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 2e5l_1_I DATA FIRST_RESID 2 DATA SEQUENCE EQYYGTGRRK EAVARVFLRP GNGKVTVNGQ DFNEYFQGLV RAVAALEPLR DATA SEQUENCE AVDALGRFDA YITVRGGGKS GQIDAIKLGI ARALVQYNPD YRAKLKPLGF DATA SEQUENCE LTRDARVVER KKYGKHKARR APQYSKR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.454 176.600 -0.243 0.000 1.382 2 E CA 0.000 56.294 56.400 -0.177 0.000 0.976 2 E CB 0.000 29.608 29.700 -0.154 0.000 0.812 3 Q N -0.310 119.231 119.800 -0.432 0.000 2.520 3 Q HA 0.303 4.643 4.340 0.000 0.000 0.237 3 Q C -2.096 173.667 176.000 -0.395 0.000 0.875 3 Q CA -0.104 55.505 55.803 -0.323 0.000 1.028 3 Q CB 1.048 29.658 28.738 -0.212 0.000 1.534 3 Q HN 0.143 nan 8.270 nan 0.000 0.471 4 Y N 3.372 123.776 120.300 0.173 0.000 2.526 4 Y HA 0.319 4.869 4.550 -0.000 0.000 0.328 4 Y C -0.775 175.320 175.900 0.324 0.000 0.995 4 Y CA -0.792 57.427 58.100 0.199 0.000 1.304 4 Y CB 1.245 39.762 38.460 0.095 0.000 1.096 4 Y HN 0.601 nan 8.280 nan 0.000 0.499 5 Y N 1.050 121.561 120.300 0.351 0.000 2.354 5 Y HA 0.620 5.170 4.550 -0.000 0.000 0.322 5 Y C 0.811 176.795 175.900 0.139 0.000 1.253 5 Y CA -0.074 58.193 58.100 0.279 0.000 1.272 5 Y CB 1.603 40.237 38.460 0.289 0.000 1.255 5 Y HN 0.678 nan 8.280 nan 0.000 0.500 6 G N 0.190 108.563 108.800 -0.712 0.000 2.414 6 G HA2 0.147 4.107 3.960 0.000 0.000 0.198 6 G HA3 0.147 4.107 3.960 0.000 0.000 0.198 6 G C -0.302 174.134 174.900 -0.775 0.000 1.399 6 G CA 0.376 45.124 45.100 -0.588 0.000 0.618 6 G HN 0.699 nan 8.290 nan 0.000 1.054 7 T N -0.377 113.584 114.554 -0.987 0.000 0.609 7 T HA 0.185 4.535 4.350 0.000 0.000 0.766 7 T C 0.004 174.573 174.700 -0.218 0.000 0.991 7 T CA 0.608 62.421 62.100 -0.478 0.000 4.041 7 T CB -1.140 67.520 68.868 -0.346 0.000 2.283 7 T HN 1.382 nan 8.240 nan 0.000 0.395 8 G N 3.446 112.175 108.800 -0.118 0.000 2.805 8 G HA2 0.617 4.577 3.960 0.000 0.000 0.283 8 G HA3 0.617 4.577 3.960 0.000 0.000 0.283 8 G C -0.623 174.257 174.900 -0.033 0.000 1.508 8 G CA -0.867 44.189 45.100 -0.073 0.000 1.042 8 G HN 0.666 nan 8.290 nan 0.000 0.543 9 R N 1.062 121.549 120.500 -0.022 0.000 2.514 9 R HA 0.803 5.144 4.340 0.000 0.000 0.301 9 R C -0.546 175.755 176.300 0.002 0.000 0.962 9 R CA -1.033 55.064 56.100 -0.005 0.000 0.882 9 R CB 2.474 32.773 30.300 -0.001 0.000 1.143 9 R HN 0.527 nan 8.270 nan 0.000 0.452 10 R N 1.283 121.789 120.500 0.009 0.000 2.563 10 R HA 0.089 4.429 4.340 0.000 0.000 0.262 10 R C -1.381 174.930 176.300 0.018 0.000 1.128 10 R CA -0.753 55.355 56.100 0.014 0.000 0.969 10 R CB 0.797 31.108 30.300 0.018 0.000 1.251 10 R HN 0.578 nan 8.270 nan 0.000 0.442 11 K N 3.387 123.797 120.400 0.017 0.000 3.777 11 K HA -0.278 4.042 4.320 0.000 0.000 0.276 11 K C -0.957 175.654 176.600 0.017 0.000 0.877 11 K CA 1.661 57.958 56.287 0.017 0.000 0.724 11 K CB -0.847 31.665 32.500 0.019 0.000 1.589 11 K HN 0.916 nan 8.250 nan 0.000 0.444 12 E N -1.859 118.350 120.200 0.015 0.000 2.273 12 E HA -0.249 4.101 4.350 0.000 0.000 0.177 12 E C -1.155 175.455 176.600 0.017 0.000 1.511 12 E CA 0.740 57.149 56.400 0.015 0.000 0.675 12 E CB -0.922 28.786 29.700 0.014 0.000 1.094 12 E HN 0.608 nan 8.360 nan 0.000 0.348 13 A N 0.951 123.781 122.820 0.017 0.000 2.573 13 A HA 0.566 4.886 4.320 0.000 0.000 0.299 13 A C -1.018 176.575 177.584 0.014 0.000 1.060 13 A CA -0.340 51.708 52.037 0.018 0.000 0.736 13 A CB 1.649 20.665 19.000 0.027 0.000 1.280 13 A HN 0.237 nan 8.150 nan 0.000 0.401 14 V N 0.502 120.421 119.914 0.009 0.000 2.715 14 V HA 0.906 5.026 4.120 0.000 0.000 0.310 14 V C 0.357 176.446 176.094 -0.008 0.000 1.054 14 V CA -0.091 62.210 62.300 0.003 0.000 0.928 14 V CB 1.899 33.726 31.823 0.007 0.000 1.007 14 V HN 1.833 nan 8.190 nan 0.000 0.437 15 A N 3.535 126.345 122.820 -0.018 0.000 2.357 15 A HA 0.659 4.979 4.320 0.000 0.000 0.295 15 A C -0.334 177.208 177.584 -0.069 0.000 1.121 15 A CA -0.707 51.305 52.037 -0.041 0.000 0.742 15 A CB 0.889 19.876 19.000 -0.022 0.000 1.181 15 A HN 0.772 nan 8.150 nan 0.000 0.454 16 R N 1.723 122.143 120.500 -0.134 0.000 2.288 16 R HA 0.378 4.718 4.340 0.000 0.000 0.330 16 R C -0.799 175.260 176.300 -0.401 0.000 1.069 16 R CA -0.039 55.911 56.100 -0.250 0.000 0.941 16 R CB 0.731 30.779 30.300 -0.419 0.000 0.998 16 R HN 0.488 nan 8.270 nan 0.000 0.452 17 V N 5.956 125.707 119.914 -0.271 0.000 2.383 17 V HA 0.351 4.471 4.120 0.000 0.000 0.275 17 V C -0.244 175.794 176.094 -0.094 0.000 1.036 17 V CA -0.219 61.971 62.300 -0.184 0.000 0.889 17 V CB 0.831 32.587 31.823 -0.111 0.000 0.985 17 V HN 0.611 nan 8.190 nan 0.000 0.459 18 F N 5.225 125.265 119.950 0.150 0.000 2.553 18 F HA 0.523 5.050 4.527 0.000 0.000 0.335 18 F C -0.258 175.632 175.800 0.150 0.000 1.148 18 F CA -0.715 57.396 58.000 0.185 0.000 0.963 18 F CB 1.709 40.848 39.000 0.231 0.000 1.217 18 F HN 0.230 nan 8.300 nan 0.000 0.441 19 L N 5.457 126.892 121.223 0.353 0.000 2.301 19 L HA 0.508 4.848 4.340 0.000 0.000 0.278 19 L C -0.308 176.748 176.870 0.310 0.000 1.022 19 L CA -0.437 54.541 54.840 0.229 0.000 0.854 19 L CB 1.069 43.111 42.059 -0.029 0.000 1.226 19 L HN 0.587 nan 8.230 nan 0.000 0.429 20 R N 3.581 124.247 120.500 0.277 0.000 2.474 20 R HA 0.460 4.800 4.340 0.000 0.000 0.295 20 R C -2.518 173.956 176.300 0.289 0.000 0.980 20 R CA -1.948 54.287 56.100 0.224 0.000 0.934 20 R CB 1.236 31.593 30.300 0.095 0.000 1.101 20 R HN 0.209 nan 8.270 nan 0.000 0.469 21 P HA 0.125 nan 4.420 nan 0.000 0.271 21 P C -0.410 176.873 177.300 -0.028 0.000 1.226 21 P CA 0.160 63.280 63.100 0.034 0.000 0.765 21 P CB 1.196 32.894 31.700 -0.003 0.000 0.835 22 G N 2.525 111.272 108.800 -0.089 0.000 2.694 22 G HA2 0.042 4.002 3.960 0.000 0.000 0.246 22 G HA3 0.042 4.002 3.960 0.000 0.000 0.246 22 G C 0.359 175.211 174.900 -0.080 0.000 1.205 22 G CA -0.229 44.837 45.100 -0.057 0.000 0.891 22 G HN 0.378 nan 8.290 nan 0.000 0.515 23 N N 0.107 118.780 118.700 -0.044 0.000 2.250 23 N HA 0.177 4.917 4.740 0.000 0.000 0.181 23 N C 0.922 176.408 175.510 -0.040 0.000 1.017 23 N CA 1.778 54.803 53.050 -0.042 0.000 0.866 23 N CB 0.242 38.715 38.487 -0.023 0.000 0.985 23 N HN 1.691 nan 8.380 nan 0.000 0.429 24 G N 1.517 110.304 108.800 -0.022 0.000 2.607 24 G HA2 -0.079 3.881 3.960 0.000 0.000 0.613 24 G HA3 -0.079 3.881 3.960 0.000 0.000 0.613 24 G C -1.031 173.859 174.900 -0.017 0.000 1.099 24 G CA -0.088 45.002 45.100 -0.017 0.000 1.280 24 G HN 0.576 nan 8.290 nan 0.000 0.573 25 K N -0.530 119.867 120.400 -0.006 0.000 2.556 25 K HA 0.813 5.133 4.320 0.000 0.000 0.274 25 K C -1.181 175.410 176.600 -0.015 0.000 0.966 25 K CA -1.194 55.087 56.287 -0.010 0.000 0.865 25 K CB 2.489 35.004 32.500 0.024 0.000 1.444 25 K HN 0.481 nan 8.250 nan 0.000 0.433 26 V N 1.612 121.501 119.914 -0.042 0.000 2.378 26 V HA 0.368 4.488 4.120 0.000 0.000 0.288 26 V C -0.859 175.326 176.094 0.152 0.000 1.016 26 V CA -0.599 61.684 62.300 -0.027 0.000 0.840 26 V CB 1.512 33.110 31.823 -0.375 0.000 0.994 26 V HN 0.887 nan 8.190 nan 0.000 0.431 27 T N 4.381 119.041 114.554 0.176 0.000 2.772 27 T HA 0.572 4.922 4.350 0.000 0.000 0.288 27 T C -0.328 174.458 174.700 0.145 0.000 0.994 27 T CA -0.427 61.794 62.100 0.201 0.000 0.951 27 T CB 1.504 70.525 68.868 0.256 0.000 0.933 27 T HN 0.314 nan 8.240 nan 0.000 0.447 28 V N 4.357 124.324 119.914 0.090 0.000 2.409 28 V HA 0.404 4.524 4.120 0.000 0.000 0.291 28 V C 0.575 176.558 176.094 -0.186 0.000 1.020 28 V CA -0.871 61.383 62.300 -0.076 0.000 0.848 28 V CB 1.125 32.896 31.823 -0.087 0.000 0.990 28 V HN 1.015 nan 8.190 nan 0.000 0.430 29 N N 4.351 122.938 118.700 -0.188 0.000 2.705 29 N HA -0.213 4.527 4.740 0.000 0.000 0.255 29 N C 1.203 176.692 175.510 -0.035 0.000 1.008 29 N CA 1.686 54.655 53.050 -0.135 0.000 0.742 29 N CB -0.951 37.392 38.487 -0.241 0.000 0.906 29 N HN 1.493 nan 8.380 nan 0.000 0.541 30 G N -1.203 107.645 108.800 0.080 0.000 2.205 30 G HA2 -0.373 3.587 3.960 0.000 0.000 0.269 30 G HA3 -0.373 3.587 3.960 0.000 0.000 0.269 30 G C 0.025 174.965 174.900 0.065 0.000 0.977 30 G CA 1.052 46.215 45.100 0.103 0.000 0.652 30 G HN 0.672 nan 8.290 nan 0.000 0.539 31 Q N 0.300 120.114 119.800 0.023 0.000 2.222 31 Q HA 0.345 4.685 4.340 0.000 0.000 0.252 31 Q C -0.441 175.618 176.000 0.098 0.000 0.926 31 Q CA -0.843 54.985 55.803 0.041 0.000 0.899 31 Q CB 1.203 29.949 28.738 0.013 0.000 1.250 31 Q HN 0.299 nan 8.270 nan 0.000 0.441 32 D N 1.388 121.861 120.400 0.121 0.000 2.487 32 D HA -0.097 4.543 4.640 0.000 0.000 0.243 32 D C 0.486 176.935 176.300 0.248 0.000 1.154 32 D CA 0.333 54.436 54.000 0.172 0.000 0.876 32 D CB 0.531 41.413 40.800 0.137 0.000 1.161 32 D HN 0.483 nan 8.370 nan 0.000 0.478 33 F N 5.114 125.150 119.950 0.143 0.000 2.063 33 F HA -0.322 4.205 4.527 0.000 0.000 0.298 33 F C 1.733 177.715 175.800 0.302 0.000 1.109 33 F CA 1.810 59.952 58.000 0.237 0.000 1.212 33 F CB -0.171 38.947 39.000 0.196 0.000 0.973 33 F HN 0.420 nan 8.300 nan 0.000 0.480 34 N N 0.174 119.082 118.700 0.347 0.000 2.309 34 N HA -0.158 4.582 4.740 0.000 0.000 0.182 34 N C 1.698 177.272 175.510 0.106 0.000 1.018 34 N CA 1.301 54.465 53.050 0.191 0.000 0.876 34 N CB -0.510 38.100 38.487 0.205 0.000 0.972 34 N HN 0.409 nan 8.380 nan 0.000 0.434 35 E N -0.605 119.665 120.200 0.117 0.000 2.208 35 E HA -0.097 4.253 4.350 0.000 0.000 0.193 35 E C 1.484 178.111 176.600 0.044 0.000 0.988 35 E CA 0.576 57.020 56.400 0.073 0.000 0.828 35 E CB -0.102 29.648 29.700 0.082 0.000 0.763 35 E HN 0.402 nan 8.360 nan 0.000 0.478 36 Y N -0.521 119.703 120.300 -0.126 0.000 2.153 36 Y HA 0.067 4.617 4.550 0.000 0.000 0.289 36 Y C 0.467 176.149 175.900 -0.363 0.000 1.119 36 Y CA 1.044 58.963 58.100 -0.302 0.000 1.116 36 Y CB -0.053 38.111 38.460 -0.493 0.000 1.004 36 Y HN -0.064 nan 8.280 nan 0.000 0.501 37 F N 1.992 121.814 119.950 -0.213 0.000 2.669 37 F HA 0.180 4.707 4.527 0.000 0.000 0.353 37 F C 0.504 176.184 175.800 -0.199 0.000 1.192 37 F CA -0.306 57.520 58.000 -0.291 0.000 1.317 37 F CB -0.314 38.443 39.000 -0.404 0.000 1.652 37 F HN -0.007 nan 8.300 nan 0.000 0.608 38 Q N 1.038 120.811 119.800 -0.046 0.000 2.296 38 Q HA 0.382 4.722 4.340 0.000 0.000 0.257 38 Q C 0.966 176.951 176.000 -0.026 0.000 0.942 38 Q CA 0.515 56.304 55.803 -0.022 0.000 0.939 38 Q CB 1.435 30.153 28.738 -0.034 0.000 1.198 38 Q HN 0.798 nan 8.270 nan 0.000 0.429 39 G N 3.632 112.428 108.800 -0.005 0.000 2.213 39 G HA2 -0.229 3.731 3.960 0.000 0.000 0.236 39 G HA3 -0.229 3.731 3.960 0.000 0.000 0.236 39 G C 0.089 174.987 174.900 -0.003 0.000 0.991 39 G CA -0.019 45.075 45.100 -0.008 0.000 0.629 39 G HN 0.529 nan 8.290 nan 0.000 0.517 40 L N 2.394 123.621 121.223 0.007 0.000 2.433 40 L HA 0.215 4.555 4.340 0.000 0.000 0.284 40 L C 2.231 179.097 176.870 -0.008 0.000 1.120 40 L CA -0.524 54.321 54.840 0.009 0.000 0.879 40 L CB 0.985 43.071 42.059 0.045 0.000 1.232 40 L HN 0.042 nan 8.230 nan 0.000 0.454 41 V N 3.341 123.250 119.914 -0.007 0.000 2.252 41 V HA -0.292 3.828 4.120 0.000 0.000 0.249 41 V C 2.145 178.231 176.094 -0.014 0.000 1.056 41 V CA 1.934 64.230 62.300 -0.007 0.000 1.022 41 V CB -0.578 31.243 31.823 -0.004 0.000 0.641 41 V HN 0.773 nan 8.190 nan 0.000 0.445 42 R N -0.524 119.962 120.500 -0.023 0.000 2.320 42 R HA 0.257 4.597 4.340 0.000 0.000 0.211 42 R C 2.184 178.443 176.300 -0.068 0.000 0.931 42 R CA 0.518 56.599 56.100 -0.031 0.000 1.071 42 R CB -0.297 29.991 30.300 -0.020 0.000 1.025 42 R HN 0.549 nan 8.270 nan 0.000 0.495 43 A N 0.713 123.473 122.820 -0.100 0.000 1.903 43 A HA -0.201 4.119 4.320 0.000 0.000 0.219 43 A C 2.087 179.589 177.584 -0.137 0.000 1.191 43 A CA 1.932 53.831 52.037 -0.230 0.000 0.638 43 A CB -0.675 18.192 19.000 -0.223 0.000 0.823 43 A HN 0.168 nan 8.150 nan 0.000 0.451 44 V N -0.065 119.829 119.914 -0.032 0.000 2.764 44 V HA -0.311 3.809 4.120 0.000 0.000 0.261 44 V C 2.836 178.919 176.094 -0.019 0.000 1.108 44 V CA 1.769 64.077 62.300 0.014 0.000 1.129 44 V CB -1.770 30.061 31.823 0.014 0.000 0.701 44 V HN 0.661 nan 8.190 nan 0.000 0.495 45 A N 0.473 123.268 122.820 -0.043 0.000 1.948 45 A HA -0.177 4.143 4.320 0.000 0.000 0.220 45 A C 2.519 180.056 177.584 -0.079 0.000 1.177 45 A CA 2.196 54.205 52.037 -0.046 0.000 0.636 45 A CB -0.797 18.180 19.000 -0.038 0.000 0.815 45 A HN 0.670 nan 8.150 nan 0.000 0.449 46 A N 0.058 122.832 122.820 -0.077 0.000 1.903 46 A HA -0.160 4.160 4.320 0.000 0.000 0.219 46 A C 1.972 179.472 177.584 -0.139 0.000 1.191 46 A CA 1.755 53.742 52.037 -0.084 0.000 0.638 46 A CB -0.729 18.280 19.000 0.014 0.000 0.823 46 A HN 0.576 nan 8.150 nan 0.000 0.451 47 L N -0.866 120.281 121.223 -0.126 0.000 2.610 47 L HA -0.004 4.336 4.340 0.000 0.000 0.232 47 L C 2.108 178.882 176.870 -0.159 0.000 1.149 47 L CA 0.715 55.464 54.840 -0.152 0.000 0.872 47 L CB -0.468 41.510 42.059 -0.136 0.000 0.992 47 L HN 0.382 nan 8.230 nan 0.000 0.447 48 E N 1.754 121.848 120.200 -0.178 0.000 2.085 48 E HA -0.177 4.173 4.350 0.000 0.000 0.194 48 E C -0.458 175.970 176.600 -0.287 0.000 0.994 48 E CA 1.591 57.886 56.400 -0.175 0.000 0.801 48 E CB -0.817 28.812 29.700 -0.119 0.000 0.743 48 E HN 0.319 nan 8.360 nan 0.000 0.453 49 P HA -0.134 nan 4.420 nan 0.000 0.222 49 P C 1.173 178.316 177.300 -0.261 0.000 1.147 49 P CA 1.107 63.875 63.100 -0.553 0.000 0.790 49 P CB 0.092 31.409 31.700 -0.639 0.000 0.780 50 L N -0.323 120.778 121.223 -0.203 0.000 2.071 50 L HA 0.065 4.405 4.340 0.000 0.000 0.201 50 L C 2.772 179.590 176.870 -0.087 0.000 1.076 50 L CA 0.984 55.748 54.840 -0.127 0.000 0.755 50 L CB -0.872 41.132 42.059 -0.091 0.000 0.915 50 L HN -0.228 nan 8.230 nan 0.000 0.445 51 R N 0.456 120.911 120.500 -0.074 0.000 2.397 51 R HA -0.096 4.244 4.340 0.000 0.000 0.213 51 R C 2.019 178.307 176.300 -0.019 0.000 1.102 51 R CA 0.705 56.782 56.100 -0.038 0.000 1.040 51 R CB -0.337 29.945 30.300 -0.030 0.000 0.844 51 R HN 0.387 nan 8.270 nan 0.000 0.478 52 A N 0.697 123.499 122.820 -0.030 0.000 1.935 52 A HA -0.043 4.277 4.320 0.000 0.000 0.214 52 A C 1.713 179.285 177.584 -0.020 0.000 1.178 52 A CA 0.933 52.980 52.037 0.016 0.000 0.640 52 A CB 0.284 19.320 19.000 0.060 0.000 0.825 52 A HN 0.197 nan 8.150 nan 0.000 0.447 53 V N -3.951 115.917 119.914 -0.077 0.000 2.982 53 V HA 0.285 4.405 4.120 0.000 0.000 0.368 53 V C -0.191 175.881 176.094 -0.038 0.000 1.350 53 V CA 0.077 62.319 62.300 -0.096 0.000 1.251 53 V CB -0.617 31.030 31.823 -0.293 0.000 1.284 53 V HN 0.439 nan 8.190 nan 0.000 0.533 54 D N 1.021 121.412 120.400 -0.015 0.000 3.059 54 D HA -0.275 4.365 4.640 0.000 0.000 0.222 54 D C 1.182 177.486 176.300 0.007 0.000 1.185 54 D CA 1.408 55.409 54.000 0.001 0.000 0.904 54 D CB -0.686 40.123 40.800 0.015 0.000 1.122 54 D HN 0.870 nan 8.370 nan 0.000 0.410 55 A N 0.268 123.092 122.820 0.007 0.000 2.310 55 A HA 0.145 4.465 4.320 0.000 0.000 0.230 55 A C 0.905 178.517 177.584 0.045 0.000 1.294 55 A CA -0.213 51.855 52.037 0.052 0.000 0.898 55 A CB 0.068 19.137 19.000 0.115 0.000 0.917 55 A HN 0.303 nan 8.150 nan 0.000 0.491 56 L N 0.907 122.132 121.223 0.004 0.000 2.410 56 L HA 0.407 4.747 4.340 0.000 0.000 0.273 56 L C 0.766 177.622 176.870 -0.023 0.000 1.144 56 L CA 1.705 56.540 54.840 -0.009 0.000 0.863 56 L CB -0.438 41.609 42.059 -0.021 0.000 1.140 56 L HN 0.774 nan 8.230 nan 0.000 0.463 57 G N 5.519 114.305 108.800 -0.024 0.000 2.438 57 G HA2 -0.245 3.715 3.960 0.000 0.000 0.272 57 G HA3 -0.245 3.715 3.960 0.000 0.000 0.272 57 G C 0.520 175.344 174.900 -0.126 0.000 0.991 57 G CA 0.477 45.544 45.100 -0.056 0.000 1.348 57 G HN 0.805 nan 8.290 nan 0.000 0.483 58 R N -0.419 119.946 120.500 -0.226 0.000 2.709 58 R HA 0.212 4.552 4.340 0.000 0.000 0.200 58 R C -0.003 175.835 176.300 -0.769 0.000 0.974 58 R CA 0.751 56.534 56.100 -0.529 0.000 1.416 58 R CB 0.321 30.191 30.300 -0.716 0.000 1.709 58 R HN 0.453 nan 8.270 nan 0.000 0.546 59 F N 0.214 120.130 119.950 -0.057 0.000 2.594 59 F HA 0.471 4.998 4.527 -0.000 0.000 0.335 59 F C 0.306 176.094 175.800 -0.021 0.000 1.058 59 F CA -0.881 57.096 58.000 -0.038 0.000 0.981 59 F CB 1.219 40.193 39.000 -0.043 0.000 1.289 59 F HN -0.243 nan 8.300 nan 0.000 0.490 60 D N -0.508 120.023 120.400 0.220 0.000 2.494 60 D HA 0.745 5.385 4.640 0.000 0.000 0.259 60 D C -1.263 175.130 176.300 0.156 0.000 1.109 60 D CA -0.490 53.591 54.000 0.135 0.000 1.040 60 D CB 1.756 42.624 40.800 0.114 0.000 1.175 60 D HN 0.628 nan 8.370 nan 0.000 0.584 61 A N 1.420 124.321 122.820 0.134 0.000 2.815 61 A HA 0.233 4.553 4.320 0.000 0.000 0.318 61 A C -1.630 176.087 177.584 0.221 0.000 1.186 61 A CA -0.495 51.627 52.037 0.141 0.000 0.754 61 A CB -0.095 18.922 19.000 0.029 0.000 1.151 61 A HN 0.475 nan 8.150 nan 0.000 0.452 62 Y N 3.899 124.304 120.300 0.176 0.000 2.650 62 Y HA 0.590 5.140 4.550 0.000 0.000 0.343 62 Y C -0.583 175.471 175.900 0.256 0.000 1.078 62 Y CA -1.059 57.166 58.100 0.209 0.000 1.356 62 Y CB -0.141 38.456 38.460 0.227 0.000 1.204 62 Y HN 0.499 nan 8.280 nan 0.000 0.508 63 I N 5.194 125.649 120.570 -0.192 0.000 2.474 63 I HA 0.362 4.532 4.170 0.000 0.000 0.294 63 I C 0.011 175.929 176.117 -0.331 0.000 1.005 63 I CA -0.603 60.548 61.300 -0.249 0.000 1.113 63 I CB 2.159 40.120 38.000 -0.066 0.000 1.289 63 I HN 0.376 nan 8.210 nan 0.000 0.436 64 T N 4.552 118.907 114.554 -0.331 0.000 2.937 64 T HA 0.711 5.061 4.350 0.000 0.000 0.283 64 T C -0.754 173.851 174.700 -0.158 0.000 1.012 64 T CA -0.703 61.246 62.100 -0.252 0.000 0.997 64 T CB 2.543 71.280 68.868 -0.219 0.000 1.136 64 T HN 0.412 nan 8.240 nan 0.000 0.551 65 V N 0.440 120.281 119.914 -0.121 0.000 3.036 65 V HA 0.726 4.846 4.120 0.000 0.000 0.280 65 V C -2.024 174.042 176.094 -0.047 0.000 1.497 65 V CA -0.800 61.460 62.300 -0.066 0.000 0.982 65 V CB 2.154 33.956 31.823 -0.035 0.000 1.171 65 V HN 0.949 nan 8.190 nan 0.000 0.444 66 R N 3.905 124.393 120.500 -0.020 0.000 2.584 66 R HA 0.698 5.038 4.340 0.000 0.000 0.276 66 R C -0.146 176.158 176.300 0.006 0.000 1.046 66 R CA 0.529 56.624 56.100 -0.008 0.000 0.906 66 R CB 1.896 32.189 30.300 -0.011 0.000 1.215 66 R HN 2.512 nan 8.270 nan 0.000 0.449 67 G N 1.311 110.118 108.800 0.012 0.000 2.814 67 G HA2 0.264 4.224 3.960 0.000 0.000 0.677 67 G HA3 0.264 4.224 3.960 0.000 0.000 0.677 67 G C 0.336 175.251 174.900 0.024 0.000 1.429 67 G CA -0.354 44.755 45.100 0.016 0.000 0.868 67 G HN 1.628 nan 8.290 nan 0.000 0.553 68 G N -0.869 107.944 108.800 0.022 0.000 2.498 68 G HA2 0.537 4.497 3.960 0.000 0.000 0.245 68 G HA3 0.537 4.497 3.960 0.000 0.000 0.245 68 G C 1.004 175.922 174.900 0.029 0.000 1.204 68 G CA 0.992 46.109 45.100 0.027 0.000 0.933 68 G HN 2.905 nan 8.290 nan 0.000 0.574 69 G N -1.425 107.398 108.800 0.038 0.000 2.667 69 G HA2 0.634 4.594 3.960 0.000 0.000 0.298 69 G HA3 0.634 4.594 3.960 0.000 0.000 0.298 69 G C 0.396 175.332 174.900 0.059 0.000 1.377 69 G CA 0.559 45.680 45.100 0.035 0.000 0.964 69 G HN 0.710 nan 8.290 nan 0.000 0.493 70 K N 0.059 120.486 120.400 0.046 0.000 2.127 70 K HA -0.127 4.193 4.320 0.000 0.000 0.208 70 K C 1.699 178.390 176.600 0.153 0.000 1.047 70 K CA 1.832 58.169 56.287 0.084 0.000 0.927 70 K CB -0.034 32.441 32.500 -0.041 0.000 0.716 70 K HN 0.432 nan 8.250 nan 0.000 0.450 71 S N -0.703 115.046 115.700 0.081 0.000 2.667 71 S HA 0.229 4.699 4.470 0.000 0.000 0.251 71 S C 0.680 175.311 174.600 0.052 0.000 1.075 71 S CA -0.023 58.214 58.200 0.063 0.000 1.130 71 S CB 1.062 64.281 63.200 0.032 0.000 0.795 71 S HN 0.443 nan 8.310 nan 0.000 0.462 72 G N 0.541 109.384 108.800 0.072 0.000 3.842 72 G HA2 0.048 4.008 3.960 0.000 0.000 0.153 72 G HA3 0.048 4.008 3.960 0.000 0.000 0.153 72 G C 0.817 175.764 174.900 0.078 0.000 1.165 72 G CA -0.266 44.868 45.100 0.057 0.000 0.819 72 G HN 0.368 nan 8.290 nan 0.000 0.717 73 Q N 0.216 120.094 119.800 0.130 0.000 2.172 73 Q HA 0.082 4.422 4.340 0.000 0.000 0.200 73 Q C 2.343 178.445 176.000 0.170 0.000 0.964 73 Q CA 0.846 56.756 55.803 0.178 0.000 0.855 73 Q CB -0.093 28.817 28.738 0.287 0.000 0.918 73 Q HN 0.617 nan 8.270 nan 0.000 0.444 74 I N 0.924 121.565 120.570 0.117 0.000 2.032 74 I HA -0.337 3.833 4.170 0.000 0.000 0.231 74 I C 1.544 177.660 176.117 -0.002 0.000 1.035 74 I CA 1.750 63.037 61.300 -0.023 0.000 1.312 74 I CB -0.628 37.327 38.000 -0.074 0.000 1.041 74 I HN 0.103 nan 8.210 nan 0.000 0.390 75 D N 0.886 121.289 120.400 0.006 0.000 2.220 75 D HA -0.231 4.409 4.640 0.000 0.000 0.198 75 D C 2.110 178.416 176.300 0.011 0.000 1.001 75 D CA 1.667 55.673 54.000 0.011 0.000 0.875 75 D CB -0.157 40.658 40.800 0.025 0.000 0.921 75 D HN 0.470 nan 8.370 nan 0.000 0.454 76 A N 0.165 123.000 122.820 0.026 0.000 1.877 76 A HA -0.177 4.143 4.320 0.000 0.000 0.216 76 A C 2.196 179.784 177.584 0.008 0.000 1.186 76 A CA 1.123 53.174 52.037 0.024 0.000 0.620 76 A CB -0.666 18.361 19.000 0.046 0.000 0.822 76 A HN 0.212 nan 8.150 nan 0.000 0.443 77 I N -0.695 119.889 120.570 0.024 0.000 2.163 77 I HA -0.241 3.929 4.170 0.000 0.000 0.240 77 I C 2.568 178.659 176.117 -0.042 0.000 1.081 77 I CA 1.550 62.856 61.300 0.010 0.000 1.353 77 I CB -0.336 37.704 38.000 0.067 0.000 1.054 77 I HN 0.297 nan 8.210 nan 0.000 0.407 78 K N 1.256 121.621 120.400 -0.058 0.000 2.049 78 K HA -0.272 4.048 4.320 0.000 0.000 0.219 78 K C 2.203 178.727 176.600 -0.127 0.000 1.056 78 K CA 1.973 58.186 56.287 -0.124 0.000 0.946 78 K CB -0.656 31.775 32.500 -0.115 0.000 0.723 78 K HN 0.232 nan 8.250 nan 0.000 0.453 79 L N 0.778 121.963 121.223 -0.064 0.000 1.989 79 L HA -0.141 4.199 4.340 0.000 0.000 0.211 79 L C 2.388 179.213 176.870 -0.074 0.000 1.071 79 L CA 2.434 57.248 54.840 -0.043 0.000 0.749 79 L CB -1.776 40.275 42.059 -0.014 0.000 0.890 79 L HN 0.431 nan 8.230 nan 0.000 0.431 80 G N 0.602 109.354 108.800 -0.080 0.000 2.586 80 G HA2 -0.345 3.615 3.960 0.000 0.000 0.218 80 G HA3 -0.345 3.615 3.960 0.000 0.000 0.218 80 G C 1.689 176.517 174.900 -0.121 0.000 1.216 80 G CA 1.382 46.416 45.100 -0.110 0.000 0.786 80 G HN 0.486 nan 8.290 nan 0.000 0.583 81 I N 1.603 122.103 120.570 -0.117 0.000 2.185 81 I HA -0.317 3.853 4.170 0.000 0.000 0.246 81 I C 3.317 179.345 176.117 -0.148 0.000 1.088 81 I CA 1.188 62.407 61.300 -0.135 0.000 1.347 81 I CB -0.380 37.525 38.000 -0.158 0.000 1.041 81 I HN 0.300 nan 8.210 nan 0.000 0.415 82 A N 0.962 123.698 122.820 -0.141 0.000 1.851 82 A HA -0.248 4.072 4.320 0.000 0.000 0.216 82 A C 2.392 179.931 177.584 -0.076 0.000 1.195 82 A CA 1.834 53.808 52.037 -0.105 0.000 0.622 82 A CB -0.731 18.237 19.000 -0.053 0.000 0.831 82 A HN 0.329 nan 8.150 nan 0.000 0.444 83 R N -0.668 119.783 120.500 -0.081 0.000 2.139 83 R HA -0.141 4.199 4.340 0.000 0.000 0.243 83 R C 2.356 178.605 176.300 -0.085 0.000 1.145 83 R CA 1.194 57.244 56.100 -0.083 0.000 0.976 83 R CB -0.451 29.779 30.300 -0.117 0.000 0.866 83 R HN 0.560 nan 8.270 nan 0.000 0.449 84 A N 0.873 123.633 122.820 -0.099 0.000 1.929 84 A HA -0.101 4.219 4.320 0.000 0.000 0.216 84 A C 1.997 179.529 177.584 -0.087 0.000 1.176 84 A CA 0.668 52.671 52.037 -0.057 0.000 0.628 84 A CB -0.312 18.677 19.000 -0.019 0.000 0.816 84 A HN 0.169 nan 8.150 nan 0.000 0.444 85 L N 0.069 121.222 121.223 -0.117 0.000 2.189 85 L HA -0.145 4.195 4.340 0.000 0.000 0.214 85 L C 2.341 179.253 176.870 0.069 0.000 1.097 85 L CA 1.491 56.277 54.840 -0.090 0.000 0.764 85 L CB -0.417 41.571 42.059 -0.118 0.000 0.900 85 L HN 0.202 nan 8.230 nan 0.000 0.436 86 V N -1.304 118.633 119.914 0.037 0.000 2.453 86 V HA -0.247 3.873 4.120 0.000 0.000 0.247 86 V C 2.549 178.643 176.094 0.000 0.000 1.048 86 V CA 1.161 63.492 62.300 0.052 0.000 1.049 86 V CB -0.555 31.284 31.823 0.027 0.000 0.672 86 V HN 0.446 nan 8.190 nan 0.000 0.457 87 Q N -0.588 119.205 119.800 -0.012 0.000 2.045 87 Q HA -0.264 4.076 4.340 0.000 0.000 0.206 87 Q C 2.113 178.066 176.000 -0.079 0.000 0.991 87 Q CA 2.336 58.141 55.803 0.004 0.000 0.851 87 Q CB -0.770 28.030 28.738 0.103 0.000 0.911 87 Q HN 0.736 nan 8.270 nan 0.000 0.418 88 Y N 1.010 121.061 120.300 -0.416 0.000 2.049 88 Y HA -0.174 4.376 4.550 0.000 0.000 0.277 88 Y C 0.708 176.479 175.900 -0.215 0.000 1.143 88 Y CA 1.740 59.570 58.100 -0.449 0.000 1.115 88 Y CB -0.064 38.099 38.460 -0.495 0.000 0.975 88 Y HN 0.145 nan 8.280 nan 0.000 0.487 89 N N 0.233 118.766 118.700 -0.278 0.000 2.576 89 N HA 0.239 4.979 4.740 0.000 0.000 0.269 89 N C -2.257 173.041 175.510 -0.353 0.000 1.058 89 N CA -2.434 50.273 53.050 -0.571 0.000 0.860 89 N CB 1.625 39.374 38.487 -1.230 0.000 1.249 89 N HN -0.021 nan 8.380 nan 0.000 0.525 90 P HA -0.097 nan 4.420 nan 0.000 0.218 90 P C 0.074 177.329 177.300 -0.075 0.000 1.148 90 P CA 1.137 64.184 63.100 -0.088 0.000 0.822 90 P CB 0.435 32.089 31.700 -0.076 0.000 0.784 91 D N -1.464 118.838 120.400 -0.162 0.000 2.403 91 D HA -0.132 4.508 4.640 0.000 0.000 0.227 91 D C 1.661 177.962 176.300 0.003 0.000 0.995 91 D CA 0.592 54.530 54.000 -0.104 0.000 0.928 91 D CB -0.751 39.958 40.800 -0.152 0.000 0.887 91 D HN 0.363 nan 8.370 nan 0.000 0.529 92 Y N 0.315 120.609 120.300 -0.010 0.000 2.352 92 Y HA -0.113 4.437 4.550 0.000 0.000 0.292 92 Y C 2.217 178.127 175.900 0.015 0.000 1.136 92 Y CA 0.172 58.277 58.100 0.008 0.000 1.227 92 Y CB 0.117 38.583 38.460 0.010 0.000 0.991 92 Y HN -0.069 nan 8.280 nan 0.000 0.545 93 R N 0.301 120.902 120.500 0.168 0.000 2.133 93 R HA -0.271 4.069 4.340 0.000 0.000 0.247 93 R C 2.480 178.829 176.300 0.082 0.000 1.151 93 R CA 1.121 57.280 56.100 0.098 0.000 0.971 93 R CB -0.711 29.625 30.300 0.059 0.000 0.866 93 R HN 0.319 nan 8.270 nan 0.000 0.447 94 A N 1.065 123.937 122.820 0.087 0.000 2.023 94 A HA -0.243 4.077 4.320 0.000 0.000 0.223 94 A C 1.818 179.436 177.584 0.058 0.000 1.180 94 A CA 1.784 53.860 52.037 0.065 0.000 0.659 94 A CB -0.136 18.907 19.000 0.072 0.000 0.817 94 A HN 0.102 nan 8.150 nan 0.000 0.466 95 K N -2.325 118.119 120.400 0.074 0.000 2.425 95 K HA 0.297 4.617 4.320 0.000 0.000 0.201 95 K C 1.491 178.122 176.600 0.050 0.000 1.128 95 K CA -0.000 56.317 56.287 0.050 0.000 1.000 95 K CB -0.139 32.392 32.500 0.051 0.000 0.961 95 K HN 0.373 nan 8.250 nan 0.000 0.555 96 L N 2.103 123.369 121.223 0.073 0.000 1.993 96 L HA -0.041 4.299 4.340 0.000 0.000 0.206 96 L C 1.862 178.756 176.870 0.039 0.000 1.074 96 L CA 1.934 56.844 54.840 0.115 0.000 0.746 96 L CB -0.303 41.829 42.059 0.121 0.000 0.896 96 L HN -0.022 nan 8.230 nan 0.000 0.435 97 K N -0.668 119.742 120.400 0.018 0.000 2.152 97 K HA -0.143 4.177 4.320 0.000 0.000 0.206 97 K C -0.331 176.223 176.600 -0.078 0.000 1.048 97 K CA 1.575 57.846 56.287 -0.027 0.000 0.933 97 K CB -1.267 31.230 32.500 -0.005 0.000 0.721 97 K HN 0.351 nan 8.250 nan 0.000 0.447 98 P HA -0.137 nan 4.420 nan 0.000 0.218 98 P C 0.913 178.120 177.300 -0.154 0.000 1.148 98 P CA 0.908 63.959 63.100 -0.082 0.000 0.822 98 P CB 0.166 31.837 31.700 -0.049 0.000 0.784 99 L N -2.332 118.749 121.223 -0.238 0.000 2.558 99 L HA 0.215 4.555 4.340 0.000 0.000 0.225 99 L C 1.044 177.494 176.870 -0.700 0.000 1.128 99 L CA 1.116 55.662 54.840 -0.489 0.000 0.868 99 L CB -1.749 39.936 42.059 -0.623 0.000 1.006 99 L HN 0.137 nan 8.230 nan 0.000 0.454 100 G N 0.365 108.920 108.800 -0.408 0.000 2.370 100 G HA2 -0.313 3.647 3.960 0.000 0.000 0.295 100 G HA3 -0.313 3.647 3.960 0.000 0.000 0.295 100 G C 0.399 175.134 174.900 -0.275 0.000 1.045 100 G CA 0.149 45.083 45.100 -0.276 0.000 1.199 100 G HN 0.427 nan 8.290 nan 0.000 0.513 101 F N -0.904 119.033 119.950 -0.022 0.000 2.682 101 F HA 0.353 4.880 4.527 -0.000 0.000 0.308 101 F C 1.717 177.500 175.800 -0.029 0.000 1.093 101 F CA -0.266 57.717 58.000 -0.028 0.000 1.244 101 F CB 0.608 39.586 39.000 -0.036 0.000 1.052 101 F HN 0.250 nan 8.300 nan 0.000 0.573 102 L N 0.514 121.811 121.223 0.124 0.000 3.094 102 L HA 0.285 4.625 4.340 0.000 0.000 0.254 102 L C -0.316 176.576 176.870 0.036 0.000 1.298 102 L CA 0.091 54.971 54.840 0.067 0.000 1.050 102 L CB 0.079 42.167 42.059 0.049 0.000 1.420 102 L HN -0.072 nan 8.230 nan 0.000 0.548 103 T N -0.320 114.258 114.554 0.041 0.000 2.912 103 T HA 0.628 4.978 4.350 0.000 0.000 0.288 103 T C -0.680 174.034 174.700 0.024 0.000 1.030 103 T CA -0.639 61.473 62.100 0.020 0.000 1.020 103 T CB 2.556 71.426 68.868 0.004 0.000 1.056 103 T HN 0.056 nan 8.240 nan 0.000 0.480 104 R N 1.722 122.230 120.500 0.014 0.000 2.510 104 R HA 0.495 4.835 4.340 0.000 0.000 0.294 104 R C -2.054 174.252 176.300 0.009 0.000 1.056 104 R CA -0.518 55.590 56.100 0.013 0.000 0.918 104 R CB 0.920 31.224 30.300 0.008 0.000 1.187 104 R HN 0.626 nan 8.270 nan 0.000 0.437 105 D N 2.261 122.667 120.400 0.010 0.000 2.185 105 D HA 0.529 5.169 4.640 0.000 0.000 0.247 105 D C -0.519 175.786 176.300 0.008 0.000 1.027 105 D CA -0.348 53.657 54.000 0.007 0.000 0.861 105 D CB 1.733 42.537 40.800 0.006 0.000 1.202 105 D HN 0.649 nan 8.370 nan 0.000 0.453 106 A N 3.869 126.692 122.820 0.006 0.000 2.906 106 A HA 0.112 4.432 4.320 0.000 0.000 0.289 106 A C 0.909 178.497 177.584 0.007 0.000 1.675 106 A CA -0.050 51.991 52.037 0.006 0.000 1.372 106 A CB -0.187 18.817 19.000 0.005 0.000 1.091 106 A HN 0.471 nan 8.150 nan 0.000 0.579 107 R N 1.111 121.616 120.500 0.008 0.000 2.317 107 R HA 0.083 4.423 4.340 0.000 0.000 0.208 107 R C 0.295 176.601 176.300 0.009 0.000 0.914 107 R CA 0.025 56.130 56.100 0.008 0.000 1.060 107 R CB -0.361 29.945 30.300 0.010 0.000 1.015 107 R HN 0.559 nan 8.270 nan 0.000 0.498 108 V N 1.760 121.679 119.914 0.009 0.000 3.103 108 V HA -0.151 3.969 4.120 0.000 0.000 0.292 108 V C 1.199 177.298 176.094 0.010 0.000 1.269 108 V CA 0.259 62.565 62.300 0.010 0.000 1.370 108 V CB 0.195 32.024 31.823 0.010 0.000 0.945 108 V HN -0.090 nan 8.190 nan 0.000 0.521 109 V N 3.565 123.485 119.914 0.011 0.000 2.485 109 V HA 0.046 4.166 4.120 0.000 0.000 0.287 109 V C 0.696 176.796 176.094 0.010 0.000 1.022 109 V CA 0.195 62.502 62.300 0.011 0.000 1.067 109 V CB 0.386 32.216 31.823 0.012 0.000 0.967 109 V HN 0.968 nan 8.190 nan 0.000 0.479 110 E N 5.024 125.229 120.200 0.009 0.000 2.344 110 E HA 0.131 4.481 4.350 0.000 0.000 0.270 110 E C 0.674 177.280 176.600 0.009 0.000 1.021 110 E CA -0.589 55.815 56.400 0.007 0.000 0.887 110 E CB 0.455 30.157 29.700 0.004 0.000 0.997 110 E HN 0.617 nan 8.360 nan 0.000 0.429 111 R N 4.053 124.558 120.500 0.010 0.000 2.505 111 R HA -0.134 4.205 4.340 0.000 0.000 0.274 111 R C -0.168 176.140 176.300 0.013 0.000 0.955 111 R CA 0.457 56.566 56.100 0.014 0.000 1.109 111 R CB 0.516 30.826 30.300 0.015 0.000 0.890 111 R HN 0.318 nan 8.270 nan 0.000 0.415 112 K N 4.201 124.614 120.400 0.022 0.000 2.316 112 K HA 0.065 4.385 4.320 0.000 0.000 0.289 112 K C -0.771 175.844 176.600 0.025 0.000 1.070 112 K CA -0.300 56.002 56.287 0.024 0.000 0.928 112 K CB 0.655 33.177 32.500 0.035 0.000 1.039 112 K HN 0.423 nan 8.250 nan 0.000 0.480 113 K N 3.126 123.518 120.400 -0.014 0.000 2.154 113 K HA 0.108 4.428 4.320 0.000 0.000 0.264 113 K C -0.394 176.187 176.600 -0.032 0.000 1.008 113 K CA -0.289 55.955 56.287 -0.072 0.000 0.937 113 K CB 0.251 32.641 32.500 -0.183 0.000 1.002 113 K HN 0.361 nan 8.250 nan 0.000 0.469 114 Y N -0.866 119.423 120.300 -0.017 0.000 2.326 114 Y HA 0.441 4.991 4.550 0.000 0.000 0.333 114 Y C 1.402 177.276 175.900 -0.043 0.000 1.240 114 Y CA -0.286 57.797 58.100 -0.030 0.000 1.365 114 Y CB 0.525 38.971 38.460 -0.023 0.000 1.289 114 Y HN 0.708 nan 8.280 nan 0.000 0.548 115 G N 1.143 110.036 108.800 0.155 0.000 2.383 115 G HA2 -0.270 3.690 3.960 0.000 0.000 0.229 115 G HA3 -0.270 3.690 3.960 0.000 0.000 0.229 115 G C 0.525 175.371 174.900 -0.090 0.000 1.089 115 G CA 0.322 45.448 45.100 0.043 0.000 0.640 115 G HN 0.667 nan 8.290 nan 0.000 0.510 116 K N -0.778 119.565 120.400 -0.096 0.000 2.627 116 K HA 0.578 4.898 4.320 0.000 0.000 0.269 116 K C 0.515 177.015 176.600 -0.167 0.000 1.029 116 K CA -0.394 55.827 56.287 -0.111 0.000 1.026 116 K CB 0.240 32.712 32.500 -0.047 0.000 1.350 116 K HN 0.291 nan 8.250 nan 0.000 0.506 117 H N -0.174 118.906 119.070 0.017 0.000 3.078 117 H HA 0.326 4.882 4.556 0.000 0.000 0.263 117 H C -0.159 175.178 175.328 0.013 0.000 1.177 117 H CA 0.132 56.191 56.048 0.019 0.000 1.128 117 H CB 1.131 30.903 29.762 0.017 0.000 1.623 117 H HN 0.436 nan 8.280 nan 0.000 0.592 118 K N -1.444 119.023 120.400 0.112 0.000 3.576 118 K HA 0.373 4.693 4.320 0.000 0.000 0.461 118 K C 0.360 176.981 176.600 0.035 0.000 0.855 118 K CA 0.180 56.506 56.287 0.066 0.000 0.746 118 K CB 0.066 32.601 32.500 0.059 0.000 1.444 118 K HN -0.103 nan 8.250 nan 0.000 0.568 119 A N 0.894 123.728 122.820 0.023 0.000 1.873 119 A HA -0.081 4.239 4.320 0.000 0.000 0.215 119 A C 1.545 179.129 177.584 -0.001 0.000 1.186 119 A CA 1.506 53.546 52.037 0.006 0.000 0.616 119 A CB -0.245 18.759 19.000 0.006 0.000 0.823 119 A HN 0.439 nan 8.150 nan 0.000 0.442 120 R N -2.497 118.010 120.500 0.011 0.000 2.302 120 R HA 0.182 4.522 4.340 0.000 0.000 0.187 120 R C 0.357 176.675 176.300 0.029 0.000 0.904 120 R CA -0.376 55.730 56.100 0.009 0.000 1.105 120 R CB -0.693 29.613 30.300 0.009 0.000 1.239 120 R HN 0.207 nan 8.270 nan 0.000 0.620 121 R N 3.239 123.766 120.500 0.044 0.000 4.478 121 R HA -0.058 4.282 4.340 0.000 0.000 0.228 121 R C -0.682 175.692 176.300 0.124 0.000 0.457 121 R CA 0.261 56.405 56.100 0.073 0.000 0.951 121 R CB -1.226 29.117 30.300 0.071 0.000 0.917 121 R HN 0.265 nan 8.270 nan 0.000 0.295 122 A N 6.870 129.754 122.820 0.106 0.000 2.322 122 A HA 0.492 4.812 4.320 0.000 0.000 0.269 122 A C -1.879 175.834 177.584 0.216 0.000 1.094 122 A CA -1.204 50.907 52.037 0.123 0.000 0.807 122 A CB 0.238 19.293 19.000 0.092 0.000 1.047 122 A HN 0.505 nan 8.150 nan 0.000 0.487 123 P HA 0.170 nan 4.420 nan 0.000 0.275 123 P C -0.877 176.549 177.300 0.210 0.000 1.228 123 P CA -0.200 63.096 63.100 0.327 0.000 0.786 123 P CB 0.610 32.440 31.700 0.216 0.000 0.927 124 Q N 2.160 122.046 119.800 0.142 0.000 2.299 124 Q HA 0.342 4.682 4.340 0.000 0.000 0.246 124 Q C -0.963 175.104 176.000 0.113 0.000 0.935 124 Q CA -0.575 55.262 55.803 0.057 0.000 0.887 124 Q CB 0.368 29.069 28.738 -0.063 0.000 1.223 124 Q HN 0.515 nan 8.270 nan 0.000 0.439 125 Y N -0.513 119.803 120.300 0.027 0.000 2.429 125 Y HA 0.556 5.106 4.550 0.000 0.000 0.342 125 Y C 0.444 176.353 175.900 0.015 0.000 1.004 125 Y CA -0.523 57.589 58.100 0.021 0.000 1.075 125 Y CB 1.798 40.268 38.460 0.016 0.000 1.214 125 Y HN 0.794 nan 8.280 nan 0.000 0.455 126 S N 0.950 116.704 115.700 0.090 0.000 2.527 126 S HA 0.304 4.774 4.470 0.000 0.000 0.225 126 S C -0.129 174.506 174.600 0.058 0.000 1.046 126 S CA 0.050 58.257 58.200 0.012 0.000 0.929 126 S CB -0.092 63.115 63.200 0.011 0.000 0.851 126 S HN 0.457 nan 8.310 nan 0.000 0.565 127 K N 1.608 122.064 120.400 0.094 0.000 2.425 127 K HA 0.564 4.884 4.320 0.000 0.000 0.259 127 K C -0.499 176.168 176.600 0.112 0.000 0.978 127 K CA -0.307 56.031 56.287 0.084 0.000 0.883 127 K CB 1.782 34.313 32.500 0.051 0.000 1.110 127 K HN 0.403 nan 8.250 nan 0.000 0.436 128 R N 0.000 120.579 120.500 0.132 0.000 2.786 128 R HA 0.000 4.340 4.340 0.000 0.000 0.208 128 R CA 0.000 56.160 56.100 0.100 0.000 0.921 128 R CB 0.000 30.387 30.300 0.144 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535