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 3cue_1_G DATA FIRST_RESID 2 DATA SEQUENCE AIETILVINK SGGLIYQRNF TNDEQKLNSN EYLILASTLH GVFAIASQLT DATA SEQUENCE PKALXXXXXX XXXXXIPYIP YVGMXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXDDFFKEPF TNWNKSGLRQ LCTDQFTMFI YQTLTGLKFV AISSSVMXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXNLA IQIADNFLRK VYCLYSDYVM KDPSYSMEMP DATA SEQUENCE IRSNLFDEKV KKMVENLQ 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.585 177.584 0.002 0.000 1.274 2 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 2 A CB 0.000 19.012 19.000 0.020 0.000 0.831 3 I N 1.069 121.617 120.570 -0.035 0.000 2.634 3 I HA 0.192 4.362 4.170 -0.001 0.000 0.284 3 I C 1.405 177.545 176.117 0.038 0.000 1.124 3 I CA 0.509 61.797 61.300 -0.020 0.000 1.417 3 I CB 1.173 39.114 38.000 -0.099 0.000 1.396 3 I HN 0.762 nan 8.210 nan 0.000 0.571 4 E N 1.897 122.038 120.200 -0.097 0.000 2.474 4 E HA 0.201 4.551 4.350 -0.001 0.000 0.215 4 E C -0.329 175.934 176.600 -0.561 0.000 0.867 4 E CA -0.127 56.136 56.400 -0.228 0.000 1.135 4 E CB 0.832 30.469 29.700 -0.105 0.000 1.147 4 E HN 0.552 nan 8.360 nan 0.000 0.534 5 T N 1.905 116.199 114.554 -0.434 0.000 3.032 5 T HA 0.541 4.891 4.350 -0.001 0.000 0.312 5 T C -1.006 173.548 174.700 -0.242 0.000 1.078 5 T CA -0.734 61.112 62.100 -0.423 0.000 1.028 5 T CB 1.682 70.413 68.868 -0.228 0.000 1.091 5 T HN 0.315 nan 8.240 nan 0.000 0.457 6 I N 1.313 121.749 120.570 -0.224 0.000 2.548 6 I HA 0.801 4.971 4.170 -0.001 0.000 0.287 6 I C -1.564 174.501 176.117 -0.086 0.000 1.103 6 I CA -1.413 59.873 61.300 -0.024 0.000 1.049 6 I CB 1.408 39.511 38.000 0.172 0.000 1.232 6 I HN 0.452 nan 8.210 nan 0.000 0.429 7 L N 5.232 126.459 121.223 0.007 0.000 2.354 7 L HA 0.890 5.230 4.340 -0.001 0.000 0.264 7 L C -0.655 176.263 176.870 0.080 0.000 1.008 7 L CA -1.132 53.698 54.840 -0.017 0.000 0.819 7 L CB 1.582 43.622 42.059 -0.032 0.000 1.339 7 L HN 0.402 nan 8.230 nan 0.000 0.420 8 V N 2.290 122.243 119.914 0.065 0.000 2.384 8 V HA 0.513 4.633 4.120 -0.001 0.000 0.287 8 V C 0.051 176.038 176.094 -0.178 0.000 1.020 8 V CA -0.402 61.794 62.300 -0.174 0.000 0.850 8 V CB 1.387 33.072 31.823 -0.230 0.000 0.987 8 V HN 0.646 nan 8.190 nan 0.000 0.436 9 I N 4.059 124.467 120.570 -0.269 0.000 2.315 9 I HA 0.251 4.421 4.170 -0.001 0.000 0.291 9 I C 0.887 176.838 176.117 -0.277 0.000 1.006 9 I CA -0.222 60.950 61.300 -0.213 0.000 1.265 9 I CB 0.930 38.816 38.000 -0.191 0.000 1.387 9 I HN 0.810 nan 8.210 nan 0.000 0.475 10 N N 5.820 124.401 118.700 -0.197 0.000 1.990 10 N HA -0.198 4.542 4.740 -0.001 0.000 0.291 10 N C 1.229 176.592 175.510 -0.244 0.000 1.249 10 N CA 0.267 53.212 53.050 -0.175 0.000 0.808 10 N CB 0.630 39.045 38.487 -0.119 0.000 1.040 10 N HN 0.603 nan 8.380 nan 0.000 0.484 11 K N 1.548 121.832 120.400 -0.193 0.000 2.442 11 K HA -0.170 4.149 4.320 -0.001 0.000 0.200 11 K C 1.123 177.597 176.600 -0.210 0.000 1.045 11 K CA 1.292 57.463 56.287 -0.193 0.000 0.937 11 K CB -0.052 32.379 32.500 -0.114 0.000 0.757 11 K HN 0.488 nan 8.250 nan 0.000 0.474 12 S N -1.434 114.128 115.700 -0.230 0.000 2.559 12 S HA 0.196 4.665 4.470 -0.001 0.000 0.226 12 S C 0.490 174.813 174.600 -0.462 0.000 1.000 12 S CA 0.500 58.553 58.200 -0.245 0.000 0.948 12 S CB 0.660 63.790 63.200 -0.117 0.000 0.870 12 S HN 0.523 nan 8.310 nan 0.000 0.497 13 G N 0.196 108.620 108.800 -0.626 0.000 2.164 13 G HA2 -0.029 3.931 3.960 -0.001 0.000 0.212 13 G HA3 -0.029 3.931 3.960 -0.001 0.000 0.212 13 G C 0.144 174.927 174.900 -0.194 0.000 1.031 13 G CA -0.255 44.444 45.100 -0.669 0.000 0.730 13 G HN 0.992 nan 8.290 nan 0.000 0.501 14 G N -0.884 107.827 108.800 -0.149 0.000 2.542 14 G HA2 0.714 4.673 3.960 -0.001 0.000 0.311 14 G HA3 0.714 4.673 3.960 -0.001 0.000 0.311 14 G C -0.509 174.366 174.900 -0.042 0.000 1.298 14 G CA -0.896 44.170 45.100 -0.057 0.000 0.973 14 G HN 0.976 nan 8.290 nan 0.000 0.487 15 L N 3.364 124.587 121.223 -0.001 0.000 2.369 15 L HA 0.365 4.705 4.340 -0.001 0.000 0.279 15 L C 1.294 178.186 176.870 0.036 0.000 1.108 15 L CA -0.210 54.639 54.840 0.016 0.000 0.852 15 L CB 0.279 42.367 42.059 0.048 0.000 1.169 15 L HN 0.615 nan 8.230 nan 0.000 0.452 16 I N 3.451 124.048 120.570 0.046 0.000 3.172 16 I HA 0.218 4.388 4.170 -0.001 0.000 0.278 16 I C -0.573 175.657 176.117 0.187 0.000 1.174 16 I CA 0.026 61.381 61.300 0.091 0.000 1.445 16 I CB 0.295 38.342 38.000 0.077 0.000 1.175 16 I HN 0.498 nan 8.210 nan 0.000 0.447 17 Y N 2.961 123.266 120.300 0.008 0.000 2.373 17 Y HA 0.567 5.117 4.550 -0.001 0.000 0.336 17 Y C -1.229 174.689 175.900 0.029 0.000 0.979 17 Y CA -1.392 56.739 58.100 0.051 0.000 1.080 17 Y CB 1.003 39.550 38.460 0.145 0.000 1.190 17 Y HN 0.215 nan 8.280 nan 0.000 0.446 18 Q N 5.919 125.483 119.800 -0.394 0.000 2.289 18 Q HA 0.487 4.827 4.340 -0.001 0.000 0.270 18 Q C -1.925 173.707 176.000 -0.614 0.000 1.038 18 Q CA -0.797 54.697 55.803 -0.515 0.000 0.812 18 Q CB 2.119 30.613 28.738 -0.408 0.000 1.300 18 Q HN 0.865 nan 8.270 nan 0.000 0.427 19 R N 3.055 123.208 120.500 -0.578 0.000 2.985 19 R HA 0.322 4.661 4.340 -0.001 0.000 0.259 19 R C -1.464 174.588 176.300 -0.412 0.000 1.815 19 R CA -0.190 55.689 56.100 -0.368 0.000 1.278 19 R CB 0.371 30.533 30.300 -0.230 0.000 1.403 19 R HN 0.581 nan 8.270 nan 0.000 0.534 20 N N 3.746 122.214 118.700 -0.387 0.000 2.422 20 N HA 0.133 4.872 4.740 -0.001 0.000 0.264 20 N C -0.197 175.158 175.510 -0.258 0.000 1.063 20 N CA 0.205 53.006 53.050 -0.414 0.000 0.959 20 N CB 0.534 38.892 38.487 -0.215 0.000 1.087 20 N HN 0.437 nan 8.380 nan 0.000 0.483 21 F N 0.871 120.792 119.950 -0.049 0.000 2.347 21 F HA 0.295 4.822 4.527 -0.001 0.000 0.266 21 F C 1.959 177.748 175.800 -0.019 0.000 0.884 21 F CA -0.103 57.876 58.000 -0.034 0.000 1.123 21 F CB -0.890 38.089 39.000 -0.035 0.000 1.098 21 F HN 0.169 nan 8.300 nan 0.000 0.803 22 T N 2.061 117.043 114.554 0.713 0.000 2.624 22 T HA -0.208 4.142 4.350 -0.001 0.000 0.268 22 T C 1.654 176.446 174.700 0.153 0.000 1.041 22 T CA 2.250 64.554 62.100 0.340 0.000 1.159 22 T CB -0.581 68.477 68.868 0.316 0.000 0.863 22 T HN 0.263 nan 8.240 nan 0.000 0.434 23 N N 0.927 119.687 118.700 0.100 0.000 2.058 23 N HA -0.101 4.639 4.740 -0.001 0.000 0.191 23 N C 0.006 175.547 175.510 0.053 0.000 1.037 23 N CA 1.124 54.209 53.050 0.058 0.000 0.848 23 N CB -0.442 38.063 38.487 0.030 0.000 1.021 23 N HN 0.349 nan 8.380 nan 0.000 0.422 24 D N 0.859 121.289 120.400 0.050 0.000 3.187 24 D HA -0.145 4.495 4.640 -0.001 0.000 0.244 24 D C -0.359 175.961 176.300 0.033 0.000 1.114 24 D CA 0.671 54.697 54.000 0.043 0.000 0.920 24 D CB -1.144 39.685 40.800 0.048 0.000 0.970 24 D HN 0.745 nan 8.370 nan 0.000 0.418 25 E N -0.813 119.404 120.200 0.029 0.000 3.601 25 E HA 0.024 4.374 4.350 -0.001 0.000 0.142 25 E C -0.196 176.422 176.600 0.031 0.000 0.966 25 E CA -0.521 55.896 56.400 0.028 0.000 1.527 25 E CB -0.087 29.629 29.700 0.027 0.000 1.089 25 E HN 0.204 nan 8.360 nan 0.000 0.383 26 Q N 1.715 121.536 119.800 0.035 0.000 2.398 26 Q HA -0.083 4.256 4.340 -0.001 0.000 0.329 26 Q C 0.486 176.518 176.000 0.054 0.000 1.079 26 Q CA 0.995 56.830 55.803 0.054 0.000 1.041 26 Q CB 0.902 29.672 28.738 0.052 0.000 1.084 26 Q HN 0.315 nan 8.270 nan 0.000 0.386 27 K N 3.189 123.627 120.400 0.063 0.000 2.412 27 K HA 0.208 4.528 4.320 -0.001 0.000 0.202 27 K C -0.226 176.398 176.600 0.040 0.000 1.102 27 K CA 0.038 56.348 56.287 0.039 0.000 1.027 27 K CB 0.671 33.182 32.500 0.018 0.000 0.931 27 K HN 0.490 nan 8.250 nan 0.000 0.557 28 L N 2.229 123.509 121.223 0.094 0.000 2.317 28 L HA 0.312 4.651 4.340 -0.001 0.000 0.281 28 L C -0.379 176.624 176.870 0.223 0.000 1.024 28 L CA -0.993 53.903 54.840 0.094 0.000 0.810 28 L CB 1.461 43.425 42.059 -0.159 0.000 1.240 28 L HN 0.131 nan 8.230 nan 0.000 0.427 29 N N 1.051 119.838 118.700 0.145 0.000 2.518 29 N HA 0.102 4.841 4.740 -0.001 0.000 0.283 29 N C 0.746 176.364 175.510 0.181 0.000 1.119 29 N CA -0.097 53.031 53.050 0.131 0.000 0.983 29 N CB 1.811 40.340 38.487 0.070 0.000 1.139 29 N HN 0.592 nan 8.380 nan 0.000 0.465 30 S N 2.902 118.676 115.700 0.123 0.000 2.393 30 S HA -0.222 4.248 4.470 -0.001 0.000 0.234 30 S C 1.524 176.194 174.600 0.116 0.000 1.064 30 S CA 1.314 59.572 58.200 0.097 0.000 1.088 30 S CB -0.350 62.877 63.200 0.045 0.000 0.939 30 S HN 0.673 nan 8.310 nan 0.000 0.448 31 N N 1.344 120.094 118.700 0.084 0.000 2.069 31 N HA -0.148 4.592 4.740 -0.001 0.000 0.191 31 N C 1.870 177.422 175.510 0.070 0.000 1.031 31 N CA 1.639 54.729 53.050 0.066 0.000 0.852 31 N CB -0.313 38.201 38.487 0.045 0.000 1.018 31 N HN 0.743 nan 8.380 nan 0.000 0.423 32 E N -0.632 119.608 120.200 0.067 0.000 2.106 32 E HA -0.181 4.168 4.350 -0.001 0.000 0.192 32 E C 1.623 178.231 176.600 0.013 0.000 0.984 32 E CA 0.815 57.227 56.400 0.021 0.000 0.806 32 E CB -0.639 29.050 29.700 -0.019 0.000 0.750 32 E HN 0.431 nan 8.360 nan 0.000 0.458 33 Y N 1.501 121.791 120.300 -0.016 0.000 2.207 33 Y HA -0.152 4.397 4.550 -0.001 0.000 0.287 33 Y C 2.327 178.215 175.900 -0.019 0.000 1.156 33 Y CA 1.261 59.345 58.100 -0.027 0.000 1.182 33 Y CB -0.063 38.375 38.460 -0.037 0.000 0.979 33 Y HN -0.017 nan 8.280 nan 0.000 0.521 34 L N -0.636 120.680 121.223 0.155 0.000 2.012 34 L HA -0.284 4.055 4.340 -0.001 0.000 0.210 34 L C 2.191 179.095 176.870 0.056 0.000 1.073 34 L CA 1.396 56.289 54.840 0.089 0.000 0.748 34 L CB -0.559 41.540 42.059 0.067 0.000 0.891 34 L HN 0.275 nan 8.230 nan 0.000 0.431 35 I N -0.457 120.138 120.570 0.041 0.000 2.163 35 I HA -0.355 3.815 4.170 -0.001 0.000 0.243 35 I C 2.541 178.668 176.117 0.017 0.000 1.085 35 I CA 1.375 62.690 61.300 0.024 0.000 1.347 35 I CB -0.256 37.751 38.000 0.010 0.000 1.044 35 I HN 0.286 nan 8.210 nan 0.000 0.408 36 L N 0.872 122.091 121.223 -0.006 0.000 2.012 36 L HA -0.231 4.109 4.340 -0.001 0.000 0.210 36 L C 2.759 179.635 176.870 0.011 0.000 1.073 36 L CA 1.770 56.593 54.840 -0.028 0.000 0.748 36 L CB -0.310 41.680 42.059 -0.115 0.000 0.891 36 L HN 0.234 nan 8.230 nan 0.000 0.431 37 A N -1.069 121.771 122.820 0.032 0.000 1.933 37 A HA -0.191 4.128 4.320 -0.001 0.000 0.218 37 A C 2.353 179.971 177.584 0.056 0.000 1.175 37 A CA 1.999 54.059 52.037 0.037 0.000 0.628 37 A CB -0.675 18.346 19.000 0.034 0.000 0.814 37 A HN 0.544 nan 8.150 nan 0.000 0.444 38 S N -0.479 115.257 115.700 0.061 0.000 2.355 38 S HA -0.118 4.352 4.470 -0.001 0.000 0.222 38 S C 2.057 176.727 174.600 0.117 0.000 1.031 38 S CA 1.738 59.996 58.200 0.096 0.000 0.993 38 S CB -0.552 62.690 63.200 0.069 0.000 0.859 38 S HN 0.692 nan 8.310 nan 0.000 0.453 39 T N 2.857 117.453 114.554 0.070 0.000 2.720 39 T HA 0.007 4.356 4.350 -0.001 0.000 0.268 39 T C 1.744 176.491 174.700 0.078 0.000 1.037 39 T CA 0.907 63.041 62.100 0.057 0.000 1.144 39 T CB -0.431 68.456 68.868 0.031 0.000 0.864 39 T HN 0.208 nan 8.240 nan 0.000 0.444 40 L N 0.082 121.358 121.223 0.089 0.000 2.079 40 L HA -0.165 4.175 4.340 -0.001 0.000 0.210 40 L C 2.594 179.576 176.870 0.185 0.000 1.081 40 L CA 1.469 56.379 54.840 0.116 0.000 0.752 40 L CB -0.416 41.692 42.059 0.081 0.000 0.896 40 L HN 0.337 nan 8.230 nan 0.000 0.433 41 H N -0.363 118.744 119.070 0.061 0.000 2.321 41 H HA -0.117 4.438 4.556 -0.001 0.000 0.300 41 H C 1.999 177.415 175.328 0.148 0.000 1.087 41 H CA 1.694 57.790 56.048 0.080 0.000 1.319 41 H CB -0.382 29.394 29.762 0.023 0.000 1.379 41 H HN 0.225 nan 8.280 nan 0.000 0.501 42 G N -0.267 108.512 108.800 -0.036 0.000 2.404 42 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.215 42 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.215 42 G C 1.833 176.708 174.900 -0.042 0.000 1.174 42 G CA 1.122 46.158 45.100 -0.107 0.000 0.780 42 G HN 0.385 nan 8.290 nan 0.000 0.537 43 V N 0.542 120.471 119.914 0.025 0.000 2.407 43 V HA -0.117 4.003 4.120 -0.001 0.000 0.248 43 V C 2.329 178.443 176.094 0.033 0.000 1.055 43 V CA 1.611 63.927 62.300 0.026 0.000 1.049 43 V CB -0.700 31.153 31.823 0.050 0.000 0.662 43 V HN 0.356 nan 8.190 nan 0.000 0.455 44 F N 1.737 121.668 119.950 -0.032 0.000 2.161 44 F HA -0.150 4.377 4.527 -0.001 0.000 0.300 44 F C 2.250 178.024 175.800 -0.043 0.000 1.089 44 F CA 1.383 59.377 58.000 -0.010 0.000 1.282 44 F CB -0.440 38.576 39.000 0.028 0.000 1.010 44 F HN 0.076 nan 8.300 nan 0.000 0.485 45 A N 0.714 123.500 122.820 -0.058 0.000 1.872 45 A HA -0.092 4.228 4.320 -0.001 0.000 0.214 45 A C 2.274 179.768 177.584 -0.149 0.000 1.187 45 A CA 1.748 53.701 52.037 -0.141 0.000 0.614 45 A CB -1.162 17.743 19.000 -0.158 0.000 0.826 45 A HN 0.467 nan 8.150 nan 0.000 0.442 46 I N 0.018 120.524 120.570 -0.106 0.000 2.286 46 I HA -0.281 3.889 4.170 -0.001 0.000 0.248 46 I C 2.899 178.958 176.117 -0.097 0.000 1.115 46 I CA 0.993 62.243 61.300 -0.084 0.000 1.392 46 I CB -0.400 37.568 38.000 -0.053 0.000 1.065 46 I HN 0.350 nan 8.210 nan 0.000 0.418 47 A N 1.124 123.869 122.820 -0.126 0.000 1.940 47 A HA -0.234 4.085 4.320 -0.001 0.000 0.219 47 A C 2.540 180.041 177.584 -0.138 0.000 1.176 47 A CA 2.213 54.175 52.037 -0.126 0.000 0.631 47 A CB -0.806 18.106 19.000 -0.146 0.000 0.814 47 A HN 0.554 nan 8.150 nan 0.000 0.446 48 S N -0.490 115.097 115.700 -0.188 0.000 2.370 48 S HA -0.295 4.175 4.470 -0.001 0.000 0.226 48 S C 2.060 176.605 174.600 -0.091 0.000 1.033 48 S CA 1.645 59.752 58.200 -0.154 0.000 1.011 48 S CB -0.502 62.591 63.200 -0.179 0.000 0.852 48 S HN 0.601 nan 8.310 nan 0.000 0.457 49 Q N 0.909 120.661 119.800 -0.079 0.000 2.046 49 Q HA 0.112 4.452 4.340 -0.001 0.000 0.200 49 Q C 1.847 177.820 176.000 -0.044 0.000 0.975 49 Q CA 1.201 56.972 55.803 -0.053 0.000 0.836 49 Q CB -0.535 28.175 28.738 -0.047 0.000 0.896 49 Q HN 0.570 nan 8.270 nan 0.000 0.428 50 L N 1.321 122.515 121.223 -0.048 0.000 2.737 50 L HA 0.137 4.477 4.340 -0.001 0.000 0.246 50 L C -0.356 176.492 176.870 -0.037 0.000 1.153 50 L CA 0.406 55.222 54.840 -0.039 0.000 0.920 50 L CB -0.600 41.436 42.059 -0.039 0.000 1.090 50 L HN 0.010 nan 8.230 nan 0.000 0.430 51 T N 1.474 116.003 114.554 -0.040 0.000 2.903 51 T HA 0.156 4.505 4.350 -0.001 0.000 0.314 51 T C -1.945 172.741 174.700 -0.023 0.000 1.078 51 T CA -0.533 61.546 62.100 -0.034 0.000 1.114 51 T CB 0.382 69.229 68.868 -0.034 0.000 0.987 51 T HN 0.194 nan 8.240 nan 0.000 0.548 52 P HA 0.179 nan 4.420 nan 0.000 0.273 52 P C 0.462 177.756 177.300 -0.010 0.000 1.250 52 P CA -0.562 62.530 63.100 -0.013 0.000 0.793 52 P CB 0.449 32.143 31.700 -0.010 0.000 1.011 53 K N 0.125 120.520 120.400 -0.008 0.000 2.665 53 K HA 0.066 4.386 4.320 -0.001 0.000 0.196 53 K C 0.437 177.034 176.600 -0.004 0.000 1.021 53 K CA 0.143 56.426 56.287 -0.006 0.000 1.066 53 K CB -1.233 31.264 32.500 -0.005 0.000 0.849 53 K HN 0.402 nan 8.250 nan 0.000 0.500 54 A N 1.938 124.755 122.820 -0.004 0.000 2.897 54 A HA 0.145 4.465 4.320 -0.001 0.000 0.287 54 A C 0.457 178.041 177.584 0.000 0.000 1.748 54 A CA -0.153 51.884 52.037 -0.001 0.000 1.397 54 A CB -0.889 18.110 19.000 -0.001 0.000 1.049 54 A HN 0.257 nan 8.150 nan 0.000 0.592 68 P HA 0.227 nan 4.420 nan 0.000 0.272 68 P C -0.898 175.948 177.300 -0.756 0.000 1.230 68 P CA 0.462 63.166 63.100 -0.661 0.000 0.788 68 P CB 0.469 31.654 31.700 -0.859 0.000 0.949 69 Y N 0.603 120.711 120.300 -0.320 0.000 2.956 69 Y HA 0.632 5.182 4.550 -0.000 0.000 0.418 69 Y C 0.700 176.511 175.900 -0.147 0.000 1.266 69 Y CA -0.518 57.471 58.100 -0.185 0.000 1.522 69 Y CB 0.247 38.649 38.460 -0.098 0.000 1.524 69 Y HN 0.114 nan 8.280 nan 0.000 0.799 70 I N 1.428 122.107 120.570 0.182 0.000 2.763 70 I HA 0.106 4.276 4.170 -0.001 0.000 0.279 70 I C -2.578 173.639 176.117 0.167 0.000 1.495 70 I CA -1.295 60.109 61.300 0.173 0.000 1.125 70 I CB 2.134 40.255 38.000 0.202 0.000 1.467 70 I HN 0.453 nan 8.210 nan 0.000 0.423 71 P HA 0.061 nan 4.420 nan 0.000 0.253 71 P C 0.393 177.837 177.300 0.241 0.000 1.260 71 P CA 0.340 63.526 63.100 0.143 0.000 0.800 71 P CB -0.234 31.521 31.700 0.091 0.000 1.162 72 Y N -0.709 119.640 120.300 0.082 0.000 4.177 72 Y HA -0.232 4.318 4.550 -0.000 0.000 0.227 72 Y C -1.126 174.824 175.900 0.084 0.000 1.154 72 Y CA 0.165 58.314 58.100 0.082 0.000 1.887 72 Y CB -1.971 36.522 38.460 0.055 0.000 1.594 72 Y HN -0.092 nan 8.280 nan 0.000 0.668 73 V N -1.191 118.758 119.914 0.057 0.000 3.147 73 V HA 0.843 4.963 4.120 -0.001 0.000 0.306 73 V C 0.610 176.735 176.094 0.052 0.000 1.209 73 V CA -0.168 62.142 62.300 0.016 0.000 1.023 73 V CB 1.650 33.516 31.823 0.072 0.000 1.059 73 V HN 0.523 nan 8.190 nan 0.000 0.435 74 G N 1.975 110.814 108.800 0.064 0.000 3.827 74 G HA2 0.142 4.101 3.960 -0.001 0.000 0.218 74 G HA3 0.142 4.101 3.960 -0.001 0.000 0.218 74 G C -0.522 174.453 174.900 0.125 0.000 0.892 74 G CA 0.506 45.711 45.100 0.176 0.000 0.857 74 G HN 0.873 nan 8.290 nan 0.000 0.508 105 D N -0.682 119.676 120.400 -0.070 0.000 2.723 105 D HA 0.427 5.067 4.640 -0.001 0.000 0.247 105 D C 0.732 177.030 176.300 -0.005 0.000 1.134 105 D CA -0.696 53.270 54.000 -0.057 0.000 1.099 105 D CB -0.099 40.691 40.800 -0.017 0.000 1.287 105 D HN 0.187 nan 8.370 nan 0.000 0.634 106 F N -1.092 118.864 119.950 0.010 0.000 2.163 106 F HA 0.246 4.773 4.527 -0.001 0.000 0.297 106 F C 0.754 176.682 175.800 0.213 0.000 1.094 106 F CA 0.462 58.507 58.000 0.075 0.000 1.290 106 F CB -0.114 38.904 39.000 0.031 0.000 1.017 106 F HN 0.119 nan 8.300 nan 0.000 0.483 107 F N 0.901 120.974 119.950 0.206 0.000 2.653 107 F HA 0.314 4.841 4.527 -0.000 0.000 0.327 107 F C -0.507 175.388 175.800 0.158 0.000 1.195 107 F CA -1.566 56.521 58.000 0.146 0.000 0.993 107 F CB 1.135 40.205 39.000 0.116 0.000 1.259 107 F HN -0.149 nan 8.300 nan 0.000 0.478 108 K N 4.587 124.909 120.400 -0.131 0.000 2.533 108 K HA 0.655 4.975 4.320 -0.001 0.000 0.207 108 K C -1.208 175.310 176.600 -0.138 0.000 1.052 108 K CA -0.379 55.898 56.287 -0.018 0.000 1.030 108 K CB 0.920 33.465 32.500 0.075 0.000 1.522 108 K HN 0.649 nan 8.250 nan 0.000 0.543 109 E N 1.150 121.296 120.200 -0.089 0.000 2.409 109 E HA 0.222 4.572 4.350 -0.001 0.000 0.280 109 E C -3.059 173.603 176.600 0.104 0.000 1.079 109 E CA -2.268 54.095 56.400 -0.061 0.000 0.840 109 E CB 1.787 31.357 29.700 -0.216 0.000 1.309 109 E HN 0.255 nan 8.360 nan 0.000 0.447 110 P HA 0.107 nan 4.420 nan 0.000 0.280 110 P C -0.918 176.391 177.300 0.015 0.000 1.300 110 P CA -0.055 62.993 63.100 -0.087 0.000 0.785 110 P CB -0.230 31.354 31.700 -0.192 0.000 0.874 111 F N 1.144 121.142 119.950 0.079 0.000 2.362 111 F HA 0.640 5.167 4.527 -0.001 0.000 0.311 111 F C 0.105 175.824 175.800 -0.135 0.000 1.161 111 F CA -0.952 57.073 58.000 0.041 0.000 1.085 111 F CB -0.331 38.661 39.000 -0.014 0.000 1.311 111 F HN 0.054 nan 8.300 nan 0.000 0.524 112 T N 2.439 117.061 114.554 0.113 0.000 2.795 112 T HA 0.243 4.593 4.350 -0.001 0.000 0.282 112 T C -0.098 174.386 174.700 -0.361 0.000 0.980 112 T CA -0.817 61.203 62.100 -0.132 0.000 1.012 112 T CB 0.440 69.223 68.868 -0.142 0.000 0.936 112 T HN 0.777 nan 8.240 nan 0.000 0.457 113 N N 1.779 120.313 118.700 -0.277 0.000 2.458 113 N HA 0.251 4.990 4.740 -0.001 0.000 0.271 113 N C -0.232 175.104 175.510 -0.290 0.000 1.210 113 N CA -0.709 52.142 53.050 -0.333 0.000 0.978 113 N CB 1.322 39.782 38.487 -0.045 0.000 1.206 113 N HN 0.723 nan 8.380 nan 0.000 0.536 114 W N -1.026 120.382 121.300 0.179 0.000 4.168 114 W HA 0.267 4.927 4.660 -0.000 0.000 0.211 114 W C 0.557 177.149 176.519 0.121 0.000 1.002 114 W CA -0.460 56.956 57.345 0.119 0.000 1.903 114 W CB -0.682 28.825 29.460 0.077 0.000 0.828 114 W HN 0.435 nan 8.180 nan 0.000 0.876 115 N N 3.912 122.874 118.700 0.436 0.000 2.434 115 N HA 0.017 4.757 4.740 -0.001 0.000 0.273 115 N C 0.007 175.656 175.510 0.231 0.000 1.210 115 N CA 0.393 53.640 53.050 0.329 0.000 0.992 115 N CB 0.459 39.206 38.487 0.433 0.000 1.355 115 N HN 0.359 nan 8.380 nan 0.000 0.495 116 K N 0.692 121.190 120.400 0.163 0.000 2.500 116 K HA 0.044 4.364 4.320 -0.001 0.000 0.206 116 K C 0.486 177.122 176.600 0.061 0.000 1.034 116 K CA -0.134 56.216 56.287 0.105 0.000 1.179 116 K CB 0.367 32.919 32.500 0.087 0.000 0.884 116 K HN 0.541 nan 8.250 nan 0.000 0.493 117 S N -0.646 115.079 115.700 0.041 0.000 2.800 117 S HA 0.152 4.622 4.470 -0.001 0.000 0.266 117 S C 0.357 174.862 174.600 -0.159 0.000 1.029 117 S CA -0.350 57.828 58.200 -0.036 0.000 1.302 117 S CB 0.611 63.791 63.200 -0.034 0.000 1.212 117 S HN 0.287 nan 8.310 nan 0.000 0.683 118 G N 1.071 109.751 108.800 -0.200 0.000 2.491 118 G HA2 0.564 4.524 3.960 -0.001 0.000 0.327 118 G HA3 0.564 4.524 3.960 -0.001 0.000 0.327 118 G C -0.527 174.169 174.900 -0.340 0.000 1.189 118 G CA -0.930 43.735 45.100 -0.726 0.000 0.956 118 G HN 0.505 nan 8.290 nan 0.000 0.491 119 L N 1.065 122.018 121.223 -0.449 0.000 2.827 119 L HA 0.083 4.422 4.340 -0.001 0.000 0.280 119 L C 1.555 178.642 176.870 0.362 0.000 1.122 119 L CA -0.073 54.822 54.840 0.092 0.000 1.044 119 L CB 0.090 42.286 42.059 0.229 0.000 1.402 119 L HN 0.636 nan 8.230 nan 0.000 0.467 120 R N 2.702 123.343 120.500 0.235 0.000 2.210 120 R HA 0.096 4.436 4.340 -0.001 0.000 0.203 120 R C 0.219 176.635 176.300 0.194 0.000 1.010 120 R CA 0.401 56.663 56.100 0.271 0.000 1.008 120 R CB 0.252 30.685 30.300 0.221 0.000 0.923 120 R HN 0.698 nan 8.270 nan 0.000 0.469 121 Q N 0.317 120.175 119.800 0.095 0.000 2.438 121 Q HA 0.315 4.655 4.340 -0.001 0.000 0.272 121 Q C -2.164 173.809 176.000 -0.044 0.000 0.994 121 Q CA -0.584 55.193 55.803 -0.045 0.000 0.887 121 Q CB 1.970 30.629 28.738 -0.131 0.000 1.432 121 Q HN 0.116 nan 8.270 nan 0.000 0.392 122 L N 3.966 125.142 121.223 -0.078 0.000 2.406 122 L HA 0.796 5.135 4.340 -0.001 0.000 0.272 122 L C -1.480 175.357 176.870 -0.055 0.000 0.980 122 L CA -0.357 54.472 54.840 -0.019 0.000 0.831 122 L CB 1.318 43.418 42.059 0.068 0.000 1.253 122 L HN 0.902 nan 8.230 nan 0.000 0.406 123 C N 1.603 120.848 119.300 -0.091 0.000 2.498 123 C HA 0.977 5.436 4.460 -0.001 0.000 0.316 123 C C 0.532 175.404 174.990 -0.196 0.000 1.209 123 C CA 0.226 59.163 59.018 -0.136 0.000 1.518 123 C CB 0.557 28.218 27.740 -0.131 0.000 2.147 123 C HN 0.991 nan 8.230 nan 0.000 0.483 124 T N -1.569 112.782 114.554 -0.338 0.000 2.551 124 T HA 0.502 4.852 4.350 -0.001 0.000 0.249 124 T C 0.119 174.639 174.700 -0.300 0.000 0.851 124 T CA -0.016 61.854 62.100 -0.383 0.000 1.149 124 T CB 0.844 69.317 68.868 -0.659 0.000 1.456 124 T HN 0.565 nan 8.240 nan 0.000 0.514 125 D N -0.089 120.137 120.400 -0.290 0.000 2.327 125 D HA 0.087 4.727 4.640 -0.001 0.000 0.205 125 D C 1.851 178.048 176.300 -0.171 0.000 0.989 125 D CA 0.578 54.471 54.000 -0.178 0.000 0.873 125 D CB 0.302 41.025 40.800 -0.129 0.000 0.955 125 D HN 0.478 nan 8.370 nan 0.000 0.515 126 Q N -0.497 119.127 119.800 -0.294 0.000 2.378 126 Q HA 0.157 4.496 4.340 -0.001 0.000 0.216 126 Q C 0.176 176.175 176.000 -0.001 0.000 0.892 126 Q CA 0.339 56.054 55.803 -0.147 0.000 0.931 126 Q CB 1.107 29.803 28.738 -0.070 0.000 1.086 126 Q HN 0.285 nan 8.270 nan 0.000 0.528 127 F N -3.184 116.760 119.950 -0.009 0.000 3.485 127 F HA 0.494 5.021 4.527 -0.001 0.000 0.328 127 F C -1.391 174.394 175.800 -0.025 0.000 1.111 127 F CA -1.175 56.824 58.000 -0.001 0.000 0.847 127 F CB 0.963 39.965 39.000 0.002 0.000 1.558 127 F HN -0.391 nan 8.300 nan 0.000 0.491 128 T N 2.419 117.229 114.554 0.427 0.000 3.313 128 T HA 0.340 4.689 4.350 -0.001 0.000 0.333 128 T C -1.011 173.662 174.700 -0.044 0.000 0.904 128 T CA -0.327 61.827 62.100 0.090 0.000 1.079 128 T CB 0.752 69.570 68.868 -0.083 0.000 1.017 128 T HN 0.902 nan 8.240 nan 0.000 0.471 129 M N 3.964 123.574 119.600 0.018 0.000 2.217 129 M HA 0.570 5.050 4.480 -0.001 0.000 0.354 129 M C -1.503 174.672 176.300 -0.209 0.000 1.225 129 M CA 0.121 55.426 55.300 0.007 0.000 1.137 129 M CB 0.252 32.885 32.600 0.055 0.000 1.576 129 M HN 0.493 nan 8.290 nan 0.000 0.461 130 F N 5.879 125.910 119.950 0.134 0.000 2.500 130 F HA 0.397 4.924 4.527 -0.001 0.000 0.349 130 F C -0.723 175.191 175.800 0.190 0.000 1.127 130 F CA -0.726 57.370 58.000 0.160 0.000 0.998 130 F CB 0.813 39.905 39.000 0.153 0.000 1.237 130 F HN 0.372 nan 8.300 nan 0.000 0.439 131 I N 4.438 125.203 120.570 0.325 0.000 2.294 131 I HA 0.012 4.182 4.170 -0.001 0.000 0.295 131 I C -0.644 175.670 176.117 0.328 0.000 1.098 131 I CA -0.413 61.042 61.300 0.259 0.000 1.277 131 I CB -0.239 37.876 38.000 0.190 0.000 1.434 131 I HN 0.388 nan 8.210 nan 0.000 0.498 132 Y N 7.632 128.050 120.300 0.197 0.000 2.595 132 Y HA 0.469 5.019 4.550 -0.000 0.000 0.336 132 Y C -0.002 175.999 175.900 0.169 0.000 0.996 132 Y CA -1.139 57.079 58.100 0.197 0.000 1.260 132 Y CB 0.326 38.897 38.460 0.186 0.000 1.108 132 Y HN 0.661 nan 8.280 nan 0.000 0.509 133 Q N 2.971 122.663 119.800 -0.181 0.000 2.245 133 Q HA 0.592 4.932 4.340 -0.001 0.000 0.256 133 Q C -0.522 175.236 176.000 -0.404 0.000 0.942 133 Q CA -0.871 54.715 55.803 -0.362 0.000 0.896 133 Q CB 1.547 30.095 28.738 -0.317 0.000 1.272 133 Q HN 0.612 nan 8.270 nan 0.000 0.442 134 T N -0.233 114.000 114.554 -0.536 0.000 2.913 134 T HA 0.203 4.553 4.350 -0.001 0.000 0.287 134 T C 0.979 175.252 174.700 -0.712 0.000 1.008 134 T CA -0.925 60.783 62.100 -0.654 0.000 1.067 134 T CB 0.810 69.162 68.868 -0.860 0.000 0.996 134 T HN 0.768 nan 8.240 nan 0.000 0.513 135 L N 1.907 122.315 121.223 -1.359 0.000 2.129 135 L HA -0.127 4.212 4.340 -0.001 0.000 0.212 135 L C 2.714 179.273 176.870 -0.518 0.000 1.087 135 L CA 2.122 56.344 54.840 -1.031 0.000 0.757 135 L CB -0.735 40.487 42.059 -1.395 0.000 0.896 135 L HN 1.080 nan 8.230 nan 0.000 0.434 136 T N -3.718 110.569 114.554 -0.445 0.000 3.155 136 T HA 0.093 4.443 4.350 -0.001 0.000 0.264 136 T C 1.381 175.964 174.700 -0.195 0.000 1.160 136 T CA 0.645 62.614 62.100 -0.219 0.000 1.075 136 T CB -0.062 68.763 68.868 -0.071 0.000 0.921 136 T HN 0.632 nan 8.240 nan 0.000 0.533 137 G N 0.920 109.570 108.800 -0.251 0.000 2.241 137 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.244 137 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.244 137 G C 0.035 174.782 174.900 -0.255 0.000 0.998 137 G CA 0.000 44.984 45.100 -0.194 0.000 0.621 137 G HN 0.647 nan 8.290 nan 0.000 0.519 138 L N 0.740 121.777 121.223 -0.310 0.000 2.485 138 L HA 0.357 4.697 4.340 -0.001 0.000 0.275 138 L C 0.628 177.219 176.870 -0.467 0.000 1.207 138 L CA 0.497 55.082 54.840 -0.425 0.000 0.855 138 L CB 0.477 42.240 42.059 -0.492 0.000 1.114 138 L HN 0.102 nan 8.230 nan 0.000 0.485 139 K N 4.056 124.148 120.400 -0.514 0.000 2.559 139 K HA 0.427 4.747 4.320 -0.001 0.000 0.249 139 K C -1.371 175.023 176.600 -0.343 0.000 0.958 139 K CA -0.422 55.627 56.287 -0.397 0.000 0.901 139 K CB 1.260 33.503 32.500 -0.428 0.000 1.124 139 K HN 0.167 nan 8.250 nan 0.000 0.437 140 F N 1.852 121.722 119.950 -0.132 0.000 2.410 140 F HA 0.315 4.841 4.527 -0.000 0.000 0.349 140 F C 0.330 176.200 175.800 0.117 0.000 1.117 140 F CA -0.898 57.124 58.000 0.037 0.000 1.104 140 F CB 1.233 40.314 39.000 0.136 0.000 1.122 140 F HN 0.043 nan 8.300 nan 0.000 0.483 141 V N 2.352 122.431 119.914 0.274 0.000 2.540 141 V HA 0.812 4.932 4.120 -0.001 0.000 0.302 141 V C -0.335 175.900 176.094 0.236 0.000 1.035 141 V CA -1.139 61.305 62.300 0.240 0.000 0.873 141 V CB 1.511 33.413 31.823 0.132 0.000 0.992 141 V HN 0.879 nan 8.190 nan 0.000 0.428 142 A N 5.492 128.481 122.820 0.280 0.000 2.287 142 A HA 0.827 5.147 4.320 -0.001 0.000 0.317 142 A C -0.733 176.981 177.584 0.217 0.000 1.220 142 A CA -0.485 51.688 52.037 0.226 0.000 0.835 142 A CB 0.618 19.751 19.000 0.221 0.000 1.180 142 A HN 0.625 nan 8.150 nan 0.000 0.500 143 I N 2.151 122.760 120.570 0.065 0.000 2.321 143 I HA 0.322 4.492 4.170 -0.001 0.000 0.291 143 I C 0.128 176.260 176.117 0.025 0.000 0.998 143 I CA 0.110 61.404 61.300 -0.010 0.000 1.227 143 I CB 1.423 39.300 38.000 -0.204 0.000 1.368 143 I HN 0.514 nan 8.210 nan 0.000 0.466 144 S N 3.667 119.454 115.700 0.145 0.000 2.474 144 S HA 0.156 4.625 4.470 -0.001 0.000 0.321 144 S C 1.171 175.878 174.600 0.177 0.000 1.080 144 S CA -0.561 57.729 58.200 0.149 0.000 1.106 144 S CB 1.376 64.716 63.200 0.233 0.000 0.984 144 S HN 0.751 nan 8.310 nan 0.000 0.464 145 S N 2.633 118.401 115.700 0.114 0.000 2.419 145 S HA -0.107 4.362 4.470 -0.001 0.000 0.235 145 S C 1.158 175.835 174.600 0.129 0.000 1.019 145 S CA 0.857 59.135 58.200 0.130 0.000 0.982 145 S CB -0.543 62.704 63.200 0.078 0.000 0.789 145 S HN 0.783 nan 8.310 nan 0.000 0.490 146 S N 0.569 116.336 115.700 0.112 0.000 2.600 146 S HA 0.565 5.034 4.470 -0.001 0.000 0.265 146 S C 0.263 174.928 174.600 0.107 0.000 1.325 146 S CA -0.697 57.557 58.200 0.090 0.000 1.002 146 S CB 0.968 64.215 63.200 0.077 0.000 0.921 146 S HN 0.237 nan 8.310 nan 0.000 0.554 147 V N 1.605 121.559 119.914 0.067 0.000 3.485 147 V HA 0.677 4.796 4.120 -0.001 0.000 0.293 147 V C 0.305 176.429 176.094 0.051 0.000 1.253 147 V CA -0.985 61.339 62.300 0.041 0.000 0.991 147 V CB 1.530 33.349 31.823 -0.006 0.000 1.252 147 V HN 1.023 nan 8.190 nan 0.000 0.473 170 L N 2.328 123.568 121.223 0.028 0.000 2.362 170 L HA 0.287 4.627 4.340 -0.001 0.000 0.219 170 L C 2.293 179.189 176.870 0.043 0.000 1.134 170 L CA 1.817 56.663 54.840 0.009 0.000 0.807 170 L CB -0.470 41.569 42.059 -0.033 0.000 0.927 170 L HN 0.300 nan 8.230 nan 0.000 0.447 171 A N -0.364 122.513 122.820 0.096 0.000 1.972 171 A HA -0.170 4.150 4.320 -0.001 0.000 0.219 171 A C 2.176 179.872 177.584 0.186 0.000 1.169 171 A CA 1.881 54.005 52.037 0.144 0.000 0.635 171 A CB -0.708 18.440 19.000 0.246 0.000 0.810 171 A HN 0.492 nan 8.150 nan 0.000 0.446 172 I N -1.221 119.546 120.570 0.328 0.000 2.353 172 I HA -0.235 3.934 4.170 -0.001 0.000 0.248 172 I C 2.648 178.835 176.117 0.116 0.000 1.119 172 I CA 1.459 63.012 61.300 0.422 0.000 1.417 172 I CB -0.347 37.859 38.000 0.343 0.000 1.078 172 I HN 0.320 nan 8.210 nan 0.000 0.421 173 Q N 1.414 121.256 119.800 0.070 0.000 2.096 173 Q HA -0.209 4.131 4.340 -0.001 0.000 0.204 173 Q C 2.190 178.185 176.000 -0.009 0.000 0.982 173 Q CA 2.009 57.835 55.803 0.038 0.000 0.850 173 Q CB -0.356 28.403 28.738 0.034 0.000 0.901 173 Q HN 0.730 nan 8.270 nan 0.000 0.422 174 I N -2.270 118.258 120.570 -0.071 0.000 2.163 174 I HA -0.181 3.989 4.170 -0.001 0.000 0.243 174 I C 2.070 178.098 176.117 -0.148 0.000 1.085 174 I CA 1.777 63.016 61.300 -0.100 0.000 1.347 174 I CB -0.584 37.326 38.000 -0.150 0.000 1.044 174 I HN 0.120 nan 8.210 nan 0.000 0.408 175 A N 0.683 123.282 122.820 -0.369 0.000 1.930 175 A HA -0.194 4.126 4.320 -0.001 0.000 0.217 175 A C 1.855 179.367 177.584 -0.120 0.000 1.175 175 A CA 2.028 53.848 52.037 -0.360 0.000 0.627 175 A CB -0.876 17.553 19.000 -0.951 0.000 0.815 175 A HN 0.535 nan 8.150 nan 0.000 0.443 176 D N -0.085 120.264 120.400 -0.086 0.000 2.123 176 D HA -0.124 4.516 4.640 -0.001 0.000 0.196 176 D C 1.905 178.153 176.300 -0.085 0.000 0.992 176 D CA 1.300 55.239 54.000 -0.102 0.000 0.833 176 D CB -0.257 40.578 40.800 0.058 0.000 0.954 176 D HN 0.550 nan 8.370 nan 0.000 0.455 177 N N -0.886 117.860 118.700 0.078 0.000 2.135 177 N HA -0.131 4.609 4.740 -0.001 0.000 0.186 177 N C 1.733 177.218 175.510 -0.042 0.000 1.027 177 N CA 0.465 53.579 53.050 0.106 0.000 0.849 177 N CB -0.142 38.450 38.487 0.175 0.000 1.002 177 N HN 0.137 nan 8.380 nan 0.000 0.425 178 F N 2.319 122.175 119.950 -0.157 0.000 2.146 178 F HA -0.027 4.500 4.527 -0.000 0.000 0.298 178 F C 2.066 177.746 175.800 -0.199 0.000 1.096 178 F CA 0.954 58.852 58.000 -0.170 0.000 1.275 178 F CB -0.167 38.748 39.000 -0.142 0.000 1.008 178 F HN -0.062 nan 8.300 nan 0.000 0.480 179 L N -0.015 121.141 121.223 -0.113 0.000 2.072 179 L HA -0.162 4.178 4.340 -0.001 0.000 0.205 179 L C 2.705 179.373 176.870 -0.336 0.000 1.079 179 L CA 1.215 55.956 54.840 -0.164 0.000 0.752 179 L CB -0.892 41.253 42.059 0.143 0.000 0.906 179 L HN 0.116 nan 8.230 nan 0.000 0.436 180 R N 1.344 121.538 120.500 -0.510 0.000 2.105 180 R HA -0.170 4.170 4.340 -0.001 0.000 0.239 180 R C 2.099 178.179 176.300 -0.366 0.000 1.135 180 R CA 1.448 57.301 56.100 -0.412 0.000 0.967 180 R CB -0.069 29.738 30.300 -0.822 0.000 0.861 180 R HN 0.378 nan 8.270 nan 0.000 0.442 181 K N -0.251 119.849 120.400 -0.500 0.000 2.026 181 K HA -0.079 4.241 4.320 -0.001 0.000 0.208 181 K C 2.066 178.259 176.600 -0.677 0.000 1.048 181 K CA 1.543 57.422 56.287 -0.681 0.000 0.929 181 K CB -0.091 31.960 32.500 -0.749 0.000 0.713 181 K HN 0.013 nan 8.250 nan 0.000 0.439 182 V N 0.782 120.304 119.914 -0.653 0.000 2.427 182 V HA -0.251 3.869 4.120 -0.001 0.000 0.248 182 V C 2.079 177.970 176.094 -0.338 0.000 1.051 182 V CA 1.571 63.593 62.300 -0.463 0.000 1.048 182 V CB -0.603 30.973 31.823 -0.411 0.000 0.666 182 V HN 0.290 nan 8.190 nan 0.000 0.456 183 Y N 0.152 119.951 120.300 -0.834 0.000 2.181 183 Y HA -0.294 4.255 4.550 -0.001 0.000 0.288 183 Y C 2.614 178.431 175.900 -0.139 0.000 1.146 183 Y CA 1.593 59.187 58.100 -0.844 0.000 1.164 183 Y CB -0.939 37.125 38.460 -0.660 0.000 0.982 183 Y HN 0.255 nan 8.280 nan 0.000 0.515 184 C N -0.218 118.933 119.300 -0.249 0.000 2.413 184 C HA -0.159 4.300 4.460 -0.001 0.000 0.276 184 C C 2.730 177.658 174.990 -0.103 0.000 1.248 184 C CA 1.210 60.088 59.018 -0.233 0.000 1.742 184 C CB -1.702 25.922 27.740 -0.194 0.000 2.017 184 C HN 0.674 nan 8.230 nan 0.000 0.481 185 L N -0.019 121.147 121.223 -0.095 0.000 2.042 185 L HA -0.111 4.229 4.340 -0.001 0.000 0.210 185 L C 2.270 179.244 176.870 0.173 0.000 1.076 185 L CA 2.230 57.109 54.840 0.065 0.000 0.749 185 L CB -1.361 40.746 42.059 0.080 0.000 0.893 185 L HN 0.615 nan 8.230 nan 0.000 0.432 186 Y N -0.318 119.986 120.300 0.006 0.000 2.207 186 Y HA -0.290 4.260 4.550 -0.001 0.000 0.287 186 Y C 2.638 178.416 175.900 -0.203 0.000 1.156 186 Y CA 1.806 59.756 58.100 -0.250 0.000 1.182 186 Y CB -0.299 38.191 38.460 0.050 0.000 0.979 186 Y HN 0.344 nan 8.280 nan 0.000 0.521 187 S N -0.528 115.143 115.700 -0.048 0.000 2.355 187 S HA -0.179 4.290 4.470 -0.001 0.000 0.222 187 S C 1.596 176.119 174.600 -0.128 0.000 1.031 187 S CA 1.451 59.544 58.200 -0.178 0.000 0.993 187 S CB -0.619 62.460 63.200 -0.202 0.000 0.859 187 S HN 0.496 nan 8.310 nan 0.000 0.453 188 D N 0.501 120.924 120.400 0.039 0.000 2.103 188 D HA 0.032 4.671 4.640 -0.001 0.000 0.199 188 D C 1.746 178.070 176.300 0.040 0.000 0.978 188 D CA 1.140 55.201 54.000 0.102 0.000 0.829 188 D CB -0.340 40.667 40.800 0.345 0.000 0.981 188 D HN 0.443 nan 8.370 nan 0.000 0.464 189 Y N 0.188 120.387 120.300 -0.168 0.000 2.184 189 Y HA -0.053 4.497 4.550 -0.001 0.000 0.290 189 Y C 2.475 178.141 175.900 -0.390 0.000 1.129 189 Y CA 0.252 58.217 58.100 -0.225 0.000 1.144 189 Y CB -0.955 37.437 38.460 -0.114 0.000 0.995 189 Y HN -0.140 nan 8.280 nan 0.000 0.513 190 V N -0.439 119.166 119.914 -0.514 0.000 2.323 190 V HA -0.273 3.847 4.120 -0.001 0.000 0.244 190 V C 2.314 178.130 176.094 -0.464 0.000 1.041 190 V CA 1.546 63.385 62.300 -0.769 0.000 1.025 190 V CB -0.535 30.437 31.823 -1.419 0.000 0.656 190 V HN 0.318 nan 8.190 nan 0.000 0.451 191 M N -0.360 118.972 119.600 -0.447 0.000 2.200 191 M HA -0.086 4.394 4.480 -0.001 0.000 0.265 191 M C 1.975 178.194 176.300 -0.134 0.000 1.066 191 M CA 1.599 56.764 55.300 -0.226 0.000 1.127 191 M CB -1.012 31.455 32.600 -0.222 0.000 1.379 191 M HN 0.211 nan 8.290 nan 0.000 0.420 192 K N 0.155 120.457 120.400 -0.163 0.000 2.426 192 K HA 0.007 4.327 4.320 -0.001 0.000 0.193 192 K C 0.176 176.698 176.600 -0.130 0.000 1.028 192 K CA 0.068 56.272 56.287 -0.138 0.000 1.047 192 K CB -0.091 32.311 32.500 -0.163 0.000 0.821 192 K HN 0.096 nan 8.250 nan 0.000 0.513 193 D N 1.153 121.477 120.400 -0.126 0.000 2.348 193 D HA 0.026 4.666 4.640 -0.001 0.000 0.259 193 D C -1.861 174.418 176.300 -0.034 0.000 1.296 193 D CA -2.037 51.911 54.000 -0.087 0.000 0.931 193 D CB 1.132 41.883 40.800 -0.081 0.000 1.067 193 D HN -0.060 nan 8.370 nan 0.000 0.503 194 P HA -0.096 nan 4.420 nan 0.000 0.226 194 P C 0.571 177.855 177.300 -0.025 0.000 1.146 194 P CA 0.797 63.873 63.100 -0.040 0.000 0.773 194 P CB 0.149 31.822 31.700 -0.044 0.000 0.772 195 S N -2.580 113.115 115.700 -0.008 0.000 2.552 195 S HA 0.132 4.601 4.470 -0.001 0.000 0.246 195 S C -0.241 174.399 174.600 0.067 0.000 1.019 195 S CA -0.626 57.579 58.200 0.009 0.000 1.045 195 S CB -0.948 62.254 63.200 0.003 0.000 0.784 195 S HN 0.025 nan 8.310 nan 0.000 0.453 196 Y N 2.513 122.761 120.300 -0.087 0.000 2.326 196 Y HA 0.586 5.135 4.550 -0.000 0.000 0.331 196 Y C -0.825 175.028 175.900 -0.080 0.000 0.962 196 Y CA -1.706 56.338 58.100 -0.094 0.000 1.167 196 Y CB 1.520 39.895 38.460 -0.142 0.000 1.148 196 Y HN 0.220 nan 8.280 nan 0.000 0.463 197 S N 7.568 122.947 115.700 -0.535 0.000 2.404 197 S HA 0.355 4.824 4.470 -0.001 0.000 0.309 197 S C 0.233 174.252 174.600 -0.969 0.000 1.076 197 S CA -0.926 56.930 58.200 -0.573 0.000 1.095 197 S CB 0.100 63.153 63.200 -0.245 0.000 0.972 197 S HN 0.665 nan 8.310 nan 0.000 0.484 198 M N 2.624 121.635 119.600 -0.983 0.000 2.071 198 M HA -0.100 4.379 4.480 -0.001 0.000 0.294 198 M C 1.057 177.218 176.300 -0.231 0.000 0.896 198 M CA 0.968 55.885 55.300 -0.638 0.000 0.939 198 M CB -0.651 31.787 32.600 -0.270 0.000 1.285 198 M HN 0.735 nan 8.290 nan 0.000 0.393 199 E N -2.039 118.170 120.200 0.016 0.000 2.670 199 E HA -0.234 4.116 4.350 -0.001 0.000 0.257 199 E C -0.465 176.176 176.600 0.068 0.000 1.186 199 E CA 1.093 57.521 56.400 0.047 0.000 0.734 199 E CB -1.388 28.300 29.700 -0.019 0.000 1.325 199 E HN 0.467 nan 8.360 nan 0.000 0.426 200 M N 0.153 119.847 119.600 0.156 0.000 2.528 200 M HA 0.366 4.846 4.480 -0.001 0.000 0.321 200 M C -2.072 174.388 176.300 0.268 0.000 1.153 200 M CA -2.568 52.833 55.300 0.169 0.000 0.951 200 M CB 1.116 33.772 32.600 0.094 0.000 1.705 200 M HN -0.310 nan 8.290 nan 0.000 0.451 201 P HA 0.017 nan 4.420 nan 0.000 0.271 201 P C -0.816 176.538 177.300 0.090 0.000 1.212 201 P CA 0.394 63.565 63.100 0.119 0.000 0.788 201 P CB 0.290 32.046 31.700 0.093 0.000 0.865 202 I N 1.370 121.944 120.570 0.006 0.000 2.371 202 I HA 0.322 4.492 4.170 -0.001 0.000 0.282 202 I C 1.290 177.368 176.117 -0.064 0.000 1.031 202 I CA -0.365 60.835 61.300 -0.166 0.000 1.180 202 I CB 0.785 38.562 38.000 -0.372 0.000 1.336 202 I HN 0.144 nan 8.210 nan 0.000 0.467 203 R N 3.192 123.673 120.500 -0.031 0.000 4.031 203 R HA 0.183 4.523 4.340 -0.001 0.000 0.269 203 R C 0.205 176.503 176.300 -0.004 0.000 1.668 203 R CA -0.120 55.988 56.100 0.014 0.000 1.432 203 R CB 0.422 30.741 30.300 0.031 0.000 1.374 203 R HN 0.563 nan 8.270 nan 0.000 0.681 204 S N -0.018 115.660 115.700 -0.037 0.000 2.475 204 S HA 0.061 4.531 4.470 -0.001 0.000 0.281 204 S C 1.129 175.767 174.600 0.063 0.000 1.198 204 S CA -0.752 57.444 58.200 -0.007 0.000 1.063 204 S CB 0.960 64.131 63.200 -0.048 0.000 0.972 204 S HN 0.465 nan 8.310 nan 0.000 0.486 205 N N 4.187 122.924 118.700 0.062 0.000 2.142 205 N HA -0.093 4.646 4.740 -0.001 0.000 0.186 205 N C 1.345 176.919 175.510 0.107 0.000 1.023 205 N CA 1.312 54.406 53.050 0.073 0.000 0.852 205 N CB -0.284 38.234 38.487 0.052 0.000 0.998 205 N HN 0.585 nan 8.380 nan 0.000 0.424 206 L N 0.322 121.636 121.223 0.151 0.000 2.109 206 L HA -0.006 4.334 4.340 -0.001 0.000 0.207 206 L C 2.159 179.184 176.870 0.259 0.000 1.086 206 L CA 0.862 55.853 54.840 0.251 0.000 0.760 206 L CB -1.065 41.245 42.059 0.419 0.000 0.910 206 L HN 0.114 nan 8.230 nan 0.000 0.437 207 F N 0.806 120.779 119.950 0.038 0.000 2.126 207 F HA -0.238 4.289 4.527 -0.000 0.000 0.299 207 F C 2.353 178.118 175.800 -0.057 0.000 1.096 207 F CA 1.465 59.408 58.000 -0.094 0.000 1.255 207 F CB -0.427 38.444 39.000 -0.215 0.000 0.997 207 F HN 0.233 nan 8.300 nan 0.000 0.479 208 D N -0.048 120.393 120.400 0.069 0.000 2.123 208 D HA -0.179 4.461 4.640 -0.001 0.000 0.196 208 D C 1.977 178.247 176.300 -0.051 0.000 0.992 208 D CA 1.514 55.527 54.000 0.022 0.000 0.833 208 D CB -0.113 40.746 40.800 0.098 0.000 0.954 208 D HN 0.320 nan 8.370 nan 0.000 0.455 209 E N 1.056 121.242 120.200 -0.024 0.000 2.051 209 E HA -0.114 4.235 4.350 -0.001 0.000 0.192 209 E C 2.041 178.579 176.600 -0.103 0.000 0.991 209 E CA 0.922 57.294 56.400 -0.045 0.000 0.799 209 E CB -0.041 29.658 29.700 -0.002 0.000 0.748 209 E HN 0.197 nan 8.360 nan 0.000 0.449 210 K N 0.065 120.367 120.400 -0.164 0.000 2.103 210 K HA -0.083 4.236 4.320 -0.001 0.000 0.204 210 K C 2.171 178.627 176.600 -0.239 0.000 1.052 210 K CA 1.351 57.511 56.287 -0.212 0.000 0.945 210 K CB -0.077 32.229 32.500 -0.322 0.000 0.722 210 K HN 0.174 nan 8.250 nan 0.000 0.443 211 V N -0.749 118.962 119.914 -0.338 0.000 2.323 211 V HA -0.175 3.945 4.120 -0.001 0.000 0.244 211 V C 2.011 178.025 176.094 -0.134 0.000 1.041 211 V CA 1.357 63.497 62.300 -0.268 0.000 1.025 211 V CB -0.593 31.032 31.823 -0.329 0.000 0.656 211 V HN 0.128 nan 8.190 nan 0.000 0.451 212 K N 0.368 120.661 120.400 -0.178 0.000 2.063 212 K HA -0.156 4.164 4.320 -0.001 0.000 0.208 212 K C 2.400 178.870 176.600 -0.216 0.000 1.048 212 K CA 1.867 57.981 56.287 -0.288 0.000 0.928 212 K CB -0.251 32.098 32.500 -0.253 0.000 0.713 212 K HN 0.462 nan 8.250 nan 0.000 0.442 213 K N 0.251 120.571 120.400 -0.134 0.000 2.097 213 K HA -0.056 4.263 4.320 -0.001 0.000 0.206 213 K C 2.121 178.695 176.600 -0.044 0.000 1.049 213 K CA 1.110 57.345 56.287 -0.086 0.000 0.933 213 K CB 0.013 32.478 32.500 -0.059 0.000 0.717 213 K HN 0.159 nan 8.250 nan 0.000 0.442 214 M N 0.568 120.158 119.600 -0.017 0.000 2.175 214 M HA -0.146 4.334 4.480 -0.001 0.000 0.264 214 M C 2.216 178.665 176.300 0.249 0.000 1.063 214 M CA 1.289 56.655 55.300 0.109 0.000 1.119 214 M CB -0.089 32.525 32.600 0.023 0.000 1.377 214 M HN 0.065 nan 8.290 nan 0.000 0.415 215 V N -2.281 117.713 119.914 0.133 0.000 2.453 215 V HA -0.171 3.949 4.120 -0.001 0.000 0.247 215 V C 1.584 177.631 176.094 -0.080 0.000 1.048 215 V CA 1.647 63.957 62.300 0.017 0.000 1.049 215 V CB -1.041 30.742 31.823 -0.068 0.000 0.672 215 V HN 0.446 nan 8.190 nan 0.000 0.457 216 E N 0.876 121.011 120.200 -0.108 0.000 2.107 216 E HA -0.142 4.208 4.350 -0.001 0.000 0.191 216 E C 2.118 178.694 176.600 -0.041 0.000 0.982 216 E CA 1.244 57.592 56.400 -0.087 0.000 0.809 216 E CB -0.254 29.385 29.700 -0.101 0.000 0.756 216 E HN 0.622 nan 8.360 nan 0.000 0.459 217 N N 1.067 119.759 118.700 -0.014 0.000 2.084 217 N HA -0.146 4.594 4.740 -0.001 0.000 0.190 217 N C 1.900 177.407 175.510 -0.004 0.000 1.030 217 N CA 0.721 53.773 53.050 0.003 0.000 0.849 217 N CB -0.274 38.230 38.487 0.028 0.000 1.012 217 N HN 0.102 nan 8.380 nan 0.000 0.423 218 L N 1.905 123.117 121.223 -0.019 0.000 2.083 218 L HA -0.067 4.273 4.340 -0.001 0.000 0.209 218 L C 1.393 178.216 176.870 -0.078 0.000 1.083 218 L CA 1.272 56.068 54.840 -0.072 0.000 0.752 218 L CB -0.741 41.186 42.059 -0.220 0.000 0.899 218 L HN 0.238 nan 8.230 nan 0.000 0.433 219 Q N 0.000 119.758 119.800 -0.070 0.000 2.315 219 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 219 Q CA 0.000 55.777 55.803 -0.043 0.000 1.022 219 Q CB 0.000 28.720 28.738 -0.030 0.000 1.108 219 Q HN 0.000 nan 8.270 nan 0.000 0.481