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 1e4b_1_P DATA FIRST_RESID 1 DATA SEQUENCE MERNKLARQI IDTCLEMTRL GLNQGTAGQV SVRYQDGMLI TPTGIPYEKL DATA SEQUENCE TESHIVFIDG NGKHEEGKLP SSEWRFHMAA YQSRPDANAV VHNHAVHCTA DATA SEQUENCE VSILNRSIPA IHYMIAAAGG NSIPCAPYAT FGTRELSEHV ALALKNRKAT DATA SEQUENCE LLQHHGLIAC EVNLEKALWL AHEVEVLAQL YLTTLAITDP VPVLSDEEIA DATA SEQUENCE VVLEKF 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.347 176.300 0.078 0.000 1.140 1 M CA 0.000 55.333 55.300 0.054 0.000 0.988 1 M CB 0.000 32.637 32.600 0.062 0.000 1.302 2 E N 1.818 122.046 120.200 0.047 0.000 2.409 2 E HA 0.188 4.538 4.350 -0.000 0.000 0.257 2 E C 0.816 177.423 176.600 0.011 0.000 1.150 2 E CA -0.087 56.339 56.400 0.044 0.000 0.942 2 E CB 1.144 30.852 29.700 0.014 0.000 0.979 2 E HN 0.561 nan 8.360 nan 0.000 0.447 3 R N 2.013 122.498 120.500 -0.026 0.000 2.081 3 R HA -0.165 4.175 4.340 -0.000 0.000 0.235 3 R C 1.445 177.649 176.300 -0.160 0.000 1.131 3 R CA 1.803 57.771 56.100 -0.220 0.000 0.960 3 R CB -0.106 30.064 30.300 -0.216 0.000 0.856 3 R HN 0.535 nan 8.270 nan 0.000 0.436 4 N N 0.726 119.376 118.700 -0.084 0.000 2.166 4 N HA -0.142 4.597 4.740 -0.000 0.000 0.186 4 N C 1.327 176.810 175.510 -0.045 0.000 1.019 4 N CA 1.135 54.149 53.050 -0.060 0.000 0.856 4 N CB -0.063 38.400 38.487 -0.039 0.000 0.993 4 N HN 0.228 nan 8.380 nan 0.000 0.426 5 K N 1.111 121.491 120.400 -0.034 0.000 2.097 5 K HA 0.039 4.359 4.320 -0.000 0.000 0.205 5 K C 2.233 178.821 176.600 -0.020 0.000 1.050 5 K CA 0.400 56.676 56.287 -0.017 0.000 0.938 5 K CB -0.666 31.831 32.500 -0.004 0.000 0.718 5 K HN 0.244 nan 8.250 nan 0.000 0.442 6 L N 0.774 121.970 121.223 -0.045 0.000 2.093 6 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 6 L C 2.553 179.396 176.870 -0.046 0.000 1.085 6 L CA 0.998 55.810 54.840 -0.047 0.000 0.755 6 L CB -0.576 41.422 42.059 -0.103 0.000 0.904 6 L HN 0.104 nan 8.230 nan 0.000 0.435 7 A N 0.094 122.872 122.820 -0.070 0.000 1.877 7 A HA -0.225 4.095 4.320 -0.000 0.000 0.216 7 A C 2.379 179.959 177.584 -0.006 0.000 1.186 7 A CA 1.527 53.540 52.037 -0.041 0.000 0.620 7 A CB -0.483 18.487 19.000 -0.051 0.000 0.822 7 A HN 0.290 nan 8.150 nan 0.000 0.443 8 R N -0.790 119.706 120.500 -0.006 0.000 2.083 8 R HA -0.174 4.166 4.340 -0.000 0.000 0.237 8 R C 2.548 178.860 176.300 0.020 0.000 1.137 8 R CA 1.831 57.937 56.100 0.009 0.000 0.951 8 R CB -0.355 29.948 30.300 0.004 0.000 0.851 8 R HN 0.691 nan 8.270 nan 0.000 0.434 9 Q N 0.226 120.037 119.800 0.018 0.000 2.096 9 Q HA -0.169 4.171 4.340 -0.000 0.000 0.204 9 Q C 2.192 178.217 176.000 0.041 0.000 0.982 9 Q CA 1.391 57.211 55.803 0.029 0.000 0.850 9 Q CB -0.115 28.641 28.738 0.031 0.000 0.901 9 Q HN 0.390 nan 8.270 nan 0.000 0.422 10 I N 0.377 120.972 120.570 0.041 0.000 2.127 10 I HA -0.334 3.836 4.170 -0.000 0.000 0.241 10 I C 2.191 178.343 176.117 0.058 0.000 1.075 10 I CA 1.278 62.612 61.300 0.056 0.000 1.334 10 I CB -0.252 37.780 38.000 0.053 0.000 1.040 10 I HN 0.213 nan 8.210 nan 0.000 0.405 11 I N 0.638 121.242 120.570 0.056 0.000 2.163 11 I HA -0.349 3.820 4.170 -0.000 0.000 0.243 11 I C 2.038 178.194 176.117 0.065 0.000 1.085 11 I CA 1.558 62.899 61.300 0.069 0.000 1.347 11 I CB -0.484 37.557 38.000 0.068 0.000 1.044 11 I HN 0.250 nan 8.210 nan 0.000 0.408 12 D N 0.163 120.593 120.400 0.050 0.000 2.144 12 D HA -0.146 4.494 4.640 -0.000 0.000 0.199 12 D C 2.240 178.561 176.300 0.034 0.000 0.984 12 D CA 1.513 55.538 54.000 0.042 0.000 0.834 12 D CB -0.380 40.440 40.800 0.033 0.000 0.955 12 D HN 0.286 nan 8.370 nan 0.000 0.465 13 T N -0.152 114.425 114.554 0.038 0.000 2.777 13 T HA -0.132 4.217 4.350 -0.000 0.000 0.266 13 T C 2.238 176.946 174.700 0.013 0.000 1.040 13 T CA 0.823 62.943 62.100 0.033 0.000 1.141 13 T CB -0.529 68.371 68.868 0.054 0.000 0.868 13 T HN 0.234 nan 8.240 nan 0.000 0.444 14 C N 0.993 120.305 119.300 0.020 0.000 2.413 14 C HA -0.048 4.412 4.460 -0.000 0.000 0.277 14 C C 2.621 177.551 174.990 -0.100 0.000 1.228 14 C CA 0.396 59.403 59.018 -0.018 0.000 1.731 14 C CB -1.363 26.404 27.740 0.044 0.000 2.042 14 C HN 0.398 nan 8.230 nan 0.000 0.468 15 L N 0.778 121.988 121.223 -0.021 0.000 2.012 15 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 15 L C 2.513 179.342 176.870 -0.068 0.000 1.073 15 L CA 1.978 56.802 54.840 -0.026 0.000 0.748 15 L CB -1.087 41.017 42.059 0.076 0.000 0.891 15 L HN 0.315 nan 8.230 nan 0.000 0.431 16 E N -0.782 119.396 120.200 -0.037 0.000 2.110 16 E HA -0.263 4.086 4.350 -0.000 0.000 0.193 16 E C 2.305 178.863 176.600 -0.070 0.000 0.988 16 E CA 1.392 57.767 56.400 -0.042 0.000 0.804 16 E CB -0.256 29.433 29.700 -0.019 0.000 0.745 16 E HN 0.381 nan 8.360 nan 0.000 0.458 17 M N -0.559 118.995 119.600 -0.077 0.000 2.117 17 M HA -0.173 4.307 4.480 -0.000 0.000 0.262 17 M C 1.760 177.985 176.300 -0.125 0.000 1.065 17 M CA 1.931 57.180 55.300 -0.084 0.000 1.114 17 M CB -0.139 32.418 32.600 -0.071 0.000 1.361 17 M HN 0.098 nan 8.290 nan 0.000 0.408 18 T N -0.454 113.973 114.554 -0.211 0.000 2.821 18 T HA -0.130 4.219 4.350 -0.000 0.000 0.267 18 T C 1.693 176.310 174.700 -0.139 0.000 1.046 18 T CA 1.340 63.284 62.100 -0.260 0.000 1.139 18 T CB -0.281 68.247 68.868 -0.567 0.000 0.871 18 T HN 0.318 nan 8.240 nan 0.000 0.454 19 R N 1.071 121.508 120.500 -0.106 0.000 2.091 19 R HA 0.078 4.418 4.340 -0.000 0.000 0.238 19 R C 2.044 178.310 176.300 -0.056 0.000 1.136 19 R CA 1.253 57.318 56.100 -0.058 0.000 0.959 19 R CB -0.822 29.450 30.300 -0.047 0.000 0.856 19 R HN 0.367 nan 8.270 nan 0.000 0.437 20 L N -0.819 120.359 121.223 -0.075 0.000 2.551 20 L HA 0.131 4.470 4.340 -0.000 0.000 0.228 20 L C 1.131 177.996 176.870 -0.008 0.000 1.153 20 L CA 0.703 55.495 54.840 -0.080 0.000 0.851 20 L CB -0.145 41.821 42.059 -0.155 0.000 0.959 20 L HN 0.626 nan 8.230 nan 0.000 0.451 21 G N -0.233 108.556 108.800 -0.018 0.000 2.136 21 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.242 21 G HA3 -0.278 3.681 3.960 -0.000 0.000 0.242 21 G C 0.663 175.565 174.900 0.003 0.000 0.989 21 G CA 0.302 45.401 45.100 -0.002 0.000 0.682 21 G HN 0.347 nan 8.290 nan 0.000 0.522 22 L N -0.834 120.384 121.223 -0.008 0.000 2.477 22 L HA 0.288 4.628 4.340 -0.000 0.000 0.220 22 L C 1.022 177.864 176.870 -0.048 0.000 1.106 22 L CA 0.591 55.427 54.840 -0.006 0.000 0.851 22 L CB 0.192 42.257 42.059 0.010 0.000 0.994 22 L HN 0.248 nan 8.230 nan 0.000 0.462 23 N N 0.680 119.330 118.700 -0.083 0.000 2.448 23 N HA 0.216 4.955 4.740 -0.000 0.000 0.279 23 N C -1.198 174.242 175.510 -0.117 0.000 1.025 23 N CA -0.392 52.586 53.050 -0.120 0.000 0.898 23 N CB 1.147 39.534 38.487 -0.166 0.000 1.303 23 N HN -0.041 nan 8.380 nan 0.000 0.495 24 Q N 2.241 121.990 119.800 -0.086 0.000 2.312 24 Q HA 0.457 4.797 4.340 -0.000 0.000 0.263 24 Q C 0.884 176.861 176.000 -0.038 0.000 0.995 24 Q CA -0.571 55.203 55.803 -0.048 0.000 0.853 24 Q CB 1.868 30.587 28.738 -0.031 0.000 1.300 24 Q HN 0.842 nan 8.270 nan 0.000 0.448 25 G N 2.200 111.008 108.800 0.013 0.000 2.634 25 G HA2 -0.410 3.550 3.960 -0.000 0.000 0.309 25 G HA3 -0.410 3.550 3.960 -0.000 0.000 0.309 25 G C 0.532 175.457 174.900 0.041 0.000 1.265 25 G CA 0.840 45.963 45.100 0.037 0.000 0.998 25 G HN 0.836 nan 8.290 nan 0.000 0.551 26 T N -2.123 112.431 114.554 0.000 0.000 3.243 26 T HA 0.691 5.041 4.350 -0.000 0.000 0.264 26 T C 1.871 176.524 174.700 -0.078 0.000 1.000 26 T CA 0.930 63.026 62.100 -0.006 0.000 0.901 26 T CB 0.611 69.476 68.868 -0.005 0.000 1.083 26 T HN 1.670 nan 8.240 nan 0.000 0.559 27 A N 1.474 124.198 122.820 -0.160 0.000 1.897 27 A HA 0.507 4.827 4.320 -0.000 0.000 0.215 27 A C 1.592 178.971 177.584 -0.342 0.000 1.181 27 A CA 0.734 52.546 52.037 -0.376 0.000 0.620 27 A CB -1.049 17.646 19.000 -0.508 0.000 0.821 27 A HN 0.689 nan 8.150 nan 0.000 0.443 28 G N -1.568 107.114 108.800 -0.197 0.000 2.580 28 G HA2 0.520 4.480 3.960 -0.000 0.000 0.278 28 G HA3 0.520 4.480 3.960 -0.000 0.000 0.278 28 G C -0.731 174.202 174.900 0.055 0.000 1.212 28 G CA -0.309 44.735 45.100 -0.092 0.000 0.939 28 G HN 0.416 nan 8.290 nan 0.000 0.513 29 Q N -1.858 118.048 119.800 0.176 0.000 2.435 29 Q HA 0.606 4.946 4.340 -0.000 0.000 0.282 29 Q C -1.147 175.017 176.000 0.273 0.000 1.020 29 Q CA -0.637 55.288 55.803 0.203 0.000 0.820 29 Q CB 2.796 31.662 28.738 0.213 0.000 1.436 29 Q HN 0.427 nan 8.270 nan 0.000 0.395 30 V N 1.007 121.041 119.914 0.201 0.000 2.709 30 V HA 0.898 5.018 4.120 -0.000 0.000 0.308 30 V C -0.990 175.230 176.094 0.210 0.000 1.062 30 V CA -0.504 61.934 62.300 0.230 0.000 0.901 30 V CB 2.078 33.988 31.823 0.145 0.000 1.003 30 V HN 0.904 nan 8.190 nan 0.000 0.425 31 S N 3.106 118.995 115.700 0.315 0.000 2.627 31 S HA 0.952 5.422 4.470 -0.000 0.000 0.283 31 S C -0.866 173.953 174.600 0.365 0.000 1.127 31 S CA -0.650 57.741 58.200 0.318 0.000 0.863 31 S CB 2.114 65.578 63.200 0.440 0.000 1.121 31 S HN 1.515 nan 8.310 nan 0.000 0.479 32 V N -1.255 118.831 119.914 0.287 0.000 3.007 32 V HA 0.696 4.816 4.120 -0.000 0.000 0.311 32 V C -0.268 175.847 176.094 0.036 0.000 1.120 32 V CA -1.254 61.177 62.300 0.219 0.000 0.980 32 V CB 1.688 33.594 31.823 0.139 0.000 1.033 32 V HN 1.189 nan 8.190 nan 0.000 0.429 33 R N 2.035 122.445 120.500 -0.150 0.000 2.442 33 R HA 0.397 4.737 4.340 -0.000 0.000 0.291 33 R C -1.771 174.553 176.300 0.041 0.000 1.069 33 R CA -0.147 55.745 56.100 -0.346 0.000 1.022 33 R CB 0.468 30.542 30.300 -0.378 0.000 0.976 33 R HN 0.942 nan 8.270 nan 0.000 0.443 34 Y N 4.525 124.787 120.300 -0.063 0.000 2.399 34 Y HA 0.102 4.652 4.550 -0.000 0.000 0.327 34 Y C -0.253 175.710 175.900 0.106 0.000 1.111 34 Y CA -0.362 57.763 58.100 0.042 0.000 1.047 34 Y CB 1.079 39.602 38.460 0.105 0.000 1.259 34 Y HN 0.987 nan 8.280 nan 0.000 0.434 35 Q N 1.839 121.357 119.800 -0.471 0.000 1.932 35 Q HA -0.322 4.018 4.340 -0.000 0.000 0.407 35 Q C 0.186 176.139 176.000 -0.078 0.000 0.787 35 Q CA 2.036 57.622 55.803 -0.361 0.000 0.852 35 Q CB -0.888 27.514 28.738 -0.559 0.000 3.472 35 Q HN 0.919 nan 8.270 nan 0.000 0.793 36 D N 1.049 121.478 120.400 0.048 0.000 2.342 36 D HA 0.219 4.859 4.640 -0.000 0.000 0.221 36 D C 0.817 177.176 176.300 0.097 0.000 1.101 36 D CA 1.100 55.144 54.000 0.074 0.000 0.837 36 D CB 0.613 41.458 40.800 0.076 0.000 0.938 36 D HN 0.454 nan 8.370 nan 0.000 0.508 37 G N 0.415 109.301 108.800 0.143 0.000 3.453 37 G HA2 0.525 4.485 3.960 -0.000 0.000 0.165 37 G HA3 0.525 4.485 3.960 -0.000 0.000 0.165 37 G C -0.654 174.267 174.900 0.036 0.000 1.220 37 G CA -0.033 45.081 45.100 0.022 0.000 1.305 37 G HN 0.307 nan 8.290 nan 0.000 0.695 38 M N -0.663 118.958 119.600 0.036 0.000 2.732 38 M HA 0.696 5.176 4.480 -0.000 0.000 0.272 38 M C -2.206 174.211 176.300 0.195 0.000 1.203 38 M CA -0.765 54.607 55.300 0.120 0.000 0.841 38 M CB 1.970 34.631 32.600 0.101 0.000 1.685 38 M HN 0.275 nan 8.290 nan 0.000 0.492 39 L N 2.414 123.757 121.223 0.200 0.000 2.307 39 L HA 0.783 5.123 4.340 -0.000 0.000 0.284 39 L C -0.856 176.068 176.870 0.090 0.000 1.023 39 L CA -0.618 54.299 54.840 0.127 0.000 0.810 39 L CB 1.880 43.943 42.059 0.005 0.000 1.231 39 L HN 0.711 nan 8.230 nan 0.000 0.423 40 I N 0.986 121.582 120.570 0.044 0.000 2.994 40 I HA 0.420 4.590 4.170 -0.000 0.000 0.306 40 I C 0.082 176.200 176.117 0.002 0.000 1.195 40 I CA -0.368 60.939 61.300 0.012 0.000 1.001 40 I CB 2.781 40.753 38.000 -0.046 0.000 1.244 40 I HN 0.689 nan 8.210 nan 0.000 0.437 41 T N 3.000 117.556 114.554 0.004 0.000 2.898 41 T HA 0.413 4.763 4.350 -0.000 0.000 0.301 41 T C -2.518 172.177 174.700 -0.008 0.000 1.049 41 T CA -1.040 61.069 62.100 0.016 0.000 1.095 41 T CB 0.608 69.496 68.868 0.034 0.000 0.976 41 T HN 0.343 nan 8.240 nan 0.000 0.539 42 P HA 0.254 nan 4.420 nan 0.000 0.278 42 P C -0.080 177.202 177.300 -0.029 0.000 1.266 42 P CA -0.447 62.633 63.100 -0.034 0.000 0.807 42 P CB 0.654 32.334 31.700 -0.032 0.000 1.094 43 T N -1.187 113.347 114.554 -0.034 0.000 2.913 43 T HA 0.484 4.834 4.350 -0.000 0.000 0.287 43 T C 1.040 175.721 174.700 -0.032 0.000 1.008 43 T CA 1.159 63.251 62.100 -0.014 0.000 1.067 43 T CB -0.453 68.420 68.868 0.008 0.000 0.996 43 T HN 0.775 nan 8.240 nan 0.000 0.513 44 G N 3.787 112.572 108.800 -0.025 0.000 4.951 44 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.295 44 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.295 44 G C 0.240 175.106 174.900 -0.057 0.000 1.540 44 G CA -0.107 44.971 45.100 -0.038 0.000 1.044 44 G HN 1.024 nan 8.290 nan 0.000 0.731 45 I N 4.843 125.353 120.570 -0.100 0.000 3.252 45 I HA 0.039 4.209 4.170 -0.000 0.000 0.331 45 I C -1.313 174.747 176.117 -0.094 0.000 1.237 45 I CA -0.214 60.997 61.300 -0.148 0.000 1.436 45 I CB -0.250 37.572 38.000 -0.297 0.000 1.338 45 I HN 0.236 nan 8.210 nan 0.000 0.512 46 P HA -0.067 nan 4.420 nan 0.000 0.269 46 P C 0.365 177.605 177.300 -0.100 0.000 1.209 46 P CA -0.076 62.978 63.100 -0.078 0.000 0.776 46 P CB 0.322 31.941 31.700 -0.135 0.000 0.876 47 Y N 2.132 122.410 120.300 -0.036 0.000 2.193 47 Y HA -0.240 4.310 4.550 0.000 0.000 0.285 47 Y C 1.845 177.739 175.900 -0.010 0.000 1.166 47 Y CA 1.853 59.940 58.100 -0.021 0.000 1.181 47 Y CB -1.215 37.238 38.460 -0.012 0.000 0.976 47 Y HN 0.393 nan 8.280 nan 0.000 0.520 48 E N 0.890 120.634 120.200 -0.761 0.000 2.418 48 E HA -0.128 4.222 4.350 -0.000 0.000 0.197 48 E C 0.905 177.391 176.600 -0.190 0.000 1.026 48 E CA 0.813 56.948 56.400 -0.442 0.000 0.862 48 E CB -0.238 29.120 29.700 -0.570 0.000 0.799 48 E HN 0.454 nan 8.360 nan 0.000 0.518 49 K N 0.733 121.034 120.400 -0.164 0.000 2.374 49 K HA 0.287 4.607 4.320 -0.000 0.000 0.196 49 K C 0.695 177.296 176.600 0.003 0.000 1.023 49 K CA -0.199 56.043 56.287 -0.075 0.000 1.103 49 K CB 0.369 32.807 32.500 -0.102 0.000 0.848 49 K HN 0.200 nan 8.250 nan 0.000 0.528 50 L N 2.487 123.722 121.223 0.020 0.000 2.410 50 L HA 0.058 4.398 4.340 -0.000 0.000 0.273 50 L C 0.753 177.757 176.870 0.223 0.000 1.152 50 L CA 0.185 55.112 54.840 0.146 0.000 0.855 50 L CB 0.588 42.709 42.059 0.104 0.000 1.129 50 L HN 0.126 nan 8.230 nan 0.000 0.463 51 T N -1.586 113.196 114.554 0.380 0.000 2.930 51 T HA 0.309 4.659 4.350 -0.000 0.000 0.290 51 T C 0.729 175.437 174.700 0.014 0.000 1.052 51 T CA -0.863 61.285 62.100 0.081 0.000 1.017 51 T CB 1.903 70.723 68.868 -0.079 0.000 1.137 51 T HN 0.480 nan 8.240 nan 0.000 0.511 52 E N 1.147 121.331 120.200 -0.026 0.000 2.086 52 E HA -0.123 4.227 4.350 -0.000 0.000 0.200 52 E C 2.201 178.766 176.600 -0.060 0.000 1.012 52 E CA 2.113 58.494 56.400 -0.033 0.000 0.812 52 E CB -0.638 29.038 29.700 -0.040 0.000 0.743 52 E HN 0.661 nan 8.360 nan 0.000 0.453 53 S N -0.497 115.123 115.700 -0.133 0.000 2.474 53 S HA -0.101 4.369 4.470 -0.000 0.000 0.235 53 S C 1.333 175.850 174.600 -0.138 0.000 0.997 53 S CA 0.779 58.887 58.200 -0.152 0.000 0.949 53 S CB -0.332 62.747 63.200 -0.201 0.000 0.766 53 S HN 0.430 nan 8.310 nan 0.000 0.517 54 H N 0.212 119.277 119.070 -0.008 0.000 2.502 54 H HA 0.156 4.712 4.556 -0.000 0.000 0.283 54 H C 0.361 175.683 175.328 -0.010 0.000 1.015 54 H CA -0.047 55.996 56.048 -0.009 0.000 1.298 54 H CB 0.137 29.895 29.762 -0.007 0.000 1.411 54 H HN 0.237 nan 8.280 nan 0.000 0.556 55 I N 2.233 122.860 120.570 0.095 0.000 2.710 55 I HA -0.075 4.095 4.170 -0.000 0.000 0.286 55 I C 0.255 176.398 176.117 0.043 0.000 1.181 55 I CA 0.265 61.596 61.300 0.052 0.000 1.430 55 I CB 0.399 38.412 38.000 0.021 0.000 1.367 55 I HN -0.092 nan 8.210 nan 0.000 0.577 56 V N 7.288 127.221 119.914 0.033 0.000 2.435 56 V HA 0.308 4.428 4.120 -0.000 0.000 0.290 56 V C -0.228 175.915 176.094 0.082 0.000 1.030 56 V CA -0.770 61.550 62.300 0.033 0.000 0.881 56 V CB 1.628 33.418 31.823 -0.055 0.000 0.983 56 V HN 0.483 nan 8.190 nan 0.000 0.445 57 F N 6.003 125.946 119.950 -0.012 0.000 2.408 57 F HA 0.717 5.243 4.527 -0.000 0.000 0.344 57 F C -0.337 175.464 175.800 0.002 0.000 1.112 57 F CA -0.837 57.176 58.000 0.021 0.000 1.096 57 F CB 0.830 39.871 39.000 0.067 0.000 1.129 57 F HN 0.336 nan 8.300 nan 0.000 0.486 58 I N 6.266 126.273 120.570 -0.938 0.000 2.418 58 I HA 0.209 4.379 4.170 -0.000 0.000 0.287 58 I C -0.728 174.739 176.117 -1.085 0.000 1.008 58 I CA -0.967 59.860 61.300 -0.788 0.000 1.104 58 I CB 1.496 39.183 38.000 -0.521 0.000 1.264 58 I HN 0.600 nan 8.210 nan 0.000 0.438 59 D N 4.545 124.476 120.400 -0.781 0.000 2.414 59 D HA 0.104 4.744 4.640 -0.000 0.000 0.259 59 D C 1.436 177.634 176.300 -0.170 0.000 1.269 59 D CA -0.391 53.357 54.000 -0.420 0.000 1.028 59 D CB 0.498 41.257 40.800 -0.068 0.000 1.093 59 D HN 0.555 nan 8.370 nan 0.000 0.545 60 G N -1.067 107.717 108.800 -0.028 0.000 2.509 60 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.218 60 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.218 60 G C 1.065 175.989 174.900 0.040 0.000 1.124 60 G CA 0.166 45.282 45.100 0.027 0.000 0.776 60 G HN 0.447 nan 8.290 nan 0.000 0.547 61 N N 0.442 119.152 118.700 0.015 0.000 2.412 61 N HA 0.080 4.820 4.740 -0.000 0.000 0.184 61 N C 1.717 177.252 175.510 0.042 0.000 1.101 61 N CA 0.924 53.991 53.050 0.028 0.000 0.881 61 N CB 0.361 38.853 38.487 0.008 0.000 0.969 61 N HN 0.399 nan 8.380 nan 0.000 0.459 62 G N 0.981 109.783 108.800 0.004 0.000 2.141 62 G HA2 -0.268 3.691 3.960 -0.000 0.000 0.231 62 G HA3 -0.268 3.691 3.960 -0.000 0.000 0.231 62 G C 0.063 174.826 174.900 -0.228 0.000 0.984 62 G CA -0.045 45.042 45.100 -0.021 0.000 0.660 62 G HN 0.388 nan 8.290 nan 0.000 0.525 63 K N 0.987 121.265 120.400 -0.202 0.000 2.258 63 K HA 0.459 4.778 4.320 -0.000 0.000 0.284 63 K C 0.554 176.970 176.600 -0.306 0.000 1.051 63 K CA -0.373 55.763 56.287 -0.251 0.000 0.923 63 K CB 0.260 32.663 32.500 -0.162 0.000 1.046 63 K HN 0.623 nan 8.250 nan 0.000 0.474 64 H N 0.792 119.689 119.070 -0.289 0.000 2.525 64 H HA 0.285 4.840 4.556 -0.000 0.000 0.340 64 H C -0.657 174.598 175.328 -0.122 0.000 1.168 64 H CA -0.857 55.021 56.048 -0.283 0.000 1.247 64 H CB 0.586 30.129 29.762 -0.364 0.000 1.568 64 H HN 0.497 nan 8.280 nan 0.000 0.536 65 E N 0.678 120.966 120.200 0.146 0.000 2.508 65 E HA -0.115 4.234 4.350 -0.000 0.000 0.266 65 E C 0.004 176.710 176.600 0.178 0.000 1.010 65 E CA 0.205 56.697 56.400 0.153 0.000 0.955 65 E CB 0.558 30.358 29.700 0.167 0.000 0.946 65 E HN 0.616 nan 8.360 nan 0.000 0.454 66 E N 0.847 121.099 120.200 0.086 0.000 2.415 66 E HA -0.024 4.326 4.350 -0.000 0.000 0.263 66 E C 0.618 177.271 176.600 0.087 0.000 0.995 66 E CA 0.798 57.239 56.400 0.068 0.000 0.915 66 E CB 0.365 30.084 29.700 0.032 0.000 0.951 66 E HN 0.757 nan 8.360 nan 0.000 0.449 67 G N 4.101 112.957 108.800 0.095 0.000 2.162 67 G HA2 -0.273 3.686 3.960 -0.000 0.000 0.260 67 G HA3 -0.273 3.686 3.960 -0.000 0.000 0.260 67 G C -0.093 174.842 174.900 0.058 0.000 0.976 67 G CA 0.656 45.797 45.100 0.069 0.000 0.655 67 G HN 0.502 nan 8.290 nan 0.000 0.533 68 K N -0.449 119.988 120.400 0.062 0.000 2.318 68 K HA 0.712 5.032 4.320 -0.000 0.000 0.249 68 K C -0.941 175.558 176.600 -0.168 0.000 0.942 68 K CA -1.090 55.191 56.287 -0.011 0.000 0.808 68 K CB 2.156 34.661 32.500 0.007 0.000 1.189 68 K HN -0.022 nan 8.250 nan 0.000 0.428 69 L N 3.979 125.089 121.223 -0.188 0.000 2.316 69 L HA 0.390 4.730 4.340 -0.000 0.000 0.280 69 L C -2.183 174.531 176.870 -0.260 0.000 1.006 69 L CA -2.305 52.356 54.840 -0.299 0.000 0.836 69 L CB 0.976 42.953 42.059 -0.136 0.000 1.221 69 L HN 0.442 nan 8.230 nan 0.000 0.418 70 P HA 0.046 nan 4.420 nan 0.000 0.273 70 P C 0.102 177.365 177.300 -0.062 0.000 1.250 70 P CA -0.320 62.641 63.100 -0.231 0.000 0.793 70 P CB 0.730 32.189 31.700 -0.402 0.000 1.011 71 S N 0.089 115.794 115.700 0.008 0.000 2.558 71 S HA -0.029 4.441 4.470 -0.000 0.000 0.287 71 S C 1.647 176.355 174.600 0.179 0.000 1.321 71 S CA 0.304 58.546 58.200 0.070 0.000 1.048 71 S CB -0.360 62.868 63.200 0.047 0.000 0.844 71 S HN 0.513 nan 8.310 nan 0.000 0.512 72 S N 2.579 118.371 115.700 0.154 0.000 2.474 72 S HA -0.025 4.445 4.470 -0.000 0.000 0.235 72 S C 0.758 175.432 174.600 0.124 0.000 0.997 72 S CA 0.849 59.171 58.200 0.204 0.000 0.949 72 S CB -0.366 62.983 63.200 0.247 0.000 0.766 72 S HN 0.851 nan 8.310 nan 0.000 0.517 73 E N 1.008 121.223 120.200 0.025 0.000 2.496 73 E HA 0.079 4.429 4.350 -0.000 0.000 0.202 73 E C 1.044 177.433 176.600 -0.352 0.000 1.021 73 E CA -0.296 55.921 56.400 -0.304 0.000 1.015 73 E CB -0.140 29.384 29.700 -0.293 0.000 1.102 73 E HN 0.863 nan 8.360 nan 0.000 0.452 74 W N 1.094 122.290 121.300 -0.174 0.000 2.388 74 W HA -0.084 4.576 4.660 -0.000 0.000 0.294 74 W C 1.258 177.764 176.519 -0.023 0.000 1.212 74 W CA 0.227 57.505 57.345 -0.111 0.000 1.271 74 W CB -0.671 28.733 29.460 -0.093 0.000 1.126 74 W HN 0.004 nan 8.180 nan 0.000 0.535 75 R N 0.918 120.733 120.500 -1.141 0.000 2.117 75 R HA -0.203 4.137 4.340 -0.000 0.000 0.243 75 R C 2.207 178.336 176.300 -0.285 0.000 1.143 75 R CA 2.479 57.974 56.100 -1.009 0.000 0.968 75 R CB -0.993 28.667 30.300 -1.067 0.000 0.863 75 R HN 0.385 nan 8.270 nan 0.000 0.444 76 F N -1.175 118.665 119.950 -0.183 0.000 2.661 76 F HA 0.074 4.601 4.527 -0.000 0.000 0.298 76 F C 1.600 177.316 175.800 -0.140 0.000 1.137 76 F CA 0.287 58.189 58.000 -0.163 0.000 1.454 76 F CB -0.984 37.885 39.000 -0.217 0.000 1.103 76 F HN -0.018 nan 8.300 nan 0.000 0.577 77 H N -0.356 118.867 119.070 0.255 0.000 2.363 77 H HA -0.073 4.483 4.556 -0.000 0.000 0.301 77 H C 1.938 177.309 175.328 0.072 0.000 1.074 77 H CA 1.866 57.991 56.048 0.128 0.000 1.354 77 H CB -0.076 29.828 29.762 0.235 0.000 1.397 77 H HN 0.331 nan 8.280 nan 0.000 0.516 78 M N 0.982 120.799 119.600 0.361 0.000 2.159 78 M HA -0.055 4.424 4.480 -0.000 0.000 0.263 78 M C 2.445 178.864 176.300 0.198 0.000 1.063 78 M CA 1.363 56.877 55.300 0.357 0.000 1.110 78 M CB -0.217 32.606 32.600 0.372 0.000 1.374 78 M HN 0.206 nan 8.290 nan 0.000 0.411 79 A N -0.424 122.455 122.820 0.098 0.000 1.933 79 A HA 0.030 4.350 4.320 -0.000 0.000 0.218 79 A C 2.336 179.919 177.584 -0.000 0.000 1.175 79 A CA 1.870 53.931 52.037 0.039 0.000 0.628 79 A CB -1.319 17.688 19.000 0.011 0.000 0.814 79 A HN 0.596 nan 8.150 nan 0.000 0.444 80 A N -1.215 121.556 122.820 -0.083 0.000 1.902 80 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 80 A C 2.070 179.587 177.584 -0.112 0.000 1.181 80 A CA 1.588 53.519 52.037 -0.177 0.000 0.623 80 A CB -0.804 17.982 19.000 -0.357 0.000 0.818 80 A HN 0.554 nan 8.150 nan 0.000 0.443 81 Y N 0.138 120.487 120.300 0.082 0.000 2.242 81 Y HA -0.168 4.381 4.550 -0.000 0.000 0.291 81 Y C 2.646 178.586 175.900 0.067 0.000 1.137 81 Y CA 1.559 59.710 58.100 0.085 0.000 1.181 81 Y CB -0.575 37.954 38.460 0.115 0.000 0.989 81 Y HN 0.431 nan 8.280 nan 0.000 0.527 82 Q N -1.381 118.539 119.800 0.200 0.000 2.311 82 Q HA -0.105 4.235 4.340 -0.000 0.000 0.203 82 Q C 2.429 178.477 176.000 0.080 0.000 0.954 82 Q CA 1.233 57.112 55.803 0.127 0.000 0.885 82 Q CB -0.102 28.700 28.738 0.106 0.000 0.963 82 Q HN 0.334 nan 8.270 nan 0.000 0.471 83 S N 0.133 115.867 115.700 0.056 0.000 2.425 83 S HA 0.047 4.517 4.470 -0.000 0.000 0.225 83 S C 0.556 175.177 174.600 0.035 0.000 1.024 83 S CA 0.128 58.346 58.200 0.030 0.000 0.951 83 S CB 0.303 63.504 63.200 0.000 0.000 0.796 83 S HN 0.147 nan 8.310 nan 0.000 0.498 84 R N 1.016 121.545 120.500 0.050 0.000 2.415 84 R HA 0.303 4.643 4.340 -0.000 0.000 0.292 84 R C -2.509 173.851 176.300 0.101 0.000 1.295 84 R CA -1.810 54.325 56.100 0.058 0.000 1.137 84 R CB 1.444 31.766 30.300 0.037 0.000 1.135 84 R HN 0.200 nan 8.270 nan 0.000 0.560 85 P HA -0.210 nan 4.420 nan 0.000 0.218 85 P C 0.753 178.113 177.300 0.099 0.000 1.148 85 P CA 1.239 64.396 63.100 0.095 0.000 0.822 85 P CB 0.227 31.967 31.700 0.066 0.000 0.784 86 D N -0.240 120.212 120.400 0.086 0.000 2.264 86 D HA -0.060 4.579 4.640 -0.000 0.000 0.208 86 D C 0.712 177.078 176.300 0.110 0.000 0.966 86 D CA 0.322 54.372 54.000 0.083 0.000 0.864 86 D CB -0.798 40.041 40.800 0.065 0.000 0.933 86 D HN 0.056 nan 8.370 nan 0.000 0.499 87 A N 0.696 123.602 122.820 0.143 0.000 2.454 87 A HA 0.197 4.517 4.320 -0.000 0.000 0.260 87 A C 0.675 178.441 177.584 0.304 0.000 1.106 87 A CA -0.459 51.691 52.037 0.190 0.000 0.780 87 A CB 0.233 19.323 19.000 0.150 0.000 1.044 87 A HN 0.105 nan 8.150 nan 0.000 0.498 88 N N 0.594 119.455 118.700 0.267 0.000 2.181 88 N HA 0.295 5.035 4.740 -0.000 0.000 0.207 88 N C -0.090 175.624 175.510 0.339 0.000 1.182 88 N CA 0.880 54.083 53.050 0.255 0.000 0.893 88 N CB 0.905 39.475 38.487 0.139 0.000 1.032 88 N HN 0.775 nan 8.380 nan 0.000 0.513 89 A N 0.279 123.312 122.820 0.355 0.000 2.515 89 A HA 0.719 5.039 4.320 -0.000 0.000 0.298 89 A C -1.195 176.530 177.584 0.235 0.000 1.059 89 A CA -0.457 51.774 52.037 0.324 0.000 0.698 89 A CB 1.724 20.848 19.000 0.206 0.000 1.289 89 A HN -0.136 nan 8.150 nan 0.000 0.404 90 V N 1.436 121.490 119.914 0.232 0.000 2.638 90 V HA 0.581 4.701 4.120 -0.000 0.000 0.306 90 V C -0.740 175.452 176.094 0.164 0.000 1.052 90 V CA -0.561 61.789 62.300 0.084 0.000 0.885 90 V CB 1.824 33.585 31.823 -0.103 0.000 0.999 90 V HN 0.750 nan 8.190 nan 0.000 0.424 91 V N 3.786 123.755 119.914 0.092 0.000 2.448 91 V HA 0.525 4.645 4.120 -0.000 0.000 0.295 91 V C -0.844 175.329 176.094 0.132 0.000 1.025 91 V CA -0.571 61.811 62.300 0.136 0.000 0.859 91 V CB 1.766 33.643 31.823 0.090 0.000 0.988 91 V HN 0.995 nan 8.190 nan 0.000 0.431 92 H N 4.751 123.887 119.070 0.111 0.000 2.572 92 H HA 0.793 5.349 4.556 -0.000 0.000 0.359 92 H C -0.541 174.868 175.328 0.136 0.000 1.134 92 H CA -0.636 55.472 56.048 0.100 0.000 1.187 92 H CB 1.657 31.565 29.762 0.243 0.000 1.597 92 H HN 0.843 nan 8.280 nan 0.000 0.524 93 N N 0.873 119.305 118.700 -0.447 0.000 3.020 93 N HA 0.170 4.910 4.740 -0.000 0.000 0.248 93 N C -1.533 173.884 175.510 -0.155 0.000 1.480 93 N CA -0.857 51.989 53.050 -0.340 0.000 0.874 93 N CB 0.999 39.407 38.487 -0.131 0.000 1.433 93 N HN 0.721 nan 8.380 nan 0.000 0.530 94 H N -0.828 118.128 119.070 -0.190 0.000 2.474 94 H HA 0.576 5.132 4.556 -0.000 0.000 0.250 94 H C -0.308 174.985 175.328 -0.059 0.000 1.307 94 H CA -0.918 55.087 56.048 -0.072 0.000 1.058 94 H CB 0.462 30.211 29.762 -0.021 0.000 1.693 94 H HN 0.714 nan 8.280 nan 0.000 0.552 95 A N 1.335 124.179 122.820 0.040 0.000 2.540 95 A HA 0.043 4.363 4.320 -0.000 0.000 0.239 95 A C 1.823 179.395 177.584 -0.020 0.000 1.061 95 A CA 0.177 52.217 52.037 0.004 0.000 0.758 95 A CB 0.196 19.199 19.000 0.006 0.000 0.991 95 A HN 0.502 nan 8.150 nan 0.000 0.502 96 V N 1.164 121.023 119.914 -0.091 0.000 2.295 96 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 96 V C 1.809 177.769 176.094 -0.224 0.000 1.049 96 V CA 2.569 64.754 62.300 -0.191 0.000 1.024 96 V CB -1.682 29.951 31.823 -0.316 0.000 0.648 96 V HN 0.954 nan 8.190 nan 0.000 0.447 97 H N -0.617 118.440 119.070 -0.022 0.000 2.357 97 H HA -0.044 4.512 4.556 -0.000 0.000 0.301 97 H C 2.489 177.803 175.328 -0.023 0.000 1.082 97 H CA 2.122 58.153 56.048 -0.028 0.000 1.342 97 H CB -0.689 29.048 29.762 -0.041 0.000 1.389 97 H HN 0.469 nan 8.280 nan 0.000 0.511 98 C N 0.272 119.618 119.300 0.076 0.000 2.413 98 C HA -0.186 4.274 4.460 -0.000 0.000 0.276 98 C C 2.818 177.817 174.990 0.014 0.000 1.236 98 C CA 1.807 60.843 59.018 0.030 0.000 1.735 98 C CB -0.828 26.915 27.740 0.005 0.000 2.031 98 C HN 0.653 nan 8.230 nan 0.000 0.474 99 T N 0.969 115.525 114.554 0.005 0.000 2.788 99 T HA -0.112 4.238 4.350 -0.000 0.000 0.268 99 T C 2.074 176.762 174.700 -0.019 0.000 1.044 99 T CA 1.566 63.664 62.100 -0.003 0.000 1.139 99 T CB -0.416 68.452 68.868 -0.001 0.000 0.867 99 T HN 0.653 nan 8.240 nan 0.000 0.454 100 A N 1.074 123.880 122.820 -0.024 0.000 1.902 100 A HA -0.050 4.270 4.320 -0.000 0.000 0.217 100 A C 2.570 180.139 177.584 -0.025 0.000 1.181 100 A CA 1.347 53.367 52.037 -0.029 0.000 0.623 100 A CB -0.980 18.004 19.000 -0.028 0.000 0.818 100 A HN 0.369 nan 8.150 nan 0.000 0.443 101 V N 0.864 120.782 119.914 0.007 0.000 2.407 101 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 101 V C 2.947 179.032 176.094 -0.015 0.000 1.055 101 V CA 2.252 64.566 62.300 0.024 0.000 1.049 101 V CB -0.926 30.956 31.823 0.098 0.000 0.662 101 V HN 0.822 nan 8.190 nan 0.000 0.455 102 S N -0.018 115.662 115.700 -0.033 0.000 2.423 102 S HA -0.109 4.361 4.470 -0.000 0.000 0.231 102 S C 1.919 176.412 174.600 -0.178 0.000 1.014 102 S CA 1.349 59.507 58.200 -0.069 0.000 0.965 102 S CB -0.590 62.591 63.200 -0.031 0.000 0.785 102 S HN 0.555 nan 8.310 nan 0.000 0.495 103 I N 1.101 121.558 120.570 -0.188 0.000 2.394 103 I HA -0.063 4.107 4.170 -0.000 0.000 0.251 103 I C 2.012 177.962 176.117 -0.278 0.000 1.136 103 I CA 1.008 62.108 61.300 -0.334 0.000 1.425 103 I CB -0.250 37.667 38.000 -0.138 0.000 1.079 103 I HN 0.304 nan 8.210 nan 0.000 0.425 104 L N 0.132 121.269 121.223 -0.144 0.000 2.478 104 L HA -0.026 4.314 4.340 -0.000 0.000 0.223 104 L C 0.623 177.445 176.870 -0.081 0.000 1.140 104 L CA 0.189 54.974 54.840 -0.091 0.000 0.842 104 L CB -0.618 41.406 42.059 -0.058 0.000 0.953 104 L HN 0.374 nan 8.230 nan 0.000 0.452 105 N N 1.383 120.018 118.700 -0.108 0.000 2.727 105 N HA -0.201 4.539 4.740 -0.000 0.000 0.251 105 N C -0.325 175.170 175.510 -0.025 0.000 1.040 105 N CA 0.557 53.561 53.050 -0.076 0.000 0.712 105 N CB -0.485 37.959 38.487 -0.072 0.000 0.912 105 N HN 0.327 nan 8.380 nan 0.000 0.545 106 R N -0.204 120.299 120.500 0.005 0.000 2.711 106 R HA 0.537 4.877 4.340 -0.000 0.000 0.284 106 R C 0.224 176.545 176.300 0.035 0.000 0.968 106 R CA -0.401 55.729 56.100 0.051 0.000 0.924 106 R CB 1.376 31.766 30.300 0.151 0.000 1.162 106 R HN 0.396 nan 8.270 nan 0.000 0.465 107 S N 1.811 117.514 115.700 0.005 0.000 2.603 107 S HA 0.377 4.846 4.470 -0.000 0.000 0.268 107 S C 0.482 175.016 174.600 -0.111 0.000 1.317 107 S CA -0.690 57.483 58.200 -0.045 0.000 1.012 107 S CB 0.666 63.831 63.200 -0.058 0.000 0.926 107 S HN 0.430 nan 8.310 nan 0.000 0.539 108 I N 3.293 123.756 120.570 -0.179 0.000 2.312 108 I HA 0.327 4.497 4.170 -0.000 0.000 0.291 108 I C -1.922 173.982 176.117 -0.355 0.000 1.031 108 I CA -2.265 58.796 61.300 -0.399 0.000 1.293 108 I CB 1.214 39.055 38.000 -0.265 0.000 1.403 108 I HN 0.516 nan 8.210 nan 0.000 0.484 109 P HA 0.178 nan 4.420 nan 0.000 0.297 109 P C -0.497 176.682 177.300 -0.203 0.000 1.307 109 P CA -0.661 62.284 63.100 -0.259 0.000 0.773 109 P CB 0.908 32.474 31.700 -0.224 0.000 1.265 110 A N 0.995 123.748 122.820 -0.112 0.000 3.051 110 A HA 0.148 4.468 4.320 -0.000 0.000 0.257 110 A C 1.442 179.003 177.584 -0.038 0.000 1.785 110 A CA -0.353 51.647 52.037 -0.062 0.000 1.420 110 A CB -1.956 17.021 19.000 -0.038 0.000 1.063 110 A HN 0.551 nan 8.150 nan 0.000 0.630 111 I N -2.743 117.801 120.570 -0.045 0.000 3.251 111 I HA 0.147 4.317 4.170 -0.000 0.000 0.277 111 I C 0.653 176.816 176.117 0.078 0.000 1.268 111 I CA 0.568 61.874 61.300 0.011 0.000 1.449 111 I CB -0.079 37.931 38.000 0.016 0.000 1.083 111 I HN 0.515 nan 8.210 nan 0.000 0.464 112 H N 0.337 119.386 119.070 -0.036 0.000 3.046 112 H HA 0.138 4.694 4.556 -0.000 0.000 0.363 112 H C -0.370 174.945 175.328 -0.022 0.000 1.203 112 H CA -0.628 55.401 56.048 -0.031 0.000 1.169 112 H CB 1.660 31.362 29.762 -0.100 0.000 1.851 112 H HN 0.138 nan 8.280 nan 0.000 0.546 113 Y N 1.901 122.066 120.300 -0.225 0.000 2.497 113 Y HA -0.010 4.540 4.550 -0.000 0.000 0.292 113 Y C 1.587 177.586 175.900 0.166 0.000 1.137 113 Y CA 0.594 58.661 58.100 -0.054 0.000 1.285 113 Y CB -0.128 38.249 38.460 -0.138 0.000 0.991 113 Y HN 0.310 nan 8.280 nan 0.000 0.556 114 M N 0.391 119.950 119.600 -0.069 0.000 2.630 114 M HA -0.040 4.439 4.480 -0.000 0.000 0.254 114 M C 1.900 178.269 176.300 0.116 0.000 1.092 114 M CA 0.596 55.939 55.300 0.073 0.000 1.087 114 M CB -0.906 31.645 32.600 -0.081 0.000 1.453 114 M HN 0.561 nan 8.290 nan 0.000 0.509 115 I N 1.127 121.742 120.570 0.076 0.000 2.399 115 I HA -0.251 3.919 4.170 -0.000 0.000 0.254 115 I C 2.234 178.404 176.117 0.088 0.000 1.146 115 I CA 1.384 62.705 61.300 0.035 0.000 1.412 115 I CB -0.112 37.889 38.000 0.002 0.000 1.076 115 I HN 0.241 nan 8.210 nan 0.000 0.432 116 A N 0.252 123.166 122.820 0.157 0.000 2.125 116 A HA -0.040 4.280 4.320 -0.000 0.000 0.219 116 A C 2.460 180.256 177.584 0.354 0.000 1.156 116 A CA 1.308 53.459 52.037 0.190 0.000 0.671 116 A CB -1.026 17.995 19.000 0.034 0.000 0.794 116 A HN 0.537 nan 8.150 nan 0.000 0.459 117 A N -0.171 122.899 122.820 0.417 0.000 1.978 117 A HA 0.125 4.445 4.320 -0.000 0.000 0.220 117 A C 2.181 179.887 177.584 0.204 0.000 1.170 117 A CA 1.819 54.055 52.037 0.332 0.000 0.636 117 A CB -0.627 18.539 19.000 0.276 0.000 0.810 117 A HN 1.114 nan 8.150 nan 0.000 0.448 118 A N -2.330 120.563 122.820 0.120 0.000 2.307 118 A HA 0.449 4.769 4.320 -0.000 0.000 0.218 118 A C 1.629 179.253 177.584 0.068 0.000 1.228 118 A CA 1.103 53.180 52.037 0.067 0.000 0.857 118 A CB -0.668 18.337 19.000 0.009 0.000 0.897 118 A HN 1.813 nan 8.150 nan 0.000 0.495 119 G N -2.993 105.867 108.800 0.099 0.000 2.201 119 G HA2 0.176 4.136 3.960 -0.000 0.000 0.212 119 G HA3 0.176 4.136 3.960 -0.000 0.000 0.212 119 G C 0.693 175.627 174.900 0.056 0.000 0.994 119 G CA 0.198 45.347 45.100 0.082 0.000 0.644 119 G HN 1.698 nan 8.290 nan 0.000 0.508 120 G N -0.107 108.718 108.800 0.042 0.000 2.772 120 G HA2 0.549 4.509 3.960 -0.000 0.000 0.284 120 G HA3 0.549 4.509 3.960 -0.000 0.000 0.284 120 G C 0.137 175.040 174.900 0.006 0.000 1.217 120 G CA 0.645 45.755 45.100 0.017 0.000 0.831 120 G HN 0.907 nan 8.290 nan 0.000 0.523 121 N N -0.417 118.276 118.700 -0.011 0.000 2.251 121 N HA 0.243 4.982 4.740 -0.000 0.000 0.217 121 N C 0.189 175.674 175.510 -0.041 0.000 1.124 121 N CA 0.524 53.560 53.050 -0.023 0.000 0.843 121 N CB 0.401 38.873 38.487 -0.026 0.000 1.024 121 N HN 0.809 nan 8.380 nan 0.000 0.501 122 S N -0.865 114.809 115.700 -0.043 0.000 2.615 122 S HA 0.566 5.036 4.470 -0.000 0.000 0.269 122 S C -1.445 173.117 174.600 -0.064 0.000 1.161 122 S CA -1.042 57.117 58.200 -0.069 0.000 0.817 122 S CB 1.171 64.332 63.200 -0.066 0.000 1.131 122 S HN -0.049 nan 8.310 nan 0.000 0.467 123 I N 2.561 123.080 120.570 -0.085 0.000 2.382 123 I HA 0.502 4.672 4.170 -0.000 0.000 0.285 123 I C -2.369 173.705 176.117 -0.072 0.000 1.007 123 I CA -2.336 58.919 61.300 -0.076 0.000 1.142 123 I CB 1.110 39.059 38.000 -0.086 0.000 1.289 123 I HN 0.518 nan 8.210 nan 0.000 0.453 124 P HA 0.134 nan 4.420 nan 0.000 0.274 124 P C -0.607 176.658 177.300 -0.059 0.000 1.256 124 P CA -0.365 62.701 63.100 -0.056 0.000 0.795 124 P CB 1.614 33.284 31.700 -0.050 0.000 1.038 125 C N 1.348 120.615 119.300 -0.055 0.000 2.407 125 C HA 0.717 5.177 4.460 -0.000 0.000 0.328 125 C C 0.224 175.172 174.990 -0.069 0.000 1.137 125 C CA -0.266 58.717 59.018 -0.058 0.000 1.390 125 C CB -0.666 27.048 27.740 -0.045 0.000 1.989 125 C HN 0.681 nan 8.230 nan 0.000 0.432 126 A N 7.522 130.291 122.820 -0.084 0.000 2.371 126 A HA 0.704 5.023 4.320 -0.000 0.000 0.257 126 A C -2.490 175.007 177.584 -0.146 0.000 1.089 126 A CA -0.883 51.087 52.037 -0.111 0.000 0.794 126 A CB 0.083 19.028 19.000 -0.092 0.000 1.029 126 A HN 0.732 nan 8.150 nan 0.000 0.488 127 P HA 0.056 nan 4.420 nan 0.000 0.269 127 P C -0.582 176.605 177.300 -0.188 0.000 1.215 127 P CA 0.175 63.110 63.100 -0.274 0.000 0.780 127 P CB 0.169 31.569 31.700 -0.499 0.000 0.898 128 Y N 2.163 122.422 120.300 -0.068 0.000 2.597 128 Y HA 0.328 4.877 4.550 -0.000 0.000 0.336 128 Y C -0.062 175.892 175.900 0.090 0.000 1.216 128 Y CA 0.479 58.615 58.100 0.060 0.000 1.463 128 Y CB 0.054 38.597 38.460 0.139 0.000 1.303 128 Y HN 0.520 nan 8.280 nan 0.000 0.576 129 A N 3.729 126.075 122.820 -0.790 0.000 2.574 129 A HA 0.481 4.801 4.320 -0.000 0.000 0.297 129 A C -0.559 176.577 177.584 -0.745 0.000 1.062 129 A CA -0.763 50.966 52.037 -0.513 0.000 0.686 129 A CB 0.627 19.599 19.000 -0.047 0.000 1.285 129 A HN 0.663 nan 8.150 nan 0.000 0.403 130 T N 2.436 116.764 114.554 -0.377 0.000 2.933 130 T HA 0.331 4.681 4.350 -0.000 0.000 0.306 130 T C 0.411 175.044 174.700 -0.112 0.000 1.045 130 T CA 0.868 62.869 62.100 -0.166 0.000 1.143 130 T CB -0.658 68.148 68.868 -0.103 0.000 1.003 130 T HN 0.957 nan 8.240 nan 0.000 0.540 131 F N 0.581 120.520 119.950 -0.018 0.000 2.595 131 F HA 0.406 4.933 4.527 -0.000 0.000 0.359 131 F C 1.247 177.013 175.800 -0.057 0.000 1.147 131 F CA -0.402 57.624 58.000 0.043 0.000 1.341 131 F CB -0.442 38.616 39.000 0.097 0.000 1.104 131 F HN 0.787 nan 8.300 nan 0.000 0.603 132 G N 1.499 110.232 108.800 -0.112 0.000 2.162 132 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.260 132 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.260 132 G C 0.139 174.848 174.900 -0.318 0.000 0.976 132 G CA 0.378 45.300 45.100 -0.296 0.000 0.655 132 G HN 1.332 nan 8.290 nan 0.000 0.533 133 T N -3.245 111.161 114.554 -0.247 0.000 2.944 133 T HA 0.711 5.061 4.350 -0.000 0.000 0.284 133 T C 1.082 175.672 174.700 -0.182 0.000 1.010 133 T CA -0.192 61.784 62.100 -0.206 0.000 1.025 133 T CB 2.059 70.826 68.868 -0.169 0.000 1.079 133 T HN 0.042 nan 8.240 nan 0.000 0.516 134 R N 0.035 120.440 120.500 -0.160 0.000 2.115 134 R HA 0.041 4.381 4.340 -0.000 0.000 0.226 134 R C 2.377 178.591 176.300 -0.144 0.000 1.100 134 R CA 1.279 57.294 56.100 -0.143 0.000 0.980 134 R CB -0.533 29.699 30.300 -0.114 0.000 0.875 134 R HN 0.884 nan 8.270 nan 0.000 0.445 135 E N 0.044 120.157 120.200 -0.146 0.000 2.051 135 E HA -0.207 4.143 4.350 -0.000 0.000 0.192 135 E C 1.783 178.245 176.600 -0.230 0.000 0.991 135 E CA 1.048 57.327 56.400 -0.201 0.000 0.799 135 E CB -0.090 29.532 29.700 -0.130 0.000 0.748 135 E HN 0.303 nan 8.360 nan 0.000 0.449 136 L N 0.510 121.681 121.223 -0.087 0.000 2.046 136 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 136 L C 2.478 179.357 176.870 0.015 0.000 1.077 136 L CA 1.126 55.981 54.840 0.026 0.000 0.747 136 L CB -0.229 41.862 42.059 0.054 0.000 0.896 136 L HN 0.138 nan 8.230 nan 0.000 0.432 137 S N -0.247 115.433 115.700 -0.034 0.000 2.370 137 S HA -0.234 4.235 4.470 -0.000 0.000 0.226 137 S C 1.667 176.227 174.600 -0.066 0.000 1.033 137 S CA 1.546 59.729 58.200 -0.028 0.000 1.011 137 S CB -0.111 63.042 63.200 -0.078 0.000 0.852 137 S HN 0.475 nan 8.310 nan 0.000 0.457 138 E N -0.099 120.017 120.200 -0.139 0.000 2.072 138 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 138 E C 1.856 178.381 176.600 -0.126 0.000 0.985 138 E CA 1.117 57.421 56.400 -0.160 0.000 0.801 138 E CB -0.135 29.425 29.700 -0.234 0.000 0.750 138 E HN 0.662 nan 8.360 nan 0.000 0.452 139 H N -0.597 118.444 119.070 -0.050 0.000 2.353 139 H HA -0.099 4.456 4.556 -0.000 0.000 0.300 139 H C 2.171 177.451 175.328 -0.080 0.000 1.090 139 H CA 1.174 57.188 56.048 -0.057 0.000 1.327 139 H CB 0.135 29.863 29.762 -0.058 0.000 1.383 139 H HN -0.024 nan 8.280 nan 0.000 0.508 140 V N 0.811 120.734 119.914 0.015 0.000 2.343 140 V HA -0.283 3.837 4.120 -0.000 0.000 0.247 140 V C 2.596 178.644 176.094 -0.076 0.000 1.051 140 V CA 1.644 63.889 62.300 -0.092 0.000 1.036 140 V CB -0.849 30.864 31.823 -0.183 0.000 0.654 140 V HN 0.572 nan 8.190 nan 0.000 0.451 141 A N -0.333 122.457 122.820 -0.051 0.000 1.902 141 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 141 A C 2.160 179.729 177.584 -0.026 0.000 1.181 141 A CA 2.134 54.148 52.037 -0.039 0.000 0.623 141 A CB -0.560 18.423 19.000 -0.028 0.000 0.818 141 A HN 0.465 nan 8.150 nan 0.000 0.443 142 L N -0.429 120.786 121.223 -0.012 0.000 2.093 142 L HA -0.001 4.339 4.340 -0.000 0.000 0.208 142 L C 2.627 179.492 176.870 -0.008 0.000 1.085 142 L CA 2.068 56.907 54.840 -0.000 0.000 0.755 142 L CB -0.597 41.476 42.059 0.023 0.000 0.904 142 L HN 0.320 nan 8.230 nan 0.000 0.435 143 A N -0.780 122.029 122.820 -0.017 0.000 1.969 143 A HA -0.077 4.243 4.320 -0.000 0.000 0.218 143 A C 2.095 179.653 177.584 -0.044 0.000 1.169 143 A CA 1.551 53.567 52.037 -0.035 0.000 0.635 143 A CB -0.752 18.214 19.000 -0.056 0.000 0.810 143 A HN 0.475 nan 8.150 nan 0.000 0.445 144 L N -0.721 120.471 121.223 -0.052 0.000 2.591 144 L HA 0.007 4.347 4.340 -0.000 0.000 0.228 144 L C 1.972 178.827 176.870 -0.025 0.000 1.133 144 L CA 0.061 54.871 54.840 -0.050 0.000 0.880 144 L CB -0.186 41.829 42.059 -0.073 0.000 1.033 144 L HN 0.268 nan 8.230 nan 0.000 0.450 145 K N 1.530 121.920 120.400 -0.017 0.000 2.063 145 K HA -0.136 4.184 4.320 -0.000 0.000 0.208 145 K C 1.034 177.634 176.600 0.001 0.000 1.048 145 K CA 1.497 57.781 56.287 -0.005 0.000 0.928 145 K CB -0.116 32.382 32.500 -0.002 0.000 0.713 145 K HN 0.478 nan 8.250 nan 0.000 0.442 146 N N -0.255 118.444 118.700 -0.002 0.000 2.241 146 N HA 0.044 4.784 4.740 -0.000 0.000 0.238 146 N C -0.346 175.166 175.510 0.004 0.000 1.244 146 N CA -0.229 52.824 53.050 0.004 0.000 0.880 146 N CB 0.633 39.122 38.487 0.003 0.000 1.179 146 N HN -0.144 nan 8.380 nan 0.000 0.513 147 R N 0.054 120.551 120.500 -0.004 0.000 2.740 147 R HA 0.361 4.701 4.340 -0.000 0.000 0.273 147 R C 0.009 176.304 176.300 -0.009 0.000 0.998 147 R CA -0.452 55.645 56.100 -0.005 0.000 0.900 147 R CB 1.717 32.004 30.300 -0.021 0.000 1.223 147 R HN 0.047 nan 8.270 nan 0.000 0.466 148 K N 0.252 120.653 120.400 0.002 0.000 2.367 148 K HA 0.330 4.649 4.320 -0.000 0.000 0.194 148 K C 0.236 176.820 176.600 -0.026 0.000 1.027 148 K CA 0.334 56.621 56.287 0.001 0.000 1.075 148 K CB 0.957 33.478 32.500 0.036 0.000 0.845 148 K HN 0.537 nan 8.250 nan 0.000 0.529 149 A N 0.486 123.281 122.820 -0.041 0.000 2.515 149 A HA 0.606 4.926 4.320 -0.000 0.000 0.298 149 A C -1.022 176.514 177.584 -0.079 0.000 1.059 149 A CA -0.551 51.446 52.037 -0.067 0.000 0.698 149 A CB 2.069 21.030 19.000 -0.064 0.000 1.289 149 A HN -0.061 nan 8.150 nan 0.000 0.404 150 T N 1.162 115.654 114.554 -0.104 0.000 2.923 150 T HA 0.584 4.933 4.350 -0.000 0.000 0.311 150 T C -0.941 173.692 174.700 -0.112 0.000 1.183 150 T CA -0.454 61.583 62.100 -0.106 0.000 1.020 150 T CB 0.581 69.377 68.868 -0.120 0.000 1.165 150 T HN 0.607 nan 8.240 nan 0.000 0.482 151 L N 3.000 124.169 121.223 -0.089 0.000 2.456 151 L HA 0.606 4.946 4.340 -0.000 0.000 0.257 151 L C -0.762 176.050 176.870 -0.096 0.000 1.162 151 L CA -0.993 53.801 54.840 -0.076 0.000 0.808 151 L CB 0.652 42.682 42.059 -0.048 0.000 1.136 151 L HN 0.436 nan 8.230 nan 0.000 0.466 152 L N 1.487 122.660 121.223 -0.083 0.000 2.343 152 L HA 0.300 4.640 4.340 -0.000 0.000 0.278 152 L C 0.001 176.894 176.870 0.038 0.000 0.996 152 L CA 0.047 54.839 54.840 -0.081 0.000 0.831 152 L CB 1.490 43.417 42.059 -0.219 0.000 1.232 152 L HN 0.499 nan 8.230 nan 0.000 0.413 153 Q N 3.401 123.232 119.800 0.052 0.000 2.283 153 Q HA -0.085 4.255 4.340 -0.000 0.000 0.301 153 Q C -0.080 176.067 176.000 0.244 0.000 1.063 153 Q CA 0.451 56.294 55.803 0.068 0.000 0.952 153 Q CB 0.173 28.959 28.738 0.080 0.000 1.166 153 Q HN 0.584 nan 8.270 nan 0.000 0.381 154 H N 1.304 120.450 119.070 0.127 0.000 2.776 154 H HA -0.256 4.300 4.556 -0.000 0.000 0.300 154 H C -0.049 175.373 175.328 0.156 0.000 1.161 154 H CA 1.660 57.764 56.048 0.094 0.000 1.147 154 H CB -1.404 28.350 29.762 -0.012 0.000 1.366 154 H HN 0.951 nan 8.280 nan 0.000 0.397 155 H N -2.327 116.788 119.070 0.074 0.000 2.102 155 H HA 0.415 4.971 4.556 -0.000 0.000 0.135 155 H C 1.295 176.514 175.328 -0.182 0.000 1.141 155 H CA 0.472 56.495 56.048 -0.041 0.000 1.136 155 H CB 1.181 30.998 29.762 0.091 0.000 0.745 155 H HN 0.378 nan 8.280 nan 0.000 0.269 156 G N 1.088 109.986 108.800 0.163 0.000 2.512 156 G HA2 0.230 4.190 3.960 -0.000 0.000 0.181 156 G HA3 0.230 4.190 3.960 -0.000 0.000 0.181 156 G C -2.185 172.737 174.900 0.038 0.000 1.173 156 G CA -0.034 45.126 45.100 0.101 0.000 0.988 156 G HN 0.266 nan 8.290 nan 0.000 0.485 157 L N 0.324 121.577 121.223 0.049 0.000 2.393 157 L HA 0.912 5.252 4.340 -0.000 0.000 0.260 157 L C -1.475 175.422 176.870 0.044 0.000 1.002 157 L CA -0.884 53.953 54.840 -0.005 0.000 0.818 157 L CB 1.661 43.707 42.059 -0.021 0.000 1.369 157 L HN 0.747 nan 8.230 nan 0.000 0.412 158 I N 2.907 123.424 120.570 -0.088 0.000 2.533 158 I HA 0.691 4.861 4.170 -0.000 0.000 0.290 158 I C -0.892 175.149 176.117 -0.127 0.000 1.056 158 I CA -0.355 60.854 61.300 -0.152 0.000 1.057 158 I CB 1.893 39.644 38.000 -0.415 0.000 1.240 158 I HN 0.829 nan 8.210 nan 0.000 0.423 159 A N 6.258 129.026 122.820 -0.086 0.000 2.393 159 A HA 0.818 5.138 4.320 -0.000 0.000 0.306 159 A C -0.991 176.569 177.584 -0.040 0.000 1.050 159 A CA -0.512 51.492 52.037 -0.055 0.000 0.724 159 A CB 1.205 20.190 19.000 -0.026 0.000 1.248 159 A HN 0.872 nan 8.150 nan 0.000 0.424 160 C N 0.510 119.796 119.300 -0.025 0.000 2.802 160 C HA 1.048 5.508 4.460 -0.000 0.000 0.307 160 C C -0.655 174.367 174.990 0.053 0.000 1.222 160 C CA -0.544 58.474 59.018 0.000 0.000 1.580 160 C CB 1.716 29.424 27.740 -0.053 0.000 2.119 160 C HN 0.987 nan 8.230 nan 0.000 0.479 161 E N -0.243 120.009 120.200 0.087 0.000 2.415 161 E HA 0.262 4.611 4.350 -0.000 0.000 0.271 161 E C 0.646 177.313 176.600 0.111 0.000 1.094 161 E CA -0.087 56.373 56.400 0.100 0.000 0.881 161 E CB 1.693 31.465 29.700 0.119 0.000 1.581 161 E HN 1.108 nan 8.360 nan 0.000 0.460 162 V N -0.755 119.214 119.914 0.092 0.000 2.970 162 V HA 0.071 4.190 4.120 -0.000 0.000 0.260 162 V C 0.397 176.544 176.094 0.088 0.000 1.100 162 V CA 1.677 64.028 62.300 0.086 0.000 1.122 162 V CB -0.938 30.920 31.823 0.057 0.000 0.721 162 V HN 0.547 nan 8.190 nan 0.000 0.483 163 N N -2.001 116.752 118.700 0.089 0.000 2.934 163 N HA 0.369 5.109 4.740 -0.000 0.000 0.253 163 N C -0.054 175.517 175.510 0.101 0.000 1.466 163 N CA -0.581 52.522 53.050 0.088 0.000 0.858 163 N CB 1.048 39.571 38.487 0.059 0.000 1.459 163 N HN -0.047 nan 8.380 nan 0.000 0.532 164 L N -0.383 120.899 121.223 0.098 0.000 2.083 164 L HA -0.040 4.300 4.340 -0.000 0.000 0.209 164 L C 2.365 179.294 176.870 0.098 0.000 1.083 164 L CA 1.570 56.472 54.840 0.103 0.000 0.752 164 L CB -0.330 41.783 42.059 0.089 0.000 0.899 164 L HN 0.781 nan 8.230 nan 0.000 0.433 165 E N 0.365 120.613 120.200 0.080 0.000 2.051 165 E HA -0.240 4.110 4.350 -0.000 0.000 0.192 165 E C 2.146 178.821 176.600 0.126 0.000 0.991 165 E CA 1.226 57.673 56.400 0.079 0.000 0.799 165 E CB 0.164 29.887 29.700 0.039 0.000 0.748 165 E HN 0.341 nan 8.360 nan 0.000 0.449 166 K N -0.150 120.315 120.400 0.109 0.000 2.148 166 K HA -0.069 4.251 4.320 -0.000 0.000 0.204 166 K C 2.116 178.869 176.600 0.254 0.000 1.050 166 K CA 0.809 57.195 56.287 0.165 0.000 0.942 166 K CB -0.044 32.505 32.500 0.081 0.000 0.724 166 K HN 0.132 nan 8.250 nan 0.000 0.446 167 A N 1.932 124.856 122.820 0.172 0.000 1.898 167 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 167 A C 2.096 179.763 177.584 0.138 0.000 1.181 167 A CA 0.936 53.061 52.037 0.146 0.000 0.620 167 A CB -0.554 18.519 19.000 0.122 0.000 0.819 167 A HN 0.217 nan 8.150 nan 0.000 0.442 168 L N -1.725 119.583 121.223 0.142 0.000 2.046 168 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 168 L C 2.395 179.348 176.870 0.139 0.000 1.077 168 L CA 2.237 57.145 54.840 0.113 0.000 0.747 168 L CB -0.476 41.639 42.059 0.094 0.000 0.896 168 L HN 0.777 nan 8.230 nan 0.000 0.432 169 W N 0.597 121.914 121.300 0.028 0.000 2.335 169 W HA -0.275 4.385 4.660 -0.000 0.000 0.311 169 W C 2.381 178.928 176.519 0.047 0.000 1.213 169 W CA 1.755 59.123 57.345 0.037 0.000 1.274 169 W CB -0.381 29.084 29.460 0.008 0.000 1.148 169 W HN 0.065 nan 8.180 nan 0.000 0.498 170 L N 0.597 121.839 121.223 0.032 0.000 2.017 170 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 170 L C 2.575 179.307 176.870 -0.231 0.000 1.073 170 L CA 1.894 56.607 54.840 -0.212 0.000 0.745 170 L CB -1.115 40.972 42.059 0.047 0.000 0.894 170 L HN 0.153 nan 8.230 nan 0.000 0.432 171 A N -1.020 121.748 122.820 -0.087 0.000 1.940 171 A HA -0.332 3.988 4.320 -0.000 0.000 0.219 171 A C 2.010 179.536 177.584 -0.096 0.000 1.176 171 A CA 2.035 54.030 52.037 -0.070 0.000 0.631 171 A CB -0.867 18.128 19.000 -0.008 0.000 0.814 171 A HN 0.652 nan 8.150 nan 0.000 0.446 172 H N -0.441 118.505 119.070 -0.208 0.000 2.357 172 H HA -0.097 4.459 4.556 -0.000 0.000 0.301 172 H C 1.995 177.143 175.328 -0.301 0.000 1.082 172 H CA 1.989 57.907 56.048 -0.217 0.000 1.342 172 H CB -0.108 29.535 29.762 -0.199 0.000 1.389 172 H HN 0.483 nan 8.280 nan 0.000 0.511 173 E N -0.063 119.810 120.200 -0.544 0.000 2.110 173 E HA -0.107 4.243 4.350 -0.000 0.000 0.193 173 E C 2.259 178.598 176.600 -0.434 0.000 0.988 173 E CA 1.361 57.392 56.400 -0.614 0.000 0.804 173 E CB -0.409 28.771 29.700 -0.867 0.000 0.745 173 E HN 0.366 nan 8.360 nan 0.000 0.458 174 V N 0.643 120.358 119.914 -0.332 0.000 2.427 174 V HA -0.194 3.925 4.120 -0.000 0.000 0.248 174 V C 2.354 178.331 176.094 -0.195 0.000 1.051 174 V CA 1.977 64.144 62.300 -0.223 0.000 1.048 174 V CB -0.629 31.100 31.823 -0.158 0.000 0.666 174 V HN 0.309 nan 8.190 nan 0.000 0.456 175 E N 0.552 120.625 120.200 -0.212 0.000 2.106 175 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 175 E C 1.992 178.457 176.600 -0.226 0.000 0.984 175 E CA 1.442 57.750 56.400 -0.153 0.000 0.806 175 E CB -0.302 29.330 29.700 -0.114 0.000 0.750 175 E HN 0.344 nan 8.360 nan 0.000 0.458 176 V N 0.672 120.363 119.914 -0.372 0.000 2.358 176 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 176 V C 2.457 178.383 176.094 -0.281 0.000 1.047 176 V CA 1.678 63.759 62.300 -0.365 0.000 1.035 176 V CB -0.479 31.081 31.823 -0.440 0.000 0.658 176 V HN 0.322 nan 8.190 nan 0.000 0.452 177 L N 0.023 121.091 121.223 -0.258 0.000 2.046 177 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 177 L C 2.730 179.545 176.870 -0.092 0.000 1.077 177 L CA 1.601 56.329 54.840 -0.186 0.000 0.747 177 L CB -0.771 41.179 42.059 -0.182 0.000 0.896 177 L HN 0.372 nan 8.230 nan 0.000 0.432 178 A N -0.565 122.211 122.820 -0.073 0.000 1.902 178 A HA -0.298 4.022 4.320 -0.000 0.000 0.217 178 A C 2.263 179.851 177.584 0.006 0.000 1.181 178 A CA 1.975 54.027 52.037 0.025 0.000 0.623 178 A CB -0.589 18.435 19.000 0.040 0.000 0.818 178 A HN 0.511 nan 8.150 nan 0.000 0.443 179 Q N -0.467 119.234 119.800 -0.165 0.000 2.079 179 Q HA -0.094 4.246 4.340 -0.000 0.000 0.200 179 Q C 1.996 177.886 176.000 -0.183 0.000 0.974 179 Q CA 1.282 56.860 55.803 -0.374 0.000 0.840 179 Q CB -0.228 28.023 28.738 -0.813 0.000 0.898 179 Q HN 0.680 nan 8.270 nan 0.000 0.430 180 L N -0.236 120.912 121.223 -0.126 0.000 2.042 180 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 180 L C 2.468 179.371 176.870 0.055 0.000 1.076 180 L CA 1.350 56.161 54.840 -0.048 0.000 0.749 180 L CB -0.641 41.386 42.059 -0.052 0.000 0.893 180 L HN 0.354 nan 8.230 nan 0.000 0.432 181 Y N 0.638 120.894 120.300 -0.074 0.000 2.145 181 Y HA -0.214 4.336 4.550 -0.000 0.000 0.286 181 Y C 2.300 178.180 175.900 -0.033 0.000 1.145 181 Y CA 1.380 59.453 58.100 -0.044 0.000 1.148 181 Y CB -0.363 38.072 38.460 -0.042 0.000 0.981 181 Y HN 0.013 nan 8.280 nan 0.000 0.507 182 L N -1.302 119.875 121.223 -0.076 0.000 2.093 182 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 182 L C 2.278 179.085 176.870 -0.104 0.000 1.085 182 L CA 1.676 56.427 54.840 -0.148 0.000 0.755 182 L CB -0.813 41.227 42.059 -0.032 0.000 0.904 182 L HN 0.104 nan 8.230 nan 0.000 0.435 183 T N -1.240 113.276 114.554 -0.063 0.000 2.777 183 T HA -0.158 4.192 4.350 -0.000 0.000 0.266 183 T C 1.947 176.620 174.700 -0.044 0.000 1.040 183 T CA 1.908 63.979 62.100 -0.048 0.000 1.141 183 T CB -0.309 68.530 68.868 -0.049 0.000 0.868 183 T HN 0.552 nan 8.240 nan 0.000 0.444 184 T N 0.585 115.119 114.554 -0.034 0.000 2.942 184 T HA 0.091 4.441 4.350 -0.000 0.000 0.265 184 T C 1.896 176.563 174.700 -0.054 0.000 1.062 184 T CA 0.283 62.372 62.100 -0.017 0.000 1.139 184 T CB -0.508 68.381 68.868 0.035 0.000 0.883 184 T HN 0.073 nan 8.240 nan 0.000 0.468 185 L N 1.801 122.940 121.223 -0.139 0.000 2.131 185 L HA 0.302 4.642 4.340 -0.000 0.000 0.210 185 L C 2.817 179.613 176.870 -0.123 0.000 1.092 185 L CA 1.266 55.990 54.840 -0.194 0.000 0.759 185 L CB -1.200 40.610 42.059 -0.414 0.000 0.903 185 L HN 0.412 nan 8.230 nan 0.000 0.435 186 A N -1.031 121.729 122.820 -0.099 0.000 2.015 186 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 186 A C 2.002 179.559 177.584 -0.045 0.000 1.163 186 A CA 1.520 53.518 52.037 -0.066 0.000 0.646 186 A CB -0.472 18.497 19.000 -0.052 0.000 0.806 186 A HN 0.367 nan 8.150 nan 0.000 0.448 187 I N -1.790 118.757 120.570 -0.038 0.000 2.556 187 I HA 0.086 4.256 4.170 -0.000 0.000 0.251 187 I C 1.083 177.188 176.117 -0.020 0.000 1.105 187 I CA 1.309 62.594 61.300 -0.024 0.000 1.436 187 I CB -1.111 36.880 38.000 -0.015 0.000 1.139 187 I HN 0.245 nan 8.210 nan 0.000 0.438 188 T N 0.626 115.167 114.554 -0.022 0.000 2.952 188 T HA 0.380 4.730 4.350 -0.000 0.000 0.305 188 T C -1.826 172.865 174.700 -0.015 0.000 1.064 188 T CA -0.512 61.581 62.100 -0.012 0.000 1.008 188 T CB 1.701 70.569 68.868 0.000 0.000 1.078 188 T HN 0.056 nan 8.240 nan 0.000 0.459 189 D N 4.219 124.613 120.400 -0.010 0.000 2.686 189 D HA 0.524 5.163 4.640 -0.000 0.000 0.249 189 D C -2.019 174.286 176.300 0.008 0.000 1.260 189 D CA -1.035 52.962 54.000 -0.005 0.000 0.910 189 D CB 1.801 42.586 40.800 -0.025 0.000 1.323 189 D HN 0.467 nan 8.370 nan 0.000 0.561 190 P HA 0.391 nan 4.420 nan 0.000 0.278 190 P C -0.593 176.741 177.300 0.057 0.000 1.266 190 P CA -0.618 62.511 63.100 0.048 0.000 0.807 190 P CB 0.922 32.653 31.700 0.052 0.000 1.094 191 V N 1.818 121.795 119.914 0.107 0.000 2.546 191 V HA 0.201 4.321 4.120 -0.000 0.000 0.284 191 V C -1.930 174.210 176.094 0.078 0.000 1.050 191 V CA -1.360 61.005 62.300 0.108 0.000 0.981 191 V CB 0.257 32.205 31.823 0.208 0.000 0.990 191 V HN 0.610 nan 8.190 nan 0.000 0.474 192 P HA 0.175 nan 4.420 nan 0.000 0.264 192 P C -0.684 176.633 177.300 0.028 0.000 1.183 192 P CA 0.282 63.402 63.100 0.033 0.000 0.763 192 P CB 0.391 32.107 31.700 0.027 0.000 0.807 193 V N 0.909 120.830 119.914 0.012 0.000 3.074 193 V HA 0.532 4.652 4.120 -0.000 0.000 0.314 193 V C -0.379 175.711 176.094 -0.007 0.000 1.117 193 V CA -1.239 61.060 62.300 -0.002 0.000 1.014 193 V CB 1.619 33.433 31.823 -0.016 0.000 1.057 193 V HN 0.223 nan 8.190 nan 0.000 0.438 194 L N 2.740 123.955 121.223 -0.013 0.000 2.418 194 L HA 0.508 4.848 4.340 -0.000 0.000 0.265 194 L C 1.113 177.970 176.870 -0.020 0.000 1.143 194 L CA 0.004 54.834 54.840 -0.017 0.000 0.809 194 L CB 1.600 43.648 42.059 -0.018 0.000 1.124 194 L HN 1.075 nan 8.230 nan 0.000 0.456 195 S N -0.195 115.491 115.700 -0.022 0.000 2.600 195 S HA 0.046 4.516 4.470 -0.000 0.000 0.265 195 S C 0.562 175.147 174.600 -0.025 0.000 1.325 195 S CA -0.691 57.496 58.200 -0.022 0.000 1.002 195 S CB 0.941 64.128 63.200 -0.021 0.000 0.921 195 S HN 0.593 nan 8.310 nan 0.000 0.554 196 D N 1.115 121.501 120.400 -0.023 0.000 2.178 196 D HA -0.075 4.564 4.640 -0.000 0.000 0.201 196 D C 1.824 178.108 176.300 -0.027 0.000 0.980 196 D CA 1.515 55.500 54.000 -0.024 0.000 0.842 196 D CB -0.333 40.456 40.800 -0.020 0.000 0.948 196 D HN 0.794 nan 8.370 nan 0.000 0.472 197 E N 0.490 120.674 120.200 -0.027 0.000 2.058 197 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 197 E C 1.927 178.503 176.600 -0.040 0.000 0.997 197 E CA 1.083 57.465 56.400 -0.030 0.000 0.801 197 E CB -0.007 29.676 29.700 -0.027 0.000 0.746 197 E HN 0.117 nan 8.360 nan 0.000 0.450 198 E N 0.978 121.153 120.200 -0.042 0.000 2.077 198 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 198 E C 1.845 178.405 176.600 -0.067 0.000 0.989 198 E CA 1.004 57.370 56.400 -0.055 0.000 0.800 198 E CB -0.097 29.572 29.700 -0.051 0.000 0.746 198 E HN 0.161 nan 8.360 nan 0.000 0.452 199 I N 0.721 121.258 120.570 -0.054 0.000 2.394 199 I HA -0.171 3.999 4.170 -0.000 0.000 0.251 199 I C 2.271 178.344 176.117 -0.073 0.000 1.136 199 I CA 1.215 62.478 61.300 -0.061 0.000 1.425 199 I CB -1.558 36.418 38.000 -0.039 0.000 1.079 199 I HN 0.172 nan 8.210 nan 0.000 0.425 200 A N 0.796 123.583 122.820 -0.055 0.000 1.933 200 A HA -0.130 4.189 4.320 -0.000 0.000 0.218 200 A C 2.544 180.089 177.584 -0.064 0.000 1.175 200 A CA 1.634 53.642 52.037 -0.049 0.000 0.628 200 A CB -0.850 18.130 19.000 -0.034 0.000 0.814 200 A HN 0.243 nan 8.150 nan 0.000 0.444 201 V N -0.365 119.504 119.914 -0.075 0.000 2.295 201 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 201 V C 2.577 178.591 176.094 -0.133 0.000 1.049 201 V CA 2.005 64.253 62.300 -0.086 0.000 1.024 201 V CB -0.853 30.919 31.823 -0.085 0.000 0.648 201 V HN 0.375 nan 8.190 nan 0.000 0.447 202 V N -0.294 119.507 119.914 -0.189 0.000 2.287 202 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 202 V C 2.354 178.192 176.094 -0.427 0.000 1.053 202 V CA 1.986 64.076 62.300 -0.351 0.000 1.027 202 V CB -0.588 31.018 31.823 -0.361 0.000 0.646 202 V HN 0.431 nan 8.190 nan 0.000 0.447 203 L N -0.306 120.769 121.223 -0.248 0.000 2.013 203 L HA -0.257 4.083 4.340 -0.000 0.000 0.212 203 L C 2.669 179.521 176.870 -0.030 0.000 1.073 203 L CA 2.062 56.834 54.840 -0.113 0.000 0.753 203 L CB -0.477 41.560 42.059 -0.037 0.000 0.890 203 L HN 0.381 nan 8.230 nan 0.000 0.432 204 E N 0.363 120.539 120.200 -0.041 0.000 2.051 204 E HA -0.261 4.089 4.350 -0.000 0.000 0.192 204 E C 2.144 178.756 176.600 0.020 0.000 0.991 204 E CA 1.461 57.860 56.400 -0.003 0.000 0.799 204 E CB 0.019 29.710 29.700 -0.016 0.000 0.748 204 E HN 0.162 nan 8.360 nan 0.000 0.449 205 K N -0.921 119.469 120.400 -0.015 0.000 2.097 205 K HA -0.089 4.231 4.320 -0.000 0.000 0.206 205 K C 0.329 177.037 176.600 0.181 0.000 1.049 205 K CA 0.480 56.788 56.287 0.034 0.000 0.933 205 K CB -0.130 32.353 32.500 -0.027 0.000 0.717 205 K HN -0.000 nan 8.250 nan 0.000 0.442 206 F N 0.000 119.977 119.950 0.045 0.000 2.286 206 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 206 F CA 0.000 58.032 58.000 0.053 0.000 1.383 206 F CB 0.000 39.047 39.000 0.079 0.000 1.145 206 F HN 0.000 nan 8.300 nan 0.000 0.574