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 1ovk_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCAAI DATA SEQUENCE NQVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.809 176.300 -0.819 0.000 1.140 1 M CA 0.000 54.745 55.300 -0.925 0.000 0.988 1 M CB 0.000 31.605 32.600 -1.658 0.000 1.302 2 N N 2.634 120.959 118.700 -0.626 0.000 3.157 2 N HA 0.519 5.258 4.740 -0.001 0.000 0.291 2 N C -0.060 175.299 175.510 -0.251 0.000 1.515 2 N CA -0.871 52.016 53.050 -0.272 0.000 0.807 2 N CB 0.318 38.770 38.487 -0.059 0.000 1.672 2 N HN 0.548 nan 8.380 nan 0.000 0.592 3 I N -0.279 120.209 120.570 -0.137 0.000 2.208 3 I HA -0.006 4.163 4.170 -0.001 0.000 0.245 3 I C 1.254 177.185 176.117 -0.309 0.000 1.097 3 I CA 1.266 62.420 61.300 -0.243 0.000 1.363 3 I CB -0.745 37.039 38.000 -0.361 0.000 1.051 3 I HN 0.631 nan 8.210 nan 0.000 0.413 4 F N 0.833 120.713 119.950 -0.117 0.000 2.134 4 F HA -0.185 4.342 4.527 -0.001 0.000 0.299 4 F C 2.494 178.348 175.800 0.090 0.000 1.097 4 F CA 1.712 59.688 58.000 -0.040 0.000 1.264 4 F CB -0.437 38.507 39.000 -0.094 0.000 1.001 4 F HN 0.123 nan 8.300 nan 0.000 0.479 5 E N -0.113 120.155 120.200 0.113 0.000 2.072 5 E HA -0.243 4.106 4.350 -0.001 0.000 0.191 5 E C 2.184 178.740 176.600 -0.073 0.000 0.985 5 E CA 1.209 57.608 56.400 -0.002 0.000 0.801 5 E CB -0.235 29.379 29.700 -0.144 0.000 0.750 5 E HN 0.403 nan 8.360 nan 0.000 0.452 6 M N 0.692 120.169 119.600 -0.204 0.000 2.065 6 M HA -0.205 4.274 4.480 -0.001 0.000 0.259 6 M C 2.071 178.310 176.300 -0.100 0.000 1.069 6 M CA 1.638 56.760 55.300 -0.297 0.000 1.110 6 M CB -0.039 32.327 32.600 -0.390 0.000 1.328 6 M HN 0.123 nan 8.290 nan 0.000 0.405 7 L N -0.282 120.905 121.223 -0.060 0.000 2.201 7 L HA -0.157 4.182 4.340 -0.001 0.000 0.212 7 L C 2.593 179.448 176.870 -0.025 0.000 1.105 7 L CA 1.011 55.820 54.840 -0.051 0.000 0.775 7 L CB -0.549 41.427 42.059 -0.139 0.000 0.913 7 L HN 0.366 nan 8.230 nan 0.000 0.440 8 R N 0.674 121.203 120.500 0.049 0.000 2.152 8 R HA -0.147 4.193 4.340 -0.001 0.000 0.232 8 R C 2.059 178.341 176.300 -0.030 0.000 1.117 8 R CA 1.419 57.481 56.100 -0.062 0.000 0.981 8 R CB -0.282 30.024 30.300 0.010 0.000 0.870 8 R HN 0.291 nan 8.270 nan 0.000 0.451 9 I N 0.386 120.976 120.570 0.032 0.000 2.233 9 I HA -0.226 3.944 4.170 -0.001 0.000 0.243 9 I C 1.449 177.620 176.117 0.089 0.000 1.093 9 I CA 1.371 62.719 61.300 0.079 0.000 1.380 9 I CB -0.248 37.856 38.000 0.174 0.000 1.067 9 I HN 0.201 nan 8.210 nan 0.000 0.413 10 D N 0.475 120.951 120.400 0.126 0.000 2.178 10 D HA -0.131 4.509 4.640 -0.001 0.000 0.202 10 D C 1.946 178.293 176.300 0.078 0.000 0.974 10 D CA 1.091 55.165 54.000 0.123 0.000 0.841 10 D CB -0.058 40.848 40.800 0.178 0.000 0.953 10 D HN 0.357 nan 8.370 nan 0.000 0.478 11 E N 0.086 120.308 120.200 0.037 0.000 2.460 11 E HA 0.221 4.570 4.350 -0.001 0.000 0.200 11 E C 1.351 177.961 176.600 0.017 0.000 1.011 11 E CA 0.304 56.742 56.400 0.063 0.000 0.912 11 E CB 0.839 30.582 29.700 0.071 0.000 0.953 11 E HN 0.173 nan 8.360 nan 0.000 0.494 12 G N 1.862 110.641 108.800 -0.035 0.000 2.752 12 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.234 12 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.234 12 G C -0.781 174.065 174.900 -0.089 0.000 1.367 12 G CA -0.025 45.037 45.100 -0.065 0.000 0.879 12 G HN 0.202 nan 8.290 nan 0.000 0.563 13 L N 0.276 121.444 121.223 -0.092 0.000 2.406 13 L HA 0.828 5.167 4.340 -0.001 0.000 0.272 13 L C -0.153 176.674 176.870 -0.073 0.000 0.980 13 L CA -0.768 54.029 54.840 -0.072 0.000 0.831 13 L CB 1.596 43.615 42.059 -0.065 0.000 1.253 13 L HN 0.761 nan 8.230 nan 0.000 0.406 14 R N 5.854 126.337 120.500 -0.030 0.000 2.575 14 R HA 0.445 4.785 4.340 -0.001 0.000 0.293 14 R C 0.032 176.384 176.300 0.086 0.000 0.983 14 R CA -0.669 55.411 56.100 -0.032 0.000 0.887 14 R CB 1.967 32.146 30.300 -0.202 0.000 1.184 14 R HN 0.756 nan 8.270 nan 0.000 0.445 15 L N 1.231 122.486 121.223 0.053 0.000 2.509 15 L HA 0.064 4.403 4.340 -0.001 0.000 0.222 15 L C 0.701 177.619 176.870 0.080 0.000 1.123 15 L CA 0.730 55.607 54.840 0.062 0.000 0.856 15 L CB -0.147 41.930 42.059 0.031 0.000 0.985 15 L HN 0.423 nan 8.230 nan 0.000 0.456 16 K N 0.398 120.863 120.400 0.107 0.000 2.267 16 K HA 0.423 4.743 4.320 -0.001 0.000 0.246 16 K C -0.191 176.519 176.600 0.185 0.000 0.954 16 K CA -0.652 55.699 56.287 0.107 0.000 0.824 16 K CB 1.600 34.148 32.500 0.079 0.000 1.167 16 K HN -0.145 nan 8.250 nan 0.000 0.431 17 I N 3.981 124.623 120.570 0.119 0.000 2.880 17 I HA -0.041 4.128 4.170 -0.001 0.000 0.296 17 I C -0.199 176.071 176.117 0.256 0.000 1.220 17 I CA 0.527 61.898 61.300 0.119 0.000 1.435 17 I CB -0.230 37.755 38.000 -0.025 0.000 1.339 17 I HN 0.753 nan 8.210 nan 0.000 0.583 18 Y N 4.308 124.699 120.300 0.151 0.000 2.644 18 Y HA 0.590 5.139 4.550 -0.001 0.000 0.338 18 Y C -1.174 174.871 175.900 0.241 0.000 1.119 18 Y CA -1.501 56.700 58.100 0.168 0.000 1.060 18 Y CB 1.029 39.550 38.460 0.102 0.000 1.294 18 Y HN 0.257 nan 8.280 nan 0.000 0.472 19 K N 2.663 123.260 120.400 0.328 0.000 2.211 19 K HA 0.183 4.502 4.320 -0.001 0.000 0.275 19 K C -0.887 175.815 176.600 0.170 0.000 1.024 19 K CA -0.714 55.652 56.287 0.131 0.000 0.887 19 K CB 1.145 33.674 32.500 0.048 0.000 1.084 19 K HN 0.878 nan 8.250 nan 0.000 0.463 20 D N 0.915 121.331 120.400 0.027 0.000 2.398 20 D HA -0.073 4.566 4.640 -0.001 0.000 0.264 20 D C 1.180 177.498 176.300 0.031 0.000 1.263 20 D CA -0.180 53.880 54.000 0.101 0.000 1.037 20 D CB 0.063 40.906 40.800 0.072 0.000 1.101 20 D HN 0.544 nan 8.370 nan 0.000 0.551 21 T N -2.962 111.618 114.554 0.044 0.000 2.929 21 T HA -0.138 4.211 4.350 -0.001 0.000 0.271 21 T C 0.994 175.641 174.700 -0.088 0.000 1.085 21 T CA 1.004 63.103 62.100 -0.001 0.000 1.125 21 T CB -0.274 68.612 68.868 0.030 0.000 0.874 21 T HN 0.469 nan 8.240 nan 0.000 0.494 22 E N 0.662 120.746 120.200 -0.193 0.000 2.474 22 E HA 0.277 4.627 4.350 -0.001 0.000 0.195 22 E C 1.452 177.666 176.600 -0.643 0.000 1.039 22 E CA 0.414 56.569 56.400 -0.407 0.000 0.881 22 E CB 0.377 29.774 29.700 -0.506 0.000 0.970 22 E HN 0.709 nan 8.360 nan 0.000 0.486 23 G N 1.361 109.890 108.800 -0.452 0.000 2.131 23 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.223 23 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.223 23 G C -0.214 174.456 174.900 -0.382 0.000 0.990 23 G CA -0.159 44.723 45.100 -0.364 0.000 0.671 23 G HN 0.276 nan 8.290 nan 0.000 0.521 24 Y N -0.870 119.312 120.300 -0.195 0.000 2.457 24 Y HA 0.583 5.132 4.550 -0.001 0.000 0.333 24 Y C 0.930 176.682 175.900 -0.246 0.000 1.119 24 Y CA -1.583 56.351 58.100 -0.276 0.000 1.143 24 Y CB 1.068 39.436 38.460 -0.154 0.000 1.230 24 Y HN 0.142 nan 8.280 nan 0.000 0.469 25 Y N 1.883 122.243 120.300 0.100 0.000 2.650 25 Y HA 0.098 4.647 4.550 -0.001 0.000 0.331 25 Y C 0.370 176.193 175.900 -0.128 0.000 1.165 25 Y CA 0.299 58.378 58.100 -0.035 0.000 1.473 25 Y CB 0.295 38.749 38.460 -0.009 0.000 1.224 25 Y HN 0.544 nan 8.280 nan 0.000 0.533 26 T N 4.851 119.330 114.554 -0.125 0.000 2.843 26 T HA 0.660 5.009 4.350 -0.001 0.000 0.302 26 T C -1.255 173.184 174.700 -0.435 0.000 1.232 26 T CA -0.733 61.167 62.100 -0.334 0.000 1.009 26 T CB 2.211 70.705 68.868 -0.623 0.000 1.254 26 T HN 0.547 nan 8.240 nan 0.000 0.504 27 I N -0.512 119.990 120.570 -0.112 0.000 3.093 27 I HA 0.566 4.735 4.170 -0.001 0.000 0.308 27 I C 0.588 176.880 176.117 0.291 0.000 1.303 27 I CA 0.340 61.729 61.300 0.147 0.000 0.975 27 I CB 1.558 39.639 38.000 0.134 0.000 1.286 27 I HN 0.917 nan 8.210 nan 0.000 0.459 28 G N 4.407 113.386 108.800 0.298 0.000 2.561 28 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.289 28 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.289 28 G C -0.195 174.815 174.900 0.183 0.000 1.169 28 G CA 0.465 45.680 45.100 0.192 0.000 0.980 28 G HN 0.701 nan 8.290 nan 0.000 0.550 29 I N 2.740 123.374 120.570 0.107 0.000 2.318 29 I HA 0.503 4.672 4.170 -0.001 0.000 0.285 29 I C 1.356 177.593 176.117 0.201 0.000 1.127 29 I CA 1.114 62.388 61.300 -0.043 0.000 1.243 29 I CB 0.492 38.109 38.000 -0.639 0.000 1.498 29 I HN 1.807 nan 8.210 nan 0.000 0.535 30 G N 2.856 111.842 108.800 0.310 0.000 2.225 30 G HA2 -0.357 3.602 3.960 -0.001 0.000 0.267 30 G HA3 -0.357 3.602 3.960 -0.001 0.000 0.267 30 G C 0.246 175.316 174.900 0.283 0.000 1.024 30 G CA 0.144 45.468 45.100 0.373 0.000 0.784 30 G HN 0.711 nan 8.290 nan 0.000 0.507 31 H N -0.511 118.654 119.070 0.158 0.000 2.800 31 H HA 0.517 5.072 4.556 -0.001 0.000 0.291 31 H C 0.642 175.966 175.328 -0.007 0.000 1.076 31 H CA -0.752 55.337 56.048 0.068 0.000 1.452 31 H CB 0.601 30.419 29.762 0.094 0.000 1.461 31 H HN 0.369 nan 8.280 nan 0.000 0.488 32 L N 5.952 126.887 121.223 -0.480 0.000 2.410 32 L HA 0.088 4.428 4.340 -0.001 0.000 0.273 32 L C -0.224 176.455 176.870 -0.319 0.000 1.144 32 L CA 0.393 55.040 54.840 -0.323 0.000 0.863 32 L CB 0.265 42.193 42.059 -0.219 0.000 1.140 32 L HN 0.876 nan 8.230 nan 0.000 0.463 33 L N 3.098 124.264 121.223 -0.095 0.000 2.269 33 L HA 0.273 4.612 4.340 -0.001 0.000 0.200 33 L C 0.791 177.645 176.870 -0.027 0.000 1.069 33 L CA 0.678 55.515 54.840 -0.006 0.000 0.804 33 L CB -0.017 42.087 42.059 0.074 0.000 0.987 33 L HN 0.781 nan 8.230 nan 0.000 0.468 34 T N -1.910 112.632 114.554 -0.020 0.000 2.893 34 T HA 0.195 4.544 4.350 -0.001 0.000 0.337 34 T C -0.286 174.307 174.700 -0.178 0.000 1.587 34 T CA -0.645 61.414 62.100 -0.068 0.000 1.066 34 T CB 1.585 70.468 68.868 0.025 0.000 1.414 34 T HN -0.018 nan 8.240 nan 0.000 0.488 35 K N 1.003 121.213 120.400 -0.316 0.000 2.400 35 K HA 0.151 4.471 4.320 -0.001 0.000 0.194 35 K C 1.116 177.587 176.600 -0.215 0.000 1.033 35 K CA 0.057 55.992 56.287 -0.587 0.000 1.021 35 K CB 0.196 32.264 32.500 -0.720 0.000 0.808 35 K HN 0.505 nan 8.250 nan 0.000 0.505 36 S N 1.819 117.473 115.700 -0.076 0.000 2.579 36 S HA 0.096 4.566 4.470 -0.001 0.000 0.275 36 S C -1.768 172.878 174.600 0.077 0.000 1.345 36 S CA -1.232 56.977 58.200 0.014 0.000 1.031 36 S CB 0.757 63.974 63.200 0.028 0.000 0.892 36 S HN -0.032 nan 8.310 nan 0.000 0.529 37 P HA 0.148 nan 4.420 nan 0.000 0.255 37 P C 0.003 177.459 177.300 0.260 0.000 1.248 37 P CA -0.031 63.123 63.100 0.090 0.000 0.807 37 P CB 0.031 31.759 31.700 0.047 0.000 1.150 38 S N 1.028 116.863 115.700 0.225 0.000 2.422 38 S HA 0.141 4.610 4.470 -0.001 0.000 0.283 38 S C 1.183 175.893 174.600 0.184 0.000 1.163 38 S CA -0.642 57.664 58.200 0.177 0.000 1.054 38 S CB -0.221 63.030 63.200 0.085 0.000 0.967 38 S HN -0.097 nan 8.310 nan 0.000 0.499 39 L N 6.241 127.522 121.223 0.097 0.000 2.187 39 L HA -0.084 4.255 4.340 -0.001 0.000 0.213 39 L C 1.814 178.564 176.870 -0.199 0.000 1.100 39 L CA 1.850 56.520 54.840 -0.283 0.000 0.765 39 L CB -0.604 41.308 42.059 -0.245 0.000 0.904 39 L HN 0.681 nan 8.230 nan 0.000 0.437 40 N N -0.082 118.578 118.700 -0.067 0.000 2.207 40 N HA -0.074 4.665 4.740 -0.001 0.000 0.182 40 N C 1.843 177.332 175.510 -0.035 0.000 1.020 40 N CA 1.300 54.320 53.050 -0.051 0.000 0.858 40 N CB -0.196 38.278 38.487 -0.022 0.000 0.991 40 N HN 0.513 nan 8.380 nan 0.000 0.427 41 A N 1.527 124.345 122.820 -0.003 0.000 1.917 41 A HA -0.091 4.228 4.320 -0.001 0.000 0.219 41 A C 2.412 179.997 177.584 0.001 0.000 1.182 41 A CA 1.997 54.042 52.037 0.014 0.000 0.633 41 A CB -0.730 18.298 19.000 0.047 0.000 0.819 41 A HN 0.338 nan 8.150 nan 0.000 0.448 42 A N -0.222 122.581 122.820 -0.028 0.000 1.877 42 A HA -0.170 4.150 4.320 -0.001 0.000 0.216 42 A C 2.103 179.639 177.584 -0.080 0.000 1.186 42 A CA 1.926 53.920 52.037 -0.072 0.000 0.620 42 A CB -0.445 18.380 19.000 -0.293 0.000 0.822 42 A HN 0.544 nan 8.150 nan 0.000 0.443 43 K N -0.233 120.105 120.400 -0.104 0.000 2.097 43 K HA -0.091 4.229 4.320 -0.001 0.000 0.205 43 K C 2.418 178.998 176.600 -0.033 0.000 1.050 43 K CA 1.256 57.503 56.287 -0.068 0.000 0.938 43 K CB -0.213 32.246 32.500 -0.069 0.000 0.718 43 K HN 0.461 nan 8.250 nan 0.000 0.442 44 S N 1.079 116.763 115.700 -0.026 0.000 2.353 44 S HA -0.196 4.273 4.470 -0.001 0.000 0.222 44 S C 1.853 176.452 174.600 -0.002 0.000 1.035 44 S CA 1.294 59.487 58.200 -0.011 0.000 1.025 44 S CB -0.155 63.040 63.200 -0.008 0.000 0.902 44 S HN 0.185 nan 8.310 nan 0.000 0.440 45 E N 0.874 121.076 120.200 0.004 0.000 2.097 45 E HA -0.145 4.205 4.350 -0.001 0.000 0.196 45 E C 2.087 178.704 176.600 0.029 0.000 1.000 45 E CA 1.108 57.520 56.400 0.020 0.000 0.804 45 E CB -0.777 28.940 29.700 0.029 0.000 0.740 45 E HN 0.508 nan 8.360 nan 0.000 0.454 46 L N 1.901 123.135 121.223 0.018 0.000 1.989 46 L HA -0.188 4.151 4.340 -0.001 0.000 0.211 46 L C 1.608 178.480 176.870 0.003 0.000 1.071 46 L CA 2.006 56.856 54.840 0.017 0.000 0.749 46 L CB -0.626 41.435 42.059 0.004 0.000 0.890 46 L HN -0.072 nan 8.230 nan 0.000 0.431 47 D N -0.320 120.079 120.400 -0.002 0.000 2.123 47 D HA -0.253 4.386 4.640 -0.001 0.000 0.196 47 D C 2.141 178.440 176.300 -0.002 0.000 0.992 47 D CA 1.609 55.607 54.000 -0.004 0.000 0.833 47 D CB -0.127 40.669 40.800 -0.006 0.000 0.954 47 D HN 0.426 nan 8.370 nan 0.000 0.455 48 K N 0.653 121.055 120.400 0.003 0.000 2.057 48 K HA -0.101 4.218 4.320 -0.001 0.000 0.207 48 K C 1.979 178.582 176.600 0.006 0.000 1.049 48 K CA 1.468 57.758 56.287 0.005 0.000 0.931 48 K CB -0.081 32.425 32.500 0.010 0.000 0.714 48 K HN 0.040 nan 8.250 nan 0.000 0.440 49 A N 0.991 123.817 122.820 0.009 0.000 1.930 49 A HA -0.075 4.245 4.320 -0.001 0.000 0.217 49 A C 2.018 179.586 177.584 -0.027 0.000 1.175 49 A CA 1.206 53.240 52.037 -0.005 0.000 0.627 49 A CB -0.356 18.633 19.000 -0.019 0.000 0.815 49 A HN 0.322 nan 8.150 nan 0.000 0.443 50 I N -1.407 119.148 120.570 -0.024 0.000 2.584 50 I HA 0.072 4.242 4.170 -0.001 0.000 0.255 50 I C 1.746 177.855 176.117 -0.014 0.000 1.145 50 I CA 1.509 62.795 61.300 -0.024 0.000 1.462 50 I CB -1.467 36.520 38.000 -0.020 0.000 1.102 50 I HN 0.533 nan 8.210 nan 0.000 0.433 51 G N 2.819 111.613 108.800 -0.009 0.000 2.165 51 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.226 51 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.226 51 G C 0.305 175.201 174.900 -0.005 0.000 1.035 51 G CA 0.388 45.484 45.100 -0.006 0.000 0.744 51 G HN 0.632 nan 8.290 nan 0.000 0.501 52 R N -2.055 118.441 120.500 -0.006 0.000 2.741 52 R HA 0.404 4.743 4.340 -0.001 0.000 0.276 52 R C -1.638 174.658 176.300 -0.005 0.000 1.028 52 R CA -0.913 55.184 56.100 -0.005 0.000 0.865 52 R CB -0.082 30.215 30.300 -0.005 0.000 1.268 52 R HN -0.000 nan 8.270 nan 0.000 0.475 53 N N 0.411 119.107 118.700 -0.005 0.000 2.415 53 N HA 0.217 4.956 4.740 -0.001 0.000 0.250 53 N C -0.071 175.436 175.510 -0.006 0.000 1.127 53 N CA -0.278 52.768 53.050 -0.006 0.000 0.945 53 N CB 0.747 39.230 38.487 -0.006 0.000 1.196 53 N HN 0.498 nan 8.380 nan 0.000 0.499 54 C N 0.942 120.238 119.300 -0.007 0.000 2.512 54 C HA 0.185 4.644 4.460 -0.001 0.000 0.276 54 C C 1.208 176.194 174.990 -0.007 0.000 1.368 54 C CA -0.324 58.691 59.018 -0.005 0.000 1.755 54 C CB -1.273 26.464 27.740 -0.004 0.000 2.008 54 C HN 0.897 nan 8.230 nan 0.000 0.511 55 N N -0.061 118.632 118.700 -0.012 0.000 2.735 55 N HA -0.140 4.600 4.740 -0.001 0.000 0.248 55 N C 0.738 176.238 175.510 -0.017 0.000 1.083 55 N CA 1.427 54.469 53.050 -0.015 0.000 0.703 55 N CB -1.330 37.151 38.487 -0.009 0.000 1.005 55 N HN 0.899 nan 8.380 nan 0.000 0.550 56 G N -2.862 105.926 108.800 -0.020 0.000 2.148 56 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.254 56 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.254 56 G C -0.048 174.855 174.900 0.005 0.000 0.981 56 G CA 0.484 45.572 45.100 -0.019 0.000 0.670 56 G HN 0.846 nan 8.290 nan 0.000 0.528 57 V N 1.583 121.502 119.914 0.008 0.000 2.789 57 V HA 0.833 4.952 4.120 -0.001 0.000 0.311 57 V C 0.459 176.563 176.094 0.017 0.000 1.073 57 V CA -0.351 61.959 62.300 0.018 0.000 0.921 57 V CB 2.055 33.886 31.823 0.014 0.000 1.009 57 V HN 0.736 nan 8.190 nan 0.000 0.426 58 I N 0.448 121.033 120.570 0.025 0.000 3.264 58 I HA 0.851 5.020 4.170 -0.001 0.000 0.315 58 I C 0.046 176.174 176.117 0.018 0.000 1.154 58 I CA -0.687 60.624 61.300 0.018 0.000 0.962 58 I CB 2.468 40.480 38.000 0.020 0.000 1.265 58 I HN 0.656 nan 8.210 nan 0.000 0.463 59 T N -1.401 113.161 114.554 0.013 0.000 2.881 59 T HA 0.325 4.674 4.350 -0.001 0.000 0.278 59 T C 0.740 175.449 174.700 0.016 0.000 0.982 59 T CA -0.499 61.608 62.100 0.012 0.000 0.989 59 T CB 1.874 70.746 68.868 0.007 0.000 1.058 59 T HN 0.867 nan 8.240 nan 0.000 0.529 60 K N 0.183 120.591 120.400 0.013 0.000 2.026 60 K HA -0.159 4.160 4.320 -0.001 0.000 0.208 60 K C 1.733 178.346 176.600 0.023 0.000 1.048 60 K CA 1.854 58.151 56.287 0.016 0.000 0.929 60 K CB -0.353 32.152 32.500 0.009 0.000 0.713 60 K HN 0.656 nan 8.250 nan 0.000 0.439 61 D N 0.557 120.966 120.400 0.015 0.000 2.123 61 D HA -0.175 4.464 4.640 -0.001 0.000 0.196 61 D C 1.755 178.067 176.300 0.021 0.000 0.992 61 D CA 1.345 55.354 54.000 0.014 0.000 0.833 61 D CB 0.065 40.868 40.800 0.004 0.000 0.954 61 D HN 0.409 nan 8.370 nan 0.000 0.455 62 E N 0.785 120.995 120.200 0.016 0.000 2.072 62 E HA -0.113 4.236 4.350 -0.001 0.000 0.191 62 E C 2.207 178.821 176.600 0.024 0.000 0.985 62 E CA 0.742 57.149 56.400 0.012 0.000 0.801 62 E CB -0.029 29.673 29.700 0.003 0.000 0.750 62 E HN 0.159 nan 8.360 nan 0.000 0.452 63 A N 1.439 124.281 122.820 0.038 0.000 1.902 63 A HA -0.250 4.069 4.320 -0.001 0.000 0.217 63 A C 1.916 179.574 177.584 0.124 0.000 1.181 63 A CA 1.549 53.623 52.037 0.062 0.000 0.623 63 A CB -0.424 18.609 19.000 0.056 0.000 0.818 63 A HN 0.161 nan 8.150 nan 0.000 0.443 64 E N -0.759 119.512 120.200 0.118 0.000 2.204 64 E HA -0.171 4.178 4.350 -0.001 0.000 0.194 64 E C 2.027 178.725 176.600 0.164 0.000 0.989 64 E CA 1.215 57.726 56.400 0.185 0.000 0.824 64 E CB -0.048 29.716 29.700 0.107 0.000 0.756 64 E HN 0.695 nan 8.360 nan 0.000 0.477 65 K N 0.890 121.344 120.400 0.091 0.000 2.062 65 K HA -0.096 4.223 4.320 -0.001 0.000 0.205 65 K C 1.981 178.633 176.600 0.087 0.000 1.051 65 K CA 0.725 57.049 56.287 0.061 0.000 0.941 65 K CB 0.044 32.557 32.500 0.022 0.000 0.719 65 K HN 0.065 nan 8.250 nan 0.000 0.440 66 L N 0.332 121.600 121.223 0.074 0.000 2.131 66 L HA -0.143 4.196 4.340 -0.001 0.000 0.210 66 L C 2.411 179.445 176.870 0.272 0.000 1.092 66 L CA 0.780 55.650 54.840 0.050 0.000 0.759 66 L CB -0.532 41.437 42.059 -0.149 0.000 0.903 66 L HN 0.206 nan 8.230 nan 0.000 0.435 67 F N 1.526 121.573 119.950 0.161 0.000 2.134 67 F HA -0.172 4.355 4.527 -0.001 0.000 0.299 67 F C 2.401 178.408 175.800 0.345 0.000 1.097 67 F CA 1.302 59.478 58.000 0.293 0.000 1.264 67 F CB -0.497 38.658 39.000 0.257 0.000 1.001 67 F HN 0.106 nan 8.300 nan 0.000 0.479 68 N N 0.525 119.351 118.700 0.209 0.000 2.084 68 N HA -0.194 4.546 4.740 -0.001 0.000 0.190 68 N C 1.839 177.434 175.510 0.141 0.000 1.030 68 N CA 1.637 54.760 53.050 0.122 0.000 0.849 68 N CB -0.548 37.950 38.487 0.017 0.000 1.012 68 N HN 0.507 nan 8.380 nan 0.000 0.423 69 Q N 0.322 120.202 119.800 0.133 0.000 2.167 69 Q HA -0.094 4.246 4.340 -0.001 0.000 0.202 69 Q C 1.058 177.139 176.000 0.135 0.000 0.970 69 Q CA 0.953 56.822 55.803 0.109 0.000 0.855 69 Q CB 0.044 28.835 28.738 0.089 0.000 0.911 69 Q HN 0.314 nan 8.270 nan 0.000 0.438 70 D N -0.115 120.415 120.400 0.217 0.000 2.117 70 D HA -0.110 4.529 4.640 -0.001 0.000 0.198 70 D C 1.934 178.385 176.300 0.251 0.000 0.982 70 D CA 0.838 54.982 54.000 0.240 0.000 0.828 70 D CB -0.062 40.941 40.800 0.339 0.000 0.967 70 D HN 0.037 nan 8.370 nan 0.000 0.464 71 V N 0.945 120.990 119.914 0.220 0.000 2.358 71 V HA -0.218 3.901 4.120 -0.001 0.000 0.246 71 V C 2.046 178.162 176.094 0.037 0.000 1.047 71 V CA 1.642 63.974 62.300 0.053 0.000 1.035 71 V CB -0.390 31.207 31.823 -0.376 0.000 0.658 71 V HN 0.059 nan 8.190 nan 0.000 0.452 72 D N 0.225 120.664 120.400 0.065 0.000 2.104 72 D HA -0.163 4.477 4.640 -0.001 0.000 0.194 72 D C 2.178 178.491 176.300 0.022 0.000 0.994 72 D CA 1.632 55.658 54.000 0.044 0.000 0.830 72 D CB -0.216 40.619 40.800 0.058 0.000 0.959 72 D HN 0.370 nan 8.370 nan 0.000 0.452 73 A N 0.425 123.265 122.820 0.032 0.000 1.908 73 A HA -0.077 4.242 4.320 -0.001 0.000 0.218 73 A C 2.320 179.896 177.584 -0.013 0.000 1.181 73 A CA 2.470 54.511 52.037 0.006 0.000 0.627 73 A CB -1.022 17.980 19.000 0.004 0.000 0.818 73 A HN 0.303 nan 8.150 nan 0.000 0.445 74 A N -0.547 122.276 122.820 0.005 0.000 1.877 74 A HA -0.004 4.316 4.320 -0.001 0.000 0.216 74 A C 2.238 179.793 177.584 -0.049 0.000 1.186 74 A CA 1.862 53.898 52.037 -0.002 0.000 0.620 74 A CB -1.044 18.006 19.000 0.083 0.000 0.822 74 A HN 0.457 nan 8.150 nan 0.000 0.443 75 V N 0.152 120.031 119.914 -0.058 0.000 2.287 75 V HA -0.284 3.835 4.120 -0.001 0.000 0.248 75 V C 2.601 178.597 176.094 -0.163 0.000 1.053 75 V CA 2.242 64.455 62.300 -0.144 0.000 1.027 75 V CB -0.922 30.841 31.823 -0.100 0.000 0.646 75 V HN 0.500 nan 8.190 nan 0.000 0.447 76 R N 0.209 120.655 120.500 -0.089 0.000 2.120 76 R HA -0.112 4.228 4.340 -0.001 0.000 0.234 76 R C 2.478 178.728 176.300 -0.085 0.000 1.123 76 R CA 1.404 57.457 56.100 -0.077 0.000 0.975 76 R CB -0.785 29.491 30.300 -0.040 0.000 0.866 76 R HN 0.618 nan 8.270 nan 0.000 0.446 77 G N 1.186 109.939 108.800 -0.078 0.000 2.418 77 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.217 77 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.217 77 G C 1.451 176.294 174.900 -0.094 0.000 1.158 77 G CA 0.470 45.527 45.100 -0.071 0.000 0.771 77 G HN 0.157 nan 8.290 nan 0.000 0.545 78 I N 0.488 120.973 120.570 -0.142 0.000 2.127 78 I HA -0.177 3.992 4.170 -0.001 0.000 0.241 78 I C 2.730 178.732 176.117 -0.192 0.000 1.075 78 I CA 0.868 62.052 61.300 -0.193 0.000 1.334 78 I CB -0.198 37.575 38.000 -0.379 0.000 1.040 78 I HN 0.130 nan 8.210 nan 0.000 0.405 79 L N 0.006 121.095 121.223 -0.223 0.000 2.127 79 L HA -0.226 4.113 4.340 -0.001 0.000 0.211 79 L C 2.592 179.414 176.870 -0.079 0.000 1.089 79 L CA 1.436 56.182 54.840 -0.155 0.000 0.757 79 L CB -0.633 41.344 42.059 -0.136 0.000 0.899 79 L HN 0.223 nan 8.230 nan 0.000 0.434 80 R N -0.703 119.756 120.500 -0.069 0.000 2.200 80 R HA 0.014 4.353 4.340 -0.001 0.000 0.208 80 R C 0.907 177.187 176.300 -0.033 0.000 1.033 80 R CA -0.074 56.001 56.100 -0.042 0.000 1.000 80 R CB -0.263 30.015 30.300 -0.037 0.000 0.906 80 R HN 0.286 nan 8.270 nan 0.000 0.462 81 N N 1.191 119.867 118.700 -0.040 0.000 2.452 81 N HA 0.010 4.749 4.740 -0.001 0.000 0.266 81 N C 0.520 176.022 175.510 -0.012 0.000 1.175 81 N CA 0.110 53.145 53.050 -0.025 0.000 0.945 81 N CB 1.488 39.957 38.487 -0.030 0.000 1.063 81 N HN 0.103 nan 8.380 nan 0.000 0.472 82 A N 4.765 127.582 122.820 -0.005 0.000 1.898 82 A HA -0.130 4.189 4.320 -0.001 0.000 0.216 82 A C 2.027 179.617 177.584 0.010 0.000 1.181 82 A CA 1.307 53.346 52.037 0.003 0.000 0.620 82 A CB -0.115 18.887 19.000 0.003 0.000 0.819 82 A HN 0.647 nan 8.150 nan 0.000 0.442 83 K N -0.262 120.143 120.400 0.009 0.000 2.097 83 K HA 0.091 4.410 4.320 -0.001 0.000 0.205 83 K C 1.743 178.357 176.600 0.024 0.000 1.050 83 K CA 1.040 57.336 56.287 0.016 0.000 0.938 83 K CB -0.344 32.165 32.500 0.015 0.000 0.718 83 K HN 0.534 nan 8.250 nan 0.000 0.442 84 L N 0.011 121.245 121.223 0.019 0.000 2.102 84 L HA -0.026 4.313 4.340 -0.001 0.000 0.202 84 L C 2.356 179.266 176.870 0.067 0.000 1.076 84 L CA 0.829 55.690 54.840 0.034 0.000 0.761 84 L CB -0.457 41.604 42.059 0.004 0.000 0.921 84 L HN 0.112 nan 8.230 nan 0.000 0.444 85 K N 0.705 121.127 120.400 0.036 0.000 2.032 85 K HA -0.228 4.091 4.320 -0.001 0.000 0.218 85 K C -0.509 176.165 176.600 0.123 0.000 1.054 85 K CA 2.400 58.722 56.287 0.058 0.000 0.941 85 K CB -1.028 31.484 32.500 0.020 0.000 0.720 85 K HN 0.191 nan 8.250 nan 0.000 0.449 86 P HA -0.103 nan 4.420 nan 0.000 0.220 86 P C 1.443 178.799 177.300 0.094 0.000 1.148 86 P CA 0.985 64.132 63.100 0.078 0.000 0.803 86 P CB 0.007 31.735 31.700 0.046 0.000 0.782 87 V N -1.174 118.804 119.914 0.107 0.000 2.323 87 V HA -0.232 3.887 4.120 -0.001 0.000 0.244 87 V C 2.478 178.659 176.094 0.145 0.000 1.041 87 V CA 1.522 63.885 62.300 0.105 0.000 1.025 87 V CB -1.570 30.306 31.823 0.089 0.000 0.656 87 V HN -0.007 nan 8.190 nan 0.000 0.451 88 Y N 1.656 121.985 120.300 0.049 0.000 2.165 88 Y HA -0.273 4.275 4.550 -0.003 0.000 0.286 88 Y C 2.228 178.160 175.900 0.054 0.000 1.155 88 Y CA 2.126 60.261 58.100 0.057 0.000 1.164 88 Y CB -0.182 38.302 38.460 0.040 0.000 0.978 88 Y HN 0.298 nan 8.280 nan 0.000 0.513 89 D N -0.858 119.658 120.400 0.193 0.000 2.347 89 D HA -0.093 4.546 4.640 -0.001 0.000 0.215 89 D C 2.165 178.478 176.300 0.022 0.000 0.976 89 D CA 1.229 55.282 54.000 0.088 0.000 0.884 89 D CB -0.227 40.650 40.800 0.130 0.000 0.915 89 D HN 0.496 nan 8.370 nan 0.000 0.526 90 S N -0.528 115.194 115.700 0.036 0.000 2.562 90 S HA 0.065 4.534 4.470 -0.001 0.000 0.221 90 S C 0.971 175.596 174.600 0.042 0.000 0.975 90 S CA -0.199 58.023 58.200 0.037 0.000 0.918 90 S CB -0.161 63.067 63.200 0.047 0.000 0.772 90 S HN 0.073 nan 8.310 nan 0.000 0.531 91 L N 2.375 123.592 121.223 -0.010 0.000 2.439 91 L HA 0.471 4.810 4.340 -0.001 0.000 0.259 91 L C 0.406 177.233 176.870 -0.072 0.000 1.129 91 L CA -1.041 53.795 54.840 -0.007 0.000 0.803 91 L CB 0.307 42.332 42.059 -0.057 0.000 1.161 91 L HN 0.240 nan 8.230 nan 0.000 0.462 92 D N 0.200 120.563 120.400 -0.060 0.000 2.433 92 D HA 0.310 4.949 4.640 -0.001 0.000 0.255 92 D C 0.868 177.081 176.300 -0.146 0.000 1.226 92 D CA -0.113 53.835 54.000 -0.086 0.000 1.015 92 D CB 0.842 41.591 40.800 -0.085 0.000 1.091 92 D HN 0.532 nan 8.370 nan 0.000 0.527 93 A N -0.191 122.558 122.820 -0.118 0.000 1.969 93 A HA -0.072 4.247 4.320 -0.001 0.000 0.218 93 A C 2.086 179.577 177.584 -0.155 0.000 1.169 93 A CA 1.213 53.185 52.037 -0.109 0.000 0.635 93 A CB -0.893 18.085 19.000 -0.036 0.000 0.810 93 A HN 0.400 nan 8.150 nan 0.000 0.445 94 V N -0.249 119.512 119.914 -0.255 0.000 2.302 94 V HA -0.186 3.933 4.120 -0.001 0.000 0.243 94 V C 2.491 178.291 176.094 -0.490 0.000 1.036 94 V CA 1.873 63.882 62.300 -0.485 0.000 1.020 94 V CB -0.785 30.619 31.823 -0.697 0.000 0.657 94 V HN 0.496 nan 8.190 nan 0.000 0.453 95 R N -0.196 120.058 120.500 -0.409 0.000 2.170 95 R HA -0.163 4.177 4.340 -0.001 0.000 0.242 95 R C 2.461 178.614 176.300 -0.244 0.000 1.145 95 R CA 1.319 57.210 56.100 -0.349 0.000 0.984 95 R CB -0.315 29.842 30.300 -0.239 0.000 0.869 95 R HN 0.472 nan 8.270 nan 0.000 0.455 96 R N -0.545 119.810 120.500 -0.243 0.000 2.115 96 R HA -0.079 4.260 4.340 -0.001 0.000 0.230 96 R C 2.305 178.552 176.300 -0.088 0.000 1.111 96 R CA 1.141 57.097 56.100 -0.240 0.000 0.976 96 R CB -0.207 29.847 30.300 -0.411 0.000 0.870 96 R HN 0.245 nan 8.270 nan 0.000 0.445 97 C N -0.220 118.991 119.300 -0.149 0.000 2.446 97 C HA -0.030 4.429 4.460 -0.001 0.000 0.277 97 C C 2.856 177.751 174.990 -0.158 0.000 1.275 97 C CA 0.777 59.742 59.018 -0.087 0.000 1.727 97 C CB -0.798 26.950 27.740 0.014 0.000 2.010 97 C HN 0.592 nan 8.230 nan 0.000 0.486 98 A N 0.475 123.080 122.820 -0.358 0.000 1.933 98 A HA 0.033 4.353 4.320 -0.001 0.000 0.218 98 A C 2.335 179.746 177.584 -0.288 0.000 1.175 98 A CA 2.081 53.779 52.037 -0.565 0.000 0.628 98 A CB -0.776 17.371 19.000 -1.423 0.000 0.814 98 A HN 0.576 nan 8.150 nan 0.000 0.444 99 A N -0.026 122.784 122.820 -0.017 0.000 1.898 99 A HA -0.043 4.277 4.320 -0.001 0.000 0.216 99 A C 2.078 179.757 177.584 0.158 0.000 1.181 99 A CA 1.426 53.622 52.037 0.265 0.000 0.620 99 A CB -0.601 18.626 19.000 0.378 0.000 0.819 99 A HN 0.487 nan 8.150 nan 0.000 0.442 100 I N 0.168 120.819 120.570 0.134 0.000 2.264 100 I HA -0.284 3.885 4.170 -0.001 0.000 0.248 100 I C 2.492 178.662 176.117 0.088 0.000 1.111 100 I CA 1.336 62.694 61.300 0.096 0.000 1.382 100 I CB -0.469 37.568 38.000 0.061 0.000 1.060 100 I HN 0.407 nan 8.210 nan 0.000 0.418 101 N N 0.922 119.646 118.700 0.040 0.000 2.043 101 N HA -0.249 4.491 4.740 -0.001 0.000 0.193 101 N C 1.912 177.505 175.510 0.139 0.000 1.037 101 N CA 1.789 54.877 53.050 0.064 0.000 0.851 101 N CB -0.119 38.399 38.487 0.051 0.000 1.027 101 N HN 0.447 nan 8.380 nan 0.000 0.422 102 Q N -0.139 119.712 119.800 0.084 0.000 2.124 102 Q HA -0.061 4.278 4.340 -0.001 0.000 0.202 102 Q C 2.067 178.044 176.000 -0.038 0.000 0.977 102 Q CA 1.120 56.897 55.803 -0.043 0.000 0.850 102 Q CB 0.187 28.775 28.738 -0.251 0.000 0.901 102 Q HN 0.220 nan 8.270 nan 0.000 0.429 103 V N 0.220 120.146 119.914 0.020 0.000 2.667 103 V HA -0.210 3.910 4.120 -0.001 0.000 0.252 103 V C 1.726 177.874 176.094 0.090 0.000 1.065 103 V CA 1.361 63.668 62.300 0.013 0.000 1.083 103 V CB -0.546 31.280 31.823 0.006 0.000 0.692 103 V HN 0.342 nan 8.190 nan 0.000 0.468 104 F N 0.706 120.656 119.950 -0.001 0.000 2.146 104 F HA -0.195 4.331 4.527 -0.002 0.000 0.298 104 F C 2.592 178.421 175.800 0.048 0.000 1.096 104 F CA 2.198 60.219 58.000 0.035 0.000 1.275 104 F CB -0.007 39.036 39.000 0.071 0.000 1.008 104 F HN 0.103 nan 8.300 nan 0.000 0.480 105 Q N 0.250 120.276 119.800 0.377 0.000 2.123 105 Q HA -0.172 4.167 4.340 -0.001 0.000 0.199 105 Q C 1.931 178.002 176.000 0.119 0.000 0.966 105 Q CA 1.825 57.800 55.803 0.286 0.000 0.845 105 Q CB -0.055 28.875 28.738 0.320 0.000 0.907 105 Q HN 0.635 nan 8.270 nan 0.000 0.439 106 M N -2.464 117.152 119.600 0.026 0.000 2.306 106 M HA 0.380 4.859 4.480 -0.001 0.000 0.292 106 M C 0.275 176.554 176.300 -0.035 0.000 1.018 106 M CA 0.639 55.931 55.300 -0.013 0.000 1.007 106 M CB 1.521 34.082 32.600 -0.064 0.000 1.510 106 M HN 0.089 nan 8.290 nan 0.000 0.537 107 G N 2.729 111.499 108.800 -0.050 0.000 2.721 107 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.686 107 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.686 107 G C 0.017 174.884 174.900 -0.055 0.000 1.236 107 G CA 0.077 45.144 45.100 -0.055 0.000 0.786 107 G HN 0.708 nan 8.290 nan 0.000 0.616 108 E N -0.060 120.111 120.200 -0.049 0.000 2.153 108 E HA -0.192 4.157 4.350 -0.001 0.000 0.194 108 E C 2.211 178.794 176.600 -0.029 0.000 0.988 108 E CA 2.310 58.684 56.400 -0.044 0.000 0.811 108 E CB -0.431 29.243 29.700 -0.043 0.000 0.746 108 E HN 0.795 nan 8.360 nan 0.000 0.466 109 T N -0.147 114.395 114.554 -0.020 0.000 2.588 109 T HA -0.102 4.247 4.350 -0.001 0.000 0.261 109 T C 2.135 176.850 174.700 0.025 0.000 1.069 109 T CA 1.295 63.395 62.100 0.001 0.000 1.172 109 T CB -1.459 67.408 68.868 -0.002 0.000 0.863 109 T HN 0.346 nan 8.240 nan 0.000 0.408 110 G N 1.441 110.257 108.800 0.026 0.000 2.513 110 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.219 110 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.219 110 G C 1.724 176.677 174.900 0.088 0.000 1.160 110 G CA 1.415 46.560 45.100 0.075 0.000 0.767 110 G HN 0.489 nan 8.290 nan 0.000 0.571 111 V N 1.530 121.398 119.914 -0.075 0.000 2.407 111 V HA -0.093 4.026 4.120 -0.001 0.000 0.248 111 V C 3.294 179.396 176.094 0.014 0.000 1.055 111 V CA 1.828 64.026 62.300 -0.171 0.000 1.049 111 V CB -0.965 30.726 31.823 -0.220 0.000 0.662 111 V HN 0.499 nan 8.190 nan 0.000 0.455 112 A N 0.753 123.591 122.820 0.030 0.000 2.076 112 A HA -0.080 4.239 4.320 -0.001 0.000 0.220 112 A C 2.216 179.855 177.584 0.092 0.000 1.160 112 A CA 1.725 53.791 52.037 0.048 0.000 0.653 112 A CB -0.853 18.160 19.000 0.021 0.000 0.801 112 A HN 0.576 nan 8.150 nan 0.000 0.455 113 G N -2.487 106.404 108.800 0.152 0.000 2.985 113 G HA2 0.213 4.172 3.960 -0.001 0.000 0.209 113 G HA3 0.213 4.172 3.960 -0.001 0.000 0.209 113 G C 0.315 175.293 174.900 0.130 0.000 1.165 113 G CA -0.119 45.056 45.100 0.124 0.000 0.776 113 G HN 0.352 nan 8.290 nan 0.000 0.541 114 F N 1.794 121.721 119.950 -0.039 0.000 2.949 114 F HA 0.231 4.756 4.527 -0.003 0.000 0.291 114 F C 2.081 177.855 175.800 -0.043 0.000 1.214 114 F CA -0.423 57.551 58.000 -0.043 0.000 1.381 114 F CB -0.385 38.570 39.000 -0.075 0.000 1.066 114 F HN -0.055 nan 8.300 nan 0.000 0.520 115 T N -0.076 114.527 114.554 0.081 0.000 2.594 115 T HA -0.302 4.047 4.350 -0.001 0.000 0.266 115 T C 2.090 176.802 174.700 0.021 0.000 1.070 115 T CA 2.089 64.211 62.100 0.037 0.000 1.166 115 T CB -0.122 68.751 68.868 0.007 0.000 0.862 115 T HN 0.345 nan 8.240 nan 0.000 0.436 116 N N 0.755 119.455 118.700 0.001 0.000 2.120 116 N HA -0.045 4.694 4.740 -0.001 0.000 0.188 116 N C 2.206 177.718 175.510 0.003 0.000 1.024 116 N CA 1.238 54.282 53.050 -0.008 0.000 0.852 116 N CB -0.515 37.956 38.487 -0.026 0.000 1.003 116 N HN 0.320 nan 8.380 nan 0.000 0.424 117 S N 1.303 117.023 115.700 0.034 0.000 2.383 117 S HA 0.045 4.514 4.470 -0.001 0.000 0.227 117 S C 2.170 176.764 174.600 -0.011 0.000 1.026 117 S CA 0.419 58.636 58.200 0.030 0.000 0.981 117 S CB -0.190 63.077 63.200 0.111 0.000 0.818 117 S HN 0.237 nan 8.310 nan 0.000 0.472 118 L N 1.342 122.573 121.223 0.014 0.000 2.042 118 L HA -0.180 4.160 4.340 -0.001 0.000 0.210 118 L C 2.669 179.532 176.870 -0.012 0.000 1.076 118 L CA 1.411 56.249 54.840 -0.003 0.000 0.749 118 L CB -0.420 41.653 42.059 0.023 0.000 0.893 118 L HN 0.319 nan 8.230 nan 0.000 0.432 119 R N -0.605 119.888 120.500 -0.011 0.000 2.075 119 R HA -0.123 4.216 4.340 -0.001 0.000 0.232 119 R C 2.196 178.466 176.300 -0.050 0.000 1.126 119 R CA 1.226 57.310 56.100 -0.025 0.000 0.963 119 R CB -0.445 29.840 30.300 -0.025 0.000 0.858 119 R HN 0.313 nan 8.270 nan 0.000 0.435 120 M N 0.925 120.496 119.600 -0.050 0.000 2.159 120 M HA -0.115 4.364 4.480 -0.001 0.000 0.263 120 M C 2.217 178.449 176.300 -0.113 0.000 1.063 120 M CA 1.590 56.843 55.300 -0.079 0.000 1.110 120 M CB -0.252 32.317 32.600 -0.052 0.000 1.374 120 M HN 0.115 nan 8.290 nan 0.000 0.411 121 L N -0.428 120.761 121.223 -0.057 0.000 2.083 121 L HA -0.237 4.102 4.340 -0.001 0.000 0.209 121 L C 2.615 179.457 176.870 -0.045 0.000 1.083 121 L CA 1.327 56.170 54.840 0.006 0.000 0.752 121 L CB -0.637 41.436 42.059 0.024 0.000 0.899 121 L HN 0.427 nan 8.230 nan 0.000 0.433 122 Q N -0.052 119.720 119.800 -0.046 0.000 2.170 122 Q HA -0.235 4.104 4.340 -0.001 0.000 0.203 122 Q C 1.913 177.847 176.000 -0.111 0.000 0.976 122 Q CA 1.363 57.139 55.803 -0.044 0.000 0.858 122 Q CB 0.121 28.847 28.738 -0.020 0.000 0.907 122 Q HN 0.535 nan 8.270 nan 0.000 0.433 123 Q N -0.282 119.420 119.800 -0.164 0.000 2.403 123 Q HA 0.010 4.350 4.340 -0.001 0.000 0.203 123 Q C -0.448 175.335 176.000 -0.362 0.000 0.932 123 Q CA 0.172 55.853 55.803 -0.203 0.000 0.945 123 Q CB 0.451 29.084 28.738 -0.175 0.000 1.045 123 Q HN 0.230 nan 8.270 nan 0.000 0.511 124 K N -0.168 119.871 120.400 -0.602 0.000 3.230 124 K HA -0.201 4.118 4.320 -0.001 0.000 0.285 124 K C -0.559 175.244 176.600 -1.328 0.000 1.196 124 K CA 0.620 56.130 56.287 -1.295 0.000 0.838 124 K CB -1.373 30.615 32.500 -0.853 0.000 1.262 124 K HN 0.258 nan 8.250 nan 0.000 0.492 125 R N 0.525 120.577 120.500 -0.747 0.000 4.071 125 R HA 0.089 4.428 4.340 -0.001 0.000 0.220 125 R C 0.855 177.043 176.300 -0.185 0.000 1.614 125 R CA -0.290 55.563 56.100 -0.412 0.000 1.505 125 R CB -0.330 29.840 30.300 -0.217 0.000 1.384 125 R HN 0.280 nan 8.270 nan 0.000 0.758 126 W N 0.912 122.217 121.300 0.008 0.000 2.289 126 W HA -0.301 4.359 4.660 0.000 0.000 0.331 126 W C 1.330 177.863 176.519 0.025 0.000 1.283 126 W CA 0.642 58.002 57.345 0.024 0.000 1.252 126 W CB -0.215 29.264 29.460 0.032 0.000 1.153 126 W HN 0.334 nan 8.180 nan 0.000 0.467 127 D N 0.043 120.594 120.400 0.251 0.000 2.144 127 D HA -0.156 4.483 4.640 -0.001 0.000 0.199 127 D C 1.763 178.117 176.300 0.090 0.000 0.984 127 D CA 1.651 55.739 54.000 0.145 0.000 0.834 127 D CB -0.772 40.090 40.800 0.103 0.000 0.955 127 D HN 0.373 nan 8.370 nan 0.000 0.465 128 E N 0.755 120.988 120.200 0.054 0.000 2.077 128 E HA -0.123 4.226 4.350 -0.001 0.000 0.193 128 E C 2.120 178.742 176.600 0.035 0.000 0.989 128 E CA 1.128 57.541 56.400 0.023 0.000 0.800 128 E CB -0.111 29.581 29.700 -0.014 0.000 0.746 128 E HN 0.232 nan 8.360 nan 0.000 0.452 129 A N 1.432 124.287 122.820 0.058 0.000 1.969 129 A HA -0.059 4.260 4.320 -0.001 0.000 0.218 129 A C 2.374 180.009 177.584 0.086 0.000 1.169 129 A CA 1.497 53.569 52.037 0.059 0.000 0.635 129 A CB -0.532 18.509 19.000 0.068 0.000 0.810 129 A HN 0.285 nan 8.150 nan 0.000 0.445 130 A N -0.599 122.295 122.820 0.124 0.000 1.902 130 A HA -0.004 4.315 4.320 -0.001 0.000 0.217 130 A C 2.227 179.850 177.584 0.065 0.000 1.181 130 A CA 1.741 53.856 52.037 0.130 0.000 0.623 130 A CB -0.903 18.181 19.000 0.141 0.000 0.818 130 A HN 0.356 nan 8.150 nan 0.000 0.443 131 V N 1.138 121.073 119.914 0.034 0.000 2.343 131 V HA -0.256 3.863 4.120 -0.001 0.000 0.247 131 V C 2.526 178.610 176.094 -0.017 0.000 1.051 131 V CA 2.131 64.422 62.300 -0.015 0.000 1.036 131 V CB -0.872 30.945 31.823 -0.010 0.000 0.654 131 V HN 0.741 nan 8.190 nan 0.000 0.451 132 N N 0.251 118.962 118.700 0.017 0.000 2.084 132 N HA -0.158 4.582 4.740 -0.001 0.000 0.190 132 N C 1.908 177.464 175.510 0.076 0.000 1.030 132 N CA 1.627 54.691 53.050 0.023 0.000 0.849 132 N CB -0.132 38.369 38.487 0.023 0.000 1.012 132 N HN 0.429 nan 8.380 nan 0.000 0.423 133 L N 0.926 122.240 121.223 0.152 0.000 2.079 133 L HA -0.161 4.179 4.340 -0.001 0.000 0.210 133 L C 2.549 179.613 176.870 0.323 0.000 1.081 133 L CA 1.383 56.434 54.840 0.353 0.000 0.752 133 L CB -0.476 41.830 42.059 0.412 0.000 0.896 133 L HN 0.185 nan 8.230 nan 0.000 0.433 134 A N -0.581 122.249 122.820 0.016 0.000 2.121 134 A HA -0.121 4.198 4.320 -0.001 0.000 0.218 134 A C 1.339 178.780 177.584 -0.238 0.000 1.154 134 A CA 0.891 52.694 52.037 -0.389 0.000 0.679 134 A CB -0.300 18.171 19.000 -0.882 0.000 0.795 134 A HN 0.279 nan 8.150 nan 0.000 0.458 135 K N 1.735 122.100 120.400 -0.058 0.000 2.502 135 K HA 0.241 4.560 4.320 -0.001 0.000 0.244 135 K C -0.610 176.011 176.600 0.035 0.000 1.249 135 K CA 0.265 56.539 56.287 -0.022 0.000 1.193 135 K CB -0.182 32.293 32.500 -0.041 0.000 1.674 135 K HN 0.533 nan 8.250 nan 0.000 0.302 136 S N -1.151 114.635 115.700 0.143 0.000 2.588 136 S HA 0.277 4.746 4.470 -0.001 0.000 0.269 136 S C 0.508 175.270 174.600 0.271 0.000 1.157 136 S CA -1.139 57.178 58.200 0.196 0.000 0.824 136 S CB 1.966 65.409 63.200 0.404 0.000 1.126 136 S HN 0.448 nan 8.310 nan 0.000 0.464 137 R N -0.383 120.264 120.500 0.245 0.000 2.092 137 R HA -0.093 4.246 4.340 -0.001 0.000 0.231 137 R C 1.838 178.322 176.300 0.307 0.000 1.119 137 R CA 1.815 58.051 56.100 0.227 0.000 0.970 137 R CB -0.460 29.948 30.300 0.181 0.000 0.864 137 R HN 0.796 nan 8.270 nan 0.000 0.440 138 W N 0.824 122.257 121.300 0.222 0.000 2.317 138 W HA -0.315 4.345 4.660 0.000 0.000 0.318 138 W C 1.886 178.535 176.519 0.216 0.000 1.227 138 W CA 1.945 59.427 57.345 0.229 0.000 1.269 138 W CB -1.052 28.606 29.460 0.329 0.000 1.155 138 W HN 0.178 nan 8.180 nan 0.000 0.484 139 Y N 1.745 122.053 120.300 0.012 0.000 2.114 139 Y HA -0.281 4.269 4.550 -0.001 0.000 0.284 139 Y C 2.245 178.051 175.900 -0.157 0.000 1.143 139 Y CA 2.830 60.753 58.100 -0.295 0.000 1.135 139 Y CB -1.142 37.258 38.460 -0.101 0.000 0.980 139 Y HN 0.047 nan 8.280 nan 0.000 0.499 140 N N -0.450 118.293 118.700 0.073 0.000 2.149 140 N HA -0.213 4.527 4.740 -0.001 0.000 0.188 140 N C 1.684 177.147 175.510 -0.078 0.000 1.019 140 N CA 1.627 54.672 53.050 -0.008 0.000 0.857 140 N CB -0.130 38.417 38.487 0.099 0.000 0.997 140 N HN 0.401 nan 8.380 nan 0.000 0.426 141 Q N -0.631 119.150 119.800 -0.031 0.000 2.212 141 Q HA 0.057 4.396 4.340 -0.001 0.000 0.199 141 Q C 0.485 176.430 176.000 -0.092 0.000 0.950 141 Q CA 1.036 56.817 55.803 -0.035 0.000 0.863 141 Q CB 0.182 28.939 28.738 0.032 0.000 0.944 141 Q HN 0.463 nan 8.270 nan 0.000 0.465 142 T N -1.909 112.550 114.554 -0.158 0.000 3.466 142 T HA 0.283 4.632 4.350 -0.001 0.000 0.297 142 T C -2.275 172.205 174.700 -0.367 0.000 1.640 142 T CA -1.583 60.403 62.100 -0.190 0.000 1.631 142 T CB 1.230 70.043 68.868 -0.092 0.000 0.928 142 T HN -0.109 nan 8.240 nan 0.000 0.688 143 P HA -0.138 nan 4.420 nan 0.000 0.215 143 P C 1.263 178.309 177.300 -0.424 0.000 1.153 143 P CA 1.225 63.925 63.100 -0.666 0.000 0.853 143 P CB 0.189 31.529 31.700 -0.599 0.000 0.788 144 N N -0.168 118.371 118.700 -0.268 0.000 2.106 144 N HA -0.143 4.596 4.740 -0.001 0.000 0.188 144 N C 2.033 177.442 175.510 -0.168 0.000 1.029 144 N CA 0.953 53.892 53.050 -0.185 0.000 0.848 144 N CB -0.790 37.618 38.487 -0.131 0.000 1.007 144 N HN 0.180 nan 8.380 nan 0.000 0.423 145 R N 1.043 121.455 120.500 -0.146 0.000 2.070 145 R HA -0.043 4.296 4.340 -0.001 0.000 0.233 145 R C 2.151 178.391 176.300 -0.100 0.000 1.137 145 R CA 1.467 57.520 56.100 -0.078 0.000 0.945 145 R CB -0.360 29.943 30.300 0.005 0.000 0.845 145 R HN 0.186 nan 8.270 nan 0.000 0.430 146 A N 1.652 124.290 122.820 -0.303 0.000 1.903 146 A HA -0.249 4.070 4.320 -0.001 0.000 0.219 146 A C 2.046 179.515 177.584 -0.192 0.000 1.191 146 A CA 2.055 53.745 52.037 -0.577 0.000 0.638 146 A CB -0.513 17.789 19.000 -1.163 0.000 0.823 146 A HN 0.404 nan 8.150 nan 0.000 0.451 147 K N -0.842 119.487 120.400 -0.118 0.000 2.113 147 K HA -0.183 4.136 4.320 -0.001 0.000 0.208 147 K C 2.315 178.916 176.600 0.002 0.000 1.047 147 K CA 1.574 57.870 56.287 0.016 0.000 0.928 147 K CB -0.233 32.264 32.500 -0.005 0.000 0.716 147 K HN 0.440 nan 8.250 nan 0.000 0.446 148 R N 0.515 120.976 120.500 -0.065 0.000 2.073 148 R HA -0.100 4.239 4.340 -0.001 0.000 0.234 148 R C 2.391 178.736 176.300 0.074 0.000 1.134 148 R CA 1.290 57.314 56.100 -0.126 0.000 0.952 148 R CB -0.489 29.552 30.300 -0.432 0.000 0.850 148 R HN 0.015 nan 8.270 nan 0.000 0.433 149 V N 1.513 121.532 119.914 0.176 0.000 2.295 149 V HA -0.252 3.867 4.120 -0.001 0.000 0.246 149 V C 2.295 178.492 176.094 0.170 0.000 1.049 149 V CA 1.772 64.201 62.300 0.214 0.000 1.024 149 V CB -0.383 31.688 31.823 0.414 0.000 0.648 149 V HN 0.265 nan 8.190 nan 0.000 0.447 150 I N -0.046 120.722 120.570 0.329 0.000 2.163 150 I HA -0.272 3.897 4.170 -0.001 0.000 0.243 150 I C 2.493 178.741 176.117 0.217 0.000 1.085 150 I CA 2.038 63.567 61.300 0.382 0.000 1.347 150 I CB -0.721 37.456 38.000 0.296 0.000 1.044 150 I HN 0.279 nan 8.210 nan 0.000 0.408 151 T N -0.020 114.602 114.554 0.113 0.000 2.929 151 T HA -0.138 4.212 4.350 -0.001 0.000 0.271 151 T C 1.814 176.507 174.700 -0.011 0.000 1.085 151 T CA 1.732 63.861 62.100 0.049 0.000 1.125 151 T CB -0.288 68.592 68.868 0.020 0.000 0.874 151 T HN 0.427 nan 8.240 nan 0.000 0.494 152 T N 1.224 115.756 114.554 -0.037 0.000 2.770 152 T HA 0.057 4.406 4.350 -0.001 0.000 0.263 152 T C 1.565 176.094 174.700 -0.286 0.000 1.039 152 T CA 0.853 62.826 62.100 -0.212 0.000 1.142 152 T CB -0.487 68.225 68.868 -0.259 0.000 0.868 152 T HN 0.382 nan 8.240 nan 0.000 0.435 153 F N 1.182 121.072 119.950 -0.101 0.000 2.171 153 F HA -0.017 4.510 4.527 -0.001 0.000 0.300 153 F C 2.806 178.447 175.800 -0.265 0.000 1.090 153 F CA 0.851 58.761 58.000 -0.150 0.000 1.293 153 F CB -0.101 38.919 39.000 0.032 0.000 1.013 153 F HN -0.041 nan 8.300 nan 0.000 0.486 154 R N 0.167 120.714 120.500 0.078 0.000 2.070 154 R HA -0.158 4.181 4.340 -0.001 0.000 0.233 154 R C 2.228 178.418 176.300 -0.184 0.000 1.137 154 R CA 2.147 58.262 56.100 0.024 0.000 0.945 154 R CB -0.525 29.826 30.300 0.085 0.000 0.845 154 R HN 0.361 nan 8.270 nan 0.000 0.430 155 T N -4.359 110.072 114.554 -0.206 0.000 3.040 155 T HA 0.184 4.533 4.350 -0.001 0.000 0.252 155 T C 1.339 175.826 174.700 -0.355 0.000 1.064 155 T CA 0.654 62.615 62.100 -0.233 0.000 1.110 155 T CB 0.620 69.407 68.868 -0.135 0.000 0.921 155 T HN 0.430 nan 8.240 nan 0.000 0.480 156 G N 1.558 110.091 108.800 -0.445 0.000 2.143 156 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.249 156 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.249 156 G C 0.275 174.932 174.900 -0.405 0.000 0.981 156 G CA 0.811 45.633 45.100 -0.463 0.000 0.665 156 G HN 1.247 nan 8.290 nan 0.000 0.528 157 T N -4.470 109.863 114.554 -0.370 0.000 2.858 157 T HA 0.583 4.932 4.350 -0.001 0.000 0.285 157 T C 0.381 174.841 174.700 -0.401 0.000 1.052 157 T CA -0.354 61.544 62.100 -0.335 0.000 1.009 157 T CB 1.279 70.068 68.868 -0.132 0.000 1.241 157 T HN 0.310 nan 8.240 nan 0.000 0.542 158 W N 0.479 121.773 121.300 -0.010 0.000 3.388 158 W HA 0.230 4.889 4.660 -0.001 0.000 0.324 158 W C 0.990 177.563 176.519 0.089 0.000 1.250 158 W CA -0.565 56.808 57.345 0.046 0.000 1.809 158 W CB -0.009 29.460 29.460 0.015 0.000 1.083 158 W HN 0.728 nan 8.180 nan 0.000 0.685 159 D N 1.032 121.541 120.400 0.182 0.000 2.157 159 D HA -0.272 4.367 4.640 -0.001 0.000 0.191 159 D C 2.200 178.571 176.300 0.117 0.000 1.004 159 D CA 2.015 56.090 54.000 0.124 0.000 0.854 159 D CB -0.797 40.035 40.800 0.053 0.000 0.936 159 D HN 0.228 nan 8.370 nan 0.000 0.446 160 A N -0.388 122.498 122.820 0.110 0.000 2.067 160 A HA -0.151 4.168 4.320 -0.001 0.000 0.219 160 A C 1.367 178.874 177.584 -0.129 0.000 1.158 160 A CA 0.857 52.875 52.037 -0.032 0.000 0.661 160 A CB -0.612 18.333 19.000 -0.091 0.000 0.801 160 A HN 0.287 nan 8.150 nan 0.000 0.452 161 Y N -0.094 120.281 120.300 0.125 0.000 2.485 161 Y HA 0.179 4.728 4.550 -0.001 0.000 0.260 161 Y C 0.799 176.740 175.900 0.068 0.000 1.173 161 Y CA 0.181 58.347 58.100 0.110 0.000 1.252 161 Y CB -0.032 38.531 38.460 0.171 0.000 1.123 161 Y HN 0.507 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.502 120.400 0.170 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.349 56.287 0.104 0.000 0.838 162 K CB 0.000 32.530 32.500 0.050 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543