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 1i1b_1_A DATA FIRST_RESID 3 DATA SEQUENCE VRSLNCTLRD SQQKSLVMSG PYELKALHLQ GQDMEQQVVF SMSFVQGEES DATA SEQUENCE NDKIPVALGL KEKNLYLSCV LKDDKPTLQL ESVDPKNYPK KKMEKRFVFN DATA SEQUENCE KIEINNKLEF ESAQFPNWYI STSQAENMPV FLGGTKGGQD ITDFTMQFVS DATA SEQUENCE S 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.160 176.094 0.110 0.000 1.182 3 V CA 0.000 62.348 62.300 0.080 0.000 1.235 3 V CB 0.000 31.867 31.823 0.074 0.000 1.184 4 R N 2.932 123.529 120.500 0.162 0.000 2.368 4 R HA 0.839 5.178 4.340 -0.001 0.000 0.302 4 R C -0.438 176.055 176.300 0.322 0.000 1.002 4 R CA -0.211 56.011 56.100 0.204 0.000 0.929 4 R CB 1.900 32.307 30.300 0.179 0.000 1.073 4 R HN 0.791 nan 8.270 nan 0.000 0.464 5 S N 1.541 117.401 115.700 0.267 0.000 2.740 5 S HA 0.702 5.171 4.470 -0.001 0.000 0.300 5 S C -1.576 173.195 174.600 0.286 0.000 1.147 5 S CA -0.727 57.630 58.200 0.262 0.000 0.871 5 S CB 1.804 65.095 63.200 0.152 0.000 1.173 5 S HN 0.366 nan 8.310 nan 0.000 0.510 6 L N 1.734 123.104 121.223 0.244 0.000 2.591 6 L HA 0.489 4.828 4.340 -0.001 0.000 0.257 6 L C -1.907 175.052 176.870 0.149 0.000 0.935 6 L CA -0.379 54.610 54.840 0.247 0.000 0.873 6 L CB 1.968 44.263 42.059 0.393 0.000 1.397 6 L HN 0.572 nan 8.230 nan 0.000 0.414 7 N N 2.648 121.425 118.700 0.128 0.000 2.509 7 N HA 0.801 5.540 4.740 -0.001 0.000 0.287 7 N C -0.818 174.717 175.510 0.042 0.000 1.121 7 N CA -0.128 52.966 53.050 0.073 0.000 0.977 7 N CB 1.631 40.153 38.487 0.058 0.000 1.167 7 N HN 0.845 nan 8.380 nan 0.000 0.476 8 C N -1.514 117.797 119.300 0.018 0.000 3.275 8 C HA 0.729 5.188 4.460 -0.001 0.000 0.340 8 C C -0.123 174.897 174.990 0.050 0.000 1.366 8 C CA -1.020 57.972 59.018 -0.043 0.000 1.227 8 C CB 1.081 28.698 27.740 -0.206 0.000 1.512 8 C HN 0.772 nan 8.230 nan 0.000 0.461 9 T N -0.257 114.314 114.554 0.027 0.000 2.942 9 T HA 0.804 5.153 4.350 -0.001 0.000 0.289 9 T C -0.807 173.929 174.700 0.059 0.000 1.044 9 T CA -0.713 61.446 62.100 0.098 0.000 1.023 9 T CB 1.354 70.254 68.868 0.053 0.000 1.123 9 T HN 0.883 nan 8.240 nan 0.000 0.512 10 L N 0.821 122.096 121.223 0.087 0.000 2.342 10 L HA 0.731 5.070 4.340 -0.001 0.000 0.271 10 L C 0.061 177.024 176.870 0.155 0.000 1.008 10 L CA -1.082 53.791 54.840 0.054 0.000 0.818 10 L CB 2.232 44.177 42.059 -0.190 0.000 1.296 10 L HN 0.678 nan 8.230 nan 0.000 0.427 11 R N 1.104 121.737 120.500 0.222 0.000 2.621 11 R HA 0.291 4.630 4.340 -0.001 0.000 0.284 11 R C -1.363 175.046 176.300 0.181 0.000 0.998 11 R CA -0.698 55.502 56.100 0.167 0.000 0.895 11 R CB 1.936 32.291 30.300 0.091 0.000 1.195 11 R HN 0.762 nan 8.270 nan 0.000 0.450 12 D N 1.562 121.985 120.400 0.038 0.000 2.371 12 D HA -0.060 4.579 4.640 -0.001 0.000 0.242 12 D C 0.657 176.812 176.300 -0.243 0.000 1.218 12 D CA -0.149 53.644 54.000 -0.345 0.000 0.945 12 D CB 0.929 41.487 40.800 -0.404 0.000 1.137 12 D HN 0.470 nan 8.370 nan 0.000 0.464 13 S N -1.190 114.323 115.700 -0.312 0.000 2.595 13 S HA -0.153 4.316 4.470 -0.001 0.000 0.235 13 S C 1.249 175.796 174.600 -0.088 0.000 0.974 13 S CA 0.462 58.564 58.200 -0.163 0.000 0.942 13 S CB -0.325 62.776 63.200 -0.165 0.000 0.766 13 S HN 0.536 nan 8.310 nan 0.000 0.536 14 Q N 0.474 120.220 119.800 -0.089 0.000 2.179 14 Q HA 0.250 4.590 4.340 -0.001 0.000 0.213 14 Q C -0.013 176.012 176.000 0.042 0.000 0.833 14 Q CA -0.040 55.763 55.803 -0.001 0.000 0.990 14 Q CB 0.012 28.752 28.738 0.002 0.000 1.132 14 Q HN 0.372 nan 8.270 nan 0.000 0.493 15 Q N -1.029 118.767 119.800 -0.007 0.000 2.465 15 Q HA -0.202 4.137 4.340 -0.001 0.000 0.248 15 Q C -0.927 175.042 176.000 -0.051 0.000 0.819 15 Q CA 0.909 56.725 55.803 0.023 0.000 1.219 15 Q CB -1.782 27.019 28.738 0.105 0.000 1.472 15 Q HN 0.411 nan 8.270 nan 0.000 0.630 16 K N 0.861 121.143 120.400 -0.196 0.000 2.218 16 K HA 0.468 4.788 4.320 -0.001 0.000 0.276 16 K C 0.299 176.852 176.600 -0.078 0.000 1.022 16 K CA -0.101 56.011 56.287 -0.291 0.000 0.946 16 K CB 0.951 33.216 32.500 -0.391 0.000 1.000 16 K HN -0.044 nan 8.250 nan 0.000 0.468 17 S N 1.966 117.640 115.700 -0.044 0.000 2.654 17 S HA 0.449 4.918 4.470 -0.001 0.000 0.283 17 S C -0.111 174.503 174.600 0.024 0.000 1.180 17 S CA -0.815 57.393 58.200 0.013 0.000 1.021 17 S CB 0.640 63.848 63.200 0.013 0.000 1.018 17 S HN 0.325 nan 8.310 nan 0.000 0.532 18 L N 2.431 123.681 121.223 0.046 0.000 2.334 18 L HA 0.825 5.164 4.340 -0.001 0.000 0.276 18 L C -0.415 176.452 176.870 -0.006 0.000 1.014 18 L CA -0.876 53.991 54.840 0.045 0.000 0.815 18 L CB 1.485 43.607 42.059 0.104 0.000 1.268 18 L HN 0.500 nan 8.230 nan 0.000 0.428 19 V N -0.166 119.738 119.914 -0.016 0.000 3.188 19 V HA 0.496 4.616 4.120 -0.001 0.000 0.305 19 V C -0.431 175.633 176.094 -0.051 0.000 1.232 19 V CA -0.995 61.275 62.300 -0.049 0.000 1.043 19 V CB 2.442 34.247 31.823 -0.029 0.000 1.068 19 V HN 0.685 nan 8.190 nan 0.000 0.439 20 M N 2.763 122.318 119.600 -0.075 0.000 2.220 20 M HA 0.235 4.714 4.480 -0.001 0.000 0.343 20 M C 1.329 177.605 176.300 -0.041 0.000 1.470 20 M CA 0.398 55.654 55.300 -0.074 0.000 1.161 20 M CB 0.917 33.451 32.600 -0.111 0.000 1.737 20 M HN 1.136 nan 8.290 nan 0.000 0.464 21 S N 3.424 119.114 115.700 -0.017 0.000 2.326 21 S HA 0.125 4.594 4.470 -0.001 0.000 0.211 21 S C 0.878 175.478 174.600 0.000 0.000 1.031 21 S CA 1.187 59.388 58.200 0.003 0.000 0.985 21 S CB 0.177 63.392 63.200 0.025 0.000 0.961 21 S HN 0.836 nan 8.310 nan 0.000 0.436 22 G N -0.215 108.591 108.800 0.011 0.000 3.217 22 G HA2 0.502 4.461 3.960 -0.001 0.000 0.213 22 G HA3 0.502 4.461 3.960 -0.001 0.000 0.213 22 G C -2.177 172.708 174.900 -0.024 0.000 1.294 22 G CA -0.361 44.748 45.100 0.015 0.000 0.987 22 G HN 0.298 nan 8.290 nan 0.000 0.584 23 P HA -0.003 nan 4.420 nan 0.000 0.220 23 P C -0.110 176.918 177.300 -0.453 0.000 1.148 23 P CA 1.273 64.234 63.100 -0.231 0.000 0.803 23 P CB 0.082 31.700 31.700 -0.136 0.000 0.782 24 Y N -1.007 119.293 120.300 -0.001 0.000 2.719 24 Y HA 0.367 4.916 4.550 -0.001 0.000 0.251 24 Y C 0.517 176.429 175.900 0.019 0.000 1.159 24 Y CA -0.451 57.655 58.100 0.010 0.000 1.166 24 Y CB 0.652 39.123 38.460 0.018 0.000 1.219 24 Y HN -0.097 nan 8.280 nan 0.000 0.551 25 E N 0.484 120.747 120.200 0.105 0.000 2.367 25 E HA 0.578 4.927 4.350 -0.001 0.000 0.273 25 E C -1.710 174.913 176.600 0.038 0.000 0.903 25 E CA -1.093 55.358 56.400 0.085 0.000 0.764 25 E CB 2.615 32.365 29.700 0.083 0.000 1.252 25 E HN -0.116 nan 8.360 nan 0.000 0.446 26 L N 1.823 123.077 121.223 0.052 0.000 2.342 26 L HA 0.511 4.850 4.340 -0.001 0.000 0.271 26 L C -0.553 176.353 176.870 0.060 0.000 1.008 26 L CA -0.385 54.477 54.840 0.037 0.000 0.818 26 L CB 1.502 43.590 42.059 0.047 0.000 1.296 26 L HN 0.395 nan 8.230 nan 0.000 0.427 27 K N 1.223 121.650 120.400 0.046 0.000 2.443 27 K HA 0.913 5.232 4.320 -0.001 0.000 0.251 27 K C -1.333 175.298 176.600 0.051 0.000 0.972 27 K CA -0.938 55.384 56.287 0.058 0.000 0.833 27 K CB 2.482 35.009 32.500 0.044 0.000 1.317 27 K HN 0.622 nan 8.250 nan 0.000 0.441 28 A N 2.200 125.054 122.820 0.056 0.000 2.343 28 A HA 0.729 5.048 4.320 -0.001 0.000 0.316 28 A C -1.329 176.253 177.584 -0.003 0.000 1.104 28 A CA -0.657 51.397 52.037 0.030 0.000 0.768 28 A CB 0.289 19.318 19.000 0.047 0.000 1.213 28 A HN 0.467 nan 8.150 nan 0.000 0.456 29 L N -0.665 120.536 121.223 -0.036 0.000 2.469 29 L HA 0.603 4.943 4.340 -0.001 0.000 0.256 29 L C -0.722 176.089 176.870 -0.099 0.000 1.006 29 L CA -1.185 53.631 54.840 -0.041 0.000 0.832 29 L CB 0.406 42.478 42.059 0.023 0.000 1.421 29 L HN 0.585 nan 8.230 nan 0.000 0.410 30 H N 1.398 120.483 119.070 0.025 0.000 2.878 30 H HA 0.658 5.213 4.556 -0.002 0.000 0.290 30 H C -0.777 174.561 175.328 0.018 0.000 1.065 30 H CA 0.460 56.520 56.048 0.020 0.000 1.477 30 H CB 0.992 30.763 29.762 0.015 0.000 1.484 30 H HN 0.556 nan 8.280 nan 0.000 0.504 31 L N 3.116 124.401 121.223 0.103 0.000 2.401 31 L HA 0.436 4.775 4.340 -0.001 0.000 0.266 31 L C -1.056 175.852 176.870 0.062 0.000 0.991 31 L CA -0.469 54.410 54.840 0.065 0.000 0.818 31 L CB 2.008 44.089 42.059 0.036 0.000 1.321 31 L HN 0.740 nan 8.230 nan 0.000 0.413 32 Q N 2.441 122.270 119.800 0.047 0.000 2.482 32 Q HA 0.658 4.997 4.340 -0.001 0.000 0.286 32 Q C -0.511 175.505 176.000 0.027 0.000 1.007 32 Q CA -0.063 55.763 55.803 0.039 0.000 0.801 32 Q CB 2.207 30.968 28.738 0.039 0.000 1.455 32 Q HN 1.120 nan 8.270 nan 0.000 0.398 33 G N 1.282 110.095 108.800 0.022 0.000 2.548 33 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.208 33 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.208 33 G C 0.139 175.047 174.900 0.013 0.000 1.308 33 G CA 0.124 45.233 45.100 0.016 0.000 0.924 33 G HN 0.768 nan 8.290 nan 0.000 0.540 34 Q N -0.364 119.442 119.800 0.010 0.000 2.488 34 Q HA 0.051 4.390 4.340 -0.001 0.000 0.211 34 Q C 1.416 177.418 176.000 0.004 0.000 0.967 34 Q CA 1.620 57.427 55.803 0.006 0.000 0.926 34 Q CB 0.062 28.802 28.738 0.004 0.000 0.992 34 Q HN 0.496 nan 8.270 nan 0.000 0.506 35 D N 0.751 121.156 120.400 0.007 0.000 2.312 35 D HA -0.081 4.558 4.640 -0.001 0.000 0.211 35 D C 1.566 177.869 176.300 0.005 0.000 0.964 35 D CA 0.462 54.466 54.000 0.006 0.000 0.877 35 D CB 0.067 40.874 40.800 0.012 0.000 0.924 35 D HN 0.201 nan 8.370 nan 0.000 0.515 36 M N 0.587 120.192 119.600 0.008 0.000 2.358 36 M HA -0.117 4.362 4.480 -0.001 0.000 0.264 36 M C 1.615 177.914 176.300 -0.003 0.000 1.064 36 M CA 1.117 56.422 55.300 0.008 0.000 1.093 36 M CB -0.184 32.424 32.600 0.013 0.000 1.401 36 M HN 0.120 nan 8.290 nan 0.000 0.440 37 E N -0.223 119.973 120.200 -0.006 0.000 2.265 37 E HA -0.290 4.059 4.350 -0.001 0.000 0.196 37 E C 1.306 177.890 176.600 -0.027 0.000 0.996 37 E CA 1.363 57.753 56.400 -0.015 0.000 0.832 37 E CB -0.771 28.920 29.700 -0.014 0.000 0.756 37 E HN 0.818 nan 8.360 nan 0.000 0.491 38 Q N 1.388 121.173 119.800 -0.025 0.000 2.373 38 Q HA -0.024 4.315 4.340 -0.001 0.000 0.206 38 Q C 0.514 176.485 176.000 -0.049 0.000 0.942 38 Q CA -0.082 55.699 55.803 -0.036 0.000 0.953 38 Q CB -0.123 28.599 28.738 -0.027 0.000 1.022 38 Q HN 0.316 nan 8.270 nan 0.000 0.502 39 Q N 1.102 120.872 119.800 -0.049 0.000 2.286 39 Q HA 0.274 4.613 4.340 -0.001 0.000 0.257 39 Q C -0.949 174.984 176.000 -0.112 0.000 0.941 39 Q CA -0.521 55.247 55.803 -0.058 0.000 0.912 39 Q CB 1.248 29.970 28.738 -0.028 0.000 1.192 39 Q HN 0.170 nan 8.270 nan 0.000 0.410 40 V N 4.590 124.401 119.914 -0.171 0.000 2.572 40 V HA 0.076 4.195 4.120 -0.001 0.000 0.291 40 V C -0.066 175.801 176.094 -0.378 0.000 1.039 40 V CA -0.260 61.839 62.300 -0.336 0.000 1.055 40 V CB 1.230 32.760 31.823 -0.488 0.000 0.969 40 V HN 0.624 nan 8.190 nan 0.000 0.482 41 V N 6.445 126.137 119.914 -0.370 0.000 2.350 41 V HA 0.414 4.533 4.120 -0.001 0.000 0.276 41 V C -0.168 175.689 176.094 -0.396 0.000 1.028 41 V CA -0.330 61.819 62.300 -0.251 0.000 0.860 41 V CB 0.896 32.640 31.823 -0.131 0.000 0.990 41 V HN 0.603 nan 8.190 nan 0.000 0.453 42 F N 2.224 122.083 119.950 -0.150 0.000 2.380 42 F HA 0.476 5.002 4.527 -0.002 0.000 0.321 42 F C 0.917 176.629 175.800 -0.145 0.000 1.103 42 F CA -0.163 57.726 58.000 -0.185 0.000 1.067 42 F CB 1.598 40.458 39.000 -0.233 0.000 1.265 42 F HN 0.390 nan 8.300 nan 0.000 0.517 43 S N 3.315 119.045 115.700 0.050 0.000 2.532 43 S HA 0.379 4.848 4.470 -0.001 0.000 0.318 43 S C -0.587 174.029 174.600 0.027 0.000 1.083 43 S CA -0.757 57.459 58.200 0.026 0.000 1.131 43 S CB 0.013 63.207 63.200 -0.010 0.000 0.973 43 S HN 0.637 nan 8.310 nan 0.000 0.468 44 M N 5.117 124.716 119.600 -0.003 0.000 2.105 44 M HA 0.368 4.848 4.480 -0.001 0.000 0.350 44 M C -0.752 175.433 176.300 -0.192 0.000 1.308 44 M CA 0.078 55.303 55.300 -0.126 0.000 1.108 44 M CB 0.308 32.800 32.600 -0.181 0.000 1.622 44 M HN 0.484 nan 8.290 nan 0.000 0.468 45 S N 4.837 120.426 115.700 -0.185 0.000 2.489 45 S HA 0.531 5.000 4.470 -0.001 0.000 0.291 45 S C -0.919 173.480 174.600 -0.335 0.000 1.151 45 S CA -0.508 57.618 58.200 -0.125 0.000 1.082 45 S CB 0.691 63.923 63.200 0.053 0.000 1.019 45 S HN 0.577 nan 8.310 nan 0.000 0.492 46 F N 2.990 122.999 119.950 0.098 0.000 2.368 46 F HA 0.344 4.871 4.527 -0.000 0.000 0.362 46 F C 0.777 176.621 175.800 0.074 0.000 1.137 46 F CA -0.663 57.389 58.000 0.088 0.000 1.161 46 F CB 0.192 39.238 39.000 0.077 0.000 1.265 46 F HN 0.341 nan 8.300 nan 0.000 0.530 47 V N 0.899 120.889 119.914 0.127 0.000 3.406 47 V HA 0.493 4.612 4.120 -0.001 0.000 0.305 47 V C -0.091 176.061 176.094 0.097 0.000 1.136 47 V CA -1.029 61.329 62.300 0.097 0.000 1.011 47 V CB 1.344 33.207 31.823 0.067 0.000 1.221 47 V HN 0.679 nan 8.190 nan 0.000 0.454 48 Q N 0.015 119.854 119.800 0.065 0.000 2.306 48 Q HA 0.604 4.943 4.340 -0.001 0.000 0.241 48 Q C -0.058 175.968 176.000 0.043 0.000 0.948 48 Q CA 0.454 56.288 55.803 0.051 0.000 0.886 48 Q CB 1.150 29.907 28.738 0.032 0.000 1.227 48 Q HN 1.460 nan 8.270 nan 0.000 0.457 49 G N 2.033 110.856 108.800 0.037 0.000 2.351 49 G HA2 0.014 3.973 3.960 -0.001 0.000 0.279 49 G HA3 0.014 3.973 3.960 -0.001 0.000 0.279 49 G C -1.706 173.211 174.900 0.027 0.000 1.297 49 G CA -0.921 44.194 45.100 0.025 0.000 0.886 49 G HN 0.621 nan 8.290 nan 0.000 0.493 50 E N 1.210 121.422 120.200 0.022 0.000 2.152 50 E HA 0.405 4.754 4.350 -0.001 0.000 0.285 50 E C -0.073 176.548 176.600 0.036 0.000 1.043 50 E CA -0.190 56.224 56.400 0.023 0.000 0.839 50 E CB 1.050 30.758 29.700 0.014 0.000 1.069 50 E HN 0.581 nan 8.360 nan 0.000 0.399 51 E N 1.843 122.067 120.200 0.040 0.000 2.221 51 E HA 0.614 4.963 4.350 -0.001 0.000 0.268 51 E C -0.759 175.863 176.600 0.038 0.000 0.933 51 E CA -0.935 55.494 56.400 0.048 0.000 0.809 51 E CB 2.008 31.745 29.700 0.063 0.000 1.190 51 E HN 0.266 nan 8.360 nan 0.000 0.406 52 S N 0.614 116.338 115.700 0.040 0.000 2.732 52 S HA 0.272 4.741 4.470 -0.001 0.000 0.293 52 S C 0.173 174.793 174.600 0.033 0.000 1.159 52 S CA -0.707 57.512 58.200 0.032 0.000 0.847 52 S CB 1.229 64.447 63.200 0.030 0.000 1.169 52 S HN 0.600 nan 8.310 nan 0.000 0.501 53 N N 1.405 120.121 118.700 0.026 0.000 2.244 53 N HA -0.054 4.685 4.740 -0.001 0.000 0.183 53 N C 0.546 176.073 175.510 0.029 0.000 1.016 53 N CA 1.305 54.370 53.050 0.025 0.000 0.866 53 N CB -0.373 38.125 38.487 0.018 0.000 0.980 53 N HN 0.555 nan 8.380 nan 0.000 0.430 54 D N 0.328 120.744 120.400 0.028 0.000 2.240 54 D HA 0.078 4.717 4.640 -0.001 0.000 0.206 54 D C 0.110 176.427 176.300 0.029 0.000 0.963 54 D CA 0.909 54.925 54.000 0.026 0.000 0.863 54 D CB 0.354 41.167 40.800 0.022 0.000 0.973 54 D HN 0.137 nan 8.370 nan 0.000 0.501 55 K N 0.697 121.121 120.400 0.039 0.000 2.339 55 K HA 0.501 4.820 4.320 -0.001 0.000 0.264 55 K C -0.598 176.041 176.600 0.066 0.000 0.986 55 K CA -0.301 56.014 56.287 0.046 0.000 0.866 55 K CB 2.228 34.756 32.500 0.047 0.000 1.103 55 K HN -0.103 nan 8.250 nan 0.000 0.441 56 I N 5.421 126.041 120.570 0.083 0.000 2.410 56 I HA 0.268 4.438 4.170 -0.001 0.000 0.286 56 I C -2.283 173.915 176.117 0.136 0.000 1.009 56 I CA -2.653 58.729 61.300 0.135 0.000 1.111 56 I CB 2.013 40.133 38.000 0.201 0.000 1.262 56 I HN 0.323 nan 8.210 nan 0.000 0.443 57 P HA 0.144 nan 4.420 nan 0.000 0.271 57 P C -0.671 176.691 177.300 0.102 0.000 1.226 57 P CA 0.016 63.182 63.100 0.111 0.000 0.765 57 P CB 1.089 32.839 31.700 0.084 0.000 0.835 58 V N 0.075 120.051 119.914 0.102 0.000 3.160 58 V HA 0.969 5.088 4.120 -0.001 0.000 0.310 58 V C -0.966 175.213 176.094 0.141 0.000 1.181 58 V CA -1.587 60.717 62.300 0.006 0.000 1.047 58 V CB 1.781 33.535 31.823 -0.116 0.000 1.068 58 V HN 0.600 nan 8.190 nan 0.000 0.441 59 A N 2.282 125.155 122.820 0.089 0.000 2.342 59 A HA 0.901 5.220 4.320 -0.001 0.000 0.323 59 A C -0.899 176.781 177.584 0.161 0.000 1.125 59 A CA -0.718 51.449 52.037 0.216 0.000 0.785 59 A CB 1.298 20.408 19.000 0.183 0.000 1.221 59 A HN 1.022 nan 8.150 nan 0.000 0.463 60 L N 3.054 124.397 121.223 0.200 0.000 2.318 60 L HA 0.592 4.931 4.340 -0.001 0.000 0.277 60 L C 0.668 177.586 176.870 0.080 0.000 1.008 60 L CA -0.338 54.513 54.840 0.018 0.000 0.846 60 L CB 1.523 43.376 42.059 -0.343 0.000 1.220 60 L HN 0.854 nan 8.230 nan 0.000 0.423 61 G N 3.112 111.844 108.800 -0.113 0.000 2.537 61 G HA2 0.713 4.672 3.960 -0.001 0.000 0.323 61 G HA3 0.713 4.672 3.960 -0.001 0.000 0.323 61 G C -0.654 174.037 174.900 -0.350 0.000 1.207 61 G CA -0.815 43.857 45.100 -0.713 0.000 0.976 61 G HN 0.305 nan 8.290 nan 0.000 0.487 62 L N 1.125 122.079 121.223 -0.448 0.000 2.326 62 L HA 0.238 4.577 4.340 -0.001 0.000 0.278 62 L C 1.919 178.608 176.870 -0.302 0.000 1.092 62 L CA -0.638 53.963 54.840 -0.399 0.000 0.810 62 L CB 1.569 43.396 42.059 -0.386 0.000 1.153 62 L HN 0.770 nan 8.230 nan 0.000 0.439 63 K N 2.534 122.781 120.400 -0.254 0.000 2.034 63 K HA -0.208 4.111 4.320 -0.001 0.000 0.214 63 K C 1.139 177.664 176.600 -0.124 0.000 1.051 63 K CA 2.087 58.282 56.287 -0.154 0.000 0.931 63 K CB 0.207 32.631 32.500 -0.126 0.000 0.715 63 K HN 0.699 nan 8.250 nan 0.000 0.446 64 E N -0.228 119.891 120.200 -0.135 0.000 2.472 64 E HA 0.038 4.387 4.350 -0.001 0.000 0.196 64 E C -0.212 176.330 176.600 -0.098 0.000 1.033 64 E CA 0.158 56.500 56.400 -0.098 0.000 0.886 64 E CB 0.618 30.262 29.700 -0.092 0.000 0.944 64 E HN 0.215 nan 8.360 nan 0.000 0.492 65 K N 2.209 122.525 120.400 -0.139 0.000 2.203 65 K HA 0.202 4.521 4.320 -0.001 0.000 0.251 65 K C -0.139 176.374 176.600 -0.144 0.000 0.944 65 K CA -0.720 55.485 56.287 -0.138 0.000 0.829 65 K CB 0.963 33.355 32.500 -0.180 0.000 1.125 65 K HN -0.055 nan 8.250 nan 0.000 0.430 66 N N 4.063 122.719 118.700 -0.073 0.000 3.210 66 N HA 0.031 4.770 4.740 -0.001 0.000 0.314 66 N C -0.877 174.615 175.510 -0.029 0.000 1.291 66 N CA 0.184 53.232 53.050 -0.003 0.000 1.202 66 N CB -0.300 38.214 38.487 0.045 0.000 1.475 66 N HN 0.401 nan 8.380 nan 0.000 0.554 67 L N 1.256 122.373 121.223 -0.177 0.000 2.409 67 L HA 0.465 4.805 4.340 -0.001 0.000 0.272 67 L C -1.181 175.485 176.870 -0.341 0.000 0.980 67 L CA -0.927 53.830 54.840 -0.140 0.000 0.826 67 L CB 1.308 43.267 42.059 -0.168 0.000 1.268 67 L HN 0.085 nan 8.230 nan 0.000 0.407 68 Y N 2.284 122.591 120.300 0.012 0.000 2.499 68 Y HA 0.486 5.035 4.550 -0.002 0.000 0.347 68 Y C -0.371 175.674 175.900 0.241 0.000 0.987 68 Y CA -0.874 57.275 58.100 0.082 0.000 1.044 68 Y CB 2.112 40.532 38.460 -0.066 0.000 1.245 68 Y HN 0.275 nan 8.280 nan 0.000 0.461 69 L N 2.815 124.271 121.223 0.389 0.000 2.416 69 L HA 0.440 4.779 4.340 -0.001 0.000 0.272 69 L C 0.160 177.365 176.870 0.557 0.000 1.161 69 L CA 0.304 55.371 54.840 0.378 0.000 0.845 69 L CB 0.511 42.691 42.059 0.203 0.000 1.119 69 L HN 0.720 nan 8.230 nan 0.000 0.464 70 S N 1.159 117.076 115.700 0.361 0.000 2.579 70 S HA 0.690 5.160 4.470 -0.001 0.000 0.272 70 S C -1.155 173.498 174.600 0.088 0.000 1.141 70 S CA -0.957 57.303 58.200 0.100 0.000 0.843 70 S CB 1.410 64.443 63.200 -0.278 0.000 1.122 70 S HN 0.483 nan 8.310 nan 0.000 0.468 71 C N 2.442 121.727 119.300 -0.026 0.000 2.298 71 C HA 0.913 5.372 4.460 -0.001 0.000 0.323 71 C C 0.135 175.195 174.990 0.117 0.000 1.284 71 C CA -0.412 58.658 59.018 0.088 0.000 1.577 71 C CB -0.101 27.722 27.740 0.139 0.000 2.249 71 C HN 0.960 nan 8.230 nan 0.000 0.497 72 V N 1.903 121.859 119.914 0.070 0.000 3.114 72 V HA 0.653 4.772 4.120 -0.001 0.000 0.308 72 V C -0.773 175.277 176.094 -0.074 0.000 1.168 72 V CA -0.926 61.405 62.300 0.052 0.000 1.015 72 V CB 1.428 33.233 31.823 -0.029 0.000 1.050 72 V HN 0.700 nan 8.190 nan 0.000 0.433 73 L N 2.063 123.256 121.223 -0.050 0.000 2.397 73 L HA 0.540 4.879 4.340 -0.001 0.000 0.271 73 L C 0.191 176.988 176.870 -0.122 0.000 1.148 73 L CA -0.044 54.690 54.840 -0.177 0.000 0.825 73 L CB 1.029 43.028 42.059 -0.100 0.000 1.117 73 L HN 0.734 nan 8.230 nan 0.000 0.456 74 K N 3.073 123.391 120.400 -0.137 0.000 2.690 74 K HA 0.199 4.519 4.320 -0.001 0.000 0.243 74 K C -1.347 175.201 176.600 -0.086 0.000 0.982 74 K CA -0.637 55.596 56.287 -0.090 0.000 0.955 74 K CB 1.260 33.718 32.500 -0.071 0.000 1.185 74 K HN 0.511 nan 8.250 nan 0.000 0.467 75 D N 2.510 122.869 120.400 -0.068 0.000 2.809 75 D HA -0.154 4.486 4.640 -0.001 0.000 0.234 75 D C -0.747 175.511 176.300 -0.069 0.000 1.111 75 D CA 1.259 55.225 54.000 -0.056 0.000 0.726 75 D CB -1.031 39.743 40.800 -0.044 0.000 1.089 75 D HN 0.887 nan 8.370 nan 0.000 0.436 76 D N -1.411 118.939 120.400 -0.084 0.000 2.870 76 D HA -0.227 4.412 4.640 -0.001 0.000 0.228 76 D C 0.050 176.262 176.300 -0.146 0.000 1.147 76 D CA 1.209 55.153 54.000 -0.094 0.000 0.757 76 D CB -0.728 40.041 40.800 -0.051 0.000 1.091 76 D HN 0.525 nan 8.370 nan 0.000 0.429 77 K N -0.503 119.763 120.400 -0.223 0.000 2.523 77 K HA 0.441 4.760 4.320 -0.001 0.000 0.257 77 K C -2.955 173.304 176.600 -0.569 0.000 0.932 77 K CA -1.731 54.340 56.287 -0.360 0.000 0.812 77 K CB 2.820 35.190 32.500 -0.216 0.000 1.326 77 K HN -0.269 nan 8.250 nan 0.000 0.433 78 P HA 0.112 nan 4.420 nan 0.000 0.271 78 P C -1.065 175.882 177.300 -0.589 0.000 1.220 78 P CA 0.015 62.334 63.100 -1.301 0.000 0.768 78 P CB 0.729 31.133 31.700 -2.160 0.000 0.848 79 T N 3.253 117.609 114.554 -0.330 0.000 2.912 79 T HA 0.402 4.751 4.350 -0.001 0.000 0.299 79 T C -0.875 173.839 174.700 0.023 0.000 1.052 79 T CA -0.477 61.578 62.100 -0.075 0.000 0.996 79 T CB 0.932 69.763 68.868 -0.061 0.000 1.070 79 T HN 0.102 nan 8.240 nan 0.000 0.465 80 L N 4.311 125.605 121.223 0.118 0.000 2.305 80 L HA 0.586 4.925 4.340 -0.001 0.000 0.281 80 L C -0.050 176.902 176.870 0.136 0.000 1.085 80 L CA 0.349 55.287 54.840 0.163 0.000 0.813 80 L CB 0.466 42.636 42.059 0.184 0.000 1.157 80 L HN 0.816 nan 8.230 nan 0.000 0.436 81 Q N 3.895 123.781 119.800 0.142 0.000 2.615 81 Q HA 0.610 4.949 4.340 -0.001 0.000 0.298 81 Q C -1.685 174.427 176.000 0.186 0.000 1.023 81 Q CA -1.063 54.823 55.803 0.138 0.000 0.768 81 Q CB 1.652 30.445 28.738 0.091 0.000 1.500 81 Q HN 0.556 nan 8.270 nan 0.000 0.441 82 L N 0.990 122.349 121.223 0.227 0.000 2.295 82 L HA 0.561 4.900 4.340 -0.001 0.000 0.285 82 L C -0.432 176.657 176.870 0.364 0.000 1.035 82 L CA -0.414 54.587 54.840 0.268 0.000 0.806 82 L CB 1.687 43.868 42.059 0.203 0.000 1.214 82 L HN 0.770 nan 8.230 nan 0.000 0.426 83 E N 1.544 121.950 120.200 0.343 0.000 2.288 83 E HA 0.407 4.756 4.350 -0.001 0.000 0.268 83 E C -1.260 175.528 176.600 0.314 0.000 0.885 83 E CA -0.597 56.005 56.400 0.336 0.000 0.767 83 E CB 2.098 31.987 29.700 0.315 0.000 1.220 83 E HN 0.503 nan 8.360 nan 0.000 0.427 84 S N 1.292 117.165 115.700 0.288 0.000 2.586 84 S HA 0.465 4.934 4.470 -0.001 0.000 0.274 84 S C -0.426 174.231 174.600 0.095 0.000 1.281 84 S CA -0.646 57.663 58.200 0.181 0.000 1.035 84 S CB 1.185 64.506 63.200 0.202 0.000 0.962 84 S HN 0.434 nan 8.310 nan 0.000 0.512 85 V N -0.349 119.571 119.914 0.010 0.000 3.130 85 V HA 0.566 4.685 4.120 -0.001 0.000 0.310 85 V C -0.561 175.547 176.094 0.023 0.000 1.158 85 V CA -1.245 60.980 62.300 -0.125 0.000 1.029 85 V CB 1.815 33.187 31.823 -0.753 0.000 1.057 85 V HN 0.718 nan 8.190 nan 0.000 0.436 86 D N 3.564 124.041 120.400 0.129 0.000 2.434 86 D HA 0.179 4.818 4.640 -0.001 0.000 0.252 86 D C -1.375 175.041 176.300 0.194 0.000 1.185 86 D CA -1.109 52.987 54.000 0.160 0.000 0.886 86 D CB 2.032 42.937 40.800 0.176 0.000 1.148 86 D HN 0.559 nan 8.370 nan 0.000 0.483 87 P HA -0.108 nan 4.420 nan 0.000 0.225 87 P C 0.611 177.977 177.300 0.111 0.000 1.148 87 P CA 0.945 64.114 63.100 0.115 0.000 0.779 87 P CB 0.399 32.141 31.700 0.069 0.000 0.780 88 K N -0.492 119.965 120.400 0.095 0.000 2.323 88 K HA 0.100 4.419 4.320 -0.001 0.000 0.197 88 K C 1.619 178.236 176.600 0.027 0.000 1.043 88 K CA 0.588 56.908 56.287 0.055 0.000 0.997 88 K CB -0.058 32.463 32.500 0.035 0.000 0.807 88 K HN 0.217 nan 8.250 nan 0.000 0.497 89 N N -0.557 118.160 118.700 0.028 0.000 2.299 89 N HA 0.040 4.779 4.740 -0.001 0.000 0.187 89 N C -0.633 174.643 175.510 -0.390 0.000 1.099 89 N CA 0.106 53.056 53.050 -0.167 0.000 0.867 89 N CB 0.446 38.791 38.487 -0.236 0.000 0.974 89 N HN 0.019 nan 8.380 nan 0.000 0.477 90 Y N 0.742 121.007 120.300 -0.058 0.000 2.536 90 Y HA 0.418 4.967 4.550 -0.002 0.000 0.347 90 Y C -1.977 173.924 175.900 0.001 0.000 1.000 90 Y CA -2.128 55.917 58.100 -0.091 0.000 1.051 90 Y CB 1.138 39.482 38.460 -0.193 0.000 1.259 90 Y HN -0.092 nan 8.280 nan 0.000 0.468 91 P HA 0.393 nan 4.420 nan 0.000 0.277 91 P C -1.515 175.749 177.300 -0.060 0.000 1.271 91 P CA -0.616 62.551 63.100 0.112 0.000 0.795 91 P CB 1.467 33.263 31.700 0.159 0.000 1.101 92 K N -1.279 119.046 120.400 -0.124 0.000 2.444 92 K HA 0.554 4.873 4.320 -0.001 0.000 0.252 92 K C 0.982 177.550 176.600 -0.054 0.000 0.993 92 K CA -0.735 55.464 56.287 -0.146 0.000 0.847 92 K CB 1.358 33.707 32.500 -0.251 0.000 1.340 92 K HN 0.198 nan 8.250 nan 0.000 0.446 93 K N 0.633 121.013 120.400 -0.033 0.000 2.116 93 K HA 0.006 4.326 4.320 -0.001 0.000 0.203 93 K C 1.178 177.780 176.600 0.003 0.000 1.052 93 K CA 1.768 58.060 56.287 0.008 0.000 0.952 93 K CB -0.541 31.969 32.500 0.017 0.000 0.729 93 K HN 0.523 nan 8.250 nan 0.000 0.446 94 K N 0.951 121.336 120.400 -0.024 0.000 2.356 94 K HA 0.705 5.024 4.320 -0.001 0.000 0.243 94 K C -0.367 176.223 176.600 -0.017 0.000 1.072 94 K CA -0.558 55.721 56.287 -0.014 0.000 1.014 94 K CB 0.185 32.675 32.500 -0.016 0.000 1.523 94 K HN 0.405 nan 8.250 nan 0.000 0.455 95 M N 1.992 121.604 119.600 0.020 0.000 2.277 95 M HA 0.342 4.821 4.480 -0.001 0.000 0.350 95 M C -0.341 176.046 176.300 0.144 0.000 1.180 95 M CA -0.680 54.667 55.300 0.079 0.000 1.103 95 M CB 1.134 33.775 32.600 0.069 0.000 1.577 95 M HN 0.605 nan 8.290 nan 0.000 0.459 96 E N 2.765 123.128 120.200 0.271 0.000 2.415 96 E HA 0.019 4.368 4.350 -0.001 0.000 0.262 96 E C 0.691 177.351 176.600 0.100 0.000 1.038 96 E CA 0.118 56.629 56.400 0.185 0.000 0.921 96 E CB 0.346 30.182 29.700 0.227 0.000 0.950 96 E HN 0.404 nan 8.360 nan 0.000 0.438 97 K N 2.623 123.001 120.400 -0.036 0.000 2.127 97 K HA -0.256 4.063 4.320 -0.001 0.000 0.208 97 K C 1.753 178.213 176.600 -0.234 0.000 1.047 97 K CA 1.768 57.977 56.287 -0.129 0.000 0.927 97 K CB -0.201 32.192 32.500 -0.178 0.000 0.716 97 K HN 0.574 nan 8.250 nan 0.000 0.450 98 R N -0.763 119.543 120.500 -0.323 0.000 2.200 98 R HA -0.088 4.251 4.340 -0.001 0.000 0.234 98 R C 1.803 177.824 176.300 -0.465 0.000 1.127 98 R CA 1.448 57.283 56.100 -0.441 0.000 0.989 98 R CB -0.577 29.410 30.300 -0.521 0.000 0.869 98 R HN 0.115 nan 8.270 nan 0.000 0.459 99 F N 0.844 120.710 119.950 -0.140 0.000 2.776 99 F HA 0.223 4.749 4.527 -0.001 0.000 0.300 99 F C 0.452 176.179 175.800 -0.121 0.000 1.116 99 F CA -0.490 57.469 58.000 -0.068 0.000 1.375 99 F CB 0.755 39.741 39.000 -0.024 0.000 1.109 99 F HN -0.214 nan 8.300 nan 0.000 0.585 100 V N 1.110 120.956 119.914 -0.115 0.000 2.439 100 V HA 0.226 4.345 4.120 -0.001 0.000 0.282 100 V C -0.430 175.418 176.094 -0.410 0.000 1.039 100 V CA -0.609 61.630 62.300 -0.102 0.000 0.913 100 V CB 1.061 32.853 31.823 -0.053 0.000 0.983 100 V HN -0.079 nan 8.190 nan 0.000 0.460 101 F N 2.129 122.128 119.950 0.082 0.000 2.561 101 F HA 0.490 5.016 4.527 -0.001 0.000 0.321 101 F C 0.386 176.245 175.800 0.098 0.000 1.065 101 F CA -0.793 57.271 58.000 0.107 0.000 0.934 101 F CB 1.604 40.715 39.000 0.185 0.000 1.215 101 F HN 0.389 nan 8.300 nan 0.000 0.471 102 N N 1.521 120.367 118.700 0.243 0.000 2.437 102 N HA 0.213 4.952 4.740 -0.001 0.000 0.259 102 N C -1.037 174.530 175.510 0.095 0.000 0.983 102 N CA -0.828 52.303 53.050 0.135 0.000 0.937 102 N CB 1.203 39.738 38.487 0.079 0.000 1.122 102 N HN 0.430 nan 8.380 nan 0.000 0.499 103 K N 4.061 124.476 120.400 0.025 0.000 2.285 103 K HA 0.301 4.620 4.320 -0.001 0.000 0.286 103 K C -0.965 175.550 176.600 -0.141 0.000 1.072 103 K CA -0.198 55.948 56.287 -0.235 0.000 0.913 103 K CB 0.383 32.801 32.500 -0.136 0.000 1.067 103 K HN 0.516 nan 8.250 nan 0.000 0.479 104 I N 4.189 124.647 120.570 -0.186 0.000 2.378 104 I HA 0.179 4.349 4.170 -0.001 0.000 0.291 104 I C -0.242 175.820 176.117 -0.092 0.000 0.992 104 I CA -0.800 60.457 61.300 -0.072 0.000 1.154 104 I CB 1.872 39.874 38.000 0.003 0.000 1.315 104 I HN 0.566 nan 8.210 nan 0.000 0.448 105 E N 6.969 127.142 120.200 -0.045 0.000 2.200 105 E HA 0.520 4.869 4.350 -0.001 0.000 0.283 105 E C -0.700 175.889 176.600 -0.018 0.000 1.015 105 E CA -0.247 56.136 56.400 -0.029 0.000 0.819 105 E CB 1.873 31.573 29.700 0.000 0.000 1.081 105 E HN 0.452 nan 8.360 nan 0.000 0.397 106 I N 3.690 124.247 120.570 -0.022 0.000 2.649 106 I HA 0.120 4.289 4.170 -0.001 0.000 0.275 106 I C -0.912 175.195 176.117 -0.017 0.000 1.153 106 I CA -0.616 60.672 61.300 -0.020 0.000 1.069 106 I CB 0.788 38.769 38.000 -0.033 0.000 1.227 106 I HN 0.509 nan 8.210 nan 0.000 0.505 107 N N 4.177 122.873 118.700 -0.007 0.000 2.648 107 N HA -0.224 4.515 4.740 -0.001 0.000 0.265 107 N C 0.396 175.907 175.510 0.001 0.000 1.100 107 N CA 0.928 53.976 53.050 -0.003 0.000 0.715 107 N CB -0.834 37.649 38.487 -0.008 0.000 0.881 107 N HN 0.785 nan 8.380 nan 0.000 0.548 108 N N -2.385 116.322 118.700 0.012 0.000 2.946 108 N HA -0.246 4.494 4.740 -0.001 0.000 0.228 108 N C -0.628 174.896 175.510 0.024 0.000 0.873 108 N CA 2.050 55.114 53.050 0.024 0.000 1.029 108 N CB -0.478 38.026 38.487 0.027 0.000 1.047 108 N HN 0.703 nan 8.380 nan 0.000 0.612 109 K N 0.214 120.618 120.400 0.007 0.000 2.166 109 K HA 0.662 4.981 4.320 -0.001 0.000 0.245 109 K C -0.266 176.329 176.600 -0.008 0.000 0.967 109 K CA -0.657 55.633 56.287 0.006 0.000 0.863 109 K CB 1.713 34.203 32.500 -0.017 0.000 1.107 109 K HN -0.036 nan 8.250 nan 0.000 0.436 110 L N 1.253 122.481 121.223 0.009 0.000 2.333 110 L HA 0.514 4.853 4.340 -0.001 0.000 0.269 110 L C -0.409 176.428 176.870 -0.055 0.000 1.010 110 L CA -0.845 53.935 54.840 -0.100 0.000 0.818 110 L CB 1.784 43.735 42.059 -0.180 0.000 1.306 110 L HN 0.582 nan 8.230 nan 0.000 0.430 111 E N 1.345 121.421 120.200 -0.207 0.000 2.292 111 E HA 0.478 4.827 4.350 -0.001 0.000 0.272 111 E C -1.756 174.699 176.600 -0.242 0.000 0.881 111 E CA -0.535 55.855 56.400 -0.016 0.000 0.754 111 E CB 2.731 32.465 29.700 0.057 0.000 1.201 111 E HN 0.266 nan 8.360 nan 0.000 0.425 112 F N 1.634 121.728 119.950 0.239 0.000 2.382 112 F HA 0.250 4.777 4.527 -0.002 0.000 0.361 112 F C 0.411 176.385 175.800 0.290 0.000 1.109 112 F CA -0.598 57.493 58.000 0.152 0.000 1.031 112 F CB 1.382 40.277 39.000 -0.175 0.000 1.234 112 F HN 0.340 nan 8.300 nan 0.000 0.445 113 E N 1.767 122.167 120.200 0.334 0.000 2.204 113 E HA 0.323 4.672 4.350 -0.001 0.000 0.276 113 E C -0.453 176.247 176.600 0.166 0.000 0.974 113 E CA -0.562 55.839 56.400 0.002 0.000 0.815 113 E CB 1.515 31.159 29.700 -0.094 0.000 1.119 113 E HN 0.477 nan 8.360 nan 0.000 0.393 114 S N 2.536 118.288 115.700 0.087 0.000 2.531 114 S HA 0.219 4.688 4.470 -0.001 0.000 0.279 114 S C 0.843 175.366 174.600 -0.129 0.000 1.305 114 S CA 0.255 58.407 58.200 -0.081 0.000 1.058 114 S CB 1.131 64.377 63.200 0.077 0.000 0.899 114 S HN 0.608 nan 8.310 nan 0.000 0.493 115 A N 3.913 126.596 122.820 -0.228 0.000 1.968 115 A HA -0.013 4.307 4.320 -0.001 0.000 0.217 115 A C 2.049 179.492 177.584 -0.236 0.000 1.169 115 A CA 1.436 53.369 52.037 -0.174 0.000 0.638 115 A CB -0.682 18.221 19.000 -0.161 0.000 0.812 115 A HN 0.832 nan 8.150 nan 0.000 0.446 116 Q N -1.194 118.382 119.800 -0.372 0.000 2.137 116 Q HA 0.091 4.430 4.340 -0.001 0.000 0.198 116 Q C -0.581 174.928 176.000 -0.817 0.000 0.960 116 Q CA 1.023 56.439 55.803 -0.645 0.000 0.847 116 Q CB -0.074 28.145 28.738 -0.865 0.000 0.915 116 Q HN 0.542 nan 8.270 nan 0.000 0.448 117 F N 1.284 121.159 119.950 -0.124 0.000 2.443 117 F HA 0.441 4.968 4.527 -0.001 0.000 0.369 117 F C -2.144 173.699 175.800 0.071 0.000 1.090 117 F CA -2.829 55.122 58.000 -0.082 0.000 1.129 117 F CB 1.403 40.232 39.000 -0.285 0.000 1.367 117 F HN -0.100 nan 8.300 nan 0.000 0.465 118 P HA -0.019 nan 4.420 nan 0.000 0.263 118 P C -0.137 177.287 177.300 0.207 0.000 1.175 118 P CA 0.772 63.947 63.100 0.124 0.000 0.761 118 P CB 0.269 32.024 31.700 0.092 0.000 0.794 119 N N -1.302 117.409 118.700 0.019 0.000 2.828 119 N HA -0.201 4.538 4.740 -0.001 0.000 0.248 119 N C -1.086 174.303 175.510 -0.202 0.000 1.044 119 N CA 0.638 53.655 53.050 -0.055 0.000 0.851 119 N CB -1.586 36.959 38.487 0.097 0.000 1.136 119 N HN 0.455 nan 8.380 nan 0.000 0.572 120 W N 0.781 121.928 121.300 -0.255 0.000 2.391 120 W HA 0.589 5.249 4.660 -0.002 0.000 0.311 120 W C -0.096 176.223 176.519 -0.332 0.000 1.087 120 W CA -0.262 57.022 57.345 -0.102 0.000 1.209 120 W CB 0.419 29.898 29.460 0.031 0.000 1.273 120 W HN -0.050 nan 8.180 nan 0.000 0.482 121 Y N 2.510 122.967 120.300 0.261 0.000 2.524 121 Y HA 0.497 5.046 4.550 -0.002 0.000 0.344 121 Y C 0.493 176.497 175.900 0.173 0.000 1.012 121 Y CA -1.482 56.756 58.100 0.229 0.000 1.068 121 Y CB 1.141 39.671 38.460 0.117 0.000 1.249 121 Y HN 0.059 nan 8.280 nan 0.000 0.468 122 I N 2.424 123.178 120.570 0.307 0.000 2.598 122 I HA 0.079 4.248 4.170 -0.001 0.000 0.284 122 I C -0.219 175.975 176.117 0.130 0.000 1.140 122 I CA 0.851 62.199 61.300 0.081 0.000 1.420 122 I CB 0.143 38.022 38.000 -0.203 0.000 1.387 122 I HN 0.543 nan 8.210 nan 0.000 0.553 123 S N 3.494 119.085 115.700 -0.181 0.000 2.595 123 S HA 0.695 5.164 4.470 -0.001 0.000 0.281 123 S C -0.226 174.116 174.600 -0.431 0.000 1.117 123 S CA -0.846 57.152 58.200 -0.337 0.000 0.873 123 S CB 2.244 64.976 63.200 -0.780 0.000 1.108 123 S HN 0.742 nan 8.310 nan 0.000 0.477 124 T N -1.683 112.787 114.554 -0.141 0.000 2.907 124 T HA 0.768 5.117 4.350 -0.001 0.000 0.290 124 T C -0.157 174.673 174.700 0.217 0.000 1.066 124 T CA -0.771 61.369 62.100 0.065 0.000 1.012 124 T CB 1.631 70.552 68.868 0.087 0.000 1.184 124 T HN 0.458 nan 8.240 nan 0.000 0.522 125 S N -0.625 115.253 115.700 0.296 0.000 2.654 125 S HA 0.278 4.747 4.470 -0.001 0.000 0.283 125 S C 1.029 175.695 174.600 0.110 0.000 1.180 125 S CA -0.426 57.913 58.200 0.231 0.000 1.021 125 S CB 1.484 64.810 63.200 0.210 0.000 1.018 125 S HN 0.822 nan 8.310 nan 0.000 0.532 126 Q N 1.955 121.807 119.800 0.087 0.000 2.172 126 Q HA 0.281 4.620 4.340 -0.001 0.000 0.200 126 Q C 0.616 176.661 176.000 0.075 0.000 0.964 126 Q CA 1.212 57.052 55.803 0.063 0.000 0.855 126 Q CB -0.288 28.480 28.738 0.050 0.000 0.918 126 Q HN 0.791 nan 8.270 nan 0.000 0.444 127 A N 0.507 123.369 122.820 0.069 0.000 2.304 127 A HA 0.255 4.574 4.320 -0.001 0.000 0.271 127 A C -0.199 177.430 177.584 0.075 0.000 1.091 127 A CA -0.588 51.490 52.037 0.068 0.000 0.812 127 A CB 0.340 19.369 19.000 0.048 0.000 1.056 127 A HN 0.169 nan 8.150 nan 0.000 0.489 128 E N 1.121 121.371 120.200 0.084 0.000 2.390 128 E HA 0.043 4.392 4.350 -0.001 0.000 0.261 128 E C 0.074 176.708 176.600 0.058 0.000 1.076 128 E CA 0.033 56.482 56.400 0.082 0.000 0.905 128 E CB 0.299 30.053 29.700 0.090 0.000 0.984 128 E HN 0.690 nan 8.360 nan 0.000 0.427 129 N N 0.375 119.104 118.700 0.049 0.000 2.741 129 N HA -0.170 4.569 4.740 -0.001 0.000 0.251 129 N C -0.580 174.958 175.510 0.048 0.000 1.112 129 N CA 0.743 53.819 53.050 0.043 0.000 0.750 129 N CB -0.395 38.114 38.487 0.037 0.000 1.119 129 N HN 0.340 nan 8.380 nan 0.000 0.561 130 M N 0.177 119.814 119.600 0.062 0.000 2.478 130 M HA 0.426 4.905 4.480 -0.001 0.000 0.327 130 M C -2.079 174.288 176.300 0.111 0.000 1.187 130 M CA -1.982 53.361 55.300 0.072 0.000 1.022 130 M CB 0.339 32.982 32.600 0.071 0.000 1.629 130 M HN -0.223 nan 8.290 nan 0.000 0.461 131 P HA 0.134 nan 4.420 nan 0.000 0.269 131 P C -0.458 177.013 177.300 0.285 0.000 1.215 131 P CA -0.389 62.806 63.100 0.158 0.000 0.780 131 P CB 0.335 32.114 31.700 0.132 0.000 0.898 132 V N 3.713 123.763 119.914 0.228 0.000 2.583 132 V HA 0.361 4.480 4.120 -0.001 0.000 0.287 132 V C 0.265 176.529 176.094 0.283 0.000 1.051 132 V CA 0.508 62.931 62.300 0.205 0.000 1.010 132 V CB -0.601 31.277 31.823 0.091 0.000 0.988 132 V HN 0.527 nan 8.190 nan 0.000 0.478 133 F N 3.504 123.523 119.950 0.114 0.000 2.692 133 F HA 0.787 5.314 4.527 -0.001 0.000 0.320 133 F C -1.239 174.673 175.800 0.186 0.000 1.123 133 F CA -1.822 56.257 58.000 0.131 0.000 0.961 133 F CB 1.386 40.458 39.000 0.120 0.000 1.383 133 F HN 0.265 nan 8.300 nan 0.000 0.483 134 L N 1.828 123.228 121.223 0.295 0.000 2.264 134 L HA 0.784 5.123 4.340 -0.001 0.000 0.289 134 L C -0.030 177.162 176.870 0.536 0.000 1.044 134 L CA -0.033 55.008 54.840 0.335 0.000 0.807 134 L CB 0.750 43.018 42.059 0.349 0.000 1.192 134 L HN 0.947 nan 8.230 nan 0.000 0.425 135 G N 2.173 111.159 108.800 0.310 0.000 2.448 135 G HA2 0.494 4.453 3.960 -0.001 0.000 0.324 135 G HA3 0.494 4.453 3.960 -0.001 0.000 0.324 135 G C 0.336 175.098 174.900 -0.230 0.000 1.203 135 G CA -0.193 45.038 45.100 0.219 0.000 0.954 135 G HN 0.761 nan 8.290 nan 0.000 0.480 136 G N -0.227 108.034 108.800 -0.898 0.000 3.126 136 G HA2 0.350 4.310 3.960 -0.001 0.000 0.224 136 G HA3 0.350 4.310 3.960 -0.001 0.000 0.224 136 G C 0.359 174.929 174.900 -0.550 0.000 1.142 136 G CA 0.219 44.456 45.100 -1.439 0.000 0.759 136 G HN 0.643 nan 8.290 nan 0.000 0.550 137 T N 0.801 115.194 114.554 -0.268 0.000 2.812 137 T HA 0.487 4.836 4.350 -0.001 0.000 0.282 137 T C -0.550 174.098 174.700 -0.087 0.000 0.990 137 T CA -0.475 61.545 62.100 -0.132 0.000 0.960 137 T CB 2.294 71.109 68.868 -0.089 0.000 0.948 137 T HN 0.010 nan 8.240 nan 0.000 0.438 138 K N 1.459 121.795 120.400 -0.107 0.000 2.182 138 K HA 0.714 5.033 4.320 -0.001 0.000 0.262 138 K C -0.037 176.502 176.600 -0.103 0.000 0.957 138 K CA -0.738 55.454 56.287 -0.159 0.000 0.842 138 K CB 1.876 34.215 32.500 -0.268 0.000 1.099 138 K HN 0.922 nan 8.250 nan 0.000 0.438 139 G N 1.105 109.850 108.800 -0.091 0.000 3.305 139 G HA2 0.192 4.151 3.960 -0.001 0.000 0.649 139 G HA3 0.192 4.151 3.960 -0.001 0.000 0.649 139 G C 0.108 174.982 174.900 -0.043 0.000 1.255 139 G CA -0.740 44.323 45.100 -0.063 0.000 1.137 139 G HN 0.854 nan 8.290 nan 0.000 0.535 140 G N 0.494 109.269 108.800 -0.041 0.000 2.447 140 G HA2 0.216 4.175 3.960 -0.001 0.000 0.257 140 G HA3 0.216 4.175 3.960 -0.001 0.000 0.257 140 G C 0.429 175.320 174.900 -0.015 0.000 0.220 140 G CA 2.022 47.104 45.100 -0.028 0.000 1.103 140 G HN 1.708 nan 8.290 nan 0.000 0.502 141 Q N 0.758 120.553 119.800 -0.009 0.000 2.166 141 Q HA -0.033 4.306 4.340 -0.001 0.000 0.178 141 Q C -0.799 175.223 176.000 0.037 0.000 0.497 141 Q CA -0.218 55.595 55.803 0.015 0.000 0.807 141 Q CB -0.179 28.567 28.738 0.014 0.000 0.808 141 Q HN 0.469 nan 8.270 nan 0.000 0.240 142 D N 1.542 121.980 120.400 0.064 0.000 2.283 142 D HA 0.393 5.032 4.640 -0.001 0.000 0.248 142 D C -0.346 175.955 176.300 0.002 0.000 1.072 142 D CA 0.060 54.125 54.000 0.107 0.000 0.929 142 D CB 0.905 41.857 40.800 0.254 0.000 1.182 142 D HN 0.288 nan 8.370 nan 0.000 0.433 143 I N 0.625 121.175 120.570 -0.034 0.000 2.396 143 I HA 0.096 4.266 4.170 -0.001 0.000 0.292 143 I C 1.379 177.386 176.117 -0.183 0.000 0.999 143 I CA -0.092 61.122 61.300 -0.143 0.000 1.310 143 I CB 1.253 39.143 38.000 -0.184 0.000 1.404 143 I HN 0.409 nan 8.210 nan 0.000 0.496 144 T N -0.960 113.471 114.554 -0.205 0.000 3.043 144 T HA 0.206 4.556 4.350 -0.001 0.000 0.272 144 T C -0.220 174.403 174.700 -0.128 0.000 0.990 144 T CA -0.523 61.516 62.100 -0.102 0.000 0.897 144 T CB -0.385 68.386 68.868 -0.162 0.000 1.111 144 T HN 0.612 nan 8.240 nan 0.000 0.529 145 D N 0.622 120.796 120.400 -0.376 0.000 2.248 145 D HA 0.644 5.283 4.640 -0.001 0.000 0.246 145 D C -0.859 175.024 176.300 -0.695 0.000 1.027 145 D CA -0.815 52.987 54.000 -0.330 0.000 0.853 145 D CB 0.933 41.649 40.800 -0.140 0.000 1.243 145 D HN 0.188 nan 8.370 nan 0.000 0.462 146 F N -0.579 119.382 119.950 0.018 0.000 2.664 146 F HA 0.692 5.218 4.527 -0.002 0.000 0.329 146 F C 0.453 176.269 175.800 0.027 0.000 1.090 146 F CA -0.846 57.175 58.000 0.035 0.000 0.978 146 F CB 2.316 41.387 39.000 0.117 0.000 1.378 146 F HN 0.442 nan 8.300 nan 0.000 0.495 147 T N -0.709 113.981 114.554 0.227 0.000 2.924 147 T HA 0.707 5.056 4.350 -0.001 0.000 0.291 147 T C -0.864 173.919 174.700 0.138 0.000 1.045 147 T CA -0.799 61.384 62.100 0.139 0.000 1.015 147 T CB 1.994 70.914 68.868 0.086 0.000 1.103 147 T HN 0.740 nan 8.240 nan 0.000 0.496 148 M N 1.569 121.214 119.600 0.075 0.000 2.535 148 M HA 0.609 5.088 4.480 -0.001 0.000 0.314 148 M C -1.877 174.394 176.300 -0.050 0.000 1.153 148 M CA -0.574 54.713 55.300 -0.022 0.000 0.924 148 M CB 2.047 34.598 32.600 -0.082 0.000 1.710 148 M HN 0.694 nan 8.290 nan 0.000 0.451 149 Q N 2.995 122.744 119.800 -0.086 0.000 2.337 149 Q HA 0.541 4.880 4.340 -0.001 0.000 0.270 149 Q C -1.696 174.258 176.000 -0.077 0.000 1.043 149 Q CA -0.237 55.573 55.803 0.012 0.000 0.794 149 Q CB 1.905 30.680 28.738 0.062 0.000 1.281 149 Q HN 0.582 nan 8.270 nan 0.000 0.446 150 F N 1.071 121.061 119.950 0.067 0.000 2.399 150 F HA 0.562 5.089 4.527 0.000 0.000 0.342 150 F C 0.592 176.423 175.800 0.052 0.000 1.106 150 F CA -0.778 57.261 58.000 0.066 0.000 1.196 150 F CB 0.823 39.861 39.000 0.063 0.000 1.163 150 F HN 0.330 nan 8.300 nan 0.000 0.547 151 V N -0.757 119.281 119.914 0.207 0.000 3.040 151 V HA 0.709 4.828 4.120 -0.001 0.000 0.312 151 V C -0.323 175.846 176.094 0.124 0.000 1.115 151 V CA -0.887 61.488 62.300 0.125 0.000 0.998 151 V CB 1.553 33.418 31.823 0.071 0.000 1.042 151 V HN 0.721 nan 8.190 nan 0.000 0.433 152 S N 1.584 117.336 115.700 0.086 0.000 2.601 152 S HA 0.618 5.087 4.470 -0.001 0.000 0.271 152 S C 0.146 174.781 174.600 0.059 0.000 1.305 152 S CA 0.335 58.579 58.200 0.074 0.000 1.022 152 S CB 1.231 64.464 63.200 0.055 0.000 0.940 152 S HN 1.462 nan 8.310 nan 0.000 0.525 153 S N 0.000 115.736 115.700 0.060 0.000 2.498 153 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 153 S CA 0.000 58.229 58.200 0.049 0.000 1.107 153 S CB 0.000 63.235 63.200 0.059 0.000 0.593 153 S HN 0.000 nan 8.310 nan 0.000 0.517