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 3q90_1_B DATA FIRST_RESID 0 DATA SEQUENCE SMVMEKPSPL LVGREFVRQY YTLLNQAPDM LHRFYGKNSS YVHGGLDXXX DATA SEQUENCE XPADAVYGQK EIHRKVMSQN FTNCHTKIRH VDAHATLNDG VVVQVMGLLS DATA SEQUENCE NNNQALRRFM QTFVLAPEXX XXXXFYVHND IFRYQDEVFG 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.603 174.600 0.005 0.000 1.055 0 S CA 0.000 58.203 58.200 0.004 0.000 1.107 0 S CB 0.000 63.202 63.200 0.004 0.000 0.593 1 M N 3.284 122.887 119.600 0.006 0.000 2.393 1 M HA 0.649 5.129 4.480 -0.000 0.000 0.299 1 M C -1.924 174.381 176.300 0.008 0.000 1.103 1 M CA -0.626 54.678 55.300 0.006 0.000 0.910 1 M CB 1.650 34.254 32.600 0.007 0.000 1.659 1 M HN 0.523 nan 8.290 nan 0.000 0.445 2 V N 5.200 125.119 119.914 0.008 0.000 2.495 2 V HA 0.548 4.668 4.120 -0.000 0.000 0.298 2 V C -0.679 175.421 176.094 0.010 0.000 1.031 2 V CA -0.613 61.692 62.300 0.009 0.000 0.871 2 V CB 1.944 33.771 31.823 0.008 0.000 0.988 2 V HN 0.954 nan 8.190 nan 0.000 0.432 3 M N 3.650 123.257 119.600 0.012 0.000 2.456 3 M HA 0.476 4.956 4.480 -0.000 0.000 0.324 3 M C -0.120 176.189 176.300 0.015 0.000 1.124 3 M CA -0.224 55.084 55.300 0.013 0.000 0.959 3 M CB 1.766 34.374 32.600 0.014 0.000 1.692 3 M HN 0.770 nan 8.290 nan 0.000 0.444 4 E N 2.865 123.073 120.200 0.014 0.000 2.502 4 E HA 0.170 4.520 4.350 -0.000 0.000 0.261 4 E C -0.519 176.094 176.600 0.021 0.000 0.974 4 E CA 0.098 56.508 56.400 0.016 0.000 0.936 4 E CB 0.534 30.242 29.700 0.013 0.000 0.926 4 E HN 0.766 nan 8.360 nan 0.000 0.459 5 K N 4.996 125.412 120.400 0.028 0.000 2.527 5 K HA 0.090 4.410 4.320 -0.000 0.000 0.278 5 K C -2.194 174.428 176.600 0.036 0.000 0.981 5 K CA -0.446 55.866 56.287 0.042 0.000 1.009 5 K CB -0.791 31.740 32.500 0.052 0.000 0.895 5 K HN 0.510 nan 8.250 nan 0.000 0.493 6 P HA 0.105 nan 4.420 nan 0.000 0.272 6 P C -0.046 177.256 177.300 0.003 0.000 1.223 6 P CA -0.215 62.894 63.100 0.015 0.000 0.784 6 P CB 0.759 32.465 31.700 0.010 0.000 0.923 7 S N 1.869 117.558 115.700 -0.019 0.000 2.584 7 S HA 0.144 4.614 4.470 -0.000 0.000 0.270 7 S C -1.609 172.948 174.600 -0.071 0.000 1.346 7 S CA -0.744 57.437 58.200 -0.033 0.000 1.018 7 S CB -0.217 62.960 63.200 -0.038 0.000 0.899 7 S HN 0.255 nan 8.310 nan 0.000 0.542 8 P HA -0.123 nan 4.420 nan 0.000 0.216 8 P C 1.664 178.852 177.300 -0.188 0.000 1.153 8 P CA 0.553 63.569 63.100 -0.140 0.000 0.858 8 P CB -0.061 31.570 31.700 -0.114 0.000 0.789 9 L N 0.099 121.211 121.223 -0.186 0.000 2.012 9 L HA -0.149 4.191 4.340 -0.000 0.000 0.210 9 L C 2.004 178.785 176.870 -0.147 0.000 1.073 9 L CA 1.878 56.601 54.840 -0.195 0.000 0.748 9 L CB -1.612 40.341 42.059 -0.177 0.000 0.891 9 L HN -0.075 nan 8.230 nan 0.000 0.431 10 L N -3.472 117.683 121.223 -0.113 0.000 2.395 10 L HA 0.058 4.398 4.340 -0.000 0.000 0.218 10 L C 2.009 178.814 176.870 -0.109 0.000 1.130 10 L CA 1.028 55.813 54.840 -0.090 0.000 0.826 10 L CB -1.019 41.005 42.059 -0.058 0.000 0.941 10 L HN -0.010 nan 8.230 nan 0.000 0.451 11 V N 1.310 121.127 119.914 -0.162 0.000 2.307 11 V HA -0.107 4.013 4.120 -0.000 0.000 0.245 11 V C 2.773 178.720 176.094 -0.245 0.000 1.045 11 V CA 1.940 64.085 62.300 -0.259 0.000 1.024 11 V CB -1.341 30.204 31.823 -0.464 0.000 0.651 11 V HN 0.620 nan 8.190 nan 0.000 0.449 12 G N -0.568 108.099 108.800 -0.222 0.000 2.446 12 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.217 12 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.217 12 G C 1.744 176.601 174.900 -0.072 0.000 1.168 12 G CA 0.987 45.998 45.100 -0.148 0.000 0.771 12 G HN 0.394 nan 8.290 nan 0.000 0.551 13 R N -0.042 120.405 120.500 -0.090 0.000 2.096 13 R HA -0.074 4.266 4.340 -0.000 0.000 0.235 13 R C 2.485 178.751 176.300 -0.056 0.000 1.127 13 R CA 1.590 57.649 56.100 -0.069 0.000 0.968 13 R CB -0.152 30.102 30.300 -0.076 0.000 0.861 13 R HN 0.363 nan 8.270 nan 0.000 0.440 14 E N -0.151 120.015 120.200 -0.056 0.000 2.106 14 E HA -0.178 4.172 4.350 -0.000 0.000 0.192 14 E C 1.494 178.057 176.600 -0.061 0.000 0.984 14 E CA 1.099 57.474 56.400 -0.043 0.000 0.806 14 E CB -0.337 29.347 29.700 -0.026 0.000 0.750 14 E HN 0.324 nan 8.360 nan 0.000 0.458 15 F N 0.096 119.926 119.950 -0.201 0.000 2.102 15 F HA -0.148 4.379 4.527 -0.000 0.000 0.298 15 F C 1.973 177.609 175.800 -0.274 0.000 1.105 15 F CA 1.418 59.240 58.000 -0.296 0.000 1.239 15 F CB -0.586 38.131 39.000 -0.471 0.000 0.991 15 F HN -0.066 nan 8.300 nan 0.000 0.474 16 V N 1.560 121.217 119.914 -0.427 0.000 2.332 16 V HA -0.318 3.802 4.120 -0.000 0.000 0.248 16 V C 2.682 178.721 176.094 -0.091 0.000 1.055 16 V CA 2.323 64.468 62.300 -0.258 0.000 1.038 16 V CB -0.889 30.964 31.823 0.051 0.000 0.651 16 V HN 0.377 nan 8.190 nan 0.000 0.450 17 R N -0.230 120.227 120.500 -0.072 0.000 2.083 17 R HA -0.229 4.111 4.340 -0.000 0.000 0.237 17 R C 2.388 178.666 176.300 -0.035 0.000 1.137 17 R CA 2.121 58.214 56.100 -0.011 0.000 0.951 17 R CB -0.242 30.049 30.300 -0.015 0.000 0.851 17 R HN 0.596 nan 8.270 nan 0.000 0.434 18 Q N -0.989 118.741 119.800 -0.118 0.000 2.079 18 Q HA -0.222 4.118 4.340 -0.000 0.000 0.200 18 Q C 1.904 177.853 176.000 -0.085 0.000 0.974 18 Q CA 1.887 57.648 55.803 -0.070 0.000 0.840 18 Q CB -0.245 28.482 28.738 -0.017 0.000 0.898 18 Q HN 0.441 nan 8.270 nan 0.000 0.430 19 Y N -0.296 119.669 120.300 -0.558 0.000 2.114 19 Y HA -0.307 4.243 4.550 -0.000 0.000 0.284 19 Y C 1.632 177.285 175.900 -0.413 0.000 1.143 19 Y CA 1.699 59.418 58.100 -0.635 0.000 1.135 19 Y CB -0.164 37.541 38.460 -1.258 0.000 0.980 19 Y HN 0.085 nan 8.280 nan 0.000 0.499 20 Y N -0.441 119.868 120.300 0.015 0.000 2.457 20 Y HA -0.116 4.434 4.550 -0.000 0.000 0.292 20 Y C 2.554 178.421 175.900 -0.056 0.000 1.125 20 Y CA 1.508 59.602 58.100 -0.010 0.000 1.254 20 Y CB -0.679 37.834 38.460 0.089 0.000 1.012 20 Y HN 0.097 nan 8.280 nan 0.000 0.555 21 T N 0.017 114.607 114.554 0.060 0.000 2.812 21 T HA -0.147 4.203 4.350 -0.000 0.000 0.264 21 T C 1.912 176.600 174.700 -0.020 0.000 1.042 21 T CA 1.119 63.237 62.100 0.030 0.000 1.140 21 T CB -0.467 68.415 68.868 0.023 0.000 0.870 21 T HN 0.143 nan 8.240 nan 0.000 0.445 22 L N 0.895 122.077 121.223 -0.068 0.000 2.109 22 L HA 0.162 4.502 4.340 -0.000 0.000 0.207 22 L C 2.079 178.851 176.870 -0.164 0.000 1.086 22 L CA 1.172 55.951 54.840 -0.102 0.000 0.760 22 L CB -0.707 41.299 42.059 -0.089 0.000 0.910 22 L HN 0.142 nan 8.230 nan 0.000 0.437 23 L N 0.020 121.075 121.223 -0.281 0.000 2.079 23 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 23 L C 2.320 179.094 176.870 -0.161 0.000 1.081 23 L CA 1.997 56.615 54.840 -0.369 0.000 0.752 23 L CB -0.905 40.828 42.059 -0.542 0.000 0.896 23 L HN 0.569 nan 8.230 nan 0.000 0.433 24 N N -1.413 117.257 118.700 -0.050 0.000 2.251 24 N HA -0.145 4.595 4.740 -0.000 0.000 0.181 24 N C 1.725 177.246 175.510 0.019 0.000 1.019 24 N CA 1.083 54.149 53.050 0.026 0.000 0.862 24 N CB 0.046 38.574 38.487 0.069 0.000 0.992 24 N HN 0.536 nan 8.380 nan 0.000 0.429 25 Q N -0.226 119.572 119.800 -0.002 0.000 2.096 25 Q HA 0.148 4.488 4.340 -0.000 0.000 0.197 25 Q C 0.074 176.069 176.000 -0.008 0.000 0.964 25 Q CA 1.011 56.814 55.803 -0.000 0.000 0.838 25 Q CB 0.318 29.052 28.738 -0.006 0.000 0.906 25 Q HN 0.395 nan 8.270 nan 0.000 0.444 26 A N 0.799 123.601 122.820 -0.030 0.000 3.158 26 A HA 0.257 4.577 4.320 -0.000 0.000 0.302 26 A C -2.270 175.293 177.584 -0.035 0.000 1.162 26 A CA -0.929 51.094 52.037 -0.023 0.000 0.824 26 A CB 0.614 19.595 19.000 -0.032 0.000 1.322 26 A HN -0.048 nan 8.150 nan 0.000 0.510 27 P HA -0.156 nan 4.420 nan 0.000 0.222 27 P C 0.754 178.082 177.300 0.046 0.000 1.147 27 P CA 1.335 64.415 63.100 -0.034 0.000 0.790 27 P CB 0.030 31.752 31.700 0.038 0.000 0.780 28 D N -1.108 119.345 120.400 0.089 0.000 2.351 28 D HA -0.114 4.526 4.640 -0.000 0.000 0.216 28 D C 1.343 177.807 176.300 0.273 0.000 0.968 28 D CA 0.817 54.941 54.000 0.207 0.000 0.899 28 D CB -0.309 40.587 40.800 0.161 0.000 0.907 28 D HN 0.154 nan 8.370 nan 0.000 0.514 29 M N -0.147 119.500 119.600 0.079 0.000 2.382 29 M HA 0.139 4.619 4.480 -0.000 0.000 0.247 29 M C 1.819 177.996 176.300 -0.206 0.000 1.104 29 M CA -0.138 55.105 55.300 -0.096 0.000 1.030 29 M CB 0.015 32.527 32.600 -0.146 0.000 1.424 29 M HN 0.011 nan 8.290 nan 0.000 0.486 30 L N 1.283 122.484 121.223 -0.035 0.000 2.131 30 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 30 L C 2.832 179.848 176.870 0.243 0.000 1.092 30 L CA 1.637 56.507 54.840 0.050 0.000 0.759 30 L CB -0.597 41.489 42.059 0.046 0.000 0.903 30 L HN 0.441 nan 8.230 nan 0.000 0.435 31 H N -1.086 118.103 119.070 0.199 0.000 2.518 31 H HA -0.145 4.411 4.556 -0.000 0.000 0.292 31 H C 1.852 177.332 175.328 0.253 0.000 1.068 31 H CA 1.043 57.251 56.048 0.267 0.000 1.275 31 H CB -0.409 29.428 29.762 0.126 0.000 1.375 31 H HN 0.398 nan 8.280 nan 0.000 0.563 32 R N -0.393 119.854 120.500 -0.423 0.000 2.237 32 R HA -0.033 4.307 4.340 -0.000 0.000 0.219 32 R C 1.403 177.621 176.300 -0.137 0.000 1.080 32 R CA 0.839 56.715 56.100 -0.373 0.000 0.995 32 R CB -0.138 29.851 30.300 -0.518 0.000 0.875 32 R HN 0.247 nan 8.270 nan 0.000 0.462 33 F N -0.750 119.206 119.950 0.011 0.000 2.456 33 F HA 0.014 4.541 4.527 -0.000 0.000 0.298 33 F C 0.510 176.230 175.800 -0.133 0.000 1.104 33 F CA 0.366 58.313 58.000 -0.088 0.000 1.435 33 F CB -0.139 38.737 39.000 -0.207 0.000 1.078 33 F HN -0.131 nan 8.300 nan 0.000 0.546 34 Y N -0.856 119.649 120.300 0.342 0.000 2.453 34 Y HA 0.633 5.183 4.550 0.000 0.000 0.326 34 Y C 0.844 176.836 175.900 0.153 0.000 1.186 34 Y CA -0.987 57.288 58.100 0.291 0.000 1.200 34 Y CB 0.738 39.346 38.460 0.247 0.000 1.247 34 Y HN -0.172 nan 8.280 nan 0.000 0.482 35 G N 0.009 108.970 108.800 0.267 0.000 3.108 35 G HA2 0.336 4.296 3.960 -0.000 0.000 0.268 35 G HA3 0.336 4.296 3.960 -0.000 0.000 0.268 35 G C -0.066 174.887 174.900 0.088 0.000 1.361 35 G CA -1.026 44.106 45.100 0.053 0.000 1.047 35 G HN 0.686 nan 8.290 nan 0.000 0.540 36 K N -1.177 119.242 120.400 0.033 0.000 2.147 36 K HA -0.035 4.285 4.320 -0.000 0.000 0.205 36 K C 1.095 177.740 176.600 0.075 0.000 1.049 36 K CA 1.879 58.196 56.287 0.051 0.000 0.936 36 K CB -0.102 32.415 32.500 0.028 0.000 0.722 36 K HN 0.358 nan 8.250 nan 0.000 0.446 37 N N 0.374 119.108 118.700 0.057 0.000 2.230 37 N HA 0.079 4.819 4.740 -0.000 0.000 0.202 37 N C -0.835 174.679 175.510 0.007 0.000 1.119 37 N CA -0.337 52.748 53.050 0.058 0.000 0.851 37 N CB 0.899 39.431 38.487 0.075 0.000 0.990 37 N HN 0.016 nan 8.380 nan 0.000 0.497 38 S N 0.625 116.354 115.700 0.048 0.000 2.564 38 S HA 0.215 4.685 4.470 -0.000 0.000 0.278 38 S C 0.443 175.164 174.600 0.202 0.000 1.333 38 S CA -0.704 57.562 58.200 0.111 0.000 1.048 38 S CB 0.900 64.319 63.200 0.365 0.000 0.900 38 S HN 0.335 nan 8.310 nan 0.000 0.505 39 S N 2.132 117.948 115.700 0.192 0.000 2.549 39 S HA 0.705 5.175 4.470 -0.000 0.000 0.297 39 S C -1.113 173.544 174.600 0.096 0.000 1.115 39 S CA -0.704 57.500 58.200 0.007 0.000 1.059 39 S CB 0.941 64.170 63.200 0.047 0.000 1.046 39 S HN 0.726 nan 8.310 nan 0.000 0.506 40 Y N 1.355 121.537 120.300 -0.196 0.000 2.441 40 Y HA 0.645 5.195 4.550 -0.000 0.000 0.334 40 Y C -1.627 174.213 175.900 -0.101 0.000 1.061 40 Y CA -0.804 57.238 58.100 -0.098 0.000 1.032 40 Y CB 1.626 39.968 38.460 -0.197 0.000 1.266 40 Y HN 0.838 nan 8.280 nan 0.000 0.441 41 V N 6.653 126.253 119.914 -0.524 0.000 2.777 41 V HA 0.384 4.504 4.120 -0.000 0.000 0.306 41 V C -1.870 173.966 176.094 -0.430 0.000 1.112 41 V CA -0.293 61.793 62.300 -0.357 0.000 0.917 41 V CB 1.911 33.645 31.823 -0.148 0.000 1.018 41 V HN 0.889 nan 8.190 nan 0.000 0.426 42 H N 5.131 123.981 119.070 -0.368 0.000 2.380 42 H HA 0.491 5.047 4.556 -0.000 0.000 0.231 42 H C 0.441 175.770 175.328 0.001 0.000 1.415 42 H CA 0.731 56.614 56.048 -0.276 0.000 1.433 42 H CB 0.819 30.371 29.762 -0.350 0.000 1.544 42 H HN 1.260 nan 8.280 nan 0.000 0.503 43 G N 1.607 110.438 108.800 0.052 0.000 2.564 43 G HA2 0.009 3.969 3.960 -0.000 0.000 0.273 43 G HA3 0.009 3.969 3.960 -0.000 0.000 0.273 43 G C 0.347 175.350 174.900 0.171 0.000 1.242 43 G CA 0.150 45.351 45.100 0.170 0.000 0.951 43 G HN 1.576 nan 8.290 nan 0.000 0.564 44 G N -2.586 106.341 108.800 0.213 0.000 2.692 44 G HA2 0.362 4.322 3.960 -0.000 0.000 0.686 44 G HA3 0.362 4.322 3.960 -0.000 0.000 0.686 44 G C -0.682 174.272 174.900 0.090 0.000 1.243 44 G CA 0.042 45.224 45.100 0.136 0.000 0.782 44 G HN 1.584 nan 8.290 nan 0.000 0.625 45 L N 1.480 122.742 121.223 0.064 0.000 2.386 45 L HA 0.508 4.847 4.340 -0.000 0.000 0.271 45 L C 0.237 177.126 176.870 0.032 0.000 0.993 45 L CA -1.189 53.677 54.840 0.043 0.000 0.819 45 L CB 2.015 44.096 42.059 0.036 0.000 1.294 45 L HN 0.942 nan 8.230 nan 0.000 0.414 52 A N 1.178 124.018 122.820 0.032 0.000 2.406 52 A HA 0.456 4.776 4.320 -0.000 0.000 0.243 52 A C 0.015 177.614 177.584 0.026 0.000 1.082 52 A CA 0.051 52.108 52.037 0.034 0.000 0.786 52 A CB 0.091 19.119 19.000 0.046 0.000 1.029 52 A HN 0.506 nan 8.150 nan 0.000 0.495 53 D N 0.081 120.499 120.400 0.030 0.000 2.312 53 D HA 0.498 5.138 4.640 -0.000 0.000 0.248 53 D C 0.523 176.828 176.300 0.010 0.000 1.086 53 D CA 0.539 54.559 54.000 0.032 0.000 0.948 53 D CB 1.506 42.340 40.800 0.056 0.000 1.162 53 D HN 0.706 nan 8.370 nan 0.000 0.446 54 A N 0.629 123.434 122.820 -0.025 0.000 2.332 54 A HA 0.489 4.809 4.320 -0.000 0.000 0.258 54 A C 0.095 177.561 177.584 -0.197 0.000 1.087 54 A CA -0.502 51.451 52.037 -0.141 0.000 0.802 54 A CB 0.502 19.348 19.000 -0.256 0.000 1.042 54 A HN 0.368 nan 8.150 nan 0.000 0.489 55 V N -1.387 118.384 119.914 -0.238 0.000 2.769 55 V HA 0.801 4.921 4.120 -0.000 0.000 0.312 55 V C -1.130 174.724 176.094 -0.401 0.000 1.058 55 V CA -0.881 61.316 62.300 -0.172 0.000 0.952 55 V CB 1.115 32.933 31.823 -0.009 0.000 1.019 55 V HN 0.694 nan 8.190 nan 0.000 0.445 56 Y N 1.421 121.760 120.300 0.065 0.000 2.409 56 Y HA 0.835 5.385 4.550 -0.000 0.000 0.343 56 Y C 0.733 176.657 175.900 0.041 0.000 0.973 56 Y CA 0.222 58.358 58.100 0.061 0.000 1.064 56 Y CB 2.012 40.505 38.460 0.056 0.000 1.207 56 Y HN 1.441 nan 8.280 nan 0.000 0.452 57 G N 2.040 110.944 108.800 0.173 0.000 2.705 57 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.686 57 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.686 57 G C 0.236 175.176 174.900 0.067 0.000 1.285 57 G CA -0.126 45.046 45.100 0.120 0.000 0.800 57 G HN 0.727 nan 8.290 nan 0.000 0.611 58 Q N 0.752 120.606 119.800 0.090 0.000 2.045 58 Q HA -0.207 4.133 4.340 -0.000 0.000 0.206 58 Q C 3.154 179.177 176.000 0.037 0.000 0.991 58 Q CA 3.627 59.490 55.803 0.099 0.000 0.851 58 Q CB -0.347 28.477 28.738 0.144 0.000 0.911 58 Q HN 1.213 nan 8.270 nan 0.000 0.418 59 K N 0.791 121.203 120.400 0.019 0.000 2.032 59 K HA -0.198 4.122 4.320 -0.000 0.000 0.209 59 K C 1.702 178.298 176.600 -0.006 0.000 1.048 59 K CA 1.769 58.053 56.287 -0.005 0.000 0.927 59 K CB -0.826 31.673 32.500 -0.002 0.000 0.712 59 K HN 0.323 nan 8.250 nan 0.000 0.441 60 E N 0.050 120.244 120.200 -0.010 0.000 2.152 60 E HA 0.011 4.361 4.350 -0.000 0.000 0.192 60 E C 2.102 178.644 176.600 -0.097 0.000 0.983 60 E CA 0.962 57.345 56.400 -0.028 0.000 0.818 60 E CB -0.207 29.498 29.700 0.009 0.000 0.758 60 E HN 0.676 nan 8.360 nan 0.000 0.467 61 I N 0.573 121.051 120.570 -0.154 0.000 2.163 61 I HA -0.287 3.882 4.170 -0.000 0.000 0.240 61 I C 2.609 178.514 176.117 -0.354 0.000 1.081 61 I CA 1.288 62.353 61.300 -0.392 0.000 1.353 61 I CB -0.410 37.240 38.000 -0.584 0.000 1.054 61 I HN 0.124 nan 8.210 nan 0.000 0.407 62 H N 1.347 120.262 119.070 -0.258 0.000 2.319 62 H HA -0.230 4.327 4.556 0.000 0.000 0.297 62 H C 2.389 177.605 175.328 -0.187 0.000 1.097 62 H CA 2.070 57.984 56.048 -0.224 0.000 1.285 62 H CB -0.130 29.410 29.762 -0.372 0.000 1.368 62 H HN 0.063 nan 8.280 nan 0.000 0.495 63 R N -0.229 120.115 120.500 -0.260 0.000 2.081 63 R HA -0.142 4.198 4.340 -0.000 0.000 0.235 63 R C 2.229 178.401 176.300 -0.213 0.000 1.131 63 R CA 1.737 57.689 56.100 -0.247 0.000 0.960 63 R CB -0.075 30.159 30.300 -0.109 0.000 0.856 63 R HN 0.184 nan 8.270 nan 0.000 0.436 64 K N -0.072 120.220 120.400 -0.181 0.000 2.057 64 K HA -0.072 4.248 4.320 -0.000 0.000 0.206 64 K C 1.764 178.293 176.600 -0.118 0.000 1.050 64 K CA 1.346 57.566 56.287 -0.111 0.000 0.935 64 K CB -0.239 32.236 32.500 -0.040 0.000 0.715 64 K HN 0.001 nan 8.250 nan 0.000 0.439 65 V N 0.814 120.603 119.914 -0.209 0.000 2.343 65 V HA -0.267 3.853 4.120 -0.000 0.000 0.247 65 V C 2.327 178.380 176.094 -0.069 0.000 1.051 65 V CA 1.682 63.943 62.300 -0.066 0.000 1.036 65 V CB -0.454 31.286 31.823 -0.138 0.000 0.654 65 V HN 0.362 nan 8.190 nan 0.000 0.451 66 M N 0.600 120.067 119.600 -0.223 0.000 2.175 66 M HA -0.084 4.396 4.480 -0.000 0.000 0.264 66 M C 2.536 178.736 176.300 -0.167 0.000 1.063 66 M CA 2.097 57.270 55.300 -0.211 0.000 1.119 66 M CB -1.477 30.918 32.600 -0.341 0.000 1.377 66 M HN 0.639 nan 8.290 nan 0.000 0.415 67 S N -0.274 115.328 115.700 -0.163 0.000 2.423 67 S HA -0.156 4.314 4.470 -0.000 0.000 0.231 67 S C 1.739 176.237 174.600 -0.170 0.000 1.014 67 S CA 0.896 59.015 58.200 -0.134 0.000 0.965 67 S CB -0.411 62.730 63.200 -0.099 0.000 0.785 67 S HN 0.560 nan 8.310 nan 0.000 0.495 68 Q N 0.969 120.616 119.800 -0.256 0.000 2.472 68 Q HA 0.183 4.523 4.340 -0.000 0.000 0.208 68 Q C -0.459 175.202 176.000 -0.564 0.000 0.958 68 Q CA 0.040 55.568 55.803 -0.459 0.000 0.932 68 Q CB -0.393 27.908 28.738 -0.728 0.000 1.007 68 Q HN 0.737 nan 8.270 nan 0.000 0.508 69 N N 0.303 118.791 118.700 -0.352 0.000 2.667 69 N HA -0.198 4.542 4.740 -0.000 0.000 0.263 69 N C -1.415 173.968 175.510 -0.211 0.000 1.038 69 N CA -0.044 52.880 53.050 -0.210 0.000 0.749 69 N CB -0.991 37.413 38.487 -0.140 0.000 0.892 69 N HN 0.146 nan 8.380 nan 0.000 0.546 70 F N 0.547 120.464 119.950 -0.055 0.000 2.502 70 F HA 0.259 4.787 4.527 0.000 0.000 0.371 70 F C 1.351 177.142 175.800 -0.015 0.000 1.083 70 F CA 0.113 58.090 58.000 -0.039 0.000 1.174 70 F CB 1.099 40.055 39.000 -0.073 0.000 1.096 70 F HN 0.020 nan 8.300 nan 0.000 0.545 71 T N 4.120 118.776 114.554 0.171 0.000 3.032 71 T HA 0.267 4.617 4.350 -0.000 0.000 0.312 71 T C -0.336 174.433 174.700 0.115 0.000 1.078 71 T CA -0.810 61.356 62.100 0.110 0.000 1.028 71 T CB 0.318 69.222 68.868 0.060 0.000 1.091 71 T HN 0.596 nan 8.240 nan 0.000 0.457 72 N N 1.634 120.395 118.700 0.102 0.000 2.727 72 N HA -0.152 4.588 4.740 -0.000 0.000 0.249 72 N C 0.029 175.626 175.510 0.145 0.000 1.048 72 N CA 0.674 53.785 53.050 0.103 0.000 0.714 72 N CB -2.200 36.334 38.487 0.077 0.000 0.959 72 N HN 0.653 nan 8.380 nan 0.000 0.544 73 C N 0.563 119.965 119.300 0.171 0.000 2.642 73 C HA 0.090 4.550 4.460 -0.000 0.000 0.420 73 C C 1.261 176.392 174.990 0.235 0.000 1.349 73 C CA -0.030 59.118 59.018 0.216 0.000 1.821 73 C CB -0.646 27.218 27.740 0.207 0.000 2.637 73 C HN 0.407 nan 8.230 nan 0.000 0.605 74 H N 0.994 120.152 119.070 0.146 0.000 2.547 74 H HA 0.540 5.095 4.556 -0.000 0.000 0.342 74 H C -0.527 174.885 175.328 0.139 0.000 1.048 74 H CA 0.051 56.172 56.048 0.122 0.000 1.204 74 H CB 1.073 30.896 29.762 0.101 0.000 1.493 74 H HN 0.678 nan 8.280 nan 0.000 0.511 75 T N 5.257 119.597 114.554 -0.356 0.000 2.861 75 T HA 0.396 4.745 4.350 -0.000 0.000 0.287 75 T C -0.706 173.777 174.700 -0.361 0.000 1.003 75 T CA -1.041 60.911 62.100 -0.248 0.000 0.977 75 T CB 1.250 69.977 68.868 -0.234 0.000 0.996 75 T HN 0.500 nan 8.240 nan 0.000 0.448 76 K N 2.693 122.981 120.400 -0.187 0.000 2.521 76 K HA 0.392 4.712 4.320 -0.000 0.000 0.248 76 K C -0.697 175.840 176.600 -0.105 0.000 0.978 76 K CA -0.776 55.431 56.287 -0.133 0.000 0.947 76 K CB 1.099 33.562 32.500 -0.061 0.000 1.165 76 K HN 0.419 nan 8.250 nan 0.000 0.445 77 I N 4.296 124.808 120.570 -0.097 0.000 2.363 77 I HA 0.105 4.275 4.170 -0.000 0.000 0.292 77 I C 1.376 177.448 176.117 -0.075 0.000 1.075 77 I CA 0.072 61.318 61.300 -0.090 0.000 1.333 77 I CB 0.638 38.613 38.000 -0.042 0.000 1.415 77 I HN 0.478 nan 8.210 nan 0.000 0.502 78 R N 3.440 123.879 120.500 -0.101 0.000 2.128 78 R HA 0.087 4.427 4.340 -0.000 0.000 0.211 78 R C 0.141 176.465 176.300 0.040 0.000 1.067 78 R CA 0.582 56.653 56.100 -0.049 0.000 1.010 78 R CB -0.053 30.196 30.300 -0.084 0.000 0.922 78 R HN 0.618 nan 8.270 nan 0.000 0.457 79 H N -1.176 117.834 119.070 -0.099 0.000 3.038 79 H HA 0.433 4.989 4.556 0.000 0.000 0.362 79 H C -1.760 173.545 175.328 -0.038 0.000 1.167 79 H CA -0.538 55.472 56.048 -0.062 0.000 1.197 79 H CB 1.718 31.443 29.762 -0.062 0.000 1.840 79 H HN -0.266 nan 8.280 nan 0.000 0.540 80 V N 4.707 124.239 119.914 -0.638 0.000 2.525 80 V HA 0.299 4.419 4.120 -0.000 0.000 0.299 80 V C -0.752 174.999 176.094 -0.571 0.000 1.034 80 V CA -0.754 61.310 62.300 -0.393 0.000 0.863 80 V CB 1.718 33.433 31.823 -0.180 0.000 0.999 80 V HN 0.780 nan 8.190 nan 0.000 0.423 81 D N 3.219 123.469 120.400 -0.251 0.000 2.256 81 D HA 0.824 5.464 4.640 -0.000 0.000 0.246 81 D C -0.503 175.738 176.300 -0.099 0.000 1.042 81 D CA 0.022 53.967 54.000 -0.092 0.000 0.841 81 D CB 2.434 43.325 40.800 0.151 0.000 1.223 81 D HN 0.775 nan 8.370 nan 0.000 0.470 82 A N 3.220 125.872 122.820 -0.281 0.000 2.517 82 A HA 0.611 4.931 4.320 -0.000 0.000 0.297 82 A C -1.360 175.869 177.584 -0.591 0.000 1.050 82 A CA -0.637 51.240 52.037 -0.267 0.000 0.694 82 A CB 1.622 20.499 19.000 -0.204 0.000 1.277 82 A HN 0.618 nan 8.150 nan 0.000 0.400 83 H N 0.303 119.350 119.070 -0.038 0.000 2.961 83 H HA 0.647 5.203 4.556 0.000 0.000 0.371 83 H C 0.130 175.440 175.328 -0.030 0.000 1.190 83 H CA -0.017 56.015 56.048 -0.027 0.000 1.138 83 H CB 2.167 31.922 29.762 -0.012 0.000 1.816 83 H HN 1.015 nan 8.280 nan 0.000 0.551 84 A N 1.584 124.458 122.820 0.089 0.000 2.462 84 A HA 0.385 4.705 4.320 -0.000 0.000 0.243 84 A C 0.700 178.318 177.584 0.056 0.000 1.076 84 A CA 0.545 52.613 52.037 0.053 0.000 0.773 84 A CB 0.414 19.443 19.000 0.048 0.000 1.010 84 A HN 0.645 nan 8.150 nan 0.000 0.493 85 T N 1.113 115.687 114.554 0.034 0.000 2.604 85 T HA 0.551 4.901 4.350 -0.000 0.000 0.267 85 T C -0.040 174.665 174.700 0.009 0.000 0.923 85 T CA -0.701 61.411 62.100 0.019 0.000 1.077 85 T CB 0.037 68.912 68.868 0.011 0.000 1.392 85 T HN 0.531 nan 8.240 nan 0.000 0.531 86 L N 2.630 123.850 121.223 -0.005 0.000 2.543 86 L HA 0.125 4.465 4.340 -0.000 0.000 0.285 86 L C 0.680 177.542 176.870 -0.014 0.000 1.236 86 L CA 0.151 54.983 54.840 -0.012 0.000 0.871 86 L CB -0.337 41.708 42.059 -0.024 0.000 1.121 86 L HN 0.908 nan 8.230 nan 0.000 0.501 87 N N 2.303 120.998 118.700 -0.009 0.000 2.691 87 N HA -0.245 4.495 4.740 -0.000 0.000 0.277 87 N C -0.103 175.405 175.510 -0.003 0.000 1.029 87 N CA 1.020 54.065 53.050 -0.007 0.000 0.798 87 N CB -0.683 37.796 38.487 -0.013 0.000 0.922 87 N HN 0.750 nan 8.380 nan 0.000 0.562 88 D N -2.336 118.071 120.400 0.011 0.000 2.983 88 D HA -0.168 4.472 4.640 -0.000 0.000 0.225 88 D C 0.767 177.111 176.300 0.074 0.000 1.174 88 D CA 1.666 55.686 54.000 0.033 0.000 0.831 88 D CB -1.320 39.483 40.800 0.004 0.000 1.104 88 D HN 0.746 nan 8.370 nan 0.000 0.421 89 G N -1.038 107.790 108.800 0.047 0.000 2.547 89 G HA2 0.560 4.520 3.960 -0.000 0.000 0.291 89 G HA3 0.560 4.520 3.960 -0.000 0.000 0.291 89 G C -0.303 174.630 174.900 0.055 0.000 1.211 89 G CA -0.391 44.743 45.100 0.058 0.000 0.950 89 G HN 0.188 nan 8.290 nan 0.000 0.504 90 V N -0.055 119.858 119.914 -0.002 0.000 2.577 90 V HA 0.421 4.541 4.120 -0.000 0.000 0.303 90 V C -0.353 175.693 176.094 -0.080 0.000 1.042 90 V CA -0.810 61.443 62.300 -0.078 0.000 0.872 90 V CB 1.510 33.193 31.823 -0.234 0.000 0.998 90 V HN 0.571 nan 8.190 nan 0.000 0.423 91 V N 6.694 126.594 119.914 -0.023 0.000 2.394 91 V HA 0.675 4.795 4.120 -0.000 0.000 0.282 91 V C -0.504 175.606 176.094 0.026 0.000 1.031 91 V CA -0.025 62.283 62.300 0.013 0.000 0.881 91 V CB 1.830 33.678 31.823 0.041 0.000 0.982 91 V HN 0.665 nan 8.190 nan 0.000 0.451 92 V N 6.736 126.684 119.914 0.057 0.000 2.540 92 V HA 0.509 4.629 4.120 -0.000 0.000 0.302 92 V C -0.314 175.857 176.094 0.128 0.000 1.035 92 V CA -0.581 61.773 62.300 0.090 0.000 0.873 92 V CB 1.611 33.519 31.823 0.141 0.000 0.992 92 V HN 0.934 nan 8.190 nan 0.000 0.428 93 Q N 3.165 123.024 119.800 0.099 0.000 2.333 93 Q HA 0.709 5.049 4.340 -0.000 0.000 0.268 93 Q C -1.798 174.251 176.000 0.083 0.000 1.007 93 Q CA -0.409 55.445 55.803 0.084 0.000 0.810 93 Q CB 2.088 30.878 28.738 0.086 0.000 1.264 93 Q HN 0.633 nan 8.270 nan 0.000 0.452 94 V N 5.164 125.133 119.914 0.090 0.000 2.540 94 V HA 0.538 4.658 4.120 -0.000 0.000 0.302 94 V C -0.325 175.744 176.094 -0.041 0.000 1.035 94 V CA -0.600 61.758 62.300 0.098 0.000 0.873 94 V CB 1.833 33.841 31.823 0.308 0.000 0.992 94 V HN 0.870 nan 8.190 nan 0.000 0.428 95 M N 3.790 123.294 119.600 -0.160 0.000 2.259 95 M HA 0.793 5.273 4.480 -0.000 0.000 0.304 95 M C 0.214 176.177 176.300 -0.561 0.000 1.019 95 M CA -0.203 54.876 55.300 -0.369 0.000 0.922 95 M CB 2.074 34.575 32.600 -0.165 0.000 1.600 95 M HN 0.887 nan 8.290 nan 0.000 0.433 96 G N 2.445 110.584 108.800 -1.102 0.000 2.490 96 G HA2 0.710 4.670 3.960 -0.000 0.000 0.308 96 G HA3 0.710 4.670 3.960 -0.000 0.000 0.308 96 G C -2.381 172.091 174.900 -0.714 0.000 1.286 96 G CA -0.716 43.883 45.100 -0.835 0.000 0.825 96 G HN 0.483 nan 8.290 nan 0.000 0.479 97 L N 0.024 121.155 121.223 -0.154 0.000 2.362 97 L HA 0.813 5.153 4.340 -0.000 0.000 0.271 97 L C -0.568 176.537 176.870 0.391 0.000 1.002 97 L CA -0.581 54.354 54.840 0.159 0.000 0.818 97 L CB 2.177 44.293 42.059 0.095 0.000 1.298 97 L HN 0.570 nan 8.230 nan 0.000 0.420 98 L N 2.077 123.618 121.223 0.529 0.000 2.436 98 L HA 0.778 5.118 4.340 -0.000 0.000 0.268 98 L C -0.803 176.318 176.870 0.419 0.000 0.974 98 L CA -0.140 54.984 54.840 0.473 0.000 0.826 98 L CB 2.073 44.472 42.059 0.566 0.000 1.291 98 L HN 0.765 nan 8.230 nan 0.000 0.406 99 S N 2.598 118.501 115.700 0.338 0.000 2.502 99 S HA 0.574 5.044 4.470 -0.000 0.000 0.304 99 S C -0.973 173.785 174.600 0.264 0.000 1.097 99 S CA -0.770 57.593 58.200 0.271 0.000 1.045 99 S CB 1.690 65.030 63.200 0.233 0.000 1.019 99 S HN 0.661 nan 8.310 nan 0.000 0.481 100 N N 2.178 121.009 118.700 0.218 0.000 2.362 100 N HA 0.392 5.132 4.740 -0.000 0.000 0.298 100 N C -0.185 175.395 175.510 0.117 0.000 1.048 100 N CA -0.162 53.007 53.050 0.197 0.000 0.858 100 N CB 0.875 39.478 38.487 0.193 0.000 1.218 100 N HN 0.780 nan 8.380 nan 0.000 0.488 101 N N 2.985 121.747 118.700 0.104 0.000 2.716 101 N HA -0.247 4.493 4.740 -0.000 0.000 0.250 101 N C -1.020 174.522 175.510 0.053 0.000 1.033 101 N CA 1.104 54.192 53.050 0.063 0.000 0.727 101 N CB -1.396 37.110 38.487 0.032 0.000 0.950 101 N HN 0.769 nan 8.380 nan 0.000 0.541 102 N N -2.046 116.693 118.700 0.066 0.000 2.714 102 N HA -0.240 4.500 4.740 -0.000 0.000 0.250 102 N C -0.129 175.405 175.510 0.041 0.000 1.117 102 N CA 1.447 54.526 53.050 0.047 0.000 0.719 102 N CB -1.028 37.476 38.487 0.027 0.000 1.081 102 N HN 0.727 nan 8.380 nan 0.000 0.557 103 Q N 0.030 119.861 119.800 0.052 0.000 2.204 103 Q HA 0.660 5.000 4.340 -0.000 0.000 0.175 103 Q C 0.565 176.595 176.000 0.050 0.000 1.020 103 Q CA -0.389 55.438 55.803 0.039 0.000 1.078 103 Q CB 0.513 29.267 28.738 0.027 0.000 1.228 103 Q HN 0.323 nan 8.270 nan 0.000 0.550 104 A N 0.663 123.505 122.820 0.036 0.000 2.531 104 A HA 0.106 4.426 4.320 -0.000 0.000 0.236 104 A C -0.341 177.291 177.584 0.081 0.000 1.062 104 A CA 0.052 52.115 52.037 0.043 0.000 0.760 104 A CB -0.307 18.704 19.000 0.018 0.000 0.995 104 A HN 0.540 nan 8.150 nan 0.000 0.501 105 L N 3.281 124.566 121.223 0.103 0.000 2.385 105 L HA 0.202 4.542 4.340 -0.000 0.000 0.281 105 L C 0.635 177.593 176.870 0.148 0.000 1.106 105 L CA 0.319 55.251 54.840 0.154 0.000 0.856 105 L CB 0.115 42.263 42.059 0.148 0.000 1.186 105 L HN 0.716 nan 8.230 nan 0.000 0.453 106 R N 4.125 124.756 120.500 0.217 0.000 2.445 106 R HA 0.470 4.810 4.340 -0.000 0.000 0.308 106 R C -0.556 175.958 176.300 0.358 0.000 0.961 106 R CA -0.911 55.328 56.100 0.232 0.000 0.862 106 R CB 1.678 32.049 30.300 0.118 0.000 1.144 106 R HN 0.505 nan 8.270 nan 0.000 0.447 107 R N 2.691 123.328 120.500 0.229 0.000 2.491 107 R HA 0.190 4.530 4.340 -0.000 0.000 0.283 107 R C -0.432 175.991 176.300 0.205 0.000 1.072 107 R CA 0.229 56.401 56.100 0.121 0.000 1.048 107 R CB 0.348 30.656 30.300 0.013 0.000 0.983 107 R HN 0.462 nan 8.270 nan 0.000 0.450 108 F N -0.480 119.419 119.950 -0.085 0.000 2.613 108 F HA 0.625 5.152 4.527 -0.000 0.000 0.314 108 F C -0.973 174.605 175.800 -0.370 0.000 1.075 108 F CA -1.514 56.252 58.000 -0.391 0.000 0.945 108 F CB 1.532 39.959 39.000 -0.956 0.000 1.310 108 F HN 0.184 nan 8.300 nan 0.000 0.467 109 M N 2.818 122.291 119.600 -0.212 0.000 2.197 109 M HA 0.389 4.869 4.480 -0.000 0.000 0.301 109 M C -1.117 175.086 176.300 -0.161 0.000 0.987 109 M CA -0.358 54.846 55.300 -0.161 0.000 0.921 109 M CB 2.169 34.721 32.600 -0.079 0.000 1.569 109 M HN 0.853 nan 8.290 nan 0.000 0.431 110 Q N 1.533 121.292 119.800 -0.067 0.000 2.397 110 Q HA 0.673 5.013 4.340 -0.000 0.000 0.275 110 Q C -1.533 174.391 176.000 -0.127 0.000 1.090 110 Q CA -0.526 55.203 55.803 -0.123 0.000 0.809 110 Q CB 2.801 31.521 28.738 -0.031 0.000 1.362 110 Q HN 0.645 nan 8.270 nan 0.000 0.431 111 T N 2.777 117.195 114.554 -0.227 0.000 2.881 111 T HA 0.599 4.949 4.350 -0.000 0.000 0.290 111 T C -1.404 173.141 174.700 -0.257 0.000 1.000 111 T CA -0.291 61.722 62.100 -0.144 0.000 0.978 111 T CB 0.424 69.252 68.868 -0.066 0.000 0.997 111 T HN 0.362 nan 8.240 nan 0.000 0.443 112 F N 1.288 121.223 119.950 -0.026 0.000 2.522 112 F HA 0.699 5.226 4.527 0.000 0.000 0.324 112 F C -0.193 175.545 175.800 -0.104 0.000 1.077 112 F CA -1.051 56.899 58.000 -0.083 0.000 0.944 112 F CB 1.791 40.686 39.000 -0.174 0.000 1.175 112 F HN 0.164 nan 8.300 nan 0.000 0.468 113 V N 4.353 124.330 119.914 0.106 0.000 2.407 113 V HA 0.424 4.544 4.120 -0.000 0.000 0.291 113 V C -0.398 175.632 176.094 -0.107 0.000 1.018 113 V CA -0.692 61.612 62.300 0.006 0.000 0.842 113 V CB 1.386 33.230 31.823 0.036 0.000 0.996 113 V HN 0.510 nan 8.190 nan 0.000 0.426 114 L N 4.196 125.292 121.223 -0.212 0.000 2.322 114 L HA 0.954 5.294 4.340 -0.000 0.000 0.279 114 L C 0.231 177.015 176.870 -0.143 0.000 1.036 114 L CA -0.444 54.212 54.840 -0.307 0.000 0.807 114 L CB 1.742 43.528 42.059 -0.455 0.000 1.226 114 L HN 0.703 nan 8.230 nan 0.000 0.433 115 A N 3.218 125.868 122.820 -0.283 0.000 2.498 115 A HA 0.849 5.169 4.320 -0.000 0.000 0.298 115 A C -2.759 174.698 177.584 -0.212 0.000 1.075 115 A CA -1.722 50.180 52.037 -0.225 0.000 0.714 115 A CB 1.669 20.459 19.000 -0.351 0.000 1.299 115 A HN 0.403 nan 8.150 nan 0.000 0.407 116 P HA 0.454 nan 4.420 nan 0.000 0.265 116 P C 0.409 177.705 177.300 -0.006 0.000 1.193 116 P CA 1.987 64.840 63.100 -0.411 0.000 0.765 116 P CB 0.317 31.803 31.700 -0.357 0.000 0.823 125 Y N 0.180 120.541 120.300 0.101 0.000 2.587 125 Y HA 0.891 5.441 4.550 -0.000 0.000 0.337 125 Y C -1.385 174.471 175.900 -0.073 0.000 1.065 125 Y CA -1.577 56.551 58.100 0.047 0.000 1.126 125 Y CB 1.123 39.620 38.460 0.062 0.000 1.279 125 Y HN 0.294 nan 8.280 nan 0.000 0.489 126 V N 3.221 123.043 119.914 -0.154 0.000 2.385 126 V HA 0.084 4.204 4.120 -0.000 0.000 0.269 126 V C 0.351 176.447 176.094 0.002 0.000 1.043 126 V CA -0.022 62.113 62.300 -0.275 0.000 0.906 126 V CB 0.300 31.889 31.823 -0.389 0.000 0.995 126 V HN 1.057 nan 8.190 nan 0.000 0.467 127 H N 4.174 123.157 119.070 -0.144 0.000 2.431 127 H HA 0.197 4.753 4.556 -0.000 0.000 0.295 127 H C 0.473 175.922 175.328 0.202 0.000 1.038 127 H CA 1.031 57.132 56.048 0.089 0.000 1.360 127 H CB 0.517 30.260 29.762 -0.031 0.000 1.433 127 H HN 0.717 nan 8.280 nan 0.000 0.536 128 N N 0.091 118.953 118.700 0.271 0.000 2.260 128 N HA 0.191 4.931 4.740 -0.000 0.000 0.293 128 N C -2.089 173.563 175.510 0.237 0.000 1.058 128 N CA -0.762 52.435 53.050 0.246 0.000 0.824 128 N CB 2.237 40.845 38.487 0.201 0.000 1.551 128 N HN 0.097 nan 8.380 nan 0.000 0.475 129 D N 2.063 122.593 120.400 0.216 0.000 2.421 129 D HA 0.361 5.001 4.640 -0.000 0.000 0.254 129 D C -1.284 174.940 176.300 -0.126 0.000 1.238 129 D CA -0.291 53.747 54.000 0.064 0.000 0.919 129 D CB 0.613 41.678 40.800 0.443 0.000 1.152 129 D HN 0.448 nan 8.370 nan 0.000 0.552 130 I N 4.123 124.565 120.570 -0.215 0.000 2.354 130 I HA 0.364 4.534 4.170 -0.000 0.000 0.286 130 I C -0.782 175.232 176.117 -0.172 0.000 1.007 130 I CA -0.982 60.219 61.300 -0.165 0.000 1.167 130 I CB 1.074 39.013 38.000 -0.102 0.000 1.320 130 I HN 0.229 nan 8.210 nan 0.000 0.458 131 F N 7.077 126.817 119.950 -0.351 0.000 2.507 131 F HA 0.667 5.194 4.527 -0.000 0.000 0.325 131 F C -0.723 174.859 175.800 -0.364 0.000 1.116 131 F CA -0.506 57.261 58.000 -0.389 0.000 0.930 131 F CB 1.112 39.780 39.000 -0.553 0.000 1.146 131 F HN 0.281 nan 8.300 nan 0.000 0.447 132 R N 4.845 125.079 120.500 -0.445 0.000 2.621 132 R HA 0.261 4.601 4.340 -0.000 0.000 0.284 132 R C -1.806 174.279 176.300 -0.359 0.000 0.998 132 R CA -0.909 55.041 56.100 -0.250 0.000 0.895 132 R CB 1.667 31.900 30.300 -0.111 0.000 1.195 132 R HN 0.648 nan 8.270 nan 0.000 0.450 133 Y N 1.964 122.258 120.300 -0.010 0.000 2.319 133 Y HA 0.049 4.599 4.550 -0.000 0.000 0.328 133 Y C 1.978 177.922 175.900 0.074 0.000 1.133 133 Y CA 0.213 58.351 58.100 0.063 0.000 1.265 133 Y CB 0.903 39.459 38.460 0.161 0.000 1.218 133 Y HN 0.483 nan 8.280 nan 0.000 0.508 134 Q N 1.060 121.026 119.800 0.277 0.000 2.170 134 Q HA -0.198 4.142 4.340 -0.000 0.000 0.203 134 Q C 1.176 177.362 176.000 0.310 0.000 0.976 134 Q CA 1.600 57.602 55.803 0.331 0.000 0.858 134 Q CB -0.035 28.859 28.738 0.260 0.000 0.907 134 Q HN 0.824 nan 8.270 nan 0.000 0.433 135 D N -0.078 120.457 120.400 0.226 0.000 2.371 135 D HA -0.136 4.504 4.640 -0.000 0.000 0.221 135 D C 0.729 177.099 176.300 0.118 0.000 0.986 135 D CA 0.747 54.838 54.000 0.151 0.000 0.899 135 D CB -0.068 40.785 40.800 0.089 0.000 0.902 135 D HN 0.305 nan 8.370 nan 0.000 0.530 136 E N -0.601 119.679 120.200 0.133 0.000 2.481 136 E HA 0.141 4.491 4.350 -0.000 0.000 0.198 136 E C 1.055 177.669 176.600 0.022 0.000 1.027 136 E CA -0.068 56.383 56.400 0.086 0.000 0.900 136 E CB 1.060 30.837 29.700 0.128 0.000 0.993 136 E HN 0.150 nan 8.360 nan 0.000 0.482 137 V N -0.220 119.686 119.914 -0.014 0.000 3.137 137 V HA 0.146 4.266 4.120 -0.000 0.000 0.236 137 V C 0.030 175.929 176.094 -0.324 0.000 1.260 137 V CA 0.317 62.491 62.300 -0.210 0.000 1.244 137 V CB 0.430 32.055 31.823 -0.330 0.000 1.016 137 V HN 0.022 nan 8.190 nan 0.000 0.477 138 F N 0.728 120.688 119.950 0.017 0.000 2.397 138 F HA 0.727 5.254 4.527 -0.000 0.000 0.331 138 F C 0.906 176.712 175.800 0.011 0.000 1.090 138 F CA 0.193 58.198 58.000 0.009 0.000 1.065 138 F CB 1.105 40.108 39.000 0.004 0.000 1.184 138 F HN 0.283 nan 8.300 nan 0.000 0.499 139 G N 0.000 108.924 108.800 0.207 0.000 5.446 139 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 139 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 139 G CA 0.000 45.169 45.100 0.115 0.000 0.502 139 G HN 0.000 nan 8.290 nan 0.000 0.925