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 1iru_1_X DATA FIRST_RESID 2 DATA SEQUENCE SIMSYNGGAV MAMKGKNCVA IAADRRFGIQ AQLVTTDFQK IFPMGDRLYI DATA SEQUENCE GLAGLATDVQ TVAQRLKFRL NLYELKEGRQ IKPYTLMSMV ANLLYEKRFG DATA SEQUENCE PYYTEPVIAG LDPKTFKPFI CSLDLIGCPM VTDDFVVSGT CAEQMYGMCE DATA SEQUENCE SLWEPNMDPD HLFETISQAM LNAVDRDAVS GMGVIVHIIE KDKITTRTLK DATA SEQUENCE ARMD 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.586 174.600 -0.023 0.000 1.055 2 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 2 S CB 0.000 63.207 63.200 0.011 0.000 0.593 3 I N 3.252 123.754 120.570 -0.113 0.000 2.226 3 I HA -0.174 3.996 4.170 0.001 0.000 0.245 3 I C 2.448 178.518 176.117 -0.078 0.000 1.100 3 I CA 1.035 62.204 61.300 -0.218 0.000 1.374 3 I CB -0.304 37.331 38.000 -0.607 0.000 1.057 3 I HN 0.642 nan 8.210 nan 0.000 0.413 4 M N 0.778 120.373 119.600 -0.009 0.000 2.149 4 M HA -0.156 4.324 4.480 0.001 0.000 0.261 4 M C 2.257 178.611 176.300 0.089 0.000 1.064 4 M CA 1.864 57.214 55.300 0.083 0.000 1.102 4 M CB -1.201 31.462 32.600 0.105 0.000 1.369 4 M HN 0.374 nan 8.290 nan 0.000 0.408 5 S N -1.089 114.654 115.700 0.072 0.000 2.679 5 S HA -0.021 4.449 4.470 0.001 0.000 0.233 5 S C 1.397 176.043 174.600 0.077 0.000 0.951 5 S CA -0.485 57.752 58.200 0.061 0.000 0.973 5 S CB -0.711 62.511 63.200 0.036 0.000 0.778 5 S HN 0.411 nan 8.310 nan 0.000 0.477 6 Y N 3.016 123.299 120.300 -0.029 0.000 2.200 6 Y HA 0.084 4.634 4.550 0.001 0.000 0.290 6 Y C 1.719 177.595 175.900 -0.039 0.000 1.137 6 Y CA 1.566 59.643 58.100 -0.039 0.000 1.163 6 Y CB -0.138 38.295 38.460 -0.044 0.000 0.988 6 Y HN 0.354 nan 8.280 nan 0.000 0.518 7 N N -0.010 118.705 118.700 0.026 0.000 2.254 7 N HA 0.181 4.921 4.740 0.001 0.000 0.190 7 N C 0.767 176.245 175.510 -0.054 0.000 1.107 7 N CA 0.902 53.915 53.050 -0.060 0.000 0.869 7 N CB 0.395 38.931 38.487 0.081 0.000 0.983 7 N HN 0.422 nan 8.380 nan 0.000 0.487 8 G N 0.212 109.002 108.800 -0.016 0.000 2.894 8 G HA2 0.171 4.131 3.960 0.001 0.000 0.247 8 G HA3 0.171 4.131 3.960 0.001 0.000 0.247 8 G C -0.018 174.894 174.900 0.020 0.000 1.442 8 G CA -0.260 44.835 45.100 -0.010 0.000 0.897 8 G HN 0.716 nan 8.290 nan 0.000 0.550 9 G N -2.158 106.654 108.800 0.021 0.000 2.317 9 G HA2 0.675 4.635 3.960 0.001 0.000 0.445 9 G HA3 0.675 4.635 3.960 0.001 0.000 0.445 9 G C -0.525 174.394 174.900 0.031 0.000 1.486 9 G CA 0.921 46.046 45.100 0.042 0.000 0.991 9 G HN 2.852 nan 8.290 nan 0.000 0.660 10 A N -0.410 122.428 122.820 0.030 0.000 2.520 10 A HA 0.992 5.312 4.320 0.001 0.000 0.298 10 A C -0.982 176.609 177.584 0.012 0.000 1.051 10 A CA -0.465 51.575 52.037 0.005 0.000 0.690 10 A CB 2.280 21.268 19.000 -0.021 0.000 1.281 10 A HN 2.018 nan 8.150 nan 0.000 0.402 11 V N 2.427 122.338 119.914 -0.004 0.000 2.888 11 V HA 0.780 4.900 4.120 0.001 0.000 0.309 11 V C -0.507 175.570 176.094 -0.028 0.000 1.114 11 V CA -0.346 61.957 62.300 0.005 0.000 0.940 11 V CB 2.111 33.957 31.823 0.038 0.000 1.021 11 V HN 1.075 nan 8.190 nan 0.000 0.426 12 M N 3.551 123.137 119.600 -0.023 0.000 2.470 12 M HA 0.879 5.359 4.480 0.001 0.000 0.285 12 M C -1.761 174.533 176.300 -0.010 0.000 1.213 12 M CA -0.422 54.856 55.300 -0.038 0.000 0.901 12 M CB 2.287 34.844 32.600 -0.072 0.000 1.718 12 M HN 0.840 nan 8.290 nan 0.000 0.469 13 A N 4.537 127.356 122.820 -0.001 0.000 2.449 13 A HA 0.891 5.212 4.320 0.001 0.000 0.302 13 A C -1.689 175.917 177.584 0.037 0.000 1.048 13 A CA -0.728 51.316 52.037 0.011 0.000 0.708 13 A CB 2.135 21.125 19.000 -0.017 0.000 1.274 13 A HN 0.948 nan 8.150 nan 0.000 0.410 14 M N 1.209 120.850 119.600 0.068 0.000 2.572 14 M HA 0.462 4.943 4.480 0.001 0.000 0.299 14 M C -0.820 175.577 176.300 0.163 0.000 1.205 14 M CA -0.467 54.913 55.300 0.133 0.000 0.876 14 M CB 2.463 35.193 32.600 0.218 0.000 1.728 14 M HN 0.683 nan 8.290 nan 0.000 0.458 15 K N 1.247 121.788 120.400 0.236 0.000 2.293 15 K HA 0.600 4.920 4.320 0.001 0.000 0.267 15 K C -0.267 176.583 176.600 0.417 0.000 1.010 15 K CA -0.292 56.156 56.287 0.269 0.000 0.875 15 K CB 1.431 34.038 32.500 0.179 0.000 1.106 15 K HN 0.844 nan 8.250 nan 0.000 0.450 16 G N 2.142 111.104 108.800 0.270 0.000 2.782 16 G HA2 0.098 4.058 3.960 0.001 0.000 0.201 16 G HA3 0.098 4.058 3.960 0.001 0.000 0.201 16 G C 0.285 175.283 174.900 0.165 0.000 1.374 16 G CA -0.228 44.993 45.100 0.203 0.000 1.039 16 G HN 0.612 nan 8.290 nan 0.000 0.576 17 K N -0.938 119.523 120.400 0.103 0.000 1.995 17 K HA 0.060 4.380 4.320 0.001 0.000 0.207 17 K C 0.607 177.276 176.600 0.115 0.000 1.041 17 K CA 0.939 57.276 56.287 0.082 0.000 0.942 17 K CB 0.016 32.529 32.500 0.023 0.000 0.731 17 K HN 0.324 nan 8.250 nan 0.000 0.439 18 N N 0.176 118.938 118.700 0.104 0.000 2.517 18 N HA 0.151 4.891 4.740 0.001 0.000 0.285 18 N C -1.073 174.519 175.510 0.137 0.000 1.528 18 N CA -0.058 53.077 53.050 0.142 0.000 0.892 18 N CB 0.888 39.430 38.487 0.092 0.000 1.356 18 N HN 0.313 nan 8.380 nan 0.000 0.495 19 C N -2.268 117.114 119.300 0.137 0.000 3.323 19 C HA 0.872 5.333 4.460 0.001 0.000 0.324 19 C C -0.451 174.622 174.990 0.139 0.000 1.428 19 C CA -0.782 58.312 59.018 0.126 0.000 1.368 19 C CB 1.572 29.375 27.740 0.106 0.000 1.731 19 C HN -0.082 nan 8.230 nan 0.000 0.455 20 V N 0.275 120.263 119.914 0.124 0.000 3.012 20 V HA 0.890 5.011 4.120 0.001 0.000 0.307 20 V C 0.020 176.172 176.094 0.097 0.000 1.166 20 V CA 0.080 62.451 62.300 0.119 0.000 0.974 20 V CB 1.647 33.537 31.823 0.112 0.000 1.040 20 V HN 1.619 nan 8.190 nan 0.000 0.428 21 A N 3.302 126.179 122.820 0.095 0.000 2.423 21 A HA 1.007 5.327 4.320 0.001 0.000 0.304 21 A C -1.222 176.393 177.584 0.052 0.000 1.104 21 A CA -0.714 51.369 52.037 0.077 0.000 0.757 21 A CB 1.792 20.849 19.000 0.094 0.000 1.313 21 A HN 1.020 nan 8.150 nan 0.000 0.423 22 I N 0.293 120.888 120.570 0.042 0.000 2.685 22 I HA 0.628 4.798 4.170 0.001 0.000 0.289 22 I C -0.614 175.531 176.117 0.046 0.000 1.292 22 I CA -0.219 61.104 61.300 0.038 0.000 1.050 22 I CB 1.717 39.739 38.000 0.036 0.000 1.301 22 I HN 1.022 nan 8.210 nan 0.000 0.425 23 A N 5.363 128.194 122.820 0.018 0.000 2.527 23 A HA 1.037 5.358 4.320 0.001 0.000 0.293 23 A C -1.506 176.082 177.584 0.008 0.000 1.117 23 A CA -0.199 51.838 52.037 -0.000 0.000 0.723 23 A CB 2.002 20.972 19.000 -0.050 0.000 1.313 23 A HN 1.136 nan 8.150 nan 0.000 0.411 24 A N 0.921 123.745 122.820 0.007 0.000 2.574 24 A HA 0.649 4.969 4.320 0.001 0.000 0.297 24 A C -0.671 176.924 177.584 0.019 0.000 1.062 24 A CA -0.237 51.813 52.037 0.023 0.000 0.686 24 A CB 0.828 19.859 19.000 0.051 0.000 1.285 24 A HN 1.117 nan 8.150 nan 0.000 0.403 25 D N 0.702 121.118 120.400 0.027 0.000 2.346 25 D HA 0.151 4.791 4.640 0.001 0.000 0.249 25 D C 0.300 176.640 176.300 0.066 0.000 1.308 25 D CA -0.125 53.893 54.000 0.030 0.000 0.987 25 D CB 0.637 41.452 40.800 0.024 0.000 1.114 25 D HN 0.582 nan 8.370 nan 0.000 0.529 26 R N -1.469 119.076 120.500 0.075 0.000 2.531 26 R HA 0.116 4.456 4.340 0.001 0.000 0.316 26 R C 0.831 177.235 176.300 0.172 0.000 0.955 26 R CA -0.542 55.633 56.100 0.124 0.000 1.120 26 R CB 0.760 31.110 30.300 0.083 0.000 1.361 26 R HN 0.382 nan 8.270 nan 0.000 0.534 27 R N 1.699 122.267 120.500 0.113 0.000 2.537 27 R HA 0.025 4.366 4.340 0.001 0.000 0.280 27 R C -1.142 175.221 176.300 0.105 0.000 1.058 27 R CA 0.259 56.410 56.100 0.086 0.000 1.057 27 R CB 0.363 30.672 30.300 0.015 0.000 0.973 27 R HN -0.109 nan 8.270 nan 0.000 0.438 28 F N 4.488 124.372 119.950 -0.111 0.000 2.513 28 F HA 0.568 5.096 4.527 0.001 0.000 0.358 28 F C -0.850 174.815 175.800 -0.224 0.000 1.118 28 F CA -0.778 57.020 58.000 -0.336 0.000 1.037 28 F CB 1.224 39.910 39.000 -0.523 0.000 1.276 28 F HN 0.588 nan 8.300 nan 0.000 0.446 29 G N 5.141 113.600 108.800 -0.567 0.000 2.630 29 G HA2 0.651 4.611 3.960 0.001 0.000 0.296 29 G HA3 0.651 4.611 3.960 0.001 0.000 0.296 29 G C -1.604 172.916 174.900 -0.633 0.000 1.285 29 G CA -0.898 43.826 45.100 -0.627 0.000 0.958 29 G HN 0.533 nan 8.290 nan 0.000 0.479 30 I N 1.905 122.135 120.570 -0.566 0.000 2.537 30 I HA 0.248 4.418 4.170 0.001 0.000 0.276 30 I C 0.429 176.232 176.117 -0.522 0.000 1.063 30 I CA -0.230 60.699 61.300 -0.617 0.000 1.144 30 I CB 0.649 38.378 38.000 -0.451 0.000 1.252 30 I HN 0.791 nan 8.210 nan 0.000 0.480 31 Q N 2.790 122.257 119.800 -0.556 0.000 1.412 31 Q HA -0.320 4.021 4.340 0.001 0.000 0.293 31 Q C 1.372 177.236 176.000 -0.227 0.000 0.883 31 Q CA 1.187 56.786 55.803 -0.340 0.000 0.911 31 Q CB -1.175 27.409 28.738 -0.257 0.000 2.974 31 Q HN 0.675 nan 8.270 nan 0.000 0.523 32 A N 0.784 123.503 122.820 -0.168 0.000 1.968 32 A HA -0.083 4.237 4.320 0.001 0.000 0.217 32 A C 1.206 178.705 177.584 -0.141 0.000 1.169 32 A CA 1.419 53.379 52.037 -0.128 0.000 0.638 32 A CB -0.253 18.692 19.000 -0.092 0.000 0.812 32 A HN 0.389 nan 8.150 nan 0.000 0.446 33 Q N 0.679 120.378 119.800 -0.169 0.000 2.293 33 Q HA 0.427 4.767 4.340 0.001 0.000 0.263 33 Q C -0.291 175.577 176.000 -0.221 0.000 1.002 33 Q CA -0.665 55.035 55.803 -0.171 0.000 0.910 33 Q CB 0.534 29.176 28.738 -0.160 0.000 1.185 33 Q HN 0.499 nan 8.270 nan 0.000 0.401 34 L N 3.828 124.948 121.223 -0.172 0.000 2.452 34 L HA 0.167 4.508 4.340 0.001 0.000 0.267 34 L C -0.486 176.257 176.870 -0.211 0.000 1.188 34 L CA 0.241 54.971 54.840 -0.183 0.000 0.821 34 L CB 1.236 43.235 42.059 -0.100 0.000 1.102 34 L HN 0.652 nan 8.230 nan 0.000 0.470 35 V N 1.352 121.104 119.914 -0.270 0.000 3.350 35 V HA 0.290 4.410 4.120 0.001 0.000 0.246 35 V C 0.607 176.701 176.094 0.000 0.000 1.363 35 V CA 0.758 62.929 62.300 -0.215 0.000 1.162 35 V CB 0.689 32.206 31.823 -0.510 0.000 0.947 35 V HN 0.930 nan 8.190 nan 0.000 0.454 36 T N -0.652 113.948 114.554 0.077 0.000 2.894 36 T HA 0.393 4.743 4.350 0.001 0.000 0.309 36 T C 0.464 175.274 174.700 0.184 0.000 1.208 36 T CA 0.127 62.362 62.100 0.224 0.000 1.016 36 T CB 2.258 71.420 68.868 0.489 0.000 1.192 36 T HN 0.106 nan 8.240 nan 0.000 0.491 37 T N 0.278 114.924 114.554 0.154 0.000 2.971 37 T HA 0.097 4.447 4.350 0.001 0.000 0.252 37 T C 0.377 175.156 174.700 0.132 0.000 1.022 37 T CA -0.158 62.012 62.100 0.118 0.000 0.980 37 T CB 0.088 68.997 68.868 0.069 0.000 1.044 37 T HN 0.698 nan 8.240 nan 0.000 0.501 38 D N 1.008 121.499 120.400 0.152 0.000 3.133 38 D HA 0.171 4.812 4.640 0.001 0.000 0.288 38 D C -0.772 175.605 176.300 0.128 0.000 1.346 38 D CA -0.786 53.279 54.000 0.108 0.000 0.934 38 D CB -0.718 40.120 40.800 0.063 0.000 1.042 38 D HN 0.142 nan 8.370 nan 0.000 0.506 39 F N 1.446 121.424 119.950 0.047 0.000 2.391 39 F HA 0.237 4.764 4.527 0.001 0.000 0.359 39 F C 0.630 176.423 175.800 -0.011 0.000 1.122 39 F CA -0.858 57.158 58.000 0.027 0.000 1.120 39 F CB 1.281 40.332 39.000 0.085 0.000 1.142 39 F HN 0.009 nan 8.300 nan 0.000 0.483 40 Q N 5.598 125.090 119.800 -0.513 0.000 2.313 40 Q HA 0.162 4.503 4.340 0.001 0.000 0.266 40 Q C -0.136 175.639 176.000 -0.375 0.000 0.989 40 Q CA 0.313 55.849 55.803 -0.444 0.000 0.890 40 Q CB 0.743 29.149 28.738 -0.553 0.000 1.200 40 Q HN 0.799 nan 8.270 nan 0.000 0.396 41 K N 3.702 123.958 120.400 -0.240 0.000 2.521 41 K HA 0.319 4.639 4.320 0.001 0.000 0.213 41 K C -0.426 176.156 176.600 -0.030 0.000 1.223 41 K CA -0.027 56.291 56.287 0.053 0.000 1.013 41 K CB 0.975 33.586 32.500 0.184 0.000 1.017 41 K HN 0.547 nan 8.250 nan 0.000 0.591 42 I N 1.557 121.910 120.570 -0.361 0.000 2.406 42 I HA 0.369 4.540 4.170 0.001 0.000 0.290 42 I C -1.026 174.803 176.117 -0.480 0.000 0.999 42 I CA -0.898 60.309 61.300 -0.156 0.000 1.124 42 I CB 1.137 39.160 38.000 0.039 0.000 1.289 42 I HN -0.199 nan 8.210 nan 0.000 0.441 43 F N 6.543 126.523 119.950 0.051 0.000 2.520 43 F HA 0.485 5.012 4.527 0.001 0.000 0.322 43 F C -2.253 173.431 175.800 -0.193 0.000 1.103 43 F CA -2.765 55.211 58.000 -0.040 0.000 0.926 43 F CB 1.577 40.540 39.000 -0.062 0.000 1.154 43 F HN 0.211 nan 8.300 nan 0.000 0.453 44 P HA 0.144 nan 4.420 nan 0.000 0.276 44 P C -0.467 176.635 177.300 -0.330 0.000 1.243 44 P CA -0.127 62.560 63.100 -0.688 0.000 0.768 44 P CB 1.023 32.406 31.700 -0.528 0.000 0.856 45 M N 2.570 121.965 119.600 -0.341 0.000 3.080 45 M HA 0.357 4.838 4.480 0.001 0.000 0.288 45 M C 0.612 176.829 176.300 -0.140 0.000 1.224 45 M CA -0.184 55.021 55.300 -0.158 0.000 0.787 45 M CB 0.006 32.553 32.600 -0.087 0.000 1.368 45 M HN 0.701 nan 8.290 nan 0.000 0.511 46 G N 0.634 109.333 108.800 -0.168 0.000 2.570 46 G HA2 -0.091 3.870 3.960 0.001 0.000 0.686 46 G HA3 -0.091 3.870 3.960 0.001 0.000 0.686 46 G C -1.298 173.537 174.900 -0.108 0.000 1.257 46 G CA -1.169 43.872 45.100 -0.098 0.000 0.846 46 G HN 0.361 nan 8.290 nan 0.000 0.627 47 D N 1.201 121.582 120.400 -0.030 0.000 2.390 47 D HA 0.518 5.158 4.640 0.001 0.000 0.249 47 D C 1.465 177.810 176.300 0.075 0.000 1.144 47 D CA 1.466 55.484 54.000 0.029 0.000 0.880 47 D CB 0.974 41.798 40.800 0.040 0.000 1.182 47 D HN 1.942 nan 8.370 nan 0.000 0.451 48 R N 1.013 121.611 120.500 0.163 0.000 3.936 48 R HA -0.178 4.163 4.340 0.001 0.000 0.366 48 R C -0.318 176.096 176.300 0.190 0.000 1.158 48 R CA 1.129 57.337 56.100 0.180 0.000 0.969 48 R CB -2.456 27.915 30.300 0.118 0.000 1.504 48 R HN 0.532 nan 8.270 nan 0.000 0.538 49 L N -0.301 121.034 121.223 0.186 0.000 2.528 49 L HA 0.793 5.133 4.340 0.001 0.000 0.267 49 L C -1.314 175.593 176.870 0.061 0.000 0.961 49 L CA -1.117 53.808 54.840 0.142 0.000 0.866 49 L CB 2.017 44.102 42.059 0.044 0.000 1.248 49 L HN 0.322 nan 8.230 nan 0.000 0.404 50 Y N 3.741 124.042 120.300 0.003 0.000 2.545 50 Y HA 0.567 5.118 4.550 0.001 0.000 0.348 50 Y C -0.396 175.516 175.900 0.020 0.000 1.002 50 Y CA -0.648 57.439 58.100 -0.021 0.000 1.039 50 Y CB 2.610 41.008 38.460 -0.104 0.000 1.271 50 Y HN 0.364 nan 8.280 nan 0.000 0.467 51 I N 1.270 121.947 120.570 0.178 0.000 2.509 51 I HA 0.778 4.948 4.170 0.001 0.000 0.293 51 I C -0.439 175.801 176.117 0.205 0.000 1.020 51 I CA -0.506 60.885 61.300 0.152 0.000 1.088 51 I CB 1.530 39.591 38.000 0.101 0.000 1.267 51 I HN 0.759 nan 8.210 nan 0.000 0.430 52 G N 7.901 116.795 108.800 0.157 0.000 2.487 52 G HA2 0.615 4.576 3.960 0.001 0.000 0.314 52 G HA3 0.615 4.576 3.960 0.001 0.000 0.314 52 G C -1.315 173.679 174.900 0.156 0.000 1.267 52 G CA -0.500 44.698 45.100 0.165 0.000 0.937 52 G HN 0.496 nan 8.290 nan 0.000 0.481 53 L N 2.052 123.405 121.223 0.217 0.000 2.313 53 L HA 0.725 5.065 4.340 0.001 0.000 0.283 53 L C 0.531 177.507 176.870 0.177 0.000 1.013 53 L CA -0.754 54.191 54.840 0.175 0.000 0.816 53 L CB 1.835 43.996 42.059 0.170 0.000 1.236 53 L HN 0.623 nan 8.230 nan 0.000 0.419 54 A N 2.142 125.040 122.820 0.130 0.000 2.309 54 A HA 1.012 5.333 4.320 0.001 0.000 0.317 54 A C 0.286 177.948 177.584 0.130 0.000 1.134 54 A CA 0.084 52.196 52.037 0.126 0.000 0.866 54 A CB 1.426 20.478 19.000 0.086 0.000 1.329 54 A HN 0.943 nan 8.150 nan 0.000 0.477 55 G N -1.547 107.330 108.800 0.128 0.000 2.445 55 G HA2 0.224 4.184 3.960 0.001 0.000 0.212 55 G HA3 0.224 4.184 3.960 0.001 0.000 0.212 55 G C -0.613 174.384 174.900 0.163 0.000 1.217 55 G CA -0.150 45.037 45.100 0.145 0.000 1.002 55 G HN 1.760 nan 8.290 nan 0.000 0.574 56 L N 1.901 123.240 121.223 0.194 0.000 2.500 56 L HA 0.591 4.931 4.340 0.001 0.000 0.272 56 L C 2.165 179.150 176.870 0.191 0.000 1.149 56 L CA 1.507 56.468 54.840 0.202 0.000 0.897 56 L CB 0.619 42.808 42.059 0.217 0.000 1.178 56 L HN 1.692 nan 8.230 nan 0.000 0.473 57 A N 3.534 126.462 122.820 0.180 0.000 1.915 57 A HA -0.267 4.053 4.320 0.001 0.000 0.220 57 A C 1.998 179.681 177.584 0.165 0.000 1.198 57 A CA 2.647 54.770 52.037 0.144 0.000 0.647 57 A CB -1.073 17.943 19.000 0.026 0.000 0.825 57 A HN 0.864 nan 8.150 nan 0.000 0.456 58 T N 0.125 114.771 114.554 0.154 0.000 2.684 58 T HA -0.142 4.209 4.350 0.001 0.000 0.267 58 T C 1.411 176.176 174.700 0.108 0.000 1.036 58 T CA 1.549 63.725 62.100 0.128 0.000 1.148 58 T CB -0.476 68.469 68.868 0.129 0.000 0.863 58 T HN 0.512 nan 8.240 nan 0.000 0.436 59 D N 0.610 121.096 120.400 0.144 0.000 2.224 59 D HA 0.024 4.664 4.640 0.001 0.000 0.205 59 D C 2.227 178.514 176.300 -0.021 0.000 0.965 59 D CA 0.257 54.318 54.000 0.102 0.000 0.852 59 D CB -0.495 40.451 40.800 0.243 0.000 0.947 59 D HN 0.180 nan 8.370 nan 0.000 0.494 60 V N 1.307 121.256 119.914 0.059 0.000 2.237 60 V HA -0.289 3.832 4.120 0.001 0.000 0.245 60 V C 2.515 178.556 176.094 -0.087 0.000 1.046 60 V CA 1.779 64.109 62.300 0.050 0.000 1.007 60 V CB -0.408 31.544 31.823 0.215 0.000 0.638 60 V HN 0.234 nan 8.190 nan 0.000 0.445 61 Q N -0.785 118.999 119.800 -0.027 0.000 2.061 61 Q HA -0.205 4.135 4.340 0.001 0.000 0.204 61 Q C 2.244 178.121 176.000 -0.206 0.000 0.984 61 Q CA 2.174 57.899 55.803 -0.129 0.000 0.846 61 Q CB -0.548 28.183 28.738 -0.012 0.000 0.902 61 Q HN 0.628 nan 8.270 nan 0.000 0.421 62 T N 0.996 115.457 114.554 -0.155 0.000 2.737 62 T HA -0.097 4.254 4.350 0.001 0.000 0.265 62 T C 2.138 176.619 174.700 -0.365 0.000 1.038 62 T CA 1.273 63.251 62.100 -0.203 0.000 1.144 62 T CB -0.278 68.519 68.868 -0.118 0.000 0.866 62 T HN 0.037 nan 8.240 nan 0.000 0.434 63 V N 1.739 121.362 119.914 -0.483 0.000 2.392 63 V HA -0.192 3.928 4.120 0.001 0.000 0.249 63 V C 2.826 178.701 176.094 -0.364 0.000 1.059 63 V CA 1.710 63.689 62.300 -0.536 0.000 1.051 63 V CB -1.192 30.358 31.823 -0.455 0.000 0.658 63 V HN 0.535 nan 8.190 nan 0.000 0.455 64 A N -0.686 121.896 122.820 -0.398 0.000 1.855 64 A HA -0.258 4.063 4.320 0.001 0.000 0.215 64 A C 2.182 179.561 177.584 -0.343 0.000 1.191 64 A CA 1.798 53.546 52.037 -0.482 0.000 0.613 64 A CB -0.489 17.894 19.000 -1.028 0.000 0.829 64 A HN 0.594 nan 8.150 nan 0.000 0.442 65 Q N -0.634 118.985 119.800 -0.301 0.000 2.061 65 Q HA -0.163 4.177 4.340 0.001 0.000 0.204 65 Q C 2.328 178.277 176.000 -0.086 0.000 0.984 65 Q CA 1.590 57.296 55.803 -0.162 0.000 0.846 65 Q CB -0.220 28.442 28.738 -0.127 0.000 0.902 65 Q HN 0.558 nan 8.270 nan 0.000 0.421 66 R N 0.088 120.505 120.500 -0.139 0.000 2.148 66 R HA -0.093 4.248 4.340 0.001 0.000 0.227 66 R C 2.194 178.469 176.300 -0.040 0.000 1.103 66 R CA 0.668 56.700 56.100 -0.114 0.000 0.983 66 R CB -0.224 29.963 30.300 -0.188 0.000 0.874 66 R HN 0.187 nan 8.270 nan 0.000 0.451 67 L N 1.342 122.511 121.223 -0.089 0.000 2.109 67 L HA -0.085 4.256 4.340 0.001 0.000 0.207 67 L C 2.110 178.977 176.870 -0.004 0.000 1.086 67 L CA 1.784 56.591 54.840 -0.055 0.000 0.760 67 L CB -0.340 41.657 42.059 -0.103 0.000 0.910 67 L HN -0.159 nan 8.230 nan 0.000 0.437 68 K N -0.476 119.917 120.400 -0.013 0.000 2.002 68 K HA -0.233 4.087 4.320 0.001 0.000 0.209 68 K C 2.076 178.718 176.600 0.069 0.000 1.048 68 K CA 1.963 58.253 56.287 0.005 0.000 0.930 68 K CB -0.963 31.527 32.500 -0.017 0.000 0.714 68 K HN 0.290 nan 8.250 nan 0.000 0.438 69 F N 1.438 121.357 119.950 -0.052 0.000 2.045 69 F HA -0.348 4.180 4.527 0.001 0.000 0.297 69 F C 1.995 177.789 175.800 -0.011 0.000 1.114 69 F CA 2.234 60.217 58.000 -0.029 0.000 1.207 69 F CB -0.124 38.856 39.000 -0.032 0.000 0.964 69 F HN 0.025 nan 8.300 nan 0.000 0.486 70 R N -0.389 120.302 120.500 0.319 0.000 2.092 70 R HA -0.142 4.198 4.340 0.001 0.000 0.231 70 R C 2.084 178.445 176.300 0.101 0.000 1.119 70 R CA 1.434 57.656 56.100 0.203 0.000 0.970 70 R CB -0.794 29.594 30.300 0.146 0.000 0.864 70 R HN 0.347 nan 8.270 nan 0.000 0.440 71 L N 1.652 122.908 121.223 0.054 0.000 2.046 71 L HA -0.137 4.203 4.340 0.001 0.000 0.208 71 L C 1.615 178.528 176.870 0.072 0.000 1.077 71 L CA 1.735 56.599 54.840 0.039 0.000 0.747 71 L CB -0.506 41.550 42.059 -0.005 0.000 0.896 71 L HN 0.107 nan 8.230 nan 0.000 0.432 72 N N -0.280 118.426 118.700 0.010 0.000 2.058 72 N HA -0.160 4.580 4.740 0.001 0.000 0.191 72 N C 1.914 177.409 175.510 -0.025 0.000 1.037 72 N CA 1.887 54.922 53.050 -0.025 0.000 0.848 72 N CB -0.438 37.996 38.487 -0.089 0.000 1.021 72 N HN 0.368 nan 8.380 nan 0.000 0.422 73 L N -0.003 121.184 121.223 -0.060 0.000 2.042 73 L HA -0.217 4.123 4.340 0.001 0.000 0.210 73 L C 2.433 179.313 176.870 0.016 0.000 1.076 73 L CA 1.308 56.115 54.840 -0.054 0.000 0.749 73 L CB -0.762 41.255 42.059 -0.070 0.000 0.893 73 L HN 0.171 nan 8.230 nan 0.000 0.432 74 Y N 1.375 121.651 120.300 -0.040 0.000 2.151 74 Y HA -0.299 4.251 4.550 0.001 0.000 0.284 74 Y C 2.429 178.310 175.900 -0.031 0.000 1.166 74 Y CA 1.942 60.027 58.100 -0.025 0.000 1.163 74 Y CB -0.168 38.283 38.460 -0.015 0.000 0.974 74 Y HN 0.217 nan 8.280 nan 0.000 0.511 75 E N -0.209 120.021 120.200 0.050 0.000 2.285 75 E HA -0.098 4.253 4.350 0.001 0.000 0.194 75 E C 2.033 178.571 176.600 -0.104 0.000 0.997 75 E CA 0.861 57.233 56.400 -0.046 0.000 0.845 75 E CB -0.058 29.677 29.700 0.058 0.000 0.782 75 E HN 0.529 nan 8.360 nan 0.000 0.491 76 L N 0.407 121.576 121.223 -0.090 0.000 2.249 76 L HA -0.048 4.293 4.340 0.001 0.000 0.207 76 L C 2.199 179.004 176.870 -0.108 0.000 1.090 76 L CA 0.758 55.545 54.840 -0.088 0.000 0.802 76 L CB 0.009 42.023 42.059 -0.075 0.000 0.947 76 L HN -0.010 nan 8.230 nan 0.000 0.453 77 K N -0.256 120.060 120.400 -0.139 0.000 2.029 77 K HA 0.012 4.333 4.320 0.001 0.000 0.205 77 K C 0.564 177.049 176.600 -0.191 0.000 1.042 77 K CA 0.365 56.568 56.287 -0.140 0.000 0.949 77 K CB 0.103 32.528 32.500 -0.125 0.000 0.740 77 K HN 0.137 nan 8.250 nan 0.000 0.442 78 E N 0.206 120.207 120.200 -0.331 0.000 2.409 78 E HA 0.002 4.353 4.350 0.001 0.000 0.257 78 E C 0.574 177.036 176.600 -0.230 0.000 1.150 78 E CA 0.218 56.405 56.400 -0.354 0.000 0.942 78 E CB 0.621 29.912 29.700 -0.682 0.000 0.979 78 E HN 0.368 nan 8.360 nan 0.000 0.447 79 G N 1.303 110.008 108.800 -0.159 0.000 3.702 79 G HA2 0.151 4.111 3.960 0.001 0.000 0.288 79 G HA3 0.151 4.111 3.960 0.001 0.000 0.288 79 G C 0.432 175.282 174.900 -0.083 0.000 1.193 79 G CA -0.207 44.830 45.100 -0.104 0.000 0.952 79 G HN 0.368 nan 8.290 nan 0.000 0.544 80 R N -1.548 118.891 120.500 -0.101 0.000 3.176 80 R HA 0.670 5.011 4.340 0.001 0.000 0.247 80 R C -1.117 175.185 176.300 0.003 0.000 1.382 80 R CA -0.994 55.081 56.100 -0.043 0.000 1.040 80 R CB 0.892 31.177 30.300 -0.025 0.000 1.426 80 R HN 0.013 nan 8.270 nan 0.000 0.485 81 Q N 0.980 120.807 119.800 0.045 0.000 2.325 81 Q HA 0.332 4.672 4.340 0.001 0.000 0.270 81 Q C -0.924 175.149 176.000 0.122 0.000 1.020 81 Q CA -1.059 54.789 55.803 0.074 0.000 0.785 81 Q CB 1.680 30.440 28.738 0.037 0.000 1.259 81 Q HN 0.527 nan 8.270 nan 0.000 0.452 82 I N 3.508 124.187 120.570 0.182 0.000 2.989 82 I HA -0.174 3.996 4.170 0.001 0.000 0.311 82 I C -0.585 175.546 176.117 0.024 0.000 1.221 82 I CA 1.192 62.565 61.300 0.121 0.000 1.449 82 I CB 0.341 38.316 38.000 -0.042 0.000 1.325 82 I HN 0.521 nan 8.210 nan 0.000 0.557 83 K N 8.769 129.166 120.400 -0.004 0.000 2.205 83 K HA 0.244 4.565 4.320 0.001 0.000 0.279 83 K C -1.778 174.754 176.600 -0.112 0.000 1.027 83 K CA -1.308 54.949 56.287 -0.049 0.000 0.932 83 K CB 0.735 33.206 32.500 -0.049 0.000 1.032 83 K HN 0.394 nan 8.250 nan 0.000 0.466 84 P HA -0.240 nan 4.420 nan 0.000 0.214 84 P C 0.717 177.753 177.300 -0.441 0.000 1.172 84 P CA 1.532 64.480 63.100 -0.254 0.000 0.925 84 P CB -0.011 31.503 31.700 -0.310 0.000 0.793 85 Y N -0.893 118.909 120.300 -0.830 0.000 2.283 85 Y HA -0.214 4.336 4.550 0.001 0.000 0.285 85 Y C 2.320 178.074 175.900 -0.244 0.000 1.176 85 Y CA 1.836 59.589 58.100 -0.579 0.000 1.229 85 Y CB -1.080 37.111 38.460 -0.448 0.000 0.975 85 Y HN 0.019 nan 8.280 nan 0.000 0.537 86 T N -0.585 113.924 114.554 -0.075 0.000 2.937 86 T HA -0.093 4.257 4.350 0.001 0.000 0.260 86 T C 1.819 176.431 174.700 -0.147 0.000 1.051 86 T CA 0.858 62.898 62.100 -0.100 0.000 1.141 86 T CB -0.370 68.419 68.868 -0.131 0.000 0.879 86 T HN 0.192 nan 8.240 nan 0.000 0.459 87 L N 1.331 122.469 121.223 -0.142 0.000 2.141 87 L HA 0.162 4.502 4.340 0.001 0.000 0.209 87 L C 2.256 179.095 176.870 -0.053 0.000 1.094 87 L CA 1.566 56.334 54.840 -0.120 0.000 0.763 87 L CB -0.611 41.404 42.059 -0.074 0.000 0.908 87 L HN 0.232 nan 8.230 nan 0.000 0.437 88 M N -1.402 118.194 119.600 -0.006 0.000 2.117 88 M HA -0.206 4.274 4.480 0.001 0.000 0.262 88 M C 2.054 178.360 176.300 0.009 0.000 1.065 88 M CA 2.163 57.486 55.300 0.038 0.000 1.114 88 M CB -0.087 32.579 32.600 0.110 0.000 1.361 88 M HN 0.308 nan 8.290 nan 0.000 0.408 89 S N 0.489 116.187 115.700 -0.002 0.000 2.447 89 S HA -0.108 4.363 4.470 0.001 0.000 0.233 89 S C 1.736 176.319 174.600 -0.029 0.000 1.006 89 S CA 1.310 59.506 58.200 -0.007 0.000 0.957 89 S CB -0.326 62.873 63.200 -0.003 0.000 0.773 89 S HN 0.598 nan 8.310 nan 0.000 0.507 90 M N 0.914 120.480 119.600 -0.057 0.000 2.236 90 M HA -0.012 4.468 4.480 0.001 0.000 0.266 90 M C 1.604 177.884 176.300 -0.033 0.000 1.070 90 M CA 1.269 56.529 55.300 -0.065 0.000 1.137 90 M CB -0.052 32.471 32.600 -0.128 0.000 1.378 90 M HN 0.139 nan 8.290 nan 0.000 0.426 91 V N 0.710 120.608 119.914 -0.028 0.000 2.591 91 V HA -0.092 4.029 4.120 0.001 0.000 0.249 91 V C 2.626 178.725 176.094 0.007 0.000 1.053 91 V CA 1.482 63.773 62.300 -0.016 0.000 1.068 91 V CB -1.203 30.610 31.823 -0.016 0.000 0.689 91 V HN 0.601 nan 8.190 nan 0.000 0.462 92 A N 0.601 123.426 122.820 0.009 0.000 2.019 92 A HA -0.253 4.068 4.320 0.001 0.000 0.219 92 A C 2.044 179.653 177.584 0.042 0.000 1.164 92 A CA 2.255 54.304 52.037 0.021 0.000 0.644 92 A CB -0.695 18.306 19.000 0.000 0.000 0.805 92 A HN 0.622 nan 8.150 nan 0.000 0.449 93 N N -0.324 118.394 118.700 0.030 0.000 2.251 93 N HA -0.034 4.706 4.740 0.001 0.000 0.181 93 N C 1.648 177.203 175.510 0.075 0.000 1.019 93 N CA 1.185 54.266 53.050 0.051 0.000 0.862 93 N CB -0.311 38.191 38.487 0.026 0.000 0.992 93 N HN 0.423 nan 8.380 nan 0.000 0.429 94 L N 0.135 121.388 121.223 0.050 0.000 2.083 94 L HA -0.048 4.293 4.340 0.001 0.000 0.209 94 L C 1.742 178.671 176.870 0.099 0.000 1.083 94 L CA 1.186 56.059 54.840 0.056 0.000 0.752 94 L CB -0.183 41.883 42.059 0.012 0.000 0.899 94 L HN 0.240 nan 8.230 nan 0.000 0.433 95 L N -1.553 119.726 121.223 0.093 0.000 2.072 95 L HA -0.200 4.141 4.340 0.001 0.000 0.205 95 L C 2.388 179.291 176.870 0.056 0.000 1.079 95 L CA 1.074 55.979 54.840 0.109 0.000 0.752 95 L CB -0.664 41.442 42.059 0.077 0.000 0.906 95 L HN 0.256 nan 8.230 nan 0.000 0.436 96 Y N 1.159 121.432 120.300 -0.045 0.000 2.574 96 Y HA -0.145 4.405 4.550 0.001 0.000 0.294 96 Y C 2.166 178.003 175.900 -0.104 0.000 1.142 96 Y CA 0.961 59.005 58.100 -0.093 0.000 1.314 96 Y CB -0.126 38.287 38.460 -0.079 0.000 0.991 96 Y HN 0.235 nan 8.280 nan 0.000 0.555 97 E N -0.366 119.835 120.200 0.002 0.000 2.478 97 E HA -0.091 4.260 4.350 0.001 0.000 0.198 97 E C 0.622 177.132 176.600 -0.150 0.000 1.046 97 E CA 0.463 56.838 56.400 -0.042 0.000 0.870 97 E CB 0.118 29.827 29.700 0.014 0.000 0.818 97 E HN 0.211 nan 8.360 nan 0.000 0.527 98 K N 0.606 120.871 120.400 -0.225 0.000 2.758 98 K HA 0.148 4.468 4.320 0.001 0.000 0.208 98 K C 0.920 177.274 176.600 -0.410 0.000 1.091 98 K CA -0.168 55.938 56.287 -0.300 0.000 1.059 98 K CB 0.805 33.079 32.500 -0.377 0.000 0.801 98 K HN -0.091 nan 8.250 nan 0.000 0.470 99 R N 0.538 120.663 120.500 -0.626 0.000 2.133 99 R HA -0.082 4.258 4.340 0.001 0.000 0.247 99 R C 0.417 176.213 176.300 -0.841 0.000 1.151 99 R CA 1.725 57.254 56.100 -0.952 0.000 0.971 99 R CB -0.318 29.030 30.300 -1.587 0.000 0.866 99 R HN 0.129 nan 8.270 nan 0.000 0.447 100 F N -0.816 118.991 119.950 -0.238 0.000 2.983 100 F HA 0.433 4.960 4.527 0.001 0.000 0.307 100 F C 0.372 176.082 175.800 -0.150 0.000 1.218 100 F CA 0.081 57.984 58.000 -0.162 0.000 1.323 100 F CB 1.408 40.333 39.000 -0.125 0.000 0.989 100 F HN 0.213 nan 8.300 nan 0.000 0.509 101 G N 1.875 110.609 108.800 -0.109 0.000 3.487 101 G HA2 0.006 3.966 3.960 0.001 0.000 0.235 101 G HA3 0.006 3.966 3.960 0.001 0.000 0.235 101 G C -3.089 171.626 174.900 -0.309 0.000 3.868 101 G CA -0.786 44.230 45.100 -0.141 0.000 0.522 101 G HN -0.023 nan 8.290 nan 0.000 0.295 102 P HA 0.329 nan 4.420 nan 0.000 0.274 102 P C -0.538 176.384 177.300 -0.630 0.000 1.237 102 P CA -0.255 62.556 63.100 -0.481 0.000 0.793 102 P CB 1.196 32.646 31.700 -0.416 0.000 0.977 103 Y N -0.171 119.915 120.300 -0.357 0.000 2.346 103 Y HA 0.111 4.662 4.550 0.001 0.000 0.330 103 Y C 0.632 176.297 175.900 -0.392 0.000 1.178 103 Y CA -0.004 57.935 58.100 -0.268 0.000 1.331 103 Y CB 0.363 38.747 38.460 -0.127 0.000 1.253 103 Y HN 0.279 nan 8.280 nan 0.000 0.529 104 Y N 1.863 122.257 120.300 0.158 0.000 2.724 104 Y HA 0.311 4.861 4.550 0.001 0.000 0.332 104 Y C 0.344 176.304 175.900 0.099 0.000 1.276 104 Y CA -0.241 57.918 58.100 0.097 0.000 1.597 104 Y CB 0.547 39.047 38.460 0.067 0.000 1.584 104 Y HN 0.435 nan 8.280 nan 0.000 0.478 105 T N 1.694 116.333 114.554 0.141 0.000 3.193 105 T HA 0.327 4.677 4.350 0.001 0.000 0.332 105 T C -1.286 173.457 174.700 0.072 0.000 1.208 105 T CA -0.772 61.395 62.100 0.112 0.000 1.080 105 T CB 0.786 69.704 68.868 0.084 0.000 1.180 105 T HN 0.477 nan 8.240 nan 0.000 0.469 106 E N 5.178 125.421 120.200 0.072 0.000 2.121 106 E HA 0.367 4.718 4.350 0.001 0.000 0.255 106 E C -2.516 174.110 176.600 0.044 0.000 0.906 106 E CA -1.978 54.453 56.400 0.051 0.000 0.745 106 E CB 1.376 31.108 29.700 0.054 0.000 1.155 106 E HN 0.376 nan 8.360 nan 0.000 0.424 107 P HA 0.014 nan 4.420 nan 0.000 0.270 107 P C -0.763 176.550 177.300 0.022 0.000 1.223 107 P CA -0.277 62.843 63.100 0.034 0.000 0.785 107 P CB 0.742 32.454 31.700 0.020 0.000 0.923 108 V N 3.394 123.326 119.914 0.030 0.000 2.577 108 V HA 0.406 4.527 4.120 0.001 0.000 0.303 108 V C -0.017 176.090 176.094 0.022 0.000 1.042 108 V CA -0.404 61.901 62.300 0.008 0.000 0.872 108 V CB 1.630 33.459 31.823 0.011 0.000 0.998 108 V HN 0.382 nan 8.190 nan 0.000 0.423 109 I N 3.824 124.387 120.570 -0.012 0.000 2.404 109 I HA 0.831 5.001 4.170 0.001 0.000 0.293 109 I C 0.080 176.193 176.117 -0.005 0.000 0.992 109 I CA -0.548 60.768 61.300 0.026 0.000 1.149 109 I CB 1.956 39.993 38.000 0.062 0.000 1.315 109 I HN 0.708 nan 8.210 nan 0.000 0.446 110 A N 4.549 127.415 122.820 0.076 0.000 2.381 110 A HA 0.948 5.268 4.320 0.001 0.000 0.299 110 A C -0.412 177.268 177.584 0.160 0.000 1.049 110 A CA -0.384 51.699 52.037 0.077 0.000 0.715 110 A CB 1.691 20.725 19.000 0.056 0.000 1.222 110 A HN 0.904 nan 8.150 nan 0.000 0.428 111 G N 0.168 109.079 108.800 0.186 0.000 2.441 111 G HA2 0.546 4.507 3.960 0.001 0.000 0.294 111 G HA3 0.546 4.507 3.960 0.001 0.000 0.294 111 G C -1.845 173.172 174.900 0.195 0.000 1.393 111 G CA -0.693 44.526 45.100 0.198 0.000 0.796 111 G HN 0.799 nan 8.290 nan 0.000 0.494 112 L N 0.748 122.063 121.223 0.154 0.000 2.346 112 L HA 0.420 4.761 4.340 0.001 0.000 0.274 112 L C -0.232 176.683 176.870 0.075 0.000 1.007 112 L CA -1.060 53.855 54.840 0.126 0.000 0.818 112 L CB 1.957 44.089 42.059 0.122 0.000 1.284 112 L HN 0.519 nan 8.230 nan 0.000 0.424 113 D N 4.202 124.618 120.400 0.028 0.000 2.533 113 D HA -0.023 4.617 4.640 0.001 0.000 0.236 113 D C -1.461 174.838 176.300 -0.003 0.000 1.137 113 D CA -0.835 53.150 54.000 -0.026 0.000 0.867 113 D CB 1.553 42.289 40.800 -0.106 0.000 1.170 113 D HN 0.320 nan 8.370 nan 0.000 0.474 114 P HA -0.094 nan 4.420 nan 0.000 0.223 114 P C 0.172 177.478 177.300 0.009 0.000 1.151 114 P CA 0.898 64.006 63.100 0.013 0.000 0.787 114 P CB 0.479 32.187 31.700 0.014 0.000 0.788 115 K N -0.500 119.894 120.400 -0.010 0.000 3.239 115 K HA 0.395 4.715 4.320 0.001 0.000 0.204 115 K C -0.707 175.877 176.600 -0.026 0.000 1.126 115 K CA -0.095 56.188 56.287 -0.008 0.000 0.948 115 K CB 0.648 33.141 32.500 -0.012 0.000 0.818 115 K HN -0.047 nan 8.250 nan 0.000 0.480 116 T N -1.731 112.803 114.554 -0.032 0.000 2.676 116 T HA 0.096 4.446 4.350 0.001 0.000 0.308 116 T C 0.056 174.731 174.700 -0.042 0.000 1.740 116 T CA -0.777 61.269 62.100 -0.089 0.000 0.982 116 T CB 0.080 68.778 68.868 -0.283 0.000 1.724 116 T HN 0.039 nan 8.240 nan 0.000 0.497 117 F N 0.328 120.307 119.950 0.050 0.000 2.149 117 F HA 0.455 4.982 4.527 0.001 0.000 0.294 117 F C 0.974 176.822 175.800 0.080 0.000 1.095 117 F CA 0.038 58.074 58.000 0.059 0.000 1.276 117 F CB -0.567 38.464 39.000 0.053 0.000 1.023 117 F HN 0.193 nan 8.300 nan 0.000 0.480 118 K N 4.026 124.065 120.400 -0.603 0.000 2.344 118 K HA -0.133 4.188 4.320 0.001 0.000 0.240 118 K C -2.436 174.221 176.600 0.096 0.000 1.136 118 K CA 0.026 56.174 56.287 -0.231 0.000 1.178 118 K CB -0.993 31.297 32.500 -0.350 0.000 0.718 118 K HN 0.278 nan 8.250 nan 0.000 0.513 119 P HA 0.254 nan 4.420 nan 0.000 0.282 119 P C -0.789 176.672 177.300 0.267 0.000 1.249 119 P CA -0.405 62.827 63.100 0.220 0.000 0.806 119 P CB 0.689 32.519 31.700 0.216 0.000 0.984 120 F N 4.431 124.409 119.950 0.047 0.000 2.574 120 F HA 0.592 5.120 4.527 0.001 0.000 0.313 120 F C -1.080 174.701 175.800 -0.031 0.000 1.130 120 F CA -0.961 57.034 58.000 -0.007 0.000 0.936 120 F CB 1.241 40.221 39.000 -0.033 0.000 1.219 120 F HN 0.262 nan 8.300 nan 0.000 0.445 121 I N 4.481 124.559 120.570 -0.820 0.000 2.769 121 I HA 0.883 5.053 4.170 0.001 0.000 0.298 121 I C -1.259 174.328 176.117 -0.882 0.000 1.128 121 I CA -0.733 60.171 61.300 -0.660 0.000 1.031 121 I CB 1.816 39.638 38.000 -0.297 0.000 1.235 121 I HN 0.872 nan 8.210 nan 0.000 0.423 122 C N 2.127 121.082 119.300 -0.575 0.000 3.306 122 C HA 0.938 5.398 4.460 0.001 0.000 0.335 122 C C -0.423 174.452 174.990 -0.192 0.000 1.382 122 C CA 0.128 58.904 59.018 -0.404 0.000 1.254 122 C CB 1.197 28.683 27.740 -0.423 0.000 1.555 122 C HN 1.277 nan 8.230 nan 0.000 0.463 123 S N 0.609 116.236 115.700 -0.121 0.000 2.661 123 S HA 0.948 5.419 4.470 0.001 0.000 0.285 123 S C -1.370 173.213 174.600 -0.029 0.000 1.138 123 S CA -0.658 57.509 58.200 -0.055 0.000 0.855 123 S CB 1.423 64.602 63.200 -0.036 0.000 1.136 123 S HN 1.112 nan 8.310 nan 0.000 0.484 124 L N 0.476 121.697 121.223 -0.004 0.000 2.322 124 L HA 0.634 4.974 4.340 0.001 0.000 0.252 124 L C -0.680 176.203 176.870 0.023 0.000 1.055 124 L CA -0.711 54.135 54.840 0.009 0.000 0.849 124 L CB 1.317 43.383 42.059 0.011 0.000 1.446 124 L HN 0.636 nan 8.230 nan 0.000 0.416 125 D N -0.070 120.346 120.400 0.027 0.000 2.354 125 D HA 0.301 4.942 4.640 0.001 0.000 0.247 125 D C 0.805 177.121 176.300 0.027 0.000 1.138 125 D CA -0.331 53.688 54.000 0.032 0.000 0.958 125 D CB 1.300 42.122 40.800 0.036 0.000 1.144 125 D HN 0.375 nan 8.370 nan 0.000 0.458 126 L N 0.467 121.701 121.223 0.017 0.000 2.456 126 L HA 0.042 4.382 4.340 0.001 0.000 0.224 126 L C 1.541 178.390 176.870 -0.035 0.000 1.148 126 L CA 1.215 56.048 54.840 -0.011 0.000 0.825 126 L CB -1.527 40.502 42.059 -0.050 0.000 0.937 126 L HN 0.467 nan 8.230 nan 0.000 0.450 127 I N -3.360 117.201 120.570 -0.015 0.000 3.914 127 I HA 0.674 4.844 4.170 0.001 0.000 0.333 127 I C 1.131 177.319 176.117 0.119 0.000 1.449 127 I CA 0.241 61.534 61.300 -0.010 0.000 1.135 127 I CB -0.133 37.830 38.000 -0.063 0.000 1.073 127 I HN 0.239 nan 8.210 nan 0.000 0.401 128 G N 1.327 110.176 108.800 0.083 0.000 2.141 128 G HA2 -0.286 3.674 3.960 0.001 0.000 0.231 128 G HA3 -0.286 3.674 3.960 0.001 0.000 0.231 128 G C 0.226 175.155 174.900 0.047 0.000 0.984 128 G CA -0.023 45.127 45.100 0.084 0.000 0.660 128 G HN 0.585 nan 8.290 nan 0.000 0.525 129 C N 3.303 122.628 119.300 0.042 0.000 2.499 129 C HA 0.702 5.162 4.460 0.001 0.000 0.386 129 C C -1.214 173.781 174.990 0.008 0.000 1.293 129 C CA -1.352 57.673 59.018 0.013 0.000 1.884 129 C CB 0.558 28.309 27.740 0.019 0.000 2.509 129 C HN 0.457 nan 8.230 nan 0.000 0.566 130 P HA 0.410 nan 4.420 nan 0.000 0.285 130 P C -1.197 176.094 177.300 -0.014 0.000 1.269 130 P CA -0.602 62.496 63.100 -0.005 0.000 0.844 130 P CB 1.509 33.213 31.700 0.006 0.000 1.094 131 M N 2.400 121.976 119.600 -0.041 0.000 2.224 131 M HA 0.366 4.846 4.480 0.001 0.000 0.281 131 M C -1.653 174.571 176.300 -0.126 0.000 1.025 131 M CA -0.865 54.400 55.300 -0.060 0.000 0.954 131 M CB 1.909 34.481 32.600 -0.047 0.000 1.639 131 M HN 0.157 nan 8.290 nan 0.000 0.461 132 V N 1.787 121.624 119.914 -0.129 0.000 2.495 132 V HA 0.978 5.099 4.120 0.001 0.000 0.298 132 V C -0.357 175.624 176.094 -0.188 0.000 1.031 132 V CA -0.180 61.986 62.300 -0.224 0.000 0.871 132 V CB 1.110 32.841 31.823 -0.154 0.000 0.988 132 V HN 0.929 nan 8.190 nan 0.000 0.432 133 T N -0.830 113.566 114.554 -0.263 0.000 2.865 133 T HA 0.514 4.864 4.350 0.001 0.000 0.294 133 T C -0.197 174.351 174.700 -0.254 0.000 1.119 133 T CA -0.497 61.449 62.100 -0.256 0.000 1.007 133 T CB 2.332 70.987 68.868 -0.356 0.000 1.225 133 T HN 0.563 nan 8.240 nan 0.000 0.515 134 D N 0.177 120.433 120.400 -0.240 0.000 2.349 134 D HA 0.128 4.769 4.640 0.001 0.000 0.214 134 D C 0.532 176.652 176.300 -0.301 0.000 1.063 134 D CA 0.575 54.487 54.000 -0.147 0.000 0.847 134 D CB 0.481 41.275 40.800 -0.009 0.000 0.933 134 D HN 0.750 nan 8.370 nan 0.000 0.513 135 D N -0.201 119.752 120.400 -0.745 0.000 3.094 135 D HA 0.097 4.737 4.640 0.001 0.000 0.267 135 D C 0.517 176.215 176.300 -1.004 0.000 1.542 135 D CA 0.128 53.197 54.000 -1.552 0.000 1.157 135 D CB -0.077 39.424 40.800 -2.165 0.000 1.098 135 D HN 0.164 nan 8.370 nan 0.000 0.340 136 F N -0.600 118.986 119.950 -0.607 0.000 2.745 136 F HA 0.743 5.270 4.527 0.001 0.000 0.316 136 F C -1.445 174.217 175.800 -0.229 0.000 1.155 136 F CA -1.815 55.970 58.000 -0.357 0.000 0.937 136 F CB 1.437 40.241 39.000 -0.327 0.000 1.361 136 F HN 0.124 nan 8.300 nan 0.000 0.472 137 V N -0.409 119.584 119.914 0.133 0.000 2.969 137 V HA 0.906 5.027 4.120 0.001 0.000 0.304 137 V C -1.122 174.976 176.094 0.006 0.000 1.192 137 V CA -0.672 61.661 62.300 0.054 0.000 0.962 137 V CB 0.781 32.570 31.823 -0.058 0.000 1.045 137 V HN 1.590 nan 8.190 nan 0.000 0.428 138 V N -0.167 119.698 119.914 -0.081 0.000 3.001 138 V HA 1.031 5.152 4.120 0.001 0.000 0.314 138 V C -0.184 175.834 176.094 -0.126 0.000 1.099 138 V CA -0.518 61.672 62.300 -0.182 0.000 0.989 138 V CB 1.817 33.370 31.823 -0.449 0.000 1.040 138 V HN 1.228 nan 8.190 nan 0.000 0.434 139 S N 0.086 115.730 115.700 -0.095 0.000 2.548 139 S HA 0.935 5.406 4.470 0.001 0.000 0.278 139 S C -0.108 174.481 174.600 -0.019 0.000 1.150 139 S CA 0.193 58.372 58.200 -0.035 0.000 0.907 139 S CB 1.321 64.522 63.200 0.003 0.000 1.108 139 S HN 2.277 nan 8.310 nan 0.000 0.459 140 G N 1.042 109.844 108.800 0.003 0.000 2.315 140 G HA2 0.100 4.061 3.960 0.001 0.000 0.296 140 G HA3 0.100 4.061 3.960 0.001 0.000 0.296 140 G C 0.372 175.281 174.900 0.015 0.000 1.289 140 G CA 0.254 45.364 45.100 0.017 0.000 0.996 140 G HN 1.119 nan 8.290 nan 0.000 0.487 141 T N -2.398 112.165 114.554 0.015 0.000 3.160 141 T HA 0.162 4.512 4.350 0.001 0.000 0.257 141 T C 1.500 176.202 174.700 0.002 0.000 1.147 141 T CA 1.806 63.915 62.100 0.014 0.000 1.064 141 T CB -0.899 67.976 68.868 0.012 0.000 0.949 141 T HN 1.808 nan 8.240 nan 0.000 0.526 142 C N -0.139 119.152 119.300 -0.015 0.000 2.913 142 C HA 0.924 5.384 4.460 0.001 0.000 0.246 142 C C 2.230 177.189 174.990 -0.051 0.000 1.857 142 C CA -1.129 57.874 59.018 -0.024 0.000 1.690 142 C CB -1.096 26.625 27.740 -0.033 0.000 3.235 142 C HN 0.441 nan 8.230 nan 0.000 0.475 143 A N 1.894 124.685 122.820 -0.048 0.000 1.884 143 A HA -0.235 4.085 4.320 0.001 0.000 0.219 143 A C 2.155 179.722 177.584 -0.027 0.000 1.197 143 A CA 2.415 54.379 52.037 -0.120 0.000 0.637 143 A CB -0.556 18.457 19.000 0.021 0.000 0.827 143 A HN 0.741 nan 8.150 nan 0.000 0.450 144 E N -0.992 119.278 120.200 0.116 0.000 2.038 144 E HA -0.265 4.086 4.350 0.001 0.000 0.195 144 E C 2.360 179.017 176.600 0.096 0.000 1.000 144 E CA 1.656 58.162 56.400 0.177 0.000 0.803 144 E CB -0.191 29.575 29.700 0.110 0.000 0.750 144 E HN 0.718 nan 8.360 nan 0.000 0.448 145 Q N 0.137 119.950 119.800 0.022 0.000 2.061 145 Q HA -0.147 4.194 4.340 0.001 0.000 0.204 145 Q C 2.111 178.084 176.000 -0.045 0.000 0.984 145 Q CA 1.611 57.408 55.803 -0.009 0.000 0.846 145 Q CB -0.140 28.582 28.738 -0.026 0.000 0.902 145 Q HN 0.304 nan 8.270 nan 0.000 0.421 146 M N -1.205 118.331 119.600 -0.107 0.000 2.149 146 M HA -0.206 4.274 4.480 0.001 0.000 0.261 146 M C 1.652 177.820 176.300 -0.221 0.000 1.064 146 M CA 1.583 56.764 55.300 -0.198 0.000 1.102 146 M CB -0.349 32.084 32.600 -0.278 0.000 1.369 146 M HN 0.293 nan 8.290 nan 0.000 0.408 147 Y N -0.154 120.082 120.300 -0.107 0.000 2.224 147 Y HA -0.149 4.402 4.550 0.001 0.000 0.289 147 Y C 2.605 178.431 175.900 -0.123 0.000 1.146 147 Y CA 0.912 58.945 58.100 -0.111 0.000 1.182 147 Y CB -0.797 37.661 38.460 -0.003 0.000 0.983 147 Y HN 0.311 nan 8.280 nan 0.000 0.524 148 G N 0.227 109.071 108.800 0.075 0.000 2.514 148 G HA2 -0.293 3.667 3.960 0.001 0.000 0.217 148 G HA3 -0.293 3.667 3.960 0.001 0.000 0.217 148 G C 1.572 176.457 174.900 -0.025 0.000 1.198 148 G CA 1.404 46.520 45.100 0.026 0.000 0.780 148 G HN 0.119 nan 8.290 nan 0.000 0.565 149 M N 0.406 119.961 119.600 -0.074 0.000 2.065 149 M HA -0.062 4.419 4.480 0.001 0.000 0.259 149 M C 2.879 179.095 176.300 -0.140 0.000 1.071 149 M CA 0.829 56.071 55.300 -0.096 0.000 1.109 149 M CB -1.790 30.739 32.600 -0.118 0.000 1.313 149 M HN 0.304 nan 8.290 nan 0.000 0.408 150 C N 0.904 120.011 119.300 -0.322 0.000 2.391 150 C HA -0.170 4.290 4.460 0.001 0.000 0.276 150 C C 2.377 177.224 174.990 -0.238 0.000 1.217 150 C CA 0.916 59.562 59.018 -0.620 0.000 1.766 150 C CB -1.141 25.528 27.740 -1.786 0.000 2.046 150 C HN 0.525 nan 8.230 nan 0.000 0.475 151 E N 0.429 120.597 120.200 -0.054 0.000 2.516 151 E HA -0.022 4.328 4.350 0.001 0.000 0.199 151 E C 1.570 178.250 176.600 0.134 0.000 1.069 151 E CA 0.528 57.028 56.400 0.167 0.000 0.876 151 E CB -0.107 29.687 29.700 0.158 0.000 0.843 151 E HN 0.662 nan 8.360 nan 0.000 0.530 152 S N -0.733 115.015 115.700 0.080 0.000 2.787 152 S HA 0.256 4.727 4.470 0.001 0.000 0.255 152 S C 1.370 176.007 174.600 0.062 0.000 1.051 152 S CA -0.330 57.910 58.200 0.067 0.000 1.124 152 S CB 0.717 63.936 63.200 0.031 0.000 1.104 152 S HN 0.105 nan 8.310 nan 0.000 0.623 153 L N -1.055 120.216 121.223 0.080 0.000 2.840 153 L HA 0.404 4.744 4.340 0.001 0.000 0.249 153 L C 0.054 177.004 176.870 0.133 0.000 1.119 153 L CA -0.044 54.837 54.840 0.068 0.000 0.930 153 L CB 0.272 42.343 42.059 0.020 0.000 1.295 153 L HN 0.302 nan 8.230 nan 0.000 0.534 154 W N 3.272 124.601 121.300 0.048 0.000 2.266 154 W HA 0.236 4.896 4.660 0.000 0.000 0.317 154 W C 0.018 176.603 176.519 0.109 0.000 1.310 154 W CA 0.147 57.560 57.345 0.114 0.000 1.207 154 W CB 0.574 30.192 29.460 0.263 0.000 1.199 154 W HN -0.081 nan 8.180 nan 0.000 0.544 155 E N 7.014 126.762 120.200 -0.753 0.000 2.210 155 E HA 0.166 4.516 4.350 0.001 0.000 0.266 155 E C -1.783 174.031 176.600 -1.309 0.000 0.883 155 E CA -1.796 54.176 56.400 -0.712 0.000 0.761 155 E CB 2.026 31.521 29.700 -0.341 0.000 1.156 155 E HN 0.177 nan 8.360 nan 0.000 0.412 156 P HA -0.263 nan 4.420 nan 0.000 0.221 156 P C -0.321 176.729 177.300 -0.417 0.000 1.160 156 P CA 1.513 64.192 63.100 -0.702 0.000 0.933 156 P CB 0.222 31.789 31.700 -0.222 0.000 0.793 157 N N -0.613 117.921 118.700 -0.277 0.000 2.321 157 N HA 0.430 5.170 4.740 0.001 0.000 0.299 157 N C -0.392 175.034 175.510 -0.140 0.000 1.048 157 N CA -0.176 52.791 53.050 -0.138 0.000 0.836 157 N CB 1.602 40.043 38.487 -0.076 0.000 1.269 157 N HN 0.006 nan 8.380 nan 0.000 0.486 158 M N 1.094 120.651 119.600 -0.072 0.000 2.378 158 M HA 0.208 4.689 4.480 0.001 0.000 0.289 158 M C -0.894 175.407 176.300 0.002 0.000 1.136 158 M CA -1.005 54.274 55.300 -0.035 0.000 0.917 158 M CB 2.667 35.261 32.600 -0.011 0.000 1.669 158 M HN 0.439 nan 8.290 nan 0.000 0.461 159 D N 1.819 122.203 120.400 -0.026 0.000 2.358 159 D HA 0.203 4.844 4.640 0.001 0.000 0.244 159 D C -2.247 174.081 176.300 0.048 0.000 1.163 159 D CA -1.330 52.658 54.000 -0.021 0.000 0.945 159 D CB 0.609 41.349 40.800 -0.100 0.000 1.152 159 D HN 0.187 nan 8.370 nan 0.000 0.451 160 P HA -0.187 nan 4.420 nan 0.000 0.218 160 P C 0.460 177.842 177.300 0.137 0.000 1.154 160 P CA 1.583 64.737 63.100 0.090 0.000 0.872 160 P CB 0.129 31.863 31.700 0.056 0.000 0.790 161 D N -2.821 117.653 120.400 0.122 0.000 2.149 161 D HA -0.120 4.520 4.640 0.001 0.000 0.201 161 D C 1.567 178.059 176.300 0.320 0.000 0.972 161 D CA 0.970 55.084 54.000 0.190 0.000 0.835 161 D CB -0.657 40.229 40.800 0.144 0.000 0.966 161 D HN 0.420 nan 8.370 nan 0.000 0.476 162 H N -0.770 118.346 119.070 0.077 0.000 2.547 162 H HA 0.106 4.663 4.556 0.001 0.000 0.266 162 H C 1.346 176.709 175.328 0.058 0.000 0.988 162 H CA -0.207 55.875 56.048 0.056 0.000 1.147 162 H CB 0.642 30.410 29.762 0.009 0.000 1.365 162 H HN 0.074 nan 8.280 nan 0.000 0.589 163 L N -0.411 120.938 121.223 0.209 0.000 2.269 163 L HA 0.016 4.356 4.340 0.001 0.000 0.200 163 L C 2.021 178.982 176.870 0.152 0.000 1.069 163 L CA 0.853 55.791 54.840 0.163 0.000 0.804 163 L CB -0.545 41.614 42.059 0.166 0.000 0.987 163 L HN 0.053 nan 8.230 nan 0.000 0.468 164 F N 0.740 120.724 119.950 0.057 0.000 2.095 164 F HA -0.216 4.311 4.527 0.001 0.000 0.298 164 F C 2.234 178.041 175.800 0.013 0.000 1.104 164 F CA 1.941 59.958 58.000 0.029 0.000 1.232 164 F CB -0.110 38.902 39.000 0.020 0.000 0.987 164 F HN 0.129 nan 8.300 nan 0.000 0.475 165 E N -0.143 120.132 120.200 0.125 0.000 2.204 165 E HA -0.118 4.232 4.350 0.001 0.000 0.194 165 E C 2.206 178.735 176.600 -0.118 0.000 0.989 165 E CA 1.510 57.894 56.400 -0.026 0.000 0.824 165 E CB -0.548 29.192 29.700 0.066 0.000 0.756 165 E HN 0.466 nan 8.360 nan 0.000 0.477 166 T N 1.383 115.899 114.554 -0.063 0.000 2.852 166 T HA 0.034 4.384 4.350 0.001 0.000 0.256 166 T C 2.048 176.707 174.700 -0.068 0.000 1.038 166 T CA 0.324 62.399 62.100 -0.041 0.000 1.141 166 T CB -0.090 68.798 68.868 0.032 0.000 0.869 166 T HN 0.100 nan 8.240 nan 0.000 0.439 167 I N 0.925 121.448 120.570 -0.077 0.000 2.493 167 I HA -0.130 4.040 4.170 0.001 0.000 0.254 167 I C 2.178 178.178 176.117 -0.195 0.000 1.160 167 I CA 0.794 62.035 61.300 -0.099 0.000 1.445 167 I CB 0.046 38.012 38.000 -0.057 0.000 1.086 167 I HN 0.150 nan 8.210 nan 0.000 0.433 168 S N 0.150 115.647 115.700 -0.337 0.000 2.428 168 S HA -0.138 4.332 4.470 0.001 0.000 0.230 168 S C 1.837 176.300 174.600 -0.227 0.000 1.014 168 S CA 0.852 58.821 58.200 -0.384 0.000 0.957 168 S CB -0.050 62.732 63.200 -0.696 0.000 0.784 168 S HN 0.469 nan 8.310 nan 0.000 0.499 169 Q N 0.814 120.506 119.800 -0.181 0.000 2.096 169 Q HA 0.179 4.520 4.340 0.001 0.000 0.197 169 Q C 2.515 178.452 176.000 -0.105 0.000 0.964 169 Q CA 1.123 56.854 55.803 -0.120 0.000 0.838 169 Q CB -0.670 28.012 28.738 -0.095 0.000 0.906 169 Q HN 0.527 nan 8.270 nan 0.000 0.444 170 A N 1.265 124.017 122.820 -0.112 0.000 1.865 170 A HA -0.213 4.107 4.320 0.001 0.000 0.217 170 A C 2.123 179.638 177.584 -0.114 0.000 1.191 170 A CA 1.606 53.573 52.037 -0.117 0.000 0.623 170 A CB -0.446 18.469 19.000 -0.142 0.000 0.826 170 A HN 0.211 nan 8.150 nan 0.000 0.444 171 M N -0.382 119.149 119.600 -0.116 0.000 2.315 171 M HA -0.119 4.361 4.480 0.001 0.000 0.264 171 M C 2.297 178.548 176.300 -0.082 0.000 1.075 171 M CA 1.578 56.819 55.300 -0.099 0.000 1.093 171 M CB -1.657 30.883 32.600 -0.100 0.000 1.251 171 M HN 0.425 nan 8.290 nan 0.000 0.449 172 L N 0.226 121.400 121.223 -0.083 0.000 2.123 172 L HA -0.335 4.006 4.340 0.001 0.000 0.217 172 L C 2.167 179.004 176.870 -0.055 0.000 1.081 172 L CA 1.366 56.167 54.840 -0.065 0.000 0.772 172 L CB -1.094 40.924 42.059 -0.068 0.000 0.890 172 L HN 0.472 nan 8.230 nan 0.000 0.437 173 N N -0.508 118.156 118.700 -0.061 0.000 2.333 173 N HA -0.021 4.719 4.740 0.001 0.000 0.178 173 N C 1.885 177.366 175.510 -0.049 0.000 1.018 173 N CA 1.241 54.260 53.050 -0.051 0.000 0.882 173 N CB 0.011 38.468 38.487 -0.051 0.000 0.984 173 N HN 0.330 nan 8.380 nan 0.000 0.434 174 A N 1.019 123.803 122.820 -0.060 0.000 1.840 174 A HA -0.020 4.301 4.320 0.001 0.000 0.214 174 A C 2.323 179.879 177.584 -0.046 0.000 1.198 174 A CA 0.940 52.943 52.037 -0.057 0.000 0.608 174 A CB -0.878 18.074 19.000 -0.079 0.000 0.839 174 A HN 0.050 nan 8.150 nan 0.000 0.443 175 V N 0.907 120.792 119.914 -0.049 0.000 2.794 175 V HA -0.223 3.898 4.120 0.001 0.000 0.260 175 V C 1.187 177.262 176.094 -0.032 0.000 1.103 175 V CA 2.288 64.565 62.300 -0.038 0.000 1.125 175 V CB -0.884 30.917 31.823 -0.037 0.000 0.702 175 V HN 0.489 nan 8.190 nan 0.000 0.494 176 D N -0.744 119.636 120.400 -0.032 0.000 2.339 176 D HA 0.082 4.722 4.640 0.001 0.000 0.217 176 D C 1.648 177.933 176.300 -0.024 0.000 1.050 176 D CA 0.222 54.205 54.000 -0.027 0.000 0.856 176 D CB 0.120 40.903 40.800 -0.028 0.000 0.922 176 D HN 0.156 nan 8.370 nan 0.000 0.518 177 R N 0.595 121.081 120.500 -0.024 0.000 2.629 177 R HA 0.170 4.510 4.340 0.001 0.000 0.386 177 R C -0.718 175.572 176.300 -0.018 0.000 1.071 177 R CA -0.105 55.983 56.100 -0.019 0.000 1.104 177 R CB 0.625 30.915 30.300 -0.017 0.000 1.370 177 R HN -0.001 nan 8.270 nan 0.000 0.574 178 D N -0.462 119.925 120.400 -0.021 0.000 2.575 178 D HA 0.275 4.915 4.640 0.001 0.000 0.250 178 D C 0.580 176.866 176.300 -0.024 0.000 1.279 178 D CA -0.297 53.691 54.000 -0.020 0.000 0.925 178 D CB 1.804 42.592 40.800 -0.021 0.000 1.261 178 D HN 0.027 nan 8.370 nan 0.000 0.567 179 A N 2.723 125.528 122.820 -0.025 0.000 2.019 179 A HA -0.060 4.260 4.320 0.001 0.000 0.219 179 A C 1.662 179.222 177.584 -0.040 0.000 1.164 179 A CA 1.766 53.784 52.037 -0.031 0.000 0.644 179 A CB -0.214 18.767 19.000 -0.032 0.000 0.805 179 A HN 0.736 nan 8.150 nan 0.000 0.449 180 V N -3.848 116.042 119.914 -0.040 0.000 3.376 180 V HA 0.376 4.496 4.120 0.001 0.000 0.313 180 V C 0.307 176.378 176.094 -0.038 0.000 1.393 180 V CA 0.012 62.281 62.300 -0.052 0.000 1.125 180 V CB -0.382 31.405 31.823 -0.061 0.000 1.037 180 V HN 0.177 nan 8.190 nan 0.000 0.440 181 S N 0.308 115.992 115.700 -0.027 0.000 2.513 181 S HA 0.935 5.406 4.470 0.001 0.000 0.299 181 S C 0.350 174.941 174.600 -0.016 0.000 1.087 181 S CA 0.218 58.408 58.200 -0.015 0.000 1.012 181 S CB 1.721 64.913 63.200 -0.014 0.000 1.044 181 S HN 1.190 nan 8.310 nan 0.000 0.485 182 G N 1.632 110.429 108.800 -0.005 0.000 2.233 182 G HA2 0.178 4.138 3.960 0.001 0.000 0.162 182 G HA3 0.178 4.138 3.960 0.001 0.000 0.162 182 G C -0.632 174.271 174.900 0.006 0.000 1.327 182 G CA -0.288 44.808 45.100 -0.006 0.000 1.187 182 G HN 0.743 nan 8.290 nan 0.000 0.479 183 M N -0.268 119.332 119.600 0.000 0.000 2.537 183 M HA 0.028 4.508 4.480 0.001 0.000 0.205 183 M C 0.853 177.163 176.300 0.016 0.000 0.450 183 M CA 2.012 57.317 55.300 0.009 0.000 0.553 183 M CB -2.565 30.046 32.600 0.017 0.000 2.046 183 M HN 2.823 nan 8.290 nan 0.000 0.797 184 G N -1.296 107.508 108.800 0.006 0.000 2.674 184 G HA2 0.178 4.138 3.960 0.001 0.000 0.686 184 G HA3 0.178 4.138 3.960 0.001 0.000 0.686 184 G C -1.032 173.869 174.900 0.001 0.000 1.195 184 G CA -0.645 44.458 45.100 0.005 0.000 0.776 184 G HN 0.637 nan 8.290 nan 0.000 0.654 185 V N 2.590 122.497 119.914 -0.012 0.000 2.914 185 V HA 0.857 4.978 4.120 0.001 0.000 0.314 185 V C 0.355 176.429 176.094 -0.033 0.000 1.084 185 V CA -0.771 61.514 62.300 -0.025 0.000 0.963 185 V CB 2.048 33.843 31.823 -0.047 0.000 1.025 185 V HN 1.077 nan 8.190 nan 0.000 0.432 186 I N 2.701 123.244 120.570 -0.045 0.000 2.689 186 I HA 0.792 4.962 4.170 0.001 0.000 0.299 186 I C -1.409 174.645 176.117 -0.104 0.000 1.059 186 I CA -0.556 60.695 61.300 -0.080 0.000 1.055 186 I CB 2.118 40.063 38.000 -0.092 0.000 1.243 186 I HN 0.430 nan 8.210 nan 0.000 0.425 187 V N 5.641 125.469 119.914 -0.144 0.000 2.876 187 V HA 0.573 4.694 4.120 0.001 0.000 0.312 187 V C -0.971 174.982 176.094 -0.236 0.000 1.085 187 V CA -0.689 61.545 62.300 -0.109 0.000 0.945 187 V CB 1.996 33.805 31.823 -0.023 0.000 1.017 187 V HN 0.632 nan 8.190 nan 0.000 0.428 188 H N 3.791 122.831 119.070 -0.051 0.000 2.744 188 H HA 0.556 5.112 4.556 0.001 0.000 0.339 188 H C -1.025 174.252 175.328 -0.084 0.000 1.004 188 H CA -0.313 55.650 56.048 -0.143 0.000 1.257 188 H CB 2.508 32.044 29.762 -0.377 0.000 1.552 188 H HN 0.712 nan 8.280 nan 0.000 0.522 189 I N 5.609 126.227 120.570 0.079 0.000 2.382 189 I HA 0.377 4.548 4.170 0.001 0.000 0.286 189 I C -0.580 175.567 176.117 0.051 0.000 1.002 189 I CA -0.961 60.391 61.300 0.085 0.000 1.135 189 I CB 0.752 38.831 38.000 0.132 0.000 1.288 189 I HN 0.481 nan 8.210 nan 0.000 0.448 190 I N 4.161 124.759 120.570 0.047 0.000 2.339 190 I HA 0.615 4.786 4.170 0.001 0.000 0.290 190 I C -0.931 175.235 176.117 0.082 0.000 0.994 190 I CA -0.353 60.982 61.300 0.058 0.000 1.191 190 I CB 1.573 39.610 38.000 0.061 0.000 1.343 190 I HN 0.592 nan 8.210 nan 0.000 0.458 191 E N 4.046 124.292 120.200 0.078 0.000 2.277 191 E HA 0.301 4.651 4.350 0.001 0.000 0.266 191 E C -0.100 176.548 176.600 0.081 0.000 0.901 191 E CA -0.943 55.504 56.400 0.078 0.000 0.782 191 E CB 2.550 32.286 29.700 0.060 0.000 1.228 191 E HN 0.500 nan 8.360 nan 0.000 0.424 192 K N 0.862 121.314 120.400 0.086 0.000 2.228 192 K HA -0.215 4.106 4.320 0.001 0.000 0.205 192 K C 0.806 177.447 176.600 0.067 0.000 1.045 192 K CA 1.769 58.106 56.287 0.084 0.000 0.931 192 K CB 0.074 32.629 32.500 0.091 0.000 0.727 192 K HN 0.431 nan 8.250 nan 0.000 0.458 193 D N -0.735 119.699 120.400 0.058 0.000 2.323 193 D HA 0.012 4.652 4.640 0.001 0.000 0.218 193 D C 0.194 176.521 176.300 0.046 0.000 0.973 193 D CA 0.642 54.669 54.000 0.046 0.000 0.890 193 D CB 0.485 41.306 40.800 0.035 0.000 1.011 193 D HN 0.339 nan 8.370 nan 0.000 0.499 194 K N -0.340 120.089 120.400 0.049 0.000 2.469 194 K HA 0.528 4.849 4.320 0.001 0.000 0.268 194 K C -1.134 175.502 176.600 0.059 0.000 1.027 194 K CA -0.756 55.560 56.287 0.048 0.000 0.893 194 K CB 2.222 34.741 32.500 0.031 0.000 1.460 194 K HN -0.293 nan 8.250 nan 0.000 0.449 195 I N 2.137 122.744 120.570 0.062 0.000 2.448 195 I HA 0.193 4.363 4.170 0.001 0.000 0.281 195 I C -0.921 175.229 176.117 0.055 0.000 1.027 195 I CA -0.358 60.985 61.300 0.072 0.000 1.111 195 I CB 1.430 39.501 38.000 0.117 0.000 1.236 195 I HN 0.670 nan 8.210 nan 0.000 0.452 196 T N 4.629 119.204 114.554 0.034 0.000 2.744 196 T HA 0.412 4.763 4.350 0.001 0.000 0.291 196 T C 0.350 175.044 174.700 -0.009 0.000 0.957 196 T CA -0.251 61.848 62.100 -0.002 0.000 1.002 196 T CB 0.989 69.832 68.868 -0.041 0.000 0.919 196 T HN 0.446 nan 8.240 nan 0.000 0.468 197 T N 5.477 120.007 114.554 -0.041 0.000 2.833 197 T HA 0.447 4.797 4.350 0.001 0.000 0.297 197 T C -0.023 174.611 174.700 -0.110 0.000 1.015 197 T CA -0.767 61.245 62.100 -0.145 0.000 0.963 197 T CB 0.617 69.409 68.868 -0.127 0.000 0.955 197 T HN 0.400 nan 8.240 nan 0.000 0.449 198 R N 1.529 121.984 120.500 -0.076 0.000 2.670 198 R HA 0.641 4.981 4.340 0.001 0.000 0.289 198 R C -0.193 176.106 176.300 -0.002 0.000 0.965 198 R CA -0.976 55.123 56.100 -0.001 0.000 0.899 198 R CB 1.632 31.993 30.300 0.102 0.000 1.173 198 R HN 0.603 nan 8.270 nan 0.000 0.456 199 T N 0.823 115.376 114.554 -0.002 0.000 2.853 199 T HA 0.355 4.705 4.350 0.001 0.000 0.317 199 T C 0.634 175.347 174.700 0.022 0.000 1.059 199 T CA -0.812 61.284 62.100 -0.008 0.000 0.954 199 T CB 0.161 69.019 68.868 -0.016 0.000 0.994 199 T HN 0.290 nan 8.240 nan 0.000 0.479 200 L N 2.171 123.409 121.223 0.025 0.000 2.489 200 L HA 0.217 4.558 4.340 0.001 0.000 0.285 200 L C 1.029 177.907 176.870 0.013 0.000 1.259 200 L CA -0.268 54.590 54.840 0.029 0.000 0.828 200 L CB 0.226 42.273 42.059 -0.020 0.000 1.094 200 L HN 0.648 nan 8.230 nan 0.000 0.524 201 K N 1.151 121.560 120.400 0.015 0.000 2.248 201 K HA 0.610 4.930 4.320 0.001 0.000 0.281 201 K C -0.856 175.741 176.600 -0.005 0.000 1.054 201 K CA -0.237 56.054 56.287 0.007 0.000 0.903 201 K CB 1.108 33.615 32.500 0.011 0.000 1.077 201 K HN 0.728 nan 8.250 nan 0.000 0.474 202 A N 4.247 127.063 122.820 -0.007 0.000 2.564 202 A HA 0.525 4.845 4.320 0.001 0.000 0.288 202 A C -0.955 176.623 177.584 -0.010 0.000 1.164 202 A CA -0.964 51.065 52.037 -0.013 0.000 0.712 202 A CB 0.934 19.923 19.000 -0.018 0.000 1.303 202 A HN 0.812 nan 8.150 nan 0.000 0.418 203 R N -0.254 120.238 120.500 -0.013 0.000 2.784 203 R HA 0.312 4.652 4.340 0.001 0.000 0.266 203 R C -0.437 175.857 176.300 -0.010 0.000 1.044 203 R CA 0.092 56.184 56.100 -0.012 0.000 1.151 203 R CB 0.136 30.427 30.300 -0.015 0.000 1.037 203 R HN 0.578 nan 8.270 nan 0.000 0.478 204 M N 2.220 121.814 119.600 -0.010 0.000 2.911 204 M HA 0.140 4.621 4.480 0.001 0.000 0.381 204 M C -1.052 175.240 176.300 -0.013 0.000 1.287 204 M CA -0.358 54.937 55.300 -0.009 0.000 0.858 204 M CB -0.246 32.351 32.600 -0.005 0.000 1.385 204 M HN 0.634 nan 8.290 nan 0.000 0.504 205 D N 0.000 120.390 120.400 -0.017 0.000 6.856 205 D HA 0.000 4.640 4.640 0.001 0.000 0.175 205 D CA 0.000 53.987 54.000 -0.021 0.000 0.868 205 D CB 0.000 40.789 40.800 -0.019 0.000 0.688 205 D HN 0.000 nan 8.370 nan 0.000 0.683