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 3e1c_1_S DATA FIRST_RESID 9 DATA SEQUENCE ELQEKLIAVN RVSKTVKGGR IFSFTALTVV GDGNGRVGFG YGKAREVPAA DATA SEQUENCE IQKAMEKARR NMINVALNNG TLQHPVKGVH TGSRVFMQPA SEGTGIIAGG DATA SEQUENCE AMRAVLEVAG VHNVLAKAYG STNPINVVRA TIDGLENMNS PEMVAAKRGK 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 9 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.604 176.600 0.007 0.000 1.382 9 E CA 0.000 56.404 56.400 0.006 0.000 0.976 9 E CB 0.000 29.704 29.700 0.006 0.000 0.812 10 L N 1.725 122.952 121.223 0.007 0.000 2.483 10 L HA 0.136 4.477 4.340 0.000 0.000 0.277 10 L C 0.541 177.415 176.870 0.007 0.000 1.248 10 L CA 1.025 55.870 54.840 0.008 0.000 0.825 10 L CB 0.449 42.513 42.059 0.008 0.000 1.096 10 L HN 0.296 nan 8.230 nan 0.000 0.512 11 Q N 1.951 121.756 119.800 0.009 0.000 2.337 11 Q HA 0.489 4.829 4.340 0.000 0.000 0.266 11 Q C -1.231 174.772 176.000 0.006 0.000 1.023 11 Q CA -0.615 55.192 55.803 0.007 0.000 0.829 11 Q CB 2.171 30.914 28.738 0.008 0.000 1.306 11 Q HN 0.495 nan 8.270 nan 0.000 0.449 12 E N 2.330 122.531 120.200 0.003 0.000 2.265 12 E HA 0.410 4.760 4.350 0.000 0.000 0.262 12 E C -1.284 175.315 176.600 -0.002 0.000 0.889 12 E CA -0.475 55.925 56.400 0.001 0.000 0.789 12 E CB 2.384 32.084 29.700 -0.001 0.000 1.221 12 E HN 0.204 nan 8.360 nan 0.000 0.414 13 K N 2.899 123.298 120.400 -0.002 0.000 2.532 13 K HA 0.329 4.649 4.320 0.000 0.000 0.265 13 K C -0.796 175.798 176.600 -0.010 0.000 0.948 13 K CA -0.816 55.468 56.287 -0.006 0.000 0.842 13 K CB 1.768 34.264 32.500 -0.006 0.000 1.392 13 K HN 0.408 nan 8.250 nan 0.000 0.436 14 L N 2.002 123.217 121.223 -0.013 0.000 2.439 14 L HA 0.450 4.790 4.340 0.000 0.000 0.259 14 L C 0.233 177.092 176.870 -0.018 0.000 1.129 14 L CA 0.153 54.982 54.840 -0.019 0.000 0.803 14 L CB 0.317 42.367 42.059 -0.014 0.000 1.161 14 L HN 0.870 nan 8.230 nan 0.000 0.462 15 I N 0.166 120.721 120.570 -0.026 0.000 4.578 15 I HA 0.404 4.574 4.170 0.000 0.000 0.312 15 I C 0.647 176.758 176.117 -0.010 0.000 1.224 15 I CA 0.601 61.890 61.300 -0.020 0.000 1.318 15 I CB 0.940 38.925 38.000 -0.026 0.000 1.388 15 I HN 0.828 nan 8.210 nan 0.000 0.461 16 A N 0.315 123.127 122.820 -0.013 0.000 2.594 16 A HA 0.853 5.173 4.320 0.000 0.000 0.291 16 A C -1.623 175.980 177.584 0.032 0.000 1.105 16 A CA -0.488 51.556 52.037 0.013 0.000 0.694 16 A CB 2.342 21.358 19.000 0.026 0.000 1.291 16 A HN -0.136 nan 8.150 nan 0.000 0.410 17 V N 0.394 120.341 119.914 0.055 0.000 3.120 17 V HA 0.436 4.556 4.120 0.000 0.000 0.303 17 V C -1.433 174.707 176.094 0.076 0.000 1.238 17 V CA -0.843 61.504 62.300 0.077 0.000 1.008 17 V CB 2.518 34.390 31.823 0.082 0.000 1.064 17 V HN 1.031 nan 8.190 nan 0.000 0.434 18 N N 2.928 121.678 118.700 0.083 0.000 2.455 18 N HA 0.423 5.163 4.740 0.000 0.000 0.280 18 N C 0.746 176.291 175.510 0.059 0.000 1.055 18 N CA -0.479 52.609 53.050 0.064 0.000 0.961 18 N CB 1.220 39.740 38.487 0.055 0.000 1.121 18 N HN 0.616 nan 8.380 nan 0.000 0.476 19 R N 2.303 122.829 120.500 0.043 0.000 2.293 19 R HA -0.051 4.289 4.340 0.000 0.000 0.219 19 R C 0.107 176.401 176.300 -0.010 0.000 1.091 19 R CA 0.108 56.226 56.100 0.030 0.000 1.004 19 R CB -0.164 30.152 30.300 0.028 0.000 0.865 19 R HN 0.508 nan 8.270 nan 0.000 0.469 20 V N 2.314 122.216 119.914 -0.019 0.000 4.843 20 V HA -0.241 3.879 4.120 0.000 0.000 0.220 20 V C -1.194 174.845 176.094 -0.092 0.000 0.965 20 V CA 1.382 63.652 62.300 -0.050 0.000 0.875 20 V CB -0.833 30.962 31.823 -0.046 0.000 0.537 20 V HN 0.507 nan 8.190 nan 0.000 0.371 21 S N 4.676 120.344 115.700 -0.053 0.000 2.584 21 S HA 0.685 5.155 4.470 0.000 0.000 0.280 21 S C -1.056 173.537 174.600 -0.012 0.000 1.162 21 S CA -0.929 57.251 58.200 -0.032 0.000 0.951 21 S CB 1.847 65.046 63.200 -0.001 0.000 1.108 21 S HN 0.861 nan 8.310 nan 0.000 0.464 22 K N 1.377 121.770 120.400 -0.012 0.000 2.477 22 K HA 0.642 4.962 4.320 0.000 0.000 0.255 22 K C -0.182 176.417 176.600 -0.002 0.000 0.952 22 K CA -0.660 55.621 56.287 -0.011 0.000 0.826 22 K CB 2.001 34.486 32.500 -0.025 0.000 1.331 22 K HN 0.910 nan 8.250 nan 0.000 0.437 23 T N -0.688 113.867 114.554 0.001 0.000 2.908 23 T HA 0.120 4.470 4.350 0.000 0.000 0.325 23 T C 0.409 175.104 174.700 -0.009 0.000 1.092 23 T CA -0.544 61.556 62.100 0.000 0.000 1.125 23 T CB 0.966 69.834 68.868 0.000 0.000 1.016 23 T HN 0.363 nan 8.240 nan 0.000 0.550 24 V N 1.373 121.282 119.914 -0.009 0.000 6.664 24 V HA 0.405 4.525 4.120 0.000 0.000 0.299 24 V C 1.798 177.886 176.094 -0.011 0.000 1.677 24 V CA -0.020 62.271 62.300 -0.015 0.000 0.651 24 V CB 0.618 32.426 31.823 -0.025 0.000 1.567 24 V HN 1.044 nan 8.190 nan 0.000 0.379 25 K N 0.612 121.006 120.400 -0.011 0.000 1.975 25 K HA 0.103 4.423 4.320 0.000 0.000 0.225 25 K C 0.552 177.150 176.600 -0.003 0.000 1.050 25 K CA 2.056 58.338 56.287 -0.008 0.000 0.992 25 K CB -0.809 31.686 32.500 -0.009 0.000 0.738 25 K HN 1.828 nan 8.250 nan 0.000 0.446 26 G N -1.138 107.662 108.800 -0.000 0.000 3.355 26 G HA2 0.050 4.010 3.960 0.000 0.000 0.686 26 G HA3 0.050 4.010 3.960 0.000 0.000 0.686 26 G C 0.359 175.262 174.900 0.006 0.000 1.097 26 G CA -0.058 45.042 45.100 0.001 0.000 0.881 26 G HN 0.630 nan 8.290 nan 0.000 0.550 27 G N 1.801 110.609 108.800 0.014 0.000 3.982 27 G HA2 -0.039 3.922 3.960 0.000 0.000 0.261 27 G HA3 -0.039 3.922 3.960 0.000 0.000 0.261 27 G C 0.751 175.667 174.900 0.027 0.000 0.858 27 G CA 1.822 46.936 45.100 0.023 0.000 0.716 27 G HN 1.524 nan 8.290 nan 0.000 1.446 28 R N -0.679 119.847 120.500 0.044 0.000 2.566 28 R HA 0.510 4.850 4.340 0.000 0.000 0.271 28 R C -0.947 175.402 176.300 0.082 0.000 1.071 28 R CA -0.667 55.470 56.100 0.062 0.000 0.915 28 R CB 1.181 31.532 30.300 0.085 0.000 1.228 28 R HN 0.649 nan 8.270 nan 0.000 0.449 29 I N 0.963 121.552 120.570 0.031 0.000 2.530 29 I HA 0.663 4.833 4.170 0.000 0.000 0.297 29 I C -0.858 175.234 176.117 -0.041 0.000 1.011 29 I CA -1.029 60.218 61.300 -0.089 0.000 1.107 29 I CB 1.692 39.599 38.000 -0.155 0.000 1.285 29 I HN 0.472 nan 8.210 nan 0.000 0.436 30 F N 2.458 122.330 119.950 -0.129 0.000 2.551 30 F HA 0.901 5.428 4.527 -0.000 0.000 0.316 30 F C -0.295 175.268 175.800 -0.394 0.000 1.089 30 F CA -0.728 57.108 58.000 -0.273 0.000 0.915 30 F CB 1.646 40.481 39.000 -0.275 0.000 1.186 30 F HN 0.640 nan 8.300 nan 0.000 0.456 31 S N 1.443 116.898 115.700 -0.408 0.000 2.720 31 S HA 0.878 5.348 4.470 0.000 0.000 0.287 31 S C -2.114 172.158 174.600 -0.547 0.000 1.168 31 S CA -0.647 57.312 58.200 -0.401 0.000 0.832 31 S CB 1.289 64.380 63.200 -0.183 0.000 1.166 31 S HN 0.575 nan 8.310 nan 0.000 0.493 32 F N 0.811 120.819 119.950 0.097 0.000 2.670 32 F HA 0.420 4.947 4.527 0.000 0.000 0.332 32 F C 0.154 175.993 175.800 0.064 0.000 1.179 32 F CA -0.535 57.515 58.000 0.083 0.000 1.076 32 F CB 1.692 40.748 39.000 0.094 0.000 1.322 32 F HN 0.649 nan 8.300 nan 0.000 0.515 33 T N -0.143 114.551 114.554 0.233 0.000 2.864 33 T HA 1.027 5.377 4.350 0.000 0.000 0.289 33 T C -0.755 174.026 174.700 0.135 0.000 1.082 33 T CA -0.709 61.487 62.100 0.159 0.000 1.009 33 T CB 2.366 71.318 68.868 0.139 0.000 1.234 33 T HN 1.184 nan 8.240 nan 0.000 0.526 34 A N 0.537 123.429 122.820 0.121 0.000 2.581 34 A HA 0.805 5.125 4.320 0.000 0.000 0.290 34 A C -1.982 175.609 177.584 0.011 0.000 1.119 34 A CA -0.871 51.206 52.037 0.066 0.000 0.670 34 A CB 1.665 20.686 19.000 0.036 0.000 1.280 34 A HN 1.164 nan 8.150 nan 0.000 0.425 35 L N 1.777 122.932 121.223 -0.115 0.000 2.528 35 L HA 0.744 5.084 4.340 0.000 0.000 0.267 35 L C -0.776 175.984 176.870 -0.183 0.000 0.961 35 L CA 0.245 54.879 54.840 -0.342 0.000 0.866 35 L CB 1.431 43.235 42.059 -0.424 0.000 1.248 35 L HN 1.294 nan 8.230 nan 0.000 0.404 36 T N 1.881 116.337 114.554 -0.164 0.000 2.883 36 T HA 0.826 5.176 4.350 0.000 0.000 0.296 36 T C -0.488 174.205 174.700 -0.012 0.000 1.117 36 T CA -0.530 61.530 62.100 -0.067 0.000 1.006 36 T CB 2.242 71.080 68.868 -0.050 0.000 1.191 36 T HN 0.691 nan 8.240 nan 0.000 0.508 37 V N -1.245 118.677 119.914 0.013 0.000 3.078 37 V HA 0.993 5.113 4.120 0.000 0.000 0.311 37 V C -1.232 174.878 176.094 0.027 0.000 1.138 37 V CA -0.904 61.423 62.300 0.046 0.000 1.007 37 V CB 1.567 33.417 31.823 0.045 0.000 1.045 37 V HN 0.992 nan 8.190 nan 0.000 0.432 38 V N 0.824 120.761 119.914 0.037 0.000 3.049 38 V HA 1.011 5.131 4.120 0.000 0.000 0.309 38 V C 0.391 176.502 176.094 0.028 0.000 1.148 38 V CA 0.314 62.630 62.300 0.026 0.000 0.990 38 V CB 2.154 33.992 31.823 0.024 0.000 1.039 38 V HN 1.553 nan 8.190 nan 0.000 0.430 39 G N 0.787 109.599 108.800 0.020 0.000 2.704 39 G HA2 0.612 4.572 3.960 0.000 0.000 0.293 39 G HA3 0.612 4.572 3.960 0.000 0.000 0.293 39 G C -2.320 172.590 174.900 0.016 0.000 1.421 39 G CA -0.432 44.679 45.100 0.019 0.000 0.870 39 G HN 0.643 nan 8.290 nan 0.000 0.492 40 D N -0.397 120.012 120.400 0.016 0.000 2.375 40 D HA 0.514 5.154 4.640 0.000 0.000 0.247 40 D C 1.476 177.784 176.300 0.014 0.000 1.061 40 D CA 0.240 54.248 54.000 0.014 0.000 0.834 40 D CB 1.694 42.502 40.800 0.013 0.000 1.247 40 D HN 0.452 nan 8.370 nan 0.000 0.489 41 G N 3.229 112.037 108.800 0.014 0.000 2.517 41 G HA2 -0.316 3.644 3.960 0.000 0.000 0.222 41 G HA3 -0.316 3.644 3.960 0.000 0.000 0.222 41 G C 1.060 175.966 174.900 0.011 0.000 1.109 41 G CA 0.373 45.482 45.100 0.015 0.000 0.746 41 G HN 0.610 nan 8.290 nan 0.000 0.576 42 N N 0.429 119.134 118.700 0.008 0.000 3.115 42 N HA 0.333 5.073 4.740 0.000 0.000 0.305 42 N C 1.314 176.828 175.510 0.006 0.000 1.305 42 N CA 0.590 53.643 53.050 0.005 0.000 1.154 42 N CB -0.625 37.864 38.487 0.005 0.000 1.454 42 N HN 0.270 nan 8.380 nan 0.000 0.551 43 G N 1.029 109.833 108.800 0.006 0.000 2.249 43 G HA2 -0.331 3.629 3.960 0.000 0.000 0.273 43 G HA3 -0.331 3.629 3.960 0.000 0.000 0.273 43 G C 0.003 174.907 174.900 0.007 0.000 1.036 43 G CA 0.002 45.105 45.100 0.006 0.000 0.824 43 G HN 0.484 nan 8.290 nan 0.000 0.504 44 R N -0.728 119.778 120.500 0.010 0.000 2.445 44 R HA 0.672 5.012 4.340 0.000 0.000 0.308 44 R C -0.023 176.287 176.300 0.015 0.000 0.961 44 R CA -0.196 55.911 56.100 0.013 0.000 0.862 44 R CB 2.299 32.608 30.300 0.015 0.000 1.144 44 R HN 0.656 nan 8.270 nan 0.000 0.447 45 V N -1.007 118.917 119.914 0.018 0.000 3.087 45 V HA 0.989 5.109 4.120 0.000 0.000 0.306 45 V C -0.553 175.566 176.094 0.043 0.000 1.187 45 V CA -0.660 61.653 62.300 0.022 0.000 0.999 45 V CB 2.087 33.912 31.823 0.003 0.000 1.049 45 V HN 0.857 nan 8.190 nan 0.000 0.431 46 G N 1.720 110.562 108.800 0.070 0.000 2.660 46 G HA2 0.874 4.834 3.960 0.000 0.000 0.290 46 G HA3 0.874 4.834 3.960 0.000 0.000 0.290 46 G C -1.574 173.465 174.900 0.232 0.000 1.432 46 G CA -0.293 44.892 45.100 0.142 0.000 0.807 46 G HN 1.962 nan 8.290 nan 0.000 0.485 47 F N -1.137 118.806 119.950 -0.011 0.000 2.715 47 F HA 0.930 5.457 4.527 0.000 0.000 0.318 47 F C 0.071 175.868 175.800 -0.006 0.000 1.141 47 F CA -0.445 57.538 58.000 -0.028 0.000 0.950 47 F CB 1.967 40.940 39.000 -0.046 0.000 1.374 47 F HN 1.371 nan 8.300 nan 0.000 0.477 48 G N 0.152 108.644 108.800 -0.515 0.000 2.313 48 G HA2 0.364 4.324 3.960 0.000 0.000 0.296 48 G HA3 0.364 4.324 3.960 0.000 0.000 0.296 48 G C -2.722 171.982 174.900 -0.326 0.000 1.356 48 G CA -1.089 43.642 45.100 -0.616 0.000 0.833 48 G HN 0.820 nan 8.290 nan 0.000 0.552 49 Y N -0.542 119.621 120.300 -0.229 0.000 2.496 49 Y HA 0.736 5.286 4.550 0.000 0.000 0.331 49 Y C 0.978 176.836 175.900 -0.068 0.000 1.140 49 Y CA 0.296 58.335 58.100 -0.101 0.000 1.166 49 Y CB 2.495 40.908 38.460 -0.078 0.000 1.249 49 Y HN 0.898 nan 8.280 nan 0.000 0.479 50 G N 1.054 109.941 108.800 0.145 0.000 2.725 50 G HA2 0.646 4.606 3.960 0.000 0.000 0.288 50 G HA3 0.646 4.606 3.960 0.000 0.000 0.288 50 G C -2.111 172.848 174.900 0.097 0.000 1.399 50 G CA -1.009 44.142 45.100 0.086 0.000 0.859 50 G HN 0.509 nan 8.290 nan 0.000 0.479 51 K N -1.144 119.301 120.400 0.076 0.000 2.512 51 K HA 0.794 5.114 4.320 0.000 0.000 0.263 51 K C -0.761 175.893 176.600 0.089 0.000 0.966 51 K CA -0.377 55.965 56.287 0.091 0.000 0.851 51 K CB 2.273 34.814 32.500 0.069 0.000 1.395 51 K HN 1.144 nan 8.250 nan 0.000 0.440 52 A N 1.614 124.510 122.820 0.127 0.000 2.594 52 A HA 0.429 4.750 4.320 0.000 0.000 0.307 52 A C -0.220 177.470 177.584 0.177 0.000 1.203 52 A CA -0.581 51.523 52.037 0.112 0.000 0.644 52 A CB 1.120 20.165 19.000 0.075 0.000 1.349 52 A HN 0.789 nan 8.150 nan 0.000 0.510 53 R N -0.305 120.293 120.500 0.163 0.000 2.161 53 R HA 0.164 4.504 4.340 0.000 0.000 0.213 53 R C -0.107 176.330 176.300 0.228 0.000 1.055 53 R CA 1.578 57.829 56.100 0.252 0.000 0.996 53 R CB 0.073 30.476 30.300 0.172 0.000 0.901 53 R HN 0.712 nan 8.270 nan 0.000 0.456 54 E N -1.328 118.889 120.200 0.029 0.000 2.238 54 E HA 0.148 4.498 4.350 0.000 0.000 0.267 54 E C 0.393 176.861 176.600 -0.221 0.000 0.887 54 E CA -0.567 55.717 56.400 -0.194 0.000 0.769 54 E CB 2.392 32.026 29.700 -0.110 0.000 1.187 54 E HN -0.172 nan 8.360 nan 0.000 0.416 55 V N 3.845 123.515 119.914 -0.407 0.000 2.237 55 V HA -0.147 3.973 4.120 0.000 0.000 0.245 55 V C -0.964 175.069 176.094 -0.101 0.000 1.046 55 V CA 1.799 63.962 62.300 -0.228 0.000 1.007 55 V CB -1.153 30.503 31.823 -0.278 0.000 0.638 55 V HN 0.747 nan 8.190 nan 0.000 0.445 56 P HA -0.056 nan 4.420 nan 0.000 0.234 56 P C 1.196 178.476 177.300 -0.033 0.000 1.167 56 P CA 1.661 64.729 63.100 -0.052 0.000 0.763 56 P CB 0.082 31.750 31.700 -0.052 0.000 0.835 57 A N 0.396 123.196 122.820 -0.033 0.000 2.021 57 A HA 0.229 4.549 4.320 0.000 0.000 0.216 57 A C 2.380 179.971 177.584 0.012 0.000 1.163 57 A CA 1.188 53.220 52.037 -0.009 0.000 0.676 57 A CB -1.050 17.946 19.000 -0.007 0.000 0.818 57 A HN 0.227 nan 8.150 nan 0.000 0.453 58 A N 0.235 123.068 122.820 0.023 0.000 1.970 58 A HA 0.061 4.381 4.320 0.000 0.000 0.216 58 A C 1.899 179.503 177.584 0.032 0.000 1.170 58 A CA 1.240 53.306 52.037 0.049 0.000 0.645 58 A CB -0.403 18.653 19.000 0.093 0.000 0.816 58 A HN 0.376 nan 8.150 nan 0.000 0.447 59 I N 0.316 120.894 120.570 0.014 0.000 2.127 59 I HA -0.302 3.868 4.170 0.000 0.000 0.241 59 I C 2.500 178.616 176.117 -0.002 0.000 1.075 59 I CA 1.705 63.006 61.300 0.002 0.000 1.334 59 I CB -1.878 36.118 38.000 -0.006 0.000 1.040 59 I HN 0.463 nan 8.210 nan 0.000 0.405 60 Q N 0.499 120.298 119.800 -0.002 0.000 2.124 60 Q HA -0.217 4.123 4.340 0.000 0.000 0.202 60 Q C 2.281 178.280 176.000 -0.000 0.000 0.977 60 Q CA 1.506 57.307 55.803 -0.003 0.000 0.850 60 Q CB -0.212 28.524 28.738 -0.003 0.000 0.901 60 Q HN 0.458 nan 8.270 nan 0.000 0.429 61 K N 0.129 120.532 120.400 0.006 0.000 2.217 61 K HA -0.065 4.255 4.320 0.000 0.000 0.202 61 K C 1.864 178.466 176.600 0.004 0.000 1.051 61 K CA 0.788 57.081 56.287 0.009 0.000 0.952 61 K CB 0.027 32.539 32.500 0.020 0.000 0.736 61 K HN 0.180 nan 8.250 nan 0.000 0.453 62 A N 1.148 123.969 122.820 0.003 0.000 1.832 62 A HA -0.113 4.207 4.320 0.000 0.000 0.214 62 A C 2.074 179.640 177.584 -0.031 0.000 1.204 62 A CA 1.266 53.293 52.037 -0.016 0.000 0.606 62 A CB -0.460 18.530 19.000 -0.017 0.000 0.849 62 A HN 0.237 nan 8.150 nan 0.000 0.445 63 M N -1.056 118.531 119.600 -0.022 0.000 2.202 63 M HA -0.170 4.310 4.480 0.000 0.000 0.262 63 M C 2.061 178.353 176.300 -0.013 0.000 1.063 63 M CA 1.849 57.139 55.300 -0.017 0.000 1.097 63 M CB -0.335 32.258 32.600 -0.011 0.000 1.382 63 M HN 0.547 nan 8.290 nan 0.000 0.413 64 E N 0.768 120.962 120.200 -0.011 0.000 2.153 64 E HA -0.170 4.180 4.350 0.000 0.000 0.194 64 E C 1.845 178.437 176.600 -0.013 0.000 0.988 64 E CA 1.336 57.731 56.400 -0.008 0.000 0.811 64 E CB 0.067 29.764 29.700 -0.006 0.000 0.746 64 E HN 0.295 nan 8.360 nan 0.000 0.466 65 K N -0.824 119.562 120.400 -0.024 0.000 2.103 65 K HA 0.000 4.321 4.320 0.000 0.000 0.204 65 K C 1.919 178.488 176.600 -0.052 0.000 1.052 65 K CA 0.916 57.178 56.287 -0.041 0.000 0.945 65 K CB -0.068 32.398 32.500 -0.055 0.000 0.722 65 K HN 0.174 nan 8.250 nan 0.000 0.443 66 A N 0.949 123.743 122.820 -0.044 0.000 2.014 66 A HA -0.090 4.230 4.320 0.000 0.000 0.218 66 A C 1.683 179.277 177.584 0.016 0.000 1.163 66 A CA 0.851 52.880 52.037 -0.014 0.000 0.652 66 A CB -0.279 18.715 19.000 -0.010 0.000 0.808 66 A HN 0.230 nan 8.150 nan 0.000 0.449 67 R N -0.156 120.348 120.500 0.007 0.000 2.377 67 R HA -0.019 4.321 4.340 0.000 0.000 0.207 67 R C 0.043 176.352 176.300 0.016 0.000 1.075 67 R CA 0.224 56.331 56.100 0.012 0.000 1.035 67 R CB -0.267 30.036 30.300 0.006 0.000 0.857 67 R HN 0.384 nan 8.270 nan 0.000 0.475 68 R N 1.400 121.911 120.500 0.018 0.000 2.605 68 R HA 0.015 4.355 4.340 0.000 0.000 0.271 68 R C 0.041 176.361 176.300 0.033 0.000 1.418 68 R CA 0.075 56.189 56.100 0.022 0.000 1.102 68 R CB -0.178 30.134 30.300 0.020 0.000 1.131 68 R HN 0.247 nan 8.270 nan 0.000 0.554 69 N N 0.943 119.659 118.700 0.027 0.000 2.805 69 N HA -0.269 4.471 4.740 0.000 0.000 0.216 69 N C -0.920 174.608 175.510 0.030 0.000 0.930 69 N CA 1.894 54.960 53.050 0.027 0.000 1.376 69 N CB -0.752 37.752 38.487 0.027 0.000 0.939 69 N HN 0.484 nan 8.380 nan 0.000 0.583 70 M N -0.926 118.698 119.600 0.040 0.000 4.038 70 M HA -0.138 4.342 4.480 0.000 0.000 0.157 70 M C -0.667 175.653 176.300 0.033 0.000 1.531 70 M CA 0.464 55.789 55.300 0.042 0.000 1.094 70 M CB -0.826 31.795 32.600 0.034 0.000 1.345 70 M HN 0.345 nan 8.290 nan 0.000 0.202 71 I N 3.874 124.466 120.570 0.036 0.000 2.828 71 I HA -0.074 4.096 4.170 0.000 0.000 0.292 71 I C 0.682 176.809 176.117 0.017 0.000 1.206 71 I CA 0.947 62.263 61.300 0.026 0.000 1.420 71 I CB 0.178 38.193 38.000 0.024 0.000 1.368 71 I HN 0.620 nan 8.210 nan 0.000 0.556 72 N N 5.896 124.606 118.700 0.017 0.000 2.406 72 N HA 0.148 4.888 4.740 0.000 0.000 0.269 72 N C -0.819 174.698 175.510 0.012 0.000 1.210 72 N CA -0.344 52.715 53.050 0.013 0.000 0.966 72 N CB 0.357 38.853 38.487 0.015 0.000 1.293 72 N HN 0.410 nan 8.380 nan 0.000 0.491 73 V N 2.220 122.137 119.914 0.005 0.000 2.655 73 V HA 0.066 4.186 4.120 0.000 0.000 0.300 73 V C 0.870 176.969 176.094 0.010 0.000 1.044 73 V CA -0.642 61.657 62.300 -0.001 0.000 1.095 73 V CB 0.865 32.678 31.823 -0.017 0.000 0.952 73 V HN 0.673 nan 8.190 nan 0.000 0.485 74 A N 7.251 130.086 122.820 0.026 0.000 2.901 74 A HA 0.291 4.611 4.320 0.000 0.000 0.289 74 A C -0.018 177.581 177.584 0.026 0.000 1.779 74 A CA 0.249 52.313 52.037 0.044 0.000 1.352 74 A CB -1.044 18.020 19.000 0.107 0.000 1.008 74 A HN 0.732 nan 8.150 nan 0.000 0.596 75 L N 2.484 123.714 121.223 0.013 0.000 2.295 75 L HA 0.365 4.705 4.340 0.000 0.000 0.281 75 L C 0.059 176.930 176.870 0.002 0.000 1.018 75 L CA -0.497 54.344 54.840 0.003 0.000 0.841 75 L CB 1.229 43.286 42.059 -0.003 0.000 1.218 75 L HN 0.591 nan 8.230 nan 0.000 0.424 76 N N 2.535 121.238 118.700 0.005 0.000 2.716 76 N HA 0.205 4.945 4.740 0.000 0.000 0.253 76 N C -0.322 175.186 175.510 -0.003 0.000 1.170 76 N CA -0.130 52.921 53.050 0.002 0.000 0.807 76 N CB 0.669 39.163 38.487 0.012 0.000 1.183 76 N HN 0.543 nan 8.380 nan 0.000 0.524 77 N N 1.242 119.933 118.700 -0.015 0.000 2.594 77 N HA 0.089 4.829 4.740 0.000 0.000 0.237 77 N C 1.122 176.603 175.510 -0.049 0.000 1.057 77 N CA 0.503 53.535 53.050 -0.029 0.000 0.883 77 N CB 0.377 38.843 38.487 -0.034 0.000 1.538 77 N HN 0.424 nan 8.380 nan 0.000 0.451 78 G N -0.138 108.630 108.800 -0.053 0.000 2.887 78 G HA2 0.099 4.059 3.960 0.000 0.000 0.211 78 G HA3 0.099 4.059 3.960 0.000 0.000 0.211 78 G C 0.637 175.530 174.900 -0.011 0.000 1.152 78 G CA 0.538 45.597 45.100 -0.067 0.000 0.769 78 G HN 0.303 nan 8.290 nan 0.000 0.541 79 T N -0.654 113.897 114.554 -0.004 0.000 2.645 79 T HA 0.667 5.017 4.350 0.000 0.000 0.273 79 T C -1.368 173.333 174.700 0.001 0.000 0.960 79 T CA -0.596 61.507 62.100 0.005 0.000 1.051 79 T CB 1.116 69.989 68.868 0.009 0.000 1.366 79 T HN 0.304 nan 8.240 nan 0.000 0.536 80 L N 0.836 122.059 121.223 -0.000 0.000 2.371 80 L HA 0.695 5.035 4.340 0.000 0.000 0.262 80 L C 0.666 177.544 176.870 0.014 0.000 1.006 80 L CA -0.903 53.935 54.840 -0.003 0.000 0.818 80 L CB 2.092 44.127 42.059 -0.041 0.000 1.354 80 L HN 0.618 nan 8.230 nan 0.000 0.415 81 Q N 1.174 121.006 119.800 0.054 0.000 2.396 81 Q HA 0.126 4.466 4.340 0.000 0.000 0.209 81 Q C -0.291 175.797 176.000 0.148 0.000 0.906 81 Q CA 0.626 56.483 55.803 0.091 0.000 0.927 81 Q CB -0.012 28.782 28.738 0.094 0.000 1.069 81 Q HN 0.915 nan 8.270 nan 0.000 0.523 82 H N -0.851 118.226 119.070 0.013 0.000 2.865 82 H HA 0.529 5.085 4.556 0.000 0.000 0.362 82 H C -2.920 172.430 175.328 0.038 0.000 1.114 82 H CA -1.937 54.123 56.048 0.020 0.000 1.208 82 H CB 2.043 31.816 29.762 0.019 0.000 1.727 82 H HN -0.135 nan 8.280 nan 0.000 0.534 83 P HA 0.078 nan 4.420 nan 0.000 0.266 83 P C 0.395 177.804 177.300 0.182 0.000 1.586 83 P CA -0.351 62.787 63.100 0.063 0.000 1.088 83 P CB 0.687 32.469 31.700 0.137 0.000 1.584 84 V N 4.955 124.868 119.914 -0.002 0.000 2.752 84 V HA -0.112 4.008 4.120 0.000 0.000 0.306 84 V C 1.107 177.202 176.094 0.001 0.000 1.099 84 V CA -0.035 62.298 62.300 0.054 0.000 1.240 84 V CB -0.175 31.623 31.823 -0.041 0.000 0.887 84 V HN 0.623 nan 8.190 nan 0.000 0.499 85 K N 6.059 126.452 120.400 -0.012 0.000 2.351 85 K HA 0.176 4.496 4.320 0.000 0.000 0.287 85 K C 0.436 176.815 176.600 -0.369 0.000 1.068 85 K CA 0.394 56.447 56.287 -0.390 0.000 0.998 85 K CB 0.324 32.774 32.500 -0.084 0.000 0.968 85 K HN 0.818 nan 8.250 nan 0.000 0.464 86 G N 4.204 112.690 108.800 -0.523 0.000 3.401 86 G HA2 0.167 4.127 3.960 0.000 0.000 0.251 86 G HA3 0.167 4.127 3.960 0.000 0.000 0.251 86 G C 0.310 175.037 174.900 -0.290 0.000 0.960 86 G CA -0.605 44.288 45.100 -0.345 0.000 1.900 86 G HN 0.662 nan 8.290 nan 0.000 0.645 87 V N -0.719 119.078 119.914 -0.196 0.000 2.539 87 V HA 0.295 4.415 4.120 0.000 0.000 0.300 87 V C 0.037 176.220 176.094 0.149 0.000 1.019 87 V CA -0.256 62.007 62.300 -0.062 0.000 1.160 87 V CB -0.201 31.607 31.823 -0.026 0.000 0.901 87 V HN 0.483 nan 8.190 nan 0.000 0.481 88 H N 1.990 121.010 119.070 -0.083 0.000 2.942 88 H HA 0.417 4.973 4.556 0.000 0.000 0.316 88 H C 1.007 176.327 175.328 -0.014 0.000 1.323 88 H CA 0.084 56.108 56.048 -0.040 0.000 1.144 88 H CB 1.713 31.455 29.762 -0.033 0.000 1.866 88 H HN 0.561 nan 8.280 nan 0.000 0.545 89 T N -0.501 114.096 114.554 0.072 0.000 2.778 89 T HA -0.006 4.344 4.350 0.000 0.000 0.269 89 T C 0.998 175.731 174.700 0.055 0.000 1.050 89 T CA 1.914 64.028 62.100 0.023 0.000 1.137 89 T CB -0.440 68.420 68.868 -0.012 0.000 0.860 89 T HN 0.754 nan 8.240 nan 0.000 0.468 90 G N -0.258 108.594 108.800 0.087 0.000 5.540 90 G HA2 0.222 4.182 3.960 0.000 0.000 0.197 90 G HA3 0.222 4.182 3.960 0.000 0.000 0.197 90 G C 0.874 175.853 174.900 0.131 0.000 0.747 90 G CA 0.732 45.892 45.100 0.099 0.000 0.706 90 G HN 0.424 nan 8.290 nan 0.000 0.292 91 S N 0.145 115.922 115.700 0.127 0.000 2.388 91 S HA 0.005 4.475 4.470 0.000 0.000 0.223 91 S C 2.090 176.800 174.600 0.183 0.000 1.034 91 S CA 1.288 59.562 58.200 0.124 0.000 0.963 91 S CB 0.106 63.337 63.200 0.051 0.000 0.827 91 S HN 0.376 nan 8.310 nan 0.000 0.481 92 R N 0.892 121.422 120.500 0.050 0.000 2.057 92 R HA 0.351 4.691 4.340 0.000 0.000 0.224 92 R C 0.497 176.686 176.300 -0.186 0.000 1.136 92 R CA 1.090 57.167 56.100 -0.040 0.000 0.968 92 R CB -0.482 29.776 30.300 -0.071 0.000 0.863 92 R HN 0.342 nan 8.270 nan 0.000 0.433 93 V N -0.102 119.581 119.914 -0.384 0.000 3.040 93 V HA 0.536 4.656 4.120 0.000 0.000 0.312 93 V C -1.811 173.834 176.094 -0.748 0.000 1.115 93 V CA -1.047 60.982 62.300 -0.452 0.000 0.998 93 V CB 1.980 33.650 31.823 -0.255 0.000 1.042 93 V HN 0.187 nan 8.190 nan 0.000 0.433 94 F N 5.132 124.913 119.950 -0.282 0.000 2.553 94 F HA 0.559 5.086 4.527 -0.000 0.000 0.335 94 F C 0.363 176.070 175.800 -0.156 0.000 1.148 94 F CA -0.737 57.142 58.000 -0.202 0.000 0.963 94 F CB 1.829 40.705 39.000 -0.207 0.000 1.217 94 F HN 0.276 nan 8.300 nan 0.000 0.441 95 M N 2.071 121.694 119.600 0.039 0.000 2.219 95 M HA 0.067 4.547 4.480 0.000 0.000 0.307 95 M C -0.067 176.257 176.300 0.041 0.000 1.116 95 M CA 0.386 55.698 55.300 0.019 0.000 1.181 95 M CB 0.544 33.133 32.600 -0.020 0.000 1.410 95 M HN 0.668 nan 8.290 nan 0.000 0.454 96 Q N 1.852 121.666 119.800 0.023 0.000 2.363 96 Q HA 0.392 4.732 4.340 0.000 0.000 0.265 96 Q C -2.427 173.578 176.000 0.009 0.000 1.032 96 Q CA -1.729 54.085 55.803 0.019 0.000 0.746 96 Q CB 1.685 30.437 28.738 0.024 0.000 1.237 96 Q HN 0.233 nan 8.270 nan 0.000 0.475 97 P HA 0.053 nan 4.420 nan 0.000 0.269 97 P C -1.393 175.912 177.300 0.008 0.000 1.205 97 P CA 0.147 63.249 63.100 0.003 0.000 0.780 97 P CB 0.673 32.375 31.700 0.004 0.000 0.858 98 A N 1.002 123.828 122.820 0.010 0.000 2.454 98 A HA 0.492 4.812 4.320 0.000 0.000 0.302 98 A C 0.117 177.709 177.584 0.014 0.000 1.079 98 A CA -0.495 51.549 52.037 0.012 0.000 0.731 98 A CB 1.171 20.180 19.000 0.014 0.000 1.299 98 A HN 0.343 nan 8.150 nan 0.000 0.413 99 S N 1.086 116.794 115.700 0.013 0.000 3.944 99 S HA 0.141 4.611 4.470 0.000 0.000 0.215 99 S C 0.459 175.068 174.600 0.014 0.000 1.220 99 S CA 0.536 58.743 58.200 0.012 0.000 0.950 99 S CB -1.392 61.813 63.200 0.009 0.000 1.615 99 S HN 0.803 nan 8.310 nan 0.000 0.466 100 E N 1.173 121.383 120.200 0.017 0.000 2.246 100 E HA -0.234 4.116 4.350 0.000 0.000 0.173 100 E C 0.642 177.256 176.600 0.023 0.000 1.532 100 E CA 0.711 57.121 56.400 0.017 0.000 0.672 100 E CB -1.265 28.438 29.700 0.006 0.000 1.078 100 E HN 0.891 nan 8.360 nan 0.000 0.338 101 G N -0.042 108.780 108.800 0.037 0.000 4.386 101 G HA2 -0.097 3.863 3.960 0.000 0.000 0.219 101 G HA3 -0.097 3.863 3.960 0.000 0.000 0.219 101 G C 0.499 175.423 174.900 0.041 0.000 0.758 101 G CA 0.362 45.486 45.100 0.040 0.000 0.861 101 G HN 0.329 nan 8.290 nan 0.000 0.642 102 T N -0.164 114.412 114.554 0.037 0.000 3.004 102 T HA 0.533 4.883 4.350 0.000 0.000 0.266 102 T C 0.949 175.659 174.700 0.017 0.000 0.986 102 T CA 1.713 63.827 62.100 0.024 0.000 0.902 102 T CB -0.009 68.870 68.868 0.017 0.000 1.118 102 T HN 1.946 nan 8.240 nan 0.000 0.522 103 G N 1.174 109.989 108.800 0.024 0.000 2.612 103 G HA2 -0.088 3.872 3.960 0.000 0.000 0.686 103 G HA3 -0.088 3.872 3.960 0.000 0.000 0.686 103 G C -0.444 174.458 174.900 0.003 0.000 1.274 103 G CA -0.401 44.700 45.100 0.001 0.000 0.849 103 G HN 0.448 nan 8.290 nan 0.000 0.595 104 I N 1.440 122.002 120.570 -0.014 0.000 2.320 104 I HA 0.332 4.502 4.170 0.000 0.000 0.283 104 I C 1.321 177.431 176.117 -0.012 0.000 1.086 104 I CA -0.879 60.415 61.300 -0.010 0.000 1.539 104 I CB -0.615 37.375 38.000 -0.017 0.000 1.504 104 I HN 0.415 nan 8.210 nan 0.000 0.661 105 I N 3.568 124.135 120.570 -0.005 0.000 3.551 105 I HA 0.046 4.216 4.170 0.000 0.000 0.307 105 I C 1.302 177.418 176.117 -0.000 0.000 1.215 105 I CA -0.142 61.156 61.300 -0.003 0.000 1.195 105 I CB -1.128 36.873 38.000 0.001 0.000 0.998 105 I HN 0.461 nan 8.210 nan 0.000 0.510 106 A N 0.972 123.790 122.820 -0.003 0.000 2.287 106 A HA 0.551 4.871 4.320 0.000 0.000 0.273 106 A C 1.169 178.752 177.584 -0.003 0.000 1.091 106 A CA -0.077 51.959 52.037 -0.002 0.000 0.817 106 A CB 0.059 19.053 19.000 -0.010 0.000 1.069 106 A HN 0.438 nan 8.150 nan 0.000 0.492 107 G N 0.314 109.114 108.800 0.001 0.000 2.249 107 G HA2 0.208 4.168 3.960 0.000 0.000 0.281 107 G HA3 0.208 4.168 3.960 0.000 0.000 0.281 107 G C 1.042 175.939 174.900 -0.006 0.000 0.862 107 G CA 0.398 45.498 45.100 0.001 0.000 1.237 107 G HN 1.393 nan 8.290 nan 0.000 0.340 108 G N 2.496 111.293 108.800 -0.005 0.000 2.479 108 G HA2 -0.014 3.946 3.960 0.000 0.000 0.220 108 G HA3 -0.014 3.946 3.960 0.000 0.000 0.220 108 G C 1.916 176.812 174.900 -0.007 0.000 1.115 108 G CA 1.180 46.275 45.100 -0.008 0.000 0.757 108 G HN 1.040 nan 8.290 nan 0.000 0.560 109 A N 0.836 123.654 122.820 -0.003 0.000 2.093 109 A HA -0.087 4.233 4.320 0.000 0.000 0.222 109 A C 2.200 179.778 177.584 -0.010 0.000 1.162 109 A CA 2.469 54.505 52.037 -0.003 0.000 0.655 109 A CB -0.225 18.777 19.000 0.003 0.000 0.805 109 A HN 0.641 nan 8.150 nan 0.000 0.461 110 M N -3.782 115.806 119.600 -0.019 0.000 2.163 110 M HA 0.279 4.759 4.480 0.000 0.000 0.356 110 M C 1.311 177.591 176.300 -0.033 0.000 0.863 110 M CA 0.674 55.955 55.300 -0.032 0.000 1.113 110 M CB -0.330 32.240 32.600 -0.050 0.000 2.038 110 M HN 0.281 nan 8.290 nan 0.000 0.691 111 R N 1.808 122.292 120.500 -0.026 0.000 2.178 111 R HA -0.177 4.163 4.340 0.000 0.000 0.257 111 R C 1.901 178.186 176.300 -0.025 0.000 1.163 111 R CA 2.591 58.676 56.100 -0.025 0.000 0.981 111 R CB -0.406 29.883 30.300 -0.019 0.000 0.878 111 R HN 0.551 nan 8.270 nan 0.000 0.454 112 A N 0.558 123.366 122.820 -0.021 0.000 2.093 112 A HA -0.180 4.140 4.320 0.000 0.000 0.222 112 A C 2.217 179.790 177.584 -0.019 0.000 1.162 112 A CA 1.825 53.852 52.037 -0.017 0.000 0.655 112 A CB -0.834 18.158 19.000 -0.013 0.000 0.805 112 A HN 0.441 nan 8.150 nan 0.000 0.461 113 V N -3.369 116.525 119.914 -0.033 0.000 2.720 113 V HA -0.118 4.002 4.120 0.000 0.000 0.256 113 V C 1.887 177.957 176.094 -0.039 0.000 1.082 113 V CA 2.216 64.489 62.300 -0.045 0.000 1.101 113 V CB -0.531 31.241 31.823 -0.086 0.000 0.693 113 V HN 0.426 nan 8.190 nan 0.000 0.479 114 L N -1.068 120.136 121.223 -0.031 0.000 2.577 114 L HA 0.268 4.608 4.340 0.000 0.000 0.225 114 L C 2.567 179.434 176.870 -0.005 0.000 1.053 114 L CA 0.779 55.606 54.840 -0.021 0.000 0.866 114 L CB -0.251 41.791 42.059 -0.027 0.000 1.132 114 L HN 0.187 nan 8.230 nan 0.000 0.486 115 E N 0.593 120.788 120.200 -0.008 0.000 2.118 115 E HA -0.208 4.142 4.350 0.000 0.000 0.195 115 E C 2.084 178.686 176.600 0.003 0.000 0.992 115 E CA 1.842 58.239 56.400 -0.005 0.000 0.804 115 E CB 0.163 29.855 29.700 -0.014 0.000 0.741 115 E HN 0.398 nan 8.360 nan 0.000 0.458 116 V N -1.883 118.032 119.914 0.003 0.000 2.913 116 V HA -0.026 4.094 4.120 0.000 0.000 0.260 116 V C 1.853 177.956 176.094 0.014 0.000 1.098 116 V CA 1.568 63.873 62.300 0.008 0.000 1.121 116 V CB -0.305 31.522 31.823 0.008 0.000 0.714 116 V HN 0.258 nan 8.190 nan 0.000 0.487 117 A N -0.409 122.421 122.820 0.017 0.000 2.267 117 A HA 0.569 4.889 4.320 0.000 0.000 0.213 117 A C 2.000 179.606 177.584 0.038 0.000 1.192 117 A CA 0.888 52.938 52.037 0.022 0.000 0.851 117 A CB -0.069 18.940 19.000 0.015 0.000 0.881 117 A HN 1.597 nan 8.150 nan 0.000 0.494 118 G N -1.393 107.439 108.800 0.052 0.000 2.179 118 G HA2 -0.194 3.766 3.960 0.000 0.000 0.220 118 G HA3 -0.194 3.766 3.960 0.000 0.000 0.220 118 G C 0.223 175.235 174.900 0.187 0.000 0.990 118 G CA -0.048 45.115 45.100 0.105 0.000 0.646 118 G HN 0.759 nan 8.290 nan 0.000 0.517 119 V N 2.121 122.102 119.914 0.113 0.000 2.452 119 V HA 0.131 4.251 4.120 0.000 0.000 0.286 119 V C 1.760 177.956 176.094 0.169 0.000 0.995 119 V CA 0.938 63.304 62.300 0.110 0.000 1.116 119 V CB 0.429 32.279 31.823 0.044 0.000 0.954 119 V HN 0.413 nan 8.190 nan 0.000 0.473 120 H N 2.248 121.314 119.070 -0.008 0.000 2.470 120 H HA 0.143 4.699 4.556 0.000 0.000 0.289 120 H C 0.763 176.087 175.328 -0.007 0.000 1.033 120 H CA 0.749 56.793 56.048 -0.006 0.000 1.331 120 H CB 0.154 29.914 29.762 -0.004 0.000 1.414 120 H HN 0.544 nan 8.280 nan 0.000 0.545 121 N N 0.567 119.330 118.700 0.106 0.000 2.664 121 N HA 0.318 5.058 4.740 0.000 0.000 0.257 121 N C -1.521 174.006 175.510 0.027 0.000 1.108 121 N CA -0.012 53.071 53.050 0.056 0.000 0.822 121 N CB 2.627 41.144 38.487 0.050 0.000 1.199 121 N HN -0.064 nan 8.380 nan 0.000 0.529 122 V N 2.736 122.660 119.914 0.017 0.000 3.023 122 V HA 0.580 4.700 4.120 0.000 0.000 0.294 122 V C -1.696 174.400 176.094 0.003 0.000 1.324 122 V CA -0.714 61.589 62.300 0.004 0.000 0.979 122 V CB 2.248 34.067 31.823 -0.007 0.000 1.093 122 V HN 0.417 nan 8.190 nan 0.000 0.434 123 L N 4.361 125.587 121.223 0.004 0.000 2.251 123 L HA 1.196 5.536 4.340 0.000 0.000 0.244 123 L C -0.288 176.590 176.870 0.013 0.000 1.095 123 L CA -0.650 54.194 54.840 0.008 0.000 0.910 123 L CB 1.448 43.514 42.059 0.011 0.000 1.516 123 L HN 2.432 nan 8.230 nan 0.000 0.429 124 A N -0.007 122.826 122.820 0.023 0.000 2.415 124 A HA 0.311 4.631 4.320 0.000 0.000 0.681 124 A C -0.588 177.016 177.584 0.034 0.000 0.138 124 A CA -0.192 51.868 52.037 0.039 0.000 0.054 124 A CB -1.375 17.648 19.000 0.039 0.000 3.941 124 A HN 1.173 nan 8.150 nan 0.000 0.545 125 K N 2.056 122.485 120.400 0.048 0.000 2.148 125 K HA 0.832 5.152 4.320 0.000 0.000 0.239 125 K C 0.614 177.259 176.600 0.076 0.000 1.018 125 K CA -0.156 56.158 56.287 0.044 0.000 0.923 125 K CB 1.354 33.875 32.500 0.034 0.000 1.117 125 K HN 1.850 nan 8.250 nan 0.000 0.477 126 A N 2.175 125.032 122.820 0.061 0.000 3.046 126 A HA 0.015 4.335 4.320 0.000 0.000 0.259 126 A C 0.800 178.459 177.584 0.124 0.000 1.843 126 A CA -0.348 51.734 52.037 0.075 0.000 1.451 126 A CB -1.668 17.355 19.000 0.039 0.000 1.025 126 A HN 0.848 nan 8.150 nan 0.000 0.625 127 Y N 0.796 121.101 120.300 0.007 0.000 2.170 127 Y HA -0.370 4.180 4.550 0.000 0.000 0.274 127 Y C 1.794 177.706 175.900 0.021 0.000 1.253 127 Y CA 2.514 60.625 58.100 0.019 0.000 1.133 127 Y CB -0.158 38.322 38.460 0.033 0.000 0.941 127 Y HN 0.403 nan 8.280 nan 0.000 0.518 128 G N -1.941 106.986 108.800 0.211 0.000 3.342 128 G HA2 0.293 4.253 3.960 0.000 0.000 0.252 128 G HA3 0.293 4.253 3.960 0.000 0.000 0.252 128 G C -0.617 174.324 174.900 0.069 0.000 1.011 128 G CA 0.469 45.628 45.100 0.098 0.000 0.869 128 G HN 0.357 nan 8.290 nan 0.000 0.514 129 S N -0.604 115.138 115.700 0.070 0.000 2.562 129 S HA 0.446 4.916 4.470 0.000 0.000 0.274 129 S C 0.138 174.762 174.600 0.040 0.000 1.160 129 S CA -0.317 57.913 58.200 0.050 0.000 0.933 129 S CB 1.344 64.581 63.200 0.061 0.000 1.100 129 S HN -0.014 nan 8.310 nan 0.000 0.468 130 T N 2.673 117.245 114.554 0.029 0.000 3.244 130 T HA 0.210 4.560 4.350 0.000 0.000 0.254 130 T C 0.171 174.887 174.700 0.026 0.000 1.024 130 T CA -0.227 61.887 62.100 0.024 0.000 0.920 130 T CB -0.654 68.224 68.868 0.016 0.000 1.042 130 T HN 0.435 nan 8.240 nan 0.000 0.572 131 N N 1.992 120.712 118.700 0.034 0.000 2.457 131 N HA 0.293 5.033 4.740 0.000 0.000 0.250 131 N C -2.107 173.427 175.510 0.040 0.000 0.982 131 N CA -2.451 50.623 53.050 0.040 0.000 0.941 131 N CB 1.909 40.426 38.487 0.051 0.000 1.120 131 N HN -0.142 nan 8.380 nan 0.000 0.505 132 P HA -0.129 nan 4.420 nan 0.000 0.216 132 P C 1.439 178.762 177.300 0.039 0.000 1.150 132 P CA 0.835 63.949 63.100 0.024 0.000 0.843 132 P CB 0.289 32.000 31.700 0.018 0.000 0.787 133 I N -0.535 120.083 120.570 0.079 0.000 2.248 133 I HA -0.254 3.916 4.170 0.000 0.000 0.248 133 I C 2.076 178.272 176.117 0.132 0.000 1.107 133 I CA 1.660 63.045 61.300 0.143 0.000 1.373 133 I CB -1.671 36.437 38.000 0.181 0.000 1.055 133 I HN 0.103 nan 8.210 nan 0.000 0.418 134 N N 1.030 119.790 118.700 0.100 0.000 2.062 134 N HA -0.129 4.611 4.740 0.000 0.000 0.191 134 N C 1.938 177.426 175.510 -0.037 0.000 1.042 134 N CA 1.277 54.383 53.050 0.094 0.000 0.845 134 N CB -0.279 38.269 38.487 0.102 0.000 1.024 134 N HN 0.203 nan 8.380 nan 0.000 0.424 135 V N 0.640 120.524 119.914 -0.050 0.000 2.667 135 V HA -0.075 4.045 4.120 0.000 0.000 0.252 135 V C 2.191 178.193 176.094 -0.154 0.000 1.065 135 V CA 0.838 63.072 62.300 -0.110 0.000 1.083 135 V CB -0.186 31.605 31.823 -0.053 0.000 0.692 135 V HN 0.069 nan 8.190 nan 0.000 0.468 136 V N 0.730 120.577 119.914 -0.111 0.000 2.214 136 V HA -0.337 3.783 4.120 0.000 0.000 0.247 136 V C 2.582 178.534 176.094 -0.237 0.000 1.051 136 V CA 2.848 65.061 62.300 -0.144 0.000 1.003 136 V CB -0.872 30.923 31.823 -0.047 0.000 0.635 136 V HN 0.505 nan 8.190 nan 0.000 0.447 137 R N -0.270 120.162 120.500 -0.113 0.000 2.200 137 R HA -0.133 4.207 4.340 0.000 0.000 0.234 137 R C 2.251 178.317 176.300 -0.390 0.000 1.127 137 R CA 1.282 57.349 56.100 -0.054 0.000 0.989 137 R CB -0.482 30.021 30.300 0.338 0.000 0.869 137 R HN 0.610 nan 8.270 nan 0.000 0.459 138 A N 0.604 122.932 122.820 -0.820 0.000 1.843 138 A HA -0.132 4.188 4.320 0.000 0.000 0.213 138 A C 2.279 179.619 177.584 -0.407 0.000 1.202 138 A CA 1.704 53.238 52.037 -0.839 0.000 0.607 138 A CB -0.961 17.595 19.000 -0.741 0.000 0.847 138 A HN 0.422 nan 8.150 nan 0.000 0.445 139 T N -0.664 113.681 114.554 -0.349 0.000 2.635 139 T HA -0.198 4.152 4.350 0.000 0.000 0.267 139 T C 1.672 176.202 174.700 -0.283 0.000 1.040 139 T CA 1.817 63.752 62.100 -0.274 0.000 1.156 139 T CB -0.621 68.113 68.868 -0.224 0.000 0.863 139 T HN 0.129 nan 8.240 nan 0.000 0.430 140 I N 2.545 122.878 120.570 -0.395 0.000 2.286 140 I HA -0.100 4.070 4.170 0.000 0.000 0.248 140 I C 2.124 178.100 176.117 -0.236 0.000 1.115 140 I CA 1.193 62.249 61.300 -0.406 0.000 1.392 140 I CB -0.598 36.879 38.000 -0.872 0.000 1.065 140 I HN 0.198 nan 8.210 nan 0.000 0.418 141 D N 0.078 120.361 120.400 -0.196 0.000 2.348 141 D HA -0.036 4.604 4.640 0.000 0.000 0.216 141 D C 2.217 178.471 176.300 -0.076 0.000 0.970 141 D CA 1.131 55.082 54.000 -0.081 0.000 0.889 141 D CB -0.127 40.661 40.800 -0.021 0.000 0.912 141 D HN 0.433 nan 8.370 nan 0.000 0.524 142 G N 0.462 109.189 108.800 -0.123 0.000 2.411 142 G HA2 -0.080 3.880 3.960 0.000 0.000 0.213 142 G HA3 -0.080 3.880 3.960 0.000 0.000 0.213 142 G C 1.752 176.604 174.900 -0.081 0.000 1.166 142 G CA -0.124 44.912 45.100 -0.107 0.000 0.802 142 G HN 0.212 nan 8.290 nan 0.000 0.533 143 L N 1.197 122.359 121.223 -0.103 0.000 2.079 143 L HA -0.121 4.219 4.340 0.000 0.000 0.210 143 L C 2.903 179.753 176.870 -0.032 0.000 1.081 143 L CA 1.825 56.620 54.840 -0.075 0.000 0.752 143 L CB -0.410 41.596 42.059 -0.088 0.000 0.896 143 L HN 0.456 nan 8.230 nan 0.000 0.433 144 E N -0.410 119.775 120.200 -0.024 0.000 2.204 144 E HA -0.222 4.128 4.350 0.000 0.000 0.194 144 E C 1.738 178.349 176.600 0.017 0.000 0.989 144 E CA 1.223 57.626 56.400 0.005 0.000 0.824 144 E CB -0.465 29.245 29.700 0.015 0.000 0.756 144 E HN 0.354 nan 8.360 nan 0.000 0.477 145 N N -0.254 118.455 118.700 0.014 0.000 2.461 145 N HA 0.049 4.789 4.740 0.000 0.000 0.188 145 N C 0.130 175.680 175.510 0.066 0.000 1.134 145 N CA -0.014 53.055 53.050 0.032 0.000 0.878 145 N CB 0.033 38.532 38.487 0.020 0.000 0.972 145 N HN 0.285 nan 8.380 nan 0.000 0.456 146 M N 0.315 119.969 119.600 0.090 0.000 2.131 146 M HA 0.031 4.511 4.480 0.000 0.000 0.283 146 M C -0.106 176.273 176.300 0.131 0.000 1.225 146 M CA 0.801 56.214 55.300 0.188 0.000 1.153 146 M CB 0.322 33.002 32.600 0.133 0.000 1.380 146 M HN -0.022 nan 8.290 nan 0.000 0.458 147 N N -0.333 118.454 118.700 0.144 0.000 2.310 147 N HA 0.182 4.922 4.740 0.000 0.000 0.292 147 N C -1.350 174.193 175.510 0.055 0.000 1.049 147 N CA -0.431 52.630 53.050 0.017 0.000 0.849 147 N CB 1.929 40.340 38.487 -0.127 0.000 1.532 147 N HN 0.600 nan 8.380 nan 0.000 0.479 148 S N 2.120 117.842 115.700 0.038 0.000 2.553 148 S HA -0.007 4.463 4.470 0.000 0.000 0.293 148 S C -1.319 173.287 174.600 0.010 0.000 1.296 148 S CA -0.509 57.708 58.200 0.029 0.000 1.046 148 S CB 0.447 63.656 63.200 0.016 0.000 0.810 148 S HN 0.370 nan 8.310 nan 0.000 0.505 149 P HA -0.150 nan 4.420 nan 0.000 0.218 149 P C 1.087 178.383 177.300 -0.007 0.000 1.150 149 P CA 1.316 64.420 63.100 0.006 0.000 0.841 149 P CB 0.078 31.786 31.700 0.013 0.000 0.784 150 E N -1.589 118.608 120.200 -0.005 0.000 2.158 150 E HA -0.011 4.339 4.350 0.000 0.000 0.191 150 E C 2.036 178.629 176.600 -0.012 0.000 0.982 150 E CA 0.857 57.253 56.400 -0.007 0.000 0.823 150 E CB -0.567 29.132 29.700 -0.002 0.000 0.766 150 E HN 0.373 nan 8.360 nan 0.000 0.468 151 M N 0.811 120.401 119.600 -0.017 0.000 2.099 151 M HA -0.145 4.335 4.480 0.000 0.000 0.262 151 M C 2.544 178.821 176.300 -0.038 0.000 1.067 151 M CA 1.406 56.691 55.300 -0.025 0.000 1.124 151 M CB -0.402 32.182 32.600 -0.027 0.000 1.353 151 M HN 0.048 nan 8.290 nan 0.000 0.410 152 V N -1.628 118.253 119.914 -0.054 0.000 2.469 152 V HA -0.184 3.936 4.120 0.000 0.000 0.251 152 V C 2.393 178.464 176.094 -0.039 0.000 1.064 152 V CA 1.683 63.945 62.300 -0.063 0.000 1.066 152 V CB -1.996 29.774 31.823 -0.088 0.000 0.667 152 V HN 0.415 nan 8.190 nan 0.000 0.461 153 A N 1.078 123.881 122.820 -0.028 0.000 1.903 153 A HA -0.132 4.188 4.320 0.000 0.000 0.219 153 A C 2.533 180.107 177.584 -0.017 0.000 1.191 153 A CA 3.251 55.276 52.037 -0.019 0.000 0.638 153 A CB -1.244 17.748 19.000 -0.013 0.000 0.823 153 A HN 1.002 nan 8.150 nan 0.000 0.451 154 A N -0.634 122.176 122.820 -0.017 0.000 1.855 154 A HA -0.119 4.202 4.320 0.000 0.000 0.215 154 A C 2.049 179.624 177.584 -0.016 0.000 1.191 154 A CA 1.669 53.697 52.037 -0.014 0.000 0.613 154 A CB -0.519 18.473 19.000 -0.013 0.000 0.829 154 A HN 0.519 nan 8.150 nan 0.000 0.442 155 K N -0.515 119.872 120.400 -0.022 0.000 2.189 155 K HA -0.241 4.079 4.320 0.000 0.000 0.207 155 K C 1.461 178.049 176.600 -0.020 0.000 1.046 155 K CA 1.953 58.226 56.287 -0.024 0.000 0.928 155 K CB -0.182 32.297 32.500 -0.036 0.000 0.720 155 K HN 0.667 nan 8.250 nan 0.000 0.458 156 R N -0.928 119.560 120.500 -0.020 0.000 2.652 156 R HA 0.237 4.577 4.340 0.000 0.000 0.372 156 R C 0.436 176.729 176.300 -0.012 0.000 1.104 156 R CA 0.138 56.229 56.100 -0.016 0.000 1.072 156 R CB 0.909 31.198 30.300 -0.018 0.000 1.367 156 R HN 0.119 nan 8.270 nan 0.000 0.577 157 G N -0.442 108.351 108.800 -0.011 0.000 2.528 157 G HA2 0.206 4.166 3.960 0.000 0.000 0.078 157 G HA3 0.206 4.166 3.960 0.000 0.000 0.078 157 G C -1.558 173.337 174.900 -0.008 0.000 1.008 157 G CA -0.148 44.947 45.100 -0.008 0.000 1.309 157 G HN 0.229 nan 8.290 nan 0.000 0.564 158 K N 0.000 120.396 120.400 -0.007 0.000 2.780 158 K HA 0.000 4.320 4.320 0.000 0.000 0.191 158 K CA 0.000 56.284 56.287 -0.006 0.000 0.838 158 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 158 K HN 0.000 nan 8.250 nan 0.000 0.543