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 3ge5_1_A DATA FIRST_RESID 4 DATA SEQUENCE IPQDFRLIED FFRTRRSVRK FIDRPVEEEK LXAILEAGRI APSAHNYQPW DATA SEQUENCE HFLVVREEEG RKRLAPCSQQ PWFPGAPIYI ITLGDHQRAW KRGAGDSVDI DATA SEQUENCE DTSIAXTYXX LEAHSLGLGC TWVCAFDQAL CSEIFDIPSH XTPVSILALG DATA SEQUENCE YGDPTVPPRE AFNRKTIEEV VSFEKL 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 4 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 176.088 176.117 -0.048 0.000 1.063 4 I CA 0.000 61.242 61.300 -0.097 0.000 1.566 4 I CB 0.000 37.958 38.000 -0.071 0.000 1.214 5 P HA 0.272 nan 4.420 nan 0.000 0.266 5 P C 0.879 178.214 177.300 0.058 0.000 1.193 5 P CA 0.466 63.560 63.100 -0.010 0.000 0.770 5 P CB 0.948 32.635 31.700 -0.021 0.000 0.836 6 Q N 1.394 121.216 119.800 0.036 0.000 2.077 6 Q HA -0.207 4.133 4.340 -0.000 0.000 0.206 6 Q C 1.208 177.237 176.000 0.048 0.000 0.989 6 Q CA 2.283 58.106 55.803 0.034 0.000 0.853 6 Q CB -0.998 27.750 28.738 0.017 0.000 0.907 6 Q HN 0.679 nan 8.270 nan 0.000 0.418 7 D N -1.346 119.088 120.400 0.057 0.000 3.018 7 D HA 0.307 4.947 4.640 -0.000 0.000 0.331 7 D C -1.350 175.002 176.300 0.087 0.000 1.334 7 D CA -0.716 53.311 54.000 0.046 0.000 0.900 7 D CB -0.684 40.128 40.800 0.019 0.000 1.059 7 D HN 0.359 nan 8.370 nan 0.000 0.498 8 F N 1.353 121.278 119.950 -0.041 0.000 2.411 8 F HA 0.488 5.015 4.527 0.000 0.000 0.350 8 F C -0.188 175.580 175.800 -0.053 0.000 1.114 8 F CA -0.680 57.288 58.000 -0.053 0.000 1.135 8 F CB 0.585 39.538 39.000 -0.077 0.000 1.120 8 F HN -0.140 nan 8.300 nan 0.000 0.495 9 R N 7.051 127.092 120.500 -0.765 0.000 2.360 9 R HA 0.254 4.594 4.340 -0.000 0.000 0.318 9 R C 0.590 176.334 176.300 -0.927 0.000 0.950 9 R CA -0.815 54.921 56.100 -0.606 0.000 0.837 9 R CB 1.731 31.849 30.300 -0.304 0.000 1.165 9 R HN 0.789 nan 8.270 nan 0.000 0.458 10 L N 3.695 124.489 121.223 -0.715 0.000 2.043 10 L HA -0.190 4.150 4.340 -0.000 0.000 0.212 10 L C 1.634 178.227 176.870 -0.461 0.000 1.075 10 L CA 1.955 56.433 54.840 -0.603 0.000 0.752 10 L CB -0.174 41.649 42.059 -0.393 0.000 0.891 10 L HN 0.704 nan 8.230 nan 0.000 0.432 11 I N -0.956 119.488 120.570 -0.210 0.000 2.110 11 I HA -0.261 3.909 4.170 -0.000 0.000 0.236 11 I C 2.337 178.429 176.117 -0.042 0.000 1.068 11 I CA 1.394 62.712 61.300 0.029 0.000 1.333 11 I CB -0.302 37.750 38.000 0.088 0.000 1.054 11 I HN 0.175 nan 8.210 nan 0.000 0.402 12 E N 0.680 120.812 120.200 -0.113 0.000 2.106 12 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 12 E C 1.458 177.996 176.600 -0.103 0.000 0.984 12 E CA 1.184 57.521 56.400 -0.104 0.000 0.806 12 E CB -0.057 29.580 29.700 -0.104 0.000 0.750 12 E HN 0.411 nan 8.360 nan 0.000 0.458 13 D N -1.701 118.593 120.400 -0.176 0.000 2.354 13 D HA 0.054 4.694 4.640 -0.000 0.000 0.209 13 D C 0.699 177.056 176.300 0.095 0.000 1.015 13 D CA 0.375 54.317 54.000 -0.098 0.000 0.867 13 D CB 0.387 41.041 40.800 -0.244 0.000 0.933 13 D HN 0.104 nan 8.370 nan 0.000 0.520 14 F N -0.995 118.883 119.950 -0.119 0.000 2.102 14 F HA 0.113 4.640 4.527 0.000 0.000 0.254 14 F C 1.344 177.231 175.800 0.146 0.000 0.975 14 F CA -0.116 57.909 58.000 0.041 0.000 1.176 14 F CB -0.238 38.745 39.000 -0.028 0.000 1.358 14 F HN -0.324 nan 8.300 nan 0.000 0.728 15 F N 1.933 121.877 119.950 -0.010 0.000 2.069 15 F HA -0.099 4.428 4.527 -0.000 0.000 0.298 15 F C 2.433 178.103 175.800 -0.217 0.000 1.113 15 F CA 1.398 59.306 58.000 -0.153 0.000 1.214 15 F CB -1.021 37.967 39.000 -0.021 0.000 0.978 15 F HN -0.078 nan 8.300 nan 0.000 0.474 16 R N 0.092 120.610 120.500 0.031 0.000 2.237 16 R HA -0.053 4.287 4.340 -0.000 0.000 0.219 16 R C 1.952 178.160 176.300 -0.154 0.000 1.080 16 R CA 1.458 57.474 56.100 -0.141 0.000 0.995 16 R CB -1.688 28.497 30.300 -0.192 0.000 0.875 16 R HN 0.441 nan 8.270 nan 0.000 0.462 17 T N -2.038 112.472 114.554 -0.072 0.000 3.113 17 T HA 0.047 4.397 4.350 -0.000 0.000 0.256 17 T C 1.068 175.718 174.700 -0.083 0.000 1.131 17 T CA -0.042 62.053 62.100 -0.009 0.000 1.074 17 T CB 0.209 69.151 68.868 0.124 0.000 0.944 17 T HN -0.012 nan 8.240 nan 0.000 0.516 18 R N 1.622 121.870 120.500 -0.419 0.000 2.202 18 R HA 0.338 4.678 4.340 -0.000 0.000 0.334 18 R C -0.728 175.410 176.300 -0.269 0.000 1.036 18 R CA -0.575 55.119 56.100 -0.676 0.000 0.878 18 R CB 0.395 30.068 30.300 -1.045 0.000 1.067 18 R HN 0.098 nan 8.270 nan 0.000 0.457 19 R N 1.781 122.182 120.500 -0.166 0.000 2.803 19 R HA 0.288 4.628 4.340 -0.000 0.000 0.276 19 R C -0.447 175.795 176.300 -0.096 0.000 0.978 19 R CA -0.915 55.134 56.100 -0.085 0.000 0.939 19 R CB 1.996 32.266 30.300 -0.050 0.000 1.179 19 R HN 0.591 nan 8.270 nan 0.000 0.472 20 S N 0.580 116.230 115.700 -0.083 0.000 2.546 20 S HA 0.122 4.592 4.470 -0.000 0.000 0.290 20 S C 0.096 174.590 174.600 -0.175 0.000 1.290 20 S CA -0.281 57.856 58.200 -0.105 0.000 1.069 20 S CB 0.390 63.524 63.200 -0.109 0.000 0.846 20 S HN 0.226 nan 8.310 nan 0.000 0.495 21 V N 5.001 124.794 119.914 -0.202 0.000 2.448 21 V HA 0.397 4.517 4.120 -0.000 0.000 0.295 21 V C 0.668 176.440 176.094 -0.537 0.000 1.025 21 V CA -0.591 61.505 62.300 -0.340 0.000 0.859 21 V CB 1.637 33.287 31.823 -0.287 0.000 0.988 21 V HN 0.876 nan 8.190 nan 0.000 0.431 22 R N 2.245 122.342 120.500 -0.671 0.000 2.476 22 R HA 0.314 4.654 4.340 -0.000 0.000 0.276 22 R C -0.148 175.887 176.300 -0.442 0.000 0.941 22 R CA -0.198 55.482 56.100 -0.701 0.000 1.088 22 R CB 0.718 30.420 30.300 -0.997 0.000 1.216 22 R HN 0.377 nan 8.270 nan 0.000 0.533 23 K N 0.947 120.918 120.400 -0.716 0.000 2.426 23 K HA 0.370 4.689 4.320 -0.000 0.000 0.254 23 K C -1.154 175.081 176.600 -0.608 0.000 0.936 23 K CA -0.346 55.703 56.287 -0.397 0.000 0.801 23 K CB 1.804 34.197 32.500 -0.179 0.000 1.139 23 K HN -0.177 nan 8.250 nan 0.000 0.424 24 F N 2.199 122.180 119.950 0.052 0.000 2.593 24 F HA 0.525 5.052 4.527 0.000 0.000 0.320 24 F C 0.885 176.714 175.800 0.049 0.000 1.060 24 F CA -1.256 56.771 58.000 0.045 0.000 0.940 24 F CB 1.221 40.238 39.000 0.028 0.000 1.268 24 F HN 0.353 nan 8.300 nan 0.000 0.475 25 I N -1.713 119.008 120.570 0.251 0.000 3.062 25 I HA 0.497 4.667 4.170 -0.000 0.000 0.318 25 I C 0.189 176.397 176.117 0.151 0.000 1.026 25 I CA -0.666 60.727 61.300 0.155 0.000 1.096 25 I CB 0.893 38.954 38.000 0.101 0.000 1.348 25 I HN 0.407 nan 8.210 nan 0.000 0.543 26 D N 0.564 121.018 120.400 0.090 0.000 2.347 26 D HA -0.030 4.610 4.640 -0.000 0.000 0.215 26 D C 0.848 177.185 176.300 0.062 0.000 0.976 26 D CA 0.594 54.634 54.000 0.066 0.000 0.884 26 D CB -0.160 40.664 40.800 0.040 0.000 0.915 26 D HN 0.428 nan 8.370 nan 0.000 0.526 27 R N 2.041 122.579 120.500 0.064 0.000 2.504 27 R HA 0.020 4.360 4.340 -0.000 0.000 0.291 27 R C -2.274 174.106 176.300 0.133 0.000 0.974 27 R CA -0.919 55.197 56.100 0.028 0.000 1.077 27 R CB 0.404 30.616 30.300 -0.147 0.000 0.926 27 R HN -0.088 nan 8.270 nan 0.000 0.407 28 P HA -0.009 nan 4.420 nan 0.000 0.271 28 P C -0.729 176.688 177.300 0.195 0.000 1.216 28 P CA -0.188 62.970 63.100 0.096 0.000 0.776 28 P CB 0.759 32.486 31.700 0.045 0.000 0.881 29 V N 3.543 123.534 119.914 0.127 0.000 2.508 29 V HA 0.018 4.138 4.120 -0.000 0.000 0.281 29 V C 0.855 176.984 176.094 0.060 0.000 1.041 29 V CA -0.057 62.293 62.300 0.085 0.000 1.016 29 V CB -0.389 31.378 31.823 -0.093 0.000 0.984 29 V HN 0.505 nan 8.190 nan 0.000 0.478 30 E N 3.127 123.382 120.200 0.091 0.000 2.414 30 E HA 0.011 4.361 4.350 -0.000 0.000 0.263 30 E C 1.016 177.620 176.600 0.007 0.000 1.000 30 E CA 0.058 56.488 56.400 0.049 0.000 0.914 30 E CB 0.504 30.239 29.700 0.059 0.000 0.948 30 E HN 0.702 nan 8.360 nan 0.000 0.444 31 E N 2.935 123.136 120.200 0.001 0.000 2.114 31 E HA -0.295 4.055 4.350 -0.000 0.000 0.199 31 E C 1.495 178.084 176.600 -0.018 0.000 1.008 31 E CA 2.000 58.393 56.400 -0.012 0.000 0.810 31 E CB 0.071 29.768 29.700 -0.006 0.000 0.739 31 E HN 0.645 nan 8.360 nan 0.000 0.456 32 E N 0.596 120.789 120.200 -0.011 0.000 2.150 32 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 32 E C 1.775 178.359 176.600 -0.026 0.000 0.985 32 E CA 1.111 57.502 56.400 -0.016 0.000 0.814 32 E CB -0.273 29.422 29.700 -0.009 0.000 0.752 32 E HN 0.287 nan 8.360 nan 0.000 0.466 33 K N 0.236 120.619 120.400 -0.028 0.000 2.062 33 K HA -0.004 4.316 4.320 -0.000 0.000 0.205 33 K C 1.409 177.965 176.600 -0.073 0.000 1.051 33 K CA 0.062 56.320 56.287 -0.048 0.000 0.941 33 K CB -0.241 32.227 32.500 -0.053 0.000 0.719 33 K HN 0.041 nan 8.250 nan 0.000 0.440 37 I N 1.138 121.645 120.570 -0.105 0.000 2.163 37 I HA -0.272 3.898 4.170 -0.000 0.000 0.243 37 I C 2.361 178.346 176.117 -0.220 0.000 1.085 37 I CA 1.817 63.029 61.300 -0.146 0.000 1.347 37 I CB -0.263 37.642 38.000 -0.160 0.000 1.044 37 I HN 0.387 nan 8.210 nan 0.000 0.408 38 L N 0.169 121.259 121.223 -0.222 0.000 2.083 38 L HA -0.221 4.119 4.340 -0.000 0.000 0.209 38 L C 2.583 179.331 176.870 -0.204 0.000 1.083 38 L CA 1.253 55.920 54.840 -0.289 0.000 0.752 38 L CB -0.561 41.396 42.059 -0.172 0.000 0.899 38 L HN 0.236 nan 8.230 nan 0.000 0.433 39 E N 0.661 120.800 120.200 -0.102 0.000 2.077 39 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 39 E C 2.142 178.724 176.600 -0.030 0.000 0.989 39 E CA 1.530 57.907 56.400 -0.038 0.000 0.800 39 E CB -0.114 29.575 29.700 -0.018 0.000 0.746 39 E HN 0.368 nan 8.360 nan 0.000 0.452 40 A N 0.280 123.069 122.820 -0.052 0.000 1.908 40 A HA -0.095 4.225 4.320 -0.000 0.000 0.218 40 A C 2.500 180.077 177.584 -0.011 0.000 1.181 40 A CA 1.953 54.006 52.037 0.028 0.000 0.627 40 A CB -1.474 17.533 19.000 0.012 0.000 0.818 40 A HN 0.437 nan 8.150 nan 0.000 0.445 41 G N -0.722 107.918 108.800 -0.268 0.000 2.421 41 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.216 41 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.216 41 G C 1.739 176.458 174.900 -0.302 0.000 1.171 41 G CA 1.083 45.864 45.100 -0.532 0.000 0.775 41 G HN 0.579 nan 8.290 nan 0.000 0.543 42 R N 0.728 121.214 120.500 -0.023 0.000 2.096 42 R HA -0.037 4.303 4.340 -0.000 0.000 0.235 42 R C 2.526 178.960 176.300 0.224 0.000 1.127 42 R CA 1.609 57.854 56.100 0.242 0.000 0.968 42 R CB -0.380 30.042 30.300 0.204 0.000 0.861 42 R HN 0.577 nan 8.270 nan 0.000 0.440 43 I N -1.625 119.013 120.570 0.112 0.000 3.684 43 I HA 0.291 4.461 4.170 -0.000 0.000 0.304 43 I C 0.555 176.705 176.117 0.055 0.000 1.278 43 I CA -0.275 61.102 61.300 0.127 0.000 1.272 43 I CB -0.072 38.005 38.000 0.129 0.000 1.029 43 I HN -0.036 nan 8.210 nan 0.000 0.458 44 A N 3.456 126.189 122.820 -0.145 0.000 2.483 44 A HA 0.378 4.698 4.320 -0.000 0.000 0.238 44 A C -2.048 175.525 177.584 -0.018 0.000 1.070 44 A CA -0.793 50.908 52.037 -0.559 0.000 0.770 44 A CB -0.646 17.863 19.000 -0.818 0.000 1.008 44 A HN 0.279 nan 8.150 nan 0.000 0.497 45 P HA 0.373 nan 4.420 nan 0.000 0.276 45 P C -0.481 176.930 177.300 0.185 0.000 1.252 45 P CA -0.103 63.039 63.100 0.071 0.000 0.802 45 P CB 1.217 32.931 31.700 0.023 0.000 1.035 46 S N -1.220 114.527 115.700 0.078 0.000 2.596 46 S HA 0.667 5.137 4.470 -0.000 0.000 0.270 46 S C -0.726 173.814 174.600 -0.101 0.000 1.155 46 S CA -1.004 57.212 58.200 0.027 0.000 0.827 46 S CB 0.857 63.966 63.200 -0.152 0.000 1.130 46 S HN 0.575 nan 8.310 nan 0.000 0.467 47 A N 1.774 124.537 122.820 -0.096 0.000 2.545 47 A HA 0.374 4.694 4.320 -0.000 0.000 0.253 47 A C 0.977 178.311 177.584 -0.415 0.000 1.074 47 A CA 0.405 52.283 52.037 -0.266 0.000 0.760 47 A CB -1.147 17.783 19.000 -0.117 0.000 1.005 47 A HN 1.271 nan 8.150 nan 0.000 0.506 48 H N 1.000 119.671 119.070 -0.665 0.000 3.047 48 H HA -0.217 4.339 4.556 -0.000 0.000 0.263 48 H C 0.876 175.834 175.328 -0.617 0.000 1.168 48 H CA 1.295 56.850 56.048 -0.822 0.000 1.152 48 H CB -1.213 27.628 29.762 -1.535 0.000 1.278 48 H HN 1.148 nan 8.280 nan 0.000 0.339 49 N N -0.944 117.580 118.700 -0.292 0.000 2.708 49 N HA -0.229 4.510 4.740 -0.000 0.000 0.249 49 N C 0.454 175.923 175.510 -0.067 0.000 1.097 49 N CA 1.162 54.125 53.050 -0.145 0.000 0.710 49 N CB -1.296 37.146 38.487 -0.075 0.000 1.032 49 N HN 0.420 nan 8.380 nan 0.000 0.551 50 Y N 0.063 120.292 120.300 -0.118 0.000 2.516 50 Y HA 0.086 4.636 4.550 -0.000 0.000 0.291 50 Y C 1.150 176.833 175.900 -0.361 0.000 1.131 50 Y CA 1.157 59.160 58.100 -0.161 0.000 1.281 50 Y CB -0.262 38.147 38.460 -0.085 0.000 1.013 50 Y HN 0.327 nan 8.280 nan 0.000 0.554 51 Q N -0.211 119.287 119.800 -0.503 0.000 2.443 51 Q HA -0.184 4.156 4.340 -0.000 0.000 0.337 51 Q C -2.303 172.985 176.000 -1.187 0.000 1.401 51 Q CA 0.250 55.261 55.803 -1.320 0.000 0.943 51 Q CB -1.167 27.113 28.738 -0.764 0.000 1.177 51 Q HN 0.334 nan 8.270 nan 0.000 0.394 52 P HA 0.013 nan 4.420 nan 0.000 0.235 52 P C -0.925 176.268 177.300 -0.179 0.000 1.725 52 P CA 0.269 63.175 63.100 -0.324 0.000 0.894 52 P CB -0.687 30.943 31.700 -0.117 0.000 1.704 53 W N -0.686 120.555 121.300 -0.098 0.000 2.902 53 W HA 0.726 5.386 4.660 0.000 0.000 0.346 53 W C -1.265 175.051 176.519 -0.339 0.000 1.139 53 W CA -1.380 55.830 57.345 -0.225 0.000 1.139 53 W CB 0.307 29.589 29.460 -0.297 0.000 1.439 53 W HN -0.026 nan 8.180 nan 0.000 0.558 54 H N 0.328 119.266 119.070 -0.220 0.000 2.947 54 H HA 0.528 5.084 4.556 -0.000 0.000 0.354 54 H C -1.887 173.216 175.328 -0.376 0.000 1.085 54 H CA -1.145 54.703 56.048 -0.334 0.000 1.253 54 H CB 1.132 30.819 29.762 -0.125 0.000 1.757 54 H HN 0.288 nan 8.280 nan 0.000 0.523 55 F N 4.910 124.690 119.950 -0.282 0.000 2.388 55 F HA 0.289 4.816 4.527 0.000 0.000 0.358 55 F C -0.595 175.107 175.800 -0.163 0.000 1.122 55 F CA -0.998 56.889 58.000 -0.189 0.000 1.056 55 F CB 0.905 39.777 39.000 -0.214 0.000 1.155 55 F HN 0.296 nan 8.300 nan 0.000 0.461 56 L N 5.486 126.758 121.223 0.082 0.000 2.264 56 L HA 0.566 4.906 4.340 -0.000 0.000 0.287 56 L C -0.804 176.035 176.870 -0.052 0.000 1.039 56 L CA -0.500 54.348 54.840 0.014 0.000 0.829 56 L CB 0.671 42.701 42.059 -0.049 0.000 1.211 56 L HN 0.339 nan 8.230 nan 0.000 0.427 57 V N 6.027 125.925 119.914 -0.027 0.000 2.461 57 V HA 0.377 4.497 4.120 -0.000 0.000 0.275 57 V C -0.055 176.018 176.094 -0.035 0.000 1.047 57 V CA -0.449 61.828 62.300 -0.038 0.000 0.955 57 V CB 1.452 33.257 31.823 -0.029 0.000 0.988 57 V HN 0.493 nan 8.190 nan 0.000 0.471 58 V N 6.956 126.859 119.914 -0.019 0.000 2.409 58 V HA 0.488 4.608 4.120 -0.000 0.000 0.290 58 V C 0.549 176.692 176.094 0.081 0.000 1.017 58 V CA -0.490 61.831 62.300 0.035 0.000 0.841 58 V CB 1.240 33.062 31.823 -0.001 0.000 1.003 58 V HN 1.028 nan 8.190 nan 0.000 0.426 59 R N 2.232 122.760 120.500 0.046 0.000 2.612 59 R HA 0.397 4.737 4.340 -0.000 0.000 0.260 59 R C 0.160 176.473 176.300 0.022 0.000 0.943 59 R CA -0.511 55.595 56.100 0.010 0.000 1.036 59 R CB 0.656 30.932 30.300 -0.040 0.000 1.520 59 R HN 0.538 nan 8.270 nan 0.000 0.563 60 E N 1.747 121.971 120.200 0.040 0.000 2.374 60 E HA 0.032 4.382 4.350 -0.000 0.000 0.260 60 E C 0.141 176.771 176.600 0.051 0.000 1.101 60 E CA -0.437 55.986 56.400 0.039 0.000 0.907 60 E CB 0.892 30.617 29.700 0.042 0.000 1.014 60 E HN 0.088 nan 8.360 nan 0.000 0.427 61 E N 1.656 121.879 120.200 0.039 0.000 2.085 61 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 61 E C 1.726 178.354 176.600 0.047 0.000 0.994 61 E CA 1.150 57.575 56.400 0.041 0.000 0.801 61 E CB -0.044 29.674 29.700 0.029 0.000 0.743 61 E HN 0.619 nan 8.360 nan 0.000 0.453 62 E N -0.060 120.166 120.200 0.042 0.000 2.051 62 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 62 E C 2.082 178.712 176.600 0.051 0.000 0.991 62 E CA 1.305 57.725 56.400 0.035 0.000 0.799 62 E CB -0.265 29.451 29.700 0.026 0.000 0.748 62 E HN 0.239 nan 8.360 nan 0.000 0.449 63 G N 0.735 109.589 108.800 0.091 0.000 2.402 63 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.216 63 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.216 63 G C 1.658 176.657 174.900 0.166 0.000 1.162 63 G CA 0.627 45.829 45.100 0.171 0.000 0.777 63 G HN 0.173 nan 8.290 nan 0.000 0.539 64 R N 0.257 120.832 120.500 0.125 0.000 2.081 64 R HA -0.056 4.284 4.340 -0.000 0.000 0.235 64 R C 2.895 179.235 176.300 0.067 0.000 1.131 64 R CA 1.445 57.617 56.100 0.119 0.000 0.960 64 R CB -0.252 30.151 30.300 0.171 0.000 0.856 64 R HN 0.217 nan 8.270 nan 0.000 0.436 65 K N 0.475 120.912 120.400 0.060 0.000 2.097 65 K HA -0.070 4.250 4.320 -0.000 0.000 0.206 65 K C 2.054 178.667 176.600 0.022 0.000 1.049 65 K CA 1.280 57.590 56.287 0.039 0.000 0.933 65 K CB -0.312 32.205 32.500 0.029 0.000 0.717 65 K HN 0.343 nan 8.250 nan 0.000 0.442 66 R N -0.116 120.393 120.500 0.014 0.000 2.189 66 R HA 0.065 4.405 4.340 -0.000 0.000 0.218 66 R C 2.255 178.560 176.300 0.008 0.000 1.074 66 R CA 0.972 57.047 56.100 -0.042 0.000 0.991 66 R CB -0.283 29.924 30.300 -0.154 0.000 0.883 66 R HN 0.144 nan 8.270 nan 0.000 0.457 67 L N 0.221 121.507 121.223 0.104 0.000 2.209 67 L HA 0.134 4.474 4.340 -0.000 0.000 0.207 67 L C 2.120 179.022 176.870 0.054 0.000 1.094 67 L CA 1.300 56.213 54.840 0.123 0.000 0.790 67 L CB -0.425 41.616 42.059 -0.030 0.000 0.932 67 L HN 0.041 nan 8.230 nan 0.000 0.447 68 A N 0.718 123.571 122.820 0.055 0.000 1.927 68 A HA -0.149 4.171 4.320 -0.000 0.000 0.220 68 A C -0.087 177.514 177.584 0.028 0.000 1.185 68 A CA 2.087 54.190 52.037 0.110 0.000 0.639 68 A CB -2.118 16.933 19.000 0.085 0.000 0.820 68 A HN 0.467 nan 8.150 nan 0.000 0.451 69 P HA -0.028 nan 4.420 nan 0.000 0.228 69 P C 0.981 178.253 177.300 -0.046 0.000 1.151 69 P CA 0.652 63.739 63.100 -0.022 0.000 0.770 69 P CB -0.377 31.315 31.700 -0.014 0.000 0.786 70 C N -1.752 117.509 119.300 -0.065 0.000 2.456 70 C HA 0.125 4.585 4.460 -0.000 0.000 0.279 70 C C 1.469 176.352 174.990 -0.178 0.000 1.427 70 C CA 0.492 59.471 59.018 -0.065 0.000 1.778 70 C CB -1.309 26.430 27.740 -0.003 0.000 1.842 70 C HN 0.216 nan 8.230 nan 0.000 0.531 71 S N -0.336 115.154 115.700 -0.351 0.000 2.536 71 S HA 0.370 4.840 4.470 -0.000 0.000 0.298 71 S C 0.204 174.673 174.600 -0.217 0.000 1.083 71 S CA -0.331 57.605 58.200 -0.440 0.000 0.995 71 S CB 0.940 63.483 63.200 -1.095 0.000 1.058 71 S HN 0.308 nan 8.310 nan 0.000 0.488 72 Q N 1.935 121.649 119.800 -0.143 0.000 2.219 72 Q HA 0.227 4.567 4.340 -0.000 0.000 0.209 72 Q C -0.415 175.564 176.000 -0.035 0.000 0.854 72 Q CA 0.170 55.934 55.803 -0.064 0.000 0.960 72 Q CB 0.477 29.196 28.738 -0.032 0.000 1.116 72 Q HN 0.689 nan 8.270 nan 0.000 0.500 73 Q N 1.546 121.302 119.800 -0.074 0.000 2.295 73 Q HA 0.121 4.461 4.340 -0.000 0.000 0.259 73 Q C -1.659 174.319 176.000 -0.037 0.000 0.976 73 Q CA -1.628 54.170 55.803 -0.008 0.000 0.923 73 Q CB 1.013 29.758 28.738 0.011 0.000 1.185 73 Q HN -0.054 nan 8.270 nan 0.000 0.410 74 P HA -0.220 nan 4.420 nan 0.000 0.217 74 P C 0.890 178.279 177.300 0.147 0.000 1.148 74 P CA 1.256 64.421 63.100 0.108 0.000 0.828 74 P CB -0.080 31.706 31.700 0.143 0.000 0.783 75 W N -1.056 120.352 121.300 0.180 0.000 2.425 75 W HA -0.082 4.578 4.660 0.000 0.000 0.277 75 W C 1.676 178.357 176.519 0.269 0.000 1.231 75 W CA 0.027 57.488 57.345 0.193 0.000 1.248 75 W CB -1.788 27.770 29.460 0.163 0.000 1.117 75 W HN -0.078 nan 8.180 nan 0.000 0.568 76 F N 4.421 123.804 119.950 -0.946 0.000 2.091 76 F HA -0.159 4.367 4.527 -0.000 0.000 0.299 76 F C -0.456 175.222 175.800 -0.204 0.000 1.103 76 F CA 2.037 59.426 58.000 -1.019 0.000 1.228 76 F CB -1.624 36.848 39.000 -0.879 0.000 0.984 76 F HN -0.282 nan 8.300 nan 0.000 0.477 77 P HA 0.024 nan 4.420 nan 0.000 0.239 77 P C 1.245 178.586 177.300 0.069 0.000 1.184 77 P CA 1.403 64.549 63.100 0.076 0.000 0.760 77 P CB -0.497 31.274 31.700 0.119 0.000 0.884 78 G N -0.247 108.615 108.800 0.103 0.000 2.880 78 G HA2 0.230 4.190 3.960 -0.000 0.000 0.209 78 G HA3 0.230 4.190 3.960 -0.000 0.000 0.209 78 G C 0.606 175.548 174.900 0.070 0.000 1.157 78 G CA 0.124 45.320 45.100 0.160 0.000 0.779 78 G HN 0.422 nan 8.290 nan 0.000 0.539 79 A N 1.025 123.726 122.820 -0.198 0.000 2.409 79 A HA 0.588 4.908 4.320 -0.000 0.000 0.267 79 A C -0.860 176.230 177.584 -0.823 0.000 1.127 79 A CA -1.110 50.440 52.037 -0.812 0.000 0.795 79 A CB 1.171 19.579 19.000 -0.986 0.000 1.061 79 A HN 0.060 nan 8.150 nan 0.000 0.502 80 P HA -0.004 nan 4.420 nan 0.000 0.217 80 P C -0.036 176.972 177.300 -0.487 0.000 1.150 80 P CA 1.211 64.037 63.100 -0.457 0.000 0.832 80 P CB 0.121 31.624 31.700 -0.329 0.000 0.787 81 I N -2.055 118.111 120.570 -0.674 0.000 2.582 81 I HA 0.294 4.464 4.170 -0.000 0.000 0.292 81 I C -0.938 174.758 176.117 -0.701 0.000 1.066 81 I CA -1.106 59.890 61.300 -0.507 0.000 1.053 81 I CB 2.192 39.999 38.000 -0.321 0.000 1.241 81 I HN -0.238 nan 8.210 nan 0.000 0.421 82 Y N 5.618 125.783 120.300 -0.226 0.000 2.376 82 Y HA 0.579 5.129 4.550 -0.000 0.000 0.340 82 Y C -0.180 175.606 175.900 -0.189 0.000 0.965 82 Y CA -0.751 57.216 58.100 -0.221 0.000 1.078 82 Y CB 1.766 40.085 38.460 -0.235 0.000 1.193 82 Y HN 0.291 nan 8.280 nan 0.000 0.452 83 I N 5.185 125.730 120.570 -0.041 0.000 2.359 83 I HA 0.330 4.500 4.170 -0.000 0.000 0.284 83 I C -0.636 175.439 176.117 -0.071 0.000 1.018 83 I CA -0.399 60.852 61.300 -0.081 0.000 1.173 83 I CB 0.710 38.617 38.000 -0.156 0.000 1.326 83 I HN 0.486 nan 8.210 nan 0.000 0.462 84 I N 5.838 126.362 120.570 -0.077 0.000 2.322 84 I HA 0.147 4.317 4.170 -0.000 0.000 0.292 84 I C 0.226 176.354 176.117 0.019 0.000 1.060 84 I CA 0.011 61.254 61.300 -0.095 0.000 1.309 84 I CB 0.599 38.475 38.000 -0.206 0.000 1.415 84 I HN 0.491 nan 8.210 nan 0.000 0.492 85 T N 7.907 122.496 114.554 0.059 0.000 2.728 85 T HA 0.452 4.802 4.350 -0.000 0.000 0.296 85 T C 0.090 174.871 174.700 0.134 0.000 0.940 85 T CA -0.424 61.767 62.100 0.153 0.000 1.013 85 T CB 0.358 69.312 68.868 0.143 0.000 0.912 85 T HN 0.292 nan 8.240 nan 0.000 0.484 86 L N 2.858 124.149 121.223 0.114 0.000 2.307 86 L HA 0.667 5.007 4.340 -0.000 0.000 0.282 86 L C 0.952 177.872 176.870 0.084 0.000 1.051 86 L CA -0.880 54.016 54.840 0.093 0.000 0.804 86 L CB 1.091 43.195 42.059 0.076 0.000 1.197 86 L HN 0.660 nan 8.230 nan 0.000 0.431 87 G N 0.580 109.401 108.800 0.035 0.000 2.372 87 G HA2 0.317 4.277 3.960 -0.000 0.000 0.323 87 G HA3 0.317 4.277 3.960 -0.000 0.000 0.323 87 G C -1.281 173.517 174.900 -0.169 0.000 1.152 87 G CA -0.235 44.842 45.100 -0.038 0.000 0.906 87 G HN 0.544 nan 8.290 nan 0.000 0.460 88 D N 0.800 121.126 120.400 -0.124 0.000 2.412 88 D HA 0.144 4.784 4.640 -0.000 0.000 0.224 88 D C 0.817 177.075 176.300 -0.071 0.000 1.093 88 D CA -0.492 53.474 54.000 -0.057 0.000 0.850 88 D CB 0.471 41.279 40.800 0.014 0.000 1.046 88 D HN 0.455 nan 8.370 nan 0.000 0.507 89 H N 2.303 121.437 119.070 0.106 0.000 2.563 89 H HA 0.004 4.560 4.556 -0.000 0.000 0.272 89 H C 0.818 176.172 175.328 0.043 0.000 1.005 89 H CA 0.664 56.756 56.048 0.074 0.000 1.171 89 H CB 0.633 30.438 29.762 0.071 0.000 1.351 89 H HN 0.582 nan 8.280 nan 0.000 0.602 90 Q N -0.229 119.652 119.800 0.136 0.000 2.396 90 Q HA 0.111 4.451 4.340 -0.000 0.000 0.209 90 Q C 1.712 177.673 176.000 -0.065 0.000 0.906 90 Q CA 0.087 55.888 55.803 -0.004 0.000 0.927 90 Q CB 0.705 29.368 28.738 -0.125 0.000 1.069 90 Q HN 0.316 nan 8.270 nan 0.000 0.523 91 R N -0.205 120.263 120.500 -0.052 0.000 2.307 91 R HA 0.305 4.645 4.340 -0.000 0.000 0.200 91 R C 0.262 176.517 176.300 -0.074 0.000 0.893 91 R CA 0.061 56.083 56.100 -0.130 0.000 1.042 91 R CB 0.742 30.968 30.300 -0.124 0.000 1.059 91 R HN -0.048 nan 8.270 nan 0.000 0.530 92 A N 1.276 124.115 122.820 0.031 0.000 2.401 92 A HA 0.088 4.408 4.320 -0.000 0.000 0.259 92 A C -0.761 176.986 177.584 0.273 0.000 1.103 92 A CA -0.456 51.678 52.037 0.163 0.000 0.789 92 A CB 0.031 19.096 19.000 0.107 0.000 1.035 92 A HN 0.350 nan 8.150 nan 0.000 0.491 93 W N 3.373 124.842 121.300 0.281 0.000 2.314 93 W HA 0.205 4.865 4.660 -0.000 0.000 0.339 93 W C -0.160 176.446 176.519 0.144 0.000 1.293 93 W CA 0.301 57.802 57.345 0.260 0.000 1.288 93 W CB 0.587 30.183 29.460 0.227 0.000 1.186 93 W HN 0.460 nan 8.180 nan 0.000 0.566 94 K N 6.507 126.543 120.400 -0.607 0.000 2.172 94 K HA 0.397 4.717 4.320 -0.000 0.000 0.276 94 K C -0.603 175.326 176.600 -1.118 0.000 1.013 94 K CA -0.839 55.081 56.287 -0.611 0.000 0.913 94 K CB 1.645 33.935 32.500 -0.350 0.000 1.055 94 K HN 0.633 nan 8.250 nan 0.000 0.461 95 R N 0.311 120.392 120.500 -0.698 0.000 2.564 95 R HA 0.414 4.754 4.340 -0.000 0.000 0.284 95 R C 0.263 176.412 176.300 -0.251 0.000 1.031 95 R CA 0.264 56.023 56.100 -0.568 0.000 0.904 95 R CB 1.229 31.208 30.300 -0.535 0.000 1.199 95 R HN 0.768 nan 8.270 nan 0.000 0.443 96 G N 2.421 111.118 108.800 -0.172 0.000 2.583 96 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.292 96 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.292 96 G C 0.416 175.259 174.900 -0.096 0.000 1.203 96 G CA 0.386 45.429 45.100 -0.096 0.000 0.987 96 G HN 0.926 nan 8.290 nan 0.000 0.554 97 A N 0.550 123.329 122.820 -0.069 0.000 2.423 97 A HA 0.710 5.030 4.320 -0.000 0.000 0.246 97 A C 1.236 178.785 177.584 -0.059 0.000 1.278 97 A CA 1.365 53.365 52.037 -0.061 0.000 0.903 97 A CB -0.419 18.555 19.000 -0.043 0.000 0.997 97 A HN 2.086 nan 8.150 nan 0.000 0.510 98 G N -0.400 108.360 108.800 -0.067 0.000 3.257 98 G HA2 0.590 4.550 3.960 -0.000 0.000 0.205 98 G HA3 0.590 4.550 3.960 -0.000 0.000 0.205 98 G C -1.186 173.679 174.900 -0.059 0.000 1.234 98 G CA 0.170 45.247 45.100 -0.038 0.000 0.918 98 G HN 0.384 nan 8.290 nan 0.000 0.602 99 D N -3.325 117.077 120.400 0.003 0.000 2.677 99 D HA 0.344 4.984 4.640 -0.000 0.000 0.298 99 D C 0.365 176.726 176.300 0.102 0.000 1.250 99 D CA 0.158 54.168 54.000 0.017 0.000 0.888 99 D CB 0.814 41.660 40.800 0.076 0.000 1.397 99 D HN 0.499 nan 8.370 nan 0.000 0.461 100 S N -0.798 115.006 115.700 0.174 0.000 2.710 100 S HA 0.111 4.581 4.470 -0.000 0.000 0.224 100 S C 1.511 176.225 174.600 0.189 0.000 0.948 100 S CA -0.081 58.260 58.200 0.236 0.000 0.949 100 S CB -0.574 62.847 63.200 0.368 0.000 0.778 100 S HN 0.341 nan 8.310 nan 0.000 0.498 101 V N 2.334 122.331 119.914 0.138 0.000 2.252 101 V HA -0.228 3.892 4.120 -0.000 0.000 0.249 101 V C 2.369 178.554 176.094 0.151 0.000 1.056 101 V CA 2.449 64.800 62.300 0.085 0.000 1.022 101 V CB -0.709 31.060 31.823 -0.091 0.000 0.641 101 V HN 0.454 nan 8.190 nan 0.000 0.445 102 D N -0.396 120.103 120.400 0.165 0.000 2.117 102 D HA -0.096 4.544 4.640 -0.000 0.000 0.198 102 D C 2.012 178.439 176.300 0.213 0.000 0.982 102 D CA 1.202 55.315 54.000 0.188 0.000 0.828 102 D CB -0.221 40.676 40.800 0.162 0.000 0.967 102 D HN 0.412 nan 8.370 nan 0.000 0.464 103 I N 0.975 121.665 120.570 0.199 0.000 2.113 103 I HA -0.253 3.917 4.170 -0.000 0.000 0.238 103 I C 1.881 178.147 176.117 0.249 0.000 1.070 103 I CA 1.223 62.647 61.300 0.207 0.000 1.332 103 I CB -0.162 37.954 38.000 0.193 0.000 1.044 103 I HN -0.079 nan 8.210 nan 0.000 0.402 104 D N 0.373 120.935 120.400 0.270 0.000 2.117 104 D HA -0.154 4.486 4.640 -0.000 0.000 0.198 104 D C 2.313 178.915 176.300 0.502 0.000 0.982 104 D CA 2.161 56.384 54.000 0.371 0.000 0.828 104 D CB -0.472 40.503 40.800 0.292 0.000 0.967 104 D HN 0.430 nan 8.370 nan 0.000 0.464 105 T N -1.444 113.358 114.554 0.413 0.000 2.833 105 T HA -0.087 4.263 4.350 -0.000 0.000 0.269 105 T C 2.129 176.977 174.700 0.246 0.000 1.054 105 T CA 1.417 63.733 62.100 0.361 0.000 1.135 105 T CB -0.334 68.702 68.868 0.280 0.000 0.869 105 T HN -0.108 nan 8.240 nan 0.000 0.466 106 S N 1.295 117.187 115.700 0.319 0.000 2.402 106 S HA 0.149 4.619 4.470 -0.000 0.000 0.229 106 S C 1.922 176.735 174.600 0.355 0.000 1.021 106 S CA 0.893 59.359 58.200 0.444 0.000 0.974 106 S CB -0.454 63.031 63.200 0.474 0.000 0.800 106 S HN 0.534 nan 8.310 nan 0.000 0.484 107 I N 1.678 122.395 120.570 0.244 0.000 2.202 107 I HA -0.094 4.076 4.170 -0.000 0.000 0.242 107 I C 1.677 177.790 176.117 -0.006 0.000 1.091 107 I CA 0.392 61.788 61.300 0.160 0.000 1.368 107 I CB -0.664 37.406 38.000 0.117 0.000 1.058 107 I HN 0.200 nan 8.210 nan 0.000 0.410 115 E N 1.921 122.208 120.200 0.145 0.000 2.051 115 E HA -0.120 4.230 4.350 -0.000 0.000 0.192 115 E C 2.012 178.650 176.600 0.064 0.000 0.991 115 E CA 2.068 58.516 56.400 0.080 0.000 0.799 115 E CB 0.012 29.709 29.700 -0.005 0.000 0.748 115 E HN 0.429 nan 8.360 nan 0.000 0.449 116 A N -0.034 122.807 122.820 0.035 0.000 1.883 116 A HA -0.266 4.054 4.320 -0.000 0.000 0.217 116 A C 2.204 179.821 177.584 0.055 0.000 1.186 116 A CA 2.148 54.186 52.037 0.001 0.000 0.624 116 A CB -1.155 17.829 19.000 -0.027 0.000 0.822 116 A HN 0.553 nan 8.150 nan 0.000 0.444 117 H N 1.062 120.136 119.070 0.007 0.000 2.352 117 H HA -0.126 4.430 4.556 -0.000 0.000 0.299 117 H C 2.404 177.782 175.328 0.084 0.000 1.097 117 H CA 2.339 58.379 56.048 -0.013 0.000 1.311 117 H CB -0.321 29.358 29.762 -0.138 0.000 1.377 117 H HN 0.531 nan 8.280 nan 0.000 0.504 118 S N -0.386 115.397 115.700 0.139 0.000 2.442 118 S HA -0.087 4.383 4.470 -0.000 0.000 0.236 118 S C 1.738 176.338 174.600 -0.000 0.000 1.007 118 S CA 1.213 59.499 58.200 0.144 0.000 0.965 118 S CB -0.404 62.899 63.200 0.171 0.000 0.773 118 S HN 0.465 nan 8.310 nan 0.000 0.504 119 L N 0.975 122.190 121.223 -0.013 0.000 2.653 119 L HA 0.395 4.735 4.340 -0.000 0.000 0.231 119 L C 1.592 178.449 176.870 -0.022 0.000 1.153 119 L CA 0.157 54.983 54.840 -0.024 0.000 0.933 119 L CB -0.428 41.608 42.059 -0.037 0.000 1.175 119 L HN 0.542 nan 8.230 nan 0.000 0.473 120 G N 0.722 109.499 108.800 -0.037 0.000 2.160 120 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.251 120 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.251 120 G C 0.090 174.993 174.900 0.005 0.000 1.008 120 G CA 0.101 45.206 45.100 0.008 0.000 0.724 120 G HN 0.271 nan 8.290 nan 0.000 0.514 121 L N -0.086 121.086 121.223 -0.085 0.000 2.375 121 L HA 0.748 5.088 4.340 -0.000 0.000 0.268 121 L C 1.171 178.047 176.870 0.010 0.000 1.058 121 L CA -0.458 54.287 54.840 -0.158 0.000 0.803 121 L CB 1.474 43.381 42.059 -0.254 0.000 1.212 121 L HN 0.178 nan 8.230 nan 0.000 0.451 122 G N -0.333 108.505 108.800 0.063 0.000 2.410 122 G HA2 0.605 4.565 3.960 -0.000 0.000 0.330 122 G HA3 0.605 4.565 3.960 -0.000 0.000 0.330 122 G C -0.901 174.123 174.900 0.205 0.000 1.142 122 G CA -0.383 44.785 45.100 0.114 0.000 0.902 122 G HN 0.904 nan 8.290 nan 0.000 0.491 123 C N -1.218 118.168 119.300 0.143 0.000 3.288 123 C HA 0.923 5.383 4.460 -0.000 0.000 0.318 123 C C -0.332 174.737 174.990 0.133 0.000 1.356 123 C CA -0.833 58.293 59.018 0.180 0.000 1.359 123 C CB 1.356 29.147 27.740 0.086 0.000 1.688 123 C HN 0.805 nan 8.230 nan 0.000 0.467 124 T N 1.689 116.361 114.554 0.198 0.000 2.881 124 T HA 0.461 4.811 4.350 -0.000 0.000 0.290 124 T C -1.030 173.887 174.700 0.362 0.000 1.000 124 T CA 0.069 62.288 62.100 0.199 0.000 0.978 124 T CB 1.133 70.001 68.868 -0.001 0.000 0.997 124 T HN 0.801 nan 8.240 nan 0.000 0.443 125 W N 4.801 126.192 121.300 0.150 0.000 2.303 125 W HA 0.489 5.149 4.660 -0.000 0.000 0.318 125 W C -1.358 175.322 176.519 0.268 0.000 1.362 125 W CA -0.666 56.788 57.345 0.181 0.000 1.234 125 W CB 0.221 29.754 29.460 0.121 0.000 1.248 125 W HN 0.319 nan 8.180 nan 0.000 0.546 126 V N 7.879 128.213 119.914 0.700 0.000 2.444 126 V HA 0.195 4.315 4.120 -0.000 0.000 0.294 126 V C 0.179 176.687 176.094 0.688 0.000 1.022 126 V CA -0.503 62.188 62.300 0.652 0.000 0.850 126 V CB 1.152 33.347 31.823 0.621 0.000 0.992 126 V HN 0.733 nan 8.190 nan 0.000 0.426 127 C N 2.894 122.541 119.300 0.578 0.000 3.403 127 C HA 0.413 4.873 4.460 -0.000 0.000 0.317 127 C C 1.509 176.633 174.990 0.224 0.000 1.346 127 C CA 0.110 59.401 59.018 0.455 0.000 1.743 127 C CB 0.040 27.959 27.740 0.298 0.000 2.308 127 C HN 0.880 nan 8.230 nan 0.000 0.675 128 A N 1.904 124.882 122.820 0.262 0.000 2.922 128 A HA 0.597 4.917 4.320 -0.000 0.000 0.298 128 A C -0.311 177.352 177.584 0.130 0.000 1.588 128 A CA 0.155 52.261 52.037 0.116 0.000 1.288 128 A CB -0.981 18.090 19.000 0.117 0.000 1.130 128 A HN 0.608 nan 8.150 nan 0.000 0.557 129 F N -0.872 119.038 119.950 -0.067 0.000 2.668 129 F HA 0.547 5.074 4.527 -0.000 0.000 0.309 129 F C -0.882 174.874 175.800 -0.074 0.000 1.117 129 F CA -1.714 56.200 58.000 -0.144 0.000 0.951 129 F CB 1.063 39.937 39.000 -0.211 0.000 1.323 129 F HN 0.116 nan 8.300 nan 0.000 0.451 130 D N 2.044 122.471 120.400 0.045 0.000 2.402 130 D HA 0.147 4.787 4.640 -0.000 0.000 0.235 130 D C 0.590 176.920 176.300 0.050 0.000 1.226 130 D CA 0.439 54.428 54.000 -0.017 0.000 0.918 130 D CB 1.209 42.017 40.800 0.013 0.000 1.043 130 D HN 0.763 nan 8.370 nan 0.000 0.506 131 Q N 2.341 122.061 119.800 -0.132 0.000 2.084 131 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 131 Q C 1.949 178.001 176.000 0.087 0.000 0.978 131 Q CA 1.603 57.396 55.803 -0.018 0.000 0.844 131 Q CB 0.054 28.698 28.738 -0.157 0.000 0.898 131 Q HN 0.617 nan 8.270 nan 0.000 0.426 132 A N 0.758 123.596 122.820 0.030 0.000 1.933 132 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 132 A C 2.022 179.640 177.584 0.058 0.000 1.175 132 A CA 1.074 53.135 52.037 0.039 0.000 0.628 132 A CB -0.531 18.476 19.000 0.011 0.000 0.814 132 A HN 0.341 nan 8.150 nan 0.000 0.444 133 L N -0.349 120.911 121.223 0.062 0.000 2.027 133 L HA -0.150 4.190 4.340 -0.000 0.000 0.206 133 L C 2.559 179.495 176.870 0.109 0.000 1.074 133 L CA 2.161 57.038 54.840 0.062 0.000 0.745 133 L CB -1.142 40.945 42.059 0.046 0.000 0.898 133 L HN 0.516 nan 8.230 nan 0.000 0.433 134 C N -0.954 118.461 119.300 0.193 0.000 2.398 134 C HA -0.218 4.242 4.460 -0.000 0.000 0.276 134 C C 3.028 178.192 174.990 0.290 0.000 1.222 134 C CA 1.612 60.807 59.018 0.295 0.000 1.746 134 C CB -1.105 26.846 27.740 0.351 0.000 2.039 134 C HN 0.709 nan 8.230 nan 0.000 0.470 135 S N -0.003 115.813 115.700 0.194 0.000 2.368 135 S HA -0.189 4.281 4.470 -0.000 0.000 0.225 135 S C 1.712 176.372 174.600 0.100 0.000 1.030 135 S CA 1.826 60.111 58.200 0.142 0.000 0.999 135 S CB -0.475 62.780 63.200 0.093 0.000 0.844 135 S HN 0.787 nan 8.310 nan 0.000 0.459 136 E N 1.460 121.699 120.200 0.065 0.000 2.051 136 E HA -0.058 4.292 4.350 -0.000 0.000 0.192 136 E C 1.784 178.368 176.600 -0.027 0.000 0.991 136 E CA 1.149 57.559 56.400 0.017 0.000 0.799 136 E CB -0.381 29.322 29.700 0.005 0.000 0.748 136 E HN 0.533 nan 8.360 nan 0.000 0.449 137 I N -0.651 119.882 120.570 -0.061 0.000 2.252 137 I HA -0.189 3.981 4.170 -0.000 0.000 0.245 137 I C 1.030 176.888 176.117 -0.433 0.000 1.102 137 I CA 0.881 62.012 61.300 -0.282 0.000 1.385 137 I CB -0.077 37.675 38.000 -0.414 0.000 1.064 137 I HN 0.066 nan 8.210 nan 0.000 0.414 138 F N 0.530 120.483 119.950 0.005 0.000 2.645 138 F HA 0.128 4.655 4.527 -0.000 0.000 0.300 138 F C 0.273 176.074 175.800 0.002 0.000 1.115 138 F CA -0.374 57.629 58.000 0.005 0.000 1.355 138 F CB -0.377 38.629 39.000 0.010 0.000 1.026 138 F HN -0.001 nan 8.300 nan 0.000 0.536 139 D N 1.341 121.791 120.400 0.084 0.000 2.708 139 D HA -0.226 4.414 4.640 -0.000 0.000 0.236 139 D C 0.021 176.354 176.300 0.055 0.000 1.146 139 D CA 0.640 54.671 54.000 0.051 0.000 0.662 139 D CB -1.280 39.540 40.800 0.032 0.000 1.059 139 D HN 0.290 nan 8.370 nan 0.000 0.428 140 I N 0.656 121.267 120.570 0.069 0.000 2.471 140 I HA 0.129 4.299 4.170 -0.000 0.000 0.286 140 I C -1.576 174.523 176.117 -0.031 0.000 1.079 140 I CA -1.599 59.715 61.300 0.025 0.000 1.398 140 I CB 0.362 38.394 38.000 0.054 0.000 1.403 140 I HN -0.276 nan 8.210 nan 0.000 0.530 141 P HA -0.018 nan 4.420 nan 0.000 0.267 141 P C 0.707 177.916 177.300 -0.152 0.000 1.200 141 P CA -0.077 62.941 63.100 -0.137 0.000 0.772 141 P CB 0.538 32.068 31.700 -0.282 0.000 0.855 142 S N 0.608 116.288 115.700 -0.034 0.000 2.474 142 S HA -0.126 4.344 4.470 -0.000 0.000 0.235 142 S C 1.064 175.693 174.600 0.048 0.000 0.997 142 S CA 0.422 58.630 58.200 0.012 0.000 0.949 142 S CB -1.093 62.132 63.200 0.040 0.000 0.766 142 S HN 0.663 nan 8.310 nan 0.000 0.517 146 P HA 0.276 nan 4.420 nan 0.000 0.274 146 P C 0.542 178.051 177.300 0.348 0.000 1.291 146 P CA -0.121 63.133 63.100 0.257 0.000 0.815 146 P CB 0.880 32.780 31.700 0.334 0.000 0.897 147 V N 2.294 122.385 119.914 0.296 0.000 2.500 147 V HA 0.026 4.146 4.120 -0.000 0.000 0.243 147 V C 1.048 177.395 176.094 0.421 0.000 1.039 147 V CA 1.457 63.929 62.300 0.287 0.000 1.053 147 V CB -0.221 31.742 31.823 0.234 0.000 0.695 147 V HN 0.509 nan 8.190 nan 0.000 0.463 148 S N -1.160 114.784 115.700 0.407 0.000 2.556 148 S HA 0.719 5.189 4.470 -0.000 0.000 0.271 148 S C -0.949 173.724 174.600 0.122 0.000 1.135 148 S CA -0.382 58.044 58.200 0.376 0.000 0.858 148 S CB 2.626 65.952 63.200 0.211 0.000 1.114 148 S HN 0.160 nan 8.310 nan 0.000 0.468 149 I N 2.091 122.699 120.570 0.062 0.000 2.466 149 I HA 0.389 4.559 4.170 -0.000 0.000 0.289 149 I C -1.300 174.812 176.117 -0.009 0.000 1.026 149 I CA -0.791 60.481 61.300 -0.047 0.000 1.078 149 I CB 1.730 39.668 38.000 -0.104 0.000 1.249 149 I HN 0.361 nan 8.210 nan 0.000 0.429 150 L N 6.611 127.780 121.223 -0.089 0.000 2.261 150 L HA 0.621 4.961 4.340 -0.000 0.000 0.289 150 L C 0.158 177.019 176.870 -0.015 0.000 1.059 150 L CA -0.019 54.773 54.840 -0.079 0.000 0.816 150 L CB 0.861 42.805 42.059 -0.192 0.000 1.191 150 L HN 0.692 nan 8.230 nan 0.000 0.431 151 A N 6.662 129.536 122.820 0.090 0.000 2.260 151 A HA 0.701 5.021 4.320 -0.000 0.000 0.308 151 A C -0.866 176.658 177.584 -0.100 0.000 1.254 151 A CA -0.448 51.562 52.037 -0.047 0.000 0.874 151 A CB 0.186 19.316 19.000 0.217 0.000 1.153 151 A HN 0.821 nan 8.150 nan 0.000 0.527 152 L N 0.485 121.465 121.223 -0.405 0.000 2.469 152 L HA 1.083 5.423 4.340 -0.000 0.000 0.256 152 L C -0.080 176.426 176.870 -0.607 0.000 1.006 152 L CA 0.014 54.661 54.840 -0.323 0.000 0.832 152 L CB 1.743 43.683 42.059 -0.197 0.000 1.421 152 L HN 1.331 nan 8.230 nan 0.000 0.410 153 G N -0.791 107.816 108.800 -0.321 0.000 2.317 153 G HA2 0.301 4.261 3.960 -0.000 0.000 0.293 153 G HA3 0.301 4.261 3.960 -0.000 0.000 0.293 153 G C -2.179 172.730 174.900 0.015 0.000 1.287 153 G CA -0.846 44.099 45.100 -0.259 0.000 0.850 153 G HN 0.592 nan 8.290 nan 0.000 0.515 154 Y N 1.291 121.692 120.300 0.169 0.000 2.436 154 Y HA 0.452 5.002 4.550 -0.000 0.000 0.336 154 Y C 1.433 177.476 175.900 0.240 0.000 1.049 154 Y CA 0.898 59.096 58.100 0.164 0.000 1.294 154 Y CB 1.126 39.634 38.460 0.080 0.000 1.179 154 Y HN 0.712 nan 8.280 nan 0.000 0.520 155 G N 2.376 111.329 108.800 0.255 0.000 2.544 155 G HA2 0.003 3.963 3.960 -0.000 0.000 0.242 155 G HA3 0.003 3.963 3.960 -0.000 0.000 0.242 155 G C -0.610 174.311 174.900 0.035 0.000 1.247 155 G CA -0.584 44.532 45.100 0.027 0.000 0.840 155 G HN 0.603 nan 8.290 nan 0.000 0.578 156 D N 1.775 122.140 120.400 -0.058 0.000 2.338 156 D HA 0.150 4.790 4.640 -0.000 0.000 0.255 156 D C -0.893 175.389 176.300 -0.031 0.000 1.237 156 D CA -2.030 51.956 54.000 -0.023 0.000 0.883 156 D CB 1.604 42.381 40.800 -0.038 0.000 1.087 156 D HN 0.082 nan 8.370 nan 0.000 0.485 157 P HA -0.075 nan 4.420 nan 0.000 0.234 157 P C 0.913 178.203 177.300 -0.016 0.000 1.167 157 P CA 0.723 63.817 63.100 -0.009 0.000 0.763 157 P CB -0.022 31.680 31.700 0.002 0.000 0.835 158 T N -3.674 110.869 114.554 -0.017 0.000 3.107 158 T HA 0.156 4.506 4.350 -0.000 0.000 0.249 158 T C 0.569 175.254 174.700 -0.024 0.000 1.096 158 T CA -0.136 61.955 62.100 -0.016 0.000 1.012 158 T CB -0.507 68.356 68.868 -0.009 0.000 0.977 158 T HN -0.184 nan 8.240 nan 0.000 0.527 159 V N 3.757 123.647 119.914 -0.040 0.000 2.334 159 V HA 0.441 4.561 4.120 -0.000 0.000 0.281 159 V C -2.116 173.942 176.094 -0.060 0.000 1.016 159 V CA -1.919 60.350 62.300 -0.052 0.000 0.832 159 V CB 1.114 32.891 31.823 -0.077 0.000 0.999 159 V HN 0.304 nan 8.190 nan 0.000 0.439 160 P HA 0.402 nan 4.420 nan 0.000 0.275 160 P C -2.609 174.655 177.300 -0.061 0.000 1.266 160 P CA -1.428 61.645 63.100 -0.045 0.000 0.793 160 P CB -0.349 31.333 31.700 -0.030 0.000 1.074 161 P HA 0.137 nan 4.420 nan 0.000 0.268 161 P C 0.944 178.209 177.300 -0.059 0.000 1.208 161 P CA -0.165 62.898 63.100 -0.062 0.000 0.777 161 P CB 0.504 32.184 31.700 -0.032 0.000 0.875 162 R N 1.331 121.784 120.500 -0.078 0.000 2.096 162 R HA -0.111 4.229 4.340 -0.000 0.000 0.235 162 R C 0.725 176.999 176.300 -0.045 0.000 1.127 162 R CA 1.437 57.494 56.100 -0.072 0.000 0.968 162 R CB 0.180 30.421 30.300 -0.097 0.000 0.861 162 R HN 0.652 nan 8.270 nan 0.000 0.440 163 E N -1.125 119.052 120.200 -0.038 0.000 2.449 163 E HA 0.330 4.680 4.350 -0.000 0.000 0.278 163 E C -1.614 174.983 176.600 -0.005 0.000 0.992 163 E CA -0.665 55.721 56.400 -0.024 0.000 0.807 163 E CB 0.785 30.465 29.700 -0.034 0.000 1.350 163 E HN 0.080 nan 8.360 nan 0.000 0.462 164 A N 1.056 123.879 122.820 0.005 0.000 2.498 164 A HA 0.273 4.593 4.320 -0.000 0.000 0.239 164 A C -0.180 177.439 177.584 0.058 0.000 1.068 164 A CA -0.377 51.684 52.037 0.039 0.000 0.766 164 A CB -0.426 18.593 19.000 0.032 0.000 1.003 164 A HN 0.515 nan 8.150 nan 0.000 0.497 165 F N 3.932 123.858 119.950 -0.040 0.000 2.623 165 F HA 0.198 4.725 4.527 -0.000 0.000 0.383 165 F C 0.639 176.417 175.800 -0.037 0.000 1.077 165 F CA 0.917 58.891 58.000 -0.043 0.000 1.268 165 F CB 0.364 39.339 39.000 -0.042 0.000 1.053 165 F HN 0.720 nan 8.300 nan 0.000 0.571 166 N N 6.064 124.351 118.700 -0.689 0.000 2.371 166 N HA 0.479 5.219 4.740 -0.000 0.000 0.280 166 N C -1.684 173.443 175.510 -0.640 0.000 1.084 166 N CA -1.027 51.727 53.050 -0.493 0.000 0.892 166 N CB 1.970 40.323 38.487 -0.223 0.000 1.653 166 N HN 0.502 nan 8.380 nan 0.000 0.480 167 R N 0.937 121.185 120.500 -0.420 0.000 2.739 167 R HA 0.400 4.740 4.340 -0.000 0.000 0.271 167 R C -0.299 175.922 176.300 -0.132 0.000 1.010 167 R CA -0.696 55.233 56.100 -0.285 0.000 0.897 167 R CB 1.860 32.015 30.300 -0.242 0.000 1.236 167 R HN 0.633 nan 8.270 nan 0.000 0.466 168 K N 0.849 121.189 120.400 -0.099 0.000 2.397 168 K HA 0.044 4.364 4.320 -0.000 0.000 0.265 168 K C 0.551 177.135 176.600 -0.027 0.000 0.982 168 K CA 0.364 56.617 56.287 -0.056 0.000 0.931 168 K CB 0.255 32.724 32.500 -0.052 0.000 0.943 168 K HN 0.679 nan 8.250 nan 0.000 0.501 169 T N -0.986 113.561 114.554 -0.011 0.000 2.860 169 T HA 0.041 4.391 4.350 -0.000 0.000 0.299 169 T C 1.279 175.986 174.700 0.012 0.000 1.045 169 T CA -0.614 61.492 62.100 0.008 0.000 1.071 169 T CB 0.566 69.441 68.868 0.012 0.000 0.985 169 T HN 0.491 nan 8.240 nan 0.000 0.537 170 I N 0.952 121.539 120.570 0.028 0.000 2.361 170 I HA -0.047 4.123 4.170 -0.000 0.000 0.251 170 I C 2.203 178.343 176.117 0.037 0.000 1.133 170 I CA 1.477 62.798 61.300 0.034 0.000 1.413 170 I CB -0.527 37.505 38.000 0.055 0.000 1.073 170 I HN 0.773 nan 8.210 nan 0.000 0.424 171 E N 0.110 120.336 120.200 0.042 0.000 2.153 171 E HA -0.263 4.087 4.350 -0.000 0.000 0.194 171 E C 2.083 178.698 176.600 0.024 0.000 0.988 171 E CA 1.332 57.760 56.400 0.047 0.000 0.811 171 E CB -0.253 29.473 29.700 0.042 0.000 0.746 171 E HN 0.614 nan 8.360 nan 0.000 0.466 172 E N 0.161 120.367 120.200 0.009 0.000 2.107 172 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 172 E C 1.670 178.259 176.600 -0.018 0.000 0.982 172 E CA 1.334 57.731 56.400 -0.005 0.000 0.809 172 E CB 0.287 29.980 29.700 -0.012 0.000 0.756 172 E HN 0.267 nan 8.360 nan 0.000 0.459 173 V N -1.467 118.433 119.914 -0.023 0.000 3.650 173 V HA 0.252 4.372 4.120 -0.000 0.000 0.271 173 V C 0.448 176.503 176.094 -0.066 0.000 1.281 173 V CA -0.407 61.869 62.300 -0.041 0.000 1.120 173 V CB 0.719 32.517 31.823 -0.041 0.000 0.856 173 V HN -0.075 nan 8.190 nan 0.000 0.443 174 V N 1.080 120.950 119.914 -0.074 0.000 2.495 174 V HA 0.660 4.780 4.120 -0.000 0.000 0.298 174 V C -0.132 175.860 176.094 -0.170 0.000 1.031 174 V CA -0.059 62.141 62.300 -0.168 0.000 0.871 174 V CB 1.658 33.362 31.823 -0.198 0.000 0.988 174 V HN 0.410 nan 8.190 nan 0.000 0.432 175 S N 3.761 119.312 115.700 -0.248 0.000 2.513 175 S HA 0.767 5.237 4.470 -0.000 0.000 0.299 175 S C -1.010 173.376 174.600 -0.356 0.000 1.087 175 S CA -0.397 57.700 58.200 -0.172 0.000 1.012 175 S CB 1.410 64.569 63.200 -0.069 0.000 1.044 175 S HN 0.447 nan 8.310 nan 0.000 0.485 176 F N 2.423 122.377 119.950 0.007 0.000 2.411 176 F HA 0.416 4.943 4.527 -0.000 0.000 0.352 176 F C 1.221 177.026 175.800 0.008 0.000 1.123 176 F CA -0.369 57.636 58.000 0.008 0.000 1.044 176 F CB 0.983 39.987 39.000 0.008 0.000 1.135 176 F HN 0.616 nan 8.300 nan 0.000 0.461 177 E N -0.578 119.697 120.200 0.126 0.000 5.052 177 E HA -0.267 4.083 4.350 -0.000 0.000 0.167 177 E C -0.080 176.549 176.600 0.048 0.000 1.146 177 E CA 1.684 58.135 56.400 0.085 0.000 2.262 177 E CB -1.167 28.592 29.700 0.098 0.000 1.785 177 E HN 0.439 nan 8.360 nan 0.000 0.455 178 K N -0.153 120.276 120.400 0.049 0.000 2.527 178 K HA 0.757 5.077 4.320 -0.000 0.000 0.260 178 K C 0.239 176.852 176.600 0.022 0.000 0.937 178 K CA -0.558 55.747 56.287 0.030 0.000 0.826 178 K CB 1.336 33.855 32.500 0.032 0.000 1.359 178 K HN 0.124 nan 8.250 nan 0.000 0.434 179 L N 0.000 121.229 121.223 0.009 0.000 2.949 179 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 179 L CA 0.000 54.842 54.840 0.003 0.000 0.813 179 L CB 0.000 42.057 42.059 -0.002 0.000 0.961 179 L HN 0.000 nan 8.230 nan 0.000 0.502