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 2qlp_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLLSDRDLRA EISSGRLGID PFDDTLVQPS SIDVRLDCLF RVFNNTRYTH DATA SEQUENCE IDPAKQQDEL TSLVQPVDGE PFVLHPGEFV LGSTLELFTL PDNLAGRLEG DATA SEQUENCE KSSLGRLGLL THSTAGFIDP GFSGHITLEL SNVANLPITL WPGMKIGQLC DATA SEQUENCE MLRLTSPSE 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 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 L N 5.229 126.454 121.223 0.004 0.000 2.265 2 L HA 0.507 4.848 4.340 0.002 0.000 0.288 2 L C -0.754 176.115 176.870 -0.003 0.000 1.058 2 L CA -0.130 54.709 54.840 -0.001 0.000 0.809 2 L CB 0.953 43.012 42.059 0.000 0.000 1.179 2 L HN 0.608 nan 8.230 nan 0.000 0.429 3 L N 4.116 125.335 121.223 -0.007 0.000 2.490 3 L HA 0.125 4.466 4.340 0.002 0.000 0.274 3 L C 0.862 177.733 176.870 0.000 0.000 1.201 3 L CA 0.133 54.971 54.840 -0.004 0.000 0.869 3 L CB 0.674 42.729 42.059 -0.006 0.000 1.123 3 L HN 0.824 nan 8.230 nan 0.000 0.484 4 S N 0.884 116.586 115.700 0.004 0.000 2.655 4 S HA 0.123 4.594 4.470 0.002 0.000 0.265 4 S C 0.890 175.499 174.600 0.014 0.000 1.240 4 S CA -0.482 57.723 58.200 0.008 0.000 0.986 4 S CB 1.176 64.381 63.200 0.008 0.000 0.985 4 S HN 0.667 nan 8.310 nan 0.000 0.562 5 D N 1.023 121.434 120.400 0.019 0.000 2.116 5 D HA -0.276 4.365 4.640 0.002 0.000 0.193 5 D C 1.789 178.107 176.300 0.029 0.000 0.998 5 D CA 1.535 55.553 54.000 0.030 0.000 0.836 5 D CB -0.564 40.255 40.800 0.031 0.000 0.951 5 D HN 0.662 nan 8.370 nan 0.000 0.449 6 R N 0.868 121.380 120.500 0.020 0.000 2.096 6 R HA -0.177 4.164 4.340 0.002 0.000 0.240 6 R C 1.310 177.616 176.300 0.010 0.000 1.139 6 R CA 2.008 58.117 56.100 0.015 0.000 0.952 6 R CB -0.211 30.094 30.300 0.010 0.000 0.854 6 R HN 0.107 nan 8.270 nan 0.000 0.436 7 D N 0.479 120.884 120.400 0.008 0.000 2.183 7 D HA -0.096 4.545 4.640 0.002 0.000 0.203 7 D C 2.064 178.367 176.300 0.005 0.000 0.969 7 D CA 0.753 54.755 54.000 0.004 0.000 0.842 7 D CB -0.079 40.723 40.800 0.002 0.000 0.957 7 D HN 0.292 nan 8.370 nan 0.000 0.484 8 L N 0.561 121.793 121.223 0.015 0.000 2.046 8 L HA -0.124 4.217 4.340 0.002 0.000 0.208 8 L C 2.636 179.518 176.870 0.019 0.000 1.077 8 L CA 1.065 55.920 54.840 0.025 0.000 0.747 8 L CB -0.146 41.941 42.059 0.046 0.000 0.896 8 L HN -0.071 nan 8.230 nan 0.000 0.432 9 R N -0.277 120.234 120.500 0.018 0.000 2.081 9 R HA -0.153 4.188 4.340 0.002 0.000 0.235 9 R C 2.402 178.678 176.300 -0.039 0.000 1.131 9 R CA 1.365 57.460 56.100 -0.008 0.000 0.960 9 R CB -0.575 29.732 30.300 0.010 0.000 0.856 9 R HN 0.365 nan 8.270 nan 0.000 0.436 10 A N 1.626 124.433 122.820 -0.022 0.000 1.883 10 A HA -0.196 4.125 4.320 0.002 0.000 0.217 10 A C 1.970 179.535 177.584 -0.033 0.000 1.186 10 A CA 1.460 53.481 52.037 -0.026 0.000 0.624 10 A CB -0.309 18.682 19.000 -0.015 0.000 0.822 10 A HN 0.195 nan 8.150 nan 0.000 0.444 11 E N -0.190 119.996 120.200 -0.024 0.000 2.110 11 E HA -0.129 4.222 4.350 0.002 0.000 0.193 11 E C 1.987 178.565 176.600 -0.036 0.000 0.988 11 E CA 1.039 57.427 56.400 -0.021 0.000 0.804 11 E CB -0.382 29.314 29.700 -0.007 0.000 0.745 11 E HN 0.752 nan 8.360 nan 0.000 0.458 12 I N 1.278 121.814 120.570 -0.058 0.000 2.233 12 I HA -0.197 3.974 4.170 0.002 0.000 0.243 12 I C 2.164 178.193 176.117 -0.147 0.000 1.093 12 I CA 1.217 62.451 61.300 -0.110 0.000 1.380 12 I CB -0.213 37.670 38.000 -0.195 0.000 1.067 12 I HN 0.005 nan 8.210 nan 0.000 0.413 13 S N -0.179 115.433 115.700 -0.147 0.000 2.603 13 S HA -0.027 4.444 4.470 0.002 0.000 0.229 13 S C 1.482 176.031 174.600 -0.084 0.000 0.972 13 S CA 0.689 58.809 58.200 -0.134 0.000 0.935 13 S CB -0.453 62.674 63.200 -0.121 0.000 0.769 13 S HN 0.485 nan 8.310 nan 0.000 0.536 14 S N -0.511 115.149 115.700 -0.067 0.000 2.559 14 S HA 0.571 5.042 4.470 0.002 0.000 0.226 14 S C 1.475 176.051 174.600 -0.041 0.000 1.000 14 S CA 0.056 58.228 58.200 -0.046 0.000 0.948 14 S CB 0.074 63.254 63.200 -0.034 0.000 0.870 14 S HN 1.092 nan 8.310 nan 0.000 0.497 15 G N 2.484 111.255 108.800 -0.049 0.000 2.184 15 G HA2 -0.329 3.632 3.960 0.002 0.000 0.264 15 G HA3 -0.329 3.632 3.960 0.002 0.000 0.264 15 G C 1.015 175.902 174.900 -0.022 0.000 0.975 15 G CA 0.438 45.515 45.100 -0.038 0.000 0.642 15 G HN 0.511 nan 8.290 nan 0.000 0.536 16 R N -1.046 119.443 120.500 -0.018 0.000 2.148 16 R HA 0.180 4.521 4.340 0.002 0.000 0.223 16 R C 0.914 177.218 176.300 0.006 0.000 1.088 16 R CA 1.072 57.167 56.100 -0.007 0.000 0.985 16 R CB 0.041 30.336 30.300 -0.008 0.000 0.880 16 R HN 0.473 nan 8.270 nan 0.000 0.451 17 L N 0.570 121.798 121.223 0.009 0.000 2.319 17 L HA 0.464 4.805 4.340 0.002 0.000 0.281 17 L C -0.503 176.397 176.870 0.050 0.000 1.005 17 L CA -0.502 54.362 54.840 0.040 0.000 0.828 17 L CB 1.632 43.718 42.059 0.044 0.000 1.227 17 L HN -0.027 nan 8.230 nan 0.000 0.415 18 G N 6.490 115.334 108.800 0.074 0.000 2.325 18 G HA2 0.597 4.558 3.960 0.002 0.000 0.298 18 G HA3 0.597 4.558 3.960 0.002 0.000 0.298 18 G C -0.710 174.245 174.900 0.092 0.000 1.134 18 G CA -0.378 44.753 45.100 0.052 0.000 0.876 18 G HN 0.618 nan 8.290 nan 0.000 0.452 19 I N 2.510 123.107 120.570 0.045 0.000 2.497 19 I HA 0.278 4.449 4.170 0.002 0.000 0.284 19 I C -1.570 174.513 176.117 -0.057 0.000 1.060 19 I CA -0.721 60.566 61.300 -0.022 0.000 1.071 19 I CB 2.312 40.427 38.000 0.193 0.000 1.216 19 I HN 0.341 nan 8.210 nan 0.000 0.442 20 D N 9.118 129.400 120.400 -0.197 0.000 2.788 20 D HA 0.433 5.074 4.640 0.002 0.000 0.247 20 D C -2.824 173.362 176.300 -0.190 0.000 1.236 20 D CA -1.746 52.180 54.000 -0.123 0.000 0.898 20 D CB 3.205 43.955 40.800 -0.084 0.000 1.401 20 D HN 0.099 nan 8.370 nan 0.000 0.549 21 P HA 0.283 nan 4.420 nan 0.000 0.284 21 P C -0.752 176.543 177.300 -0.008 0.000 1.253 21 P CA -0.550 62.526 63.100 -0.041 0.000 0.800 21 P CB 0.662 32.340 31.700 -0.037 0.000 0.961 22 F N 2.456 122.364 119.950 -0.071 0.000 2.397 22 F HA 0.502 5.030 4.527 0.002 0.000 0.331 22 F C -0.308 175.477 175.800 -0.025 0.000 1.090 22 F CA -0.104 57.870 58.000 -0.044 0.000 1.065 22 F CB 1.190 40.173 39.000 -0.027 0.000 1.184 22 F HN 0.163 nan 8.300 nan 0.000 0.499 23 D N 4.269 123.891 120.400 -1.297 0.000 2.479 23 D HA 0.095 4.736 4.640 0.002 0.000 0.246 23 D C -0.055 175.558 176.300 -1.145 0.000 1.336 23 D CA -0.300 53.167 54.000 -0.889 0.000 0.967 23 D CB 1.342 41.901 40.800 -0.401 0.000 1.275 23 D HN 0.771 nan 8.370 nan 0.000 0.577 24 D N 1.721 121.697 120.400 -0.706 0.000 2.218 24 D HA -0.193 4.448 4.640 0.002 0.000 0.204 24 D C 1.724 177.957 176.300 -0.112 0.000 0.976 24 D CA 2.006 55.912 54.000 -0.156 0.000 0.853 24 D CB 0.459 41.410 40.800 0.251 0.000 0.939 24 D HN 0.426 nan 8.370 nan 0.000 0.481 25 T N -1.966 112.500 114.554 -0.146 0.000 3.113 25 T HA -0.047 4.304 4.350 0.002 0.000 0.263 25 T C 1.621 176.269 174.700 -0.087 0.000 1.143 25 T CA 0.157 62.209 62.100 -0.079 0.000 1.090 25 T CB -0.182 68.646 68.868 -0.067 0.000 0.922 25 T HN 0.042 nan 8.240 nan 0.000 0.521 26 L N 1.353 122.486 121.223 -0.151 0.000 2.418 26 L HA 0.370 4.711 4.340 0.002 0.000 0.218 26 L C 0.882 177.722 176.870 -0.050 0.000 1.125 26 L CA 0.203 54.977 54.840 -0.110 0.000 0.835 26 L CB -0.350 41.612 42.059 -0.161 0.000 0.953 26 L HN 0.174 nan 8.230 nan 0.000 0.454 27 V N 1.528 121.426 119.914 -0.026 0.000 2.599 27 V HA 0.002 4.123 4.120 0.002 0.000 0.300 27 V C 0.560 176.666 176.094 0.021 0.000 1.034 27 V CA -0.091 62.230 62.300 0.035 0.000 1.115 27 V CB 0.336 32.215 31.823 0.093 0.000 0.934 27 V HN 0.302 nan 8.190 nan 0.000 0.485 28 Q N 5.392 125.204 119.800 0.020 0.000 2.385 28 Q HA 0.383 4.724 4.340 0.002 0.000 0.262 28 Q C -1.684 174.325 176.000 0.016 0.000 1.050 28 Q CA -1.934 53.877 55.803 0.013 0.000 0.903 28 Q CB 0.724 29.466 28.738 0.006 0.000 1.325 28 Q HN 0.286 nan 8.270 nan 0.000 0.485 29 P HA -0.170 nan 4.420 nan 0.000 0.216 29 P C 0.486 177.792 177.300 0.010 0.000 1.157 29 P CA 1.846 64.953 63.100 0.011 0.000 0.880 29 P CB 0.209 31.914 31.700 0.008 0.000 0.791 30 S N -3.139 112.564 115.700 0.006 0.000 2.701 30 S HA 0.517 4.988 4.470 0.002 0.000 0.228 30 S C -0.153 174.444 174.600 -0.005 0.000 0.948 30 S CA -0.139 58.063 58.200 0.003 0.000 1.129 30 S CB -0.575 62.626 63.200 0.001 0.000 1.352 30 S HN 0.223 nan 8.310 nan 0.000 0.446 31 S N 0.444 116.143 115.700 -0.002 0.000 2.656 31 S HA 0.693 5.164 4.470 0.002 0.000 0.265 31 S C -1.722 172.879 174.600 0.001 0.000 1.132 31 S CA -0.953 57.239 58.200 -0.014 0.000 0.819 31 S CB 0.810 63.995 63.200 -0.025 0.000 1.119 31 S HN 0.420 nan 8.310 nan 0.000 0.476 32 I N 1.270 121.836 120.570 -0.008 0.000 2.533 32 I HA 0.401 4.572 4.170 0.002 0.000 0.290 32 I C -1.318 174.803 176.117 0.007 0.000 1.056 32 I CA -0.385 60.927 61.300 0.019 0.000 1.057 32 I CB 2.008 40.051 38.000 0.073 0.000 1.240 32 I HN 0.755 nan 8.210 nan 0.000 0.423 33 D N 5.193 125.598 120.400 0.007 0.000 2.414 33 D HA 0.315 4.956 4.640 0.002 0.000 0.242 33 D C -0.229 176.095 176.300 0.038 0.000 1.129 33 D CA 0.310 54.316 54.000 0.009 0.000 0.885 33 D CB 1.383 42.181 40.800 -0.003 0.000 1.198 33 D HN 0.272 nan 8.370 nan 0.000 0.437 34 V N -0.222 119.721 119.914 0.048 0.000 3.046 34 V HA 0.736 4.858 4.120 0.002 0.000 0.316 34 V C -0.176 175.951 176.094 0.055 0.000 1.104 34 V CA -0.975 61.379 62.300 0.091 0.000 1.006 34 V CB 2.155 34.068 31.823 0.150 0.000 1.058 34 V HN 0.386 nan 8.190 nan 0.000 0.440 35 R N 1.008 121.537 120.500 0.049 0.000 2.892 35 R HA 0.705 5.046 4.340 0.002 0.000 0.265 35 R C -1.407 174.915 176.300 0.036 0.000 1.025 35 R CA -1.005 55.117 56.100 0.037 0.000 0.982 35 R CB 1.913 32.225 30.300 0.020 0.000 1.185 35 R HN 0.705 nan 8.270 nan 0.000 0.484 36 L N 1.527 122.776 121.223 0.043 0.000 2.290 36 L HA 0.212 4.553 4.340 0.002 0.000 0.284 36 L C -0.289 176.578 176.870 -0.006 0.000 1.078 36 L CA 0.197 55.049 54.840 0.019 0.000 0.815 36 L CB 0.763 42.866 42.059 0.073 0.000 1.162 36 L HN 0.516 nan 8.230 nan 0.000 0.435 37 D N 2.058 122.407 120.400 -0.086 0.000 2.414 37 D HA 0.148 4.789 4.640 0.002 0.000 0.251 37 D C 0.832 177.013 176.300 -0.199 0.000 1.252 37 D CA 0.243 54.180 54.000 -0.105 0.000 0.999 37 D CB 0.974 41.708 40.800 -0.109 0.000 1.093 37 D HN 0.751 nan 8.370 nan 0.000 0.515 38 C N -0.069 119.154 119.300 -0.128 0.000 3.038 38 C HA 0.489 4.950 4.460 0.002 0.000 0.279 38 C C 0.452 175.445 174.990 0.005 0.000 1.276 38 C CA -0.770 58.261 59.018 0.021 0.000 1.697 38 C CB -1.343 26.457 27.740 0.101 0.000 2.032 38 C HN 0.301 nan 8.230 nan 0.000 0.636 39 L N 1.737 122.815 121.223 -0.242 0.000 2.307 39 L HA 0.652 4.993 4.340 0.002 0.000 0.282 39 L C -0.775 175.822 176.870 -0.455 0.000 1.051 39 L CA -0.165 54.582 54.840 -0.156 0.000 0.804 39 L CB 1.276 43.260 42.059 -0.125 0.000 1.197 39 L HN 0.129 nan 8.230 nan 0.000 0.431 40 F N 1.293 121.181 119.950 -0.102 0.000 2.588 40 F HA 0.569 5.098 4.527 0.002 0.000 0.314 40 F C -0.054 175.694 175.800 -0.087 0.000 1.069 40 F CA -0.877 57.021 58.000 -0.171 0.000 0.931 40 F CB 1.694 40.472 39.000 -0.370 0.000 1.260 40 F HN 0.233 nan 8.300 nan 0.000 0.465 41 R N 1.692 122.235 120.500 0.071 0.000 2.387 41 R HA 0.725 5.066 4.340 0.002 0.000 0.314 41 R C -1.098 175.246 176.300 0.073 0.000 0.958 41 R CA -0.887 55.223 56.100 0.017 0.000 0.846 41 R CB 2.025 32.269 30.300 -0.094 0.000 1.147 41 R HN 0.554 nan 8.270 nan 0.000 0.447 42 V N -0.167 119.805 119.914 0.098 0.000 2.881 42 V HA 0.626 4.747 4.120 0.002 0.000 0.316 42 V C -0.500 175.666 176.094 0.119 0.000 1.070 42 V CA -1.016 61.409 62.300 0.208 0.000 0.976 42 V CB 1.348 33.306 31.823 0.226 0.000 1.038 42 V HN 0.410 nan 8.190 nan 0.000 0.446 43 F N 1.848 121.862 119.950 0.107 0.000 2.404 43 F HA 0.493 5.022 4.527 0.003 0.000 0.345 43 F C 0.870 176.721 175.800 0.086 0.000 1.110 43 F CA -0.584 57.471 58.000 0.091 0.000 1.130 43 F CB 1.085 40.150 39.000 0.108 0.000 1.129 43 F HN 0.481 nan 8.300 nan 0.000 0.500 44 N N 3.553 122.370 118.700 0.196 0.000 3.083 44 N HA 0.019 4.760 4.740 0.002 0.000 0.260 44 N C 0.466 176.111 175.510 0.224 0.000 1.163 44 N CA -0.111 53.044 53.050 0.176 0.000 1.060 44 N CB 0.061 38.632 38.487 0.139 0.000 1.345 44 N HN 0.520 nan 8.380 nan 0.000 0.515 45 N N -0.510 118.313 118.700 0.206 0.000 2.449 45 N HA -0.084 4.657 4.740 0.002 0.000 0.191 45 N C 0.959 176.560 175.510 0.152 0.000 1.161 45 N CA 0.232 53.400 53.050 0.197 0.000 0.863 45 N CB -0.237 38.344 38.487 0.157 0.000 0.980 45 N HN 0.250 nan 8.380 nan 0.000 0.458 46 T N -2.826 111.802 114.554 0.123 0.000 3.100 46 T HA 0.198 4.549 4.350 0.002 0.000 0.253 46 T C 1.454 176.184 174.700 0.049 0.000 1.118 46 T CA 0.032 62.177 62.100 0.075 0.000 1.058 46 T CB 0.015 68.913 68.868 0.050 0.000 0.953 46 T HN 0.146 nan 8.240 nan 0.000 0.515 47 R N -0.858 119.682 120.500 0.067 0.000 2.365 47 R HA 0.299 4.640 4.340 0.002 0.000 0.223 47 R C -0.679 175.480 176.300 -0.235 0.000 0.899 47 R CA -0.019 56.033 56.100 -0.081 0.000 1.059 47 R CB 0.461 30.684 30.300 -0.129 0.000 1.086 47 R HN 0.400 nan 8.270 nan 0.000 0.522 48 Y N -0.306 120.004 120.300 0.016 0.000 2.446 48 Y HA 0.097 4.648 4.550 0.001 0.000 0.345 48 Y C 1.573 177.480 175.900 0.012 0.000 0.984 48 Y CA -0.679 57.416 58.100 -0.009 0.000 1.058 48 Y CB 2.009 40.461 38.460 -0.014 0.000 1.220 48 Y HN -0.063 nan 8.280 nan 0.000 0.455 49 T N -2.402 112.244 114.554 0.154 0.000 2.942 49 T HA 0.012 4.363 4.350 0.002 0.000 0.265 49 T C 0.142 175.003 174.700 0.269 0.000 1.062 49 T CA 1.266 63.484 62.100 0.197 0.000 1.139 49 T CB -0.244 68.770 68.868 0.244 0.000 0.883 49 T HN 0.780 nan 8.240 nan 0.000 0.468 50 H N -1.224 117.938 119.070 0.152 0.000 3.003 50 H HA 0.474 5.031 4.556 0.002 0.000 0.327 50 H C -1.758 173.618 175.328 0.080 0.000 1.353 50 H CA -1.425 54.678 56.048 0.093 0.000 1.142 50 H CB 0.420 30.218 29.762 0.059 0.000 1.864 50 H HN 0.139 nan 8.280 nan 0.000 0.529 51 I N 1.559 122.200 120.570 0.118 0.000 2.395 51 I HA 0.088 4.259 4.170 0.002 0.000 0.289 51 I C -0.149 176.053 176.117 0.141 0.000 1.023 51 I CA 0.262 61.589 61.300 0.046 0.000 1.350 51 I CB 0.725 38.755 38.000 0.051 0.000 1.409 51 I HN 0.415 nan 8.210 nan 0.000 0.507 52 D N 8.702 129.150 120.400 0.080 0.000 2.440 52 D HA 0.299 4.940 4.640 0.002 0.000 0.252 52 D C -1.879 174.457 176.300 0.060 0.000 1.180 52 D CA -2.103 51.967 54.000 0.117 0.000 0.894 52 D CB 2.006 42.905 40.800 0.164 0.000 1.111 52 D HN 0.104 nan 8.370 nan 0.000 0.544 53 P HA -0.113 nan 4.420 nan 0.000 0.218 53 P C 0.861 178.184 177.300 0.038 0.000 1.146 53 P CA 0.959 64.084 63.100 0.041 0.000 0.820 53 P CB 0.336 32.058 31.700 0.037 0.000 0.778 54 A N -1.544 121.302 122.820 0.042 0.000 2.169 54 A HA 0.005 4.326 4.320 0.002 0.000 0.212 54 A C 0.959 178.565 177.584 0.037 0.000 1.153 54 A CA 0.708 52.768 52.037 0.038 0.000 0.756 54 A CB -0.432 18.592 19.000 0.040 0.000 0.813 54 A HN 0.209 nan 8.150 nan 0.000 0.471 55 K N -0.477 119.946 120.400 0.039 0.000 2.185 55 K HA 0.476 4.797 4.320 0.002 0.000 0.240 55 K C -0.517 176.096 176.600 0.023 0.000 0.983 55 K CA -0.888 55.419 56.287 0.034 0.000 0.873 55 K CB 0.774 33.299 32.500 0.042 0.000 1.118 55 K HN 0.041 nan 8.250 nan 0.000 0.441 56 Q N 2.111 121.925 119.800 0.024 0.000 2.337 56 Q HA 0.060 4.401 4.340 0.002 0.000 0.255 56 Q C -1.233 174.780 176.000 0.021 0.000 0.997 56 Q CA 0.396 56.209 55.803 0.017 0.000 0.925 56 Q CB 0.764 29.515 28.738 0.021 0.000 1.212 56 Q HN 0.361 nan 8.270 nan 0.000 0.436 57 Q N 3.728 123.516 119.800 -0.020 0.000 2.394 57 Q HA 0.203 4.544 4.340 0.002 0.000 0.259 57 Q C -0.620 175.343 176.000 -0.062 0.000 1.021 57 Q CA -0.360 55.409 55.803 -0.056 0.000 0.805 57 Q CB 1.329 29.896 28.738 -0.284 0.000 1.226 57 Q HN 0.657 nan 8.270 nan 0.000 0.476 58 D N 1.219 121.658 120.400 0.066 0.000 2.216 58 D HA -0.110 4.531 4.640 0.002 0.000 0.208 58 D C 0.110 176.434 176.300 0.039 0.000 0.960 58 D CA 0.813 54.839 54.000 0.042 0.000 0.861 58 D CB 0.512 41.347 40.800 0.058 0.000 0.985 58 D HN 0.527 nan 8.370 nan 0.000 0.493 59 E N 0.744 121.021 120.200 0.128 0.000 2.947 59 E HA 0.143 4.494 4.350 0.002 0.000 0.229 59 E C 0.606 177.281 176.600 0.125 0.000 1.158 59 E CA -0.162 56.307 56.400 0.115 0.000 1.441 59 E CB 0.608 30.390 29.700 0.137 0.000 1.414 59 E HN 0.133 nan 8.360 nan 0.000 0.432 60 L N 1.428 122.584 121.223 -0.112 0.000 2.209 60 L HA 0.042 4.383 4.340 0.002 0.000 0.207 60 L C 0.692 177.423 176.870 -0.231 0.000 1.094 60 L CA 1.456 56.143 54.840 -0.255 0.000 0.790 60 L CB 0.227 42.056 42.059 -0.383 0.000 0.932 60 L HN 0.366 nan 8.230 nan 0.000 0.447 61 T N -3.869 110.519 114.554 -0.276 0.000 2.916 61 T HA 0.731 5.082 4.350 0.002 0.000 0.292 61 T C -0.262 174.353 174.700 -0.142 0.000 1.064 61 T CA -0.680 61.215 62.100 -0.342 0.000 1.011 61 T CB 1.831 70.349 68.868 -0.583 0.000 1.152 61 T HN -0.029 nan 8.240 nan 0.000 0.510 62 S N 0.736 116.386 115.700 -0.085 0.000 2.549 62 S HA 0.592 5.063 4.470 0.002 0.000 0.280 62 S C -1.044 173.558 174.600 0.004 0.000 1.109 62 S CA -0.817 57.369 58.200 -0.023 0.000 0.905 62 S CB 1.211 64.419 63.200 0.013 0.000 1.081 62 S HN 0.691 nan 8.310 nan 0.000 0.477 63 L N 2.668 123.897 121.223 0.010 0.000 2.462 63 L HA 0.364 4.705 4.340 0.002 0.000 0.272 63 L C -0.395 176.522 176.870 0.077 0.000 1.166 63 L CA 0.477 55.337 54.840 0.034 0.000 0.880 63 L CB 0.149 42.217 42.059 0.015 0.000 1.142 63 L HN 0.435 nan 8.230 nan 0.000 0.473 64 V N 4.624 124.620 119.914 0.137 0.000 2.686 64 V HA 0.493 4.614 4.120 0.002 0.000 0.306 64 V C -0.369 175.876 176.094 0.251 0.000 1.065 64 V CA -0.756 61.652 62.300 0.181 0.000 0.894 64 V CB 2.156 34.116 31.823 0.228 0.000 1.004 64 V HN 0.821 nan 8.190 nan 0.000 0.424 65 Q N 5.289 125.204 119.800 0.191 0.000 2.323 65 Q HA 0.647 4.988 4.340 0.002 0.000 0.271 65 Q C -2.747 173.344 176.000 0.153 0.000 1.048 65 Q CA -1.513 54.415 55.803 0.209 0.000 0.792 65 Q CB 3.026 31.845 28.738 0.136 0.000 1.280 65 Q HN 0.583 nan 8.270 nan 0.000 0.441 66 P HA 0.192 nan 4.420 nan 0.000 0.278 66 P C -0.915 176.436 177.300 0.084 0.000 1.258 66 P CA -0.625 62.527 63.100 0.086 0.000 0.811 66 P CB 0.714 32.452 31.700 0.064 0.000 1.063 67 V N 2.247 122.195 119.914 0.057 0.000 2.617 67 V HA -0.064 4.057 4.120 0.002 0.000 0.304 67 V C 0.231 176.375 176.094 0.083 0.000 1.040 67 V CA 0.375 62.710 62.300 0.060 0.000 1.149 67 V CB -0.597 31.252 31.823 0.044 0.000 0.914 67 V HN 0.549 nan 8.190 nan 0.000 0.487 68 D N 5.372 125.820 120.400 0.081 0.000 2.554 68 D HA 0.173 4.814 4.640 0.002 0.000 0.251 68 D C 1.143 177.506 176.300 0.105 0.000 1.213 68 D CA 1.458 55.513 54.000 0.092 0.000 0.900 68 D CB 0.544 41.385 40.800 0.069 0.000 1.135 68 D HN 1.005 nan 8.370 nan 0.000 0.522 69 G N 2.536 111.426 108.800 0.150 0.000 2.179 69 G HA2 -0.238 3.723 3.960 0.002 0.000 0.220 69 G HA3 -0.238 3.723 3.960 0.002 0.000 0.220 69 G C 0.240 175.301 174.900 0.268 0.000 0.990 69 G CA -0.331 44.881 45.100 0.188 0.000 0.646 69 G HN 0.514 nan 8.290 nan 0.000 0.517 70 E N 1.604 121.919 120.200 0.191 0.000 2.214 70 E HA 0.453 4.804 4.350 0.002 0.000 0.274 70 E C -2.322 174.277 176.600 -0.001 0.000 0.977 70 E CA -1.812 54.656 56.400 0.113 0.000 0.827 70 E CB 2.194 31.914 29.700 0.033 0.000 1.130 70 E HN 0.189 nan 8.360 nan 0.000 0.394 71 P HA 0.080 nan 4.420 nan 0.000 0.282 71 P C -0.862 176.223 177.300 -0.359 0.000 1.249 71 P CA -0.288 62.421 63.100 -0.652 0.000 0.806 71 P CB 0.479 31.467 31.700 -1.187 0.000 0.984 72 F N 3.485 123.163 119.950 -0.453 0.000 2.444 72 F HA 0.196 4.724 4.527 0.001 0.000 0.360 72 F C -0.266 175.270 175.800 -0.440 0.000 1.106 72 F CA -0.282 57.419 58.000 -0.499 0.000 1.170 72 F CB 0.464 38.936 39.000 -0.880 0.000 1.113 72 F HN 0.008 nan 8.300 nan 0.000 0.521 73 V N 7.946 127.408 119.914 -0.753 0.000 2.461 73 V HA 0.223 4.344 4.120 0.002 0.000 0.275 73 V C -0.364 175.382 176.094 -0.580 0.000 1.047 73 V CA -0.652 61.305 62.300 -0.572 0.000 0.955 73 V CB 1.051 32.595 31.823 -0.465 0.000 0.988 73 V HN 0.648 nan 8.190 nan 0.000 0.471 74 L N 5.801 126.837 121.223 -0.311 0.000 2.316 74 L HA 0.545 4.887 4.340 0.002 0.000 0.280 74 L C -0.160 176.603 176.870 -0.179 0.000 1.006 74 L CA 0.085 54.887 54.840 -0.064 0.000 0.836 74 L CB 0.833 42.982 42.059 0.149 0.000 1.221 74 L HN 0.654 nan 8.230 nan 0.000 0.418 75 H N 4.291 123.349 119.070 -0.019 0.000 2.496 75 H HA 0.415 4.971 4.556 0.000 0.000 0.342 75 H C -2.319 173.018 175.328 0.014 0.000 1.170 75 H CA -1.960 54.078 56.048 -0.016 0.000 1.274 75 H CB 1.087 30.828 29.762 -0.035 0.000 1.538 75 H HN 0.423 nan 8.280 nan 0.000 0.542 76 P HA -0.037 nan 4.420 nan 0.000 0.265 76 P C 0.991 178.342 177.300 0.085 0.000 1.193 76 P CA 1.200 64.350 63.100 0.083 0.000 0.765 76 P CB 0.347 32.083 31.700 0.060 0.000 0.823 77 G N 1.180 110.025 108.800 0.074 0.000 2.225 77 G HA2 -0.199 3.762 3.960 0.002 0.000 0.254 77 G HA3 -0.199 3.762 3.960 0.002 0.000 0.254 77 G C 0.079 175.032 174.900 0.088 0.000 0.988 77 G CA -0.242 44.895 45.100 0.062 0.000 0.625 77 G HN 0.543 nan 8.290 nan 0.000 0.527 78 E N -0.282 119.993 120.200 0.125 0.000 2.313 78 E HA 0.586 4.937 4.350 0.002 0.000 0.272 78 E C -0.923 175.812 176.600 0.225 0.000 1.038 78 E CA -0.585 55.912 56.400 0.161 0.000 0.863 78 E CB 1.512 31.317 29.700 0.175 0.000 1.060 78 E HN 0.212 nan 8.360 nan 0.000 0.402 79 F N 2.272 122.246 119.950 0.040 0.000 2.467 79 F HA 0.379 4.907 4.527 0.001 0.000 0.336 79 F C -0.786 175.108 175.800 0.157 0.000 1.123 79 F CA -0.951 57.065 58.000 0.026 0.000 0.964 79 F CB 1.254 40.173 39.000 -0.136 0.000 1.136 79 F HN 0.151 nan 8.300 nan 0.000 0.447 80 V N 7.038 126.775 119.914 -0.295 0.000 2.925 80 V HA 0.628 4.749 4.120 0.002 0.000 0.311 80 V C -1.823 174.104 176.094 -0.279 0.000 1.104 80 V CA -0.848 61.389 62.300 -0.104 0.000 0.954 80 V CB 2.138 33.999 31.823 0.063 0.000 1.022 80 V HN 0.719 nan 8.190 nan 0.000 0.427 81 L N 5.603 126.757 121.223 -0.115 0.000 2.307 81 L HA 0.903 5.244 4.340 0.002 0.000 0.282 81 L C 0.782 177.566 176.870 -0.143 0.000 1.051 81 L CA 0.170 54.930 54.840 -0.133 0.000 0.804 81 L CB 1.271 43.295 42.059 -0.058 0.000 1.197 81 L HN 0.972 nan 8.230 nan 0.000 0.431 82 G N 1.349 110.028 108.800 -0.203 0.000 3.086 82 G HA2 0.785 4.746 3.960 0.002 0.000 0.282 82 G HA3 0.785 4.746 3.960 0.002 0.000 0.282 82 G C -1.378 173.375 174.900 -0.245 0.000 1.343 82 G CA -0.397 44.470 45.100 -0.389 0.000 0.895 82 G HN 0.543 nan 8.290 nan 0.000 0.557 83 S N -1.114 114.430 115.700 -0.260 0.000 2.607 83 S HA 0.641 5.112 4.470 0.002 0.000 0.273 83 S C -0.288 174.298 174.600 -0.023 0.000 1.148 83 S CA -0.595 57.557 58.200 -0.079 0.000 0.833 83 S CB 1.372 64.561 63.200 -0.019 0.000 1.130 83 S HN 1.193 nan 8.310 nan 0.000 0.470 84 T N -0.264 114.333 114.554 0.073 0.000 2.901 84 T HA 0.275 4.627 4.350 0.002 0.000 0.301 84 T C 1.162 175.918 174.700 0.094 0.000 1.012 84 T CA -0.636 61.515 62.100 0.084 0.000 1.135 84 T CB 0.218 69.193 68.868 0.178 0.000 0.936 84 T HN 0.621 nan 8.240 nan 0.000 0.539 85 L N 0.886 122.131 121.223 0.037 0.000 2.079 85 L HA -0.004 4.337 4.340 0.002 0.000 0.210 85 L C 0.856 177.650 176.870 -0.125 0.000 1.081 85 L CA 1.393 56.254 54.840 0.035 0.000 0.752 85 L CB -0.235 41.829 42.059 0.008 0.000 0.896 85 L HN 0.704 nan 8.230 nan 0.000 0.433 86 E N 0.750 120.780 120.200 -0.284 0.000 2.383 86 E HA 0.206 4.557 4.350 0.002 0.000 0.264 86 E C -0.549 175.473 176.600 -0.963 0.000 1.050 86 E CA 0.038 56.085 56.400 -0.588 0.000 0.896 86 E CB 0.990 30.251 29.700 -0.733 0.000 0.982 86 E HN 0.223 nan 8.360 nan 0.000 0.424 87 L N 3.696 124.404 121.223 -0.859 0.000 2.264 87 L HA 0.432 4.773 4.340 0.002 0.000 0.289 87 L C -1.273 175.259 176.870 -0.563 0.000 1.044 87 L CA -0.442 53.991 54.840 -0.679 0.000 0.807 87 L CB 0.214 42.065 42.059 -0.346 0.000 1.192 87 L HN 0.466 nan 8.230 nan 0.000 0.425 88 F N 2.028 121.978 119.950 0.000 0.000 2.450 88 F HA 0.484 5.012 4.527 0.002 0.000 0.332 88 F C 0.217 176.073 175.800 0.094 0.000 1.093 88 F CA -0.527 57.522 58.000 0.082 0.000 1.003 88 F CB 2.238 41.320 39.000 0.137 0.000 1.151 88 F HN 0.304 nan 8.300 nan 0.000 0.474 89 T N 4.063 118.777 114.554 0.267 0.000 3.008 89 T HA 0.463 4.815 4.350 0.002 0.000 0.328 89 T C -0.792 173.986 174.700 0.129 0.000 1.020 89 T CA -0.558 61.620 62.100 0.129 0.000 1.043 89 T CB 0.549 69.445 68.868 0.047 0.000 1.010 89 T HN 0.092 nan 8.240 nan 0.000 0.466 90 L N 5.372 126.677 121.223 0.135 0.000 2.307 90 L HA 0.557 4.898 4.340 0.002 0.000 0.282 90 L C -1.755 175.142 176.870 0.045 0.000 1.051 90 L CA -1.989 52.902 54.840 0.085 0.000 0.804 90 L CB 0.376 42.482 42.059 0.078 0.000 1.197 90 L HN 0.324 nan 8.230 nan 0.000 0.431 91 P HA 0.127 nan 4.420 nan 0.000 0.277 91 P C -0.447 176.859 177.300 0.010 0.000 1.276 91 P CA -0.344 62.764 63.100 0.013 0.000 0.788 91 P CB 0.566 32.270 31.700 0.007 0.000 1.114 92 D N -1.304 119.101 120.400 0.008 0.000 2.349 92 D HA -0.087 4.554 4.640 0.002 0.000 0.224 92 D C 0.718 177.022 176.300 0.006 0.000 1.029 92 D CA 0.421 54.426 54.000 0.009 0.000 0.879 92 D CB -0.908 39.897 40.800 0.008 0.000 0.906 92 D HN 0.281 nan 8.370 nan 0.000 0.528 93 N N 0.156 118.857 118.700 0.002 0.000 2.177 93 N HA 0.122 4.863 4.740 0.002 0.000 0.218 93 N C -0.623 174.883 175.510 -0.006 0.000 1.182 93 N CA -0.245 52.805 53.050 0.001 0.000 0.882 93 N CB 0.323 38.811 38.487 0.002 0.000 1.052 93 N HN 0.119 nan 8.380 nan 0.000 0.519 94 L N 0.561 121.775 121.223 -0.015 0.000 2.401 94 L HA 0.830 5.171 4.340 0.002 0.000 0.266 94 L C -0.389 176.439 176.870 -0.070 0.000 0.991 94 L CA -0.818 54.002 54.840 -0.035 0.000 0.818 94 L CB 2.180 44.219 42.059 -0.033 0.000 1.321 94 L HN 0.111 nan 8.230 nan 0.000 0.413 95 A N 0.923 123.678 122.820 -0.108 0.000 2.350 95 A HA 0.960 5.281 4.320 0.002 0.000 0.318 95 A C -0.244 177.179 177.584 -0.268 0.000 1.132 95 A CA -0.262 51.637 52.037 -0.230 0.000 0.811 95 A CB 1.523 20.354 19.000 -0.282 0.000 1.313 95 A HN 0.724 nan 8.150 nan 0.000 0.454 96 G N 0.291 108.849 108.800 -0.403 0.000 2.448 96 G HA2 0.605 4.567 3.960 0.002 0.000 0.324 96 G HA3 0.605 4.567 3.960 0.002 0.000 0.324 96 G C -0.894 173.782 174.900 -0.374 0.000 1.203 96 G CA -0.579 44.309 45.100 -0.353 0.000 0.954 96 G HN 0.552 nan 8.290 nan 0.000 0.480 97 R N 1.588 121.946 120.500 -0.237 0.000 2.476 97 R HA 0.303 4.644 4.340 0.002 0.000 0.305 97 R C -0.652 175.514 176.300 -0.223 0.000 0.965 97 R CA -0.687 55.322 56.100 -0.151 0.000 0.867 97 R CB 2.044 32.323 30.300 -0.034 0.000 1.176 97 R HN 0.430 nan 8.270 nan 0.000 0.447 98 L N 3.301 124.335 121.223 -0.314 0.000 2.397 98 L HA 0.228 4.569 4.340 0.002 0.000 0.271 98 L C 0.446 177.003 176.870 -0.522 0.000 1.148 98 L CA 0.334 54.897 54.840 -0.460 0.000 0.825 98 L CB 0.651 42.338 42.059 -0.621 0.000 1.117 98 L HN 0.369 nan 8.230 nan 0.000 0.456 99 E N 1.680 121.697 120.200 -0.305 0.000 2.369 99 E HA 0.396 4.747 4.350 0.002 0.000 0.270 99 E C -0.366 176.260 176.600 0.044 0.000 0.909 99 E CA -0.681 55.668 56.400 -0.084 0.000 0.775 99 E CB 1.989 31.676 29.700 -0.023 0.000 1.270 99 E HN 0.642 nan 8.360 nan 0.000 0.445 100 G N 0.962 109.872 108.800 0.184 0.000 2.606 100 G HA2 0.211 4.172 3.960 0.002 0.000 0.252 100 G HA3 0.211 4.172 3.960 0.002 0.000 0.252 100 G C -0.147 174.796 174.900 0.073 0.000 1.206 100 G CA -0.365 44.824 45.100 0.149 0.000 0.861 100 G HN 0.149 nan 8.290 nan 0.000 0.561 101 K N 0.740 121.176 120.400 0.060 0.000 2.172 101 K HA 0.191 4.512 4.320 0.002 0.000 0.276 101 K C 1.230 177.854 176.600 0.040 0.000 1.013 101 K CA -0.356 55.956 56.287 0.042 0.000 0.913 101 K CB 1.686 34.209 32.500 0.038 0.000 1.055 101 K HN 0.409 nan 8.250 nan 0.000 0.461 102 S N 1.201 116.920 115.700 0.032 0.000 2.402 102 S HA -0.177 4.294 4.470 0.002 0.000 0.233 102 S C 1.951 176.568 174.600 0.028 0.000 1.030 102 S CA 1.914 60.132 58.200 0.028 0.000 1.003 102 S CB -0.028 63.186 63.200 0.022 0.000 0.813 102 S HN 0.729 nan 8.310 nan 0.000 0.477 103 S N 0.624 116.342 115.700 0.030 0.000 2.356 103 S HA 0.016 4.487 4.470 0.002 0.000 0.223 103 S C 1.695 176.317 174.600 0.036 0.000 1.032 103 S CA 1.221 59.440 58.200 0.031 0.000 1.005 103 S CB -0.323 62.896 63.200 0.031 0.000 0.867 103 S HN 0.557 nan 8.310 nan 0.000 0.449 104 L N 0.641 121.889 121.223 0.042 0.000 2.375 104 L HA 0.239 4.580 4.340 0.002 0.000 0.215 104 L C 2.795 179.689 176.870 0.040 0.000 1.108 104 L CA 0.630 55.498 54.840 0.047 0.000 0.830 104 L CB -0.876 41.217 42.059 0.056 0.000 0.959 104 L HN 0.449 nan 8.230 nan 0.000 0.457 105 G N 0.540 109.363 108.800 0.038 0.000 2.442 105 G HA2 -0.223 3.738 3.960 0.002 0.000 0.219 105 G HA3 -0.223 3.738 3.960 0.002 0.000 0.219 105 G C 1.708 176.623 174.900 0.026 0.000 1.141 105 G CA 0.317 45.437 45.100 0.033 0.000 0.763 105 G HN 0.285 nan 8.290 nan 0.000 0.554 106 R N -0.190 120.326 120.500 0.026 0.000 2.307 106 R HA 0.198 4.539 4.340 0.002 0.000 0.199 106 R C 1.659 177.972 176.300 0.022 0.000 1.000 106 R CA 0.194 56.307 56.100 0.022 0.000 1.023 106 R CB -0.102 30.211 30.300 0.021 0.000 0.908 106 R HN 0.385 nan 8.270 nan 0.000 0.473 107 L N -0.930 120.309 121.223 0.026 0.000 2.640 107 L HA 0.286 4.627 4.340 0.002 0.000 0.230 107 L C 1.014 177.898 176.870 0.022 0.000 1.123 107 L CA 0.226 55.081 54.840 0.025 0.000 0.900 107 L CB 0.496 42.575 42.059 0.032 0.000 1.146 107 L HN 0.308 nan 8.230 nan 0.000 0.484 108 G N 1.134 109.947 108.800 0.021 0.000 2.141 108 G HA2 -0.257 3.704 3.960 0.002 0.000 0.231 108 G HA3 -0.257 3.704 3.960 0.002 0.000 0.231 108 G C -0.281 174.632 174.900 0.021 0.000 0.984 108 G CA -0.198 44.913 45.100 0.019 0.000 0.660 108 G HN 0.143 nan 8.290 nan 0.000 0.525 109 L N 0.928 122.166 121.223 0.026 0.000 2.276 109 L HA 0.808 5.149 4.340 0.002 0.000 0.286 109 L C 0.013 176.897 176.870 0.022 0.000 1.061 109 L CA -0.901 53.957 54.840 0.030 0.000 0.807 109 L CB 0.963 43.045 42.059 0.039 0.000 1.177 109 L HN 0.094 nan 8.230 nan 0.000 0.429 110 L N 4.166 125.398 121.223 0.016 0.000 2.317 110 L HA 0.514 4.855 4.340 0.002 0.000 0.281 110 L C 1.124 177.992 176.870 -0.003 0.000 1.024 110 L CA 0.109 54.938 54.840 -0.018 0.000 0.810 110 L CB 1.788 43.828 42.059 -0.032 0.000 1.240 110 L HN 0.775 nan 8.230 nan 0.000 0.427 111 T N -3.100 111.453 114.554 -0.003 0.000 3.003 111 T HA 0.146 4.497 4.350 0.002 0.000 0.261 111 T C 0.306 175.093 174.700 0.146 0.000 1.003 111 T CA 0.212 62.365 62.100 0.088 0.000 0.917 111 T CB -0.062 68.895 68.868 0.150 0.000 1.084 111 T HN 0.709 nan 8.240 nan 0.000 0.522 112 H N -0.724 118.369 119.070 0.038 0.000 2.927 112 H HA 0.509 5.067 4.556 0.002 0.000 0.213 112 H C 0.224 175.595 175.328 0.072 0.000 1.363 112 H CA -0.387 55.688 56.048 0.045 0.000 1.369 112 H CB -0.156 29.617 29.762 0.018 0.000 2.040 112 H HN 0.012 nan 8.280 nan 0.000 0.544 113 S N 1.754 117.441 115.700 -0.022 0.000 2.490 113 S HA -0.275 4.196 4.470 0.002 0.000 0.243 113 S C 1.558 176.159 174.600 0.002 0.000 1.052 113 S CA 4.192 62.379 58.200 -0.021 0.000 1.254 113 S CB -0.176 63.074 63.200 0.083 0.000 1.191 113 S HN 1.017 nan 8.310 nan 0.000 0.422 114 T N -2.772 111.810 114.554 0.047 0.000 12.550 114 T HA -0.100 4.251 4.350 0.002 0.000 0.392 114 T C -0.067 174.695 174.700 0.104 0.000 1.636 114 T CA 0.603 62.756 62.100 0.089 0.000 2.687 114 T CB -1.701 67.277 68.868 0.183 0.000 2.506 114 T HN 1.958 nan 8.240 nan 0.000 0.474 115 A N 0.648 123.550 122.820 0.136 0.000 2.104 115 A HA 0.686 5.007 4.320 0.002 0.000 0.294 115 A C 0.227 177.909 177.584 0.164 0.000 0.988 115 A CA 0.333 52.453 52.037 0.138 0.000 0.992 115 A CB 0.295 19.364 19.000 0.115 0.000 1.198 115 A HN 1.978 nan 8.150 nan 0.000 0.345 116 G N 0.500 109.408 108.800 0.179 0.000 4.110 116 G HA2 0.468 4.429 3.960 0.002 0.000 0.292 116 G HA3 0.468 4.429 3.960 0.002 0.000 0.292 116 G C -0.539 174.390 174.900 0.049 0.000 1.020 116 G CA -0.087 45.061 45.100 0.080 0.000 0.808 116 G HN 0.773 nan 8.290 nan 0.000 0.474 117 F N 2.263 122.172 119.950 -0.069 0.000 2.411 117 F HA 0.639 5.167 4.527 0.001 0.000 0.352 117 F C -0.681 175.048 175.800 -0.117 0.000 1.123 117 F CA -1.716 56.234 58.000 -0.085 0.000 1.044 117 F CB 1.101 40.076 39.000 -0.041 0.000 1.135 117 F HN -0.167 nan 8.300 nan 0.000 0.461 118 I N 5.504 125.668 120.570 -0.677 0.000 2.382 118 I HA 0.206 4.377 4.170 0.002 0.000 0.286 118 I C -0.304 175.495 176.117 -0.530 0.000 1.002 118 I CA -0.838 60.141 61.300 -0.535 0.000 1.135 118 I CB 0.875 38.536 38.000 -0.565 0.000 1.288 118 I HN 0.451 nan 8.210 nan 0.000 0.448 119 D N 8.299 128.540 120.400 -0.264 0.000 2.423 119 D HA 0.129 4.770 4.640 0.002 0.000 0.238 119 D C -2.075 174.189 176.300 -0.060 0.000 1.142 119 D CA -0.701 53.226 54.000 -0.121 0.000 0.884 119 D CB 0.478 41.300 40.800 0.037 0.000 1.199 119 D HN 0.271 nan 8.370 nan 0.000 0.438 120 P HA 0.107 nan 4.420 nan 0.000 0.268 120 P C 0.812 178.137 177.300 0.042 0.000 1.205 120 P CA 0.092 63.188 63.100 -0.006 0.000 0.771 120 P CB 0.818 32.514 31.700 -0.006 0.000 0.858 121 G N 1.711 110.543 108.800 0.053 0.000 2.213 121 G HA2 -0.270 3.691 3.960 0.002 0.000 0.236 121 G HA3 -0.270 3.691 3.960 0.002 0.000 0.236 121 G C -0.036 174.904 174.900 0.067 0.000 0.991 121 G CA -0.167 44.961 45.100 0.047 0.000 0.629 121 G HN 0.571 nan 8.290 nan 0.000 0.517 122 F N 2.223 122.160 119.950 -0.022 0.000 2.553 122 F HA 0.564 5.093 4.527 0.002 0.000 0.356 122 F C 0.480 176.290 175.800 0.017 0.000 1.142 122 F CA 0.764 58.759 58.000 -0.008 0.000 1.322 122 F CB 1.271 40.255 39.000 -0.027 0.000 1.126 122 F HN 0.234 nan 8.300 nan 0.000 0.599 123 S N 3.629 118.555 115.700 -1.290 0.000 2.668 123 S HA 0.746 5.217 4.470 0.002 0.000 0.277 123 S C -0.517 173.370 174.600 -1.187 0.000 1.170 123 S CA 0.212 57.886 58.200 -0.877 0.000 0.994 123 S CB 0.656 63.640 63.200 -0.361 0.000 1.051 123 S HN 1.514 nan 8.310 nan 0.000 0.484 124 G N 3.091 111.578 108.800 -0.523 0.000 2.356 124 G HA2 0.183 4.144 3.960 0.002 0.000 0.288 124 G HA3 0.183 4.144 3.960 0.002 0.000 0.288 124 G C -1.840 173.291 174.900 0.385 0.000 1.302 124 G CA -0.940 44.140 45.100 -0.034 0.000 0.887 124 G HN 0.724 nan 8.290 nan 0.000 0.521 125 H N -0.257 118.959 119.070 0.244 0.000 2.646 125 H HA 0.376 4.933 4.556 0.002 0.000 0.325 125 H C 0.220 175.718 175.328 0.284 0.000 1.075 125 H CA 0.096 56.273 56.048 0.214 0.000 1.421 125 H CB 1.447 31.252 29.762 0.071 0.000 1.461 125 H HN 0.245 nan 8.280 nan 0.000 0.525 126 I N 2.819 123.567 120.570 0.297 0.000 2.471 126 I HA -0.055 4.116 4.170 0.002 0.000 0.286 126 I C 0.852 177.007 176.117 0.064 0.000 1.079 126 I CA 0.107 61.459 61.300 0.086 0.000 1.398 126 I CB 0.827 38.794 38.000 -0.055 0.000 1.403 126 I HN 0.490 nan 8.210 nan 0.000 0.530 127 T N 7.838 122.409 114.554 0.028 0.000 2.870 127 T HA 0.337 4.688 4.350 0.002 0.000 0.300 127 T C -0.040 174.661 174.700 0.001 0.000 0.989 127 T CA -0.109 62.002 62.100 0.017 0.000 1.139 127 T CB 0.116 69.004 68.868 0.032 0.000 0.920 127 T HN 0.258 nan 8.240 nan 0.000 0.537 128 L N 3.376 124.587 121.223 -0.021 0.000 2.334 128 L HA 0.532 4.873 4.340 0.002 0.000 0.276 128 L C 0.095 176.939 176.870 -0.044 0.000 1.014 128 L CA -0.935 53.899 54.840 -0.009 0.000 0.815 128 L CB 1.573 43.617 42.059 -0.024 0.000 1.268 128 L HN 0.510 nan 8.230 nan 0.000 0.428 129 E N 3.337 123.530 120.200 -0.012 0.000 2.073 129 E HA 0.470 4.821 4.350 0.002 0.000 0.269 129 E C -1.102 175.414 176.600 -0.139 0.000 0.917 129 E CA -0.109 56.221 56.400 -0.116 0.000 0.757 129 E CB 1.302 31.069 29.700 0.112 0.000 1.111 129 E HN 0.347 nan 8.360 nan 0.000 0.410 130 L N 2.211 123.274 121.223 -0.267 0.000 2.289 130 L HA 0.530 4.871 4.340 0.002 0.000 0.285 130 L C 0.019 176.861 176.870 -0.047 0.000 1.049 130 L CA -0.223 54.551 54.840 -0.109 0.000 0.804 130 L CB 1.335 43.354 42.059 -0.067 0.000 1.195 130 L HN 0.404 nan 8.230 nan 0.000 0.428 131 S N 1.849 117.579 115.700 0.049 0.000 2.564 131 S HA 0.470 4.941 4.470 0.002 0.000 0.274 131 S C -1.266 173.377 174.600 0.072 0.000 1.124 131 S CA -0.732 57.534 58.200 0.110 0.000 0.869 131 S CB 1.932 65.236 63.200 0.174 0.000 1.105 131 S HN 0.574 nan 8.310 nan 0.000 0.472 132 N N 1.843 120.587 118.700 0.074 0.000 2.573 132 N HA 0.272 5.013 4.740 0.002 0.000 0.262 132 N C 0.032 175.568 175.510 0.044 0.000 1.029 132 N CA -0.555 52.524 53.050 0.049 0.000 0.882 132 N CB 1.258 39.771 38.487 0.045 0.000 1.204 132 N HN 0.422 nan 8.380 nan 0.000 0.519 133 V N 1.070 121.002 119.914 0.031 0.000 3.542 133 V HA 0.576 4.697 4.120 0.002 0.000 0.296 133 V C 1.065 177.170 176.094 0.019 0.000 1.364 133 V CA -0.025 62.290 62.300 0.024 0.000 1.118 133 V CB -0.603 31.230 31.823 0.016 0.000 0.972 133 V HN 0.532 nan 8.190 nan 0.000 0.430 134 A N 2.792 125.623 122.820 0.019 0.000 2.260 134 A HA 0.483 4.804 4.320 0.002 0.000 0.278 134 A C 1.047 178.641 177.584 0.017 0.000 1.269 134 A CA 0.248 52.294 52.037 0.016 0.000 0.824 134 A CB -0.052 18.956 19.000 0.014 0.000 1.238 134 A HN 0.663 nan 8.150 nan 0.000 0.507 135 N N -1.617 117.092 118.700 0.015 0.000 2.282 135 N HA 0.360 5.101 4.740 0.002 0.000 0.240 135 N C -1.029 174.493 175.510 0.018 0.000 1.182 135 N CA -0.041 53.020 53.050 0.017 0.000 0.874 135 N CB -0.175 38.321 38.487 0.014 0.000 1.126 135 N HN 0.301 nan 8.380 nan 0.000 0.516 136 L N -0.870 120.361 121.223 0.014 0.000 2.376 136 L HA 0.634 4.975 4.340 0.002 0.000 0.258 136 L C -2.617 174.243 176.870 -0.016 0.000 1.013 136 L CA -1.956 52.888 54.840 0.007 0.000 0.822 136 L CB 2.034 44.093 42.059 0.000 0.000 1.388 136 L HN -0.211 nan 8.230 nan 0.000 0.413 137 P HA 0.286 nan 4.420 nan 0.000 0.269 137 P C -1.034 176.172 177.300 -0.156 0.000 1.215 137 P CA 0.077 63.063 63.100 -0.190 0.000 0.780 137 P CB 0.456 31.941 31.700 -0.358 0.000 0.898 138 I N 1.212 121.678 120.570 -0.173 0.000 2.406 138 I HA 0.250 4.421 4.170 0.002 0.000 0.290 138 I C 0.446 176.459 176.117 -0.174 0.000 0.999 138 I CA -0.747 60.485 61.300 -0.113 0.000 1.124 138 I CB 1.820 39.791 38.000 -0.049 0.000 1.289 138 I HN 0.273 nan 8.210 nan 0.000 0.441 139 T N 5.252 119.696 114.554 -0.183 0.000 2.749 139 T HA 0.528 4.879 4.350 0.002 0.000 0.295 139 T C -0.350 174.099 174.700 -0.418 0.000 0.936 139 T CA -0.620 61.264 62.100 -0.360 0.000 1.060 139 T CB 0.582 69.188 68.868 -0.437 0.000 0.904 139 T HN 0.337 nan 8.240 nan 0.000 0.500 140 L N 4.080 125.070 121.223 -0.388 0.000 2.264 140 L HA 0.447 4.788 4.340 0.002 0.000 0.289 140 L C -0.697 175.981 176.870 -0.319 0.000 1.044 140 L CA -0.949 53.767 54.840 -0.206 0.000 0.807 140 L CB 0.797 42.860 42.059 0.007 0.000 1.192 140 L HN 0.740 nan 8.230 nan 0.000 0.425 141 W N 4.901 126.261 121.300 0.100 0.000 2.314 141 W HA 0.402 5.063 4.660 0.001 0.000 0.310 141 W C -2.088 174.500 176.519 0.115 0.000 1.075 141 W CA -2.088 55.314 57.345 0.095 0.000 1.253 141 W CB 0.554 30.050 29.460 0.059 0.000 1.238 141 W HN 0.256 nan 8.180 nan 0.000 0.440 142 P HA 0.074 nan 4.420 nan 0.000 0.265 142 P C 0.979 178.397 177.300 0.197 0.000 1.187 142 P CA 1.480 64.728 63.100 0.246 0.000 0.766 142 P CB 0.763 32.600 31.700 0.229 0.000 0.820 143 G N 1.646 110.525 108.800 0.132 0.000 2.213 143 G HA2 -0.242 3.719 3.960 0.002 0.000 0.236 143 G HA3 -0.242 3.719 3.960 0.002 0.000 0.236 143 G C 0.238 175.189 174.900 0.085 0.000 0.991 143 G CA 0.232 45.386 45.100 0.090 0.000 0.629 143 G HN 0.681 nan 8.290 nan 0.000 0.517 144 M N 0.559 120.237 119.600 0.130 0.000 2.240 144 M HA 0.619 5.100 4.480 0.002 0.000 0.333 144 M C 0.189 176.538 176.300 0.082 0.000 1.110 144 M CA -0.063 55.307 55.300 0.117 0.000 1.173 144 M CB 0.420 33.133 32.600 0.188 0.000 1.458 144 M HN 0.036 nan 8.290 nan 0.000 0.458 145 K N 2.012 122.448 120.400 0.061 0.000 2.416 145 K HA 0.120 4.441 4.320 0.002 0.000 0.283 145 K C 0.172 176.810 176.600 0.063 0.000 1.037 145 K CA -0.066 56.250 56.287 0.047 0.000 0.995 145 K CB 0.655 33.174 32.500 0.032 0.000 0.938 145 K HN 0.621 nan 8.250 nan 0.000 0.475 146 I N 1.361 121.966 120.570 0.058 0.000 4.323 146 I HA 0.229 4.400 4.170 0.002 0.000 0.328 146 I C 0.471 176.623 176.117 0.059 0.000 1.310 146 I CA 0.378 61.716 61.300 0.065 0.000 1.186 146 I CB 0.904 38.942 38.000 0.064 0.000 1.130 146 I HN 0.765 nan 8.210 nan 0.000 0.411 147 G N 0.319 109.145 108.800 0.043 0.000 2.341 147 G HA2 0.415 4.376 3.960 0.002 0.000 0.299 147 G HA3 0.415 4.376 3.960 0.002 0.000 0.299 147 G C -1.873 173.028 174.900 0.002 0.000 1.274 147 G CA -0.340 44.778 45.100 0.031 0.000 0.853 147 G HN 0.236 nan 8.290 nan 0.000 0.493 148 Q N -1.176 118.605 119.800 -0.032 0.000 2.416 148 Q HA 0.757 5.098 4.340 0.002 0.000 0.281 148 Q C -2.121 173.811 176.000 -0.114 0.000 1.067 148 Q CA -0.997 54.776 55.803 -0.051 0.000 0.809 148 Q CB 2.723 31.443 28.738 -0.029 0.000 1.418 148 Q HN 0.864 nan 8.270 nan 0.000 0.411 149 L N 1.486 122.629 121.223 -0.134 0.000 2.333 149 L HA 0.592 4.933 4.340 0.002 0.000 0.280 149 L C -1.408 175.367 176.870 -0.158 0.000 1.004 149 L CA -0.156 54.554 54.840 -0.216 0.000 0.820 149 L CB 1.742 43.574 42.059 -0.378 0.000 1.247 149 L HN 0.949 nan 8.230 nan 0.000 0.416 150 C N 5.321 124.530 119.300 -0.150 0.000 2.366 150 C HA 0.695 5.156 4.460 0.002 0.000 0.345 150 C C -0.019 174.899 174.990 -0.120 0.000 1.209 150 C CA -0.894 58.062 59.018 -0.103 0.000 2.050 150 C CB 1.174 28.871 27.740 -0.071 0.000 2.359 150 C HN 0.675 nan 8.230 nan 0.000 0.527 151 M N 3.200 122.750 119.600 -0.083 0.000 2.205 151 M HA 0.485 4.966 4.480 0.002 0.000 0.344 151 M C -0.841 175.429 176.300 -0.050 0.000 1.085 151 M CA -0.674 54.578 55.300 -0.080 0.000 1.001 151 M CB 0.859 33.424 32.600 -0.059 0.000 1.626 151 M HN 0.386 nan 8.290 nan 0.000 0.442 152 L N 2.999 124.191 121.223 -0.052 0.000 2.307 152 L HA 0.502 4.843 4.340 0.002 0.000 0.284 152 L C 0.423 177.284 176.870 -0.015 0.000 1.023 152 L CA -0.153 54.676 54.840 -0.018 0.000 0.810 152 L CB 1.312 43.376 42.059 0.009 0.000 1.231 152 L HN 0.602 nan 8.230 nan 0.000 0.423 153 R N 3.311 123.809 120.500 -0.003 0.000 2.390 153 R HA 0.472 4.813 4.340 0.002 0.000 0.291 153 R C -0.816 175.491 176.300 0.011 0.000 1.070 153 R CA -0.475 55.625 56.100 0.001 0.000 1.014 153 R CB 0.512 30.813 30.300 0.002 0.000 1.007 153 R HN 0.562 nan 8.270 nan 0.000 0.466 154 L N 3.061 124.291 121.223 0.012 0.000 2.399 154 L HA 0.179 4.520 4.340 0.002 0.000 0.266 154 L C 1.944 178.824 176.870 0.017 0.000 1.114 154 L CA -0.481 54.372 54.840 0.021 0.000 0.804 154 L CB 1.396 43.469 42.059 0.023 0.000 1.146 154 L HN 0.854 nan 8.230 nan 0.000 0.451 155 T N -2.438 112.128 114.554 0.020 0.000 2.897 155 T HA -0.076 4.276 4.350 0.002 0.000 0.271 155 T C 0.663 175.371 174.700 0.012 0.000 1.084 155 T CA 0.890 62.999 62.100 0.015 0.000 1.123 155 T CB -0.234 68.643 68.868 0.015 0.000 0.865 155 T HN 0.729 nan 8.240 nan 0.000 0.496 156 S N -0.437 115.271 115.700 0.014 0.000 2.597 156 S HA 0.519 4.991 4.470 0.002 0.000 0.274 156 S C -3.470 171.137 174.600 0.013 0.000 1.132 156 S CA -1.637 56.569 58.200 0.011 0.000 0.835 156 S CB 0.968 64.174 63.200 0.011 0.000 1.092 156 S HN 0.071 nan 8.310 nan 0.000 0.457 157 P HA 0.191 nan 4.420 nan 0.000 0.264 157 P C -0.240 177.069 177.300 0.014 0.000 1.179 157 P CA 0.154 63.260 63.100 0.010 0.000 0.763 157 P CB 0.226 31.931 31.700 0.008 0.000 0.806 158 S N 1.083 116.792 115.700 0.016 0.000 2.632 158 S HA 0.169 4.640 4.470 0.002 0.000 0.271 158 S C 0.464 175.074 174.600 0.017 0.000 1.260 158 S CA -0.464 57.748 58.200 0.020 0.000 1.010 158 S CB 0.530 63.746 63.200 0.026 0.000 0.965 158 S HN 0.409 nan 8.310 nan 0.000 0.534 159 E N 0.000 120.211 120.200 0.018 0.000 2.725 159 E HA 0.000 4.351 4.350 0.002 0.000 0.291 159 E CA 0.000 56.409 56.400 0.015 0.000 0.976 159 E CB 0.000 29.709 29.700 0.016 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440