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 2o1c_1_B DATA FIRST_RESID 4 DATA SEQUENCE KVYKRPVSIL VVIYAQDTKR VLMLQRRDDP DFWQSVTGSV EEGETAPQAA DATA SEQUENCE MREVKEEVTI DVVAEQLTLI DCQRTVEFEI FSHLRHRYAP GVTRNTESWF DATA SEQUENCE CLALPHERQI VFTEHLAYKW LDAPAAAALT KSWSNRQAIE QFVINA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.469 176.600 -0.218 0.000 0.988 4 K CA 0.000 56.205 56.287 -0.136 0.000 0.838 4 K CB 0.000 32.438 32.500 -0.104 0.000 1.064 5 V N 3.029 122.831 119.914 -0.186 0.000 2.872 5 V HA -0.008 4.112 4.120 -0.000 0.000 0.307 5 V C 0.063 176.049 176.094 -0.181 0.000 1.072 5 V CA 0.206 62.384 62.300 -0.203 0.000 1.148 5 V CB -0.185 31.568 31.823 -0.116 0.000 0.954 5 V HN 0.448 nan 8.190 nan 0.000 0.490 6 Y N 3.014 123.256 120.300 -0.097 0.000 2.425 6 Y HA 0.222 4.772 4.550 -0.000 0.000 0.331 6 Y C 0.857 176.631 175.900 -0.209 0.000 1.157 6 Y CA -0.480 57.532 58.100 -0.146 0.000 1.372 6 Y CB 0.213 38.622 38.460 -0.086 0.000 1.253 6 Y HN 0.518 nan 8.280 nan 0.000 0.536 7 K N 3.658 123.936 120.400 -0.203 0.000 2.436 7 K HA 0.130 4.449 4.320 -0.000 0.000 0.275 7 K C 0.042 176.509 176.600 -0.222 0.000 0.999 7 K CA -0.371 55.685 56.287 -0.384 0.000 0.980 7 K CB 0.464 32.412 32.500 -0.919 0.000 0.919 7 K HN 0.430 nan 8.250 nan 0.000 0.484 8 R N 2.999 123.468 120.500 -0.053 0.000 2.349 8 R HA 0.134 4.474 4.340 -0.000 0.000 0.299 8 R C -2.019 174.394 176.300 0.188 0.000 1.027 8 R CA -1.950 54.189 56.100 0.064 0.000 0.958 8 R CB 0.752 31.071 30.300 0.031 0.000 1.047 8 R HN 0.464 nan 8.270 nan 0.000 0.468 9 P HA 0.091 nan 4.420 nan 0.000 0.249 9 P C -0.488 176.800 177.300 -0.020 0.000 1.593 9 P CA 0.097 63.251 63.100 0.090 0.000 0.896 9 P CB 0.344 32.025 31.700 -0.032 0.000 1.581 10 V N 0.237 120.160 119.914 0.015 0.000 2.483 10 V HA 0.491 4.610 4.120 -0.000 0.000 0.297 10 V C 0.208 176.315 176.094 0.022 0.000 1.027 10 V CA -0.312 61.984 62.300 -0.007 0.000 0.855 10 V CB 1.941 33.764 31.823 -0.000 0.000 0.995 10 V HN 0.283 nan 8.190 nan 0.000 0.424 11 S N 4.934 120.650 115.700 0.027 0.000 2.651 11 S HA 0.917 5.387 4.470 -0.000 0.000 0.279 11 S C -0.989 173.681 174.600 0.117 0.000 1.148 11 S CA -0.829 57.410 58.200 0.065 0.000 0.837 11 S CB 2.261 65.507 63.200 0.077 0.000 1.138 11 S HN 0.882 nan 8.310 nan 0.000 0.478 12 I N -0.923 119.726 120.570 0.132 0.000 2.846 12 I HA 0.913 5.083 4.170 -0.000 0.000 0.307 12 I C -1.272 174.969 176.117 0.206 0.000 1.053 12 I CA -1.160 60.270 61.300 0.216 0.000 1.050 12 I CB 1.672 39.753 38.000 0.134 0.000 1.239 12 I HN 0.700 nan 8.210 nan 0.000 0.439 13 L N 5.092 126.495 121.223 0.300 0.000 2.409 13 L HA 0.759 5.099 4.340 -0.000 0.000 0.272 13 L C -1.433 175.551 176.870 0.190 0.000 0.980 13 L CA -0.458 54.492 54.840 0.183 0.000 0.826 13 L CB 2.001 44.145 42.059 0.142 0.000 1.268 13 L HN 0.532 nan 8.230 nan 0.000 0.407 14 V N 5.976 125.943 119.914 0.088 0.000 2.326 14 V HA 0.340 4.459 4.120 -0.000 0.000 0.281 14 V C -0.174 175.942 176.094 0.035 0.000 1.015 14 V CA -0.739 61.611 62.300 0.083 0.000 0.823 14 V CB 1.490 33.328 31.823 0.024 0.000 1.009 14 V HN 0.518 nan 8.190 nan 0.000 0.436 15 V N 6.941 126.880 119.914 0.042 0.000 2.381 15 V HA 0.247 4.367 4.120 -0.000 0.000 0.257 15 V C 0.358 176.556 176.094 0.174 0.000 1.057 15 V CA 0.150 62.492 62.300 0.070 0.000 1.013 15 V CB 0.106 31.959 31.823 0.050 0.000 1.069 15 V HN 0.624 nan 8.190 nan 0.000 0.484 16 I N 7.136 127.774 120.570 0.114 0.000 2.371 16 I HA 0.448 4.618 4.170 -0.000 0.000 0.290 16 I C -0.155 176.123 176.117 0.269 0.000 1.028 16 I CA -0.297 61.070 61.300 0.111 0.000 1.345 16 I CB 0.647 38.653 38.000 0.009 0.000 1.407 16 I HN 0.721 nan 8.210 nan 0.000 0.501 17 Y N 4.518 124.934 120.300 0.194 0.000 2.615 17 Y HA 0.824 5.374 4.550 -0.000 0.000 0.341 17 Y C -0.821 175.230 175.900 0.252 0.000 1.089 17 Y CA -1.586 56.684 58.100 0.283 0.000 1.049 17 Y CB 1.040 39.601 38.460 0.169 0.000 1.296 17 Y HN 0.494 nan 8.280 nan 0.000 0.470 18 A N 1.973 124.970 122.820 0.295 0.000 2.289 18 A HA 0.374 4.694 4.320 -0.000 0.000 0.298 18 A C 0.864 178.493 177.584 0.075 0.000 1.208 18 A CA -0.489 51.546 52.037 -0.004 0.000 0.845 18 A CB 1.224 20.087 19.000 -0.228 0.000 1.125 18 A HN 0.903 nan 8.150 nan 0.000 0.517 19 Q N 1.794 121.560 119.800 -0.058 0.000 2.135 19 Q HA -0.213 4.127 4.340 -0.000 0.000 0.204 19 Q C 1.258 177.281 176.000 0.040 0.000 0.981 19 Q CA 2.858 58.674 55.803 0.023 0.000 0.856 19 Q CB -0.052 28.640 28.738 -0.078 0.000 0.902 19 Q HN 0.899 nan 8.270 nan 0.000 0.425 20 D N -1.840 118.550 120.400 -0.017 0.000 2.162 20 D HA -0.098 4.542 4.640 -0.000 0.000 0.205 20 D C 1.689 178.010 176.300 0.035 0.000 0.964 20 D CA 1.890 55.900 54.000 0.017 0.000 0.847 20 D CB -1.003 39.832 40.800 0.058 0.000 0.988 20 D HN 0.391 nan 8.370 nan 0.000 0.480 21 T N -3.284 111.285 114.554 0.026 0.000 3.051 21 T HA 0.113 4.463 4.350 -0.000 0.000 0.255 21 T C 0.836 175.573 174.700 0.062 0.000 1.085 21 T CA 0.025 62.141 62.100 0.027 0.000 1.109 21 T CB 0.045 68.907 68.868 -0.010 0.000 0.921 21 T HN -0.076 nan 8.240 nan 0.000 0.488 22 K N 0.645 121.113 120.400 0.113 0.000 3.281 22 K HA -0.125 4.195 4.320 -0.000 0.000 0.295 22 K C -0.096 176.604 176.600 0.167 0.000 1.233 22 K CA 0.457 56.839 56.287 0.158 0.000 0.866 22 K CB -1.917 30.623 32.500 0.068 0.000 1.265 22 K HN 0.595 nan 8.250 nan 0.000 0.482 23 R N 0.266 120.881 120.500 0.191 0.000 2.539 23 R HA 0.350 4.690 4.340 -0.000 0.000 0.275 23 R C 0.363 176.936 176.300 0.456 0.000 1.077 23 R CA -0.374 55.890 56.100 0.273 0.000 1.097 23 R CB 0.846 31.314 30.300 0.281 0.000 1.018 23 R HN -0.134 nan 8.270 nan 0.000 0.483 24 V N 4.082 124.216 119.914 0.366 0.000 2.435 24 V HA 0.163 4.283 4.120 -0.000 0.000 0.290 24 V C -0.259 175.927 176.094 0.153 0.000 1.030 24 V CA -0.866 61.609 62.300 0.291 0.000 0.881 24 V CB 1.560 33.467 31.823 0.139 0.000 0.983 24 V HN 0.469 nan 8.190 nan 0.000 0.445 25 L N 6.672 127.838 121.223 -0.096 0.000 2.313 25 L HA 0.463 4.803 4.340 -0.000 0.000 0.282 25 L C -0.219 176.504 176.870 -0.246 0.000 1.092 25 L CA 0.632 55.141 54.840 -0.551 0.000 0.831 25 L CB 0.458 41.987 42.059 -0.883 0.000 1.159 25 L HN 0.514 nan 8.230 nan 0.000 0.442 26 M N 6.836 126.343 119.600 -0.154 0.000 2.393 26 M HA 0.482 4.962 4.480 -0.000 0.000 0.316 26 M C -0.998 175.376 176.300 0.123 0.000 1.087 26 M CA -0.429 54.891 55.300 0.035 0.000 0.937 26 M CB 1.669 34.344 32.600 0.125 0.000 1.668 26 M HN 0.422 nan 8.290 nan 0.000 0.438 27 L N 1.676 122.878 121.223 -0.036 0.000 2.365 27 L HA 0.501 4.841 4.340 -0.000 0.000 0.273 27 L C 0.028 176.617 176.870 -0.467 0.000 1.000 27 L CA -0.566 54.023 54.840 -0.418 0.000 0.819 27 L CB 2.099 43.483 42.059 -1.124 0.000 1.284 27 L HN 0.642 nan 8.230 nan 0.000 0.418 28 Q N 3.469 122.745 119.800 -0.873 0.000 2.314 28 Q HA 0.303 4.643 4.340 -0.000 0.000 0.257 28 Q C -0.517 175.272 176.000 -0.352 0.000 0.975 28 Q CA -0.550 54.561 55.803 -1.153 0.000 0.933 28 Q CB 0.793 28.543 28.738 -1.648 0.000 1.195 28 Q HN 0.495 nan 8.270 nan 0.000 0.426 29 R N 1.961 122.334 120.500 -0.211 0.000 2.694 29 R HA 0.028 4.368 4.340 -0.000 0.000 0.268 29 R C 1.265 177.470 176.300 -0.158 0.000 1.061 29 R CA 0.205 56.212 56.100 -0.156 0.000 1.133 29 R CB 0.575 30.758 30.300 -0.194 0.000 1.020 29 R HN 0.719 nan 8.270 nan 0.000 0.475 30 R N 0.709 121.110 120.500 -0.166 0.000 2.223 30 R HA -0.045 4.295 4.340 -0.000 0.000 0.198 30 R C 0.422 176.694 176.300 -0.046 0.000 0.984 30 R CA 1.080 57.121 56.100 -0.098 0.000 1.018 30 R CB 0.068 30.309 30.300 -0.099 0.000 0.945 30 R HN 0.634 nan 8.270 nan 0.000 0.479 31 D N 0.380 120.755 120.400 -0.041 0.000 2.183 31 D HA -0.115 4.525 4.640 -0.000 0.000 0.205 31 D C 0.051 176.416 176.300 0.109 0.000 0.962 31 D CA 0.624 54.639 54.000 0.025 0.000 0.849 31 D CB -0.160 40.644 40.800 0.007 0.000 0.978 31 D HN 0.149 nan 8.370 nan 0.000 0.488 32 D N -0.111 120.374 120.400 0.141 0.000 2.408 32 D HA 0.246 4.885 4.640 -0.000 0.000 0.261 32 D C -2.169 174.224 176.300 0.154 0.000 1.190 32 D CA -2.338 51.803 54.000 0.235 0.000 0.910 32 D CB 1.841 42.932 40.800 0.486 0.000 1.097 32 D HN -0.206 nan 8.370 nan 0.000 0.522 33 P HA -0.015 nan 4.420 nan 0.000 0.231 33 P C 0.425 177.755 177.300 0.049 0.000 1.158 33 P CA 0.649 63.752 63.100 0.004 0.000 0.763 33 P CB 0.418 32.125 31.700 0.013 0.000 0.805 34 D N -2.120 118.365 120.400 0.142 0.000 2.349 34 D HA 0.014 4.653 4.640 -0.000 0.000 0.215 34 D C -0.033 176.466 176.300 0.331 0.000 1.016 34 D CA 0.317 54.444 54.000 0.212 0.000 0.870 34 D CB -0.056 40.820 40.800 0.126 0.000 0.917 34 D HN 0.129 nan 8.370 nan 0.000 0.524 35 F N 1.427 121.450 119.950 0.122 0.000 2.313 35 F HA 0.266 4.793 4.527 -0.000 0.000 0.369 35 F C -0.872 174.980 175.800 0.086 0.000 1.109 35 F CA -1.598 56.503 58.000 0.168 0.000 1.132 35 F CB -0.129 38.980 39.000 0.181 0.000 1.291 35 F HN -0.232 nan 8.300 nan 0.000 0.496 36 W N 5.496 127.049 121.300 0.423 0.000 2.438 36 W HA 0.593 5.253 4.660 -0.001 0.000 0.324 36 W C -0.539 176.115 176.519 0.225 0.000 1.119 36 W CA -0.272 57.200 57.345 0.211 0.000 1.221 36 W CB 1.148 30.661 29.460 0.089 0.000 1.253 36 W HN 0.499 nan 8.180 nan 0.000 0.555 37 Q N 0.461 120.417 119.800 0.260 0.000 2.534 37 Q HA 0.660 5.000 4.340 -0.000 0.000 0.290 37 Q C -0.685 175.314 176.000 -0.002 0.000 0.991 37 Q CA -1.087 54.791 55.803 0.124 0.000 0.783 37 Q CB 1.556 30.290 28.738 -0.006 0.000 1.470 37 Q HN 0.248 nan 8.270 nan 0.000 0.406 38 S N 0.030 115.719 115.700 -0.019 0.000 2.626 38 S HA 0.237 4.706 4.470 -0.000 0.000 0.257 38 S C 0.149 174.705 174.600 -0.072 0.000 1.288 38 S CA -0.655 57.508 58.200 -0.062 0.000 0.980 38 S CB 0.552 63.725 63.200 -0.046 0.000 0.975 38 S HN 0.413 nan 8.310 nan 0.000 0.577 39 V N 2.281 122.156 119.914 -0.065 0.000 2.540 39 V HA 0.278 4.398 4.120 -0.000 0.000 0.297 39 V C 0.775 176.869 176.094 0.000 0.000 1.024 39 V CA 0.346 62.629 62.300 -0.029 0.000 1.105 39 V CB -0.120 31.682 31.823 -0.034 0.000 0.938 39 V HN 1.049 nan 8.190 nan 0.000 0.482 40 T N 1.897 116.460 114.554 0.014 0.000 2.883 40 T HA 0.924 5.274 4.350 -0.000 0.000 0.296 40 T C -0.295 174.406 174.700 0.001 0.000 1.117 40 T CA -0.200 61.910 62.100 0.015 0.000 1.006 40 T CB 2.309 71.179 68.868 0.004 0.000 1.191 40 T HN 1.247 nan 8.240 nan 0.000 0.508 41 G N 0.099 108.905 108.800 0.010 0.000 2.368 41 G HA2 0.500 4.460 3.960 -0.000 0.000 0.293 41 G HA3 0.500 4.460 3.960 -0.000 0.000 0.293 41 G C -1.117 173.786 174.900 0.005 0.000 1.467 41 G CA -0.881 44.212 45.100 -0.011 0.000 0.804 41 G HN 0.813 nan 8.290 nan 0.000 0.535 42 S N -1.024 114.669 115.700 -0.011 0.000 2.580 42 S HA 0.430 4.900 4.470 -0.000 0.000 0.274 42 S C 0.523 175.121 174.600 -0.004 0.000 1.329 42 S CA -0.414 57.786 58.200 0.001 0.000 1.036 42 S CB 1.462 64.650 63.200 -0.020 0.000 0.919 42 S HN 0.682 nan 8.310 nan 0.000 0.515 43 V N 4.388 124.307 119.914 0.009 0.000 2.389 43 V HA 0.174 4.293 4.120 -0.000 0.000 0.264 43 V C 0.556 176.649 176.094 -0.002 0.000 1.049 43 V CA -0.381 61.920 62.300 0.003 0.000 0.932 43 V CB 0.376 32.210 31.823 0.018 0.000 1.011 43 V HN 0.730 nan 8.190 nan 0.000 0.475 44 E N 3.121 123.314 120.200 -0.011 0.000 2.345 44 E HA 0.222 4.572 4.350 -0.000 0.000 0.259 44 E C 0.243 176.839 176.600 -0.007 0.000 1.117 44 E CA -0.456 55.937 56.400 -0.011 0.000 0.913 44 E CB 0.862 30.550 29.700 -0.020 0.000 1.057 44 E HN 0.586 nan 8.360 nan 0.000 0.432 45 E N -0.169 120.028 120.200 -0.004 0.000 2.529 45 E HA 0.045 4.395 4.350 -0.000 0.000 0.259 45 E C 0.636 177.233 176.600 -0.006 0.000 0.966 45 E CA 1.014 57.412 56.400 -0.002 0.000 0.937 45 E CB 0.288 29.988 29.700 -0.001 0.000 0.923 45 E HN 0.773 nan 8.360 nan 0.000 0.468 46 G N 3.637 112.435 108.800 -0.004 0.000 2.176 46 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.253 46 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.253 46 G C 0.019 174.915 174.900 -0.007 0.000 0.979 46 G CA 0.226 45.323 45.100 -0.005 0.000 0.641 46 G HN 0.548 nan 8.290 nan 0.000 0.530 47 E N 1.042 121.238 120.200 -0.007 0.000 2.183 47 E HA 0.511 4.861 4.350 -0.000 0.000 0.271 47 E C 0.618 177.217 176.600 -0.001 0.000 0.919 47 E CA -0.066 56.328 56.400 -0.010 0.000 0.781 47 E CB 1.486 31.175 29.700 -0.018 0.000 1.140 47 E HN 0.363 nan 8.360 nan 0.000 0.402 48 T N -1.152 113.403 114.554 0.001 0.000 2.849 48 T HA 0.356 4.706 4.350 -0.000 0.000 0.284 48 T C 1.228 175.940 174.700 0.021 0.000 1.004 48 T CA -0.132 61.980 62.100 0.020 0.000 1.021 48 T CB 1.506 70.391 68.868 0.028 0.000 1.013 48 T HN 0.468 nan 8.240 nan 0.000 0.527 49 A N 1.569 124.435 122.820 0.077 0.000 1.883 49 A HA 0.066 4.386 4.320 -0.000 0.000 0.217 49 A C -0.132 177.417 177.584 -0.057 0.000 1.186 49 A CA 1.362 53.471 52.037 0.120 0.000 0.624 49 A CB -2.056 17.144 19.000 0.334 0.000 0.822 49 A HN 0.747 nan 8.150 nan 0.000 0.444 50 P HA -0.173 nan 4.420 nan 0.000 0.215 50 P C 1.471 178.642 177.300 -0.216 0.000 1.153 50 P CA 1.518 64.496 63.100 -0.203 0.000 0.853 50 P CB -0.144 31.592 31.700 0.060 0.000 0.788 51 Q N -0.730 119.008 119.800 -0.104 0.000 2.096 51 Q HA -0.154 4.185 4.340 -0.000 0.000 0.204 51 Q C 2.241 178.173 176.000 -0.113 0.000 0.982 51 Q CA 1.769 57.520 55.803 -0.088 0.000 0.850 51 Q CB -0.722 27.988 28.738 -0.046 0.000 0.901 51 Q HN 0.181 nan 8.270 nan 0.000 0.422 52 A N 0.959 123.707 122.820 -0.120 0.000 1.898 52 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 52 A C 2.295 179.777 177.584 -0.170 0.000 1.181 52 A CA 1.532 53.501 52.037 -0.114 0.000 0.620 52 A CB -0.835 18.121 19.000 -0.074 0.000 0.819 52 A HN 0.404 nan 8.150 nan 0.000 0.442 53 A N -0.674 121.956 122.820 -0.315 0.000 1.883 53 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 53 A C 2.289 179.715 177.584 -0.262 0.000 1.186 53 A CA 1.962 53.756 52.037 -0.404 0.000 0.624 53 A CB -0.537 17.889 19.000 -0.956 0.000 0.822 53 A HN 0.523 nan 8.150 nan 0.000 0.444 54 M N -1.512 117.946 119.600 -0.237 0.000 2.117 54 M HA -0.137 4.343 4.480 -0.000 0.000 0.262 54 M C 2.410 178.649 176.300 -0.102 0.000 1.065 54 M CA 1.796 57.009 55.300 -0.145 0.000 1.114 54 M CB -0.221 32.309 32.600 -0.117 0.000 1.361 54 M HN 0.520 nan 8.290 nan 0.000 0.408 55 R N 0.312 120.754 120.500 -0.097 0.000 2.073 55 R HA -0.165 4.174 4.340 -0.000 0.000 0.234 55 R C 1.853 178.115 176.300 -0.063 0.000 1.134 55 R CA 1.508 57.566 56.100 -0.070 0.000 0.952 55 R CB -0.117 30.145 30.300 -0.064 0.000 0.850 55 R HN 0.306 nan 8.270 nan 0.000 0.433 56 E N 0.179 120.335 120.200 -0.073 0.000 2.106 56 E HA -0.127 4.222 4.350 -0.000 0.000 0.192 56 E C 2.097 178.671 176.600 -0.044 0.000 0.984 56 E CA 1.112 57.480 56.400 -0.054 0.000 0.806 56 E CB -0.111 29.556 29.700 -0.054 0.000 0.750 56 E HN 0.222 nan 8.360 nan 0.000 0.458 57 V N 1.730 121.607 119.914 -0.062 0.000 2.295 57 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 57 V C 2.543 178.614 176.094 -0.039 0.000 1.049 57 V CA 1.853 64.122 62.300 -0.052 0.000 1.024 57 V CB -0.436 31.349 31.823 -0.062 0.000 0.648 57 V HN 0.210 nan 8.190 nan 0.000 0.447 58 K N -0.134 120.241 120.400 -0.042 0.000 2.025 58 K HA -0.201 4.119 4.320 -0.000 0.000 0.207 58 K C 2.163 178.747 176.600 -0.026 0.000 1.049 58 K CA 1.804 58.071 56.287 -0.033 0.000 0.933 58 K CB -0.075 32.403 32.500 -0.036 0.000 0.714 58 K HN 0.574 nan 8.250 nan 0.000 0.438 59 E N 0.035 120.219 120.200 -0.027 0.000 2.072 59 E HA -0.146 4.204 4.350 -0.000 0.000 0.190 59 E C 1.888 178.487 176.600 -0.001 0.000 0.982 59 E CA 1.024 57.411 56.400 -0.021 0.000 0.803 59 E CB 0.162 29.845 29.700 -0.029 0.000 0.755 59 E HN 0.381 nan 8.360 nan 0.000 0.453 60 E N 0.108 120.316 120.200 0.013 0.000 2.190 60 E HA -0.066 4.284 4.350 -0.000 0.000 0.191 60 E C 1.653 178.299 176.600 0.076 0.000 0.978 60 E CA 1.138 57.579 56.400 0.068 0.000 0.839 60 E CB 0.726 30.485 29.700 0.099 0.000 0.787 60 E HN 0.184 nan 8.360 nan 0.000 0.473 61 V N -3.341 116.583 119.914 0.017 0.000 3.337 61 V HA 0.204 4.323 4.120 -0.000 0.000 0.307 61 V C 0.247 176.329 176.094 -0.020 0.000 1.505 61 V CA -0.134 62.160 62.300 -0.010 0.000 1.072 61 V CB 0.217 31.998 31.823 -0.071 0.000 0.929 61 V HN 0.051 nan 8.190 nan 0.000 0.455 62 T N 1.366 115.911 114.554 -0.015 0.000 4.096 62 T HA -0.212 4.138 4.350 -0.000 0.000 0.343 62 T C 0.051 174.740 174.700 -0.018 0.000 0.756 62 T CA 1.524 63.613 62.100 -0.019 0.000 1.914 62 T CB -2.088 66.766 68.868 -0.023 0.000 1.873 62 T HN 0.685 nan 8.240 nan 0.000 0.850 63 I N 1.385 121.943 120.570 -0.020 0.000 2.330 63 I HA 0.280 4.449 4.170 -0.000 0.000 0.289 63 I C 0.248 176.351 176.117 -0.022 0.000 1.001 63 I CA -0.647 60.643 61.300 -0.016 0.000 1.193 63 I CB 1.217 39.210 38.000 -0.013 0.000 1.345 63 I HN 0.022 nan 8.210 nan 0.000 0.461 64 D N 6.639 127.027 120.400 -0.019 0.000 2.441 64 D HA 0.130 4.770 4.640 -0.000 0.000 0.221 64 D C 0.948 177.235 176.300 -0.023 0.000 1.156 64 D CA -0.136 53.851 54.000 -0.023 0.000 0.896 64 D CB 1.399 42.187 40.800 -0.019 0.000 1.028 64 D HN 0.252 nan 8.370 nan 0.000 0.509 65 V N 3.788 123.685 119.914 -0.029 0.000 2.287 65 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 65 V C 2.455 178.535 176.094 -0.022 0.000 1.053 65 V CA 1.245 63.528 62.300 -0.028 0.000 1.027 65 V CB -0.305 31.495 31.823 -0.038 0.000 0.646 65 V HN 0.475 nan 8.190 nan 0.000 0.447 66 V N 0.258 120.158 119.914 -0.023 0.000 2.307 66 V HA -0.229 3.891 4.120 -0.000 0.000 0.245 66 V C 2.709 178.795 176.094 -0.014 0.000 1.045 66 V CA 1.986 64.275 62.300 -0.017 0.000 1.024 66 V CB -1.182 30.630 31.823 -0.018 0.000 0.651 66 V HN 0.554 nan 8.190 nan 0.000 0.449 67 A N -0.529 122.282 122.820 -0.014 0.000 1.933 67 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 67 A C 2.097 179.675 177.584 -0.009 0.000 1.175 67 A CA 1.738 53.768 52.037 -0.011 0.000 0.628 67 A CB -0.421 18.572 19.000 -0.012 0.000 0.814 67 A HN 0.631 nan 8.150 nan 0.000 0.444 68 E N -1.105 119.088 120.200 -0.011 0.000 2.502 68 E HA -0.033 4.316 4.350 -0.000 0.000 0.194 68 E C 0.092 176.685 176.600 -0.011 0.000 1.062 68 E CA 0.178 56.573 56.400 -0.009 0.000 0.867 68 E CB 0.025 29.719 29.700 -0.010 0.000 0.888 68 E HN 0.634 nan 8.360 nan 0.000 0.510 69 Q N 0.534 120.327 119.800 -0.011 0.000 2.453 69 Q HA -0.208 4.132 4.340 -0.000 0.000 0.294 69 Q C -0.850 175.142 176.000 -0.013 0.000 1.295 69 Q CA -0.012 55.785 55.803 -0.010 0.000 0.853 69 Q CB -1.260 27.474 28.738 -0.007 0.000 1.193 69 Q HN 0.286 nan 8.270 nan 0.000 0.461 70 L N -0.059 121.153 121.223 -0.018 0.000 2.454 70 L HA 0.485 4.824 4.340 -0.000 0.000 0.256 70 L C 0.912 177.772 176.870 -0.015 0.000 1.136 70 L CA 0.125 54.950 54.840 -0.024 0.000 0.804 70 L CB 1.168 43.207 42.059 -0.033 0.000 1.181 70 L HN 0.256 nan 8.230 nan 0.000 0.469 71 T N 0.024 114.569 114.554 -0.014 0.000 2.809 71 T HA 0.443 4.792 4.350 -0.000 0.000 0.296 71 T C -0.679 174.032 174.700 0.018 0.000 1.015 71 T CA -0.661 61.443 62.100 0.007 0.000 0.954 71 T CB 0.842 69.721 68.868 0.017 0.000 0.950 71 T HN 0.325 nan 8.240 nan 0.000 0.450 72 L N 5.579 126.819 121.223 0.028 0.000 2.385 72 L HA 0.482 4.822 4.340 -0.000 0.000 0.281 72 L C -0.352 176.599 176.870 0.135 0.000 1.106 72 L CA -0.324 54.553 54.840 0.061 0.000 0.856 72 L CB -0.122 41.945 42.059 0.012 0.000 1.186 72 L HN 0.678 nan 8.230 nan 0.000 0.453 73 I N 4.647 125.309 120.570 0.153 0.000 2.342 73 I HA 0.157 4.326 4.170 -0.000 0.000 0.291 73 I C -0.089 176.115 176.117 0.146 0.000 1.010 73 I CA -0.509 60.870 61.300 0.132 0.000 1.308 73 I CB 1.155 39.211 38.000 0.092 0.000 1.400 73 I HN 0.564 nan 8.210 nan 0.000 0.488 74 D N 5.976 126.422 120.400 0.075 0.000 2.336 74 D HA 0.101 4.741 4.640 -0.000 0.000 0.249 74 D C 0.649 176.790 176.300 -0.265 0.000 1.213 74 D CA -0.346 53.523 54.000 -0.219 0.000 0.870 74 D CB 1.189 41.941 40.800 -0.079 0.000 1.076 74 D HN 0.541 nan 8.370 nan 0.000 0.483 75 C N 3.072 122.105 119.300 -0.445 0.000 2.491 75 C HA 0.000 4.460 4.460 -0.000 0.000 0.277 75 C C 1.150 176.077 174.990 -0.105 0.000 1.455 75 C CA -0.127 58.673 59.018 -0.364 0.000 1.758 75 C CB -1.413 25.849 27.740 -0.796 0.000 1.745 75 C HN 0.732 nan 8.230 nan 0.000 0.558 76 Q N 0.096 119.782 119.800 -0.190 0.000 2.451 76 Q HA -0.189 4.150 4.340 -0.000 0.000 0.305 76 Q C -0.389 175.552 176.000 -0.099 0.000 1.345 76 Q CA 0.699 56.431 55.803 -0.119 0.000 0.854 76 Q CB -0.826 27.889 28.738 -0.038 0.000 1.162 76 Q HN 0.662 nan 8.270 nan 0.000 0.440 77 R N 0.231 120.618 120.500 -0.187 0.000 2.538 77 R HA 0.515 4.855 4.340 -0.000 0.000 0.292 77 R C -0.741 175.255 176.300 -0.508 0.000 1.008 77 R CA -0.443 55.476 56.100 -0.302 0.000 0.896 77 R CB 2.181 32.326 30.300 -0.258 0.000 1.187 77 R HN -0.025 nan 8.270 nan 0.000 0.440 78 T N 2.163 116.448 114.554 -0.450 0.000 2.879 78 T HA 0.482 4.832 4.350 -0.000 0.000 0.290 78 T C -0.199 174.284 174.700 -0.361 0.000 0.993 78 T CA -0.631 61.237 62.100 -0.385 0.000 0.975 78 T CB 1.771 70.518 68.868 -0.202 0.000 0.981 78 T HN 0.406 nan 8.240 nan 0.000 0.439 79 V N 0.658 120.373 119.914 -0.332 0.000 3.074 79 V HA 0.830 4.950 4.120 -0.000 0.000 0.314 79 V C -0.728 175.353 176.094 -0.023 0.000 1.117 79 V CA -1.054 61.181 62.300 -0.109 0.000 1.014 79 V CB 2.227 34.037 31.823 -0.022 0.000 1.057 79 V HN 0.877 nan 8.190 nan 0.000 0.438 80 E N 1.138 121.393 120.200 0.092 0.000 2.248 80 E HA 0.691 5.040 4.350 -0.000 0.000 0.267 80 E C -1.856 174.883 176.600 0.232 0.000 0.877 80 E CA -0.667 55.730 56.400 -0.004 0.000 0.759 80 E CB 2.186 31.877 29.700 -0.016 0.000 1.182 80 E HN 0.754 nan 8.360 nan 0.000 0.418 81 F N 0.723 120.741 119.950 0.114 0.000 2.629 81 F HA 0.538 5.065 4.527 -0.000 0.000 0.316 81 F C -0.505 175.351 175.800 0.094 0.000 1.081 81 F CA -1.432 56.706 58.000 0.229 0.000 0.954 81 F CB 0.784 39.872 39.000 0.148 0.000 1.337 81 F HN 0.227 nan 8.300 nan 0.000 0.474 82 E N 1.858 122.309 120.200 0.418 0.000 2.324 82 E HA 0.285 4.634 4.350 -0.000 0.000 0.271 82 E C -0.519 176.244 176.600 0.272 0.000 1.028 82 E CA -0.024 56.523 56.400 0.244 0.000 0.890 82 E CB 0.328 30.177 29.700 0.250 0.000 1.004 82 E HN 0.598 nan 8.360 nan 0.000 0.431 83 I N 5.262 125.868 120.570 0.060 0.000 2.683 83 I HA -0.040 4.129 4.170 -0.000 0.000 0.286 83 I C 0.254 176.477 176.117 0.178 0.000 1.175 83 I CA -0.252 61.052 61.300 0.007 0.000 1.429 83 I CB 0.110 37.943 38.000 -0.278 0.000 1.371 83 I HN 0.447 nan 8.210 nan 0.000 0.569 84 F N 5.101 125.123 119.950 0.120 0.000 2.623 84 F HA -0.098 4.429 4.527 -0.000 0.000 0.386 84 F C 1.957 177.787 175.800 0.050 0.000 1.068 84 F CA 0.077 58.124 58.000 0.079 0.000 1.265 84 F CB -0.121 38.867 39.000 -0.020 0.000 1.026 84 F HN 0.651 nan 8.300 nan 0.000 0.568 85 S N 2.776 118.675 115.700 0.332 0.000 2.374 85 S HA -0.305 4.165 4.470 -0.000 0.000 0.227 85 S C 1.644 176.416 174.600 0.287 0.000 1.037 85 S CA 1.709 60.061 58.200 0.253 0.000 1.024 85 S CB -1.233 62.092 63.200 0.210 0.000 0.861 85 S HN 0.821 nan 8.310 nan 0.000 0.456 86 H N -0.490 118.727 119.070 0.245 0.000 2.559 86 H HA 0.358 4.914 4.556 -0.000 0.000 0.273 86 H C 1.232 176.769 175.328 0.349 0.000 1.000 86 H CA 0.464 56.677 56.048 0.274 0.000 1.195 86 H CB -0.075 29.798 29.762 0.185 0.000 1.368 86 H HN 0.314 nan 8.280 nan 0.000 0.592 87 L N -0.046 121.162 121.223 -0.026 0.000 2.858 87 L HA 0.285 4.624 4.340 -0.000 0.000 0.251 87 L C 2.207 179.108 176.870 0.053 0.000 1.149 87 L CA 0.356 55.173 54.840 -0.037 0.000 0.955 87 L CB -0.052 41.992 42.059 -0.024 0.000 1.289 87 L HN 0.246 nan 8.230 nan 0.000 0.542 88 R N -0.297 120.301 120.500 0.163 0.000 2.148 88 R HA -0.095 4.245 4.340 -0.000 0.000 0.223 88 R C 2.011 178.461 176.300 0.250 0.000 1.088 88 R CA 0.940 57.158 56.100 0.197 0.000 0.985 88 R CB -0.006 30.389 30.300 0.157 0.000 0.880 88 R HN 0.524 nan 8.270 nan 0.000 0.451 89 H N -1.165 118.014 119.070 0.183 0.000 2.563 89 H HA 0.084 4.640 4.556 -0.000 0.000 0.272 89 H C 0.739 176.188 175.328 0.201 0.000 1.005 89 H CA 0.269 56.415 56.048 0.164 0.000 1.171 89 H CB 0.018 29.859 29.762 0.132 0.000 1.351 89 H HN 0.035 nan 8.280 nan 0.000 0.602 90 R N 0.305 120.760 120.500 -0.076 0.000 2.310 90 R HA 0.094 4.433 4.340 -0.000 0.000 0.202 90 R C -0.452 175.786 176.300 -0.103 0.000 0.933 90 R CA 0.026 56.077 56.100 -0.082 0.000 1.054 90 R CB -0.107 30.040 30.300 -0.255 0.000 0.985 90 R HN 0.323 nan 8.270 nan 0.000 0.489 91 Y N -0.352 119.932 120.300 -0.026 0.000 2.528 91 Y HA 0.510 5.060 4.550 -0.000 0.000 0.335 91 Y C 0.610 176.149 175.900 -0.603 0.000 1.093 91 Y CA -1.513 56.472 58.100 -0.192 0.000 1.134 91 Y CB 0.712 39.087 38.460 -0.141 0.000 1.253 91 Y HN -0.082 nan 8.280 nan 0.000 0.478 92 A N 2.444 124.805 122.820 -0.765 0.000 2.507 92 A HA 0.261 4.581 4.320 -0.000 0.000 0.235 92 A C -2.472 174.871 177.584 -0.402 0.000 1.070 92 A CA -1.078 50.345 52.037 -1.023 0.000 0.768 92 A CB -0.798 17.876 19.000 -0.544 0.000 1.011 92 A HN 0.489 nan 8.150 nan 0.000 0.502 93 P HA 0.225 nan 4.420 nan 0.000 0.262 93 P C 1.041 178.302 177.300 -0.064 0.000 1.182 93 P CA 1.897 64.947 63.100 -0.083 0.000 0.761 93 P CB 0.474 32.161 31.700 -0.020 0.000 0.795 94 G N 1.367 110.146 108.800 -0.035 0.000 2.217 94 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.246 94 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.246 94 G C 0.087 174.961 174.900 -0.043 0.000 0.990 94 G CA -0.154 44.929 45.100 -0.029 0.000 0.627 94 G HN 0.541 nan 8.290 nan 0.000 0.522 95 V N 2.308 122.185 119.914 -0.062 0.000 2.470 95 V HA 0.515 4.635 4.120 -0.000 0.000 0.276 95 V C 1.454 177.480 176.094 -0.113 0.000 1.040 95 V CA 1.400 63.648 62.300 -0.087 0.000 1.008 95 V CB 1.137 32.915 31.823 -0.076 0.000 0.990 95 V HN 0.808 nan 8.190 nan 0.000 0.477 96 T N 1.806 116.285 114.554 -0.125 0.000 2.993 96 T HA 0.249 4.599 4.350 -0.000 0.000 0.260 96 T C 0.605 175.211 174.700 -0.156 0.000 0.939 96 T CA -0.438 61.592 62.100 -0.117 0.000 0.886 96 T CB 0.443 69.288 68.868 -0.039 0.000 1.209 96 T HN 0.394 nan 8.240 nan 0.000 0.518 97 R N 2.473 122.867 120.500 -0.176 0.000 2.393 97 R HA 0.631 4.971 4.340 -0.000 0.000 0.310 97 R C -1.138 174.965 176.300 -0.329 0.000 0.968 97 R CA -0.484 55.495 56.100 -0.201 0.000 0.867 97 R CB 1.094 31.319 30.300 -0.125 0.000 1.124 97 R HN 0.361 nan 8.270 nan 0.000 0.450 98 N N 0.159 118.555 118.700 -0.508 0.000 2.362 98 N HA 0.276 5.016 4.740 -0.000 0.000 0.298 98 N C -1.344 173.782 175.510 -0.640 0.000 1.048 98 N CA -0.204 52.470 53.050 -0.626 0.000 0.858 98 N CB 1.486 39.464 38.487 -0.849 0.000 1.218 98 N HN 0.284 nan 8.380 nan 0.000 0.488 99 T N 2.075 116.410 114.554 -0.367 0.000 2.771 99 T HA 0.273 4.623 4.350 -0.000 0.000 0.281 99 T C -0.874 173.724 174.700 -0.170 0.000 0.982 99 T CA -0.449 61.501 62.100 -0.249 0.000 0.978 99 T CB 0.750 69.532 68.868 -0.143 0.000 0.930 99 T HN 0.495 nan 8.240 nan 0.000 0.447 100 E N 2.312 122.447 120.200 -0.108 0.000 2.199 100 E HA 0.476 4.826 4.350 -0.000 0.000 0.265 100 E C -0.961 175.657 176.600 0.030 0.000 0.882 100 E CA -0.589 55.844 56.400 0.054 0.000 0.759 100 E CB 1.068 30.930 29.700 0.270 0.000 1.148 100 E HN 0.468 nan 8.360 nan 0.000 0.412 101 S N 3.395 119.159 115.700 0.106 0.000 2.541 101 S HA 0.409 4.878 4.470 -0.000 0.000 0.283 101 S C -1.087 173.666 174.600 0.255 0.000 1.196 101 S CA -0.726 57.503 58.200 0.048 0.000 1.062 101 S CB 0.426 63.678 63.200 0.087 0.000 1.009 101 S HN 0.385 nan 8.310 nan 0.000 0.502 102 W N 2.387 123.569 121.300 -0.198 0.000 2.469 102 W HA 0.654 5.314 4.660 -0.000 0.000 0.320 102 W C -0.843 175.324 176.519 -0.588 0.000 1.086 102 W CA -1.414 55.797 57.345 -0.225 0.000 1.211 102 W CB -0.001 29.335 29.460 -0.207 0.000 1.298 102 W HN 0.449 nan 8.180 nan 0.000 0.525 103 F N 1.066 121.039 119.950 0.038 0.000 2.613 103 F HA 0.582 5.109 4.527 -0.000 0.000 0.314 103 F C -0.163 175.578 175.800 -0.099 0.000 1.075 103 F CA -0.806 57.159 58.000 -0.058 0.000 0.945 103 F CB 1.457 40.449 39.000 -0.013 0.000 1.310 103 F HN 0.038 nan 8.300 nan 0.000 0.467 104 C N 1.801 121.165 119.300 0.107 0.000 2.779 104 C HA 0.867 5.327 4.460 -0.000 0.000 0.314 104 C C -1.242 173.826 174.990 0.130 0.000 1.231 104 C CA -0.869 58.234 59.018 0.142 0.000 1.652 104 C CB 1.890 29.754 27.740 0.207 0.000 2.198 104 C HN 0.685 nan 8.230 nan 0.000 0.483 105 L N 2.266 123.532 121.223 0.071 0.000 2.541 105 L HA 0.711 5.051 4.340 -0.000 0.000 0.266 105 L C -0.352 176.325 176.870 -0.322 0.000 0.966 105 L CA -0.110 54.691 54.840 -0.064 0.000 0.871 105 L CB 1.043 43.084 42.059 -0.031 0.000 1.232 105 L HN 0.852 nan 8.230 nan 0.000 0.408 106 A N 6.265 128.826 122.820 -0.432 0.000 2.252 106 A HA 0.702 5.022 4.320 -0.000 0.000 0.309 106 A C -0.613 176.779 177.584 -0.319 0.000 1.285 106 A CA -0.473 51.148 52.037 -0.694 0.000 0.900 106 A CB 0.101 18.752 19.000 -0.582 0.000 1.157 106 A HN 0.727 nan 8.150 nan 0.000 0.536 107 L N 4.426 125.501 121.223 -0.247 0.000 2.375 107 L HA 0.322 4.662 4.340 -0.000 0.000 0.271 107 L C -1.117 175.632 176.870 -0.202 0.000 1.107 107 L CA -1.907 52.850 54.840 -0.138 0.000 0.806 107 L CB 1.186 43.231 42.059 -0.023 0.000 1.146 107 L HN 0.528 nan 8.230 nan 0.000 0.447 108 P HA -0.114 nan 4.420 nan 0.000 0.218 108 P C 0.026 176.888 177.300 -0.731 0.000 1.149 108 P CA 1.582 64.410 63.100 -0.454 0.000 0.817 108 P CB 0.272 31.716 31.700 -0.426 0.000 0.785 109 H N -1.707 117.293 119.070 -0.117 0.000 3.008 109 H HA 0.319 4.875 4.556 -0.000 0.000 0.354 109 H C -0.062 175.076 175.328 -0.317 0.000 1.252 109 H CA -0.816 55.124 56.048 -0.179 0.000 1.117 109 H CB 1.065 30.747 29.762 -0.133 0.000 1.857 109 H HN -0.046 nan 8.280 nan 0.000 0.547 110 E N 1.499 121.458 120.200 -0.400 0.000 2.418 110 E HA 0.242 4.592 4.350 -0.000 0.000 0.261 110 E C 0.316 176.696 176.600 -0.366 0.000 1.070 110 E CA -0.036 55.800 56.400 -0.941 0.000 0.931 110 E CB 1.118 30.090 29.700 -1.214 0.000 0.954 110 E HN 0.463 nan 8.360 nan 0.000 0.439 111 R N 0.842 121.279 120.500 -0.105 0.000 2.710 111 R HA 0.294 4.634 4.340 -0.000 0.000 0.270 111 R C -1.171 175.340 176.300 0.353 0.000 1.021 111 R CA -1.103 55.082 56.100 0.141 0.000 0.889 111 R CB 0.718 31.097 30.300 0.132 0.000 1.243 111 R HN 0.260 nan 8.270 nan 0.000 0.464 112 Q N 1.554 121.504 119.800 0.250 0.000 2.300 112 Q HA 0.177 4.516 4.340 -0.000 0.000 0.280 112 Q C -0.684 175.377 176.000 0.101 0.000 1.033 112 Q CA 0.337 56.303 55.803 0.271 0.000 0.903 112 Q CB 0.609 29.470 28.738 0.205 0.000 1.195 112 Q HN 0.491 nan 8.270 nan 0.000 0.386 113 I N 5.108 125.581 120.570 -0.161 0.000 2.354 113 I HA 0.220 4.390 4.170 -0.000 0.000 0.292 113 I C -0.651 175.419 176.117 -0.078 0.000 0.989 113 I CA -0.777 60.324 61.300 -0.330 0.000 1.188 113 I CB 1.589 39.056 38.000 -0.889 0.000 1.342 113 I HN 0.387 nan 8.210 nan 0.000 0.457 114 V N 7.858 127.750 119.914 -0.035 0.000 2.339 114 V HA 0.205 4.325 4.120 -0.000 0.000 0.261 114 V C -0.095 175.987 176.094 -0.019 0.000 1.058 114 V CA -0.447 61.819 62.300 -0.056 0.000 0.897 114 V CB -0.289 31.498 31.823 -0.059 0.000 1.052 114 V HN 0.494 nan 8.190 nan 0.000 0.480 115 F N 2.184 122.114 119.950 -0.033 0.000 2.450 115 F HA 0.730 5.257 4.527 -0.000 0.000 0.332 115 F C 0.724 176.536 175.800 0.020 0.000 1.093 115 F CA -0.713 57.284 58.000 -0.006 0.000 1.003 115 F CB 1.913 40.927 39.000 0.023 0.000 1.151 115 F HN 0.200 nan 8.300 nan 0.000 0.474 116 T N -0.026 114.605 114.554 0.128 0.000 3.087 116 T HA 0.248 4.598 4.350 -0.000 0.000 0.283 116 T C 0.481 175.216 174.700 0.059 0.000 0.956 116 T CA 0.348 62.458 62.100 0.017 0.000 0.894 116 T CB -0.141 68.711 68.868 -0.027 0.000 1.160 116 T HN 0.854 nan 8.240 nan 0.000 0.532 117 E N -0.481 119.792 120.200 0.121 0.000 2.676 117 E HA 0.209 4.558 4.350 -0.000 0.000 0.225 117 E C -0.489 176.012 176.600 -0.165 0.000 0.944 117 E CA -0.129 56.249 56.400 -0.036 0.000 1.156 117 E CB 0.932 30.569 29.700 -0.105 0.000 1.117 117 E HN 0.499 nan 8.360 nan 0.000 0.523 118 H N -0.815 118.316 119.070 0.101 0.000 2.754 118 H HA 0.347 4.902 4.556 -0.000 0.000 0.352 118 H C 0.854 176.203 175.328 0.036 0.000 1.213 118 H CA -0.572 55.455 56.048 -0.036 0.000 1.244 118 H CB 1.560 31.209 29.762 -0.188 0.000 1.843 118 H HN -0.147 nan 8.280 nan 0.000 0.587 119 L N -0.023 121.182 121.223 -0.031 0.000 2.416 119 L HA 0.465 4.805 4.340 -0.000 0.000 0.216 119 L C 0.482 177.263 176.870 -0.148 0.000 1.098 119 L CA 0.505 55.334 54.840 -0.018 0.000 0.840 119 L CB 0.220 42.217 42.059 -0.104 0.000 0.981 119 L HN 0.598 nan 8.230 nan 0.000 0.462 120 A N -0.949 121.516 122.820 -0.592 0.000 2.567 120 A HA 0.572 4.891 4.320 -0.000 0.000 0.291 120 A C -2.026 175.161 177.584 -0.662 0.000 1.048 120 A CA -0.511 51.127 52.037 -0.665 0.000 0.661 120 A CB 0.880 19.740 19.000 -0.234 0.000 1.288 120 A HN 0.130 nan 8.150 nan 0.000 0.424 121 Y N -0.869 119.144 120.300 -0.478 0.000 2.581 121 Y HA 0.889 5.439 4.550 -0.000 0.000 0.345 121 Y C -0.797 175.108 175.900 0.008 0.000 1.036 121 Y CA -1.117 56.846 58.100 -0.229 0.000 1.042 121 Y CB 1.545 39.767 38.460 -0.397 0.000 1.289 121 Y HN 0.659 nan 8.280 nan 0.000 0.471 122 K N 1.764 122.187 120.400 0.038 0.000 2.498 122 K HA 0.318 4.638 4.320 -0.000 0.000 0.254 122 K C -2.202 174.369 176.600 -0.050 0.000 0.933 122 K CA -0.546 55.694 56.287 -0.077 0.000 0.806 122 K CB 2.168 34.572 32.500 -0.160 0.000 1.301 122 K HN 0.770 nan 8.250 nan 0.000 0.432 123 W N 4.223 125.587 121.300 0.107 0.000 2.332 123 W HA 0.415 5.075 4.660 -0.000 0.000 0.306 123 W C -0.452 176.084 176.519 0.028 0.000 1.149 123 W CA -0.497 56.908 57.345 0.099 0.000 1.271 123 W CB 0.599 30.131 29.460 0.120 0.000 1.243 123 W HN 0.131 nan 8.180 nan 0.000 0.459 124 L N 4.262 125.618 121.223 0.222 0.000 2.370 124 L HA 0.362 4.702 4.340 -0.000 0.000 0.266 124 L C 0.313 177.250 176.870 0.112 0.000 1.002 124 L CA -1.337 53.561 54.840 0.098 0.000 0.818 124 L CB 1.621 43.675 42.059 -0.009 0.000 1.325 124 L HN 0.410 nan 8.230 nan 0.000 0.418 125 D N 1.444 121.884 120.400 0.066 0.000 2.423 125 D HA 0.013 4.653 4.640 -0.000 0.000 0.238 125 D C 0.854 177.175 176.300 0.034 0.000 1.142 125 D CA 0.081 54.113 54.000 0.053 0.000 0.884 125 D CB 1.897 42.713 40.800 0.027 0.000 1.199 125 D HN 0.633 nan 8.370 nan 0.000 0.438 126 A N 3.284 126.122 122.820 0.029 0.000 1.873 126 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 126 A C -0.298 177.283 177.584 -0.005 0.000 1.193 126 A CA 1.592 53.634 52.037 0.008 0.000 0.629 126 A CB -1.667 17.322 19.000 -0.019 0.000 0.826 126 A HN 0.553 nan 8.150 nan 0.000 0.447 127 P HA -0.151 nan 4.420 nan 0.000 0.215 127 P C 1.801 179.090 177.300 -0.017 0.000 1.157 127 P CA 2.055 65.147 63.100 -0.013 0.000 0.868 127 P CB -0.187 31.506 31.700 -0.012 0.000 0.788 128 A N 0.055 122.862 122.820 -0.021 0.000 1.892 128 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 128 A C 2.359 179.913 177.584 -0.051 0.000 1.188 128 A CA 2.540 54.552 52.037 -0.041 0.000 0.631 128 A CB -1.709 17.264 19.000 -0.047 0.000 0.822 128 A HN 0.207 nan 8.150 nan 0.000 0.447 129 A N -0.301 122.500 122.820 -0.032 0.000 1.877 129 A HA 0.134 4.454 4.320 -0.000 0.000 0.216 129 A C 2.536 180.114 177.584 -0.009 0.000 1.186 129 A CA 2.310 54.332 52.037 -0.024 0.000 0.620 129 A CB -1.098 17.904 19.000 0.004 0.000 0.822 129 A HN 1.157 nan 8.150 nan 0.000 0.443 130 A N -0.358 122.457 122.820 -0.008 0.000 1.933 130 A HA 0.183 4.503 4.320 -0.000 0.000 0.218 130 A C 2.445 180.033 177.584 0.007 0.000 1.175 130 A CA 2.032 54.069 52.037 -0.000 0.000 0.628 130 A CB -0.863 18.135 19.000 -0.004 0.000 0.814 130 A HN 1.058 nan 8.150 nan 0.000 0.444 131 A N -0.869 121.946 122.820 -0.007 0.000 1.968 131 A HA 0.125 4.445 4.320 -0.000 0.000 0.217 131 A C 2.074 179.649 177.584 -0.014 0.000 1.169 131 A CA 1.456 53.488 52.037 -0.009 0.000 0.638 131 A CB -0.427 18.560 19.000 -0.021 0.000 0.812 131 A HN 0.636 nan 8.150 nan 0.000 0.446 132 L N -0.492 120.713 121.223 -0.030 0.000 2.131 132 L HA 0.072 4.412 4.340 -0.000 0.000 0.206 132 L C 1.442 178.338 176.870 0.042 0.000 1.087 132 L CA 1.644 56.458 54.840 -0.043 0.000 0.767 132 L CB -0.656 41.313 42.059 -0.150 0.000 0.917 132 L HN 0.252 nan 8.230 nan 0.000 0.441 133 T N -0.577 114.025 114.554 0.080 0.000 2.940 133 T HA -0.020 4.329 4.350 -0.000 0.000 0.309 133 T C 1.208 175.936 174.700 0.048 0.000 1.056 133 T CA 0.068 62.257 62.100 0.149 0.000 1.137 133 T CB 0.538 69.502 68.868 0.159 0.000 0.976 133 T HN 0.318 nan 8.240 nan 0.000 0.547 134 K N 2.204 122.550 120.400 -0.091 0.000 2.296 134 K HA 0.033 4.352 4.320 -0.000 0.000 0.200 134 K C 1.002 177.550 176.600 -0.086 0.000 1.048 134 K CA 0.207 56.342 56.287 -0.254 0.000 0.966 134 K CB 0.106 32.161 32.500 -0.742 0.000 0.754 134 K HN 0.495 nan 8.250 nan 0.000 0.466 135 S N 1.559 117.220 115.700 -0.066 0.000 2.439 135 S HA 0.030 4.500 4.470 -0.000 0.000 0.282 135 S C 1.208 175.758 174.600 -0.082 0.000 1.170 135 S CA -0.981 57.145 58.200 -0.122 0.000 1.054 135 S CB 0.232 63.379 63.200 -0.088 0.000 0.956 135 S HN 0.446 nan 8.310 nan 0.000 0.490 136 W N 4.940 126.189 121.300 -0.084 0.000 2.363 136 W HA -0.117 4.543 4.660 -0.000 0.000 0.296 136 W C 1.547 178.068 176.519 0.003 0.000 1.212 136 W CA 1.219 58.551 57.345 -0.023 0.000 1.260 136 W CB -1.534 27.934 29.460 0.014 0.000 1.131 136 W HN 0.818 nan 8.180 nan 0.000 0.530 137 S N 0.750 116.017 115.700 -0.722 0.000 2.368 137 S HA -0.256 4.214 4.470 -0.000 0.000 0.224 137 S C 1.695 176.120 174.600 -0.293 0.000 1.029 137 S CA 1.366 59.280 58.200 -0.476 0.000 0.988 137 S CB -1.318 61.500 63.200 -0.638 0.000 0.838 137 S HN 0.478 nan 8.310 nan 0.000 0.462 138 N N 1.483 120.008 118.700 -0.292 0.000 2.104 138 N HA -0.176 4.564 4.740 -0.000 0.000 0.190 138 N C 2.210 177.615 175.510 -0.175 0.000 1.024 138 N CA 1.194 54.104 53.050 -0.233 0.000 0.853 138 N CB -0.169 38.267 38.487 -0.086 0.000 1.008 138 N HN 0.536 nan 8.380 nan 0.000 0.424 139 R N 0.990 121.451 120.500 -0.065 0.000 2.083 139 R HA -0.204 4.136 4.340 -0.000 0.000 0.237 139 R C 2.292 178.582 176.300 -0.017 0.000 1.137 139 R CA 1.775 57.871 56.100 -0.005 0.000 0.951 139 R CB -0.288 30.055 30.300 0.071 0.000 0.851 139 R HN 0.355 nan 8.270 nan 0.000 0.434 140 Q N -0.345 119.476 119.800 0.035 0.000 2.084 140 Q HA -0.139 4.200 4.340 -0.000 0.000 0.202 140 Q C 1.986 177.903 176.000 -0.138 0.000 0.978 140 Q CA 1.663 57.523 55.803 0.095 0.000 0.844 140 Q CB -0.124 28.871 28.738 0.428 0.000 0.898 140 Q HN 0.517 nan 8.270 nan 0.000 0.426 141 A N 0.679 123.122 122.820 -0.628 0.000 1.902 141 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 141 A C 1.967 179.442 177.584 -0.181 0.000 1.181 141 A CA 1.383 52.960 52.037 -0.768 0.000 0.623 141 A CB -0.693 17.503 19.000 -1.339 0.000 0.818 141 A HN 0.468 nan 8.150 nan 0.000 0.443 142 I N -0.422 120.046 120.570 -0.170 0.000 2.226 142 I HA -0.283 3.886 4.170 -0.000 0.000 0.245 142 I C 2.523 178.606 176.117 -0.057 0.000 1.100 142 I CA 1.712 62.966 61.300 -0.076 0.000 1.374 142 I CB -0.448 37.516 38.000 -0.061 0.000 1.057 142 I HN 0.435 nan 8.210 nan 0.000 0.413 143 E N 0.210 120.380 120.200 -0.050 0.000 2.051 143 E HA -0.304 4.045 4.350 -0.000 0.000 0.192 143 E C 2.188 178.741 176.600 -0.078 0.000 0.991 143 E CA 1.289 57.663 56.400 -0.043 0.000 0.799 143 E CB -0.136 29.558 29.700 -0.009 0.000 0.748 143 E HN 0.500 nan 8.360 nan 0.000 0.449 144 Q N -0.404 119.340 119.800 -0.093 0.000 2.083 144 Q HA -0.114 4.226 4.340 -0.000 0.000 0.198 144 Q C 1.330 177.037 176.000 -0.489 0.000 0.969 144 Q CA 1.247 56.873 55.803 -0.296 0.000 0.838 144 Q CB 0.137 28.672 28.738 -0.338 0.000 0.900 144 Q HN 0.235 nan 8.270 nan 0.000 0.436 145 F N -1.597 118.318 119.950 -0.057 0.000 2.721 145 F HA 0.109 4.636 4.527 -0.000 0.000 0.301 145 F C 1.337 177.008 175.800 -0.216 0.000 1.096 145 F CA -0.174 57.781 58.000 -0.076 0.000 1.308 145 F CB 0.865 39.855 39.000 -0.016 0.000 1.086 145 F HN -0.076 nan 8.300 nan 0.000 0.587 146 V N -1.009 118.829 119.914 -0.128 0.000 3.001 146 V HA 0.027 4.147 4.120 -0.000 0.000 0.228 146 V C 1.952 177.949 176.094 -0.162 0.000 1.204 146 V CA 0.355 62.491 62.300 -0.273 0.000 1.247 146 V CB -0.195 31.448 31.823 -0.299 0.000 1.093 146 V HN 0.054 nan 8.190 nan 0.000 0.504 147 I N 1.430 121.935 120.570 -0.109 0.000 2.163 147 I HA -0.170 4.000 4.170 -0.000 0.000 0.240 147 I C 1.845 177.919 176.117 -0.073 0.000 1.081 147 I CA 1.609 62.864 61.300 -0.075 0.000 1.353 147 I CB -0.250 37.718 38.000 -0.053 0.000 1.054 147 I HN 0.361 nan 8.210 nan 0.000 0.407 148 N N 0.440 119.087 118.700 -0.088 0.000 2.336 148 N HA 0.260 5.000 4.740 -0.000 0.000 0.189 148 N C 0.025 175.477 175.510 -0.098 0.000 1.113 148 N CA 0.369 53.368 53.050 -0.085 0.000 0.858 148 N CB 0.878 39.313 38.487 -0.087 0.000 0.970 148 N HN 0.276 nan 8.380 nan 0.000 0.471 149 A N 0.000 122.754 122.820 -0.109 0.000 2.254 149 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 149 A CA 0.000 51.987 52.037 -0.084 0.000 0.836 149 A CB 0.000 18.933 19.000 -0.111 0.000 0.831 149 A HN 0.000 nan 8.150 nan 0.000 0.486