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 1xnq_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 0.000 176.515 176.600 -0.142 0.000 1.382 2 E CA 0.000 56.343 56.400 -0.095 0.000 0.976 2 E CB 0.000 29.629 29.700 -0.118 0.000 0.812 3 Q N -0.723 118.840 119.800 -0.395 0.000 2.594 3 Q HA 0.470 4.810 4.340 -0.000 0.000 0.278 3 Q C -1.984 173.614 176.000 -0.671 0.000 0.961 3 Q CA -0.579 55.047 55.803 -0.296 0.000 0.844 3 Q CB 1.421 30.096 28.738 -0.107 0.000 1.475 3 Q HN 0.042 nan 8.270 nan 0.000 0.389 4 Y N 0.488 120.974 120.300 0.309 0.000 2.615 4 Y HA 0.737 5.287 4.550 -0.000 0.000 0.341 4 Y C -1.390 174.778 175.900 0.445 0.000 1.089 4 Y CA -0.848 57.466 58.100 0.357 0.000 1.049 4 Y CB 2.057 40.757 38.460 0.400 0.000 1.296 4 Y HN 0.632 nan 8.280 nan 0.000 0.470 5 Y N -0.001 120.511 120.300 0.352 0.000 2.436 5 Y HA 0.739 5.289 4.550 -0.000 0.000 0.327 5 Y C -0.951 175.010 175.900 0.102 0.000 1.138 5 Y CA -1.071 57.150 58.100 0.203 0.000 1.042 5 Y CB 1.590 40.203 38.460 0.255 0.000 1.302 5 Y HN 0.788 nan 8.280 nan 0.000 0.439 6 G N 2.342 110.838 108.800 -0.506 0.000 2.644 6 G HA2 0.562 4.522 3.960 -0.000 0.000 0.307 6 G HA3 0.562 4.522 3.960 -0.000 0.000 0.307 6 G C -0.632 173.715 174.900 -0.920 0.000 1.250 6 G CA -0.320 44.482 45.100 -0.497 0.000 0.996 6 G HN 0.686 nan 8.290 nan 0.000 0.489 7 T N -0.770 113.475 114.554 -0.515 0.000 2.947 7 T HA 0.603 4.953 4.350 -0.000 0.000 0.180 7 T C 0.704 175.259 174.700 -0.241 0.000 0.750 7 T CA 0.805 62.659 62.100 -0.410 0.000 1.687 7 T CB -0.034 68.726 68.868 -0.179 0.000 2.488 7 T HN 2.062 nan 8.240 nan 0.000 0.417 8 G N 1.168 109.890 108.800 -0.130 0.000 3.367 8 G HA2 0.111 4.071 3.960 -0.000 0.000 0.686 8 G HA3 0.111 4.071 3.960 -0.000 0.000 0.686 8 G C -1.061 173.812 174.900 -0.045 0.000 1.146 8 G CA -0.924 44.128 45.100 -0.080 0.000 0.913 8 G HN 0.510 nan 8.290 nan 0.000 0.554 9 R N 0.340 120.828 120.500 -0.021 0.000 2.673 9 R HA 0.822 5.162 4.340 -0.000 0.000 0.281 9 R C -0.470 175.831 176.300 0.002 0.000 0.991 9 R CA -1.159 54.938 56.100 -0.005 0.000 0.896 9 R CB 2.061 32.361 30.300 0.000 0.000 1.201 9 R HN 0.659 nan 8.270 nan 0.000 0.457 10 R N 2.190 122.695 120.500 0.008 0.000 2.549 10 R HA 0.150 4.490 4.340 -0.000 0.000 0.291 10 R C -1.602 174.704 176.300 0.010 0.000 1.164 10 R CA -0.780 55.325 56.100 0.008 0.000 0.973 10 R CB 0.519 30.823 30.300 0.007 0.000 1.210 10 R HN 0.603 nan 8.270 nan 0.000 0.422 11 K N 3.841 124.246 120.400 0.008 0.000 4.007 11 K HA -0.272 4.048 4.320 -0.000 0.000 0.279 11 K C -0.586 176.022 176.600 0.014 0.000 0.919 11 K CA 1.493 57.785 56.287 0.009 0.000 0.800 11 K CB -0.656 31.847 32.500 0.005 0.000 1.572 11 K HN 0.922 nan 8.250 nan 0.000 0.443 12 E N -2.660 117.549 120.200 0.016 0.000 3.413 12 E HA -0.226 4.124 4.350 -0.000 0.000 0.300 12 E C -0.942 175.673 176.600 0.026 0.000 0.891 12 E CA 1.439 57.851 56.400 0.020 0.000 1.050 12 E CB -1.149 28.563 29.700 0.020 0.000 1.534 12 E HN 0.739 nan 8.360 nan 0.000 0.436 13 A N -0.558 122.277 122.820 0.025 0.000 2.365 13 A HA 0.791 5.111 4.320 -0.000 0.000 0.318 13 A C -0.657 176.942 177.584 0.024 0.000 1.091 13 A CA -0.110 51.947 52.037 0.033 0.000 0.763 13 A CB 1.914 20.938 19.000 0.041 0.000 1.248 13 A HN 0.331 nan 8.150 nan 0.000 0.442 14 V N 0.121 120.050 119.914 0.026 0.000 2.760 14 V HA 0.842 4.962 4.120 -0.000 0.000 0.309 14 V C -0.110 175.983 176.094 -0.001 0.000 1.077 14 V CA -0.232 62.074 62.300 0.008 0.000 0.910 14 V CB 1.687 33.518 31.823 0.013 0.000 1.008 14 V HN 1.610 nan 8.190 nan 0.000 0.424 15 A N 3.779 126.577 122.820 -0.037 0.000 2.408 15 A HA 0.870 5.190 4.320 -0.000 0.000 0.295 15 A C -0.761 176.728 177.584 -0.159 0.000 1.040 15 A CA -0.841 51.155 52.037 -0.070 0.000 0.707 15 A CB 1.379 20.357 19.000 -0.038 0.000 1.235 15 A HN 0.837 nan 8.150 nan 0.000 0.418 16 R N 0.811 121.200 120.500 -0.184 0.000 2.265 16 R HA 0.543 4.883 4.340 -0.000 0.000 0.314 16 R C -0.756 175.227 176.300 -0.529 0.000 1.053 16 R CA -0.269 55.646 56.100 -0.308 0.000 0.931 16 R CB 1.316 31.538 30.300 -0.130 0.000 1.024 16 R HN 0.338 nan 8.270 nan 0.000 0.457 17 V N 4.782 124.289 119.914 -0.679 0.000 2.409 17 V HA 0.393 4.513 4.120 -0.000 0.000 0.291 17 V C -0.798 175.103 176.094 -0.322 0.000 1.020 17 V CA -0.626 61.400 62.300 -0.457 0.000 0.848 17 V CB 0.866 32.509 31.823 -0.300 0.000 0.990 17 V HN 0.620 nan 8.190 nan 0.000 0.430 18 F N 5.008 125.088 119.950 0.217 0.000 2.311 18 F HA 0.463 4.990 4.527 -0.000 0.000 0.371 18 F C 0.507 176.456 175.800 0.248 0.000 1.083 18 F CA -0.594 57.584 58.000 0.296 0.000 1.113 18 F CB 1.040 40.228 39.000 0.312 0.000 1.349 18 F HN 0.277 nan 8.300 nan 0.000 0.470 19 L N 5.240 126.720 121.223 0.427 0.000 2.437 19 L HA 0.265 4.605 4.340 -0.000 0.000 0.243 19 L C 0.614 177.813 176.870 0.549 0.000 1.346 19 L CA -0.130 54.972 54.840 0.437 0.000 1.233 19 L CB -0.725 41.546 42.059 0.354 0.000 1.436 19 L HN 0.528 nan 8.230 nan 0.000 0.416 20 R N 1.276 121.997 120.500 0.368 0.000 2.615 20 R HA 0.312 4.652 4.340 -0.000 0.000 0.270 20 R C -2.357 174.003 176.300 0.100 0.000 1.081 20 R CA -1.848 54.387 56.100 0.224 0.000 1.154 20 R CB -0.069 30.311 30.300 0.133 0.000 1.063 20 R HN 0.055 nan 8.270 nan 0.000 0.519 21 P HA 0.192 nan 4.420 nan 0.000 0.276 21 P C -0.353 176.909 177.300 -0.064 0.000 1.230 21 P CA 0.076 63.074 63.100 -0.169 0.000 0.776 21 P CB 1.238 32.838 31.700 -0.166 0.000 0.888 22 G N 1.764 110.531 108.800 -0.055 0.000 2.428 22 G HA2 0.010 3.970 3.960 -0.000 0.000 0.305 22 G HA3 0.010 3.970 3.960 -0.000 0.000 0.305 22 G C 0.326 175.227 174.900 0.001 0.000 1.260 22 G CA -0.427 44.666 45.100 -0.012 0.000 0.853 22 G HN 0.432 nan 8.290 nan 0.000 0.480 23 N N -0.595 118.113 118.700 0.014 0.000 2.223 23 N HA 0.157 4.897 4.740 -0.000 0.000 0.185 23 N C 1.418 176.944 175.510 0.026 0.000 1.016 23 N CA 1.707 54.767 53.050 0.017 0.000 0.863 23 N CB -0.041 38.458 38.487 0.019 0.000 0.983 23 N HN 1.706 nan 8.380 nan 0.000 0.429 24 G N 0.693 109.515 108.800 0.037 0.000 2.155 24 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.135 24 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.135 24 G C -0.795 174.119 174.900 0.024 0.000 1.023 24 G CA -0.500 44.622 45.100 0.037 0.000 0.688 24 G HN 0.274 nan 8.290 nan 0.000 0.499 25 K N 0.194 120.618 120.400 0.039 0.000 2.174 25 K HA 0.661 4.981 4.320 -0.000 0.000 0.275 25 K C -0.076 176.556 176.600 0.052 0.000 1.015 25 K CA -0.622 55.694 56.287 0.047 0.000 0.933 25 K CB 2.447 34.981 32.500 0.055 0.000 1.025 25 K HN 0.074 nan 8.250 nan 0.000 0.463 26 V N 1.789 121.733 119.914 0.050 0.000 2.656 26 V HA 0.354 4.474 4.120 -0.000 0.000 0.307 26 V C -0.300 175.861 176.094 0.111 0.000 1.051 26 V CA -0.832 61.495 62.300 0.045 0.000 0.893 26 V CB 2.029 33.787 31.823 -0.107 0.000 0.999 26 V HN 0.803 nan 8.190 nan 0.000 0.426 27 T N 3.223 117.845 114.554 0.114 0.000 2.908 27 T HA 0.778 5.128 4.350 -0.000 0.000 0.290 27 T C -0.773 173.894 174.700 -0.055 0.000 1.034 27 T CA -0.546 61.609 62.100 0.092 0.000 1.010 27 T CB 1.889 70.902 68.868 0.243 0.000 1.068 27 T HN 0.931 nan 8.240 nan 0.000 0.481 28 V N 0.393 120.212 119.914 -0.159 0.000 2.624 28 V HA 0.509 4.629 4.120 -0.000 0.000 0.294 28 V C -0.431 175.381 176.094 -0.471 0.000 1.077 28 V CA -1.310 60.770 62.300 -0.365 0.000 0.905 28 V CB 0.791 32.338 31.823 -0.460 0.000 1.025 28 V HN 0.855 nan 8.190 nan 0.000 0.440 29 N N 3.288 121.765 118.700 -0.373 0.000 2.725 29 N HA -0.133 4.607 4.740 -0.000 0.000 0.249 29 N C 1.302 176.731 175.510 -0.135 0.000 1.103 29 N CA 2.507 55.401 53.050 -0.260 0.000 0.707 29 N CB -1.165 37.087 38.487 -0.390 0.000 1.043 29 N HN 2.110 nan 8.380 nan 0.000 0.553 30 G N -1.155 107.618 108.800 -0.046 0.000 4.890 30 G HA2 -0.400 3.561 3.960 -0.000 0.000 0.221 30 G HA3 -0.400 3.561 3.960 -0.000 0.000 0.221 30 G C -0.072 174.830 174.900 0.003 0.000 1.472 30 G CA 0.227 45.349 45.100 0.036 0.000 0.962 30 G HN 0.541 nan 8.290 nan 0.000 0.671 31 Q N 1.844 121.622 119.800 -0.035 0.000 2.375 31 Q HA 0.132 4.472 4.340 -0.000 0.000 0.344 31 Q C 0.149 176.149 176.000 -0.000 0.000 1.169 31 Q CA 0.797 56.594 55.803 -0.010 0.000 1.035 31 Q CB 0.311 29.056 28.738 0.011 0.000 1.222 31 Q HN 0.591 nan 8.270 nan 0.000 0.412 32 D N 0.587 121.011 120.400 0.040 0.000 2.399 32 D HA -0.077 4.563 4.640 -0.000 0.000 0.241 32 D C 0.572 176.935 176.300 0.105 0.000 1.133 32 D CA -0.034 54.017 54.000 0.084 0.000 0.890 32 D CB 0.547 41.400 40.800 0.088 0.000 1.201 32 D HN 0.465 nan 8.370 nan 0.000 0.432 33 F N 4.394 124.343 119.950 -0.002 0.000 2.063 33 F HA -0.339 4.188 4.527 -0.000 0.000 0.297 33 F C 1.786 177.626 175.800 0.066 0.000 1.099 33 F CA 1.954 59.965 58.000 0.018 0.000 1.220 33 F CB -0.230 38.829 39.000 0.098 0.000 0.972 33 F HN 0.470 nan 8.300 nan 0.000 0.487 34 N N -0.078 118.676 118.700 0.090 0.000 2.331 34 N HA -0.149 4.591 4.740 -0.000 0.000 0.180 34 N C 1.742 177.237 175.510 -0.024 0.000 1.019 34 N CA 1.207 54.254 53.050 -0.005 0.000 0.881 34 N CB -0.391 38.151 38.487 0.092 0.000 0.972 34 N HN 0.394 nan 8.380 nan 0.000 0.435 35 E N 0.581 120.782 120.200 0.002 0.000 2.107 35 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 35 E C 1.717 178.309 176.600 -0.015 0.000 0.982 35 E CA 0.685 57.087 56.400 0.003 0.000 0.809 35 E CB -0.242 29.474 29.700 0.027 0.000 0.756 35 E HN 0.328 nan 8.360 nan 0.000 0.459 36 Y N 0.031 120.178 120.300 -0.254 0.000 2.114 36 Y HA 0.022 4.572 4.550 -0.000 0.000 0.284 36 Y C 0.705 176.405 175.900 -0.334 0.000 1.119 36 Y CA 1.252 59.121 58.100 -0.385 0.000 1.108 36 Y CB -0.370 37.672 38.460 -0.697 0.000 0.995 36 Y HN -0.025 nan 8.280 nan 0.000 0.491 37 F N 2.227 122.044 119.950 -0.223 0.000 2.705 37 F HA 0.082 4.609 4.527 -0.000 0.000 0.355 37 F C 0.825 176.480 175.800 -0.242 0.000 1.172 37 F CA -0.483 57.312 58.000 -0.341 0.000 1.332 37 F CB -0.479 38.261 39.000 -0.433 0.000 1.621 37 F HN 0.011 nan 8.300 nan 0.000 0.605 38 Q N 2.306 122.067 119.800 -0.065 0.000 2.575 38 Q HA -0.038 4.302 4.340 -0.000 0.000 0.277 38 Q C 0.767 176.747 176.000 -0.033 0.000 1.334 38 Q CA 0.473 56.248 55.803 -0.047 0.000 0.972 38 Q CB -0.321 28.384 28.738 -0.055 0.000 1.473 38 Q HN 0.798 nan 8.270 nan 0.000 0.505 39 G N 3.246 112.032 108.800 -0.024 0.000 2.402 39 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.206 39 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.206 39 G C -0.285 174.593 174.900 -0.036 0.000 0.637 39 G CA -0.120 44.965 45.100 -0.024 0.000 0.974 39 G HN 0.597 nan 8.290 nan 0.000 0.308 40 L N 3.493 124.686 121.223 -0.049 0.000 2.490 40 L HA 0.141 4.481 4.340 -0.000 0.000 0.261 40 L C 1.760 178.584 176.870 -0.076 0.000 1.232 40 L CA -1.179 53.619 54.840 -0.069 0.000 0.892 40 L CB 0.963 42.962 42.059 -0.100 0.000 1.085 40 L HN 0.380 nan 8.230 nan 0.000 0.491 41 V N 0.808 120.693 119.914 -0.048 0.000 2.408 41 V HA -0.511 3.609 4.120 -0.000 0.000 0.231 41 V C 2.512 178.578 176.094 -0.047 0.000 1.017 41 V CA 2.989 65.267 62.300 -0.037 0.000 1.102 41 V CB -0.811 30.993 31.823 -0.032 0.000 0.904 41 V HN 0.845 nan 8.190 nan 0.000 0.489 42 R N -0.391 120.071 120.500 -0.064 0.000 2.159 42 R HA -0.324 4.016 4.340 -0.000 0.000 0.252 42 R C 2.355 178.601 176.300 -0.090 0.000 1.144 42 R CA 2.223 58.280 56.100 -0.072 0.000 0.961 42 R CB -0.914 29.330 30.300 -0.092 0.000 0.877 42 R HN 0.712 nan 8.270 nan 0.000 0.444 43 A N 0.203 122.918 122.820 -0.176 0.000 1.886 43 A HA -0.350 3.970 4.320 -0.000 0.000 0.240 43 A C 2.195 179.790 177.584 0.019 0.000 1.875 43 A CA 2.753 54.636 52.037 -0.256 0.000 0.760 43 A CB -1.402 17.406 19.000 -0.321 0.000 0.849 43 A HN 0.252 nan 8.150 nan 0.000 0.505 44 V N -0.333 119.638 119.914 0.094 0.000 2.353 44 V HA -0.388 3.732 4.120 -0.000 0.000 0.260 44 V C 2.902 179.076 176.094 0.134 0.000 1.091 44 V CA 2.732 65.142 62.300 0.184 0.000 1.088 44 V CB -1.876 30.007 31.823 0.100 0.000 0.672 44 V HN 0.856 nan 8.190 nan 0.000 0.455 45 A N 0.244 123.103 122.820 0.065 0.000 1.873 45 A HA -0.327 3.993 4.320 -0.000 0.000 0.219 45 A C 2.534 180.142 177.584 0.041 0.000 1.269 45 A CA 3.706 55.770 52.037 0.044 0.000 0.671 45 A CB -1.428 17.581 19.000 0.015 0.000 0.842 45 A HN 0.931 nan 8.150 nan 0.000 0.460 46 A N -0.284 122.572 122.820 0.060 0.000 1.886 46 A HA -0.284 4.036 4.320 -0.000 0.000 0.240 46 A C 1.813 179.353 177.584 -0.074 0.000 1.875 46 A CA 2.349 54.411 52.037 0.042 0.000 0.760 46 A CB -1.391 17.736 19.000 0.212 0.000 0.849 46 A HN 0.897 nan 8.150 nan 0.000 0.505 47 L N -0.657 120.502 121.223 -0.106 0.000 2.713 47 L HA 0.071 4.411 4.340 -0.000 0.000 0.245 47 L C 1.780 178.530 176.870 -0.201 0.000 1.169 47 L CA 0.629 55.344 54.840 -0.208 0.000 0.962 47 L CB -0.620 41.284 42.059 -0.257 0.000 1.161 47 L HN 0.472 nan 8.230 nan 0.000 0.427 48 E N 1.912 122.001 120.200 -0.186 0.000 2.077 48 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 48 E C -0.385 175.970 176.600 -0.409 0.000 0.989 48 E CA 1.294 57.587 56.400 -0.178 0.000 0.800 48 E CB -0.761 28.937 29.700 -0.003 0.000 0.746 48 E HN 0.314 nan 8.360 nan 0.000 0.452 49 P HA -0.190 nan 4.420 nan 0.000 0.215 49 P C 1.440 178.431 177.300 -0.515 0.000 1.153 49 P CA 1.284 63.840 63.100 -0.906 0.000 0.853 49 P CB -0.039 31.142 31.700 -0.865 0.000 0.788 50 L N -0.221 120.748 121.223 -0.422 0.000 1.955 50 L HA -0.139 4.201 4.340 -0.000 0.000 0.213 50 L C 2.917 179.629 176.870 -0.263 0.000 1.072 50 L CA 1.780 56.406 54.840 -0.358 0.000 0.755 50 L CB -0.952 40.929 42.059 -0.296 0.000 0.888 50 L HN -0.157 nan 8.230 nan 0.000 0.432 51 R N -0.096 120.287 120.500 -0.195 0.000 2.371 51 R HA -0.118 4.222 4.340 -0.000 0.000 0.226 51 R C 1.599 177.835 176.300 -0.106 0.000 1.132 51 R CA 0.794 56.822 56.100 -0.120 0.000 1.027 51 R CB -0.335 29.918 30.300 -0.078 0.000 0.848 51 R HN 0.384 nan 8.270 nan 0.000 0.479 52 A N 0.186 122.914 122.820 -0.154 0.000 2.387 52 A HA 0.115 4.435 4.320 -0.000 0.000 0.234 52 A C 1.204 178.692 177.584 -0.160 0.000 1.253 52 A CA 0.059 52.037 52.037 -0.098 0.000 0.894 52 A CB 0.606 19.593 19.000 -0.022 0.000 0.963 52 A HN 0.176 nan 8.150 nan 0.000 0.508 53 V N -5.243 114.528 119.914 -0.239 0.000 3.265 53 V HA 0.309 4.429 4.120 -0.000 0.000 0.346 53 V C -0.107 175.871 176.094 -0.195 0.000 1.447 53 V CA 0.290 62.396 62.300 -0.324 0.000 1.179 53 V CB -0.389 31.000 31.823 -0.724 0.000 1.103 53 V HN 0.192 nan 8.190 nan 0.000 0.530 54 D N 0.198 120.528 120.400 -0.115 0.000 3.059 54 D HA -0.241 4.399 4.640 -0.000 0.000 0.213 54 D C 1.263 177.549 176.300 -0.023 0.000 1.144 54 D CA 1.677 55.649 54.000 -0.048 0.000 0.975 54 D CB -1.127 39.669 40.800 -0.006 0.000 1.125 54 D HN 0.941 nan 8.370 nan 0.000 0.412 55 A N -0.293 122.487 122.820 -0.068 0.000 3.789 55 A HA 0.509 4.829 4.320 -0.000 0.000 0.163 55 A C 1.846 179.430 177.584 -0.000 0.000 1.580 55 A CA 1.290 53.334 52.037 0.012 0.000 0.919 55 A CB -0.430 18.479 19.000 -0.152 0.000 1.117 55 A HN 0.633 nan 8.150 nan 0.000 0.453 56 L N -3.561 117.631 121.223 -0.052 0.000 4.060 56 L HA -0.296 4.044 4.340 -0.000 0.000 0.053 56 L C 1.709 178.593 176.870 0.023 0.000 4.128 56 L CA 1.676 56.487 54.840 -0.049 0.000 0.832 56 L CB -1.410 40.616 42.059 -0.055 0.000 3.418 56 L HN 0.789 nan 8.230 nan 0.000 0.958 57 G N -0.603 108.215 108.800 0.029 0.000 2.448 57 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.218 57 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.218 57 G C 1.208 176.145 174.900 0.063 0.000 1.135 57 G CA 0.749 45.872 45.100 0.038 0.000 0.784 57 G HN 0.466 nan 8.290 nan 0.000 0.543 58 R N -0.484 120.075 120.500 0.098 0.000 2.103 58 R HA -0.034 4.306 4.340 -0.000 0.000 0.242 58 R C 1.070 177.395 176.300 0.042 0.000 1.142 58 R CA 0.731 56.884 56.100 0.089 0.000 0.960 58 R CB -0.540 29.863 30.300 0.172 0.000 0.858 58 R HN 0.383 nan 8.270 nan 0.000 0.439 59 F N -0.233 119.677 119.950 -0.067 0.000 2.317 59 F HA 0.280 4.807 4.527 -0.000 0.000 0.266 59 F C 0.576 176.362 175.800 -0.024 0.000 0.913 59 F CA -0.496 57.468 58.000 -0.059 0.000 1.117 59 F CB 0.348 39.294 39.000 -0.090 0.000 1.980 59 F HN -0.122 nan 8.300 nan 0.000 0.600 60 D N -0.814 119.739 120.400 0.254 0.000 2.687 60 D HA 0.412 5.052 4.640 -0.000 0.000 0.213 60 D C -1.984 174.428 176.300 0.186 0.000 1.218 60 D CA -0.242 53.847 54.000 0.148 0.000 0.768 60 D CB 1.435 42.294 40.800 0.098 0.000 1.855 60 D HN 0.644 nan 8.370 nan 0.000 0.508 61 A N 3.003 125.908 122.820 0.142 0.000 2.359 61 A HA 0.545 4.865 4.320 -0.000 0.000 0.303 61 A C -1.710 176.005 177.584 0.218 0.000 1.066 61 A CA -0.695 51.447 52.037 0.176 0.000 0.730 61 A CB 1.074 20.116 19.000 0.070 0.000 1.211 61 A HN 0.432 nan 8.150 nan 0.000 0.439 62 Y N 3.399 123.822 120.300 0.204 0.000 2.326 62 Y HA 0.731 5.281 4.550 -0.000 0.000 0.337 62 Y C -0.767 175.288 175.900 0.259 0.000 1.023 62 Y CA -1.010 57.220 58.100 0.216 0.000 1.143 62 Y CB 0.623 39.231 38.460 0.247 0.000 1.183 62 Y HN 0.556 nan 8.280 nan 0.000 0.485 63 I N 4.970 125.281 120.570 -0.432 0.000 2.730 63 I HA 0.427 4.597 4.170 -0.000 0.000 0.298 63 I C -0.739 175.067 176.117 -0.519 0.000 1.089 63 I CA -0.844 60.218 61.300 -0.396 0.000 1.041 63 I CB 2.667 40.560 38.000 -0.178 0.000 1.235 63 I HN 0.504 nan 8.210 nan 0.000 0.423 64 T N 4.162 118.508 114.554 -0.347 0.000 2.841 64 T HA 0.501 4.851 4.350 -0.000 0.000 0.285 64 T C -1.144 173.468 174.700 -0.148 0.000 0.991 64 T CA -0.488 61.468 62.100 -0.240 0.000 0.966 64 T CB 2.001 70.802 68.868 -0.112 0.000 0.962 64 T HN 0.311 nan 8.240 nan 0.000 0.438 65 V N 4.459 124.291 119.914 -0.137 0.000 2.577 65 V HA 0.813 4.933 4.120 -0.000 0.000 0.303 65 V C -1.030 175.062 176.094 -0.003 0.000 1.042 65 V CA -0.716 61.558 62.300 -0.043 0.000 0.872 65 V CB 1.631 33.469 31.823 0.024 0.000 0.998 65 V HN 0.827 nan 8.190 nan 0.000 0.423 66 R N 4.603 125.121 120.500 0.029 0.000 2.584 66 R HA 0.664 5.004 4.340 -0.000 0.000 0.276 66 R C -0.520 175.811 176.300 0.052 0.000 1.046 66 R CA 0.245 56.372 56.100 0.045 0.000 0.906 66 R CB 1.933 32.251 30.300 0.029 0.000 1.215 66 R HN 1.672 nan 8.270 nan 0.000 0.449 67 G N 1.602 110.439 108.800 0.061 0.000 3.434 67 G HA2 0.334 4.294 3.960 -0.000 0.000 0.686 67 G HA3 0.334 4.294 3.960 -0.000 0.000 0.686 67 G C 0.135 175.069 174.900 0.056 0.000 1.099 67 G CA -0.292 44.839 45.100 0.052 0.000 0.931 67 G HN 1.329 nan 8.290 nan 0.000 0.520 68 G N 0.499 109.328 108.800 0.048 0.000 2.594 68 G HA2 0.587 4.547 3.960 -0.000 0.000 0.217 68 G HA3 0.587 4.547 3.960 -0.000 0.000 0.217 68 G C 0.853 175.779 174.900 0.043 0.000 1.163 68 G CA 0.975 46.101 45.100 0.042 0.000 1.074 68 G HN 2.792 nan 8.290 nan 0.000 0.589 69 G N -1.002 107.823 108.800 0.041 0.000 2.659 69 G HA2 0.620 4.580 3.960 -0.000 0.000 0.296 69 G HA3 0.620 4.580 3.960 -0.000 0.000 0.296 69 G C 0.462 175.385 174.900 0.038 0.000 1.369 69 G CA 0.497 45.614 45.100 0.029 0.000 0.937 69 G HN 0.691 nan 8.290 nan 0.000 0.485 70 K N 0.479 120.895 120.400 0.027 0.000 2.228 70 K HA -0.186 4.134 4.320 -0.000 0.000 0.205 70 K C 2.544 179.112 176.600 -0.053 0.000 1.045 70 K CA 1.651 57.965 56.287 0.044 0.000 0.931 70 K CB 0.014 32.510 32.500 -0.008 0.000 0.727 70 K HN 0.380 nan 8.250 nan 0.000 0.458 71 S N 0.246 115.908 115.700 -0.063 0.000 2.338 71 S HA -0.092 4.378 4.470 -0.000 0.000 0.218 71 S C 2.158 176.719 174.600 -0.065 0.000 1.032 71 S CA 1.485 59.630 58.200 -0.092 0.000 0.999 71 S CB -0.447 62.715 63.200 -0.063 0.000 0.905 71 S HN 0.476 nan 8.310 nan 0.000 0.439 72 G N 0.743 109.531 108.800 -0.021 0.000 2.418 72 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.217 72 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.217 72 G C 1.442 176.353 174.900 0.019 0.000 1.158 72 G CA 0.831 45.931 45.100 -0.002 0.000 0.771 72 G HN 0.643 nan 8.290 nan 0.000 0.545 73 Q N -0.102 119.733 119.800 0.060 0.000 2.112 73 Q HA -0.097 4.243 4.340 -0.000 0.000 0.206 73 Q C 2.596 178.658 176.000 0.103 0.000 0.987 73 Q CA 1.205 57.088 55.803 0.134 0.000 0.858 73 Q CB -0.293 28.618 28.738 0.288 0.000 0.905 73 Q HN 0.528 nan 8.270 nan 0.000 0.420 74 I N 1.146 121.695 120.570 -0.036 0.000 2.264 74 I HA -0.275 3.895 4.170 -0.000 0.000 0.248 74 I C 1.641 177.733 176.117 -0.041 0.000 1.111 74 I CA 1.089 62.299 61.300 -0.150 0.000 1.382 74 I CB -0.328 37.454 38.000 -0.363 0.000 1.060 74 I HN 0.206 nan 8.210 nan 0.000 0.418 75 D N 0.911 121.295 120.400 -0.027 0.000 2.149 75 D HA -0.076 4.564 4.640 -0.000 0.000 0.201 75 D C 2.245 178.551 176.300 0.010 0.000 0.972 75 D CA 1.349 55.349 54.000 -0.001 0.000 0.835 75 D CB 0.041 40.839 40.800 -0.002 0.000 0.966 75 D HN 0.327 nan 8.370 nan 0.000 0.476 76 A N 1.408 124.235 122.820 0.013 0.000 1.855 76 A HA -0.129 4.191 4.320 -0.000 0.000 0.215 76 A C 2.362 179.939 177.584 -0.011 0.000 1.191 76 A CA 0.784 52.823 52.037 0.004 0.000 0.613 76 A CB -0.848 18.160 19.000 0.014 0.000 0.829 76 A HN 0.135 nan 8.150 nan 0.000 0.442 77 I N -0.306 120.279 120.570 0.025 0.000 2.236 77 I HA -0.294 3.876 4.170 -0.000 0.000 0.249 77 I C 2.535 178.635 176.117 -0.028 0.000 1.102 77 I CA 1.714 63.028 61.300 0.023 0.000 1.365 77 I CB -0.210 37.884 38.000 0.156 0.000 1.051 77 I HN 0.319 nan 8.210 nan 0.000 0.420 78 K N 0.954 121.344 120.400 -0.018 0.000 2.365 78 K HA -0.111 4.209 4.320 -0.000 0.000 0.199 78 K C 2.021 178.575 176.600 -0.077 0.000 1.045 78 K CA 0.931 57.183 56.287 -0.057 0.000 0.962 78 K CB 0.070 32.567 32.500 -0.005 0.000 0.759 78 K HN 0.376 nan 8.250 nan 0.000 0.469 79 L N -0.420 120.773 121.223 -0.050 0.000 2.127 79 L HA -0.014 4.326 4.340 -0.000 0.000 0.203 79 L C 2.213 179.019 176.870 -0.106 0.000 1.080 79 L CA 1.098 55.910 54.840 -0.048 0.000 0.768 79 L CB -0.562 41.479 42.059 -0.029 0.000 0.924 79 L HN 0.243 nan 8.230 nan 0.000 0.444 80 G N 0.565 109.278 108.800 -0.145 0.000 2.453 80 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.215 80 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.215 80 G C 1.471 176.250 174.900 -0.202 0.000 1.201 80 G CA 0.958 45.922 45.100 -0.226 0.000 0.784 80 G HN 0.350 nan 8.290 nan 0.000 0.545 81 I N 1.520 121.978 120.570 -0.187 0.000 2.381 81 I HA -0.256 3.914 4.170 -0.000 0.000 0.255 81 I C 3.069 179.044 176.117 -0.237 0.000 1.140 81 I CA 1.079 62.254 61.300 -0.207 0.000 1.404 81 I CB -0.103 37.763 38.000 -0.224 0.000 1.075 81 I HN 0.282 nan 8.210 nan 0.000 0.433 82 A N 0.172 122.861 122.820 -0.219 0.000 1.984 82 A HA -0.006 4.314 4.320 -0.000 0.000 0.214 82 A C 2.386 179.913 177.584 -0.095 0.000 1.173 82 A CA 0.514 52.426 52.037 -0.208 0.000 0.673 82 A CB -0.196 18.685 19.000 -0.199 0.000 0.830 82 A HN 0.240 nan 8.150 nan 0.000 0.453 83 R N -0.509 119.941 120.500 -0.084 0.000 2.062 83 R HA 0.069 4.409 4.340 -0.000 0.000 0.226 83 R C 2.516 178.811 176.300 -0.009 0.000 1.125 83 R CA 1.048 57.123 56.100 -0.042 0.000 0.966 83 R CB -0.322 29.933 30.300 -0.076 0.000 0.861 83 R HN 0.459 nan 8.270 nan 0.000 0.433 84 A N 1.345 124.139 122.820 -0.042 0.000 1.877 84 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 84 A C 1.955 179.610 177.584 0.117 0.000 1.186 84 A CA 1.097 53.175 52.037 0.069 0.000 0.620 84 A CB -0.613 18.420 19.000 0.054 0.000 0.822 84 A HN 0.247 nan 8.150 nan 0.000 0.443 85 L N -0.252 120.969 121.223 -0.003 0.000 2.556 85 L HA -0.102 4.238 4.340 -0.000 0.000 0.230 85 L C 1.834 178.839 176.870 0.226 0.000 1.163 85 L CA 1.471 56.310 54.840 -0.003 0.000 0.819 85 L CB -0.256 41.686 42.059 -0.196 0.000 0.939 85 L HN 0.173 nan 8.230 nan 0.000 0.452 86 V N -1.895 118.112 119.914 0.154 0.000 3.212 86 V HA -0.063 4.057 4.120 -0.000 0.000 0.244 86 V C 2.165 178.328 176.094 0.115 0.000 1.151 86 V CA 1.007 63.394 62.300 0.145 0.000 1.119 86 V CB 0.202 32.085 31.823 0.101 0.000 0.838 86 V HN 0.477 nan 8.190 nan 0.000 0.470 87 Q N -0.359 119.535 119.800 0.157 0.000 2.124 87 Q HA -0.246 4.094 4.340 -0.000 0.000 0.202 87 Q C 2.105 178.244 176.000 0.232 0.000 0.977 87 Q CA 2.239 58.161 55.803 0.199 0.000 0.850 87 Q CB -0.211 28.691 28.738 0.274 0.000 0.901 87 Q HN 0.727 nan 8.270 nan 0.000 0.429 88 Y N 1.303 121.645 120.300 0.069 0.000 2.118 88 Y HA -0.164 4.386 4.550 -0.000 0.000 0.260 88 Y C 0.435 176.210 175.900 -0.208 0.000 1.087 88 Y CA 1.793 59.696 58.100 -0.327 0.000 1.075 88 Y CB -0.345 37.783 38.460 -0.552 0.000 0.995 88 Y HN 0.129 nan 8.280 nan 0.000 0.475 89 N N 1.644 120.056 118.700 -0.480 0.000 2.469 89 N HA 0.258 4.998 4.740 -0.000 0.000 0.253 89 N C -2.291 173.077 175.510 -0.237 0.000 0.970 89 N CA -2.660 50.033 53.050 -0.595 0.000 0.940 89 N CB 1.591 39.506 38.487 -0.954 0.000 1.128 89 N HN 0.138 nan 8.380 nan 0.000 0.503 90 P HA 0.041 nan 4.420 nan 0.000 0.242 90 P C -0.475 176.818 177.300 -0.012 0.000 1.197 90 P CA 0.655 63.738 63.100 -0.027 0.000 0.765 90 P CB 0.421 32.109 31.700 -0.021 0.000 0.936 91 D N -1.627 118.727 120.400 -0.077 0.000 2.349 91 D HA -0.029 4.611 4.640 -0.000 0.000 0.224 91 D C 1.539 177.900 176.300 0.102 0.000 1.029 91 D CA 0.440 54.426 54.000 -0.023 0.000 0.879 91 D CB -0.623 40.128 40.800 -0.081 0.000 0.906 91 D HN 0.333 nan 8.370 nan 0.000 0.528 92 Y N 0.587 120.895 120.300 0.014 0.000 2.475 92 Y HA 0.009 4.559 4.550 -0.000 0.000 0.289 92 Y C 2.076 177.990 175.900 0.023 0.000 1.121 92 Y CA -0.093 58.020 58.100 0.022 0.000 1.257 92 Y CB 0.281 38.755 38.460 0.025 0.000 1.026 92 Y HN -0.092 nan 8.280 nan 0.000 0.555 93 R N 0.520 121.129 120.500 0.182 0.000 2.112 93 R HA -0.272 4.068 4.340 -0.000 0.000 0.242 93 R C 2.489 178.846 176.300 0.094 0.000 1.137 93 R CA 1.472 57.641 56.100 0.114 0.000 0.944 93 R CB -0.838 29.509 30.300 0.079 0.000 0.857 93 R HN 0.267 nan 8.270 nan 0.000 0.435 94 A N 1.338 124.211 122.820 0.087 0.000 2.054 94 A HA -0.245 4.075 4.320 -0.000 0.000 0.223 94 A C 1.891 179.512 177.584 0.061 0.000 1.169 94 A CA 1.647 53.723 52.037 0.065 0.000 0.655 94 A CB -0.276 18.762 19.000 0.064 0.000 0.812 94 A HN 0.150 nan 8.150 nan 0.000 0.462 95 K N -1.187 119.257 120.400 0.074 0.000 2.078 95 K HA 0.114 4.434 4.320 -0.000 0.000 0.203 95 K C 1.756 178.406 176.600 0.084 0.000 1.043 95 K CA 0.857 57.175 56.287 0.052 0.000 0.960 95 K CB -0.601 31.900 32.500 0.002 0.000 0.761 95 K HN 0.415 nan 8.250 nan 0.000 0.448 96 L N 1.866 123.161 121.223 0.119 0.000 2.201 96 L HA -0.030 4.310 4.340 -0.000 0.000 0.212 96 L C 2.362 179.324 176.870 0.153 0.000 1.105 96 L CA 1.378 56.371 54.840 0.256 0.000 0.775 96 L CB -0.599 41.594 42.059 0.224 0.000 0.913 96 L HN 0.136 nan 8.230 nan 0.000 0.440 97 K N 0.094 120.541 120.400 0.079 0.000 2.009 97 K HA -0.177 4.143 4.320 -0.000 0.000 0.210 97 K C -0.284 176.304 176.600 -0.021 0.000 1.049 97 K CA 1.627 57.932 56.287 0.030 0.000 0.929 97 K CB -0.958 31.558 32.500 0.028 0.000 0.714 97 K HN 0.197 nan 8.250 nan 0.000 0.440 98 P HA -0.168 nan 4.420 nan 0.000 0.216 98 P C 0.520 177.742 177.300 -0.130 0.000 1.150 98 P CA 1.017 64.084 63.100 -0.056 0.000 0.843 98 P CB 0.150 31.831 31.700 -0.031 0.000 0.787 99 L N -2.190 118.911 121.223 -0.203 0.000 2.685 99 L HA 0.266 4.606 4.340 -0.000 0.000 0.233 99 L C 1.738 178.194 176.870 -0.690 0.000 1.173 99 L CA 0.961 55.502 54.840 -0.498 0.000 0.961 99 L CB -1.434 40.201 42.059 -0.707 0.000 1.217 99 L HN 0.153 nan 8.230 nan 0.000 0.478 100 G N 0.966 109.573 108.800 -0.320 0.000 2.889 100 G HA2 -0.434 3.526 3.960 -0.000 0.000 0.308 100 G HA3 -0.434 3.526 3.960 -0.000 0.000 0.308 100 G C 0.906 175.764 174.900 -0.071 0.000 1.248 100 G CA 0.512 45.488 45.100 -0.205 0.000 0.982 100 G HN 0.297 nan 8.290 nan 0.000 0.571 101 F N -1.409 118.520 119.950 -0.035 0.000 2.595 101 F HA -0.377 4.150 4.527 -0.000 0.000 0.647 101 F C 2.507 178.284 175.800 -0.038 0.000 0.489 101 F CA 2.079 60.054 58.000 -0.042 0.000 0.686 101 F CB -1.390 37.579 39.000 -0.052 0.000 1.598 101 F HN 0.386 nan 8.300 nan 0.000 0.257 102 L N -0.131 121.197 121.223 0.174 0.000 2.056 102 L HA -0.073 4.267 4.340 -0.000 0.000 0.207 102 L C 1.162 178.062 176.870 0.049 0.000 1.078 102 L CA 1.418 56.310 54.840 0.086 0.000 0.749 102 L CB -0.996 41.104 42.059 0.068 0.000 0.901 102 L HN 0.148 nan 8.230 nan 0.000 0.433 103 T N 1.490 116.064 114.554 0.034 0.000 2.946 103 T HA -0.013 4.337 4.350 -0.000 0.000 0.311 103 T C 0.516 175.225 174.700 0.015 0.000 1.063 103 T CA 0.074 62.181 62.100 0.012 0.000 1.139 103 T CB 0.594 69.456 68.868 -0.010 0.000 0.994 103 T HN 0.139 nan 8.240 nan 0.000 0.547 104 R N 2.772 123.277 120.500 0.008 0.000 2.288 104 R HA 0.069 4.409 4.340 -0.000 0.000 0.326 104 R C -0.432 175.870 176.300 0.002 0.000 0.959 104 R CA -0.587 55.517 56.100 0.007 0.000 0.834 104 R CB 0.679 30.983 30.300 0.006 0.000 1.157 104 R HN 0.735 nan 8.270 nan 0.000 0.470 105 D N 3.818 124.219 120.400 0.002 0.000 2.536 105 D HA -0.089 4.551 4.640 -0.000 0.000 0.260 105 D C 0.529 176.829 176.300 -0.001 0.000 1.270 105 D CA 0.361 54.359 54.000 -0.002 0.000 0.934 105 D CB 0.925 41.724 40.800 -0.003 0.000 1.129 105 D HN 0.624 nan 8.370 nan 0.000 0.533 106 A N 5.796 128.615 122.820 -0.002 0.000 2.123 106 A HA -0.059 4.261 4.320 -0.000 0.000 0.214 106 A C 1.103 178.687 177.584 -0.000 0.000 1.152 106 A CA 0.098 52.135 52.037 -0.000 0.000 0.728 106 A CB 0.052 19.052 19.000 -0.001 0.000 0.814 106 A HN 0.619 nan 8.150 nan 0.000 0.464 107 R N 0.266 120.764 120.500 -0.003 0.000 2.485 107 R HA 0.245 4.585 4.340 -0.000 0.000 0.304 107 R C -1.082 175.217 176.300 -0.001 0.000 0.934 107 R CA 0.283 56.382 56.100 -0.003 0.000 1.102 107 R CB -0.097 30.199 30.300 -0.006 0.000 0.906 107 R HN 0.133 nan 8.270 nan 0.000 0.407 108 V N 2.817 122.731 119.914 0.001 0.000 3.087 108 V HA 0.094 4.214 4.120 -0.000 0.000 0.306 108 V C 0.080 176.176 176.094 0.004 0.000 1.187 108 V CA -1.149 61.153 62.300 0.003 0.000 0.999 108 V CB 2.427 34.254 31.823 0.006 0.000 1.049 108 V HN 0.483 nan 8.190 nan 0.000 0.431 109 V N 2.360 122.277 119.914 0.005 0.000 2.644 109 V HA -0.059 4.061 4.120 -0.000 0.000 0.303 109 V C 0.724 176.822 176.094 0.007 0.000 1.058 109 V CA 0.666 62.970 62.300 0.007 0.000 1.228 109 V CB 0.005 31.833 31.823 0.009 0.000 0.861 109 V HN 0.945 nan 8.190 nan 0.000 0.484 110 E N 5.633 125.836 120.200 0.006 0.000 2.338 110 E HA 0.139 4.489 4.350 -0.000 0.000 0.272 110 E C 0.585 177.191 176.600 0.010 0.000 1.029 110 E CA -0.807 55.596 56.400 0.006 0.000 0.872 110 E CB 0.541 30.242 29.700 0.002 0.000 1.015 110 E HN 0.582 nan 8.360 nan 0.000 0.417 111 R N 3.773 124.280 120.500 0.011 0.000 2.640 111 R HA -0.044 4.296 4.340 -0.000 0.000 0.270 111 R C -0.237 176.074 176.300 0.018 0.000 1.024 111 R CA 0.066 56.176 56.100 0.018 0.000 1.085 111 R CB 0.603 30.915 30.300 0.021 0.000 0.963 111 R HN 0.412 nan 8.270 nan 0.000 0.426 112 K N 4.527 124.945 120.400 0.028 0.000 2.237 112 K HA 0.013 4.333 4.320 -0.000 0.000 0.283 112 K C -0.789 175.835 176.600 0.040 0.000 1.080 112 K CA -0.005 56.302 56.287 0.034 0.000 0.965 112 K CB 0.099 32.626 32.500 0.045 0.000 1.098 112 K HN 0.311 nan 8.250 nan 0.000 0.434 113 K N 3.218 123.621 120.400 0.006 0.000 2.258 113 K HA 0.059 4.379 4.320 -0.000 0.000 0.264 113 K C -0.057 176.531 176.600 -0.020 0.000 1.007 113 K CA -0.174 56.091 56.287 -0.037 0.000 0.941 113 K CB 0.135 32.557 32.500 -0.130 0.000 0.966 113 K HN 0.383 nan 8.250 nan 0.000 0.480 114 Y N -0.942 119.350 120.300 -0.013 0.000 2.298 114 Y HA 0.460 5.010 4.550 -0.000 0.000 0.329 114 Y C 1.462 177.338 175.900 -0.039 0.000 1.293 114 Y CA -0.333 57.753 58.100 -0.022 0.000 1.388 114 Y CB 0.427 38.876 38.460 -0.018 0.000 1.309 114 Y HN 0.689 nan 8.280 nan 0.000 0.544 115 G N 0.461 109.328 108.800 0.112 0.000 2.498 115 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.229 115 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.229 115 G C 0.318 175.149 174.900 -0.115 0.000 1.156 115 G CA 0.384 45.476 45.100 -0.012 0.000 0.680 115 G HN 0.608 nan 8.290 nan 0.000 0.512 116 K N 0.113 120.443 120.400 -0.118 0.000 2.127 116 K HA 0.605 4.925 4.320 -0.000 0.000 0.240 116 K C 0.942 177.482 176.600 -0.101 0.000 1.024 116 K CA -0.621 55.598 56.287 -0.113 0.000 0.918 116 K CB 0.274 32.736 32.500 -0.064 0.000 1.108 116 K HN 0.303 nan 8.250 nan 0.000 0.485 117 H N 0.537 119.615 119.070 0.013 0.000 2.582 117 H HA 0.200 4.756 4.556 -0.000 0.000 0.269 117 H C -0.094 175.243 175.328 0.015 0.000 0.962 117 H CA 0.703 56.763 56.048 0.019 0.000 1.230 117 H CB 0.781 30.554 29.762 0.018 0.000 1.445 117 H HN 0.359 nan 8.280 nan 0.000 0.528 118 K N -0.758 119.718 120.400 0.127 0.000 3.360 118 K HA 0.400 4.720 4.320 -0.000 0.000 0.179 118 K C 0.217 176.840 176.600 0.038 0.000 1.034 118 K CA 0.519 56.851 56.287 0.074 0.000 0.938 118 K CB 1.722 34.261 32.500 0.065 0.000 0.696 118 K HN 0.110 nan 8.250 nan 0.000 0.437 119 A N 0.629 123.461 122.820 0.020 0.000 2.169 119 A HA -0.294 4.026 4.320 -0.000 0.000 0.222 119 A C 1.439 179.014 177.584 -0.015 0.000 0.622 119 A CA 1.520 53.555 52.037 -0.004 0.000 1.238 119 A CB -0.915 18.087 19.000 0.003 0.000 1.378 119 A HN 0.358 nan 8.150 nan 0.000 0.701 120 R N -2.078 118.424 120.500 0.003 0.000 2.306 120 R HA 0.198 4.538 4.340 -0.000 0.000 0.183 120 R C 0.850 177.162 176.300 0.020 0.000 0.937 120 R CA -0.124 55.977 56.100 0.001 0.000 1.118 120 R CB -0.019 30.282 30.300 0.002 0.000 1.224 120 R HN 0.342 nan 8.270 nan 0.000 0.597 121 R N 3.207 123.733 120.500 0.043 0.000 3.110 121 R HA 0.034 4.374 4.340 -0.000 0.000 0.347 121 R C -0.867 175.495 176.300 0.104 0.000 0.931 121 R CA 0.176 56.321 56.100 0.074 0.000 1.003 121 R CB -0.740 29.611 30.300 0.086 0.000 0.955 121 R HN 0.211 nan 8.270 nan 0.000 0.405 122 A N 7.369 130.232 122.820 0.073 0.000 2.351 122 A HA 0.452 4.772 4.320 -0.000 0.000 0.257 122 A C -1.867 175.790 177.584 0.121 0.000 1.087 122 A CA -1.205 50.861 52.037 0.048 0.000 0.798 122 A CB 0.141 19.160 19.000 0.031 0.000 1.033 122 A HN 0.559 nan 8.150 nan 0.000 0.488 123 P HA 0.082 nan 4.420 nan 0.000 0.272 123 P C -0.730 176.686 177.300 0.193 0.000 1.240 123 P CA -0.177 63.010 63.100 0.146 0.000 0.791 123 P CB 0.568 32.216 31.700 -0.087 0.000 0.978 124 Q N 1.231 121.152 119.800 0.202 0.000 2.227 124 Q HA 0.399 4.739 4.340 -0.000 0.000 0.245 124 Q C -1.160 174.971 176.000 0.218 0.000 0.926 124 Q CA -0.604 55.295 55.803 0.161 0.000 0.895 124 Q CB 0.813 29.586 28.738 0.059 0.000 1.230 124 Q HN 0.584 nan 8.270 nan 0.000 0.450 125 Y N -1.276 119.038 120.300 0.023 0.000 2.829 125 Y HA 0.729 5.279 4.550 -0.000 0.000 0.322 125 Y C -1.069 174.838 175.900 0.012 0.000 1.357 125 Y CA -0.829 57.280 58.100 0.016 0.000 1.081 125 Y CB 0.938 39.404 38.460 0.010 0.000 1.339 125 Y HN 0.710 nan 8.280 nan 0.000 0.469 126 S N -0.202 115.585 115.700 0.144 0.000 2.745 126 S HA 0.746 5.216 4.470 -0.000 0.000 0.306 126 S C -1.356 173.353 174.600 0.181 0.000 1.137 126 S CA -0.959 57.263 58.200 0.038 0.000 0.900 126 S CB 1.416 64.636 63.200 0.034 0.000 1.176 126 S HN 0.827 nan 8.310 nan 0.000 0.520 127 K N -0.432 120.021 120.400 0.089 0.000 6.744 127 K HA -0.059 4.261 4.320 -0.000 0.000 0.720 127 K C -0.500 176.198 176.600 0.164 0.000 2.325 127 K CA 1.201 57.548 56.287 0.100 0.000 1.691 127 K CB -0.590 31.961 32.500 0.085 0.000 1.863 127 K HN 0.923 nan 8.250 nan 0.000 0.302 128 R N 0.000 120.568 120.500 0.114 0.000 2.786 128 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 128 R CA 0.000 56.177 56.100 0.129 0.000 0.921 128 R CB 0.000 30.441 30.300 0.234 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535