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 3bjb_1_B DATA FIRST_RESID 16 DATA SEQUENCE EEQRARHVRX LEAAIELATE KELARVQXHE VAKRAGVAIG TLYRYFPSKT DATA SEQUENCE HLFVAVXVDQ IDRXGVGFKK SAXXXESPQD AVYNVLVRAT RGLLRRPALS DATA SEQUENCE TAXIQSTSTA NVASVPDAGK VDRAFRQIXL DAAGIEHPTE EDLTALRLLV DATA SEQUENCE QLWFGVIQSC LNGRVSIPDA ESDIRRACDL LLVNLS 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 16 E HA 0.000 nan 4.350 nan 0.000 0.291 16 E C 0.000 176.597 176.600 -0.005 0.000 1.382 16 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 16 E CB 0.000 29.695 29.700 -0.009 0.000 0.812 17 E N 0.829 121.027 120.200 -0.003 0.000 2.447 17 E HA -0.014 4.336 4.350 -0.000 0.000 0.204 17 E C 0.705 177.293 176.600 -0.020 0.000 0.977 17 E CA 0.154 56.549 56.400 -0.007 0.000 0.950 17 E CB 0.342 30.041 29.700 -0.001 0.000 0.975 17 E HN 0.360 nan 8.360 nan 0.000 0.496 18 Q N 0.457 120.242 119.800 -0.025 0.000 2.591 18 Q HA -0.033 4.307 4.340 -0.000 0.000 0.219 18 Q C 1.481 177.436 176.000 -0.075 0.000 0.981 18 Q CA 0.637 56.395 55.803 -0.075 0.000 0.945 18 Q CB 0.121 28.839 28.738 -0.034 0.000 0.985 18 Q HN 0.030 nan 8.270 nan 0.000 0.542 19 R N -1.533 118.946 120.500 -0.036 0.000 2.142 19 R HA 0.264 4.604 4.340 -0.000 0.000 0.204 19 R C 1.779 178.087 176.300 0.015 0.000 1.059 19 R CA 1.026 57.115 56.100 -0.019 0.000 1.055 19 R CB -0.401 29.881 30.300 -0.030 0.000 0.976 19 R HN 0.219 nan 8.270 nan 0.000 0.483 20 A N 1.483 124.303 122.820 -0.000 0.000 1.930 20 A HA -0.062 4.258 4.320 -0.000 0.000 0.215 20 A C 2.240 179.820 177.584 -0.006 0.000 1.176 20 A CA 0.834 52.871 52.037 0.001 0.000 0.632 20 A CB -0.330 18.667 19.000 -0.005 0.000 0.819 20 A HN 0.126 nan 8.150 nan 0.000 0.445 21 R N -1.172 119.314 120.500 -0.024 0.000 2.080 21 R HA -0.233 4.107 4.340 -0.000 0.000 0.236 21 R C 2.118 178.379 176.300 -0.065 0.000 1.137 21 R CA 2.131 58.199 56.100 -0.054 0.000 0.943 21 R CB -0.522 29.725 30.300 -0.087 0.000 0.846 21 R HN 0.736 nan 8.270 nan 0.000 0.431 22 H N -0.449 118.528 119.070 -0.155 0.000 2.352 22 H HA -0.100 4.456 4.556 -0.000 0.000 0.299 22 H C 2.016 177.327 175.328 -0.027 0.000 1.097 22 H CA 2.054 58.032 56.048 -0.117 0.000 1.311 22 H CB 0.033 29.707 29.762 -0.146 0.000 1.377 22 H HN 0.003 nan 8.280 nan 0.000 0.504 23 V N 0.870 120.849 119.914 0.109 0.000 2.261 23 V HA -0.209 3.911 4.120 -0.000 0.000 0.246 23 V C 1.575 177.668 176.094 -0.002 0.000 1.047 23 V CA 1.541 63.877 62.300 0.060 0.000 1.015 23 V CB -0.294 31.551 31.823 0.037 0.000 0.642 23 V HN 0.353 nan 8.190 nan 0.000 0.446 27 E N 1.081 121.230 120.200 -0.084 0.000 2.021 27 E HA -0.167 4.183 4.350 -0.000 0.000 0.200 27 E C 2.145 178.706 176.600 -0.065 0.000 1.015 27 E CA 2.287 58.654 56.400 -0.055 0.000 0.824 27 E CB -0.180 29.496 29.700 -0.039 0.000 0.762 27 E HN 0.430 nan 8.360 nan 0.000 0.454 28 A N 0.407 123.176 122.820 -0.085 0.000 1.933 28 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 28 A C 2.367 179.898 177.584 -0.090 0.000 1.175 28 A CA 2.187 54.175 52.037 -0.082 0.000 0.628 28 A CB -0.962 17.982 19.000 -0.093 0.000 0.814 28 A HN 0.357 nan 8.150 nan 0.000 0.444 29 A N 0.099 122.823 122.820 -0.160 0.000 1.883 29 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 29 A C 2.108 179.703 177.584 0.019 0.000 1.186 29 A CA 1.613 53.533 52.037 -0.195 0.000 0.624 29 A CB -0.670 18.013 19.000 -0.529 0.000 0.822 29 A HN 0.495 nan 8.150 nan 0.000 0.444 30 I N 0.186 120.754 120.570 -0.003 0.000 2.151 30 I HA -0.326 3.844 4.170 -0.000 0.000 0.243 30 I C 2.543 178.686 176.117 0.043 0.000 1.080 30 I CA 1.943 63.275 61.300 0.054 0.000 1.339 30 I CB -0.526 37.484 38.000 0.017 0.000 1.039 30 I HN 0.474 nan 8.210 nan 0.000 0.409 31 E N 0.642 120.849 120.200 0.012 0.000 2.077 31 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 31 E C 2.281 178.887 176.600 0.010 0.000 0.989 31 E CA 1.245 57.647 56.400 0.004 0.000 0.800 31 E CB -0.333 29.361 29.700 -0.011 0.000 0.746 31 E HN 0.460 nan 8.360 nan 0.000 0.452 32 L N 0.872 122.109 121.223 0.022 0.000 2.072 32 L HA -0.091 4.249 4.340 -0.000 0.000 0.205 32 L C 2.533 179.425 176.870 0.036 0.000 1.079 32 L CA 1.238 56.093 54.840 0.025 0.000 0.752 32 L CB -0.317 41.756 42.059 0.023 0.000 0.906 32 L HN 0.106 nan 8.230 nan 0.000 0.436 33 A N -1.388 121.483 122.820 0.084 0.000 2.067 33 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 33 A C 2.318 179.886 177.584 -0.026 0.000 1.158 33 A CA 1.887 53.924 52.037 -0.001 0.000 0.661 33 A CB -0.701 18.297 19.000 -0.003 0.000 0.801 33 A HN 0.368 nan 8.150 nan 0.000 0.452 34 T N -0.032 114.523 114.554 0.001 0.000 2.985 34 T HA -0.051 4.299 4.350 -0.000 0.000 0.266 34 T C 1.529 176.218 174.700 -0.019 0.000 1.076 34 T CA 1.611 63.704 62.100 -0.012 0.000 1.135 34 T CB -0.093 68.773 68.868 -0.003 0.000 0.890 34 T HN 0.719 nan 8.240 nan 0.000 0.480 35 E N 0.357 120.548 120.200 -0.015 0.000 2.364 35 E HA 0.125 4.475 4.350 -0.000 0.000 0.196 35 E C 0.141 176.727 176.600 -0.023 0.000 0.990 35 E CA 0.461 56.851 56.400 -0.017 0.000 0.886 35 E CB 0.424 30.116 29.700 -0.014 0.000 0.866 35 E HN 0.414 nan 8.360 nan 0.000 0.493 36 K N 1.267 121.649 120.400 -0.030 0.000 2.527 36 K HA 0.206 4.526 4.320 -0.000 0.000 0.260 36 K C -0.795 175.771 176.600 -0.057 0.000 0.937 36 K CA -0.833 55.433 56.287 -0.035 0.000 0.826 36 K CB 1.832 34.317 32.500 -0.026 0.000 1.359 36 K HN -0.033 nan 8.250 nan 0.000 0.434 37 E N 2.059 122.222 120.200 -0.062 0.000 2.485 37 E HA -0.131 4.219 4.350 -0.000 0.000 0.266 37 E C 0.357 176.893 176.600 -0.107 0.000 1.137 37 E CA -0.292 56.057 56.400 -0.086 0.000 1.010 37 E CB 0.679 30.339 29.700 -0.066 0.000 0.986 37 E HN 0.553 nan 8.360 nan 0.000 0.460 38 L N 1.014 122.144 121.223 -0.154 0.000 2.017 38 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 38 L C 2.516 179.334 176.870 -0.087 0.000 1.073 38 L CA 1.938 56.659 54.840 -0.198 0.000 0.745 38 L CB -0.739 41.174 42.059 -0.242 0.000 0.894 38 L HN 0.868 nan 8.230 nan 0.000 0.432 39 A N -0.213 122.572 122.820 -0.057 0.000 2.032 39 A HA -0.233 4.087 4.320 -0.000 0.000 0.221 39 A C 2.071 179.654 177.584 -0.001 0.000 1.165 39 A CA 1.569 53.595 52.037 -0.018 0.000 0.645 39 A CB -0.483 18.506 19.000 -0.017 0.000 0.807 39 A HN 0.486 nan 8.150 nan 0.000 0.453 40 R N -0.968 119.524 120.500 -0.012 0.000 2.427 40 R HA 0.233 4.573 4.340 -0.000 0.000 0.262 40 R C -0.836 175.467 176.300 0.004 0.000 0.943 40 R CA -0.133 55.967 56.100 0.000 0.000 1.081 40 R CB 0.530 30.825 30.300 -0.009 0.000 1.166 40 R HN 0.264 nan 8.270 nan 0.000 0.534 41 V N 1.746 121.668 119.914 0.013 0.000 2.350 41 V HA 0.208 4.328 4.120 -0.000 0.000 0.276 41 V C -0.030 176.099 176.094 0.057 0.000 1.028 41 V CA -0.424 61.900 62.300 0.041 0.000 0.860 41 V CB 1.410 33.293 31.823 0.100 0.000 0.990 41 V HN 0.187 nan 8.190 nan 0.000 0.453 45 E N 2.085 121.933 120.200 -0.588 0.000 2.046 45 E HA -0.026 4.324 4.350 -0.000 0.000 0.190 45 E C 1.906 178.399 176.600 -0.178 0.000 0.982 45 E CA 1.969 58.154 56.400 -0.358 0.000 0.800 45 E CB -0.206 29.277 29.700 -0.362 0.000 0.756 45 E HN 0.362 nan 8.360 nan 0.000 0.449 46 V N 1.325 121.139 119.914 -0.166 0.000 2.324 46 V HA -0.330 3.790 4.120 -0.000 0.000 0.250 46 V C 2.441 178.463 176.094 -0.120 0.000 1.060 46 V CA 2.040 64.253 62.300 -0.146 0.000 1.042 46 V CB -1.207 30.499 31.823 -0.194 0.000 0.650 46 V HN 0.459 nan 8.190 nan 0.000 0.450 47 A N -0.108 122.649 122.820 -0.106 0.000 1.877 47 A HA -0.270 4.050 4.320 -0.000 0.000 0.216 47 A C 2.366 179.928 177.584 -0.036 0.000 1.186 47 A CA 2.176 54.177 52.037 -0.060 0.000 0.620 47 A CB -0.525 18.457 19.000 -0.030 0.000 0.822 47 A HN 0.550 nan 8.150 nan 0.000 0.443 48 K N -0.857 119.524 120.400 -0.033 0.000 2.147 48 K HA -0.153 4.167 4.320 -0.000 0.000 0.205 48 K C 2.231 178.812 176.600 -0.032 0.000 1.049 48 K CA 1.111 57.386 56.287 -0.019 0.000 0.936 48 K CB -0.100 32.394 32.500 -0.009 0.000 0.722 48 K HN 0.327 nan 8.250 nan 0.000 0.446 49 R N -0.063 120.406 120.500 -0.052 0.000 2.052 49 R HA 0.017 4.357 4.340 -0.000 0.000 0.226 49 R C 2.250 178.523 176.300 -0.044 0.000 1.145 49 R CA 1.167 57.238 56.100 -0.048 0.000 0.952 49 R CB -0.646 29.618 30.300 -0.059 0.000 0.847 49 R HN 0.218 nan 8.270 nan 0.000 0.431 50 A N 0.668 123.454 122.820 -0.057 0.000 2.272 50 A HA 0.021 4.341 4.320 -0.000 0.000 0.213 50 A C 1.180 178.744 177.584 -0.034 0.000 1.183 50 A CA 1.081 53.087 52.037 -0.052 0.000 0.719 50 A CB -0.768 18.191 19.000 -0.069 0.000 0.771 50 A HN 0.547 nan 8.150 nan 0.000 0.484 51 G N -0.947 107.838 108.800 -0.026 0.000 2.338 51 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.296 51 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.296 51 G C 0.153 175.048 174.900 -0.007 0.000 1.040 51 G CA 0.842 45.934 45.100 -0.013 0.000 1.004 51 G HN 1.891 nan 8.290 nan 0.000 0.509 52 V N -3.724 116.186 119.914 -0.006 0.000 3.102 52 V HA 0.984 5.104 4.120 -0.000 0.000 0.312 52 V C 0.511 176.616 176.094 0.017 0.000 1.135 52 V CA -0.834 61.469 62.300 0.005 0.000 1.022 52 V CB 1.617 33.441 31.823 0.001 0.000 1.056 52 V HN 1.807 nan 8.190 nan 0.000 0.436 53 A N 1.213 124.051 122.820 0.031 0.000 2.425 53 A HA 0.539 4.859 4.320 -0.000 0.000 0.249 53 A C 0.914 178.531 177.584 0.055 0.000 1.084 53 A CA 0.222 52.286 52.037 0.045 0.000 0.781 53 A CB 0.054 19.084 19.000 0.050 0.000 1.019 53 A HN 1.425 nan 8.150 nan 0.000 0.490 54 I N 2.591 123.206 120.570 0.075 0.000 2.264 54 I HA -0.148 4.022 4.170 -0.000 0.000 0.248 54 I C 2.117 178.345 176.117 0.185 0.000 1.111 54 I CA 2.502 63.862 61.300 0.099 0.000 1.382 54 I CB -0.390 37.714 38.000 0.173 0.000 1.060 54 I HN 0.664 nan 8.210 nan 0.000 0.418 55 G N -1.377 107.530 108.800 0.178 0.000 2.443 55 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.219 55 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.219 55 G C 1.557 176.537 174.900 0.132 0.000 1.131 55 G CA 1.130 46.335 45.100 0.175 0.000 0.775 55 G HN 0.405 nan 8.290 nan 0.000 0.547 56 T N 0.913 115.530 114.554 0.104 0.000 2.770 56 T HA -0.074 4.276 4.350 -0.000 0.000 0.263 56 T C 2.243 177.026 174.700 0.138 0.000 1.039 56 T CA 1.031 63.199 62.100 0.114 0.000 1.142 56 T CB -0.179 68.745 68.868 0.092 0.000 0.868 56 T HN 0.143 nan 8.240 nan 0.000 0.435 57 L N -0.070 121.203 121.223 0.083 0.000 2.083 57 L HA -0.021 4.319 4.340 -0.000 0.000 0.209 57 L C 2.029 178.933 176.870 0.057 0.000 1.083 57 L CA 1.669 56.545 54.840 0.060 0.000 0.752 57 L CB -0.520 41.489 42.059 -0.082 0.000 0.899 57 L HN 0.327 nan 8.230 nan 0.000 0.433 58 Y N -0.881 119.458 120.300 0.066 0.000 2.220 58 Y HA -0.166 4.384 4.550 -0.000 0.000 0.291 58 Y C 2.828 178.689 175.900 -0.066 0.000 1.129 58 Y CA 1.202 59.312 58.100 0.017 0.000 1.161 58 Y CB -0.100 38.362 38.460 0.003 0.000 0.997 58 Y HN 0.098 nan 8.280 nan 0.000 0.522 59 R N -0.517 120.026 120.500 0.072 0.000 2.113 59 R HA -0.263 4.077 4.340 -0.000 0.000 0.244 59 R C 1.640 177.739 176.300 -0.336 0.000 1.142 59 R CA 2.220 58.241 56.100 -0.131 0.000 0.953 59 R CB -0.533 29.685 30.300 -0.136 0.000 0.860 59 R HN 0.394 nan 8.270 nan 0.000 0.438 60 Y N -1.851 118.297 120.300 -0.254 0.000 2.490 60 Y HA 0.050 4.600 4.550 -0.000 0.000 0.285 60 Y C -0.068 175.196 175.900 -1.060 0.000 1.117 60 Y CA 0.415 58.133 58.100 -0.637 0.000 1.262 60 Y CB 0.646 38.656 38.460 -0.749 0.000 1.043 60 Y HN -0.076 nan 8.280 nan 0.000 0.553 61 F N -1.221 118.744 119.950 0.025 0.000 2.949 61 F HA 0.349 4.876 4.527 -0.000 0.000 0.376 61 F C -2.204 173.543 175.800 -0.087 0.000 1.205 61 F CA -2.549 55.432 58.000 -0.032 0.000 1.155 61 F CB 1.083 40.066 39.000 -0.029 0.000 1.495 61 F HN -0.224 nan 8.300 nan 0.000 0.551 62 P HA -0.137 nan 4.420 nan 0.000 0.217 62 P C 0.291 177.646 177.300 0.092 0.000 1.148 62 P CA 1.519 64.524 63.100 -0.158 0.000 0.828 62 P CB 0.274 31.672 31.700 -0.502 0.000 0.783 63 S N -3.552 112.225 115.700 0.128 0.000 2.732 63 S HA 0.419 4.889 4.470 -0.000 0.000 0.293 63 S C 0.849 175.634 174.600 0.307 0.000 1.159 63 S CA -0.872 57.529 58.200 0.335 0.000 0.847 63 S CB 1.669 65.072 63.200 0.338 0.000 1.169 63 S HN -0.225 nan 8.310 nan 0.000 0.501 64 K N 0.335 120.885 120.400 0.250 0.000 2.063 64 K HA -0.119 4.201 4.320 -0.000 0.000 0.208 64 K C 2.119 178.884 176.600 0.275 0.000 1.048 64 K CA 2.233 58.648 56.287 0.213 0.000 0.928 64 K CB -0.938 31.706 32.500 0.240 0.000 0.713 64 K HN 0.838 nan 8.250 nan 0.000 0.442 65 T N -2.000 112.710 114.554 0.261 0.000 2.833 65 T HA -0.155 4.195 4.350 -0.000 0.000 0.269 65 T C 1.516 176.315 174.700 0.164 0.000 1.054 65 T CA 1.508 63.729 62.100 0.201 0.000 1.135 65 T CB -0.567 68.365 68.868 0.106 0.000 0.869 65 T HN 0.342 nan 8.240 nan 0.000 0.466 66 H N 0.906 120.063 119.070 0.146 0.000 2.321 66 H HA 0.129 4.685 4.556 -0.000 0.000 0.300 66 H C 2.132 177.536 175.328 0.127 0.000 1.087 66 H CA 1.653 57.804 56.048 0.171 0.000 1.319 66 H CB -0.535 29.366 29.762 0.233 0.000 1.379 66 H HN 0.260 nan 8.280 nan 0.000 0.501 67 L N -0.265 121.016 121.223 0.096 0.000 1.989 67 L HA -0.150 4.190 4.340 -0.000 0.000 0.211 67 L C 1.560 178.152 176.870 -0.464 0.000 1.071 67 L CA 1.666 56.219 54.840 -0.478 0.000 0.749 67 L CB -0.697 40.908 42.059 -0.756 0.000 0.890 67 L HN 0.129 nan 8.230 nan 0.000 0.431 68 F N -1.321 118.578 119.950 -0.084 0.000 2.451 68 F HA -0.085 4.442 4.527 -0.000 0.000 0.299 68 F C 2.272 178.062 175.800 -0.017 0.000 1.101 68 F CA 0.963 58.925 58.000 -0.062 0.000 1.436 68 F CB -0.797 38.176 39.000 -0.046 0.000 1.074 68 F HN -0.077 nan 8.300 nan 0.000 0.553 69 V N -0.295 119.709 119.914 0.149 0.000 2.379 69 V HA -0.248 3.872 4.120 -0.000 0.000 0.245 69 V C 2.564 178.722 176.094 0.107 0.000 1.044 69 V CA 1.707 64.076 62.300 0.115 0.000 1.036 69 V CB -1.121 30.753 31.823 0.084 0.000 0.664 69 V HN 0.330 nan 8.190 nan 0.000 0.453 70 A N -0.481 122.406 122.820 0.111 0.000 1.972 70 A HA -0.054 4.266 4.320 -0.000 0.000 0.219 70 A C 1.533 179.153 177.584 0.061 0.000 1.169 70 A CA 1.078 53.202 52.037 0.145 0.000 0.635 70 A CB -0.461 18.721 19.000 0.303 0.000 0.810 70 A HN 0.311 nan 8.150 nan 0.000 0.446 74 D N 0.377 120.821 120.400 0.073 0.000 2.149 74 D HA -0.210 4.430 4.640 -0.000 0.000 0.198 74 D C 1.938 178.271 176.300 0.055 0.000 0.990 74 D CA 1.867 55.905 54.000 0.064 0.000 0.839 74 D CB 0.232 41.071 40.800 0.066 0.000 0.948 74 D HN 0.436 nan 8.370 nan 0.000 0.460 75 Q N -0.446 119.385 119.800 0.052 0.000 2.269 75 Q HA 0.048 4.388 4.340 -0.000 0.000 0.201 75 Q C 2.415 178.448 176.000 0.055 0.000 0.946 75 Q CA 0.364 56.196 55.803 0.048 0.000 0.877 75 Q CB 0.276 29.038 28.738 0.040 0.000 0.963 75 Q HN 0.491 nan 8.270 nan 0.000 0.472 76 I N 0.971 121.574 120.570 0.055 0.000 2.353 76 I HA -0.221 3.949 4.170 -0.000 0.000 0.248 76 I C 1.478 177.654 176.117 0.099 0.000 1.119 76 I CA 0.850 62.197 61.300 0.079 0.000 1.417 76 I CB -0.031 38.006 38.000 0.061 0.000 1.078 76 I HN 0.022 nan 8.210 nan 0.000 0.421 77 D N 0.586 121.033 120.400 0.079 0.000 2.144 77 D HA -0.108 4.532 4.640 -0.000 0.000 0.199 77 D C 1.489 177.829 176.300 0.067 0.000 0.984 77 D CA 0.852 54.895 54.000 0.070 0.000 0.834 77 D CB -0.129 40.705 40.800 0.056 0.000 0.955 77 D HN 0.128 nan 8.370 nan 0.000 0.465 81 V N 2.131 122.102 119.914 0.094 0.000 2.252 81 V HA -0.042 4.078 4.120 -0.000 0.000 0.249 81 V C 3.009 179.152 176.094 0.080 0.000 1.056 81 V CA 2.955 65.299 62.300 0.074 0.000 1.022 81 V CB -1.007 30.847 31.823 0.053 0.000 0.641 81 V HN 0.481 nan 8.190 nan 0.000 0.445 82 G N -1.900 106.954 108.800 0.090 0.000 2.471 82 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.219 82 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.219 82 G C 1.488 176.440 174.900 0.087 0.000 1.125 82 G CA 0.600 45.744 45.100 0.073 0.000 0.775 82 G HN 0.492 nan 8.290 nan 0.000 0.548 83 F N 0.889 120.837 119.950 -0.004 0.000 2.187 83 F HA 0.238 4.765 4.527 -0.000 0.000 0.295 83 F C 2.510 178.300 175.800 -0.017 0.000 1.091 83 F CA 1.057 59.047 58.000 -0.016 0.000 1.308 83 F CB 0.146 39.130 39.000 -0.027 0.000 1.030 83 F HN -0.024 nan 8.300 nan 0.000 0.487 84 K N 0.404 120.890 120.400 0.143 0.000 2.442 84 K HA -0.119 4.201 4.320 -0.000 0.000 0.198 84 K C 0.953 177.529 176.600 -0.040 0.000 1.044 84 K CA 0.588 56.901 56.287 0.043 0.000 0.948 84 K CB 0.028 32.575 32.500 0.078 0.000 0.762 84 K HN 0.211 nan 8.250 nan 0.000 0.472 85 K N 0.356 120.725 120.400 -0.051 0.000 2.761 85 K HA 0.099 4.419 4.320 -0.000 0.000 0.286 85 K C -0.186 176.334 176.600 -0.133 0.000 1.019 85 K CA -0.212 56.036 56.287 -0.066 0.000 1.070 85 K CB 0.646 33.127 32.500 -0.032 0.000 1.387 85 K HN -0.072 nan 8.250 nan 0.000 0.509 86 S N 0.666 116.302 115.700 -0.107 0.000 3.205 86 S HA 0.071 4.541 4.470 -0.000 0.000 0.381 86 S C -0.003 174.474 174.600 -0.206 0.000 1.122 86 S CA -0.507 57.616 58.200 -0.128 0.000 1.485 86 S CB -0.477 62.676 63.200 -0.079 0.000 1.058 86 S HN 0.539 nan 8.310 nan 0.000 0.570 92 S N -0.453 115.267 115.700 0.034 0.000 2.661 92 S HA 0.597 5.067 4.470 -0.000 0.000 0.285 92 S C -2.487 172.130 174.600 0.029 0.000 1.138 92 S CA -1.137 57.077 58.200 0.024 0.000 0.855 92 S CB 2.592 65.801 63.200 0.014 0.000 1.136 92 S HN -0.297 nan 8.310 nan 0.000 0.484 93 P HA -0.198 nan 4.420 nan 0.000 0.214 93 P C 1.654 178.961 177.300 0.012 0.000 1.163 93 P CA 1.647 64.755 63.100 0.013 0.000 0.889 93 P CB -0.093 31.610 31.700 0.005 0.000 0.790 94 Q N -0.104 119.703 119.800 0.012 0.000 2.170 94 Q HA -0.205 4.135 4.340 -0.000 0.000 0.203 94 Q C 1.713 177.745 176.000 0.053 0.000 0.976 94 Q CA 1.868 57.680 55.803 0.016 0.000 0.858 94 Q CB -1.678 27.061 28.738 0.002 0.000 0.907 94 Q HN 0.300 nan 8.270 nan 0.000 0.433 95 D N 1.254 121.690 120.400 0.059 0.000 2.097 95 D HA -0.071 4.569 4.640 -0.000 0.000 0.195 95 D C 1.946 178.337 176.300 0.152 0.000 0.989 95 D CA 2.007 56.076 54.000 0.116 0.000 0.827 95 D CB -0.119 40.729 40.800 0.081 0.000 0.966 95 D HN 0.359 nan 8.370 nan 0.000 0.456 96 A N -0.296 122.583 122.820 0.098 0.000 1.940 96 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 96 A C 2.357 179.960 177.584 0.031 0.000 1.176 96 A CA 1.352 53.455 52.037 0.111 0.000 0.631 96 A CB -0.635 18.421 19.000 0.093 0.000 0.814 96 A HN 0.226 nan 8.150 nan 0.000 0.446 97 V N -1.687 118.218 119.914 -0.015 0.000 2.407 97 V HA -0.207 3.913 4.120 -0.000 0.000 0.245 97 V C 2.273 178.306 176.094 -0.102 0.000 1.041 97 V CA 1.733 63.958 62.300 -0.125 0.000 1.040 97 V CB -1.047 30.711 31.823 -0.108 0.000 0.671 97 V HN 0.681 nan 8.190 nan 0.000 0.455 98 Y N 2.165 122.407 120.300 -0.097 0.000 2.102 98 Y HA -0.348 4.202 4.550 -0.000 0.000 0.280 98 Y C 2.240 178.112 175.900 -0.046 0.000 1.178 98 Y CA 2.298 60.361 58.100 -0.062 0.000 1.146 98 Y CB -0.771 37.680 38.460 -0.014 0.000 0.968 98 Y HN 0.402 nan 8.280 nan 0.000 0.504 99 N N -0.666 117.969 118.700 -0.108 0.000 2.244 99 N HA -0.152 4.588 4.740 -0.000 0.000 0.183 99 N C 1.951 177.405 175.510 -0.093 0.000 1.016 99 N CA 1.507 54.507 53.050 -0.084 0.000 0.866 99 N CB -0.205 38.402 38.487 0.199 0.000 0.980 99 N HN 0.423 nan 8.380 nan 0.000 0.430 100 V N -0.817 118.881 119.914 -0.359 0.000 2.453 100 V HA -0.080 4.040 4.120 -0.000 0.000 0.247 100 V C 1.921 177.753 176.094 -0.437 0.000 1.048 100 V CA 1.229 63.126 62.300 -0.671 0.000 1.049 100 V CB -0.567 30.614 31.823 -1.069 0.000 0.672 100 V HN 0.087 nan 8.190 nan 0.000 0.457 101 L N 0.176 121.122 121.223 -0.462 0.000 2.056 101 L HA -0.024 4.316 4.340 -0.000 0.000 0.207 101 L C 2.670 179.414 176.870 -0.211 0.000 1.078 101 L CA 1.909 56.467 54.840 -0.470 0.000 0.749 101 L CB -0.974 40.800 42.059 -0.477 0.000 0.901 101 L HN 0.254 nan 8.230 nan 0.000 0.433 102 V N -0.635 119.095 119.914 -0.306 0.000 2.287 102 V HA -0.313 3.807 4.120 -0.000 0.000 0.248 102 V C 2.751 178.812 176.094 -0.054 0.000 1.053 102 V CA 1.812 63.983 62.300 -0.216 0.000 1.027 102 V CB -0.568 31.000 31.823 -0.426 0.000 0.646 102 V HN 0.399 nan 8.190 nan 0.000 0.447 103 R N 0.842 121.319 120.500 -0.038 0.000 2.083 103 R HA -0.150 4.190 4.340 -0.000 0.000 0.237 103 R C 2.163 178.506 176.300 0.071 0.000 1.137 103 R CA 2.091 58.220 56.100 0.049 0.000 0.951 103 R CB -0.958 29.426 30.300 0.140 0.000 0.851 103 R HN 0.469 nan 8.270 nan 0.000 0.434 104 A N -0.940 121.921 122.820 0.067 0.000 1.873 104 A HA -0.112 4.208 4.320 -0.000 0.000 0.215 104 A C 2.221 179.967 177.584 0.269 0.000 1.186 104 A CA 1.999 54.138 52.037 0.169 0.000 0.616 104 A CB -1.097 18.009 19.000 0.178 0.000 0.823 104 A HN 0.484 nan 8.150 nan 0.000 0.442 105 T N -0.151 114.616 114.554 0.354 0.000 2.665 105 T HA -0.206 4.144 4.350 -0.000 0.000 0.268 105 T C 2.074 176.844 174.700 0.117 0.000 1.035 105 T CA 1.834 64.106 62.100 0.287 0.000 1.151 105 T CB -0.261 68.778 68.868 0.285 0.000 0.862 105 T HN 0.506 nan 8.240 nan 0.000 0.438 106 R N 0.278 120.833 120.500 0.092 0.000 2.062 106 R HA 0.001 4.340 4.340 -0.000 0.000 0.231 106 R C 2.972 179.298 176.300 0.043 0.000 1.136 106 R CA 1.335 57.467 56.100 0.052 0.000 0.948 106 R CB -0.732 29.593 30.300 0.042 0.000 0.845 106 R HN 0.455 nan 8.270 nan 0.000 0.430 107 G N 0.643 109.477 108.800 0.056 0.000 2.443 107 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.219 107 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.219 107 G C 1.227 176.144 174.900 0.029 0.000 1.131 107 G CA 0.313 45.440 45.100 0.044 0.000 0.775 107 G HN 0.045 nan 8.290 nan 0.000 0.547 108 L N 0.042 121.284 121.223 0.032 0.000 2.005 108 L HA 0.110 4.450 4.340 -0.000 0.000 0.207 108 L C 2.594 179.441 176.870 -0.038 0.000 1.072 108 L CA 0.911 55.742 54.840 -0.015 0.000 0.744 108 L CB -0.722 41.309 42.059 -0.048 0.000 0.895 108 L HN 0.073 nan 8.230 nan 0.000 0.433 109 L N -0.652 120.553 121.223 -0.029 0.000 2.353 109 L HA -0.129 4.211 4.340 -0.000 0.000 0.220 109 L C 2.510 179.366 176.870 -0.024 0.000 1.133 109 L CA 1.323 56.142 54.840 -0.036 0.000 0.798 109 L CB -0.968 41.077 42.059 -0.025 0.000 0.922 109 L HN 0.272 nan 8.230 nan 0.000 0.445 110 R N -0.388 120.106 120.500 -0.011 0.000 2.193 110 R HA 0.031 4.371 4.340 -0.000 0.000 0.213 110 R C 0.161 176.452 176.300 -0.014 0.000 1.055 110 R CA 0.425 56.521 56.100 -0.008 0.000 0.995 110 R CB 0.113 30.414 30.300 0.002 0.000 0.893 110 R HN 0.238 nan 8.270 nan 0.000 0.459 111 R N -0.175 120.313 120.500 -0.021 0.000 2.513 111 R HA 0.200 4.540 4.340 -0.000 0.000 0.283 111 R C -2.264 174.010 176.300 -0.043 0.000 1.535 111 R CA -1.451 54.633 56.100 -0.026 0.000 1.315 111 R CB 1.435 31.724 30.300 -0.018 0.000 1.163 111 R HN -0.068 nan 8.270 nan 0.000 0.573 112 P HA -0.136 nan 4.420 nan 0.000 0.216 112 P C 1.059 178.313 177.300 -0.076 0.000 1.153 112 P CA 1.072 64.133 63.100 -0.065 0.000 0.844 112 P CB 0.373 32.039 31.700 -0.057 0.000 0.787 113 A N -0.215 122.565 122.820 -0.066 0.000 1.858 113 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 113 A C 2.172 179.695 177.584 -0.101 0.000 1.190 113 A CA 1.653 53.643 52.037 -0.078 0.000 0.617 113 A CB -1.756 17.206 19.000 -0.062 0.000 0.827 113 A HN 0.159 nan 8.150 nan 0.000 0.443 114 L N 0.208 121.385 121.223 -0.077 0.000 2.012 114 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 114 L C 2.515 179.330 176.870 -0.092 0.000 1.073 114 L CA 2.745 57.541 54.840 -0.073 0.000 0.748 114 L CB -0.797 41.248 42.059 -0.022 0.000 0.891 114 L HN 0.309 nan 8.230 nan 0.000 0.431 115 S N -0.968 114.680 115.700 -0.086 0.000 2.359 115 S HA -0.215 4.255 4.470 -0.000 0.000 0.224 115 S C 1.790 176.306 174.600 -0.141 0.000 1.035 115 S CA 1.790 59.924 58.200 -0.111 0.000 1.018 115 S CB -0.718 62.411 63.200 -0.117 0.000 0.876 115 S HN 0.644 nan 8.310 nan 0.000 0.448 116 T N 2.617 117.087 114.554 -0.140 0.000 2.665 116 T HA -0.004 4.346 4.350 -0.000 0.000 0.268 116 T C 1.172 175.771 174.700 -0.169 0.000 1.035 116 T CA 1.129 63.143 62.100 -0.144 0.000 1.151 116 T CB -0.513 68.279 68.868 -0.127 0.000 0.862 116 T HN 0.541 nan 8.240 nan 0.000 0.438 120 Q N 1.318 121.098 119.800 -0.032 0.000 2.124 120 Q HA -0.089 4.251 4.340 -0.000 0.000 0.202 120 Q C 2.150 178.149 176.000 -0.002 0.000 0.977 120 Q CA 2.256 58.044 55.803 -0.025 0.000 0.850 120 Q CB 0.069 28.770 28.738 -0.061 0.000 0.901 120 Q HN 0.386 nan 8.270 nan 0.000 0.429 121 S N -0.058 115.640 115.700 -0.003 0.000 2.370 121 S HA -0.147 4.323 4.470 -0.000 0.000 0.226 121 S C 1.969 176.599 174.600 0.050 0.000 1.033 121 S CA 1.598 59.822 58.200 0.039 0.000 1.011 121 S CB -0.266 62.990 63.200 0.094 0.000 0.852 121 S HN 0.416 nan 8.310 nan 0.000 0.457 122 T N 1.345 115.945 114.554 0.075 0.000 2.951 122 T HA 0.033 4.383 4.350 -0.000 0.000 0.268 122 T C 2.072 176.779 174.700 0.013 0.000 1.073 122 T CA 0.940 63.078 62.100 0.062 0.000 1.134 122 T CB -0.168 68.791 68.868 0.151 0.000 0.884 122 T HN 0.291 nan 8.240 nan 0.000 0.479 123 S N 1.569 117.292 115.700 0.038 0.000 2.345 123 S HA -0.102 4.368 4.470 -0.000 0.000 0.220 123 S C 2.501 177.098 174.600 -0.004 0.000 1.031 123 S CA 1.696 59.902 58.200 0.011 0.000 0.996 123 S CB -0.598 62.619 63.200 0.029 0.000 0.882 123 S HN 0.793 nan 8.310 nan 0.000 0.445 124 T N 0.321 114.877 114.554 0.003 0.000 3.118 124 T HA 0.302 4.652 4.350 -0.000 0.000 0.260 124 T C 0.573 175.269 174.700 -0.007 0.000 1.139 124 T CA 0.502 62.602 62.100 0.000 0.000 1.085 124 T CB -0.272 68.600 68.868 0.007 0.000 0.934 124 T HN 0.272 nan 8.240 nan 0.000 0.518 125 A N 2.513 125.324 122.820 -0.015 0.000 2.527 125 A HA 0.335 4.655 4.320 -0.000 0.000 0.313 125 A C 0.487 178.047 177.584 -0.039 0.000 1.410 125 A CA -0.699 51.318 52.037 -0.033 0.000 1.060 125 A CB -0.457 18.518 19.000 -0.041 0.000 1.137 125 A HN 0.448 nan 8.150 nan 0.000 0.542 126 N N 2.214 120.895 118.700 -0.032 0.000 2.412 126 N HA -0.067 4.673 4.740 -0.000 0.000 0.258 126 N C 1.233 176.724 175.510 -0.032 0.000 1.236 126 N CA 0.419 53.454 53.050 -0.025 0.000 0.882 126 N CB 1.234 39.714 38.487 -0.012 0.000 1.066 126 N HN 0.422 nan 8.380 nan 0.000 0.465 127 V N 4.426 124.325 119.914 -0.024 0.000 2.591 127 V HA -0.093 4.027 4.120 -0.000 0.000 0.249 127 V C 2.065 178.154 176.094 -0.007 0.000 1.053 127 V CA 2.191 64.480 62.300 -0.019 0.000 1.068 127 V CB -0.566 31.246 31.823 -0.017 0.000 0.689 127 V HN 0.785 nan 8.190 nan 0.000 0.462 128 A N 0.309 123.128 122.820 -0.002 0.000 1.969 128 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 128 A C 2.430 180.024 177.584 0.017 0.000 1.169 128 A CA 2.277 54.319 52.037 0.008 0.000 0.635 128 A CB -0.637 18.368 19.000 0.008 0.000 0.810 128 A HN 0.765 nan 8.150 nan 0.000 0.445 129 S N -1.175 114.532 115.700 0.011 0.000 2.421 129 S HA 0.179 4.649 4.470 -0.000 0.000 0.224 129 S C 0.693 175.311 174.600 0.031 0.000 1.035 129 S CA 0.595 58.814 58.200 0.033 0.000 0.953 129 S CB -0.407 62.811 63.200 0.030 0.000 0.810 129 S HN 0.919 nan 8.310 nan 0.000 0.497 130 V N 2.852 122.725 119.914 -0.068 0.000 2.325 130 V HA 0.511 4.631 4.120 -0.000 0.000 0.280 130 V C -2.825 173.247 176.094 -0.038 0.000 1.016 130 V CA -2.133 60.071 62.300 -0.160 0.000 0.818 130 V CB 1.780 33.276 31.823 -0.545 0.000 1.019 130 V HN 0.005 nan 8.190 nan 0.000 0.434 131 P HA 0.148 nan 4.420 nan 0.000 0.245 131 P C 0.528 177.857 177.300 0.048 0.000 1.212 131 P CA 0.574 63.698 63.100 0.041 0.000 0.774 131 P CB 0.295 32.029 31.700 0.056 0.000 0.999 132 D N -0.763 119.674 120.400 0.062 0.000 2.348 132 D HA 0.089 4.729 4.640 -0.000 0.000 0.211 132 D C 1.919 178.247 176.300 0.046 0.000 0.998 132 D CA 0.400 54.444 54.000 0.074 0.000 0.873 132 D CB -0.162 40.712 40.800 0.124 0.000 0.925 132 D HN 0.013 nan 8.370 nan 0.000 0.524 133 A N 0.537 123.367 122.820 0.015 0.000 1.902 133 A HA -0.012 4.308 4.320 -0.000 0.000 0.217 133 A C 2.303 179.886 177.584 -0.002 0.000 1.181 133 A CA 1.906 53.941 52.037 -0.002 0.000 0.623 133 A CB -1.000 17.983 19.000 -0.028 0.000 0.818 133 A HN 0.282 nan 8.150 nan 0.000 0.443 134 G N -0.141 108.661 108.800 0.003 0.000 2.514 134 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.217 134 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.217 134 G C 1.598 176.511 174.900 0.022 0.000 1.198 134 G CA 1.169 46.273 45.100 0.007 0.000 0.780 134 G HN 0.538 nan 8.290 nan 0.000 0.565 135 K N 0.013 120.433 120.400 0.035 0.000 2.184 135 K HA -0.230 4.090 4.320 -0.000 0.000 0.210 135 K C 2.699 179.335 176.600 0.059 0.000 1.048 135 K CA 1.932 58.248 56.287 0.048 0.000 0.931 135 K CB -0.530 32.004 32.500 0.057 0.000 0.718 135 K HN 0.438 nan 8.250 nan 0.000 0.465 136 V N -0.098 119.848 119.914 0.054 0.000 2.379 136 V HA -0.195 3.925 4.120 -0.000 0.000 0.245 136 V C 1.533 177.685 176.094 0.097 0.000 1.044 136 V CA 1.992 64.331 62.300 0.065 0.000 1.036 136 V CB -0.372 31.482 31.823 0.052 0.000 0.664 136 V HN 0.121 nan 8.190 nan 0.000 0.453 137 D N 0.733 121.172 120.400 0.065 0.000 2.104 137 D HA -0.179 4.461 4.640 -0.000 0.000 0.194 137 D C 2.372 178.747 176.300 0.125 0.000 0.994 137 D CA 1.954 56.011 54.000 0.095 0.000 0.830 137 D CB -0.393 40.425 40.800 0.030 0.000 0.959 137 D HN 0.506 nan 8.370 nan 0.000 0.452 138 R N 0.634 121.183 120.500 0.083 0.000 2.073 138 R HA 0.006 4.346 4.340 -0.000 0.000 0.234 138 R C 2.387 178.739 176.300 0.086 0.000 1.134 138 R CA 1.237 57.377 56.100 0.066 0.000 0.952 138 R CB -0.338 29.988 30.300 0.044 0.000 0.850 138 R HN 0.142 nan 8.270 nan 0.000 0.433 139 A N 0.506 123.394 122.820 0.113 0.000 1.933 139 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 139 A C 1.941 179.640 177.584 0.192 0.000 1.175 139 A CA 0.987 53.098 52.037 0.124 0.000 0.628 139 A CB -0.576 18.497 19.000 0.121 0.000 0.814 139 A HN 0.303 nan 8.150 nan 0.000 0.444 140 F N -0.418 119.532 119.950 0.000 0.000 2.022 140 F HA -0.136 4.391 4.527 -0.000 0.000 0.293 140 F C 2.560 178.322 175.800 -0.063 0.000 1.142 140 F CA 1.426 59.409 58.000 -0.029 0.000 1.177 140 F CB -0.178 38.834 39.000 0.019 0.000 0.982 140 F HN 0.132 nan 8.300 nan 0.000 0.473 141 R N 0.195 120.715 120.500 0.033 0.000 2.196 141 R HA -0.298 4.042 4.340 -0.000 0.000 0.259 141 R C 2.064 178.304 176.300 -0.099 0.000 1.154 141 R CA 2.165 58.224 56.100 -0.069 0.000 0.976 141 R CB -0.426 29.876 30.300 0.003 0.000 0.888 141 R HN 0.389 nan 8.270 nan 0.000 0.453 142 Q N 0.044 119.814 119.800 -0.049 0.000 2.297 142 Q HA 0.048 4.388 4.340 -0.000 0.000 0.204 142 Q C 1.088 177.037 176.000 -0.086 0.000 0.962 142 Q CA 0.608 56.379 55.803 -0.053 0.000 0.879 142 Q CB 0.076 28.805 28.738 -0.016 0.000 0.947 142 Q HN 0.414 nan 8.270 nan 0.000 0.462 146 D N 0.535 120.896 120.400 -0.065 0.000 2.117 146 D HA 0.028 4.668 4.640 -0.000 0.000 0.198 146 D C 2.040 178.343 176.300 0.005 0.000 0.982 146 D CA 1.554 55.540 54.000 -0.023 0.000 0.828 146 D CB 0.186 40.980 40.800 -0.010 0.000 0.967 146 D HN 0.354 nan 8.370 nan 0.000 0.464 147 A N 0.909 123.715 122.820 -0.023 0.000 1.933 147 A HA -0.057 4.263 4.320 -0.000 0.000 0.218 147 A C 2.234 179.842 177.584 0.039 0.000 1.175 147 A CA 2.107 54.177 52.037 0.056 0.000 0.628 147 A CB -0.614 18.323 19.000 -0.105 0.000 0.814 147 A HN 0.232 nan 8.150 nan 0.000 0.444 148 A N -1.675 121.134 122.820 -0.019 0.000 2.119 148 A HA 0.364 4.684 4.320 -0.000 0.000 0.217 148 A C 1.918 179.507 177.584 0.008 0.000 1.153 148 A CA 1.340 53.372 52.037 -0.007 0.000 0.692 148 A CB -1.060 17.921 19.000 -0.031 0.000 0.799 148 A HN 1.953 nan 8.150 nan 0.000 0.458 149 G N -0.349 108.457 108.800 0.010 0.000 2.198 149 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.260 149 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.260 149 G C 0.211 175.121 174.900 0.015 0.000 1.025 149 G CA 0.392 45.502 45.100 0.016 0.000 0.769 149 G HN 1.388 nan 8.290 nan 0.000 0.507 150 I N -1.822 118.751 120.570 0.004 0.000 2.325 150 I HA 0.715 4.885 4.170 -0.000 0.000 0.291 150 I C 0.774 176.893 176.117 0.004 0.000 1.019 150 I CA -0.641 60.669 61.300 0.016 0.000 1.302 150 I CB 1.390 39.398 38.000 0.014 0.000 1.401 150 I HN 0.075 nan 8.210 nan 0.000 0.485 151 E N 3.784 124.004 120.200 0.034 0.000 2.364 151 E HA 0.115 4.465 4.350 -0.000 0.000 0.196 151 E C -0.573 175.886 176.600 -0.235 0.000 0.990 151 E CA 0.277 56.644 56.400 -0.056 0.000 0.886 151 E CB 0.339 30.051 29.700 0.020 0.000 0.866 151 E HN 0.790 nan 8.360 nan 0.000 0.493 152 H N -0.154 118.913 119.070 -0.006 0.000 2.569 152 H HA 0.300 4.856 4.556 -0.000 0.000 0.247 152 H C -2.493 172.831 175.328 -0.006 0.000 1.346 152 H CA -2.172 53.873 56.048 -0.005 0.000 1.502 152 H CB 0.769 30.529 29.762 -0.003 0.000 1.512 152 H HN 0.013 nan 8.280 nan 0.000 0.502 153 P HA -0.018 nan 4.420 nan 0.000 0.263 153 P C 0.302 177.625 177.300 0.038 0.000 1.195 153 P CA 0.012 63.130 63.100 0.029 0.000 0.762 153 P CB 0.636 32.336 31.700 -0.000 0.000 0.799 154 T N -0.087 114.486 114.554 0.032 0.000 2.868 154 T HA 0.106 4.456 4.350 -0.000 0.000 0.292 154 T C 1.186 175.896 174.700 0.015 0.000 1.028 154 T CA -0.549 61.566 62.100 0.025 0.000 1.059 154 T CB 0.783 69.662 68.868 0.019 0.000 0.991 154 T HN 0.236 nan 8.240 nan 0.000 0.531 155 E N 0.462 120.670 120.200 0.013 0.000 2.153 155 E HA -0.133 4.217 4.350 -0.000 0.000 0.194 155 E C 1.939 178.543 176.600 0.007 0.000 0.988 155 E CA 0.931 57.337 56.400 0.009 0.000 0.811 155 E CB -0.343 29.362 29.700 0.009 0.000 0.746 155 E HN 0.834 nan 8.360 nan 0.000 0.466 156 E N 0.841 121.045 120.200 0.008 0.000 2.058 156 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 156 E C 1.436 178.039 176.600 0.005 0.000 0.997 156 E CA 1.205 57.609 56.400 0.006 0.000 0.801 156 E CB 0.089 29.793 29.700 0.006 0.000 0.746 156 E HN 0.212 nan 8.360 nan 0.000 0.450 157 D N 0.398 120.800 120.400 0.004 0.000 2.106 157 D HA -0.189 4.451 4.640 -0.000 0.000 0.191 157 D C 2.015 178.312 176.300 -0.005 0.000 0.997 157 D CA 0.746 54.746 54.000 -0.001 0.000 0.834 157 D CB -0.230 40.570 40.800 0.000 0.000 0.956 157 D HN 0.157 nan 8.370 nan 0.000 0.448 158 L N 1.036 122.257 121.223 -0.002 0.000 2.017 158 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 158 L C 2.573 179.444 176.870 0.001 0.000 1.073 158 L CA 1.484 56.322 54.840 -0.004 0.000 0.745 158 L CB -1.537 40.522 42.059 -0.000 0.000 0.894 158 L HN 0.037 nan 8.230 nan 0.000 0.432 159 T N -0.016 114.541 114.554 0.005 0.000 2.622 159 T HA -0.241 4.109 4.350 -0.000 0.000 0.266 159 T C 1.954 176.661 174.700 0.011 0.000 1.047 159 T CA 1.700 63.806 62.100 0.009 0.000 1.159 159 T CB -0.423 68.450 68.868 0.009 0.000 0.863 159 T HN 0.435 nan 8.240 nan 0.000 0.422 160 A N 1.197 124.022 122.820 0.008 0.000 1.903 160 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 160 A C 2.285 179.875 177.584 0.010 0.000 1.191 160 A CA 1.657 53.700 52.037 0.010 0.000 0.638 160 A CB -1.017 17.985 19.000 0.004 0.000 0.823 160 A HN 0.524 nan 8.150 nan 0.000 0.451 161 L N -1.632 119.589 121.223 -0.003 0.000 2.291 161 L HA -0.065 4.275 4.340 -0.000 0.000 0.214 161 L C 2.721 179.601 176.870 0.016 0.000 1.120 161 L CA 1.001 55.833 54.840 -0.014 0.000 0.799 161 L CB -0.361 41.670 42.059 -0.046 0.000 0.925 161 L HN 0.410 nan 8.230 nan 0.000 0.446 162 R N 0.427 120.941 120.500 0.025 0.000 2.075 162 R HA -0.043 4.297 4.340 -0.000 0.000 0.226 162 R C 2.318 178.652 176.300 0.057 0.000 1.114 162 R CA 0.841 56.965 56.100 0.039 0.000 0.972 162 R CB -0.065 30.249 30.300 0.023 0.000 0.869 162 R HN 0.294 nan 8.270 nan 0.000 0.437 163 L N 0.950 122.201 121.223 0.048 0.000 2.043 163 L HA -0.249 4.091 4.340 -0.000 0.000 0.212 163 L C 2.457 179.385 176.870 0.097 0.000 1.075 163 L CA 0.858 55.735 54.840 0.061 0.000 0.752 163 L CB -0.522 41.564 42.059 0.045 0.000 0.891 163 L HN 0.245 nan 8.230 nan 0.000 0.432 164 L N 0.184 121.463 121.223 0.093 0.000 1.976 164 L HA -0.154 4.186 4.340 -0.000 0.000 0.209 164 L C 2.605 179.620 176.870 0.241 0.000 1.071 164 L CA 2.036 56.953 54.840 0.128 0.000 0.746 164 L CB -0.607 41.487 42.059 0.058 0.000 0.890 164 L HN 0.178 nan 8.230 nan 0.000 0.432 165 V N -1.854 118.209 119.914 0.248 0.000 2.688 165 V HA -0.249 3.871 4.120 -0.000 0.000 0.256 165 V C 2.384 178.796 176.094 0.530 0.000 1.084 165 V CA 1.625 64.228 62.300 0.504 0.000 1.103 165 V CB -0.599 31.570 31.823 0.575 0.000 0.688 165 V HN 0.582 nan 8.190 nan 0.000 0.480 166 Q N 0.196 120.163 119.800 0.278 0.000 1.941 166 Q HA -0.073 4.267 4.340 -0.000 0.000 0.201 166 Q C 2.223 178.364 176.000 0.235 0.000 0.982 166 Q CA 2.170 58.083 55.803 0.183 0.000 0.839 166 Q CB -1.060 27.728 28.738 0.084 0.000 0.904 166 Q HN 0.650 nan 8.270 nan 0.000 0.427 167 L N 0.208 121.554 121.223 0.204 0.000 2.151 167 L HA -0.209 4.131 4.340 -0.000 0.000 0.215 167 L C 1.954 178.983 176.870 0.264 0.000 1.084 167 L CA 2.056 57.012 54.840 0.194 0.000 0.764 167 L CB -0.896 41.262 42.059 0.166 0.000 0.891 167 L HN 0.430 nan 8.230 nan 0.000 0.435 168 W N -0.623 120.786 121.300 0.183 0.000 2.408 168 W HA -0.166 4.494 4.660 -0.000 0.000 0.311 168 W C 2.362 178.983 176.519 0.170 0.000 1.190 168 W CA 1.502 58.954 57.345 0.179 0.000 1.321 168 W CB -0.845 28.754 29.460 0.232 0.000 1.143 168 W HN 0.148 nan 8.180 nan 0.000 0.501 169 F N 1.095 121.026 119.950 -0.032 0.000 2.147 169 F HA -0.233 4.294 4.527 -0.000 0.000 0.301 169 F C 2.584 178.233 175.800 -0.252 0.000 1.084 169 F CA 2.035 59.872 58.000 -0.270 0.000 1.268 169 F CB -0.955 38.014 39.000 -0.051 0.000 1.009 169 F HN 0.047 nan 8.300 nan 0.000 0.486 170 G N -0.600 108.238 108.800 0.063 0.000 2.418 170 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.217 170 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.217 170 G C 1.690 176.539 174.900 -0.085 0.000 1.158 170 G CA 1.102 46.203 45.100 0.002 0.000 0.771 170 G HN 0.259 nan 8.290 nan 0.000 0.545 171 V N 1.777 121.621 119.914 -0.117 0.000 2.343 171 V HA -0.144 3.976 4.120 -0.000 0.000 0.247 171 V C 2.811 178.770 176.094 -0.224 0.000 1.051 171 V CA 1.148 63.373 62.300 -0.126 0.000 1.036 171 V CB -0.388 31.396 31.823 -0.064 0.000 0.654 171 V HN 0.288 nan 8.190 nan 0.000 0.451 172 I N -0.119 120.187 120.570 -0.439 0.000 2.179 172 I HA -0.276 3.893 4.170 -0.000 0.000 0.242 172 I C 2.561 178.497 176.117 -0.303 0.000 1.088 172 I CA 1.746 62.767 61.300 -0.466 0.000 1.357 172 I CB -1.310 36.204 38.000 -0.809 0.000 1.051 172 I HN 0.401 nan 8.210 nan 0.000 0.409 173 Q N 0.482 120.119 119.800 -0.272 0.000 2.077 173 Q HA -0.238 4.102 4.340 -0.000 0.000 0.206 173 Q C 2.531 178.458 176.000 -0.122 0.000 0.989 173 Q CA 2.575 58.276 55.803 -0.170 0.000 0.853 173 Q CB -0.058 28.616 28.738 -0.106 0.000 0.907 173 Q HN 0.441 nan 8.270 nan 0.000 0.418 174 S N -0.845 114.790 115.700 -0.108 0.000 2.359 174 S HA -0.213 4.257 4.470 -0.000 0.000 0.224 174 S C 2.096 176.652 174.600 -0.073 0.000 1.035 174 S CA 1.382 59.537 58.200 -0.074 0.000 1.018 174 S CB -0.719 62.446 63.200 -0.057 0.000 0.876 174 S HN 0.660 nan 8.310 nan 0.000 0.448 175 C N 1.103 120.348 119.300 -0.093 0.000 2.413 175 C HA 0.003 4.463 4.460 -0.000 0.000 0.276 175 C C 2.497 177.439 174.990 -0.080 0.000 1.236 175 C CA 0.928 59.897 59.018 -0.081 0.000 1.735 175 C CB -1.598 26.083 27.740 -0.098 0.000 2.031 175 C HN 0.575 nan 8.230 nan 0.000 0.474 176 L N 1.664 122.825 121.223 -0.104 0.000 2.079 176 L HA -0.098 4.242 4.340 -0.000 0.000 0.210 176 L C 2.108 178.936 176.870 -0.071 0.000 1.081 176 L CA 1.828 56.612 54.840 -0.093 0.000 0.752 176 L CB -1.412 40.577 42.059 -0.116 0.000 0.896 176 L HN 0.448 nan 8.230 nan 0.000 0.433 177 N N -0.301 118.359 118.700 -0.067 0.000 2.457 177 N HA -0.001 4.739 4.740 -0.000 0.000 0.180 177 N C 1.398 176.884 175.510 -0.040 0.000 1.050 177 N CA 1.019 54.039 53.050 -0.051 0.000 0.906 177 N CB 0.177 38.636 38.487 -0.047 0.000 0.968 177 N HN 0.419 nan 8.380 nan 0.000 0.445 178 G N 0.596 109.372 108.800 -0.040 0.000 2.134 178 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.209 178 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.209 178 G C 0.996 175.881 174.900 -0.025 0.000 0.993 178 G CA 0.031 45.113 45.100 -0.031 0.000 0.669 178 G HN 0.303 nan 8.290 nan 0.000 0.519 179 R N -1.102 119.382 120.500 -0.027 0.000 2.127 179 R HA 0.340 4.680 4.340 -0.000 0.000 0.217 179 R C 1.004 177.294 176.300 -0.016 0.000 1.074 179 R CA 1.204 57.292 56.100 -0.020 0.000 0.991 179 R CB 0.362 30.648 30.300 -0.022 0.000 0.895 179 R HN 0.416 nan 8.270 nan 0.000 0.450 180 V N 1.015 120.918 119.914 -0.020 0.000 2.769 180 V HA 0.245 4.365 4.120 -0.000 0.000 0.312 180 V C -0.142 175.945 176.094 -0.011 0.000 1.061 180 V CA -0.697 61.596 62.300 -0.011 0.000 0.931 180 V CB 2.107 33.924 31.823 -0.009 0.000 1.010 180 V HN 0.361 nan 8.190 nan 0.000 0.433 181 S N 4.870 120.568 115.700 -0.003 0.000 2.634 181 S HA 0.219 4.689 4.470 -0.000 0.000 0.261 181 S C 1.097 175.699 174.600 0.004 0.000 1.271 181 S CA 0.464 58.663 58.200 -0.001 0.000 0.985 181 S CB 0.918 64.121 63.200 0.005 0.000 0.968 181 S HN 1.115 nan 8.310 nan 0.000 0.568 182 I N -0.721 119.853 120.570 0.007 0.000 2.406 182 I HA 0.203 4.373 4.170 -0.000 0.000 0.249 182 I C -1.367 174.770 176.117 0.034 0.000 1.122 182 I CA 0.301 61.609 61.300 0.014 0.000 1.431 182 I CB -1.234 36.772 38.000 0.009 0.000 1.087 182 I HN 0.435 nan 8.210 nan 0.000 0.424 183 P HA -0.109 nan 4.420 nan 0.000 0.216 183 P C 0.976 178.307 177.300 0.053 0.000 1.153 183 P CA 1.621 64.749 63.100 0.047 0.000 0.848 183 P CB -0.138 31.584 31.700 0.036 0.000 0.787 184 D N -0.570 119.853 120.400 0.038 0.000 2.144 184 D HA -0.129 4.511 4.640 -0.000 0.000 0.199 184 D C 1.992 178.322 176.300 0.051 0.000 0.984 184 D CA 1.505 55.528 54.000 0.039 0.000 0.834 184 D CB -0.772 40.043 40.800 0.025 0.000 0.955 184 D HN 0.066 nan 8.370 nan 0.000 0.465 185 A N 1.372 124.220 122.820 0.046 0.000 1.865 185 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 185 A C 2.093 179.743 177.584 0.110 0.000 1.191 185 A CA 1.708 53.779 52.037 0.055 0.000 0.623 185 A CB -0.662 18.354 19.000 0.026 0.000 0.826 185 A HN 0.216 nan 8.150 nan 0.000 0.444 186 E N -0.615 119.658 120.200 0.122 0.000 2.070 186 E HA -0.202 4.148 4.350 -0.000 0.000 0.197 186 E C 2.316 179.050 176.600 0.224 0.000 1.004 186 E CA 1.424 57.937 56.400 0.188 0.000 0.805 186 E CB -0.305 29.491 29.700 0.159 0.000 0.744 186 E HN 0.544 nan 8.360 nan 0.000 0.451 187 S N 0.361 116.144 115.700 0.139 0.000 2.383 187 S HA -0.172 4.298 4.470 -0.000 0.000 0.229 187 S C 1.519 176.167 174.600 0.081 0.000 1.030 187 S CA 1.313 59.568 58.200 0.092 0.000 1.002 187 S CB -0.188 63.045 63.200 0.056 0.000 0.829 187 S HN 0.198 nan 8.310 nan 0.000 0.467 188 D N 0.796 121.253 120.400 0.095 0.000 2.149 188 D HA 0.018 4.658 4.640 -0.000 0.000 0.201 188 D C 1.774 178.156 176.300 0.136 0.000 0.972 188 D CA 0.775 54.830 54.000 0.092 0.000 0.835 188 D CB -0.258 40.588 40.800 0.078 0.000 0.966 188 D HN 0.431 nan 8.370 nan 0.000 0.476 189 I N 0.615 121.311 120.570 0.211 0.000 2.454 189 I HA -0.216 3.954 4.170 -0.000 0.000 0.254 189 I C 2.481 178.760 176.117 0.269 0.000 1.156 189 I CA 0.730 62.205 61.300 0.292 0.000 1.433 189 I CB -0.049 38.183 38.000 0.387 0.000 1.082 189 I HN -0.111 nan 8.210 nan 0.000 0.432 190 R N 1.280 121.883 120.500 0.172 0.000 2.062 190 R HA -0.179 4.161 4.340 -0.000 0.000 0.229 190 R C 2.470 178.704 176.300 -0.109 0.000 1.128 190 R CA 1.444 57.430 56.100 -0.189 0.000 0.960 190 R CB -0.224 29.788 30.300 -0.481 0.000 0.855 190 R HN 0.123 nan 8.270 nan 0.000 0.432 191 R N 0.439 120.915 120.500 -0.039 0.000 2.091 191 R HA -0.089 4.251 4.340 -0.000 0.000 0.238 191 R C 2.001 178.305 176.300 0.006 0.000 1.136 191 R CA 1.908 57.996 56.100 -0.020 0.000 0.959 191 R CB -0.639 29.661 30.300 0.001 0.000 0.856 191 R HN 0.341 nan 8.270 nan 0.000 0.437 192 A N 0.351 123.197 122.820 0.043 0.000 1.865 192 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 192 A C 2.561 180.174 177.584 0.049 0.000 1.191 192 A CA 1.673 53.746 52.037 0.061 0.000 0.623 192 A CB -1.248 17.814 19.000 0.104 0.000 0.826 192 A HN 0.612 nan 8.150 nan 0.000 0.444 193 C N -0.373 118.961 119.300 0.055 0.000 2.391 193 C HA -0.167 4.293 4.460 -0.000 0.000 0.276 193 C C 2.388 177.379 174.990 0.001 0.000 1.217 193 C CA 1.428 60.466 59.018 0.034 0.000 1.766 193 C CB -1.323 26.451 27.740 0.056 0.000 2.046 193 C HN 0.626 nan 8.230 nan 0.000 0.475 194 D N 0.302 120.689 120.400 -0.022 0.000 2.149 194 D HA -0.028 4.612 4.640 -0.000 0.000 0.201 194 D C 2.129 178.423 176.300 -0.011 0.000 0.972 194 D CA 0.888 54.871 54.000 -0.028 0.000 0.835 194 D CB -0.386 40.387 40.800 -0.046 0.000 0.966 194 D HN 0.445 nan 8.370 nan 0.000 0.476 195 L N -0.052 121.170 121.223 -0.001 0.000 2.023 195 L HA -0.060 4.280 4.340 -0.000 0.000 0.205 195 L C 2.459 179.335 176.870 0.010 0.000 1.073 195 L CA 0.678 55.521 54.840 0.006 0.000 0.745 195 L CB -0.345 41.721 42.059 0.012 0.000 0.900 195 L HN 0.007 nan 8.230 nan 0.000 0.435 196 L N -0.498 120.736 121.223 0.017 0.000 2.141 196 L HA -0.149 4.191 4.340 -0.000 0.000 0.209 196 L C 1.643 178.520 176.870 0.011 0.000 1.094 196 L CA 0.933 55.784 54.840 0.019 0.000 0.763 196 L CB -0.087 41.990 42.059 0.031 0.000 0.908 196 L HN 0.264 nan 8.230 nan 0.000 0.437 197 L N -0.526 120.700 121.223 0.006 0.000 2.872 197 L HA 0.080 4.420 4.340 -0.000 0.000 0.245 197 L C 1.882 178.751 176.870 -0.001 0.000 1.211 197 L CA -0.433 54.407 54.840 0.000 0.000 1.013 197 L CB 0.046 42.103 42.059 -0.004 0.000 1.326 197 L HN 0.041 nan 8.230 nan 0.000 0.525 198 V N -2.307 117.607 119.914 -0.000 0.000 2.317 198 V HA -0.292 3.828 4.120 -0.000 0.000 0.251 198 V C 1.484 177.577 176.094 -0.001 0.000 1.065 198 V CA 1.905 64.204 62.300 -0.002 0.000 1.049 198 V CB -0.670 31.152 31.823 -0.001 0.000 0.651 198 V HN 0.647 nan 8.190 nan 0.000 0.450 199 N N 0.323 119.024 118.700 0.000 0.000 2.295 199 N HA 0.251 4.991 4.740 -0.000 0.000 0.221 199 N C 0.080 175.591 175.510 0.001 0.000 1.129 199 N CA -0.102 52.948 53.050 0.001 0.000 0.836 199 N CB 0.619 39.107 38.487 0.002 0.000 1.040 199 N HN 0.392 nan 8.380 nan 0.000 0.494 200 L N 2.329 123.552 121.223 -0.000 0.000 2.536 200 L HA 0.029 4.369 4.340 -0.000 0.000 0.282 200 L C 0.894 177.765 176.870 0.002 0.000 1.147 200 L CA 0.036 54.876 54.840 -0.001 0.000 0.936 200 L CB -0.198 41.858 42.059 -0.006 0.000 1.279 200 L HN 0.089 nan 8.230 nan 0.000 0.461 201 S N 0.000 115.703 115.700 0.005 0.000 2.498 201 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 201 S CA 0.000 58.204 58.200 0.007 0.000 1.107 201 S CB 0.000 63.205 63.200 0.008 0.000 0.593 201 S HN 0.000 nan 8.310 nan 0.000 0.517