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 2aed_1_A DATA FIRST_RESID 8 DATA SEQUENCE YSYIFKYIII GDMGVGKSCL LHQFTEKXXX XXXXXTIGVE FGTRIIEVSG DATA SEQUENCE QKIKLQIWDT XXXXXXXAVT RSYYRGAAGA LMVYDITRRS TYNHLSSWLT DATA SEQUENCE DARNLTNPNT VIILIGNKAD LEAQRDVTYE EAKQFAEENG LLFLEASAKT DATA SEQUENCE GENVEDAFLE AAKKIYQN 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 8 Y HA 0.000 nan 4.550 nan 0.000 0.201 8 Y C 0.000 175.849 175.900 -0.085 0.000 1.272 8 Y CA 0.000 58.063 58.100 -0.062 0.000 1.940 8 Y CB 0.000 38.425 38.460 -0.059 0.000 1.050 9 S N 0.308 116.031 115.700 0.037 0.000 2.559 9 S HA 0.359 5.081 4.470 0.421 0.000 0.226 9 S C -0.945 173.413 174.600 -0.403 0.000 1.030 9 S CA 0.028 58.091 58.200 -0.228 0.000 0.956 9 S CB 0.148 63.174 63.200 -0.290 0.000 0.900 9 S HN 0.557 nan 8.310 nan 0.000 0.510 10 Y N -0.003 120.414 120.300 0.194 0.000 2.609 10 Y HA 0.620 5.423 4.550 0.421 0.000 0.342 10 Y C -0.658 175.324 175.900 0.137 0.000 1.058 10 Y CA -1.202 56.999 58.100 0.168 0.000 1.055 10 Y CB 1.188 39.692 38.460 0.072 0.000 1.292 10 Y HN -0.099 nan 8.280 nan 0.000 0.476 11 I N 2.938 123.725 120.570 0.362 0.000 2.439 11 I HA 0.311 4.733 4.170 0.421 0.000 0.285 11 I C -1.527 174.847 176.117 0.428 0.000 1.021 11 I CA -0.545 60.879 61.300 0.206 0.000 1.091 11 I CB 1.030 39.144 38.000 0.191 0.000 1.242 11 I HN 0.295 nan 8.210 nan 0.000 0.439 12 F N 5.172 125.176 119.950 0.090 0.000 2.411 12 F HA 0.453 5.232 4.527 0.420 0.000 0.352 12 F C 0.442 176.309 175.800 0.111 0.000 1.123 12 F CA -1.467 56.612 58.000 0.132 0.000 1.044 12 F CB 1.250 40.381 39.000 0.217 0.000 1.135 12 F HN 0.232 nan 8.300 nan 0.000 0.461 13 K N 3.673 124.237 120.400 0.275 0.000 2.258 13 K HA 0.352 4.925 4.320 0.421 0.000 0.284 13 K C -1.322 175.511 176.600 0.388 0.000 1.051 13 K CA -0.452 55.918 56.287 0.138 0.000 0.923 13 K CB 1.009 33.300 32.500 -0.348 0.000 1.046 13 K HN 0.348 nan 8.250 nan 0.000 0.474 14 Y N 2.623 123.049 120.300 0.209 0.000 2.393 14 Y HA 0.361 5.164 4.550 0.422 0.000 0.341 14 Y C 0.487 176.586 175.900 0.332 0.000 0.988 14 Y CA -1.776 56.444 58.100 0.201 0.000 1.078 14 Y CB 1.006 39.587 38.460 0.202 0.000 1.203 14 Y HN 0.437 nan 8.280 nan 0.000 0.453 15 I N 1.861 122.587 120.570 0.259 0.000 2.566 15 I HA 0.701 5.124 4.170 0.421 0.000 0.303 15 I C -0.810 175.340 176.117 0.055 0.000 0.983 15 I CA -0.781 60.591 61.300 0.119 0.000 1.235 15 I CB 1.720 39.599 38.000 -0.202 0.000 1.386 15 I HN 0.382 nan 8.210 nan 0.000 0.494 16 I N 6.036 126.626 120.570 0.034 0.000 2.436 16 I HA 0.536 4.959 4.170 0.421 0.000 0.289 16 I C -0.336 175.708 176.117 -0.122 0.000 1.010 16 I CA -0.723 60.559 61.300 -0.030 0.000 1.098 16 I CB 1.855 39.878 38.000 0.038 0.000 1.266 16 I HN 0.647 nan 8.210 nan 0.000 0.434 17 I N 1.997 122.430 120.570 -0.228 0.000 2.994 17 I HA 1.053 5.475 4.170 0.421 0.000 0.306 17 I C -0.379 175.286 176.117 -0.753 0.000 1.195 17 I CA -0.583 60.439 61.300 -0.463 0.000 1.001 17 I CB 2.587 40.380 38.000 -0.344 0.000 1.244 17 I HN 0.717 nan 8.210 nan 0.000 0.437 18 G N 2.201 110.136 108.800 -1.441 0.000 2.350 18 G HA2 0.148 4.360 3.960 0.421 0.000 0.304 18 G HA3 0.148 4.360 3.960 0.421 0.000 0.304 18 G C -1.918 172.539 174.900 -0.738 0.000 1.421 18 G CA -0.849 43.495 45.100 -1.260 0.000 0.934 18 G HN 0.733 nan 8.290 nan 0.000 0.632 19 D N 0.246 120.596 120.400 -0.084 0.000 2.362 19 D HA 0.346 5.238 4.640 0.421 0.000 0.238 19 D C 1.239 177.583 176.300 0.074 0.000 1.212 19 D CA 0.355 54.486 54.000 0.218 0.000 0.902 19 D CB 0.330 41.309 40.800 0.299 0.000 1.180 19 D HN 0.427 nan 8.370 nan 0.000 0.445 20 M N 0.471 120.135 119.600 0.106 0.000 2.252 20 M HA 0.178 4.911 4.480 0.421 0.000 0.348 20 M C 1.315 177.650 176.300 0.058 0.000 1.334 20 M CA 0.714 56.053 55.300 0.066 0.000 1.071 20 M CB 0.404 33.047 32.600 0.071 0.000 1.763 20 M HN 0.655 nan 8.290 nan 0.000 0.452 21 G N 1.508 110.330 108.800 0.038 0.000 2.143 21 G HA2 -0.227 3.985 3.960 0.421 0.000 0.249 21 G HA3 -0.227 3.985 3.960 0.421 0.000 0.249 21 G C 0.405 175.325 174.900 0.032 0.000 0.981 21 G CA 0.369 45.490 45.100 0.036 0.000 0.665 21 G HN 0.841 nan 8.290 nan 0.000 0.528 22 V N -2.754 117.173 119.914 0.021 0.000 2.871 22 V HA 0.539 4.912 4.120 0.421 0.000 0.256 22 V C 1.881 177.970 176.094 -0.009 0.000 1.082 22 V CA 1.655 63.961 62.300 0.010 0.000 1.105 22 V CB -0.070 31.752 31.823 -0.001 0.000 0.713 22 V HN 2.256 nan 8.190 nan 0.000 0.473 23 G N 0.198 108.997 108.800 -0.002 0.000 2.155 23 G HA2 -0.169 4.044 3.960 0.421 0.000 0.135 23 G HA3 -0.169 4.044 3.960 0.421 0.000 0.135 23 G C 0.442 175.355 174.900 0.022 0.000 1.023 23 G CA 0.229 45.334 45.100 0.010 0.000 0.688 23 G HN 0.463 nan 8.290 nan 0.000 0.499 24 K N 0.388 120.795 120.400 0.011 0.000 2.001 24 K HA -0.004 4.568 4.320 0.421 0.000 0.208 24 K C 2.614 179.265 176.600 0.085 0.000 1.048 24 K CA 1.607 57.911 56.287 0.027 0.000 0.932 24 K CB -0.284 32.207 32.500 -0.015 0.000 0.715 24 K HN 0.251 nan 8.250 nan 0.000 0.437 25 S N 1.000 116.746 115.700 0.078 0.000 2.359 25 S HA -0.217 4.506 4.470 0.421 0.000 0.224 25 S C 2.236 176.907 174.600 0.118 0.000 1.035 25 S CA 1.211 59.472 58.200 0.102 0.000 1.018 25 S CB -0.492 62.752 63.200 0.073 0.000 0.876 25 S HN 0.397 nan 8.310 nan 0.000 0.448 26 C N 1.319 120.671 119.300 0.087 0.000 2.413 26 C HA -0.021 4.691 4.460 0.421 0.000 0.276 26 C C 2.495 177.573 174.990 0.147 0.000 1.236 26 C CA 0.647 59.721 59.018 0.093 0.000 1.735 26 C CB -1.562 26.211 27.740 0.053 0.000 2.031 26 C HN 0.553 nan 8.230 nan 0.000 0.474 27 L N -0.019 121.295 121.223 0.151 0.000 2.042 27 L HA -0.195 4.398 4.340 0.421 0.000 0.210 27 L C 2.539 179.587 176.870 0.296 0.000 1.076 27 L CA 1.459 56.436 54.840 0.228 0.000 0.749 27 L CB -0.650 41.537 42.059 0.213 0.000 0.893 27 L HN 0.444 nan 8.230 nan 0.000 0.432 28 L N -0.921 120.454 121.223 0.254 0.000 2.017 28 L HA -0.313 4.280 4.340 0.421 0.000 0.208 28 L C 2.632 179.561 176.870 0.099 0.000 1.073 28 L CA 1.597 56.542 54.840 0.176 0.000 0.745 28 L CB -0.259 41.902 42.059 0.169 0.000 0.894 28 L HN 0.332 nan 8.230 nan 0.000 0.432 29 H N -1.240 117.855 119.070 0.042 0.000 2.357 29 H HA -0.214 4.594 4.556 0.420 0.000 0.301 29 H C 2.231 177.554 175.328 -0.008 0.000 1.082 29 H CA 1.824 57.875 56.048 0.004 0.000 1.342 29 H CB 0.215 29.986 29.762 0.015 0.000 1.389 29 H HN 0.304 nan 8.280 nan 0.000 0.511 30 Q N -0.186 119.707 119.800 0.155 0.000 2.020 30 Q HA -0.162 4.431 4.340 0.421 0.000 0.202 30 Q C 2.053 178.056 176.000 0.006 0.000 0.982 30 Q CA 2.021 57.881 55.803 0.095 0.000 0.838 30 Q CB -0.818 28.003 28.738 0.139 0.000 0.899 30 Q HN 0.521 nan 8.270 nan 0.000 0.423 31 F N 0.619 120.474 119.950 -0.158 0.000 2.069 31 F HA -0.178 4.604 4.527 0.425 0.000 0.298 31 F C 2.199 177.795 175.800 -0.341 0.000 1.113 31 F CA 2.367 60.170 58.000 -0.329 0.000 1.214 31 F CB -0.839 37.674 39.000 -0.812 0.000 0.978 31 F HN 0.321 nan 8.300 nan 0.000 0.474 32 T N -3.133 111.195 114.554 -0.377 0.000 3.043 32 T HA -0.004 4.599 4.350 0.421 0.000 0.263 32 T C 1.470 175.918 174.700 -0.420 0.000 1.094 32 T CA 1.141 62.972 62.100 -0.448 0.000 1.127 32 T CB -0.106 68.579 68.868 -0.306 0.000 0.905 32 T HN 0.301 nan 8.240 nan 0.000 0.490 33 E N 0.736 120.677 120.200 -0.432 0.000 2.434 33 E HA 0.253 4.855 4.350 0.421 0.000 0.207 33 E C 1.220 177.670 176.600 -0.249 0.000 0.929 33 E CA 0.329 56.498 56.400 -0.385 0.000 1.001 33 E CB 0.343 29.685 29.700 -0.596 0.000 1.016 33 E HN 0.711 nan 8.360 nan 0.000 0.502 44 I N 1.330 121.908 120.570 0.014 0.000 2.439 44 I HA 0.235 4.657 4.170 0.421 0.000 0.251 44 I C 1.394 177.527 176.117 0.027 0.000 1.139 44 I CA 1.295 62.609 61.300 0.024 0.000 1.438 44 I CB -0.461 37.560 38.000 0.035 0.000 1.085 44 I HN 1.019 nan 8.210 nan 0.000 0.427 45 G N 0.761 109.574 108.800 0.022 0.000 2.784 45 G HA2 -0.116 4.096 3.960 0.421 0.000 0.686 45 G HA3 -0.116 4.096 3.960 0.421 0.000 0.686 45 G C -0.489 174.449 174.900 0.063 0.000 1.156 45 G CA -0.887 44.225 45.100 0.020 0.000 0.757 45 G HN -0.039 nan 8.290 nan 0.000 0.642 46 V N 1.238 121.200 119.914 0.080 0.000 2.752 46 V HA 0.187 4.560 4.120 0.421 0.000 0.306 46 V C 1.643 177.834 176.094 0.160 0.000 1.099 46 V CA 1.815 64.198 62.300 0.139 0.000 1.240 46 V CB 1.271 33.214 31.823 0.199 0.000 0.887 46 V HN 1.106 nan 8.190 nan 0.000 0.499 47 E N 3.373 123.694 120.200 0.201 0.000 2.330 47 E HA 0.168 4.770 4.350 0.421 0.000 0.200 47 E C 0.173 177.027 176.600 0.423 0.000 0.922 47 E CA -0.158 56.415 56.400 0.289 0.000 0.935 47 E CB 0.588 30.461 29.700 0.288 0.000 0.917 47 E HN 0.528 nan 8.360 nan 0.000 0.491 48 F N -0.261 119.748 119.950 0.099 0.000 2.613 48 F HA 0.670 5.448 4.527 0.418 0.000 0.310 48 F C -0.507 175.289 175.800 -0.007 0.000 1.085 48 F CA 0.013 58.013 58.000 0.000 0.000 0.945 48 F CB 2.281 41.126 39.000 -0.258 0.000 1.298 48 F HN 0.026 nan 8.300 nan 0.000 0.455 49 G N 1.124 109.441 108.800 -0.807 0.000 2.646 49 G HA2 0.567 4.779 3.960 0.421 0.000 0.291 49 G HA3 0.567 4.779 3.960 0.421 0.000 0.291 49 G C -1.705 172.782 174.900 -0.688 0.000 1.445 49 G CA -0.315 44.460 45.100 -0.542 0.000 0.814 49 G HN 0.897 nan 8.290 nan 0.000 0.495 50 T N -2.097 112.220 114.554 -0.395 0.000 2.896 50 T HA 0.841 5.443 4.350 0.421 0.000 0.297 50 T C -0.678 173.863 174.700 -0.264 0.000 1.108 50 T CA -0.877 61.035 62.100 -0.313 0.000 1.004 50 T CB 2.653 71.383 68.868 -0.229 0.000 1.159 50 T HN 0.900 nan 8.240 nan 0.000 0.499 51 R N 1.667 122.017 120.500 -0.250 0.000 2.561 51 R HA 0.495 5.088 4.340 0.421 0.000 0.266 51 R C -1.423 174.734 176.300 -0.238 0.000 1.091 51 R CA -0.855 55.082 56.100 -0.271 0.000 0.927 51 R CB 1.270 31.331 30.300 -0.398 0.000 1.240 51 R HN 0.647 nan 8.270 nan 0.000 0.449 52 I N 6.910 127.348 120.570 -0.220 0.000 2.337 52 I HA 0.230 4.653 4.170 0.421 0.000 0.291 52 I C 0.708 176.736 176.117 -0.149 0.000 1.046 52 I CA -0.246 60.945 61.300 -0.182 0.000 1.324 52 I CB 0.039 37.972 38.000 -0.112 0.000 1.409 52 I HN 0.556 nan 8.210 nan 0.000 0.494 53 I N 2.791 123.285 120.570 -0.127 0.000 2.822 53 I HA 0.664 5.087 4.170 0.421 0.000 0.312 53 I C -0.143 175.926 176.117 -0.080 0.000 1.011 53 I CA -0.927 60.324 61.300 -0.082 0.000 1.105 53 I CB 1.896 39.891 38.000 -0.009 0.000 1.291 53 I HN 0.481 nan 8.210 nan 0.000 0.474 54 E N 3.053 123.217 120.200 -0.060 0.000 2.133 54 E HA 0.700 5.302 4.350 0.421 0.000 0.274 54 E C -1.288 175.269 176.600 -0.073 0.000 0.930 54 E CA -0.627 55.732 56.400 -0.068 0.000 0.770 54 E CB 1.806 31.475 29.700 -0.051 0.000 1.104 54 E HN 0.845 nan 8.360 nan 0.000 0.403 55 V N 2.510 122.344 119.914 -0.133 0.000 2.532 55 V HA 0.388 4.760 4.120 0.421 0.000 0.294 55 V C 0.223 176.140 176.094 -0.294 0.000 1.036 55 V CA -0.387 61.822 62.300 -0.153 0.000 0.876 55 V CB 1.713 33.461 31.823 -0.125 0.000 1.012 55 V HN 0.699 nan 8.190 nan 0.000 0.432 56 S N 3.517 119.114 115.700 -0.173 0.000 3.706 56 S HA 0.007 4.729 4.470 0.421 0.000 0.363 56 S C 1.493 175.999 174.600 -0.155 0.000 0.999 56 S CA 1.305 59.415 58.200 -0.150 0.000 1.143 56 S CB -1.385 61.722 63.200 -0.154 0.000 0.902 56 S HN 2.978 nan 8.310 nan 0.000 0.476 57 G N -0.401 108.338 108.800 -0.102 0.000 2.179 57 G HA2 -0.298 3.914 3.960 0.421 0.000 0.257 57 G HA3 -0.298 3.914 3.960 0.421 0.000 0.257 57 G C -0.261 174.593 174.900 -0.076 0.000 1.010 57 G CA 0.647 45.710 45.100 -0.062 0.000 0.736 57 G HN 0.669 nan 8.290 nan 0.000 0.513 58 Q N -0.307 119.400 119.800 -0.153 0.000 2.356 58 Q HA 0.364 4.956 4.340 0.421 0.000 0.270 58 Q C -0.185 175.769 176.000 -0.077 0.000 1.058 58 Q CA -0.686 55.056 55.803 -0.102 0.000 0.802 58 Q CB 1.799 30.427 28.738 -0.185 0.000 1.303 58 Q HN 0.350 nan 8.270 nan 0.000 0.444 59 K N 2.874 123.274 120.400 -0.001 0.000 2.276 59 K HA 0.503 5.076 4.320 0.421 0.000 0.285 59 K C -0.206 176.424 176.600 0.050 0.000 1.062 59 K CA -0.208 56.084 56.287 0.009 0.000 0.918 59 K CB 0.731 33.254 32.500 0.037 0.000 1.055 59 K HN 0.487 nan 8.250 nan 0.000 0.477 60 I N 2.487 123.016 120.570 -0.070 0.000 2.498 60 I HA 0.208 4.631 4.170 0.421 0.000 0.290 60 I C -0.137 175.819 176.117 -0.270 0.000 1.032 60 I CA -0.820 60.365 61.300 -0.191 0.000 1.073 60 I CB 2.013 39.683 38.000 -0.549 0.000 1.251 60 I HN 0.360 nan 8.210 nan 0.000 0.426 61 K N 6.154 126.318 120.400 -0.393 0.000 2.276 61 K HA 0.452 5.025 4.320 0.421 0.000 0.285 61 K C -1.277 175.122 176.600 -0.335 0.000 1.062 61 K CA -0.586 55.373 56.287 -0.546 0.000 0.918 61 K CB 0.720 32.527 32.500 -1.156 0.000 1.055 61 K HN 0.397 nan 8.250 nan 0.000 0.477 62 L N 4.461 125.518 121.223 -0.277 0.000 2.275 62 L HA 0.255 4.847 4.340 0.421 0.000 0.288 62 L C -0.132 176.615 176.870 -0.205 0.000 1.046 62 L CA 0.196 54.890 54.840 -0.244 0.000 0.805 62 L CB 1.500 43.371 42.059 -0.312 0.000 1.193 62 L HN 0.631 nan 8.230 nan 0.000 0.426 63 Q N 4.212 123.956 119.800 -0.093 0.000 2.271 63 Q HA 0.674 5.266 4.340 0.421 0.000 0.258 63 Q C -1.135 174.890 176.000 0.040 0.000 0.936 63 Q CA -0.274 55.499 55.803 -0.050 0.000 0.909 63 Q CB 2.176 31.060 28.738 0.243 0.000 1.253 63 Q HN 0.485 nan 8.270 nan 0.000 0.440 64 I N 1.663 122.107 120.570 -0.210 0.000 2.478 64 I HA 0.383 4.806 4.170 0.421 0.000 0.287 64 I C -1.343 174.836 176.117 0.103 0.000 1.042 64 I CA -0.701 60.636 61.300 0.062 0.000 1.067 64 I CB 1.416 39.430 38.000 0.024 0.000 1.233 64 I HN 0.508 nan 8.210 nan 0.000 0.431 65 W N 6.599 128.000 121.300 0.168 0.000 2.647 65 W HA 0.332 5.249 4.660 0.428 0.000 0.328 65 W C -0.779 175.800 176.519 0.101 0.000 1.018 65 W CA -1.200 56.256 57.345 0.186 0.000 1.245 65 W CB 1.467 30.917 29.460 -0.017 0.000 1.356 65 W HN 0.411 nan 8.180 nan 0.000 0.443 66 D N 4.422 125.071 120.400 0.416 0.000 2.402 66 D HA 0.135 5.028 4.640 0.421 0.000 0.235 66 D C 0.642 176.926 176.300 -0.026 0.000 1.226 66 D CA 0.405 54.497 54.000 0.154 0.000 0.918 66 D CB 0.652 41.556 40.800 0.174 0.000 1.043 66 D HN 0.255 nan 8.370 nan 0.000 0.506 76 V N 1.754 121.754 119.914 0.144 0.000 2.515 76 V HA -0.153 4.219 4.120 0.421 0.000 0.250 76 V C 2.586 178.875 176.094 0.326 0.000 1.058 76 V CA 2.809 65.239 62.300 0.216 0.000 1.064 76 V CB -1.009 30.936 31.823 0.204 0.000 0.675 76 V HN 0.694 nan 8.190 nan 0.000 0.461 77 T N 0.142 114.853 114.554 0.261 0.000 2.788 77 T HA -0.186 4.416 4.350 0.421 0.000 0.268 77 T C 2.388 177.239 174.700 0.252 0.000 1.044 77 T CA 2.041 64.258 62.100 0.196 0.000 1.139 77 T CB -0.379 68.473 68.868 -0.026 0.000 0.867 77 T HN 0.653 nan 8.240 nan 0.000 0.454 78 R N 1.075 121.659 120.500 0.139 0.000 2.081 78 R HA 0.050 4.643 4.340 0.421 0.000 0.235 78 R C 2.600 179.035 176.300 0.226 0.000 1.131 78 R CA 2.045 58.210 56.100 0.109 0.000 0.960 78 R CB -1.462 nan 30.300 nan 0.000 0.856 78 R HN 0.447 nan 8.270 nan 0.000 0.436 79 S N -1.184 114.657 115.700 0.234 0.000 2.428 79 S HA -0.097 4.626 4.470 0.421 0.000 0.230 79 S C 1.857 176.631 174.600 0.289 0.000 1.014 79 S CA 1.192 59.526 58.200 0.222 0.000 0.957 79 S CB -0.444 62.868 63.200 0.187 0.000 0.784 79 S HN 0.705 nan 8.310 nan 0.000 0.499 80 Y N 0.253 120.722 120.300 0.282 0.000 2.243 80 Y HA -0.037 4.765 4.550 0.419 0.000 0.293 80 Y C 1.893 177.944 175.900 0.252 0.000 1.124 80 Y CA 1.614 59.906 58.100 0.319 0.000 1.159 80 Y CB -0.420 38.356 38.460 0.525 0.000 1.008 80 Y HN 0.281 nan 8.280 nan 0.000 0.527 81 Y N 0.690 121.207 120.300 0.361 0.000 2.081 81 Y HA -0.290 4.508 4.550 0.414 0.000 0.280 81 Y C 2.470 178.439 175.900 0.114 0.000 1.163 81 Y CA 1.968 60.195 58.100 0.212 0.000 1.135 81 Y CB -0.262 38.274 38.460 0.127 0.000 0.970 81 Y HN -0.012 nan 8.280 nan 0.000 0.498 82 R N -0.662 119.997 120.500 0.264 0.000 2.193 82 R HA -0.041 4.552 4.340 0.421 0.000 0.229 82 R C 2.052 178.401 176.300 0.082 0.000 1.110 82 R CA 1.060 57.249 56.100 0.148 0.000 0.988 82 R CB -1.194 29.181 30.300 0.125 0.000 0.871 82 R HN 0.405 nan 8.270 nan 0.000 0.458 83 G N -0.092 108.744 108.800 0.059 0.000 3.189 83 G HA2 0.228 4.440 3.960 0.421 0.000 0.225 83 G HA3 0.228 4.440 3.960 0.421 0.000 0.225 83 G C 0.206 175.063 174.900 -0.072 0.000 1.159 83 G CA 0.159 45.255 45.100 -0.007 0.000 0.763 83 G HN 0.294 nan 8.290 nan 0.000 0.549 84 A N 0.515 123.292 122.820 -0.072 0.000 2.491 84 A HA 0.588 5.160 4.320 0.421 0.000 0.261 84 A C 1.582 179.114 177.584 -0.087 0.000 1.101 84 A CA 0.521 52.502 52.037 -0.093 0.000 0.772 84 A CB 0.647 19.599 19.000 -0.081 0.000 1.043 84 A HN 0.642 nan 8.150 nan 0.000 0.501 85 A N 2.757 125.527 122.820 -0.084 0.000 2.021 85 A HA 0.481 5.054 4.320 0.421 0.000 0.216 85 A C 1.170 178.604 177.584 -0.249 0.000 1.163 85 A CA 1.225 53.150 52.037 -0.186 0.000 0.676 85 A CB -0.136 18.682 19.000 -0.304 0.000 0.818 85 A HN 1.671 nan 8.150 nan 0.000 0.453 86 G N -2.292 106.335 108.800 -0.289 0.000 2.690 86 G HA2 0.619 4.832 3.960 0.421 0.000 0.293 86 G HA3 0.619 4.832 3.960 0.421 0.000 0.293 86 G C -1.214 173.437 174.900 -0.415 0.000 1.399 86 G CA 0.102 44.896 45.100 -0.509 0.000 0.890 86 G HN 0.931 nan 8.290 nan 0.000 0.485 87 A N 0.800 123.415 122.820 -0.342 0.000 2.385 87 A HA 0.665 5.238 4.320 0.421 0.000 0.290 87 A C -1.140 176.311 177.584 -0.222 0.000 1.094 87 A CA -0.498 51.406 52.037 -0.221 0.000 0.729 87 A CB 1.222 20.146 19.000 -0.128 0.000 1.194 87 A HN 0.588 nan 8.150 nan 0.000 0.442 88 L N 2.613 123.705 121.223 -0.217 0.000 2.283 88 L HA 0.394 4.987 4.340 0.421 0.000 0.287 88 L C 0.341 177.126 176.870 -0.142 0.000 1.073 88 L CA 0.590 55.302 54.840 -0.213 0.000 0.822 88 L CB 0.631 42.512 42.059 -0.296 0.000 1.186 88 L HN 0.793 nan 8.230 nan 0.000 0.436 89 M N 4.295 123.845 119.600 -0.082 0.000 2.088 89 M HA 0.483 5.215 4.480 0.421 0.000 0.346 89 M C -1.148 175.143 176.300 -0.015 0.000 1.111 89 M CA -0.446 54.825 55.300 -0.048 0.000 1.017 89 M CB 0.804 33.440 32.600 0.060 0.000 1.568 89 M HN 0.253 nan 8.290 nan 0.000 0.445 90 V N 6.211 126.067 119.914 -0.097 0.000 2.513 90 V HA 0.534 4.907 4.120 0.421 0.000 0.299 90 V C -0.836 175.274 176.094 0.026 0.000 1.035 90 V CA -0.692 61.568 62.300 -0.068 0.000 0.889 90 V CB 1.237 32.985 31.823 -0.125 0.000 0.988 90 V HN 0.809 nan 8.190 nan 0.000 0.440 91 Y N 0.655 120.968 120.300 0.022 0.000 2.633 91 Y HA 0.833 5.609 4.550 0.378 0.000 0.339 91 Y C -0.741 175.201 175.900 0.069 0.000 1.045 91 Y CA -1.527 56.610 58.100 0.062 0.000 1.098 91 Y CB 1.499 40.035 38.460 0.127 0.000 1.296 91 Y HN 0.517 nan 8.280 nan 0.000 0.494 92 D N 1.391 121.881 120.400 0.151 0.000 2.329 92 D HA 0.160 5.052 4.640 0.421 0.000 0.232 92 D C 1.055 177.479 176.300 0.206 0.000 1.088 92 D CA -0.531 53.512 54.000 0.072 0.000 0.835 92 D CB 1.530 42.388 40.800 0.096 0.000 1.078 92 D HN 0.716 nan 8.370 nan 0.000 0.495 93 I N 1.489 122.115 120.570 0.092 0.000 2.700 93 I HA -0.103 4.320 4.170 0.421 0.000 0.261 93 I C 1.741 177.942 176.117 0.139 0.000 1.219 93 I CA 1.684 63.111 61.300 0.213 0.000 1.463 93 I CB -2.076 36.002 38.000 0.131 0.000 1.092 93 I HN 0.646 nan 8.210 nan 0.000 0.452 94 T N -1.885 112.727 114.554 0.096 0.000 3.129 94 T HA 0.209 4.812 4.350 0.421 0.000 0.251 94 T C 0.880 175.624 174.700 0.073 0.000 1.117 94 T CA -0.088 62.053 62.100 0.069 0.000 1.034 94 T CB -0.388 68.509 68.868 0.049 0.000 0.968 94 T HN 0.681 nan 8.240 nan 0.000 0.526 95 R N 0.921 121.485 120.500 0.106 0.000 2.467 95 R HA 0.417 5.009 4.340 0.421 0.000 0.299 95 R C 0.877 177.248 176.300 0.117 0.000 1.120 95 R CA -0.566 55.594 56.100 0.100 0.000 0.940 95 R CB 1.215 31.579 30.300 0.107 0.000 1.161 95 R HN 0.126 nan 8.270 nan 0.000 0.506 96 R N 1.316 121.857 120.500 0.069 0.000 2.127 96 R HA -0.153 4.440 4.340 0.421 0.000 0.238 96 R C 1.646 177.977 176.300 0.051 0.000 1.134 96 R CA 2.349 58.481 56.100 0.054 0.000 0.975 96 R CB 0.084 30.388 30.300 0.008 0.000 0.865 96 R HN 0.598 nan 8.270 nan 0.000 0.447 97 S N -0.608 115.107 115.700 0.024 0.000 2.419 97 S HA -0.166 4.556 4.470 0.421 0.000 0.235 97 S C 1.965 176.562 174.600 -0.005 0.000 1.019 97 S CA 1.528 59.693 58.200 -0.058 0.000 0.982 97 S CB -0.643 62.570 63.200 0.022 0.000 0.789 97 S HN 0.599 nan 8.310 nan 0.000 0.490 98 T N -2.006 112.649 114.554 0.168 0.000 2.942 98 T HA -0.036 4.567 4.350 0.421 0.000 0.265 98 T C 1.624 176.459 174.700 0.225 0.000 1.062 98 T CA 0.850 63.123 62.100 0.289 0.000 1.139 98 T CB -0.756 68.289 68.868 0.295 0.000 0.883 98 T HN 0.518 nan 8.240 nan 0.000 0.468 99 Y N 2.711 122.978 120.300 -0.054 0.000 2.243 99 Y HA 0.110 4.912 4.550 0.419 0.000 0.293 99 Y C 2.085 177.784 175.900 -0.336 0.000 1.124 99 Y CA 1.165 59.063 58.100 -0.336 0.000 1.159 99 Y CB -0.492 37.668 38.460 -0.501 0.000 1.008 99 Y HN 0.094 nan 8.280 nan 0.000 0.527 100 N N -0.114 118.402 118.700 -0.306 0.000 2.430 100 N HA -0.178 4.815 4.740 0.421 0.000 0.186 100 N C 0.854 176.127 175.510 -0.393 0.000 1.032 100 N CA 1.605 54.412 53.050 -0.405 0.000 0.893 100 N CB -0.536 37.753 38.487 -0.330 0.000 0.957 100 N HN 0.637 nan 8.380 nan 0.000 0.442 101 H N -0.487 118.501 119.070 -0.136 0.000 2.539 101 H HA 0.247 4.935 4.556 0.221 0.000 0.269 101 H C 1.751 177.057 175.328 -0.037 0.000 0.980 101 H CA -0.245 55.753 56.048 -0.084 0.000 1.152 101 H CB 0.326 30.114 29.762 0.043 0.000 1.407 101 H HN 0.066 nan 8.280 nan 0.000 0.564 102 L N 0.334 121.509 121.223 -0.081 0.000 2.083 102 L HA -0.186 4.407 4.340 0.421 0.000 0.209 102 L C 2.466 179.376 176.870 0.067 0.000 1.083 102 L CA 1.426 56.227 54.840 -0.065 0.000 0.752 102 L CB -0.301 41.384 42.059 -0.622 0.000 0.899 102 L HN 0.410 nan 8.230 nan 0.000 0.433 103 S N -1.877 113.819 115.700 -0.007 0.000 2.406 103 S HA -0.177 4.545 4.470 0.421 0.000 0.228 103 S C 2.141 176.779 174.600 0.062 0.000 1.020 103 S CA 1.161 59.449 58.200 0.147 0.000 0.965 103 S CB -0.275 62.993 63.200 0.113 0.000 0.798 103 S HN 0.378 nan 8.310 nan 0.000 0.488 104 S N 0.443 116.124 115.700 -0.033 0.000 2.368 104 S HA -0.055 4.667 4.470 0.421 0.000 0.224 104 S C 1.468 175.986 174.600 -0.137 0.000 1.029 104 S CA 1.020 59.128 58.200 -0.153 0.000 0.988 104 S CB -0.714 62.301 63.200 -0.308 0.000 0.838 104 S HN 0.801 nan 8.310 nan 0.000 0.462 105 W N 0.726 122.046 121.300 0.034 0.000 2.436 105 W HA 0.103 4.864 4.660 0.169 0.000 0.284 105 W C 2.083 178.635 176.519 0.056 0.000 1.225 105 W CA -0.038 57.332 57.345 0.042 0.000 1.271 105 W CB -0.290 29.197 29.460 0.046 0.000 1.114 105 W HN 0.322 nan 8.180 nan 0.000 0.559 106 L N 0.210 121.606 121.223 0.288 0.000 2.093 106 L HA -0.100 4.493 4.340 0.421 0.000 0.208 106 L C 2.189 179.130 176.870 0.120 0.000 1.085 106 L CA 2.053 57.008 54.840 0.192 0.000 0.755 106 L CB -1.210 40.965 42.059 0.194 0.000 0.904 106 L HN -0.186 nan 8.230 nan 0.000 0.435 107 T N -0.269 114.339 114.554 0.089 0.000 2.674 107 T HA -0.162 4.441 4.350 0.421 0.000 0.265 107 T C 1.436 176.172 174.700 0.059 0.000 1.039 107 T CA 1.629 63.755 62.100 0.044 0.000 1.150 107 T CB -0.325 68.545 68.868 0.004 0.000 0.864 107 T HN 0.378 nan 8.240 nan 0.000 0.427 108 D N 1.533 121.980 120.400 0.079 0.000 2.106 108 D HA -0.076 4.817 4.640 0.421 0.000 0.191 108 D C 2.367 178.781 176.300 0.189 0.000 0.997 108 D CA 1.410 55.482 54.000 0.120 0.000 0.834 108 D CB -0.712 40.192 40.800 0.172 0.000 0.956 108 D HN 0.404 nan 8.370 nan 0.000 0.448 109 A N 1.089 124.038 122.820 0.214 0.000 1.908 109 A HA -0.216 4.356 4.320 0.421 0.000 0.218 109 A C 2.206 179.863 177.584 0.121 0.000 1.181 109 A CA 1.437 53.582 52.037 0.180 0.000 0.627 109 A CB -0.279 18.802 19.000 0.135 0.000 0.818 109 A HN 0.064 nan 8.150 nan 0.000 0.445 110 R N -0.822 119.730 120.500 0.087 0.000 2.055 110 R HA -0.089 4.504 4.340 0.421 0.000 0.226 110 R C 2.121 178.456 176.300 0.057 0.000 1.135 110 R CA 1.463 57.594 56.100 0.051 0.000 0.959 110 R CB -0.977 29.339 30.300 0.026 0.000 0.854 110 R HN 0.646 nan 8.270 nan 0.000 0.431 111 N N 1.190 119.924 118.700 0.057 0.000 2.149 111 N HA -0.123 4.869 4.740 0.421 0.000 0.188 111 N C 1.529 177.075 175.510 0.060 0.000 1.019 111 N CA 1.222 54.297 53.050 0.041 0.000 0.857 111 N CB -0.106 38.395 38.487 0.022 0.000 0.997 111 N HN 0.158 nan 8.380 nan 0.000 0.426 112 L N -0.611 120.678 121.223 0.110 0.000 2.607 112 L HA 0.183 4.775 4.340 0.421 0.000 0.228 112 L C 1.152 178.177 176.870 0.259 0.000 1.123 112 L CA 0.314 55.242 54.840 0.147 0.000 0.890 112 L CB -0.296 41.839 42.059 0.127 0.000 1.103 112 L HN 0.288 nan 8.230 nan 0.000 0.468 113 T N -2.173 112.494 114.554 0.188 0.000 2.747 113 T HA 0.372 4.975 4.350 0.421 0.000 0.236 113 T C -0.054 174.693 174.700 0.077 0.000 1.046 113 T CA -0.510 61.676 62.100 0.143 0.000 1.054 113 T CB 0.610 69.525 68.868 0.077 0.000 2.287 113 T HN 0.204 nan 8.240 nan 0.000 0.523 114 N N -0.079 118.641 118.700 0.035 0.000 2.577 114 N HA 0.581 5.574 4.740 0.421 0.000 0.285 114 N C -2.652 172.855 175.510 -0.005 0.000 1.309 114 N CA -1.964 51.096 53.050 0.016 0.000 0.798 114 N CB 0.781 39.274 38.487 0.010 0.000 1.463 114 N HN 0.183 nan 8.380 nan 0.000 0.518 115 P HA 0.042 nan 4.420 nan 0.000 0.226 115 P C 0.105 177.383 177.300 -0.037 0.000 1.153 115 P CA 0.828 63.916 63.100 -0.020 0.000 0.777 115 P CB 0.140 31.830 31.700 -0.017 0.000 0.794 116 N N -1.645 117.027 118.700 -0.047 0.000 2.373 116 N HA 0.011 5.004 4.740 0.421 0.000 0.181 116 N C -0.035 175.418 175.510 -0.096 0.000 1.082 116 N CA 0.450 53.456 53.050 -0.072 0.000 0.885 116 N CB -0.511 37.927 38.487 -0.081 0.000 0.977 116 N HN 0.034 nan 8.380 nan 0.000 0.462 117 T N 1.326 115.830 114.554 -0.084 0.000 2.778 117 T HA 0.020 4.623 4.350 0.421 0.000 0.282 117 T C 0.420 175.048 174.700 -0.120 0.000 0.983 117 T CA 0.148 62.184 62.100 -0.107 0.000 1.193 117 T CB 0.664 69.488 68.868 -0.074 0.000 0.938 117 T HN -0.197 nan 8.240 nan 0.000 0.523 118 V N 6.495 126.310 119.914 -0.166 0.000 2.455 118 V HA 0.238 4.611 4.120 0.421 0.000 0.273 118 V C 0.566 176.556 176.094 -0.173 0.000 1.045 118 V CA -0.261 61.943 62.300 -0.159 0.000 0.976 118 V CB 0.250 31.967 31.823 -0.176 0.000 0.993 118 V HN 0.723 nan 8.190 nan 0.000 0.475 119 I N 6.471 126.971 120.570 -0.117 0.000 2.354 119 I HA 0.511 4.933 4.170 0.421 0.000 0.292 119 I C -0.271 175.800 176.117 -0.076 0.000 0.989 119 I CA -0.332 60.909 61.300 -0.098 0.000 1.188 119 I CB 1.670 39.642 38.000 -0.048 0.000 1.342 119 I HN 0.529 nan 8.210 nan 0.000 0.457 120 I N 7.183 127.697 120.570 -0.094 0.000 2.433 120 I HA 0.384 4.807 4.170 0.421 0.000 0.292 120 I C -1.226 174.896 176.117 0.008 0.000 1.001 120 I CA -0.891 60.379 61.300 -0.050 0.000 1.119 120 I CB 1.872 39.802 38.000 -0.117 0.000 1.289 120 I HN 0.444 nan 8.210 nan 0.000 0.438 121 L N 8.898 130.201 121.223 0.133 0.000 2.292 121 L HA 0.543 5.135 4.340 0.421 0.000 0.284 121 L C -1.106 175.925 176.870 0.268 0.000 1.065 121 L CA -0.006 54.988 54.840 0.257 0.000 0.806 121 L CB 0.942 43.230 42.059 0.381 0.000 1.175 121 L HN 0.400 nan 8.230 nan 0.000 0.431 122 I N 5.012 125.674 120.570 0.154 0.000 2.418 122 I HA 0.372 4.794 4.170 0.421 0.000 0.287 122 I C 0.508 176.505 176.117 -0.199 0.000 1.008 122 I CA -0.457 60.835 61.300 -0.014 0.000 1.104 122 I CB 1.256 39.181 38.000 -0.125 0.000 1.264 122 I HN 0.741 nan 8.210 nan 0.000 0.438 123 G N 5.027 113.652 108.800 -0.291 0.000 2.475 123 G HA2 0.290 4.503 3.960 0.421 0.000 0.322 123 G HA3 0.290 4.503 3.960 0.421 0.000 0.322 123 G C -0.158 174.484 174.900 -0.430 0.000 1.044 123 G CA -0.245 44.344 45.100 -0.851 0.000 1.047 123 G HN 0.575 nan 8.290 nan 0.000 0.436 124 N N 1.170 119.624 118.700 -0.410 0.000 2.478 124 N HA 0.314 5.306 4.740 0.421 0.000 0.275 124 N C 0.647 176.087 175.510 -0.116 0.000 1.221 124 N CA -0.621 52.316 53.050 -0.188 0.000 0.979 124 N CB 0.602 39.008 38.487 -0.134 0.000 1.202 124 N HN 0.472 nan 8.380 nan 0.000 0.564 125 K N -0.876 119.491 120.400 -0.054 0.000 3.117 125 K HA -0.202 4.370 4.320 0.421 0.000 0.269 125 K C 0.318 176.913 176.600 -0.009 0.000 1.098 125 K CA 0.586 56.862 56.287 -0.019 0.000 0.785 125 K CB -2.091 30.406 32.500 -0.005 0.000 1.242 125 K HN 0.521 nan 8.250 nan 0.000 0.491 126 A N 1.524 124.334 122.820 -0.016 0.000 2.125 126 A HA -0.202 4.370 4.320 0.421 0.000 0.219 126 A C 1.948 179.537 177.584 0.008 0.000 1.156 126 A CA 1.748 53.786 52.037 0.002 0.000 0.671 126 A CB -0.237 18.761 19.000 -0.004 0.000 0.794 126 A HN 0.635 nan 8.150 nan 0.000 0.459 127 D N 0.254 120.657 120.400 0.005 0.000 2.264 127 D HA -0.109 4.783 4.640 0.421 0.000 0.208 127 D C 0.858 177.164 176.300 0.010 0.000 0.966 127 D CA 0.555 54.559 54.000 0.007 0.000 0.864 127 D CB -0.424 40.381 40.800 0.008 0.000 0.933 127 D HN 0.470 nan 8.370 nan 0.000 0.499 128 L N 2.046 123.276 121.223 0.012 0.000 2.727 128 L HA 0.146 4.739 4.340 0.421 0.000 0.237 128 L C 1.721 178.602 176.870 0.019 0.000 1.370 128 L CA -0.346 54.503 54.840 0.015 0.000 1.248 128 L CB -0.224 41.846 42.059 0.017 0.000 1.556 128 L HN 0.022 nan 8.230 nan 0.000 0.420 129 E N 0.865 121.075 120.200 0.017 0.000 2.110 129 E HA -0.224 4.379 4.350 0.421 0.000 0.193 129 E C 2.044 178.655 176.600 0.018 0.000 0.988 129 E CA 1.271 57.682 56.400 0.019 0.000 0.804 129 E CB -0.015 29.694 29.700 0.014 0.000 0.745 129 E HN 0.590 nan 8.360 nan 0.000 0.458 130 A N 0.987 123.816 122.820 0.015 0.000 2.121 130 A HA -0.144 4.429 4.320 0.421 0.000 0.218 130 A C 1.808 179.401 177.584 0.016 0.000 1.154 130 A CA 1.082 53.128 52.037 0.014 0.000 0.679 130 A CB -0.164 18.843 19.000 0.011 0.000 0.795 130 A HN 0.121 nan 8.150 nan 0.000 0.458 131 Q N -0.754 119.058 119.800 0.019 0.000 2.360 131 Q HA 0.143 4.736 4.340 0.421 0.000 0.202 131 Q C 0.797 176.813 176.000 0.027 0.000 0.915 131 Q CA -0.128 55.688 55.803 0.022 0.000 0.943 131 Q CB 0.049 28.801 28.738 0.024 0.000 1.064 131 Q HN 0.619 nan 8.270 nan 0.000 0.511 132 R N 0.870 121.387 120.500 0.029 0.000 2.537 132 R HA -0.115 4.477 4.340 0.421 0.000 0.281 132 R C -0.204 176.111 176.300 0.026 0.000 0.988 132 R CA 0.739 56.861 56.100 0.036 0.000 1.077 132 R CB 0.333 30.657 30.300 0.039 0.000 0.932 132 R HN 0.023 nan 8.270 nan 0.000 0.409 133 D N 2.704 123.120 120.400 0.027 0.000 2.489 133 D HA 0.135 5.027 4.640 0.421 0.000 0.231 133 D C -0.886 175.390 176.300 -0.041 0.000 1.114 133 D CA 0.270 54.272 54.000 0.005 0.000 0.842 133 D CB 0.804 41.617 40.800 0.021 0.000 1.133 133 D HN 0.229 nan 8.370 nan 0.000 0.506 134 V N 1.459 121.346 119.914 -0.046 0.000 2.588 134 V HA 0.391 4.764 4.120 0.421 0.000 0.304 134 V C 0.374 176.418 176.094 -0.083 0.000 1.042 134 V CA -0.860 61.331 62.300 -0.181 0.000 0.877 134 V CB 1.578 33.220 31.823 -0.301 0.000 0.996 134 V HN 0.222 nan 8.190 nan 0.000 0.425 135 T N 0.940 115.424 114.554 -0.116 0.000 2.868 135 T HA 0.198 4.800 4.350 0.421 0.000 0.292 135 T C 0.906 175.649 174.700 0.072 0.000 1.028 135 T CA 0.075 62.179 62.100 0.007 0.000 1.059 135 T CB 0.684 69.557 68.868 0.007 0.000 0.991 135 T HN 0.607 nan 8.240 nan 0.000 0.531 136 Y N 1.518 121.872 120.300 0.089 0.000 2.181 136 Y HA -0.101 4.705 4.550 0.428 0.000 0.288 136 Y C 2.266 178.264 175.900 0.164 0.000 1.146 136 Y CA 1.972 60.204 58.100 0.219 0.000 1.164 136 Y CB -0.254 38.319 38.460 0.187 0.000 0.982 136 Y HN 0.816 nan 8.280 nan 0.000 0.515 137 E N 0.454 120.781 120.200 0.211 0.000 2.028 137 E HA -0.223 4.379 4.350 0.421 0.000 0.191 137 E C 2.137 178.715 176.600 -0.037 0.000 0.988 137 E CA 1.731 58.206 56.400 0.125 0.000 0.799 137 E CB -0.404 29.379 29.700 0.138 0.000 0.755 137 E HN 0.794 nan 8.360 nan 0.000 0.447 138 E N 0.902 121.056 120.200 -0.077 0.000 2.110 138 E HA -0.197 4.405 4.350 0.421 0.000 0.193 138 E C 2.081 178.608 176.600 -0.122 0.000 0.988 138 E CA 1.229 57.573 56.400 -0.094 0.000 0.804 138 E CB -0.267 29.348 29.700 -0.141 0.000 0.745 138 E HN 0.203 nan 8.360 nan 0.000 0.458 139 A N 1.926 124.566 122.820 -0.299 0.000 1.902 139 A HA -0.175 4.398 4.320 0.421 0.000 0.217 139 A C 2.209 179.347 177.584 -0.744 0.000 1.181 139 A CA 1.663 53.433 52.037 -0.444 0.000 0.623 139 A CB -0.516 18.141 19.000 -0.572 0.000 0.818 139 A HN 0.215 nan 8.150 nan 0.000 0.443 140 K N -0.637 119.305 120.400 -0.763 0.000 2.097 140 K HA -0.167 4.405 4.320 0.421 0.000 0.206 140 K C 2.447 178.933 176.600 -0.191 0.000 1.049 140 K CA 1.532 57.527 56.287 -0.486 0.000 0.933 140 K CB -0.124 32.245 32.500 -0.218 0.000 0.717 140 K HN 0.475 nan 8.250 nan 0.000 0.442 141 Q N -0.153 119.581 119.800 -0.111 0.000 2.079 141 Q HA -0.161 4.432 4.340 0.421 0.000 0.200 141 Q C 1.839 177.830 176.000 -0.016 0.000 0.974 141 Q CA 1.650 57.434 55.803 -0.033 0.000 0.840 141 Q CB -0.574 28.166 28.738 0.002 0.000 0.898 141 Q HN 0.577 nan 8.270 nan 0.000 0.430 142 F N 0.822 120.684 119.950 -0.147 0.000 2.134 142 F HA -0.041 4.779 4.527 0.488 0.000 0.299 142 F C 2.272 177.984 175.800 -0.147 0.000 1.097 142 F CA 1.717 59.631 58.000 -0.144 0.000 1.264 142 F CB -0.750 38.148 39.000 -0.171 0.000 1.001 142 F HN 0.327 nan 8.300 nan 0.000 0.479 143 A N 0.721 123.493 122.820 -0.081 0.000 1.858 143 A HA -0.233 4.339 4.320 0.421 0.000 0.216 143 A C 2.155 179.662 177.584 -0.128 0.000 1.190 143 A CA 1.816 53.789 52.037 -0.108 0.000 0.617 143 A CB -1.160 17.807 19.000 -0.054 0.000 0.827 143 A HN 0.642 nan 8.150 nan 0.000 0.443 144 E N -0.162 119.984 120.200 -0.090 0.000 2.150 144 E HA -0.233 4.370 4.350 0.421 0.000 0.193 144 E C 1.835 178.374 176.600 -0.101 0.000 0.985 144 E CA 1.271 57.633 56.400 -0.063 0.000 0.814 144 E CB -0.423 29.265 29.700 -0.020 0.000 0.752 144 E HN 0.785 nan 8.360 nan 0.000 0.466 145 E N 1.013 121.125 120.200 -0.147 0.000 2.150 145 E HA -0.125 4.478 4.350 0.421 0.000 0.193 145 E C 1.283 177.748 176.600 -0.225 0.000 0.985 145 E CA 0.935 57.233 56.400 -0.170 0.000 0.814 145 E CB 0.105 29.697 29.700 -0.181 0.000 0.752 145 E HN 0.258 nan 8.360 nan 0.000 0.466 146 N N -0.329 118.183 118.700 -0.314 0.000 2.203 146 N HA 0.063 5.055 4.740 0.421 0.000 0.207 146 N C 0.184 175.583 175.510 -0.186 0.000 1.130 146 N CA 0.688 53.550 53.050 -0.314 0.000 0.861 146 N CB 1.336 39.498 38.487 -0.542 0.000 1.005 146 N HN 0.238 nan 8.380 nan 0.000 0.507 147 G N 1.670 110.390 108.800 -0.134 0.000 2.323 147 G HA2 -0.258 3.955 3.960 0.421 0.000 0.292 147 G HA3 -0.258 3.955 3.960 0.421 0.000 0.292 147 G C -0.196 174.666 174.900 -0.064 0.000 1.040 147 G CA 0.230 45.282 45.100 -0.081 0.000 0.942 147 G HN 0.247 nan 8.290 nan 0.000 0.506 148 L N -0.695 120.494 121.223 -0.056 0.000 2.331 148 L HA 0.621 5.214 4.340 0.421 0.000 0.275 148 L C 1.117 178.009 176.870 0.038 0.000 1.022 148 L CA -1.252 53.581 54.840 -0.012 0.000 0.812 148 L CB 1.417 43.481 42.059 0.007 0.000 1.257 148 L HN 0.021 nan 8.230 nan 0.000 0.435 149 L N 1.892 123.142 121.223 0.044 0.000 2.452 149 L HA 0.320 4.912 4.340 0.421 0.000 0.267 149 L C -0.720 176.256 176.870 0.178 0.000 1.188 149 L CA 0.151 55.037 54.840 0.077 0.000 0.821 149 L CB 0.522 42.595 42.059 0.023 0.000 1.102 149 L HN 0.381 nan 8.230 nan 0.000 0.470 150 F N 3.334 123.289 119.950 0.009 0.000 2.588 150 F HA 0.660 5.437 4.527 0.417 0.000 0.318 150 F C -1.561 174.262 175.800 0.038 0.000 1.155 150 F CA -0.743 57.269 58.000 0.020 0.000 0.967 150 F CB 1.104 40.102 39.000 -0.003 0.000 1.236 150 F HN 0.147 nan 8.300 nan 0.000 0.455 151 L N 4.974 125.839 121.223 -0.598 0.000 2.422 151 L HA 0.475 5.067 4.340 0.421 0.000 0.264 151 L C -0.745 175.712 176.870 -0.687 0.000 0.984 151 L CA -0.888 53.599 54.840 -0.590 0.000 0.819 151 L CB 2.602 44.522 42.059 -0.232 0.000 1.330 151 L HN 0.557 nan 8.230 nan 0.000 0.410 152 E N 1.420 121.332 120.200 -0.481 0.000 2.266 152 E HA 0.692 5.294 4.350 0.421 0.000 0.277 152 E C -0.715 175.808 176.600 -0.129 0.000 1.018 152 E CA -0.402 55.871 56.400 -0.213 0.000 0.840 152 E CB 2.247 31.936 29.700 -0.017 0.000 1.082 152 E HN 0.621 nan 8.360 nan 0.000 0.395 153 A N 1.822 124.580 122.820 -0.104 0.000 2.569 153 A HA 0.614 5.186 4.320 0.421 0.000 0.290 153 A C -1.115 176.447 177.584 -0.037 0.000 1.136 153 A CA -0.636 51.365 52.037 -0.060 0.000 0.710 153 A CB 2.262 21.227 19.000 -0.058 0.000 1.303 153 A HN 0.380 nan 8.150 nan 0.000 0.413 154 S N -0.205 115.491 115.700 -0.006 0.000 2.745 154 S HA 0.507 5.229 4.470 0.421 0.000 0.283 154 S C 0.819 175.438 174.600 0.032 0.000 1.170 154 S CA 0.213 58.416 58.200 0.006 0.000 1.119 154 S CB 0.773 63.977 63.200 0.007 0.000 1.035 154 S HN 1.836 nan 8.310 nan 0.000 0.483 155 A N 4.756 127.599 122.820 0.039 0.000 1.978 155 A HA -0.102 4.471 4.320 0.421 0.000 0.220 155 A C 1.981 179.602 177.584 0.060 0.000 1.170 155 A CA 1.906 53.985 52.037 0.069 0.000 0.636 155 A CB -0.401 18.641 19.000 0.071 0.000 0.810 155 A HN 0.801 nan 8.150 nan 0.000 0.448 156 K N -0.456 119.967 120.400 0.039 0.000 2.007 156 K HA -0.129 4.443 4.320 0.421 0.000 0.206 156 K C 2.131 178.750 176.600 0.031 0.000 1.047 156 K CA 2.006 58.312 56.287 0.032 0.000 0.937 156 K CB -0.323 32.190 32.500 0.020 0.000 0.718 156 K HN 0.554 nan 8.250 nan 0.000 0.438 157 T N -3.794 110.777 114.554 0.027 0.000 2.978 157 T HA 0.189 4.792 4.350 0.421 0.000 0.262 157 T C 1.497 176.214 174.700 0.030 0.000 1.063 157 T CA 0.839 62.952 62.100 0.023 0.000 1.140 157 T CB 0.193 69.070 68.868 0.016 0.000 0.886 157 T HN 0.458 nan 8.240 nan 0.000 0.470 158 G N 0.438 109.263 108.800 0.041 0.000 2.184 158 G HA2 0.018 4.230 3.960 0.421 0.000 0.206 158 G HA3 0.018 4.230 3.960 0.421 0.000 0.206 158 G C 0.050 174.982 174.900 0.053 0.000 0.995 158 G CA 0.448 45.581 45.100 0.055 0.000 0.651 158 G HN 1.086 nan 8.290 nan 0.000 0.511 159 E N 0.731 120.952 120.200 0.035 0.000 2.415 159 E HA 0.489 5.092 4.350 0.421 0.000 0.263 159 E C 1.142 177.759 176.600 0.027 0.000 0.995 159 E CA 0.368 56.783 56.400 0.025 0.000 0.915 159 E CB -0.203 29.503 29.700 0.010 0.000 0.951 159 E HN 0.991 nan 8.360 nan 0.000 0.449 160 N N 0.751 119.469 118.700 0.030 0.000 2.778 160 N HA -0.203 4.789 4.740 0.421 0.000 0.249 160 N C 1.149 176.695 175.510 0.061 0.000 1.069 160 N CA 1.160 54.225 53.050 0.026 0.000 0.831 160 N CB -1.779 36.698 38.487 -0.017 0.000 1.142 160 N HN 0.467 nan 8.380 nan 0.000 0.573 161 V N 0.356 120.339 119.914 0.114 0.000 2.407 161 V HA -0.123 4.250 4.120 0.421 0.000 0.245 161 V C 2.099 178.396 176.094 0.339 0.000 1.041 161 V CA 1.797 64.221 62.300 0.208 0.000 1.040 161 V CB -0.163 31.797 31.823 0.230 0.000 0.671 161 V HN 0.341 nan 8.190 nan 0.000 0.455 162 E N 0.273 120.660 120.200 0.312 0.000 2.051 162 E HA -0.246 4.357 4.350 0.421 0.000 0.192 162 E C 1.958 178.714 176.600 0.261 0.000 0.991 162 E CA 1.621 58.254 56.400 0.388 0.000 0.799 162 E CB -0.250 29.608 29.700 0.264 0.000 0.748 162 E HN 0.586 nan 8.360 nan 0.000 0.449 163 D N 0.840 121.331 120.400 0.151 0.000 2.133 163 D HA -0.184 4.709 4.640 0.421 0.000 0.195 163 D C 1.862 178.191 176.300 0.048 0.000 0.997 163 D CA 1.389 55.442 54.000 0.088 0.000 0.840 163 D CB -0.459 40.369 40.800 0.047 0.000 0.947 163 D HN 0.186 nan 8.370 nan 0.000 0.452 164 A N 0.354 123.179 122.820 0.009 0.000 1.869 164 A HA -0.236 4.336 4.320 0.421 0.000 0.218 164 A C 2.149 179.618 177.584 -0.191 0.000 1.203 164 A CA 1.572 53.530 52.037 -0.131 0.000 0.638 164 A CB -1.216 17.651 19.000 -0.221 0.000 0.831 164 A HN 0.226 nan 8.150 nan 0.000 0.450 165 F N -0.327 119.528 119.950 -0.159 0.000 2.206 165 F HA 0.004 4.786 4.527 0.426 0.000 0.298 165 F C 2.146 177.946 175.800 -0.000 0.000 1.090 165 F CA 1.053 58.921 58.000 -0.219 0.000 1.323 165 F CB -0.194 38.152 39.000 -1.089 0.000 1.028 165 F HN 0.090 nan 8.300 nan 0.000 0.492 166 L N -0.687 120.659 121.223 0.204 0.000 2.131 166 L HA -0.094 4.499 4.340 0.421 0.000 0.206 166 L C 2.374 179.331 176.870 0.144 0.000 1.087 166 L CA 0.827 55.781 54.840 0.190 0.000 0.767 166 L CB -0.568 41.594 42.059 0.171 0.000 0.917 166 L HN 0.040 nan 8.230 nan 0.000 0.441 167 E N 0.701 120.956 120.200 0.091 0.000 2.051 167 E HA -0.182 4.421 4.350 0.421 0.000 0.192 167 E C 2.295 178.930 176.600 0.058 0.000 0.991 167 E CA 1.402 57.839 56.400 0.061 0.000 0.799 167 E CB -0.234 29.481 29.700 0.025 0.000 0.748 167 E HN 0.402 nan 8.360 nan 0.000 0.449 168 A N 1.651 124.490 122.820 0.033 0.000 1.873 168 A HA -0.188 4.384 4.320 0.421 0.000 0.218 168 A C 2.467 180.122 177.584 0.119 0.000 1.193 168 A CA 2.653 54.686 52.037 -0.007 0.000 0.629 168 A CB -0.868 18.034 19.000 -0.164 0.000 0.826 168 A HN 0.286 nan 8.150 nan 0.000 0.447 169 A N -0.371 122.635 122.820 0.309 0.000 1.940 169 A HA -0.218 4.354 4.320 0.421 0.000 0.219 169 A C 2.117 179.927 177.584 0.377 0.000 1.176 169 A CA 2.019 54.345 52.037 0.482 0.000 0.631 169 A CB -0.471 18.793 19.000 0.441 0.000 0.814 169 A HN 0.602 nan 8.150 nan 0.000 0.446 170 K N -0.635 119.903 120.400 0.229 0.000 2.025 170 K HA -0.116 4.456 4.320 0.421 0.000 0.207 170 K C 2.304 179.003 176.600 0.166 0.000 1.049 170 K CA 1.422 57.827 56.287 0.196 0.000 0.933 170 K CB -0.169 32.408 32.500 0.128 0.000 0.714 170 K HN 0.301 nan 8.250 nan 0.000 0.438 171 K N 1.220 121.677 120.400 0.096 0.000 2.147 171 K HA -0.048 4.524 4.320 0.421 0.000 0.205 171 K C 1.934 178.529 176.600 -0.009 0.000 1.049 171 K CA 0.841 57.148 56.287 0.033 0.000 0.936 171 K CB -0.469 32.031 32.500 -0.001 0.000 0.722 171 K HN 0.215 nan 8.250 nan 0.000 0.446 172 I N -0.871 119.691 120.570 -0.013 0.000 2.233 172 I HA -0.129 4.294 4.170 0.421 0.000 0.243 172 I C 2.308 178.358 176.117 -0.111 0.000 1.093 172 I CA 1.668 62.859 61.300 -0.182 0.000 1.380 172 I CB -0.440 37.273 38.000 -0.479 0.000 1.067 172 I HN 0.283 nan 8.210 nan 0.000 0.413 173 Y N 1.957 122.275 120.300 0.030 0.000 2.256 173 Y HA -0.290 4.511 4.550 0.420 0.000 0.288 173 Y C 2.495 178.383 175.900 -0.019 0.000 1.155 173 Y CA 1.584 59.721 58.100 0.061 0.000 1.203 173 Y CB -0.436 38.090 38.460 0.110 0.000 0.980 173 Y HN 0.213 nan 8.280 nan 0.000 0.530 174 Q N 0.456 120.210 119.800 -0.077 0.000 2.443 174 Q HA -0.142 4.450 4.340 0.421 0.000 0.213 174 Q C 0.035 175.926 176.000 -0.182 0.000 0.982 174 Q CA 0.563 56.285 55.803 -0.135 0.000 0.894 174 Q CB -0.187 28.532 28.738 -0.032 0.000 0.947 174 Q HN 0.511 nan 8.270 nan 0.000 0.480 175 N N 0.000 118.582 118.700 -0.197 0.000 1.763 175 N HA 0.000 4.992 4.740 0.421 0.000 0.220 175 N CA 0.000 52.952 53.050 -0.164 0.000 0.885 175 N CB 0.000 38.405 38.487 -0.137 0.000 1.341 175 N HN 0.000 nan 8.380 nan 0.000 0.667