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 2q03_1_B DATA FIRST_RESID 5 DATA SEQUENCE TKLQTIIGXF QITAWDETSY FESDNGAKLT QAVITQSYQG VLQGHSEIRY DATA SEQUENCE LXSYQDNANA TFVGFEHFTG SLGDKKGSFI LQHKGLFAAG VASSEFELVE DATA SEQUENCE RSATGDFVHL VGKGHFVSTE NGQANYQITL Q VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.702 174.700 0.003 0.000 1.109 5 T CA 0.000 62.100 62.100 0.001 0.000 1.349 5 T CB 0.000 68.867 68.868 -0.001 0.000 0.612 6 K N 3.056 123.460 120.400 0.007 0.000 2.307 6 K HA 0.885 5.205 4.320 -0.001 0.000 0.263 6 K C -0.858 175.748 176.600 0.009 0.000 0.973 6 K CA -0.604 55.688 56.287 0.009 0.000 0.846 6 K CB 0.890 33.398 32.500 0.014 0.000 1.100 6 K HN 0.630 nan 8.250 nan 0.000 0.438 7 L N 1.425 122.652 121.223 0.007 0.000 2.330 7 L HA 0.870 5.210 4.340 -0.001 0.000 0.271 7 L C 0.511 177.387 176.870 0.009 0.000 1.013 7 L CA -1.048 53.795 54.840 0.005 0.000 0.816 7 L CB 2.146 44.205 42.059 0.001 0.000 1.287 7 L HN 0.929 nan 8.230 nan 0.000 0.435 8 Q N 0.761 120.566 119.800 0.009 0.000 2.345 8 Q HA 0.686 5.026 4.340 -0.001 0.000 0.275 8 Q C -1.001 175.007 176.000 0.013 0.000 1.063 8 Q CA -0.805 55.007 55.803 0.015 0.000 0.819 8 Q CB 2.253 31.005 28.738 0.023 0.000 1.356 8 Q HN 0.608 nan 8.270 nan 0.000 0.418 9 T N 1.667 116.231 114.554 0.017 0.000 2.824 9 T HA 0.749 5.098 4.350 -0.001 0.000 0.282 9 T C -0.565 174.153 174.700 0.030 0.000 0.993 9 T CA -0.281 61.832 62.100 0.021 0.000 0.967 9 T CB 0.613 69.489 68.868 0.014 0.000 0.960 9 T HN 0.584 nan 8.240 nan 0.000 0.441 10 I N 3.096 123.698 120.570 0.054 0.000 2.433 10 I HA 0.521 4.691 4.170 -0.001 0.000 0.292 10 I C -0.462 175.672 176.117 0.029 0.000 1.001 10 I CA -0.532 60.809 61.300 0.069 0.000 1.119 10 I CB 1.571 39.657 38.000 0.143 0.000 1.289 10 I HN 0.526 nan 8.210 nan 0.000 0.438 11 I N 4.774 125.299 120.570 -0.075 0.000 2.436 11 I HA 0.806 4.976 4.170 -0.001 0.000 0.289 11 I C 0.313 176.207 176.117 -0.372 0.000 1.010 11 I CA -0.125 61.035 61.300 -0.233 0.000 1.098 11 I CB 1.790 39.711 38.000 -0.132 0.000 1.266 11 I HN 0.758 nan 8.210 nan 0.000 0.434 15 Q N 2.176 122.046 119.800 0.118 0.000 2.325 15 Q HA 0.654 4.994 4.340 -0.001 0.000 0.270 15 Q C -1.388 174.694 176.000 0.137 0.000 1.020 15 Q CA -0.493 55.368 55.803 0.096 0.000 0.785 15 Q CB 1.633 30.397 28.738 0.042 0.000 1.259 15 Q HN 0.743 nan 8.270 nan 0.000 0.452 16 I N 3.452 124.127 120.570 0.175 0.000 2.598 16 I HA 0.059 4.228 4.170 -0.001 0.000 0.284 16 I C 1.042 177.219 176.117 0.100 0.000 1.140 16 I CA 0.502 61.895 61.300 0.154 0.000 1.420 16 I CB 0.980 39.107 38.000 0.211 0.000 1.387 16 I HN 0.895 nan 8.210 nan 0.000 0.553 17 T N 1.852 116.455 114.554 0.082 0.000 3.001 17 T HA 0.546 4.895 4.350 -0.001 0.000 0.251 17 T C 0.309 175.046 174.700 0.061 0.000 1.040 17 T CA 0.014 62.151 62.100 0.063 0.000 0.985 17 T CB 0.489 69.389 68.868 0.054 0.000 1.011 17 T HN 0.654 nan 8.240 nan 0.000 0.509 18 A N 0.460 123.331 122.820 0.085 0.000 2.566 18 A HA 0.573 4.893 4.320 -0.001 0.000 0.297 18 A C -2.325 175.364 177.584 0.174 0.000 1.059 18 A CA -0.825 51.268 52.037 0.093 0.000 0.691 18 A CB 1.221 20.239 19.000 0.031 0.000 1.282 18 A HN 0.387 nan 8.150 nan 0.000 0.401 19 W N 2.899 124.181 121.300 -0.031 0.000 3.089 19 W HA 0.498 5.158 4.660 -0.001 0.000 0.333 19 W C -2.318 174.188 176.519 -0.022 0.000 1.053 19 W CA -0.423 56.903 57.345 -0.032 0.000 1.257 19 W CB 1.740 31.182 29.460 -0.030 0.000 1.281 19 W HN 0.829 nan 8.180 nan 0.000 0.427 20 D N 3.826 124.247 120.400 0.035 0.000 2.481 20 D HA 0.270 4.909 4.640 -0.001 0.000 0.246 20 D C -1.122 175.184 176.300 0.010 0.000 1.109 20 D CA 0.191 54.231 54.000 0.066 0.000 0.845 20 D CB 1.618 42.427 40.800 0.016 0.000 1.160 20 D HN 0.382 nan 8.370 nan 0.000 0.534 21 E N 2.255 122.526 120.200 0.117 0.000 2.199 21 E HA 0.595 4.945 4.350 -0.001 0.000 0.269 21 E C -1.247 175.406 176.600 0.089 0.000 0.899 21 E CA -0.681 55.787 56.400 0.112 0.000 0.772 21 E CB 1.311 31.174 29.700 0.271 0.000 1.155 21 E HN 0.300 nan 8.360 nan 0.000 0.408 22 T N 2.416 117.024 114.554 0.089 0.000 2.840 22 T HA 0.264 4.613 4.350 -0.001 0.000 0.287 22 T C -0.588 174.182 174.700 0.117 0.000 0.991 22 T CA -0.811 61.340 62.100 0.086 0.000 0.964 22 T CB 1.304 70.224 68.868 0.086 0.000 0.954 22 T HN 0.508 nan 8.240 nan 0.000 0.438 23 S N 2.386 118.122 115.700 0.061 0.000 2.584 23 S HA 0.342 4.811 4.470 -0.001 0.000 0.273 23 S C 0.432 175.099 174.600 0.110 0.000 1.311 23 S CA -0.534 57.678 58.200 0.020 0.000 1.034 23 S CB 0.297 63.456 63.200 -0.068 0.000 0.939 23 S HN 0.855 nan 8.310 nan 0.000 0.513 24 Y N 0.497 120.857 120.300 0.099 0.000 2.453 24 Y HA 0.629 5.179 4.550 -0.001 0.000 0.247 24 Y C -0.361 175.658 175.900 0.198 0.000 1.124 24 Y CA -1.366 56.805 58.100 0.117 0.000 1.243 24 Y CB 0.317 38.844 38.460 0.111 0.000 1.213 24 Y HN 0.600 nan 8.280 nan 0.000 0.523 25 F N 1.705 121.525 119.950 -0.216 0.000 2.604 25 F HA 0.598 5.124 4.527 -0.001 0.000 0.316 25 F C -1.772 173.955 175.800 -0.121 0.000 1.136 25 F CA -1.148 56.781 58.000 -0.118 0.000 0.989 25 F CB 1.666 40.591 39.000 -0.124 0.000 1.258 25 F HN 0.022 nan 8.300 nan 0.000 0.451 26 E N 3.406 122.987 120.200 -1.032 0.000 2.292 26 E HA 0.483 4.832 4.350 -0.001 0.000 0.272 26 E C -1.374 174.634 176.600 -0.986 0.000 0.881 26 E CA -0.967 54.972 56.400 -0.768 0.000 0.754 26 E CB 2.286 31.764 29.700 -0.371 0.000 1.201 26 E HN 0.597 nan 8.360 nan 0.000 0.425 27 S N 0.092 115.445 115.700 -0.579 0.000 2.638 27 S HA 0.402 4.872 4.470 -0.001 0.000 0.298 27 S C 0.912 175.430 174.600 -0.136 0.000 1.111 27 S CA 0.001 58.028 58.200 -0.288 0.000 1.027 27 S CB 1.357 64.570 63.200 0.022 0.000 1.064 27 S HN 0.620 nan 8.310 nan 0.000 0.525 28 D N 1.609 121.966 120.400 -0.072 0.000 2.271 28 D HA -0.180 4.459 4.640 -0.001 0.000 0.207 28 D C 1.494 177.781 176.300 -0.022 0.000 0.983 28 D CA 1.812 55.787 54.000 -0.042 0.000 0.878 28 D CB -0.946 39.844 40.800 -0.016 0.000 0.920 28 D HN 0.617 nan 8.370 nan 0.000 0.479 29 N N -0.155 118.542 118.700 -0.004 0.000 2.188 29 N HA 0.139 4.879 4.740 -0.001 0.000 0.184 29 N C 2.002 177.516 175.510 0.007 0.000 1.018 29 N CA 1.751 54.810 53.050 0.014 0.000 0.858 29 N CB 0.026 38.538 38.487 0.042 0.000 0.989 29 N HN 0.778 nan 8.380 nan 0.000 0.426 30 G N -0.998 107.795 108.800 -0.012 0.000 2.205 30 G HA2 -0.100 3.860 3.960 -0.001 0.000 0.180 30 G HA3 -0.100 3.860 3.960 -0.001 0.000 0.180 30 G C 0.112 175.016 174.900 0.007 0.000 1.004 30 G CA 0.084 45.175 45.100 -0.015 0.000 0.670 30 G HN 0.649 nan 8.290 nan 0.000 0.496 31 A N 0.444 123.287 122.820 0.038 0.000 2.371 31 A HA 0.762 5.081 4.320 -0.001 0.000 0.257 31 A C 0.430 178.051 177.584 0.062 0.000 1.089 31 A CA 1.041 53.141 52.037 0.104 0.000 0.794 31 A CB 0.449 19.541 19.000 0.153 0.000 1.029 31 A HN 1.397 nan 8.150 nan 0.000 0.488 32 K N 0.821 121.296 120.400 0.125 0.000 2.597 32 K HA 0.674 4.994 4.320 -0.001 0.000 0.282 32 K C -1.955 174.731 176.600 0.143 0.000 0.975 32 K CA -0.800 55.522 56.287 0.057 0.000 0.867 32 K CB 1.166 33.590 32.500 -0.126 0.000 1.465 32 K HN 0.420 nan 8.250 nan 0.000 0.417 33 L N 1.708 122.928 121.223 -0.004 0.000 2.341 33 L HA 0.593 4.933 4.340 -0.001 0.000 0.278 33 L C -0.379 176.229 176.870 -0.437 0.000 1.005 33 L CA -0.537 54.168 54.840 -0.224 0.000 0.818 33 L CB 2.131 43.871 42.059 -0.531 0.000 1.259 33 L HN 1.025 nan 8.230 nan 0.000 0.418 34 T N -0.438 114.086 114.554 -0.049 0.000 2.865 34 T HA 0.592 4.942 4.350 -0.001 0.000 0.294 34 T C -1.199 173.708 174.700 0.345 0.000 1.119 34 T CA -0.860 61.325 62.100 0.142 0.000 1.007 34 T CB 2.169 71.150 68.868 0.187 0.000 1.225 34 T HN 0.594 nan 8.240 nan 0.000 0.515 35 Q N 1.063 121.046 119.800 0.306 0.000 2.321 35 Q HA 0.690 5.029 4.340 -0.001 0.000 0.270 35 Q C -1.423 174.627 176.000 0.084 0.000 1.032 35 Q CA -1.318 54.615 55.803 0.217 0.000 0.784 35 Q CB 2.091 30.948 28.738 0.198 0.000 1.264 35 Q HN 0.946 nan 8.270 nan 0.000 0.448 36 A N 2.828 125.637 122.820 -0.019 0.000 2.318 36 A HA 0.659 4.979 4.320 -0.001 0.000 0.324 36 A C -0.736 176.642 177.584 -0.344 0.000 1.170 36 A CA -0.683 51.202 52.037 -0.254 0.000 0.810 36 A CB 1.639 20.335 19.000 -0.505 0.000 1.198 36 A HN 0.549 nan 8.150 nan 0.000 0.484 37 V N 4.028 123.739 119.914 -0.337 0.000 2.384 37 V HA 0.511 4.630 4.120 -0.001 0.000 0.287 37 V C -0.364 175.521 176.094 -0.350 0.000 1.020 37 V CA -0.054 62.078 62.300 -0.282 0.000 0.850 37 V CB 0.878 32.611 31.823 -0.149 0.000 0.987 37 V HN 0.762 nan 8.190 nan 0.000 0.436 38 I N 3.223 123.568 120.570 -0.376 0.000 2.828 38 I HA 0.608 4.777 4.170 -0.001 0.000 0.302 38 I C -0.221 175.776 176.117 -0.199 0.000 1.101 38 I CA -0.329 60.773 61.300 -0.329 0.000 1.031 38 I CB 2.883 40.548 38.000 -0.558 0.000 1.231 38 I HN 0.472 nan 8.210 nan 0.000 0.427 39 T N 3.720 118.214 114.554 -0.100 0.000 2.876 39 T HA 0.563 4.912 4.350 -0.001 0.000 0.289 39 T C -0.890 173.790 174.700 -0.033 0.000 1.014 39 T CA -0.754 61.308 62.100 -0.064 0.000 0.986 39 T CB 1.833 70.678 68.868 -0.038 0.000 1.021 39 T HN 0.477 nan 8.240 nan 0.000 0.458 40 Q N 1.005 120.781 119.800 -0.041 0.000 2.389 40 Q HA 0.659 4.999 4.340 -0.001 0.000 0.277 40 Q C -0.950 175.055 176.000 0.008 0.000 1.082 40 Q CA -0.982 54.773 55.803 -0.080 0.000 0.810 40 Q CB 2.424 30.947 28.738 -0.358 0.000 1.374 40 Q HN 0.779 nan 8.270 nan 0.000 0.422 41 S N 0.538 116.224 115.700 -0.023 0.000 2.532 41 S HA 0.717 5.186 4.470 -0.001 0.000 0.301 41 S C -1.304 173.213 174.600 -0.138 0.000 1.083 41 S CA -0.534 57.666 58.200 0.001 0.000 1.025 41 S CB 0.844 64.105 63.200 0.101 0.000 1.056 41 S HN 0.486 nan 8.310 nan 0.000 0.494 42 Y N 0.599 120.884 120.300 -0.024 0.000 2.361 42 Y HA 0.510 5.059 4.550 -0.001 0.000 0.337 42 Y C 0.225 176.160 175.900 0.057 0.000 0.965 42 Y CA -0.626 57.533 58.100 0.099 0.000 1.091 42 Y CB 2.081 40.637 38.460 0.160 0.000 1.182 42 Y HN 0.687 nan 8.280 nan 0.000 0.450 43 Q N 1.552 121.491 119.800 0.231 0.000 2.377 43 Q HA 0.778 5.117 4.340 -0.001 0.000 0.271 43 Q C -0.036 176.076 176.000 0.187 0.000 1.077 43 Q CA -0.684 55.216 55.803 0.162 0.000 0.820 43 Q CB 2.997 31.797 28.738 0.103 0.000 1.347 43 Q HN 0.951 nan 8.270 nan 0.000 0.444 44 G N -0.542 108.348 108.800 0.150 0.000 2.297 44 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.209 44 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.209 44 G C 0.408 175.393 174.900 0.143 0.000 1.267 44 G CA -0.270 44.913 45.100 0.138 0.000 1.127 44 G HN 0.810 nan 8.290 nan 0.000 0.498 45 V N -1.470 118.527 119.914 0.138 0.000 2.343 45 V HA 0.259 4.379 4.120 -0.001 0.000 0.247 45 V C 1.610 177.801 176.094 0.162 0.000 1.051 45 V CA 2.313 64.692 62.300 0.131 0.000 1.036 45 V CB -0.629 31.259 31.823 0.109 0.000 0.654 45 V HN 1.418 nan 8.190 nan 0.000 0.451 46 L N 2.064 123.400 121.223 0.188 0.000 2.268 46 L HA 0.503 4.843 4.340 -0.001 0.000 0.289 46 L C -0.301 176.720 176.870 0.251 0.000 1.064 46 L CA 0.518 55.461 54.840 0.172 0.000 0.824 46 L CB 0.763 42.859 42.059 0.063 0.000 1.202 46 L HN 0.431 nan 8.230 nan 0.000 0.433 47 Q N 3.733 123.698 119.800 0.276 0.000 2.321 47 Q HA 0.881 5.220 4.340 -0.001 0.000 0.270 47 Q C -0.355 175.758 176.000 0.189 0.000 1.032 47 Q CA -0.162 55.773 55.803 0.221 0.000 0.784 47 Q CB 1.674 30.498 28.738 0.144 0.000 1.264 47 Q HN 1.218 nan 8.270 nan 0.000 0.448 48 G N 2.090 110.907 108.800 0.028 0.000 2.344 48 G HA2 0.304 4.264 3.960 -0.001 0.000 0.282 48 G HA3 0.304 4.264 3.960 -0.001 0.000 0.282 48 G C -1.737 172.841 174.900 -0.536 0.000 1.281 48 G CA -0.492 44.425 45.100 -0.305 0.000 0.877 48 G HN 0.865 nan 8.290 nan 0.000 0.494 49 H N -1.092 117.831 119.070 -0.245 0.000 2.851 49 H HA 0.806 5.362 4.556 -0.001 0.000 0.372 49 H C -0.572 174.631 175.328 -0.209 0.000 1.158 49 H CA -0.427 55.563 56.048 -0.097 0.000 1.159 49 H CB 2.242 31.929 29.762 -0.126 0.000 1.757 49 H HN 0.510 nan 8.280 nan 0.000 0.546 50 S N 1.024 116.779 115.700 0.091 0.000 2.536 50 S HA 0.353 4.822 4.470 -0.001 0.000 0.298 50 S C -0.827 173.743 174.600 -0.049 0.000 1.083 50 S CA -0.916 57.291 58.200 0.012 0.000 0.995 50 S CB 1.496 64.775 63.200 0.132 0.000 1.058 50 S HN 0.549 nan 8.310 nan 0.000 0.488 51 E N 1.922 122.072 120.200 -0.083 0.000 2.145 51 E HA 0.513 4.862 4.350 -0.001 0.000 0.270 51 E C -1.033 175.519 176.600 -0.080 0.000 0.906 51 E CA -0.299 56.047 56.400 -0.089 0.000 0.761 51 E CB 1.463 31.115 29.700 -0.080 0.000 1.116 51 E HN 0.437 nan 8.360 nan 0.000 0.408 52 I N 2.609 123.064 120.570 -0.190 0.000 2.569 52 I HA 0.456 4.625 4.170 -0.001 0.000 0.296 52 I C -0.211 175.678 176.117 -0.380 0.000 1.028 52 I CA -0.879 60.234 61.300 -0.312 0.000 1.082 52 I CB 1.831 39.495 38.000 -0.560 0.000 1.264 52 I HN 0.254 nan 8.210 nan 0.000 0.429 53 R N 4.827 125.137 120.500 -0.316 0.000 2.561 53 R HA 0.590 4.929 4.340 -0.001 0.000 0.297 53 R C -1.817 174.355 176.300 -0.213 0.000 0.969 53 R CA -0.898 55.054 56.100 -0.246 0.000 0.879 53 R CB 2.206 32.471 30.300 -0.059 0.000 1.178 53 R HN 0.384 nan 8.270 nan 0.000 0.445 54 Y N 1.857 122.106 120.300 -0.085 0.000 2.485 54 Y HA 0.459 5.008 4.550 -0.001 0.000 0.345 54 Y C 0.346 176.274 175.900 0.048 0.000 0.998 54 Y CA -0.893 57.201 58.100 -0.009 0.000 1.059 54 Y CB 1.477 39.909 38.460 -0.047 0.000 1.234 54 Y HN 0.311 nan 8.280 nan 0.000 0.461 58 Y N 3.284 123.649 120.300 0.108 0.000 2.328 58 Y HA 0.401 4.951 4.550 -0.001 0.000 0.337 58 Y C 1.417 177.377 175.900 0.100 0.000 1.008 58 Y CA -0.457 57.714 58.100 0.119 0.000 1.129 58 Y CB 1.525 40.046 38.460 0.102 0.000 1.185 58 Y HN 0.593 nan 8.280 nan 0.000 0.476 59 Q N 1.257 121.194 119.800 0.228 0.000 2.302 59 Q HA 0.082 4.422 4.340 -0.001 0.000 0.202 59 Q C -0.393 175.700 176.000 0.155 0.000 0.936 59 Q CA 0.932 56.830 55.803 0.158 0.000 0.886 59 Q CB 0.261 29.062 28.738 0.104 0.000 0.986 59 Q HN 0.864 nan 8.270 nan 0.000 0.487 60 D N -3.440 117.079 120.400 0.198 0.000 2.738 60 D HA 0.138 4.778 4.640 -0.001 0.000 0.320 60 D C -0.140 176.313 176.300 0.255 0.000 1.316 60 D CA -0.664 53.437 54.000 0.168 0.000 0.844 60 D CB -0.210 40.656 40.800 0.111 0.000 1.381 60 D HN -0.323 nan 8.370 nan 0.000 0.465 61 N N -0.655 118.157 118.700 0.186 0.000 2.443 61 N HA 0.004 4.743 4.740 -0.001 0.000 0.184 61 N C 1.178 176.914 175.510 0.377 0.000 1.037 61 N CA 1.246 54.437 53.050 0.235 0.000 0.896 61 N CB -0.171 38.381 38.487 0.109 0.000 0.959 61 N HN 0.563 nan 8.380 nan 0.000 0.442 62 A N -0.494 122.499 122.820 0.290 0.000 2.267 62 A HA 0.170 4.490 4.320 -0.001 0.000 0.213 62 A C 0.305 177.970 177.584 0.134 0.000 1.192 62 A CA 0.016 52.197 52.037 0.240 0.000 0.851 62 A CB 0.311 19.354 19.000 0.072 0.000 0.881 62 A HN 0.075 nan 8.150 nan 0.000 0.494 63 N N -0.256 118.591 118.700 0.244 0.000 2.454 63 N HA 0.597 5.336 4.740 -0.001 0.000 0.291 63 N C -1.141 174.475 175.510 0.178 0.000 1.079 63 N CA 0.240 53.374 53.050 0.140 0.000 0.893 63 N CB 2.166 40.692 38.487 0.066 0.000 1.512 63 N HN 0.270 nan 8.380 nan 0.000 0.497 64 A N 0.749 123.653 122.820 0.141 0.000 2.610 64 A HA 0.776 5.096 4.320 -0.001 0.000 0.291 64 A C -0.553 177.060 177.584 0.049 0.000 1.086 64 A CA -0.630 51.396 52.037 -0.018 0.000 0.677 64 A CB 1.393 20.098 19.000 -0.492 0.000 1.278 64 A HN 0.487 nan 8.150 nan 0.000 0.414 65 T N -1.095 113.464 114.554 0.009 0.000 2.912 65 T HA 0.864 5.213 4.350 -0.001 0.000 0.288 65 T C -0.597 174.145 174.700 0.070 0.000 1.030 65 T CA -0.498 61.594 62.100 -0.014 0.000 1.020 65 T CB 1.155 69.988 68.868 -0.058 0.000 1.056 65 T HN 1.679 nan 8.240 nan 0.000 0.480 66 F N 0.155 120.043 119.950 -0.103 0.000 2.619 66 F HA 0.803 5.329 4.527 -0.001 0.000 0.308 66 F C -1.246 174.469 175.800 -0.141 0.000 1.097 66 F CA -1.488 56.430 58.000 -0.135 0.000 0.953 66 F CB 1.408 40.268 39.000 -0.233 0.000 1.287 66 F HN 0.673 nan 8.300 nan 0.000 0.446 67 V N -0.160 119.811 119.914 0.095 0.000 3.049 67 V HA 1.104 5.224 4.120 -0.001 0.000 0.309 67 V C -0.429 175.774 176.094 0.181 0.000 1.148 67 V CA -0.090 62.234 62.300 0.040 0.000 0.990 67 V CB 1.055 32.863 31.823 -0.026 0.000 1.039 67 V HN 1.952 nan 8.190 nan 0.000 0.430 68 G N 1.545 110.404 108.800 0.098 0.000 2.336 68 G HA2 0.533 4.492 3.960 -0.001 0.000 0.286 68 G HA3 0.533 4.492 3.960 -0.001 0.000 0.286 68 G C -2.201 172.554 174.900 -0.240 0.000 1.269 68 G CA -0.574 44.530 45.100 0.007 0.000 0.873 68 G HN 0.917 nan 8.290 nan 0.000 0.494 69 F N 0.746 120.845 119.950 0.248 0.000 2.529 69 F HA 0.645 5.171 4.527 -0.001 0.000 0.320 69 F C 0.087 175.959 175.800 0.119 0.000 1.118 69 F CA -0.727 57.392 58.000 0.199 0.000 0.915 69 F CB 2.615 41.674 39.000 0.098 0.000 1.161 69 F HN 0.547 nan 8.300 nan 0.000 0.445 70 E N 2.578 123.015 120.200 0.395 0.000 2.133 70 E HA 0.182 4.532 4.350 -0.001 0.000 0.274 70 E C -1.416 175.335 176.600 0.253 0.000 0.930 70 E CA -0.530 56.008 56.400 0.231 0.000 0.770 70 E CB 0.817 30.691 29.700 0.290 0.000 1.104 70 E HN 0.803 nan 8.360 nan 0.000 0.403 71 H N 5.832 124.930 119.070 0.046 0.000 2.685 71 H HA 0.199 4.754 4.556 -0.001 0.000 0.286 71 H C -1.435 173.855 175.328 -0.063 0.000 1.102 71 H CA -0.846 55.201 56.048 -0.002 0.000 1.254 71 H CB 0.403 30.148 29.762 -0.028 0.000 1.397 71 H HN 0.463 nan 8.280 nan 0.000 0.473 72 F N 4.398 124.219 119.950 -0.216 0.000 2.408 72 F HA 0.301 4.828 4.527 -0.001 0.000 0.344 72 F C -0.708 174.791 175.800 -0.502 0.000 1.112 72 F CA -0.221 57.484 58.000 -0.491 0.000 1.096 72 F CB 1.436 39.884 39.000 -0.920 0.000 1.129 72 F HN 0.275 nan 8.300 nan 0.000 0.486 73 T N 4.958 118.792 114.554 -1.200 0.000 2.840 73 T HA 0.749 5.098 4.350 -0.001 0.000 0.287 73 T C -0.064 173.978 174.700 -1.096 0.000 0.991 73 T CA -0.251 61.333 62.100 -0.859 0.000 0.964 73 T CB 1.114 69.677 68.868 -0.508 0.000 0.954 73 T HN 1.070 nan 8.240 nan 0.000 0.438 74 G N 2.027 110.446 108.800 -0.634 0.000 2.441 74 G HA2 0.564 4.523 3.960 -0.001 0.000 0.225 74 G HA3 0.564 4.523 3.960 -0.001 0.000 0.225 74 G C -1.284 173.728 174.900 0.187 0.000 1.200 74 G CA -0.191 44.745 45.100 -0.273 0.000 0.947 74 G HN 1.033 nan 8.290 nan 0.000 0.484 75 S N -1.274 114.627 115.700 0.335 0.000 2.595 75 S HA 0.743 5.212 4.470 -0.001 0.000 0.281 75 S C -1.436 173.441 174.600 0.461 0.000 1.117 75 S CA -0.661 57.764 58.200 0.375 0.000 0.873 75 S CB 2.167 65.464 63.200 0.161 0.000 1.108 75 S HN 1.585 nan 8.310 nan 0.000 0.477 76 L N 2.035 123.537 121.223 0.465 0.000 2.470 76 L HA 0.686 5.025 4.340 -0.001 0.000 0.253 76 L C 0.629 177.640 176.870 0.235 0.000 1.163 76 L CA 1.366 56.402 54.840 0.328 0.000 0.932 76 L CB 0.044 42.305 42.059 0.338 0.000 1.213 76 L HN 1.423 nan 8.230 nan 0.000 0.485 77 G N 2.942 111.845 108.800 0.171 0.000 2.523 77 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.271 77 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.271 77 G C 0.505 175.466 174.900 0.101 0.000 1.146 77 G CA 0.406 45.578 45.100 0.121 0.000 0.961 77 G HN 0.433 nan 8.290 nan 0.000 0.549 78 D N 1.789 122.237 120.400 0.080 0.000 2.317 78 D HA 0.133 4.772 4.640 -0.001 0.000 0.211 78 D C 1.194 177.512 176.300 0.030 0.000 0.966 78 D CA 0.811 54.840 54.000 0.049 0.000 0.876 78 D CB 0.056 40.880 40.800 0.039 0.000 0.927 78 D HN 0.477 nan 8.370 nan 0.000 0.519 79 K N 1.005 121.443 120.400 0.063 0.000 2.276 79 K HA 0.284 4.603 4.320 -0.001 0.000 0.283 79 K C 0.139 176.645 176.600 -0.158 0.000 1.044 79 K CA -0.106 56.171 56.287 -0.017 0.000 0.944 79 K CB 1.517 34.105 32.500 0.147 0.000 1.012 79 K HN -0.170 nan 8.250 nan 0.000 0.472 80 K N 1.228 121.390 120.400 -0.397 0.000 2.378 80 K HA 0.575 4.894 4.320 -0.001 0.000 0.252 80 K C -0.651 175.521 176.600 -0.715 0.000 0.931 80 K CA -0.525 55.512 56.287 -0.417 0.000 0.794 80 K CB 1.792 34.180 32.500 -0.187 0.000 1.181 80 K HN 0.806 nan 8.250 nan 0.000 0.425 81 G N 0.606 109.037 108.800 -0.615 0.000 2.399 81 G HA2 0.285 4.244 3.960 -0.001 0.000 0.256 81 G HA3 0.285 4.244 3.960 -0.001 0.000 0.256 81 G C -1.582 173.394 174.900 0.126 0.000 1.236 81 G CA -0.186 44.710 45.100 -0.339 0.000 0.914 81 G HN 0.771 nan 8.290 nan 0.000 0.482 82 S N -1.176 114.727 115.700 0.339 0.000 2.607 82 S HA 0.949 5.419 4.470 -0.001 0.000 0.273 82 S C -1.026 173.806 174.600 0.388 0.000 1.148 82 S CA -0.166 58.175 58.200 0.235 0.000 0.833 82 S CB 2.194 65.446 63.200 0.087 0.000 1.130 82 S HN 2.177 nan 8.310 nan 0.000 0.470 83 F N -1.102 119.050 119.950 0.336 0.000 2.773 83 F HA 0.780 5.307 4.527 -0.001 0.000 0.314 83 F C -2.030 173.882 175.800 0.187 0.000 1.160 83 F CA -1.470 56.645 58.000 0.193 0.000 0.920 83 F CB 0.647 39.689 39.000 0.070 0.000 1.323 83 F HN 0.501 nan 8.300 nan 0.000 0.457 84 I N 3.182 123.992 120.570 0.402 0.000 2.433 84 I HA 0.472 4.641 4.170 -0.001 0.000 0.292 84 I C -0.761 175.549 176.117 0.323 0.000 1.001 84 I CA -0.835 60.633 61.300 0.280 0.000 1.119 84 I CB 1.563 39.612 38.000 0.081 0.000 1.289 84 I HN 0.575 nan 8.210 nan 0.000 0.438 85 L N 5.321 126.731 121.223 0.312 0.000 2.307 85 L HA 0.460 4.800 4.340 -0.001 0.000 0.284 85 L C 0.103 177.123 176.870 0.251 0.000 1.023 85 L CA -0.582 54.363 54.840 0.175 0.000 0.810 85 L CB 1.700 43.707 42.059 -0.086 0.000 1.231 85 L HN 0.564 nan 8.230 nan 0.000 0.423 86 Q N 3.377 123.297 119.800 0.199 0.000 2.331 86 Q HA 0.277 4.616 4.340 -0.001 0.000 0.257 86 Q C -1.133 174.875 176.000 0.013 0.000 0.957 86 Q CA -0.518 55.359 55.803 0.124 0.000 0.923 86 Q CB 0.805 29.663 28.738 0.198 0.000 1.212 86 Q HN 0.533 nan 8.270 nan 0.000 0.443 87 H N 3.335 122.454 119.070 0.082 0.000 2.472 87 H HA 0.347 4.902 4.556 -0.001 0.000 0.338 87 H C -0.874 174.420 175.328 -0.057 0.000 1.133 87 H CA -0.563 55.569 56.048 0.139 0.000 1.216 87 H CB 1.801 31.753 29.762 0.318 0.000 1.497 87 H HN 0.462 nan 8.280 nan 0.000 0.500 88 K N 2.114 122.508 120.400 -0.010 0.000 2.559 88 K HA 0.423 4.742 4.320 -0.001 0.000 0.249 88 K C -0.795 175.557 176.600 -0.413 0.000 0.958 88 K CA -0.590 55.579 56.287 -0.197 0.000 0.901 88 K CB 1.088 33.505 32.500 -0.138 0.000 1.124 88 K HN 0.823 nan 8.250 nan 0.000 0.437 89 G N 2.557 110.829 108.800 -0.880 0.000 2.537 89 G HA2 0.666 4.626 3.960 -0.001 0.000 0.308 89 G HA3 0.666 4.626 3.960 -0.001 0.000 0.308 89 G C -1.964 172.314 174.900 -1.036 0.000 1.237 89 G CA -0.633 43.584 45.100 -1.473 0.000 0.968 89 G HN 0.443 nan 8.290 nan 0.000 0.481 90 L N -0.117 120.783 121.223 -0.539 0.000 2.422 90 L HA 0.824 5.163 4.340 -0.001 0.000 0.264 90 L C -1.933 175.102 176.870 0.275 0.000 0.984 90 L CA -1.042 53.747 54.840 -0.085 0.000 0.819 90 L CB 2.103 44.106 42.059 -0.094 0.000 1.330 90 L HN 0.452 nan 8.230 nan 0.000 0.410 91 F N 4.882 124.908 119.950 0.127 0.000 2.477 91 F HA 0.877 5.403 4.527 -0.000 0.000 0.335 91 F C -0.659 175.171 175.800 0.050 0.000 1.130 91 F CA -0.207 57.866 58.000 0.122 0.000 0.948 91 F CB 1.414 40.469 39.000 0.092 0.000 1.154 91 F HN 0.733 nan 8.300 nan 0.000 0.439 92 A N 4.307 126.804 122.820 -0.538 0.000 2.566 92 A HA 0.671 4.990 4.320 -0.001 0.000 0.297 92 A C 0.099 177.413 177.584 -0.450 0.000 1.059 92 A CA -0.428 51.338 52.037 -0.452 0.000 0.691 92 A CB 0.835 19.720 19.000 -0.193 0.000 1.282 92 A HN 2.236 nan 8.150 nan 0.000 0.401 93 A N 0.513 123.114 122.820 -0.366 0.000 2.783 93 A HA 0.294 4.614 4.320 -0.001 0.000 0.292 93 A C 2.109 179.555 177.584 -0.230 0.000 1.495 93 A CA 2.079 53.979 52.037 -0.229 0.000 0.787 93 A CB -1.797 17.122 19.000 -0.134 0.000 1.017 93 A HN 3.179 nan 8.150 nan 0.000 0.516 94 G N -3.674 104.889 108.800 -0.395 0.000 2.166 94 G HA2 0.017 3.977 3.960 -0.001 0.000 0.260 94 G HA3 0.017 3.977 3.960 -0.001 0.000 0.260 94 G C 0.253 175.160 174.900 0.011 0.000 0.986 94 G CA 0.713 45.726 45.100 -0.144 0.000 0.683 94 G HN 1.911 nan 8.290 nan 0.000 0.527 95 V N 0.144 119.992 119.914 -0.109 0.000 2.540 95 V HA 0.821 4.940 4.120 -0.001 0.000 0.302 95 V C 0.428 176.676 176.094 0.256 0.000 1.035 95 V CA -0.458 61.904 62.300 0.104 0.000 0.873 95 V CB 1.777 33.628 31.823 0.048 0.000 0.992 95 V HN 1.099 nan 8.190 nan 0.000 0.428 96 A N 3.857 126.945 122.820 0.446 0.000 2.292 96 A HA 0.895 5.215 4.320 -0.001 0.000 0.319 96 A C 0.134 178.008 177.584 0.483 0.000 1.206 96 A CA -0.255 52.124 52.037 0.570 0.000 0.835 96 A CB 0.938 20.284 19.000 0.577 0.000 1.164 96 A HN 1.162 nan 8.150 nan 0.000 0.505 97 S N 0.931 116.820 115.700 0.315 0.000 2.564 97 S HA 0.843 5.312 4.470 -0.001 0.000 0.274 97 S C -0.589 173.847 174.600 -0.274 0.000 1.124 97 S CA -0.445 57.767 58.200 0.019 0.000 0.869 97 S CB 1.736 64.951 63.200 0.025 0.000 1.105 97 S HN 1.413 nan 8.310 nan 0.000 0.472 98 S N 0.448 115.802 115.700 -0.576 0.000 2.541 98 S HA 0.559 5.028 4.470 -0.001 0.000 0.271 98 S C -1.924 172.593 174.600 -0.139 0.000 1.133 98 S CA -0.565 57.381 58.200 -0.423 0.000 0.876 98 S CB 1.491 64.436 63.200 -0.426 0.000 1.105 98 S HN 0.707 nan 8.310 nan 0.000 0.470 99 E N 2.970 123.115 120.200 -0.091 0.000 2.166 99 E HA 0.528 4.878 4.350 -0.001 0.000 0.275 99 E C -1.011 175.565 176.600 -0.040 0.000 0.941 99 E CA -0.307 56.022 56.400 -0.118 0.000 0.784 99 E CB 1.343 30.960 29.700 -0.138 0.000 1.115 99 E HN 0.541 nan 8.360 nan 0.000 0.399 100 F N -0.456 119.461 119.950 -0.055 0.000 2.629 100 F HA 0.720 5.247 4.527 -0.001 0.000 0.316 100 F C -0.444 175.293 175.800 -0.106 0.000 1.081 100 F CA -1.245 56.654 58.000 -0.168 0.000 0.954 100 F CB 1.610 40.338 39.000 -0.454 0.000 1.337 100 F HN 0.240 nan 8.300 nan 0.000 0.474 101 E N 1.402 121.704 120.200 0.170 0.000 2.331 101 E HA 0.435 4.785 4.350 -0.001 0.000 0.275 101 E C -1.962 174.710 176.600 0.120 0.000 0.895 101 E CA -1.035 55.424 56.400 0.099 0.000 0.753 101 E CB 2.719 32.437 29.700 0.030 0.000 1.216 101 E HN 0.943 nan 8.360 nan 0.000 0.434 102 L N 4.513 125.768 121.223 0.053 0.000 2.418 102 L HA 0.215 4.554 4.340 -0.001 0.000 0.274 102 L C -0.638 176.260 176.870 0.047 0.000 1.135 102 L CA -0.466 54.375 54.840 0.001 0.000 0.870 102 L CB 0.778 42.735 42.059 -0.170 0.000 1.154 102 L HN 0.390 nan 8.230 nan 0.000 0.462 103 V N 4.193 124.166 119.914 0.098 0.000 2.529 103 V HA -0.043 4.076 4.120 -0.001 0.000 0.292 103 V C 0.576 176.704 176.094 0.056 0.000 1.028 103 V CA -0.367 61.990 62.300 0.095 0.000 1.074 103 V CB 0.867 32.754 31.823 0.107 0.000 0.958 103 V HN 0.775 nan 8.190 nan 0.000 0.481 104 E N 4.707 124.934 120.200 0.045 0.000 2.465 104 E HA 0.145 4.494 4.350 -0.001 0.000 0.260 104 E C 0.875 177.495 176.600 0.032 0.000 0.980 104 E CA -0.036 56.386 56.400 0.037 0.000 0.927 104 E CB 0.125 29.846 29.700 0.034 0.000 0.934 104 E HN 0.682 nan 8.360 nan 0.000 0.459 105 R N -0.137 120.385 120.500 0.037 0.000 3.951 105 R HA -0.249 4.091 4.340 -0.001 0.000 0.352 105 R C 1.460 177.773 176.300 0.021 0.000 1.178 105 R CA 0.966 57.083 56.100 0.029 0.000 0.949 105 R CB -2.437 27.877 30.300 0.023 0.000 1.452 105 R HN 0.683 nan 8.270 nan 0.000 0.540 106 S N -1.091 114.631 115.700 0.036 0.000 2.503 106 S HA 0.316 4.786 4.470 -0.001 0.000 0.217 106 S C 1.000 175.658 174.600 0.097 0.000 0.999 106 S CA 0.086 58.308 58.200 0.037 0.000 0.914 106 S CB 0.561 63.785 63.200 0.039 0.000 0.782 106 S HN 0.469 nan 8.310 nan 0.000 0.520 107 A N 2.105 125.004 122.820 0.133 0.000 2.371 107 A HA 0.601 4.921 4.320 -0.001 0.000 0.257 107 A C 0.584 178.258 177.584 0.150 0.000 1.089 107 A CA 0.072 52.244 52.037 0.225 0.000 0.794 107 A CB 0.237 19.382 19.000 0.242 0.000 1.029 107 A HN 0.663 nan 8.150 nan 0.000 0.488 108 T N -1.359 113.310 114.554 0.192 0.000 2.864 108 T HA 0.775 5.125 4.350 -0.001 0.000 0.289 108 T C 0.736 175.462 174.700 0.043 0.000 1.082 108 T CA 0.346 62.496 62.100 0.083 0.000 1.009 108 T CB 1.042 69.950 68.868 0.066 0.000 1.234 108 T HN 2.574 nan 8.240 nan 0.000 0.526 109 G N 1.274 110.052 108.800 -0.037 0.000 2.574 109 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.286 109 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.286 109 G C 0.300 175.120 174.900 -0.133 0.000 1.212 109 G CA 0.569 45.603 45.100 -0.110 0.000 0.979 109 G HN 0.835 nan 8.290 nan 0.000 0.557 110 D N 0.519 120.763 120.400 -0.260 0.000 2.371 110 D HA 0.097 4.737 4.640 -0.001 0.000 0.221 110 D C 1.879 178.143 176.300 -0.061 0.000 0.986 110 D CA 0.728 54.611 54.000 -0.195 0.000 0.899 110 D CB -0.131 40.520 40.800 -0.248 0.000 0.902 110 D HN 0.255 nan 8.370 nan 0.000 0.530 111 F N 0.648 120.643 119.950 0.075 0.000 2.765 111 F HA 0.050 4.576 4.527 -0.001 0.000 0.302 111 F C 1.204 177.021 175.800 0.028 0.000 1.111 111 F CA -0.769 57.292 58.000 0.102 0.000 1.359 111 F CB -0.878 38.274 39.000 0.254 0.000 1.097 111 F HN -0.251 nan 8.300 nan 0.000 0.577 112 V N -0.744 119.216 119.914 0.077 0.000 2.763 112 V HA 0.053 4.172 4.120 -0.001 0.000 0.306 112 V C 0.898 176.874 176.094 -0.197 0.000 1.059 112 V CA -0.466 61.738 62.300 -0.160 0.000 1.138 112 V CB 0.234 31.827 31.823 -0.383 0.000 0.940 112 V HN 0.678 nan 8.190 nan 0.000 0.489 113 H N 0.140 119.256 119.070 0.077 0.000 3.642 113 H HA -0.144 4.411 4.556 -0.001 0.000 0.185 113 H C 0.122 175.475 175.328 0.041 0.000 0.992 113 H CA 0.932 57.010 56.048 0.051 0.000 1.216 113 H CB -1.614 28.175 29.762 0.045 0.000 1.055 113 H HN 0.678 nan 8.280 nan 0.000 0.351 114 L N 1.452 122.748 121.223 0.121 0.000 2.380 114 L HA 0.347 4.686 4.340 -0.001 0.000 0.273 114 L C 0.725 177.587 176.870 -0.013 0.000 1.138 114 L CA -0.147 54.715 54.840 0.037 0.000 0.832 114 L CB 1.138 43.173 42.059 -0.040 0.000 1.124 114 L HN -0.128 nan 8.230 nan 0.000 0.454 115 V N 1.920 121.815 119.914 -0.031 0.000 2.628 115 V HA 0.927 5.047 4.120 -0.001 0.000 0.306 115 V C 0.287 176.333 176.094 -0.081 0.000 1.045 115 V CA -0.388 61.888 62.300 -0.041 0.000 0.905 115 V CB 1.750 33.565 31.823 -0.012 0.000 0.997 115 V HN 0.957 nan 8.190 nan 0.000 0.436 116 G N 3.229 111.977 108.800 -0.087 0.000 2.489 116 G HA2 0.680 4.640 3.960 -0.001 0.000 0.291 116 G HA3 0.680 4.640 3.960 -0.001 0.000 0.291 116 G C -1.688 173.174 174.900 -0.063 0.000 1.487 116 G CA -0.604 44.440 45.100 -0.095 0.000 0.795 116 G HN 0.900 nan 8.290 nan 0.000 0.513 117 K N -0.861 119.500 120.400 -0.065 0.000 2.579 117 K HA 0.876 5.196 4.320 -0.001 0.000 0.284 117 K C -0.297 176.155 176.600 -0.247 0.000 0.990 117 K CA -0.444 55.767 56.287 -0.126 0.000 0.880 117 K CB 1.841 34.264 32.500 -0.127 0.000 1.488 117 K HN 1.946 nan 8.250 nan 0.000 0.425 118 G N 0.467 108.839 108.800 -0.713 0.000 2.428 118 G HA2 0.463 4.422 3.960 -0.001 0.000 0.305 118 G HA3 0.463 4.422 3.960 -0.001 0.000 0.305 118 G C -1.832 172.348 174.900 -1.200 0.000 1.260 118 G CA -0.504 44.114 45.100 -0.804 0.000 0.853 118 G HN 1.074 nan 8.290 nan 0.000 0.480 119 H N -1.686 117.011 119.070 -0.623 0.000 3.017 119 H HA 0.752 5.307 4.556 -0.001 0.000 0.346 119 H C -1.813 173.791 175.328 0.461 0.000 1.286 119 H CA -0.939 55.011 56.048 -0.163 0.000 1.120 119 H CB 1.855 31.545 29.762 -0.119 0.000 1.860 119 H HN 1.129 nan 8.280 nan 0.000 0.542 120 F N -0.153 120.164 119.950 0.611 0.000 2.613 120 F HA 0.719 5.246 4.527 -0.001 0.000 0.314 120 F C -1.996 174.056 175.800 0.419 0.000 1.075 120 F CA -1.149 57.175 58.000 0.541 0.000 0.945 120 F CB 1.472 40.896 39.000 0.707 0.000 1.310 120 F HN 0.346 nan 8.300 nan 0.000 0.467 121 V N 2.140 122.445 119.914 0.651 0.000 2.623 121 V HA 0.479 4.598 4.120 -0.001 0.000 0.304 121 V C -0.293 176.016 176.094 0.359 0.000 1.054 121 V CA -0.681 61.882 62.300 0.439 0.000 0.882 121 V CB 1.460 33.436 31.823 0.255 0.000 1.002 121 V HN 1.141 nan 8.190 nan 0.000 0.424 122 S N 2.976 118.895 115.700 0.363 0.000 2.573 122 S HA 0.386 4.855 4.470 -0.001 0.000 0.277 122 S C 0.734 175.386 174.600 0.086 0.000 1.346 122 S CA 0.433 58.741 58.200 0.180 0.000 1.034 122 S CB 1.426 64.756 63.200 0.216 0.000 0.879 122 S HN 1.037 nan 8.310 nan 0.000 0.528 123 T N -0.191 114.369 114.554 0.010 0.000 2.709 123 T HA 0.539 4.889 4.350 -0.001 0.000 0.174 123 T C -0.375 174.325 174.700 0.001 0.000 0.774 123 T CA -0.371 61.730 62.100 0.001 0.000 1.309 123 T CB -0.107 68.744 68.868 -0.029 0.000 2.586 123 T HN 0.653 nan 8.240 nan 0.000 0.401 124 E N 0.743 120.931 120.200 -0.020 0.000 2.449 124 E HA 0.409 4.758 4.350 -0.001 0.000 0.278 124 E C -0.998 175.584 176.600 -0.031 0.000 0.992 124 E CA -0.761 55.628 56.400 -0.017 0.000 0.807 124 E CB 1.325 31.018 29.700 -0.011 0.000 1.350 124 E HN 0.687 nan 8.360 nan 0.000 0.462 125 N N 0.217 118.899 118.700 -0.030 0.000 2.725 125 N HA -0.236 4.504 4.740 -0.001 0.000 0.249 125 N C 0.612 176.102 175.510 -0.033 0.000 1.103 125 N CA 0.659 53.691 53.050 -0.029 0.000 0.707 125 N CB -1.015 37.459 38.487 -0.021 0.000 1.043 125 N HN 0.835 nan 8.380 nan 0.000 0.553 126 G N -1.178 107.594 108.800 -0.046 0.000 2.143 126 G HA2 -0.361 3.598 3.960 -0.001 0.000 0.248 126 G HA3 -0.361 3.598 3.960 -0.001 0.000 0.248 126 G C -0.131 174.750 174.900 -0.031 0.000 0.991 126 G CA 0.713 45.791 45.100 -0.037 0.000 0.689 126 G HN 0.549 nan 8.290 nan 0.000 0.522 127 Q N -0.677 119.075 119.800 -0.080 0.000 2.241 127 Q HA 0.812 5.152 4.340 -0.001 0.000 0.262 127 Q C -0.005 175.813 176.000 -0.303 0.000 1.014 127 Q CA -0.149 55.549 55.803 -0.176 0.000 0.885 127 Q CB 2.130 30.794 28.738 -0.124 0.000 1.311 127 Q HN 1.003 nan 8.270 nan 0.000 0.461 128 A N 1.505 123.961 122.820 -0.607 0.000 2.574 128 A HA 0.526 4.845 4.320 -0.001 0.000 0.297 128 A C -1.464 175.841 177.584 -0.464 0.000 1.062 128 A CA -0.898 50.783 52.037 -0.592 0.000 0.686 128 A CB 1.345 19.729 19.000 -1.027 0.000 1.285 128 A HN 0.666 nan 8.150 nan 0.000 0.403 129 N N 1.135 119.748 118.700 -0.145 0.000 2.455 129 N HA 0.568 5.308 4.740 -0.001 0.000 0.280 129 N C -1.098 174.497 175.510 0.142 0.000 1.055 129 N CA 0.235 53.251 53.050 -0.056 0.000 0.961 129 N CB 1.161 39.635 38.487 -0.021 0.000 1.121 129 N HN 0.665 nan 8.380 nan 0.000 0.476 130 Y N -0.767 119.615 120.300 0.138 0.000 2.562 130 Y HA 0.600 5.150 4.550 -0.001 0.000 0.343 130 Y C -0.485 175.477 175.900 0.103 0.000 1.025 130 Y CA -1.172 57.089 58.100 0.268 0.000 1.082 130 Y CB 1.281 40.046 38.460 0.507 0.000 1.264 130 Y HN 0.380 nan 8.280 nan 0.000 0.478 131 Q N 3.017 122.890 119.800 0.122 0.000 2.347 131 Q HA 0.688 5.028 4.340 -0.001 0.000 0.271 131 Q C -2.152 173.940 176.000 0.154 0.000 1.064 131 Q CA -1.003 54.788 55.803 -0.021 0.000 0.800 131 Q CB 2.580 31.122 28.738 -0.327 0.000 1.304 131 Q HN 0.962 nan 8.270 nan 0.000 0.438 132 I N 2.472 123.167 120.570 0.209 0.000 2.571 132 I HA 0.426 4.595 4.170 -0.001 0.000 0.289 132 I C -1.440 174.710 176.117 0.055 0.000 1.115 132 I CA -0.294 61.105 61.300 0.165 0.000 1.045 132 I CB 2.401 40.567 38.000 0.275 0.000 1.238 132 I HN 0.602 nan 8.210 nan 0.000 0.424 133 T N 7.876 122.431 114.554 0.001 0.000 2.771 133 T HA 0.623 4.972 4.350 -0.001 0.000 0.281 133 T C -0.381 174.294 174.700 -0.042 0.000 0.982 133 T CA -0.337 61.754 62.100 -0.015 0.000 0.978 133 T CB 1.084 69.942 68.868 -0.016 0.000 0.930 133 T HN 0.335 nan 8.240 nan 0.000 0.447 134 L N 2.468 123.664 121.223 -0.046 0.000 2.333 134 L HA 0.606 4.946 4.340 -0.001 0.000 0.263 134 L C 0.108 176.958 176.870 -0.033 0.000 1.014 134 L CA -1.059 53.739 54.840 -0.070 0.000 0.820 134 L CB 2.052 44.043 42.059 -0.113 0.000 1.352 134 L HN 0.492 nan 8.230 nan 0.000 0.421 135 Q N 0.000 119.783 119.800 -0.028 0.000 2.315 135 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 135 Q CA 0.000 55.802 55.803 -0.002 0.000 1.022 135 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 135 Q HN 0.000 nan 8.270 nan 0.000 0.481