.899 173.085 174.900 0.139 0.000 1.349 188 G CA -0.749 44.374 45.100 0.038 0.000 0.792 188 G HN 0.451 nan 8.290 nan 0.000 0.481 189 I N 0.880 121.568 120.570 0.198 0.000 2.533 189 I HA 0.326 4.521 4.170 0.042 0.000 0.290 189 I C -0.044 176.134 176.117 0.103 0.000 1.056 189 I CA -0.514 60.881 61.300 0.158 0.000 1.057 189 I CB 1.691 39.771 38.000 0.133 0.000 1.240 189 I HN 0.563 nan 8.210 nan 0.000 0.423 190 Q N 5.822 125.653 119.800 0.051 0.000 2.306 190 Q HA 0.311 4.676 4.340 0.042 0.000 0.241 190 Q C -2.228 173.798 176.000 0.044 0.000 0.948 190 Q CA -1.609 54.216 55.803 0.038 0.000 0.886 190 Q CB 0.311 29.059 28.738 0.016 0.000 1.227 190 Q HN 0.276 nan 8.270 nan 0.000 0.457 191 P HA -0.130 nan 4.420 nan 0.000 0.260 191 P C -0.805 176.518 177.300 0.039 0.000 1.172 191 P CA 0.179 63.313 63.100 0.056 0.000 0.760 191 P CB 0.226 31.949 31.700 0.039 0.000 0.773 192 L N 4.884 126.139 121.223 0.053 0.000 2.462 192 L HA 0.047 4.412 4.340 0.042 0.000 0.272 192 L C 0.529 177.411 176.870 0.020 0.000 1.166 192 L CA 0.547 55.399 54.840 0.021 0.000 0.880 192 L CB -0.130 41.954 42.059 0.042 0.000 1.142 192 L HN 0.242 nan 8.230 nan 0.000 0.473 193 K N 4.521 124.927 120.400 0.010 0.000 2.298 193 K HA 0.471 4.816 4.320 0.042 0.000 0.280 193 K C 0.037 176.649 176.600 0.020 0.000 1.032 193 K CA -0.306 55.991 56.287 0.017 0.000 0.958 193 K CB 0.757 33.267 32.500 0.017 0.000 0.978 193 K HN 0.795 nan 8.250 nan 0.000 0.472 194 A N 1.961 124.796 122.820 0.026 0.000 2.466 194 A HA 0.538 4.883 4.320 0.042 0.000 0.238 194 A C 0.527 178.139 177.584 0.046 0.000 1.074 194 A CA 0.675 52.731 52.037 0.032 0.000 0.774 194 A CB 0.259 19.280 19.000 0.034 0.000 1.015 194 A HN 0.835 nan 8.150 nan 0.000 0.498 195 G N -0.896 107.942 108.800 0.064 0.000 2.340 195 G HA2 0.481 4.466 3.960 0.042 0.000 0.299 195 G HA3 0.481 4.466 3.960 0.042 0.000 0.299 195 G C -1.568 173.429 174.900 0.162 0.000 1.291 195 G CA -0.442 44.720 45.100 0.104 0.000 0.841 195 G HN 1.209 nan 8.290 nan 0.000 0.500 196 F N 0.936 120.905 119.950 0.031 0.000 2.520 196 F HA 0.780 5.332 4.527 0.042 0.000 0.322 196 F C -0.657 175.182 175.800 0.065 0.000 1.103 196 F CA -0.713 57.307 58.000 0.033 0.000 0.926 196 F CB 2.140 41.145 39.000 0.007 0.000 1.154 196 F HN 0.614 nan 8.300 nan 0.000 0.453 197 H N 7.072 125.595 119.070 -0.912 0.000 2.759 197 H HA 0.341 4.922 4.556 0.042 0.000 0.354 197 H C -2.344 172.380 175.328 -1.006 0.000 1.074 197 H CA -2.019 53.616 56.048 -0.687 0.000 1.226 197 H CB 3.054 32.595 29.762 -0.369 0.000 1.648 197 H HN 0.364 nan 8.280 nan 0.000 0.529 198 P HA -0.071 nan 4.420 nan 0.000 0.220 198 P C 1.341 178.520 177.300 -0.203 0.000 1.148 198 P CA 0.723 63.578 63.100 -0.408 0.000 0.803 198 P CB 0.786 32.368 31.700 -0.197 0.000 0.782 199 L N -0.754 120.446 121.223 -0.039 0.000 2.253 199 L HA 0.047 4.413 4.340 0.042 0.000 0.205 199 L C 2.266 179.177 176.870 0.068 0.000 1.078 199 L CA 1.877 56.749 54.840 0.054 0.000 0.805 199 L CB -0.975 41.126 42.059 0.071 0.000 0.963 199 L HN 0.089 nan 8.230 nan 0.000 0.459 200 T N -4.295 110.292 114.554 0.055 0.000 3.023 200 T HA 0.200 4.575 4.350 0.042 0.000 0.253 200 T C 1.359 176.011 174.700 -0.080 0.000 1.038 200 T CA -0.197 61.915 62.100 0.019 0.000 0.962 200 T CB 0.725 69.566 68.868 -0.045 0.000 1.018 200 T HN 0.018 nan 8.240 nan 0.000 0.521 201 I N 2.035 122.477 120.570 -0.214 0.000 4.701 201 I HA -0.310 3.885 4.170 0.042 0.000 0.046 201 I C 0.582 176.566 176.117 -0.223 0.000 0.626 201 I CA 2.458 63.585 61.300 -0.288 0.000 0.723 201 I CB -2.030 35.941 38.000 -0.049 0.000 0.675 201 I HN 0.670 nan 8.210 nan 0.000 0.157 202 D N 0.626 120.960 120.400 -0.109 0.000 2.602 202 D HA 0.348 5.013 4.640 0.042 0.000 0.265 202 D C 0.215 176.457 176.300 -0.095 0.000 1.454 202 D CA 0.399 54.364 54.000 -0.057 0.000 0.795 202 D CB -0.349 40.453 40.800 0.002 0.000 1.140 202 D HN 0.703 nan 8.370 nan 0.000 0.486 203 C N -0.899 118.299 119.300 -0.170 0.000 3.213 203 C HA 0.867 5.352 4.460 0.042 0.000 0.319 203 C C -0.538 174.284 174.990 -0.281 0.000 1.386 203 C CA -1.168 57.706 59.018 -0.240 0.000 1.494 203 C CB 1.955 29.462 27.740 -0.388 0.000 1.905 203 C HN 0.268 nan 8.230 nan 0.000 0.456 204 R N 0.327 120.675 120.500 -0.253 0.000 2.637 204 R HA 0.677 5.042 4.340 0.042 0.000 0.291 204 R C -1.857 174.311 176.300 -0.220 0.000 0.963 204 R CA -0.319 55.661 56.100 -0.200 0.000 0.901 204 R CB 1.140 31.357 30.300 -0.138 0.000 1.160 204 R HN 0.847 nan 8.270 nan 0.000 0.457 205 Y N 1.577 121.908 120.300 0.053 0.000 2.487 205 Y HA 0.371 4.946 4.550 0.041 0.000 0.337 205 Y C 0.305 176.259 175.900 0.089 0.000 1.076 205 Y CA -0.739 57.419 58.100 0.096 0.000 1.115 205 Y CB 1.932 40.432 38.460 0.066 0.000 1.235 205 Y HN 0.546 nan 8.280 nan 0.000 0.468 206 N N 2.466 121.357 118.700 0.320 0.000 2.225 206 N HA 0.471 5.236 4.740 0.042 0.000 0.298 206 N C -2.135 173.418 175.510 0.071 0.000 1.076 206 N CA -0.441 52.708 53.050 0.165 0.000 0.792 206 N CB 1.458 40.080 38.487 0.225 0.000 1.498 206 N HN 0.693 nan 8.380 nan 0.000 0.474 207 L N 2.231 123.413 121.223 -0.068 0.000 2.305 207 L HA 0.412 4.777 4.340 0.042 0.000 0.284 207 L C 0.026 176.738 176.870 -0.263 0.000 1.013 207 L CA -0.773 53.909 54.840 -0.263 0.000 0.819 207 L CB 1.778 43.556 42.059 -0.468 0.000 1.227 207 L HN 0.580 nan 8.230 nan 0.000 0.417 208 T N -0.765 113.609 114.554 -0.300 0.000 2.791 208 T HA 0.598 4.973 4.350 0.042 0.000 0.288 208 T C -0.553 173.958 174.700 -0.316 0.000 0.999 208 T CA -0.471 61.499 62.100 -0.217 0.000 0.952 208 T CB 0.482 69.306 68.868 -0.074 0.000 0.938 208 T HN 0.096 nan 8.240 nan 0.000 0.444 209 F N 2.437 122.345 119.950 -0.072 0.000 2.404 209 F HA 0.660 5.212 4.527 0.040 0.000 0.345 209 F C 1.185 177.035 175.800 0.083 0.000 1.110 209 F CA -0.785 57.222 58.000 0.012 0.000 1.130 209 F CB 1.390 40.425 39.000 0.059 0.000 1.129 209 F HN 0.409 nan 8.300 nan 0.000 0.500 210 R N 1.032 121.675 120.500 0.238 0.000 2.774 210 R HA 0.318 4.683 4.340 0.042 0.000 0.272 210 R C -1.284 175.088 176.300 0.120 0.000 1.000 210 R CA -1.173 55.039 56.100 0.186 0.000 0.906 210 R CB 2.185 32.474 30.300 -0.018 0.000 1.227 210 R HN 0.552 nan 8.270 nan 0.000 0.468 211 Q N 1.226 121.115 119.800 0.149 0.000 2.430 211 Q HA 0.351 4.716 4.340 0.042 0.000 0.245 211 Q C -0.494 175.455 176.000 -0.085 0.000 1.021 211 Q CA -0.096 55.718 55.803 0.018 0.000 0.867 211 Q CB 1.519 30.306 28.738 0.081 0.000 1.210 211 Q HN 0.853 nan 8.270 nan 0.000 0.487 212 A N 3.213 125.924 122.820 -0.181 0.000 2.252 212 A HA 0.373 4.719 4.320 0.042 0.000 0.213 212 A C 0.694 178.174 177.584 -0.173 0.000 1.188 212 A CA 0.651 52.470 52.037 -0.364 0.000 0.863 212 A CB 0.484 19.013 19.000 -0.786 0.000 0.893 212 A HN 0.718 nan 8.150 nan 0.000 0.495 213 G N -0.741 108.013 108.800 -0.077 0.000 3.107 213 G HA2 0.497 4.482 3.960 0.042 0.000 0.232 213 G HA3 0.497 4.482 3.960 0.042 0.000 0.232 213 G C -0.336 174.554 174.900 -0.017 0.000 1.339 213 G CA -0.586 44.498 45.100 -0.027 0.000 1.033 213 G HN 0.062 nan 8.290 nan 0.000 0.567 214 K N 0.000 120.394 120.400 -0.010 0.000 2.780 214 K HA 0.000 4.345 4.320 0.042 0.000 0.191 214 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 214 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 214 K HN 0.000 nan 8.250 nan 0.000 0.543