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 3exz_1_C DATA FIRST_RESID 16 DATA SEQUENCE LFLEDLAVGD RFDSARHRVE AAAIKAFAGE FDPQPFHLDE EAARHSLFGG DATA SEQUENCE LAASGWHTAA ITXRLLVTSG LPLAQGIIGA GTELSWPNPT RPGDELHVET DATA SEQUENCE TVLAITPSKS RPDRAIVTCQ SDTLNQRGEV VQRSTAKVVV FRR 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 L HA 0.000 nan 4.340 nan 0.000 0.249 16 L C 0.000 176.756 176.870 -0.190 0.000 1.165 16 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 16 L CB 0.000 42.024 42.059 -0.058 0.000 0.961 17 F N 2.275 122.244 119.950 0.033 0.000 2.835 17 F HA 0.469 4.996 4.527 0.000 0.000 0.373 17 F C 0.995 176.829 175.800 0.058 0.000 1.209 17 F CA -0.664 57.365 58.000 0.048 0.000 1.082 17 F CB 1.005 40.038 39.000 0.053 0.000 1.472 17 F HN 0.313 nan 8.300 nan 0.000 0.519 18 L N 0.279 121.685 121.223 0.305 0.000 2.265 18 L HA -0.168 4.172 4.340 0.000 0.000 0.215 18 L C 1.581 178.536 176.870 0.141 0.000 1.117 18 L CA 1.497 56.443 54.840 0.177 0.000 0.782 18 L CB -0.205 41.945 42.059 0.151 0.000 0.914 18 L HN 0.642 nan 8.230 nan 0.000 0.441 19 E N -0.382 119.911 120.200 0.154 0.000 2.112 19 E HA -0.169 4.181 4.350 0.000 0.000 0.190 19 E C 1.509 178.172 176.600 0.104 0.000 0.979 19 E CA 1.203 57.665 56.400 0.103 0.000 0.814 19 E CB -0.148 29.599 29.700 0.077 0.000 0.762 19 E HN 0.481 nan 8.360 nan 0.000 0.460 20 D N 0.405 120.888 120.400 0.138 0.000 2.363 20 D HA -0.020 4.620 4.640 0.000 0.000 0.220 20 D C 0.255 176.636 176.300 0.134 0.000 0.994 20 D CA 0.442 54.520 54.000 0.130 0.000 0.890 20 D CB 0.284 41.176 40.800 0.153 0.000 0.906 20 D HN 0.189 nan 8.370 nan 0.000 0.530 21 L N 0.484 121.785 121.223 0.131 0.000 2.343 21 L HA 0.608 4.948 4.340 0.000 0.000 0.275 21 L C -0.040 176.884 176.870 0.089 0.000 1.056 21 L CA -0.605 54.316 54.840 0.135 0.000 0.804 21 L CB 1.769 43.911 42.059 0.139 0.000 1.203 21 L HN -0.139 nan 8.230 nan 0.000 0.440 22 A N 1.922 124.786 122.820 0.072 0.000 2.582 22 A HA 0.513 4.833 4.320 0.000 0.000 0.297 22 A C -0.844 176.751 177.584 0.018 0.000 1.059 22 A CA -0.604 51.456 52.037 0.039 0.000 0.705 22 A CB 0.972 19.987 19.000 0.025 0.000 1.279 22 A HN 0.291 nan 8.150 nan 0.000 0.404 23 V N 1.628 121.551 119.914 0.014 0.000 2.832 23 V HA 0.270 4.390 4.120 0.000 0.000 0.299 23 V C 1.814 177.895 176.094 -0.021 0.000 1.201 23 V CA 2.462 64.762 62.300 0.001 0.000 1.325 23 V CB 0.264 32.087 31.823 0.000 0.000 0.871 23 V HN 2.618 nan 8.190 nan 0.000 0.509 24 G N 3.261 112.040 108.800 -0.035 0.000 2.258 24 G HA2 -0.202 3.758 3.960 0.000 0.000 0.233 24 G HA3 -0.202 3.758 3.960 0.000 0.000 0.233 24 G C -0.026 174.807 174.900 -0.112 0.000 1.006 24 G CA 0.054 45.119 45.100 -0.059 0.000 0.620 24 G HN 0.716 nan 8.290 nan 0.000 0.511 25 D N 1.775 122.089 120.400 -0.143 0.000 2.426 25 D HA 0.343 4.983 4.640 0.000 0.000 0.261 25 D C 1.019 177.018 176.300 -0.500 0.000 1.245 25 D CA 0.508 54.318 54.000 -0.317 0.000 0.917 25 D CB 0.422 41.041 40.800 -0.302 0.000 1.123 25 D HN 0.424 nan 8.370 nan 0.000 0.508 26 R N 1.911 122.112 120.500 -0.500 0.000 2.404 26 R HA 0.516 4.856 4.340 0.000 0.000 0.291 26 R C -0.377 175.519 176.300 -0.673 0.000 1.025 26 R CA -0.420 55.430 56.100 -0.417 0.000 0.991 26 R CB 0.833 31.018 30.300 -0.192 0.000 1.053 26 R HN 0.237 nan 8.270 nan 0.000 0.479 27 F N -0.346 119.609 119.950 0.008 0.000 2.654 27 F HA 0.477 5.004 4.527 0.000 0.000 0.334 27 F C -0.110 175.702 175.800 0.021 0.000 1.078 27 F CA -0.755 57.251 58.000 0.011 0.000 0.986 27 F CB 1.729 40.732 39.000 0.005 0.000 1.362 27 F HN 0.282 nan 8.300 nan 0.000 0.498 28 D N -0.279 120.269 120.400 0.246 0.000 2.886 28 D HA 0.312 4.952 4.640 0.000 0.000 0.216 28 D C -1.319 175.058 176.300 0.128 0.000 1.256 28 D CA -0.083 54.013 54.000 0.159 0.000 0.844 28 D CB 2.387 43.259 40.800 0.120 0.000 1.669 28 D HN 0.562 nan 8.370 nan 0.000 0.513 29 S N 1.067 116.838 115.700 0.118 0.000 2.758 29 S HA 0.883 5.353 4.470 0.000 0.000 0.292 29 S C 0.428 175.082 174.600 0.090 0.000 1.131 29 S CA -0.511 57.741 58.200 0.086 0.000 0.997 29 S CB 1.541 64.783 63.200 0.071 0.000 1.111 29 S HN 0.552 nan 8.310 nan 0.000 0.552 30 A N 0.728 123.590 122.820 0.070 0.000 2.292 30 A HA 0.651 4.971 4.320 0.000 0.000 0.265 30 A C 0.261 177.905 177.584 0.099 0.000 1.133 30 A CA -0.318 51.757 52.037 0.063 0.000 0.807 30 A CB -0.215 18.817 19.000 0.053 0.000 1.102 30 A HN 0.808 nan 8.150 nan 0.000 0.502 31 R N -1.205 119.344 120.500 0.082 0.000 2.573 31 R HA 0.613 4.953 4.340 0.000 0.000 0.272 31 R C -0.719 175.669 176.300 0.147 0.000 1.009 31 R CA -0.197 55.971 56.100 0.114 0.000 1.059 31 R CB 0.983 31.311 30.300 0.047 0.000 1.112 31 R HN 0.891 nan 8.270 nan 0.000 0.517 32 H N -0.211 118.884 119.070 0.042 0.000 3.017 32 H HA 0.364 4.920 4.556 0.000 0.000 0.340 32 H C -1.256 174.081 175.328 0.015 0.000 1.014 32 H CA -0.734 55.328 56.048 0.023 0.000 1.341 32 H CB 0.943 30.713 29.762 0.013 0.000 1.739 32 H HN 0.442 nan 8.280 nan 0.000 0.506 33 R N 4.321 124.531 120.500 -0.483 0.000 2.308 33 R HA 0.466 4.806 4.340 0.000 0.000 0.305 33 R C -1.212 174.819 176.300 -0.449 0.000 1.053 33 R CA -0.620 55.286 56.100 -0.323 0.000 0.957 33 R CB 0.812 30.997 30.300 -0.192 0.000 1.022 33 R HN 0.419 nan 8.270 nan 0.000 0.461 34 V N 4.998 124.814 119.914 -0.163 0.000 2.333 34 V HA 0.183 4.303 4.120 0.000 0.000 0.274 34 V C -0.155 175.926 176.094 -0.021 0.000 1.028 34 V CA -0.412 61.857 62.300 -0.052 0.000 0.851 34 V CB 1.094 32.911 31.823 -0.011 0.000 1.000 34 V HN 0.847 nan 8.190 nan 0.000 0.456 35 E N 2.714 122.917 120.200 0.005 0.000 2.283 35 E HA 0.517 4.867 4.350 0.000 0.000 0.271 35 E C 1.089 177.725 176.600 0.060 0.000 1.031 35 E CA -0.047 56.366 56.400 0.023 0.000 0.868 35 E CB 1.618 31.328 29.700 0.017 0.000 1.094 35 E HN 0.687 nan 8.360 nan 0.000 0.401 36 A N 2.371 125.220 122.820 0.049 0.000 2.019 36 A HA -0.193 4.127 4.320 0.000 0.000 0.219 36 A C 2.054 179.680 177.584 0.069 0.000 1.164 36 A CA 1.937 54.009 52.037 0.059 0.000 0.644 36 A CB -0.613 18.413 19.000 0.044 0.000 0.805 36 A HN 0.668 nan 8.150 nan 0.000 0.449 37 A N -0.191 122.665 122.820 0.060 0.000 1.898 37 A HA 0.220 4.540 4.320 0.000 0.000 0.216 37 A C 2.464 180.095 177.584 0.078 0.000 1.181 37 A CA 1.818 53.889 52.037 0.056 0.000 0.620 37 A CB -0.883 18.143 19.000 0.043 0.000 0.819 37 A HN 1.005 nan 8.150 nan 0.000 0.442 38 A N -0.230 122.659 122.820 0.115 0.000 1.969 38 A HA -0.005 4.315 4.320 0.000 0.000 0.218 38 A C 2.087 179.793 177.584 0.203 0.000 1.169 38 A CA 1.284 53.424 52.037 0.171 0.000 0.635 38 A CB -0.538 18.608 19.000 0.242 0.000 0.810 38 A HN 0.483 nan 8.150 nan 0.000 0.445 39 I N -0.405 120.300 120.570 0.224 0.000 2.163 39 I HA -0.289 3.881 4.170 0.000 0.000 0.243 39 I C 2.289 178.479 176.117 0.122 0.000 1.085 39 I CA 1.715 63.154 61.300 0.231 0.000 1.347 39 I CB -0.178 37.921 38.000 0.165 0.000 1.044 39 I HN 0.305 nan 8.210 nan 0.000 0.408 40 K N 0.519 120.971 120.400 0.086 0.000 2.296 40 K HA 0.017 4.337 4.320 0.000 0.000 0.200 40 K C 2.087 178.698 176.600 0.019 0.000 1.048 40 K CA 0.979 57.298 56.287 0.053 0.000 0.966 40 K CB -0.068 32.454 32.500 0.036 0.000 0.754 40 K HN 0.285 nan 8.250 nan 0.000 0.466 41 A N 1.086 123.919 122.820 0.021 0.000 1.872 41 A HA -0.111 4.209 4.320 0.000 0.000 0.214 41 A C 1.954 179.508 177.584 -0.049 0.000 1.187 41 A CA 0.843 52.871 52.037 -0.016 0.000 0.614 41 A CB -0.592 18.415 19.000 0.012 0.000 0.826 41 A HN 0.329 nan 8.150 nan 0.000 0.442 42 F N 0.982 120.806 119.950 -0.210 0.000 2.134 42 F HA -0.043 4.484 4.527 0.000 0.000 0.299 42 F C 2.482 178.215 175.800 -0.112 0.000 1.097 42 F CA 1.402 59.264 58.000 -0.230 0.000 1.264 42 F CB -0.195 38.360 39.000 -0.742 0.000 1.001 42 F HN 0.241 nan 8.300 nan 0.000 0.479 43 A N 0.237 123.154 122.820 0.161 0.000 1.930 43 A HA -0.025 4.295 4.320 0.000 0.000 0.217 43 A C 2.423 179.987 177.584 -0.033 0.000 1.175 43 A CA 1.469 53.584 52.037 0.130 0.000 0.627 43 A CB -1.792 17.299 19.000 0.153 0.000 0.815 43 A HN 0.507 nan 8.150 nan 0.000 0.443 44 G N -0.604 108.145 108.800 -0.086 0.000 2.432 44 G HA2 -0.223 3.737 3.960 0.000 0.000 0.219 44 G HA3 -0.223 3.737 3.960 0.000 0.000 0.219 44 G C 1.465 176.218 174.900 -0.246 0.000 1.135 44 G CA 1.194 46.214 45.100 -0.133 0.000 0.767 44 G HN 0.672 nan 8.290 nan 0.000 0.550 45 E N -1.090 118.863 120.200 -0.411 0.000 2.140 45 E HA 0.150 4.500 4.350 0.000 0.000 0.191 45 E C 1.463 177.507 176.600 -0.927 0.000 0.973 45 E CA 0.276 56.224 56.400 -0.752 0.000 0.829 45 E CB 0.008 29.056 29.700 -1.087 0.000 0.781 45 E HN 0.507 nan 8.360 nan 0.000 0.466 46 F N -0.895 118.821 119.950 -0.390 0.000 2.789 46 F HA 0.286 4.813 4.527 -0.000 0.000 0.320 46 F C 0.489 176.218 175.800 -0.119 0.000 1.079 46 F CA -0.494 57.297 58.000 -0.347 0.000 1.205 46 F CB 1.326 39.909 39.000 -0.695 0.000 1.046 46 F HN -0.135 nan 8.300 nan 0.000 0.586 47 D N 0.513 120.982 120.400 0.116 0.000 2.968 47 D HA 0.203 4.843 4.640 0.000 0.000 0.301 47 D C -2.674 173.690 176.300 0.107 0.000 1.226 47 D CA -1.637 52.477 54.000 0.191 0.000 0.746 47 D CB 0.789 41.797 40.800 0.347 0.000 1.278 47 D HN -0.106 nan 8.370 nan 0.000 0.544 48 P HA 0.028 nan 4.420 nan 0.000 0.238 48 P C -0.466 176.768 177.300 -0.110 0.000 1.649 48 P CA 0.442 63.510 63.100 -0.053 0.000 0.960 48 P CB -0.297 31.361 31.700 -0.071 0.000 1.911 49 Q N 0.813 120.505 119.800 -0.181 0.000 2.309 49 Q HA 0.255 4.595 4.340 0.000 0.000 0.264 49 Q C -1.758 173.903 176.000 -0.565 0.000 1.008 49 Q CA -2.319 53.197 55.803 -0.479 0.000 0.853 49 Q CB 1.431 29.642 28.738 -0.878 0.000 1.314 49 Q HN 0.013 nan 8.270 nan 0.000 0.448 50 P HA -0.227 nan 4.420 nan 0.000 0.216 50 P C 0.650 177.790 177.300 -0.266 0.000 1.154 50 P CA 1.605 64.526 63.100 -0.298 0.000 0.865 50 P CB -0.011 31.586 31.700 -0.172 0.000 0.789 51 F N -3.300 116.546 119.950 -0.172 0.000 2.699 51 F HA 0.014 4.541 4.527 0.000 0.000 0.298 51 F C 1.639 177.232 175.800 -0.344 0.000 1.154 51 F CA 0.855 58.704 58.000 -0.251 0.000 1.457 51 F CB -1.595 37.257 39.000 -0.247 0.000 1.106 51 F HN 0.142 nan 8.300 nan 0.000 0.585 52 H N -0.619 118.368 119.070 -0.139 0.000 2.827 52 H HA 0.362 4.918 4.556 0.000 0.000 0.269 52 H C 1.472 176.770 175.328 -0.050 0.000 1.031 52 H CA 0.005 56.008 56.048 -0.075 0.000 1.202 52 H CB 0.509 30.234 29.762 -0.062 0.000 1.511 52 H HN 0.299 nan 8.280 nan 0.000 0.517 53 L N -0.638 120.593 121.223 0.013 0.000 2.577 53 L HA 0.169 4.509 4.340 0.000 0.000 0.225 53 L C 0.026 176.900 176.870 0.007 0.000 1.053 53 L CA 0.159 55.001 54.840 0.004 0.000 0.866 53 L CB 0.876 42.911 42.059 -0.039 0.000 1.132 53 L HN 0.108 nan 8.230 nan 0.000 0.486 54 D N -0.049 120.354 120.400 0.005 0.000 2.593 54 D HA 0.112 4.752 4.640 0.000 0.000 0.251 54 D C 0.403 176.732 176.300 0.048 0.000 1.140 54 D CA -0.134 53.879 54.000 0.021 0.000 0.855 54 D CB 2.521 43.326 40.800 0.008 0.000 1.267 54 D HN -0.093 nan 8.370 nan 0.000 0.532 55 E N 2.389 122.619 120.200 0.050 0.000 2.097 55 E HA -0.236 4.114 4.350 0.000 0.000 0.196 55 E C 1.843 178.492 176.600 0.081 0.000 1.000 55 E CA 2.403 58.839 56.400 0.060 0.000 0.804 55 E CB 0.270 29.999 29.700 0.048 0.000 0.740 55 E HN 0.703 nan 8.360 nan 0.000 0.454 56 E N -0.071 120.180 120.200 0.086 0.000 2.072 56 E HA 0.044 4.394 4.350 0.000 0.000 0.190 56 E C 2.030 178.753 176.600 0.206 0.000 0.982 56 E CA 1.190 57.670 56.400 0.134 0.000 0.803 56 E CB -0.900 28.862 29.700 0.102 0.000 0.755 56 E HN 0.362 nan 8.360 nan 0.000 0.453 57 A N 0.604 123.506 122.820 0.136 0.000 2.015 57 A HA 0.369 4.689 4.320 0.000 0.000 0.219 57 A C 2.697 180.405 177.584 0.207 0.000 1.163 57 A CA 1.894 54.020 52.037 0.147 0.000 0.646 57 A CB -0.412 18.628 19.000 0.066 0.000 0.806 57 A HN 0.865 nan 8.150 nan 0.000 0.448 58 A N 0.906 123.833 122.820 0.177 0.000 1.929 58 A HA -0.095 4.225 4.320 0.000 0.000 0.216 58 A C 2.175 179.864 177.584 0.175 0.000 1.176 58 A CA 1.280 53.438 52.037 0.202 0.000 0.628 58 A CB -0.454 18.633 19.000 0.144 0.000 0.816 58 A HN 0.689 nan 8.150 nan 0.000 0.444 59 R N -0.973 119.599 120.500 0.120 0.000 2.189 59 R HA -0.109 4.231 4.340 0.000 0.000 0.223 59 R C 0.505 176.761 176.300 -0.073 0.000 1.092 59 R CA 1.723 57.830 56.100 0.012 0.000 0.989 59 R CB -0.653 29.617 30.300 -0.049 0.000 0.876 59 R HN 0.563 nan 8.270 nan 0.000 0.457 60 H N 0.763 119.879 119.070 0.077 0.000 2.568 60 H HA 0.215 4.771 4.556 0.000 0.000 0.302 60 H C -0.157 175.218 175.328 0.077 0.000 1.065 60 H CA 0.229 56.315 56.048 0.065 0.000 1.140 60 H CB 0.417 30.213 29.762 0.058 0.000 1.474 60 H HN 0.378 nan 8.280 nan 0.000 0.545 61 S N -1.602 114.192 115.700 0.157 0.000 2.740 61 S HA 0.232 4.702 4.470 0.000 0.000 0.300 61 S C 0.954 175.555 174.600 0.002 0.000 1.147 61 S CA -0.931 57.341 58.200 0.119 0.000 0.871 61 S CB 0.893 64.228 63.200 0.226 0.000 1.173 61 S HN 0.171 nan 8.310 nan 0.000 0.510 62 L N -0.265 120.875 121.223 -0.138 0.000 2.263 62 L HA -0.105 4.235 4.340 0.000 0.000 0.216 62 L C 1.575 178.224 176.870 -0.368 0.000 1.111 62 L CA 1.670 56.328 54.840 -0.303 0.000 0.773 62 L CB -0.711 41.042 42.059 -0.509 0.000 0.906 62 L HN 0.665 nan 8.230 nan 0.000 0.439 63 F N -0.330 119.525 119.950 -0.157 0.000 2.473 63 F HA 0.143 4.670 4.527 0.000 0.000 0.294 63 F C 1.860 177.632 175.800 -0.046 0.000 1.103 63 F CA 0.589 58.529 58.000 -0.100 0.000 1.442 63 F CB -0.531 38.410 39.000 -0.098 0.000 1.097 63 F HN 0.147 nan 8.300 nan 0.000 0.547 64 G N 0.900 109.773 108.800 0.122 0.000 2.371 64 G HA2 0.145 4.105 3.960 0.000 0.000 0.299 64 G HA3 0.145 4.105 3.960 0.000 0.000 0.299 64 G C 0.413 175.359 174.900 0.076 0.000 1.014 64 G CA 0.301 45.435 45.100 0.057 0.000 1.097 64 G HN 1.084 nan 8.290 nan 0.000 0.512 65 G N -1.247 107.621 108.800 0.113 0.000 2.348 65 G HA2 0.326 4.286 3.960 0.000 0.000 0.606 65 G HA3 0.326 4.286 3.960 0.000 0.000 0.606 65 G C -0.233 174.732 174.900 0.108 0.000 1.466 65 G CA -0.506 44.650 45.100 0.093 0.000 0.950 65 G HN 1.175 nan 8.290 nan 0.000 0.657 66 L N 0.533 121.805 121.223 0.081 0.000 2.653 66 L HA 0.336 4.676 4.340 0.000 0.000 0.288 66 L C 0.910 177.815 176.870 0.057 0.000 1.243 66 L CA 1.370 56.252 54.840 0.070 0.000 0.906 66 L CB 0.248 42.345 42.059 0.063 0.000 1.154 66 L HN 1.434 nan 8.230 nan 0.000 0.498 67 A N 4.585 127.424 122.820 0.031 0.000 2.475 67 A HA 0.774 5.094 4.320 0.000 0.000 0.301 67 A C -0.439 177.148 177.584 0.004 0.000 1.059 67 A CA -0.265 51.766 52.037 -0.010 0.000 0.710 67 A CB 1.492 20.397 19.000 -0.159 0.000 1.288 67 A HN 0.873 nan 8.150 nan 0.000 0.408 68 A N 0.854 123.626 122.820 -0.080 0.000 2.388 68 A HA 0.579 4.899 4.320 0.000 0.000 0.257 68 A C 0.821 178.128 177.584 -0.462 0.000 1.095 68 A CA 0.502 52.440 52.037 -0.166 0.000 0.791 68 A CB 0.045 18.942 19.000 -0.172 0.000 1.029 68 A HN 1.898 nan 8.150 nan 0.000 0.489 69 S N 1.568 116.873 115.700 -0.658 0.000 2.560 69 S HA 0.289 4.759 4.470 0.000 0.000 0.284 69 S C 1.621 175.904 174.600 -0.529 0.000 1.327 69 S CA 0.080 57.811 58.200 -0.782 0.000 1.055 69 S CB 0.526 63.555 63.200 -0.284 0.000 0.868 69 S HN 1.274 nan 8.310 nan 0.000 0.506 70 G N 3.436 111.777 108.800 -0.765 0.000 2.469 70 G HA2 -0.230 3.730 3.960 0.000 0.000 0.219 70 G HA3 -0.230 3.730 3.960 0.000 0.000 0.219 70 G C 0.926 175.322 174.900 -0.840 0.000 1.150 70 G CA 0.830 45.083 45.100 -1.411 0.000 0.763 70 G HN 0.913 nan 8.290 nan 0.000 0.561 71 W N -0.704 120.420 121.300 -0.293 0.000 2.465 71 W HA 0.085 4.745 4.660 0.000 0.000 0.268 71 W C 2.366 178.727 176.519 -0.263 0.000 1.242 71 W CA 0.548 57.868 57.345 -0.042 0.000 1.248 71 W CB -0.171 29.374 29.460 0.142 0.000 1.118 71 W HN 0.272 nan 8.180 nan 0.000 0.587 72 H N 0.061 118.748 119.070 -0.639 0.000 2.333 72 H HA -0.077 4.479 4.556 0.000 0.000 0.302 72 H C 1.992 177.000 175.328 -0.533 0.000 1.075 72 H CA 2.177 57.452 56.048 -1.288 0.000 1.348 72 H CB -0.580 28.487 29.762 -1.158 0.000 1.393 72 H HN -0.164 nan 8.280 nan 0.000 0.509 73 T N 0.678 115.012 114.554 -0.367 0.000 2.746 73 T HA -0.115 4.235 4.350 0.000 0.000 0.267 73 T C 2.236 176.890 174.700 -0.077 0.000 1.039 73 T CA 1.487 63.448 62.100 -0.231 0.000 1.142 73 T CB -0.687 68.118 68.868 -0.105 0.000 0.866 73 T HN 0.495 nan 8.240 nan 0.000 0.444 74 A N 1.471 124.312 122.820 0.036 0.000 1.902 74 A HA 0.140 4.460 4.320 0.000 0.000 0.217 74 A C 2.647 180.272 177.584 0.069 0.000 1.181 74 A CA 1.859 53.971 52.037 0.125 0.000 0.623 74 A CB -1.095 18.073 19.000 0.281 0.000 0.818 74 A HN 0.518 nan 8.150 nan 0.000 0.443 75 A N -0.102 122.742 122.820 0.040 0.000 1.873 75 A HA -0.041 4.279 4.320 0.000 0.000 0.215 75 A C 2.117 179.686 177.584 -0.025 0.000 1.186 75 A CA 1.416 53.483 52.037 0.049 0.000 0.616 75 A CB -0.609 18.463 19.000 0.120 0.000 0.823 75 A HN 0.476 nan 8.150 nan 0.000 0.442 76 I N -0.020 120.480 120.570 -0.116 0.000 2.208 76 I HA -0.184 3.986 4.170 0.000 0.000 0.245 76 I C 1.399 177.426 176.117 -0.150 0.000 1.097 76 I CA 0.831 62.003 61.300 -0.214 0.000 1.363 76 I CB -0.776 37.028 38.000 -0.326 0.000 1.051 76 I HN 0.214 nan 8.210 nan 0.000 0.413 80 L N 1.858 123.050 121.223 -0.051 0.000 2.042 80 L HA -0.171 4.169 4.340 0.000 0.000 0.210 80 L C 2.227 179.085 176.870 -0.019 0.000 1.076 80 L CA 1.282 56.109 54.840 -0.022 0.000 0.749 80 L CB -0.451 41.604 42.059 -0.007 0.000 0.893 80 L HN 0.212 nan 8.230 nan 0.000 0.432 81 L N -0.673 120.534 121.223 -0.027 0.000 2.042 81 L HA -0.198 4.142 4.340 0.000 0.000 0.210 81 L C 2.418 179.255 176.870 -0.054 0.000 1.076 81 L CA 1.512 56.330 54.840 -0.037 0.000 0.749 81 L CB -0.664 41.374 42.059 -0.036 0.000 0.893 81 L HN -0.009 nan 8.230 nan 0.000 0.432 82 V N -1.025 118.862 119.914 -0.045 0.000 2.323 82 V HA -0.244 3.876 4.120 0.000 0.000 0.244 82 V C 2.539 178.604 176.094 -0.048 0.000 1.041 82 V CA 2.020 64.289 62.300 -0.051 0.000 1.025 82 V CB -1.048 30.753 31.823 -0.037 0.000 0.656 82 V HN 0.695 nan 8.190 nan 0.000 0.451 83 T N -2.034 112.501 114.554 -0.032 0.000 2.942 83 T HA -0.060 4.290 4.350 0.000 0.000 0.265 83 T C 1.502 176.190 174.700 -0.020 0.000 1.062 83 T CA 1.557 63.644 62.100 -0.022 0.000 1.139 83 T CB 0.061 68.925 68.868 -0.007 0.000 0.883 83 T HN 0.612 nan 8.240 nan 0.000 0.468 84 S N -1.376 114.313 115.700 -0.019 0.000 2.456 84 S HA 0.344 4.814 4.470 0.000 0.000 0.282 84 S C 2.098 176.691 174.600 -0.012 0.000 1.057 84 S CA 0.326 58.520 58.200 -0.011 0.000 1.321 84 S CB -0.711 62.497 63.200 0.013 0.000 1.117 84 S HN 0.524 nan 8.310 nan 0.000 0.584 85 G N 1.725 110.517 108.800 -0.014 0.000 2.418 85 G HA2 0.179 4.139 3.960 0.000 0.000 0.217 85 G HA3 0.179 4.139 3.960 0.000 0.000 0.217 85 G C 0.444 175.305 174.900 -0.065 0.000 1.158 85 G CA 0.723 45.821 45.100 -0.002 0.000 0.771 85 G HN 0.496 nan 8.290 nan 0.000 0.545 86 L N 1.012 122.137 121.223 -0.163 0.000 2.485 86 L HA 0.323 4.663 4.340 0.000 0.000 0.260 86 L C -2.474 174.184 176.870 -0.353 0.000 0.998 86 L CA -1.760 52.860 54.840 -0.367 0.000 0.883 86 L CB 2.870 44.763 42.059 -0.277 0.000 1.196 86 L HN -0.091 nan 8.230 nan 0.000 0.443 87 P HA 0.086 nan 4.420 nan 0.000 0.244 87 P C -0.755 176.381 177.300 -0.273 0.000 1.723 87 P CA -0.081 62.863 63.100 -0.260 0.000 1.110 87 P CB -0.141 31.450 31.700 -0.181 0.000 1.972 88 L N 1.180 122.248 121.223 -0.258 0.000 2.289 88 L HA 0.420 4.760 4.340 0.000 0.000 0.285 88 L C 1.471 178.172 176.870 -0.282 0.000 1.049 88 L CA -0.225 54.452 54.840 -0.271 0.000 0.804 88 L CB 0.929 42.846 42.059 -0.237 0.000 1.195 88 L HN 0.156 nan 8.230 nan 0.000 0.428 89 A N 2.922 125.492 122.820 -0.417 0.000 1.972 89 A HA -0.136 4.184 4.320 0.000 0.000 0.219 89 A C 1.625 178.991 177.584 -0.364 0.000 1.169 89 A CA 1.437 53.217 52.037 -0.429 0.000 0.635 89 A CB -0.221 18.326 19.000 -0.755 0.000 0.810 89 A HN 0.841 nan 8.150 nan 0.000 0.446 90 Q N -1.691 117.860 119.800 -0.415 0.000 2.247 90 Q HA 0.391 4.731 4.340 0.000 0.000 0.211 90 Q C 0.579 176.447 176.000 -0.220 0.000 0.861 90 Q CA 0.233 55.853 55.803 -0.305 0.000 0.949 90 Q CB 0.643 29.162 28.738 -0.365 0.000 1.115 90 Q HN 0.788 nan 8.270 nan 0.000 0.507 91 G N 1.054 109.738 108.800 -0.193 0.000 2.525 91 G HA2 -0.164 3.796 3.960 0.000 0.000 0.685 91 G HA3 -0.164 3.796 3.960 0.000 0.000 0.685 91 G C -0.970 173.862 174.900 -0.112 0.000 1.290 91 G CA -1.018 44.000 45.100 -0.137 0.000 0.915 91 G HN 0.141 nan 8.290 nan 0.000 0.548 92 I N 0.840 121.361 120.570 -0.082 0.000 2.371 92 I HA 0.402 4.572 4.170 0.000 0.000 0.282 92 I C 0.165 176.262 176.117 -0.033 0.000 1.031 92 I CA -0.447 60.818 61.300 -0.059 0.000 1.180 92 I CB 1.064 39.030 38.000 -0.056 0.000 1.336 92 I HN 0.302 nan 8.210 nan 0.000 0.467 93 I N 5.883 126.443 120.570 -0.016 0.000 2.412 93 I HA 0.320 4.490 4.170 0.000 0.000 0.279 93 I C 0.768 176.895 176.117 0.016 0.000 1.063 93 I CA -0.299 61.004 61.300 0.005 0.000 1.193 93 I CB 1.207 39.221 38.000 0.023 0.000 1.370 93 I HN 0.571 nan 8.210 nan 0.000 0.479 94 G N 3.248 112.055 108.800 0.011 0.000 2.372 94 G HA2 0.474 4.434 3.960 0.000 0.000 0.283 94 G HA3 0.474 4.434 3.960 0.000 0.000 0.283 94 G C 0.629 175.541 174.900 0.020 0.000 1.177 94 G CA -0.177 44.932 45.100 0.016 0.000 0.842 94 G HN 0.708 nan 8.290 nan 0.000 0.503 95 A N 1.467 124.300 122.820 0.021 0.000 1.997 95 A HA 0.676 4.996 4.320 0.000 0.000 0.212 95 A C 1.260 178.857 177.584 0.022 0.000 1.178 95 A CA 1.244 53.294 52.037 0.022 0.000 0.698 95 A CB 0.034 19.046 19.000 0.020 0.000 0.842 95 A HN 1.778 nan 8.150 nan 0.000 0.458 96 G N -2.777 106.036 108.800 0.021 0.000 2.489 96 G HA2 0.490 4.450 3.960 0.000 0.000 0.291 96 G HA3 0.490 4.450 3.960 0.000 0.000 0.291 96 G C -1.070 173.839 174.900 0.015 0.000 1.487 96 G CA 0.387 45.501 45.100 0.023 0.000 0.795 96 G HN 0.565 nan 8.290 nan 0.000 0.513 97 T N -1.240 113.323 114.554 0.015 0.000 2.821 97 T HA 0.613 4.963 4.350 0.000 0.000 0.306 97 T C -1.753 172.933 174.700 -0.024 0.000 1.313 97 T CA -0.408 61.687 62.100 -0.008 0.000 1.012 97 T CB 2.120 70.981 68.868 -0.012 0.000 1.298 97 T HN 0.843 nan 8.240 nan 0.000 0.502 98 E N 2.579 122.744 120.200 -0.059 0.000 2.129 98 E HA 0.626 4.976 4.350 0.000 0.000 0.268 98 E C -1.348 175.148 176.600 -0.172 0.000 0.900 98 E CA -0.473 55.874 56.400 -0.088 0.000 0.755 98 E CB 0.516 30.172 29.700 -0.074 0.000 1.117 98 E HN 0.553 nan 8.360 nan 0.000 0.410 99 L N 3.455 124.522 121.223 -0.260 0.000 2.331 99 L HA 0.681 5.021 4.340 0.000 0.000 0.275 99 L C -0.488 175.981 176.870 -0.669 0.000 1.022 99 L CA -0.808 53.719 54.840 -0.521 0.000 0.812 99 L CB 1.833 43.459 42.059 -0.722 0.000 1.257 99 L HN 0.732 nan 8.230 nan 0.000 0.435 100 S N 0.188 115.404 115.700 -0.807 0.000 2.536 100 S HA 0.544 5.014 4.470 0.000 0.000 0.271 100 S C -1.671 172.498 174.600 -0.718 0.000 1.134 100 S CA -0.884 56.928 58.200 -0.647 0.000 0.897 100 S CB 1.372 64.395 63.200 -0.295 0.000 1.094 100 S HN 0.508 nan 8.310 nan 0.000 0.473 101 W N 2.042 123.284 121.300 -0.096 0.000 2.406 101 W HA 0.347 5.007 4.660 -0.000 0.000 0.308 101 W C -2.427 174.056 176.519 -0.060 0.000 0.965 101 W CA -2.026 55.266 57.345 -0.088 0.000 1.589 101 W CB 0.663 30.064 29.460 -0.097 0.000 1.417 101 W HN 0.619 nan 8.180 nan 0.000 0.415 102 P HA -0.155 nan 4.420 nan 0.000 0.214 102 P C -0.185 177.149 177.300 0.057 0.000 1.163 102 P CA 1.777 64.898 63.100 0.035 0.000 0.883 102 P CB 0.498 32.196 31.700 -0.004 0.000 0.788 103 N N -1.630 117.113 118.700 0.071 0.000 2.272 103 N HA 0.374 5.114 4.740 0.000 0.000 0.305 103 N C -2.831 172.740 175.510 0.102 0.000 1.103 103 N CA -1.927 51.163 53.050 0.067 0.000 0.791 103 N CB 0.919 39.430 38.487 0.040 0.000 1.356 103 N HN -0.130 nan 8.380 nan 0.000 0.486 104 P HA 0.100 nan 4.420 nan 0.000 0.269 104 P C -0.711 176.636 177.300 0.079 0.000 1.215 104 P CA -0.008 63.180 63.100 0.148 0.000 0.780 104 P CB 0.482 32.327 31.700 0.241 0.000 0.898 105 T N 4.208 118.782 114.554 0.033 0.000 2.771 105 T HA 0.377 4.727 4.350 0.000 0.000 0.291 105 T C 0.182 174.886 174.700 0.007 0.000 0.954 105 T CA -0.491 61.606 62.100 -0.005 0.000 1.045 105 T CB 0.276 69.101 68.868 -0.072 0.000 0.917 105 T HN 0.178 nan 8.240 nan 0.000 0.484 106 R N 2.762 123.271 120.500 0.016 0.000 2.828 106 R HA 0.511 4.851 4.340 0.000 0.000 0.264 106 R C -2.835 173.476 176.300 0.018 0.000 1.022 106 R CA -2.800 53.316 56.100 0.027 0.000 1.021 106 R CB 0.192 30.514 30.300 0.036 0.000 1.163 106 R HN 0.323 nan 8.270 nan 0.000 0.494 107 P HA 0.068 nan 4.420 nan 0.000 0.269 107 P C 0.622 177.929 177.300 0.013 0.000 1.209 107 P CA 0.875 63.988 63.100 0.022 0.000 0.776 107 P CB 0.461 32.179 31.700 0.029 0.000 0.876 108 G N 1.123 109.925 108.800 0.003 0.000 2.205 108 G HA2 -0.220 3.740 3.960 0.000 0.000 0.261 108 G HA3 -0.220 3.740 3.960 0.000 0.000 0.261 108 G C 0.011 174.907 174.900 -0.006 0.000 0.980 108 G CA -0.108 44.990 45.100 -0.004 0.000 0.632 108 G HN 0.514 nan 8.290 nan 0.000 0.533 109 D N 1.405 121.803 120.400 -0.003 0.000 2.389 109 D HA 0.463 5.103 4.640 0.000 0.000 0.247 109 D C 0.481 176.781 176.300 0.001 0.000 1.128 109 D CA 0.363 54.366 54.000 0.004 0.000 0.884 109 D CB 0.598 41.403 40.800 0.007 0.000 1.194 109 D HN 0.398 nan 8.370 nan 0.000 0.441 110 E N 1.841 122.054 120.200 0.022 0.000 2.151 110 E HA 0.388 4.738 4.350 0.000 0.000 0.275 110 E C -0.507 176.153 176.600 0.100 0.000 0.936 110 E CA -0.594 55.830 56.400 0.040 0.000 0.777 110 E CB 1.546 31.268 29.700 0.037 0.000 1.108 110 E HN 0.296 nan 8.360 nan 0.000 0.401 111 L N 4.171 125.469 121.223 0.124 0.000 2.346 111 L HA 0.510 4.850 4.340 0.000 0.000 0.274 111 L C -0.140 176.845 176.870 0.191 0.000 1.007 111 L CA -0.960 53.953 54.840 0.121 0.000 0.818 111 L CB 1.488 43.590 42.059 0.072 0.000 1.284 111 L HN 0.560 nan 8.230 nan 0.000 0.424 112 H N 0.755 119.843 119.070 0.031 0.000 2.961 112 H HA 0.610 5.166 4.556 -0.000 0.000 0.371 112 H C -1.611 173.728 175.328 0.018 0.000 1.190 112 H CA -0.935 55.131 56.048 0.029 0.000 1.138 112 H CB 1.791 31.570 29.762 0.027 0.000 1.816 112 H HN 0.248 nan 8.280 nan 0.000 0.551 113 V N 1.966 121.902 119.914 0.036 0.000 2.384 113 V HA 0.225 4.345 4.120 0.000 0.000 0.287 113 V C 0.047 176.165 176.094 0.040 0.000 1.020 113 V CA -0.672 61.615 62.300 -0.021 0.000 0.850 113 V CB 1.345 33.167 31.823 -0.002 0.000 0.987 113 V HN 0.711 nan 8.190 nan 0.000 0.436 114 E N 2.928 123.130 120.200 0.002 0.000 2.092 114 E HA 0.434 4.784 4.350 0.000 0.000 0.271 114 E C -0.693 175.933 176.600 0.043 0.000 0.919 114 E CA -0.386 56.044 56.400 0.050 0.000 0.760 114 E CB 1.745 31.466 29.700 0.034 0.000 1.106 114 E HN 0.619 nan 8.360 nan 0.000 0.408 115 T N 2.233 116.845 114.554 0.097 0.000 2.824 115 T HA 0.414 4.764 4.350 0.000 0.000 0.280 115 T C -0.230 174.538 174.700 0.114 0.000 0.995 115 T CA -0.436 61.736 62.100 0.121 0.000 1.009 115 T CB 1.498 70.481 68.868 0.193 0.000 0.955 115 T HN 0.237 nan 8.240 nan 0.000 0.452 116 T N 2.188 116.783 114.554 0.070 0.000 2.881 116 T HA 0.441 4.791 4.350 0.000 0.000 0.290 116 T C -0.064 174.662 174.700 0.044 0.000 1.000 116 T CA -0.577 61.535 62.100 0.020 0.000 0.978 116 T CB 1.395 70.254 68.868 -0.015 0.000 0.997 116 T HN 0.346 nan 8.240 nan 0.000 0.443 117 V N 4.507 124.443 119.914 0.037 0.000 2.614 117 V HA 0.245 4.365 4.120 0.000 0.000 0.291 117 V C 0.827 176.931 176.094 0.017 0.000 1.049 117 V CA 0.083 62.416 62.300 0.055 0.000 1.038 117 V CB 0.837 32.703 31.823 0.071 0.000 0.980 117 V HN 0.830 nan 8.190 nan 0.000 0.481 118 L N 3.126 124.360 121.223 0.019 0.000 2.653 118 L HA 0.617 4.957 4.340 0.000 0.000 0.230 118 L C 0.673 177.547 176.870 0.007 0.000 1.055 118 L CA 0.662 55.506 54.840 0.006 0.000 0.880 118 L CB 0.489 42.549 42.059 0.002 0.000 1.195 118 L HN 0.753 nan 8.230 nan 0.000 0.492 119 A N 0.262 123.091 122.820 0.015 0.000 2.605 119 A HA 0.717 5.037 4.320 0.000 0.000 0.294 119 A C -1.623 175.973 177.584 0.020 0.000 1.062 119 A CA -0.321 51.724 52.037 0.013 0.000 0.682 119 A CB 1.345 20.350 19.000 0.007 0.000 1.278 119 A HN 0.021 nan 8.150 nan 0.000 0.410 120 I N 1.334 121.915 120.570 0.019 0.000 2.478 120 I HA 0.423 4.593 4.170 0.000 0.000 0.287 120 I C -0.578 175.548 176.117 0.015 0.000 1.042 120 I CA -0.295 61.019 61.300 0.023 0.000 1.067 120 I CB 2.613 40.631 38.000 0.030 0.000 1.233 120 I HN 0.570 nan 8.210 nan 0.000 0.431 121 T N 6.297 120.858 114.554 0.012 0.000 3.053 121 T HA 0.337 4.687 4.350 0.000 0.000 0.363 121 T C -2.528 172.172 174.700 0.001 0.000 1.239 121 T CA -1.390 60.713 62.100 0.005 0.000 1.071 121 T CB 0.722 69.592 68.868 0.003 0.000 1.089 121 T HN 0.189 nan 8.240 nan 0.000 0.527 122 P HA 0.176 nan 4.420 nan 0.000 0.268 122 P C -0.256 177.035 177.300 -0.015 0.000 1.204 122 P CA -0.153 62.943 63.100 -0.007 0.000 0.768 122 P CB 0.395 32.093 31.700 -0.004 0.000 0.842 123 S N 2.915 118.599 115.700 -0.026 0.000 2.516 123 S HA 0.050 4.520 4.470 0.000 0.000 0.282 123 S C 1.180 175.764 174.600 -0.027 0.000 1.286 123 S CA -0.310 57.872 58.200 -0.030 0.000 1.066 123 S CB 0.470 63.642 63.200 -0.047 0.000 0.884 123 S HN 0.360 nan 8.310 nan 0.000 0.491 124 K N 1.672 122.060 120.400 -0.020 0.000 2.243 124 K HA -0.037 4.283 4.320 0.000 0.000 0.201 124 K C 2.011 178.599 176.600 -0.020 0.000 1.051 124 K CA 1.006 57.282 56.287 -0.017 0.000 0.970 124 K CB -0.024 32.469 32.500 -0.012 0.000 0.755 124 K HN 0.669 nan 8.250 nan 0.000 0.465 125 S N 0.473 116.159 115.700 -0.023 0.000 2.503 125 S HA 0.106 4.576 4.470 0.000 0.000 0.217 125 S C 0.797 175.377 174.600 -0.034 0.000 0.999 125 S CA -0.280 57.906 58.200 -0.024 0.000 0.914 125 S CB 0.176 63.364 63.200 -0.020 0.000 0.782 125 S HN 0.071 nan 8.310 nan 0.000 0.520 126 R N 1.224 121.697 120.500 -0.045 0.000 2.629 126 R HA 0.366 4.706 4.340 0.000 0.000 0.275 126 R C -2.782 173.475 176.300 -0.071 0.000 1.719 126 R CA -1.496 54.564 56.100 -0.067 0.000 1.472 126 R CB 1.291 31.535 30.300 -0.094 0.000 1.237 126 R HN 0.130 nan 8.270 nan 0.000 0.589 127 P HA -0.154 nan 4.420 nan 0.000 0.234 127 P C 0.579 177.844 177.300 -0.059 0.000 1.162 127 P CA 0.888 63.962 63.100 -0.044 0.000 0.759 127 P CB 0.299 31.981 31.700 -0.030 0.000 0.813 128 D N -0.274 120.069 120.400 -0.096 0.000 2.219 128 D HA -0.093 4.547 4.640 0.000 0.000 0.205 128 D C 1.016 177.201 176.300 -0.191 0.000 0.970 128 D CA 0.784 54.699 54.000 -0.143 0.000 0.851 128 D CB 0.257 40.928 40.800 -0.215 0.000 0.943 128 D HN 0.194 nan 8.370 nan 0.000 0.488 129 R N -1.061 119.336 120.500 -0.173 0.000 2.870 129 R HA 0.770 5.110 4.340 0.000 0.000 0.262 129 R C -1.527 174.735 176.300 -0.064 0.000 1.112 129 R CA -0.904 55.108 56.100 -0.147 0.000 0.976 129 R CB 0.877 31.011 30.300 -0.276 0.000 1.261 129 R HN -0.148 nan 8.270 nan 0.000 0.453 130 A N 0.503 123.308 122.820 -0.026 0.000 2.587 130 A HA 0.626 4.946 4.320 0.000 0.000 0.293 130 A C -1.128 176.462 177.584 0.009 0.000 1.087 130 A CA -0.917 51.118 52.037 -0.003 0.000 0.692 130 A CB 1.563 20.573 19.000 0.016 0.000 1.291 130 A HN 0.589 nan 8.150 nan 0.000 0.407 131 I N 2.126 122.701 120.570 0.009 0.000 2.306 131 I HA 0.293 4.463 4.170 0.000 0.000 0.288 131 I C -0.575 175.554 176.117 0.021 0.000 1.036 131 I CA -0.574 60.736 61.300 0.015 0.000 1.221 131 I CB 1.275 39.281 38.000 0.009 0.000 1.385 131 I HN 0.344 nan 8.210 nan 0.000 0.472 132 V N 5.012 124.943 119.914 0.028 0.000 2.509 132 V HA 0.228 4.348 4.120 0.000 0.000 0.284 132 V C 0.514 176.625 176.094 0.028 0.000 1.047 132 V CA -0.407 61.913 62.300 0.033 0.000 0.952 132 V CB 1.300 33.150 31.823 0.046 0.000 0.988 132 V HN 0.647 nan 8.190 nan 0.000 0.469 133 T N 4.112 118.682 114.554 0.027 0.000 3.016 133 T HA 0.281 4.631 4.350 0.000 0.000 0.335 133 T C -0.117 174.599 174.700 0.027 0.000 1.176 133 T CA -0.228 61.883 62.100 0.019 0.000 0.987 133 T CB -0.222 68.653 68.868 0.011 0.000 1.073 133 T HN 0.806 nan 8.240 nan 0.000 0.547 134 C N 3.450 122.768 119.300 0.030 0.000 2.307 134 C HA 0.555 5.015 4.460 0.000 0.000 0.340 134 C C 0.581 175.582 174.990 0.020 0.000 1.275 134 C CA -1.260 57.784 59.018 0.044 0.000 1.811 134 C CB -0.119 27.658 27.740 0.062 0.000 2.372 134 C HN 0.790 nan 8.230 nan 0.000 0.531 135 Q N 2.302 122.112 119.800 0.016 0.000 2.368 135 Q HA 0.405 4.745 4.340 0.000 0.000 0.256 135 Q C -0.791 175.207 176.000 -0.005 0.000 0.980 135 Q CA 0.144 55.942 55.803 -0.008 0.000 0.887 135 Q CB 0.747 29.474 28.738 -0.019 0.000 1.221 135 Q HN 0.867 nan 8.270 nan 0.000 0.458 136 S N 4.063 119.751 115.700 -0.021 0.000 2.429 136 S HA 0.330 4.800 4.470 0.000 0.000 0.302 136 S C -1.144 173.423 174.600 -0.055 0.000 1.115 136 S CA -0.865 57.321 58.200 -0.023 0.000 1.095 136 S CB 0.989 64.177 63.200 -0.021 0.000 0.987 136 S HN 0.561 nan 8.310 nan 0.000 0.474 137 D N 2.476 122.842 120.400 -0.056 0.000 2.303 137 D HA 0.310 4.950 4.640 0.000 0.000 0.236 137 D C -0.511 175.724 176.300 -0.109 0.000 1.068 137 D CA -0.198 53.753 54.000 -0.082 0.000 0.830 137 D CB 1.508 42.264 40.800 -0.073 0.000 1.109 137 D HN 0.287 nan 8.370 nan 0.000 0.496 138 T N 3.064 117.549 114.554 -0.114 0.000 2.733 138 T HA 0.430 4.780 4.350 0.000 0.000 0.294 138 T C 0.336 174.939 174.700 -0.162 0.000 0.956 138 T CA -0.479 61.539 62.100 -0.138 0.000 0.987 138 T CB 0.268 69.085 68.868 -0.085 0.000 0.920 138 T HN 0.077 nan 8.240 nan 0.000 0.470 139 L N 3.917 124.964 121.223 -0.293 0.000 2.334 139 L HA 0.576 4.916 4.340 0.000 0.000 0.276 139 L C 0.600 177.368 176.870 -0.171 0.000 1.014 139 L CA -1.401 53.297 54.840 -0.237 0.000 0.815 139 L CB 1.186 43.082 42.059 -0.271 0.000 1.268 139 L HN 0.543 nan 8.230 nan 0.000 0.428 140 N N 1.475 120.149 118.700 -0.043 0.000 2.374 140 N HA 0.027 4.767 4.740 0.000 0.000 0.284 140 N C 0.726 176.286 175.510 0.084 0.000 1.280 140 N CA -0.573 52.492 53.050 0.024 0.000 0.963 140 N CB 0.181 38.681 38.487 0.021 0.000 1.141 140 N HN 0.693 nan 8.380 nan 0.000 0.565 141 Q N 0.042 119.892 119.800 0.083 0.000 2.119 141 Q HA -0.109 4.231 4.340 0.000 0.000 0.201 141 Q C 0.946 176.985 176.000 0.064 0.000 0.972 141 Q CA 1.433 57.287 55.803 0.085 0.000 0.847 141 Q CB -0.490 28.279 28.738 0.050 0.000 0.903 141 Q HN 0.628 nan 8.270 nan 0.000 0.433 142 R N 0.600 121.127 120.500 0.045 0.000 2.343 142 R HA 0.101 4.441 4.340 0.000 0.000 0.202 142 R C 1.047 177.367 176.300 0.033 0.000 1.023 142 R CA 0.674 56.794 56.100 0.032 0.000 1.084 142 R CB -0.510 29.803 30.300 0.022 0.000 0.956 142 R HN 0.634 nan 8.270 nan 0.000 0.478 143 G N 0.447 109.277 108.800 0.049 0.000 2.168 143 G HA2 -0.337 3.623 3.960 0.000 0.000 0.263 143 G HA3 -0.337 3.623 3.960 0.000 0.000 0.263 143 G C -0.185 174.724 174.900 0.015 0.000 0.977 143 G CA 0.217 45.343 45.100 0.043 0.000 0.659 143 G HN 0.451 nan 8.290 nan 0.000 0.533 144 E N -0.625 119.580 120.200 0.008 0.000 2.349 144 E HA 0.499 4.849 4.350 0.000 0.000 0.262 144 E C 0.097 176.684 176.600 -0.022 0.000 1.088 144 E CA -0.663 55.735 56.400 -0.003 0.000 0.899 144 E CB 1.745 31.448 29.700 0.005 0.000 1.044 144 E HN 0.095 nan 8.360 nan 0.000 0.420 145 V N 2.377 122.277 119.914 -0.023 0.000 2.383 145 V HA 0.031 4.151 4.120 0.000 0.000 0.275 145 V C 0.952 177.039 176.094 -0.011 0.000 1.036 145 V CA -0.260 62.018 62.300 -0.037 0.000 0.889 145 V CB 1.150 32.945 31.823 -0.046 0.000 0.985 145 V HN 0.669 nan 8.190 nan 0.000 0.459 146 V N 1.402 121.312 119.914 -0.007 0.000 3.644 146 V HA 0.371 4.491 4.120 0.000 0.000 0.267 146 V C 0.303 176.456 176.094 0.098 0.000 1.277 146 V CA 0.500 62.831 62.300 0.051 0.000 1.096 146 V CB -0.133 31.713 31.823 0.038 0.000 0.828 146 V HN 0.878 nan 8.190 nan 0.000 0.446 147 Q N 0.735 120.528 119.800 -0.012 0.000 2.443 147 Q HA 0.402 4.742 4.340 0.000 0.000 0.258 147 Q C -1.383 174.510 176.000 -0.179 0.000 0.967 147 Q CA -0.520 55.208 55.803 -0.125 0.000 0.951 147 Q CB 2.361 31.059 28.738 -0.065 0.000 1.459 147 Q HN 0.569 nan 8.270 nan 0.000 0.415 148 R N 1.724 122.068 120.500 -0.261 0.000 2.562 148 R HA 0.614 4.954 4.340 0.000 0.000 0.298 148 R C -1.534 174.620 176.300 -0.244 0.000 0.961 148 R CA -0.209 55.770 56.100 -0.201 0.000 0.881 148 R CB 2.061 32.265 30.300 -0.160 0.000 1.159 148 R HN 0.450 nan 8.270 nan 0.000 0.450 149 S N 2.673 118.273 115.700 -0.166 0.000 2.653 149 S HA 0.220 4.690 4.470 0.000 0.000 0.272 149 S C -1.034 173.512 174.600 -0.090 0.000 1.221 149 S CA -0.521 57.592 58.200 -0.145 0.000 1.149 149 S CB 1.065 64.198 63.200 -0.112 0.000 1.029 149 S HN 0.635 nan 8.310 nan 0.000 0.481 150 T N 4.704 119.205 114.554 -0.089 0.000 2.992 150 T HA 0.538 4.888 4.350 0.000 0.000 0.299 150 T C 0.271 174.948 174.700 -0.039 0.000 1.027 150 T CA -0.114 61.953 62.100 -0.055 0.000 1.001 150 T CB 0.196 69.031 68.868 -0.055 0.000 1.005 150 T HN 0.721 nan 8.240 nan 0.000 0.599 151 A N 3.693 126.498 122.820 -0.025 0.000 2.311 151 A HA 0.795 5.115 4.320 0.000 0.000 0.334 151 A C -0.271 177.312 177.584 -0.001 0.000 1.139 151 A CA -1.000 51.030 52.037 -0.012 0.000 0.830 151 A CB 0.906 19.900 19.000 -0.010 0.000 1.234 151 A HN 0.585 nan 8.150 nan 0.000 0.483 152 K N 0.594 120.997 120.400 0.004 0.000 2.339 152 K HA 0.520 4.840 4.320 0.000 0.000 0.264 152 K C -0.882 175.726 176.600 0.014 0.000 0.986 152 K CA -0.326 55.967 56.287 0.010 0.000 0.866 152 K CB 1.735 34.240 32.500 0.009 0.000 1.103 152 K HN 0.634 nan 8.250 nan 0.000 0.441 153 V N 0.754 120.678 119.914 0.017 0.000 2.448 153 V HA 0.590 4.710 4.120 0.000 0.000 0.295 153 V C 0.002 176.116 176.094 0.034 0.000 1.025 153 V CA -1.217 61.096 62.300 0.021 0.000 0.859 153 V CB 1.412 33.240 31.823 0.009 0.000 0.988 153 V HN 0.468 nan 8.190 nan 0.000 0.431 154 V N 3.428 123.371 119.914 0.049 0.000 2.470 154 V HA 0.703 4.823 4.120 0.000 0.000 0.276 154 V C 0.017 176.183 176.094 0.119 0.000 1.040 154 V CA 0.011 62.353 62.300 0.069 0.000 1.008 154 V CB 0.806 32.676 31.823 0.079 0.000 0.990 154 V HN 0.766 nan 8.190 nan 0.000 0.477 155 V N 6.190 126.172 119.914 0.113 0.000 2.555 155 V HA 0.528 4.648 4.120 0.000 0.000 0.302 155 V C -0.079 176.152 176.094 0.229 0.000 1.038 155 V CA -0.444 61.955 62.300 0.164 0.000 0.887 155 V CB 1.614 33.493 31.823 0.094 0.000 0.991 155 V HN 0.858 nan 8.190 nan 0.000 0.434 156 F N 3.092 123.076 119.950 0.057 0.000 2.375 156 F HA 0.585 5.112 4.527 -0.000 0.000 0.317 156 F C 0.982 176.906 175.800 0.207 0.000 1.124 156 F CA -0.634 57.436 58.000 0.117 0.000 1.050 156 F CB 0.905 39.989 39.000 0.140 0.000 1.314 156 F HN 0.265 nan 8.300 nan 0.000 0.511 157 R N 0.816 121.533 120.500 0.362 0.000 2.643 157 R HA 0.394 4.734 4.340 0.000 0.000 0.272 157 R C -0.211 176.210 176.300 0.201 0.000 0.995 157 R CA -0.929 55.321 56.100 0.249 0.000 1.032 157 R CB 1.591 31.942 30.300 0.086 0.000 1.126 157 R HN 0.659 nan 8.270 nan 0.000 0.505 158 R N 0.000 120.390 120.500 -0.184 0.000 2.786 158 R HA 0.000 4.340 4.340 0.000 0.000 0.208 158 R CA 0.000 55.646 56.100 -0.756 0.000 0.921 158 R CB 0.000 29.677 30.300 -1.039 0.000 0.687 158 R HN 0.000 nan 8.270 nan 0.000 0.535