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 2v46_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 0.000 176.627 176.600 0.044 0.000 1.382 2 E CA 0.000 56.424 56.400 0.040 0.000 0.976 2 E CB 0.000 29.713 29.700 0.021 0.000 0.812 3 Q N 0.231 120.016 119.800 -0.025 0.000 2.364 3 Q HA 0.288 4.628 4.340 0.000 0.000 0.251 3 Q C -2.093 173.791 176.000 -0.193 0.000 0.927 3 Q CA -0.506 55.312 55.803 0.024 0.000 0.924 3 Q CB 1.702 30.440 28.738 0.001 0.000 1.419 3 Q HN 0.103 nan 8.270 nan 0.000 0.427 4 Y N 1.567 121.598 120.300 -0.448 0.000 2.593 4 Y HA 0.328 4.878 4.550 0.000 0.000 0.331 4 Y C -0.903 174.949 175.900 -0.080 0.000 0.986 4 Y CA -1.060 56.645 58.100 -0.658 0.000 1.262 4 Y CB 0.328 38.295 38.460 -0.821 0.000 1.098 4 Y HN 0.523 nan 8.280 nan 0.000 0.506 5 Y N 2.325 122.721 120.300 0.159 0.000 2.417 5 Y HA 0.714 5.264 4.550 0.000 0.000 0.336 5 Y C 0.188 176.164 175.900 0.127 0.000 0.961 5 Y CA -1.057 57.152 58.100 0.182 0.000 1.215 5 Y CB 1.007 39.615 38.460 0.246 0.000 1.120 5 Y HN 0.687 nan 8.280 nan 0.000 0.499 6 G N 4.238 112.734 108.800 -0.507 0.000 2.422 6 G HA2 0.383 4.343 3.960 0.000 0.000 0.317 6 G HA3 0.383 4.343 3.960 0.000 0.000 0.317 6 G C -0.804 173.689 174.900 -0.678 0.000 1.210 6 G CA -0.697 44.177 45.100 -0.377 0.000 0.930 6 G HN 0.564 nan 8.290 nan 0.000 0.468 7 T N 1.373 115.680 114.554 -0.412 0.000 2.901 7 T HA 0.481 4.831 4.350 0.000 0.000 0.301 7 T C 0.858 175.469 174.700 -0.148 0.000 1.012 7 T CA 0.140 62.100 62.100 -0.233 0.000 1.135 7 T CB 1.560 70.505 68.868 0.128 0.000 0.936 7 T HN 0.631 nan 8.240 nan 0.000 0.539 8 G N 1.822 110.544 108.800 -0.130 0.000 2.371 8 G HA2 0.627 4.587 3.960 0.000 0.000 0.326 8 G HA3 0.627 4.587 3.960 0.000 0.000 0.326 8 G C -0.665 174.219 174.900 -0.027 0.000 1.127 8 G CA -0.745 44.305 45.100 -0.083 0.000 0.885 8 G HN 0.736 nan 8.290 nan 0.000 0.477 9 R N 1.307 121.799 120.500 -0.013 0.000 2.868 9 R HA 0.445 4.785 4.340 0.000 0.000 0.262 9 R C -1.641 174.663 176.300 0.006 0.000 1.163 9 R CA -0.761 55.341 56.100 0.004 0.000 1.105 9 R CB 1.291 31.600 30.300 0.015 0.000 1.270 9 R HN 0.704 nan 8.270 nan 0.000 0.437 10 R N 4.314 124.818 120.500 0.008 0.000 3.321 10 R HA 0.075 4.415 4.340 0.000 0.000 0.285 10 R C -1.808 174.496 176.300 0.007 0.000 1.149 10 R CA -0.285 55.819 56.100 0.008 0.000 1.191 10 R CB 0.728 31.032 30.300 0.007 0.000 1.276 10 R HN 0.825 nan 8.270 nan 0.000 0.429 11 K N 4.325 124.729 120.400 0.007 0.000 4.766 11 K HA -0.133 4.187 4.320 0.000 0.000 0.384 11 K C -0.271 176.333 176.600 0.006 0.000 1.097 11 K CA 1.218 57.508 56.287 0.005 0.000 1.147 11 K CB -0.431 32.070 32.500 0.001 0.000 1.603 11 K HN 0.890 nan 8.250 nan 0.000 0.421 12 E N -2.927 117.279 120.200 0.008 0.000 3.208 12 E HA -0.282 4.069 4.350 0.000 0.000 0.277 12 E C -0.259 176.350 176.600 0.014 0.000 0.989 12 E CA 1.857 58.263 56.400 0.011 0.000 0.850 12 E CB -1.371 28.334 29.700 0.009 0.000 1.429 12 E HN 0.686 nan 8.360 nan 0.000 0.463 13 A N 0.765 123.594 122.820 0.015 0.000 2.293 13 A HA 0.553 4.873 4.320 0.000 0.000 0.312 13 A C -0.072 177.524 177.584 0.019 0.000 1.309 13 A CA -0.453 51.596 52.037 0.021 0.000 0.839 13 A CB 1.148 20.160 19.000 0.019 0.000 1.155 13 A HN -0.024 nan 8.150 nan 0.000 0.501 14 V N 1.736 121.663 119.914 0.021 0.000 2.513 14 V HA 0.802 4.922 4.120 0.000 0.000 0.299 14 V C 0.452 176.550 176.094 0.008 0.000 1.035 14 V CA -0.225 62.084 62.300 0.016 0.000 0.889 14 V CB 1.589 33.425 31.823 0.022 0.000 0.988 14 V HN 1.128 nan 8.190 nan 0.000 0.440 15 A N 5.016 127.830 122.820 -0.010 0.000 2.380 15 A HA 0.907 5.227 4.320 0.000 0.000 0.315 15 A C -0.487 177.055 177.584 -0.069 0.000 1.101 15 A CA -0.892 51.116 52.037 -0.048 0.000 0.771 15 A CB 1.481 20.445 19.000 -0.060 0.000 1.287 15 A HN 0.809 nan 8.150 nan 0.000 0.436 16 R N 0.599 121.025 120.500 -0.124 0.000 2.437 16 R HA 0.562 4.902 4.340 0.000 0.000 0.310 16 R C -1.599 174.501 176.300 -0.333 0.000 0.955 16 R CA -0.630 55.435 56.100 -0.058 0.000 0.851 16 R CB 2.053 32.299 30.300 -0.089 0.000 1.161 16 R HN 0.371 nan 8.270 nan 0.000 0.446 17 V N 5.130 124.730 119.914 -0.524 0.000 2.304 17 V HA 0.360 4.480 4.120 0.000 0.000 0.278 17 V C -0.415 175.701 176.094 0.036 0.000 1.018 17 V CA -0.506 61.565 62.300 -0.382 0.000 0.814 17 V CB 0.542 32.115 31.823 -0.415 0.000 1.021 17 V HN 0.644 nan 8.190 nan 0.000 0.440 18 F N 5.182 125.159 119.950 0.045 0.000 2.404 18 F HA 0.647 5.174 4.527 0.000 0.000 0.339 18 F C 0.108 175.962 175.800 0.089 0.000 1.105 18 F CA -0.827 57.278 58.000 0.176 0.000 1.087 18 F CB 1.504 40.693 39.000 0.314 0.000 1.143 18 F HN 0.223 nan 8.300 nan 0.000 0.491 19 L N 3.252 124.637 121.223 0.271 0.000 2.371 19 L HA 0.695 5.035 4.340 0.000 0.000 0.262 19 L C -1.019 175.939 176.870 0.146 0.000 1.006 19 L CA -0.952 53.919 54.840 0.050 0.000 0.818 19 L CB 2.819 44.675 42.059 -0.338 0.000 1.354 19 L HN 0.637 nan 8.230 nan 0.000 0.415 20 R N 1.886 122.402 120.500 0.028 0.000 2.678 20 R HA 0.268 4.608 4.340 0.000 0.000 0.267 20 R C -2.819 173.502 176.300 0.034 0.000 1.173 20 R CA -1.392 54.792 56.100 0.141 0.000 1.061 20 R CB 1.815 32.185 30.300 0.117 0.000 1.262 20 R HN 0.221 nan 8.270 nan 0.000 0.427 21 P HA 0.140 nan 4.420 nan 0.000 0.265 21 P C 0.057 177.275 177.300 -0.138 0.000 1.187 21 P CA 0.438 63.395 63.100 -0.238 0.000 0.766 21 P CB 0.871 32.390 31.700 -0.303 0.000 0.820 22 G N 1.811 110.511 108.800 -0.166 0.000 2.566 22 G HA2 -0.068 3.892 3.960 0.000 0.000 0.138 22 G HA3 -0.068 3.892 3.960 0.000 0.000 0.138 22 G C 0.326 175.178 174.900 -0.080 0.000 1.133 22 G CA -0.463 44.581 45.100 -0.095 0.000 1.037 22 G HN 0.411 nan 8.290 nan 0.000 0.491 23 N N 0.936 119.609 118.700 -0.045 0.000 2.520 23 N HA 0.184 4.924 4.740 0.000 0.000 0.185 23 N C 1.652 177.150 175.510 -0.020 0.000 1.068 23 N CA 1.007 54.039 53.050 -0.029 0.000 0.911 23 N CB 0.141 38.619 38.487 -0.014 0.000 0.961 23 N HN 1.501 nan 8.380 nan 0.000 0.446 24 G N 2.029 110.816 108.800 -0.021 0.000 2.168 24 G HA2 -0.356 3.604 3.960 0.000 0.000 0.263 24 G HA3 -0.356 3.604 3.960 0.000 0.000 0.263 24 G C -0.008 174.895 174.900 0.005 0.000 0.977 24 G CA 0.368 45.464 45.100 -0.006 0.000 0.659 24 G HN 0.551 nan 8.290 nan 0.000 0.533 25 K N 0.408 120.816 120.400 0.013 0.000 2.307 25 K HA 0.467 4.787 4.320 0.000 0.000 0.285 25 K C 0.115 176.738 176.600 0.038 0.000 1.073 25 K CA -0.620 55.686 56.287 0.031 0.000 0.996 25 K CB 1.250 33.767 32.500 0.029 0.000 0.994 25 K HN 0.058 nan 8.250 nan 0.000 0.452 26 V N 4.114 124.046 119.914 0.030 0.000 2.439 26 V HA 0.084 4.204 4.120 0.000 0.000 0.271 26 V C 0.209 176.336 176.094 0.055 0.000 1.040 26 V CA 0.005 62.303 62.300 -0.004 0.000 1.002 26 V CB 0.976 32.702 31.823 -0.161 0.000 1.000 26 V HN 0.878 nan 8.190 nan 0.000 0.477 27 T N 4.207 118.803 114.554 0.070 0.000 2.906 27 T HA 0.831 5.181 4.350 0.000 0.000 0.295 27 T C -0.803 173.896 174.700 -0.002 0.000 1.075 27 T CA -0.301 61.847 62.100 0.079 0.000 1.005 27 T CB 2.037 70.998 68.868 0.155 0.000 1.136 27 T HN 0.405 nan 8.240 nan 0.000 0.498 28 V N 1.626 121.483 119.914 -0.096 0.000 3.279 28 V HA 0.355 4.475 4.120 0.000 0.000 0.296 28 V C -0.391 175.545 176.094 -0.264 0.000 1.470 28 V CA -1.329 60.809 62.300 -0.270 0.000 1.065 28 V CB 1.947 33.576 31.823 -0.323 0.000 1.124 28 V HN 0.930 nan 8.190 nan 0.000 0.461 29 N N 1.922 120.440 118.700 -0.304 0.000 2.691 29 N HA -0.174 4.566 4.740 0.000 0.000 0.257 29 N C 0.939 176.334 175.510 -0.192 0.000 0.966 29 N CA 1.984 54.870 53.050 -0.273 0.000 0.810 29 N CB -0.798 37.421 38.487 -0.447 0.000 0.932 29 N HN 1.731 nan 8.380 nan 0.000 0.546 30 G N -2.170 106.585 108.800 -0.075 0.000 2.137 30 G HA2 -0.301 3.659 3.960 0.000 0.000 0.237 30 G HA3 -0.301 3.659 3.960 0.000 0.000 0.237 30 G C -0.010 174.864 174.900 -0.043 0.000 1.002 30 G CA 0.666 45.748 45.100 -0.031 0.000 0.702 30 G HN 0.591 nan 8.290 nan 0.000 0.515 31 Q N -1.379 118.384 119.800 -0.061 0.000 2.833 31 Q HA 0.568 4.908 4.340 0.000 0.000 0.340 31 Q C -1.247 174.743 176.000 -0.017 0.000 0.800 31 Q CA -0.814 54.965 55.803 -0.039 0.000 0.821 31 Q CB 0.856 29.562 28.738 -0.053 0.000 1.340 31 Q HN 0.140 nan 8.270 nan 0.000 0.515 32 D N -0.532 119.871 120.400 0.006 0.000 2.272 32 D HA 0.194 4.834 4.640 0.000 0.000 0.247 32 D C 0.110 176.439 176.300 0.049 0.000 0.990 32 D CA -0.282 53.742 54.000 0.039 0.000 0.931 32 D CB 1.171 41.998 40.800 0.047 0.000 1.195 32 D HN 0.367 nan 8.370 nan 0.000 0.477 33 F N 3.099 122.988 119.950 -0.101 0.000 2.015 33 F HA -0.236 4.291 4.527 0.000 0.000 0.297 33 F C 1.226 176.978 175.800 -0.081 0.000 1.141 33 F CA 1.630 59.531 58.000 -0.165 0.000 1.192 33 F CB -0.792 38.145 39.000 -0.105 0.000 0.957 33 F HN 0.338 nan 8.300 nan 0.000 0.491 34 N N 0.611 119.141 118.700 -0.283 0.000 2.581 34 N HA 0.026 4.766 4.740 0.000 0.000 0.230 34 N C 0.866 176.297 175.510 -0.131 0.000 1.310 34 N CA 0.711 53.565 53.050 -0.327 0.000 0.886 34 N CB -0.160 38.229 38.487 -0.162 0.000 1.205 34 N HN 0.664 nan 8.380 nan 0.000 0.488 35 E N -1.790 118.361 120.200 -0.081 0.000 2.608 35 E HA 0.012 4.362 4.350 0.000 0.000 0.204 35 E C 0.575 177.227 176.600 0.086 0.000 0.884 35 E CA -0.071 56.331 56.400 0.004 0.000 1.533 35 E CB -0.089 29.623 29.700 0.020 0.000 1.559 35 E HN 0.280 nan 8.360 nan 0.000 0.864 36 Y N -0.077 120.163 120.300 -0.100 0.000 2.389 36 Y HA 0.278 4.828 4.550 0.000 0.000 0.292 36 Y C 0.489 176.519 175.900 0.216 0.000 1.117 36 Y CA 0.643 58.726 58.100 -0.028 0.000 1.195 36 Y CB 0.468 38.813 38.460 -0.191 0.000 1.076 36 Y HN -0.012 nan 8.280 nan 0.000 0.548 37 F N 1.756 121.636 119.950 -0.116 0.000 2.916 37 F HA 0.195 4.722 4.527 0.000 0.000 0.294 37 F C 0.546 176.198 175.800 -0.247 0.000 1.189 37 F CA -0.606 57.245 58.000 -0.249 0.000 1.369 37 F CB -0.193 38.628 39.000 -0.299 0.000 0.961 37 F HN -0.022 nan 8.300 nan 0.000 0.508 38 Q N 1.124 120.929 119.800 0.007 0.000 2.281 38 Q HA 0.384 4.725 4.340 0.000 0.000 0.267 38 Q C 0.951 176.927 176.000 -0.041 0.000 1.053 38 Q CA 1.000 56.782 55.803 -0.035 0.000 0.905 38 Q CB 0.884 29.614 28.738 -0.013 0.000 1.195 38 Q HN 0.671 nan 8.270 nan 0.000 0.398 39 G N 3.844 112.613 108.800 -0.052 0.000 3.400 39 G HA2 -0.284 3.676 3.960 0.000 0.000 0.209 39 G HA3 -0.284 3.676 3.960 0.000 0.000 0.209 39 G C 0.043 174.905 174.900 -0.064 0.000 1.411 39 G CA -0.099 44.971 45.100 -0.050 0.000 0.917 39 G HN 0.626 nan 8.290 nan 0.000 0.570 40 L N 2.642 123.813 121.223 -0.087 0.000 2.827 40 L HA 0.075 4.415 4.340 0.000 0.000 0.280 40 L C 2.180 178.991 176.870 -0.098 0.000 1.122 40 L CA -0.060 54.709 54.840 -0.118 0.000 1.044 40 L CB 0.360 42.295 42.059 -0.206 0.000 1.402 40 L HN 0.250 nan 8.230 nan 0.000 0.467 41 V N 2.849 122.721 119.914 -0.068 0.000 2.358 41 V HA -0.254 3.866 4.120 0.000 0.000 0.246 41 V C 2.487 178.565 176.094 -0.027 0.000 1.047 41 V CA 1.690 63.965 62.300 -0.042 0.000 1.035 41 V CB -0.696 31.111 31.823 -0.027 0.000 0.658 41 V HN 0.841 nan 8.190 nan 0.000 0.452 42 R N 0.331 120.804 120.500 -0.045 0.000 2.261 42 R HA -0.221 4.119 4.340 0.000 0.000 0.236 42 R C 2.216 178.518 176.300 0.003 0.000 1.141 42 R CA 1.199 57.283 56.100 -0.027 0.000 1.001 42 R CB -0.423 29.843 30.300 -0.056 0.000 0.866 42 R HN 0.533 nan 8.270 nan 0.000 0.468 43 A N 0.758 123.571 122.820 -0.012 0.000 1.870 43 A HA -0.270 4.050 4.320 0.000 0.000 0.219 43 A C 2.221 180.036 177.584 0.385 0.000 1.224 43 A CA 2.489 54.613 52.037 0.145 0.000 0.650 43 A CB -1.337 17.711 19.000 0.080 0.000 0.836 43 A HN 0.392 nan 8.150 nan 0.000 0.454 44 V N -2.149 117.947 119.914 0.304 0.000 2.527 44 V HA -0.219 3.901 4.120 0.000 0.000 0.255 44 V C 2.432 178.647 176.094 0.202 0.000 1.081 44 V CA 2.301 64.793 62.300 0.320 0.000 1.092 44 V CB -1.809 30.124 31.823 0.183 0.000 0.673 44 V HN 0.729 nan 8.190 nan 0.000 0.470 45 A N 0.810 123.718 122.820 0.145 0.000 1.902 45 A HA 0.058 4.378 4.320 0.000 0.000 0.217 45 A C 2.610 180.236 177.584 0.069 0.000 1.181 45 A CA 2.481 54.575 52.037 0.095 0.000 0.623 45 A CB -1.196 17.847 19.000 0.072 0.000 0.818 45 A HN 1.123 nan 8.150 nan 0.000 0.443 46 A N -0.690 122.190 122.820 0.100 0.000 1.958 46 A HA -0.126 4.194 4.320 0.000 0.000 0.221 46 A C 1.832 179.374 177.584 -0.070 0.000 1.178 46 A CA 2.021 54.084 52.037 0.044 0.000 0.642 46 A CB -0.461 18.641 19.000 0.170 0.000 0.816 46 A HN 0.449 nan 8.150 nan 0.000 0.453 47 L N -1.050 120.132 121.223 -0.069 0.000 2.529 47 L HA 0.122 4.462 4.340 0.000 0.000 0.223 47 L C 1.976 178.790 176.870 -0.093 0.000 1.113 47 L CA 1.211 55.964 54.840 -0.146 0.000 0.861 47 L CB -0.446 41.498 42.059 -0.191 0.000 1.012 47 L HN 0.430 nan 8.230 nan 0.000 0.461 48 E N 1.450 121.632 120.200 -0.031 0.000 2.147 48 E HA -0.190 4.160 4.350 0.000 0.000 0.199 48 E C -0.720 175.852 176.600 -0.047 0.000 1.005 48 E CA 1.712 58.119 56.400 0.012 0.000 0.810 48 E CB -1.050 28.698 29.700 0.081 0.000 0.736 48 E HN 0.297 nan 8.360 nan 0.000 0.460 49 P HA -0.099 nan 4.420 nan 0.000 0.234 49 P C 0.999 178.116 177.300 -0.304 0.000 1.167 49 P CA 0.861 63.599 63.100 -0.603 0.000 0.763 49 P CB 0.010 31.013 31.700 -1.162 0.000 0.835 50 L N -0.806 120.307 121.223 -0.183 0.000 2.270 50 L HA 0.063 4.403 4.340 0.000 0.000 0.210 50 L C 2.717 179.570 176.870 -0.028 0.000 1.104 50 L CA 0.848 55.612 54.840 -0.126 0.000 0.804 50 L CB -0.453 41.528 42.059 -0.130 0.000 0.937 50 L HN -0.105 nan 8.230 nan 0.000 0.450 51 R N 0.180 120.682 120.500 0.005 0.000 2.161 51 R HA 0.085 4.425 4.340 0.000 0.000 0.213 51 R C 2.250 178.602 176.300 0.086 0.000 1.055 51 R CA 0.852 56.983 56.100 0.052 0.000 0.996 51 R CB -0.289 30.044 30.300 0.054 0.000 0.901 51 R HN 0.208 nan 8.270 nan 0.000 0.456 52 A N 1.099 123.989 122.820 0.116 0.000 2.168 52 A HA -0.047 4.273 4.320 0.000 0.000 0.215 52 A C 2.009 179.684 177.584 0.152 0.000 1.152 52 A CA 1.267 53.406 52.037 0.171 0.000 0.716 52 A CB -0.153 19.052 19.000 0.342 0.000 0.794 52 A HN 0.254 nan 8.150 nan 0.000 0.465 53 V N -5.721 114.276 119.914 0.138 0.000 3.612 53 V HA 0.229 4.349 4.120 0.000 0.000 0.268 53 V C 0.496 176.716 176.094 0.210 0.000 1.365 53 V CA 0.878 63.301 62.300 0.205 0.000 1.044 53 V CB 0.144 32.100 31.823 0.222 0.000 0.820 53 V HN 0.384 nan 8.190 nan 0.000 0.444 54 D N 1.109 121.561 120.400 0.087 0.000 3.196 54 D HA -0.178 4.462 4.640 0.000 0.000 0.237 54 D C 1.291 177.694 176.300 0.171 0.000 0.807 54 D CA 1.482 55.561 54.000 0.131 0.000 2.019 54 D CB -1.694 39.198 40.800 0.153 0.000 1.261 54 D HN 0.817 nan 8.370 nan 0.000 0.608 55 A N 1.172 124.075 122.820 0.140 0.000 2.462 55 A HA 0.454 4.774 4.320 0.000 0.000 0.261 55 A C 1.848 179.477 177.584 0.075 0.000 1.323 55 A CA -0.008 52.118 52.037 0.147 0.000 0.913 55 A CB -0.339 18.648 19.000 -0.021 0.000 1.028 55 A HN 0.348 nan 8.150 nan 0.000 0.511 56 L N -1.345 119.915 121.223 0.062 0.000 2.191 56 L HA -0.015 4.325 4.340 0.000 0.000 0.212 56 L C 1.536 178.422 176.870 0.027 0.000 1.103 56 L CA 1.746 56.605 54.840 0.033 0.000 0.769 56 L CB 0.140 42.221 42.059 0.037 0.000 0.908 56 L HN 0.509 nan 8.230 nan 0.000 0.438 57 G N -1.817 107.008 108.800 0.042 0.000 4.260 57 G HA2 -0.025 3.935 3.960 0.000 0.000 0.204 57 G HA3 -0.025 3.935 3.960 0.000 0.000 0.204 57 G C 0.918 175.805 174.900 -0.022 0.000 0.952 57 G CA -0.187 44.923 45.100 0.018 0.000 0.815 57 G HN 0.106 nan 8.290 nan 0.000 0.465 58 R N -0.062 120.430 120.500 -0.012 0.000 2.357 58 R HA 0.188 4.528 4.340 0.000 0.000 0.202 58 R C -0.558 175.281 176.300 -0.768 0.000 1.047 58 R CA 0.720 56.637 56.100 -0.306 0.000 1.034 58 R CB -0.159 29.984 30.300 -0.262 0.000 0.875 58 R HN 0.198 nan 8.270 nan 0.000 0.473 59 F N -1.039 118.826 119.950 -0.142 0.000 2.585 59 F HA 0.159 4.686 4.527 0.000 0.000 0.319 59 F C 0.644 176.351 175.800 -0.155 0.000 1.165 59 F CA -1.409 56.466 58.000 -0.207 0.000 0.949 59 F CB 1.509 40.288 39.000 -0.369 0.000 1.218 59 F HN -0.220 nan 8.300 nan 0.000 0.453 60 D N 3.130 123.536 120.400 0.009 0.000 2.133 60 D HA -0.193 4.447 4.640 0.000 0.000 0.192 60 D C 0.694 177.010 176.300 0.027 0.000 1.001 60 D CA 2.138 56.145 54.000 0.013 0.000 0.844 60 D CB 0.108 40.917 40.800 0.016 0.000 0.944 60 D HN 0.893 nan 8.370 nan 0.000 0.447 61 A N -0.548 122.289 122.820 0.029 0.000 1.554 61 A HA -0.232 4.088 4.320 0.000 0.000 0.210 61 A C -0.688 176.947 177.584 0.085 0.000 1.250 61 A CA 0.770 52.807 52.037 -0.000 0.000 0.617 61 A CB -2.206 16.742 19.000 -0.087 0.000 1.224 61 A HN 0.468 nan 8.150 nan 0.000 0.190 62 Y N 4.048 124.348 120.300 0.001 0.000 2.447 62 Y HA 0.637 5.187 4.550 0.000 0.000 0.325 62 Y C -0.295 175.587 175.900 -0.029 0.000 0.976 62 Y CA -1.511 56.604 58.100 0.025 0.000 1.280 62 Y CB 0.531 39.071 38.460 0.132 0.000 1.104 62 Y HN 0.670 nan 8.280 nan 0.000 0.486 63 I N 3.404 123.686 120.570 -0.481 0.000 2.947 63 I HA 0.696 4.866 4.170 0.000 0.000 0.314 63 I C -0.183 175.503 176.117 -0.718 0.000 1.028 63 I CA -0.724 60.244 61.300 -0.552 0.000 1.077 63 I CB 2.049 39.850 38.000 -0.332 0.000 1.274 63 I HN 0.478 nan 8.210 nan 0.000 0.485 64 T N 2.256 116.465 114.554 -0.576 0.000 3.566 64 T HA 0.400 4.750 4.350 0.000 0.000 0.330 64 T C -1.054 173.488 174.700 -0.263 0.000 0.877 64 T CA -0.304 61.525 62.100 -0.451 0.000 1.030 64 T CB 1.151 69.707 68.868 -0.520 0.000 1.033 64 T HN 0.479 nan 8.240 nan 0.000 0.463 65 V N 3.810 123.629 119.914 -0.158 0.000 3.093 65 V HA 0.908 5.029 4.120 0.000 0.000 0.320 65 V C -1.056 175.032 176.094 -0.011 0.000 1.093 65 V CA -0.684 61.585 62.300 -0.051 0.000 1.016 65 V CB 1.930 33.778 31.823 0.041 0.000 1.096 65 V HN 0.865 nan 8.190 nan 0.000 0.452 66 R N 1.702 122.216 120.500 0.022 0.000 2.808 66 R HA 0.573 4.913 4.340 0.000 0.000 0.254 66 R C -0.745 175.578 176.300 0.039 0.000 1.145 66 R CA -0.064 56.057 56.100 0.035 0.000 1.066 66 R CB 1.703 32.010 30.300 0.011 0.000 1.268 66 R HN 1.514 nan 8.270 nan 0.000 0.447 67 G N 1.170 110.000 108.800 0.049 0.000 2.627 67 G HA2 0.401 4.361 3.960 0.000 0.000 0.680 67 G HA3 0.401 4.361 3.960 0.000 0.000 0.680 67 G C 0.208 175.129 174.900 0.036 0.000 1.341 67 G CA -0.112 45.009 45.100 0.036 0.000 0.835 67 G HN 1.159 nan 8.290 nan 0.000 0.643 68 G N 0.092 108.906 108.800 0.024 0.000 2.527 68 G HA2 0.476 4.436 3.960 0.000 0.000 0.268 68 G HA3 0.476 4.436 3.960 0.000 0.000 0.268 68 G C 1.023 175.930 174.900 0.012 0.000 1.175 68 G CA 1.179 46.287 45.100 0.014 0.000 0.962 68 G HN 2.644 nan 8.290 nan 0.000 0.560 69 G N -1.476 107.321 108.800 -0.004 0.000 2.533 69 G HA2 0.651 4.611 3.960 0.000 0.000 0.304 69 G HA3 0.651 4.611 3.960 0.000 0.000 0.304 69 G C 0.472 175.344 174.900 -0.046 0.000 1.263 69 G CA 0.694 45.781 45.100 -0.022 0.000 0.964 69 G HN 0.890 nan 8.290 nan 0.000 0.479 70 K N 0.590 120.940 120.400 -0.083 0.000 2.071 70 K HA -0.240 4.080 4.320 0.000 0.000 0.217 70 K C 2.689 179.118 176.600 -0.285 0.000 1.054 70 K CA 2.709 58.888 56.287 -0.180 0.000 0.937 70 K CB -0.451 31.884 32.500 -0.275 0.000 0.719 70 K HN 0.468 nan 8.250 nan 0.000 0.454 71 S N -1.057 114.491 115.700 -0.252 0.000 2.359 71 S HA -0.111 4.359 4.470 0.000 0.000 0.224 71 S C 2.131 176.629 174.600 -0.170 0.000 1.035 71 S CA 1.721 59.769 58.200 -0.255 0.000 1.018 71 S CB -0.919 62.180 63.200 -0.168 0.000 0.876 71 S HN 0.522 nan 8.310 nan 0.000 0.448 72 G N 0.439 109.182 108.800 -0.096 0.000 2.432 72 G HA2 -0.175 3.785 3.960 0.000 0.000 0.219 72 G HA3 -0.175 3.785 3.960 0.000 0.000 0.219 72 G C 1.444 176.332 174.900 -0.020 0.000 1.135 72 G CA 0.709 45.782 45.100 -0.046 0.000 0.767 72 G HN 0.671 nan 8.290 nan 0.000 0.550 73 Q N -0.496 119.301 119.800 -0.005 0.000 2.500 73 Q HA 0.111 4.451 4.340 0.000 0.000 0.213 73 Q C 2.137 178.227 176.000 0.150 0.000 0.974 73 Q CA 0.383 56.249 55.803 0.106 0.000 0.918 73 Q CB -0.015 28.856 28.738 0.222 0.000 0.980 73 Q HN 0.601 nan 8.270 nan 0.000 0.505 74 I N -0.452 120.096 120.570 -0.036 0.000 3.039 74 I HA -0.101 4.069 4.170 0.000 0.000 0.270 74 I C 1.395 177.514 176.117 0.004 0.000 1.150 74 I CA 0.318 61.594 61.300 -0.040 0.000 1.448 74 I CB 0.019 37.812 38.000 -0.345 0.000 1.197 74 I HN 0.011 nan 8.210 nan 0.000 0.450 75 D N 1.774 122.156 120.400 -0.030 0.000 2.263 75 D HA -0.101 4.539 4.640 0.000 0.000 0.208 75 D C 2.087 178.387 176.300 -0.001 0.000 0.971 75 D CA 1.324 55.318 54.000 -0.011 0.000 0.867 75 D CB 0.224 41.015 40.800 -0.015 0.000 0.929 75 D HN 0.350 nan 8.370 nan 0.000 0.492 76 A N 1.241 124.065 122.820 0.007 0.000 1.831 76 A HA -0.076 4.244 4.320 0.000 0.000 0.213 76 A C 2.334 179.908 177.584 -0.016 0.000 1.223 76 A CA 0.509 52.547 52.037 0.003 0.000 0.604 76 A CB -0.787 18.224 19.000 0.018 0.000 0.878 76 A HN 0.092 nan 8.150 nan 0.000 0.450 77 I N 0.309 120.885 120.570 0.009 0.000 2.181 77 I HA -0.372 3.798 4.170 0.000 0.000 0.247 77 I C 2.595 178.662 176.117 -0.083 0.000 1.081 77 I CA 1.995 63.273 61.300 -0.036 0.000 1.340 77 I CB -0.401 37.618 38.000 0.031 0.000 1.036 77 I HN 0.397 nan 8.210 nan 0.000 0.417 78 K N 1.141 121.508 120.400 -0.056 0.000 2.077 78 K HA -0.256 4.064 4.320 0.000 0.000 0.213 78 K C 2.079 178.590 176.600 -0.150 0.000 1.051 78 K CA 1.930 58.153 56.287 -0.107 0.000 0.929 78 K CB -0.401 32.066 32.500 -0.055 0.000 0.715 78 K HN 0.309 nan 8.250 nan 0.000 0.451 79 L N 0.355 121.521 121.223 -0.095 0.000 2.202 79 L HA 0.046 4.386 4.340 0.000 0.000 0.205 79 L C 2.319 179.120 176.870 -0.115 0.000 1.083 79 L CA 1.781 56.569 54.840 -0.086 0.000 0.790 79 L CB -1.399 40.641 42.059 -0.033 0.000 0.942 79 L HN 0.336 nan 8.230 nan 0.000 0.452 80 G N 0.854 109.576 108.800 -0.129 0.000 2.440 80 G HA2 -0.242 3.718 3.960 0.000 0.000 0.218 80 G HA3 -0.242 3.718 3.960 0.000 0.000 0.218 80 G C 1.479 176.240 174.900 -0.231 0.000 1.154 80 G CA 0.871 45.859 45.100 -0.187 0.000 0.767 80 G HN 0.344 nan 8.290 nan 0.000 0.552 81 I N 1.634 122.071 120.570 -0.221 0.000 2.439 81 I HA 0.005 4.175 4.170 0.000 0.000 0.251 81 I C 3.107 179.086 176.117 -0.230 0.000 1.139 81 I CA 1.004 62.157 61.300 -0.245 0.000 1.438 81 I CB -1.354 36.494 38.000 -0.253 0.000 1.085 81 I HN 0.237 nan 8.210 nan 0.000 0.427 82 A N 0.825 123.518 122.820 -0.213 0.000 2.121 82 A HA -0.171 4.149 4.320 0.000 0.000 0.218 82 A C 2.520 180.038 177.584 -0.109 0.000 1.154 82 A CA 1.192 53.117 52.037 -0.186 0.000 0.679 82 A CB -0.593 18.287 19.000 -0.201 0.000 0.795 82 A HN 0.398 nan 8.150 nan 0.000 0.458 83 R N -1.006 119.425 120.500 -0.114 0.000 2.156 83 R HA 0.194 4.534 4.340 0.000 0.000 0.207 83 R C 2.167 178.429 176.300 -0.063 0.000 1.040 83 R CA 1.017 57.074 56.100 -0.071 0.000 1.013 83 R CB -0.217 30.036 30.300 -0.079 0.000 0.931 83 R HN 0.369 nan 8.270 nan 0.000 0.465 84 A N 1.600 124.349 122.820 -0.118 0.000 1.873 84 A HA -0.118 4.202 4.320 0.000 0.000 0.215 84 A C 1.989 179.547 177.584 -0.043 0.000 1.186 84 A CA 1.319 53.314 52.037 -0.070 0.000 0.616 84 A CB -0.492 18.416 19.000 -0.153 0.000 0.823 84 A HN 0.390 nan 8.150 nan 0.000 0.442 85 L N -1.872 119.261 121.223 -0.150 0.000 2.456 85 L HA 0.072 4.412 4.340 0.000 0.000 0.224 85 L C 1.792 178.585 176.870 -0.128 0.000 1.148 85 L CA 1.436 56.148 54.840 -0.213 0.000 0.825 85 L CB -0.946 40.955 42.059 -0.262 0.000 0.937 85 L HN 0.093 nan 8.230 nan 0.000 0.450 86 V N -0.963 118.936 119.914 -0.026 0.000 2.922 86 V HA -0.056 4.064 4.120 0.000 0.000 0.242 86 V C 2.501 178.626 176.094 0.051 0.000 1.094 86 V CA 1.319 63.642 62.300 0.038 0.000 1.106 86 V CB 0.446 32.299 31.823 0.049 0.000 0.799 86 V HN 0.720 nan 8.190 nan 0.000 0.474 87 Q N -0.422 119.417 119.800 0.064 0.000 1.993 87 Q HA -0.242 4.098 4.340 0.000 0.000 0.202 87 Q C 1.494 177.533 176.000 0.064 0.000 0.984 87 Q CA 2.162 58.013 55.803 0.080 0.000 0.837 87 Q CB -0.389 28.431 28.738 0.138 0.000 0.902 87 Q HN 0.685 nan 8.270 nan 0.000 0.423 88 Y N 1.305 121.585 120.300 -0.034 0.000 2.497 88 Y HA 0.135 4.685 4.550 0.000 0.000 0.345 88 Y C -0.434 175.426 175.900 -0.067 0.000 1.204 88 Y CA 0.438 58.504 58.100 -0.057 0.000 1.265 88 Y CB 0.041 38.490 38.460 -0.019 0.000 1.121 88 Y HN 0.161 nan 8.280 nan 0.000 0.493 89 N N -0.235 118.480 118.700 0.026 0.000 4.614 89 N HA -0.008 4.732 4.740 0.000 0.000 0.158 89 N C -2.884 172.711 175.510 0.142 0.000 1.311 89 N CA -0.269 52.820 53.050 0.066 0.000 0.922 89 N CB 1.061 39.520 38.487 -0.047 0.000 1.696 89 N HN -0.125 nan 8.380 nan 0.000 0.871 90 P HA 0.063 nan 4.420 nan 0.000 0.256 90 P C 0.397 177.772 177.300 0.126 0.000 1.335 90 P CA 0.518 63.677 63.100 0.099 0.000 0.808 90 P CB 0.585 32.316 31.700 0.052 0.000 1.305 91 D N -0.615 119.911 120.400 0.212 0.000 2.277 91 D HA -0.047 4.593 4.640 0.000 0.000 0.209 91 D C 0.334 176.704 176.300 0.118 0.000 0.970 91 D CA 0.517 54.612 54.000 0.159 0.000 0.874 91 D CB -0.019 40.893 40.800 0.188 0.000 0.982 91 D HN 0.094 nan 8.370 nan 0.000 0.504 92 Y N 1.075 121.399 120.300 0.039 0.000 3.007 92 Y HA 0.144 4.694 4.550 0.000 0.000 0.390 92 Y C 1.671 177.596 175.900 0.042 0.000 1.065 92 Y CA -0.004 58.121 58.100 0.042 0.000 1.845 92 Y CB -0.105 38.379 38.460 0.039 0.000 1.828 92 Y HN -0.120 nan 8.280 nan 0.000 0.458 93 R N 1.155 121.729 120.500 0.123 0.000 2.102 93 R HA 0.294 4.634 4.340 0.000 0.000 0.208 93 R C 1.732 178.066 176.300 0.057 0.000 1.131 93 R CA 0.990 57.144 56.100 0.089 0.000 1.054 93 R CB -0.518 29.823 30.300 0.067 0.000 0.954 93 R HN 0.143 nan 8.270 nan 0.000 0.465 94 A N 1.037 123.873 122.820 0.026 0.000 2.150 94 A HA 0.025 4.345 4.320 0.000 0.000 0.220 94 A C 0.363 177.951 177.584 0.007 0.000 1.356 94 A CA 1.145 53.187 52.037 0.009 0.000 1.145 94 A CB -0.573 18.422 19.000 -0.008 0.000 0.826 94 A HN 0.520 nan 8.150 nan 0.000 0.524 95 K N -3.065 117.356 120.400 0.035 0.000 2.864 95 K HA 0.218 4.538 4.320 0.000 0.000 0.192 95 K C 0.959 177.621 176.600 0.104 0.000 1.576 95 K CA 0.185 56.502 56.287 0.050 0.000 1.283 95 K CB -0.499 32.025 32.500 0.039 0.000 1.778 95 K HN 0.051 nan 8.250 nan 0.000 0.611 96 L N 1.809 123.123 121.223 0.151 0.000 2.005 96 L HA 0.150 4.490 4.340 0.000 0.000 0.207 96 L C 2.289 179.256 176.870 0.163 0.000 1.072 96 L CA 1.998 56.976 54.840 0.230 0.000 0.744 96 L CB -0.464 41.712 42.059 0.195 0.000 0.895 96 L HN 0.246 nan 8.230 nan 0.000 0.433 97 K N -0.343 120.115 120.400 0.097 0.000 2.001 97 K HA -0.068 4.252 4.320 0.000 0.000 0.208 97 K C -0.487 176.119 176.600 0.011 0.000 1.048 97 K CA 1.483 57.803 56.287 0.056 0.000 0.932 97 K CB -1.448 31.079 32.500 0.044 0.000 0.715 97 K HN 0.172 nan 8.250 nan 0.000 0.437 98 P HA -0.217 nan 4.420 nan 0.000 0.209 98 P C 0.208 177.464 177.300 -0.073 0.000 1.167 98 P CA 0.950 64.034 63.100 -0.027 0.000 0.941 98 P CB 0.003 31.692 31.700 -0.019 0.000 0.787 99 L N 1.015 122.171 121.223 -0.110 0.000 2.400 99 L HA 0.169 4.509 4.340 0.000 0.000 0.262 99 L C 0.379 177.025 176.870 -0.373 0.000 1.309 99 L CA 0.042 54.731 54.840 -0.251 0.000 1.186 99 L CB -1.792 40.090 42.059 -0.294 0.000 1.375 99 L HN 0.063 nan 8.230 nan 0.000 0.433 100 G N 3.748 112.419 108.800 -0.216 0.000 2.930 100 G HA2 -0.272 3.688 3.960 0.000 0.000 0.322 100 G HA3 -0.272 3.688 3.960 0.000 0.000 0.322 100 G C 0.290 175.104 174.900 -0.144 0.000 0.250 100 G CA 0.304 45.322 45.100 -0.136 0.000 1.215 100 G HN 0.803 nan 8.290 nan 0.000 0.231 101 F N 1.519 121.473 119.950 0.006 0.000 2.936 101 F HA 0.314 4.841 4.527 0.000 0.000 0.334 101 F C 0.525 176.325 175.800 0.000 0.000 1.170 101 F CA -0.532 57.470 58.000 0.003 0.000 1.104 101 F CB 0.789 39.793 39.000 0.007 0.000 1.216 101 F HN 0.363 nan 8.300 nan 0.000 0.518 102 L N 1.606 122.937 121.223 0.179 0.000 2.529 102 L HA 0.569 4.909 4.340 0.000 0.000 0.260 102 L C -1.501 175.409 176.870 0.066 0.000 0.997 102 L CA 0.298 55.198 54.840 0.101 0.000 0.885 102 L CB 1.414 43.524 42.059 0.085 0.000 1.185 102 L HN -0.036 nan 8.230 nan 0.000 0.442 103 T N 2.147 116.734 114.554 0.054 0.000 3.401 103 T HA 0.143 4.493 4.350 0.000 0.000 0.405 103 T C 0.325 175.044 174.700 0.031 0.000 1.688 103 T CA -0.828 61.295 62.100 0.038 0.000 1.143 103 T CB 1.805 70.694 68.868 0.034 0.000 1.526 103 T HN 0.402 nan 8.240 nan 0.000 0.472 104 R N 1.140 121.654 120.500 0.023 0.000 2.447 104 R HA -0.066 4.274 4.340 0.000 0.000 0.215 104 R C -0.269 176.041 176.300 0.018 0.000 1.130 104 R CA 0.479 56.590 56.100 0.019 0.000 1.075 104 R CB -0.869 29.441 30.300 0.016 0.000 0.824 104 R HN 0.669 nan 8.270 nan 0.000 0.484 105 D N -0.241 120.174 120.400 0.024 0.000 6.847 105 D HA -0.212 4.428 4.640 0.000 0.000 0.080 105 D C 0.333 176.640 176.300 0.013 0.000 0.907 105 D CA 1.094 55.104 54.000 0.017 0.000 0.780 105 D CB 0.132 40.941 40.800 0.016 0.000 1.447 105 D HN 0.256 nan 8.370 nan 0.000 0.802 106 A N 4.467 127.294 122.820 0.011 0.000 2.176 106 A HA -0.060 4.260 4.320 0.000 0.000 0.214 106 A C 0.922 178.511 177.584 0.007 0.000 1.327 106 A CA 0.356 52.399 52.037 0.009 0.000 1.015 106 A CB -0.029 18.976 19.000 0.008 0.000 0.818 106 A HN 0.398 nan 8.150 nan 0.000 0.500 107 R N -0.457 120.047 120.500 0.007 0.000 2.459 107 R HA 0.541 4.881 4.340 0.000 0.000 0.281 107 R C -0.843 175.460 176.300 0.004 0.000 1.050 107 R CA -0.092 56.011 56.100 0.005 0.000 1.055 107 R CB 1.216 31.519 30.300 0.004 0.000 1.045 107 R HN 0.318 nan 8.270 nan 0.000 0.495 108 V N -1.916 118.000 119.914 0.003 0.000 2.901 108 V HA 0.094 4.214 4.120 0.000 0.000 0.257 108 V C -0.435 175.660 176.094 0.002 0.000 1.709 108 V CA -1.374 60.928 62.300 0.002 0.000 0.926 108 V CB 1.031 32.856 31.823 0.003 0.000 1.291 108 V HN 0.444 nan 8.190 nan 0.000 0.460 109 V N 3.723 123.638 119.914 0.001 0.000 2.521 109 V HA 0.295 4.415 4.120 0.000 0.000 0.286 109 V C 0.802 176.897 176.094 0.002 0.000 1.034 109 V CA 0.273 62.574 62.300 0.002 0.000 1.045 109 V CB 0.721 32.544 31.823 0.001 0.000 0.974 109 V HN 1.125 nan 8.190 nan 0.000 0.480 110 E N 5.598 125.800 120.200 0.003 0.000 2.254 110 E HA 0.446 4.796 4.350 0.000 0.000 0.261 110 E C 0.113 176.712 176.600 -0.001 0.000 1.051 110 E CA -1.075 55.326 56.400 0.001 0.000 0.902 110 E CB 1.347 31.048 29.700 0.003 0.000 1.168 110 E HN 0.523 nan 8.360 nan 0.000 0.423 111 R N 1.066 121.562 120.500 -0.007 0.000 2.697 111 R HA -0.049 4.291 4.340 0.000 0.000 0.265 111 R C -0.218 176.074 176.300 -0.013 0.000 1.009 111 R CA 0.252 56.342 56.100 -0.016 0.000 1.099 111 R CB 0.595 30.878 30.300 -0.029 0.000 0.965 111 R HN 0.604 nan 8.270 nan 0.000 0.428 112 K N 2.995 123.383 120.400 -0.019 0.000 2.130 112 K HA 0.184 4.504 4.320 0.000 0.000 0.268 112 K C -0.848 175.732 176.600 -0.034 0.000 0.983 112 K CA -0.586 55.695 56.287 -0.010 0.000 0.893 112 K CB 0.980 33.477 32.500 -0.004 0.000 1.066 112 K HN 0.382 nan 8.250 nan 0.000 0.450 113 K N 1.739 122.141 120.400 0.003 0.000 2.416 113 K HA 0.263 4.583 4.320 0.000 0.000 0.244 113 K C -0.833 175.834 176.600 0.113 0.000 1.044 113 K CA -0.402 55.901 56.287 0.027 0.000 0.972 113 K CB 0.322 32.927 32.500 0.175 0.000 1.286 113 K HN 0.482 nan 8.250 nan 0.000 0.500 114 Y N -0.971 119.300 120.300 -0.049 0.000 2.335 114 Y HA 0.402 4.952 4.550 0.000 0.000 0.331 114 Y C 1.086 176.931 175.900 -0.092 0.000 1.094 114 Y CA -1.016 57.045 58.100 -0.064 0.000 1.253 114 Y CB 0.302 38.733 38.460 -0.049 0.000 1.203 114 Y HN 0.692 nan 8.280 nan 0.000 0.508 115 G N 3.301 112.108 108.800 0.012 0.000 2.333 115 G HA2 -0.254 3.706 3.960 0.000 0.000 0.296 115 G HA3 -0.254 3.706 3.960 0.000 0.000 0.296 115 G C 0.068 174.885 174.900 -0.138 0.000 1.059 115 G CA -0.113 44.906 45.100 -0.134 0.000 1.050 115 G HN 0.625 nan 8.290 nan 0.000 0.508 116 K N -0.524 119.787 120.400 -0.148 0.000 2.684 116 K HA 0.143 4.463 4.320 0.000 0.000 0.189 116 K C 1.435 178.040 176.600 0.008 0.000 1.154 116 K CA 0.034 56.292 56.287 -0.047 0.000 1.109 116 K CB -0.071 32.449 32.500 0.034 0.000 0.826 116 K HN 0.544 nan 8.250 nan 0.000 0.501 117 H N 1.603 120.693 119.070 0.034 0.000 1.454 117 H HA -0.290 4.266 4.556 0.000 0.000 0.090 117 H C 0.302 175.642 175.328 0.020 0.000 1.298 117 H CA 2.403 58.465 56.048 0.024 0.000 1.900 117 H CB -0.502 29.272 29.762 0.020 0.000 2.256 117 H HN 0.158 nan 8.280 nan 0.000 0.961 118 K N 1.598 122.100 120.400 0.169 0.000 2.811 118 K HA 0.527 4.847 4.320 0.000 0.000 0.217 118 K C 0.647 177.282 176.600 0.060 0.000 1.115 118 K CA 0.480 56.820 56.287 0.088 0.000 1.179 118 K CB 0.697 33.239 32.500 0.069 0.000 0.994 118 K HN 0.515 nan 8.250 nan 0.000 0.464 119 A N 1.898 124.750 122.820 0.053 0.000 2.748 119 A HA -0.273 4.047 4.320 0.000 0.000 0.297 119 A C 1.105 178.713 177.584 0.039 0.000 1.508 119 A CA 1.997 54.056 52.037 0.037 0.000 0.799 119 A CB -1.408 17.606 19.000 0.023 0.000 1.011 119 A HN 0.736 nan 8.150 nan 0.000 0.500 120 R N -2.580 117.949 120.500 0.049 0.000 2.011 120 R HA -0.015 4.325 4.340 0.000 0.000 0.045 120 R C 0.269 176.603 176.300 0.056 0.000 0.668 120 R CA 0.348 56.475 56.100 0.044 0.000 2.185 120 R CB -0.142 30.179 30.300 0.035 0.000 0.896 120 R HN 0.433 nan 8.270 nan 0.000 0.540 121 R N 2.000 122.547 120.500 0.078 0.000 2.267 121 R HA 0.467 4.807 4.340 0.000 0.000 0.319 121 R C -1.251 175.135 176.300 0.144 0.000 1.067 121 R CA 0.621 56.786 56.100 0.108 0.000 0.936 121 R CB 1.134 31.511 30.300 0.129 0.000 1.006 121 R HN 0.270 nan 8.270 nan 0.000 0.452 122 A N 7.691 130.583 122.820 0.120 0.000 2.292 122 A HA 0.528 4.848 4.320 0.000 0.000 0.319 122 A C -2.021 175.668 177.584 0.175 0.000 1.206 122 A CA -1.558 50.544 52.037 0.110 0.000 0.835 122 A CB 0.567 19.600 19.000 0.056 0.000 1.164 122 A HN 0.637 nan 8.150 nan 0.000 0.505 123 P HA -0.016 nan 4.420 nan 0.000 0.271 123 P C -0.684 176.709 177.300 0.154 0.000 1.238 123 P CA -0.148 63.110 63.100 0.263 0.000 0.794 123 P CB 0.416 32.271 31.700 0.258 0.000 0.959 124 Q N 0.544 120.423 119.800 0.131 0.000 2.244 124 Q HA -0.036 4.304 4.340 0.000 0.000 0.276 124 Q C -0.272 175.831 176.000 0.171 0.000 1.122 124 Q CA 0.487 56.361 55.803 0.117 0.000 0.920 124 Q CB -0.602 28.181 28.738 0.074 0.000 1.186 124 Q HN 0.540 nan 8.270 nan 0.000 0.393 125 Y N 3.331 123.644 120.300 0.021 0.000 2.530 125 Y HA -0.057 4.493 4.550 0.000 0.000 0.340 125 Y C 0.929 176.834 175.900 0.009 0.000 1.247 125 Y CA -0.569 57.538 58.100 0.013 0.000 1.727 125 Y CB 0.319 38.785 38.460 0.009 0.000 1.613 125 Y HN 0.643 nan 8.280 nan 0.000 0.464 126 S N 3.788 119.654 115.700 0.278 0.000 2.414 126 S HA -0.316 4.154 4.470 0.000 0.000 0.225 126 S C 1.524 176.166 174.600 0.070 0.000 1.041 126 S CA 2.123 60.399 58.200 0.126 0.000 1.114 126 S CB -0.245 63.017 63.200 0.105 0.000 1.064 126 S HN 0.920 nan 8.310 nan 0.000 0.420 127 K N -1.085 119.434 120.400 0.198 0.000 3.471 127 K HA -0.210 4.110 4.320 0.000 0.000 0.289 127 K C -0.174 176.459 176.600 0.056 0.000 0.879 127 K CA 0.973 57.348 56.287 0.147 0.000 1.257 127 K CB -0.963 31.454 32.500 -0.138 0.000 1.334 127 K HN 0.139 nan 8.250 nan 0.000 0.491 128 R N 0.000 120.516 120.500 0.027 0.000 2.786 128 R HA 0.000 4.340 4.340 0.000 0.000 0.208 128 R CA 0.000 56.108 56.100 0.013 0.000 0.921 128 R CB 0.000 30.306 30.300 0.011 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535