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 2xg1_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 0.000 176.664 176.600 0.106 0.000 1.382 2 E CA 0.000 56.409 56.400 0.014 0.000 0.976 2 E CB 0.000 29.702 29.700 0.003 0.000 0.812 3 Q N -0.473 119.346 119.800 0.031 0.000 2.712 3 Q HA 0.554 4.894 4.340 -0.000 0.000 0.267 3 Q C -1.418 174.713 176.000 0.217 0.000 1.062 3 Q CA -0.947 54.997 55.803 0.236 0.000 0.888 3 Q CB 1.704 30.532 28.738 0.149 0.000 1.374 3 Q HN 0.040 nan 8.270 nan 0.000 0.498 4 Y N -0.224 120.163 120.300 0.145 0.000 2.433 4 Y HA 0.413 4.963 4.550 -0.000 0.000 0.337 4 Y C -1.356 174.672 175.900 0.213 0.000 1.026 4 Y CA -1.046 57.163 58.100 0.181 0.000 1.037 4 Y CB 1.200 39.780 38.460 0.200 0.000 1.245 4 Y HN 0.544 nan 8.280 nan 0.000 0.443 5 Y N 1.048 121.488 120.300 0.232 0.000 2.485 5 Y HA 0.885 5.435 4.550 -0.000 0.000 0.345 5 Y C -0.401 175.601 175.900 0.170 0.000 0.998 5 Y CA -1.006 57.221 58.100 0.211 0.000 1.059 5 Y CB 2.306 40.864 38.460 0.163 0.000 1.234 5 Y HN 0.728 nan 8.280 nan 0.000 0.461 6 G N 2.979 111.224 108.800 -0.926 0.000 2.739 6 G HA2 0.431 4.391 3.960 -0.000 0.000 0.292 6 G HA3 0.431 4.391 3.960 -0.000 0.000 0.292 6 G C -1.297 173.145 174.900 -0.763 0.000 1.444 6 G CA -0.766 43.981 45.100 -0.587 0.000 1.144 6 G HN 0.643 nan 8.290 nan 0.000 0.550 7 T N 0.344 114.698 114.554 -0.333 0.000 2.766 7 T HA 0.554 4.904 4.350 -0.000 0.000 0.295 7 T C 0.781 175.432 174.700 -0.082 0.000 1.024 7 T CA 0.551 62.598 62.100 -0.088 0.000 1.018 7 T CB 1.441 70.375 68.868 0.110 0.000 1.002 7 T HN 1.141 nan 8.240 nan 0.000 0.532 8 G N 1.151 109.935 108.800 -0.027 0.000 3.317 8 G HA2 0.449 4.409 3.960 -0.000 0.000 0.308 8 G HA3 0.449 4.409 3.960 -0.000 0.000 0.308 8 G C -0.688 174.215 174.900 0.006 0.000 1.535 8 G CA -0.723 44.363 45.100 -0.023 0.000 0.788 8 G HN 0.479 nan 8.290 nan 0.000 0.478 9 R N 1.683 122.193 120.500 0.016 0.000 2.229 9 R HA 0.600 4.940 4.340 -0.000 0.000 0.332 9 R C -0.370 175.941 176.300 0.018 0.000 0.989 9 R CA -0.833 55.280 56.100 0.022 0.000 0.842 9 R CB 1.521 31.838 30.300 0.030 0.000 1.119 9 R HN 0.179 nan 8.270 nan 0.000 0.456 10 R N 3.395 123.905 120.500 0.017 0.000 2.818 10 R HA 0.081 4.421 4.340 -0.000 0.000 0.258 10 R C -1.438 174.870 176.300 0.013 0.000 1.797 10 R CA -0.566 55.542 56.100 0.013 0.000 1.532 10 R CB 0.092 30.397 30.300 0.008 0.000 1.413 10 R HN 0.759 nan 8.270 nan 0.000 0.622 11 K N 3.019 123.428 120.400 0.014 0.000 5.946 11 K HA -0.151 4.169 4.320 -0.000 0.000 0.541 11 K C -0.136 176.475 176.600 0.017 0.000 1.298 11 K CA 1.125 57.420 56.287 0.013 0.000 1.487 11 K CB -0.152 32.354 32.500 0.009 0.000 1.783 11 K HN 0.662 nan 8.250 nan 0.000 0.380 12 E N -2.443 117.769 120.200 0.019 0.000 3.449 12 E HA -0.288 4.062 4.350 -0.000 0.000 0.289 12 E C -0.230 176.387 176.600 0.027 0.000 0.870 12 E CA 1.952 58.365 56.400 0.022 0.000 0.946 12 E CB -1.449 28.263 29.700 0.020 0.000 1.476 12 E HN 0.727 nan 8.360 nan 0.000 0.466 13 A N 0.941 123.778 122.820 0.029 0.000 2.399 13 A HA 0.547 4.867 4.320 -0.000 0.000 0.327 13 A C 0.104 177.708 177.584 0.034 0.000 1.367 13 A CA -0.475 51.584 52.037 0.038 0.000 0.842 13 A CB 0.946 19.972 19.000 0.044 0.000 1.142 13 A HN -0.023 nan 8.150 nan 0.000 0.495 14 V N 1.240 121.173 119.914 0.033 0.000 2.713 14 V HA 0.846 4.966 4.120 -0.000 0.000 0.307 14 V C 0.582 176.688 176.094 0.019 0.000 1.052 14 V CA -0.022 62.296 62.300 0.029 0.000 0.967 14 V CB 1.522 33.367 31.823 0.037 0.000 1.019 14 V HN 1.137 nan 8.190 nan 0.000 0.459 15 A N 3.795 126.618 122.820 0.005 0.000 2.515 15 A HA 0.973 5.293 4.320 -0.000 0.000 0.296 15 A C -0.971 176.587 177.584 -0.044 0.000 1.094 15 A CA -0.929 51.088 52.037 -0.033 0.000 0.718 15 A CB 1.892 20.865 19.000 -0.045 0.000 1.307 15 A HN 0.754 nan 8.150 nan 0.000 0.408 16 R N -0.092 120.345 120.500 -0.105 0.000 2.513 16 R HA 0.592 4.931 4.340 -0.000 0.000 0.301 16 R C -1.386 174.722 176.300 -0.319 0.000 0.968 16 R CA -0.471 55.594 56.100 -0.059 0.000 0.872 16 R CB 1.926 32.344 30.300 0.196 0.000 1.177 16 R HN 0.401 nan 8.270 nan 0.000 0.444 17 V N 4.624 124.342 119.914 -0.327 0.000 2.347 17 V HA 0.436 4.556 4.120 -0.000 0.000 0.280 17 V C -0.560 175.709 176.094 0.292 0.000 1.021 17 V CA -0.425 61.767 62.300 -0.180 0.000 0.847 17 V CB 0.725 32.431 31.823 -0.195 0.000 0.990 17 V HN 0.652 nan 8.190 nan 0.000 0.444 18 F N 5.840 125.879 119.950 0.147 0.000 2.307 18 F HA 0.494 5.021 4.527 -0.000 0.000 0.369 18 F C 0.081 175.978 175.800 0.162 0.000 1.076 18 F CA -0.726 57.405 58.000 0.219 0.000 1.149 18 F CB 0.931 40.084 39.000 0.255 0.000 1.410 18 F HN 0.235 nan 8.300 nan 0.000 0.481 19 L N 4.559 125.985 121.223 0.337 0.000 2.334 19 L HA 0.617 4.957 4.340 -0.000 0.000 0.277 19 L C -0.224 176.827 176.870 0.301 0.000 1.075 19 L CA -0.589 54.389 54.840 0.229 0.000 0.804 19 L CB 1.498 43.591 42.059 0.057 0.000 1.174 19 L HN 0.572 nan 8.230 nan 0.000 0.438 20 R N 2.843 123.501 120.500 0.262 0.000 2.535 20 R HA 0.333 4.673 4.340 -0.000 0.000 0.274 20 R C -2.766 173.615 176.300 0.134 0.000 1.090 20 R CA -2.015 54.224 56.100 0.232 0.000 0.930 20 R CB 1.711 32.098 30.300 0.145 0.000 1.223 20 R HN 0.247 nan 8.270 nan 0.000 0.441 21 P HA 0.029 nan 4.420 nan 0.000 0.261 21 P C -0.263 176.857 177.300 -0.300 0.000 1.203 21 P CA 0.462 63.254 63.100 -0.514 0.000 0.767 21 P CB 0.891 32.330 31.700 -0.435 0.000 0.785 22 G N 3.209 111.832 108.800 -0.294 0.000 3.321 22 G HA2 0.133 4.093 3.960 -0.000 0.000 0.169 22 G HA3 0.133 4.093 3.960 -0.000 0.000 0.169 22 G C 0.128 174.963 174.900 -0.109 0.000 1.153 22 G CA -0.277 44.742 45.100 -0.135 0.000 1.007 22 G HN 0.499 nan 8.290 nan 0.000 0.668 23 N N -1.604 117.073 118.700 -0.037 0.000 2.168 23 N HA 0.443 5.183 4.740 -0.000 0.000 0.216 23 N C 1.005 176.527 175.510 0.020 0.000 1.259 23 N CA 0.751 53.794 53.050 -0.012 0.000 0.902 23 N CB 1.842 40.325 38.487 -0.006 0.000 1.079 23 N HN 1.134 nan 8.380 nan 0.000 0.507 24 G N 2.428 111.248 108.800 0.032 0.000 1.695 24 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.089 24 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.089 24 G C -1.489 173.430 174.900 0.032 0.000 1.061 24 G CA -0.287 44.837 45.100 0.040 0.000 1.207 24 G HN 0.430 nan 8.290 nan 0.000 0.389 25 K N 0.606 121.028 120.400 0.036 0.000 4.480 25 K HA 0.032 4.352 4.320 -0.000 0.000 0.360 25 K C -0.399 176.224 176.600 0.039 0.000 0.700 25 K CA 0.723 57.037 56.287 0.046 0.000 0.814 25 K CB -1.039 31.490 32.500 0.048 0.000 1.994 25 K HN 0.780 nan 8.250 nan 0.000 0.317 26 V N 2.845 122.765 119.914 0.010 0.000 2.628 26 V HA 0.499 4.619 4.120 -0.000 0.000 0.306 26 V C 0.212 176.306 176.094 -0.001 0.000 1.045 26 V CA -0.659 61.625 62.300 -0.026 0.000 0.905 26 V CB 2.181 33.915 31.823 -0.148 0.000 0.997 26 V HN 0.858 nan 8.190 nan 0.000 0.436 27 T N 2.577 117.138 114.554 0.011 0.000 2.883 27 T HA 0.776 5.126 4.350 -0.000 0.000 0.301 27 T C -1.213 173.400 174.700 -0.146 0.000 1.158 27 T CA -0.364 61.737 62.100 0.001 0.000 1.007 27 T CB 2.175 71.073 68.868 0.050 0.000 1.186 27 T HN 0.432 nan 8.240 nan 0.000 0.499 28 V N 1.901 121.668 119.914 -0.245 0.000 3.147 28 V HA 0.495 4.615 4.120 -0.000 0.000 0.306 28 V C -0.791 174.989 176.094 -0.523 0.000 1.209 28 V CA -1.285 60.752 62.300 -0.439 0.000 1.023 28 V CB 2.168 33.800 31.823 -0.317 0.000 1.059 28 V HN 1.005 nan 8.190 nan 0.000 0.435 29 N N 2.320 120.687 118.700 -0.555 0.000 2.665 29 N HA -0.192 4.548 4.740 -0.000 0.000 0.306 29 N C 1.187 176.447 175.510 -0.417 0.000 1.244 29 N CA 1.289 54.059 53.050 -0.467 0.000 0.715 29 N CB -0.223 37.976 38.487 -0.479 0.000 1.011 29 N HN 1.559 nan 8.380 nan 0.000 0.547 30 G N 0.473 109.122 108.800 -0.251 0.000 2.485 30 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.315 30 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.315 30 G C 0.181 174.981 174.900 -0.167 0.000 0.914 30 G CA 1.670 46.680 45.100 -0.150 0.000 0.889 30 G HN 0.924 nan 8.290 nan 0.000 0.512 31 Q N -1.198 118.472 119.800 -0.216 0.000 2.617 31 Q HA 0.436 4.776 4.340 -0.000 0.000 0.270 31 Q C -0.389 175.547 176.000 -0.107 0.000 0.967 31 Q CA -0.340 55.368 55.803 -0.159 0.000 0.887 31 Q CB 0.658 29.273 28.738 -0.206 0.000 1.516 31 Q HN 0.153 nan 8.270 nan 0.000 0.395 32 D N 0.339 120.734 120.400 -0.008 0.000 2.243 32 D HA 0.011 4.651 4.640 -0.000 0.000 0.237 32 D C 0.210 176.594 176.300 0.140 0.000 1.364 32 D CA 0.440 54.479 54.000 0.065 0.000 0.927 32 D CB 0.306 41.147 40.800 0.069 0.000 1.216 32 D HN 0.414 nan 8.370 nan 0.000 0.517 33 F N 0.457 120.419 119.950 0.020 0.000 2.204 33 F HA 0.158 4.685 4.527 -0.000 0.000 0.276 33 F C 1.718 177.574 175.800 0.092 0.000 1.085 33 F CA 0.626 58.660 58.000 0.058 0.000 1.160 33 F CB -0.985 38.050 39.000 0.058 0.000 1.091 33 F HN 0.292 nan 8.300 nan 0.000 0.522 34 N N 0.728 119.303 118.700 -0.209 0.000 2.651 34 N HA -0.124 4.616 4.740 -0.000 0.000 0.193 34 N C 1.003 176.416 175.510 -0.162 0.000 1.149 34 N CA 1.058 53.916 53.050 -0.319 0.000 0.933 34 N CB -0.246 38.175 38.487 -0.111 0.000 0.974 34 N HN 0.592 nan 8.380 nan 0.000 0.448 35 E N -1.951 118.203 120.200 -0.076 0.000 2.606 35 E HA 0.035 4.385 4.350 -0.000 0.000 0.224 35 E C 0.581 177.191 176.600 0.018 0.000 0.930 35 E CA -0.191 56.193 56.400 -0.025 0.000 1.125 35 E CB 0.195 29.898 29.700 0.006 0.000 1.123 35 E HN 0.341 nan 8.360 nan 0.000 0.522 36 Y N -0.459 119.757 120.300 -0.140 0.000 2.353 36 Y HA 0.269 4.819 4.550 -0.000 0.000 0.294 36 Y C 0.234 176.064 175.900 -0.116 0.000 1.135 36 Y CA 0.588 58.574 58.100 -0.190 0.000 1.176 36 Y CB 0.442 38.704 38.460 -0.329 0.000 1.124 36 Y HN -0.091 nan 8.280 nan 0.000 0.537 37 F N 2.615 122.373 119.950 -0.320 0.000 2.732 37 F HA 0.267 4.794 4.527 -0.000 0.000 0.312 37 F C 0.414 175.993 175.800 -0.368 0.000 1.240 37 F CA -0.635 57.117 58.000 -0.413 0.000 1.211 37 F CB 0.011 38.839 39.000 -0.286 0.000 1.331 37 F HN 0.083 nan 8.300 nan 0.000 0.537 38 Q N 0.053 119.793 119.800 -0.099 0.000 2.212 38 Q HA 0.497 4.837 4.340 -0.000 0.000 0.238 38 Q C 1.184 177.128 176.000 -0.092 0.000 0.955 38 Q CA 0.742 56.475 55.803 -0.118 0.000 0.906 38 Q CB 1.626 30.310 28.738 -0.089 0.000 1.215 38 Q HN 0.614 nan 8.270 nan 0.000 0.478 39 G N 2.247 110.995 108.800 -0.085 0.000 5.229 39 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.250 39 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.250 39 G C 0.182 175.034 174.900 -0.079 0.000 1.380 39 G CA 0.234 45.292 45.100 -0.070 0.000 0.933 39 G HN 0.687 nan 8.290 nan 0.000 0.731 40 L N 2.491 123.657 121.223 -0.096 0.000 2.827 40 L HA 0.288 4.628 4.340 -0.000 0.000 0.280 40 L C 1.289 178.089 176.870 -0.116 0.000 1.122 40 L CA -0.000 54.771 54.840 -0.114 0.000 1.044 40 L CB 0.317 42.279 42.059 -0.161 0.000 1.402 40 L HN 0.271 nan 8.230 nan 0.000 0.467 41 V N 5.177 125.040 119.914 -0.084 0.000 3.544 41 V HA 0.012 4.132 4.120 -0.000 0.000 0.304 41 V C 1.770 177.827 176.094 -0.062 0.000 1.256 41 V CA 0.418 62.678 62.300 -0.067 0.000 1.232 41 V CB -0.894 30.901 31.823 -0.045 0.000 1.065 41 V HN 0.774 nan 8.190 nan 0.000 0.423 42 R N 0.841 121.288 120.500 -0.089 0.000 2.334 42 R HA 0.253 4.593 4.340 -0.000 0.000 0.212 42 R C 1.709 177.947 176.300 -0.104 0.000 0.897 42 R CA 0.960 57.008 56.100 -0.086 0.000 1.056 42 R CB 0.369 30.611 30.300 -0.095 0.000 1.046 42 R HN 0.445 nan 8.270 nan 0.000 0.513 43 A N 0.808 123.554 122.820 -0.123 0.000 2.021 43 A HA -0.006 4.314 4.320 -0.000 0.000 0.216 43 A C 1.770 179.387 177.584 0.054 0.000 1.163 43 A CA 0.848 52.820 52.037 -0.108 0.000 0.676 43 A CB -0.293 18.585 19.000 -0.204 0.000 0.818 43 A HN 0.179 nan 8.150 nan 0.000 0.453 44 V N -2.675 117.278 119.914 0.066 0.000 3.467 44 V HA 0.096 4.216 4.120 -0.000 0.000 0.275 44 V C 1.691 177.810 176.094 0.041 0.000 1.230 44 V CA 1.329 63.702 62.300 0.120 0.000 1.196 44 V CB -1.634 30.233 31.823 0.074 0.000 0.884 44 V HN 0.460 nan 8.190 nan 0.000 0.548 45 A N 0.080 122.894 122.820 -0.011 0.000 2.115 45 A HA 0.595 4.915 4.320 -0.000 0.000 0.211 45 A C 2.289 179.777 177.584 -0.160 0.000 1.169 45 A CA 0.860 52.849 52.037 -0.079 0.000 0.787 45 A CB -0.327 18.626 19.000 -0.079 0.000 0.858 45 A HN 0.890 nan 8.150 nan 0.000 0.474 46 A N -0.508 122.243 122.820 -0.115 0.000 2.178 46 A HA 0.111 4.431 4.320 -0.000 0.000 0.218 46 A C 1.525 178.986 177.584 -0.205 0.000 1.157 46 A CA 1.145 53.083 52.037 -0.165 0.000 0.689 46 A CB -0.343 18.607 19.000 -0.083 0.000 0.787 46 A HN 0.368 nan 8.150 nan 0.000 0.465 47 L N -1.225 119.904 121.223 -0.157 0.000 2.607 47 L HA 0.179 4.519 4.340 -0.000 0.000 0.228 47 L C 1.914 178.698 176.870 -0.143 0.000 1.123 47 L CA 1.008 55.760 54.840 -0.146 0.000 0.890 47 L CB -0.180 41.832 42.059 -0.080 0.000 1.103 47 L HN 0.332 nan 8.230 nan 0.000 0.468 48 E N 0.938 121.019 120.200 -0.198 0.000 2.112 48 E HA -0.061 4.289 4.350 -0.000 0.000 0.190 48 E C -0.678 175.790 176.600 -0.220 0.000 0.979 48 E CA 0.823 57.116 56.400 -0.178 0.000 0.814 48 E CB -0.794 28.797 29.700 -0.182 0.000 0.762 48 E HN 0.244 nan 8.360 nan 0.000 0.460 49 P HA -0.126 nan 4.420 nan 0.000 0.228 49 P C 1.029 178.291 177.300 -0.063 0.000 1.151 49 P CA 0.987 63.897 63.100 -0.316 0.000 0.770 49 P CB 0.092 31.500 31.700 -0.487 0.000 0.786 50 L N -0.432 120.719 121.223 -0.121 0.000 2.084 50 L HA 0.069 4.409 4.340 -0.000 0.000 0.202 50 L C 2.754 179.599 176.870 -0.042 0.000 1.074 50 L CA 0.937 55.705 54.840 -0.120 0.000 0.757 50 L CB -0.887 41.084 42.059 -0.147 0.000 0.918 50 L HN -0.196 nan 8.230 nan 0.000 0.444 51 R N 0.696 121.189 120.500 -0.012 0.000 2.316 51 R HA -0.108 4.232 4.340 -0.000 0.000 0.232 51 R C 1.947 178.285 176.300 0.063 0.000 1.137 51 R CA 0.960 57.076 56.100 0.027 0.000 1.012 51 R CB -0.412 29.905 30.300 0.029 0.000 0.859 51 R HN 0.357 nan 8.270 nan 0.000 0.474 52 A N 0.589 123.465 122.820 0.093 0.000 2.251 52 A HA 0.028 4.348 4.320 -0.000 0.000 0.209 52 A C 2.133 179.795 177.584 0.130 0.000 1.187 52 A CA 0.408 52.517 52.037 0.122 0.000 0.823 52 A CB -0.180 18.936 19.000 0.195 0.000 0.846 52 A HN 0.194 nan 8.150 nan 0.000 0.486 53 V N -1.345 118.656 119.914 0.145 0.000 2.223 53 V HA -0.173 3.947 4.120 -0.000 0.000 0.244 53 V C 0.699 176.949 176.094 0.260 0.000 1.045 53 V CA 2.006 64.488 62.300 0.304 0.000 1.000 53 V CB -1.058 30.875 31.823 0.183 0.000 0.635 53 V HN 0.389 nan 8.190 nan 0.000 0.445 54 D N 1.676 122.128 120.400 0.086 0.000 2.994 54 D HA 0.551 5.191 4.640 -0.000 0.000 0.240 54 D C 0.780 177.122 176.300 0.070 0.000 1.195 54 D CA 0.749 54.787 54.000 0.065 0.000 0.957 54 D CB 0.189 41.025 40.800 0.060 0.000 1.105 54 D HN 0.614 nan 8.370 nan 0.000 0.477 55 A N 0.912 123.759 122.820 0.045 0.000 2.416 55 A HA 0.105 4.425 4.320 -0.000 0.000 0.252 55 A C 1.705 179.324 177.584 0.057 0.000 1.353 55 A CA -0.228 51.848 52.037 0.066 0.000 0.996 55 A CB -0.667 18.260 19.000 -0.121 0.000 0.961 55 A HN 0.558 nan 8.150 nan 0.000 0.523 56 L N -0.095 121.156 121.223 0.047 0.000 1.924 56 L HA -0.070 4.270 4.340 -0.000 0.000 0.222 56 L C 1.559 178.460 176.870 0.053 0.000 1.081 56 L CA 1.888 56.747 54.840 0.033 0.000 0.780 56 L CB -0.281 41.798 42.059 0.034 0.000 0.891 56 L HN 0.408 nan 8.230 nan 0.000 0.434 57 G N -1.008 107.830 108.800 0.063 0.000 3.628 57 G HA2 0.360 4.320 3.960 -0.000 0.000 0.328 57 G HA3 0.360 4.320 3.960 -0.000 0.000 0.328 57 G C 0.410 175.356 174.900 0.076 0.000 1.200 57 G CA -0.330 44.807 45.100 0.061 0.000 1.364 57 G HN 0.443 nan 8.290 nan 0.000 0.503 58 R N 0.659 121.239 120.500 0.133 0.000 2.636 58 R HA 0.288 4.628 4.340 -0.000 0.000 0.259 58 R C -0.680 175.625 176.300 0.009 0.000 0.970 58 R CA -0.014 56.156 56.100 0.116 0.000 1.107 58 R CB 0.587 31.036 30.300 0.249 0.000 1.687 58 R HN 0.357 nan 8.270 nan 0.000 0.527 59 F N -0.103 119.821 119.950 -0.045 0.000 2.691 59 F HA 0.524 5.051 4.527 -0.000 0.000 0.334 59 F C -0.439 175.339 175.800 -0.038 0.000 1.107 59 F CA -0.854 57.114 58.000 -0.054 0.000 0.991 59 F CB 1.433 40.367 39.000 -0.109 0.000 1.400 59 F HN -0.232 nan 8.300 nan 0.000 0.503 60 D N -0.156 120.352 120.400 0.179 0.000 2.547 60 D HA 0.775 5.415 4.640 -0.000 0.000 0.231 60 D C -1.390 174.988 176.300 0.129 0.000 1.099 60 D CA -0.389 53.676 54.000 0.110 0.000 0.901 60 D CB 2.206 43.053 40.800 0.078 0.000 1.478 60 D HN 0.728 nan 8.370 nan 0.000 0.471 61 A N 0.751 123.639 122.820 0.112 0.000 2.582 61 A HA 0.496 4.816 4.320 -0.000 0.000 0.297 61 A C -2.148 175.539 177.584 0.172 0.000 1.059 61 A CA -0.659 51.461 52.037 0.138 0.000 0.705 61 A CB 0.966 19.995 19.000 0.048 0.000 1.279 61 A HN 0.395 nan 8.150 nan 0.000 0.404 62 Y N 1.642 121.981 120.300 0.065 0.000 2.352 62 Y HA 0.798 5.348 4.550 -0.000 0.000 0.339 62 Y C -0.526 175.208 175.900 -0.276 0.000 0.992 62 Y CA -0.932 57.163 58.100 -0.009 0.000 1.100 62 Y CB 1.303 39.870 38.460 0.177 0.000 1.192 62 Y HN 0.619 nan 8.280 nan 0.000 0.458 63 I N 3.826 124.055 120.570 -0.569 0.000 2.686 63 I HA 0.319 4.489 4.170 -0.000 0.000 0.295 63 I C -0.670 175.095 176.117 -0.587 0.000 1.114 63 I CA -0.754 60.193 61.300 -0.589 0.000 1.038 63 I CB 2.630 40.424 38.000 -0.343 0.000 1.238 63 I HN 0.488 nan 8.210 nan 0.000 0.420 64 T N 4.114 118.386 114.554 -0.469 0.000 3.427 64 T HA 0.165 4.515 4.350 -0.000 0.000 0.306 64 T C -0.428 174.171 174.700 -0.168 0.000 1.733 64 T CA -0.200 61.722 62.100 -0.296 0.000 1.599 64 T CB 0.449 69.207 68.868 -0.183 0.000 0.964 64 T HN 0.303 nan 8.240 nan 0.000 0.701 65 V N 3.998 123.825 119.914 -0.146 0.000 2.372 65 V HA 0.536 4.656 4.120 -0.000 0.000 0.261 65 V C -0.308 175.779 176.094 -0.011 0.000 1.055 65 V CA -0.160 62.112 62.300 -0.046 0.000 0.930 65 V CB -0.159 31.672 31.823 0.014 0.000 1.031 65 V HN 0.574 nan 8.190 nan 0.000 0.479 66 R N 4.606 125.106 120.500 0.000 0.000 2.795 66 R HA 0.823 5.163 4.340 -0.000 0.000 0.275 66 R C 0.052 176.372 176.300 0.034 0.000 0.981 66 R CA -0.304 55.806 56.100 0.016 0.000 0.917 66 R CB 2.068 32.363 30.300 -0.009 0.000 1.202 66 R HN 1.149 nan 8.270 nan 0.000 0.469 67 G N 0.239 109.065 108.800 0.044 0.000 2.721 67 G HA2 0.269 4.229 3.960 -0.000 0.000 0.686 67 G HA3 0.269 4.229 3.960 -0.000 0.000 0.686 67 G C 0.234 175.163 174.900 0.049 0.000 1.236 67 G CA -0.218 44.907 45.100 0.041 0.000 0.786 67 G HN 1.154 nan 8.290 nan 0.000 0.616 68 G N -0.161 108.664 108.800 0.042 0.000 2.481 68 G HA2 0.524 4.484 3.960 -0.000 0.000 0.230 68 G HA3 0.524 4.484 3.960 -0.000 0.000 0.230 68 G C 0.933 175.859 174.900 0.043 0.000 1.210 68 G CA 0.880 46.003 45.100 0.038 0.000 0.936 68 G HN 2.716 nan 8.290 nan 0.000 0.583 69 G N -0.911 107.912 108.800 0.038 0.000 2.388 69 G HA2 0.602 4.562 3.960 -0.000 0.000 0.330 69 G HA3 0.602 4.562 3.960 -0.000 0.000 0.330 69 G C 0.547 175.474 174.900 0.045 0.000 1.142 69 G CA 0.620 45.739 45.100 0.031 0.000 0.908 69 G HN 0.832 nan 8.290 nan 0.000 0.473 70 K N 0.746 121.174 120.400 0.047 0.000 2.228 70 K HA -0.133 4.187 4.320 -0.000 0.000 0.205 70 K C 2.298 178.842 176.600 -0.094 0.000 1.045 70 K CA 2.180 58.507 56.287 0.067 0.000 0.931 70 K CB 0.072 32.588 32.500 0.026 0.000 0.727 70 K HN 0.378 nan 8.250 nan 0.000 0.458 71 S N -1.818 113.817 115.700 -0.108 0.000 2.483 71 S HA 0.120 4.590 4.470 -0.000 0.000 0.221 71 S C 1.819 176.362 174.600 -0.096 0.000 1.030 71 S CA 0.337 58.438 58.200 -0.165 0.000 0.925 71 S CB 0.524 63.646 63.200 -0.129 0.000 0.795 71 S HN 0.500 nan 8.310 nan 0.000 0.511 72 G N 1.457 110.234 108.800 -0.039 0.000 2.471 72 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.219 72 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.219 72 G C 1.279 176.182 174.900 0.005 0.000 1.125 72 G CA 0.331 45.422 45.100 -0.014 0.000 0.775 72 G HN 0.442 nan 8.290 nan 0.000 0.548 73 Q N -0.332 119.486 119.800 0.030 0.000 2.089 73 Q HA 0.152 4.492 4.340 -0.000 0.000 0.195 73 Q C 2.508 178.548 176.000 0.067 0.000 0.963 73 Q CA 0.566 56.426 55.803 0.094 0.000 0.834 73 Q CB -0.102 28.780 28.738 0.240 0.000 0.906 73 Q HN 0.478 nan 8.270 nan 0.000 0.452 74 I N 1.268 121.813 120.570 -0.041 0.000 2.423 74 I HA -0.242 3.928 4.170 -0.000 0.000 0.254 74 I C 1.639 177.712 176.117 -0.073 0.000 1.151 74 I CA 0.889 62.118 61.300 -0.118 0.000 1.421 74 I CB -0.154 37.617 38.000 -0.381 0.000 1.079 74 I HN 0.180 nan 8.210 nan 0.000 0.431 75 D N 0.492 120.857 120.400 -0.058 0.000 2.350 75 D HA 0.086 4.726 4.640 -0.000 0.000 0.213 75 D C 1.759 178.047 176.300 -0.021 0.000 1.031 75 D CA 0.597 54.572 54.000 -0.042 0.000 0.861 75 D CB 0.473 41.252 40.800 -0.034 0.000 0.926 75 D HN 0.294 nan 8.370 nan 0.000 0.520 76 A N -0.434 122.380 122.820 -0.010 0.000 2.252 76 A HA 0.234 4.554 4.320 -0.000 0.000 0.213 76 A C 2.042 179.611 177.584 -0.025 0.000 1.188 76 A CA -0.104 51.929 52.037 -0.007 0.000 0.863 76 A CB 0.033 19.038 19.000 0.009 0.000 0.893 76 A HN 0.202 nan 8.150 nan 0.000 0.495 77 I N -0.660 119.895 120.570 -0.024 0.000 2.585 77 I HA -0.086 4.084 4.170 -0.000 0.000 0.254 77 I C 2.370 178.433 176.117 -0.091 0.000 1.129 77 I CA 1.103 62.374 61.300 -0.048 0.000 1.455 77 I CB -0.010 37.991 38.000 0.002 0.000 1.111 77 I HN 0.303 nan 8.210 nan 0.000 0.433 78 K N 1.021 121.359 120.400 -0.102 0.000 2.155 78 K HA -0.104 4.216 4.320 -0.000 0.000 0.203 78 K C 1.755 178.287 176.600 -0.113 0.000 1.052 78 K CA 1.044 57.227 56.287 -0.173 0.000 0.948 78 K CB 0.247 32.613 32.500 -0.224 0.000 0.728 78 K HN 0.186 nan 8.250 nan 0.000 0.448 79 L N 0.238 121.431 121.223 -0.050 0.000 2.591 79 L HA 0.095 4.435 4.340 -0.000 0.000 0.228 79 L C 1.809 178.662 176.870 -0.029 0.000 1.133 79 L CA 1.007 55.846 54.840 -0.003 0.000 0.880 79 L CB -0.032 42.035 42.059 0.014 0.000 1.033 79 L HN 0.376 nan 8.230 nan 0.000 0.450 80 G N -0.755 108.003 108.800 -0.070 0.000 2.828 80 G HA2 0.058 4.018 3.960 -0.000 0.000 0.201 80 G HA3 0.058 4.018 3.960 -0.000 0.000 0.201 80 G C 1.568 176.388 174.900 -0.133 0.000 1.102 80 G CA -0.019 45.014 45.100 -0.112 0.000 0.815 80 G HN 0.160 nan 8.290 nan 0.000 0.590 81 I N 1.802 122.294 120.570 -0.130 0.000 2.226 81 I HA -0.151 4.019 4.170 -0.000 0.000 0.245 81 I C 3.033 179.080 176.117 -0.117 0.000 1.100 81 I CA 1.208 62.424 61.300 -0.139 0.000 1.374 81 I CB -0.020 37.881 38.000 -0.165 0.000 1.057 81 I HN 0.228 nan 8.210 nan 0.000 0.413 82 A N 0.281 123.054 122.820 -0.079 0.000 2.206 82 A HA -0.103 4.217 4.320 -0.000 0.000 0.211 82 A C 2.235 179.825 177.584 0.010 0.000 1.158 82 A CA 0.696 52.728 52.037 -0.009 0.000 0.761 82 A CB -0.489 18.569 19.000 0.097 0.000 0.801 82 A HN 0.408 nan 8.150 nan 0.000 0.473 83 R N -1.443 119.043 120.500 -0.022 0.000 2.362 83 R HA 0.404 4.743 4.340 -0.000 0.000 0.227 83 R C 1.292 177.585 176.300 -0.012 0.000 0.905 83 R CA 0.943 57.037 56.100 -0.010 0.000 1.067 83 R CB -0.013 30.267 30.300 -0.033 0.000 1.078 83 R HN 0.338 nan 8.270 nan 0.000 0.516 84 A N 0.540 123.347 122.820 -0.022 0.000 2.042 84 A HA 0.096 4.416 4.320 -0.000 0.000 0.207 84 A C 1.672 179.341 177.584 0.142 0.000 1.598 84 A CA 0.249 52.314 52.037 0.047 0.000 0.818 84 A CB -0.421 18.572 19.000 -0.012 0.000 1.169 84 A HN 0.247 nan 8.150 nan 0.000 0.548 85 L N -0.660 120.538 121.223 -0.041 0.000 2.081 85 L HA -0.074 4.266 4.340 -0.000 0.000 0.212 85 L C 2.011 178.891 176.870 0.016 0.000 1.080 85 L CA 2.209 56.927 54.840 -0.203 0.000 0.754 85 L CB -1.413 40.382 42.059 -0.440 0.000 0.893 85 L HN 0.143 nan 8.230 nan 0.000 0.433 86 V N -0.704 119.229 119.914 0.033 0.000 3.052 86 V HA -0.105 4.015 4.120 -0.000 0.000 0.254 86 V C 2.684 178.857 176.094 0.132 0.000 1.100 86 V CA 1.273 63.618 62.300 0.075 0.000 1.112 86 V CB -0.158 31.710 31.823 0.075 0.000 0.738 86 V HN 0.739 nan 8.190 nan 0.000 0.469 87 Q N 0.565 120.464 119.800 0.165 0.000 2.030 87 Q HA -0.247 4.093 4.340 -0.000 0.000 0.204 87 Q C 0.986 177.128 176.000 0.236 0.000 0.986 87 Q CA 2.021 57.934 55.803 0.184 0.000 0.843 87 Q CB -0.376 28.479 28.738 0.194 0.000 0.904 87 Q HN 0.701 nan 8.270 nan 0.000 0.420 88 Y N 1.530 121.918 120.300 0.147 0.000 2.827 88 Y HA 0.338 4.888 4.550 -0.000 0.000 0.373 88 Y C -0.688 175.245 175.900 0.055 0.000 1.198 88 Y CA -0.598 57.489 58.100 -0.021 0.000 1.589 88 Y CB -0.466 37.773 38.460 -0.369 0.000 1.682 88 Y HN 0.162 nan 8.280 nan 0.000 0.506 89 N N 2.850 121.529 118.700 -0.035 0.000 3.660 89 N HA 0.007 4.747 4.740 -0.000 0.000 0.128 89 N C -2.981 172.568 175.510 0.065 0.000 1.022 89 N CA -0.272 52.752 53.050 -0.044 0.000 2.474 89 N CB 0.544 39.041 38.487 0.017 0.000 1.518 89 N HN 0.168 nan 8.380 nan 0.000 0.750 90 P HA 0.120 nan 4.420 nan 0.000 0.299 90 P C -0.228 177.131 177.300 0.098 0.000 1.515 90 P CA 0.592 63.738 63.100 0.077 0.000 0.770 90 P CB 0.062 31.791 31.700 0.048 0.000 1.614 91 D N -1.298 119.213 120.400 0.186 0.000 2.469 91 D HA 0.079 4.719 4.640 -0.000 0.000 0.215 91 D C -0.338 176.053 176.300 0.152 0.000 1.154 91 D CA 0.011 54.109 54.000 0.164 0.000 0.832 91 D CB 0.337 41.240 40.800 0.171 0.000 1.008 91 D HN 0.197 nan 8.370 nan 0.000 0.506 92 Y N 0.376 120.677 120.300 0.002 0.000 2.638 92 Y HA 0.283 4.833 4.550 -0.000 0.000 0.367 92 Y C 1.322 177.221 175.900 -0.001 0.000 1.001 92 Y CA -0.493 57.607 58.100 -0.001 0.000 1.133 92 Y CB 0.755 39.212 38.460 -0.005 0.000 1.199 92 Y HN -0.281 nan 8.280 nan 0.000 0.642 93 R N 0.979 121.517 120.500 0.063 0.000 2.250 93 R HA 0.377 4.717 4.340 -0.000 0.000 0.194 93 R C 1.414 177.711 176.300 -0.005 0.000 0.927 93 R CA 0.671 56.791 56.100 0.034 0.000 1.052 93 R CB 0.268 30.579 30.300 0.019 0.000 1.055 93 R HN 0.353 nan 8.270 nan 0.000 0.537 94 A N 1.389 124.187 122.820 -0.037 0.000 2.426 94 A HA 0.128 4.448 4.320 -0.000 0.000 0.247 94 A C 0.088 177.642 177.584 -0.051 0.000 1.389 94 A CA 0.554 52.557 52.037 -0.058 0.000 1.129 94 A CB -0.518 18.430 19.000 -0.086 0.000 0.928 94 A HN 0.334 nan 8.150 nan 0.000 0.557 95 K N -3.327 117.059 120.400 -0.023 0.000 2.313 95 K HA 0.096 4.416 4.320 -0.000 0.000 0.159 95 K C 0.115 176.710 176.600 -0.009 0.000 1.815 95 K CA 0.321 56.603 56.287 -0.008 0.000 1.013 95 K CB -1.064 31.464 32.500 0.047 0.000 1.728 95 K HN 0.150 nan 8.250 nan 0.000 0.502 96 L N -0.098 121.117 121.223 -0.013 0.000 2.653 96 L HA 0.505 4.845 4.340 -0.000 0.000 0.230 96 L C 1.742 178.565 176.870 -0.078 0.000 1.055 96 L CA 0.942 55.774 54.840 -0.012 0.000 0.880 96 L CB 0.500 42.590 42.059 0.052 0.000 1.195 96 L HN 0.078 nan 8.230 nan 0.000 0.492 97 K N 0.558 120.917 120.400 -0.069 0.000 2.098 97 K HA 0.183 4.503 4.320 -0.000 0.000 0.203 97 K C -1.064 175.463 176.600 -0.121 0.000 1.051 97 K CA 0.901 57.143 56.287 -0.075 0.000 0.957 97 K CB -1.133 31.340 32.500 -0.045 0.000 0.738 97 K HN 0.142 nan 8.250 nan 0.000 0.447 98 P HA 0.017 nan 4.420 nan 0.000 0.251 98 P C -1.076 176.072 177.300 -0.254 0.000 1.251 98 P CA 0.605 63.617 63.100 -0.147 0.000 0.763 98 P CB 0.231 31.864 31.700 -0.112 0.000 1.067 99 L N -1.217 119.781 121.223 -0.376 0.000 2.541 99 L HA 0.300 4.640 4.340 -0.000 0.000 0.266 99 L C 1.324 177.845 176.870 -0.583 0.000 0.966 99 L CA -0.252 54.128 54.840 -0.767 0.000 0.871 99 L CB 1.024 42.177 42.059 -1.510 0.000 1.232 99 L HN -0.062 nan 8.230 nan 0.000 0.408 100 G N 1.990 110.594 108.800 -0.327 0.000 2.780 100 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.205 100 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.205 100 G C 1.169 176.118 174.900 0.083 0.000 1.158 100 G CA 0.157 45.205 45.100 -0.086 0.000 0.812 100 G HN 0.637 nan 8.290 nan 0.000 0.521 101 F N -1.045 118.898 119.950 -0.012 0.000 2.411 101 F HA -0.090 4.437 4.527 -0.000 0.000 0.299 101 F C 2.200 177.989 175.800 -0.018 0.000 1.077 101 F CA -0.231 57.758 58.000 -0.018 0.000 1.439 101 F CB 0.004 38.991 39.000 -0.022 0.000 1.085 101 F HN 0.296 nan 8.300 nan 0.000 0.564 102 L N -0.294 121.016 121.223 0.144 0.000 2.296 102 L HA 0.151 4.491 4.340 -0.000 0.000 0.193 102 L C 1.128 178.031 176.870 0.055 0.000 1.123 102 L CA 0.984 55.872 54.840 0.081 0.000 0.805 102 L CB -0.701 41.389 42.059 0.052 0.000 1.004 102 L HN -0.247 nan 8.230 nan 0.000 0.478 103 T N 1.672 116.249 114.554 0.038 0.000 2.897 103 T HA -0.099 4.251 4.350 -0.000 0.000 0.304 103 T C 0.783 175.502 174.700 0.033 0.000 1.051 103 T CA 0.451 62.568 62.100 0.028 0.000 1.132 103 T CB 0.220 69.098 68.868 0.017 0.000 1.066 103 T HN 0.295 nan 8.240 nan 0.000 0.518 104 R N 2.437 122.953 120.500 0.026 0.000 1.226 104 R HA -0.173 4.167 4.340 -0.000 0.000 0.108 104 R C -0.012 176.303 176.300 0.025 0.000 0.415 104 R CA 1.578 57.693 56.100 0.024 0.000 2.065 104 R CB -0.839 29.473 30.300 0.020 0.000 0.457 104 R HN 0.735 nan 8.270 nan 0.000 0.781 105 D N 0.300 120.710 120.400 0.017 0.000 2.502 105 D HA 0.004 4.644 4.640 -0.000 0.000 0.249 105 D C 0.671 176.979 176.300 0.014 0.000 1.188 105 D CA 0.975 54.984 54.000 0.015 0.000 0.890 105 D CB 0.608 41.413 40.800 0.010 0.000 1.140 105 D HN 0.597 nan 8.370 nan 0.000 0.505 106 A N 4.338 127.166 122.820 0.014 0.000 2.024 106 A HA -0.216 4.104 4.320 -0.000 0.000 0.220 106 A C 1.054 178.644 177.584 0.010 0.000 1.164 106 A CA 0.926 52.971 52.037 0.013 0.000 0.643 106 A CB -0.052 18.955 19.000 0.011 0.000 0.806 106 A HN 0.429 nan 8.150 nan 0.000 0.451 107 R N 0.079 120.584 120.500 0.009 0.000 2.291 107 R HA 0.374 4.714 4.340 -0.000 0.000 0.333 107 R C -0.239 176.065 176.300 0.007 0.000 1.082 107 R CA 0.271 56.375 56.100 0.007 0.000 0.948 107 R CB 0.290 30.594 30.300 0.006 0.000 1.009 107 R HN 0.291 nan 8.270 nan 0.000 0.460 108 V N 0.141 120.059 119.914 0.007 0.000 2.850 108 V HA 0.517 4.637 4.120 -0.000 0.000 0.315 108 V C 0.534 176.631 176.094 0.006 0.000 1.064 108 V CA -1.287 61.017 62.300 0.007 0.000 0.979 108 V CB 1.709 33.537 31.823 0.008 0.000 1.039 108 V HN 0.365 nan 8.190 nan 0.000 0.452 109 V N 3.144 123.062 119.914 0.006 0.000 3.032 109 V HA 0.157 4.277 4.120 -0.000 0.000 0.307 109 V C 0.594 176.691 176.094 0.006 0.000 1.097 109 V CA 0.491 62.795 62.300 0.006 0.000 1.191 109 V CB 0.334 32.161 31.823 0.006 0.000 0.964 109 V HN 1.226 nan 8.190 nan 0.000 0.494 110 E N 4.188 124.392 120.200 0.006 0.000 2.359 110 E HA 0.553 4.903 4.350 -0.000 0.000 0.266 110 E C 0.012 176.615 176.600 0.006 0.000 0.920 110 E CA -1.099 55.304 56.400 0.005 0.000 0.788 110 E CB 1.649 31.351 29.700 0.005 0.000 1.279 110 E HN 0.509 nan 8.360 nan 0.000 0.438 111 R N 0.677 121.178 120.500 0.001 0.000 3.136 111 R HA -0.116 4.224 4.340 -0.000 0.000 0.288 111 R C -0.429 175.877 176.300 0.009 0.000 0.985 111 R CA 0.674 56.773 56.100 -0.001 0.000 1.183 111 R CB 0.411 30.703 30.300 -0.014 0.000 1.167 111 R HN 0.634 nan 8.270 nan 0.000 0.509 112 K N 1.629 122.035 120.400 0.011 0.000 2.604 112 K HA 0.183 4.503 4.320 -0.000 0.000 0.247 112 K C -1.258 175.361 176.600 0.031 0.000 0.956 112 K CA -0.640 55.664 56.287 0.028 0.000 0.896 112 K CB 1.033 33.554 32.500 0.034 0.000 1.131 112 K HN 0.314 nan 8.250 nan 0.000 0.440 113 K N 2.722 123.154 120.400 0.053 0.000 2.219 113 K HA 0.124 4.444 4.320 -0.000 0.000 0.258 113 K C 0.081 176.808 176.600 0.213 0.000 1.008 113 K CA -0.230 56.113 56.287 0.094 0.000 0.928 113 K CB 0.133 32.719 32.500 0.143 0.000 0.983 113 K HN 0.427 nan 8.250 nan 0.000 0.484 114 Y N -1.572 118.719 120.300 -0.016 0.000 2.296 114 Y HA 0.269 4.819 4.550 -0.000 0.000 0.343 114 Y C 1.215 177.093 175.900 -0.037 0.000 1.292 114 Y CA -0.963 57.123 58.100 -0.024 0.000 1.490 114 Y CB 0.066 38.513 38.460 -0.021 0.000 1.359 114 Y HN 0.716 nan 8.280 nan 0.000 0.599 115 G N 1.879 110.652 108.800 -0.046 0.000 2.395 115 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.292 115 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.292 115 G C -0.588 174.244 174.900 -0.113 0.000 0.953 115 G CA 0.852 45.846 45.100 -0.178 0.000 1.207 115 G HN 0.770 nan 8.290 nan 0.000 0.503 116 K N -1.812 118.539 120.400 -0.081 0.000 2.740 116 K HA 0.188 4.508 4.320 -0.000 0.000 0.279 116 K C 0.482 177.052 176.600 -0.050 0.000 1.038 116 K CA -1.035 55.214 56.287 -0.063 0.000 0.887 116 K CB 0.610 33.121 32.500 0.018 0.000 1.411 116 K HN 0.077 nan 8.250 nan 0.000 0.381 117 H N 1.292 120.374 119.070 0.020 0.000 2.333 117 H HA 0.084 4.640 4.556 -0.000 0.000 0.302 117 H C -0.110 175.231 175.328 0.022 0.000 1.075 117 H CA 1.255 57.315 56.048 0.020 0.000 1.348 117 H CB 0.513 30.284 29.762 0.015 0.000 1.393 117 H HN 0.257 nan 8.280 nan 0.000 0.509 118 K N -0.453 120.041 120.400 0.155 0.000 3.253 118 K HA 0.422 4.742 4.320 -0.000 0.000 0.174 118 K C 0.234 176.873 176.600 0.065 0.000 1.071 118 K CA 0.384 56.725 56.287 0.091 0.000 0.836 118 K CB 1.643 34.185 32.500 0.070 0.000 0.922 118 K HN 0.186 nan 8.250 nan 0.000 0.565 119 A N 0.567 123.425 122.820 0.064 0.000 3.721 119 A HA -0.345 3.975 4.320 -0.000 0.000 0.270 119 A C 1.306 178.919 177.584 0.049 0.000 1.036 119 A CA 2.354 54.423 52.037 0.053 0.000 1.102 119 A CB -1.012 18.010 19.000 0.037 0.000 1.100 119 A HN 0.630 nan 8.150 nan 0.000 0.887 120 R N -3.082 117.448 120.500 0.050 0.000 4.897 120 R HA 0.172 4.512 4.340 -0.000 0.000 0.090 120 R C 0.667 176.994 176.300 0.045 0.000 0.661 120 R CA -0.221 55.904 56.100 0.041 0.000 1.205 120 R CB -0.041 30.278 30.300 0.032 0.000 1.492 120 R HN 0.280 nan 8.270 nan 0.000 0.398 121 R N 3.102 123.636 120.500 0.057 0.000 2.561 121 R HA 0.115 4.455 4.340 -0.000 0.000 0.347 121 R C -0.778 175.583 176.300 0.102 0.000 0.916 121 R CA 0.433 56.576 56.100 0.072 0.000 1.063 121 R CB -0.199 30.143 30.300 0.071 0.000 0.916 121 R HN 0.312 nan 8.270 nan 0.000 0.410 122 A N 7.324 130.186 122.820 0.069 0.000 2.246 122 A HA 0.581 4.901 4.320 -0.000 0.000 0.291 122 A C -2.090 175.556 177.584 0.104 0.000 1.103 122 A CA -1.315 50.746 52.037 0.041 0.000 0.844 122 A CB 0.216 19.209 19.000 -0.011 0.000 1.136 122 A HN 0.670 nan 8.150 nan 0.000 0.500 123 P HA 0.185 nan 4.420 nan 0.000 0.279 123 P C -0.809 176.554 177.300 0.105 0.000 1.239 123 P CA -0.283 62.886 63.100 0.114 0.000 0.789 123 P CB 0.493 32.180 31.700 -0.022 0.000 0.933 124 Q N 1.488 121.363 119.800 0.125 0.000 2.757 124 Q HA -0.150 4.190 4.340 -0.000 0.000 0.366 124 Q C -0.668 175.432 176.000 0.167 0.000 1.083 124 Q CA 1.024 56.898 55.803 0.119 0.000 1.146 124 Q CB -0.531 28.260 28.738 0.087 0.000 1.060 124 Q HN 0.432 nan 8.270 nan 0.000 0.416 125 Y N 3.084 123.391 120.300 0.012 0.000 2.393 125 Y HA 0.092 4.642 4.550 -0.000 0.000 0.338 125 Y C 0.561 176.462 175.900 0.003 0.000 1.029 125 Y CA -0.402 57.700 58.100 0.003 0.000 1.239 125 Y CB 0.699 39.159 38.460 0.001 0.000 1.170 125 Y HN 0.755 nan 8.280 nan 0.000 0.515 126 S N 4.577 120.368 115.700 0.150 0.000 2.338 126 S HA 0.015 4.485 4.470 -0.000 0.000 0.197 126 S C 1.141 175.553 174.600 -0.313 0.000 0.990 126 S CA 0.506 58.658 58.200 -0.080 0.000 0.920 126 S CB -0.023 63.189 63.200 0.019 0.000 0.903 126 S HN 0.889 nan 8.310 nan 0.000 0.542 127 K N 0.189 120.496 120.400 -0.155 0.000 5.642 127 K HA -0.239 4.081 4.320 -0.000 0.000 0.459 127 K C 0.379 176.924 176.600 -0.092 0.000 0.362 127 K CA 1.300 57.495 56.287 -0.154 0.000 1.950 127 K CB -1.518 30.704 32.500 -0.464 0.000 0.644 127 K HN 0.426 nan 8.250 nan 0.000 0.651 128 R N 0.000 120.429 120.500 -0.119 0.000 2.786 128 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 128 R CA 0.000 56.057 56.100 -0.071 0.000 0.921 128 R CB 0.000 30.257 30.300 -0.071 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535