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 2f4v_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 0.000 176.342 176.600 -0.431 0.000 1.382 2 E CA 0.000 56.241 56.400 -0.265 0.000 0.976 2 E CB 0.000 29.590 29.700 -0.183 0.000 0.812 3 Q N -0.550 118.795 119.800 -0.758 0.000 2.468 3 Q HA 0.424 4.764 4.340 -0.000 0.000 0.263 3 Q C -2.050 173.459 176.000 -0.818 0.000 0.979 3 Q CA -0.386 55.035 55.803 -0.636 0.000 0.932 3 Q CB 1.903 30.464 28.738 -0.295 0.000 1.462 3 Q HN 0.092 nan 8.270 nan 0.000 0.403 4 Y N 0.672 121.132 120.300 0.266 0.000 2.571 4 Y HA 0.596 5.146 4.550 -0.000 0.000 0.341 4 Y C -1.360 174.807 175.900 0.444 0.000 1.076 4 Y CA -0.958 57.339 58.100 0.328 0.000 1.029 4 Y CB 1.794 40.447 38.460 0.322 0.000 1.308 4 Y HN 0.608 nan 8.280 nan 0.000 0.461 5 Y N 0.310 120.839 120.300 0.382 0.000 2.492 5 Y HA 0.850 5.400 4.550 -0.000 0.000 0.346 5 Y C -0.691 175.286 175.900 0.129 0.000 0.997 5 Y CA -0.844 57.394 58.100 0.231 0.000 1.025 5 Y CB 2.243 40.868 38.460 0.276 0.000 1.263 5 Y HN 0.849 nan 8.280 nan 0.000 0.454 6 G N 1.783 110.232 108.800 -0.585 0.000 2.690 6 G HA2 0.409 4.369 3.960 -0.000 0.000 0.293 6 G HA3 0.409 4.369 3.960 -0.000 0.000 0.293 6 G C -0.651 173.833 174.900 -0.694 0.000 1.399 6 G CA -0.656 44.044 45.100 -0.666 0.000 0.890 6 G HN 0.555 nan 8.290 nan 0.000 0.485 7 T N 0.006 114.271 114.554 -0.482 0.000 3.001 7 T HA 0.298 4.648 4.350 -0.000 0.000 0.251 7 T C 1.484 176.130 174.700 -0.091 0.000 1.040 7 T CA 0.706 62.643 62.100 -0.272 0.000 0.985 7 T CB 0.019 68.780 68.868 -0.179 0.000 1.011 7 T HN 1.774 nan 8.240 nan 0.000 0.509 8 G N 2.961 111.710 108.800 -0.086 0.000 2.186 8 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.229 8 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.229 8 G C -0.211 174.683 174.900 -0.009 0.000 0.553 8 G CA 0.244 45.324 45.100 -0.035 0.000 1.032 8 G HN 0.439 nan 8.290 nan 0.000 0.354 9 R N 0.572 121.068 120.500 -0.007 0.000 2.664 9 R HA 0.801 5.141 4.340 -0.000 0.000 0.286 9 R C 0.222 176.523 176.300 0.002 0.000 0.967 9 R CA -1.019 55.083 56.100 0.003 0.000 0.933 9 R CB 1.274 31.576 30.300 0.003 0.000 1.146 9 R HN 0.598 nan 8.270 nan 0.000 0.468 10 R N 1.198 121.700 120.500 0.003 0.000 2.561 10 R HA 0.131 4.471 4.340 -0.000 0.000 0.266 10 R C -1.251 175.047 176.300 -0.004 0.000 1.091 10 R CA -0.597 55.501 56.100 -0.002 0.000 0.927 10 R CB 0.836 31.133 30.300 -0.005 0.000 1.240 10 R HN 0.625 nan 8.270 nan 0.000 0.449 11 K N 2.701 123.097 120.400 -0.007 0.000 3.016 11 K HA -0.269 4.051 4.320 -0.000 0.000 0.262 11 K C -0.923 175.674 176.600 -0.004 0.000 1.043 11 K CA 1.668 57.949 56.287 -0.009 0.000 0.761 11 K CB -0.842 31.649 32.500 -0.015 0.000 1.230 11 K HN 0.916 nan 8.250 nan 0.000 0.485 12 E N -3.329 116.871 120.200 0.001 0.000 2.596 12 E HA -0.235 4.115 4.350 -0.000 0.000 0.272 12 E C -0.698 175.909 176.600 0.012 0.000 1.039 12 E CA 0.823 57.227 56.400 0.006 0.000 0.804 12 E CB -1.313 28.390 29.700 0.004 0.000 1.373 12 E HN 0.538 nan 8.360 nan 0.000 0.404 13 A N -0.085 122.743 122.820 0.014 0.000 2.515 13 A HA 0.748 5.068 4.320 -0.000 0.000 0.298 13 A C -0.417 177.183 177.584 0.028 0.000 1.059 13 A CA -0.253 51.799 52.037 0.025 0.000 0.698 13 A CB 1.868 20.884 19.000 0.027 0.000 1.289 13 A HN 0.370 nan 8.150 nan 0.000 0.404 14 V N -0.965 118.971 119.914 0.037 0.000 2.531 14 V HA 0.859 4.979 4.120 -0.000 0.000 0.301 14 V C 0.072 176.189 176.094 0.039 0.000 1.034 14 V CA -0.465 61.856 62.300 0.035 0.000 0.865 14 V CB 1.010 32.855 31.823 0.037 0.000 0.995 14 V HN 1.708 nan 8.190 nan 0.000 0.424 15 A N 5.136 127.975 122.820 0.031 0.000 2.256 15 A HA 0.680 5.000 4.320 -0.000 0.000 0.317 15 A C 0.272 177.858 177.584 0.004 0.000 1.318 15 A CA -0.738 51.312 52.037 0.023 0.000 0.894 15 A CB 0.444 19.462 19.000 0.030 0.000 1.165 15 A HN 0.817 nan 8.150 nan 0.000 0.525 16 R N 2.200 122.671 120.500 -0.049 0.000 2.242 16 R HA 0.326 4.666 4.340 -0.000 0.000 0.334 16 R C -1.094 175.030 176.300 -0.292 0.000 1.071 16 R CA -0.153 55.860 56.100 -0.144 0.000 0.922 16 R CB 0.920 31.032 30.300 -0.314 0.000 1.023 16 R HN 0.393 nan 8.270 nan 0.000 0.458 17 V N 6.136 125.941 119.914 -0.182 0.000 2.289 17 V HA 0.251 4.371 4.120 -0.000 0.000 0.272 17 V C -0.400 175.668 176.094 -0.043 0.000 1.026 17 V CA -0.540 61.683 62.300 -0.127 0.000 0.807 17 V CB 0.246 32.044 31.823 -0.042 0.000 1.044 17 V HN 0.587 nan 8.190 nan 0.000 0.443 18 F N 4.496 124.545 119.950 0.164 0.000 2.421 18 F HA 0.455 4.982 4.527 -0.000 0.000 0.358 18 F C 0.315 176.242 175.800 0.212 0.000 1.115 18 F CA -0.389 57.734 58.000 0.206 0.000 1.160 18 F CB 0.988 40.106 39.000 0.197 0.000 1.123 18 F HN 0.207 nan 8.300 nan 0.000 0.508 19 L N 5.229 126.730 121.223 0.464 0.000 2.287 19 L HA 0.522 4.862 4.340 -0.000 0.000 0.287 19 L C -0.391 176.689 176.870 0.350 0.000 1.022 19 L CA -0.646 54.477 54.840 0.472 0.000 0.814 19 L CB 1.292 43.721 42.059 0.616 0.000 1.217 19 L HN 0.643 nan 8.230 nan 0.000 0.420 20 R N 4.008 124.629 120.500 0.203 0.000 2.892 20 R HA 0.601 4.941 4.340 -0.000 0.000 0.265 20 R C -2.583 173.501 176.300 -0.361 0.000 1.025 20 R CA -1.705 54.344 56.100 -0.085 0.000 0.982 20 R CB 1.426 31.694 30.300 -0.053 0.000 1.185 20 R HN 0.272 nan 8.270 nan 0.000 0.484 21 P HA 0.536 nan 4.420 nan 0.000 0.279 21 P C -0.457 176.713 177.300 -0.216 0.000 1.252 21 P CA -0.254 62.539 63.100 -0.511 0.000 0.811 21 P CB 1.560 32.982 31.700 -0.463 0.000 1.035 22 G N 0.716 109.436 108.800 -0.133 0.000 2.470 22 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.145 22 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.145 22 G C 0.526 175.418 174.900 -0.013 0.000 1.223 22 G CA 0.043 45.107 45.100 -0.059 0.000 1.058 22 G HN 0.514 nan 8.290 nan 0.000 0.469 23 N N 0.386 119.087 118.700 0.003 0.000 2.051 23 N HA 0.208 4.948 4.740 -0.000 0.000 0.192 23 N C 1.574 177.107 175.510 0.038 0.000 1.049 23 N CA 2.536 55.597 53.050 0.018 0.000 0.845 23 N CB 0.049 38.545 38.487 0.016 0.000 1.031 23 N HN 1.722 nan 8.380 nan 0.000 0.425 24 G N 0.612 109.441 108.800 0.049 0.000 3.288 24 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.219 24 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.219 24 G C -0.406 174.520 174.900 0.043 0.000 0.944 24 G CA -0.013 45.120 45.100 0.055 0.000 0.854 24 G HN 0.619 nan 8.290 nan 0.000 0.632 25 K N 0.180 120.606 120.400 0.043 0.000 2.087 25 K HA 0.825 5.145 4.320 -0.000 0.000 0.255 25 K C -0.792 175.833 176.600 0.040 0.000 0.988 25 K CA -0.820 55.493 56.287 0.043 0.000 0.915 25 K CB 2.607 35.133 32.500 0.043 0.000 1.043 25 K HN 0.160 nan 8.250 nan 0.000 0.457 26 V N 1.417 121.356 119.914 0.042 0.000 2.623 26 V HA 0.257 4.377 4.120 -0.000 0.000 0.304 26 V C -0.678 175.468 176.094 0.085 0.000 1.054 26 V CA -0.913 61.398 62.300 0.019 0.000 0.882 26 V CB 1.714 33.440 31.823 -0.162 0.000 1.002 26 V HN 1.026 nan 8.190 nan 0.000 0.424 27 T N 2.664 117.297 114.554 0.133 0.000 2.934 27 T HA 0.867 5.217 4.350 -0.000 0.000 0.283 27 T C -0.387 174.390 174.700 0.128 0.000 1.005 27 T CA -0.756 61.447 62.100 0.171 0.000 1.041 27 T CB 2.070 71.123 68.868 0.309 0.000 1.042 27 T HN 0.545 nan 8.240 nan 0.000 0.505 28 V N 0.655 120.610 119.914 0.068 0.000 2.969 28 V HA 0.465 4.585 4.120 -0.000 0.000 0.304 28 V C 0.224 176.261 176.094 -0.095 0.000 1.192 28 V CA -1.344 60.939 62.300 -0.028 0.000 0.962 28 V CB 1.499 33.310 31.823 -0.021 0.000 1.045 28 V HN 0.954 nan 8.190 nan 0.000 0.428 29 N N 1.788 120.430 118.700 -0.096 0.000 2.678 29 N HA -0.196 4.544 4.740 -0.000 0.000 0.249 29 N C 1.025 176.472 175.510 -0.105 0.000 1.119 29 N CA 2.202 55.169 53.050 -0.139 0.000 0.718 29 N CB -0.814 37.478 38.487 -0.326 0.000 1.060 29 N HN 1.934 nan 8.380 nan 0.000 0.552 30 G N -2.518 106.277 108.800 -0.008 0.000 2.141 30 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.231 30 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.231 30 G C -0.214 174.663 174.900 -0.039 0.000 0.984 30 G CA 0.527 45.621 45.100 -0.009 0.000 0.660 30 G HN 0.562 nan 8.290 nan 0.000 0.525 31 Q N -0.839 118.924 119.800 -0.062 0.000 2.857 31 Q HA 0.528 4.868 4.340 -0.000 0.000 0.319 31 Q C -1.648 174.336 176.000 -0.027 0.000 0.963 31 Q CA -1.004 54.757 55.803 -0.070 0.000 0.770 31 Q CB 1.253 29.904 28.738 -0.145 0.000 1.492 31 Q HN 0.154 nan 8.270 nan 0.000 0.493 32 D N -0.366 120.027 120.400 -0.012 0.000 2.217 32 D HA 0.215 4.855 4.640 -0.000 0.000 0.248 32 D C -0.038 176.289 176.300 0.044 0.000 1.008 32 D CA -0.379 53.644 54.000 0.039 0.000 0.914 32 D CB 1.332 42.157 40.800 0.042 0.000 1.182 32 D HN 0.342 nan 8.370 nan 0.000 0.451 33 F N 2.671 122.571 119.950 -0.083 0.000 2.031 33 F HA -0.095 4.432 4.527 -0.000 0.000 0.295 33 F C 1.759 177.475 175.800 -0.140 0.000 1.133 33 F CA 1.431 59.339 58.000 -0.155 0.000 1.188 33 F CB -0.346 38.621 39.000 -0.054 0.000 0.974 33 F HN 0.446 nan 8.300 nan 0.000 0.473 34 N N 0.472 119.156 118.700 -0.028 0.000 2.680 34 N HA -0.131 4.609 4.740 -0.000 0.000 0.197 34 N C 0.344 175.806 175.510 -0.081 0.000 1.288 34 N CA 0.886 53.881 53.050 -0.090 0.000 0.924 34 N CB -0.180 38.328 38.487 0.034 0.000 1.025 34 N HN 0.543 nan 8.380 nan 0.000 0.447 35 E N -1.600 118.542 120.200 -0.098 0.000 2.794 35 E HA 0.044 4.394 4.350 -0.000 0.000 0.203 35 E C 0.195 176.783 176.600 -0.020 0.000 0.953 35 E CA -0.228 56.149 56.400 -0.039 0.000 1.284 35 E CB 0.210 29.904 29.700 -0.009 0.000 1.077 35 E HN 0.148 nan 8.360 nan 0.000 0.508 36 Y N -0.173 119.919 120.300 -0.347 0.000 2.301 36 Y HA 0.188 4.738 4.550 -0.000 0.000 0.295 36 Y C 0.191 175.988 175.900 -0.171 0.000 1.119 36 Y CA 0.460 58.324 58.100 -0.394 0.000 1.162 36 Y CB 0.380 38.331 38.460 -0.849 0.000 1.046 36 Y HN -0.070 nan 8.280 nan 0.000 0.538 37 F N 1.622 121.501 119.950 -0.118 0.000 2.732 37 F HA 0.260 4.787 4.527 -0.000 0.000 0.312 37 F C 0.573 176.272 175.800 -0.169 0.000 1.240 37 F CA -0.771 57.077 58.000 -0.253 0.000 1.211 37 F CB 0.091 38.839 39.000 -0.420 0.000 1.331 37 F HN -0.228 nan 8.300 nan 0.000 0.537 38 Q N 1.614 121.448 119.800 0.057 0.000 2.286 38 Q HA 0.151 4.491 4.340 -0.000 0.000 0.265 38 Q C 0.895 176.904 176.000 0.014 0.000 1.080 38 Q CA 0.333 56.149 55.803 0.022 0.000 0.906 38 Q CB 1.108 29.861 28.738 0.025 0.000 1.227 38 Q HN 0.856 nan 8.270 nan 0.000 0.409 39 G N 4.071 112.872 108.800 0.002 0.000 2.295 39 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.287 39 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.287 39 G C -0.315 174.574 174.900 -0.019 0.000 1.055 39 G CA 0.100 45.196 45.100 -0.006 0.000 0.922 39 G HN 0.525 nan 8.290 nan 0.000 0.503 40 L N 0.223 121.429 121.223 -0.030 0.000 2.318 40 L HA 0.362 4.702 4.340 -0.000 0.000 0.277 40 L C 1.451 178.278 176.870 -0.072 0.000 1.008 40 L CA -0.935 53.863 54.840 -0.070 0.000 0.846 40 L CB 1.931 43.912 42.059 -0.131 0.000 1.220 40 L HN -0.004 nan 8.230 nan 0.000 0.423 41 V N 2.417 122.298 119.914 -0.055 0.000 3.488 41 V HA -0.066 4.054 4.120 -0.000 0.000 0.273 41 V C 1.963 178.032 176.094 -0.042 0.000 1.209 41 V CA 0.975 63.253 62.300 -0.036 0.000 1.179 41 V CB -1.267 30.541 31.823 -0.024 0.000 0.842 41 V HN 0.713 nan 8.190 nan 0.000 0.515 42 R N 0.149 120.599 120.500 -0.083 0.000 2.146 42 R HA 0.268 4.608 4.340 -0.000 0.000 0.206 42 R C 2.322 178.578 176.300 -0.073 0.000 1.049 42 R CA 1.038 57.083 56.100 -0.091 0.000 1.029 42 R CB -0.477 29.735 30.300 -0.147 0.000 0.949 42 R HN 0.486 nan 8.270 nan 0.000 0.471 43 A N 1.585 124.333 122.820 -0.120 0.000 2.371 43 A HA -0.307 4.013 4.320 -0.000 0.000 0.222 43 A C 1.855 179.561 177.584 0.203 0.000 1.456 43 A CA 3.292 55.335 52.037 0.011 0.000 0.945 43 A CB -1.114 17.845 19.000 -0.069 0.000 0.769 43 A HN 0.074 nan 8.150 nan 0.000 0.531 44 V N -2.441 117.594 119.914 0.201 0.000 0.618 44 V HA -0.474 3.646 4.120 -0.000 0.000 0.092 44 V C 2.335 178.513 176.094 0.140 0.000 1.613 44 V CA 3.927 66.314 62.300 0.145 0.000 3.321 44 V CB -1.993 29.869 31.823 0.064 0.000 0.596 44 V HN 1.698 nan 8.190 nan 0.000 0.609 45 A N -0.905 121.981 122.820 0.110 0.000 2.085 45 A HA 0.600 4.920 4.320 -0.000 0.000 0.208 45 A C 2.090 179.724 177.584 0.083 0.000 1.191 45 A CA 1.651 53.737 52.037 0.082 0.000 0.799 45 A CB -0.295 18.745 19.000 0.068 0.000 0.877 45 A HN 1.544 nan 8.150 nan 0.000 0.473 46 A N -0.046 122.850 122.820 0.127 0.000 2.159 46 A HA -0.134 4.186 4.320 -0.000 0.000 0.222 46 A C 1.745 179.353 177.584 0.040 0.000 1.163 46 A CA 1.740 53.855 52.037 0.130 0.000 0.664 46 A CB -0.526 18.645 19.000 0.285 0.000 0.803 46 A HN 0.500 nan 8.150 nan 0.000 0.470 47 L N -2.465 118.770 121.223 0.019 0.000 2.731 47 L HA 0.144 4.484 4.340 -0.000 0.000 0.240 47 L C 1.870 178.650 176.870 -0.151 0.000 1.120 47 L CA 0.131 54.916 54.840 -0.091 0.000 0.913 47 L CB 0.051 42.069 42.059 -0.069 0.000 1.213 47 L HN 0.153 nan 8.230 nan 0.000 0.515 48 E N 1.242 121.363 120.200 -0.132 0.000 2.233 48 E HA -0.188 4.162 4.350 -0.000 0.000 0.199 48 E C -0.751 175.531 176.600 -0.529 0.000 1.004 48 E CA 1.472 57.741 56.400 -0.218 0.000 0.819 48 E CB -0.863 28.790 29.700 -0.078 0.000 0.738 48 E HN 0.330 nan 8.360 nan 0.000 0.478 49 P HA -0.211 nan 4.420 nan 0.000 0.216 49 P C 1.206 178.156 177.300 -0.583 0.000 1.157 49 P CA 1.211 63.822 63.100 -0.815 0.000 0.880 49 P CB 0.000 31.421 31.700 -0.466 0.000 0.791 50 L N -0.236 120.735 121.223 -0.420 0.000 1.961 50 L HA -0.101 4.239 4.340 -0.000 0.000 0.210 50 L C 2.611 179.291 176.870 -0.317 0.000 1.072 50 L CA 1.878 56.493 54.840 -0.374 0.000 0.749 50 L CB -1.465 40.417 42.059 -0.296 0.000 0.889 50 L HN -0.167 nan 8.230 nan 0.000 0.432 51 R N 0.126 120.481 120.500 -0.241 0.000 2.421 51 R HA -0.051 4.289 4.340 -0.000 0.000 0.208 51 R C 2.031 178.244 176.300 -0.145 0.000 1.103 51 R CA 0.541 56.547 56.100 -0.155 0.000 1.065 51 R CB -0.739 29.500 30.300 -0.101 0.000 0.839 51 R HN 0.395 nan 8.270 nan 0.000 0.480 52 A N 1.071 123.764 122.820 -0.213 0.000 1.845 52 A HA -0.098 4.222 4.320 -0.000 0.000 0.215 52 A C 1.668 179.183 177.584 -0.115 0.000 1.195 52 A CA 1.487 53.437 52.037 -0.144 0.000 0.616 52 A CB -0.047 18.843 19.000 -0.183 0.000 0.832 52 A HN 0.189 nan 8.150 nan 0.000 0.443 53 V N -2.127 117.676 119.914 -0.184 0.000 2.933 53 V HA 0.308 4.428 4.120 -0.000 0.000 0.374 53 V C -0.163 175.880 176.094 -0.086 0.000 1.321 53 V CA 0.059 62.288 62.300 -0.120 0.000 1.290 53 V CB -0.958 30.772 31.823 -0.155 0.000 1.346 53 V HN 0.517 nan 8.190 nan 0.000 0.560 54 D N 1.712 122.063 120.400 -0.081 0.000 2.894 54 D HA -0.199 4.441 4.640 -0.000 0.000 0.216 54 D C 1.130 177.407 176.300 -0.038 0.000 1.245 54 D CA 0.911 54.882 54.000 -0.050 0.000 0.728 54 D CB -0.333 40.464 40.800 -0.006 0.000 0.924 54 D HN 0.774 nan 8.370 nan 0.000 0.395 55 A N 1.525 124.275 122.820 -0.117 0.000 3.534 55 A HA 0.460 4.780 4.320 -0.000 0.000 0.160 55 A C 1.739 179.315 177.584 -0.014 0.000 1.460 55 A CA 0.901 52.875 52.037 -0.104 0.000 0.851 55 A CB -0.649 18.125 19.000 -0.376 0.000 1.068 55 A HN 1.136 nan 8.150 nan 0.000 0.487 56 L N -3.172 118.028 121.223 -0.039 0.000 4.467 56 L HA -0.216 4.124 4.340 -0.000 0.000 0.053 56 L C 0.888 177.806 176.870 0.081 0.000 3.826 56 L CA 2.182 57.025 54.840 0.005 0.000 1.082 56 L CB -1.368 40.678 42.059 -0.023 0.000 3.280 56 L HN 1.169 nan 8.230 nan 0.000 0.950 57 G N 0.133 108.970 108.800 0.062 0.000 2.770 57 G HA2 0.535 4.495 3.960 -0.000 0.000 0.307 57 G HA3 0.535 4.495 3.960 -0.000 0.000 0.307 57 G C 0.505 175.456 174.900 0.084 0.000 0.863 57 G CA 0.527 45.667 45.100 0.066 0.000 1.595 57 G HN 0.589 nan 8.290 nan 0.000 0.496 58 R N 0.236 120.802 120.500 0.111 0.000 2.416 58 R HA -0.096 4.244 4.340 -0.000 0.000 0.154 58 R C -0.953 175.453 176.300 0.176 0.000 0.476 58 R CA -0.154 56.028 56.100 0.136 0.000 1.010 58 R CB -0.891 29.519 30.300 0.183 0.000 1.046 58 R HN 0.495 nan 8.270 nan 0.000 0.559 59 F N -0.491 119.452 119.950 -0.012 0.000 2.719 59 F HA 0.431 4.958 4.527 -0.000 0.000 0.309 59 F C -0.461 175.333 175.800 -0.010 0.000 1.138 59 F CA -0.705 57.285 58.000 -0.016 0.000 0.943 59 F CB 1.867 40.855 39.000 -0.020 0.000 1.304 59 F HN -0.255 nan 8.300 nan 0.000 0.445 60 D N 0.512 121.021 120.400 0.181 0.000 2.723 60 D HA 0.879 5.519 4.640 -0.000 0.000 0.247 60 D C -1.618 174.816 176.300 0.223 0.000 1.134 60 D CA -0.285 53.801 54.000 0.143 0.000 1.099 60 D CB 2.311 43.138 40.800 0.046 0.000 1.287 60 D HN 0.747 nan 8.370 nan 0.000 0.634 61 A N 0.093 123.010 122.820 0.162 0.000 2.573 61 A HA 0.437 4.757 4.320 -0.000 0.000 0.299 61 A C -2.215 175.507 177.584 0.230 0.000 1.060 61 A CA -0.579 51.565 52.037 0.179 0.000 0.736 61 A CB 0.681 19.727 19.000 0.077 0.000 1.280 61 A HN 0.395 nan 8.150 nan 0.000 0.401 62 Y N 2.566 122.944 120.300 0.130 0.000 2.346 62 Y HA 0.786 5.336 4.550 -0.000 0.000 0.332 62 Y C -1.223 174.760 175.900 0.138 0.000 0.985 62 Y CA -1.381 56.799 58.100 0.134 0.000 1.112 62 Y CB 1.171 39.736 38.460 0.174 0.000 1.170 62 Y HN 0.643 nan 8.280 nan 0.000 0.447 63 I N 5.249 125.602 120.570 -0.362 0.000 2.608 63 I HA 0.508 4.678 4.170 -0.000 0.000 0.295 63 I C -0.228 175.588 176.117 -0.502 0.000 1.049 63 I CA -0.708 60.365 61.300 -0.378 0.000 1.063 63 I CB 2.514 40.446 38.000 -0.114 0.000 1.248 63 I HN 0.576 nan 8.210 nan 0.000 0.424 64 T N 3.920 118.238 114.554 -0.394 0.000 2.907 64 T HA 0.790 5.140 4.350 -0.000 0.000 0.290 64 T C -1.477 173.181 174.700 -0.069 0.000 1.066 64 T CA -0.448 61.530 62.100 -0.204 0.000 1.012 64 T CB 2.275 71.028 68.868 -0.192 0.000 1.184 64 T HN 0.414 nan 8.240 nan 0.000 0.522 65 V N 1.730 121.650 119.914 0.011 0.000 3.264 65 V HA 0.839 4.959 4.120 -0.000 0.000 0.294 65 V C -1.975 174.169 176.094 0.084 0.000 1.429 65 V CA -0.685 61.659 62.300 0.073 0.000 1.053 65 V CB 2.378 34.301 31.823 0.166 0.000 1.128 65 V HN 0.913 nan 8.190 nan 0.000 0.452 66 R N 2.159 122.707 120.500 0.081 0.000 2.579 66 R HA 0.602 4.942 4.340 -0.000 0.000 0.260 66 R C -0.675 175.665 176.300 0.066 0.000 1.103 66 R CA 0.196 56.343 56.100 0.077 0.000 0.942 66 R CB 1.804 32.135 30.300 0.052 0.000 1.251 66 R HN 2.289 nan 8.270 nan 0.000 0.450 67 G N 1.413 110.254 108.800 0.068 0.000 3.367 67 G HA2 0.355 4.315 3.960 -0.000 0.000 0.686 67 G HA3 0.355 4.315 3.960 -0.000 0.000 0.686 67 G C 0.156 175.078 174.900 0.037 0.000 1.146 67 G CA -0.252 44.876 45.100 0.046 0.000 0.913 67 G HN 1.338 nan 8.290 nan 0.000 0.554 68 G N 0.539 109.357 108.800 0.029 0.000 2.715 68 G HA2 0.578 4.538 3.960 -0.000 0.000 0.221 68 G HA3 0.578 4.538 3.960 -0.000 0.000 0.221 68 G C 0.917 175.822 174.900 0.008 0.000 1.204 68 G CA 1.031 46.139 45.100 0.014 0.000 1.063 68 G HN 2.710 nan 8.290 nan 0.000 0.586 69 G N -0.886 107.908 108.800 -0.009 0.000 2.605 69 G HA2 0.611 4.571 3.960 -0.000 0.000 0.296 69 G HA3 0.611 4.571 3.960 -0.000 0.000 0.296 69 G C 0.451 175.311 174.900 -0.066 0.000 1.304 69 G CA 0.560 45.641 45.100 -0.031 0.000 0.941 69 G HN 0.538 nan 8.290 nan 0.000 0.475 70 K N 0.278 120.611 120.400 -0.113 0.000 1.973 70 K HA -0.078 4.242 4.320 -0.000 0.000 0.210 70 K C 2.651 179.091 176.600 -0.267 0.000 1.045 70 K CA 1.385 57.542 56.287 -0.217 0.000 0.937 70 K CB -0.711 31.624 32.500 -0.274 0.000 0.721 70 K HN 0.407 nan 8.250 nan 0.000 0.438 71 S N 0.347 115.909 115.700 -0.229 0.000 2.434 71 S HA -0.190 4.280 4.470 -0.000 0.000 0.243 71 S C 1.867 176.375 174.600 -0.153 0.000 1.045 71 S CA 1.712 59.789 58.200 -0.206 0.000 1.019 71 S CB -0.433 62.685 63.200 -0.138 0.000 0.811 71 S HN 0.556 nan 8.310 nan 0.000 0.485 72 G N 0.109 108.842 108.800 -0.112 0.000 2.425 72 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.213 72 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.213 72 G C 1.203 176.073 174.900 -0.050 0.000 1.201 72 G CA 0.588 45.649 45.100 -0.066 0.000 0.799 72 G HN 0.606 nan 8.290 nan 0.000 0.534 73 Q N 0.120 119.895 119.800 -0.042 0.000 2.182 73 Q HA -0.232 4.108 4.340 -0.000 0.000 0.213 73 Q C 2.504 178.504 176.000 -0.000 0.000 1.000 73 Q CA 1.715 57.525 55.803 0.012 0.000 0.889 73 Q CB -0.470 28.301 28.738 0.055 0.000 0.932 73 Q HN 0.538 nan 8.270 nan 0.000 0.415 74 I N 0.823 121.306 120.570 -0.144 0.000 2.127 74 I HA -0.287 3.882 4.170 -0.000 0.000 0.241 74 I C 1.891 177.995 176.117 -0.021 0.000 1.075 74 I CA 1.665 62.875 61.300 -0.149 0.000 1.334 74 I CB -0.276 37.517 38.000 -0.346 0.000 1.040 74 I HN 0.127 nan 8.210 nan 0.000 0.405 75 D N 0.396 120.775 120.400 -0.035 0.000 2.117 75 D HA -0.165 4.475 4.640 -0.000 0.000 0.197 75 D C 2.217 178.530 176.300 0.021 0.000 0.987 75 D CA 1.439 55.441 54.000 0.003 0.000 0.829 75 D CB -0.083 40.712 40.800 -0.009 0.000 0.961 75 D HN 0.354 nan 8.370 nan 0.000 0.460 76 A N 0.198 123.028 122.820 0.016 0.000 1.873 76 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 76 A C 2.131 179.734 177.584 0.032 0.000 1.193 76 A CA 1.280 53.331 52.037 0.024 0.000 0.629 76 A CB -0.903 18.115 19.000 0.029 0.000 0.826 76 A HN 0.204 nan 8.150 nan 0.000 0.447 77 I N 0.612 121.219 120.570 0.062 0.000 2.091 77 I HA -0.344 3.826 4.170 -0.000 0.000 0.240 77 I C 2.542 178.671 176.117 0.020 0.000 1.046 77 I CA 2.291 63.628 61.300 0.063 0.000 1.306 77 I CB -0.381 37.713 38.000 0.157 0.000 1.018 77 I HN 0.461 nan 8.210 nan 0.000 0.404 78 K N 0.628 121.049 120.400 0.034 0.000 2.173 78 K HA -0.243 4.077 4.320 -0.000 0.000 0.207 78 K C 2.081 178.689 176.600 0.013 0.000 1.046 78 K CA 1.846 58.144 56.287 0.018 0.000 0.929 78 K CB -0.609 31.934 32.500 0.071 0.000 0.720 78 K HN 0.341 nan 8.250 nan 0.000 0.453 79 L N 0.358 121.592 121.223 0.019 0.000 2.004 79 L HA -0.001 4.339 4.340 -0.000 0.000 0.205 79 L C 2.557 179.409 176.870 -0.031 0.000 1.089 79 L CA 1.789 56.634 54.840 0.009 0.000 0.756 79 L CB -1.042 41.019 42.059 0.004 0.000 0.900 79 L HN 0.351 nan 8.230 nan 0.000 0.440 80 G N 0.323 109.095 108.800 -0.048 0.000 2.703 80 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.222 80 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.222 80 G C 1.529 176.388 174.900 -0.069 0.000 1.183 80 G CA 1.762 46.811 45.100 -0.084 0.000 0.775 80 G HN 0.466 nan 8.290 nan 0.000 0.615 81 I N 1.305 121.836 120.570 -0.065 0.000 2.145 81 I HA -0.288 3.882 4.170 -0.000 0.000 0.244 81 I C 3.280 179.327 176.117 -0.116 0.000 1.075 81 I CA 1.445 62.690 61.300 -0.092 0.000 1.332 81 I CB -0.364 37.559 38.000 -0.128 0.000 1.033 81 I HN 0.305 nan 8.210 nan 0.000 0.410 82 A N 0.179 122.933 122.820 -0.110 0.000 1.930 82 A HA -0.147 4.173 4.320 -0.000 0.000 0.215 82 A C 2.394 179.955 177.584 -0.037 0.000 1.176 82 A CA 1.093 53.068 52.037 -0.104 0.000 0.632 82 A CB -0.463 18.502 19.000 -0.059 0.000 0.819 82 A HN 0.271 nan 8.150 nan 0.000 0.445 83 R N -0.357 120.123 120.500 -0.034 0.000 2.070 83 R HA -0.105 4.235 4.340 -0.000 0.000 0.232 83 R C 2.383 178.674 176.300 -0.015 0.000 1.138 83 R CA 1.537 57.616 56.100 -0.035 0.000 0.936 83 R CB -0.418 29.829 30.300 -0.087 0.000 0.839 83 R HN 0.443 nan 8.270 nan 0.000 0.429 84 A N 0.496 123.304 122.820 -0.020 0.000 2.019 84 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 84 A C 2.087 179.752 177.584 0.135 0.000 1.164 84 A CA 1.068 53.150 52.037 0.075 0.000 0.644 84 A CB -0.499 18.570 19.000 0.114 0.000 0.805 84 A HN 0.334 nan 8.150 nan 0.000 0.449 85 L N -0.320 120.939 121.223 0.059 0.000 2.079 85 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 85 L C 2.159 179.196 176.870 0.279 0.000 1.081 85 L CA 1.687 56.578 54.840 0.085 0.000 0.752 85 L CB -0.070 41.919 42.059 -0.115 0.000 0.896 85 L HN 0.304 nan 8.230 nan 0.000 0.433 86 V N -2.579 117.439 119.914 0.173 0.000 3.608 86 V HA -0.039 4.081 4.120 -0.000 0.000 0.269 86 V C 2.159 178.276 176.094 0.037 0.000 1.245 86 V CA 0.288 62.673 62.300 0.142 0.000 1.138 86 V CB -0.328 31.556 31.823 0.102 0.000 0.841 86 V HN 0.362 nan 8.190 nan 0.000 0.451 87 Q N 0.537 120.378 119.800 0.067 0.000 1.967 87 Q HA -0.220 4.120 4.340 -0.000 0.000 0.202 87 Q C 2.270 178.257 176.000 -0.022 0.000 0.985 87 Q CA 2.447 58.295 55.803 0.075 0.000 0.839 87 Q CB -0.541 28.316 28.738 0.199 0.000 0.906 87 Q HN 0.760 nan 8.270 nan 0.000 0.423 88 Y N 1.141 121.252 120.300 -0.315 0.000 2.151 88 Y HA -0.170 4.380 4.550 -0.000 0.000 0.284 88 Y C 0.499 176.165 175.900 -0.391 0.000 1.166 88 Y CA 1.613 59.271 58.100 -0.737 0.000 1.163 88 Y CB 0.038 37.646 38.460 -1.420 0.000 0.974 88 Y HN 0.058 nan 8.280 nan 0.000 0.511 89 N N 0.089 118.321 118.700 -0.780 0.000 2.540 89 N HA 0.268 5.008 4.740 -0.000 0.000 0.275 89 N C -2.860 172.302 175.510 -0.581 0.000 1.053 89 N CA -2.602 49.888 53.050 -0.933 0.000 0.876 89 N CB 1.767 39.339 38.487 -1.525 0.000 1.284 89 N HN -0.095 nan 8.380 nan 0.000 0.518 90 P HA 0.162 nan 4.420 nan 0.000 0.255 90 P C -0.192 177.008 177.300 -0.167 0.000 1.357 90 P CA 0.236 63.232 63.100 -0.173 0.000 0.839 90 P CB 0.219 31.852 31.700 -0.110 0.000 1.356 91 D N -1.278 118.953 120.400 -0.281 0.000 2.561 91 D HA 0.067 4.707 4.640 -0.000 0.000 0.232 91 D C 0.417 176.665 176.300 -0.085 0.000 1.198 91 D CA -0.183 53.706 54.000 -0.183 0.000 0.826 91 D CB -0.529 40.152 40.800 -0.199 0.000 0.992 91 D HN 0.241 nan 8.370 nan 0.000 0.490 92 Y N -0.578 119.685 120.300 -0.061 0.000 2.442 92 Y HA 0.117 4.667 4.550 -0.000 0.000 0.250 92 Y C 2.123 178.013 175.900 -0.017 0.000 1.113 92 Y CA -0.685 57.390 58.100 -0.043 0.000 1.273 92 Y CB 0.623 39.050 38.460 -0.055 0.000 1.138 92 Y HN -0.096 nan 8.280 nan 0.000 0.522 93 R N 0.881 121.458 120.500 0.129 0.000 2.113 93 R HA -0.257 4.083 4.340 -0.000 0.000 0.244 93 R C 2.384 178.729 176.300 0.075 0.000 1.142 93 R CA 1.248 57.395 56.100 0.078 0.000 0.953 93 R CB -1.184 29.140 30.300 0.040 0.000 0.860 93 R HN 0.368 nan 8.270 nan 0.000 0.438 94 A N 1.658 124.523 122.820 0.074 0.000 1.916 94 A HA -0.225 4.095 4.320 -0.000 0.000 0.224 94 A C 1.177 178.797 177.584 0.059 0.000 1.366 94 A CA 2.078 54.151 52.037 0.060 0.000 0.692 94 A CB -0.227 18.814 19.000 0.068 0.000 0.841 94 A HN 0.244 nan 8.150 nan 0.000 0.480 95 K N -2.054 118.391 120.400 0.074 0.000 3.146 95 K HA 0.546 4.866 4.320 -0.000 0.000 0.168 95 K C -0.880 175.776 176.600 0.093 0.000 1.075 95 K CA -0.067 56.260 56.287 0.067 0.000 0.843 95 K CB 0.834 33.365 32.500 0.051 0.000 1.002 95 K HN 0.334 nan 8.250 nan 0.000 0.597 96 L N -0.321 120.970 121.223 0.113 0.000 3.503 96 L HA 0.106 4.446 4.340 -0.000 0.000 0.327 96 L C 1.805 178.760 176.870 0.142 0.000 1.108 96 L CA 0.444 55.402 54.840 0.197 0.000 1.214 96 L CB 0.259 42.397 42.059 0.132 0.000 1.806 96 L HN 0.080 nan 8.230 nan 0.000 0.610 97 K N 1.468 121.909 120.400 0.068 0.000 1.973 97 K HA -0.019 4.301 4.320 -0.000 0.000 0.210 97 K C -0.805 175.781 176.600 -0.024 0.000 1.045 97 K CA 1.744 58.041 56.287 0.016 0.000 0.937 97 K CB -1.092 31.416 32.500 0.013 0.000 0.721 97 K HN 0.029 nan 8.250 nan 0.000 0.438 98 P HA -0.231 nan 4.420 nan 0.000 0.219 98 P C 1.146 178.395 177.300 -0.086 0.000 1.158 98 P CA 1.392 64.474 63.100 -0.030 0.000 0.895 98 P CB -0.023 31.676 31.700 -0.002 0.000 0.792 99 L N -2.737 118.409 121.223 -0.127 0.000 2.416 99 L HA 0.231 4.571 4.340 -0.000 0.000 0.216 99 L C 1.286 177.809 176.870 -0.579 0.000 1.098 99 L CA 1.436 56.075 54.840 -0.336 0.000 0.840 99 L CB -1.754 40.094 42.059 -0.352 0.000 0.981 99 L HN 0.181 nan 8.230 nan 0.000 0.462 100 G N 0.584 109.153 108.800 -0.385 0.000 2.385 100 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.294 100 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.294 100 G C 0.252 174.929 174.900 -0.372 0.000 1.070 100 G CA 0.171 45.111 45.100 -0.267 0.000 1.172 100 G HN 0.304 nan 8.290 nan 0.000 0.516 101 F N -0.766 119.164 119.950 -0.034 0.000 2.731 101 F HA 0.333 4.860 4.527 -0.000 0.000 0.304 101 F C 2.099 177.876 175.800 -0.037 0.000 1.133 101 F CA -0.062 57.915 58.000 -0.038 0.000 1.380 101 F CB 0.196 39.167 39.000 -0.049 0.000 1.079 101 F HN 0.354 nan 8.300 nan 0.000 0.550 102 L N -0.092 121.186 121.223 0.091 0.000 2.611 102 L HA 0.178 4.518 4.340 -0.000 0.000 0.229 102 L C -0.146 176.735 176.870 0.019 0.000 1.137 102 L CA 0.469 55.345 54.840 0.059 0.000 0.901 102 L CB -0.109 41.978 42.059 0.047 0.000 1.098 102 L HN 0.022 nan 8.230 nan 0.000 0.456 103 T N 0.106 114.663 114.554 0.005 0.000 2.906 103 T HA 0.257 4.607 4.350 -0.000 0.000 0.302 103 T C -0.168 174.524 174.700 -0.012 0.000 1.002 103 T CA -0.558 61.534 62.100 -0.014 0.000 0.988 103 T CB 1.992 70.838 68.868 -0.037 0.000 0.972 103 T HN -0.007 nan 8.240 nan 0.000 0.447 104 R N 2.372 122.866 120.500 -0.010 0.000 2.491 104 R HA 0.071 4.411 4.340 -0.000 0.000 0.283 104 R C -0.615 175.677 176.300 -0.013 0.000 1.072 104 R CA -0.212 55.882 56.100 -0.009 0.000 1.048 104 R CB 0.421 30.716 30.300 -0.009 0.000 0.983 104 R HN 0.595 nan 8.270 nan 0.000 0.450 105 D N 3.319 123.711 120.400 -0.013 0.000 2.374 105 D HA 0.091 4.731 4.640 -0.000 0.000 0.240 105 D C 0.664 176.955 176.300 -0.014 0.000 1.229 105 D CA 0.112 54.102 54.000 -0.017 0.000 0.895 105 D CB 1.227 42.017 40.800 -0.017 0.000 1.046 105 D HN 0.612 nan 8.370 nan 0.000 0.498 106 A N 4.910 127.721 122.820 -0.015 0.000 2.234 106 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 106 A C 1.098 178.675 177.584 -0.011 0.000 1.167 106 A CA 0.638 52.668 52.037 -0.012 0.000 0.698 106 A CB -0.055 18.937 19.000 -0.012 0.000 0.779 106 A HN 0.488 nan 8.150 nan 0.000 0.475 107 R N -0.254 120.238 120.500 -0.013 0.000 2.590 107 R HA 0.385 4.725 4.340 -0.000 0.000 0.274 107 R C -0.603 175.690 176.300 -0.012 0.000 1.061 107 R CA 0.189 56.282 56.100 -0.013 0.000 1.081 107 R CB 0.428 30.719 30.300 -0.015 0.000 0.984 107 R HN 0.166 nan 8.270 nan 0.000 0.448 108 V N -0.105 119.803 119.914 -0.010 0.000 3.202 108 V HA 0.214 4.334 4.120 -0.000 0.000 0.306 108 V C -0.120 175.969 176.094 -0.009 0.000 1.283 108 V CA -1.282 61.012 62.300 -0.010 0.000 1.065 108 V CB 1.693 33.511 31.823 -0.008 0.000 1.079 108 V HN 0.418 nan 8.190 nan 0.000 0.448 109 V N 2.136 122.045 119.914 -0.009 0.000 2.425 109 V HA 0.091 4.211 4.120 -0.000 0.000 0.276 109 V C 0.753 176.843 176.094 -0.007 0.000 1.017 109 V CA 0.339 62.634 62.300 -0.008 0.000 1.062 109 V CB 0.265 32.083 31.823 -0.008 0.000 0.997 109 V HN 1.011 nan 8.190 nan 0.000 0.476 110 E N 6.930 127.127 120.200 -0.005 0.000 2.415 110 E HA 0.024 4.374 4.350 -0.000 0.000 0.263 110 E C 0.602 177.199 176.600 -0.004 0.000 0.995 110 E CA -0.716 55.682 56.400 -0.004 0.000 0.915 110 E CB 0.516 30.216 29.700 0.000 0.000 0.951 110 E HN 0.544 nan 8.360 nan 0.000 0.449 111 R N 3.447 123.942 120.500 -0.008 0.000 2.644 111 R HA -0.101 4.239 4.340 -0.000 0.000 0.265 111 R C -0.073 176.224 176.300 -0.005 0.000 0.985 111 R CA 0.468 56.560 56.100 -0.013 0.000 1.097 111 R CB 0.470 30.755 30.300 -0.025 0.000 0.931 111 R HN 0.580 nan 8.270 nan 0.000 0.419 112 K N 4.153 124.549 120.400 -0.006 0.000 2.310 112 K HA 0.039 4.359 4.320 -0.000 0.000 0.290 112 K C -0.646 175.959 176.600 0.008 0.000 1.077 112 K CA -0.244 56.048 56.287 0.010 0.000 0.922 112 K CB 0.420 32.926 32.500 0.010 0.000 1.057 112 K HN 0.257 nan 8.250 nan 0.000 0.479 113 K N 3.455 123.880 120.400 0.043 0.000 2.168 113 K HA 0.099 4.419 4.320 -0.000 0.000 0.258 113 K C 0.014 176.729 176.600 0.192 0.000 1.010 113 K CA -0.201 56.136 56.287 0.084 0.000 0.929 113 K CB 0.095 32.698 32.500 0.172 0.000 0.998 113 K HN 0.426 nan 8.250 nan 0.000 0.479 114 Y N -1.217 119.087 120.300 0.007 0.000 2.459 114 Y HA 0.189 4.739 4.550 -0.000 0.000 0.349 114 Y C 1.590 177.495 175.900 0.008 0.000 1.266 114 Y CA -0.644 57.461 58.100 0.009 0.000 1.483 114 Y CB -0.029 38.433 38.460 0.004 0.000 1.362 114 Y HN 0.730 nan 8.280 nan 0.000 0.628 115 G N 0.615 109.495 108.800 0.134 0.000 2.494 115 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.252 115 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.252 115 G C 0.275 175.177 174.900 0.004 0.000 1.025 115 G CA 0.761 45.855 45.100 -0.010 0.000 0.638 115 G HN 0.514 nan 8.290 nan 0.000 0.544 116 K N -0.165 120.278 120.400 0.071 0.000 2.126 116 K HA 0.506 4.826 4.320 -0.000 0.000 0.257 116 K C 0.881 177.577 176.600 0.159 0.000 1.007 116 K CA -0.728 55.603 56.287 0.074 0.000 0.928 116 K CB 0.678 33.226 32.500 0.080 0.000 1.013 116 K HN 0.216 nan 8.250 nan 0.000 0.473 117 H N 0.786 119.862 119.070 0.010 0.000 2.535 117 H HA 0.162 4.718 4.556 -0.000 0.000 0.273 117 H C 0.097 175.432 175.328 0.013 0.000 0.983 117 H CA 1.015 57.068 56.048 0.009 0.000 1.238 117 H CB 0.507 30.270 29.762 0.002 0.000 1.412 117 H HN 0.468 nan 8.280 nan 0.000 0.562 118 K N -2.239 118.233 120.400 0.120 0.000 3.109 118 K HA 0.310 4.630 4.320 -0.000 0.000 0.115 118 K C 0.104 176.733 176.600 0.048 0.000 0.976 118 K CA 0.602 56.924 56.287 0.059 0.000 1.044 118 K CB -0.040 32.494 32.500 0.057 0.000 0.724 118 K HN 0.137 nan 8.250 nan 0.000 0.350 119 A N 0.262 123.115 122.820 0.055 0.000 1.254 119 A HA -0.260 4.060 4.320 -0.000 0.000 0.221 119 A C 1.096 178.705 177.584 0.042 0.000 0.750 119 A CA 1.058 53.120 52.037 0.042 0.000 1.097 119 A CB -1.058 17.957 19.000 0.025 0.000 1.470 119 A HN 0.180 nan 8.150 nan 0.000 0.723 120 R N -0.453 120.069 120.500 0.036 0.000 2.142 120 R HA 0.180 4.520 4.340 -0.000 0.000 0.204 120 R C 1.020 177.339 176.300 0.032 0.000 1.059 120 R CA 0.244 56.362 56.100 0.029 0.000 1.055 120 R CB -0.345 29.968 30.300 0.021 0.000 0.976 120 R HN 0.588 nan 8.270 nan 0.000 0.483 121 R N 2.231 122.760 120.500 0.049 0.000 2.500 121 R HA -0.002 4.338 4.340 -0.000 0.000 0.281 121 R C -0.666 175.658 176.300 0.039 0.000 0.953 121 R CA 0.399 56.536 56.100 0.062 0.000 1.108 121 R CB 0.078 30.450 30.300 0.119 0.000 0.901 121 R HN 0.169 nan 8.270 nan 0.000 0.410 122 A N 7.128 129.939 122.820 -0.015 0.000 2.340 122 A HA 0.647 4.967 4.320 -0.000 0.000 0.331 122 A C -2.208 175.261 177.584 -0.192 0.000 1.140 122 A CA -1.554 50.428 52.037 -0.093 0.000 0.801 122 A CB 1.079 20.024 19.000 -0.092 0.000 1.234 122 A HN 0.562 nan 8.150 nan 0.000 0.469 123 P HA 0.218 nan 4.420 nan 0.000 0.275 123 P C -0.912 176.242 177.300 -0.242 0.000 1.228 123 P CA -0.069 62.785 63.100 -0.409 0.000 0.786 123 P CB 0.750 32.209 31.700 -0.401 0.000 0.927 124 Q N 2.446 122.167 119.800 -0.132 0.000 2.226 124 Q HA 0.483 4.823 4.340 -0.000 0.000 0.256 124 Q C -0.669 175.422 176.000 0.152 0.000 0.962 124 Q CA -0.706 55.122 55.803 0.041 0.000 0.887 124 Q CB 1.333 30.115 28.738 0.074 0.000 1.282 124 Q HN 0.629 nan 8.270 nan 0.000 0.449 125 Y N -0.788 119.487 120.300 -0.041 0.000 3.224 125 Y HA 0.817 5.367 4.550 -0.000 0.000 0.301 125 Y C -0.191 175.696 175.900 -0.022 0.000 1.663 125 Y CA -0.866 57.215 58.100 -0.031 0.000 0.995 125 Y CB 0.828 39.269 38.460 -0.031 0.000 1.381 125 Y HN 0.819 nan 8.280 nan 0.000 0.643 126 S N -0.406 115.254 115.700 -0.065 0.000 4.244 126 S HA 0.257 4.727 4.470 -0.000 0.000 0.239 126 S C -0.783 173.751 174.600 -0.110 0.000 1.097 126 S CA -1.006 57.161 58.200 -0.054 0.000 1.376 126 S CB -0.086 63.128 63.200 0.024 0.000 1.691 126 S HN 0.366 nan 8.310 nan 0.000 0.661 127 K N 2.783 123.150 120.400 -0.055 0.000 3.233 127 K HA 0.232 4.552 4.320 -0.000 0.000 0.283 127 K C 0.661 177.235 176.600 -0.043 0.000 1.209 127 K CA -0.217 56.038 56.287 -0.053 0.000 1.197 127 K CB -0.607 31.876 32.500 -0.027 0.000 1.431 127 K HN 0.431 nan 8.250 nan 0.000 0.326 128 R N 0.000 120.450 120.500 -0.083 0.000 2.786 128 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 128 R CA 0.000 56.052 56.100 -0.079 0.000 0.921 128 R CB 0.000 30.163 30.300 -0.228 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535