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 3hf9_1_W DATA FIRST_RESID 27 DATA SEQUENCE AKSVVALAYA GGVLFVAENP SRSLQKISEL YDRVGFAAAG KFNEFDNLRR DATA SEQUENCE GGIQFADTRG YAYDRRDVTG RQLANVYAQT LGTIFTEQAK PYEVELCVAE DATA SEQUENCE VAHYGETKRP ELYRITYDGS IADEPHFVVM GGTTEPIANA LKESYAENAS DATA SEQUENCE LTDALRIAVA ALRAXXXXXX XXXXXXXXVA SLEVAVLDAN RPRRAFRRIT DATA SEQUENCE GSALQAL 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 27 A HA 0.000 nan 4.320 nan 0.000 0.244 27 A C 0.000 177.605 177.584 0.034 0.000 1.274 27 A CA 0.000 52.066 52.037 0.048 0.000 0.836 27 A CB 0.000 19.041 19.000 0.069 0.000 0.831 28 K N 1.049 121.472 120.400 0.039 0.000 2.355 28 K HA 0.416 4.736 4.320 0.000 0.000 0.270 28 K C 0.205 176.812 176.600 0.012 0.000 1.003 28 K CA 0.088 56.391 56.287 0.026 0.000 0.957 28 K CB 0.504 33.024 32.500 0.035 0.000 0.939 28 K HN 0.624 nan 8.250 nan 0.000 0.482 29 S N 0.576 116.281 115.700 0.008 0.000 2.610 29 S HA 0.441 4.912 4.470 0.000 0.000 0.273 29 S C -0.046 174.554 174.600 -0.001 0.000 1.274 29 S CA -0.867 57.334 58.200 0.001 0.000 1.023 29 S CB 1.160 64.362 63.200 0.004 0.000 0.962 29 S HN 0.309 nan 8.310 nan 0.000 0.523 30 V N 1.918 121.829 119.914 -0.005 0.000 2.841 30 V HA 0.609 4.729 4.120 0.000 0.000 0.310 30 V C -0.830 175.278 176.094 0.023 0.000 1.090 30 V CA -0.650 61.654 62.300 0.007 0.000 0.930 30 V CB 2.119 33.928 31.823 -0.024 0.000 1.014 30 V HN 0.647 nan 8.190 nan 0.000 0.425 31 V N 2.195 122.136 119.914 0.045 0.000 2.709 31 V HA 0.915 5.035 4.120 0.000 0.000 0.308 31 V C -0.238 175.880 176.094 0.039 0.000 1.062 31 V CA -0.416 61.904 62.300 0.033 0.000 0.901 31 V CB 2.067 33.888 31.823 -0.004 0.000 1.003 31 V HN 1.108 nan 8.190 nan 0.000 0.425 32 A N 5.511 128.328 122.820 -0.005 0.000 2.359 32 A HA 0.978 5.298 4.320 0.000 0.000 0.303 32 A C -1.114 176.399 177.584 -0.119 0.000 1.066 32 A CA -0.480 51.469 52.037 -0.147 0.000 0.730 32 A CB 1.368 20.273 19.000 -0.158 0.000 1.211 32 A HN 1.295 nan 8.150 nan 0.000 0.439 33 L N 0.291 121.430 121.223 -0.140 0.000 2.445 33 L HA 0.987 5.327 4.340 0.000 0.000 0.262 33 L C -0.077 176.812 176.870 0.031 0.000 0.974 33 L CA -0.900 53.898 54.840 -0.070 0.000 0.822 33 L CB 1.927 43.898 42.059 -0.146 0.000 1.339 33 L HN 0.829 nan 8.230 nan 0.000 0.409 34 A N 2.163 125.043 122.820 0.100 0.000 2.425 34 A HA 0.623 4.943 4.320 0.000 0.000 0.249 34 A C -0.793 176.981 177.584 0.318 0.000 1.084 34 A CA 0.100 52.228 52.037 0.152 0.000 0.781 34 A CB -0.056 19.020 19.000 0.127 0.000 1.019 34 A HN 1.026 nan 8.150 nan 0.000 0.490 35 Y N -1.640 118.712 120.300 0.087 0.000 2.669 35 Y HA 0.651 5.201 4.550 0.000 0.000 0.335 35 Y C 0.910 176.836 175.900 0.043 0.000 1.116 35 Y CA -0.488 57.659 58.100 0.078 0.000 1.081 35 Y CB 0.982 39.475 38.460 0.055 0.000 1.297 35 Y HN 0.649 nan 8.280 nan 0.000 0.484 36 A N 0.921 123.823 122.820 0.138 0.000 1.940 36 A HA 0.007 4.327 4.320 0.000 0.000 0.219 36 A C 1.886 179.381 177.584 -0.147 0.000 1.176 36 A CA 1.996 54.039 52.037 0.010 0.000 0.631 36 A CB -1.599 17.451 19.000 0.084 0.000 0.814 36 A HN 1.235 nan 8.150 nan 0.000 0.446 37 G N -2.272 106.375 108.800 -0.254 0.000 2.985 37 G HA2 0.449 4.409 3.960 0.000 0.000 0.209 37 G HA3 0.449 4.409 3.960 0.000 0.000 0.209 37 G C 0.707 175.186 174.900 -0.702 0.000 1.165 37 G CA 0.818 45.739 45.100 -0.298 0.000 0.776 37 G HN 1.462 nan 8.290 nan 0.000 0.541 38 G N -1.434 106.614 108.800 -1.254 0.000 2.347 38 G HA2 0.216 4.176 3.960 0.000 0.000 0.224 38 G HA3 0.216 4.176 3.960 0.000 0.000 0.224 38 G C -1.560 172.894 174.900 -0.743 0.000 1.318 38 G CA -0.133 44.514 45.100 -0.755 0.000 1.016 38 G HN 0.521 nan 8.290 nan 0.000 0.469 39 V N 0.905 120.668 119.914 -0.252 0.000 2.435 39 V HA 0.688 4.808 4.120 0.000 0.000 0.290 39 V C -0.305 175.812 176.094 0.038 0.000 1.030 39 V CA -0.571 61.668 62.300 -0.102 0.000 0.881 39 V CB 1.339 33.041 31.823 -0.202 0.000 0.983 39 V HN 0.917 nan 8.190 nan 0.000 0.445 40 L N 5.705 126.962 121.223 0.056 0.000 2.307 40 L HA 0.677 5.017 4.340 0.000 0.000 0.284 40 L C -1.137 175.583 176.870 -0.251 0.000 1.023 40 L CA 0.200 55.036 54.840 -0.007 0.000 0.810 40 L CB 1.061 43.108 42.059 -0.020 0.000 1.231 40 L HN 0.436 nan 8.230 nan 0.000 0.423 41 F N 4.810 124.802 119.950 0.070 0.000 2.444 41 F HA 0.669 5.197 4.527 0.000 0.000 0.342 41 F C -0.253 175.562 175.800 0.025 0.000 1.121 41 F CA -0.650 57.383 58.000 0.055 0.000 0.997 41 F CB 1.946 41.001 39.000 0.091 0.000 1.130 41 F HN 0.140 nan 8.300 nan 0.000 0.454 42 V N 2.942 122.960 119.914 0.173 0.000 2.569 42 V HA 0.842 4.962 4.120 0.000 0.000 0.301 42 V C -0.620 175.524 176.094 0.083 0.000 1.044 42 V CA -0.829 61.530 62.300 0.099 0.000 0.874 42 V CB 1.458 33.303 31.823 0.036 0.000 1.002 42 V HN 0.895 nan 8.190 nan 0.000 0.424 43 A N 3.675 126.540 122.820 0.075 0.000 2.435 43 A HA 0.837 5.158 4.320 0.000 0.000 0.304 43 A C -0.348 177.260 177.584 0.040 0.000 1.064 43 A CA -0.763 51.304 52.037 0.051 0.000 0.727 43 A CB 1.322 20.351 19.000 0.049 0.000 1.284 43 A HN 0.981 nan 8.150 nan 0.000 0.415 44 E N 1.503 121.720 120.200 0.028 0.000 2.290 44 E HA 0.415 4.765 4.350 0.000 0.000 0.277 44 E C -0.710 175.909 176.600 0.033 0.000 1.035 44 E CA -0.480 55.935 56.400 0.025 0.000 0.873 44 E CB 0.706 30.416 29.700 0.017 0.000 1.029 44 E HN 0.387 nan 8.360 nan 0.000 0.419 45 N N 4.390 123.109 118.700 0.033 0.000 2.599 45 N HA 0.199 4.939 4.740 0.000 0.000 0.283 45 N C -2.471 173.053 175.510 0.024 0.000 1.160 45 N CA -1.947 51.125 53.050 0.037 0.000 0.869 45 N CB 1.797 40.318 38.487 0.056 0.000 1.448 45 N HN 0.212 nan 8.380 nan 0.000 0.535 46 P HA -0.042 nan 4.420 nan 0.000 0.214 46 P C 0.319 177.618 177.300 -0.002 0.000 1.162 46 P CA 0.684 63.787 63.100 0.005 0.000 0.874 46 P CB 0.138 31.838 31.700 0.000 0.000 0.784 47 S N -0.041 115.651 115.700 -0.013 0.000 2.558 47 S HA -0.045 4.425 4.470 0.000 0.000 0.291 47 S C 1.293 175.886 174.600 -0.012 0.000 1.306 47 S CA -0.216 57.967 58.200 -0.029 0.000 1.056 47 S CB 0.146 63.304 63.200 -0.070 0.000 0.836 47 S HN 0.160 nan 8.310 nan 0.000 0.504 48 R N 1.612 122.105 120.500 -0.013 0.000 2.362 48 R HA 0.214 4.555 4.340 0.000 0.000 0.227 48 R C 1.104 177.407 176.300 0.005 0.000 0.905 48 R CA 0.635 56.737 56.100 0.003 0.000 1.067 48 R CB -0.082 30.220 30.300 0.004 0.000 1.078 48 R HN 0.566 nan 8.270 nan 0.000 0.516 49 S N -0.033 115.657 115.700 -0.017 0.000 2.589 49 S HA 0.311 4.781 4.470 0.000 0.000 0.235 49 S C 0.422 175.003 174.600 -0.031 0.000 1.051 49 S CA -0.622 57.569 58.200 -0.014 0.000 0.978 49 S CB 0.288 63.474 63.200 -0.025 0.000 0.929 49 S HN 0.089 nan 8.310 nan 0.000 0.523 50 L N 2.480 123.648 121.223 -0.092 0.000 2.282 50 L HA 0.538 4.878 4.340 0.000 0.000 0.288 50 L C -0.461 176.425 176.870 0.026 0.000 1.033 50 L CA -0.381 54.337 54.840 -0.203 0.000 0.807 50 L CB 1.484 43.197 42.059 -0.577 0.000 1.209 50 L HN 0.180 nan 8.230 nan 0.000 0.423 51 Q N 2.724 122.686 119.800 0.271 0.000 2.353 51 Q HA 0.369 4.709 4.340 0.000 0.000 0.268 51 Q C -0.414 175.903 176.000 0.530 0.000 1.045 51 Q CA -0.732 55.270 55.803 0.331 0.000 0.811 51 Q CB 2.935 31.824 28.738 0.251 0.000 1.305 51 Q HN 0.495 nan 8.270 nan 0.000 0.447 52 K N 0.916 121.534 120.400 0.363 0.000 2.360 52 K HA 0.327 4.647 4.320 0.000 0.000 0.196 52 K C 0.136 176.814 176.600 0.130 0.000 1.049 52 K CA 0.387 56.826 56.287 0.253 0.000 1.049 52 K CB 0.829 33.363 32.500 0.057 0.000 0.881 52 K HN 0.473 nan 8.250 nan 0.000 0.542 53 I N 0.111 120.784 120.570 0.171 0.000 2.569 53 I HA 0.266 4.436 4.170 0.000 0.000 0.296 53 I C -0.523 175.698 176.117 0.173 0.000 1.028 53 I CA -0.811 60.544 61.300 0.091 0.000 1.082 53 I CB 2.122 40.155 38.000 0.056 0.000 1.264 53 I HN -0.161 nan 8.210 nan 0.000 0.429 54 S N 3.523 119.257 115.700 0.056 0.000 2.596 54 S HA 0.291 4.761 4.470 0.000 0.000 0.270 54 S C -1.180 172.941 174.600 -0.799 0.000 1.155 54 S CA -0.686 57.353 58.200 -0.269 0.000 0.827 54 S CB 1.918 65.047 63.200 -0.118 0.000 1.130 54 S HN 0.703 nan 8.310 nan 0.000 0.467 55 E N 1.619 121.055 120.200 -1.274 0.000 2.373 55 E HA 0.358 4.708 4.350 0.000 0.000 0.263 55 E C 0.072 176.486 176.600 -0.309 0.000 1.073 55 E CA -0.237 55.634 56.400 -0.881 0.000 0.894 55 E CB 0.571 29.862 29.700 -0.683 0.000 1.008 55 E HN 0.634 nan 8.360 nan 0.000 0.420 56 L N 2.507 123.681 121.223 -0.082 0.000 2.614 56 L HA 0.270 4.610 4.340 0.000 0.000 0.185 56 L C -0.010 176.969 176.870 0.182 0.000 1.098 56 L CA -0.105 54.765 54.840 0.050 0.000 0.852 56 L CB 0.395 42.542 42.059 0.147 0.000 1.213 56 L HN 0.588 nan 8.230 nan 0.000 0.491 57 Y N -0.427 119.892 120.300 0.031 0.000 2.818 57 Y HA 0.178 4.728 4.550 0.000 0.000 0.322 57 Y C 0.610 176.548 175.900 0.064 0.000 1.323 57 Y CA -0.982 57.147 58.100 0.048 0.000 1.090 57 Y CB 0.780 39.282 38.460 0.069 0.000 1.328 57 Y HN -0.031 nan 8.280 nan 0.000 0.482 58 D N 0.277 120.601 120.400 -0.126 0.000 2.269 58 D HA -0.209 4.431 4.640 0.000 0.000 0.191 58 D C 1.274 177.617 176.300 0.072 0.000 1.007 58 D CA 1.933 55.912 54.000 -0.035 0.000 0.855 58 D CB 0.095 40.901 40.800 0.012 0.000 0.979 58 D HN 0.339 nan 8.370 nan 0.000 0.452 59 R N -0.151 120.400 120.500 0.086 0.000 2.362 59 R HA 0.214 4.554 4.340 0.000 0.000 0.227 59 R C 0.197 176.574 176.300 0.129 0.000 0.905 59 R CA -0.122 56.000 56.100 0.036 0.000 1.067 59 R CB 0.200 30.383 30.300 -0.194 0.000 1.078 59 R HN 0.216 nan 8.270 nan 0.000 0.516 60 V N -0.902 119.130 119.914 0.196 0.000 2.540 60 V HA 0.900 5.020 4.120 0.000 0.000 0.302 60 V C -0.254 176.000 176.094 0.267 0.000 1.035 60 V CA -0.641 61.803 62.300 0.239 0.000 0.873 60 V CB 1.767 33.724 31.823 0.224 0.000 0.992 60 V HN 0.205 nan 8.190 nan 0.000 0.428 61 G N 4.348 113.359 108.800 0.351 0.000 2.667 61 G HA2 0.798 4.758 3.960 0.000 0.000 0.310 61 G HA3 0.798 4.758 3.960 0.000 0.000 0.310 61 G C -1.605 173.466 174.900 0.285 0.000 1.259 61 G CA -0.746 44.538 45.100 0.306 0.000 1.019 61 G HN 1.293 nan 8.290 nan 0.000 0.496 62 F N -0.070 119.780 119.950 -0.167 0.000 2.588 62 F HA 0.736 5.264 4.527 0.000 0.000 0.314 62 F C -0.663 174.950 175.800 -0.312 0.000 1.134 62 F CA -0.990 56.932 58.000 -0.129 0.000 0.961 62 F CB 1.729 40.700 39.000 -0.048 0.000 1.239 62 F HN 0.824 nan 8.300 nan 0.000 0.448 63 A N 4.029 126.381 122.820 -0.781 0.000 2.486 63 A HA 1.003 5.323 4.320 0.000 0.000 0.300 63 A C -1.723 175.338 177.584 -0.873 0.000 1.048 63 A CA -0.134 51.514 52.037 -0.648 0.000 0.696 63 A CB 1.368 20.239 19.000 -0.215 0.000 1.278 63 A HN 1.796 nan 8.150 nan 0.000 0.405 64 A N 0.398 122.744 122.820 -0.791 0.000 2.527 64 A HA 1.012 5.332 4.320 0.000 0.000 0.293 64 A C -0.368 176.766 177.584 -0.750 0.000 1.117 64 A CA -0.071 51.484 52.037 -0.803 0.000 0.723 64 A CB 1.514 19.974 19.000 -0.899 0.000 1.313 64 A HN 2.555 nan 8.150 nan 0.000 0.411 65 A N -0.483 122.020 122.820 -0.529 0.000 2.454 65 A HA 1.014 5.334 4.320 0.000 0.000 0.302 65 A C 0.298 177.792 177.584 -0.151 0.000 1.079 65 A CA 0.212 52.046 52.037 -0.338 0.000 0.731 65 A CB 1.267 20.176 19.000 -0.152 0.000 1.299 65 A HN 2.862 nan 8.150 nan 0.000 0.413 66 G N 0.431 109.256 108.800 0.043 0.000 2.255 66 G HA2 0.106 4.066 3.960 0.000 0.000 0.216 66 G HA3 0.106 4.066 3.960 0.000 0.000 0.216 66 G C -0.606 174.507 174.900 0.355 0.000 1.307 66 G CA -0.282 44.930 45.100 0.185 0.000 1.162 66 G HN 0.825 nan 8.290 nan 0.000 0.494 67 K N 0.480 121.051 120.400 0.284 0.000 2.312 67 K HA 0.456 4.776 4.320 0.000 0.000 0.287 67 K C 1.102 177.767 176.600 0.109 0.000 1.062 67 K CA -0.423 55.969 56.287 0.176 0.000 0.934 67 K CB 0.434 32.952 32.500 0.030 0.000 1.027 67 K HN 0.392 nan 8.250 nan 0.000 0.478 68 F N 5.569 125.427 119.950 -0.154 0.000 2.026 68 F HA -0.331 4.196 4.527 0.000 0.000 0.296 68 F C 2.102 177.490 175.800 -0.687 0.000 1.133 68 F CA 2.383 59.959 58.000 -0.707 0.000 1.188 68 F CB -0.285 38.498 39.000 -0.361 0.000 0.968 68 F HN 0.771 nan 8.300 nan 0.000 0.476 69 N N 0.513 119.036 118.700 -0.295 0.000 2.182 69 N HA -0.273 4.467 4.740 0.000 0.000 0.192 69 N C 1.420 176.673 175.510 -0.427 0.000 1.007 69 N CA 2.201 55.048 53.050 -0.338 0.000 0.873 69 N CB -0.923 37.490 38.487 -0.123 0.000 0.998 69 N HN 0.592 nan 8.380 nan 0.000 0.436 70 E N 0.049 119.984 120.200 -0.442 0.000 2.042 70 E HA -0.055 4.295 4.350 0.000 0.000 0.189 70 E C 1.902 178.399 176.600 -0.172 0.000 0.974 70 E CA 1.058 57.168 56.400 -0.483 0.000 0.806 70 E CB -0.321 28.923 29.700 -0.760 0.000 0.769 70 E HN 0.563 nan 8.360 nan 0.000 0.451 71 F N 1.493 121.374 119.950 -0.116 0.000 2.325 71 F HA 0.020 4.547 4.527 0.000 0.000 0.299 71 F C 1.618 177.383 175.800 -0.058 0.000 1.090 71 F CA 1.086 59.092 58.000 0.010 0.000 1.392 71 F CB -0.561 38.469 39.000 0.050 0.000 1.053 71 F HN -0.108 nan 8.300 nan 0.000 0.521 72 D N 0.847 120.787 120.400 -0.766 0.000 2.084 72 D HA -0.246 4.394 4.640 0.000 0.000 0.194 72 D C 2.060 178.187 176.300 -0.287 0.000 0.990 72 D CA 1.816 55.431 54.000 -0.642 0.000 0.826 72 D CB -0.390 39.668 40.800 -1.237 0.000 0.971 72 D HN 0.256 nan 8.370 nan 0.000 0.453 73 N N -0.428 118.125 118.700 -0.246 0.000 2.089 73 N HA -0.210 4.530 4.740 0.000 0.000 0.198 73 N C 1.808 177.343 175.510 0.042 0.000 1.017 73 N CA 1.549 54.563 53.050 -0.060 0.000 0.880 73 N CB -0.353 38.146 38.487 0.021 0.000 1.042 73 N HN 0.286 nan 8.380 nan 0.000 0.446 74 L N -0.298 121.005 121.223 0.133 0.000 2.093 74 L HA -0.089 4.252 4.340 0.000 0.000 0.208 74 L C 2.669 179.640 176.870 0.168 0.000 1.085 74 L CA 0.943 55.929 54.840 0.243 0.000 0.755 74 L CB -0.460 41.788 42.059 0.315 0.000 0.904 74 L HN 0.286 nan 8.230 nan 0.000 0.435 75 R N 0.523 120.958 120.500 -0.108 0.000 2.091 75 R HA -0.183 4.157 4.340 0.000 0.000 0.238 75 R C 2.472 178.634 176.300 -0.230 0.000 1.136 75 R CA 1.552 57.336 56.100 -0.527 0.000 0.959 75 R CB -0.059 29.834 30.300 -0.677 0.000 0.856 75 R HN 0.313 nan 8.270 nan 0.000 0.437 76 R N -0.783 119.642 120.500 -0.125 0.000 2.066 76 R HA -0.061 4.280 4.340 0.000 0.000 0.232 76 R C 2.439 178.727 176.300 -0.020 0.000 1.131 76 R CA 1.295 57.353 56.100 -0.071 0.000 0.955 76 R CB -0.621 29.645 30.300 -0.057 0.000 0.851 76 R HN 0.380 nan 8.270 nan 0.000 0.432 77 G N 0.489 109.297 108.800 0.014 0.000 2.442 77 G HA2 -0.253 3.707 3.960 0.000 0.000 0.219 77 G HA3 -0.253 3.707 3.960 0.000 0.000 0.219 77 G C 1.491 176.397 174.900 0.011 0.000 1.141 77 G CA 0.986 46.103 45.100 0.028 0.000 0.763 77 G HN 0.467 nan 8.290 nan 0.000 0.554 78 G N 0.970 109.769 108.800 -0.002 0.000 2.404 78 G HA2 -0.140 3.820 3.960 0.000 0.000 0.215 78 G HA3 -0.140 3.820 3.960 0.000 0.000 0.215 78 G C 1.774 176.698 174.900 0.040 0.000 1.174 78 G CA 0.784 45.839 45.100 -0.075 0.000 0.780 78 G HN 0.434 nan 8.290 nan 0.000 0.537 79 I N -0.013 120.568 120.570 0.019 0.000 2.163 79 I HA -0.216 3.954 4.170 0.000 0.000 0.243 79 I C 3.057 179.212 176.117 0.064 0.000 1.085 79 I CA 1.070 62.395 61.300 0.043 0.000 1.347 79 I CB -0.269 37.724 38.000 -0.012 0.000 1.044 79 I HN 0.133 nan 8.210 nan 0.000 0.408 80 Q N 0.285 120.111 119.800 0.044 0.000 2.062 80 Q HA -0.280 4.061 4.340 0.000 0.000 0.209 80 Q C 2.206 178.242 176.000 0.060 0.000 0.996 80 Q CA 2.277 58.105 55.803 0.043 0.000 0.859 80 Q CB -0.649 28.112 28.738 0.039 0.000 0.920 80 Q HN 0.512 nan 8.270 nan 0.000 0.415 81 F N 0.605 120.515 119.950 -0.067 0.000 2.075 81 F HA -0.203 4.324 4.527 0.000 0.000 0.297 81 F C 2.184 177.931 175.800 -0.088 0.000 1.113 81 F CA 1.702 59.651 58.000 -0.085 0.000 1.218 81 F CB -0.473 38.442 39.000 -0.143 0.000 0.984 81 F HN 0.078 nan 8.300 nan 0.000 0.472 82 A N 0.262 123.114 122.820 0.052 0.000 1.873 82 A HA -0.261 4.059 4.320 0.000 0.000 0.218 82 A C 2.083 179.526 177.584 -0.236 0.000 1.193 82 A CA 2.193 54.130 52.037 -0.167 0.000 0.629 82 A CB -1.304 17.689 19.000 -0.012 0.000 0.826 82 A HN 0.503 nan 8.150 nan 0.000 0.447 83 D N -0.921 119.518 120.400 0.064 0.000 2.123 83 D HA -0.107 4.533 4.640 0.000 0.000 0.196 83 D C 2.056 178.390 176.300 0.057 0.000 0.992 83 D CA 1.848 55.966 54.000 0.197 0.000 0.833 83 D CB -0.514 40.369 40.800 0.139 0.000 0.954 83 D HN 0.417 nan 8.370 nan 0.000 0.455 84 T N 1.018 115.533 114.554 -0.064 0.000 2.708 84 T HA -0.129 4.221 4.350 0.000 0.000 0.266 84 T C 1.941 176.587 174.700 -0.090 0.000 1.037 84 T CA 0.849 62.902 62.100 -0.079 0.000 1.146 84 T CB 0.138 68.918 68.868 -0.146 0.000 0.865 84 T HN 0.045 nan 8.240 nan 0.000 0.435 85 R N 0.688 121.019 120.500 -0.282 0.000 2.073 85 R HA 0.023 4.363 4.340 0.000 0.000 0.234 85 R C 2.821 179.118 176.300 -0.005 0.000 1.134 85 R CA 1.486 57.470 56.100 -0.194 0.000 0.952 85 R CB -1.392 28.616 30.300 -0.486 0.000 0.850 85 R HN 0.496 nan 8.270 nan 0.000 0.433 86 G N -0.313 108.437 108.800 -0.083 0.000 2.442 86 G HA2 -0.315 3.645 3.960 0.000 0.000 0.219 86 G HA3 -0.315 3.645 3.960 0.000 0.000 0.219 86 G C 1.419 176.422 174.900 0.171 0.000 1.141 86 G CA 0.634 45.786 45.100 0.086 0.000 0.763 86 G HN 0.340 nan 8.290 nan 0.000 0.554 87 Y N 1.610 121.927 120.300 0.028 0.000 2.263 87 Y HA 0.233 4.783 4.550 0.000 0.000 0.292 87 Y C 2.803 178.661 175.900 -0.069 0.000 1.130 87 Y CA 0.931 59.028 58.100 -0.005 0.000 1.179 87 Y CB -0.160 38.288 38.460 -0.019 0.000 0.998 87 Y HN 0.220 nan 8.280 nan 0.000 0.532 88 A N -1.857 120.920 122.820 -0.071 0.000 2.167 88 A HA 0.068 4.388 4.320 0.000 0.000 0.214 88 A C 0.598 177.793 177.584 -0.648 0.000 1.151 88 A CA 0.917 52.740 52.037 -0.357 0.000 0.735 88 A CB -0.453 18.341 19.000 -0.344 0.000 0.802 88 A HN 0.548 nan 8.150 nan 0.000 0.467 89 Y N -0.400 119.836 120.300 -0.107 0.000 2.473 89 Y HA 0.365 4.915 4.550 0.000 0.000 0.094 89 Y C -0.280 175.576 175.900 -0.073 0.000 0.933 89 Y CA -0.267 57.779 58.100 -0.089 0.000 1.798 89 Y CB 0.060 38.473 38.460 -0.080 0.000 1.118 89 Y HN 0.290 nan 8.280 nan 0.000 0.223 90 D N -1.228 119.269 120.400 0.161 0.000 2.493 90 D HA 0.380 5.020 4.640 0.000 0.000 0.239 90 D C 0.068 176.438 176.300 0.117 0.000 1.049 90 D CA -0.819 53.234 54.000 0.088 0.000 1.008 90 D CB 1.216 42.051 40.800 0.060 0.000 1.398 90 D HN 0.074 nan 8.370 nan 0.000 0.513 91 R N -0.570 120.021 120.500 0.152 0.000 2.237 91 R HA 0.052 4.392 4.340 0.000 0.000 0.219 91 R C 1.244 177.704 176.300 0.266 0.000 1.080 91 R CA 0.644 56.917 56.100 0.288 0.000 0.995 91 R CB -0.002 30.479 30.300 0.302 0.000 0.875 91 R HN 0.343 nan 8.270 nan 0.000 0.462 92 R N 0.104 120.686 120.500 0.137 0.000 2.320 92 R HA -0.040 4.301 4.340 0.000 0.000 0.211 92 R C 0.904 177.241 176.300 0.062 0.000 0.931 92 R CA 0.511 56.667 56.100 0.094 0.000 1.071 92 R CB 0.084 30.340 30.300 -0.073 0.000 1.025 92 R HN 0.202 nan 8.270 nan 0.000 0.495 93 D N -0.086 120.328 120.400 0.023 0.000 2.289 93 D HA -0.054 4.586 4.640 0.000 0.000 0.207 93 D C -0.020 176.238 176.300 -0.070 0.000 0.966 93 D CA 0.344 54.313 54.000 -0.052 0.000 0.868 93 D CB 0.481 41.216 40.800 -0.109 0.000 0.943 93 D HN -0.169 nan 8.370 nan 0.000 0.514 94 V N 1.616 121.479 119.914 -0.084 0.000 2.455 94 V HA 0.343 4.463 4.120 0.000 0.000 0.273 94 V C 0.439 176.547 176.094 0.024 0.000 1.045 94 V CA 0.208 62.423 62.300 -0.142 0.000 0.976 94 V CB 0.624 32.136 31.823 -0.517 0.000 0.993 94 V HN 0.352 nan 8.190 nan 0.000 0.475 95 T N 1.198 115.764 114.554 0.021 0.000 2.903 95 T HA 0.565 4.915 4.350 0.000 0.000 0.299 95 T C 1.120 175.834 174.700 0.024 0.000 1.093 95 T CA -0.029 62.105 62.100 0.056 0.000 1.002 95 T CB 1.827 70.720 68.868 0.042 0.000 1.127 95 T HN 0.577 nan 8.240 nan 0.000 0.488 96 G N 1.016 109.851 108.800 0.059 0.000 2.459 96 G HA2 -0.219 3.742 3.960 0.000 0.000 0.217 96 G HA3 -0.219 3.742 3.960 0.000 0.000 0.217 96 G C 1.511 176.234 174.900 -0.296 0.000 1.183 96 G CA 0.611 45.722 45.100 0.018 0.000 0.776 96 G HN 0.763 nan 8.290 nan 0.000 0.552 97 R N 0.491 120.813 120.500 -0.297 0.000 2.133 97 R HA -0.202 4.138 4.340 0.000 0.000 0.245 97 R C 2.571 178.676 176.300 -0.325 0.000 1.137 97 R CA 2.463 58.301 56.100 -0.436 0.000 0.947 97 R CB -0.871 29.369 30.300 -0.101 0.000 0.865 97 R HN 0.607 nan 8.270 nan 0.000 0.437 98 Q N -0.031 119.666 119.800 -0.171 0.000 2.020 98 Q HA -0.126 4.214 4.340 0.000 0.000 0.202 98 Q C 2.484 178.370 176.000 -0.191 0.000 0.982 98 Q CA 1.637 57.364 55.803 -0.128 0.000 0.838 98 Q CB -0.121 28.596 28.738 -0.034 0.000 0.899 98 Q HN 0.387 nan 8.270 nan 0.000 0.423 99 L N 0.256 121.383 121.223 -0.161 0.000 2.012 99 L HA -0.228 4.112 4.340 0.000 0.000 0.210 99 L C 2.590 179.323 176.870 -0.227 0.000 1.073 99 L CA 1.153 55.854 54.840 -0.232 0.000 0.748 99 L CB -0.628 41.394 42.059 -0.061 0.000 0.891 99 L HN 0.340 nan 8.230 nan 0.000 0.431 100 A N 0.129 122.857 122.820 -0.154 0.000 1.892 100 A HA -0.306 4.014 4.320 0.000 0.000 0.218 100 A C 2.103 179.623 177.584 -0.106 0.000 1.188 100 A CA 2.244 54.234 52.037 -0.079 0.000 0.631 100 A CB -0.842 17.958 19.000 -0.333 0.000 0.822 100 A HN 0.496 nan 8.150 nan 0.000 0.447 101 N N 0.286 118.868 118.700 -0.197 0.000 2.060 101 N HA -0.157 4.583 4.740 0.000 0.000 0.195 101 N C 1.611 177.005 175.510 -0.194 0.000 1.028 101 N CA 1.996 54.947 53.050 -0.166 0.000 0.861 101 N CB -0.531 37.856 38.487 -0.166 0.000 1.029 101 N HN 0.220 nan 8.380 nan 0.000 0.428 102 V N 0.134 119.850 119.914 -0.329 0.000 2.358 102 V HA -0.210 3.911 4.120 0.000 0.000 0.246 102 V C 1.865 177.765 176.094 -0.323 0.000 1.047 102 V CA 1.420 63.438 62.300 -0.469 0.000 1.035 102 V CB -0.830 30.431 31.823 -0.936 0.000 0.658 102 V HN 0.252 nan 8.190 nan 0.000 0.452 103 Y N 0.755 120.945 120.300 -0.184 0.000 2.224 103 Y HA -0.137 4.414 4.550 0.000 0.000 0.289 103 Y C 2.514 178.362 175.900 -0.087 0.000 1.146 103 Y CA 0.906 58.948 58.100 -0.097 0.000 1.182 103 Y CB -1.124 37.320 38.460 -0.026 0.000 0.983 103 Y HN 0.186 nan 8.280 nan 0.000 0.524 104 A N -0.058 122.795 122.820 0.054 0.000 1.865 104 A HA -0.264 4.056 4.320 0.000 0.000 0.217 104 A C 2.135 179.701 177.584 -0.030 0.000 1.191 104 A CA 1.918 53.952 52.037 -0.005 0.000 0.623 104 A CB -0.794 18.185 19.000 -0.035 0.000 0.826 104 A HN 0.521 nan 8.150 nan 0.000 0.444 105 Q N -1.049 118.716 119.800 -0.059 0.000 2.226 105 Q HA -0.114 4.226 4.340 0.000 0.000 0.204 105 Q C 2.008 177.978 176.000 -0.051 0.000 0.975 105 Q CA 1.704 57.470 55.803 -0.061 0.000 0.866 105 Q CB -0.262 28.424 28.738 -0.086 0.000 0.915 105 Q HN 0.717 nan 8.270 nan 0.000 0.440 106 T N 0.892 115.416 114.554 -0.049 0.000 2.814 106 T HA 0.012 4.362 4.350 0.000 0.000 0.254 106 T C 1.889 176.558 174.700 -0.053 0.000 1.037 106 T CA 0.431 62.500 62.100 -0.052 0.000 1.143 106 T CB -0.088 68.757 68.868 -0.037 0.000 0.866 106 T HN 0.149 nan 8.240 nan 0.000 0.431 107 L N 0.900 122.114 121.223 -0.015 0.000 2.083 107 L HA -0.035 4.305 4.340 0.000 0.000 0.209 107 L C 2.955 179.848 176.870 0.039 0.000 1.083 107 L CA 1.358 56.197 54.840 -0.003 0.000 0.752 107 L CB -0.974 41.105 42.059 0.033 0.000 0.899 107 L HN 0.379 nan 8.230 nan 0.000 0.433 108 G N -0.889 107.919 108.800 0.013 0.000 2.446 108 G HA2 -0.258 3.702 3.960 0.000 0.000 0.217 108 G HA3 -0.258 3.702 3.960 0.000 0.000 0.217 108 G C 1.573 176.523 174.900 0.083 0.000 1.168 108 G CA 1.331 46.452 45.100 0.035 0.000 0.771 108 G HN 0.260 nan 8.290 nan 0.000 0.551 109 T N 1.288 115.860 114.554 0.031 0.000 2.674 109 T HA -0.060 4.290 4.350 0.000 0.000 0.265 109 T C 2.407 177.125 174.700 0.029 0.000 1.039 109 T CA 1.076 63.190 62.100 0.022 0.000 1.150 109 T CB -0.204 68.656 68.868 -0.014 0.000 0.864 109 T HN 0.244 nan 8.240 nan 0.000 0.427 110 I N 0.324 120.890 120.570 -0.008 0.000 2.151 110 I HA -0.196 3.974 4.170 0.000 0.000 0.243 110 I C 2.125 178.286 176.117 0.074 0.000 1.080 110 I CA 1.549 62.831 61.300 -0.030 0.000 1.339 110 I CB -0.429 37.450 38.000 -0.202 0.000 1.039 110 I HN 0.173 nan 8.210 nan 0.000 0.409 111 F N 1.195 121.150 119.950 0.009 0.000 2.250 111 F HA -0.236 4.291 4.527 0.000 0.000 0.301 111 F C 2.407 178.234 175.800 0.045 0.000 1.077 111 F CA 1.794 59.831 58.000 0.061 0.000 1.348 111 F CB -0.230 38.824 39.000 0.089 0.000 1.040 111 F HN -0.057 nan 8.300 nan 0.000 0.509 112 T N -0.741 113.888 114.554 0.123 0.000 2.866 112 T HA -0.032 4.319 4.350 0.000 0.000 0.250 112 T C 1.569 176.258 174.700 -0.019 0.000 1.033 112 T CA 1.354 63.482 62.100 0.048 0.000 1.145 112 T CB -0.003 68.922 68.868 0.095 0.000 0.866 112 T HN 0.280 nan 8.240 nan 0.000 0.434 113 E N 0.036 120.234 120.200 -0.004 0.000 2.473 113 E HA 0.190 4.540 4.350 0.000 0.000 0.204 113 E C 0.765 177.357 176.600 -0.014 0.000 0.994 113 E CA -0.049 56.345 56.400 -0.010 0.000 0.945 113 E CB 0.644 30.344 29.700 -0.000 0.000 0.990 113 E HN 0.441 nan 8.360 nan 0.000 0.493 114 Q N -0.194 119.599 119.800 -0.013 0.000 2.237 114 Q HA 0.383 4.723 4.340 0.000 0.000 0.219 114 Q C 0.935 176.929 176.000 -0.010 0.000 0.999 114 Q CA -0.087 55.718 55.803 0.003 0.000 0.959 114 Q CB 1.234 29.991 28.738 0.032 0.000 1.173 114 Q HN 0.088 nan 8.270 nan 0.000 0.527 115 A N 0.946 123.770 122.820 0.007 0.000 1.897 115 A HA -0.057 4.263 4.320 0.000 0.000 0.215 115 A C 0.687 178.263 177.584 -0.013 0.000 1.181 115 A CA 1.295 53.329 52.037 -0.006 0.000 0.620 115 A CB 0.174 19.178 19.000 0.006 0.000 0.821 115 A HN 0.480 nan 8.150 nan 0.000 0.443 116 K N 0.434 120.848 120.400 0.024 0.000 2.397 116 K HA 0.396 4.716 4.320 0.000 0.000 0.253 116 K C -3.049 173.612 176.600 0.102 0.000 0.932 116 K CA -2.461 53.844 56.287 0.030 0.000 0.795 116 K CB 1.887 34.408 32.500 0.036 0.000 1.159 116 K HN 0.043 nan 8.250 nan 0.000 0.424 117 P HA -0.029 nan 4.420 nan 0.000 0.269 117 P C -0.872 176.638 177.300 0.350 0.000 1.209 117 P CA -0.108 63.125 63.100 0.221 0.000 0.776 117 P CB 0.320 32.152 31.700 0.219 0.000 0.876 118 Y N 0.904 121.307 120.300 0.172 0.000 2.465 118 Y HA 0.031 4.581 4.550 0.000 0.000 0.331 118 Y C 1.369 177.362 175.900 0.156 0.000 1.102 118 Y CA -0.074 58.112 58.100 0.144 0.000 1.358 118 Y CB -0.024 38.524 38.460 0.147 0.000 1.213 118 Y HN 0.381 nan 8.280 nan 0.000 0.525 119 E N 3.648 123.943 120.200 0.158 0.000 2.148 119 E HA 0.313 4.663 4.350 0.000 0.000 0.308 119 E C -0.617 176.075 176.600 0.152 0.000 1.278 119 E CA -0.303 56.164 56.400 0.112 0.000 1.368 119 E CB -0.103 29.622 29.700 0.042 0.000 1.229 119 E HN 0.382 nan 8.360 nan 0.000 0.494 120 V N -1.519 118.527 119.914 0.221 0.000 3.159 120 V HA 0.625 4.746 4.120 0.000 0.000 0.308 120 V C -0.912 175.267 176.094 0.143 0.000 1.190 120 V CA -1.143 61.270 62.300 0.189 0.000 1.037 120 V CB 2.467 34.441 31.823 0.252 0.000 1.060 120 V HN 0.263 nan 8.190 nan 0.000 0.437 121 E N 1.182 121.396 120.200 0.023 0.000 2.274 121 E HA 0.657 5.007 4.350 0.000 0.000 0.269 121 E C -2.041 174.463 176.600 -0.161 0.000 0.891 121 E CA -0.572 55.810 56.400 -0.031 0.000 0.784 121 E CB 1.839 31.533 29.700 -0.010 0.000 1.225 121 E HN 0.743 nan 8.360 nan 0.000 0.412 122 L N 3.047 124.161 121.223 -0.182 0.000 2.331 122 L HA 0.565 4.906 4.340 0.000 0.000 0.275 122 L C -0.770 175.957 176.870 -0.239 0.000 1.022 122 L CA -0.803 53.837 54.840 -0.332 0.000 0.812 122 L CB 1.691 43.528 42.059 -0.370 0.000 1.257 122 L HN 0.709 nan 8.230 nan 0.000 0.435 123 C N 3.332 122.451 119.300 -0.302 0.000 2.397 123 C HA 0.785 5.245 4.460 0.000 0.000 0.325 123 C C -0.693 174.300 174.990 0.005 0.000 1.201 123 C CA -0.551 58.420 59.018 -0.077 0.000 1.377 123 C CB 0.655 28.402 27.740 0.013 0.000 2.038 123 C HN 0.510 nan 8.230 nan 0.000 0.457 124 V N 6.075 126.090 119.914 0.168 0.000 2.370 124 V HA 0.753 4.873 4.120 0.000 0.000 0.283 124 V C 0.590 176.905 176.094 0.369 0.000 1.023 124 V CA -0.031 62.442 62.300 0.287 0.000 0.857 124 V CB 1.233 33.226 31.823 0.282 0.000 0.985 124 V HN 1.112 nan 8.190 nan 0.000 0.443 125 A N 4.316 127.377 122.820 0.402 0.000 2.342 125 A HA 0.818 5.138 4.320 0.000 0.000 0.323 125 A C -0.456 177.310 177.584 0.303 0.000 1.125 125 A CA -0.592 51.646 52.037 0.336 0.000 0.785 125 A CB 1.316 20.502 19.000 0.309 0.000 1.221 125 A HN 0.827 nan 8.150 nan 0.000 0.463 126 E N 1.461 121.801 120.200 0.233 0.000 2.244 126 E HA 0.688 5.038 4.350 0.000 0.000 0.266 126 E C -1.671 174.988 176.600 0.097 0.000 0.914 126 E CA -0.553 55.952 56.400 0.176 0.000 0.794 126 E CB 2.044 31.854 29.700 0.183 0.000 1.210 126 E HN 0.467 nan 8.360 nan 0.000 0.414 127 V N 1.655 121.603 119.914 0.057 0.000 3.074 127 V HA 0.699 4.819 4.120 0.000 0.000 0.314 127 V C -0.584 175.497 176.094 -0.023 0.000 1.117 127 V CA -0.391 61.913 62.300 0.007 0.000 1.014 127 V CB 1.940 33.765 31.823 0.003 0.000 1.057 127 V HN 0.934 nan 8.190 nan 0.000 0.438 128 A N 1.751 124.561 122.820 -0.016 0.000 2.425 128 A HA 0.460 4.780 4.320 0.000 0.000 0.242 128 A C -0.184 177.404 177.584 0.006 0.000 1.077 128 A CA 0.122 52.168 52.037 0.017 0.000 0.781 128 A CB -0.250 18.762 19.000 0.019 0.000 1.020 128 A HN 0.967 nan 8.150 nan 0.000 0.494 129 H N -0.401 118.710 119.070 0.069 0.000 2.757 129 H HA 0.151 4.707 4.556 0.000 0.000 0.370 129 H C 0.895 176.286 175.328 0.106 0.000 1.172 129 H CA 1.248 57.358 56.048 0.103 0.000 1.426 129 H CB 0.115 29.940 29.762 0.104 0.000 1.438 129 H HN 0.758 nan 8.280 nan 0.000 0.612 130 Y N 1.535 121.932 120.300 0.162 0.000 1.977 130 Y HA -0.333 4.217 4.550 0.000 0.000 0.264 130 Y C 2.408 178.353 175.900 0.076 0.000 1.167 130 Y CA 2.409 60.564 58.100 0.091 0.000 1.102 130 Y CB -0.872 37.637 38.460 0.081 0.000 0.948 130 Y HN 0.759 nan 8.280 nan 0.000 0.489 131 G N 0.455 109.316 108.800 0.101 0.000 2.459 131 G HA2 -0.222 3.738 3.960 0.000 0.000 0.217 131 G HA3 -0.222 3.738 3.960 0.000 0.000 0.217 131 G C 0.657 175.516 174.900 -0.068 0.000 1.183 131 G CA 0.977 46.064 45.100 -0.022 0.000 0.776 131 G HN 0.631 nan 8.290 nan 0.000 0.552 132 E N 0.349 120.553 120.200 0.007 0.000 2.385 132 E HA 0.391 4.742 4.350 0.000 0.000 0.254 132 E C -0.772 175.818 176.600 -0.016 0.000 1.228 132 E CA -0.292 56.111 56.400 0.006 0.000 0.956 132 E CB 0.378 30.104 29.700 0.043 0.000 1.116 132 E HN 0.163 nan 8.360 nan 0.000 0.507 133 T N -1.137 113.411 114.554 -0.009 0.000 2.829 133 T HA 0.617 4.967 4.350 0.000 0.000 0.280 133 T C -0.444 174.256 174.700 -0.001 0.000 0.999 133 T CA -1.020 61.071 62.100 -0.016 0.000 0.983 133 T CB 1.590 70.445 68.868 -0.022 0.000 0.968 133 T HN 0.583 nan 8.240 nan 0.000 0.446 134 K N 1.581 121.978 120.400 -0.005 0.000 2.589 134 K HA 0.332 4.652 4.320 0.000 0.000 0.265 134 K C -1.336 175.257 176.600 -0.013 0.000 0.935 134 K CA -0.723 55.566 56.287 0.003 0.000 0.850 134 K CB 2.190 34.707 32.500 0.029 0.000 1.372 134 K HN 0.606 nan 8.250 nan 0.000 0.420 135 R N 3.581 124.070 120.500 -0.019 0.000 2.370 135 R HA 0.213 4.553 4.340 0.000 0.000 0.309 135 R C -2.203 174.073 176.300 -0.040 0.000 1.059 135 R CA -1.402 54.676 56.100 -0.036 0.000 0.981 135 R CB 0.482 30.754 30.300 -0.047 0.000 0.972 135 R HN 0.369 nan 8.270 nan 0.000 0.437 136 P HA -0.139 nan 4.420 nan 0.000 0.264 136 P C -1.072 176.187 177.300 -0.068 0.000 1.173 136 P CA 0.755 63.827 63.100 -0.048 0.000 0.761 136 P CB 0.481 32.139 31.700 -0.070 0.000 0.794 137 E N 1.793 121.968 120.200 -0.041 0.000 2.195 137 E HA 0.527 4.877 4.350 0.000 0.000 0.271 137 E C -0.819 175.689 176.600 -0.153 0.000 0.923 137 E CA -0.736 55.582 56.400 -0.136 0.000 0.790 137 E CB 1.102 30.777 29.700 -0.042 0.000 1.155 137 E HN 0.212 nan 8.360 nan 0.000 0.402 138 L N 2.538 123.555 121.223 -0.344 0.000 2.362 138 L HA 0.476 4.816 4.340 0.000 0.000 0.271 138 L C -1.270 175.334 176.870 -0.443 0.000 1.002 138 L CA -0.610 54.097 54.840 -0.221 0.000 0.818 138 L CB 0.902 42.864 42.059 -0.161 0.000 1.298 138 L HN 0.482 nan 8.230 nan 0.000 0.420 139 Y N 1.176 121.474 120.300 -0.004 0.000 2.425 139 Y HA 0.604 5.154 4.550 0.000 0.000 0.344 139 Y C -0.211 175.672 175.900 -0.029 0.000 0.969 139 Y CA -0.778 57.313 58.100 -0.015 0.000 1.052 139 Y CB 1.994 40.463 38.460 0.014 0.000 1.215 139 Y HN 0.423 nan 8.280 nan 0.000 0.451 140 R N 3.934 124.478 120.500 0.074 0.000 2.310 140 R HA 0.646 4.986 4.340 0.000 0.000 0.324 140 R C -1.882 174.418 176.300 0.001 0.000 0.955 140 R CA -0.643 55.460 56.100 0.006 0.000 0.830 140 R CB 0.500 30.774 30.300 -0.043 0.000 1.154 140 R HN 0.727 nan 8.270 nan 0.000 0.458 141 I N 3.661 124.218 120.570 -0.021 0.000 2.377 141 I HA 0.274 4.444 4.170 0.000 0.000 0.293 141 I C 0.631 176.699 176.117 -0.081 0.000 0.987 141 I CA -0.296 60.979 61.300 -0.041 0.000 1.185 141 I CB 2.016 40.014 38.000 -0.004 0.000 1.341 141 I HN 0.639 nan 8.210 nan 0.000 0.455 142 T N 1.160 115.627 114.554 -0.144 0.000 2.937 142 T HA 0.347 4.697 4.350 0.000 0.000 0.283 142 T C 1.104 175.660 174.700 -0.241 0.000 1.012 142 T CA -0.486 61.488 62.100 -0.210 0.000 0.997 142 T CB 0.574 69.205 68.868 -0.395 0.000 1.136 142 T HN 0.578 nan 8.240 nan 0.000 0.551 143 Y N 0.440 120.721 120.300 -0.033 0.000 2.446 143 Y HA -0.077 4.473 4.550 0.000 0.000 0.287 143 Y C 1.529 177.378 175.900 -0.084 0.000 1.159 143 Y CA 1.319 59.432 58.100 0.022 0.000 1.297 143 Y CB -1.063 37.455 38.460 0.097 0.000 0.974 143 Y HN 0.666 nan 8.280 nan 0.000 0.557 144 D N -1.369 118.684 120.400 -0.577 0.000 2.369 144 D HA 0.214 4.854 4.640 0.000 0.000 0.211 144 D C 1.811 177.875 176.300 -0.392 0.000 1.077 144 D CA 0.472 54.002 54.000 -0.783 0.000 0.842 144 D CB 0.168 40.260 40.800 -1.180 0.000 0.947 144 D HN 0.469 nan 8.370 nan 0.000 0.509 145 G N -0.035 108.614 108.800 -0.252 0.000 2.194 145 G HA2 -0.249 3.711 3.960 0.000 0.000 0.236 145 G HA3 -0.249 3.711 3.960 0.000 0.000 0.236 145 G C 0.259 175.071 174.900 -0.148 0.000 0.987 145 G CA 0.101 45.115 45.100 -0.143 0.000 0.635 145 G HN 0.362 nan 8.290 nan 0.000 0.520 146 S N 0.417 115.986 115.700 -0.217 0.000 2.533 146 S HA 0.499 4.969 4.470 0.000 0.000 0.282 146 S C 0.207 174.734 174.600 -0.122 0.000 1.304 146 S CA 0.437 58.534 58.200 -0.172 0.000 1.063 146 S CB 1.221 64.289 63.200 -0.220 0.000 0.881 146 S HN 0.895 nan 8.310 nan 0.000 0.493 147 I N 2.619 123.148 120.570 -0.070 0.000 2.418 147 I HA 0.703 4.873 4.170 0.000 0.000 0.287 147 I C -0.437 175.680 176.117 0.001 0.000 1.008 147 I CA -0.701 60.588 61.300 -0.019 0.000 1.104 147 I CB 0.992 38.997 38.000 0.008 0.000 1.264 147 I HN 0.648 nan 8.210 nan 0.000 0.438 148 A N 5.732 128.553 122.820 0.002 0.000 2.337 148 A HA 0.611 4.931 4.320 0.000 0.000 0.331 148 A C -1.105 176.470 177.584 -0.015 0.000 1.137 148 A CA -0.558 51.465 52.037 -0.023 0.000 0.807 148 A CB 0.999 19.961 19.000 -0.064 0.000 1.250 148 A HN 0.751 nan 8.150 nan 0.000 0.468 149 D N 2.217 122.564 120.400 -0.088 0.000 2.408 149 D HA 0.212 4.852 4.640 0.000 0.000 0.261 149 D C -0.609 175.527 176.300 -0.273 0.000 1.190 149 D CA -0.234 53.609 54.000 -0.261 0.000 0.910 149 D CB 0.501 41.054 40.800 -0.411 0.000 1.097 149 D HN 0.529 nan 8.370 nan 0.000 0.522 150 E N 2.138 122.173 120.200 -0.275 0.000 2.374 150 E HA 0.182 4.532 4.350 0.000 0.000 0.260 150 E C -1.688 174.720 176.600 -0.320 0.000 1.101 150 E CA -1.577 54.651 56.400 -0.287 0.000 0.907 150 E CB 1.266 30.768 29.700 -0.329 0.000 1.014 150 E HN 0.312 nan 8.360 nan 0.000 0.427 151 P HA 0.128 nan 4.420 nan 0.000 0.251 151 P C 0.298 177.314 177.300 -0.473 0.000 1.198 151 P CA 0.768 63.617 63.100 -0.418 0.000 0.847 151 P CB 0.501 31.905 31.700 -0.495 0.000 1.082 152 H N -1.338 117.654 119.070 -0.130 0.000 2.373 152 H HA 0.343 4.900 4.556 0.000 0.000 0.290 152 H C 0.367 175.636 175.328 -0.099 0.000 0.989 152 H CA 0.255 56.319 56.048 0.026 0.000 1.250 152 H CB 0.292 30.235 29.762 0.303 0.000 1.477 152 H HN 0.056 nan 8.280 nan 0.000 0.551 153 F N -1.547 118.310 119.950 -0.154 0.000 2.711 153 F HA 0.692 5.219 4.527 0.000 0.000 0.313 153 F C -1.754 173.955 175.800 -0.152 0.000 1.141 153 F CA -1.428 56.427 58.000 -0.241 0.000 0.941 153 F CB 1.341 40.101 39.000 -0.400 0.000 1.349 153 F HN -0.302 nan 8.300 nan 0.000 0.464 154 V N 1.819 121.756 119.914 0.037 0.000 2.808 154 V HA 0.684 4.804 4.120 0.000 0.000 0.308 154 V C -1.183 174.955 176.094 0.074 0.000 1.099 154 V CA -0.773 61.521 62.300 -0.011 0.000 0.920 154 V CB 2.026 33.819 31.823 -0.050 0.000 1.014 154 V HN 0.812 nan 8.190 nan 0.000 0.425 155 V N 5.528 125.483 119.914 0.070 0.000 2.540 155 V HA 0.663 4.783 4.120 0.000 0.000 0.302 155 V C -0.343 175.763 176.094 0.020 0.000 1.035 155 V CA -0.409 61.926 62.300 0.059 0.000 0.873 155 V CB 1.806 33.681 31.823 0.087 0.000 0.992 155 V HN 0.886 nan 8.190 nan 0.000 0.428 156 M N 2.655 122.257 119.600 0.003 0.000 2.501 156 M HA 0.793 5.273 4.480 0.000 0.000 0.293 156 M C 0.265 176.556 176.300 -0.013 0.000 1.192 156 M CA -0.215 55.076 55.300 -0.015 0.000 0.886 156 M CB 2.437 35.005 32.600 -0.053 0.000 1.710 156 M HN 0.987 nan 8.290 nan 0.000 0.457 157 G N 0.895 109.694 108.800 -0.002 0.000 2.785 157 G HA2 0.289 4.249 3.960 0.000 0.000 0.685 157 G HA3 0.289 4.249 3.960 0.000 0.000 0.685 157 G C 0.164 175.071 174.900 0.012 0.000 1.480 157 G CA -0.105 44.998 45.100 0.005 0.000 0.915 157 G HN 1.667 nan 8.290 nan 0.000 0.576 158 G N -0.567 108.243 108.800 0.017 0.000 2.574 158 G HA2 0.260 4.220 3.960 0.000 0.000 0.282 158 G HA3 0.260 4.220 3.960 0.000 0.000 0.282 158 G C 0.801 175.712 174.900 0.018 0.000 1.257 158 G CA 1.462 46.572 45.100 0.017 0.000 0.956 158 G HN 2.890 nan 8.290 nan 0.000 0.560 159 T N -2.282 112.281 114.554 0.015 0.000 2.747 159 T HA 0.551 4.902 4.350 0.000 0.000 0.301 159 T C 1.542 176.252 174.700 0.016 0.000 0.952 159 T CA 0.857 62.966 62.100 0.016 0.000 0.983 159 T CB 1.042 69.917 68.868 0.012 0.000 0.930 159 T HN 1.683 nan 8.240 nan 0.000 0.494 160 T N 0.916 115.483 114.554 0.022 0.000 2.978 160 T HA -0.007 4.343 4.350 0.000 0.000 0.262 160 T C 1.485 176.202 174.700 0.029 0.000 1.063 160 T CA 0.430 62.546 62.100 0.026 0.000 1.140 160 T CB -0.294 68.594 68.868 0.032 0.000 0.886 160 T HN 0.510 nan 8.240 nan 0.000 0.470 161 E N 2.539 122.755 120.200 0.026 0.000 2.049 161 E HA -0.027 4.323 4.350 0.000 0.000 0.198 161 E C -0.426 176.185 176.600 0.018 0.000 1.007 161 E CA 1.621 58.037 56.400 0.027 0.000 0.809 161 E CB -1.504 28.209 29.700 0.023 0.000 0.749 161 E HN 0.461 nan 8.360 nan 0.000 0.450 162 P HA -0.132 nan 4.420 nan 0.000 0.218 162 P C 0.985 178.278 177.300 -0.011 0.000 1.148 162 P CA 1.240 64.340 63.100 -0.000 0.000 0.822 162 P CB 0.034 31.733 31.700 -0.001 0.000 0.784 163 I N -1.494 119.071 120.570 -0.009 0.000 2.494 163 I HA -0.042 4.128 4.170 0.000 0.000 0.250 163 I C 2.333 178.423 176.117 -0.045 0.000 1.112 163 I CA 0.867 62.150 61.300 -0.029 0.000 1.438 163 I CB -0.893 37.096 38.000 -0.018 0.000 1.111 163 I HN -0.140 nan 8.210 nan 0.000 0.431 164 A N 1.677 124.507 122.820 0.017 0.000 1.902 164 A HA -0.208 4.112 4.320 0.000 0.000 0.217 164 A C 2.043 179.647 177.584 0.032 0.000 1.181 164 A CA 2.038 54.128 52.037 0.089 0.000 0.623 164 A CB -0.681 18.410 19.000 0.152 0.000 0.818 164 A HN 0.397 nan 8.150 nan 0.000 0.443 165 N N 0.623 119.333 118.700 0.017 0.000 2.106 165 N HA -0.083 4.657 4.740 0.000 0.000 0.188 165 N C 1.892 177.378 175.510 -0.040 0.000 1.029 165 N CA 1.675 54.727 53.050 0.004 0.000 0.848 165 N CB -0.787 37.705 38.487 0.008 0.000 1.007 165 N HN 0.448 nan 8.380 nan 0.000 0.423 166 A N 1.293 124.077 122.820 -0.059 0.000 1.917 166 A HA -0.129 4.191 4.320 0.000 0.000 0.219 166 A C 2.340 179.843 177.584 -0.135 0.000 1.182 166 A CA 1.195 53.185 52.037 -0.079 0.000 0.633 166 A CB -0.802 18.154 19.000 -0.072 0.000 0.819 166 A HN 0.238 nan 8.150 nan 0.000 0.448 167 L N -1.368 119.705 121.223 -0.250 0.000 2.044 167 L HA -0.148 4.192 4.340 0.000 0.000 0.205 167 L C 2.549 179.214 176.870 -0.342 0.000 1.075 167 L CA 1.552 56.121 54.840 -0.451 0.000 0.747 167 L CB -0.511 40.925 42.059 -1.038 0.000 0.903 167 L HN 0.335 nan 8.230 nan 0.000 0.435 168 K N 0.294 120.561 120.400 -0.222 0.000 2.107 168 K HA -0.283 4.038 4.320 0.000 0.000 0.211 168 K C 1.962 178.573 176.600 0.019 0.000 1.049 168 K CA 2.433 58.736 56.287 0.028 0.000 0.927 168 K CB -0.144 32.419 32.500 0.104 0.000 0.714 168 K HN 0.552 nan 8.250 nan 0.000 0.452 169 E N -0.286 119.902 120.200 -0.020 0.000 2.140 169 E HA -0.071 4.279 4.350 0.000 0.000 0.191 169 E C 1.524 178.109 176.600 -0.024 0.000 0.973 169 E CA 1.190 57.580 56.400 -0.016 0.000 0.829 169 E CB 0.042 29.732 29.700 -0.018 0.000 0.781 169 E HN 0.189 nan 8.360 nan 0.000 0.466 170 S N -0.579 115.099 115.700 -0.036 0.000 2.605 170 S HA 0.021 4.492 4.470 0.000 0.000 0.217 170 S C -0.059 174.546 174.600 0.007 0.000 0.958 170 S CA -0.713 57.469 58.200 -0.029 0.000 0.919 170 S CB -0.411 62.764 63.200 -0.042 0.000 0.780 170 S HN 0.384 nan 8.310 nan 0.000 0.507 171 Y N 2.032 122.246 120.300 -0.144 0.000 2.331 171 Y HA 0.649 5.199 4.550 0.000 0.000 0.338 171 Y C -0.387 175.457 175.900 -0.094 0.000 0.992 171 Y CA -1.381 56.639 58.100 -0.134 0.000 1.121 171 Y CB 1.072 39.406 38.460 -0.211 0.000 1.184 171 Y HN 0.245 nan 8.280 nan 0.000 0.469 172 A N 6.303 128.685 122.820 -0.730 0.000 2.330 172 A HA 0.467 4.787 4.320 0.000 0.000 0.313 172 A C -0.760 176.316 177.584 -0.847 0.000 1.124 172 A CA -0.895 50.760 52.037 -0.637 0.000 0.774 172 A CB 0.501 19.324 19.000 -0.294 0.000 1.198 172 A HN 0.839 nan 8.150 nan 0.000 0.465 173 E N 2.178 121.986 120.200 -0.653 0.000 2.404 173 E HA 0.260 4.610 4.350 0.000 0.000 0.261 173 E C -0.348 176.179 176.600 -0.123 0.000 1.074 173 E CA -0.095 56.126 56.400 -0.298 0.000 0.917 173 E CB 0.198 29.901 29.700 0.004 0.000 0.965 173 E HN 0.564 nan 8.360 nan 0.000 0.433 174 N N -0.997 117.700 118.700 -0.006 0.000 2.967 174 N HA -0.169 4.572 4.740 0.000 0.000 0.241 174 N C -0.707 174.821 175.510 0.029 0.000 0.983 174 N CA 1.109 54.168 53.050 0.016 0.000 0.918 174 N CB -1.971 36.511 38.487 -0.009 0.000 1.109 174 N HN 0.739 nan 8.380 nan 0.000 0.567 175 A N 0.499 123.336 122.820 0.028 0.000 2.445 175 A HA 0.539 4.859 4.320 0.000 0.000 0.242 175 A C 1.040 178.690 177.584 0.111 0.000 1.075 175 A CA 0.420 52.478 52.037 0.036 0.000 0.777 175 A CB 0.273 19.278 19.000 0.008 0.000 1.013 175 A HN 0.599 nan 8.150 nan 0.000 0.493 176 S N 1.359 117.090 115.700 0.053 0.000 2.600 176 S HA 0.211 4.681 4.470 0.000 0.000 0.265 176 S C 1.039 175.592 174.600 -0.078 0.000 1.325 176 S CA 0.040 58.266 58.200 0.044 0.000 1.002 176 S CB 0.516 63.722 63.200 0.009 0.000 0.921 176 S HN 1.298 nan 8.310 nan 0.000 0.554 177 L N 1.537 122.634 121.223 -0.210 0.000 2.046 177 L HA -0.022 4.318 4.340 0.000 0.000 0.208 177 L C 2.627 179.328 176.870 -0.281 0.000 1.077 177 L CA 2.616 57.133 54.840 -0.538 0.000 0.747 177 L CB -1.593 40.159 42.059 -0.512 0.000 0.896 177 L HN 1.030 nan 8.230 nan 0.000 0.432 178 T N -1.078 113.385 114.554 -0.151 0.000 2.746 178 T HA -0.160 4.190 4.350 0.000 0.000 0.267 178 T C 1.462 176.112 174.700 -0.083 0.000 1.039 178 T CA 1.755 63.796 62.100 -0.098 0.000 1.142 178 T CB -0.314 68.519 68.868 -0.059 0.000 0.866 178 T HN 0.525 nan 8.240 nan 0.000 0.444 179 D N 1.180 121.537 120.400 -0.072 0.000 2.117 179 D HA 0.084 4.724 4.640 0.000 0.000 0.198 179 D C 2.359 178.631 176.300 -0.046 0.000 0.982 179 D CA 1.213 55.184 54.000 -0.048 0.000 0.828 179 D CB -0.751 40.030 40.800 -0.032 0.000 0.967 179 D HN 0.512 nan 8.370 nan 0.000 0.464 180 A N 0.692 123.472 122.820 -0.068 0.000 1.902 180 A HA -0.114 4.206 4.320 0.000 0.000 0.217 180 A C 2.098 179.639 177.584 -0.071 0.000 1.181 180 A CA 0.963 52.974 52.037 -0.044 0.000 0.623 180 A CB -0.717 18.232 19.000 -0.084 0.000 0.818 180 A HN 0.228 nan 8.150 nan 0.000 0.443 181 L N 0.004 121.160 121.223 -0.111 0.000 2.046 181 L HA -0.117 4.223 4.340 0.000 0.000 0.208 181 L C 2.461 179.297 176.870 -0.057 0.000 1.077 181 L CA 1.854 56.642 54.840 -0.087 0.000 0.747 181 L CB -0.552 41.449 42.059 -0.096 0.000 0.896 181 L HN 0.349 nan 8.230 nan 0.000 0.432 182 R N -0.445 120.023 120.500 -0.052 0.000 2.081 182 R HA -0.107 4.233 4.340 0.000 0.000 0.235 182 R C 2.246 178.523 176.300 -0.038 0.000 1.131 182 R CA 1.866 57.942 56.100 -0.040 0.000 0.960 182 R CB -0.589 29.690 30.300 -0.036 0.000 0.856 182 R HN 0.421 nan 8.270 nan 0.000 0.436 183 I N 0.800 121.349 120.570 -0.035 0.000 2.226 183 I HA -0.234 3.936 4.170 0.000 0.000 0.245 183 I C 2.671 178.753 176.117 -0.058 0.000 1.100 183 I CA 1.231 62.509 61.300 -0.037 0.000 1.374 183 I CB -0.550 37.446 38.000 -0.006 0.000 1.057 183 I HN 0.158 nan 8.210 nan 0.000 0.413 184 A N 0.795 123.581 122.820 -0.057 0.000 1.902 184 A HA -0.129 4.192 4.320 0.000 0.000 0.217 184 A C 2.448 180.004 177.584 -0.047 0.000 1.181 184 A CA 1.705 53.705 52.037 -0.062 0.000 0.623 184 A CB -0.931 18.039 19.000 -0.050 0.000 0.818 184 A HN 0.245 nan 8.150 nan 0.000 0.443 185 V N -0.095 119.797 119.914 -0.038 0.000 2.343 185 V HA -0.246 3.874 4.120 0.000 0.000 0.247 185 V C 3.026 179.101 176.094 -0.031 0.000 1.051 185 V CA 1.896 64.179 62.300 -0.029 0.000 1.036 185 V CB -1.306 30.502 31.823 -0.025 0.000 0.654 185 V HN 0.612 nan 8.190 nan 0.000 0.451 186 A N 0.119 122.917 122.820 -0.037 0.000 1.902 186 A HA -0.095 4.225 4.320 0.000 0.000 0.217 186 A C 2.434 179.992 177.584 -0.044 0.000 1.181 186 A CA 2.040 54.055 52.037 -0.038 0.000 0.623 186 A CB -0.775 18.201 19.000 -0.040 0.000 0.818 186 A HN 0.567 nan 8.150 nan 0.000 0.443 187 A N -0.282 122.502 122.820 -0.060 0.000 1.933 187 A HA -0.026 4.294 4.320 0.000 0.000 0.218 187 A C 2.140 179.696 177.584 -0.045 0.000 1.175 187 A CA 1.447 53.442 52.037 -0.070 0.000 0.628 187 A CB -0.592 18.343 19.000 -0.110 0.000 0.814 187 A HN 0.475 nan 8.150 nan 0.000 0.444 188 L N -0.847 120.354 121.223 -0.036 0.000 2.083 188 L HA -0.196 4.144 4.340 0.000 0.000 0.209 188 L C 2.834 179.694 176.870 -0.016 0.000 1.083 188 L CA 1.133 55.960 54.840 -0.021 0.000 0.752 188 L CB -0.491 41.559 42.059 -0.016 0.000 0.899 188 L HN 0.361 nan 8.230 nan 0.000 0.433 189 R N 0.476 120.965 120.500 -0.019 0.000 2.091 189 R HA -0.065 4.275 4.340 0.000 0.000 0.238 189 R C 1.372 177.664 176.300 -0.013 0.000 1.136 189 R CA 0.889 56.981 56.100 -0.014 0.000 0.959 189 R CB -0.692 29.599 30.300 -0.016 0.000 0.856 189 R HN 0.336 nan 8.270 nan 0.000 0.437 206 A N 0.290 123.113 122.820 0.006 0.000 2.470 206 A HA 0.638 4.958 4.320 0.000 0.000 0.251 206 A C 1.424 179.014 177.584 0.010 0.000 1.245 206 A CA 0.912 52.953 52.037 0.008 0.000 0.932 206 A CB 0.210 19.214 19.000 0.006 0.000 1.037 206 A HN 0.592 nan 8.150 nan 0.000 0.522 207 S N 0.139 115.845 115.700 0.009 0.000 2.582 207 S HA 0.426 4.896 4.470 0.000 0.000 0.234 207 S C 0.010 174.620 174.600 0.016 0.000 0.961 207 S CA -0.066 58.141 58.200 0.011 0.000 0.953 207 S CB -0.286 62.919 63.200 0.008 0.000 0.800 207 S HN 0.441 nan 8.310 nan 0.000 0.471 208 L N 1.531 122.765 121.223 0.019 0.000 2.362 208 L HA 0.529 4.869 4.340 0.000 0.000 0.271 208 L C -0.193 176.698 176.870 0.036 0.000 1.002 208 L CA -0.449 54.406 54.840 0.025 0.000 0.818 208 L CB 2.207 44.277 42.059 0.018 0.000 1.298 208 L HN 0.094 nan 8.230 nan 0.000 0.420 209 E N 2.231 122.461 120.200 0.050 0.000 2.145 209 E HA 0.511 4.861 4.350 0.000 0.000 0.270 209 E C -1.664 174.981 176.600 0.075 0.000 0.906 209 E CA -0.530 55.910 56.400 0.068 0.000 0.761 209 E CB 1.928 31.680 29.700 0.087 0.000 1.116 209 E HN 0.268 nan 8.360 nan 0.000 0.408 210 V N 3.048 123.001 119.914 0.065 0.000 2.531 210 V HA 0.746 4.866 4.120 0.000 0.000 0.301 210 V C -0.520 175.604 176.094 0.050 0.000 1.034 210 V CA -0.582 61.757 62.300 0.065 0.000 0.865 210 V CB 1.440 33.281 31.823 0.029 0.000 0.995 210 V HN 0.769 nan 8.190 nan 0.000 0.424 211 A N 4.337 127.215 122.820 0.097 0.000 2.475 211 A HA 0.994 5.314 4.320 0.000 0.000 0.301 211 A C -0.879 176.782 177.584 0.128 0.000 1.059 211 A CA -0.593 51.431 52.037 -0.021 0.000 0.710 211 A CB 2.263 21.216 19.000 -0.080 0.000 1.288 211 A HN 1.624 nan 8.150 nan 0.000 0.408 212 V N -0.479 119.418 119.914 -0.028 0.000 2.925 212 V HA 0.829 4.949 4.120 0.000 0.000 0.311 212 V C -1.324 174.836 176.094 0.110 0.000 1.104 212 V CA -0.891 61.492 62.300 0.137 0.000 0.954 212 V CB 1.571 33.484 31.823 0.149 0.000 1.022 212 V HN 0.836 nan 8.190 nan 0.000 0.427 213 L N 3.500 124.851 121.223 0.213 0.000 2.265 213 L HA 0.664 5.004 4.340 0.000 0.000 0.289 213 L C -0.450 176.476 176.870 0.094 0.000 1.033 213 L CA 0.442 55.399 54.840 0.195 0.000 0.814 213 L CB 0.951 43.152 42.059 0.236 0.000 1.203 213 L HN 0.958 nan 8.230 nan 0.000 0.423 214 D N 3.212 123.666 120.400 0.091 0.000 2.303 214 D HA 0.393 5.033 4.640 0.000 0.000 0.236 214 D C 0.681 177.013 176.300 0.052 0.000 1.068 214 D CA -0.085 53.952 54.000 0.061 0.000 0.830 214 D CB 2.138 42.996 40.800 0.096 0.000 1.109 214 D HN 0.570 nan 8.370 nan 0.000 0.496 215 A N 4.377 127.196 122.820 -0.002 0.000 1.969 215 A HA -0.195 4.125 4.320 0.000 0.000 0.218 215 A C 1.887 179.505 177.584 0.056 0.000 1.169 215 A CA 1.070 53.109 52.037 0.003 0.000 0.635 215 A CB -0.420 18.542 19.000 -0.063 0.000 0.810 215 A HN 0.619 nan 8.150 nan 0.000 0.445 216 N N -0.066 118.674 118.700 0.067 0.000 2.223 216 N HA -0.083 4.657 4.740 0.000 0.000 0.185 216 N C 0.630 176.323 175.510 0.305 0.000 1.016 216 N CA 0.506 53.637 53.050 0.135 0.000 0.863 216 N CB -0.262 38.288 38.487 0.105 0.000 0.983 216 N HN 0.239 nan 8.380 nan 0.000 0.429 217 R N 0.673 121.301 120.500 0.214 0.000 2.570 217 R HA 0.008 4.348 4.340 0.000 0.000 0.277 217 R C -1.531 174.903 176.300 0.223 0.000 1.039 217 R CA -1.016 55.189 56.100 0.176 0.000 1.065 217 R CB -0.201 30.170 30.300 0.118 0.000 0.964 217 R HN 0.207 nan 8.270 nan 0.000 0.428 218 P HA -0.067 nan 4.420 nan 0.000 0.216 218 P C 0.876 178.165 177.300 -0.019 0.000 1.153 218 P CA 1.330 64.291 63.100 -0.232 0.000 0.844 218 P CB 0.350 31.844 31.700 -0.343 0.000 0.787 219 R N -2.069 118.439 120.500 0.014 0.000 2.789 219 R HA 0.223 4.563 4.340 0.000 0.000 0.166 219 R C 0.355 176.684 176.300 0.048 0.000 0.957 219 R CA -0.138 55.988 56.100 0.043 0.000 1.084 219 R CB 0.620 30.927 30.300 0.011 0.000 1.312 219 R HN -0.163 nan 8.270 nan 0.000 0.546 220 R N 1.437 121.960 120.500 0.038 0.000 2.296 220 R HA 0.265 4.605 4.340 0.000 0.000 0.327 220 R C 0.344 176.707 176.300 0.105 0.000 1.137 220 R CA 0.239 56.374 56.100 0.058 0.000 1.020 220 R CB 1.545 31.872 30.300 0.044 0.000 1.110 220 R HN 0.366 nan 8.270 nan 0.000 0.499 221 A N 4.392 127.288 122.820 0.127 0.000 1.930 221 A HA -0.129 4.192 4.320 0.000 0.000 0.217 221 A C 0.770 178.471 177.584 0.195 0.000 1.175 221 A CA 0.529 52.654 52.037 0.147 0.000 0.627 221 A CB -0.168 18.912 19.000 0.133 0.000 0.815 221 A HN 0.624 nan 8.150 nan 0.000 0.443 222 F N 0.814 120.821 119.950 0.095 0.000 2.607 222 F HA 0.307 4.834 4.527 0.000 0.000 0.374 222 F C 0.844 176.703 175.800 0.099 0.000 1.104 222 F CA 0.655 58.724 58.000 0.114 0.000 1.296 222 F CB 0.328 39.385 39.000 0.094 0.000 1.085 222 F HN 0.190 nan 8.300 nan 0.000 0.584 223 R N 6.058 126.320 120.500 -0.397 0.000 2.523 223 R HA 0.294 4.634 4.340 0.000 0.000 0.278 223 R C -1.404 174.681 176.300 -0.358 0.000 1.150 223 R CA -0.820 55.150 56.100 -0.217 0.000 0.987 223 R CB 1.266 31.530 30.300 -0.059 0.000 1.232 223 R HN 0.770 nan 8.270 nan 0.000 0.424 224 R N 4.731 125.110 120.500 -0.202 0.000 2.254 224 R HA 0.385 4.725 4.340 0.000 0.000 0.318 224 R C 0.326 176.599 176.300 -0.045 0.000 1.031 224 R CA -0.352 55.671 56.100 -0.128 0.000 0.905 224 R CB 1.128 31.438 30.300 0.016 0.000 1.050 224 R HN 0.468 nan 8.270 nan 0.000 0.456 225 I N 3.599 124.145 120.570 -0.039 0.000 2.204 225 I HA 0.018 4.188 4.170 0.000 0.000 0.285 225 I C 0.738 176.857 176.117 0.003 0.000 1.112 225 I CA 0.002 61.294 61.300 -0.014 0.000 1.502 225 I CB 0.218 38.206 38.000 -0.021 0.000 1.499 225 I HN 0.693 nan 8.210 nan 0.000 0.661 226 T N 2.040 116.602 114.554 0.014 0.000 2.812 226 T HA -0.018 4.332 4.350 0.000 0.000 0.264 226 T C 1.425 176.136 174.700 0.017 0.000 1.042 226 T CA 1.326 63.440 62.100 0.024 0.000 1.140 226 T CB 0.158 69.047 68.868 0.034 0.000 0.870 226 T HN 0.707 nan 8.240 nan 0.000 0.445 227 G N 0.948 109.756 108.800 0.013 0.000 3.075 227 G HA2 0.292 4.252 3.960 0.000 0.000 0.156 227 G HA3 0.292 4.252 3.960 0.000 0.000 0.156 227 G C 1.494 176.397 174.900 0.006 0.000 1.403 227 G CA 0.379 45.486 45.100 0.011 0.000 1.033 227 G HN 0.329 nan 8.290 nan 0.000 0.589 228 S N 0.148 115.851 115.700 0.005 0.000 2.382 228 S HA -0.045 4.425 4.470 0.000 0.000 0.228 228 S C 2.516 177.116 174.600 -0.000 0.000 1.027 228 S CA 1.744 59.945 58.200 0.003 0.000 0.991 228 S CB -0.667 62.535 63.200 0.004 0.000 0.823 228 S HN 0.895 nan 8.310 nan 0.000 0.469 229 A N 2.377 125.197 122.820 -0.000 0.000 1.933 229 A HA 0.053 4.374 4.320 0.000 0.000 0.218 229 A C 2.230 179.809 177.584 -0.009 0.000 1.175 229 A CA 1.426 53.461 52.037 -0.004 0.000 0.628 229 A CB -0.802 18.197 19.000 -0.002 0.000 0.814 229 A HN 0.500 nan 8.150 nan 0.000 0.444 230 L N 0.775 121.993 121.223 -0.007 0.000 2.046 230 L HA -0.240 4.100 4.340 0.000 0.000 0.208 230 L C 2.681 179.544 176.870 -0.012 0.000 1.077 230 L CA 2.900 57.734 54.840 -0.011 0.000 0.747 230 L CB -1.274 40.782 42.059 -0.005 0.000 0.896 230 L HN 0.807 nan 8.230 nan 0.000 0.432 231 Q N -0.394 119.402 119.800 -0.007 0.000 2.124 231 Q HA -0.150 4.190 4.340 0.000 0.000 0.202 231 Q C 2.037 178.031 176.000 -0.010 0.000 0.977 231 Q CA 1.855 57.654 55.803 -0.007 0.000 0.850 231 Q CB -0.557 28.179 28.738 -0.004 0.000 0.901 231 Q HN 0.439 nan 8.270 nan 0.000 0.429 232 A N 1.423 124.237 122.820 -0.010 0.000 1.933 232 A HA 0.036 4.357 4.320 0.000 0.000 0.218 232 A C 1.335 178.909 177.584 -0.016 0.000 1.175 232 A CA 0.833 52.864 52.037 -0.011 0.000 0.628 232 A CB -0.482 18.513 19.000 -0.009 0.000 0.814 232 A HN 0.344 nan 8.150 nan 0.000 0.444 233 L N 0.000 121.210 121.223 -0.022 0.000 2.949 233 L HA 0.000 4.340 4.340 0.000 0.000 0.249 233 L CA 0.000 54.821 54.840 -0.031 0.000 0.813 233 L CB 0.000 42.033 42.059 -0.042 0.000 0.961 233 L HN 0.000 nan 8.230 nan 0.000 0.502