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 2bh4_1_X DATA FIRST_RESID 2 DATA SEQUENCE EGDAAKGEKE FNKCKACHMV QAPDGTDIVK GGKTGPNLYG VVGRKIASVE DATA SEQUENCE GFKYGDGILE VAEKNPDMVW SEADLIEYVT DPKPWLVEKT GDSAAKTKKT DATA SEQUENCE FKLGKNQADV VAFLAQHSPD AG 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 0.000 176.608 176.600 0.013 0.000 1.382 2 E CA 0.000 56.406 56.400 0.011 0.000 0.976 2 E CB 0.000 29.705 29.700 0.008 0.000 0.812 3 G N 2.474 111.283 108.800 0.015 0.000 2.432 3 G HA2 0.260 4.221 3.960 0.002 0.000 0.239 3 G HA3 0.260 4.221 3.960 0.002 0.000 0.239 3 G C -0.428 174.484 174.900 0.021 0.000 1.291 3 G CA -0.155 44.957 45.100 0.021 0.000 0.863 3 G HN 0.387 nan 8.290 nan 0.000 0.560 4 D N 1.672 122.088 120.400 0.026 0.000 2.427 4 D HA 0.415 5.056 4.640 0.002 0.000 0.226 4 D C 1.141 177.468 176.300 0.046 0.000 1.076 4 D CA -0.225 53.791 54.000 0.027 0.000 0.849 4 D CB 1.340 42.151 40.800 0.018 0.000 1.052 4 D HN 0.272 nan 8.370 nan 0.000 0.515 5 A N 3.631 126.487 122.820 0.060 0.000 2.019 5 A HA 0.002 4.324 4.320 0.002 0.000 0.219 5 A C 2.016 179.669 177.584 0.114 0.000 1.164 5 A CA 1.650 53.762 52.037 0.126 0.000 0.644 5 A CB -0.234 18.835 19.000 0.115 0.000 0.805 5 A HN 0.611 nan 8.150 nan 0.000 0.449 6 A N 0.022 122.875 122.820 0.055 0.000 1.898 6 A HA -0.119 4.203 4.320 0.002 0.000 0.216 6 A C 2.107 179.676 177.584 -0.024 0.000 1.181 6 A CA 1.652 53.701 52.037 0.019 0.000 0.620 6 A CB -0.364 18.646 19.000 0.016 0.000 0.819 6 A HN 0.516 nan 8.150 nan 0.000 0.442 7 K N -0.714 119.680 120.400 -0.010 0.000 2.097 7 K HA -0.078 4.244 4.320 0.002 0.000 0.205 7 K C 2.115 178.689 176.600 -0.042 0.000 1.050 7 K CA 0.990 57.264 56.287 -0.022 0.000 0.938 7 K CB -0.423 32.075 32.500 -0.003 0.000 0.718 7 K HN 0.463 nan 8.250 nan 0.000 0.442 8 G N 1.489 110.278 108.800 -0.019 0.000 2.442 8 G HA2 -0.317 3.645 3.960 0.002 0.000 0.219 8 G HA3 -0.317 3.645 3.960 0.002 0.000 0.219 8 G C 1.339 176.082 174.900 -0.262 0.000 1.141 8 G CA 0.912 46.004 45.100 -0.013 0.000 0.763 8 G HN 0.407 nan 8.290 nan 0.000 0.554 9 E N 0.501 120.368 120.200 -0.555 0.000 2.085 9 E HA -0.170 4.181 4.350 0.002 0.000 0.194 9 E C 2.384 178.715 176.600 -0.449 0.000 0.994 9 E CA 1.272 57.026 56.400 -1.077 0.000 0.801 9 E CB -0.078 29.188 29.700 -0.723 0.000 0.743 9 E HN 0.446 nan 8.360 nan 0.000 0.453 10 K N 0.156 120.422 120.400 -0.223 0.000 2.057 10 K HA -0.115 4.207 4.320 0.002 0.000 0.206 10 K C 2.129 178.692 176.600 -0.062 0.000 1.050 10 K CA 1.094 57.317 56.287 -0.108 0.000 0.935 10 K CB -0.038 32.422 32.500 -0.066 0.000 0.715 10 K HN 0.077 nan 8.250 nan 0.000 0.439 11 E N 0.532 120.705 120.200 -0.046 0.000 2.204 11 E HA -0.153 4.199 4.350 0.002 0.000 0.195 11 E C 1.626 178.235 176.600 0.016 0.000 0.990 11 E CA 0.727 57.126 56.400 -0.002 0.000 0.821 11 E CB -0.171 29.541 29.700 0.020 0.000 0.750 11 E HN 0.251 nan 8.360 nan 0.000 0.477 12 F N 2.300 122.168 119.950 -0.137 0.000 2.494 12 F HA -0.112 4.417 4.527 0.003 0.000 0.298 12 F C 1.542 177.299 175.800 -0.072 0.000 1.106 12 F CA 0.693 58.636 58.000 -0.095 0.000 1.452 12 F CB 0.022 38.931 39.000 -0.151 0.000 1.085 12 F HN -0.036 nan 8.300 nan 0.000 0.569 13 N N 0.740 119.421 118.700 -0.032 0.000 2.348 13 N HA -0.179 4.562 4.740 0.002 0.000 0.185 13 N C 1.443 176.860 175.510 -0.155 0.000 1.019 13 N CA 1.117 54.123 53.050 -0.072 0.000 0.880 13 N CB -0.293 38.173 38.487 -0.034 0.000 0.965 13 N HN 0.402 nan 8.380 nan 0.000 0.437 14 K N -0.460 119.840 120.400 -0.166 0.000 2.486 14 K HA 0.112 4.433 4.320 0.002 0.000 0.194 14 K C 1.261 177.596 176.600 -0.441 0.000 1.033 14 K CA 0.350 56.521 56.287 -0.193 0.000 1.004 14 K CB 0.278 32.795 32.500 0.029 0.000 0.798 14 K HN 0.239 nan 8.250 nan 0.000 0.495 15 C N 0.516 119.475 119.300 -0.568 0.000 2.820 15 C HA 0.077 4.538 4.460 0.002 0.000 0.323 15 C C 2.059 176.709 174.990 -0.567 0.000 1.279 15 C CA -0.351 58.247 59.018 -0.701 0.000 1.790 15 C CB -0.168 26.847 27.740 -1.209 0.000 2.328 15 C HN 0.471 nan 8.230 nan 0.000 0.579 16 K N 2.413 122.505 120.400 -0.513 0.000 2.439 16 K HA 0.117 4.438 4.320 0.002 0.000 0.197 16 K C 1.862 178.400 176.600 -0.104 0.000 1.041 16 K CA 1.345 57.530 56.287 -0.170 0.000 0.970 16 K CB -0.222 32.296 32.500 0.030 0.000 0.773 16 K HN 0.309 nan 8.250 nan 0.000 0.479 17 A N 1.115 123.835 122.820 -0.167 0.000 1.940 17 A HA -0.150 4.171 4.320 0.002 0.000 0.219 17 A C 2.067 179.571 177.584 -0.132 0.000 1.176 17 A CA 1.625 53.581 52.037 -0.135 0.000 0.631 17 A CB -0.707 18.194 19.000 -0.165 0.000 0.814 17 A HN 0.593 nan 8.150 nan 0.000 0.446 18 C N -2.283 116.906 119.300 -0.184 0.000 2.820 18 C HA 0.319 4.780 4.460 0.002 0.000 0.323 18 C C 0.737 175.562 174.990 -0.276 0.000 1.279 18 C CA -0.561 58.310 59.018 -0.244 0.000 1.790 18 C CB -0.639 26.890 27.740 -0.351 0.000 2.328 18 C HN 0.548 nan 8.230 nan 0.000 0.579 19 H N 0.821 119.847 119.070 -0.074 0.000 2.524 19 H HA 0.523 5.080 4.556 0.002 0.000 0.353 19 H C -0.316 175.092 175.328 0.133 0.000 1.136 19 H CA -0.051 56.008 56.048 0.019 0.000 1.193 19 H CB 1.428 31.221 29.762 0.052 0.000 1.558 19 H HN 0.388 nan 8.280 nan 0.000 0.515 20 M N 0.456 120.216 119.600 0.267 0.000 2.706 20 M HA 0.631 5.113 4.480 0.002 0.000 0.304 20 M C -1.193 175.231 176.300 0.205 0.000 1.217 20 M CA -1.071 54.366 55.300 0.228 0.000 0.922 20 M CB 1.721 34.392 32.600 0.118 0.000 1.637 20 M HN 0.112 nan 8.290 nan 0.000 0.492 21 V N 1.700 121.676 119.914 0.104 0.000 2.357 21 V HA 0.403 4.524 4.120 0.002 0.000 0.281 21 V C -0.874 175.240 176.094 0.032 0.000 1.015 21 V CA -0.342 61.970 62.300 0.020 0.000 0.827 21 V CB 1.001 32.696 31.823 -0.214 0.000 1.018 21 V HN 0.923 nan 8.190 nan 0.000 0.432 22 Q N 3.085 122.904 119.800 0.031 0.000 2.304 22 Q HA 0.768 5.109 4.340 0.002 0.000 0.270 22 Q C -0.252 175.508 176.000 -0.399 0.000 1.035 22 Q CA -0.525 55.209 55.803 -0.115 0.000 0.781 22 Q CB 2.301 31.001 28.738 -0.064 0.000 1.261 22 Q HN 0.845 nan 8.270 nan 0.000 0.444 23 A N 4.476 126.891 122.820 -0.675 0.000 2.366 23 A HA 0.313 4.634 4.320 0.002 0.000 0.249 23 A C -1.843 175.437 177.584 -0.506 0.000 1.084 23 A CA -1.027 50.344 52.037 -1.109 0.000 0.794 23 A CB -0.142 18.372 19.000 -0.810 0.000 1.034 23 A HN 0.735 nan 8.150 nan 0.000 0.491 24 P HA -0.151 nan 4.420 nan 0.000 0.220 24 P C 0.399 177.625 177.300 -0.124 0.000 1.144 24 P CA 1.659 64.659 63.100 -0.168 0.000 0.800 24 P CB 0.024 31.668 31.700 -0.093 0.000 0.772 25 D N -2.068 118.248 120.400 -0.139 0.000 2.328 25 D HA 0.094 4.736 4.640 0.002 0.000 0.226 25 D C 1.411 177.659 176.300 -0.086 0.000 1.066 25 D CA 0.458 54.404 54.000 -0.090 0.000 0.861 25 D CB -0.872 39.885 40.800 -0.072 0.000 0.912 25 D HN 0.210 nan 8.370 nan 0.000 0.521 26 G N -0.394 108.339 108.800 -0.111 0.000 2.195 26 G HA2 -0.264 3.697 3.960 0.002 0.000 0.246 26 G HA3 -0.264 3.697 3.960 0.002 0.000 0.246 26 G C 0.401 175.249 174.900 -0.087 0.000 0.984 26 G CA 0.229 45.278 45.100 -0.085 0.000 0.633 26 G HN 0.441 nan 8.290 nan 0.000 0.525 27 T N 2.515 117.004 114.554 -0.109 0.000 2.817 27 T HA 0.390 4.741 4.350 0.002 0.000 0.295 27 T C -0.082 174.560 174.700 -0.097 0.000 0.958 27 T CA 0.110 62.157 62.100 -0.088 0.000 1.157 27 T CB 1.044 69.862 68.868 -0.084 0.000 0.898 27 T HN 0.212 nan 8.240 nan 0.000 0.536 28 D N 3.191 123.557 120.400 -0.057 0.000 2.343 28 D HA 0.119 4.761 4.640 0.002 0.000 0.255 28 D C 1.022 177.295 176.300 -0.045 0.000 1.187 28 D CA -0.447 53.528 54.000 -0.043 0.000 0.875 28 D CB 0.882 41.673 40.800 -0.016 0.000 1.136 28 D HN 0.251 nan 8.370 nan 0.000 0.469 29 I N 1.641 122.170 120.570 -0.068 0.000 2.385 29 I HA -0.036 4.135 4.170 0.002 0.000 0.244 29 I C 0.898 176.981 176.117 -0.057 0.000 1.089 29 I CA 0.836 62.064 61.300 -0.119 0.000 1.410 29 I CB -0.127 37.666 38.000 -0.344 0.000 1.117 29 I HN 0.068 nan 8.210 nan 0.000 0.429 30 V N 2.090 121.987 119.914 -0.028 0.000 2.409 30 V HA 0.263 4.384 4.120 0.002 0.000 0.290 30 V C 0.002 176.146 176.094 0.084 0.000 1.017 30 V CA -1.202 61.133 62.300 0.059 0.000 0.841 30 V CB 1.882 33.783 31.823 0.129 0.000 1.003 30 V HN 0.160 nan 8.190 nan 0.000 0.426 31 K N 3.443 123.883 120.400 0.066 0.000 2.412 31 K HA 0.573 4.895 4.320 0.002 0.000 0.281 31 K C 0.335 176.987 176.600 0.087 0.000 1.027 31 K CA 0.752 57.074 56.287 0.058 0.000 0.989 31 K CB 0.583 33.104 32.500 0.035 0.000 0.935 31 K HN 0.951 nan 8.250 nan 0.000 0.475 32 G N 1.656 110.506 108.800 0.083 0.000 2.606 32 G HA2 0.523 4.484 3.960 0.002 0.000 0.300 32 G HA3 0.523 4.484 3.960 0.002 0.000 0.300 32 G C -0.531 174.397 174.900 0.046 0.000 1.360 32 G CA -0.662 44.488 45.100 0.084 0.000 0.783 32 G HN 0.787 nan 8.290 nan 0.000 0.484 33 G N -1.217 107.594 108.800 0.018 0.000 2.588 33 G HA2 0.479 4.441 3.960 0.002 0.000 0.278 33 G HA3 0.479 4.441 3.960 0.002 0.000 0.278 33 G C 0.210 175.108 174.900 -0.004 0.000 1.307 33 G CA -0.313 44.781 45.100 -0.011 0.000 1.016 33 G HN 0.536 nan 8.290 nan 0.000 0.503 34 K N -1.163 119.232 120.400 -0.009 0.000 2.483 34 K HA 0.119 4.441 4.320 0.002 0.000 0.206 34 K C 1.975 178.606 176.600 0.052 0.000 1.086 34 K CA -0.018 56.285 56.287 0.025 0.000 1.052 34 K CB 0.771 33.294 32.500 0.038 0.000 0.904 34 K HN 0.371 nan 8.250 nan 0.000 0.557 35 T N 0.672 115.217 114.554 -0.016 0.000 2.788 35 T HA -0.079 4.273 4.350 0.002 0.000 0.268 35 T C 1.040 175.778 174.700 0.064 0.000 1.044 35 T CA 1.334 63.435 62.100 0.001 0.000 1.139 35 T CB 0.055 68.882 68.868 -0.069 0.000 0.867 35 T HN 0.381 nan 8.240 nan 0.000 0.454 36 G N 1.608 110.264 108.800 -0.240 0.000 2.537 36 G HA2 0.590 4.552 3.960 0.002 0.000 0.323 36 G HA3 0.590 4.552 3.960 0.002 0.000 0.323 36 G C -2.920 171.685 174.900 -0.492 0.000 1.207 36 G CA -1.590 43.193 45.100 -0.528 0.000 0.976 36 G HN -0.017 nan 8.290 nan 0.000 0.487 37 P HA 0.079 nan 4.420 nan 0.000 0.274 37 P C -0.333 176.978 177.300 0.018 0.000 1.237 37 P CA -0.745 62.061 63.100 -0.489 0.000 0.793 37 P CB 0.824 32.111 31.700 -0.690 0.000 0.977 38 N N 1.170 119.890 118.700 0.033 0.000 2.412 38 N HA -0.039 4.702 4.740 0.002 0.000 0.258 38 N C 0.682 176.236 175.510 0.074 0.000 1.236 38 N CA 0.440 53.544 53.050 0.091 0.000 0.882 38 N CB -0.215 38.318 38.487 0.076 0.000 1.066 38 N HN 0.332 nan 8.380 nan 0.000 0.465 39 L N 2.977 124.240 121.223 0.067 0.000 2.640 39 L HA 0.144 4.485 4.340 0.002 0.000 0.230 39 L C 0.316 177.155 176.870 -0.052 0.000 1.123 39 L CA -0.404 54.413 54.840 -0.037 0.000 0.900 39 L CB -0.338 41.662 42.059 -0.098 0.000 1.146 39 L HN 0.548 nan 8.230 nan 0.000 0.484 40 Y N 1.489 121.730 120.300 -0.099 0.000 2.811 40 Y HA 0.160 4.711 4.550 0.001 0.000 0.334 40 Y C 1.489 177.350 175.900 -0.066 0.000 1.247 40 Y CA 1.057 59.095 58.100 -0.103 0.000 1.526 40 Y CB 0.614 39.024 38.460 -0.082 0.000 1.284 40 Y HN 0.258 nan 8.280 nan 0.000 0.586 41 G N 3.478 112.099 108.800 -0.299 0.000 2.166 41 G HA2 -0.340 3.622 3.960 0.002 0.000 0.260 41 G HA3 -0.340 3.622 3.960 0.002 0.000 0.260 41 G C 0.875 175.744 174.900 -0.052 0.000 0.986 41 G CA 0.559 45.593 45.100 -0.110 0.000 0.683 41 G HN 0.894 nan 8.290 nan 0.000 0.527 42 V N -0.082 119.777 119.914 -0.092 0.000 2.515 42 V HA 0.048 4.169 4.120 0.002 0.000 0.250 42 V C 1.801 177.893 176.094 -0.005 0.000 1.058 42 V CA 1.708 63.973 62.300 -0.057 0.000 1.064 42 V CB 0.021 31.734 31.823 -0.184 0.000 0.675 42 V HN 0.423 nan 8.190 nan 0.000 0.461 43 V N 2.013 121.894 119.914 -0.056 0.000 2.450 43 V HA 0.491 4.613 4.120 0.002 0.000 0.281 43 V C 1.458 177.570 176.094 0.031 0.000 1.019 43 V CA 0.951 63.249 62.300 -0.003 0.000 1.062 43 V CB -0.342 31.448 31.823 -0.055 0.000 0.979 43 V HN 0.736 nan 8.190 nan 0.000 0.477 44 G N 4.224 113.077 108.800 0.087 0.000 2.176 44 G HA2 -0.271 3.690 3.960 0.002 0.000 0.253 44 G HA3 -0.271 3.690 3.960 0.002 0.000 0.253 44 G C 0.388 175.329 174.900 0.069 0.000 0.979 44 G CA 0.290 45.427 45.100 0.062 0.000 0.641 44 G HN 0.723 nan 8.290 nan 0.000 0.530 45 R N 0.986 121.557 120.500 0.118 0.000 2.390 45 R HA 0.469 4.810 4.340 0.002 0.000 0.291 45 R C 0.916 177.269 176.300 0.088 0.000 1.070 45 R CA -0.474 55.696 56.100 0.116 0.000 1.014 45 R CB 0.401 30.795 30.300 0.156 0.000 1.007 45 R HN 0.237 nan 8.270 nan 0.000 0.466 46 K N 4.819 125.235 120.400 0.027 0.000 2.530 46 K HA -0.063 4.259 4.320 0.002 0.000 0.280 46 K C 0.034 176.584 176.600 -0.084 0.000 1.004 46 K CA -0.249 56.010 56.287 -0.046 0.000 1.071 46 K CB 0.404 32.886 32.500 -0.030 0.000 0.876 46 K HN 0.450 nan 8.250 nan 0.000 0.487 47 I N 3.459 123.873 120.570 -0.260 0.000 2.826 47 I HA -0.138 4.034 4.170 0.002 0.000 0.295 47 I C 0.987 176.968 176.117 -0.228 0.000 1.213 47 I CA 1.071 62.156 61.300 -0.358 0.000 1.436 47 I CB -0.768 36.959 38.000 -0.454 0.000 1.348 47 I HN 0.949 nan 8.210 nan 0.000 0.570 48 A N 4.971 127.635 122.820 -0.259 0.000 2.610 48 A HA -0.157 4.165 4.320 0.002 0.000 0.299 48 A C 1.051 178.344 177.584 -0.486 0.000 1.487 48 A CA 1.034 52.534 52.037 -0.896 0.000 0.743 48 A CB -2.057 16.366 19.000 -0.962 0.000 1.070 48 A HN 1.027 nan 8.150 nan 0.000 0.439 49 S N -2.056 113.615 115.700 -0.047 0.000 2.701 49 S HA 0.424 4.895 4.470 0.002 0.000 0.242 49 S C 0.178 174.918 174.600 0.233 0.000 1.025 49 S CA 0.392 58.654 58.200 0.103 0.000 1.016 49 S CB 0.192 63.423 63.200 0.052 0.000 0.977 49 S HN 1.116 nan 8.310 nan 0.000 0.546 50 V N 3.334 123.481 119.914 0.388 0.000 2.485 50 V HA 0.160 4.282 4.120 0.002 0.000 0.287 50 V C 0.728 176.997 176.094 0.293 0.000 1.022 50 V CA -0.207 62.274 62.300 0.301 0.000 1.067 50 V CB 0.489 32.466 31.823 0.256 0.000 0.967 50 V HN 0.586 nan 8.190 nan 0.000 0.479 51 E N 4.022 124.335 120.200 0.188 0.000 2.558 51 E HA 0.184 4.536 4.350 0.002 0.000 0.255 51 E C 1.331 178.018 176.600 0.145 0.000 0.968 51 E CA 0.863 57.351 56.400 0.148 0.000 0.939 51 E CB 0.140 29.899 29.700 0.100 0.000 0.921 51 E HN 1.018 nan 8.360 nan 0.000 0.477 52 G N 4.049 112.924 108.800 0.125 0.000 2.234 52 G HA2 -0.338 3.623 3.960 0.002 0.000 0.260 52 G HA3 -0.338 3.623 3.960 0.002 0.000 0.260 52 G C 0.011 174.941 174.900 0.050 0.000 0.987 52 G CA 0.190 45.337 45.100 0.077 0.000 0.625 52 G HN 0.577 nan 8.290 nan 0.000 0.532 53 F N 2.719 122.645 119.950 -0.041 0.000 2.456 53 F HA 0.531 5.059 4.527 0.002 0.000 0.358 53 F C 0.763 176.427 175.800 -0.227 0.000 1.095 53 F CA -0.240 57.637 58.000 -0.206 0.000 1.216 53 F CB 0.961 39.701 39.000 -0.433 0.000 1.125 53 F HN -0.096 nan 8.300 nan 0.000 0.549 54 K N 6.519 126.279 120.400 -1.067 0.000 2.206 54 K HA 0.215 4.537 4.320 0.002 0.000 0.268 54 K C -0.970 175.299 176.600 -0.551 0.000 1.111 54 K CA -0.314 55.618 56.287 -0.591 0.000 0.955 54 K CB -0.620 31.622 32.500 -0.431 0.000 1.406 54 K HN 0.519 nan 8.250 nan 0.000 0.427 55 Y N 0.410 120.730 120.300 0.033 0.000 2.314 55 Y HA 0.414 4.965 4.550 0.001 0.000 0.334 55 Y C 1.675 177.655 175.900 0.134 0.000 1.266 55 Y CA 0.162 58.405 58.100 0.239 0.000 1.391 55 Y CB 0.600 39.234 38.460 0.290 0.000 1.306 55 Y HN 0.696 nan 8.280 nan 0.000 0.558 56 G N 0.734 109.747 108.800 0.355 0.000 2.606 56 G HA2 0.017 3.979 3.960 0.002 0.000 0.252 56 G HA3 0.017 3.979 3.960 0.002 0.000 0.252 56 G C 0.191 175.212 174.900 0.202 0.000 1.206 56 G CA -0.483 44.754 45.100 0.229 0.000 0.861 56 G HN 0.691 nan 8.290 nan 0.000 0.561 57 D N 0.647 121.132 120.400 0.141 0.000 2.144 57 D HA -0.092 4.550 4.640 0.002 0.000 0.199 57 D C 2.546 178.911 176.300 0.109 0.000 0.984 57 D CA 1.527 55.593 54.000 0.109 0.000 0.834 57 D CB -0.458 40.389 40.800 0.078 0.000 0.955 57 D HN 0.456 nan 8.370 nan 0.000 0.465 58 G N 0.990 109.868 108.800 0.130 0.000 2.421 58 G HA2 -0.223 3.739 3.960 0.002 0.000 0.216 58 G HA3 -0.223 3.739 3.960 0.002 0.000 0.216 58 G C 1.708 176.689 174.900 0.136 0.000 1.171 58 G CA 0.209 45.384 45.100 0.126 0.000 0.775 58 G HN 0.305 nan 8.290 nan 0.000 0.543 59 I N 0.267 120.952 120.570 0.192 0.000 2.394 59 I HA -0.048 4.124 4.170 0.002 0.000 0.251 59 I C 2.564 178.710 176.117 0.049 0.000 1.136 59 I CA 0.620 62.024 61.300 0.173 0.000 1.425 59 I CB 0.042 38.193 38.000 0.252 0.000 1.079 59 I HN 0.137 nan 8.210 nan 0.000 0.425 60 L N 0.354 121.614 121.223 0.062 0.000 2.083 60 L HA -0.235 4.106 4.340 0.002 0.000 0.209 60 L C 2.467 179.338 176.870 0.003 0.000 1.083 60 L CA 1.507 56.357 54.840 0.017 0.000 0.752 60 L CB -0.592 41.508 42.059 0.070 0.000 0.899 60 L HN 0.322 nan 8.230 nan 0.000 0.433 61 E N 0.063 120.275 120.200 0.020 0.000 2.106 61 E HA -0.173 4.178 4.350 0.002 0.000 0.192 61 E C 2.226 178.808 176.600 -0.030 0.000 0.984 61 E CA 1.073 57.473 56.400 -0.000 0.000 0.806 61 E CB 0.185 29.891 29.700 0.010 0.000 0.750 61 E HN 0.236 nan 8.360 nan 0.000 0.458 62 V N 1.324 121.218 119.914 -0.033 0.000 2.287 62 V HA -0.312 3.810 4.120 0.002 0.000 0.248 62 V C 2.466 178.502 176.094 -0.097 0.000 1.053 62 V CA 2.013 64.263 62.300 -0.083 0.000 1.027 62 V CB -0.851 30.929 31.823 -0.072 0.000 0.646 62 V HN 0.463 nan 8.190 nan 0.000 0.447 63 A N -0.640 122.125 122.820 -0.091 0.000 1.898 63 A HA -0.256 4.066 4.320 0.002 0.000 0.216 63 A C 2.319 179.859 177.584 -0.074 0.000 1.181 63 A CA 1.862 53.836 52.037 -0.105 0.000 0.620 63 A CB -0.533 18.394 19.000 -0.123 0.000 0.819 63 A HN 0.628 nan 8.150 nan 0.000 0.442 64 E N 0.056 120.224 120.200 -0.052 0.000 2.085 64 E HA -0.227 4.124 4.350 0.002 0.000 0.194 64 E C 1.669 178.245 176.600 -0.041 0.000 0.994 64 E CA 1.543 57.922 56.400 -0.036 0.000 0.801 64 E CB -0.095 29.593 29.700 -0.020 0.000 0.743 64 E HN 0.612 nan 8.360 nan 0.000 0.453 65 K N -0.174 120.196 120.400 -0.050 0.000 2.400 65 K HA 0.087 4.408 4.320 0.002 0.000 0.194 65 K C 0.027 176.589 176.600 -0.062 0.000 1.033 65 K CA 0.233 56.489 56.287 -0.052 0.000 1.021 65 K CB 0.372 32.839 32.500 -0.055 0.000 0.808 65 K HN 0.033 nan 8.250 nan 0.000 0.505 66 N N 0.849 119.505 118.700 -0.074 0.000 2.791 66 N HA 0.125 4.866 4.740 0.002 0.000 0.265 66 N C -2.571 172.893 175.510 -0.077 0.000 1.580 66 N CA -1.031 51.971 53.050 -0.081 0.000 0.809 66 N CB 1.553 39.975 38.487 -0.108 0.000 1.178 66 N HN -0.139 nan 8.380 nan 0.000 0.499 67 P HA -0.134 nan 4.420 nan 0.000 0.219 67 P C 0.837 178.105 177.300 -0.053 0.000 1.146 67 P CA 1.367 64.436 63.100 -0.051 0.000 0.808 67 P CB 0.246 31.924 31.700 -0.036 0.000 0.779 68 D N -2.420 117.947 120.400 -0.054 0.000 2.339 68 D HA -0.001 4.640 4.640 0.002 0.000 0.217 68 D C 0.740 177.001 176.300 -0.065 0.000 1.050 68 D CA -0.075 53.895 54.000 -0.049 0.000 0.856 68 D CB -0.784 39.993 40.800 -0.038 0.000 0.922 68 D HN 0.172 nan 8.370 nan 0.000 0.518 69 M N 1.932 121.477 119.600 -0.092 0.000 2.219 69 M HA 0.189 4.670 4.480 0.002 0.000 0.353 69 M C -0.401 175.803 176.300 -0.160 0.000 1.304 69 M CA -0.270 54.955 55.300 -0.125 0.000 1.115 69 M CB 0.897 33.401 32.600 -0.160 0.000 1.664 69 M HN -0.025 nan 8.290 nan 0.000 0.459 70 V N 2.297 122.122 119.914 -0.147 0.000 3.126 70 V HA 0.573 4.694 4.120 0.002 0.000 0.314 70 V C -1.478 174.512 176.094 -0.174 0.000 1.138 70 V CA -1.059 61.153 62.300 -0.146 0.000 1.034 70 V CB 1.475 33.279 31.823 -0.033 0.000 1.075 70 V HN 1.004 nan 8.190 nan 0.000 0.442 71 W N 2.623 123.907 121.300 -0.026 0.000 2.585 71 W HA 0.531 5.191 4.660 0.001 0.000 0.337 71 W C 1.098 177.599 176.519 -0.030 0.000 1.226 71 W CA 0.277 57.592 57.345 -0.050 0.000 1.463 71 W CB 0.756 30.151 29.460 -0.108 0.000 1.458 71 W HN 0.894 nan 8.180 nan 0.000 0.458 72 S N 1.049 116.886 115.700 0.229 0.000 2.632 72 S HA 0.185 4.656 4.470 0.002 0.000 0.267 72 S C 0.992 175.691 174.600 0.166 0.000 1.276 72 S CA -0.605 57.689 58.200 0.156 0.000 0.998 72 S CB 1.465 64.736 63.200 0.118 0.000 0.953 72 S HN 0.623 nan 8.310 nan 0.000 0.547 73 E N 0.929 121.188 120.200 0.098 0.000 2.118 73 E HA -0.161 4.191 4.350 0.002 0.000 0.195 73 E C 2.294 178.950 176.600 0.094 0.000 0.992 73 E CA 1.303 57.747 56.400 0.072 0.000 0.804 73 E CB -0.446 29.278 29.700 0.040 0.000 0.741 73 E HN 0.805 nan 8.360 nan 0.000 0.458 74 A N 1.538 124.425 122.820 0.112 0.000 1.898 74 A HA -0.211 4.110 4.320 0.002 0.000 0.216 74 A C 1.813 179.513 177.584 0.193 0.000 1.181 74 A CA 1.602 53.716 52.037 0.129 0.000 0.620 74 A CB -0.286 18.784 19.000 0.117 0.000 0.819 74 A HN 0.096 nan 8.150 nan 0.000 0.442 75 D N -0.083 120.475 120.400 0.264 0.000 2.144 75 D HA -0.076 4.565 4.640 0.002 0.000 0.200 75 D C 1.983 178.442 176.300 0.265 0.000 0.978 75 D CA 0.882 55.127 54.000 0.407 0.000 0.833 75 D CB -0.227 40.876 40.800 0.504 0.000 0.961 75 D HN 0.430 nan 8.370 nan 0.000 0.470 76 L N 0.537 121.884 121.223 0.208 0.000 2.046 76 L HA -0.156 4.186 4.340 0.002 0.000 0.208 76 L C 2.541 179.397 176.870 -0.023 0.000 1.077 76 L CA 0.738 55.552 54.840 -0.044 0.000 0.747 76 L CB -0.264 41.735 42.059 -0.100 0.000 0.896 76 L HN 0.021 nan 8.230 nan 0.000 0.432 77 I N -0.442 120.152 120.570 0.040 0.000 2.226 77 I HA -0.291 3.880 4.170 0.002 0.000 0.245 77 I C 2.455 178.603 176.117 0.050 0.000 1.100 77 I CA 1.393 62.716 61.300 0.038 0.000 1.374 77 I CB -0.278 37.755 38.000 0.054 0.000 1.057 77 I HN 0.302 nan 8.210 nan 0.000 0.413 78 E N -0.083 120.181 120.200 0.107 0.000 2.047 78 E HA -0.269 4.083 4.350 0.002 0.000 0.191 78 E C 2.114 178.769 176.600 0.091 0.000 0.987 78 E CA 1.476 57.973 56.400 0.162 0.000 0.799 78 E CB -0.254 29.663 29.700 0.361 0.000 0.752 78 E HN 0.479 nan 8.360 nan 0.000 0.449 79 Y N 1.301 121.458 120.300 -0.238 0.000 2.181 79 Y HA -0.230 4.322 4.550 0.003 0.000 0.288 79 Y C 2.167 177.964 175.900 -0.171 0.000 1.146 79 Y CA 1.116 59.007 58.100 -0.348 0.000 1.164 79 Y CB -0.218 37.802 38.460 -0.734 0.000 0.982 79 Y HN -0.190 nan 8.280 nan 0.000 0.515 80 V N -0.407 119.436 119.914 -0.118 0.000 2.407 80 V HA -0.323 3.798 4.120 0.002 0.000 0.248 80 V C 2.215 178.232 176.094 -0.128 0.000 1.055 80 V CA 2.384 64.609 62.300 -0.124 0.000 1.049 80 V CB -1.032 30.763 31.823 -0.047 0.000 0.662 80 V HN 0.496 nan 8.190 nan 0.000 0.455 81 T N -1.269 113.234 114.554 -0.085 0.000 2.777 81 T HA -0.097 4.255 4.350 0.002 0.000 0.266 81 T C 0.850 175.487 174.700 -0.106 0.000 1.040 81 T CA 1.582 63.638 62.100 -0.073 0.000 1.141 81 T CB -0.071 68.788 68.868 -0.016 0.000 0.868 81 T HN 0.419 nan 8.240 nan 0.000 0.444 82 D N -0.548 119.791 120.400 -0.100 0.000 2.474 82 D HA 0.221 4.863 4.640 0.002 0.000 0.234 82 D C -2.398 173.856 176.300 -0.078 0.000 1.323 82 D CA -1.448 52.501 54.000 -0.085 0.000 0.915 82 D CB 1.398 42.189 40.800 -0.015 0.000 1.487 82 D HN -0.102 nan 8.370 nan 0.000 0.524 83 P HA -0.147 nan 4.420 nan 0.000 0.215 83 P C 1.374 178.738 177.300 0.107 0.000 1.153 83 P CA 1.133 64.022 63.100 -0.351 0.000 0.853 83 P CB 0.569 31.923 31.700 -0.577 0.000 0.788 84 K N 0.472 120.926 120.400 0.089 0.000 2.002 84 K HA -0.103 4.219 4.320 0.002 0.000 0.209 84 K C -0.680 176.027 176.600 0.179 0.000 1.048 84 K CA 1.943 58.320 56.287 0.149 0.000 0.930 84 K CB -2.037 30.517 32.500 0.090 0.000 0.714 84 K HN 0.129 nan 8.250 nan 0.000 0.438 85 P HA -0.134 nan 4.420 nan 0.000 0.220 85 P C 0.943 178.360 177.300 0.195 0.000 1.148 85 P CA 0.972 64.154 63.100 0.135 0.000 0.803 85 P CB -0.231 31.530 31.700 0.102 0.000 0.782 86 W N 1.102 122.470 121.300 0.114 0.000 2.355 86 W HA -0.138 4.523 4.660 0.002 0.000 0.309 86 W C 2.222 178.840 176.519 0.165 0.000 1.206 86 W CA 1.283 58.732 57.345 0.173 0.000 1.284 86 W CB -0.869 28.777 29.460 0.311 0.000 1.145 86 W HN -0.245 nan 8.180 nan 0.000 0.502 87 L N -0.444 121.053 121.223 0.456 0.000 2.046 87 L HA -0.257 4.084 4.340 0.002 0.000 0.208 87 L C 2.261 179.150 176.870 0.032 0.000 1.077 87 L CA 1.276 56.265 54.840 0.249 0.000 0.747 87 L CB -1.300 40.964 42.059 0.342 0.000 0.896 87 L HN -0.129 nan 8.230 nan 0.000 0.432 88 V N -0.024 119.923 119.914 0.056 0.000 2.343 88 V HA -0.318 3.803 4.120 0.002 0.000 0.247 88 V C 2.490 178.546 176.094 -0.063 0.000 1.051 88 V CA 2.086 64.390 62.300 0.006 0.000 1.036 88 V CB -0.520 31.320 31.823 0.029 0.000 0.654 88 V HN 0.531 nan 8.190 nan 0.000 0.451 89 E N 0.096 120.233 120.200 -0.104 0.000 2.058 89 E HA -0.261 4.091 4.350 0.002 0.000 0.194 89 E C 2.167 178.617 176.600 -0.250 0.000 0.997 89 E CA 1.298 57.598 56.400 -0.167 0.000 0.801 89 E CB 0.036 29.620 29.700 -0.192 0.000 0.746 89 E HN 0.405 nan 8.360 nan 0.000 0.450 90 K N -0.208 119.950 120.400 -0.404 0.000 2.228 90 K HA -0.037 4.285 4.320 0.002 0.000 0.202 90 K C 2.273 178.725 176.600 -0.248 0.000 1.051 90 K CA 1.543 57.568 56.287 -0.437 0.000 0.960 90 K CB -0.304 31.722 32.500 -0.789 0.000 0.743 90 K HN 0.364 nan 8.250 nan 0.000 0.458 91 T N -2.908 111.544 114.554 -0.169 0.000 3.035 91 T HA 0.132 4.484 4.350 0.002 0.000 0.259 91 T C 1.471 176.128 174.700 -0.071 0.000 1.078 91 T CA 0.810 62.853 62.100 -0.094 0.000 1.132 91 T CB 0.000 68.842 68.868 -0.043 0.000 0.900 91 T HN 0.276 nan 8.240 nan 0.000 0.480 92 G N 1.448 110.204 108.800 -0.074 0.000 2.153 92 G HA2 -0.210 3.751 3.960 0.002 0.000 0.252 92 G HA3 -0.210 3.751 3.960 0.002 0.000 0.252 92 G C -0.293 174.589 174.900 -0.029 0.000 0.994 92 G CA 0.202 45.271 45.100 -0.051 0.000 0.698 92 G HN 0.761 nan 8.290 nan 0.000 0.521 93 D N 0.067 120.455 120.400 -0.020 0.000 2.471 93 D HA 0.545 5.187 4.640 0.002 0.000 0.245 93 D C 1.612 177.917 176.300 0.008 0.000 1.116 93 D CA 0.206 54.205 54.000 -0.003 0.000 0.853 93 D CB 0.992 41.794 40.800 0.003 0.000 1.123 93 D HN 0.200 nan 8.370 nan 0.000 0.540 94 S N 2.460 118.166 115.700 0.009 0.000 2.442 94 S HA -0.130 4.341 4.470 0.002 0.000 0.236 94 S C 1.489 176.104 174.600 0.026 0.000 1.007 94 S CA 0.810 59.020 58.200 0.016 0.000 0.965 94 S CB -0.021 63.186 63.200 0.012 0.000 0.773 94 S HN 0.400 nan 8.310 nan 0.000 0.504 95 A N 0.721 123.557 122.820 0.026 0.000 2.460 95 A HA 0.768 5.089 4.320 0.002 0.000 0.258 95 A C 0.915 178.525 177.584 0.044 0.000 1.300 95 A CA 0.031 52.087 52.037 0.033 0.000 0.913 95 A CB -0.751 18.265 19.000 0.026 0.000 1.031 95 A HN 0.792 nan 8.150 nan 0.000 0.512 96 A N 1.064 123.914 122.820 0.050 0.000 2.584 96 A HA 0.270 4.592 4.320 0.002 0.000 0.239 96 A C 0.346 177.982 177.584 0.088 0.000 1.043 96 A CA 0.427 52.505 52.037 0.068 0.000 0.756 96 A CB -0.097 18.949 19.000 0.077 0.000 0.963 96 A HN 0.519 nan 8.150 nan 0.000 0.511 97 K N 1.371 121.828 120.400 0.095 0.000 2.172 97 K HA 0.480 4.801 4.320 0.002 0.000 0.276 97 K C -0.157 176.530 176.600 0.145 0.000 1.013 97 K CA -0.156 56.193 56.287 0.104 0.000 0.913 97 K CB 1.459 34.012 32.500 0.089 0.000 1.055 97 K HN 0.662 nan 8.250 nan 0.000 0.461 98 T N 1.175 115.818 114.554 0.149 0.000 2.876 98 T HA 0.230 4.582 4.350 0.002 0.000 0.289 98 T C 0.200 175.003 174.700 0.171 0.000 1.014 98 T CA -0.737 61.479 62.100 0.194 0.000 0.986 98 T CB 1.041 70.029 68.868 0.200 0.000 1.021 98 T HN 0.514 nan 8.240 nan 0.000 0.458 99 K N 1.863 122.388 120.400 0.208 0.000 2.444 99 K HA 0.176 4.498 4.320 0.002 0.000 0.193 99 K C 0.176 176.868 176.600 0.154 0.000 1.024 99 K CA 0.198 56.587 56.287 0.171 0.000 1.077 99 K CB 0.159 32.778 32.500 0.199 0.000 0.833 99 K HN 0.563 nan 8.250 nan 0.000 0.517 100 K N -1.616 118.884 120.400 0.167 0.000 2.587 100 K HA 0.167 4.489 4.320 0.002 0.000 0.276 100 K C -0.034 176.634 176.600 0.113 0.000 0.956 100 K CA -0.685 55.684 56.287 0.137 0.000 0.857 100 K CB 1.443 34.034 32.500 0.152 0.000 1.431 100 K HN -0.111 nan 8.250 nan 0.000 0.420 101 T N -1.418 113.193 114.554 0.096 0.000 3.009 101 T HA 0.194 4.546 4.350 0.002 0.000 0.267 101 T C 0.038 174.755 174.700 0.027 0.000 0.942 101 T CA -0.286 61.843 62.100 0.049 0.000 0.883 101 T CB -0.277 68.617 68.868 0.043 0.000 1.192 101 T HN 0.410 nan 8.240 nan 0.000 0.524 102 F N 3.909 123.825 119.950 -0.057 0.000 2.579 102 F HA 0.223 4.752 4.527 0.002 0.000 0.397 102 F C 0.190 175.931 175.800 -0.099 0.000 1.027 102 F CA 0.003 57.963 58.000 -0.067 0.000 1.217 102 F CB 0.282 39.247 39.000 -0.059 0.000 0.986 102 F HN 0.022 nan 8.300 nan 0.000 0.551 103 K N 7.115 127.046 120.400 -0.781 0.000 2.244 103 K HA 0.480 4.801 4.320 0.002 0.000 0.260 103 K C -1.376 174.794 176.600 -0.717 0.000 0.951 103 K CA -1.112 54.846 56.287 -0.548 0.000 0.826 103 K CB 1.994 34.297 32.500 -0.329 0.000 1.108 103 K HN 0.492 nan 8.250 nan 0.000 0.433 104 L N 2.140 123.136 121.223 -0.379 0.000 2.264 104 L HA 0.374 4.715 4.340 0.002 0.000 0.289 104 L C 0.830 177.612 176.870 -0.147 0.000 1.044 104 L CA 0.482 55.189 54.840 -0.222 0.000 0.807 104 L CB 1.269 43.301 42.059 -0.045 0.000 1.192 104 L HN 0.844 nan 8.230 nan 0.000 0.425 105 G N 4.573 113.297 108.800 -0.128 0.000 2.744 105 G HA2 0.087 4.048 3.960 0.002 0.000 0.211 105 G HA3 0.087 4.048 3.960 0.002 0.000 0.211 105 G C 0.177 175.048 174.900 -0.049 0.000 1.146 105 G CA 0.251 45.298 45.100 -0.089 0.000 0.787 105 G HN 0.630 nan 8.290 nan 0.000 0.534 106 K N -1.833 118.546 120.400 -0.034 0.000 2.555 106 K HA 0.416 4.737 4.320 0.002 0.000 0.279 106 K C -0.369 176.229 176.600 -0.004 0.000 0.986 106 K CA -0.719 55.558 56.287 -0.016 0.000 0.880 106 K CB 0.506 32.998 32.500 -0.013 0.000 1.474 106 K HN -0.038 nan 8.250 nan 0.000 0.433 107 N N 0.369 119.071 118.700 0.003 0.000 2.747 107 N HA -0.230 4.511 4.740 0.002 0.000 0.249 107 N C -0.009 175.514 175.510 0.022 0.000 1.107 107 N CA 1.010 54.068 53.050 0.013 0.000 0.707 107 N CB -0.998 37.496 38.487 0.012 0.000 1.054 107 N HN 0.616 nan 8.380 nan 0.000 0.555 108 Q N 0.225 120.035 119.800 0.016 0.000 2.079 108 Q HA 0.086 4.427 4.340 0.002 0.000 0.200 108 Q C 2.345 178.363 176.000 0.030 0.000 0.974 108 Q CA 1.711 57.526 55.803 0.020 0.000 0.840 108 Q CB -0.075 28.668 28.738 0.008 0.000 0.898 108 Q HN 0.606 nan 8.270 nan 0.000 0.430 109 A N 1.142 123.979 122.820 0.027 0.000 1.972 109 A HA -0.232 4.089 4.320 0.002 0.000 0.219 109 A C 1.495 179.102 177.584 0.039 0.000 1.169 109 A CA 1.758 53.813 52.037 0.030 0.000 0.635 109 A CB -0.524 18.492 19.000 0.026 0.000 0.810 109 A HN 0.258 nan 8.150 nan 0.000 0.446 110 D N -0.195 120.230 120.400 0.041 0.000 2.097 110 D HA -0.110 4.531 4.640 0.002 0.000 0.195 110 D C 2.057 178.413 176.300 0.093 0.000 0.989 110 D CA 1.497 55.529 54.000 0.053 0.000 0.827 110 D CB -0.581 40.241 40.800 0.037 0.000 0.966 110 D HN 0.213 nan 8.370 nan 0.000 0.456 111 V N 0.850 120.824 119.914 0.101 0.000 2.407 111 V HA -0.187 3.934 4.120 0.002 0.000 0.248 111 V C 2.627 178.824 176.094 0.172 0.000 1.055 111 V CA 0.956 63.362 62.300 0.176 0.000 1.049 111 V CB -0.294 31.628 31.823 0.164 0.000 0.662 111 V HN 0.052 nan 8.190 nan 0.000 0.455 112 V N 0.256 120.221 119.914 0.084 0.000 2.427 112 V HA -0.227 3.895 4.120 0.002 0.000 0.248 112 V C 2.672 178.777 176.094 0.018 0.000 1.051 112 V CA 1.810 64.129 62.300 0.030 0.000 1.048 112 V CB -1.063 30.764 31.823 0.008 0.000 0.666 112 V HN 0.563 nan 8.190 nan 0.000 0.456 113 A N -0.309 122.537 122.820 0.043 0.000 1.933 113 A HA -0.247 4.075 4.320 0.002 0.000 0.218 113 A C 2.097 179.700 177.584 0.031 0.000 1.175 113 A CA 2.012 54.063 52.037 0.024 0.000 0.628 113 A CB -0.677 18.346 19.000 0.038 0.000 0.814 113 A HN 0.544 nan 8.150 nan 0.000 0.444 114 F N 0.637 120.556 119.950 -0.051 0.000 2.146 114 F HA -0.098 4.432 4.527 0.004 0.000 0.298 114 F C 1.844 177.592 175.800 -0.087 0.000 1.096 114 F CA 1.566 59.532 58.000 -0.056 0.000 1.275 114 F CB -0.348 38.636 39.000 -0.027 0.000 1.008 114 F HN 0.135 nan 8.300 nan 0.000 0.480 115 L N -0.007 121.093 121.223 -0.205 0.000 2.083 115 L HA -0.193 4.149 4.340 0.002 0.000 0.209 115 L C 2.784 179.459 176.870 -0.325 0.000 1.083 115 L CA 1.168 55.808 54.840 -0.334 0.000 0.752 115 L CB -1.247 40.704 42.059 -0.180 0.000 0.899 115 L HN 0.263 nan 8.230 nan 0.000 0.433 116 A N -0.497 122.188 122.820 -0.224 0.000 1.930 116 A HA -0.264 4.057 4.320 0.002 0.000 0.217 116 A C 2.277 179.690 177.584 -0.286 0.000 1.175 116 A CA 1.623 53.538 52.037 -0.204 0.000 0.627 116 A CB -0.536 18.392 19.000 -0.121 0.000 0.815 116 A HN 0.488 nan 8.150 nan 0.000 0.443 117 Q N -0.862 118.725 119.800 -0.355 0.000 2.135 117 Q HA -0.213 4.128 4.340 0.002 0.000 0.204 117 Q C 0.699 176.244 176.000 -0.759 0.000 0.981 117 Q CA 1.542 57.044 55.803 -0.501 0.000 0.856 117 Q CB -0.153 28.272 28.738 -0.522 0.000 0.902 117 Q HN 0.784 nan 8.270 nan 0.000 0.425 118 H N -0.606 118.141 119.070 -0.538 0.000 2.568 118 H HA 0.276 4.833 4.556 0.001 0.000 0.302 118 H C -0.358 174.442 175.328 -0.880 0.000 1.065 118 H CA 0.047 55.655 56.048 -0.733 0.000 1.140 118 H CB 0.611 29.865 29.762 -0.847 0.000 1.474 118 H HN 0.009 nan 8.280 nan 0.000 0.545 119 S N 2.170 117.580 115.700 -0.483 0.000 2.139 119 S HA 0.130 4.602 4.470 0.002 0.000 0.183 119 S C -1.586 172.887 174.600 -0.212 0.000 1.473 119 S CA -0.777 57.219 58.200 -0.339 0.000 1.263 119 S CB 1.269 64.330 63.200 -0.231 0.000 1.170 119 S HN 0.311 nan 8.310 nan 0.000 0.430 120 P HA -0.007 nan 4.420 nan 0.000 0.226 120 P C 0.079 177.347 177.300 -0.054 0.000 1.153 120 P CA 0.930 63.967 63.100 -0.105 0.000 0.777 120 P CB 0.196 31.861 31.700 -0.059 0.000 0.794 121 D N -0.532 119.847 120.400 -0.036 0.000 2.462 121 D HA 0.210 4.851 4.640 0.002 0.000 0.221 121 D C 0.481 176.772 176.300 -0.016 0.000 1.173 121 D CA -0.177 53.815 54.000 -0.012 0.000 0.831 121 D CB 0.606 41.416 40.800 0.015 0.000 1.001 121 D HN 0.079 nan 8.370 nan 0.000 0.499 122 A N 0.715 123.514 122.820 -0.034 0.000 2.511 122 A HA 0.541 4.862 4.320 0.002 0.000 0.242 122 A C 0.856 178.431 177.584 -0.015 0.000 1.069 122 A CA 0.528 52.551 52.037 -0.024 0.000 0.763 122 A CB 0.555 19.533 19.000 -0.037 0.000 1.001 122 A HN 0.264 nan 8.150 nan 0.000 0.498 123 G N 0.000 108.796 108.800 -0.006 0.000 5.446 123 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 123 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 123 G CA 0.000 nan 45.100 nan 0.000 0.502 123 G HN 0.000 nan 8.290 nan 0.000 0.925