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 3k8u_1_A DATA FIRST_RESID 5 DATA SEQUENCE HYKLVPQIDT RDCGPAVLAS VAKHYGSNYS IAYLRELSKT NKQGTTALGI DATA SEQUENCE VEAAKKLGFE TRSIKADMTL FDYNDLTYPF IVHVIKGKRL QHYYVVYGSQ DATA SEQUENCE NNQLIIGDPD PSVKVTRMSK ERFQSEWTGL AIFLAPQ 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 5 H HA 0.000 nan 4.556 nan 0.000 0.296 5 H C 0.000 174.960 175.328 -0.614 0.000 0.993 5 H CA 0.000 55.711 56.048 -0.561 0.000 1.023 5 H CB 0.000 29.228 29.762 -0.890 0.000 1.292 6 Y N 3.196 123.377 120.300 -0.199 0.000 2.454 6 Y HA 0.381 4.930 4.550 -0.002 0.000 0.345 6 Y C 0.377 176.034 175.900 -0.405 0.000 0.970 6 Y CA -0.550 57.220 58.100 -0.550 0.000 1.204 6 Y CB 1.055 38.840 38.460 -1.125 0.000 1.122 6 Y HN -0.284 nan 8.280 nan 0.000 0.514 7 K N 4.147 124.519 120.400 -0.047 0.000 2.297 7 K HA 0.444 4.763 4.320 -0.001 0.000 0.286 7 K C -1.169 175.521 176.600 0.151 0.000 1.053 7 K CA -0.579 55.736 56.287 0.047 0.000 0.940 7 K CB 1.076 33.630 32.500 0.090 0.000 1.019 7 K HN 0.458 nan 8.250 nan 0.000 0.475 8 L N 3.193 124.483 121.223 0.111 0.000 2.438 8 L HA 0.317 4.656 4.340 -0.001 0.000 0.270 8 L C -1.401 175.526 176.870 0.096 0.000 0.972 8 L CA -0.679 54.253 54.840 0.153 0.000 0.831 8 L CB 2.044 44.200 42.059 0.161 0.000 1.273 8 L HN 0.317 nan 8.230 nan 0.000 0.405 9 V N 7.371 127.343 119.914 0.097 0.000 2.334 9 V HA 0.459 4.579 4.120 -0.001 0.000 0.267 9 V C -1.902 174.235 176.094 0.072 0.000 1.040 9 V CA -1.208 61.139 62.300 0.077 0.000 0.866 9 V CB 0.853 32.726 31.823 0.083 0.000 1.019 9 V HN 0.692 nan 8.190 nan 0.000 0.468 10 P HA 0.219 nan 4.420 nan 0.000 0.276 10 P C -0.850 176.488 177.300 0.063 0.000 1.244 10 P CA -0.511 62.628 63.100 0.065 0.000 0.801 10 P CB 0.914 32.648 31.700 0.057 0.000 1.006 11 Q N 0.940 120.782 119.800 0.070 0.000 2.212 11 Q HA 0.442 4.782 4.340 -0.001 0.000 0.238 11 Q C -0.088 175.951 176.000 0.064 0.000 0.955 11 Q CA -0.605 55.238 55.803 0.067 0.000 0.906 11 Q CB 1.416 30.199 28.738 0.076 0.000 1.215 11 Q HN 0.366 nan 8.270 nan 0.000 0.478 12 I N -1.062 119.543 120.570 0.058 0.000 3.650 12 I HA 0.117 4.286 4.170 -0.001 0.000 0.261 12 I C -0.094 176.054 176.117 0.052 0.000 1.154 12 I CA -0.406 60.925 61.300 0.051 0.000 1.418 12 I CB 0.446 38.472 38.000 0.043 0.000 1.539 12 I HN 0.608 nan 8.210 nan 0.000 0.449 13 D N 2.165 122.595 120.400 0.050 0.000 2.382 13 D HA 0.039 4.678 4.640 -0.001 0.000 0.245 13 D C 1.301 177.637 176.300 0.060 0.000 1.120 13 D CA 0.384 54.414 54.000 0.049 0.000 0.890 13 D CB 1.611 42.437 40.800 0.043 0.000 1.201 13 D HN 0.284 nan 8.370 nan 0.000 0.433 14 T N 0.034 114.624 114.554 0.060 0.000 2.929 14 T HA -0.221 4.129 4.350 -0.001 0.000 0.271 14 T C 1.427 176.177 174.700 0.083 0.000 1.085 14 T CA 0.809 62.954 62.100 0.076 0.000 1.125 14 T CB -0.060 68.846 68.868 0.064 0.000 0.874 14 T HN 0.542 nan 8.240 nan 0.000 0.494 15 R N 0.773 121.312 120.500 0.065 0.000 2.310 15 R HA 0.152 4.492 4.340 -0.001 0.000 0.202 15 R C 0.448 176.783 176.300 0.059 0.000 0.933 15 R CA 0.533 56.670 56.100 0.062 0.000 1.054 15 R CB -0.107 30.220 30.300 0.045 0.000 0.985 15 R HN 0.195 nan 8.270 nan 0.000 0.489 16 D N 0.532 120.966 120.400 0.058 0.000 2.370 16 D HA 0.014 4.654 4.640 -0.001 0.000 0.230 16 D C 0.891 177.215 176.300 0.039 0.000 1.143 16 D CA -0.058 53.968 54.000 0.045 0.000 0.834 16 D CB 0.233 41.059 40.800 0.045 0.000 0.944 16 D HN 0.226 nan 8.370 nan 0.000 0.504 17 C N 0.067 119.396 119.300 0.048 0.000 2.425 17 C HA -0.035 4.425 4.460 -0.001 0.000 0.277 17 C C 2.742 177.736 174.990 0.006 0.000 1.280 17 C CA 1.430 60.452 59.018 0.008 0.000 1.744 17 C CB -0.929 26.758 27.740 -0.088 0.000 1.989 17 C HN 0.468 nan 8.230 nan 0.000 0.491 18 G N 0.942 109.744 108.800 0.003 0.000 2.453 18 G HA2 -0.133 3.827 3.960 -0.001 0.000 0.215 18 G HA3 -0.133 3.827 3.960 -0.001 0.000 0.215 18 G C -0.392 174.426 174.900 -0.136 0.000 1.201 18 G CA 1.129 46.126 45.100 -0.171 0.000 0.784 18 G HN 0.409 nan 8.290 nan 0.000 0.545 19 P HA -0.053 nan 4.420 nan 0.000 0.216 19 P C 2.194 179.490 177.300 -0.007 0.000 1.150 19 P CA 1.980 65.059 63.100 -0.036 0.000 0.837 19 P CB -0.114 31.584 31.700 -0.004 0.000 0.786 20 A N -0.329 122.492 122.820 0.002 0.000 1.877 20 A HA -0.175 4.145 4.320 -0.001 0.000 0.216 20 A C 2.290 179.883 177.584 0.014 0.000 1.186 20 A CA 2.376 54.428 52.037 0.025 0.000 0.620 20 A CB -1.923 17.099 19.000 0.036 0.000 0.822 20 A HN 0.175 nan 8.150 nan 0.000 0.443 21 V N -2.030 117.870 119.914 -0.024 0.000 2.427 21 V HA -0.171 3.948 4.120 -0.001 0.000 0.248 21 V C 2.291 178.350 176.094 -0.059 0.000 1.051 21 V CA 1.957 64.233 62.300 -0.041 0.000 1.048 21 V CB -1.043 30.742 31.823 -0.063 0.000 0.666 21 V HN 0.349 nan 8.190 nan 0.000 0.456 22 L N 1.739 122.913 121.223 -0.081 0.000 2.056 22 L HA 0.130 4.470 4.340 -0.001 0.000 0.207 22 L C 2.648 179.519 176.870 0.003 0.000 1.078 22 L CA 2.292 57.083 54.840 -0.082 0.000 0.749 22 L CB -1.241 40.755 42.059 -0.105 0.000 0.901 22 L HN 0.317 nan 8.230 nan 0.000 0.433 23 A N -1.464 121.391 122.820 0.058 0.000 1.933 23 A HA -0.176 4.143 4.320 -0.001 0.000 0.218 23 A C 2.364 180.026 177.584 0.130 0.000 1.175 23 A CA 1.920 54.042 52.037 0.141 0.000 0.628 23 A CB -0.889 18.194 19.000 0.139 0.000 0.814 23 A HN 0.542 nan 8.150 nan 0.000 0.444 24 S N -0.389 115.365 115.700 0.090 0.000 2.348 24 S HA -0.139 4.331 4.470 -0.001 0.000 0.221 24 S C 1.908 176.578 174.600 0.116 0.000 1.033 24 S CA 1.515 59.781 58.200 0.109 0.000 1.010 24 S CB -0.548 62.712 63.200 0.100 0.000 0.891 24 S HN 0.349 nan 8.310 nan 0.000 0.442 25 V N 2.117 122.062 119.914 0.052 0.000 2.343 25 V HA -0.185 3.935 4.120 -0.001 0.000 0.247 25 V C 2.668 178.848 176.094 0.144 0.000 1.051 25 V CA 1.647 63.972 62.300 0.040 0.000 1.036 25 V CB -1.260 30.541 31.823 -0.036 0.000 0.654 25 V HN 0.539 nan 8.190 nan 0.000 0.451 26 A N -0.304 122.598 122.820 0.137 0.000 1.940 26 A HA -0.295 4.024 4.320 -0.001 0.000 0.219 26 A C 2.334 180.138 177.584 0.367 0.000 1.176 26 A CA 2.285 54.526 52.037 0.340 0.000 0.631 26 A CB -0.512 18.758 19.000 0.450 0.000 0.814 26 A HN 0.530 nan 8.150 nan 0.000 0.446 27 K N -1.134 119.407 120.400 0.236 0.000 2.147 27 K HA -0.213 4.106 4.320 -0.001 0.000 0.205 27 K C 2.054 178.737 176.600 0.138 0.000 1.049 27 K CA 1.351 57.736 56.287 0.163 0.000 0.936 27 K CB -0.323 32.252 32.500 0.125 0.000 0.722 27 K HN 0.761 nan 8.250 nan 0.000 0.446 28 H N -0.674 118.413 119.070 0.028 0.000 2.387 28 H HA -0.152 4.404 4.556 -0.000 0.000 0.299 28 H C 0.513 175.765 175.328 -0.127 0.000 1.090 28 H CA 1.510 57.497 56.048 -0.101 0.000 1.332 28 H CB 0.160 29.771 29.762 -0.252 0.000 1.386 28 H HN 0.239 nan 8.280 nan 0.000 0.516 29 Y N 0.068 120.476 120.300 0.180 0.000 2.470 29 Y HA 0.216 4.766 4.550 -0.000 0.000 0.302 29 Y C 1.857 177.827 175.900 0.117 0.000 1.194 29 Y CA 0.482 58.679 58.100 0.162 0.000 1.271 29 Y CB 0.122 38.829 38.460 0.412 0.000 1.092 29 Y HN 0.472 nan 8.280 nan 0.000 0.513 30 G N -0.651 108.243 108.800 0.156 0.000 2.176 30 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.253 30 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.253 30 G C 0.255 175.202 174.900 0.079 0.000 0.979 30 G CA 0.291 45.447 45.100 0.092 0.000 0.641 30 G HN 0.277 nan 8.290 nan 0.000 0.530 31 S N 0.470 116.259 115.700 0.150 0.000 2.462 31 S HA 0.627 5.096 4.470 -0.001 0.000 0.294 31 S C -0.254 174.295 174.600 -0.085 0.000 1.144 31 S CA -0.542 57.667 58.200 0.016 0.000 1.088 31 S CB 1.324 64.650 63.200 0.211 0.000 1.009 31 S HN 0.382 nan 8.310 nan 0.000 0.484 32 N N 2.076 120.588 118.700 -0.313 0.000 2.476 32 N HA 0.468 5.207 4.740 -0.001 0.000 0.257 32 N C -1.713 173.559 175.510 -0.397 0.000 0.970 32 N CA -0.302 52.616 53.050 -0.219 0.000 0.938 32 N CB 0.688 39.104 38.487 -0.118 0.000 1.144 32 N HN 0.453 nan 8.380 nan 0.000 0.500 33 Y N -0.216 120.149 120.300 0.108 0.000 2.409 33 Y HA 0.402 4.951 4.550 -0.002 0.000 0.343 33 Y C 0.685 176.662 175.900 0.128 0.000 0.973 33 Y CA -1.148 57.030 58.100 0.130 0.000 1.064 33 Y CB 1.412 40.020 38.460 0.248 0.000 1.207 33 Y HN 0.407 nan 8.280 nan 0.000 0.452 34 S N 1.886 117.749 115.700 0.272 0.000 2.593 34 S HA 0.247 4.716 4.470 -0.001 0.000 0.269 34 S C 1.053 175.783 174.600 0.216 0.000 1.334 34 S CA -0.529 57.788 58.200 0.194 0.000 1.015 34 S CB 0.558 63.847 63.200 0.148 0.000 0.912 34 S HN 0.724 nan 8.310 nan 0.000 0.541 35 I N 1.519 122.174 120.570 0.143 0.000 2.226 35 I HA -0.177 3.992 4.170 -0.001 0.000 0.245 35 I C 2.834 179.015 176.117 0.106 0.000 1.100 35 I CA 1.513 62.879 61.300 0.110 0.000 1.374 35 I CB -0.895 37.153 38.000 0.078 0.000 1.057 35 I HN 0.891 nan 8.210 nan 0.000 0.413 36 A N 0.150 123.040 122.820 0.116 0.000 1.940 36 A HA -0.294 4.025 4.320 -0.001 0.000 0.219 36 A C 2.272 179.940 177.584 0.140 0.000 1.176 36 A CA 1.668 53.769 52.037 0.107 0.000 0.631 36 A CB -0.964 18.097 19.000 0.102 0.000 0.814 36 A HN 0.529 nan 8.150 nan 0.000 0.446 37 Y N 0.415 120.747 120.300 0.054 0.000 2.163 37 Y HA -0.075 4.474 4.550 -0.001 0.000 0.288 37 Y C 1.921 177.835 175.900 0.023 0.000 1.136 37 Y CA 1.707 59.838 58.100 0.052 0.000 1.147 37 Y CB -0.293 38.226 38.460 0.097 0.000 0.987 37 Y HN 0.196 nan 8.280 nan 0.000 0.509 38 L N -0.034 121.195 121.223 0.010 0.000 2.201 38 L HA -0.158 4.182 4.340 -0.001 0.000 0.212 38 L C 2.687 179.487 176.870 -0.116 0.000 1.105 38 L CA 1.290 56.056 54.840 -0.122 0.000 0.775 38 L CB -0.545 41.511 42.059 -0.005 0.000 0.913 38 L HN 0.168 nan 8.230 nan 0.000 0.440 39 R N 0.562 121.032 120.500 -0.049 0.000 2.081 39 R HA -0.235 4.104 4.340 -0.001 0.000 0.235 39 R C 2.222 178.481 176.300 -0.068 0.000 1.131 39 R CA 1.857 57.933 56.100 -0.040 0.000 0.960 39 R CB 0.020 30.320 30.300 -0.000 0.000 0.856 39 R HN 0.214 nan 8.270 nan 0.000 0.436 40 E N 0.476 120.623 120.200 -0.089 0.000 2.072 40 E HA -0.142 4.208 4.350 -0.001 0.000 0.190 40 E C 1.820 178.327 176.600 -0.155 0.000 0.982 40 E CA 1.052 57.392 56.400 -0.100 0.000 0.803 40 E CB -0.255 29.397 29.700 -0.080 0.000 0.755 40 E HN 0.260 nan 8.360 nan 0.000 0.453 41 L N 0.684 121.748 121.223 -0.265 0.000 2.131 41 L HA -0.074 4.266 4.340 -0.001 0.000 0.210 41 L C 2.222 178.989 176.870 -0.172 0.000 1.092 41 L CA 1.896 56.572 54.840 -0.273 0.000 0.759 41 L CB -0.566 41.233 42.059 -0.433 0.000 0.903 41 L HN 0.267 nan 8.230 nan 0.000 0.435 42 S N -2.100 113.512 115.700 -0.147 0.000 2.575 42 S HA 0.051 4.521 4.470 -0.001 0.000 0.215 42 S C 0.833 175.385 174.600 -0.080 0.000 0.966 42 S CA -0.311 57.822 58.200 -0.111 0.000 0.911 42 S CB -0.292 62.839 63.200 -0.115 0.000 0.780 42 S HN 0.370 nan 8.310 nan 0.000 0.514 43 K N 0.995 121.352 120.400 -0.073 0.000 3.069 43 K HA -0.118 4.201 4.320 -0.001 0.000 0.267 43 K C -0.737 175.843 176.600 -0.034 0.000 1.082 43 K CA 0.829 57.087 56.287 -0.048 0.000 0.782 43 K CB -2.615 29.861 32.500 -0.041 0.000 1.230 43 K HN 0.484 nan 8.250 nan 0.000 0.488 44 T N 1.874 116.407 114.554 -0.035 0.000 2.853 44 T HA 0.116 4.465 4.350 -0.001 0.000 0.298 44 T C 0.593 175.290 174.700 -0.005 0.000 0.978 44 T CA -0.066 62.023 62.100 -0.017 0.000 1.152 44 T CB 0.456 69.314 68.868 -0.016 0.000 0.914 44 T HN 0.432 nan 8.240 nan 0.000 0.539 45 N N 2.071 120.774 118.700 0.005 0.000 2.989 45 N HA 0.328 5.068 4.740 -0.001 0.000 0.338 45 N C 1.032 176.552 175.510 0.018 0.000 1.369 45 N CA -1.096 51.959 53.050 0.009 0.000 0.794 45 N CB 0.510 39.001 38.487 0.007 0.000 1.359 45 N HN 0.362 nan 8.380 nan 0.000 0.609 46 K N -0.569 119.842 120.400 0.018 0.000 2.074 46 K HA -0.177 4.142 4.320 -0.001 0.000 0.209 46 K C 1.345 177.962 176.600 0.028 0.000 1.048 46 K CA 1.614 57.915 56.287 0.022 0.000 0.926 46 K CB -0.151 32.360 32.500 0.019 0.000 0.713 46 K HN 0.568 nan 8.250 nan 0.000 0.444 47 Q N -0.460 119.356 119.800 0.027 0.000 2.369 47 Q HA 0.060 4.399 4.340 -0.001 0.000 0.206 47 Q C 0.809 176.836 176.000 0.046 0.000 0.963 47 Q CA 0.523 56.345 55.803 0.033 0.000 0.894 47 Q CB 0.418 29.172 28.738 0.027 0.000 0.965 47 Q HN 0.563 nan 8.270 nan 0.000 0.475 48 G N -0.135 108.692 108.800 0.044 0.000 2.337 48 G HA2 -0.146 3.814 3.960 -0.001 0.000 0.197 48 G HA3 -0.146 3.814 3.960 -0.001 0.000 0.197 48 G C -0.857 174.072 174.900 0.049 0.000 1.238 48 G CA -0.584 44.552 45.100 0.060 0.000 1.119 48 G HN 0.059 nan 8.290 nan 0.000 0.514 49 T N 1.101 115.700 114.554 0.075 0.000 2.829 49 T HA 0.694 5.044 4.350 -0.001 0.000 0.280 49 T C 0.639 175.381 174.700 0.069 0.000 0.999 49 T CA 0.359 62.478 62.100 0.031 0.000 0.983 49 T CB 1.440 70.283 68.868 -0.042 0.000 0.968 49 T HN 1.321 nan 8.240 nan 0.000 0.446 50 T N -0.340 114.222 114.554 0.013 0.000 2.847 50 T HA 0.588 4.937 4.350 -0.001 0.000 0.279 50 T C 1.714 176.404 174.700 -0.017 0.000 0.984 50 T CA -0.395 61.715 62.100 0.016 0.000 0.988 50 T CB 0.971 69.837 68.868 -0.005 0.000 1.040 50 T HN 0.551 nan 8.240 nan 0.000 0.528 51 A N 0.809 123.628 122.820 -0.001 0.000 1.933 51 A HA 0.030 4.349 4.320 -0.001 0.000 0.218 51 A C 2.256 179.810 177.584 -0.050 0.000 1.175 51 A CA 0.794 52.816 52.037 -0.025 0.000 0.628 51 A CB -0.904 18.113 19.000 0.028 0.000 0.814 51 A HN 0.742 nan 8.150 nan 0.000 0.444 52 L N -0.327 120.877 121.223 -0.031 0.000 2.046 52 L HA -0.122 4.218 4.340 -0.001 0.000 0.208 52 L C 2.565 179.406 176.870 -0.048 0.000 1.077 52 L CA 2.164 56.986 54.840 -0.029 0.000 0.747 52 L CB -1.732 40.316 42.059 -0.019 0.000 0.896 52 L HN 0.441 nan 8.230 nan 0.000 0.432 53 G N -0.285 108.479 108.800 -0.060 0.000 2.418 53 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.217 53 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.217 53 G C 1.710 176.546 174.900 -0.106 0.000 1.158 53 G CA 0.758 45.813 45.100 -0.075 0.000 0.771 53 G HN 0.377 nan 8.290 nan 0.000 0.545 54 I N 0.293 120.774 120.570 -0.148 0.000 2.179 54 I HA -0.161 4.008 4.170 -0.001 0.000 0.242 54 I C 2.789 178.833 176.117 -0.120 0.000 1.088 54 I CA 0.562 61.751 61.300 -0.185 0.000 1.357 54 I CB -0.283 37.535 38.000 -0.305 0.000 1.051 54 I HN 0.029 nan 8.210 nan 0.000 0.409 55 V N 0.801 120.664 119.914 -0.085 0.000 2.295 55 V HA -0.280 3.839 4.120 -0.001 0.000 0.246 55 V C 2.358 178.434 176.094 -0.030 0.000 1.049 55 V CA 1.936 64.212 62.300 -0.041 0.000 1.024 55 V CB -0.675 31.138 31.823 -0.017 0.000 0.648 55 V HN 0.437 nan 8.190 nan 0.000 0.447 56 E N 0.223 120.399 120.200 -0.040 0.000 2.077 56 E HA -0.213 4.136 4.350 -0.001 0.000 0.193 56 E C 2.333 178.905 176.600 -0.047 0.000 0.989 56 E CA 1.358 57.736 56.400 -0.037 0.000 0.800 56 E CB -0.348 29.326 29.700 -0.043 0.000 0.746 56 E HN 0.607 nan 8.360 nan 0.000 0.452 57 A N 1.558 124.334 122.820 -0.074 0.000 1.877 57 A HA -0.114 4.205 4.320 -0.001 0.000 0.216 57 A C 2.423 179.972 177.584 -0.057 0.000 1.186 57 A CA 1.696 53.674 52.037 -0.100 0.000 0.620 57 A CB -0.697 18.221 19.000 -0.135 0.000 0.822 57 A HN 0.294 nan 8.150 nan 0.000 0.443 58 A N -0.193 122.609 122.820 -0.030 0.000 1.908 58 A HA -0.196 4.124 4.320 -0.001 0.000 0.218 58 A C 2.113 179.794 177.584 0.162 0.000 1.181 58 A CA 1.912 53.982 52.037 0.055 0.000 0.627 58 A CB -0.447 18.546 19.000 -0.012 0.000 0.818 58 A HN 0.557 nan 8.150 nan 0.000 0.445 59 K N -0.302 120.145 120.400 0.078 0.000 2.097 59 K HA -0.100 4.219 4.320 -0.001 0.000 0.205 59 K C 1.923 178.549 176.600 0.042 0.000 1.050 59 K CA 1.485 57.813 56.287 0.068 0.000 0.938 59 K CB -0.138 32.381 32.500 0.033 0.000 0.718 59 K HN 0.435 nan 8.250 nan 0.000 0.442 60 K N 0.683 121.091 120.400 0.014 0.000 2.283 60 K HA -0.026 4.294 4.320 -0.001 0.000 0.202 60 K C 1.663 178.265 176.600 0.003 0.000 1.048 60 K CA 0.718 57.001 56.287 -0.007 0.000 0.948 60 K CB 0.073 32.545 32.500 -0.046 0.000 0.742 60 K HN 0.112 nan 8.250 nan 0.000 0.458 61 L N -0.192 121.051 121.223 0.034 0.000 2.599 61 L HA 0.093 4.432 4.340 -0.001 0.000 0.230 61 L C 0.912 177.774 176.870 -0.014 0.000 1.141 61 L CA 0.296 55.163 54.840 0.045 0.000 0.877 61 L CB -0.049 42.105 42.059 0.159 0.000 1.009 61 L HN 0.407 nan 8.230 nan 0.000 0.447 62 G N -0.184 108.600 108.800 -0.026 0.000 2.132 62 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.228 62 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.228 62 G C -0.136 174.610 174.900 -0.256 0.000 1.000 62 G CA -0.505 44.512 45.100 -0.139 0.000 0.693 62 G HN 0.151 nan 8.290 nan 0.000 0.515 63 F N 0.566 120.514 119.950 -0.004 0.000 2.422 63 F HA 0.560 5.087 4.527 -0.000 0.000 0.333 63 F C 0.693 176.486 175.800 -0.012 0.000 1.095 63 F CA -0.923 57.068 58.000 -0.015 0.000 1.038 63 F CB 1.498 40.499 39.000 0.002 0.000 1.156 63 F HN 0.130 nan 8.300 nan 0.000 0.483 64 E N 1.807 122.112 120.200 0.176 0.000 2.259 64 E HA 0.323 4.673 4.350 -0.001 0.000 0.281 64 E C -0.706 175.974 176.600 0.133 0.000 1.037 64 E CA -0.311 56.153 56.400 0.106 0.000 0.854 64 E CB 0.801 30.539 29.700 0.063 0.000 1.051 64 E HN 0.709 nan 8.360 nan 0.000 0.409 65 T N 2.138 116.754 114.554 0.102 0.000 2.924 65 T HA 0.692 5.042 4.350 -0.001 0.000 0.291 65 T C -0.607 174.144 174.700 0.085 0.000 1.045 65 T CA -1.126 61.035 62.100 0.101 0.000 1.015 65 T CB 1.448 70.362 68.868 0.077 0.000 1.103 65 T HN 0.630 nan 8.240 nan 0.000 0.496 66 R N 0.302 120.870 120.500 0.114 0.000 2.566 66 R HA 0.668 5.008 4.340 -0.001 0.000 0.271 66 R C -1.739 174.650 176.300 0.148 0.000 1.071 66 R CA -0.804 55.355 56.100 0.099 0.000 0.915 66 R CB 1.540 31.877 30.300 0.062 0.000 1.228 66 R HN 0.533 nan 8.270 nan 0.000 0.449 67 S N 3.788 119.552 115.700 0.107 0.000 2.478 67 S HA 0.621 5.090 4.470 -0.001 0.000 0.312 67 S C -0.115 174.547 174.600 0.103 0.000 1.094 67 S CA -0.775 57.499 58.200 0.123 0.000 1.081 67 S CB 0.859 64.108 63.200 0.082 0.000 1.007 67 S HN 0.580 nan 8.310 nan 0.000 0.475 68 I N -0.564 120.091 120.570 0.142 0.000 2.934 68 I HA 0.705 4.875 4.170 -0.001 0.000 0.306 68 I C -1.130 175.035 176.117 0.080 0.000 1.110 68 I CA -1.109 60.242 61.300 0.085 0.000 1.019 68 I CB 1.618 39.656 38.000 0.063 0.000 1.227 68 I HN 0.094 nan 8.210 nan 0.000 0.434 69 K N 3.266 123.672 120.400 0.009 0.000 2.293 69 K HA 0.805 5.125 4.320 -0.001 0.000 0.267 69 K C -0.651 175.902 176.600 -0.078 0.000 1.010 69 K CA -0.379 55.874 56.287 -0.056 0.000 0.875 69 K CB 1.621 34.075 32.500 -0.078 0.000 1.106 69 K HN 0.895 nan 8.250 nan 0.000 0.450 70 A N 2.572 125.318 122.820 -0.124 0.000 2.443 70 A HA 0.763 5.083 4.320 -0.001 0.000 0.278 70 A C -0.915 176.524 177.584 -0.240 0.000 1.252 70 A CA -0.563 51.430 52.037 -0.073 0.000 0.816 70 A CB 0.928 20.029 19.000 0.167 0.000 1.369 70 A HN 0.709 nan 8.150 nan 0.000 0.446 71 D N -2.409 117.994 120.400 0.005 0.000 2.732 71 D HA 0.426 5.066 4.640 -0.001 0.000 0.292 71 D C 0.547 177.132 176.300 0.474 0.000 1.135 71 D CA -0.652 53.405 54.000 0.095 0.000 1.071 71 D CB 0.264 41.091 40.800 0.045 0.000 1.457 71 D HN 0.151 nan 8.370 nan 0.000 0.547 72 M N 0.204 120.120 119.600 0.527 0.000 2.446 72 M HA -0.054 4.425 4.480 -0.001 0.000 0.263 72 M C 1.707 178.254 176.300 0.412 0.000 1.066 72 M CA 1.417 57.089 55.300 0.620 0.000 1.087 72 M CB -1.463 31.457 32.600 0.533 0.000 1.406 72 M HN 0.767 nan 8.290 nan 0.000 0.459 73 T N -1.587 113.112 114.554 0.242 0.000 3.007 73 T HA -0.097 4.252 4.350 -0.001 0.000 0.270 73 T C 1.752 176.517 174.700 0.107 0.000 1.107 73 T CA 0.573 62.771 62.100 0.163 0.000 1.118 73 T CB -0.561 68.365 68.868 0.097 0.000 0.889 73 T HN 0.277 nan 8.240 nan 0.000 0.506 74 L N 0.545 121.778 121.223 0.017 0.000 2.081 74 L HA 0.057 4.396 4.340 -0.001 0.000 0.212 74 L C 1.728 178.489 176.870 -0.182 0.000 1.080 74 L CA 1.696 56.433 54.840 -0.172 0.000 0.754 74 L CB -0.920 40.938 42.059 -0.336 0.000 0.893 74 L HN 0.294 nan 8.230 nan 0.000 0.433 75 F N -0.637 119.452 119.950 0.232 0.000 2.748 75 F HA -0.024 4.506 4.527 0.006 0.000 0.299 75 F C 1.744 177.662 175.800 0.195 0.000 1.154 75 F CA 0.454 58.587 58.000 0.222 0.000 1.446 75 F CB -0.544 38.556 39.000 0.168 0.000 1.112 75 F HN 0.172 nan 8.300 nan 0.000 0.584 76 D N -1.646 118.922 120.400 0.280 0.000 2.349 76 D HA -0.066 4.573 4.640 -0.001 0.000 0.214 76 D C -0.072 176.357 176.300 0.215 0.000 1.063 76 D CA 0.210 54.342 54.000 0.219 0.000 0.847 76 D CB -0.159 40.749 40.800 0.179 0.000 0.933 76 D HN 0.206 nan 8.370 nan 0.000 0.513 77 Y N 2.486 122.824 120.300 0.064 0.000 2.504 77 Y HA 0.136 4.684 4.550 -0.003 0.000 0.351 77 Y C 1.028 176.958 175.900 0.049 0.000 0.988 77 Y CA -0.831 57.283 58.100 0.024 0.000 1.239 77 Y CB 0.175 38.613 38.460 -0.037 0.000 1.128 77 Y HN -0.257 nan 8.280 nan 0.000 0.525 78 N N 3.333 121.907 118.700 -0.210 0.000 2.443 78 N HA -0.154 4.586 4.740 -0.001 0.000 0.184 78 N C 0.283 175.606 175.510 -0.313 0.000 1.037 78 N CA 1.192 54.133 53.050 -0.183 0.000 0.896 78 N CB 0.098 38.524 38.487 -0.102 0.000 0.959 78 N HN 0.689 nan 8.380 nan 0.000 0.442 79 D N 0.207 120.140 120.400 -0.778 0.000 2.325 79 D HA 0.042 4.681 4.640 -0.001 0.000 0.225 79 D C 0.212 176.311 176.300 -0.335 0.000 1.096 79 D CA -0.276 53.382 54.000 -0.571 0.000 0.844 79 D CB -0.152 40.270 40.800 -0.629 0.000 0.925 79 D HN 0.105 nan 8.370 nan 0.000 0.513 80 L N 1.995 123.080 121.223 -0.230 0.000 2.499 80 L HA 0.093 4.432 4.340 -0.001 0.000 0.273 80 L C 0.420 177.230 176.870 -0.100 0.000 1.195 80 L CA 0.226 55.035 54.840 -0.051 0.000 0.882 80 L CB 0.372 42.379 42.059 -0.087 0.000 1.133 80 L HN -0.030 nan 8.230 nan 0.000 0.483 81 T N 2.388 116.919 114.554 -0.038 0.000 2.744 81 T HA 0.470 4.819 4.350 -0.001 0.000 0.291 81 T C -0.403 174.399 174.700 0.170 0.000 0.957 81 T CA -0.460 61.704 62.100 0.107 0.000 1.002 81 T CB 0.189 69.164 68.868 0.179 0.000 0.919 81 T HN 0.381 nan 8.240 nan 0.000 0.468 82 Y N 3.291 123.780 120.300 0.315 0.000 2.457 82 Y HA 0.610 5.160 4.550 0.000 0.000 0.333 82 Y C -1.722 174.207 175.900 0.049 0.000 1.119 82 Y CA -2.203 56.047 58.100 0.249 0.000 1.143 82 Y CB 1.406 39.956 38.460 0.150 0.000 1.230 82 Y HN 0.575 nan 8.280 nan 0.000 0.469 83 P HA 0.490 nan 4.420 nan 0.000 0.283 83 P C -1.431 175.906 177.300 0.062 0.000 1.278 83 P CA -0.388 62.708 63.100 -0.007 0.000 0.834 83 P CB 1.717 33.252 31.700 -0.275 0.000 1.150 84 F N -1.888 117.932 119.950 -0.216 0.000 2.715 84 F HA 0.674 5.199 4.527 -0.003 0.000 0.318 84 F C -1.107 174.514 175.800 -0.299 0.000 1.141 84 F CA -1.431 56.347 58.000 -0.370 0.000 0.950 84 F CB 0.727 39.175 39.000 -0.920 0.000 1.374 84 F HN 0.008 nan 8.300 nan 0.000 0.477 85 I N 2.619 123.154 120.570 -0.058 0.000 2.437 85 I HA 0.655 4.824 4.170 -0.001 0.000 0.298 85 I C -0.627 175.596 176.117 0.177 0.000 0.984 85 I CA -1.305 59.985 61.300 -0.016 0.000 1.214 85 I CB 1.951 39.931 38.000 -0.034 0.000 1.365 85 I HN 0.673 nan 8.210 nan 0.000 0.469 86 V N 1.615 121.672 119.914 0.237 0.000 2.876 86 V HA 0.479 4.598 4.120 -0.001 0.000 0.312 86 V C -0.722 175.634 176.094 0.437 0.000 1.085 86 V CA -0.753 61.791 62.300 0.406 0.000 0.945 86 V CB 1.738 33.727 31.823 0.278 0.000 1.017 86 V HN 0.797 nan 8.190 nan 0.000 0.428 87 H N 2.606 121.872 119.070 0.326 0.000 2.552 87 H HA 0.742 5.297 4.556 -0.001 0.000 0.311 87 H C -0.819 174.469 175.328 -0.067 0.000 1.071 87 H CA -0.458 55.566 56.048 -0.040 0.000 1.307 87 H CB 1.784 31.532 29.762 -0.024 0.000 1.416 87 H HN 0.895 nan 8.280 nan 0.000 0.464 88 V N 4.117 123.839 119.914 -0.320 0.000 2.656 88 V HA 0.383 4.503 4.120 -0.001 0.000 0.307 88 V C -0.426 175.420 176.094 -0.413 0.000 1.051 88 V CA -1.070 60.976 62.300 -0.424 0.000 0.893 88 V CB 1.899 33.334 31.823 -0.648 0.000 0.999 88 V HN 0.548 nan 8.190 nan 0.000 0.426 89 I N 3.608 123.960 120.570 -0.363 0.000 2.312 89 I HA 0.483 4.652 4.170 -0.001 0.000 0.291 89 I C 0.186 176.192 176.117 -0.186 0.000 1.031 89 I CA -0.175 60.967 61.300 -0.264 0.000 1.293 89 I CB 0.977 38.837 38.000 -0.235 0.000 1.403 89 I HN 0.773 nan 8.210 nan 0.000 0.484 90 K N 5.017 125.321 120.400 -0.160 0.000 2.521 90 K HA 0.529 4.848 4.320 -0.001 0.000 0.248 90 K C 0.640 177.175 176.600 -0.108 0.000 0.978 90 K CA -0.325 55.876 56.287 -0.144 0.000 0.947 90 K CB 1.845 34.213 32.500 -0.220 0.000 1.165 90 K HN 0.874 nan 8.250 nan 0.000 0.445 91 G N 3.039 111.791 108.800 -0.079 0.000 2.591 91 G HA2 -0.383 3.577 3.960 -0.001 0.000 0.298 91 G HA3 -0.383 3.577 3.960 -0.001 0.000 0.298 91 G C 0.456 175.324 174.900 -0.053 0.000 1.195 91 G CA 0.010 45.075 45.100 -0.058 0.000 0.989 91 G HN 0.613 nan 8.290 nan 0.000 0.551 92 K N 0.958 121.335 120.400 -0.040 0.000 2.444 92 K HA 0.116 4.436 4.320 -0.001 0.000 0.193 92 K C 1.036 177.623 176.600 -0.023 0.000 1.024 92 K CA -0.028 56.242 56.287 -0.029 0.000 1.077 92 K CB 0.245 32.734 32.500 -0.017 0.000 0.833 92 K HN 0.299 nan 8.250 nan 0.000 0.517 93 R N 1.655 122.135 120.500 -0.033 0.000 2.309 93 R HA 0.116 4.455 4.340 -0.001 0.000 0.331 93 R C 0.751 177.045 176.300 -0.010 0.000 1.116 93 R CA -0.073 56.021 56.100 -0.010 0.000 0.970 93 R CB 0.203 30.488 30.300 -0.024 0.000 1.024 93 R HN 0.109 nan 8.270 nan 0.000 0.472 94 L N 1.858 123.090 121.223 0.016 0.000 2.591 94 L HA 0.011 4.350 4.340 -0.001 0.000 0.228 94 L C 0.720 177.671 176.870 0.135 0.000 1.133 94 L CA 0.628 55.490 54.840 0.037 0.000 0.880 94 L CB 0.207 42.285 42.059 0.032 0.000 1.033 94 L HN 0.442 nan 8.230 nan 0.000 0.450 95 Q N -0.876 118.975 119.800 0.084 0.000 2.506 95 Q HA 0.244 4.584 4.340 -0.001 0.000 0.380 95 Q C -1.030 174.947 176.000 -0.038 0.000 0.867 95 Q CA -0.074 55.737 55.803 0.013 0.000 1.093 95 Q CB 0.863 29.645 28.738 0.073 0.000 1.388 95 Q HN 0.261 nan 8.270 nan 0.000 0.400 96 H N -0.333 118.608 119.070 -0.215 0.000 2.499 96 H HA 0.562 5.117 4.556 -0.002 0.000 0.340 96 H C -1.297 173.787 175.328 -0.407 0.000 1.148 96 H CA -0.127 55.821 56.048 -0.166 0.000 1.215 96 H CB 0.867 30.560 29.762 -0.114 0.000 1.529 96 H HN 0.043 nan 8.280 nan 0.000 0.510 97 Y N 1.918 122.039 120.300 -0.298 0.000 2.581 97 Y HA 0.392 4.941 4.550 -0.002 0.000 0.345 97 Y C -1.170 174.703 175.900 -0.046 0.000 1.036 97 Y CA -0.873 57.151 58.100 -0.127 0.000 1.042 97 Y CB 1.340 39.756 38.460 -0.073 0.000 1.289 97 Y HN 0.508 nan 8.280 nan 0.000 0.471 98 Y N -0.248 120.140 120.300 0.146 0.000 2.602 98 Y HA 0.678 5.227 4.550 -0.001 0.000 0.342 98 Y C -0.554 175.286 175.900 -0.100 0.000 1.029 98 Y CA -2.060 56.058 58.100 0.031 0.000 1.080 98 Y CB 1.468 39.962 38.460 0.057 0.000 1.284 98 Y HN 0.234 nan 8.280 nan 0.000 0.485 99 V N 2.441 122.305 119.914 -0.082 0.000 2.472 99 V HA 0.503 4.622 4.120 -0.001 0.000 0.290 99 V C -0.585 175.088 176.094 -0.700 0.000 1.037 99 V CA -0.906 61.133 62.300 -0.434 0.000 0.908 99 V CB 1.662 33.129 31.823 -0.594 0.000 0.985 99 V HN 0.477 nan 8.190 nan 0.000 0.454 100 V N 5.466 124.866 119.914 -0.856 0.000 2.357 100 V HA 0.306 4.426 4.120 -0.001 0.000 0.284 100 V C -0.203 175.437 176.094 -0.758 0.000 1.018 100 V CA -0.245 61.544 62.300 -0.853 0.000 0.841 100 V CB 1.026 32.236 31.823 -1.022 0.000 0.991 100 V HN 0.869 nan 8.190 nan 0.000 0.437 101 Y N 3.184 123.194 120.300 -0.483 0.000 2.503 101 Y HA 0.561 5.108 4.550 -0.005 0.000 0.277 101 Y C 1.434 176.827 175.900 -0.846 0.000 1.102 101 Y CA 0.624 58.402 58.100 -0.536 0.000 1.261 101 Y CB 0.550 38.496 38.460 -0.858 0.000 1.096 101 Y HN 0.761 nan 8.280 nan 0.000 0.546 102 G N -0.858 107.410 108.800 -0.886 0.000 2.321 102 G HA2 0.426 4.386 3.960 -0.001 0.000 0.296 102 G HA3 0.426 4.386 3.960 -0.001 0.000 0.296 102 G C -1.547 172.973 174.900 -0.633 0.000 1.287 102 G CA -0.437 43.926 45.100 -1.229 0.000 0.846 102 G HN 0.158 nan 8.290 nan 0.000 0.508 103 S N -1.294 114.173 115.700 -0.388 0.000 2.540 103 S HA 0.778 5.248 4.470 -0.001 0.000 0.275 103 S C -1.048 173.476 174.600 -0.127 0.000 1.123 103 S CA -0.543 57.531 58.200 -0.210 0.000 0.907 103 S CB 2.305 65.482 63.200 -0.038 0.000 1.081 103 S HN 0.975 nan 8.310 nan 0.000 0.476 104 Q N 1.855 121.584 119.800 -0.119 0.000 2.275 104 Q HA 0.437 4.776 4.340 -0.001 0.000 0.258 104 Q C -0.481 175.486 176.000 -0.056 0.000 0.960 104 Q CA -0.214 55.547 55.803 -0.069 0.000 0.801 104 Q CB 0.887 29.584 28.738 -0.069 0.000 1.302 104 Q HN 1.068 nan 8.270 nan 0.000 0.433 105 N N 2.175 120.859 118.700 -0.026 0.000 1.339 105 N HA -0.330 4.410 4.740 -0.001 0.000 0.161 105 N C -0.327 175.173 175.510 -0.017 0.000 0.847 105 N CA 1.247 54.287 53.050 -0.016 0.000 1.038 105 N CB -1.001 37.473 38.487 -0.021 0.000 1.322 105 N HN 0.637 nan 8.380 nan 0.000 0.494 106 N N 1.692 120.378 118.700 -0.023 0.000 2.320 106 N HA 0.195 4.934 4.740 -0.001 0.000 0.237 106 N C -1.420 174.056 175.510 -0.057 0.000 1.129 106 N CA 0.261 53.299 53.050 -0.021 0.000 0.854 106 N CB 0.308 38.793 38.487 -0.003 0.000 1.083 106 N HN 0.286 nan 8.380 nan 0.000 0.504 107 Q N -0.274 119.469 119.800 -0.095 0.000 2.451 107 Q HA 0.468 4.807 4.340 -0.001 0.000 0.281 107 Q C -1.098 174.755 176.000 -0.245 0.000 1.099 107 Q CA -0.866 54.847 55.803 -0.150 0.000 0.806 107 Q CB 2.535 31.201 28.738 -0.120 0.000 1.419 107 Q HN 0.119 nan 8.270 nan 0.000 0.427 108 L N 1.535 122.551 121.223 -0.344 0.000 2.342 108 L HA 0.594 4.933 4.340 -0.001 0.000 0.271 108 L C -0.598 176.026 176.870 -0.411 0.000 1.008 108 L CA -0.909 53.636 54.840 -0.493 0.000 0.818 108 L CB 1.704 43.264 42.059 -0.832 0.000 1.296 108 L HN 0.470 nan 8.230 nan 0.000 0.427 109 I N 3.750 124.061 120.570 -0.432 0.000 2.297 109 I HA 0.323 4.492 4.170 -0.001 0.000 0.291 109 I C -0.284 175.620 176.117 -0.355 0.000 1.033 109 I CA -0.409 60.659 61.300 -0.386 0.000 1.253 109 I CB 1.025 38.712 38.000 -0.523 0.000 1.396 109 I HN 0.426 nan 8.210 nan 0.000 0.476 110 I N 2.758 123.154 120.570 -0.289 0.000 2.957 110 I HA 0.915 5.085 4.170 -0.001 0.000 0.310 110 I C 0.101 176.152 176.117 -0.111 0.000 1.063 110 I CA -0.571 60.550 61.300 -0.298 0.000 1.033 110 I CB 2.029 39.758 38.000 -0.451 0.000 1.230 110 I HN 0.439 nan 8.210 nan 0.000 0.447 111 G N 1.704 110.443 108.800 -0.103 0.000 2.660 111 G HA2 0.450 4.410 3.960 -0.001 0.000 0.305 111 G HA3 0.450 4.410 3.960 -0.001 0.000 0.305 111 G C -1.683 173.202 174.900 -0.025 0.000 1.329 111 G CA -0.240 44.920 45.100 0.101 0.000 1.000 111 G HN 0.707 nan 8.290 nan 0.000 0.514 112 D N 3.251 123.619 120.400 -0.053 0.000 2.329 112 D HA 0.353 4.992 4.640 -0.001 0.000 0.232 112 D C -1.511 174.875 176.300 0.143 0.000 1.088 112 D CA -2.406 51.643 54.000 0.082 0.000 0.835 112 D CB 2.549 43.344 40.800 -0.008 0.000 1.078 112 D HN 0.057 nan 8.370 nan 0.000 0.495 113 P HA -0.120 nan 4.420 nan 0.000 0.220 113 P C -0.078 177.306 177.300 0.141 0.000 1.144 113 P CA 0.629 63.799 63.100 0.117 0.000 0.800 113 P CB 0.105 31.847 31.700 0.070 0.000 0.772 114 D N 0.478 121.008 120.400 0.216 0.000 2.502 114 D HA -0.068 4.572 4.640 -0.001 0.000 0.249 114 D C -1.112 175.251 176.300 0.104 0.000 1.188 114 D CA -1.411 52.697 54.000 0.180 0.000 0.890 114 D CB 0.556 41.471 40.800 0.191 0.000 1.140 114 D HN 0.168 nan 8.370 nan 0.000 0.505 115 P HA -0.131 nan 4.420 nan 0.000 0.228 115 P C 0.837 178.160 177.300 0.038 0.000 1.151 115 P CA 0.719 63.851 63.100 0.054 0.000 0.770 115 P CB 0.089 31.817 31.700 0.048 0.000 0.786 116 S N -2.299 113.425 115.700 0.039 0.000 2.575 116 S HA 0.137 4.606 4.470 -0.001 0.000 0.215 116 S C 1.404 176.015 174.600 0.018 0.000 0.966 116 S CA -0.042 58.173 58.200 0.024 0.000 0.911 116 S CB -0.519 62.694 63.200 0.022 0.000 0.780 116 S HN -0.019 nan 8.310 nan 0.000 0.514 117 V N 0.123 120.052 119.914 0.025 0.000 3.134 117 V HA 0.297 4.417 4.120 -0.001 0.000 0.222 117 V C 0.808 176.900 176.094 -0.004 0.000 1.247 117 V CA 0.208 62.511 62.300 0.006 0.000 1.281 117 V CB -0.609 31.221 31.823 0.011 0.000 1.169 117 V HN 0.388 nan 8.190 nan 0.000 0.512 118 K N -0.350 120.059 120.400 0.016 0.000 1.882 118 K HA -0.242 4.077 4.320 -0.001 0.000 0.199 118 K C -0.009 176.586 176.600 -0.009 0.000 1.562 118 K CA 1.244 57.541 56.287 0.017 0.000 0.515 118 K CB -1.536 30.972 32.500 0.013 0.000 0.682 118 K HN 0.219 nan 8.250 nan 0.000 0.843 119 V N 1.334 121.243 119.914 -0.008 0.000 2.455 119 V HA 0.363 4.482 4.120 -0.001 0.000 0.273 119 V C 0.520 176.577 176.094 -0.062 0.000 1.045 119 V CA 0.468 62.752 62.300 -0.027 0.000 0.976 119 V CB 0.958 32.749 31.823 -0.053 0.000 0.993 119 V HN 0.626 nan 8.190 nan 0.000 0.475 120 T N 5.190 119.683 114.554 -0.101 0.000 2.792 120 T HA 0.480 4.829 4.350 -0.001 0.000 0.303 120 T C -0.745 173.866 174.700 -0.147 0.000 1.310 120 T CA -0.823 61.212 62.100 -0.108 0.000 1.007 120 T CB 1.554 70.361 68.868 -0.102 0.000 1.335 120 T HN 0.652 nan 8.240 nan 0.000 0.504 121 R N 1.647 122.072 120.500 -0.125 0.000 2.404 121 R HA 0.662 5.001 4.340 -0.001 0.000 0.291 121 R C -0.429 175.792 176.300 -0.132 0.000 1.025 121 R CA -0.534 55.480 56.100 -0.144 0.000 0.991 121 R CB 1.384 31.619 30.300 -0.108 0.000 1.053 121 R HN 0.593 nan 8.270 nan 0.000 0.479 122 M N 1.564 121.070 119.600 -0.157 0.000 2.386 122 M HA 0.237 4.717 4.480 -0.001 0.000 0.293 122 M C -0.551 175.691 176.300 -0.096 0.000 1.120 122 M CA -0.563 54.675 55.300 -0.104 0.000 0.909 122 M CB 2.161 34.710 32.600 -0.086 0.000 1.661 122 M HN 0.745 nan 8.290 nan 0.000 0.452 123 S N 3.462 119.140 115.700 -0.038 0.000 2.568 123 S HA 0.178 4.648 4.470 -0.001 0.000 0.282 123 S C 0.569 175.169 174.600 0.000 0.000 1.338 123 S CA -0.243 57.941 58.200 -0.025 0.000 1.045 123 S CB 0.987 64.189 63.200 0.004 0.000 0.873 123 S HN 0.919 nan 8.310 nan 0.000 0.516 124 K N 1.176 121.566 120.400 -0.017 0.000 2.147 124 K HA -0.141 4.178 4.320 -0.001 0.000 0.205 124 K C 2.013 178.696 176.600 0.139 0.000 1.049 124 K CA 1.584 57.888 56.287 0.028 0.000 0.936 124 K CB -0.167 32.341 32.500 0.013 0.000 0.722 124 K HN 0.730 nan 8.250 nan 0.000 0.446 125 E N 0.756 121.016 120.200 0.099 0.000 2.047 125 E HA -0.186 4.163 4.350 -0.001 0.000 0.191 125 E C 1.956 178.623 176.600 0.112 0.000 0.987 125 E CA 1.243 57.704 56.400 0.101 0.000 0.799 125 E CB 0.057 29.796 29.700 0.065 0.000 0.752 125 E HN 0.061 nan 8.360 nan 0.000 0.449 126 R N -0.471 120.091 120.500 0.104 0.000 2.073 126 R HA -0.134 4.205 4.340 -0.001 0.000 0.234 126 R C 2.118 178.508 176.300 0.151 0.000 1.134 126 R CA 1.645 57.807 56.100 0.103 0.000 0.952 126 R CB -0.903 29.450 30.300 0.088 0.000 0.850 126 R HN 0.276 nan 8.270 nan 0.000 0.433 127 F N 1.339 121.317 119.950 0.045 0.000 2.095 127 F HA -0.217 4.311 4.527 0.001 0.000 0.298 127 F C 2.399 178.296 175.800 0.162 0.000 1.104 127 F CA 2.282 60.327 58.000 0.074 0.000 1.232 127 F CB -0.554 38.421 39.000 -0.041 0.000 0.987 127 F HN 0.219 nan 8.300 nan 0.000 0.475 128 Q N -0.231 119.723 119.800 0.257 0.000 2.135 128 Q HA -0.202 4.138 4.340 -0.001 0.000 0.204 128 Q C 2.156 178.210 176.000 0.090 0.000 0.981 128 Q CA 2.045 57.994 55.803 0.242 0.000 0.856 128 Q CB -0.208 28.689 28.738 0.264 0.000 0.902 128 Q HN 0.442 nan 8.270 nan 0.000 0.425 129 S N 0.340 116.070 115.700 0.050 0.000 2.402 129 S HA -0.117 4.352 4.470 -0.001 0.000 0.229 129 S C 1.364 175.936 174.600 -0.048 0.000 1.021 129 S CA 1.322 59.526 58.200 0.005 0.000 0.974 129 S CB -0.044 63.164 63.200 0.014 0.000 0.800 129 S HN 0.462 nan 8.310 nan 0.000 0.484 130 E N -0.788 119.358 120.200 -0.090 0.000 2.216 130 E HA -0.002 4.347 4.350 -0.001 0.000 0.192 130 E C 0.126 176.605 176.600 -0.202 0.000 0.973 130 E CA -0.248 56.060 56.400 -0.153 0.000 0.851 130 E CB 0.096 29.703 29.700 -0.156 0.000 0.804 130 E HN 0.430 nan 8.360 nan 0.000 0.477 131 W N 3.309 124.299 121.300 -0.517 0.000 2.308 131 W HA -0.027 4.634 4.660 0.001 0.000 0.324 131 W C 1.297 177.644 176.519 -0.287 0.000 1.387 131 W CA 0.314 57.350 57.345 -0.515 0.000 1.250 131 W CB 0.740 29.759 29.460 -0.736 0.000 1.257 131 W HN -0.073 nan 8.180 nan 0.000 0.554 132 T N 1.827 116.193 114.554 -0.313 0.000 3.085 132 T HA 0.183 4.532 4.350 -0.001 0.000 0.263 132 T C 1.499 175.820 174.700 -0.632 0.000 1.127 132 T CA 0.878 62.740 62.100 -0.397 0.000 1.103 132 T CB -0.209 68.481 68.868 -0.295 0.000 0.921 132 T HN 1.344 nan 8.240 nan 0.000 0.510 133 G N 0.658 108.593 108.800 -1.442 0.000 2.234 133 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.235 133 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.235 133 G C -0.141 174.331 174.900 -0.714 0.000 0.997 133 G CA -0.069 44.043 45.100 -1.647 0.000 0.623 133 G HN 0.735 nan 8.290 nan 0.000 0.514 134 L N 1.797 122.896 121.223 -0.207 0.000 2.410 134 L HA 0.716 5.056 4.340 -0.001 0.000 0.273 134 L C 0.391 177.579 176.870 0.531 0.000 1.144 134 L CA 0.515 55.465 54.840 0.184 0.000 0.863 134 L CB 0.834 43.026 42.059 0.220 0.000 1.140 134 L HN 1.022 nan 8.230 nan 0.000 0.463 135 A N 6.570 129.652 122.820 0.437 0.000 2.393 135 A HA 0.762 5.081 4.320 -0.001 0.000 0.306 135 A C -0.958 176.762 177.584 0.227 0.000 1.050 135 A CA -0.513 51.777 52.037 0.421 0.000 0.724 135 A CB 0.878 20.142 19.000 0.441 0.000 1.248 135 A HN 0.655 nan 8.150 nan 0.000 0.424 136 I N 2.120 122.749 120.570 0.099 0.000 2.389 136 I HA 0.392 4.562 4.170 -0.001 0.000 0.288 136 I C -1.270 174.799 176.117 -0.081 0.000 0.999 136 I CA -0.199 61.143 61.300 0.069 0.000 1.129 136 I CB 1.342 39.369 38.000 0.045 0.000 1.288 136 I HN 0.564 nan 8.210 nan 0.000 0.444 137 F N 6.549 126.540 119.950 0.069 0.000 2.443 137 F HA 0.610 5.135 4.527 -0.003 0.000 0.335 137 F C -0.084 175.755 175.800 0.065 0.000 1.104 137 F CA -0.581 57.460 58.000 0.068 0.000 1.013 137 F CB 1.362 40.349 39.000 -0.022 0.000 1.136 137 F HN 0.117 nan 8.300 nan 0.000 0.470 138 L N 3.011 124.373 121.223 0.231 0.000 2.354 138 L HA 0.950 5.290 4.340 -0.001 0.000 0.269 138 L C -0.675 176.309 176.870 0.190 0.000 1.005 138 L CA -1.101 53.828 54.840 0.148 0.000 0.819 138 L CB 2.068 44.090 42.059 -0.062 0.000 1.311 138 L HN 0.705 nan 8.230 nan 0.000 0.423 139 A N 2.525 125.454 122.820 0.182 0.000 2.517 139 A HA 0.774 5.093 4.320 -0.001 0.000 0.297 139 A C -2.892 174.736 177.584 0.073 0.000 1.050 139 A CA -1.360 50.700 52.037 0.038 0.000 0.694 139 A CB 1.818 20.855 19.000 0.062 0.000 1.277 139 A HN 0.383 nan 8.150 nan 0.000 0.400 140 P HA 0.186 nan 4.420 nan 0.000 0.267 140 P C -0.275 176.939 177.300 -0.143 0.000 1.209 140 P CA 0.253 63.197 63.100 -0.259 0.000 0.763 140 P CB 0.641 32.176 31.700 -0.275 0.000 0.816 141 Q N 0.000 119.713 119.800 -0.145 0.000 2.315 141 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 141 Q CA 0.000 55.757 55.803 -0.077 0.000 1.022 141 Q CB 0.000 28.706 28.738 -0.053 0.000 1.108 141 Q HN 0.000 nan 8.270 nan 0.000 0.481