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 1l50_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCVLI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRCI DATA SEQUENCE TSFRTGTWDA YKNL 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 0.000 175.804 176.300 -0.827 0.000 1.140 1 M CA 0.000 54.759 55.300 -0.902 0.000 0.988 1 M CB 0.000 31.605 32.600 -1.658 0.000 1.302 2 N N 2.628 120.987 118.700 -0.569 0.000 2.697 2 N HA 0.524 5.263 4.740 -0.002 0.000 0.272 2 N C -0.001 175.386 175.510 -0.205 0.000 1.381 2 N CA -0.896 52.009 53.050 -0.242 0.000 0.797 2 N CB 0.587 39.048 38.487 -0.044 0.000 1.523 2 N HN 0.629 nan 8.380 nan 0.000 0.518 3 I N -0.267 120.260 120.570 -0.073 0.000 2.248 3 I HA -0.069 4.100 4.170 -0.002 0.000 0.248 3 I C 1.098 177.042 176.117 -0.288 0.000 1.107 3 I CA 1.396 62.589 61.300 -0.179 0.000 1.373 3 I CB -0.584 37.269 38.000 -0.246 0.000 1.055 3 I HN 0.629 nan 8.210 nan 0.000 0.418 4 F N 0.906 120.760 119.950 -0.160 0.000 2.113 4 F HA -0.161 4.365 4.527 -0.002 0.000 0.297 4 F C 2.503 178.330 175.800 0.045 0.000 1.103 4 F CA 1.828 59.758 58.000 -0.116 0.000 1.248 4 F CB -0.689 38.206 39.000 -0.176 0.000 0.999 4 F HN 0.105 nan 8.300 nan 0.000 0.475 5 E N -0.215 120.053 120.200 0.113 0.000 2.150 5 E HA -0.241 4.108 4.350 -0.002 0.000 0.193 5 E C 2.178 178.731 176.600 -0.078 0.000 0.985 5 E CA 1.147 57.552 56.400 0.008 0.000 0.814 5 E CB -0.259 29.369 29.700 -0.121 0.000 0.752 5 E HN 0.430 nan 8.360 nan 0.000 0.466 6 M N 0.601 120.074 119.600 -0.212 0.000 2.132 6 M HA -0.146 4.333 4.480 -0.002 0.000 0.263 6 M C 2.012 178.224 176.300 -0.147 0.000 1.065 6 M CA 1.391 56.480 55.300 -0.353 0.000 1.122 6 M CB 0.087 32.422 32.600 -0.443 0.000 1.365 6 M HN 0.130 nan 8.290 nan 0.000 0.411 7 L N -0.230 120.941 121.223 -0.086 0.000 2.141 7 L HA -0.170 4.169 4.340 -0.002 0.000 0.209 7 L C 2.573 179.412 176.870 -0.052 0.000 1.094 7 L CA 0.974 55.764 54.840 -0.084 0.000 0.763 7 L CB -0.523 41.429 42.059 -0.178 0.000 0.908 7 L HN 0.331 nan 8.230 nan 0.000 0.437 8 R N 0.716 121.231 120.500 0.025 0.000 2.115 8 R HA -0.116 4.223 4.340 -0.002 0.000 0.230 8 R C 1.998 178.288 176.300 -0.017 0.000 1.111 8 R CA 1.421 57.489 56.100 -0.053 0.000 0.976 8 R CB -0.338 29.980 30.300 0.032 0.000 0.870 8 R HN 0.285 nan 8.270 nan 0.000 0.445 9 I N 0.286 120.880 120.570 0.040 0.000 2.286 9 I HA -0.195 3.974 4.170 -0.002 0.000 0.245 9 I C 1.287 177.460 176.117 0.093 0.000 1.104 9 I CA 1.314 62.666 61.300 0.088 0.000 1.397 9 I CB -0.225 37.892 38.000 0.195 0.000 1.072 9 I HN 0.187 nan 8.210 nan 0.000 0.417 10 D N 0.309 120.783 120.400 0.123 0.000 2.224 10 D HA -0.113 4.526 4.640 -0.002 0.000 0.205 10 D C 2.070 178.414 176.300 0.075 0.000 0.965 10 D CA 1.004 55.075 54.000 0.119 0.000 0.852 10 D CB 0.063 40.964 40.800 0.168 0.000 0.947 10 D HN 0.304 nan 8.370 nan 0.000 0.494 11 E N -0.201 120.020 120.200 0.034 0.000 2.244 11 E HA 0.238 4.587 4.350 -0.002 0.000 0.196 11 E C 1.316 177.918 176.600 0.003 0.000 0.939 11 E CA 0.579 57.010 56.400 0.051 0.000 0.884 11 E CB 0.713 30.431 29.700 0.031 0.000 0.850 11 E HN 0.176 nan 8.360 nan 0.000 0.481 12 G N 1.392 110.163 108.800 -0.049 0.000 2.760 12 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.246 12 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.246 12 G C -1.112 173.727 174.900 -0.101 0.000 1.359 12 G CA -0.183 44.871 45.100 -0.077 0.000 0.861 12 G HN 0.149 nan 8.290 nan 0.000 0.541 13 L N 0.076 121.239 121.223 -0.100 0.000 2.381 13 L HA 0.909 5.247 4.340 -0.002 0.000 0.274 13 L C 0.006 176.829 176.870 -0.079 0.000 0.988 13 L CA -0.762 54.030 54.840 -0.079 0.000 0.824 13 L CB 1.678 43.699 42.059 -0.064 0.000 1.263 13 L HN 0.773 nan 8.230 nan 0.000 0.410 14 R N 5.833 126.314 120.500 -0.032 0.000 2.514 14 R HA 0.442 4.780 4.340 -0.002 0.000 0.296 14 R C -0.185 176.167 176.300 0.087 0.000 1.012 14 R CA -0.634 55.452 56.100 -0.024 0.000 0.897 14 R CB 1.693 31.864 30.300 -0.214 0.000 1.184 14 R HN 0.717 nan 8.270 nan 0.000 0.440 15 L N 1.294 122.553 121.223 0.060 0.000 2.592 15 L HA 0.207 4.546 4.340 -0.002 0.000 0.227 15 L C 0.457 177.376 176.870 0.082 0.000 1.127 15 L CA 0.331 55.211 54.840 0.066 0.000 0.884 15 L CB -0.226 41.854 42.059 0.036 0.000 1.065 15 L HN 0.308 nan 8.230 nan 0.000 0.457 16 K N 0.707 121.176 120.400 0.116 0.000 2.318 16 K HA 0.476 4.795 4.320 -0.002 0.000 0.249 16 K C -0.305 176.411 176.600 0.194 0.000 0.942 16 K CA -0.607 55.749 56.287 0.116 0.000 0.808 16 K CB 1.579 34.133 32.500 0.089 0.000 1.189 16 K HN -0.130 nan 8.250 nan 0.000 0.428 17 I N 4.688 125.337 120.570 0.132 0.000 2.880 17 I HA -0.023 4.146 4.170 -0.002 0.000 0.296 17 I C -0.155 176.104 176.117 0.235 0.000 1.220 17 I CA 0.618 61.992 61.300 0.123 0.000 1.435 17 I CB -0.051 37.959 38.000 0.017 0.000 1.339 17 I HN 0.659 nan 8.210 nan 0.000 0.583 18 Y N 3.857 124.260 120.300 0.172 0.000 2.655 18 Y HA 0.607 5.156 4.550 -0.002 0.000 0.336 18 Y C -1.287 174.722 175.900 0.183 0.000 1.154 18 Y CA -1.562 56.633 58.100 0.159 0.000 1.055 18 Y CB 0.960 39.475 38.460 0.092 0.000 1.295 18 Y HN 0.254 nan 8.280 nan 0.000 0.465 19 K N 2.519 123.010 120.400 0.152 0.000 2.183 19 K HA 0.197 4.516 4.320 -0.002 0.000 0.274 19 K C -0.823 175.832 176.600 0.092 0.000 1.009 19 K CA -0.774 55.494 56.287 -0.031 0.000 0.888 19 K CB 1.073 33.525 32.500 -0.080 0.000 1.078 19 K HN 0.838 nan 8.250 nan 0.000 0.459 20 D N 0.976 121.365 120.400 -0.018 0.000 2.376 20 D HA -0.072 4.567 4.640 -0.002 0.000 0.268 20 D C 1.163 177.499 176.300 0.061 0.000 1.252 20 D CA -0.098 53.976 54.000 0.123 0.000 1.041 20 D CB -0.044 40.817 40.800 0.101 0.000 1.109 20 D HN 0.551 nan 8.370 nan 0.000 0.552 21 T N -2.842 111.754 114.554 0.069 0.000 2.833 21 T HA -0.140 4.209 4.350 -0.002 0.000 0.269 21 T C 1.163 175.828 174.700 -0.058 0.000 1.054 21 T CA 0.938 63.049 62.100 0.019 0.000 1.135 21 T CB -0.290 68.602 68.868 0.040 0.000 0.869 21 T HN 0.415 nan 8.240 nan 0.000 0.466 22 E N 1.150 121.280 120.200 -0.117 0.000 2.489 22 E HA 0.217 4.566 4.350 -0.002 0.000 0.193 22 E C 1.646 177.914 176.600 -0.553 0.000 1.057 22 E CA 0.565 56.781 56.400 -0.307 0.000 0.866 22 E CB -0.105 29.387 29.700 -0.347 0.000 0.916 22 E HN 0.773 nan 8.360 nan 0.000 0.500 23 G N 1.049 109.612 108.800 -0.395 0.000 2.141 23 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.242 23 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.242 23 G C -0.103 174.508 174.900 -0.482 0.000 0.982 23 G CA 0.081 44.941 45.100 -0.400 0.000 0.662 23 G HN 0.281 nan 8.290 nan 0.000 0.527 24 Y N -0.807 119.375 120.300 -0.197 0.000 2.376 24 Y HA 0.591 5.139 4.550 -0.002 0.000 0.325 24 Y C 0.975 176.702 175.900 -0.289 0.000 1.199 24 Y CA -1.368 56.578 58.100 -0.258 0.000 1.206 24 Y CB 0.793 39.172 38.460 -0.136 0.000 1.229 24 Y HN 0.143 nan 8.280 nan 0.000 0.480 25 Y N 1.549 121.897 120.300 0.079 0.000 2.569 25 Y HA 0.143 4.692 4.550 -0.002 0.000 0.332 25 Y C 0.384 176.199 175.900 -0.143 0.000 1.120 25 Y CA 0.271 58.336 58.100 -0.059 0.000 1.416 25 Y CB 0.265 38.712 38.460 -0.021 0.000 1.210 25 Y HN 0.531 nan 8.280 nan 0.000 0.528 26 T N 4.833 119.280 114.554 -0.178 0.000 2.865 26 T HA 0.684 5.032 4.350 -0.002 0.000 0.294 26 T C -1.181 173.324 174.700 -0.325 0.000 1.119 26 T CA -0.765 61.134 62.100 -0.336 0.000 1.007 26 T CB 2.161 70.659 68.868 -0.616 0.000 1.225 26 T HN 0.521 nan 8.240 nan 0.000 0.515 27 I N -0.420 120.139 120.570 -0.019 0.000 3.004 27 I HA 0.538 4.707 4.170 -0.002 0.000 0.305 27 I C 0.665 176.948 176.117 0.277 0.000 1.312 27 I CA 0.187 61.596 61.300 0.181 0.000 0.992 27 I CB 1.610 39.688 38.000 0.130 0.000 1.282 27 I HN 0.897 nan 8.210 nan 0.000 0.449 28 G N 5.107 114.061 108.800 0.255 0.000 2.591 28 G HA2 -0.301 3.657 3.960 -0.002 0.000 0.298 28 G HA3 -0.301 3.657 3.960 -0.002 0.000 0.298 28 G C -0.071 174.911 174.900 0.138 0.000 1.195 28 G CA 0.490 45.684 45.100 0.156 0.000 0.989 28 G HN 0.688 nan 8.290 nan 0.000 0.551 29 I N 2.705 123.307 120.570 0.055 0.000 2.318 29 I HA 0.485 4.654 4.170 -0.002 0.000 0.285 29 I C 1.365 177.577 176.117 0.159 0.000 1.127 29 I CA 0.823 62.067 61.300 -0.094 0.000 1.243 29 I CB 0.373 37.961 38.000 -0.686 0.000 1.498 29 I HN 1.702 nan 8.210 nan 0.000 0.535 30 G N 3.015 111.987 108.800 0.287 0.000 2.249 30 G HA2 -0.351 3.608 3.960 -0.002 0.000 0.273 30 G HA3 -0.351 3.608 3.960 -0.002 0.000 0.273 30 G C 0.154 175.218 174.900 0.273 0.000 1.036 30 G CA 0.098 45.417 45.100 0.364 0.000 0.824 30 G HN 0.765 nan 8.290 nan 0.000 0.504 31 H N -0.424 118.735 119.070 0.148 0.000 2.911 31 H HA 0.519 5.074 4.556 -0.002 0.000 0.273 31 H C 0.743 176.070 175.328 -0.002 0.000 1.157 31 H CA -0.862 55.221 56.048 0.058 0.000 1.402 31 H CB 0.356 30.169 29.762 0.086 0.000 1.463 31 H HN 0.393 nan 8.280 nan 0.000 0.475 32 L N 5.409 126.416 121.223 -0.360 0.000 2.499 32 L HA 0.029 4.368 4.340 -0.002 0.000 0.273 32 L C -0.164 176.530 176.870 -0.293 0.000 1.195 32 L CA 0.519 55.199 54.840 -0.267 0.000 0.882 32 L CB 0.307 42.222 42.059 -0.239 0.000 1.133 32 L HN 0.856 nan 8.230 nan 0.000 0.483 33 L N 2.974 124.144 121.223 -0.087 0.000 2.262 33 L HA 0.262 4.601 4.340 -0.002 0.000 0.197 33 L C 0.859 177.711 176.870 -0.031 0.000 1.073 33 L CA 0.763 55.598 54.840 -0.008 0.000 0.800 33 L CB -0.092 42.010 42.059 0.072 0.000 0.987 33 L HN 0.794 nan 8.230 nan 0.000 0.470 34 T N -1.744 112.804 114.554 -0.010 0.000 2.885 34 T HA 0.239 4.588 4.350 -0.002 0.000 0.322 34 T C -0.386 174.256 174.700 -0.096 0.000 1.387 34 T CA -0.646 61.434 62.100 -0.035 0.000 1.041 34 T CB 1.647 70.537 68.868 0.036 0.000 1.287 34 T HN 0.002 nan 8.240 nan 0.000 0.491 35 K N 1.219 121.485 120.400 -0.224 0.000 2.404 35 K HA 0.189 4.508 4.320 -0.002 0.000 0.194 35 K C 0.881 177.475 176.600 -0.010 0.000 1.023 35 K CA -0.092 55.940 56.287 -0.426 0.000 1.094 35 K CB 0.367 32.447 32.500 -0.700 0.000 0.841 35 K HN 0.503 nan 8.250 nan 0.000 0.523 36 S N 2.167 117.896 115.700 0.047 0.000 2.549 36 S HA 0.086 4.555 4.470 -0.002 0.000 0.283 36 S C -1.728 172.993 174.600 0.202 0.000 1.320 36 S CA -1.258 57.008 58.200 0.110 0.000 1.058 36 S CB 0.684 63.930 63.200 0.077 0.000 0.882 36 S HN -0.040 nan 8.310 nan 0.000 0.498 37 P HA 0.085 nan 4.420 nan 0.000 0.242 37 P C 0.036 177.512 177.300 0.293 0.000 1.197 37 P CA 0.280 63.481 63.100 0.168 0.000 0.765 37 P CB -0.025 31.732 31.700 0.094 0.000 0.936 38 S N 0.425 116.280 115.700 0.258 0.000 2.422 38 S HA 0.207 4.676 4.470 -0.002 0.000 0.298 38 S C 1.011 175.650 174.600 0.065 0.000 1.118 38 S CA -0.723 57.581 58.200 0.173 0.000 1.083 38 S CB 0.201 63.448 63.200 0.079 0.000 0.971 38 S HN -0.122 nan 8.310 nan 0.000 0.478 39 L N 5.927 127.102 121.223 -0.080 0.000 2.187 39 L HA -0.042 4.297 4.340 -0.002 0.000 0.213 39 L C 1.781 178.469 176.870 -0.305 0.000 1.100 39 L CA 1.860 56.397 54.840 -0.505 0.000 0.765 39 L CB -0.582 41.291 42.059 -0.311 0.000 0.904 39 L HN 0.662 nan 8.230 nan 0.000 0.437 40 N N -0.083 118.537 118.700 -0.134 0.000 2.207 40 N HA -0.038 4.700 4.740 -0.002 0.000 0.182 40 N C 1.873 177.339 175.510 -0.075 0.000 1.020 40 N CA 1.346 54.343 53.050 -0.088 0.000 0.858 40 N CB -0.306 38.157 38.487 -0.041 0.000 0.991 40 N HN 0.497 nan 8.380 nan 0.000 0.427 41 A N 1.286 124.078 122.820 -0.047 0.000 1.917 41 A HA -0.116 4.203 4.320 -0.002 0.000 0.219 41 A C 2.359 179.918 177.584 -0.041 0.000 1.182 41 A CA 2.210 54.236 52.037 -0.020 0.000 0.633 41 A CB -0.884 18.130 19.000 0.023 0.000 0.819 41 A HN 0.332 nan 8.150 nan 0.000 0.448 42 A N -0.576 122.181 122.820 -0.104 0.000 1.933 42 A HA -0.152 4.166 4.320 -0.002 0.000 0.218 42 A C 2.104 179.617 177.584 -0.119 0.000 1.175 42 A CA 1.932 53.885 52.037 -0.141 0.000 0.628 42 A CB -0.385 18.346 19.000 -0.448 0.000 0.814 42 A HN 0.549 nan 8.150 nan 0.000 0.444 43 K N -0.505 119.814 120.400 -0.136 0.000 2.155 43 K HA -0.052 4.266 4.320 -0.002 0.000 0.203 43 K C 2.403 178.975 176.600 -0.046 0.000 1.052 43 K CA 1.120 57.355 56.287 -0.087 0.000 0.948 43 K CB -0.147 32.302 32.500 -0.085 0.000 0.728 43 K HN 0.437 nan 8.250 nan 0.000 0.448 44 S N 0.875 116.551 115.700 -0.041 0.000 2.356 44 S HA -0.159 4.310 4.470 -0.002 0.000 0.223 44 S C 1.815 176.409 174.600 -0.010 0.000 1.032 44 S CA 1.206 59.393 58.200 -0.022 0.000 1.005 44 S CB -0.090 63.099 63.200 -0.018 0.000 0.867 44 S HN 0.188 nan 8.310 nan 0.000 0.449 45 E N 0.887 121.083 120.200 -0.006 0.000 2.051 45 E HA -0.117 4.231 4.350 -0.002 0.000 0.192 45 E C 2.119 178.734 176.600 0.024 0.000 0.991 45 E CA 0.988 57.395 56.400 0.013 0.000 0.799 45 E CB -0.715 28.997 29.700 0.021 0.000 0.748 45 E HN 0.497 nan 8.360 nan 0.000 0.449 46 L N 1.870 123.101 121.223 0.014 0.000 2.012 46 L HA -0.196 4.143 4.340 -0.002 0.000 0.210 46 L C 1.576 178.448 176.870 0.003 0.000 1.073 46 L CA 1.981 56.829 54.840 0.015 0.000 0.748 46 L CB -0.439 41.623 42.059 0.005 0.000 0.891 46 L HN -0.068 nan 8.230 nan 0.000 0.431 47 D N -0.550 119.847 120.400 -0.004 0.000 2.178 47 D HA -0.199 4.440 4.640 -0.002 0.000 0.202 47 D C 2.106 178.405 176.300 -0.002 0.000 0.974 47 D CA 1.214 55.211 54.000 -0.005 0.000 0.841 47 D CB -0.065 40.730 40.800 -0.008 0.000 0.953 47 D HN 0.441 nan 8.370 nan 0.000 0.478 48 K N 0.806 121.207 120.400 0.002 0.000 2.057 48 K HA -0.079 4.240 4.320 -0.002 0.000 0.207 48 K C 1.960 178.565 176.600 0.007 0.000 1.049 48 K CA 1.288 57.579 56.287 0.005 0.000 0.931 48 K CB -0.009 32.496 32.500 0.009 0.000 0.714 48 K HN 0.006 nan 8.250 nan 0.000 0.440 49 A N 0.911 123.738 122.820 0.011 0.000 1.969 49 A HA -0.067 4.252 4.320 -0.002 0.000 0.218 49 A C 1.900 179.471 177.584 -0.021 0.000 1.169 49 A CA 1.052 53.090 52.037 0.001 0.000 0.635 49 A CB -0.236 18.767 19.000 0.006 0.000 0.810 49 A HN 0.309 nan 8.150 nan 0.000 0.445 50 I N -1.950 118.609 120.570 -0.018 0.000 3.081 50 I HA 0.143 4.312 4.170 -0.002 0.000 0.274 50 I C 1.822 177.933 176.117 -0.010 0.000 1.178 50 I CA 1.398 62.687 61.300 -0.019 0.000 1.460 50 I CB -1.232 36.758 38.000 -0.017 0.000 1.137 50 I HN 0.503 nan 8.210 nan 0.000 0.443 51 G N 2.603 111.400 108.800 -0.006 0.000 2.131 51 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.223 51 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.223 51 G C 0.418 175.316 174.900 -0.003 0.000 0.990 51 G CA 0.412 45.510 45.100 -0.004 0.000 0.671 51 G HN 0.569 nan 8.290 nan 0.000 0.521 52 R N -1.528 118.969 120.500 -0.004 0.000 2.795 52 R HA 0.587 4.925 4.340 -0.002 0.000 0.268 52 R C -1.170 175.127 176.300 -0.004 0.000 1.041 52 R CA -0.941 55.157 56.100 -0.004 0.000 0.927 52 R CB 0.329 30.628 30.300 -0.003 0.000 1.235 52 R HN -0.011 nan 8.270 nan 0.000 0.463 53 N N 0.086 118.783 118.700 -0.004 0.000 2.402 53 N HA 0.188 4.927 4.740 -0.002 0.000 0.252 53 N C -0.224 175.283 175.510 -0.005 0.000 1.118 53 N CA -0.266 52.781 53.050 -0.006 0.000 0.945 53 N CB 0.662 39.146 38.487 -0.005 0.000 1.147 53 N HN 0.514 nan 8.380 nan 0.000 0.495 54 C N 1.433 120.730 119.300 -0.006 0.000 2.674 54 C HA 0.236 4.695 4.460 -0.002 0.000 0.276 54 C C 1.054 176.041 174.990 -0.005 0.000 1.300 54 C CA -0.431 58.585 59.018 -0.004 0.000 1.732 54 C CB -1.576 26.163 27.740 -0.002 0.000 2.076 54 C HN 0.951 nan 8.230 nan 0.000 0.548 55 N N 0.345 119.039 118.700 -0.010 0.000 2.725 55 N HA -0.128 4.611 4.740 -0.002 0.000 0.251 55 N C 0.758 176.261 175.510 -0.011 0.000 1.031 55 N CA 1.328 54.371 53.050 -0.012 0.000 0.720 55 N CB -1.281 37.201 38.487 -0.007 0.000 0.930 55 N HN 0.904 nan 8.380 nan 0.000 0.543 56 G N -2.397 106.393 108.800 -0.016 0.000 2.175 56 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.265 56 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.265 56 G C 0.013 174.921 174.900 0.013 0.000 0.979 56 G CA 0.612 45.705 45.100 -0.013 0.000 0.663 56 G HN 0.990 nan 8.290 nan 0.000 0.533 57 V N 1.659 121.580 119.914 0.013 0.000 2.709 57 V HA 0.783 4.902 4.120 -0.002 0.000 0.308 57 V C 0.442 176.548 176.094 0.020 0.000 1.062 57 V CA -0.422 61.892 62.300 0.023 0.000 0.901 57 V CB 1.979 33.813 31.823 0.019 0.000 1.003 57 V HN 0.699 nan 8.190 nan 0.000 0.425 58 I N 0.875 121.461 120.570 0.027 0.000 3.108 58 I HA 0.890 5.059 4.170 -0.002 0.000 0.312 58 I C 0.160 176.290 176.117 0.021 0.000 1.095 58 I CA -0.614 60.699 61.300 0.021 0.000 1.000 58 I CB 2.579 40.591 38.000 0.021 0.000 1.229 58 I HN 0.662 nan 8.210 nan 0.000 0.454 59 T N -0.980 113.584 114.554 0.017 0.000 2.912 59 T HA 0.328 4.677 4.350 -0.002 0.000 0.280 59 T C 0.741 175.452 174.700 0.019 0.000 0.989 59 T CA -0.531 61.578 62.100 0.015 0.000 0.995 59 T CB 1.952 70.826 68.868 0.010 0.000 1.077 59 T HN 0.882 nan 8.240 nan 0.000 0.531 60 K N 0.404 120.814 120.400 0.017 0.000 2.032 60 K HA -0.186 4.133 4.320 -0.002 0.000 0.209 60 K C 1.648 178.264 176.600 0.028 0.000 1.048 60 K CA 2.127 58.426 56.287 0.020 0.000 0.927 60 K CB -0.489 32.019 32.500 0.014 0.000 0.712 60 K HN 0.718 nan 8.250 nan 0.000 0.441 61 D N 0.193 120.606 120.400 0.021 0.000 2.133 61 D HA -0.165 4.474 4.640 -0.002 0.000 0.195 61 D C 1.672 177.989 176.300 0.028 0.000 0.997 61 D CA 1.556 55.568 54.000 0.021 0.000 0.840 61 D CB 0.100 40.907 40.800 0.011 0.000 0.947 61 D HN 0.336 nan 8.370 nan 0.000 0.452 62 E N -0.067 120.146 120.200 0.022 0.000 2.072 62 E HA -0.135 4.214 4.350 -0.002 0.000 0.191 62 E C 2.121 178.738 176.600 0.027 0.000 0.985 62 E CA 0.882 57.292 56.400 0.017 0.000 0.801 62 E CB -0.078 29.627 29.700 0.008 0.000 0.750 62 E HN 0.260 nan 8.360 nan 0.000 0.452 63 A N 1.202 124.046 122.820 0.041 0.000 1.902 63 A HA -0.247 4.072 4.320 -0.002 0.000 0.217 63 A C 1.917 179.574 177.584 0.123 0.000 1.181 63 A CA 1.572 53.646 52.037 0.062 0.000 0.623 63 A CB -0.388 18.642 19.000 0.050 0.000 0.818 63 A HN 0.151 nan 8.150 nan 0.000 0.443 64 E N -0.807 119.469 120.200 0.127 0.000 2.208 64 E HA -0.140 4.209 4.350 -0.002 0.000 0.193 64 E C 2.015 178.736 176.600 0.202 0.000 0.988 64 E CA 1.116 57.643 56.400 0.211 0.000 0.828 64 E CB -0.018 29.764 29.700 0.137 0.000 0.763 64 E HN 0.680 nan 8.360 nan 0.000 0.478 65 K N 0.803 121.274 120.400 0.117 0.000 2.031 65 K HA -0.107 4.211 4.320 -0.002 0.000 0.205 65 K C 1.979 178.644 176.600 0.108 0.000 1.049 65 K CA 0.808 57.145 56.287 0.085 0.000 0.939 65 K CB -0.003 32.520 32.500 0.039 0.000 0.717 65 K HN 0.064 nan 8.250 nan 0.000 0.438 66 L N 0.362 121.636 121.223 0.084 0.000 2.079 66 L HA -0.165 4.174 4.340 -0.002 0.000 0.210 66 L C 2.386 179.414 176.870 0.264 0.000 1.081 66 L CA 1.391 56.258 54.840 0.045 0.000 0.752 66 L CB -0.409 41.569 42.059 -0.134 0.000 0.896 66 L HN 0.280 nan 8.230 nan 0.000 0.433 67 F N 0.888 120.935 119.950 0.161 0.000 2.134 67 F HA -0.259 4.267 4.527 -0.002 0.000 0.299 67 F C 2.211 178.204 175.800 0.322 0.000 1.097 67 F CA 1.621 59.786 58.000 0.275 0.000 1.264 67 F CB -0.048 39.105 39.000 0.254 0.000 1.001 67 F HN 0.158 nan 8.300 nan 0.000 0.479 68 N N -0.179 118.694 118.700 0.288 0.000 2.166 68 N HA -0.223 4.516 4.740 -0.002 0.000 0.186 68 N C 1.613 177.221 175.510 0.164 0.000 1.019 68 N CA 1.374 54.541 53.050 0.194 0.000 0.856 68 N CB -0.133 38.408 38.487 0.089 0.000 0.993 68 N HN 0.478 nan 8.380 nan 0.000 0.426 69 Q N 0.369 120.266 119.800 0.161 0.000 2.079 69 Q HA -0.107 4.232 4.340 -0.002 0.000 0.200 69 Q C 1.011 177.097 176.000 0.144 0.000 0.974 69 Q CA 0.977 56.856 55.803 0.126 0.000 0.840 69 Q CB 0.139 28.939 28.738 0.104 0.000 0.898 69 Q HN 0.363 nan 8.270 nan 0.000 0.430 70 D N -0.025 120.512 120.400 0.229 0.000 2.178 70 D HA -0.106 4.533 4.640 -0.002 0.000 0.202 70 D C 1.901 178.335 176.300 0.223 0.000 0.974 70 D CA 0.795 54.932 54.000 0.228 0.000 0.841 70 D CB -0.012 40.981 40.800 0.322 0.000 0.953 70 D HN 0.043 nan 8.370 nan 0.000 0.478 71 V N 0.825 120.851 119.914 0.187 0.000 2.379 71 V HA -0.194 3.925 4.120 -0.002 0.000 0.245 71 V C 2.070 178.161 176.094 -0.005 0.000 1.044 71 V CA 1.597 63.898 62.300 0.000 0.000 1.036 71 V CB -0.356 31.169 31.823 -0.496 0.000 0.664 71 V HN 0.069 nan 8.190 nan 0.000 0.453 72 D N 0.447 120.868 120.400 0.035 0.000 2.104 72 D HA -0.164 4.475 4.640 -0.002 0.000 0.194 72 D C 2.127 178.435 176.300 0.013 0.000 0.994 72 D CA 1.630 55.648 54.000 0.030 0.000 0.830 72 D CB -0.137 40.694 40.800 0.052 0.000 0.959 72 D HN 0.360 nan 8.370 nan 0.000 0.452 73 A N 0.365 123.202 122.820 0.028 0.000 1.933 73 A HA 0.047 4.366 4.320 -0.002 0.000 0.218 73 A C 2.345 179.922 177.584 -0.012 0.000 1.175 73 A CA 2.125 54.166 52.037 0.007 0.000 0.628 73 A CB -1.043 17.965 19.000 0.013 0.000 0.814 73 A HN 0.325 nan 8.150 nan 0.000 0.444 74 A N -0.354 122.471 122.820 0.010 0.000 1.865 74 A HA -0.051 4.268 4.320 -0.002 0.000 0.217 74 A C 2.237 179.791 177.584 -0.050 0.000 1.191 74 A CA 1.949 53.988 52.037 0.003 0.000 0.623 74 A CB -1.171 17.884 19.000 0.092 0.000 0.826 74 A HN 0.431 nan 8.150 nan 0.000 0.444 75 V N 0.116 119.992 119.914 -0.064 0.000 2.252 75 V HA -0.338 3.781 4.120 -0.002 0.000 0.249 75 V C 2.666 178.659 176.094 -0.168 0.000 1.056 75 V CA 2.488 64.704 62.300 -0.140 0.000 1.022 75 V CB -0.892 30.871 31.823 -0.100 0.000 0.641 75 V HN 0.534 nan 8.190 nan 0.000 0.445 76 R N -0.063 120.379 120.500 -0.096 0.000 2.120 76 R HA -0.112 4.227 4.340 -0.002 0.000 0.234 76 R C 2.449 178.699 176.300 -0.084 0.000 1.123 76 R CA 1.372 57.424 56.100 -0.079 0.000 0.975 76 R CB -0.772 29.503 30.300 -0.043 0.000 0.866 76 R HN 0.629 nan 8.270 nan 0.000 0.446 77 G N 1.074 109.827 108.800 -0.078 0.000 2.402 77 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.216 77 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.216 77 G C 1.440 176.287 174.900 -0.088 0.000 1.162 77 G CA 0.429 45.487 45.100 -0.070 0.000 0.777 77 G HN 0.158 nan 8.290 nan 0.000 0.539 78 I N 0.441 120.931 120.570 -0.133 0.000 2.226 78 I HA -0.136 4.033 4.170 -0.002 0.000 0.245 78 I C 2.589 178.608 176.117 -0.164 0.000 1.100 78 I CA 0.782 61.984 61.300 -0.163 0.000 1.374 78 I CB -0.144 37.671 38.000 -0.309 0.000 1.057 78 I HN 0.128 nan 8.210 nan 0.000 0.413 79 L N -0.088 121.017 121.223 -0.197 0.000 2.275 79 L HA -0.116 4.222 4.340 -0.002 0.000 0.215 79 L C 2.360 179.186 176.870 -0.074 0.000 1.119 79 L CA 1.032 55.786 54.840 -0.143 0.000 0.790 79 L CB -0.426 41.550 42.059 -0.139 0.000 0.919 79 L HN 0.167 nan 8.230 nan 0.000 0.443 80 R N -0.767 119.694 120.500 -0.065 0.000 2.312 80 R HA 0.075 4.414 4.340 -0.002 0.000 0.205 80 R C 0.642 176.923 176.300 -0.031 0.000 0.904 80 R CA -0.162 55.914 56.100 -0.040 0.000 1.052 80 R CB 0.087 30.366 30.300 -0.035 0.000 1.014 80 R HN 0.225 nan 8.270 nan 0.000 0.503 81 N N 0.553 119.231 118.700 -0.036 0.000 2.455 81 N HA 0.093 4.832 4.740 -0.002 0.000 0.280 81 N C 0.323 175.826 175.510 -0.011 0.000 1.055 81 N CA 0.095 53.131 53.050 -0.023 0.000 0.961 81 N CB 1.779 40.249 38.487 -0.027 0.000 1.121 81 N HN 0.019 nan 8.380 nan 0.000 0.476 82 A N 3.893 126.710 122.820 -0.005 0.000 2.119 82 A HA -0.053 4.265 4.320 -0.002 0.000 0.217 82 A C 1.850 179.439 177.584 0.008 0.000 1.153 82 A CA 1.215 53.254 52.037 0.002 0.000 0.692 82 A CB 0.051 19.052 19.000 0.002 0.000 0.799 82 A HN 0.719 nan 8.150 nan 0.000 0.458 83 K N -0.766 119.639 120.400 0.008 0.000 2.242 83 K HA 0.310 4.629 4.320 -0.002 0.000 0.200 83 K C 1.632 178.245 176.600 0.022 0.000 1.050 83 K CA 0.423 56.719 56.287 0.015 0.000 0.981 83 K CB -0.068 32.442 32.500 0.016 0.000 0.795 83 K HN 0.425 nan 8.250 nan 0.000 0.477 84 L N 0.407 121.641 121.223 0.018 0.000 2.102 84 L HA -0.015 4.324 4.340 -0.002 0.000 0.202 84 L C 2.332 179.239 176.870 0.061 0.000 1.076 84 L CA 0.869 55.727 54.840 0.031 0.000 0.761 84 L CB -0.298 41.762 42.059 0.003 0.000 0.921 84 L HN 0.098 nan 8.230 nan 0.000 0.444 85 K N 0.507 120.927 120.400 0.034 0.000 2.032 85 K HA -0.221 4.098 4.320 -0.002 0.000 0.218 85 K C -0.578 176.086 176.600 0.106 0.000 1.054 85 K CA 2.242 58.562 56.287 0.055 0.000 0.941 85 K CB -0.930 31.581 32.500 0.019 0.000 0.720 85 K HN 0.177 nan 8.250 nan 0.000 0.449 86 P HA -0.114 nan 4.420 nan 0.000 0.218 86 P C 1.459 178.806 177.300 0.079 0.000 1.149 86 P CA 1.074 64.213 63.100 0.066 0.000 0.817 86 P CB -0.023 31.700 31.700 0.038 0.000 0.785 87 V N -1.270 118.698 119.914 0.089 0.000 2.379 87 V HA -0.236 3.883 4.120 -0.002 0.000 0.245 87 V C 2.512 178.685 176.094 0.131 0.000 1.044 87 V CA 1.504 63.856 62.300 0.087 0.000 1.036 87 V CB -1.559 30.306 31.823 0.070 0.000 0.664 87 V HN -0.024 nan 8.190 nan 0.000 0.453 88 Y N 1.602 121.924 120.300 0.037 0.000 2.097 88 Y HA -0.287 4.261 4.550 -0.003 0.000 0.282 88 Y C 2.455 178.381 175.900 0.042 0.000 1.152 88 Y CA 2.191 60.317 58.100 0.044 0.000 1.136 88 Y CB -0.279 38.199 38.460 0.030 0.000 0.975 88 Y HN 0.286 nan 8.280 nan 0.000 0.498 89 D N -0.740 119.785 120.400 0.209 0.000 2.182 89 D HA -0.175 4.464 4.640 -0.002 0.000 0.201 89 D C 2.328 178.648 176.300 0.033 0.000 0.986 89 D CA 1.651 55.719 54.000 0.113 0.000 0.847 89 D CB -0.454 40.413 40.800 0.112 0.000 0.942 89 D HN 0.493 nan 8.370 nan 0.000 0.467 90 S N -0.708 115.015 115.700 0.038 0.000 2.527 90 S HA 0.032 4.501 4.470 -0.002 0.000 0.222 90 S C 0.994 175.617 174.600 0.038 0.000 0.985 90 S CA -0.130 58.091 58.200 0.035 0.000 0.921 90 S CB -0.054 63.170 63.200 0.041 0.000 0.772 90 S HN 0.084 nan 8.310 nan 0.000 0.529 91 L N 2.335 123.552 121.223 -0.011 0.000 2.399 91 L HA 0.457 4.796 4.340 -0.002 0.000 0.265 91 L C 0.283 177.104 176.870 -0.082 0.000 1.089 91 L CA -1.024 53.812 54.840 -0.007 0.000 0.802 91 L CB 0.802 42.841 42.059 -0.033 0.000 1.180 91 L HN 0.302 nan 8.230 nan 0.000 0.454 92 D N 0.429 120.787 120.400 -0.070 0.000 2.393 92 D HA 0.224 4.863 4.640 -0.002 0.000 0.246 92 D C 0.930 177.137 176.300 -0.155 0.000 1.275 92 D CA -0.008 53.932 54.000 -0.102 0.000 0.979 92 D CB 0.799 41.541 40.800 -0.097 0.000 1.101 92 D HN 0.538 nan 8.370 nan 0.000 0.505 93 A N -0.042 122.704 122.820 -0.124 0.000 1.902 93 A HA -0.124 4.195 4.320 -0.002 0.000 0.217 93 A C 2.200 179.689 177.584 -0.158 0.000 1.181 93 A CA 1.563 53.534 52.037 -0.110 0.000 0.623 93 A CB -1.076 17.909 19.000 -0.024 0.000 0.818 93 A HN 0.421 nan 8.150 nan 0.000 0.443 94 V N -0.066 119.685 119.914 -0.271 0.000 2.307 94 V HA -0.255 3.864 4.120 -0.002 0.000 0.245 94 V C 2.614 178.425 176.094 -0.472 0.000 1.045 94 V CA 2.218 64.189 62.300 -0.549 0.000 1.024 94 V CB -0.817 30.538 31.823 -0.780 0.000 0.651 94 V HN 0.525 nan 8.190 nan 0.000 0.449 95 R N -0.379 119.918 120.500 -0.339 0.000 2.120 95 R HA -0.112 4.227 4.340 -0.002 0.000 0.234 95 R C 2.535 178.777 176.300 -0.096 0.000 1.123 95 R CA 1.255 57.240 56.100 -0.191 0.000 0.975 95 R CB -0.336 29.904 30.300 -0.099 0.000 0.866 95 R HN 0.470 nan 8.270 nan 0.000 0.446 96 R N -0.042 120.355 120.500 -0.171 0.000 2.091 96 R HA -0.143 4.196 4.340 -0.002 0.000 0.238 96 R C 2.434 178.724 176.300 -0.017 0.000 1.136 96 R CA 1.610 57.587 56.100 -0.205 0.000 0.959 96 R CB -0.501 29.512 30.300 -0.479 0.000 0.856 96 R HN 0.267 nan 8.270 nan 0.000 0.437 97 C N -0.033 119.226 119.300 -0.068 0.000 2.401 97 C HA -0.104 4.355 4.460 -0.002 0.000 0.276 97 C C 2.695 177.633 174.990 -0.088 0.000 1.233 97 C CA 0.644 59.648 59.018 -0.023 0.000 1.753 97 C CB -0.684 27.083 27.740 0.045 0.000 2.029 97 C HN 0.320 nan 8.230 nan 0.000 0.478 98 V N 0.292 120.064 119.914 -0.236 0.000 2.343 98 V HA -0.194 3.924 4.120 -0.002 0.000 0.247 98 V C 2.296 178.267 176.094 -0.205 0.000 1.051 98 V CA 1.889 63.952 62.300 -0.394 0.000 1.036 98 V CB -0.689 30.498 31.823 -1.060 0.000 0.654 98 V HN 0.489 nan 8.190 nan 0.000 0.451 99 L N -0.384 120.847 121.223 0.015 0.000 2.141 99 L HA -0.069 4.270 4.340 -0.002 0.000 0.209 99 L C 2.107 179.032 176.870 0.092 0.000 1.094 99 L CA 1.712 56.650 54.840 0.162 0.000 0.763 99 L CB -0.404 41.828 42.059 0.289 0.000 0.908 99 L HN 0.220 nan 8.230 nan 0.000 0.437 100 I N -0.615 120.014 120.570 0.097 0.000 2.286 100 I HA -0.289 3.880 4.170 -0.002 0.000 0.248 100 I C 2.331 178.485 176.117 0.061 0.000 1.115 100 I CA 1.151 62.493 61.300 0.070 0.000 1.392 100 I CB -0.554 37.477 38.000 0.052 0.000 1.065 100 I HN 0.414 nan 8.210 nan 0.000 0.418 101 N N 1.563 120.272 118.700 0.016 0.000 2.043 101 N HA -0.208 4.531 4.740 -0.002 0.000 0.193 101 N C 1.962 177.534 175.510 0.102 0.000 1.037 101 N CA 1.877 54.950 53.050 0.038 0.000 0.851 101 N CB -0.145 38.347 38.487 0.009 0.000 1.027 101 N HN 0.262 nan 8.380 nan 0.000 0.422 102 M N -0.073 119.530 119.600 0.005 0.000 2.080 102 M HA -0.152 4.327 4.480 -0.002 0.000 0.260 102 M C 2.269 178.520 176.300 -0.082 0.000 1.068 102 M CA 1.225 56.450 55.300 -0.125 0.000 1.109 102 M CB -0.300 32.104 32.600 -0.327 0.000 1.342 102 M HN -0.051 nan 8.290 nan 0.000 0.405 103 V N -0.187 119.715 119.914 -0.020 0.000 2.343 103 V HA -0.264 3.855 4.120 -0.002 0.000 0.247 103 V C 2.122 178.247 176.094 0.052 0.000 1.051 103 V CA 1.863 64.157 62.300 -0.009 0.000 1.036 103 V CB -0.724 31.093 31.823 -0.010 0.000 0.654 103 V HN 0.382 nan 8.190 nan 0.000 0.451 104 F N 0.479 120.413 119.950 -0.027 0.000 2.134 104 F HA -0.224 4.301 4.527 -0.002 0.000 0.299 104 F C 2.543 178.360 175.800 0.028 0.000 1.097 104 F CA 2.334 60.340 58.000 0.011 0.000 1.264 104 F CB -0.122 38.902 39.000 0.039 0.000 1.001 104 F HN 0.125 nan 8.300 nan 0.000 0.479 105 Q N -0.011 119.963 119.800 0.291 0.000 2.096 105 Q HA -0.143 4.196 4.340 -0.002 0.000 0.197 105 Q C 1.913 177.958 176.000 0.075 0.000 0.964 105 Q CA 1.679 57.615 55.803 0.222 0.000 0.838 105 Q CB -0.018 28.889 28.738 0.282 0.000 0.906 105 Q HN 0.615 nan 8.270 nan 0.000 0.444 106 M N -2.040 117.562 119.600 0.004 0.000 2.347 106 M HA 0.374 4.853 4.480 -0.002 0.000 0.302 106 M C 0.217 176.492 176.300 -0.041 0.000 1.051 106 M CA 0.517 55.806 55.300 -0.018 0.000 0.988 106 M CB 1.353 33.919 32.600 -0.056 0.000 1.475 106 M HN 0.104 nan 8.290 nan 0.000 0.530 107 G N 2.044 110.807 108.800 -0.062 0.000 2.757 107 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.686 107 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.686 107 G C -0.013 174.852 174.900 -0.057 0.000 1.452 107 G CA 0.155 45.216 45.100 -0.066 0.000 0.922 107 G HN 0.641 nan 8.290 nan 0.000 0.588 108 E N -0.214 119.955 120.200 -0.052 0.000 2.070 108 E HA -0.191 4.157 4.350 -0.002 0.000 0.197 108 E C 2.536 179.120 176.600 -0.026 0.000 1.004 108 E CA 2.239 58.613 56.400 -0.043 0.000 0.805 108 E CB -0.233 29.442 29.700 -0.042 0.000 0.744 108 E HN 0.656 nan 8.360 nan 0.000 0.451 109 T N -0.259 114.285 114.554 -0.016 0.000 2.746 109 T HA -0.107 4.242 4.350 -0.002 0.000 0.267 109 T C 1.686 176.405 174.700 0.031 0.000 1.039 109 T CA 1.163 63.266 62.100 0.005 0.000 1.142 109 T CB -0.549 68.320 68.868 0.001 0.000 0.866 109 T HN 0.407 nan 8.240 nan 0.000 0.444 110 G N 1.070 109.885 108.800 0.025 0.000 2.404 110 G HA2 -0.153 3.806 3.960 -0.002 0.000 0.215 110 G HA3 -0.153 3.806 3.960 -0.002 0.000 0.215 110 G C 1.688 176.648 174.900 0.101 0.000 1.174 110 G CA 0.866 46.013 45.100 0.079 0.000 0.780 110 G HN 0.448 nan 8.290 nan 0.000 0.537 111 V N 1.650 121.520 119.914 -0.073 0.000 2.427 111 V HA -0.074 4.045 4.120 -0.002 0.000 0.248 111 V C 3.301 179.389 176.094 -0.010 0.000 1.051 111 V CA 1.696 63.858 62.300 -0.231 0.000 1.048 111 V CB -0.877 30.779 31.823 -0.279 0.000 0.666 111 V HN 0.453 nan 8.190 nan 0.000 0.456 112 A N 0.889 123.723 122.820 0.023 0.000 2.084 112 A HA -0.142 4.177 4.320 -0.002 0.000 0.221 112 A C 2.333 179.980 177.584 0.105 0.000 1.161 112 A CA 1.849 53.916 52.037 0.050 0.000 0.653 112 A CB -1.044 17.971 19.000 0.025 0.000 0.802 112 A HN 0.561 nan 8.150 nan 0.000 0.457 113 G N -1.519 107.386 108.800 0.174 0.000 2.471 113 G HA2 -0.024 3.935 3.960 -0.002 0.000 0.219 113 G HA3 -0.024 3.935 3.960 -0.002 0.000 0.219 113 G C 0.681 175.698 174.900 0.194 0.000 1.125 113 G CA 0.161 45.365 45.100 0.174 0.000 0.775 113 G HN 0.510 nan 8.290 nan 0.000 0.548 114 F N 2.210 122.149 119.950 -0.018 0.000 2.705 114 F HA 0.155 4.680 4.527 -0.003 0.000 0.355 114 F C 2.000 177.789 175.800 -0.019 0.000 1.172 114 F CA -0.629 57.362 58.000 -0.015 0.000 1.332 114 F CB -0.134 38.850 39.000 -0.027 0.000 1.621 114 F HN -0.058 nan 8.300 nan 0.000 0.605 115 T N -0.275 114.341 114.554 0.104 0.000 2.624 115 T HA -0.273 4.076 4.350 -0.002 0.000 0.268 115 T C 1.963 176.684 174.700 0.035 0.000 1.041 115 T CA 1.768 63.900 62.100 0.053 0.000 1.159 115 T CB -0.131 68.750 68.868 0.021 0.000 0.863 115 T HN 0.421 nan 8.240 nan 0.000 0.434 116 N N 0.802 119.514 118.700 0.021 0.000 2.188 116 N HA -0.012 4.726 4.740 -0.002 0.000 0.184 116 N C 2.201 177.718 175.510 0.011 0.000 1.018 116 N CA 0.940 53.993 53.050 0.004 0.000 0.858 116 N CB -0.447 38.034 38.487 -0.010 0.000 0.989 116 N HN 0.282 nan 8.380 nan 0.000 0.426 117 S N 1.314 117.045 115.700 0.051 0.000 2.357 117 S HA 0.092 4.560 4.470 -0.002 0.000 0.221 117 S C 2.168 176.763 174.600 -0.009 0.000 1.031 117 S CA 0.422 58.651 58.200 0.049 0.000 0.982 117 S CB -0.191 63.104 63.200 0.159 0.000 0.853 117 S HN 0.216 nan 8.310 nan 0.000 0.458 118 L N 1.061 122.295 121.223 0.018 0.000 2.043 118 L HA -0.163 4.176 4.340 -0.002 0.000 0.212 118 L C 2.764 179.611 176.870 -0.038 0.000 1.075 118 L CA 1.402 56.232 54.840 -0.018 0.000 0.752 118 L CB -0.468 41.602 42.059 0.018 0.000 0.891 118 L HN 0.265 nan 8.230 nan 0.000 0.432 119 R N -0.010 120.472 120.500 -0.030 0.000 2.081 119 R HA -0.160 4.179 4.340 -0.002 0.000 0.235 119 R C 2.356 178.608 176.300 -0.080 0.000 1.131 119 R CA 1.503 57.576 56.100 -0.045 0.000 0.960 119 R CB -0.116 30.163 30.300 -0.035 0.000 0.856 119 R HN 0.289 nan 8.270 nan 0.000 0.436 120 M N 0.187 119.735 119.600 -0.086 0.000 2.132 120 M HA -0.165 4.313 4.480 -0.002 0.000 0.263 120 M C 2.177 178.357 176.300 -0.200 0.000 1.065 120 M CA 1.516 56.737 55.300 -0.131 0.000 1.122 120 M CB -0.126 32.416 32.600 -0.096 0.000 1.365 120 M HN 0.164 nan 8.290 nan 0.000 0.411 121 L N -0.498 120.632 121.223 -0.156 0.000 2.046 121 L HA -0.237 4.102 4.340 -0.002 0.000 0.208 121 L C 2.649 179.435 176.870 -0.141 0.000 1.077 121 L CA 1.356 56.119 54.840 -0.128 0.000 0.747 121 L CB -0.647 41.323 42.059 -0.148 0.000 0.896 121 L HN 0.399 nan 8.230 nan 0.000 0.432 122 Q N -0.102 119.635 119.800 -0.104 0.000 2.096 122 Q HA -0.263 4.076 4.340 -0.002 0.000 0.204 122 Q C 2.020 177.935 176.000 -0.142 0.000 0.982 122 Q CA 1.609 57.366 55.803 -0.078 0.000 0.850 122 Q CB 0.044 28.754 28.738 -0.047 0.000 0.901 122 Q HN 0.578 nan 8.270 nan 0.000 0.422 123 Q N -0.208 119.473 119.800 -0.199 0.000 2.482 123 Q HA -0.014 4.325 4.340 -0.002 0.000 0.209 123 Q C -0.330 175.425 176.000 -0.407 0.000 0.961 123 Q CA 0.255 55.918 55.803 -0.234 0.000 0.945 123 Q CB 0.349 28.972 28.738 -0.192 0.000 1.012 123 Q HN 0.195 nan 8.270 nan 0.000 0.515 124 K N 0.226 120.210 120.400 -0.694 0.000 3.192 124 K HA -0.189 4.129 4.320 -0.002 0.000 0.278 124 K C -0.692 175.056 176.600 -1.420 0.000 1.164 124 K CA 0.506 55.905 56.287 -1.481 0.000 0.816 124 K CB -1.351 30.644 32.500 -0.842 0.000 1.256 124 K HN 0.256 nan 8.250 nan 0.000 0.497 125 R N 0.421 120.406 120.500 -0.857 0.000 3.171 125 R HA 0.106 4.445 4.340 -0.002 0.000 0.241 125 R C 0.781 176.888 176.300 -0.322 0.000 1.421 125 R CA -0.350 55.450 56.100 -0.501 0.000 1.444 125 R CB -0.149 29.989 30.300 -0.271 0.000 1.247 125 R HN 0.264 nan 8.270 nan 0.000 0.636 126 W N 1.018 122.304 121.300 -0.023 0.000 2.315 126 W HA -0.218 4.441 4.660 -0.001 0.000 0.323 126 W C 1.263 177.787 176.519 0.008 0.000 1.233 126 W CA 0.691 58.032 57.345 -0.007 0.000 1.267 126 W CB -0.142 29.327 29.460 0.016 0.000 1.160 126 W HN 0.391 nan 8.180 nan 0.000 0.474 127 D N -0.022 120.508 120.400 0.217 0.000 2.144 127 D HA -0.148 4.491 4.640 -0.002 0.000 0.199 127 D C 1.788 178.135 176.300 0.078 0.000 0.984 127 D CA 1.566 55.646 54.000 0.134 0.000 0.834 127 D CB -0.348 40.506 40.800 0.089 0.000 0.955 127 D HN 0.168 nan 8.370 nan 0.000 0.465 128 E N 0.448 120.668 120.200 0.032 0.000 2.072 128 E HA -0.015 4.334 4.350 -0.002 0.000 0.191 128 E C 2.014 178.627 176.600 0.021 0.000 0.985 128 E CA 1.075 57.479 56.400 0.007 0.000 0.801 128 E CB -0.319 29.363 29.700 -0.031 0.000 0.750 128 E HN 0.238 nan 8.360 nan 0.000 0.452 129 A N 1.158 123.995 122.820 0.029 0.000 1.933 129 A HA -0.080 4.239 4.320 -0.002 0.000 0.218 129 A C 2.361 180.003 177.584 0.097 0.000 1.175 129 A CA 1.719 53.779 52.037 0.038 0.000 0.628 129 A CB -0.823 18.175 19.000 -0.004 0.000 0.814 129 A HN 0.281 nan 8.150 nan 0.000 0.444 130 A N -0.494 122.407 122.820 0.135 0.000 1.883 130 A HA -0.054 4.265 4.320 -0.002 0.000 0.217 130 A C 2.240 179.874 177.584 0.083 0.000 1.186 130 A CA 1.891 54.022 52.037 0.156 0.000 0.624 130 A CB -1.029 18.062 19.000 0.151 0.000 0.822 130 A HN 0.398 nan 8.150 nan 0.000 0.444 131 V N 1.094 121.035 119.914 0.045 0.000 2.343 131 V HA -0.281 3.838 4.120 -0.002 0.000 0.247 131 V C 2.509 178.598 176.094 -0.008 0.000 1.051 131 V CA 2.208 64.507 62.300 -0.003 0.000 1.036 131 V CB -0.934 30.889 31.823 -0.000 0.000 0.654 131 V HN 0.747 nan 8.190 nan 0.000 0.451 132 N N 0.134 118.849 118.700 0.025 0.000 2.084 132 N HA -0.140 4.598 4.740 -0.002 0.000 0.190 132 N C 1.902 177.462 175.510 0.084 0.000 1.030 132 N CA 1.483 54.553 53.050 0.034 0.000 0.849 132 N CB -0.093 38.419 38.487 0.041 0.000 1.012 132 N HN 0.412 nan 8.380 nan 0.000 0.423 133 L N 0.862 122.187 121.223 0.169 0.000 2.191 133 L HA -0.102 4.236 4.340 -0.002 0.000 0.212 133 L C 2.433 179.470 176.870 0.278 0.000 1.103 133 L CA 0.917 55.970 54.840 0.355 0.000 0.769 133 L CB -0.298 42.050 42.059 0.482 0.000 0.908 133 L HN 0.204 nan 8.230 nan 0.000 0.438 134 A N -0.452 122.345 122.820 -0.038 0.000 2.119 134 A HA -0.101 4.218 4.320 -0.002 0.000 0.217 134 A C 1.355 178.752 177.584 -0.311 0.000 1.153 134 A CA 0.725 52.448 52.037 -0.524 0.000 0.692 134 A CB -0.248 18.218 19.000 -0.890 0.000 0.799 134 A HN 0.278 nan 8.150 nan 0.000 0.458 135 K N 1.767 122.121 120.400 -0.076 0.000 2.751 135 K HA 0.227 4.546 4.320 -0.002 0.000 0.252 135 K C -0.594 176.030 176.600 0.040 0.000 1.277 135 K CA 0.216 56.494 56.287 -0.016 0.000 1.226 135 K CB -0.183 32.301 32.500 -0.026 0.000 1.658 135 K HN 0.504 nan 8.250 nan 0.000 0.303 136 S N -1.343 114.441 115.700 0.140 0.000 2.570 136 S HA 0.290 4.759 4.470 -0.002 0.000 0.270 136 S C 0.540 175.295 174.600 0.258 0.000 1.149 136 S CA -1.174 57.133 58.200 0.179 0.000 0.837 136 S CB 2.047 65.462 63.200 0.359 0.000 1.124 136 S HN 0.435 nan 8.310 nan 0.000 0.465 137 R N -0.170 120.459 120.500 0.217 0.000 2.091 137 R HA -0.139 4.200 4.340 -0.002 0.000 0.238 137 R C 1.882 178.361 176.300 0.298 0.000 1.136 137 R CA 2.164 58.390 56.100 0.211 0.000 0.959 137 R CB -0.483 29.927 30.300 0.182 0.000 0.856 137 R HN 0.802 nan 8.270 nan 0.000 0.437 138 W N 0.592 122.026 121.300 0.223 0.000 2.301 138 W HA -0.335 4.325 4.660 -0.000 0.000 0.325 138 W C 1.904 178.559 176.519 0.226 0.000 1.250 138 W CA 2.102 59.594 57.345 0.246 0.000 1.261 138 W CB -1.041 28.635 29.460 0.361 0.000 1.157 138 W HN 0.207 nan 8.180 nan 0.000 0.473 139 Y N 1.558 121.845 120.300 -0.022 0.000 2.145 139 Y HA -0.247 4.302 4.550 -0.002 0.000 0.286 139 Y C 2.184 177.994 175.900 -0.149 0.000 1.145 139 Y CA 2.763 60.699 58.100 -0.273 0.000 1.148 139 Y CB -1.008 37.412 38.460 -0.067 0.000 0.981 139 Y HN 0.049 nan 8.280 nan 0.000 0.507 140 N N -0.738 118.014 118.700 0.086 0.000 2.331 140 N HA -0.155 4.584 4.740 -0.002 0.000 0.180 140 N C 1.627 177.094 175.510 -0.071 0.000 1.019 140 N CA 1.088 54.136 53.050 -0.003 0.000 0.881 140 N CB -0.045 38.500 38.487 0.096 0.000 0.972 140 N HN 0.317 nan 8.380 nan 0.000 0.435 141 Q N -0.452 119.327 119.800 -0.035 0.000 2.123 141 Q HA 0.071 4.410 4.340 -0.002 0.000 0.196 141 Q C 0.491 176.436 176.000 -0.092 0.000 0.958 141 Q CA 1.110 56.894 55.803 -0.031 0.000 0.841 141 Q CB -0.097 28.670 28.738 0.048 0.000 0.915 141 Q HN 0.409 nan 8.270 nan 0.000 0.455 142 T N -1.717 112.732 114.554 -0.176 0.000 3.585 142 T HA 0.275 4.624 4.350 -0.002 0.000 0.252 142 T C -2.257 172.224 174.700 -0.365 0.000 1.382 142 T CA -1.445 60.536 62.100 -0.198 0.000 1.584 142 T CB 1.173 69.975 68.868 -0.110 0.000 0.892 142 T HN -0.061 nan 8.240 nan 0.000 0.671 143 P HA -0.167 nan 4.420 nan 0.000 0.216 143 P C 1.113 178.143 177.300 -0.450 0.000 1.153 143 P CA 1.294 64.002 63.100 -0.652 0.000 0.858 143 P CB 0.075 31.418 31.700 -0.593 0.000 0.789 144 N N -0.539 117.994 118.700 -0.278 0.000 2.142 144 N HA -0.139 4.600 4.740 -0.002 0.000 0.186 144 N C 2.128 177.532 175.510 -0.176 0.000 1.023 144 N CA 0.659 53.592 53.050 -0.195 0.000 0.852 144 N CB -0.362 38.041 38.487 -0.140 0.000 0.998 144 N HN 0.100 nan 8.380 nan 0.000 0.424 145 R N 1.218 121.624 120.500 -0.157 0.000 2.070 145 R HA -0.064 4.275 4.340 -0.002 0.000 0.233 145 R C 2.209 178.440 176.300 -0.115 0.000 1.137 145 R CA 1.455 57.509 56.100 -0.076 0.000 0.945 145 R CB -0.282 30.026 30.300 0.013 0.000 0.845 145 R HN 0.166 nan 8.270 nan 0.000 0.430 146 A N 1.298 123.873 122.820 -0.408 0.000 1.883 146 A HA -0.204 4.114 4.320 -0.002 0.000 0.217 146 A C 2.050 179.494 177.584 -0.233 0.000 1.186 146 A CA 1.869 53.432 52.037 -0.790 0.000 0.624 146 A CB -0.441 17.666 19.000 -1.488 0.000 0.822 146 A HN 0.407 nan 8.150 nan 0.000 0.444 147 K N -0.800 119.511 120.400 -0.148 0.000 2.147 147 K HA -0.109 4.210 4.320 -0.002 0.000 0.205 147 K C 2.326 178.921 176.600 -0.007 0.000 1.049 147 K CA 1.292 57.583 56.287 0.007 0.000 0.936 147 K CB -0.171 32.312 32.500 -0.029 0.000 0.722 147 K HN 0.397 nan 8.250 nan 0.000 0.446 148 R N 0.193 120.651 120.500 -0.071 0.000 2.073 148 R HA -0.122 4.217 4.340 -0.002 0.000 0.234 148 R C 2.494 178.818 176.300 0.040 0.000 1.134 148 R CA 1.526 57.551 56.100 -0.124 0.000 0.952 148 R CB -0.528 29.561 30.300 -0.352 0.000 0.850 148 R HN 0.267 nan 8.270 nan 0.000 0.433 149 C N 0.452 119.834 119.300 0.136 0.000 2.432 149 C HA -0.067 4.391 4.460 -0.002 0.000 0.277 149 C C 2.603 177.641 174.990 0.080 0.000 1.249 149 C CA 0.468 59.569 59.018 0.139 0.000 1.725 149 C CB -0.740 27.213 27.740 0.355 0.000 2.028 149 C HN 0.440 nan 8.230 nan 0.000 0.477 150 I N 0.452 121.170 120.570 0.247 0.000 2.208 150 I HA -0.232 3.937 4.170 -0.002 0.000 0.245 150 I C 2.553 178.790 176.117 0.200 0.000 1.097 150 I CA 1.718 63.207 61.300 0.315 0.000 1.363 150 I CB -0.557 37.626 38.000 0.305 0.000 1.051 150 I HN 0.365 nan 8.210 nan 0.000 0.413 151 T N -0.197 114.421 114.554 0.106 0.000 2.777 151 T HA -0.138 4.210 4.350 -0.002 0.000 0.266 151 T C 2.099 176.809 174.700 0.017 0.000 1.040 151 T CA 1.707 63.842 62.100 0.057 0.000 1.141 151 T CB -0.090 68.790 68.868 0.021 0.000 0.868 151 T HN 0.313 nan 8.240 nan 0.000 0.444 152 S N 0.828 116.518 115.700 -0.017 0.000 2.368 152 S HA -0.005 4.464 4.470 -0.002 0.000 0.225 152 S C 1.705 176.205 174.600 -0.167 0.000 1.030 152 S CA 1.055 59.177 58.200 -0.130 0.000 0.999 152 S CB -0.535 62.571 63.200 -0.158 0.000 0.844 152 S HN 0.510 nan 8.310 nan 0.000 0.459 153 F N 1.315 121.208 119.950 -0.095 0.000 2.234 153 F HA -0.036 4.491 4.527 -0.001 0.000 0.299 153 F C 2.760 178.431 175.800 -0.215 0.000 1.087 153 F CA 0.624 58.531 58.000 -0.156 0.000 1.340 153 F CB -0.053 38.972 39.000 0.043 0.000 1.031 153 F HN 0.077 nan 8.300 nan 0.000 0.500 154 R N 0.019 120.600 120.500 0.135 0.000 2.073 154 R HA -0.167 4.172 4.340 -0.002 0.000 0.234 154 R C 2.155 178.413 176.300 -0.069 0.000 1.134 154 R CA 2.124 58.276 56.100 0.087 0.000 0.952 154 R CB -0.406 29.962 30.300 0.113 0.000 0.850 154 R HN 0.328 nan 8.270 nan 0.000 0.433 155 T N -5.082 109.398 114.554 -0.123 0.000 2.990 155 T HA 0.203 4.552 4.350 -0.002 0.000 0.249 155 T C 1.207 175.758 174.700 -0.249 0.000 1.039 155 T CA 0.514 62.528 62.100 -0.143 0.000 1.036 155 T CB 0.976 69.798 68.868 -0.075 0.000 0.994 155 T HN 0.374 nan 8.240 nan 0.000 0.489 156 G N 1.817 110.414 108.800 -0.338 0.000 2.153 156 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.252 156 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.252 156 G C 0.230 174.918 174.900 -0.354 0.000 0.994 156 G CA 0.806 45.664 45.100 -0.403 0.000 0.698 156 G HN 1.268 nan 8.290 nan 0.000 0.521 157 T N -4.732 109.642 114.554 -0.299 0.000 2.888 157 T HA 0.593 4.942 4.350 -0.002 0.000 0.288 157 T C 0.444 174.990 174.700 -0.257 0.000 1.063 157 T CA -0.459 61.490 62.100 -0.252 0.000 1.010 157 T CB 1.405 70.228 68.868 -0.074 0.000 1.214 157 T HN 0.270 nan 8.240 nan 0.000 0.533 158 W N 0.237 121.548 121.300 0.019 0.000 3.330 158 W HA 0.226 4.885 4.660 -0.001 0.000 0.348 158 W C 1.078 177.657 176.519 0.101 0.000 1.205 158 W CA -0.554 56.838 57.345 0.077 0.000 1.841 158 W CB 0.130 29.619 29.460 0.049 0.000 1.084 158 W HN 0.744 nan 8.180 nan 0.000 0.665 159 D N 0.990 121.524 120.400 0.224 0.000 2.133 159 D HA -0.274 4.365 4.640 -0.002 0.000 0.192 159 D C 2.232 178.600 176.300 0.113 0.000 1.001 159 D CA 2.046 56.132 54.000 0.143 0.000 0.844 159 D CB -0.790 40.050 40.800 0.068 0.000 0.944 159 D HN 0.196 nan 8.370 nan 0.000 0.447 160 A N -0.275 122.594 122.820 0.081 0.000 2.076 160 A HA -0.203 4.116 4.320 -0.002 0.000 0.220 160 A C 1.547 179.001 177.584 -0.217 0.000 1.160 160 A CA 1.178 53.169 52.037 -0.077 0.000 0.653 160 A CB -0.733 18.180 19.000 -0.145 0.000 0.801 160 A HN 0.327 nan 8.150 nan 0.000 0.455 161 Y N -1.318 119.054 120.300 0.120 0.000 2.458 161 Y HA 0.211 4.760 4.550 -0.002 0.000 0.256 161 Y C 1.742 177.674 175.900 0.053 0.000 1.159 161 Y CA 0.319 58.475 58.100 0.094 0.000 1.261 161 Y CB 0.383 38.927 38.460 0.139 0.000 1.119 161 Y HN 0.187 nan 8.280 nan 0.000 0.524 162 K N -0.328 120.160 120.400 0.146 0.000 2.444 162 K HA 0.016 4.335 4.320 -0.002 0.000 0.193 162 K C 1.051 177.678 176.600 0.046 0.000 1.024 162 K CA 0.162 56.506 56.287 0.096 0.000 1.077 162 K CB 0.180 32.742 32.500 0.102 0.000 0.833 162 K HN 0.184 nan 8.250 nan 0.000 0.517 163 N N 0.166 118.883 118.700 0.028 0.000 2.148 163 N HA -0.027 4.712 4.740 -0.002 0.000 0.186 163 N C 0.254 175.764 175.510 0.001 0.000 1.031 163 N CA 0.772 53.823 53.050 0.002 0.000 0.848 163 N CB 0.072 38.543 38.487 -0.027 0.000 1.005 163 N HN -0.064 nan 8.380 nan 0.000 0.427 164 L N 0.000 121.225 121.223 0.004 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 164 L CA 0.000 54.844 54.840 0.007 0.000 0.813 164 L CB 0.000 42.063 42.059 0.006 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502