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 1yav_1_A DATA FIRST_RESID 11 DATA SEQUENCE LLEATVGQFM IEADKVAHVQ VGNNLEHALL VLTKTGYTAI PVLDPSYRLH DATA SEQUENCE GLIGTNMIMN SIFGLERIEF EKLDQITVEE VMLTDIPRLH INDPIMKGFG DATA SEQUENCE MVINNGFVCV ENDEQVFEGI FTRRVVLKEL NKHI 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 11 L HA 0.000 nan 4.340 nan 0.000 0.249 11 L C 0.000 176.950 176.870 0.134 0.000 1.165 11 L CA 0.000 54.930 54.840 0.149 0.000 0.813 11 L CB 0.000 42.151 42.059 0.152 0.000 0.961 12 L N 0.614 121.897 121.223 0.100 0.000 2.610 12 L HA 0.030 4.369 4.340 -0.002 0.000 0.232 12 L C 2.103 179.028 176.870 0.092 0.000 1.149 12 L CA 1.323 56.218 54.840 0.092 0.000 0.872 12 L CB -0.372 41.730 42.059 0.073 0.000 0.992 12 L HN 0.255 nan 8.230 nan 0.000 0.447 13 E N 0.111 120.369 120.200 0.097 0.000 2.447 13 E HA 0.163 4.512 4.350 -0.002 0.000 0.195 13 E C 1.045 177.701 176.600 0.094 0.000 1.028 13 E CA 0.110 56.558 56.400 0.079 0.000 0.876 13 E CB 0.369 30.109 29.700 0.066 0.000 0.885 13 E HN 0.426 nan 8.360 nan 0.000 0.500 14 A N 0.872 123.780 122.820 0.148 0.000 2.386 14 A HA 0.274 4.593 4.320 -0.002 0.000 0.246 14 A C 0.554 178.233 177.584 0.158 0.000 1.089 14 A CA 0.157 52.304 52.037 0.183 0.000 0.790 14 A CB 0.386 19.631 19.000 0.407 0.000 1.042 14 A HN 0.302 nan 8.150 nan 0.000 0.497 15 T N -2.090 112.533 114.554 0.115 0.000 2.948 15 T HA 0.450 4.799 4.350 -0.002 0.000 0.285 15 T C 1.017 175.787 174.700 0.118 0.000 1.019 15 T CA -0.105 62.044 62.100 0.082 0.000 1.013 15 T CB 0.914 69.806 68.868 0.040 0.000 1.117 15 T HN 0.389 nan 8.240 nan 0.000 0.533 16 V N 1.536 121.463 119.914 0.023 0.000 2.295 16 V HA -0.011 4.107 4.120 -0.002 0.000 0.246 16 V C 2.972 179.135 176.094 0.115 0.000 1.049 16 V CA 2.454 64.730 62.300 -0.041 0.000 1.024 16 V CB -1.518 30.162 31.823 -0.239 0.000 0.648 16 V HN 1.124 nan 8.190 nan 0.000 0.447 17 G N -1.010 107.817 108.800 0.045 0.000 2.485 17 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.221 17 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.221 17 G C 1.458 176.349 174.900 -0.015 0.000 1.115 17 G CA 0.868 45.979 45.100 0.019 0.000 0.751 17 G HN 0.595 nan 8.290 nan 0.000 0.567 18 Q N -1.231 118.522 119.800 -0.078 0.000 2.311 18 Q HA 0.099 4.438 4.340 -0.002 0.000 0.203 18 Q C 1.239 176.960 176.000 -0.466 0.000 0.954 18 Q CA 0.609 56.223 55.803 -0.316 0.000 0.885 18 Q CB 0.066 28.502 28.738 -0.503 0.000 0.963 18 Q HN 0.595 nan 8.270 nan 0.000 0.471 19 F N -0.222 119.814 119.950 0.145 0.000 2.706 19 F HA 0.232 4.758 4.527 -0.003 0.000 0.313 19 F C 0.698 176.579 175.800 0.136 0.000 1.096 19 F CA -0.523 57.560 58.000 0.138 0.000 1.219 19 F CB 0.307 39.417 39.000 0.184 0.000 1.051 19 F HN -0.001 nan 8.300 nan 0.000 0.568 20 M N 0.429 120.220 119.600 0.318 0.000 2.228 20 M HA 0.396 4.875 4.480 -0.002 0.000 0.326 20 M C -0.285 176.083 176.300 0.113 0.000 1.122 20 M CA 0.006 55.461 55.300 0.257 0.000 1.161 20 M CB 0.925 33.666 32.600 0.236 0.000 1.437 20 M HN -0.083 nan 8.290 nan 0.000 0.465 21 I N 2.788 123.409 120.570 0.084 0.000 2.396 21 I HA 0.098 4.267 4.170 -0.002 0.000 0.289 21 I C 0.501 176.633 176.117 0.024 0.000 1.056 21 I CA -0.421 60.910 61.300 0.052 0.000 1.365 21 I CB 0.509 38.544 38.000 0.058 0.000 1.407 21 I HN 0.686 nan 8.210 nan 0.000 0.509 22 E N 4.801 125.007 120.200 0.010 0.000 2.481 22 E HA -0.075 4.274 4.350 -0.002 0.000 0.263 22 E C 0.941 177.535 176.600 -0.010 0.000 0.992 22 E CA 0.107 56.495 56.400 -0.021 0.000 0.938 22 E CB 0.697 30.394 29.700 -0.005 0.000 0.933 22 E HN 0.756 nan 8.360 nan 0.000 0.453 23 A N 4.032 126.802 122.820 -0.084 0.000 1.940 23 A HA -0.227 4.092 4.320 -0.002 0.000 0.219 23 A C 1.536 179.264 177.584 0.239 0.000 1.176 23 A CA 1.883 53.927 52.037 0.012 0.000 0.631 23 A CB -0.350 18.596 19.000 -0.089 0.000 0.814 23 A HN 0.699 nan 8.150 nan 0.000 0.446 24 D N -0.248 120.246 120.400 0.156 0.000 2.378 24 D HA -0.135 4.504 4.640 -0.002 0.000 0.222 24 D C 1.167 177.552 176.300 0.141 0.000 0.980 24 D CA 1.069 55.163 54.000 0.157 0.000 0.907 24 D CB -0.271 40.568 40.800 0.066 0.000 0.899 24 D HN 0.525 nan 8.370 nan 0.000 0.527 25 K N 0.034 120.512 120.400 0.129 0.000 2.358 25 K HA 0.207 4.525 4.320 -0.002 0.000 0.200 25 K C -0.130 176.565 176.600 0.158 0.000 1.030 25 K CA -0.151 56.207 56.287 0.119 0.000 1.097 25 K CB 1.826 34.379 32.500 0.087 0.000 0.862 25 K HN -0.013 nan 8.250 nan 0.000 0.534 26 V N 1.618 121.644 119.914 0.186 0.000 2.483 26 V HA 0.414 4.533 4.120 -0.002 0.000 0.295 26 V C 0.139 176.254 176.094 0.035 0.000 1.035 26 V CA -1.186 61.204 62.300 0.150 0.000 0.896 26 V CB 1.439 33.401 31.823 0.232 0.000 0.986 26 V HN 0.181 nan 8.190 nan 0.000 0.447 27 A N 4.653 127.273 122.820 -0.333 0.000 2.386 27 A HA 0.704 5.023 4.320 -0.002 0.000 0.248 27 A C 0.032 177.437 177.584 -0.298 0.000 1.082 27 A CA -0.004 51.790 52.037 -0.405 0.000 0.789 27 A CB 0.169 18.763 19.000 -0.676 0.000 1.025 27 A HN 1.230 nan 8.150 nan 0.000 0.490 28 H N -1.992 116.940 119.070 -0.230 0.000 2.932 28 H HA 0.639 5.194 4.556 -0.001 0.000 0.307 28 H C -1.236 174.021 175.328 -0.119 0.000 1.391 28 H CA -0.204 55.717 56.048 -0.211 0.000 1.130 28 H CB 0.510 30.130 29.762 -0.236 0.000 1.836 28 H HN 1.037 nan 8.280 nan 0.000 0.522 29 V N -1.604 118.355 119.914 0.075 0.000 3.119 29 V HA 0.642 4.761 4.120 -0.002 0.000 0.311 29 V C -0.693 175.507 176.094 0.177 0.000 1.259 29 V CA -1.039 61.326 62.300 0.109 0.000 1.067 29 V CB 1.989 33.852 31.823 0.068 0.000 1.123 29 V HN 0.863 nan 8.190 nan 0.000 0.463 30 Q N -0.252 119.624 119.800 0.127 0.000 2.451 30 Q HA 0.646 4.985 4.340 -0.002 0.000 0.281 30 Q C -1.220 174.775 176.000 -0.008 0.000 1.099 30 Q CA -1.062 54.774 55.803 0.055 0.000 0.806 30 Q CB 2.732 31.510 28.738 0.065 0.000 1.419 30 Q HN 0.665 nan 8.270 nan 0.000 0.427 31 V N 1.213 121.077 119.914 -0.084 0.000 2.720 31 V HA 0.058 4.176 4.120 -0.002 0.000 0.307 31 V C 1.319 177.367 176.094 -0.077 0.000 1.071 31 V CA 2.219 64.439 62.300 -0.132 0.000 1.199 31 V CB 0.124 31.778 31.823 -0.282 0.000 0.900 31 V HN 1.158 nan 8.190 nan 0.000 0.494 32 G N 3.578 112.343 108.800 -0.058 0.000 2.279 32 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.223 32 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.223 32 G C 0.195 175.078 174.900 -0.028 0.000 1.015 32 G CA 0.169 45.244 45.100 -0.042 0.000 0.621 32 G HN 0.690 nan 8.290 nan 0.000 0.506 33 N N 1.788 120.482 118.700 -0.011 0.000 2.416 33 N HA 0.376 5.115 4.740 -0.002 0.000 0.246 33 N C 0.369 175.904 175.510 0.043 0.000 1.260 33 N CA 0.409 53.468 53.050 0.015 0.000 0.897 33 N CB 0.299 38.873 38.487 0.145 0.000 1.110 33 N HN 0.731 nan 8.380 nan 0.000 0.439 34 N N 0.783 119.517 118.700 0.057 0.000 2.447 34 N HA 0.145 4.884 4.740 -0.002 0.000 0.271 34 N C 0.708 176.262 175.510 0.074 0.000 1.226 34 N CA -0.596 52.485 53.050 0.051 0.000 0.980 34 N CB 0.550 39.060 38.487 0.038 0.000 1.206 34 N HN 0.383 nan 8.380 nan 0.000 0.558 35 L N -1.179 120.073 121.223 0.048 0.000 2.191 35 L HA -0.077 4.262 4.340 -0.002 0.000 0.212 35 L C 2.280 179.177 176.870 0.045 0.000 1.103 35 L CA 1.233 56.098 54.840 0.041 0.000 0.769 35 L CB -0.501 41.577 42.059 0.031 0.000 0.908 35 L HN 0.732 nan 8.230 nan 0.000 0.438 36 E N -0.016 120.219 120.200 0.060 0.000 2.051 36 E HA -0.298 4.051 4.350 -0.002 0.000 0.192 36 E C 2.139 178.780 176.600 0.068 0.000 0.991 36 E CA 1.497 57.932 56.400 0.060 0.000 0.799 36 E CB 0.011 29.751 29.700 0.066 0.000 0.748 36 E HN 0.482 nan 8.360 nan 0.000 0.449 37 H N 0.109 119.179 119.070 -0.000 0.000 2.321 37 H HA -0.060 4.495 4.556 -0.001 0.000 0.300 37 H C 1.725 177.046 175.328 -0.012 0.000 1.087 37 H CA 2.221 58.264 56.048 -0.008 0.000 1.319 37 H CB -0.338 29.416 29.762 -0.013 0.000 1.379 37 H HN 0.213 nan 8.280 nan 0.000 0.501 38 A N 0.472 123.228 122.820 -0.106 0.000 1.877 38 A HA -0.117 4.201 4.320 -0.002 0.000 0.216 38 A C 2.429 179.938 177.584 -0.124 0.000 1.186 38 A CA 1.610 53.554 52.037 -0.156 0.000 0.620 38 A CB -1.001 17.977 19.000 -0.037 0.000 0.822 38 A HN 0.470 nan 8.150 nan 0.000 0.443 39 L N -0.943 120.245 121.223 -0.057 0.000 2.083 39 L HA -0.096 4.243 4.340 -0.002 0.000 0.209 39 L C 2.227 179.068 176.870 -0.048 0.000 1.083 39 L CA 1.751 56.573 54.840 -0.030 0.000 0.752 39 L CB -0.572 41.487 42.059 -0.001 0.000 0.899 39 L HN 0.367 nan 8.230 nan 0.000 0.433 40 L N -1.527 119.651 121.223 -0.074 0.000 2.017 40 L HA -0.152 4.187 4.340 -0.002 0.000 0.208 40 L C 2.386 179.195 176.870 -0.101 0.000 1.073 40 L CA 1.714 56.512 54.840 -0.070 0.000 0.745 40 L CB -0.553 41.475 42.059 -0.053 0.000 0.894 40 L HN 0.086 nan 8.230 nan 0.000 0.432 41 V N -0.462 119.331 119.914 -0.201 0.000 2.295 41 V HA -0.310 3.809 4.120 -0.002 0.000 0.246 41 V C 2.516 178.555 176.094 -0.091 0.000 1.049 41 V CA 2.007 64.193 62.300 -0.191 0.000 1.024 41 V CB -0.563 31.062 31.823 -0.330 0.000 0.648 41 V HN 0.408 nan 8.190 nan 0.000 0.447 42 L N -0.340 120.840 121.223 -0.072 0.000 2.017 42 L HA -0.189 4.150 4.340 -0.002 0.000 0.208 42 L C 2.645 179.536 176.870 0.035 0.000 1.073 42 L CA 2.087 56.932 54.840 0.008 0.000 0.745 42 L CB -0.922 41.145 42.059 0.013 0.000 0.894 42 L HN 0.354 nan 8.230 nan 0.000 0.432 43 T N -0.701 113.857 114.554 0.007 0.000 2.777 43 T HA -0.166 4.183 4.350 -0.002 0.000 0.266 43 T C 1.908 176.617 174.700 0.014 0.000 1.040 43 T CA 1.204 63.312 62.100 0.013 0.000 1.141 43 T CB -0.044 68.826 68.868 0.002 0.000 0.868 43 T HN 0.275 nan 8.240 nan 0.000 0.444 44 K N 0.794 121.197 120.400 0.005 0.000 2.103 44 K HA -0.044 4.274 4.320 -0.002 0.000 0.204 44 K C 2.707 179.326 176.600 0.032 0.000 1.052 44 K CA 1.600 57.893 56.287 0.009 0.000 0.945 44 K CB -0.193 32.305 32.500 -0.004 0.000 0.722 44 K HN 0.466 nan 8.250 nan 0.000 0.443 45 T N -3.155 111.437 114.554 0.064 0.000 3.014 45 T HA 0.120 4.469 4.350 -0.002 0.000 0.263 45 T C 1.544 176.329 174.700 0.141 0.000 1.078 45 T CA 0.763 62.949 62.100 0.143 0.000 1.135 45 T CB 0.290 69.303 68.868 0.241 0.000 0.895 45 T HN 0.343 nan 8.240 nan 0.000 0.480 46 G N 0.123 108.985 108.800 0.104 0.000 2.175 46 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.244 46 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.244 46 G C -0.053 174.846 174.900 -0.002 0.000 0.982 46 G CA -0.050 45.062 45.100 0.020 0.000 0.641 46 G HN 0.639 nan 8.290 nan 0.000 0.527 47 Y N 0.958 121.243 120.300 -0.025 0.000 2.326 47 Y HA 0.361 4.909 4.550 -0.002 0.000 0.333 47 Y C 2.287 178.189 175.900 0.003 0.000 1.240 47 Y CA 0.836 58.919 58.100 -0.027 0.000 1.365 47 Y CB 1.081 39.510 38.460 -0.052 0.000 1.289 47 Y HN 0.182 nan 8.280 nan 0.000 0.548 48 T N -1.211 113.451 114.554 0.180 0.000 3.044 48 T HA 0.518 4.866 4.350 -0.002 0.000 0.255 48 T C 0.376 175.184 174.700 0.179 0.000 1.073 48 T CA 0.419 62.608 62.100 0.149 0.000 1.125 48 T CB 0.107 69.059 68.868 0.140 0.000 0.908 48 T HN 0.643 nan 8.240 nan 0.000 0.480 49 A N 1.089 124.054 122.820 0.241 0.000 2.604 49 A HA 0.760 5.079 4.320 -0.002 0.000 0.295 49 A C -1.362 176.328 177.584 0.176 0.000 1.067 49 A CA -1.233 50.945 52.037 0.235 0.000 0.683 49 A CB 1.192 20.404 19.000 0.353 0.000 1.281 49 A HN 0.755 nan 8.150 nan 0.000 0.407 50 I N -1.259 119.360 120.570 0.082 0.000 2.827 50 I HA 0.713 4.882 4.170 -0.002 0.000 0.298 50 I C -2.970 173.123 176.117 -0.040 0.000 1.235 50 I CA -2.675 58.586 61.300 -0.065 0.000 1.021 50 I CB 2.730 40.601 38.000 -0.214 0.000 1.259 50 I HN 0.411 nan 8.210 nan 0.000 0.427 51 P HA 0.108 nan 4.420 nan 0.000 0.272 51 P C -0.657 176.532 177.300 -0.185 0.000 1.223 51 P CA -0.110 62.856 63.100 -0.223 0.000 0.784 51 P CB 1.616 32.940 31.700 -0.626 0.000 0.923 52 V N 4.026 123.853 119.914 -0.144 0.000 2.347 52 V HA 0.297 4.415 4.120 -0.002 0.000 0.280 52 V C 0.710 176.747 176.094 -0.095 0.000 1.021 52 V CA -0.292 61.963 62.300 -0.074 0.000 0.847 52 V CB 0.740 32.553 31.823 -0.017 0.000 0.990 52 V HN 0.404 nan 8.190 nan 0.000 0.444 53 L N 3.839 124.985 121.223 -0.128 0.000 2.293 53 L HA 0.793 5.132 4.340 -0.002 0.000 0.264 53 L C -0.545 176.323 176.870 -0.004 0.000 1.029 53 L CA -0.956 53.801 54.840 -0.137 0.000 0.897 53 L CB 1.885 43.642 42.059 -0.503 0.000 1.497 53 L HN 0.699 nan 8.230 nan 0.000 0.495 54 D N -2.427 118.000 120.400 0.045 0.000 2.585 54 D HA 0.390 5.029 4.640 -0.002 0.000 0.254 54 D C -2.469 173.883 176.300 0.087 0.000 1.067 54 D CA -1.899 52.136 54.000 0.059 0.000 1.090 54 D CB 0.635 41.517 40.800 0.136 0.000 1.408 54 D HN 0.037 nan 8.370 nan 0.000 0.554 55 P HA -0.017 nan 4.420 nan 0.000 0.221 55 P C 0.628 178.012 177.300 0.141 0.000 1.145 55 P CA 1.033 64.201 63.100 0.112 0.000 0.795 55 P CB 0.167 31.911 31.700 0.073 0.000 0.775 56 S N -2.752 113.029 115.700 0.136 0.000 2.593 56 S HA 0.051 4.520 4.470 -0.002 0.000 0.217 56 S C 0.031 174.769 174.600 0.229 0.000 0.966 56 S CA -0.277 58.008 58.200 0.142 0.000 0.914 56 S CB -0.867 62.395 63.200 0.104 0.000 0.776 56 S HN 0.113 nan 8.310 nan 0.000 0.523 57 Y N 1.276 121.593 120.300 0.029 0.000 4.272 57 Y HA -0.219 4.330 4.550 -0.002 0.000 0.232 57 Y C 0.149 176.076 175.900 0.044 0.000 1.149 57 Y CA 0.015 58.128 58.100 0.022 0.000 1.961 57 Y CB -1.346 37.135 38.460 0.034 0.000 1.611 57 Y HN 0.159 nan 8.280 nan 0.000 0.682 58 R N 0.881 121.414 120.500 0.054 0.000 2.459 58 R HA 0.511 4.850 4.340 -0.002 0.000 0.281 58 R C -0.313 175.908 176.300 -0.132 0.000 1.050 58 R CA -1.081 55.000 56.100 -0.032 0.000 1.055 58 R CB 0.956 31.217 30.300 -0.065 0.000 1.045 58 R HN 0.250 nan 8.270 nan 0.000 0.495 59 L N 2.705 123.823 121.223 -0.176 0.000 2.260 59 L HA 0.239 4.578 4.340 -0.002 0.000 0.289 59 L C 0.325 177.038 176.870 -0.261 0.000 1.057 59 L CA 0.318 55.039 54.840 -0.199 0.000 0.811 59 L CB 0.560 42.553 42.059 -0.110 0.000 1.184 59 L HN 0.564 nan 8.230 nan 0.000 0.429 60 H N 3.281 122.291 119.070 -0.101 0.000 2.654 60 H HA 0.630 5.185 4.556 -0.002 0.000 0.264 60 H C 0.764 176.063 175.328 -0.049 0.000 0.954 60 H CA 0.360 56.373 56.048 -0.058 0.000 1.199 60 H CB 0.767 30.499 29.762 -0.050 0.000 1.446 60 H HN 0.783 nan 8.280 nan 0.000 0.516 61 G N -0.732 108.089 108.800 0.034 0.000 2.333 61 G HA2 0.309 4.267 3.960 -0.002 0.000 0.288 61 G HA3 0.309 4.267 3.960 -0.002 0.000 0.288 61 G C -1.994 172.905 174.900 -0.002 0.000 1.286 61 G CA -0.976 44.133 45.100 0.015 0.000 0.865 61 G HN 0.030 nan 8.290 nan 0.000 0.506 62 L N 0.099 121.333 121.223 0.019 0.000 2.386 62 L HA 0.748 5.087 4.340 -0.002 0.000 0.271 62 L C -1.029 175.867 176.870 0.044 0.000 0.993 62 L CA -0.909 53.958 54.840 0.046 0.000 0.819 62 L CB 2.106 44.215 42.059 0.084 0.000 1.294 62 L HN 0.582 nan 8.230 nan 0.000 0.414 63 I N 1.494 122.092 120.570 0.046 0.000 2.465 63 I HA 0.812 4.981 4.170 -0.002 0.000 0.291 63 I C -0.048 176.105 176.117 0.061 0.000 1.014 63 I CA 0.037 61.361 61.300 0.040 0.000 1.093 63 I CB 1.853 39.865 38.000 0.020 0.000 1.267 63 I HN 0.516 nan 8.210 nan 0.000 0.431 64 G N 3.527 112.366 108.800 0.064 0.000 2.569 64 G HA2 0.412 4.371 3.960 -0.002 0.000 0.300 64 G HA3 0.412 4.371 3.960 -0.002 0.000 0.300 64 G C 0.270 175.209 174.900 0.065 0.000 1.269 64 G CA -0.183 44.966 45.100 0.080 0.000 0.959 64 G HN 0.578 nan 8.290 nan 0.000 0.478 65 T N 0.961 115.556 114.554 0.069 0.000 2.759 65 T HA -0.164 4.184 4.350 -0.002 0.000 0.269 65 T C 2.277 177.020 174.700 0.072 0.000 1.042 65 T CA 1.697 63.834 62.100 0.063 0.000 1.140 65 T CB -0.141 68.765 68.868 0.063 0.000 0.864 65 T HN 0.413 nan 8.240 nan 0.000 0.455 66 N N 0.860 119.603 118.700 0.072 0.000 2.188 66 N HA 0.084 4.822 4.740 -0.002 0.000 0.184 66 N C 1.797 177.349 175.510 0.070 0.000 1.018 66 N CA 0.959 54.052 53.050 0.072 0.000 0.858 66 N CB -0.374 38.146 38.487 0.055 0.000 0.989 66 N HN 0.388 nan 8.380 nan 0.000 0.426 67 M N -0.060 119.576 119.600 0.059 0.000 2.117 67 M HA -0.090 4.389 4.480 -0.002 0.000 0.262 67 M C 1.798 178.134 176.300 0.059 0.000 1.065 67 M CA 1.278 56.609 55.300 0.052 0.000 1.114 67 M CB -0.264 32.361 32.600 0.043 0.000 1.361 67 M HN 0.106 nan 8.290 nan 0.000 0.408 68 I N -0.297 120.309 120.570 0.060 0.000 2.179 68 I HA -0.312 3.856 4.170 -0.002 0.000 0.242 68 I C 2.482 178.647 176.117 0.079 0.000 1.088 68 I CA 1.003 62.338 61.300 0.057 0.000 1.357 68 I CB -0.354 37.673 38.000 0.046 0.000 1.051 68 I HN 0.327 nan 8.210 nan 0.000 0.409 69 M N 0.230 119.896 119.600 0.111 0.000 2.108 69 M HA -0.220 4.259 4.480 -0.002 0.000 0.261 69 M C 1.949 178.404 176.300 0.259 0.000 1.066 69 M CA 1.844 57.256 55.300 0.187 0.000 1.107 69 M CB -1.798 30.962 32.600 0.267 0.000 1.356 69 M HN 0.288 nan 8.290 nan 0.000 0.406 70 N N -0.216 118.594 118.700 0.184 0.000 2.205 70 N HA -0.112 4.627 4.740 -0.002 0.000 0.186 70 N C 1.583 177.170 175.510 0.127 0.000 1.015 70 N CA 1.437 54.576 53.050 0.148 0.000 0.862 70 N CB 0.045 38.576 38.487 0.075 0.000 0.986 70 N HN 0.263 nan 8.380 nan 0.000 0.429 71 S N 0.495 116.252 115.700 0.095 0.000 2.406 71 S HA -0.021 4.448 4.470 -0.002 0.000 0.228 71 S C 1.813 176.448 174.600 0.058 0.000 1.020 71 S CA 0.688 58.926 58.200 0.063 0.000 0.965 71 S CB -0.123 63.103 63.200 0.043 0.000 0.798 71 S HN 0.493 nan 8.310 nan 0.000 0.488 72 I N -3.397 117.212 120.570 0.066 0.000 4.057 72 I HA 0.395 4.564 4.170 -0.002 0.000 0.334 72 I C -0.114 176.012 176.117 0.015 0.000 1.308 72 I CA -0.220 61.090 61.300 0.016 0.000 1.125 72 I CB -0.046 37.940 38.000 -0.024 0.000 1.034 72 I HN -0.043 nan 8.210 nan 0.000 0.401 73 F N 3.927 123.885 119.950 0.014 0.000 2.541 73 F HA 0.453 4.978 4.527 -0.004 0.000 0.347 73 F C 1.397 177.201 175.800 0.007 0.000 1.242 73 F CA -0.358 57.652 58.000 0.016 0.000 1.123 73 F CB 0.223 39.233 39.000 0.017 0.000 1.354 73 F HN 0.107 nan 8.300 nan 0.000 0.621 74 G N 3.703 112.603 108.800 0.168 0.000 2.588 74 G HA2 0.217 4.175 3.960 -0.002 0.000 0.281 74 G HA3 0.217 4.175 3.960 -0.002 0.000 0.281 74 G C 1.002 175.984 174.900 0.138 0.000 1.236 74 G CA -0.669 44.499 45.100 0.113 0.000 0.969 74 G HN 0.636 nan 8.290 nan 0.000 0.504 75 L N -0.537 120.734 121.223 0.081 0.000 1.990 75 L HA -0.132 4.207 4.340 -0.002 0.000 0.213 75 L C 2.856 179.771 176.870 0.076 0.000 1.072 75 L CA 2.332 57.212 54.840 0.067 0.000 0.755 75 L CB -0.312 41.770 42.059 0.039 0.000 0.889 75 L HN 0.873 nan 8.230 nan 0.000 0.432 76 E N 0.069 120.306 120.200 0.062 0.000 2.340 76 E HA 0.068 4.417 4.350 -0.002 0.000 0.198 76 E C 0.658 177.296 176.600 0.063 0.000 0.961 76 E CA -0.290 56.144 56.400 0.057 0.000 0.905 76 E CB 0.332 30.053 29.700 0.034 0.000 0.884 76 E HN 0.484 nan 8.360 nan 0.000 0.491 77 R N 0.295 120.827 120.500 0.052 0.000 2.764 77 R HA 0.512 4.851 4.340 -0.002 0.000 0.270 77 R C -1.082 175.200 176.300 -0.030 0.000 1.014 77 R CA -0.915 55.200 56.100 0.025 0.000 0.904 77 R CB 0.844 31.155 30.300 0.019 0.000 1.236 77 R HN -0.087 nan 8.270 nan 0.000 0.466 78 I N 2.021 122.528 120.570 -0.105 0.000 2.322 78 I HA 0.074 4.242 4.170 -0.002 0.000 0.292 78 I C 0.053 176.120 176.117 -0.082 0.000 1.060 78 I CA -0.142 61.022 61.300 -0.227 0.000 1.309 78 I CB 1.118 38.901 38.000 -0.361 0.000 1.415 78 I HN 0.572 nan 8.210 nan 0.000 0.492 79 E N 6.920 127.048 120.200 -0.120 0.000 1.972 79 E HA -0.008 4.340 4.350 -0.002 0.000 0.292 79 E C 0.854 177.322 176.600 -0.220 0.000 1.193 79 E CA -0.152 56.124 56.400 -0.206 0.000 1.228 79 E CB -0.083 29.524 29.700 -0.154 0.000 1.167 79 E HN 0.661 nan 8.360 nan 0.000 0.479 80 F N 1.607 121.514 119.950 -0.070 0.000 2.250 80 F HA -0.229 4.298 4.527 0.000 0.000 0.301 80 F C 1.995 177.774 175.800 -0.035 0.000 1.077 80 F CA 1.031 58.996 58.000 -0.058 0.000 1.348 80 F CB -0.382 38.584 39.000 -0.058 0.000 1.040 80 F HN 0.200 nan 8.300 nan 0.000 0.509 81 E N 1.960 121.791 120.200 -0.616 0.000 2.265 81 E HA -0.217 4.131 4.350 -0.002 0.000 0.196 81 E C 1.511 178.038 176.600 -0.123 0.000 0.996 81 E CA 1.267 57.484 56.400 -0.305 0.000 0.832 81 E CB -0.683 28.758 29.700 -0.432 0.000 0.756 81 E HN 0.592 nan 8.360 nan 0.000 0.491 82 K N 0.561 120.889 120.400 -0.119 0.000 2.296 82 K HA 0.099 4.417 4.320 -0.002 0.000 0.200 82 K C 2.342 178.935 176.600 -0.013 0.000 1.048 82 K CA 0.370 56.622 56.287 -0.058 0.000 0.966 82 K CB -0.068 32.399 32.500 -0.056 0.000 0.754 82 K HN 0.110 nan 8.250 nan 0.000 0.466 83 L N 1.702 122.933 121.223 0.012 0.000 2.043 83 L HA -0.235 4.104 4.340 -0.002 0.000 0.212 83 L C 1.683 178.574 176.870 0.035 0.000 1.075 83 L CA 1.446 56.307 54.840 0.035 0.000 0.752 83 L CB -0.521 41.575 42.059 0.061 0.000 0.891 83 L HN 0.351 nan 8.230 nan 0.000 0.432 84 D N -2.370 118.051 120.400 0.035 0.000 2.342 84 D HA -0.062 4.576 4.640 -0.002 0.000 0.221 84 D C 1.668 177.977 176.300 0.015 0.000 1.101 84 D CA 0.153 54.172 54.000 0.031 0.000 0.837 84 D CB 0.220 41.042 40.800 0.037 0.000 0.938 84 D HN 0.248 nan 8.370 nan 0.000 0.508 85 Q N 0.108 119.912 119.800 0.006 0.000 2.388 85 Q HA 0.287 4.625 4.340 -0.002 0.000 0.204 85 Q C 0.939 176.938 176.000 -0.002 0.000 0.946 85 Q CA 0.274 56.075 55.803 -0.004 0.000 0.880 85 Q CB 1.023 29.751 28.738 -0.016 0.000 0.997 85 Q HN 0.355 nan 8.270 nan 0.000 0.552 86 I N 2.545 123.115 120.570 0.000 0.000 2.474 86 I HA 0.052 4.221 4.170 -0.002 0.000 0.287 86 I C 0.685 176.807 176.117 0.009 0.000 1.048 86 I CA -0.221 61.080 61.300 0.002 0.000 1.383 86 I CB 1.243 39.245 38.000 0.004 0.000 1.412 86 I HN 0.063 nan 8.210 nan 0.000 0.531 87 T N 1.955 116.511 114.554 0.004 0.000 2.927 87 T HA 0.265 4.614 4.350 -0.002 0.000 0.281 87 T C 1.266 175.971 174.700 0.008 0.000 0.998 87 T CA -0.661 61.443 62.100 0.006 0.000 1.019 87 T CB 1.774 70.638 68.868 -0.006 0.000 1.061 87 T HN 0.467 nan 8.240 nan 0.000 0.518 88 V N -0.224 119.697 119.914 0.013 0.000 2.392 88 V HA -0.146 3.973 4.120 -0.002 0.000 0.249 88 V C 2.477 178.573 176.094 0.003 0.000 1.059 88 V CA 1.819 64.127 62.300 0.013 0.000 1.051 88 V CB -1.258 30.576 31.823 0.019 0.000 0.658 88 V HN 0.965 nan 8.190 nan 0.000 0.455 89 E N 1.044 121.237 120.200 -0.011 0.000 2.338 89 E HA -0.251 4.098 4.350 -0.002 0.000 0.197 89 E C 1.796 178.394 176.600 -0.002 0.000 1.007 89 E CA 1.667 58.059 56.400 -0.014 0.000 0.849 89 E CB -0.466 29.208 29.700 -0.042 0.000 0.774 89 E HN 0.819 nan 8.360 nan 0.000 0.506 90 E N 0.408 120.607 120.200 -0.001 0.000 2.285 90 E HA -0.013 4.336 4.350 -0.002 0.000 0.194 90 E C 1.714 178.319 176.600 0.009 0.000 0.997 90 E CA 0.819 57.221 56.400 0.003 0.000 0.845 90 E CB 0.477 30.178 29.700 0.002 0.000 0.782 90 E HN 0.125 nan 8.360 nan 0.000 0.491 91 V N 1.283 121.204 119.914 0.012 0.000 3.570 91 V HA 0.057 4.176 4.120 -0.002 0.000 0.257 91 V C 0.978 177.083 176.094 0.019 0.000 1.272 91 V CA 0.008 62.318 62.300 0.017 0.000 1.079 91 V CB -0.019 31.816 31.823 0.021 0.000 0.829 91 V HN 0.280 nan 8.190 nan 0.000 0.454 92 M N 0.427 120.038 119.600 0.017 0.000 2.250 92 M HA 0.301 4.779 4.480 -0.002 0.000 0.325 92 M C -0.302 176.009 176.300 0.018 0.000 1.084 92 M CA 0.010 55.322 55.300 0.020 0.000 1.161 92 M CB 0.354 32.965 32.600 0.019 0.000 1.481 92 M HN 0.138 nan 8.290 nan 0.000 0.449 93 L N 3.550 124.783 121.223 0.017 0.000 2.313 93 L HA 0.251 4.590 4.340 -0.002 0.000 0.282 93 L C 1.003 177.880 176.870 0.011 0.000 1.092 93 L CA 0.651 55.497 54.840 0.010 0.000 0.831 93 L CB 1.195 43.255 42.059 0.001 0.000 1.159 93 L HN 1.016 nan 8.230 nan 0.000 0.442 94 T N -0.677 113.884 114.554 0.012 0.000 3.023 94 T HA 0.128 4.477 4.350 -0.002 0.000 0.249 94 T C 0.567 175.270 174.700 0.006 0.000 1.050 94 T CA 0.213 62.322 62.100 0.015 0.000 1.088 94 T CB -0.184 68.698 68.868 0.023 0.000 0.946 94 T HN 0.525 nan 8.240 nan 0.000 0.480 95 D N 2.324 122.724 120.400 0.001 0.000 2.522 95 D HA 0.332 4.971 4.640 -0.002 0.000 0.218 95 D C -0.066 176.228 176.300 -0.010 0.000 1.149 95 D CA -0.678 53.321 54.000 -0.003 0.000 0.981 95 D CB -0.367 40.431 40.800 -0.003 0.000 1.041 95 D HN 0.657 nan 8.370 nan 0.000 0.518 96 I N -0.303 120.262 120.570 -0.009 0.000 2.562 96 I HA 0.693 4.862 4.170 -0.002 0.000 0.301 96 I C -2.321 173.793 176.117 -0.005 0.000 1.003 96 I CA -2.388 58.902 61.300 -0.017 0.000 1.127 96 I CB 1.850 39.842 38.000 -0.014 0.000 1.304 96 I HN -0.001 nan 8.210 nan 0.000 0.446 97 P HA 0.359 nan 4.420 nan 0.000 0.272 97 P C -1.183 176.138 177.300 0.035 0.000 1.223 97 P CA -0.285 62.821 63.100 0.009 0.000 0.784 97 P CB 0.856 32.559 31.700 0.005 0.000 0.923 98 R N 0.904 121.429 120.500 0.042 0.000 2.771 98 R HA 0.712 5.051 4.340 -0.002 0.000 0.274 98 R C -0.592 175.741 176.300 0.054 0.000 0.987 98 R CA -0.952 55.185 56.100 0.062 0.000 0.908 98 R CB 1.826 32.158 30.300 0.054 0.000 1.213 98 R HN 0.398 nan 8.270 nan 0.000 0.468 99 L N 0.692 121.949 121.223 0.058 0.000 2.333 99 L HA 0.488 4.826 4.340 -0.002 0.000 0.263 99 L C -0.491 176.410 176.870 0.051 0.000 1.014 99 L CA -1.046 53.815 54.840 0.034 0.000 0.820 99 L CB 2.113 44.156 42.059 -0.026 0.000 1.352 99 L HN 0.503 nan 8.230 nan 0.000 0.421 100 H N 1.558 120.613 119.070 -0.025 0.000 2.463 100 H HA 0.246 4.801 4.556 -0.002 0.000 0.332 100 H C 0.665 175.975 175.328 -0.031 0.000 1.127 100 H CA -0.241 55.797 56.048 -0.017 0.000 1.238 100 H CB 2.058 31.810 29.762 -0.016 0.000 1.478 100 H HN 0.709 nan 8.280 nan 0.000 0.499 101 I N 3.335 123.764 120.570 -0.235 0.000 2.502 101 I HA -0.299 3.870 4.170 -0.002 0.000 0.258 101 I C 0.446 176.646 176.117 0.138 0.000 1.172 101 I CA 1.174 62.441 61.300 -0.055 0.000 1.430 101 I CB 0.105 38.017 38.000 -0.146 0.000 1.086 101 I HN 0.473 nan 8.210 nan 0.000 0.440 102 N N 0.670 119.650 118.700 0.466 0.000 2.230 102 N HA 0.061 4.800 4.740 -0.002 0.000 0.202 102 N C -0.317 175.241 175.510 0.080 0.000 1.119 102 N CA 0.046 53.221 53.050 0.208 0.000 0.851 102 N CB 0.003 38.563 38.487 0.122 0.000 0.990 102 N HN 0.278 nan 8.380 nan 0.000 0.497 103 D N 1.923 122.374 120.400 0.086 0.000 2.399 103 D HA 0.142 4.781 4.640 -0.002 0.000 0.241 103 D C -2.151 174.143 176.300 -0.011 0.000 1.133 103 D CA -1.025 52.979 54.000 0.007 0.000 0.890 103 D CB 0.676 41.471 40.800 -0.010 0.000 1.201 103 D HN 0.014 nan 8.370 nan 0.000 0.432 104 P HA -0.010 nan 4.420 nan 0.000 0.267 104 P C 1.019 178.322 177.300 0.005 0.000 1.200 104 P CA -0.303 62.805 63.100 0.014 0.000 0.772 104 P CB 0.611 32.321 31.700 0.016 0.000 0.855 105 I N 2.383 122.988 120.570 0.059 0.000 2.264 105 I HA -0.230 3.939 4.170 -0.002 0.000 0.248 105 I C 1.723 177.901 176.117 0.103 0.000 1.111 105 I CA 1.919 63.269 61.300 0.084 0.000 1.382 105 I CB -0.406 37.709 38.000 0.192 0.000 1.060 105 I HN 0.279 nan 8.210 nan 0.000 0.418 106 M N 0.004 119.678 119.600 0.123 0.000 2.213 106 M HA -0.222 4.256 4.480 -0.002 0.000 0.263 106 M C 2.242 178.612 176.300 0.116 0.000 1.062 106 M CA 1.491 56.895 55.300 0.173 0.000 1.105 106 M CB -1.260 31.409 32.600 0.114 0.000 1.385 106 M HN 0.305 nan 8.290 nan 0.000 0.417 107 K N -0.136 120.286 120.400 0.037 0.000 2.057 107 K HA -0.098 4.221 4.320 -0.002 0.000 0.206 107 K C 1.991 178.584 176.600 -0.012 0.000 1.050 107 K CA 1.562 57.849 56.287 0.000 0.000 0.935 107 K CB -0.313 32.171 32.500 -0.027 0.000 0.715 107 K HN 0.346 nan 8.250 nan 0.000 0.439 108 G N 0.608 109.335 108.800 -0.121 0.000 2.418 108 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.217 108 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.217 108 G C 1.410 176.475 174.900 0.275 0.000 1.158 108 G CA 0.527 45.448 45.100 -0.299 0.000 0.771 108 G HN 0.426 nan 8.290 nan 0.000 0.545 109 F N 1.825 121.872 119.950 0.162 0.000 2.126 109 F HA -0.101 4.425 4.527 -0.002 0.000 0.299 109 F C 2.644 178.516 175.800 0.121 0.000 1.096 109 F CA 0.898 59.022 58.000 0.206 0.000 1.255 109 F CB 0.054 39.122 39.000 0.113 0.000 0.997 109 F HN 0.236 nan 8.300 nan 0.000 0.479 110 G N 0.399 109.274 108.800 0.126 0.000 2.422 110 G HA2 -0.248 3.710 3.960 -0.002 0.000 0.218 110 G HA3 -0.248 3.710 3.960 -0.002 0.000 0.218 110 G C 1.520 176.443 174.900 0.038 0.000 1.146 110 G CA 0.730 45.812 45.100 -0.031 0.000 0.769 110 G HN 0.350 nan 8.290 nan 0.000 0.547 111 M N 0.809 120.468 119.600 0.099 0.000 2.349 111 M HA 0.013 4.492 4.480 -0.002 0.000 0.266 111 M C 2.411 178.792 176.300 0.134 0.000 1.076 111 M CA 0.708 56.065 55.300 0.094 0.000 1.126 111 M CB 0.110 32.762 32.600 0.088 0.000 1.392 111 M HN 0.207 nan 8.290 nan 0.000 0.440 112 V N -2.718 117.334 119.914 0.229 0.000 3.573 112 V HA -0.009 4.110 4.120 -0.002 0.000 0.270 112 V C 1.692 177.875 176.094 0.149 0.000 1.221 112 V CA 0.683 63.111 62.300 0.215 0.000 1.163 112 V CB -1.171 30.822 31.823 0.284 0.000 0.847 112 V HN 0.373 nan 8.190 nan 0.000 0.468 113 I N 1.206 121.842 120.570 0.110 0.000 2.252 113 I HA -0.087 4.081 4.170 -0.002 0.000 0.245 113 I C 2.065 178.204 176.117 0.035 0.000 1.102 113 I CA 1.448 62.783 61.300 0.058 0.000 1.385 113 I CB -0.240 37.755 38.000 -0.008 0.000 1.064 113 I HN 0.360 nan 8.210 nan 0.000 0.414 114 N N 0.793 119.508 118.700 0.025 0.000 2.236 114 N HA 0.084 4.822 4.740 -0.002 0.000 0.196 114 N C -0.543 174.965 175.510 -0.003 0.000 1.114 114 N CA 0.195 53.249 53.050 0.007 0.000 0.859 114 N CB 0.173 38.658 38.487 -0.004 0.000 0.982 114 N HN 0.380 nan 8.380 nan 0.000 0.493 115 N N -1.321 117.384 118.700 0.007 0.000 2.296 115 N HA 0.344 5.083 4.740 -0.002 0.000 0.294 115 N C 1.061 176.568 175.510 -0.005 0.000 1.033 115 N CA -0.542 52.486 53.050 -0.038 0.000 0.839 115 N CB 2.001 40.450 38.487 -0.064 0.000 1.395 115 N HN -0.138 nan 8.380 nan 0.000 0.479 116 G N 0.952 109.732 108.800 -0.033 0.000 2.450 116 G HA2 -0.043 3.915 3.960 -0.002 0.000 0.220 116 G HA3 -0.043 3.915 3.960 -0.002 0.000 0.220 116 G C -0.068 174.962 174.900 0.218 0.000 1.130 116 G CA 1.229 46.381 45.100 0.086 0.000 0.760 116 G HN 0.591 nan 8.290 nan 0.000 0.557 117 F N -3.035 116.971 119.950 0.093 0.000 2.719 117 F HA 0.677 5.203 4.527 -0.002 0.000 0.309 117 F C -1.501 174.392 175.800 0.156 0.000 1.138 117 F CA -1.882 56.189 58.000 0.120 0.000 0.943 117 F CB 1.215 40.283 39.000 0.115 0.000 1.304 117 F HN -0.101 nan 8.300 nan 0.000 0.445 118 V N 1.471 121.633 119.914 0.413 0.000 2.656 118 V HA 0.424 4.543 4.120 -0.002 0.000 0.307 118 V C -0.419 175.926 176.094 0.419 0.000 1.051 118 V CA -0.901 61.575 62.300 0.292 0.000 0.893 118 V CB 1.706 33.673 31.823 0.241 0.000 0.999 118 V HN 1.167 nan 8.190 nan 0.000 0.426 119 C N 4.314 123.833 119.300 0.364 0.000 2.601 119 C HA 0.535 4.993 4.460 -0.002 0.000 0.409 119 C C 0.463 175.617 174.990 0.272 0.000 1.293 119 C CA -0.497 58.775 59.018 0.423 0.000 2.101 119 C CB 0.292 28.277 27.740 0.408 0.000 2.639 119 C HN 0.629 nan 8.230 nan 0.000 0.592 120 V N 3.981 124.018 119.914 0.205 0.000 2.513 120 V HA 0.567 4.686 4.120 -0.002 0.000 0.299 120 V C -0.011 176.072 176.094 -0.017 0.000 1.035 120 V CA -0.358 61.975 62.300 0.056 0.000 0.889 120 V CB 1.523 33.352 31.823 0.010 0.000 0.988 120 V HN 1.018 nan 8.190 nan 0.000 0.440 121 E N 3.087 123.253 120.200 -0.056 0.000 2.423 121 E HA 0.638 4.987 4.350 -0.002 0.000 0.269 121 E C -1.122 175.305 176.600 -0.287 0.000 0.948 121 E CA -1.067 55.278 56.400 -0.091 0.000 0.802 121 E CB 2.020 31.720 29.700 -0.000 0.000 1.339 121 E HN 0.645 nan 8.360 nan 0.000 0.445 122 N N -0.480 118.073 118.700 -0.245 0.000 2.879 122 N HA 0.100 4.839 4.740 -0.002 0.000 0.329 122 N C 0.339 175.763 175.510 -0.144 0.000 1.337 122 N CA -0.195 52.630 53.050 -0.375 0.000 0.844 122 N CB -0.004 38.378 38.487 -0.176 0.000 1.236 122 N HN 0.580 nan 8.380 nan 0.000 0.601 123 D N -0.942 119.483 120.400 0.041 0.000 2.265 123 D HA -0.186 4.453 4.640 -0.002 0.000 0.208 123 D C -0.040 176.299 176.300 0.066 0.000 0.977 123 D CA 1.232 55.320 54.000 0.146 0.000 0.871 123 D CB -0.213 40.676 40.800 0.150 0.000 0.925 123 D HN 0.757 nan 8.370 nan 0.000 0.485 124 E N 0.720 120.939 120.200 0.032 0.000 2.499 124 E HA 0.006 4.355 4.350 -0.002 0.000 0.199 124 E C 0.043 176.656 176.600 0.021 0.000 1.016 124 E CA -0.198 56.218 56.400 0.027 0.000 0.933 124 E CB 0.125 29.840 29.700 0.025 0.000 1.050 124 E HN 0.178 nan 8.360 nan 0.000 0.462 125 Q N -1.502 118.307 119.800 0.014 0.000 2.461 125 Q HA -0.198 4.141 4.340 -0.002 0.000 0.273 125 Q C -0.256 175.757 176.000 0.022 0.000 1.163 125 Q CA 0.578 56.386 55.803 0.008 0.000 0.929 125 Q CB -2.709 26.028 28.738 -0.002 0.000 1.334 125 Q HN 0.172 nan 8.270 nan 0.000 0.499 126 V N 1.726 121.662 119.914 0.037 0.000 2.546 126 V HA 0.327 4.445 4.120 -0.002 0.000 0.284 126 V C 0.535 176.709 176.094 0.134 0.000 1.050 126 V CA -0.574 61.788 62.300 0.104 0.000 0.981 126 V CB 0.758 32.648 31.823 0.111 0.000 0.990 126 V HN 0.350 nan 8.190 nan 0.000 0.474 127 F N 4.549 124.509 119.950 0.016 0.000 2.557 127 F HA 0.145 4.671 4.527 -0.003 0.000 0.384 127 F C 1.261 177.124 175.800 0.104 0.000 1.057 127 F CA 0.223 58.208 58.000 -0.027 0.000 1.169 127 F CB 0.448 39.300 39.000 -0.247 0.000 1.070 127 F HN 0.625 nan 8.300 nan 0.000 0.554 128 E N 3.768 123.692 120.200 -0.460 0.000 2.413 128 E HA 0.294 4.643 4.350 -0.002 0.000 0.203 128 E C 0.988 177.253 176.600 -0.559 0.000 0.957 128 E CA 0.628 56.802 56.400 -0.376 0.000 0.950 128 E CB 0.648 30.220 29.700 -0.214 0.000 0.957 128 E HN 0.826 nan 8.360 nan 0.000 0.497 129 G N 0.611 108.840 108.800 -0.952 0.000 2.333 129 G HA2 0.262 4.221 3.960 -0.002 0.000 0.288 129 G HA3 0.262 4.221 3.960 -0.002 0.000 0.288 129 G C -1.747 173.021 174.900 -0.219 0.000 1.286 129 G CA -0.822 43.921 45.100 -0.595 0.000 0.865 129 G HN -0.055 nan 8.290 nan 0.000 0.506 130 I N 0.316 120.928 120.570 0.070 0.000 2.465 130 I HA 0.507 4.675 4.170 -0.002 0.000 0.291 130 I C -1.246 175.038 176.117 0.277 0.000 1.014 130 I CA -0.809 60.646 61.300 0.258 0.000 1.093 130 I CB 1.564 39.688 38.000 0.206 0.000 1.267 130 I HN 0.473 nan 8.210 nan 0.000 0.431 131 F N 5.919 125.987 119.950 0.196 0.000 2.388 131 F HA 0.512 5.038 4.527 -0.001 0.000 0.358 131 F C 0.461 176.385 175.800 0.208 0.000 1.122 131 F CA -0.266 57.835 58.000 0.168 0.000 1.056 131 F CB 1.077 40.167 39.000 0.151 0.000 1.155 131 F HN 0.568 nan 8.300 nan 0.000 0.461 132 T N 2.142 116.562 114.554 -0.223 0.000 2.950 132 T HA 0.443 4.792 4.350 -0.002 0.000 0.288 132 T C 1.176 175.742 174.700 -0.224 0.000 1.035 132 T CA -0.867 61.184 62.100 -0.082 0.000 1.028 132 T CB 1.865 70.725 68.868 -0.013 0.000 1.109 132 T HN 0.703 nan 8.240 nan 0.000 0.514 133 R N -0.246 120.226 120.500 -0.046 0.000 2.096 133 R HA -0.029 4.310 4.340 -0.002 0.000 0.235 133 R C 2.691 178.926 176.300 -0.109 0.000 1.127 133 R CA 1.271 57.343 56.100 -0.046 0.000 0.968 133 R CB -0.250 30.069 30.300 0.031 0.000 0.861 133 R HN 0.650 nan 8.270 nan 0.000 0.440 134 R N 0.573 121.017 120.500 -0.094 0.000 2.081 134 R HA -0.125 4.213 4.340 -0.002 0.000 0.235 134 R C 2.156 178.367 176.300 -0.148 0.000 1.131 134 R CA 1.441 57.481 56.100 -0.099 0.000 0.960 134 R CB -0.332 29.925 30.300 -0.071 0.000 0.856 134 R HN 0.157 nan 8.270 nan 0.000 0.436 135 V N 0.263 120.052 119.914 -0.209 0.000 2.427 135 V HA -0.158 3.960 4.120 -0.002 0.000 0.248 135 V C 2.101 178.003 176.094 -0.321 0.000 1.051 135 V CA 1.609 63.771 62.300 -0.230 0.000 1.048 135 V CB 0.106 31.783 31.823 -0.244 0.000 0.666 135 V HN 0.224 nan 8.190 nan 0.000 0.456 136 V N 0.143 119.818 119.914 -0.398 0.000 2.261 136 V HA -0.252 3.866 4.120 -0.002 0.000 0.246 136 V C 2.409 178.285 176.094 -0.364 0.000 1.047 136 V CA 2.476 64.507 62.300 -0.450 0.000 1.015 136 V CB -0.603 30.952 31.823 -0.447 0.000 0.642 136 V HN 0.502 nan 8.190 nan 0.000 0.446 137 L N -0.184 120.896 121.223 -0.238 0.000 2.042 137 L HA -0.228 4.111 4.340 -0.002 0.000 0.210 137 L C 2.585 179.374 176.870 -0.135 0.000 1.076 137 L CA 2.001 56.749 54.840 -0.154 0.000 0.749 137 L CB -0.616 41.392 42.059 -0.086 0.000 0.893 137 L HN 0.317 nan 8.230 nan 0.000 0.432 138 K N -0.222 120.096 120.400 -0.135 0.000 2.097 138 K HA -0.171 4.148 4.320 -0.002 0.000 0.205 138 K C 2.078 178.612 176.600 -0.110 0.000 1.050 138 K CA 1.116 57.343 56.287 -0.100 0.000 0.938 138 K CB 0.160 32.610 32.500 -0.083 0.000 0.718 138 K HN 0.200 nan 8.250 nan 0.000 0.442 139 E N 0.798 120.889 120.200 -0.181 0.000 2.046 139 E HA -0.127 4.222 4.350 -0.002 0.000 0.190 139 E C 2.098 178.610 176.600 -0.146 0.000 0.982 139 E CA 0.849 57.130 56.400 -0.199 0.000 0.800 139 E CB -0.124 29.329 29.700 -0.412 0.000 0.756 139 E HN 0.353 nan 8.360 nan 0.000 0.449 140 L N 1.740 122.843 121.223 -0.200 0.000 2.191 140 L HA -0.152 4.187 4.340 -0.002 0.000 0.212 140 L C 2.426 179.268 176.870 -0.048 0.000 1.103 140 L CA 0.749 55.499 54.840 -0.150 0.000 0.769 140 L CB -0.480 41.447 42.059 -0.220 0.000 0.908 140 L HN 0.180 nan 8.230 nan 0.000 0.438 141 N N 0.950 119.619 118.700 -0.051 0.000 2.109 141 N HA -0.188 4.551 4.740 -0.002 0.000 0.188 141 N C 1.745 177.261 175.510 0.011 0.000 1.034 141 N CA 1.270 54.310 53.050 -0.017 0.000 0.846 141 N CB 0.108 38.577 38.487 -0.029 0.000 1.010 141 N HN 0.288 nan 8.380 nan 0.000 0.425 142 K N -0.197 120.204 120.400 0.002 0.000 2.160 142 K HA -0.200 4.119 4.320 -0.002 0.000 0.206 142 K C 2.195 178.814 176.600 0.032 0.000 1.047 142 K CA 1.117 57.409 56.287 0.009 0.000 0.930 142 K CB -0.309 32.191 32.500 0.000 0.000 0.720 142 K HN 0.354 nan 8.250 nan 0.000 0.450 143 H N 1.077 120.121 119.070 -0.042 0.000 2.284 143 H HA -0.015 4.540 4.556 -0.002 0.000 0.304 143 H C 1.017 176.334 175.328 -0.018 0.000 1.069 143 H CA 0.869 56.899 56.048 -0.030 0.000 1.327 143 H CB 0.042 29.779 29.762 -0.042 0.000 1.387 143 H HN -0.106 nan 8.280 nan 0.000 0.498 144 I N 0.000 120.723 120.570 0.255 0.000 2.984 144 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 144 I CA 0.000 61.398 61.300 0.163 0.000 1.566 144 I CB 0.000 38.046 38.000 0.077 0.000 1.214 144 I HN 0.000 nan 8.210 nan 0.000 0.494