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 1dps_1_C DATA FIRST_RESID 14 DATA SEQUENCE LLYTRNDVSD SEKKATVELL NRQVIQFIDL SLITKQAHWN MRGANFIAVH DATA SEQUENCE EMLDGFRTAL IDHLDTMAER AVQLGGVALG TTQVINSKTP LKSYPLDIHN DATA SEQUENCE VQDHLKELAD RYAIVANDVR KAIGEAKDDD TADILTAASR DLDKFLWFIE DATA SEQUENCE CNIE 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 14 L HA 0.000 nan 4.340 nan 0.000 0.249 14 L C 0.000 176.888 176.870 0.030 0.000 1.165 14 L CA 0.000 54.849 54.840 0.015 0.000 0.813 14 L CB 0.000 42.065 42.059 0.011 0.000 0.961 15 L N 2.080 123.317 121.223 0.023 0.000 2.452 15 L HA 0.254 4.594 4.340 0.000 0.000 0.267 15 L C -0.294 176.610 176.870 0.057 0.000 1.188 15 L CA -0.217 54.650 54.840 0.044 0.000 0.821 15 L CB 0.444 42.516 42.059 0.022 0.000 1.102 15 L HN 0.469 nan 8.230 nan 0.000 0.470 16 Y N 1.671 121.968 120.300 -0.004 0.000 2.425 16 Y HA 0.257 4.807 4.550 0.000 0.000 0.331 16 Y C 0.215 176.112 175.900 -0.005 0.000 1.157 16 Y CA 0.164 58.261 58.100 -0.005 0.000 1.372 16 Y CB 0.979 39.437 38.460 -0.004 0.000 1.253 16 Y HN 0.527 nan 8.280 nan 0.000 0.536 17 T N 5.648 119.550 114.554 -1.087 0.000 2.932 17 T HA 0.345 4.695 4.350 0.000 0.000 0.318 17 T C 0.348 174.516 174.700 -0.888 0.000 1.265 17 T CA -0.807 60.779 62.100 -0.855 0.000 1.036 17 T CB 1.185 69.845 68.868 -0.347 0.000 1.209 17 T HN 0.804 nan 8.240 nan 0.000 0.484 18 R N 1.575 121.759 120.500 -0.525 0.000 2.280 18 R HA 0.102 4.442 4.340 0.000 0.000 0.207 18 R C 0.966 177.183 176.300 -0.140 0.000 1.043 18 R CA 0.024 55.991 56.100 -0.223 0.000 1.006 18 R CB -0.047 30.209 30.300 -0.074 0.000 0.885 18 R HN 0.449 nan 8.270 nan 0.000 0.467 19 N N 2.494 121.097 118.700 -0.162 0.000 2.440 19 N HA -0.103 4.637 4.740 0.000 0.000 0.265 19 N C -0.236 175.225 175.510 -0.081 0.000 1.239 19 N CA 0.419 53.409 53.050 -0.101 0.000 0.909 19 N CB 0.813 39.239 38.487 -0.101 0.000 1.066 19 N HN 0.159 nan 8.380 nan 0.000 0.474 20 D N 2.793 123.164 120.400 -0.047 0.000 2.336 20 D HA 0.002 4.643 4.640 0.000 0.000 0.228 20 D C 0.195 176.482 176.300 -0.022 0.000 1.120 20 D CA -0.314 53.670 54.000 -0.027 0.000 0.839 20 D CB -0.274 40.520 40.800 -0.010 0.000 0.932 20 D HN 0.084 nan 8.370 nan 0.000 0.509 21 V N 1.807 121.703 119.914 -0.029 0.000 2.788 21 V HA 0.014 4.134 4.120 0.000 0.000 0.307 21 V C 1.228 177.312 176.094 -0.017 0.000 1.069 21 V CA -0.081 62.205 62.300 -0.023 0.000 1.173 21 V CB 0.606 32.412 31.823 -0.029 0.000 0.925 21 V HN 0.492 nan 8.190 nan 0.000 0.492 22 S N 3.196 118.889 115.700 -0.011 0.000 2.566 22 S HA -0.004 4.466 4.470 0.000 0.000 0.280 22 S C 0.836 175.433 174.600 -0.006 0.000 1.343 22 S CA -0.267 57.929 58.200 -0.005 0.000 1.036 22 S CB 0.528 63.726 63.200 -0.004 0.000 0.866 22 S HN 0.726 nan 8.310 nan 0.000 0.526 23 D N 1.559 121.960 120.400 0.001 0.000 2.149 23 D HA -0.110 4.530 4.640 0.000 0.000 0.198 23 D C 2.106 178.405 176.300 -0.002 0.000 0.990 23 D CA 1.746 55.747 54.000 0.002 0.000 0.839 23 D CB -0.624 40.182 40.800 0.010 0.000 0.948 23 D HN 0.641 nan 8.370 nan 0.000 0.460 24 S N 0.071 115.770 115.700 -0.002 0.000 2.368 24 S HA -0.204 4.266 4.470 0.000 0.000 0.225 24 S C 1.874 176.470 174.600 -0.008 0.000 1.030 24 S CA 1.557 59.755 58.200 -0.004 0.000 0.999 24 S CB -0.061 63.137 63.200 -0.003 0.000 0.844 24 S HN 0.241 nan 8.310 nan 0.000 0.459 25 E N 0.116 120.310 120.200 -0.010 0.000 2.152 25 E HA -0.059 4.292 4.350 0.000 0.000 0.192 25 E C 2.101 178.691 176.600 -0.017 0.000 0.983 25 E CA 0.752 57.144 56.400 -0.013 0.000 0.818 25 E CB 0.010 29.702 29.700 -0.014 0.000 0.758 25 E HN 0.500 nan 8.360 nan 0.000 0.467 26 K N 0.452 120.843 120.400 -0.016 0.000 2.026 26 K HA -0.143 4.177 4.320 0.000 0.000 0.208 26 K C 2.167 178.756 176.600 -0.017 0.000 1.048 26 K CA 1.342 57.617 56.287 -0.020 0.000 0.929 26 K CB 0.006 32.494 32.500 -0.020 0.000 0.713 26 K HN -0.025 nan 8.250 nan 0.000 0.439 27 K N 0.351 120.744 120.400 -0.012 0.000 2.032 27 K HA -0.139 4.181 4.320 0.000 0.000 0.209 27 K C 2.206 178.798 176.600 -0.012 0.000 1.048 27 K CA 1.397 57.678 56.287 -0.010 0.000 0.927 27 K CB -0.168 32.328 32.500 -0.006 0.000 0.712 27 K HN 0.138 nan 8.250 nan 0.000 0.441 28 A N 0.702 123.514 122.820 -0.013 0.000 1.933 28 A HA -0.147 4.174 4.320 0.000 0.000 0.218 28 A C 2.185 179.758 177.584 -0.019 0.000 1.175 28 A CA 2.025 54.054 52.037 -0.014 0.000 0.628 28 A CB -0.833 18.160 19.000 -0.013 0.000 0.814 28 A HN 0.281 nan 8.150 nan 0.000 0.444 29 T N -0.465 114.076 114.554 -0.022 0.000 2.777 29 T HA -0.091 4.259 4.350 0.000 0.000 0.266 29 T C 1.880 176.562 174.700 -0.030 0.000 1.040 29 T CA 1.447 63.531 62.100 -0.028 0.000 1.141 29 T CB -0.405 68.444 68.868 -0.030 0.000 0.868 29 T HN 0.141 nan 8.240 nan 0.000 0.444 30 V N 2.082 121.980 119.914 -0.027 0.000 2.332 30 V HA -0.159 3.961 4.120 0.000 0.000 0.248 30 V C 2.685 178.765 176.094 -0.024 0.000 1.055 30 V CA 1.591 63.875 62.300 -0.026 0.000 1.038 30 V CB -0.532 31.278 31.823 -0.021 0.000 0.651 30 V HN 0.461 nan 8.190 nan 0.000 0.450 31 E N 0.031 120.220 120.200 -0.018 0.000 2.077 31 E HA -0.217 4.133 4.350 0.000 0.000 0.193 31 E C 2.168 178.757 176.600 -0.017 0.000 0.989 31 E CA 1.268 57.659 56.400 -0.014 0.000 0.800 31 E CB -0.611 29.083 29.700 -0.010 0.000 0.746 31 E HN 0.591 nan 8.360 nan 0.000 0.452 32 L N 0.544 121.754 121.223 -0.022 0.000 2.017 32 L HA -0.158 4.182 4.340 0.000 0.000 0.208 32 L C 2.428 179.275 176.870 -0.038 0.000 1.073 32 L CA 1.119 55.944 54.840 -0.026 0.000 0.745 32 L CB -0.200 41.842 42.059 -0.028 0.000 0.894 32 L HN 0.078 nan 8.230 nan 0.000 0.432 33 L N 0.070 121.264 121.223 -0.048 0.000 2.083 33 L HA -0.215 4.125 4.340 0.000 0.000 0.209 33 L C 2.370 179.202 176.870 -0.063 0.000 1.083 33 L CA 1.017 55.815 54.840 -0.071 0.000 0.752 33 L CB -0.764 41.251 42.059 -0.073 0.000 0.899 33 L HN 0.370 nan 8.230 nan 0.000 0.433 34 N N -0.063 118.613 118.700 -0.039 0.000 2.223 34 N HA -0.140 4.600 4.740 0.000 0.000 0.185 34 N C 1.930 177.433 175.510 -0.012 0.000 1.016 34 N CA 0.954 53.989 53.050 -0.025 0.000 0.863 34 N CB -0.115 38.363 38.487 -0.015 0.000 0.983 34 N HN 0.263 nan 8.380 nan 0.000 0.429 35 R N 0.622 121.117 120.500 -0.008 0.000 2.073 35 R HA -0.060 4.280 4.340 0.000 0.000 0.234 35 R C 1.895 178.211 176.300 0.027 0.000 1.134 35 R CA 1.028 57.133 56.100 0.009 0.000 0.952 35 R CB -0.085 30.219 30.300 0.007 0.000 0.850 35 R HN 0.312 nan 8.270 nan 0.000 0.433 36 Q N 0.145 119.946 119.800 0.002 0.000 2.050 36 Q HA -0.093 4.248 4.340 0.000 0.000 0.202 36 Q C 2.310 178.323 176.000 0.023 0.000 0.980 36 Q CA 1.136 56.948 55.803 0.015 0.000 0.840 36 Q CB -0.506 28.142 28.738 -0.149 0.000 0.898 36 Q HN 0.172 nan 8.270 nan 0.000 0.424 37 V N 1.322 121.205 119.914 -0.053 0.000 2.332 37 V HA -0.263 3.857 4.120 0.000 0.000 0.248 37 V C 2.356 178.488 176.094 0.064 0.000 1.055 37 V CA 1.496 63.782 62.300 -0.023 0.000 1.038 37 V CB -0.589 31.210 31.823 -0.040 0.000 0.651 37 V HN 0.257 nan 8.190 nan 0.000 0.450 38 I N 0.487 121.089 120.570 0.054 0.000 2.127 38 I HA -0.337 3.833 4.170 0.000 0.000 0.241 38 I C 2.832 178.997 176.117 0.081 0.000 1.075 38 I CA 2.234 63.569 61.300 0.058 0.000 1.334 38 I CB -0.446 37.577 38.000 0.039 0.000 1.040 38 I HN 0.501 nan 8.210 nan 0.000 0.405 39 Q N -0.029 119.837 119.800 0.110 0.000 2.230 39 Q HA -0.161 4.179 4.340 0.000 0.000 0.202 39 Q C 2.098 178.148 176.000 0.084 0.000 0.963 39 Q CA 1.411 57.264 55.803 0.083 0.000 0.866 39 Q CB -0.481 28.294 28.738 0.060 0.000 0.931 39 Q HN 0.327 nan 8.270 nan 0.000 0.452 40 F N 1.441 121.358 119.950 -0.057 0.000 2.206 40 F HA 0.007 4.535 4.527 0.000 0.000 0.298 40 F C 2.080 177.850 175.800 -0.049 0.000 1.090 40 F CA 0.643 58.605 58.000 -0.063 0.000 1.323 40 F CB -0.126 38.852 39.000 -0.036 0.000 1.028 40 F HN 0.003 nan 8.300 nan 0.000 0.492 41 I N -0.366 120.301 120.570 0.162 0.000 2.179 41 I HA -0.294 3.876 4.170 0.000 0.000 0.242 41 I C 2.207 178.340 176.117 0.028 0.000 1.088 41 I CA 1.641 62.989 61.300 0.079 0.000 1.357 41 I CB -0.394 37.644 38.000 0.063 0.000 1.051 41 I HN 0.034 nan 8.210 nan 0.000 0.409 42 D N 0.833 121.245 120.400 0.020 0.000 2.117 42 D HA -0.196 4.444 4.640 0.000 0.000 0.197 42 D C 2.009 178.275 176.300 -0.055 0.000 0.987 42 D CA 1.121 55.118 54.000 -0.005 0.000 0.829 42 D CB -0.041 40.763 40.800 0.008 0.000 0.961 42 D HN 0.092 nan 8.370 nan 0.000 0.460 43 L N 0.370 121.526 121.223 -0.112 0.000 2.083 43 L HA -0.120 4.220 4.340 0.000 0.000 0.209 43 L C 2.340 179.106 176.870 -0.173 0.000 1.083 43 L CA 1.986 56.698 54.840 -0.214 0.000 0.752 43 L CB -0.838 40.957 42.059 -0.440 0.000 0.899 43 L HN 0.141 nan 8.230 nan 0.000 0.433 44 S N -1.414 114.219 115.700 -0.112 0.000 2.402 44 S HA -0.141 4.329 4.470 0.000 0.000 0.229 44 S C 2.006 176.533 174.600 -0.122 0.000 1.021 44 S CA 1.147 59.296 58.200 -0.086 0.000 0.974 44 S CB -0.734 62.453 63.200 -0.022 0.000 0.800 44 S HN 0.478 nan 8.310 nan 0.000 0.484 45 L N 0.551 121.717 121.223 -0.094 0.000 2.027 45 L HA 0.052 4.392 4.340 0.000 0.000 0.206 45 L C 2.645 179.403 176.870 -0.187 0.000 1.074 45 L CA 1.270 56.050 54.840 -0.100 0.000 0.745 45 L CB -0.577 41.468 42.059 -0.023 0.000 0.898 45 L HN 0.297 nan 8.230 nan 0.000 0.433 46 I N -0.420 120.037 120.570 -0.187 0.000 2.286 46 I HA -0.268 3.902 4.170 0.000 0.000 0.248 46 I C 2.493 178.366 176.117 -0.408 0.000 1.115 46 I CA 1.354 62.456 61.300 -0.329 0.000 1.392 46 I CB -0.397 37.473 38.000 -0.218 0.000 1.065 46 I HN 0.272 nan 8.210 nan 0.000 0.418 47 T N 0.545 114.951 114.554 -0.246 0.000 2.720 47 T HA -0.172 4.178 4.350 0.000 0.000 0.268 47 T C 1.995 176.443 174.700 -0.419 0.000 1.037 47 T CA 1.132 63.105 62.100 -0.210 0.000 1.144 47 T CB -0.084 68.742 68.868 -0.069 0.000 0.864 47 T HN 0.185 nan 8.240 nan 0.000 0.444 48 K N 0.800 120.857 120.400 -0.571 0.000 2.057 48 K HA -0.039 4.281 4.320 0.000 0.000 0.206 48 K C 2.473 178.422 176.600 -1.084 0.000 1.050 48 K CA 1.049 56.724 56.287 -1.020 0.000 0.935 48 K CB -0.407 31.379 32.500 -1.189 0.000 0.715 48 K HN 0.274 nan 8.250 nan 0.000 0.439 49 Q N 1.004 120.422 119.800 -0.638 0.000 2.077 49 Q HA -0.141 4.199 4.340 0.000 0.000 0.206 49 Q C 1.801 177.700 176.000 -0.169 0.000 0.989 49 Q CA 2.266 57.932 55.803 -0.229 0.000 0.853 49 Q CB -0.348 28.280 28.738 -0.184 0.000 0.907 49 Q HN 0.271 nan 8.270 nan 0.000 0.418 50 A N -0.617 121.988 122.820 -0.358 0.000 1.873 50 A HA -0.189 4.131 4.320 0.000 0.000 0.215 50 A C 2.024 179.393 177.584 -0.357 0.000 1.186 50 A CA 1.735 53.555 52.037 -0.361 0.000 0.616 50 A CB -1.216 17.650 19.000 -0.223 0.000 0.823 50 A HN 0.787 nan 8.150 nan 0.000 0.442 51 H N -2.246 116.586 119.070 -0.396 0.000 2.352 51 H HA -0.211 4.345 4.556 0.000 0.000 0.299 51 H C 1.774 177.120 175.328 0.031 0.000 1.097 51 H CA 2.124 57.989 56.048 -0.305 0.000 1.311 51 H CB -0.233 29.197 29.762 -0.553 0.000 1.377 51 H HN 0.588 nan 8.280 nan 0.000 0.504 52 W N 0.865 122.185 121.300 0.032 0.000 2.418 52 W HA 0.004 4.665 4.660 0.000 0.000 0.292 52 W C 1.139 177.706 176.519 0.081 0.000 1.213 52 W CA 0.590 57.961 57.345 0.043 0.000 1.283 52 W CB -0.476 29.041 29.460 0.096 0.000 1.119 52 W HN 0.390 nan 8.180 nan 0.000 0.542 53 N N 0.218 119.084 118.700 0.276 0.000 2.268 53 N HA 0.060 4.800 4.740 0.000 0.000 0.204 53 N C 0.415 176.087 175.510 0.269 0.000 1.124 53 N CA 0.230 53.444 53.050 0.274 0.000 0.838 53 N CB 0.065 38.736 38.487 0.307 0.000 0.994 53 N HN 0.212 nan 8.380 nan 0.000 0.489 54 M N 0.293 119.984 119.600 0.152 0.000 2.444 54 M HA 0.551 5.031 4.480 0.000 0.000 0.319 54 M C -0.232 176.236 176.300 0.280 0.000 1.183 54 M CA -0.645 54.802 55.300 0.244 0.000 1.032 54 M CB 1.834 34.516 32.600 0.137 0.000 1.569 54 M HN -0.115 nan 8.290 nan 0.000 0.468 55 R N 0.525 121.165 120.500 0.233 0.000 2.690 55 R HA 0.930 5.271 4.340 0.000 0.000 0.269 55 R C -0.636 175.722 176.300 0.098 0.000 1.037 55 R CA -0.572 55.547 56.100 0.032 0.000 0.877 55 R CB 1.125 31.349 30.300 -0.126 0.000 1.255 55 R HN 1.278 nan 8.270 nan 0.000 0.467 56 G N 0.173 109.002 108.800 0.047 0.000 2.331 56 G HA2 0.332 4.292 3.960 0.000 0.000 0.479 56 G HA3 0.332 4.292 3.960 0.000 0.000 0.479 56 G C -0.876 174.077 174.900 0.088 0.000 1.262 56 G CA -0.467 44.668 45.100 0.059 0.000 1.029 56 G HN 1.008 nan 8.290 nan 0.000 0.487 57 A N -0.186 122.670 122.820 0.061 0.000 2.565 57 A HA 0.460 4.781 4.320 0.000 0.000 0.237 57 A C 1.348 178.970 177.584 0.063 0.000 1.053 57 A CA 1.830 53.898 52.037 0.051 0.000 0.755 57 A CB -0.255 18.762 19.000 0.028 0.000 0.980 57 A HN 2.607 nan 8.150 nan 0.000 0.506 58 N N -0.037 118.691 118.700 0.047 0.000 2.741 58 N HA -0.241 4.499 4.740 0.000 0.000 0.250 58 N C 0.015 175.540 175.510 0.025 0.000 1.115 58 N CA 1.461 54.519 53.050 0.013 0.000 0.724 58 N CB -1.823 36.648 38.487 -0.027 0.000 1.090 58 N HN 0.808 nan 8.380 nan 0.000 0.558 59 F N 0.598 120.524 119.950 -0.040 0.000 2.051 59 F HA -0.067 4.460 4.527 0.000 0.000 0.296 59 F C 2.086 177.859 175.800 -0.046 0.000 1.122 59 F CA 1.893 59.867 58.000 -0.044 0.000 1.201 59 F CB -0.672 38.290 39.000 -0.065 0.000 0.978 59 F HN 0.200 nan 8.300 nan 0.000 0.472 60 I N 1.048 121.453 120.570 -0.275 0.000 2.163 60 I HA -0.213 3.958 4.170 0.000 0.000 0.243 60 I C 2.403 178.330 176.117 -0.318 0.000 1.085 60 I CA 1.861 62.914 61.300 -0.412 0.000 1.347 60 I CB -1.159 36.805 38.000 -0.060 0.000 1.044 60 I HN 0.254 nan 8.210 nan 0.000 0.408 61 A N -0.752 121.939 122.820 -0.214 0.000 1.930 61 A HA -0.099 4.221 4.320 0.000 0.000 0.217 61 A C 2.354 179.783 177.584 -0.259 0.000 1.175 61 A CA 1.840 53.755 52.037 -0.203 0.000 0.627 61 A CB -1.064 17.833 19.000 -0.171 0.000 0.815 61 A HN 0.317 nan 8.150 nan 0.000 0.443 62 V N -0.619 119.134 119.914 -0.268 0.000 2.379 62 V HA -0.241 3.879 4.120 0.000 0.000 0.245 62 V C 2.429 178.338 176.094 -0.308 0.000 1.044 62 V CA 2.338 64.470 62.300 -0.280 0.000 1.036 62 V CB -0.987 30.719 31.823 -0.194 0.000 0.664 62 V HN 0.859 nan 8.190 nan 0.000 0.453 63 H N 0.754 119.519 119.070 -0.509 0.000 2.319 63 H HA -0.186 4.370 4.556 0.000 0.000 0.299 63 H C 2.272 177.476 175.328 -0.207 0.000 1.092 63 H CA 2.361 58.127 56.048 -0.469 0.000 1.302 63 H CB 0.065 29.201 29.762 -1.042 0.000 1.373 63 H HN 0.524 nan 8.280 nan 0.000 0.497 64 E N -0.132 119.951 120.200 -0.196 0.000 2.107 64 E HA -0.167 4.183 4.350 0.000 0.000 0.191 64 E C 2.357 178.772 176.600 -0.308 0.000 0.982 64 E CA 0.911 57.197 56.400 -0.190 0.000 0.809 64 E CB -0.105 29.525 29.700 -0.117 0.000 0.756 64 E HN 0.556 nan 8.360 nan 0.000 0.459 65 M N 0.934 120.301 119.600 -0.389 0.000 2.080 65 M HA -0.214 4.267 4.480 0.000 0.000 0.260 65 M C 2.067 177.783 176.300 -0.973 0.000 1.068 65 M CA 1.591 56.539 55.300 -0.586 0.000 1.109 65 M CB -0.043 32.200 32.600 -0.595 0.000 1.342 65 M HN 0.106 nan 8.290 nan 0.000 0.405 66 L N 0.003 120.723 121.223 -0.839 0.000 2.131 66 L HA -0.224 4.116 4.340 0.000 0.000 0.210 66 L C 2.062 178.561 176.870 -0.619 0.000 1.092 66 L CA 1.500 55.860 54.840 -0.800 0.000 0.759 66 L CB -0.865 40.895 42.059 -0.498 0.000 0.903 66 L HN 0.407 nan 8.230 nan 0.000 0.435 67 D N 0.114 120.156 120.400 -0.598 0.000 2.144 67 D HA -0.145 4.495 4.640 0.000 0.000 0.199 67 D C 2.175 178.291 176.300 -0.306 0.000 0.984 67 D CA 1.346 55.026 54.000 -0.533 0.000 0.834 67 D CB -0.022 40.517 40.800 -0.435 0.000 0.955 67 D HN 0.191 nan 8.370 nan 0.000 0.465 68 G N -0.744 107.891 108.800 -0.276 0.000 2.408 68 G HA2 -0.221 3.739 3.960 0.000 0.000 0.217 68 G HA3 -0.221 3.739 3.960 0.000 0.000 0.217 68 G C 1.298 176.182 174.900 -0.027 0.000 1.150 68 G CA 0.382 45.409 45.100 -0.123 0.000 0.776 68 G HN 0.208 nan 8.290 nan 0.000 0.542 69 F N 1.022 120.736 119.950 -0.394 0.000 2.134 69 F HA 0.051 4.578 4.527 0.000 0.000 0.299 69 F C 2.646 178.335 175.800 -0.185 0.000 1.097 69 F CA 0.741 58.414 58.000 -0.546 0.000 1.264 69 F CB -0.786 37.882 39.000 -0.553 0.000 1.001 69 F HN 0.080 nan 8.300 nan 0.000 0.479 70 R N 0.621 121.126 120.500 0.008 0.000 2.091 70 R HA -0.147 4.193 4.340 0.000 0.000 0.238 70 R C 1.967 178.277 176.300 0.017 0.000 1.136 70 R CA 2.022 58.105 56.100 -0.029 0.000 0.959 70 R CB -0.898 29.301 30.300 -0.169 0.000 0.856 70 R HN 0.226 nan 8.270 nan 0.000 0.437 71 T N 0.921 115.476 114.554 0.002 0.000 2.708 71 T HA -0.110 4.240 4.350 0.000 0.000 0.266 71 T C 1.865 176.606 174.700 0.069 0.000 1.037 71 T CA 1.625 63.739 62.100 0.023 0.000 1.146 71 T CB -0.342 68.531 68.868 0.008 0.000 0.865 71 T HN 0.432 nan 8.240 nan 0.000 0.435 72 A N 1.213 124.117 122.820 0.140 0.000 1.902 72 A HA 0.022 4.342 4.320 0.000 0.000 0.217 72 A C 2.323 180.065 177.584 0.264 0.000 1.181 72 A CA 1.167 53.328 52.037 0.206 0.000 0.623 72 A CB -0.845 18.441 19.000 0.476 0.000 0.818 72 A HN 0.473 nan 8.150 nan 0.000 0.443 73 L N 0.120 121.539 121.223 0.327 0.000 2.046 73 L HA -0.188 4.153 4.340 0.000 0.000 0.208 73 L C 2.613 179.658 176.870 0.291 0.000 1.077 73 L CA 1.692 56.755 54.840 0.372 0.000 0.747 73 L CB -0.721 41.462 42.059 0.207 0.000 0.896 73 L HN 0.651 nan 8.230 nan 0.000 0.432 74 I N -2.959 117.701 120.570 0.152 0.000 2.493 74 I HA -0.186 3.984 4.170 0.000 0.000 0.254 74 I C 1.658 177.809 176.117 0.056 0.000 1.160 74 I CA 1.288 62.645 61.300 0.096 0.000 1.445 74 I CB -0.586 37.444 38.000 0.051 0.000 1.086 74 I HN 0.163 nan 8.210 nan 0.000 0.433 75 D N 0.853 121.264 120.400 0.018 0.000 2.149 75 D HA -0.139 4.501 4.640 0.000 0.000 0.201 75 D C 2.207 178.460 176.300 -0.078 0.000 0.972 75 D CA 1.254 55.218 54.000 -0.061 0.000 0.835 75 D CB -0.376 40.349 40.800 -0.124 0.000 0.966 75 D HN 0.482 nan 8.370 nan 0.000 0.476 76 H N 0.520 119.615 119.070 0.041 0.000 2.326 76 H HA -0.056 4.500 4.556 0.000 0.000 0.301 76 H C 2.344 177.571 175.328 -0.169 0.000 1.081 76 H CA 0.997 57.018 56.048 -0.044 0.000 1.334 76 H CB -0.305 29.474 29.762 0.028 0.000 1.385 76 H HN 0.187 nan 8.280 nan 0.000 0.504 77 L N 0.275 121.496 121.223 -0.003 0.000 2.141 77 L HA -0.035 4.305 4.340 0.000 0.000 0.209 77 L C 1.550 178.379 176.870 -0.068 0.000 1.094 77 L CA 1.747 56.516 54.840 -0.118 0.000 0.763 77 L CB -0.441 41.622 42.059 0.007 0.000 0.908 77 L HN -0.156 nan 8.230 nan 0.000 0.437 78 D N 0.191 120.575 120.400 -0.026 0.000 2.144 78 D HA -0.126 4.514 4.640 0.000 0.000 0.200 78 D C 2.164 178.439 176.300 -0.041 0.000 0.978 78 D CA 1.796 55.780 54.000 -0.027 0.000 0.833 78 D CB -0.311 40.479 40.800 -0.017 0.000 0.961 78 D HN 0.429 nan 8.370 nan 0.000 0.470 79 T N 0.507 115.034 114.554 -0.044 0.000 2.788 79 T HA -0.100 4.250 4.350 0.000 0.000 0.268 79 T C 2.076 176.738 174.700 -0.063 0.000 1.044 79 T CA 0.913 62.987 62.100 -0.044 0.000 1.139 79 T CB -0.111 68.742 68.868 -0.026 0.000 0.867 79 T HN 0.161 nan 8.240 nan 0.000 0.454 80 M N 0.849 120.390 119.600 -0.099 0.000 2.132 80 M HA 0.013 4.494 4.480 0.000 0.000 0.263 80 M C 2.855 179.102 176.300 -0.089 0.000 1.065 80 M CA 1.418 56.645 55.300 -0.122 0.000 1.122 80 M CB -0.454 32.019 32.600 -0.212 0.000 1.365 80 M HN 0.292 nan 8.290 nan 0.000 0.411 81 A N 0.516 123.291 122.820 -0.074 0.000 1.902 81 A HA -0.176 4.144 4.320 0.000 0.000 0.217 81 A C 1.928 179.487 177.584 -0.042 0.000 1.181 81 A CA 1.745 53.752 52.037 -0.051 0.000 0.623 81 A CB -0.688 18.290 19.000 -0.037 0.000 0.818 81 A HN 0.524 nan 8.150 nan 0.000 0.443 82 E N -0.977 119.198 120.200 -0.040 0.000 2.077 82 E HA -0.226 4.124 4.350 0.000 0.000 0.193 82 E C 2.285 178.862 176.600 -0.039 0.000 0.989 82 E CA 1.255 57.634 56.400 -0.035 0.000 0.800 82 E CB -0.133 29.548 29.700 -0.032 0.000 0.746 82 E HN 0.456 nan 8.360 nan 0.000 0.452 83 R N 1.231 121.704 120.500 -0.045 0.000 2.081 83 R HA -0.109 4.231 4.340 0.000 0.000 0.235 83 R C 2.008 178.281 176.300 -0.044 0.000 1.131 83 R CA 1.670 57.742 56.100 -0.046 0.000 0.960 83 R CB -0.712 29.557 30.300 -0.052 0.000 0.856 83 R HN 0.157 nan 8.270 nan 0.000 0.436 84 A N 0.087 122.880 122.820 -0.045 0.000 1.883 84 A HA -0.145 4.175 4.320 0.000 0.000 0.217 84 A C 2.271 179.835 177.584 -0.035 0.000 1.186 84 A CA 2.107 54.120 52.037 -0.040 0.000 0.624 84 A CB -1.042 17.934 19.000 -0.039 0.000 0.822 84 A HN 0.329 nan 8.150 nan 0.000 0.444 85 V N -2.530 117.364 119.914 -0.033 0.000 2.667 85 V HA -0.234 3.886 4.120 0.000 0.000 0.252 85 V C 2.054 178.125 176.094 -0.038 0.000 1.065 85 V CA 2.101 64.383 62.300 -0.030 0.000 1.083 85 V CB -1.188 30.620 31.823 -0.024 0.000 0.692 85 V HN 0.584 nan 8.190 nan 0.000 0.468 86 Q N 0.421 120.196 119.800 -0.041 0.000 2.170 86 Q HA 0.050 4.390 4.340 0.000 0.000 0.203 86 Q C 2.028 177.994 176.000 -0.058 0.000 0.976 86 Q CA 1.729 57.503 55.803 -0.049 0.000 0.858 86 Q CB -0.271 28.440 28.738 -0.045 0.000 0.907 86 Q HN 0.626 nan 8.270 nan 0.000 0.433 87 L N -1.030 120.163 121.223 -0.050 0.000 2.591 87 L HA 0.156 4.497 4.340 0.000 0.000 0.228 87 L C 1.014 177.854 176.870 -0.049 0.000 1.133 87 L CA 0.409 55.219 54.840 -0.050 0.000 0.880 87 L CB 0.025 42.059 42.059 -0.041 0.000 1.033 87 L HN 0.446 nan 8.230 nan 0.000 0.450 88 G N -0.431 108.340 108.800 -0.048 0.000 2.176 88 G HA2 -0.209 3.751 3.960 0.000 0.000 0.232 88 G HA3 -0.209 3.751 3.960 0.000 0.000 0.232 88 G C 0.522 175.410 174.900 -0.021 0.000 0.986 88 G CA -0.207 44.870 45.100 -0.038 0.000 0.643 88 G HN 0.501 nan 8.290 nan 0.000 0.522 89 G N -1.159 107.628 108.800 -0.022 0.000 2.557 89 G HA2 0.624 4.584 3.960 0.000 0.000 0.292 89 G HA3 0.624 4.584 3.960 0.000 0.000 0.292 89 G C -0.286 174.606 174.900 -0.013 0.000 1.237 89 G CA 0.026 45.117 45.100 -0.016 0.000 0.978 89 G HN 0.926 nan 8.290 nan 0.000 0.498 90 V N 0.724 120.632 119.914 -0.009 0.000 2.357 90 V HA 0.568 4.688 4.120 0.000 0.000 0.284 90 V C 0.655 176.743 176.094 -0.009 0.000 1.018 90 V CA -0.777 61.519 62.300 -0.007 0.000 0.841 90 V CB 0.885 32.707 31.823 -0.002 0.000 0.991 90 V HN 0.998 nan 8.190 nan 0.000 0.437 91 A N 6.605 129.418 122.820 -0.011 0.000 2.409 91 A HA 0.702 5.022 4.320 0.000 0.000 0.262 91 A C -0.440 177.140 177.584 -0.006 0.000 1.113 91 A CA -0.173 51.856 52.037 -0.013 0.000 0.790 91 A CB 0.070 19.059 19.000 -0.017 0.000 1.046 91 A HN 0.819 nan 8.150 nan 0.000 0.496 92 L N 2.939 124.159 121.223 -0.004 0.000 2.298 92 L HA 0.604 4.944 4.340 0.000 0.000 0.284 92 L C 0.923 177.797 176.870 0.007 0.000 1.013 92 L CA -0.084 54.757 54.840 0.003 0.000 0.824 92 L CB 1.883 43.944 42.059 0.004 0.000 1.221 92 L HN 0.878 nan 8.230 nan 0.000 0.418 93 G N 0.676 109.483 108.800 0.011 0.000 4.908 93 G HA2 0.114 4.074 3.960 0.000 0.000 0.267 93 G HA3 0.114 4.074 3.960 0.000 0.000 0.267 93 G C 0.190 175.103 174.900 0.021 0.000 0.958 93 G CA -0.044 45.066 45.100 0.017 0.000 0.743 93 G HN 0.504 nan 8.290 nan 0.000 0.410 94 T N -2.670 111.895 114.554 0.019 0.000 2.899 94 T HA 0.374 4.724 4.350 0.000 0.000 0.284 94 T C 1.618 176.333 174.700 0.025 0.000 1.004 94 T CA 0.427 62.540 62.100 0.021 0.000 1.043 94 T CB 1.632 70.511 68.868 0.018 0.000 1.013 94 T HN -0.124 nan 8.240 nan 0.000 0.518 95 T N 1.618 116.188 114.554 0.028 0.000 2.699 95 T HA -0.176 4.174 4.350 0.000 0.000 0.268 95 T C 2.033 176.750 174.700 0.028 0.000 1.036 95 T CA 1.810 63.929 62.100 0.031 0.000 1.147 95 T CB -0.404 68.484 68.868 0.033 0.000 0.862 95 T HN 0.648 nan 8.240 nan 0.000 0.446 96 Q N 0.466 120.281 119.800 0.025 0.000 2.084 96 Q HA -0.022 4.318 4.340 0.000 0.000 0.202 96 Q C 2.529 178.541 176.000 0.021 0.000 0.978 96 Q CA 0.981 56.797 55.803 0.022 0.000 0.844 96 Q CB -0.793 27.957 28.738 0.019 0.000 0.898 96 Q HN 0.364 nan 8.270 nan 0.000 0.426 97 V N 0.337 120.263 119.914 0.020 0.000 2.307 97 V HA -0.223 3.898 4.120 0.000 0.000 0.245 97 V C 2.031 178.138 176.094 0.022 0.000 1.045 97 V CA 1.547 63.859 62.300 0.019 0.000 1.024 97 V CB -0.500 31.333 31.823 0.017 0.000 0.651 97 V HN 0.338 nan 8.190 nan 0.000 0.449 98 I N 0.640 121.226 120.570 0.026 0.000 2.179 98 I HA -0.278 3.893 4.170 0.000 0.000 0.242 98 I C 2.548 178.683 176.117 0.030 0.000 1.088 98 I CA 2.038 63.355 61.300 0.029 0.000 1.357 98 I CB -0.655 37.365 38.000 0.033 0.000 1.051 98 I HN 0.441 nan 8.210 nan 0.000 0.409 99 N N 0.617 119.335 118.700 0.031 0.000 2.120 99 N HA -0.233 4.507 4.740 0.000 0.000 0.188 99 N C 2.009 177.535 175.510 0.028 0.000 1.024 99 N CA 1.939 55.008 53.050 0.032 0.000 0.852 99 N CB 0.037 38.544 38.487 0.032 0.000 1.003 99 N HN 0.331 nan 8.380 nan 0.000 0.424 100 S N -0.094 115.620 115.700 0.024 0.000 2.406 100 S HA 0.014 4.484 4.470 0.000 0.000 0.228 100 S C 1.517 176.129 174.600 0.020 0.000 1.020 100 S CA 0.795 59.008 58.200 0.021 0.000 0.965 100 S CB 0.066 63.277 63.200 0.018 0.000 0.798 100 S HN 0.352 nan 8.310 nan 0.000 0.488 101 K N 0.512 120.924 120.400 0.021 0.000 2.373 101 K HA 0.181 4.501 4.320 0.000 0.000 0.200 101 K C 0.476 177.089 176.600 0.023 0.000 1.054 101 K CA 0.016 56.315 56.287 0.020 0.000 1.065 101 K CB 0.526 33.037 32.500 0.019 0.000 0.886 101 K HN 0.259 nan 8.250 nan 0.000 0.546 102 T N 2.907 117.477 114.554 0.026 0.000 2.934 102 T HA 0.045 4.395 4.350 0.000 0.000 0.306 102 T C -1.592 173.123 174.700 0.025 0.000 1.042 102 T CA -1.214 60.902 62.100 0.027 0.000 1.145 102 T CB 0.696 69.582 68.868 0.030 0.000 0.982 102 T HN 0.047 nan 8.240 nan 0.000 0.544 103 P HA 0.205 nan 4.420 nan 0.000 0.255 103 P C -0.105 177.208 177.300 0.022 0.000 1.248 103 P CA 0.107 63.218 63.100 0.020 0.000 0.807 103 P CB 0.215 31.924 31.700 0.016 0.000 1.150 104 L N 0.717 121.956 121.223 0.026 0.000 2.292 104 L HA 0.334 4.674 4.340 0.000 0.000 0.284 104 L C 0.901 177.802 176.870 0.052 0.000 1.065 104 L CA -0.894 53.969 54.840 0.038 0.000 0.806 104 L CB 1.001 43.082 42.059 0.037 0.000 1.175 104 L HN -0.152 nan 8.230 nan 0.000 0.431 105 K N 2.115 122.547 120.400 0.053 0.000 2.436 105 K HA 0.044 4.364 4.320 0.000 0.000 0.275 105 K C 0.323 176.967 176.600 0.073 0.000 0.999 105 K CA -0.173 56.142 56.287 0.048 0.000 0.980 105 K CB 0.809 33.327 32.500 0.030 0.000 0.919 105 K HN 0.563 nan 8.250 nan 0.000 0.484 106 S N 3.208 118.946 115.700 0.063 0.000 2.626 106 S HA -0.137 4.333 4.470 0.000 0.000 0.303 106 S C -0.697 173.964 174.600 0.102 0.000 1.256 106 S CA -0.158 58.094 58.200 0.087 0.000 1.069 106 S CB -0.091 63.145 63.200 0.059 0.000 0.807 106 S HN 0.454 nan 8.310 nan 0.000 0.500 107 Y N 7.400 127.724 120.300 0.039 0.000 2.442 107 Y HA 0.315 4.865 4.550 0.000 0.000 0.330 107 Y C -1.617 174.306 175.900 0.038 0.000 1.129 107 Y CA -1.859 56.268 58.100 0.045 0.000 1.365 107 Y CB 0.546 39.045 38.460 0.065 0.000 1.233 107 Y HN 0.525 nan 8.280 nan 0.000 0.529 108 P HA 0.001 nan 4.420 nan 0.000 0.267 108 P C -0.117 177.154 177.300 -0.050 0.000 1.209 108 P CA 0.398 63.368 63.100 -0.217 0.000 0.763 108 P CB 0.906 32.406 31.700 -0.333 0.000 0.816 109 L N 2.008 123.246 121.223 0.026 0.000 2.592 109 L HA 0.061 4.401 4.340 0.000 0.000 0.227 109 L C 1.030 177.912 176.870 0.020 0.000 1.127 109 L CA 0.467 55.359 54.840 0.087 0.000 0.884 109 L CB -0.404 41.715 42.059 0.100 0.000 1.065 109 L HN 0.366 nan 8.230 nan 0.000 0.457 110 D N 0.416 120.783 120.400 -0.054 0.000 2.501 110 D HA 0.129 4.770 4.640 0.000 0.000 0.224 110 D C 0.378 176.560 176.300 -0.196 0.000 1.202 110 D CA -0.259 53.696 54.000 -0.076 0.000 0.829 110 D CB -0.178 40.614 40.800 -0.013 0.000 1.023 110 D HN 0.344 nan 8.370 nan 0.000 0.499 111 I N -3.082 117.284 120.570 -0.341 0.000 2.607 111 I HA 0.507 4.677 4.170 0.000 0.000 0.305 111 I C 0.150 175.923 176.117 -0.574 0.000 0.995 111 I CA -0.784 60.273 61.300 -0.405 0.000 1.148 111 I CB 1.851 39.575 38.000 -0.461 0.000 1.323 111 I HN -0.234 nan 8.210 nan 0.000 0.461 112 H N 2.068 121.152 119.070 0.022 0.000 2.998 112 H HA 0.177 4.733 4.556 0.000 0.000 0.223 112 H C 0.043 175.511 175.328 0.233 0.000 0.906 112 H CA -0.178 55.996 56.048 0.209 0.000 1.014 112 H CB 0.244 30.078 29.762 0.121 0.000 1.389 112 H HN 0.714 nan 8.280 nan 0.000 0.467 113 N N 1.640 120.464 118.700 0.207 0.000 2.412 113 N HA -0.054 4.686 4.740 0.000 0.000 0.258 113 N C 1.464 177.107 175.510 0.221 0.000 1.236 113 N CA -0.014 53.138 53.050 0.170 0.000 0.882 113 N CB 1.197 39.737 38.487 0.087 0.000 1.066 113 N HN -0.150 nan 8.380 nan 0.000 0.465 114 V N 2.578 122.619 119.914 0.213 0.000 2.317 114 V HA -0.305 3.815 4.120 0.000 0.000 0.251 114 V C 2.196 178.380 176.094 0.151 0.000 1.065 114 V CA 1.669 64.090 62.300 0.202 0.000 1.049 114 V CB -0.572 31.339 31.823 0.146 0.000 0.651 114 V HN 0.771 nan 8.190 nan 0.000 0.450 115 Q N -0.641 119.218 119.800 0.098 0.000 2.170 115 Q HA -0.191 4.149 4.340 0.000 0.000 0.203 115 Q C 2.022 178.055 176.000 0.056 0.000 0.976 115 Q CA 1.538 57.379 55.803 0.063 0.000 0.858 115 Q CB -0.495 28.266 28.738 0.040 0.000 0.907 115 Q HN 0.671 nan 8.270 nan 0.000 0.433 116 D N -0.422 120.002 120.400 0.041 0.000 2.123 116 D HA -0.106 4.534 4.640 0.000 0.000 0.200 116 D C 1.844 178.139 176.300 -0.007 0.000 0.976 116 D CA 1.001 54.986 54.000 -0.026 0.000 0.831 116 D CB -0.294 40.443 40.800 -0.104 0.000 0.974 116 D HN 0.439 nan 8.370 nan 0.000 0.469 117 H N 0.154 119.269 119.070 0.076 0.000 2.353 117 H HA 0.035 4.591 4.556 0.000 0.000 0.300 117 H C 2.243 177.645 175.328 0.123 0.000 1.090 117 H CA 0.676 56.811 56.048 0.145 0.000 1.327 117 H CB -0.003 29.858 29.762 0.165 0.000 1.383 117 H HN 0.027 nan 8.280 nan 0.000 0.508 118 L N 0.387 121.720 121.223 0.183 0.000 2.046 118 L HA -0.209 4.131 4.340 0.000 0.000 0.208 118 L C 2.162 179.085 176.870 0.089 0.000 1.077 118 L CA 1.422 56.321 54.840 0.097 0.000 0.747 118 L CB -0.229 41.860 42.059 0.049 0.000 0.896 118 L HN 0.255 nan 8.230 nan 0.000 0.432 119 K N -0.510 119.935 120.400 0.075 0.000 2.057 119 K HA -0.145 4.176 4.320 0.000 0.000 0.206 119 K C 2.087 178.731 176.600 0.074 0.000 1.050 119 K CA 1.026 57.346 56.287 0.057 0.000 0.935 119 K CB -0.062 32.454 32.500 0.026 0.000 0.715 119 K HN 0.187 nan 8.250 nan 0.000 0.439 120 E N 0.995 121.243 120.200 0.079 0.000 2.106 120 E HA -0.137 4.213 4.350 0.000 0.000 0.192 120 E C 2.109 178.866 176.600 0.261 0.000 0.984 120 E CA 0.966 57.423 56.400 0.095 0.000 0.806 120 E CB -0.118 29.543 29.700 -0.066 0.000 0.750 120 E HN 0.308 nan 8.360 nan 0.000 0.458 121 L N 0.367 121.772 121.223 0.303 0.000 2.109 121 L HA -0.096 4.244 4.340 0.000 0.000 0.207 121 L C 2.521 179.536 176.870 0.242 0.000 1.086 121 L CA 0.962 55.982 54.840 0.300 0.000 0.760 121 L CB -0.447 41.705 42.059 0.154 0.000 0.910 121 L HN 0.048 nan 8.230 nan 0.000 0.437 122 A N -0.099 122.805 122.820 0.141 0.000 1.902 122 A HA -0.235 4.086 4.320 0.000 0.000 0.217 122 A C 1.910 179.588 177.584 0.156 0.000 1.181 122 A CA 1.978 54.089 52.037 0.124 0.000 0.623 122 A CB -0.500 18.550 19.000 0.083 0.000 0.818 122 A HN 0.334 nan 8.150 nan 0.000 0.443 123 D N -0.472 120.009 120.400 0.135 0.000 2.097 123 D HA -0.123 4.517 4.640 0.000 0.000 0.195 123 D C 2.234 178.609 176.300 0.125 0.000 0.989 123 D CA 1.287 55.352 54.000 0.109 0.000 0.827 123 D CB -0.304 40.545 40.800 0.081 0.000 0.966 123 D HN 0.467 nan 8.370 nan 0.000 0.456 124 R N -0.767 119.837 120.500 0.173 0.000 2.090 124 R HA -0.068 4.272 4.340 0.000 0.000 0.228 124 R C 2.314 178.675 176.300 0.102 0.000 1.110 124 R CA 0.593 56.776 56.100 0.139 0.000 0.973 124 R CB -0.291 30.113 30.300 0.172 0.000 0.869 124 R HN 0.242 nan 8.270 nan 0.000 0.440 125 Y N 0.800 121.111 120.300 0.019 0.000 2.224 125 Y HA -0.165 4.385 4.550 0.000 0.000 0.289 125 Y C 2.483 178.367 175.900 -0.027 0.000 1.146 125 Y CA 1.261 59.350 58.100 -0.017 0.000 1.182 125 Y CB -0.437 38.037 38.460 0.023 0.000 0.983 125 Y HN 0.106 nan 8.280 nan 0.000 0.524 126 A N -0.088 122.826 122.820 0.157 0.000 1.902 126 A HA -0.162 4.158 4.320 0.000 0.000 0.217 126 A C 2.145 179.747 177.584 0.030 0.000 1.181 126 A CA 1.621 53.708 52.037 0.082 0.000 0.623 126 A CB -0.799 18.250 19.000 0.081 0.000 0.818 126 A HN 0.330 nan 8.150 nan 0.000 0.443 127 I N 0.007 120.590 120.570 0.023 0.000 2.163 127 I HA -0.192 3.978 4.170 0.000 0.000 0.243 127 I C 2.541 178.639 176.117 -0.032 0.000 1.085 127 I CA 1.264 62.564 61.300 0.000 0.000 1.347 127 I CB -1.407 36.595 38.000 0.003 0.000 1.044 127 I HN 0.155 nan 8.210 nan 0.000 0.408 128 V N 1.142 121.004 119.914 -0.088 0.000 2.307 128 V HA -0.202 3.919 4.120 0.000 0.000 0.245 128 V C 2.801 178.824 176.094 -0.118 0.000 1.045 128 V CA 1.631 63.841 62.300 -0.150 0.000 1.024 128 V CB -1.210 30.390 31.823 -0.373 0.000 0.651 128 V HN 0.441 nan 8.190 nan 0.000 0.449 129 A N 0.727 123.480 122.820 -0.111 0.000 1.883 129 A HA -0.249 4.071 4.320 0.000 0.000 0.217 129 A C 2.062 179.621 177.584 -0.040 0.000 1.186 129 A CA 2.244 54.235 52.037 -0.077 0.000 0.624 129 A CB -0.748 18.229 19.000 -0.038 0.000 0.822 129 A HN 0.584 nan 8.150 nan 0.000 0.444 130 N N -0.068 118.618 118.700 -0.022 0.000 2.166 130 N HA -0.136 4.604 4.740 0.000 0.000 0.186 130 N C 1.438 176.942 175.510 -0.011 0.000 1.019 130 N CA 1.658 54.700 53.050 -0.013 0.000 0.856 130 N CB -0.497 37.988 38.487 -0.002 0.000 0.993 130 N HN 0.703 nan 8.380 nan 0.000 0.426 131 D N 0.090 120.486 120.400 -0.007 0.000 2.103 131 D HA -0.061 4.580 4.640 0.000 0.000 0.199 131 D C 1.859 178.165 176.300 0.010 0.000 0.978 131 D CA 0.438 54.440 54.000 0.003 0.000 0.829 131 D CB -0.003 40.803 40.800 0.011 0.000 0.981 131 D HN -0.045 nan 8.370 nan 0.000 0.464 132 V N 0.217 120.146 119.914 0.024 0.000 2.515 132 V HA -0.123 3.998 4.120 0.000 0.000 0.250 132 V C 2.392 178.482 176.094 -0.007 0.000 1.058 132 V CA 1.686 64.007 62.300 0.036 0.000 1.064 132 V CB -0.443 31.456 31.823 0.127 0.000 0.675 132 V HN 0.179 nan 8.190 nan 0.000 0.461 133 R N -0.162 120.325 120.500 -0.021 0.000 2.092 133 R HA -0.179 4.161 4.340 0.000 0.000 0.231 133 R C 2.454 178.737 176.300 -0.028 0.000 1.119 133 R CA 1.928 58.007 56.100 -0.035 0.000 0.970 133 R CB -0.243 30.034 30.300 -0.039 0.000 0.864 133 R HN 0.522 nan 8.270 nan 0.000 0.440 134 K N -0.191 120.197 120.400 -0.020 0.000 2.103 134 K HA -0.050 4.270 4.320 0.000 0.000 0.204 134 K C 1.845 178.435 176.600 -0.018 0.000 1.052 134 K CA 1.136 57.413 56.287 -0.017 0.000 0.945 134 K CB -0.056 32.437 32.500 -0.011 0.000 0.722 134 K HN 0.184 nan 8.250 nan 0.000 0.443 135 A N 1.612 124.423 122.820 -0.016 0.000 1.978 135 A HA -0.140 4.180 4.320 0.000 0.000 0.220 135 A C 2.007 179.575 177.584 -0.028 0.000 1.170 135 A CA 1.360 53.385 52.037 -0.019 0.000 0.636 135 A CB -0.588 18.403 19.000 -0.016 0.000 0.810 135 A HN 0.358 nan 8.150 nan 0.000 0.448 136 I N -0.257 120.293 120.570 -0.033 0.000 2.194 136 I HA -0.260 3.910 4.170 0.000 0.000 0.246 136 I C 2.587 178.685 176.117 -0.032 0.000 1.093 136 I CA 1.352 62.630 61.300 -0.038 0.000 1.355 136 I CB -0.624 37.351 38.000 -0.042 0.000 1.046 136 I HN 0.401 nan 8.210 nan 0.000 0.413 137 G N -0.060 108.723 108.800 -0.028 0.000 2.534 137 G HA2 -0.139 3.821 3.960 0.000 0.000 0.217 137 G HA3 -0.139 3.821 3.960 0.000 0.000 0.217 137 G C 1.429 176.316 174.900 -0.021 0.000 1.128 137 G CA 0.293 45.379 45.100 -0.024 0.000 0.784 137 G HN 0.462 nan 8.290 nan 0.000 0.542 138 E N -0.017 120.170 120.200 -0.021 0.000 2.415 138 E HA 0.266 4.616 4.350 0.000 0.000 0.197 138 E C 1.215 177.802 176.600 -0.021 0.000 1.007 138 E CA -0.141 56.248 56.400 -0.019 0.000 0.890 138 E CB 0.463 30.154 29.700 -0.017 0.000 0.891 138 E HN 0.291 nan 8.360 nan 0.000 0.496 139 A N 2.159 124.964 122.820 -0.025 0.000 2.475 139 A HA 0.043 4.363 4.320 0.000 0.000 0.293 139 A C 0.978 178.547 177.584 -0.025 0.000 1.252 139 A CA -0.169 51.852 52.037 -0.028 0.000 0.920 139 A CB 0.152 19.131 19.000 -0.035 0.000 1.125 139 A HN -0.078 nan 8.150 nan 0.000 0.528 140 K N 1.522 121.909 120.400 -0.022 0.000 2.155 140 K HA -0.090 4.230 4.320 0.000 0.000 0.203 140 K C 0.240 176.826 176.600 -0.022 0.000 1.052 140 K CA 0.781 57.056 56.287 -0.020 0.000 0.948 140 K CB -0.277 32.213 32.500 -0.017 0.000 0.728 140 K HN 0.843 nan 8.250 nan 0.000 0.448 141 D N 1.810 122.196 120.400 -0.025 0.000 2.346 141 D HA -0.015 4.625 4.640 0.000 0.000 0.260 141 D C 0.430 176.713 176.300 -0.028 0.000 1.252 141 D CA 0.006 53.990 54.000 -0.026 0.000 0.895 141 D CB 0.669 41.452 40.800 -0.029 0.000 1.097 141 D HN -0.075 nan 8.370 nan 0.000 0.489 142 D N 3.185 123.570 120.400 -0.026 0.000 2.116 142 D HA -0.179 4.462 4.640 0.000 0.000 0.193 142 D C 1.105 177.388 176.300 -0.028 0.000 0.998 142 D CA 1.052 55.037 54.000 -0.026 0.000 0.836 142 D CB 0.025 40.812 40.800 -0.022 0.000 0.951 142 D HN 0.550 nan 8.370 nan 0.000 0.449 143 D N -0.017 120.366 120.400 -0.029 0.000 2.123 143 D HA -0.100 4.540 4.640 0.000 0.000 0.196 143 D C 2.022 178.301 176.300 -0.036 0.000 0.992 143 D CA 1.158 55.139 54.000 -0.030 0.000 0.833 143 D CB -0.555 40.227 40.800 -0.030 0.000 0.954 143 D HN 0.173 nan 8.370 nan 0.000 0.455 144 T N 0.594 115.124 114.554 -0.039 0.000 2.777 144 T HA -0.090 4.261 4.350 0.000 0.000 0.266 144 T C 2.016 176.686 174.700 -0.050 0.000 1.040 144 T CA 1.430 63.502 62.100 -0.048 0.000 1.141 144 T CB -0.278 68.561 68.868 -0.047 0.000 0.868 144 T HN 0.202 nan 8.240 nan 0.000 0.444 145 A N 1.454 124.248 122.820 -0.043 0.000 1.940 145 A HA -0.169 4.151 4.320 0.000 0.000 0.219 145 A C 2.059 179.616 177.584 -0.045 0.000 1.176 145 A CA 2.168 54.179 52.037 -0.043 0.000 0.631 145 A CB -0.816 18.162 19.000 -0.036 0.000 0.814 145 A HN 0.561 nan 8.150 nan 0.000 0.446 146 D N -0.347 120.029 120.400 -0.040 0.000 2.117 146 D HA -0.107 4.533 4.640 0.000 0.000 0.198 146 D C 1.729 178.006 176.300 -0.039 0.000 0.982 146 D CA 1.335 55.313 54.000 -0.036 0.000 0.828 146 D CB -0.193 40.590 40.800 -0.028 0.000 0.967 146 D HN 0.478 nan 8.370 nan 0.000 0.464 147 I N 0.081 120.626 120.570 -0.043 0.000 2.226 147 I HA -0.239 3.931 4.170 0.000 0.000 0.245 147 I C 2.214 178.284 176.117 -0.078 0.000 1.100 147 I CA 0.743 62.017 61.300 -0.044 0.000 1.374 147 I CB -0.204 37.763 38.000 -0.055 0.000 1.057 147 I HN 0.151 nan 8.210 nan 0.000 0.413 148 L N -0.171 120.996 121.223 -0.092 0.000 2.141 148 L HA -0.172 4.168 4.340 0.000 0.000 0.209 148 L C 2.550 179.356 176.870 -0.107 0.000 1.094 148 L CA 1.278 56.051 54.840 -0.112 0.000 0.763 148 L CB -0.932 41.075 42.059 -0.087 0.000 0.908 148 L HN 0.242 nan 8.230 nan 0.000 0.437 149 T N -0.059 114.444 114.554 -0.084 0.000 2.777 149 T HA -0.123 4.227 4.350 0.000 0.000 0.266 149 T C 2.077 176.718 174.700 -0.098 0.000 1.040 149 T CA 1.284 63.336 62.100 -0.081 0.000 1.141 149 T CB -0.197 68.636 68.868 -0.059 0.000 0.868 149 T HN 0.433 nan 8.240 nan 0.000 0.444 150 A N 1.466 124.240 122.820 -0.077 0.000 1.902 150 A HA 0.167 4.487 4.320 0.000 0.000 0.217 150 A C 2.629 180.088 177.584 -0.207 0.000 1.181 150 A CA 1.800 53.810 52.037 -0.044 0.000 0.623 150 A CB -1.067 17.974 19.000 0.069 0.000 0.818 150 A HN 0.500 nan 8.150 nan 0.000 0.443 151 A N -0.860 121.714 122.820 -0.411 0.000 1.902 151 A HA -0.095 4.226 4.320 0.000 0.000 0.217 151 A C 2.486 179.839 177.584 -0.385 0.000 1.181 151 A CA 2.137 53.701 52.037 -0.788 0.000 0.623 151 A CB -0.949 17.759 19.000 -0.488 0.000 0.818 151 A HN 0.566 nan 8.150 nan 0.000 0.443 152 S N -0.679 114.889 115.700 -0.219 0.000 2.368 152 S HA -0.180 4.290 4.470 0.000 0.000 0.225 152 S C 2.182 176.656 174.600 -0.211 0.000 1.030 152 S CA 1.433 59.534 58.200 -0.166 0.000 0.999 152 S CB -0.343 62.791 63.200 -0.111 0.000 0.844 152 S HN 0.604 nan 8.310 nan 0.000 0.459 153 R N 0.511 120.888 120.500 -0.206 0.000 2.091 153 R HA -0.071 4.269 4.340 0.000 0.000 0.238 153 R C 1.972 178.084 176.300 -0.314 0.000 1.136 153 R CA 1.715 57.692 56.100 -0.205 0.000 0.959 153 R CB -0.375 29.838 30.300 -0.145 0.000 0.856 153 R HN 0.415 nan 8.270 nan 0.000 0.437 154 D N 0.235 120.385 120.400 -0.416 0.000 2.097 154 D HA -0.100 4.540 4.640 0.000 0.000 0.197 154 D C 1.919 177.516 176.300 -1.173 0.000 0.984 154 D CA 0.751 54.263 54.000 -0.814 0.000 0.826 154 D CB -0.060 40.353 40.800 -0.645 0.000 0.973 154 D HN 0.017 nan 8.370 nan 0.000 0.460 155 L N 1.153 121.968 121.223 -0.679 0.000 2.042 155 L HA -0.182 4.159 4.340 0.000 0.000 0.210 155 L C 1.724 178.450 176.870 -0.241 0.000 1.076 155 L CA 1.665 56.253 54.840 -0.419 0.000 0.749 155 L CB -0.881 41.010 42.059 -0.280 0.000 0.893 155 L HN 0.031 nan 8.230 nan 0.000 0.432 156 D N -0.555 119.710 120.400 -0.226 0.000 2.144 156 D HA -0.181 4.459 4.640 0.000 0.000 0.200 156 D C 2.173 178.436 176.300 -0.062 0.000 0.978 156 D CA 0.900 54.833 54.000 -0.111 0.000 0.833 156 D CB 0.078 40.804 40.800 -0.123 0.000 0.961 156 D HN 0.257 nan 8.370 nan 0.000 0.470 157 K N -0.173 120.116 120.400 -0.186 0.000 2.026 157 K HA -0.130 4.190 4.320 0.000 0.000 0.208 157 K C 1.898 178.493 176.600 -0.009 0.000 1.048 157 K CA 0.901 57.140 56.287 -0.080 0.000 0.929 157 K CB -0.092 32.251 32.500 -0.262 0.000 0.713 157 K HN -0.033 nan 8.250 nan 0.000 0.439 158 F N 1.240 120.991 119.950 -0.333 0.000 2.146 158 F HA -0.140 4.387 4.527 0.000 0.000 0.298 158 F C 2.189 177.876 175.800 -0.189 0.000 1.096 158 F CA 0.483 58.129 58.000 -0.590 0.000 1.275 158 F CB -1.196 37.248 39.000 -0.927 0.000 1.008 158 F HN 0.085 nan 8.300 nan 0.000 0.480 159 L N -0.416 120.908 121.223 0.169 0.000 2.017 159 L HA -0.196 4.144 4.340 0.000 0.000 0.208 159 L C 2.288 179.297 176.870 0.232 0.000 1.073 159 L CA 1.733 56.675 54.840 0.172 0.000 0.745 159 L CB -1.219 40.941 42.059 0.169 0.000 0.894 159 L HN 0.302 nan 8.230 nan 0.000 0.432 160 W N -0.310 121.033 121.300 0.072 0.000 2.335 160 W HA -0.265 4.395 4.660 0.000 0.000 0.311 160 W C 2.203 178.890 176.519 0.280 0.000 1.213 160 W CA 1.620 59.040 57.345 0.125 0.000 1.274 160 W CB -0.771 28.733 29.460 0.073 0.000 1.148 160 W HN 0.166 nan 8.180 nan 0.000 0.498 161 F N 0.747 120.611 119.950 -0.143 0.000 2.126 161 F HA -0.209 4.318 4.527 0.000 0.000 0.299 161 F C 2.364 178.076 175.800 -0.148 0.000 1.096 161 F CA 1.508 59.331 58.000 -0.295 0.000 1.255 161 F CB -1.409 37.623 39.000 0.052 0.000 0.997 161 F HN -0.079 nan 8.300 nan 0.000 0.479 162 I N -0.226 120.444 120.570 0.167 0.000 2.142 162 I HA -0.282 3.888 4.170 0.000 0.000 0.240 162 I C 2.260 178.386 176.117 0.016 0.000 1.078 162 I CA 1.438 62.763 61.300 0.042 0.000 1.343 162 I CB -0.510 37.472 38.000 -0.030 0.000 1.046 162 I HN 0.113 nan 8.210 nan 0.000 0.405 163 E N 0.036 120.269 120.200 0.055 0.000 2.110 163 E HA -0.225 4.125 4.350 0.000 0.000 0.193 163 E C 2.251 178.866 176.600 0.025 0.000 0.988 163 E CA 1.455 57.891 56.400 0.060 0.000 0.804 163 E CB -0.221 29.548 29.700 0.115 0.000 0.745 163 E HN 0.546 nan 8.360 nan 0.000 0.458 164 C N 1.385 120.667 119.300 -0.030 0.000 2.437 164 C HA -0.014 4.446 4.460 0.000 0.000 0.283 164 C C 1.937 176.868 174.990 -0.098 0.000 1.424 164 C CA 0.191 59.159 59.018 -0.083 0.000 1.782 164 C CB -1.003 26.596 27.740 -0.237 0.000 1.833 164 C HN 0.397 nan 8.230 nan 0.000 0.532 165 N N 0.572 119.212 118.700 -0.099 0.000 2.353 165 N HA 0.203 4.943 4.740 0.000 0.000 0.185 165 N C 0.209 175.693 175.510 -0.044 0.000 1.098 165 N CA 0.359 53.352 53.050 -0.094 0.000 0.872 165 N CB 0.232 38.647 38.487 -0.120 0.000 0.970 165 N HN 0.510 nan 8.380 nan 0.000 0.467 166 I N 2.012 122.571 120.570 -0.019 0.000 2.416 166 I HA 0.029 4.199 4.170 0.000 0.000 0.288 166 I C 0.856 176.976 176.117 0.003 0.000 1.051 166 I CA -0.159 61.143 61.300 0.002 0.000 1.375 166 I CB 0.813 38.824 38.000 0.018 0.000 1.407 166 I HN -0.087 nan 8.210 nan 0.000 0.516 167 E N 0.000 120.203 120.200 0.005 0.000 2.725 167 E HA 0.000 4.350 4.350 0.000 0.000 0.291 167 E CA 0.000 56.403 56.400 0.005 0.000 0.976 167 E CB 0.000 29.703 29.700 0.005 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440