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 1ln3_1_A DATA FIRST_RESID 8 DATA SEQUENCE FSEEQFWEAC AELQQPALAG ADWQLLVETS GISIYRLLDK KTGLYEYKVF DATA SEQUENCE GVLEDCSPTL LADIYXDSDY RKQWDQYVKE LYEQECNGET VVYWEVKYPF DATA SEQUENCE PXSNRDYVYL RQRRDLDXEG RKIHVILARS TSXPQLGERS GVIRVKQYKQ DATA SEQUENCE SLAIESDGKK GSKVFXYYFD NPGGQIPSWL INWAAKNGVP NFLKDXARAC DATA SEQUENCE QNY 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 F HA 0.000 nan 4.527 nan 0.000 0.279 8 F C 0.000 175.931 175.800 0.219 0.000 0.967 8 F CA 0.000 58.047 58.000 0.079 0.000 1.383 8 F CB 0.000 39.015 39.000 0.025 0.000 1.145 9 S N 0.717 116.663 115.700 0.410 0.000 2.786 9 S HA 0.492 4.962 4.470 -0.000 0.000 0.307 9 S C 0.659 175.547 174.600 0.480 0.000 1.121 9 S CA -0.763 57.650 58.200 0.356 0.000 0.975 9 S CB 2.005 65.341 63.200 0.227 0.000 1.220 9 S HN 0.557 nan 8.310 nan 0.000 0.550 10 E N 1.188 121.591 120.200 0.339 0.000 2.038 10 E HA -0.150 4.200 4.350 -0.000 0.000 0.195 10 E C 1.760 178.649 176.600 0.481 0.000 1.000 10 E CA 1.621 58.241 56.400 0.366 0.000 0.803 10 E CB -0.839 29.037 29.700 0.294 0.000 0.750 10 E HN 0.765 nan 8.360 nan 0.000 0.448 11 E N 0.889 121.292 120.200 0.338 0.000 2.094 11 E HA -0.321 4.028 4.350 -0.000 0.000 0.232 11 E C 2.195 178.966 176.600 0.285 0.000 1.055 11 E CA 2.270 58.832 56.400 0.270 0.000 0.923 11 E CB -0.375 29.425 29.700 0.167 0.000 0.815 11 E HN 0.278 nan 8.360 nan 0.000 0.502 12 Q N -0.137 119.785 119.800 0.205 0.000 2.047 12 Q HA -0.238 4.102 4.340 -0.000 0.000 0.211 12 Q C 2.142 178.181 176.000 0.065 0.000 1.005 12 Q CA 2.313 58.163 55.803 0.079 0.000 0.866 12 Q CB -0.485 28.234 28.738 -0.032 0.000 0.938 12 Q HN 0.248 nan 8.270 nan 0.000 0.414 13 F N -0.815 119.137 119.950 0.003 0.000 2.045 13 F HA -0.300 4.227 4.527 -0.000 0.000 0.297 13 F C 2.058 177.806 175.800 -0.087 0.000 1.114 13 F CA 1.661 59.596 58.000 -0.108 0.000 1.207 13 F CB -0.913 37.959 39.000 -0.214 0.000 0.964 13 F HN 0.192 nan 8.300 nan 0.000 0.486 14 W N 0.481 121.899 121.300 0.197 0.000 2.342 14 W HA -0.164 4.496 4.660 -0.000 0.000 0.297 14 W C 2.406 178.955 176.519 0.051 0.000 1.213 14 W CA 1.549 58.951 57.345 0.095 0.000 1.251 14 W CB -0.879 28.617 29.460 0.060 0.000 1.136 14 W HN 0.087 nan 8.180 nan 0.000 0.526 15 E N -0.010 120.333 120.200 0.238 0.000 2.097 15 E HA -0.255 4.095 4.350 -0.000 0.000 0.196 15 E C 2.299 178.945 176.600 0.077 0.000 1.000 15 E CA 1.507 57.977 56.400 0.116 0.000 0.804 15 E CB -0.542 29.195 29.700 0.063 0.000 0.740 15 E HN 0.271 nan 8.360 nan 0.000 0.454 16 A N 0.381 123.249 122.820 0.081 0.000 2.070 16 A HA -0.181 4.139 4.320 -0.000 0.000 0.220 16 A C 2.239 179.927 177.584 0.173 0.000 1.159 16 A CA 1.066 53.184 52.037 0.134 0.000 0.656 16 A CB -0.562 18.465 19.000 0.045 0.000 0.800 16 A HN 0.382 nan 8.150 nan 0.000 0.453 17 C N -1.247 118.113 119.300 0.101 0.000 2.468 17 C HA 0.270 4.729 4.460 -0.000 0.000 0.277 17 C C 3.063 178.054 174.990 0.001 0.000 1.400 17 C CA -0.004 59.060 59.018 0.076 0.000 1.770 17 C CB -1.366 26.429 27.740 0.091 0.000 1.905 17 C HN 0.720 nan 8.230 nan 0.000 0.519 18 A N 1.736 124.534 122.820 -0.036 0.000 1.837 18 A HA -0.219 4.101 4.320 -0.000 0.000 0.216 18 A C 2.014 179.427 177.584 -0.285 0.000 1.210 18 A CA 1.659 53.626 52.037 -0.116 0.000 0.632 18 A CB -0.777 18.164 19.000 -0.098 0.000 0.843 18 A HN 0.623 nan 8.150 nan 0.000 0.448 19 E N -0.399 119.457 120.200 -0.573 0.000 2.333 19 E HA -0.206 4.144 4.350 -0.000 0.000 0.200 19 E C 1.816 177.954 176.600 -0.770 0.000 1.010 19 E CA 1.089 56.979 56.400 -0.850 0.000 0.841 19 E CB -0.404 28.366 29.700 -1.550 0.000 0.757 19 E HN 0.575 nan 8.360 nan 0.000 0.508 20 L N 1.107 121.989 121.223 -0.567 0.000 1.994 20 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 20 L C 2.284 179.128 176.870 -0.042 0.000 1.071 20 L CA 1.744 56.524 54.840 -0.101 0.000 0.745 20 L CB -0.248 41.845 42.059 0.057 0.000 0.892 20 L HN -0.069 nan 8.230 nan 0.000 0.431 21 Q N -0.369 119.390 119.800 -0.068 0.000 1.993 21 Q HA -0.118 4.222 4.340 -0.000 0.000 0.202 21 Q C 0.880 176.840 176.000 -0.067 0.000 0.984 21 Q CA 1.297 57.076 55.803 -0.041 0.000 0.837 21 Q CB -0.412 28.305 28.738 -0.034 0.000 0.902 21 Q HN 0.511 nan 8.270 nan 0.000 0.423 22 Q N 0.431 120.161 119.800 -0.117 0.000 2.325 22 Q HA 0.324 4.664 4.340 -0.000 0.000 0.270 22 Q C -2.622 173.270 176.000 -0.180 0.000 1.020 22 Q CA -2.549 53.175 55.803 -0.132 0.000 0.785 22 Q CB 1.927 30.596 28.738 -0.114 0.000 1.259 22 Q HN -0.129 nan 8.270 nan 0.000 0.452 23 P HA 0.197 nan 4.420 nan 0.000 0.271 23 P C -1.232 175.931 177.300 -0.228 0.000 1.380 23 P CA 0.070 63.057 63.100 -0.189 0.000 0.992 23 P CB 0.344 31.672 31.700 -0.619 0.000 1.230 24 A N 4.050 126.757 122.820 -0.189 0.000 2.539 24 A HA 0.247 4.567 4.320 -0.000 0.000 0.306 24 A C 0.672 178.130 177.584 -0.209 0.000 1.392 24 A CA 0.053 51.990 52.037 -0.168 0.000 1.060 24 A CB -0.701 18.219 19.000 -0.132 0.000 1.134 24 A HN 0.568 nan 8.150 nan 0.000 0.542 25 L N 1.851 122.941 121.223 -0.222 0.000 2.878 25 L HA 0.140 4.480 4.340 -0.000 0.000 0.253 25 L C 2.482 179.359 176.870 0.011 0.000 1.135 25 L CA 0.765 55.453 54.840 -0.254 0.000 0.943 25 L CB -0.040 41.797 42.059 -0.370 0.000 1.307 25 L HN 0.691 nan 8.230 nan 0.000 0.545 26 A N 1.038 123.851 122.820 -0.011 0.000 1.869 26 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 26 A C 2.306 179.949 177.584 0.099 0.000 1.203 26 A CA 2.201 54.261 52.037 0.038 0.000 0.638 26 A CB -1.398 17.603 19.000 0.001 0.000 0.831 26 A HN 0.417 nan 8.150 nan 0.000 0.450 27 G N -0.525 108.331 108.800 0.093 0.000 2.878 27 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.267 27 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.267 27 G C 0.931 175.918 174.900 0.146 0.000 1.104 27 G CA 2.701 47.873 45.100 0.121 0.000 0.746 27 G HN 1.569 nan 8.290 nan 0.000 0.696 28 A N -1.552 121.417 122.820 0.248 0.000 2.578 28 A HA 0.570 4.890 4.320 -0.000 0.000 0.255 28 A C -0.247 177.434 177.584 0.162 0.000 1.251 28 A CA 0.386 52.511 52.037 0.146 0.000 0.882 28 A CB 0.587 19.614 19.000 0.045 0.000 1.416 28 A HN 0.214 nan 8.150 nan 0.000 0.462 29 D N 0.396 120.805 120.400 0.014 0.000 2.662 29 D HA 0.131 4.771 4.640 -0.000 0.000 0.228 29 D C -0.735 175.568 176.300 0.005 0.000 1.093 29 D CA -0.040 53.972 54.000 0.021 0.000 1.075 29 D CB -0.658 40.122 40.800 -0.034 0.000 1.122 29 D HN 0.280 nan 8.370 nan 0.000 0.475 30 W N 0.975 122.344 121.300 0.115 0.000 2.129 30 W HA 0.336 4.996 4.660 -0.000 0.000 0.349 30 W C 0.817 177.475 176.519 0.231 0.000 1.279 30 W CA -0.259 57.205 57.345 0.199 0.000 1.306 30 W CB 0.686 30.302 29.460 0.260 0.000 1.140 30 W HN 0.086 nan 8.180 nan 0.000 0.613 31 Q N 1.373 121.486 119.800 0.521 0.000 2.309 31 Q HA 0.283 4.623 4.340 -0.000 0.000 0.273 31 Q C -0.912 175.143 176.000 0.093 0.000 1.040 31 Q CA -1.217 54.755 55.803 0.280 0.000 0.834 31 Q CB 2.748 31.576 28.738 0.150 0.000 1.345 31 Q HN 0.324 nan 8.270 nan 0.000 0.414 32 L N 1.777 122.916 121.223 -0.140 0.000 2.456 32 L HA 0.162 4.502 4.340 -0.000 0.000 0.246 32 L C 0.055 176.810 176.870 -0.193 0.000 1.238 32 L CA 0.853 55.400 54.840 -0.488 0.000 0.826 32 L CB 0.520 42.375 42.059 -0.340 0.000 1.150 32 L HN 0.836 nan 8.230 nan 0.000 0.514 33 L N -0.048 121.073 121.223 -0.171 0.000 3.756 33 L HA 0.407 4.747 4.340 -0.000 0.000 0.396 33 L C -1.113 175.716 176.870 -0.068 0.000 0.950 33 L CA 0.330 55.130 54.840 -0.067 0.000 1.666 33 L CB 0.451 42.510 42.059 0.000 0.000 2.391 33 L HN 0.329 nan 8.230 nan 0.000 0.600 34 V N 0.223 120.087 119.914 -0.083 0.000 3.225 34 V HA 0.532 4.652 4.120 -0.000 0.000 0.293 34 V C -1.495 174.577 176.094 -0.036 0.000 1.405 34 V CA -0.786 61.479 62.300 -0.059 0.000 1.038 34 V CB 2.206 33.990 31.823 -0.064 0.000 1.123 34 V HN 0.142 nan 8.190 nan 0.000 0.447 35 E N 0.781 120.969 120.200 -0.020 0.000 2.287 35 E HA 0.721 5.071 4.350 -0.000 0.000 0.274 35 E C -1.523 175.079 176.600 0.004 0.000 0.896 35 E CA -0.538 55.868 56.400 0.010 0.000 0.788 35 E CB 2.524 32.231 29.700 0.012 0.000 1.244 35 E HN 0.744 nan 8.360 nan 0.000 0.408 36 T N 0.040 114.603 114.554 0.015 0.000 2.886 36 T HA 0.109 4.459 4.350 -0.000 0.000 0.330 36 T C 0.147 174.857 174.700 0.016 0.000 1.488 36 T CA -0.272 61.832 62.100 0.006 0.000 1.054 36 T CB 1.491 70.353 68.868 -0.010 0.000 1.348 36 T HN 0.667 nan 8.240 nan 0.000 0.489 37 S N -0.131 115.573 115.700 0.007 0.000 3.123 37 S HA -0.171 4.299 4.470 -0.000 0.000 0.330 37 S C 1.265 175.876 174.600 0.018 0.000 1.248 37 S CA 1.613 59.816 58.200 0.006 0.000 1.000 37 S CB -2.065 61.134 63.200 -0.001 0.000 1.049 37 S HN 2.738 nan 8.310 nan 0.000 0.658 38 G N -0.437 108.380 108.800 0.029 0.000 2.270 38 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.224 38 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.224 38 G C -0.304 174.637 174.900 0.070 0.000 1.079 38 G CA -0.135 44.991 45.100 0.044 0.000 0.807 38 G HN 1.164 nan 8.290 nan 0.000 0.492 39 I N 0.868 121.483 120.570 0.075 0.000 2.607 39 I HA 0.533 4.703 4.170 -0.000 0.000 0.290 39 I C 0.026 176.217 176.117 0.124 0.000 1.129 39 I CA -0.769 60.597 61.300 0.110 0.000 1.042 39 I CB 2.441 40.490 38.000 0.083 0.000 1.242 39 I HN 0.284 nan 8.210 nan 0.000 0.421 40 S N 5.923 121.756 115.700 0.221 0.000 2.513 40 S HA 0.807 5.277 4.470 -0.000 0.000 0.299 40 S C -0.786 174.002 174.600 0.314 0.000 1.087 40 S CA -0.751 57.588 58.200 0.231 0.000 1.012 40 S CB 2.278 65.663 63.200 0.309 0.000 1.044 40 S HN 0.347 nan 8.310 nan 0.000 0.485 41 I N 2.750 123.403 120.570 0.137 0.000 2.411 41 I HA 0.397 4.567 4.170 -0.000 0.000 0.284 41 I C -1.192 175.020 176.117 0.159 0.000 1.012 41 I CA -0.314 61.105 61.300 0.199 0.000 1.119 41 I CB 0.634 38.690 38.000 0.094 0.000 1.261 41 I HN 0.621 nan 8.210 nan 0.000 0.448 42 Y N 5.384 125.935 120.300 0.419 0.000 2.403 42 Y HA 0.768 5.318 4.550 -0.000 0.000 0.323 42 Y C 0.461 176.792 175.900 0.718 0.000 1.226 42 Y CA -0.751 57.682 58.100 0.555 0.000 1.235 42 Y CB 1.293 40.126 38.460 0.621 0.000 1.248 42 Y HN 0.484 nan 8.280 nan 0.000 0.489 43 R N 1.212 122.144 120.500 0.720 0.000 2.626 43 R HA 0.727 5.067 4.340 -0.000 0.000 0.274 43 R C -2.564 173.547 176.300 -0.316 0.000 1.031 43 R CA -0.939 55.278 56.100 0.196 0.000 0.898 43 R CB 1.305 31.567 30.300 -0.064 0.000 1.222 43 R HN 0.618 nan 8.270 nan 0.000 0.455 44 L N 3.200 123.862 121.223 -0.934 0.000 2.333 44 L HA 0.479 4.819 4.340 -0.000 0.000 0.280 44 L C -1.377 175.038 176.870 -0.758 0.000 1.004 44 L CA -1.000 53.210 54.840 -1.050 0.000 0.820 44 L CB 1.891 42.975 42.059 -1.624 0.000 1.247 44 L HN 0.752 nan 8.230 nan 0.000 0.416 45 L N 4.386 125.167 121.223 -0.737 0.000 2.262 45 L HA 0.429 4.769 4.340 -0.000 0.000 0.288 45 L C -0.552 176.005 176.870 -0.523 0.000 1.035 45 L CA -0.196 54.078 54.840 -0.944 0.000 0.820 45 L CB 0.916 42.393 42.059 -0.971 0.000 1.204 45 L HN 0.653 nan 8.230 nan 0.000 0.424 46 D N 3.579 123.731 120.400 -0.413 0.000 2.342 46 D HA 0.032 4.672 4.640 -0.000 0.000 0.260 46 D C 0.788 176.966 176.300 -0.204 0.000 1.278 46 D CA 0.338 54.193 54.000 -0.241 0.000 0.910 46 D CB 0.848 41.551 40.800 -0.161 0.000 1.079 46 D HN 0.605 nan 8.370 nan 0.000 0.496 47 K N 2.584 122.883 120.400 -0.168 0.000 2.360 47 K HA -0.127 4.193 4.320 -0.000 0.000 0.201 47 K C 1.457 178.011 176.600 -0.077 0.000 1.046 47 K CA 0.878 57.094 56.287 -0.119 0.000 0.945 47 K CB 0.253 32.696 32.500 -0.095 0.000 0.750 47 K HN 0.430 nan 8.250 nan 0.000 0.464 48 K N -0.073 120.285 120.400 -0.070 0.000 2.044 48 K HA -0.066 4.254 4.320 -0.000 0.000 0.204 48 K C 2.318 178.900 176.600 -0.031 0.000 1.049 48 K CA 1.738 57.999 56.287 -0.043 0.000 0.945 48 K CB -0.016 32.461 32.500 -0.039 0.000 0.724 48 K HN 0.225 nan 8.250 nan 0.000 0.440 49 T N -2.958 111.576 114.554 -0.033 0.000 3.054 49 T HA 0.133 4.483 4.350 -0.000 0.000 0.259 49 T C 1.523 176.222 174.700 -0.002 0.000 1.092 49 T CA 0.686 62.783 62.100 -0.005 0.000 1.121 49 T CB 0.304 69.185 68.868 0.022 0.000 0.912 49 T HN 0.359 nan 8.240 nan 0.000 0.489 50 G N 1.336 110.111 108.800 -0.042 0.000 2.159 50 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.256 50 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.256 50 G C -0.003 174.902 174.900 0.007 0.000 0.977 50 G CA 0.320 45.404 45.100 -0.028 0.000 0.652 50 G HN 0.642 nan 8.290 nan 0.000 0.531 51 L N -1.067 120.154 121.223 -0.003 0.000 2.468 51 L HA 0.691 5.031 4.340 -0.000 0.000 0.254 51 L C 0.681 177.519 176.870 -0.053 0.000 1.171 51 L CA -0.985 53.924 54.840 0.115 0.000 0.809 51 L CB 0.488 42.694 42.059 0.245 0.000 1.155 51 L HN 0.081 nan 8.230 nan 0.000 0.473 52 Y N -0.547 119.789 120.300 0.060 0.000 2.598 52 Y HA 0.441 4.990 4.550 -0.000 0.000 0.340 52 Y C -0.358 175.548 175.900 0.010 0.000 1.038 52 Y CA -0.729 57.298 58.100 -0.123 0.000 1.100 52 Y CB 1.971 40.201 38.460 -0.384 0.000 1.281 52 Y HN 0.438 nan 8.280 nan 0.000 0.488 53 E N 0.788 120.943 120.200 -0.075 0.000 2.246 53 E HA 0.429 4.779 4.350 -0.000 0.000 0.266 53 E C -1.948 174.719 176.600 0.112 0.000 0.880 53 E CA -0.491 55.995 56.400 0.144 0.000 0.762 53 E CB 1.104 30.856 29.700 0.088 0.000 1.180 53 E HN 0.487 nan 8.360 nan 0.000 0.416 54 Y N 1.960 122.505 120.300 0.407 0.000 2.528 54 Y HA 0.557 5.107 4.550 -0.000 0.000 0.335 54 Y C -0.048 176.089 175.900 0.394 0.000 1.093 54 Y CA -0.823 57.546 58.100 0.448 0.000 1.134 54 Y CB 1.888 40.458 38.460 0.184 0.000 1.253 54 Y HN 0.265 nan 8.280 nan 0.000 0.478 55 K N 1.120 121.818 120.400 0.497 0.000 2.513 55 K HA 0.709 5.029 4.320 -0.000 0.000 0.251 55 K C -2.038 174.496 176.600 -0.110 0.000 0.939 55 K CA -0.585 55.714 56.287 0.020 0.000 0.793 55 K CB 2.162 34.492 32.500 -0.284 0.000 1.241 55 K HN 0.427 nan 8.250 nan 0.000 0.431 56 V N 4.219 123.831 119.914 -0.505 0.000 2.656 56 V HA 0.648 4.768 4.120 -0.000 0.000 0.307 56 V C -1.069 174.646 176.094 -0.632 0.000 1.051 56 V CA -0.799 61.281 62.300 -0.366 0.000 0.893 56 V CB 1.209 32.925 31.823 -0.179 0.000 0.999 56 V HN 0.586 nan 8.190 nan 0.000 0.426 57 F N 0.947 120.994 119.950 0.162 0.000 2.650 57 F HA 1.023 5.550 4.527 -0.000 0.000 0.320 57 F C 0.587 176.457 175.800 0.117 0.000 1.091 57 F CA -0.411 57.687 58.000 0.163 0.000 0.962 57 F CB 2.098 41.189 39.000 0.151 0.000 1.363 57 F HN 0.907 nan 8.300 nan 0.000 0.482 58 G N -0.379 108.604 108.800 0.305 0.000 2.369 58 G HA2 0.440 4.400 3.960 -0.000 0.000 0.293 58 G HA3 0.440 4.400 3.960 -0.000 0.000 0.293 58 G C -2.602 172.372 174.900 0.123 0.000 1.301 58 G CA -0.693 44.518 45.100 0.184 0.000 0.913 58 G HN 0.732 nan 8.290 nan 0.000 0.540 59 V N -0.051 119.913 119.914 0.084 0.000 2.925 59 V HA 0.727 4.847 4.120 -0.000 0.000 0.311 59 V C -0.429 175.687 176.094 0.038 0.000 1.104 59 V CA -0.692 61.642 62.300 0.057 0.000 0.954 59 V CB 1.966 33.818 31.823 0.048 0.000 1.022 59 V HN 0.747 nan 8.190 nan 0.000 0.427 60 L N 3.213 124.449 121.223 0.022 0.000 2.417 60 L HA 0.513 4.853 4.340 -0.000 0.000 0.259 60 L C -0.373 176.494 176.870 -0.005 0.000 1.023 60 L CA -0.552 54.290 54.840 0.004 0.000 0.901 60 L CB 1.513 43.569 42.059 -0.006 0.000 1.227 60 L HN 0.607 nan 8.230 nan 0.000 0.454 61 E N 1.804 122.002 120.200 -0.004 0.000 2.392 61 E HA 0.159 4.508 4.350 -0.000 0.000 0.259 61 E C 0.080 176.668 176.600 -0.021 0.000 1.108 61 E CA 0.119 56.514 56.400 -0.008 0.000 0.916 61 E CB 0.340 30.037 29.700 -0.004 0.000 0.989 61 E HN 0.450 nan 8.360 nan 0.000 0.432 62 D N -0.789 119.597 120.400 -0.022 0.000 3.059 62 D HA -0.166 4.474 4.640 -0.000 0.000 0.208 62 D C -0.828 175.443 176.300 -0.047 0.000 1.079 62 D CA 0.529 54.510 54.000 -0.032 0.000 0.986 62 D CB -1.726 39.053 40.800 -0.036 0.000 1.090 62 D HN 0.291 nan 8.370 nan 0.000 0.428 63 C N 2.236 121.508 119.300 -0.047 0.000 2.409 63 C HA 0.343 4.803 4.460 -0.000 0.000 0.297 63 C C 0.579 175.530 174.990 -0.064 0.000 1.083 63 C CA -0.584 58.394 59.018 -0.067 0.000 1.515 63 C CB 0.254 27.953 27.740 -0.069 0.000 1.869 63 C HN 0.200 nan 8.230 nan 0.000 0.413 64 S N 5.263 120.923 115.700 -0.066 0.000 2.737 64 S HA -0.020 4.450 4.470 -0.000 0.000 0.315 64 S C -1.302 173.237 174.600 -0.102 0.000 1.236 64 S CA -0.131 58.033 58.200 -0.061 0.000 1.093 64 S CB 0.402 63.571 63.200 -0.052 0.000 0.832 64 S HN 0.585 nan 8.310 nan 0.000 0.507 65 P HA -0.192 nan 4.420 nan 0.000 0.218 65 P C 1.839 178.880 177.300 -0.432 0.000 1.152 65 P CA 1.237 64.252 63.100 -0.141 0.000 0.857 65 P CB 0.038 31.747 31.700 0.015 0.000 0.787 66 T N -1.857 112.505 114.554 -0.320 0.000 2.777 66 T HA -0.086 4.264 4.350 -0.000 0.000 0.266 66 T C 1.693 176.244 174.700 -0.248 0.000 1.040 66 T CA 0.895 62.782 62.100 -0.354 0.000 1.141 66 T CB -0.729 68.102 68.868 -0.061 0.000 0.868 66 T HN -0.091 nan 8.240 nan 0.000 0.444 67 L N 0.316 121.432 121.223 -0.178 0.000 1.961 67 L HA -0.024 4.316 4.340 -0.000 0.000 0.210 67 L C 2.609 179.334 176.870 -0.243 0.000 1.072 67 L CA 1.287 56.009 54.840 -0.197 0.000 0.749 67 L CB -0.824 41.121 42.059 -0.190 0.000 0.889 67 L HN 0.305 nan 8.230 nan 0.000 0.432 68 L N 0.390 121.494 121.223 -0.198 0.000 2.030 68 L HA -0.313 4.027 4.340 -0.000 0.000 0.222 68 L C 2.635 179.475 176.870 -0.049 0.000 1.082 68 L CA 2.363 57.130 54.840 -0.122 0.000 0.785 68 L CB -0.829 41.169 42.059 -0.103 0.000 0.895 68 L HN 0.265 nan 8.230 nan 0.000 0.439 69 A N -1.174 121.568 122.820 -0.130 0.000 1.858 69 A HA -0.237 4.082 4.320 -0.000 0.000 0.216 69 A C 1.982 179.610 177.584 0.072 0.000 1.190 69 A CA 1.931 53.944 52.037 -0.041 0.000 0.617 69 A CB -0.961 17.938 19.000 -0.168 0.000 0.827 69 A HN 0.560 nan 8.150 nan 0.000 0.443 70 D N 0.143 120.542 120.400 -0.002 0.000 2.092 70 D HA -0.146 4.494 4.640 -0.000 0.000 0.193 70 D C 1.764 178.109 176.300 0.076 0.000 0.994 70 D CA 1.342 55.381 54.000 0.065 0.000 0.828 70 D CB -0.463 40.381 40.800 0.074 0.000 0.963 70 D HN 0.509 nan 8.370 nan 0.000 0.450 71 I N -0.370 120.136 120.570 -0.106 0.000 2.423 71 I HA -0.231 3.939 4.170 -0.000 0.000 0.254 71 I C 1.270 177.537 176.117 0.250 0.000 1.151 71 I CA 0.433 61.697 61.300 -0.059 0.000 1.421 71 I CB -0.195 37.670 38.000 -0.224 0.000 1.079 71 I HN 0.026 nan 8.210 nan 0.000 0.431 75 S N 1.361 117.120 115.700 0.098 0.000 2.354 75 S HA -0.159 4.311 4.470 -0.000 0.000 0.219 75 S C 1.276 175.885 174.600 0.015 0.000 1.035 75 S CA 1.260 59.445 58.200 -0.024 0.000 1.037 75 S CB -0.047 63.119 63.200 -0.057 0.000 0.956 75 S HN 0.523 nan 8.310 nan 0.000 0.428 76 D N -0.129 120.313 120.400 0.070 0.000 2.248 76 D HA -0.183 4.457 4.640 -0.000 0.000 0.191 76 D C 1.541 177.928 176.300 0.145 0.000 1.013 76 D CA 1.556 55.607 54.000 0.086 0.000 0.883 76 D CB -0.312 40.552 40.800 0.106 0.000 0.915 76 D HN 0.553 nan 8.370 nan 0.000 0.448 77 Y N 0.425 120.796 120.300 0.119 0.000 2.231 77 Y HA -0.030 4.520 4.550 -0.000 0.000 0.294 77 Y C 2.360 178.399 175.900 0.232 0.000 1.120 77 Y CA 1.119 59.367 58.100 0.248 0.000 1.141 77 Y CB -0.129 38.568 38.460 0.395 0.000 1.022 77 Y HN -0.247 nan 8.280 nan 0.000 0.523 78 R N 1.469 122.089 120.500 0.201 0.000 2.103 78 R HA -0.168 4.171 4.340 -0.000 0.000 0.242 78 R C 2.068 177.972 176.300 -0.660 0.000 1.142 78 R CA 1.992 57.869 56.100 -0.371 0.000 0.960 78 R CB -0.538 29.655 30.300 -0.179 0.000 0.858 78 R HN 0.288 nan 8.270 nan 0.000 0.439 79 K N -0.000 120.176 120.400 -0.373 0.000 2.063 79 K HA -0.225 4.094 4.320 -0.000 0.000 0.208 79 K C 2.125 178.555 176.600 -0.283 0.000 1.048 79 K CA 1.844 57.928 56.287 -0.339 0.000 0.928 79 K CB -0.150 32.225 32.500 -0.209 0.000 0.713 79 K HN 0.421 nan 8.250 nan 0.000 0.442 80 Q N -0.037 119.633 119.800 -0.217 0.000 2.124 80 Q HA -0.167 4.173 4.340 -0.000 0.000 0.202 80 Q C 1.590 177.524 176.000 -0.109 0.000 0.977 80 Q CA 1.645 57.367 55.803 -0.135 0.000 0.850 80 Q CB 0.087 28.779 28.738 -0.077 0.000 0.901 80 Q HN 0.602 nan 8.270 nan 0.000 0.429 81 W N -0.857 120.288 121.300 -0.258 0.000 2.868 81 W HA 0.293 4.953 4.660 -0.000 0.000 0.320 81 W C -0.216 176.259 176.519 -0.072 0.000 1.076 81 W CA -0.370 56.853 57.345 -0.203 0.000 1.576 81 W CB -0.072 29.194 29.460 -0.323 0.000 1.030 81 W HN -0.065 nan 8.180 nan 0.000 0.558 82 D N 3.264 123.281 120.400 -0.639 0.000 2.453 82 D HA -0.020 4.620 4.640 -0.000 0.000 0.223 82 D C 1.597 177.835 176.300 -0.103 0.000 1.183 82 D CA 0.245 53.993 54.000 -0.419 0.000 0.933 82 D CB 0.818 41.248 40.800 -0.615 0.000 1.038 82 D HN 0.196 nan 8.370 nan 0.000 0.513 83 Q N 2.816 122.597 119.800 -0.031 0.000 2.421 83 Q HA -0.255 4.085 4.340 -0.000 0.000 0.215 83 Q C 0.070 175.826 176.000 -0.406 0.000 0.994 83 Q CA 1.592 57.258 55.803 -0.227 0.000 0.909 83 Q CB 0.002 28.553 28.738 -0.311 0.000 0.920 83 Q HN 0.633 nan 8.270 nan 0.000 0.451 84 Y N -1.232 119.100 120.300 0.052 0.000 2.485 84 Y HA 0.269 4.819 4.550 -0.000 0.000 0.260 84 Y C -0.113 175.824 175.900 0.062 0.000 1.173 84 Y CA -0.499 57.629 58.100 0.045 0.000 1.252 84 Y CB 1.032 39.507 38.460 0.026 0.000 1.123 84 Y HN -0.158 nan 8.280 nan 0.000 0.524 85 V N 1.480 121.453 119.914 0.098 0.000 2.348 85 V HA 0.146 4.266 4.120 -0.000 0.000 0.270 85 V C 0.893 176.966 176.094 -0.035 0.000 1.037 85 V CA -0.473 61.831 62.300 0.006 0.000 0.872 85 V CB 1.464 33.137 31.823 -0.250 0.000 1.002 85 V HN 0.095 nan 8.190 nan 0.000 0.464 86 K N 4.187 124.605 120.400 0.031 0.000 2.078 86 K HA 0.103 4.423 4.320 -0.000 0.000 0.203 86 K C 0.644 177.260 176.600 0.027 0.000 1.043 86 K CA 1.114 57.427 56.287 0.043 0.000 0.960 86 K CB 0.273 32.836 32.500 0.105 0.000 0.761 86 K HN 0.641 nan 8.250 nan 0.000 0.448 87 E N -0.781 119.443 120.200 0.040 0.000 2.356 87 E HA 0.573 4.923 4.350 -0.000 0.000 0.275 87 E C -2.104 174.483 176.600 -0.021 0.000 0.904 87 E CA -0.822 55.636 56.400 0.098 0.000 0.757 87 E CB 1.436 31.319 29.700 0.305 0.000 1.232 87 E HN 0.041 nan 8.360 nan 0.000 0.442 88 L N 4.478 125.711 121.223 0.018 0.000 2.705 88 L HA 0.646 4.985 4.340 -0.000 0.000 0.260 88 L C -2.234 174.689 176.870 0.088 0.000 0.921 88 L CA -0.368 54.374 54.840 -0.162 0.000 0.948 88 L CB 1.239 42.921 42.059 -0.630 0.000 1.427 88 L HN 0.639 nan 8.230 nan 0.000 0.432 89 Y N 1.261 121.563 120.300 0.003 0.000 2.604 89 Y HA 0.783 5.333 4.550 -0.000 0.000 0.331 89 Y C -1.410 174.507 175.900 0.029 0.000 1.158 89 Y CA -0.968 57.137 58.100 0.009 0.000 1.056 89 Y CB 1.130 39.604 38.460 0.023 0.000 1.330 89 Y HN 0.633 nan 8.280 nan 0.000 0.457 90 E N 2.168 122.481 120.200 0.189 0.000 2.235 90 E HA 0.565 4.915 4.350 -0.000 0.000 0.265 90 E C -1.414 175.290 176.600 0.174 0.000 0.940 90 E CA -1.253 55.206 56.400 0.098 0.000 0.819 90 E CB 2.473 32.213 29.700 0.067 0.000 1.206 90 E HN 0.645 nan 8.360 nan 0.000 0.409 91 Q N 0.641 120.509 119.800 0.112 0.000 2.435 91 Q HA 0.394 4.734 4.340 -0.000 0.000 0.282 91 Q C -1.179 174.866 176.000 0.074 0.000 1.020 91 Q CA -1.040 54.831 55.803 0.113 0.000 0.820 91 Q CB 1.660 30.486 28.738 0.147 0.000 1.436 91 Q HN 0.197 nan 8.270 nan 0.000 0.395 92 E N 1.077 121.317 120.200 0.067 0.000 2.200 92 E HA 0.330 4.680 4.350 -0.000 0.000 0.283 92 E C -1.250 175.379 176.600 0.049 0.000 1.015 92 E CA -0.300 56.134 56.400 0.056 0.000 0.819 92 E CB 1.776 31.507 29.700 0.052 0.000 1.081 92 E HN 0.639 nan 8.360 nan 0.000 0.397 93 C N 5.427 124.754 119.300 0.044 0.000 2.344 93 C HA 0.365 4.825 4.460 -0.000 0.000 0.326 93 C C 0.592 175.601 174.990 0.031 0.000 1.201 93 C CA -0.349 58.691 59.018 0.037 0.000 1.410 93 C CB -1.889 25.872 27.740 0.036 0.000 2.070 93 C HN 1.038 nan 8.230 nan 0.000 0.445 94 N N 2.713 121.429 118.700 0.028 0.000 1.245 94 N HA -0.224 4.516 4.740 -0.000 0.000 0.143 94 N C 0.903 176.431 175.510 0.031 0.000 0.849 94 N CA 1.306 54.371 53.050 0.025 0.000 0.956 94 N CB -1.363 37.135 38.487 0.019 0.000 1.198 94 N HN 0.817 nan 8.380 nan 0.000 0.541 95 G N 0.297 109.116 108.800 0.032 0.000 2.986 95 G HA2 0.159 4.119 3.960 -0.000 0.000 0.213 95 G HA3 0.159 4.119 3.960 -0.000 0.000 0.213 95 G C -0.181 174.750 174.900 0.053 0.000 1.156 95 G CA 0.282 45.406 45.100 0.041 0.000 0.763 95 G HN 0.450 nan 8.290 nan 0.000 0.547 96 E N 0.086 120.316 120.200 0.049 0.000 2.227 96 E HA 0.416 4.766 4.350 -0.000 0.000 0.268 96 E C -0.780 175.862 176.600 0.070 0.000 0.990 96 E CA -0.525 55.915 56.400 0.067 0.000 0.856 96 E CB 1.347 31.076 29.700 0.048 0.000 1.159 96 E HN -0.119 nan 8.360 nan 0.000 0.401 97 T N 1.704 116.316 114.554 0.096 0.000 2.723 97 T HA 0.218 4.568 4.350 -0.000 0.000 0.297 97 T C -0.291 174.447 174.700 0.063 0.000 0.925 97 T CA -0.415 61.737 62.100 0.086 0.000 1.030 97 T CB 0.083 69.018 68.868 0.112 0.000 0.905 97 T HN 0.100 nan 8.240 nan 0.000 0.502 98 V N 4.824 124.753 119.914 0.025 0.000 2.472 98 V HA 0.447 4.567 4.120 -0.000 0.000 0.290 98 V C 0.218 176.238 176.094 -0.125 0.000 1.037 98 V CA -0.765 61.518 62.300 -0.029 0.000 0.908 98 V CB 1.678 33.502 31.823 0.001 0.000 0.985 98 V HN 0.592 nan 8.190 nan 0.000 0.454 99 V N 4.529 124.239 119.914 -0.340 0.000 2.513 99 V HA 0.430 4.550 4.120 -0.000 0.000 0.299 99 V C -0.935 174.897 176.094 -0.438 0.000 1.035 99 V CA -0.772 61.238 62.300 -0.484 0.000 0.889 99 V CB 1.660 32.993 31.823 -0.816 0.000 0.988 99 V HN 0.780 nan 8.190 nan 0.000 0.440 100 Y N 4.072 124.095 120.300 -0.462 0.000 2.352 100 Y HA 0.680 5.230 4.550 -0.000 0.000 0.339 100 Y C -1.182 174.640 175.900 -0.129 0.000 0.992 100 Y CA -0.942 56.943 58.100 -0.358 0.000 1.100 100 Y CB 1.565 39.545 38.460 -0.799 0.000 1.192 100 Y HN 0.718 nan 8.280 nan 0.000 0.458 101 W N 7.667 128.406 121.300 -0.934 0.000 3.097 101 W HA 0.388 5.048 4.660 -0.000 0.000 0.335 101 W C -1.806 174.362 176.519 -0.586 0.000 1.114 101 W CA -0.905 56.119 57.345 -0.534 0.000 1.231 101 W CB 2.095 31.436 29.460 -0.197 0.000 1.388 101 W HN 0.746 nan 8.180 nan 0.000 0.485 102 E N 3.568 123.800 120.200 0.054 0.000 2.187 102 E HA 0.513 4.863 4.350 -0.000 0.000 0.268 102 E C -1.447 175.367 176.600 0.357 0.000 0.896 102 E CA -0.463 56.037 56.400 0.167 0.000 0.766 102 E CB 2.186 31.994 29.700 0.180 0.000 1.142 102 E HN 0.150 nan 8.360 nan 0.000 0.408 103 V N 4.903 125.022 119.914 0.343 0.000 2.398 103 V HA 0.242 4.362 4.120 -0.000 0.000 0.286 103 V C -0.113 176.197 176.094 0.359 0.000 1.026 103 V CA -0.818 61.689 62.300 0.346 0.000 0.868 103 V CB 1.494 33.505 31.823 0.312 0.000 0.982 103 V HN 0.635 nan 8.190 nan 0.000 0.443 104 K N 4.505 125.073 120.400 0.279 0.000 2.378 104 K HA 0.289 4.609 4.320 -0.000 0.000 0.288 104 K C -1.277 175.436 176.600 0.188 0.000 1.057 104 K CA 0.072 56.502 56.287 0.239 0.000 0.971 104 K CB 0.257 32.853 32.500 0.160 0.000 0.975 104 K HN 0.495 nan 8.250 nan 0.000 0.475 105 Y N 2.877 123.213 120.300 0.060 0.000 2.377 105 Y HA 0.252 4.802 4.550 -0.000 0.000 0.339 105 Y C -1.910 174.011 175.900 0.035 0.000 1.011 105 Y CA -2.825 55.281 58.100 0.010 0.000 1.093 105 Y CB 0.980 39.430 38.460 -0.015 0.000 1.201 105 Y HN 0.510 nan 8.280 nan 0.000 0.455 106 P HA -0.029 nan 4.420 nan 0.000 0.264 106 P C -0.675 176.737 177.300 0.186 0.000 1.193 106 P CA 0.065 63.232 63.100 0.111 0.000 0.763 106 P CB 0.239 32.018 31.700 0.132 0.000 0.810 107 F N 4.883 124.870 119.950 0.062 0.000 2.471 107 F HA 0.268 4.795 4.527 -0.000 0.000 0.353 107 F C -1.404 174.433 175.800 0.062 0.000 1.113 107 F CA -1.440 56.595 58.000 0.059 0.000 1.262 107 F CB -0.160 38.858 39.000 0.029 0.000 1.146 107 F HN 0.365 nan 8.300 nan 0.000 0.578 111 N N 0.973 119.669 118.700 -0.006 0.000 2.240 111 N HA 0.431 5.170 4.740 -0.000 0.000 0.250 111 N C -0.080 175.296 175.510 -0.223 0.000 1.316 111 N CA 0.008 53.081 53.050 0.038 0.000 0.894 111 N CB 0.100 38.676 38.487 0.147 0.000 1.101 111 N HN 0.472 nan 8.380 nan 0.000 0.491 112 R N -0.244 120.181 120.500 -0.125 0.000 2.686 112 R HA 0.368 4.708 4.340 -0.000 0.000 0.283 112 R C -1.430 174.881 176.300 0.017 0.000 0.978 112 R CA -0.699 55.285 56.100 -0.193 0.000 0.897 112 R CB 1.205 31.346 30.300 -0.265 0.000 1.192 112 R HN 0.699 nan 8.270 nan 0.000 0.457 113 D N 0.876 121.227 120.400 -0.082 0.000 2.575 113 D HA 0.332 4.972 4.640 -0.000 0.000 0.236 113 D C -1.078 175.165 176.300 -0.094 0.000 1.075 113 D CA -0.475 53.533 54.000 0.013 0.000 0.860 113 D CB 1.018 41.851 40.800 0.056 0.000 1.475 113 D HN 0.246 nan 8.370 nan 0.000 0.474 114 Y N -0.108 120.070 120.300 -0.203 0.000 2.485 114 Y HA 0.592 5.142 4.550 -0.000 0.000 0.345 114 Y C -0.168 175.768 175.900 0.061 0.000 0.998 114 Y CA -1.308 56.756 58.100 -0.059 0.000 1.059 114 Y CB 2.401 40.768 38.460 -0.156 0.000 1.234 114 Y HN 0.217 nan 8.280 nan 0.000 0.461 115 V N 4.365 124.486 119.914 0.346 0.000 2.483 115 V HA 0.583 4.703 4.120 -0.000 0.000 0.297 115 V C -1.276 175.049 176.094 0.386 0.000 1.027 115 V CA -0.932 61.523 62.300 0.259 0.000 0.855 115 V CB 0.896 32.844 31.823 0.208 0.000 0.995 115 V HN 0.743 nan 8.190 nan 0.000 0.424 116 Y N 2.738 123.161 120.300 0.205 0.000 2.656 116 Y HA 0.766 5.316 4.550 -0.000 0.000 0.334 116 Y C -1.557 174.475 175.900 0.220 0.000 1.179 116 Y CA -1.551 56.698 58.100 0.249 0.000 1.050 116 Y CB 1.455 40.164 38.460 0.416 0.000 1.308 116 Y HN 0.371 nan 8.280 nan 0.000 0.456 117 L N 3.574 125.034 121.223 0.394 0.000 2.265 117 L HA 0.572 4.912 4.340 -0.000 0.000 0.288 117 L C -0.069 177.172 176.870 0.618 0.000 1.058 117 L CA -0.390 54.644 54.840 0.323 0.000 0.809 117 L CB 1.235 43.348 42.059 0.089 0.000 1.179 117 L HN 0.720 nan 8.230 nan 0.000 0.429 118 R N 3.457 124.252 120.500 0.492 0.000 2.514 118 R HA 0.545 4.885 4.340 -0.000 0.000 0.301 118 R C -1.112 175.430 176.300 0.403 0.000 0.962 118 R CA -0.467 55.913 56.100 0.468 0.000 0.882 118 R CB 1.519 32.074 30.300 0.424 0.000 1.143 118 R HN 0.616 nan 8.270 nan 0.000 0.452 119 Q N 3.093 123.046 119.800 0.254 0.000 2.281 119 Q HA 0.258 4.598 4.340 -0.000 0.000 0.263 119 Q C -1.731 174.414 176.000 0.241 0.000 0.989 119 Q CA -0.811 55.166 55.803 0.289 0.000 0.852 119 Q CB 1.879 30.916 28.738 0.498 0.000 1.337 119 Q HN 0.673 nan 8.270 nan 0.000 0.418 120 R N 2.784 123.461 120.500 0.296 0.000 2.732 120 R HA 0.667 5.007 4.340 -0.000 0.000 0.278 120 R C -1.170 175.274 176.300 0.240 0.000 0.976 120 R CA -0.479 55.787 56.100 0.276 0.000 0.963 120 R CB 1.502 31.923 30.300 0.201 0.000 1.150 120 R HN 0.567 nan 8.270 nan 0.000 0.478 121 R N 2.316 122.908 120.500 0.154 0.000 2.522 121 R HA 0.201 4.541 4.340 -0.000 0.000 0.283 121 R C -1.639 174.582 176.300 -0.131 0.000 1.074 121 R CA -0.824 55.204 56.100 -0.120 0.000 0.925 121 R CB 2.040 31.966 30.300 -0.623 0.000 1.205 121 R HN 0.727 nan 8.270 nan 0.000 0.436 122 D N 4.535 124.848 120.400 -0.145 0.000 2.313 122 D HA 0.266 4.905 4.640 -0.000 0.000 0.239 122 D C 0.241 176.381 176.300 -0.268 0.000 1.142 122 D CA -0.126 53.748 54.000 -0.211 0.000 0.847 122 D CB 1.569 42.271 40.800 -0.164 0.000 1.082 122 D HN 0.225 nan 8.370 nan 0.000 0.480 123 L N 1.825 122.845 121.223 -0.338 0.000 2.357 123 L HA 0.332 4.672 4.340 -0.000 0.000 0.273 123 L C 0.824 177.567 176.870 -0.212 0.000 1.080 123 L CA -0.713 53.898 54.840 -0.382 0.000 0.803 123 L CB 1.145 42.803 42.059 -0.669 0.000 1.174 123 L HN 0.169 nan 8.230 nan 0.000 0.443 127 G N 1.721 110.546 108.800 0.042 0.000 2.273 127 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.280 127 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.280 127 G C -0.083 174.828 174.900 0.019 0.000 1.047 127 G CA 0.463 45.579 45.100 0.026 0.000 0.869 127 G HN 0.134 nan 8.290 nan 0.000 0.502 128 R N -0.323 120.189 120.500 0.019 0.000 2.513 128 R HA 0.328 4.668 4.340 -0.000 0.000 0.301 128 R C -0.297 175.978 176.300 -0.042 0.000 0.968 128 R CA -1.008 55.093 56.100 0.002 0.000 0.872 128 R CB 1.112 31.422 30.300 0.018 0.000 1.177 128 R HN -0.041 nan 8.270 nan 0.000 0.444 129 K N 4.018 124.373 120.400 -0.076 0.000 2.316 129 K HA 0.280 4.600 4.320 -0.000 0.000 0.289 129 K C -0.092 176.359 176.600 -0.248 0.000 1.070 129 K CA 0.062 56.224 56.287 -0.208 0.000 0.928 129 K CB 0.585 32.960 32.500 -0.209 0.000 1.039 129 K HN 0.562 nan 8.250 nan 0.000 0.480 130 I N 5.107 125.502 120.570 -0.291 0.000 2.502 130 I HA 0.089 4.259 4.170 -0.000 0.000 0.276 130 I C 0.188 176.171 176.117 -0.223 0.000 1.057 130 I CA -0.618 60.575 61.300 -0.177 0.000 1.163 130 I CB 0.606 38.541 38.000 -0.109 0.000 1.288 130 I HN 0.351 nan 8.210 nan 0.000 0.479 131 H N 5.503 124.546 119.070 -0.046 0.000 3.138 131 H HA 0.184 4.740 4.556 -0.000 0.000 0.275 131 H C -0.345 174.952 175.328 -0.050 0.000 0.997 131 H CA -0.017 56.005 56.048 -0.044 0.000 1.460 131 H CB 0.773 30.516 29.762 -0.031 0.000 1.524 131 H HN 0.191 nan 8.280 nan 0.000 0.532 132 V N 6.167 126.103 119.914 0.037 0.000 2.540 132 V HA 0.305 4.425 4.120 -0.000 0.000 0.302 132 V C 0.081 176.215 176.094 0.065 0.000 1.035 132 V CA -0.727 61.590 62.300 0.029 0.000 0.873 132 V CB 1.562 33.404 31.823 0.032 0.000 0.992 132 V HN 0.450 nan 8.190 nan 0.000 0.428 133 I N 5.188 125.731 120.570 -0.046 0.000 2.608 133 I HA 0.598 4.768 4.170 -0.000 0.000 0.295 133 I C -0.471 175.512 176.117 -0.222 0.000 1.049 133 I CA -0.341 60.928 61.300 -0.052 0.000 1.063 133 I CB 1.936 39.941 38.000 0.008 0.000 1.248 133 I HN 0.366 nan 8.210 nan 0.000 0.424 134 L N 4.266 125.255 121.223 -0.391 0.000 2.354 134 L HA 0.960 5.300 4.340 -0.000 0.000 0.269 134 L C -0.443 176.152 176.870 -0.459 0.000 1.005 134 L CA -0.842 53.602 54.840 -0.661 0.000 0.819 134 L CB 2.026 43.238 42.059 -1.412 0.000 1.311 134 L HN 0.746 nan 8.230 nan 0.000 0.423 135 A N 2.684 125.305 122.820 -0.332 0.000 2.381 135 A HA 0.809 5.129 4.320 -0.000 0.000 0.299 135 A C -1.023 176.484 177.584 -0.129 0.000 1.049 135 A CA -0.540 51.445 52.037 -0.087 0.000 0.715 135 A CB 1.660 20.534 19.000 -0.209 0.000 1.222 135 A HN 0.759 nan 8.150 nan 0.000 0.428 136 R N 1.618 122.275 120.500 0.262 0.000 2.673 136 R HA 0.601 4.941 4.340 -0.000 0.000 0.281 136 R C -0.699 175.766 176.300 0.276 0.000 0.991 136 R CA -0.269 55.943 56.100 0.187 0.000 0.896 136 R CB 1.980 32.484 30.300 0.340 0.000 1.201 136 R HN 0.701 nan 8.270 nan 0.000 0.457 137 S N 1.226 117.056 115.700 0.217 0.000 2.565 137 S HA 0.338 4.808 4.470 -0.000 0.000 0.276 137 S C -0.459 174.262 174.600 0.200 0.000 1.326 137 S CA 0.179 58.569 58.200 0.316 0.000 1.045 137 S CB 1.165 64.529 63.200 0.273 0.000 0.918 137 S HN 0.602 nan 8.310 nan 0.000 0.505 138 T N 1.428 116.098 114.554 0.193 0.000 2.654 138 T HA 0.739 5.089 4.350 -0.000 0.000 0.289 138 T C -1.031 173.730 174.700 0.102 0.000 1.062 138 T CA -0.276 61.892 62.100 0.113 0.000 1.041 138 T CB 1.189 70.107 68.868 0.083 0.000 1.417 138 T HN 0.796 nan 8.240 nan 0.000 0.510 142 Q N 0.212 120.025 119.800 0.020 0.000 2.436 142 Q HA 0.188 4.528 4.340 -0.000 0.000 0.209 142 Q C 0.886 176.897 176.000 0.017 0.000 0.965 142 Q CA 0.774 56.587 55.803 0.016 0.000 0.910 142 Q CB 0.308 29.057 28.738 0.018 0.000 0.980 142 Q HN 0.326 nan 8.270 nan 0.000 0.491 143 L N 1.433 122.671 121.223 0.026 0.000 2.709 143 L HA 0.486 4.826 4.340 -0.000 0.000 0.236 143 L C 0.022 176.912 176.870 0.034 0.000 1.266 143 L CA -0.777 54.078 54.840 0.025 0.000 0.987 143 L CB -0.005 42.078 42.059 0.040 0.000 1.306 143 L HN 0.203 nan 8.230 nan 0.000 0.467 144 G N 0.632 109.446 108.800 0.024 0.000 2.611 144 G HA2 0.146 4.106 3.960 -0.000 0.000 0.273 144 G HA3 0.146 4.106 3.960 -0.000 0.000 0.273 144 G C -0.183 174.739 174.900 0.037 0.000 1.305 144 G CA -0.456 44.661 45.100 0.028 0.000 1.010 144 G HN 0.526 nan 8.290 nan 0.000 0.509 145 E N -0.694 119.526 120.200 0.033 0.000 2.409 145 E HA 0.262 4.612 4.350 -0.000 0.000 0.257 145 E C 0.153 176.774 176.600 0.035 0.000 1.150 145 E CA 0.397 56.820 56.400 0.038 0.000 0.942 145 E CB 0.608 30.319 29.700 0.019 0.000 0.979 145 E HN 0.287 nan 8.360 nan 0.000 0.447 146 R N 0.315 120.842 120.500 0.045 0.000 2.778 146 R HA 0.392 4.732 4.340 -0.000 0.000 0.277 146 R C -0.789 175.528 176.300 0.029 0.000 0.977 146 R CA -0.690 55.435 56.100 0.042 0.000 0.950 146 R CB 1.874 32.217 30.300 0.072 0.000 1.165 146 R HN 0.315 nan 8.270 nan 0.000 0.474 147 S N 0.339 116.054 115.700 0.025 0.000 2.513 147 S HA 0.446 4.916 4.470 -0.000 0.000 0.276 147 S C 0.898 175.515 174.600 0.027 0.000 1.254 147 S CA 0.640 58.852 58.200 0.019 0.000 1.053 147 S CB 1.410 64.620 63.200 0.016 0.000 0.958 147 S HN 0.913 nan 8.310 nan 0.000 0.491 148 G N 2.357 111.170 108.800 0.020 0.000 2.345 148 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.218 148 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.218 148 G C -0.043 174.868 174.900 0.018 0.000 1.058 148 G CA -0.038 45.080 45.100 0.030 0.000 0.632 148 G HN 0.749 nan 8.290 nan 0.000 0.508 149 V N 2.554 122.482 119.914 0.022 0.000 2.427 149 V HA 0.576 4.696 4.120 -0.000 0.000 0.286 149 V C 0.715 176.790 176.094 -0.031 0.000 1.034 149 V CA -0.622 61.684 62.300 0.011 0.000 0.893 149 V CB 1.677 33.544 31.823 0.074 0.000 0.982 149 V HN 0.353 nan 8.190 nan 0.000 0.452 150 I N 4.823 125.332 120.570 -0.101 0.000 2.363 150 I HA 0.278 4.448 4.170 -0.000 0.000 0.292 150 I C 0.631 176.648 176.117 -0.166 0.000 1.075 150 I CA -0.344 60.871 61.300 -0.141 0.000 1.333 150 I CB 0.622 38.493 38.000 -0.215 0.000 1.415 150 I HN 0.530 nan 8.210 nan 0.000 0.502 151 R N 6.683 127.113 120.500 -0.116 0.000 2.288 151 R HA 0.202 4.542 4.340 -0.000 0.000 0.330 151 R C -1.076 175.096 176.300 -0.215 0.000 1.069 151 R CA -0.232 55.791 56.100 -0.128 0.000 0.941 151 R CB 0.145 30.423 30.300 -0.036 0.000 0.998 151 R HN 0.418 nan 8.270 nan 0.000 0.452 152 V N 7.198 126.868 119.914 -0.407 0.000 2.415 152 V HA 0.061 4.181 4.120 -0.000 0.000 0.267 152 V C 0.918 176.870 176.094 -0.238 0.000 1.042 152 V CA 0.203 62.228 62.300 -0.459 0.000 1.000 152 V CB 0.827 32.051 31.823 -0.998 0.000 1.015 152 V HN 0.812 nan 8.190 nan 0.000 0.478 153 K N 2.869 123.198 120.400 -0.117 0.000 2.361 153 K HA 0.162 4.482 4.320 -0.000 0.000 0.194 153 K C 0.081 176.701 176.600 0.033 0.000 1.032 153 K CA 0.129 56.404 56.287 -0.019 0.000 1.048 153 K CB 0.353 32.848 32.500 -0.008 0.000 0.842 153 K HN 0.571 nan 8.250 nan 0.000 0.526 154 Q N 0.595 120.403 119.800 0.013 0.000 2.357 154 Q HA 0.353 4.693 4.340 -0.000 0.000 0.266 154 Q C -1.650 174.385 176.000 0.058 0.000 1.021 154 Q CA -0.619 55.231 55.803 0.079 0.000 0.784 154 Q CB 1.308 30.117 28.738 0.118 0.000 1.243 154 Q HN 0.148 nan 8.270 nan 0.000 0.465 155 Y N 1.247 121.526 120.300 -0.035 0.000 2.465 155 Y HA 0.545 5.095 4.550 -0.000 0.000 0.323 155 Y C -2.137 173.724 175.900 -0.066 0.000 1.191 155 Y CA -0.923 57.093 58.100 -0.139 0.000 1.082 155 Y CB 1.406 39.823 38.460 -0.072 0.000 1.334 155 Y HN 0.530 nan 8.280 nan 0.000 0.449 156 K N 5.286 125.182 120.400 -0.841 0.000 2.570 156 K HA 0.557 4.877 4.320 -0.000 0.000 0.256 156 K C -2.154 174.038 176.600 -0.681 0.000 0.939 156 K CA -0.956 54.869 56.287 -0.770 0.000 0.833 156 K CB 2.561 34.968 32.500 -0.155 0.000 1.318 156 K HN 0.808 nan 8.250 nan 0.000 0.433 157 Q N 1.560 120.999 119.800 -0.601 0.000 2.462 157 Q HA 0.566 4.906 4.340 -0.000 0.000 0.285 157 Q C -1.818 174.078 176.000 -0.173 0.000 1.035 157 Q CA -0.689 54.923 55.803 -0.318 0.000 0.799 157 Q CB 2.533 31.132 28.738 -0.230 0.000 1.452 157 Q HN 0.906 nan 8.270 nan 0.000 0.404 158 S N 2.191 117.833 115.700 -0.097 0.000 2.536 158 S HA 0.668 5.138 4.470 -0.000 0.000 0.271 158 S C -1.684 172.803 174.600 -0.188 0.000 1.134 158 S CA -0.794 57.320 58.200 -0.142 0.000 0.897 158 S CB 1.444 64.588 63.200 -0.093 0.000 1.094 158 S HN 0.665 nan 8.310 nan 0.000 0.473 159 L N 2.612 123.708 121.223 -0.212 0.000 2.385 159 L HA 0.886 5.226 4.340 -0.000 0.000 0.273 159 L C -0.834 175.939 176.870 -0.163 0.000 0.990 159 L CA -0.776 53.906 54.840 -0.262 0.000 0.821 159 L CB 1.879 43.684 42.059 -0.424 0.000 1.279 159 L HN 1.093 nan 8.230 nan 0.000 0.412 160 A N 6.405 129.174 122.820 -0.085 0.000 2.319 160 A HA 0.741 5.061 4.320 -0.000 0.000 0.310 160 A C -0.896 176.704 177.584 0.026 0.000 1.152 160 A CA -0.502 51.550 52.037 0.024 0.000 0.783 160 A CB 0.819 19.916 19.000 0.162 0.000 1.184 160 A HN 0.660 nan 8.150 nan 0.000 0.474 161 I N 1.064 121.658 120.570 0.039 0.000 2.648 161 I HA 0.708 4.878 4.170 -0.000 0.000 0.304 161 I C 0.096 176.292 176.117 0.132 0.000 1.009 161 I CA -0.483 60.857 61.300 0.066 0.000 1.114 161 I CB 2.064 40.092 38.000 0.048 0.000 1.293 161 I HN 0.859 nan 8.210 nan 0.000 0.449 162 E N 2.105 122.378 120.200 0.122 0.000 2.392 162 E HA 0.205 4.555 4.350 -0.000 0.000 0.281 162 E C -1.620 175.034 176.600 0.090 0.000 1.088 162 E CA -0.522 55.949 56.400 0.118 0.000 0.850 162 E CB 2.032 31.778 29.700 0.077 0.000 1.267 162 E HN 0.540 nan 8.360 nan 0.000 0.438 163 S N 0.468 116.217 115.700 0.081 0.000 2.593 163 S HA 0.075 4.545 4.470 -0.000 0.000 0.269 163 S C 0.416 175.042 174.600 0.044 0.000 1.334 163 S CA 0.455 58.688 58.200 0.056 0.000 1.015 163 S CB 0.649 63.879 63.200 0.051 0.000 0.912 163 S HN 0.574 nan 8.310 nan 0.000 0.541 164 D N 0.929 121.349 120.400 0.034 0.000 2.395 164 D HA 0.232 4.872 4.640 -0.000 0.000 0.213 164 D C 1.224 177.538 176.300 0.024 0.000 1.110 164 D CA 0.685 54.703 54.000 0.030 0.000 0.835 164 D CB -0.316 40.501 40.800 0.028 0.000 0.965 164 D HN 0.852 nan 8.370 nan 0.000 0.505 165 G N 0.749 109.563 108.800 0.023 0.000 2.454 165 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.225 165 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.225 165 G C 0.864 175.773 174.900 0.015 0.000 1.138 165 G CA 0.487 45.598 45.100 0.019 0.000 0.667 165 G HN 0.483 nan 8.290 nan 0.000 0.512 166 K N -0.110 120.298 120.400 0.013 0.000 3.554 166 K HA 0.466 4.786 4.320 -0.000 0.000 0.183 166 K C 1.891 178.495 176.600 0.008 0.000 1.147 166 K CA 0.249 56.542 56.287 0.009 0.000 1.595 166 K CB 0.069 32.574 32.500 0.008 0.000 2.206 166 K HN 0.093 nan 8.250 nan 0.000 0.543 167 K N 0.418 120.821 120.400 0.004 0.000 2.211 167 K HA 0.032 4.352 4.320 -0.000 0.000 0.201 167 K C 1.169 177.766 176.600 -0.004 0.000 1.052 167 K CA 0.592 56.878 56.287 -0.001 0.000 0.973 167 K CB 0.242 32.739 32.500 -0.004 0.000 0.766 167 K HN 0.494 nan 8.250 nan 0.000 0.466 168 G N 0.071 108.870 108.800 -0.002 0.000 2.829 168 G HA2 0.252 4.212 3.960 -0.000 0.000 0.173 168 G HA3 0.252 4.212 3.960 -0.000 0.000 0.173 168 G C -0.866 174.036 174.900 0.003 0.000 1.476 168 G CA -0.287 44.810 45.100 -0.005 0.000 1.072 168 G HN 0.287 nan 8.290 nan 0.000 0.577 169 S N -1.479 114.225 115.700 0.007 0.000 2.543 169 S HA 0.508 4.978 4.470 -0.000 0.000 0.271 169 S C -1.038 173.581 174.600 0.033 0.000 1.148 169 S CA -0.858 57.353 58.200 0.019 0.000 0.914 169 S CB 2.215 65.416 63.200 0.003 0.000 1.096 169 S HN 0.705 nan 8.310 nan 0.000 0.471 170 K N 1.665 122.095 120.400 0.049 0.000 2.205 170 K HA 0.672 4.992 4.320 -0.000 0.000 0.279 170 K C -0.491 176.157 176.600 0.080 0.000 1.027 170 K CA -0.606 55.723 56.287 0.069 0.000 0.932 170 K CB 0.935 33.477 32.500 0.071 0.000 1.032 170 K HN 0.817 nan 8.250 nan 0.000 0.466 171 V N 1.236 121.209 119.914 0.099 0.000 3.049 171 V HA 0.739 4.859 4.120 -0.000 0.000 0.309 171 V C -1.396 174.787 176.094 0.149 0.000 1.148 171 V CA -0.983 61.372 62.300 0.092 0.000 0.990 171 V CB 1.483 33.319 31.823 0.023 0.000 1.039 171 V HN 0.857 nan 8.190 nan 0.000 0.430 175 Y N 7.341 127.117 120.300 -0.873 0.000 2.553 175 Y HA 0.787 5.337 4.550 -0.000 0.000 0.347 175 Y C -2.140 173.498 175.900 -0.437 0.000 1.019 175 Y CA -1.457 56.301 58.100 -0.569 0.000 1.032 175 Y CB 1.840 40.167 38.460 -0.223 0.000 1.284 175 Y HN 0.690 nan 8.280 nan 0.000 0.466 176 F N 5.444 124.866 119.950 -0.881 0.000 2.680 176 F HA 0.442 4.969 4.527 -0.000 0.000 0.315 176 F C -2.430 173.165 175.800 -0.341 0.000 1.099 176 F CA -0.521 57.279 58.000 -0.334 0.000 1.033 176 F CB 1.217 40.116 39.000 -0.169 0.000 1.285 176 F HN 0.638 nan 8.300 nan 0.000 0.457 177 D N 3.429 123.059 120.400 -1.283 0.000 2.648 177 D HA 0.230 4.870 4.640 -0.000 0.000 0.244 177 D C -2.256 173.542 176.300 -0.837 0.000 1.244 177 D CA -0.600 52.872 54.000 -0.879 0.000 0.772 177 D CB 1.455 42.178 40.800 -0.129 0.000 1.379 177 D HN 0.454 nan 8.370 nan 0.000 0.428 178 N N 1.024 119.422 118.700 -0.503 0.000 2.546 178 N HA 0.355 5.095 4.740 -0.000 0.000 0.238 178 N C -2.074 173.329 175.510 -0.178 0.000 0.984 178 N CA -1.967 50.934 53.050 -0.247 0.000 0.935 178 N CB 1.559 39.984 38.487 -0.104 0.000 1.122 178 N HN 0.107 nan 8.380 nan 0.000 0.510 179 P HA 0.081 nan 4.420 nan 0.000 0.236 179 P C 0.567 177.767 177.300 -0.167 0.000 1.172 179 P CA 0.622 63.636 63.100 -0.143 0.000 0.759 179 P CB -0.064 31.601 31.700 -0.058 0.000 0.843 180 G N -1.690 107.033 108.800 -0.127 0.000 2.187 180 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.261 180 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.261 180 G C 0.487 175.328 174.900 -0.097 0.000 1.000 180 G CA -0.012 45.021 45.100 -0.111 0.000 0.718 180 G HN 0.776 nan 8.290 nan 0.000 0.519 181 G N -1.899 106.852 108.800 -0.083 0.000 2.523 181 G HA2 0.591 4.551 3.960 -0.000 0.000 0.291 181 G HA3 0.591 4.551 3.960 -0.000 0.000 0.291 181 G C -0.793 174.084 174.900 -0.038 0.000 1.450 181 G CA -0.605 44.455 45.100 -0.066 0.000 0.790 181 G HN 0.425 nan 8.290 nan 0.000 0.496 182 Q N 0.270 120.055 119.800 -0.025 0.000 2.288 182 Q HA 0.295 4.635 4.340 -0.000 0.000 0.258 182 Q C -0.056 175.928 176.000 -0.027 0.000 0.957 182 Q CA -0.325 55.471 55.803 -0.011 0.000 0.919 182 Q CB 1.589 30.326 28.738 -0.000 0.000 1.185 182 Q HN 0.313 nan 8.270 nan 0.000 0.408 183 I N 5.188 125.738 120.570 -0.034 0.000 2.301 183 I HA 0.228 4.398 4.170 -0.000 0.000 0.292 183 I C -2.016 174.008 176.117 -0.154 0.000 1.046 183 I CA -2.603 58.641 61.300 -0.094 0.000 1.282 183 I CB -0.031 37.920 38.000 -0.082 0.000 1.409 183 I HN 0.316 nan 8.210 nan 0.000 0.484 184 P HA 0.089 nan 4.420 nan 0.000 0.268 184 P C 1.030 178.125 177.300 -0.342 0.000 1.204 184 P CA -0.048 62.904 63.100 -0.247 0.000 0.768 184 P CB 0.569 32.086 31.700 -0.305 0.000 0.842 185 S N 2.456 118.084 115.700 -0.119 0.000 2.440 185 S HA -0.163 4.306 4.470 -0.000 0.000 0.238 185 S C 1.649 176.241 174.600 -0.013 0.000 1.010 185 S CA 0.545 58.703 58.200 -0.070 0.000 0.972 185 S CB -1.062 62.147 63.200 0.014 0.000 0.774 185 S HN 0.735 nan 8.310 nan 0.000 0.501 186 W N 1.086 122.402 121.300 0.027 0.000 2.388 186 W HA 0.070 4.730 4.660 -0.000 0.000 0.294 186 W C 1.611 178.183 176.519 0.088 0.000 1.212 186 W CA 0.135 57.509 57.345 0.049 0.000 1.271 186 W CB -1.022 28.462 29.460 0.039 0.000 1.126 186 W HN 0.303 nan 8.180 nan 0.000 0.535 187 L N 1.959 122.653 121.223 -0.881 0.000 2.042 187 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 187 L C 2.527 179.269 176.870 -0.214 0.000 1.076 187 L CA 1.816 56.123 54.840 -0.889 0.000 0.749 187 L CB -1.063 40.255 42.059 -1.234 0.000 0.893 187 L HN -0.056 nan 8.230 nan 0.000 0.432 188 I N -0.587 119.852 120.570 -0.218 0.000 2.179 188 I HA -0.320 3.850 4.170 -0.000 0.000 0.242 188 I C 2.381 178.469 176.117 -0.049 0.000 1.088 188 I CA 1.520 62.740 61.300 -0.133 0.000 1.357 188 I CB -0.608 37.301 38.000 -0.150 0.000 1.051 188 I HN 0.444 nan 8.210 nan 0.000 0.409 189 N N 0.394 119.108 118.700 0.024 0.000 2.149 189 N HA -0.265 4.475 4.740 -0.000 0.000 0.188 189 N C 1.824 177.389 175.510 0.092 0.000 1.019 189 N CA 1.781 54.873 53.050 0.071 0.000 0.857 189 N CB -0.151 38.421 38.487 0.142 0.000 0.997 189 N HN 0.491 nan 8.380 nan 0.000 0.426 190 W N 1.598 122.923 121.300 0.042 0.000 2.407 190 W HA 0.092 4.752 4.660 -0.000 0.000 0.305 190 W C 2.426 178.927 176.519 -0.030 0.000 1.196 190 W CA 1.983 59.365 57.345 0.062 0.000 1.311 190 W CB -0.678 28.882 29.460 0.166 0.000 1.135 190 W HN 0.094 nan 8.180 nan 0.000 0.514 191 A N 1.367 124.108 122.820 -0.132 0.000 1.873 191 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 191 A C 2.145 179.433 177.584 -0.494 0.000 1.193 191 A CA 3.234 54.984 52.037 -0.477 0.000 0.629 191 A CB -1.673 17.203 19.000 -0.208 0.000 0.826 191 A HN 0.514 nan 8.150 nan 0.000 0.447 192 A N -0.814 121.836 122.820 -0.282 0.000 1.835 192 A HA -0.120 4.200 4.320 -0.000 0.000 0.215 192 A C 2.046 179.504 177.584 -0.209 0.000 1.199 192 A CA 1.810 53.721 52.037 -0.209 0.000 0.615 192 A CB -0.393 18.536 19.000 -0.119 0.000 0.838 192 A HN 0.341 nan 8.150 nan 0.000 0.444 193 K N -0.591 119.700 120.400 -0.181 0.000 2.365 193 K HA -0.023 4.297 4.320 -0.000 0.000 0.199 193 K C 1.282 177.759 176.600 -0.205 0.000 1.045 193 K CA 1.258 57.459 56.287 -0.144 0.000 0.962 193 K CB -0.244 32.218 32.500 -0.063 0.000 0.759 193 K HN 0.751 nan 8.250 nan 0.000 0.469 194 N N -1.254 117.204 118.700 -0.404 0.000 2.496 194 N HA -0.067 4.673 4.740 -0.000 0.000 0.262 194 N C 1.708 176.835 175.510 -0.639 0.000 0.981 194 N CA 0.658 53.452 53.050 -0.426 0.000 0.903 194 N CB 0.089 38.370 38.487 -0.344 0.000 1.737 194 N HN 0.007 nan 8.380 nan 0.000 0.715 195 G N 2.367 110.304 108.800 -1.438 0.000 2.839 195 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.221 195 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.221 195 G C 1.441 175.997 174.900 -0.572 0.000 1.271 195 G CA 2.154 46.316 45.100 -1.563 0.000 0.789 195 G HN 0.181 nan 8.290 nan 0.000 0.659 196 V N 2.429 122.061 119.914 -0.471 0.000 2.233 196 V HA -0.145 3.975 4.120 -0.000 0.000 0.247 196 V C 0.583 176.654 176.094 -0.038 0.000 1.050 196 V CA 2.542 64.730 62.300 -0.187 0.000 1.010 196 V CB -1.534 30.166 31.823 -0.205 0.000 0.637 196 V HN 0.298 nan 8.190 nan 0.000 0.444 197 P HA -0.233 nan 4.420 nan 0.000 0.219 197 P C 1.300 178.599 177.300 -0.001 0.000 1.161 197 P CA 2.284 65.356 63.100 -0.046 0.000 0.909 197 P CB -0.267 31.385 31.700 -0.079 0.000 0.793 198 N N -2.195 116.509 118.700 0.007 0.000 2.120 198 N HA -0.180 4.559 4.740 -0.000 0.000 0.188 198 N C 1.665 177.255 175.510 0.134 0.000 1.024 198 N CA 0.579 53.672 53.050 0.072 0.000 0.852 198 N CB -0.616 37.940 38.487 0.114 0.000 1.003 198 N HN 0.059 nan 8.380 nan 0.000 0.424 199 F N 2.505 122.492 119.950 0.063 0.000 2.043 199 F HA -0.164 4.363 4.527 -0.000 0.000 0.297 199 F C 2.026 177.900 175.800 0.122 0.000 1.121 199 F CA 1.372 59.454 58.000 0.136 0.000 1.199 199 F CB -0.619 38.404 39.000 0.038 0.000 0.968 199 F HN -0.066 nan 8.300 nan 0.000 0.478 200 L N 0.166 121.385 121.223 -0.006 0.000 2.129 200 L HA -0.284 4.056 4.340 -0.000 0.000 0.212 200 L C 2.572 179.356 176.870 -0.143 0.000 1.087 200 L CA 1.938 56.719 54.840 -0.099 0.000 0.757 200 L CB -0.813 41.260 42.059 0.024 0.000 0.896 200 L HN 0.242 nan 8.230 nan 0.000 0.434 201 K N 0.032 120.382 120.400 -0.083 0.000 1.984 201 K HA -0.103 4.217 4.320 -0.000 0.000 0.209 201 K C 0.742 177.272 176.600 -0.116 0.000 1.046 201 K CA 0.897 57.140 56.287 -0.073 0.000 0.934 201 K CB 0.064 32.549 32.500 -0.024 0.000 0.717 201 K HN 0.169 nan 8.250 nan 0.000 0.438 205 R N 1.413 121.794 120.500 -0.198 0.000 2.103 205 R HA -0.044 4.296 4.340 -0.000 0.000 0.242 205 R C 2.057 178.231 176.300 -0.211 0.000 1.142 205 R CA 2.527 58.531 56.100 -0.159 0.000 0.960 205 R CB -0.758 29.465 30.300 -0.127 0.000 0.858 205 R HN 0.713 nan 8.270 nan 0.000 0.439 206 A N -1.017 121.564 122.820 -0.399 0.000 2.019 206 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 206 A C 2.397 179.805 177.584 -0.293 0.000 1.164 206 A CA 1.631 53.337 52.037 -0.552 0.000 0.644 206 A CB -0.800 17.315 19.000 -1.474 0.000 0.805 206 A HN 0.525 nan 8.150 nan 0.000 0.449 207 C N -1.572 117.565 119.300 -0.272 0.000 2.576 207 C HA -0.042 4.418 4.460 -0.000 0.000 0.281 207 C C 2.746 177.684 174.990 -0.086 0.000 1.292 207 C CA 1.058 59.951 59.018 -0.208 0.000 1.697 207 C CB -1.007 26.619 27.740 -0.191 0.000 2.109 207 C HN 0.775 nan 8.230 nan 0.000 0.497 208 Q N 1.058 120.812 119.800 -0.077 0.000 2.248 208 Q HA -0.208 4.132 4.340 -0.000 0.000 0.208 208 Q C 0.491 176.491 176.000 -0.000 0.000 0.984 208 Q CA 1.743 57.525 55.803 -0.036 0.000 0.875 208 Q CB -0.198 28.514 28.738 -0.044 0.000 0.910 208 Q HN 0.675 nan 8.270 nan 0.000 0.433 209 N N -0.449 118.261 118.700 0.016 0.000 2.279 209 N HA 0.084 4.824 4.740 -0.000 0.000 0.226 209 N C -0.890 174.699 175.510 0.130 0.000 1.126 209 N CA -0.085 53.002 53.050 0.063 0.000 0.846 209 N CB 0.217 38.740 38.487 0.060 0.000 1.050 209 N HN 0.202 nan 8.380 nan 0.000 0.502 210 Y N 0.000 120.242 120.300 -0.097 0.000 2.660 210 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 210 Y CA 0.000 57.977 58.100 -0.205 0.000 1.940 210 Y CB 0.000 38.310 38.460 -0.251 0.000 1.050 210 Y HN 0.000 nan 8.280 nan 0.000 0.758