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 2j24_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKPQPIAAAN WKCNGSQQSL SELIDLFNST SINHDVQCVV ASTFVHLAMT DATA SEQUENCE KERLSHPKFV IAAQNAIAKS GAFTGEVSLP ILKDFGVNWI VLGHSERRAY DATA SEQUENCE YGETNEIVAD KVAAAVASGF MVIACIGETL QERESGRTAV VVLTQIAAIA DATA SEQUENCE KKLKKADWAK VVIAYEAVWA IGTGKVATPQ QAQEAHALIR SWVSSKIGAD DATA SEQUENCE VAGELRILYG GSVNGKNART LYQQRDVNGF LVGGASLKPE FVDIIKATQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.605 174.600 0.008 0.000 1.055 2 S CA 0.000 58.203 58.200 0.005 0.000 1.107 2 S CB 0.000 63.211 63.200 0.018 0.000 0.593 3 K N 2.748 123.155 120.400 0.011 0.000 2.270 3 K HA 0.394 4.800 4.320 0.144 0.000 0.276 3 K C -1.960 174.672 176.600 0.054 0.000 1.023 3 K CA -1.445 54.855 56.287 0.021 0.000 0.955 3 K CB 0.332 32.839 32.500 0.011 0.000 0.975 3 K HN 0.508 nan 8.250 nan 0.000 0.471 4 P HA -0.072 nan 4.420 nan 0.000 0.282 4 P C -0.875 176.484 177.300 0.099 0.000 1.286 4 P CA -0.427 62.718 63.100 0.076 0.000 0.777 4 P CB 0.412 32.160 31.700 0.080 0.000 1.184 5 Q N 0.982 120.840 119.800 0.097 0.000 2.274 5 Q HA 0.105 4.531 4.340 0.144 0.000 0.280 5 Q C -1.944 174.122 176.000 0.110 0.000 1.047 5 Q CA -1.361 54.500 55.803 0.098 0.000 0.907 5 Q CB 0.089 28.875 28.738 0.080 0.000 1.171 5 Q HN 0.242 nan 8.270 nan 0.000 0.381 6 P HA 0.188 nan 4.420 nan 0.000 0.274 6 P C -0.723 176.593 177.300 0.027 0.000 1.246 6 P CA 0.033 63.195 63.100 0.104 0.000 0.795 6 P CB 0.839 32.579 31.700 0.066 0.000 1.006 7 I N 0.448 121.031 120.570 0.021 0.000 2.466 7 I HA 0.430 4.686 4.170 0.144 0.000 0.289 7 I C -0.196 175.904 176.117 -0.028 0.000 1.026 7 I CA -0.905 60.381 61.300 -0.023 0.000 1.078 7 I CB 1.997 40.036 38.000 0.065 0.000 1.249 7 I HN 0.282 nan 8.210 nan 0.000 0.429 8 A N 5.636 128.393 122.820 -0.105 0.000 2.273 8 A HA 0.851 5.258 4.320 0.144 0.000 0.320 8 A C -0.301 177.308 177.584 0.043 0.000 1.358 8 A CA -0.408 51.603 52.037 -0.043 0.000 0.910 8 A CB 0.570 19.424 19.000 -0.244 0.000 1.159 8 A HN 0.731 nan 8.150 nan 0.000 0.526 9 A N 2.098 125.019 122.820 0.167 0.000 2.318 9 A HA 0.772 5.178 4.320 0.144 0.000 0.324 9 A C 0.196 177.866 177.584 0.143 0.000 1.170 9 A CA -0.020 52.072 52.037 0.092 0.000 0.810 9 A CB 0.999 20.027 19.000 0.047 0.000 1.198 9 A HN 1.909 nan 8.150 nan 0.000 0.484 10 A N 2.818 125.539 122.820 -0.165 0.000 2.253 10 A HA 0.530 4.937 4.320 0.144 0.000 0.316 10 A C -0.091 177.282 177.584 -0.352 0.000 1.327 10 A CA -0.572 51.193 52.037 -0.453 0.000 0.917 10 A CB -0.190 18.217 19.000 -0.988 0.000 1.162 10 A HN 0.726 nan 8.150 nan 0.000 0.535 11 N N 3.065 121.686 118.700 -0.132 0.000 2.469 11 N HA 0.122 4.948 4.740 0.144 0.000 0.239 11 N C 0.153 175.690 175.510 0.045 0.000 1.053 11 N CA -0.633 52.366 53.050 -0.085 0.000 0.937 11 N CB 0.148 38.617 38.487 -0.030 0.000 1.163 11 N HN 0.689 nan 8.380 nan 0.000 0.509 12 W N 3.565 124.820 121.300 -0.075 0.000 2.800 12 W HA 0.107 4.867 4.660 0.168 0.000 0.249 12 W C 1.044 177.524 176.519 -0.064 0.000 1.294 12 W CA -0.236 57.070 57.345 -0.064 0.000 1.402 12 W CB -0.576 28.856 29.460 -0.048 0.000 1.126 12 W HN 0.529 nan 8.180 nan 0.000 0.652 13 K N -1.100 119.357 120.400 0.094 0.000 1.987 13 K HA -0.353 4.053 4.320 0.144 0.000 0.206 13 K C 0.324 176.949 176.600 0.042 0.000 1.587 13 K CA 1.378 57.666 56.287 0.002 0.000 0.589 13 K CB -1.638 30.855 32.500 -0.012 0.000 0.682 13 K HN 0.059 nan 8.250 nan 0.000 0.876 14 C N 3.499 122.817 119.300 0.031 0.000 2.478 14 C HA 0.331 4.878 4.460 0.144 0.000 0.471 14 C C -0.810 174.208 174.990 0.048 0.000 1.146 14 C CA -0.364 58.674 59.018 0.033 0.000 1.532 14 C CB -2.135 25.616 27.740 0.020 0.000 1.622 14 C HN 0.365 nan 8.230 nan 0.000 0.568 15 N N 1.263 120.007 118.700 0.074 0.000 2.329 15 N HA 0.722 5.548 4.740 0.144 0.000 0.282 15 N C -0.601 174.910 175.510 0.001 0.000 1.198 15 N CA 0.181 53.244 53.050 0.021 0.000 0.790 15 N CB 2.182 40.653 38.487 -0.026 0.000 1.579 15 N HN 0.768 nan 8.380 nan 0.000 0.475 16 G N 0.095 108.839 108.800 -0.094 0.000 2.535 16 G HA2 0.102 4.148 3.960 0.144 0.000 0.662 16 G HA3 0.102 4.148 3.960 0.144 0.000 0.662 16 G C -0.960 173.808 174.900 -0.219 0.000 1.417 16 G CA -0.546 44.371 45.100 -0.305 0.000 0.866 16 G HN 0.698 nan 8.290 nan 0.000 0.647 17 S N 0.347 115.883 115.700 -0.272 0.000 2.704 17 S HA 0.639 5.195 4.470 0.144 0.000 0.305 17 S C 1.126 175.576 174.600 -0.250 0.000 1.107 17 S CA -0.144 57.952 58.200 -0.173 0.000 0.993 17 S CB 2.123 65.256 63.200 -0.111 0.000 1.110 17 S HN 0.795 nan 8.310 nan 0.000 0.534 18 Q N -0.240 119.487 119.800 -0.122 0.000 2.119 18 Q HA -0.155 4.272 4.340 0.144 0.000 0.201 18 Q C 1.939 177.860 176.000 -0.132 0.000 0.972 18 Q CA 1.425 57.165 55.803 -0.106 0.000 0.847 18 Q CB -0.272 28.455 28.738 -0.017 0.000 0.903 18 Q HN 0.728 nan 8.270 nan 0.000 0.433 19 Q N 0.585 120.314 119.800 -0.118 0.000 2.049 19 Q HA -0.124 4.302 4.340 0.144 0.000 0.198 19 Q C 2.157 178.058 176.000 -0.166 0.000 0.971 19 Q CA 1.967 57.700 55.803 -0.117 0.000 0.833 19 Q CB -0.237 28.449 28.738 -0.087 0.000 0.896 19 Q HN 0.395 nan 8.270 nan 0.000 0.434 20 S N -0.242 115.337 115.700 -0.203 0.000 2.348 20 S HA -0.141 4.415 4.470 0.144 0.000 0.221 20 S C 1.991 176.378 174.600 -0.354 0.000 1.033 20 S CA 1.366 59.414 58.200 -0.254 0.000 1.010 20 S CB -0.808 62.237 63.200 -0.259 0.000 0.891 20 S HN 0.447 nan 8.310 nan 0.000 0.442 21 L N 2.278 123.235 121.223 -0.444 0.000 2.131 21 L HA -0.090 4.336 4.340 0.144 0.000 0.210 21 L C 3.142 179.804 176.870 -0.346 0.000 1.092 21 L CA 1.445 55.946 54.840 -0.565 0.000 0.759 21 L CB -1.035 40.635 42.059 -0.648 0.000 0.903 21 L HN 0.616 nan 8.230 nan 0.000 0.435 22 S N -0.475 115.084 115.700 -0.235 0.000 2.368 22 S HA -0.183 4.373 4.470 0.144 0.000 0.224 22 S C 1.687 176.188 174.600 -0.166 0.000 1.029 22 S CA 0.939 59.047 58.200 -0.153 0.000 0.988 22 S CB -0.343 62.795 63.200 -0.104 0.000 0.838 22 S HN 0.473 nan 8.310 nan 0.000 0.462 23 E N 0.832 120.920 120.200 -0.185 0.000 2.153 23 E HA -0.043 4.394 4.350 0.144 0.000 0.194 23 E C 1.979 178.438 176.600 -0.235 0.000 0.988 23 E CA 1.000 57.297 56.400 -0.171 0.000 0.811 23 E CB -0.266 29.345 29.700 -0.148 0.000 0.746 23 E HN 0.373 nan 8.360 nan 0.000 0.466 24 L N 0.766 121.779 121.223 -0.349 0.000 2.072 24 L HA -0.071 4.355 4.340 0.144 0.000 0.205 24 L C 2.008 178.414 176.870 -0.773 0.000 1.079 24 L CA 1.273 55.784 54.840 -0.549 0.000 0.752 24 L CB -0.133 41.544 42.059 -0.637 0.000 0.906 24 L HN 0.076 nan 8.230 nan 0.000 0.436 25 I N -0.242 120.042 120.570 -0.477 0.000 2.163 25 I HA -0.322 3.934 4.170 0.144 0.000 0.243 25 I C 1.939 177.938 176.117 -0.197 0.000 1.085 25 I CA 1.547 62.673 61.300 -0.291 0.000 1.347 25 I CB -0.466 37.487 38.000 -0.078 0.000 1.044 25 I HN 0.281 nan 8.210 nan 0.000 0.408 26 D N 0.384 120.692 120.400 -0.153 0.000 2.224 26 D HA -0.116 4.610 4.640 0.144 0.000 0.205 26 D C 2.201 178.482 176.300 -0.032 0.000 0.965 26 D CA 0.805 54.761 54.000 -0.074 0.000 0.852 26 D CB -0.100 40.663 40.800 -0.061 0.000 0.947 26 D HN 0.314 nan 8.370 nan 0.000 0.494 27 L N 0.140 121.330 121.223 -0.055 0.000 2.012 27 L HA -0.214 4.212 4.340 0.144 0.000 0.210 27 L C 2.184 179.182 176.870 0.214 0.000 1.073 27 L CA 1.221 56.096 54.840 0.058 0.000 0.748 27 L CB -0.187 41.901 42.059 0.050 0.000 0.891 27 L HN -0.090 nan 8.230 nan 0.000 0.431 28 F N 0.574 120.511 119.950 -0.022 0.000 2.134 28 F HA -0.208 4.408 4.527 0.148 0.000 0.299 28 F C 2.522 178.208 175.800 -0.189 0.000 1.097 28 F CA 0.954 58.867 58.000 -0.145 0.000 1.264 28 F CB -1.560 37.213 39.000 -0.378 0.000 1.001 28 F HN 0.270 nan 8.300 nan 0.000 0.479 29 N N 0.205 118.938 118.700 0.055 0.000 2.223 29 N HA -0.148 4.678 4.740 0.144 0.000 0.185 29 N C 2.060 177.664 175.510 0.157 0.000 1.016 29 N CA 1.568 54.678 53.050 0.100 0.000 0.863 29 N CB -0.684 37.813 38.487 0.017 0.000 0.983 29 N HN 0.340 nan 8.380 nan 0.000 0.429 30 S N -0.008 115.767 115.700 0.124 0.000 2.453 30 S HA -0.066 4.490 4.470 0.144 0.000 0.231 30 S C 1.068 175.754 174.600 0.143 0.000 1.005 30 S CA 0.431 58.691 58.200 0.100 0.000 0.949 30 S CB -0.973 62.272 63.200 0.076 0.000 0.774 30 S HN 0.419 nan 8.310 nan 0.000 0.510 31 T N 1.592 116.276 114.554 0.218 0.000 2.932 31 T HA 0.366 4.802 4.350 0.144 0.000 0.312 31 T C -0.156 174.699 174.700 0.259 0.000 1.071 31 T CA -0.517 61.712 62.100 0.216 0.000 1.128 31 T CB 0.693 69.685 68.868 0.207 0.000 0.984 31 T HN 0.192 nan 8.240 nan 0.000 0.549 32 S N 2.938 118.739 115.700 0.169 0.000 2.448 32 S HA 0.500 5.057 4.470 0.144 0.000 0.320 32 S C -0.115 174.565 174.600 0.132 0.000 1.071 32 S CA -0.886 57.400 58.200 0.143 0.000 1.113 32 S CB 0.074 63.323 63.200 0.081 0.000 0.972 32 S HN 0.677 nan 8.310 nan 0.000 0.465 33 I N 3.389 124.049 120.570 0.149 0.000 2.354 33 I HA 0.316 4.572 4.170 0.144 0.000 0.286 33 I C 0.111 176.249 176.117 0.035 0.000 1.007 33 I CA -0.605 60.732 61.300 0.061 0.000 1.167 33 I CB 1.303 39.292 38.000 -0.018 0.000 1.320 33 I HN 0.480 nan 8.210 nan 0.000 0.458 34 N N 3.793 122.540 118.700 0.078 0.000 2.299 34 N HA 0.010 4.836 4.740 0.144 0.000 0.187 34 N C 0.259 175.828 175.510 0.098 0.000 1.099 34 N CA 0.390 53.489 53.050 0.081 0.000 0.867 34 N CB 0.158 38.701 38.487 0.093 0.000 0.974 34 N HN 0.630 nan 8.380 nan 0.000 0.477 35 H N -1.366 117.702 119.070 -0.003 0.000 2.676 35 H HA 0.393 5.033 4.556 0.140 0.000 0.352 35 H C -1.089 174.228 175.328 -0.018 0.000 1.193 35 H CA -0.644 55.397 56.048 -0.012 0.000 1.243 35 H CB 1.034 30.779 29.762 -0.028 0.000 1.751 35 H HN -0.213 nan 8.280 nan 0.000 0.567 36 D N 1.019 121.401 120.400 -0.031 0.000 2.336 36 D HA 0.335 5.061 4.640 0.144 0.000 0.249 36 D C -1.020 175.213 176.300 -0.112 0.000 1.213 36 D CA -0.154 53.800 54.000 -0.076 0.000 0.870 36 D CB 0.282 41.090 40.800 0.014 0.000 1.076 36 D HN 0.403 nan 8.370 nan 0.000 0.483 37 V N 3.777 123.554 119.914 -0.228 0.000 2.891 37 V HA 0.307 4.513 4.120 0.144 0.000 0.304 37 V C -1.547 174.404 176.094 -0.238 0.000 1.171 37 V CA -0.789 61.378 62.300 -0.221 0.000 0.943 37 V CB 2.155 33.768 31.823 -0.350 0.000 1.037 37 V HN 0.513 nan 8.190 nan 0.000 0.427 38 Q N 4.711 124.389 119.800 -0.202 0.000 2.337 38 Q HA 0.483 4.910 4.340 0.144 0.000 0.255 38 Q C -0.760 174.976 176.000 -0.441 0.000 0.997 38 Q CA 0.023 55.645 55.803 -0.302 0.000 0.925 38 Q CB 0.669 29.252 28.738 -0.258 0.000 1.212 38 Q HN 0.885 nan 8.270 nan 0.000 0.436 39 C N 4.231 123.147 119.300 -0.641 0.000 2.388 39 C HA 0.751 5.297 4.460 0.144 0.000 0.362 39 C C -0.331 174.198 174.990 -0.768 0.000 1.266 39 C CA -0.955 57.560 59.018 -0.839 0.000 2.028 39 C CB -0.096 26.636 27.740 -1.680 0.000 2.440 39 C HN 0.648 nan 8.230 nan 0.000 0.547 40 V N 2.584 122.169 119.914 -0.549 0.000 2.588 40 V HA 0.654 4.860 4.120 0.144 0.000 0.304 40 V C -0.516 175.397 176.094 -0.301 0.000 1.042 40 V CA -0.530 61.488 62.300 -0.470 0.000 0.877 40 V CB 1.370 32.874 31.823 -0.533 0.000 0.996 40 V HN 0.592 nan 8.190 nan 0.000 0.425 41 V N 3.438 123.201 119.914 -0.253 0.000 2.334 41 V HA 0.734 4.940 4.120 0.144 0.000 0.281 41 V C 0.542 176.394 176.094 -0.404 0.000 1.016 41 V CA -0.276 61.769 62.300 -0.425 0.000 0.832 41 V CB 1.554 33.128 31.823 -0.414 0.000 0.999 41 V HN 1.126 nan 8.190 nan 0.000 0.439 42 A N 4.378 126.927 122.820 -0.451 0.000 2.444 42 A HA 0.715 5.122 4.320 0.144 0.000 0.332 42 A C 0.477 177.884 177.584 -0.294 0.000 1.430 42 A CA -0.274 51.603 52.037 -0.266 0.000 0.975 42 A CB 0.296 19.202 19.000 -0.157 0.000 1.147 42 A HN 0.909 nan 8.150 nan 0.000 0.524 43 S N 1.588 117.197 115.700 -0.152 0.000 2.745 43 S HA 0.715 5.271 4.470 0.144 0.000 0.292 43 S C 0.536 175.182 174.600 0.075 0.000 1.133 43 S CA 0.106 58.396 58.200 0.149 0.000 0.998 43 S CB 0.735 64.157 63.200 0.369 0.000 1.087 43 S HN 1.307 nan 8.310 nan 0.000 0.551 44 T N -0.628 114.024 114.554 0.164 0.000 2.903 44 T HA 0.183 4.620 4.350 0.144 0.000 0.314 44 T C 0.752 175.424 174.700 -0.047 0.000 1.078 44 T CA -0.256 61.805 62.100 -0.064 0.000 1.114 44 T CB -0.378 68.449 68.868 -0.069 0.000 0.987 44 T HN 0.429 nan 8.240 nan 0.000 0.548 45 F N 1.491 121.414 119.950 -0.044 0.000 2.120 45 F HA -0.081 4.537 4.527 0.152 0.000 0.300 45 F C 2.694 178.423 175.800 -0.119 0.000 1.095 45 F CA 0.935 58.886 58.000 -0.081 0.000 1.249 45 F CB -1.370 37.565 39.000 -0.108 0.000 0.995 45 F HN 0.401 nan 8.300 nan 0.000 0.480 46 V N -0.864 119.050 119.914 -0.000 0.000 2.469 46 V HA -0.302 3.905 4.120 0.144 0.000 0.251 46 V C 1.682 177.723 176.094 -0.089 0.000 1.064 46 V CA 2.195 64.410 62.300 -0.141 0.000 1.066 46 V CB -0.878 30.743 31.823 -0.335 0.000 0.667 46 V HN 0.476 nan 8.190 nan 0.000 0.461 47 H N -1.592 117.559 119.070 0.134 0.000 2.551 47 H HA 0.247 4.888 4.556 0.140 0.000 0.271 47 H C 2.004 177.454 175.328 0.204 0.000 0.984 47 H CA -0.202 55.943 56.048 0.161 0.000 1.164 47 H CB 0.222 30.099 29.762 0.192 0.000 1.437 47 H HN 0.286 nan 8.280 nan 0.000 0.550 48 L N 0.332 121.729 121.223 0.290 0.000 2.046 48 L HA -0.184 4.242 4.340 0.144 0.000 0.208 48 L C 2.677 179.809 176.870 0.437 0.000 1.077 48 L CA 1.007 56.047 54.840 0.333 0.000 0.747 48 L CB -0.347 41.898 42.059 0.310 0.000 0.896 48 L HN 0.404 nan 8.230 nan 0.000 0.432 49 A N 0.886 123.991 122.820 0.475 0.000 1.858 49 A HA -0.266 4.140 4.320 0.144 0.000 0.216 49 A C 2.330 180.053 177.584 0.232 0.000 1.190 49 A CA 2.102 54.403 52.037 0.440 0.000 0.617 49 A CB -0.570 18.687 19.000 0.428 0.000 0.827 49 A HN 0.537 nan 8.150 nan 0.000 0.443 50 M N -1.559 118.171 119.600 0.215 0.000 2.132 50 M HA -0.073 4.493 4.480 0.144 0.000 0.263 50 M C 1.893 178.277 176.300 0.141 0.000 1.065 50 M CA 2.290 57.680 55.300 0.150 0.000 1.122 50 M CB -1.366 31.315 32.600 0.135 0.000 1.365 50 M HN 0.153 nan 8.290 nan 0.000 0.411 51 T N 1.238 115.908 114.554 0.193 0.000 2.674 51 T HA -0.147 4.290 4.350 0.144 0.000 0.265 51 T C 1.787 176.559 174.700 0.120 0.000 1.039 51 T CA 2.019 64.225 62.100 0.176 0.000 1.150 51 T CB -0.308 68.688 68.868 0.212 0.000 0.864 51 T HN 0.474 nan 8.240 nan 0.000 0.427 52 K N 0.955 121.430 120.400 0.125 0.000 2.059 52 K HA -0.238 4.168 4.320 0.144 0.000 0.212 52 K C 2.220 178.840 176.600 0.034 0.000 1.050 52 K CA 1.938 58.265 56.287 0.067 0.000 0.927 52 K CB -0.078 32.440 32.500 0.031 0.000 0.714 52 K HN 0.449 nan 8.250 nan 0.000 0.447 53 E N -0.682 119.541 120.200 0.039 0.000 2.112 53 E HA -0.110 4.326 4.350 0.144 0.000 0.190 53 E C 2.127 178.741 176.600 0.023 0.000 0.979 53 E CA 0.894 57.305 56.400 0.019 0.000 0.814 53 E CB 0.161 29.876 29.700 0.025 0.000 0.762 53 E HN 0.285 nan 8.360 nan 0.000 0.460 54 R N -0.017 120.505 120.500 0.036 0.000 2.223 54 R HA 0.123 4.549 4.340 0.144 0.000 0.198 54 R C 0.231 176.539 176.300 0.014 0.000 0.984 54 R CA -0.172 55.941 56.100 0.021 0.000 1.018 54 R CB 0.209 30.520 30.300 0.019 0.000 0.945 54 R HN 0.000 nan 8.270 nan 0.000 0.479 55 L N 1.674 122.914 121.223 0.029 0.000 2.315 55 L HA 0.084 4.510 4.340 0.144 0.000 0.283 55 L C 0.607 177.495 176.870 0.029 0.000 1.089 55 L CA 0.390 55.240 54.840 0.016 0.000 0.833 55 L CB 1.388 43.472 42.059 0.042 0.000 1.170 55 L HN 0.025 nan 8.230 nan 0.000 0.442 56 S N 2.536 118.251 115.700 0.024 0.000 2.730 56 S HA 0.173 4.730 4.470 0.144 0.000 0.244 56 S C 0.365 175.001 174.600 0.059 0.000 1.022 56 S CA -0.386 57.834 58.200 0.033 0.000 1.014 56 S CB -0.423 62.780 63.200 0.005 0.000 0.963 56 S HN 0.705 nan 8.310 nan 0.000 0.540 57 H N 3.757 122.824 119.070 -0.005 0.000 2.646 57 H HA 0.326 4.972 4.556 0.150 0.000 0.325 57 H C -1.658 173.748 175.328 0.129 0.000 1.075 57 H CA -1.397 54.679 56.048 0.047 0.000 1.421 57 H CB 1.753 31.508 29.762 -0.012 0.000 1.461 57 H HN 0.098 nan 8.280 nan 0.000 0.525 58 P HA -0.155 nan 4.420 nan 0.000 0.218 58 P C 0.399 177.863 177.300 0.273 0.000 1.146 58 P CA 1.367 64.590 63.100 0.206 0.000 0.813 58 P CB 0.406 32.149 31.700 0.072 0.000 0.778 59 K N -1.671 119.016 120.400 0.479 0.000 2.410 59 K HA 0.166 4.572 4.320 0.144 0.000 0.200 59 K C 0.085 176.598 176.600 -0.145 0.000 1.023 59 K CA -0.089 56.246 56.287 0.080 0.000 1.149 59 K CB 0.045 32.513 32.500 -0.055 0.000 0.859 59 K HN 0.153 nan 8.250 nan 0.000 0.514 60 F N 1.061 120.975 119.950 -0.060 0.000 2.450 60 F HA 0.274 4.894 4.527 0.155 0.000 0.332 60 F C 0.256 175.980 175.800 -0.127 0.000 1.093 60 F CA -1.221 56.703 58.000 -0.126 0.000 1.003 60 F CB 1.545 40.509 39.000 -0.060 0.000 1.151 60 F HN -0.281 nan 8.300 nan 0.000 0.474 61 V N 1.695 121.529 119.914 -0.134 0.000 3.040 61 V HA 0.625 4.831 4.120 0.144 0.000 0.312 61 V C -0.858 175.163 176.094 -0.122 0.000 1.115 61 V CA -1.031 61.181 62.300 -0.146 0.000 0.998 61 V CB 1.872 33.500 31.823 -0.324 0.000 1.042 61 V HN 0.767 nan 8.190 nan 0.000 0.433 62 I N 2.232 122.793 120.570 -0.015 0.000 2.577 62 I HA 0.828 5.085 4.170 0.144 0.000 0.300 62 I C 0.287 176.457 176.117 0.087 0.000 0.990 62 I CA -0.252 61.059 61.300 0.020 0.000 1.283 62 I CB 1.544 39.596 38.000 0.086 0.000 1.411 62 I HN 1.162 nan 8.210 nan 0.000 0.515 63 A N 5.467 128.334 122.820 0.078 0.000 2.498 63 A HA 0.853 5.259 4.320 0.144 0.000 0.298 63 A C -0.876 176.782 177.584 0.125 0.000 1.075 63 A CA -0.506 51.638 52.037 0.178 0.000 0.714 63 A CB 1.405 20.507 19.000 0.171 0.000 1.299 63 A HN 0.856 nan 8.150 nan 0.000 0.407 64 A N 0.037 122.963 122.820 0.177 0.000 2.271 64 A HA 0.591 4.997 4.320 0.144 0.000 0.288 64 A C 0.397 177.972 177.584 -0.015 0.000 1.094 64 A CA -0.298 51.791 52.037 0.085 0.000 0.828 64 A CB 0.416 19.551 19.000 0.224 0.000 1.091 64 A HN 0.842 nan 8.150 nan 0.000 0.493 65 Q N -0.512 119.177 119.800 -0.186 0.000 2.282 65 Q HA 0.167 4.593 4.340 0.144 0.000 0.206 65 Q C -0.477 175.445 176.000 -0.131 0.000 0.878 65 Q CA 0.123 55.821 55.803 -0.176 0.000 0.944 65 Q CB 0.307 28.891 28.738 -0.255 0.000 1.100 65 Q HN 0.719 nan 8.270 nan 0.000 0.509 66 N N -0.823 117.830 118.700 -0.079 0.000 4.046 66 N HA 0.514 5.340 4.740 0.144 0.000 0.217 66 N C -2.213 173.423 175.510 0.209 0.000 1.317 66 N CA -0.020 53.058 53.050 0.046 0.000 0.871 66 N CB 1.080 39.594 38.487 0.045 0.000 1.461 66 N HN -0.001 nan 8.380 nan 0.000 0.489 67 A N 0.398 123.272 122.820 0.090 0.000 2.601 67 A HA 0.704 5.110 4.320 0.144 0.000 0.291 67 A C -1.292 176.242 177.584 -0.083 0.000 1.075 67 A CA -0.597 51.446 52.037 0.011 0.000 0.671 67 A CB 0.430 19.370 19.000 -0.100 0.000 1.277 67 A HN 0.812 nan 8.150 nan 0.000 0.417 68 I N -1.731 118.749 120.570 -0.150 0.000 2.822 68 I HA 0.792 5.048 4.170 0.144 0.000 0.312 68 I C 1.174 177.152 176.117 -0.233 0.000 1.011 68 I CA -0.418 60.751 61.300 -0.220 0.000 1.105 68 I CB 1.806 39.605 38.000 -0.334 0.000 1.291 68 I HN 0.796 nan 8.210 nan 0.000 0.474 69 A N 3.066 125.743 122.820 -0.240 0.000 1.865 69 A HA -0.002 4.404 4.320 0.144 0.000 0.217 69 A C 1.083 178.574 177.584 -0.155 0.000 1.191 69 A CA 1.281 53.206 52.037 -0.188 0.000 0.623 69 A CB -0.345 18.560 19.000 -0.158 0.000 0.826 69 A HN 0.786 nan 8.150 nan 0.000 0.444 70 K N -0.688 119.600 120.400 -0.187 0.000 2.395 70 K HA 0.537 4.943 4.320 0.144 0.000 0.247 70 K C -0.739 175.844 176.600 -0.027 0.000 0.973 70 K CA -0.596 55.645 56.287 -0.077 0.000 0.828 70 K CB 1.905 34.402 32.500 -0.006 0.000 1.272 70 K HN 0.159 nan 8.250 nan 0.000 0.439 71 S N -0.132 115.611 115.700 0.071 0.000 2.600 71 S HA 0.628 5.184 4.470 0.144 0.000 0.265 71 S C 0.382 175.163 174.600 0.301 0.000 1.325 71 S CA 0.385 58.675 58.200 0.149 0.000 1.002 71 S CB 1.088 64.335 63.200 0.078 0.000 0.921 71 S HN 0.883 nan 8.310 nan 0.000 0.554 72 G N -0.038 108.921 108.800 0.266 0.000 2.291 72 G HA2 0.351 4.397 3.960 0.144 0.000 0.249 72 G HA3 0.351 4.397 3.960 0.144 0.000 0.249 72 G C -0.988 173.774 174.900 -0.229 0.000 1.340 72 G CA -0.334 44.792 45.100 0.043 0.000 1.017 72 G HN 1.034 nan 8.290 nan 0.000 0.470 73 A N -0.041 122.337 122.820 -0.736 0.000 3.037 73 A HA 0.673 5.079 4.320 0.144 0.000 0.272 73 A C -0.661 176.404 177.584 -0.864 0.000 1.723 73 A CA 0.038 51.698 52.037 -0.629 0.000 1.413 73 A CB -1.233 17.477 19.000 -0.484 0.000 1.112 73 A HN 0.973 nan 8.150 nan 0.000 0.606 74 F N 0.328 120.253 119.950 -0.041 0.000 2.646 74 F HA 0.196 4.811 4.527 0.148 0.000 0.336 74 F C 0.626 176.392 175.800 -0.055 0.000 1.437 74 F CA -0.657 57.316 58.000 -0.045 0.000 1.142 74 F CB 0.490 39.459 39.000 -0.050 0.000 1.530 74 F HN 0.143 nan 8.300 nan 0.000 0.591 75 T N 1.048 115.626 114.554 0.040 0.000 2.866 75 T HA 0.348 4.785 4.350 0.144 0.000 0.293 75 T C 1.209 175.917 174.700 0.013 0.000 1.005 75 T CA 1.654 63.758 62.100 0.007 0.000 1.162 75 T CB 0.515 69.373 68.868 -0.016 0.000 0.968 75 T HN 0.979 nan 8.240 nan 0.000 0.530 76 G N 3.101 111.892 108.800 -0.015 0.000 2.258 76 G HA2 -0.184 3.862 3.960 0.144 0.000 0.233 76 G HA3 -0.184 3.862 3.960 0.144 0.000 0.233 76 G C 0.060 174.924 174.900 -0.060 0.000 1.006 76 G CA -0.383 44.697 45.100 -0.033 0.000 0.620 76 G HN 0.613 nan 8.290 nan 0.000 0.511 77 E N 0.029 120.201 120.200 -0.047 0.000 2.283 77 E HA 0.629 5.065 4.350 0.144 0.000 0.267 77 E C -0.113 176.349 176.600 -0.230 0.000 1.045 77 E CA -0.496 55.841 56.400 -0.105 0.000 0.884 77 E CB 2.130 31.801 29.700 -0.048 0.000 1.106 77 E HN 0.235 nan 8.360 nan 0.000 0.408 78 V N 1.564 121.238 119.914 -0.401 0.000 2.495 78 V HA 0.255 4.461 4.120 0.144 0.000 0.298 78 V C 0.285 176.208 176.094 -0.284 0.000 1.031 78 V CA -0.611 61.382 62.300 -0.512 0.000 0.871 78 V CB 1.700 32.802 31.823 -1.202 0.000 0.988 78 V HN 0.759 nan 8.190 nan 0.000 0.432 79 S N 4.615 120.203 115.700 -0.187 0.000 2.687 79 S HA 0.579 5.135 4.470 0.144 0.000 0.283 79 S C 0.936 175.484 174.600 -0.086 0.000 1.170 79 S CA -0.749 57.372 58.200 -0.131 0.000 1.008 79 S CB 1.256 64.408 63.200 -0.080 0.000 1.026 79 S HN 0.476 nan 8.310 nan 0.000 0.541 80 L N 0.611 121.768 121.223 -0.109 0.000 2.017 80 L HA 0.028 4.454 4.340 0.144 0.000 0.208 80 L C -0.763 176.198 176.870 0.150 0.000 1.073 80 L CA 1.131 55.913 54.840 -0.096 0.000 0.745 80 L CB -1.811 40.084 42.059 -0.274 0.000 0.894 80 L HN 0.499 nan 8.230 nan 0.000 0.432 81 P HA -0.200 nan 4.420 nan 0.000 0.216 81 P C 1.835 179.209 177.300 0.124 0.000 1.150 81 P CA 1.569 64.742 63.100 0.121 0.000 0.843 81 P CB 0.037 31.778 31.700 0.069 0.000 0.787 82 I N -1.460 119.158 120.570 0.079 0.000 2.142 82 I HA -0.244 4.013 4.170 0.144 0.000 0.240 82 I C 2.297 178.495 176.117 0.136 0.000 1.078 82 I CA 1.433 62.770 61.300 0.062 0.000 1.343 82 I CB -0.659 37.319 38.000 -0.037 0.000 1.046 82 I HN -0.095 nan 8.210 nan 0.000 0.405 83 L N 0.481 121.810 121.223 0.177 0.000 2.042 83 L HA -0.271 4.155 4.340 0.144 0.000 0.210 83 L C 2.659 179.726 176.870 0.329 0.000 1.076 83 L CA 1.509 56.532 54.840 0.304 0.000 0.749 83 L CB -0.646 41.660 42.059 0.410 0.000 0.893 83 L HN 0.235 nan 8.230 nan 0.000 0.432 84 K N 0.419 121.009 120.400 0.317 0.000 2.009 84 K HA -0.284 4.122 4.320 0.144 0.000 0.210 84 K C 1.792 178.457 176.600 0.108 0.000 1.049 84 K CA 2.312 58.674 56.287 0.126 0.000 0.929 84 K CB -0.192 32.388 32.500 0.134 0.000 0.714 84 K HN 0.223 nan 8.250 nan 0.000 0.440 85 D N -0.615 119.869 120.400 0.140 0.000 2.182 85 D HA -0.192 4.534 4.640 0.144 0.000 0.201 85 D C 1.488 177.897 176.300 0.182 0.000 0.986 85 D CA 0.876 54.953 54.000 0.129 0.000 0.847 85 D CB -0.056 40.819 40.800 0.124 0.000 0.942 85 D HN 0.211 nan 8.370 nan 0.000 0.467 86 F N -0.233 119.749 119.950 0.052 0.000 2.780 86 F HA 0.232 4.843 4.527 0.140 0.000 0.299 86 F C 1.771 177.602 175.800 0.052 0.000 1.146 86 F CA 0.956 58.989 58.000 0.056 0.000 1.428 86 F CB 0.355 39.401 39.000 0.077 0.000 1.115 86 F HN 0.104 nan 8.300 nan 0.000 0.583 87 G N 0.618 109.475 108.800 0.094 0.000 2.132 87 G HA2 -0.206 3.840 3.960 0.144 0.000 0.228 87 G HA3 -0.206 3.840 3.960 0.144 0.000 0.228 87 G C -0.318 174.626 174.900 0.073 0.000 1.000 87 G CA 0.150 45.260 45.100 0.017 0.000 0.693 87 G HN 0.182 nan 8.290 nan 0.000 0.515 88 V N 0.656 120.660 119.914 0.150 0.000 2.350 88 V HA 0.529 4.736 4.120 0.144 0.000 0.276 88 V C 0.818 176.924 176.094 0.020 0.000 1.028 88 V CA 0.286 62.705 62.300 0.199 0.000 0.860 88 V CB 1.509 33.541 31.823 0.348 0.000 0.990 88 V HN 0.369 nan 8.190 nan 0.000 0.453 89 N N 3.270 121.979 118.700 0.015 0.000 2.159 89 N HA 0.174 5.000 4.740 0.144 0.000 0.217 89 N C -0.679 174.828 175.510 -0.004 0.000 1.223 89 N CA -0.188 52.709 53.050 -0.256 0.000 0.896 89 N CB 0.505 38.933 38.487 -0.100 0.000 1.064 89 N HN 0.608 nan 8.380 nan 0.000 0.518 90 W N 0.566 121.926 121.300 0.100 0.000 2.761 90 W HA 0.638 5.337 4.660 0.066 0.000 0.340 90 W C -0.741 175.934 176.519 0.261 0.000 1.072 90 W CA -0.646 56.802 57.345 0.171 0.000 1.215 90 W CB 1.208 30.712 29.460 0.073 0.000 1.420 90 W HN -0.261 nan 8.180 nan 0.000 0.519 91 I N 1.935 122.734 120.570 0.381 0.000 2.722 91 I HA 0.414 4.670 4.170 0.144 0.000 0.292 91 I C -1.516 174.687 176.117 0.144 0.000 1.267 91 I CA -0.921 60.514 61.300 0.224 0.000 1.036 91 I CB 1.562 39.617 38.000 0.092 0.000 1.281 91 I HN 0.042 nan 8.210 nan 0.000 0.423 92 V N 7.672 127.648 119.914 0.103 0.000 2.432 92 V HA 0.454 4.660 4.120 0.144 0.000 0.275 92 V C -0.130 175.987 176.094 0.038 0.000 1.043 92 V CA -0.253 62.094 62.300 0.078 0.000 0.925 92 V CB 1.233 33.097 31.823 0.069 0.000 0.985 92 V HN 0.455 nan 8.190 nan 0.000 0.466 93 L N 3.635 124.874 121.223 0.026 0.000 2.386 93 L HA 0.733 5.159 4.340 0.144 0.000 0.271 93 L C 0.910 177.787 176.870 0.011 0.000 0.993 93 L CA -0.318 54.523 54.840 0.001 0.000 0.819 93 L CB 1.988 44.019 42.059 -0.046 0.000 1.294 93 L HN 0.848 nan 8.230 nan 0.000 0.414 94 G N 0.571 109.383 108.800 0.020 0.000 2.147 94 G HA2 -0.255 3.791 3.960 0.144 0.000 0.244 94 G HA3 -0.255 3.791 3.960 0.144 0.000 0.244 94 G C 0.292 175.198 174.900 0.009 0.000 1.005 94 G CA -0.078 45.024 45.100 0.003 0.000 0.713 94 G HN 0.784 nan 8.290 nan 0.000 0.515 95 H N 1.202 120.254 119.070 -0.030 0.000 3.038 95 H HA 0.168 4.788 4.556 0.107 0.000 0.338 95 H C 2.199 177.484 175.328 -0.073 0.000 1.041 95 H CA 1.304 57.325 56.048 -0.044 0.000 1.394 95 H CB 0.865 30.613 29.762 -0.022 0.000 1.357 95 H HN 0.504 nan 8.280 nan 0.000 0.600 96 S N 3.376 118.810 115.700 -0.443 0.000 2.399 96 S HA -0.299 4.258 4.470 0.144 0.000 0.235 96 S C 1.577 176.061 174.600 -0.193 0.000 1.063 96 S CA 1.998 60.013 58.200 -0.307 0.000 1.070 96 S CB -0.287 62.680 63.200 -0.388 0.000 0.904 96 S HN 0.800 nan 8.310 nan 0.000 0.456 97 E N 0.941 121.168 120.200 0.044 0.000 2.106 97 E HA -0.036 4.400 4.350 0.144 0.000 0.192 97 E C 2.572 179.046 176.600 -0.210 0.000 0.984 97 E CA 1.059 57.347 56.400 -0.186 0.000 0.806 97 E CB -0.106 29.684 29.700 0.150 0.000 0.750 97 E HN 0.569 nan 8.360 nan 0.000 0.458 98 R N 0.345 120.886 120.500 0.069 0.000 2.119 98 R HA 0.045 4.471 4.340 0.144 0.000 0.222 98 R C 2.244 178.555 176.300 0.018 0.000 1.088 98 R CA 0.619 56.824 56.100 0.175 0.000 0.984 98 R CB -0.098 30.347 30.300 0.241 0.000 0.884 98 R HN 0.090 nan 8.270 nan 0.000 0.447 99 R N 0.512 120.976 120.500 -0.059 0.000 2.092 99 R HA -0.038 4.388 4.340 0.144 0.000 0.231 99 R C 2.241 178.449 176.300 -0.154 0.000 1.119 99 R CA 1.428 57.475 56.100 -0.088 0.000 0.970 99 R CB -0.214 30.026 30.300 -0.099 0.000 0.864 99 R HN 0.165 nan 8.270 nan 0.000 0.440 100 A N 0.049 122.688 122.820 -0.300 0.000 1.878 100 A HA -0.077 4.329 4.320 0.144 0.000 0.213 100 A C 1.407 178.798 177.584 -0.321 0.000 1.192 100 A CA 0.901 52.708 52.037 -0.384 0.000 0.619 100 A CB -0.233 18.370 19.000 -0.662 0.000 0.837 100 A HN 0.251 nan 8.150 nan 0.000 0.446 101 Y N -2.907 117.171 120.300 -0.369 0.000 2.503 101 Y HA 0.192 4.829 4.550 0.146 0.000 0.277 101 Y C 0.666 176.196 175.900 -0.617 0.000 1.102 101 Y CA -0.166 57.548 58.100 -0.643 0.000 1.261 101 Y CB -0.081 37.660 38.460 -1.199 0.000 1.096 101 Y HN 0.387 nan 8.280 nan 0.000 0.546 102 Y N -0.919 119.471 120.300 0.150 0.000 2.716 102 Y HA 0.547 5.179 4.550 0.138 0.000 0.260 102 Y C 1.493 177.424 175.900 0.052 0.000 1.141 102 Y CA -0.924 57.234 58.100 0.097 0.000 1.168 102 Y CB 0.689 39.208 38.460 0.097 0.000 1.189 102 Y HN 0.132 nan 8.280 nan 0.000 0.549 103 G N 0.367 109.231 108.800 0.108 0.000 2.148 103 G HA2 -0.287 3.760 3.960 0.144 0.000 0.254 103 G HA3 -0.287 3.760 3.960 0.144 0.000 0.254 103 G C -0.039 174.887 174.900 0.044 0.000 0.981 103 G CA -0.144 44.995 45.100 0.067 0.000 0.670 103 G HN 0.444 nan 8.290 nan 0.000 0.528 104 E N 2.272 122.498 120.200 0.043 0.000 1.932 104 E HA 0.353 4.789 4.350 0.144 0.000 0.275 104 E C 1.255 177.851 176.600 -0.007 0.000 1.159 104 E CA 0.353 56.766 56.400 0.021 0.000 0.905 104 E CB 0.306 30.025 29.700 0.032 0.000 1.059 104 E HN 0.546 nan 8.360 nan 0.000 0.400 105 T N 0.448 114.998 114.554 -0.008 0.000 2.698 105 T HA 0.060 4.496 4.350 0.144 0.000 0.295 105 T C 1.204 175.890 174.700 -0.024 0.000 1.007 105 T CA -0.684 61.406 62.100 -0.017 0.000 0.980 105 T CB 0.710 69.571 68.868 -0.011 0.000 1.036 105 T HN 0.176 nan 8.240 nan 0.000 0.526 106 N N 0.524 119.207 118.700 -0.028 0.000 2.104 106 N HA -0.137 4.689 4.740 0.144 0.000 0.190 106 N C 1.830 177.323 175.510 -0.028 0.000 1.024 106 N CA 1.698 54.728 53.050 -0.033 0.000 0.853 106 N CB -0.593 37.872 38.487 -0.035 0.000 1.008 106 N HN 0.914 nan 8.380 nan 0.000 0.424 107 E N 0.956 121.143 120.200 -0.020 0.000 2.058 107 E HA -0.140 4.297 4.350 0.144 0.000 0.194 107 E C 2.002 178.588 176.600 -0.024 0.000 0.997 107 E CA 0.935 57.324 56.400 -0.018 0.000 0.801 107 E CB -0.184 29.509 29.700 -0.010 0.000 0.746 107 E HN 0.297 nan 8.360 nan 0.000 0.450 108 I N 0.781 121.337 120.570 -0.022 0.000 2.163 108 I HA -0.272 3.984 4.170 0.144 0.000 0.243 108 I C 2.493 178.588 176.117 -0.036 0.000 1.085 108 I CA 0.945 62.229 61.300 -0.026 0.000 1.347 108 I CB -0.268 37.724 38.000 -0.015 0.000 1.044 108 I HN 0.110 nan 8.210 nan 0.000 0.408 109 V N 1.180 121.074 119.914 -0.034 0.000 2.287 109 V HA -0.336 3.870 4.120 0.144 0.000 0.248 109 V C 2.758 178.817 176.094 -0.058 0.000 1.053 109 V CA 2.112 64.386 62.300 -0.043 0.000 1.027 109 V CB -1.133 30.665 31.823 -0.042 0.000 0.646 109 V HN 0.521 nan 8.190 nan 0.000 0.447 110 A N -0.285 122.505 122.820 -0.052 0.000 1.940 110 A HA -0.280 4.127 4.320 0.144 0.000 0.219 110 A C 2.013 179.560 177.584 -0.062 0.000 1.176 110 A CA 2.178 54.182 52.037 -0.056 0.000 0.631 110 A CB -0.617 18.361 19.000 -0.035 0.000 0.814 110 A HN 0.559 nan 8.150 nan 0.000 0.446 111 D N -0.441 119.926 120.400 -0.055 0.000 2.123 111 D HA -0.078 4.648 4.640 0.144 0.000 0.200 111 D C 1.977 178.228 176.300 -0.081 0.000 0.976 111 D CA 1.176 55.140 54.000 -0.059 0.000 0.831 111 D CB -0.229 40.541 40.800 -0.050 0.000 0.974 111 D HN 0.484 nan 8.370 nan 0.000 0.469 112 K N 0.427 120.774 120.400 -0.088 0.000 2.026 112 K HA -0.084 4.322 4.320 0.144 0.000 0.208 112 K C 2.198 178.720 176.600 -0.131 0.000 1.048 112 K CA 0.705 56.924 56.287 -0.114 0.000 0.929 112 K CB -0.154 32.285 32.500 -0.101 0.000 0.713 112 K HN -0.008 nan 8.250 nan 0.000 0.439 113 V N 1.497 121.340 119.914 -0.118 0.000 2.287 113 V HA -0.283 3.923 4.120 0.144 0.000 0.248 113 V C 2.405 178.415 176.094 -0.140 0.000 1.053 113 V CA 2.107 64.325 62.300 -0.137 0.000 1.027 113 V CB -0.777 30.961 31.823 -0.143 0.000 0.646 113 V HN 0.377 nan 8.190 nan 0.000 0.447 114 A N -0.041 122.709 122.820 -0.116 0.000 1.902 114 A HA -0.134 4.272 4.320 0.144 0.000 0.217 114 A C 2.414 179.946 177.584 -0.086 0.000 1.181 114 A CA 2.214 54.192 52.037 -0.098 0.000 0.623 114 A CB -0.793 18.165 19.000 -0.070 0.000 0.818 114 A HN 0.588 nan 8.150 nan 0.000 0.443 115 A N -0.308 122.456 122.820 -0.094 0.000 1.930 115 A HA 0.211 4.617 4.320 0.144 0.000 0.217 115 A C 2.487 180.010 177.584 -0.101 0.000 1.175 115 A CA 1.954 53.937 52.037 -0.090 0.000 0.627 115 A CB -0.929 18.007 19.000 -0.107 0.000 0.815 115 A HN 1.016 nan 8.150 nan 0.000 0.443 116 A N -0.620 122.103 122.820 -0.161 0.000 1.898 116 A HA 0.027 4.434 4.320 0.144 0.000 0.216 116 A C 2.235 179.821 177.584 0.003 0.000 1.181 116 A CA 1.682 53.587 52.037 -0.219 0.000 0.620 116 A CB -0.920 17.879 19.000 -0.335 0.000 0.819 116 A HN 0.344 nan 8.150 nan 0.000 0.442 117 V N -0.064 119.820 119.914 -0.050 0.000 2.295 117 V HA -0.268 3.938 4.120 0.144 0.000 0.246 117 V C 3.079 179.171 176.094 -0.004 0.000 1.049 117 V CA 2.002 64.276 62.300 -0.043 0.000 1.024 117 V CB -1.162 30.589 31.823 -0.120 0.000 0.648 117 V HN 0.617 nan 8.190 nan 0.000 0.447 118 A N -1.005 121.808 122.820 -0.011 0.000 1.978 118 A HA -0.229 4.178 4.320 0.144 0.000 0.220 118 A C 2.397 180.006 177.584 0.042 0.000 1.170 118 A CA 2.281 54.322 52.037 0.006 0.000 0.636 118 A CB -0.605 18.392 19.000 -0.005 0.000 0.810 118 A HN 0.497 nan 8.150 nan 0.000 0.448 119 S N -2.140 113.616 115.700 0.094 0.000 2.561 119 S HA 0.310 4.866 4.470 0.144 0.000 0.225 119 S C 1.424 176.128 174.600 0.174 0.000 0.977 119 S CA 1.063 59.370 58.200 0.179 0.000 0.926 119 S CB -0.019 63.379 63.200 0.331 0.000 0.769 119 S HN 1.630 nan 8.310 nan 0.000 0.533 120 G N 0.449 109.320 108.800 0.118 0.000 2.159 120 G HA2 -0.213 3.834 3.960 0.144 0.000 0.227 120 G HA3 -0.213 3.834 3.960 0.144 0.000 0.227 120 G C -0.008 174.845 174.900 -0.079 0.000 0.986 120 G CA -0.534 44.563 45.100 -0.006 0.000 0.651 120 G HN 0.377 nan 8.290 nan 0.000 0.523 121 F N 1.248 121.129 119.950 -0.115 0.000 2.459 121 F HA 0.623 5.230 4.527 0.133 0.000 0.346 121 F C 1.270 176.886 175.800 -0.306 0.000 1.128 121 F CA -0.409 57.487 58.000 -0.174 0.000 1.268 121 F CB 0.589 39.512 39.000 -0.129 0.000 1.161 121 F HN -0.078 nan 8.300 nan 0.000 0.583 122 M N 3.191 122.546 119.600 -0.409 0.000 2.162 122 M HA 0.265 4.831 4.480 0.144 0.000 0.356 122 M C -0.758 175.227 176.300 -0.524 0.000 1.303 122 M CA -0.322 54.501 55.300 -0.794 0.000 1.116 122 M CB 0.752 32.116 32.600 -2.060 0.000 1.632 122 M HN 0.150 nan 8.290 nan 0.000 0.469 123 V N 5.639 125.347 119.914 -0.343 0.000 2.409 123 V HA 0.463 4.669 4.120 0.144 0.000 0.291 123 V C 0.135 176.182 176.094 -0.079 0.000 1.020 123 V CA -0.624 61.588 62.300 -0.148 0.000 0.848 123 V CB 1.872 33.613 31.823 -0.137 0.000 0.990 123 V HN 0.662 nan 8.190 nan 0.000 0.430 124 I N 4.589 125.183 120.570 0.040 0.000 2.287 124 I HA 0.496 4.752 4.170 0.144 0.000 0.290 124 I C 0.644 176.784 176.117 0.039 0.000 1.069 124 I CA -0.153 61.201 61.300 0.091 0.000 1.237 124 I CB 1.084 39.196 38.000 0.187 0.000 1.418 124 I HN 0.690 nan 8.210 nan 0.000 0.481 125 A N 6.423 129.244 122.820 0.002 0.000 2.260 125 A HA 0.481 4.887 4.320 0.144 0.000 0.308 125 A C -0.270 177.309 177.584 -0.008 0.000 1.254 125 A CA -0.351 51.671 52.037 -0.024 0.000 0.874 125 A CB 0.278 19.236 19.000 -0.070 0.000 1.153 125 A HN 0.772 nan 8.150 nan 0.000 0.527 126 C N 3.881 123.169 119.300 -0.019 0.000 2.330 126 C HA 0.688 5.234 4.460 0.144 0.000 0.344 126 C C 0.562 175.507 174.990 -0.074 0.000 1.273 126 C CA -0.474 58.513 59.018 -0.052 0.000 1.879 126 C CB -1.090 26.598 27.740 -0.087 0.000 2.376 126 C HN 0.756 nan 8.230 nan 0.000 0.534 127 I N 0.747 121.275 120.570 -0.069 0.000 3.145 127 I HA 1.048 5.304 4.170 0.144 0.000 0.313 127 I C -0.053 176.010 176.117 -0.090 0.000 1.122 127 I CA -0.572 60.694 61.300 -0.056 0.000 0.987 127 I CB 2.255 40.252 38.000 -0.005 0.000 1.236 127 I HN 0.822 nan 8.210 nan 0.000 0.453 128 G N 1.935 110.707 108.800 -0.047 0.000 2.329 128 G HA2 0.301 4.347 3.960 0.144 0.000 0.308 128 G HA3 0.301 4.347 3.960 0.144 0.000 0.308 128 G C -1.815 173.079 174.900 -0.011 0.000 1.587 128 G CA -0.584 44.464 45.100 -0.086 0.000 0.978 128 G HN 1.051 nan 8.290 nan 0.000 0.685 129 E N -0.129 120.130 120.200 0.098 0.000 2.232 129 E HA 0.758 5.194 4.350 0.144 0.000 0.264 129 E C 0.432 177.120 176.600 0.147 0.000 0.973 129 E CA -0.110 56.345 56.400 0.091 0.000 0.849 129 E CB 1.430 31.177 29.700 0.078 0.000 1.198 129 E HN 0.980 nan 8.360 nan 0.000 0.407 130 T N -0.888 113.720 114.554 0.090 0.000 2.847 130 T HA 0.171 4.607 4.350 0.144 0.000 0.279 130 T C 1.300 176.103 174.700 0.171 0.000 0.984 130 T CA -0.644 61.515 62.100 0.098 0.000 0.988 130 T CB 0.708 69.595 68.868 0.031 0.000 1.040 130 T HN 0.384 nan 8.240 nan 0.000 0.528 131 L N 1.142 122.476 121.223 0.185 0.000 2.013 131 L HA -0.152 4.275 4.340 0.144 0.000 0.212 131 L C 2.826 179.754 176.870 0.097 0.000 1.073 131 L CA 2.249 57.210 54.840 0.202 0.000 0.753 131 L CB -1.276 40.880 42.059 0.162 0.000 0.890 131 L HN 0.935 nan 8.230 nan 0.000 0.432 132 Q N -1.670 118.165 119.800 0.059 0.000 2.331 132 Q HA -0.148 4.278 4.340 0.144 0.000 0.203 132 Q C 1.760 177.764 176.000 0.007 0.000 0.944 132 Q CA 1.140 56.960 55.803 0.027 0.000 0.892 132 Q CB -0.448 28.303 28.738 0.022 0.000 0.983 132 Q HN 0.623 nan 8.270 nan 0.000 0.482 133 E N 1.614 121.819 120.200 0.008 0.000 2.038 133 E HA -0.213 4.223 4.350 0.144 0.000 0.195 133 E C 2.129 178.705 176.600 -0.041 0.000 1.000 133 E CA 1.377 57.770 56.400 -0.011 0.000 0.803 133 E CB -0.131 29.567 29.700 -0.003 0.000 0.750 133 E HN 0.320 nan 8.360 nan 0.000 0.448 134 R N 1.101 121.561 120.500 -0.068 0.000 2.103 134 R HA -0.192 4.234 4.340 0.144 0.000 0.242 134 R C 1.769 177.991 176.300 -0.131 0.000 1.142 134 R CA 1.710 57.707 56.100 -0.171 0.000 0.960 134 R CB 0.015 30.099 30.300 -0.361 0.000 0.858 134 R HN 0.189 nan 8.270 nan 0.000 0.439 135 E N -0.205 119.954 120.200 -0.069 0.000 2.435 135 E HA -0.045 4.391 4.350 0.144 0.000 0.195 135 E C 1.223 177.802 176.600 -0.036 0.000 1.029 135 E CA 0.938 57.309 56.400 -0.047 0.000 0.865 135 E CB 0.424 30.116 29.700 -0.012 0.000 0.833 135 E HN 0.448 nan 8.360 nan 0.000 0.510 136 S N -0.389 115.290 115.700 -0.035 0.000 2.605 136 S HA 0.265 4.821 4.470 0.144 0.000 0.217 136 S C 1.446 176.024 174.600 -0.036 0.000 0.958 136 S CA 0.177 58.360 58.200 -0.028 0.000 0.919 136 S CB 0.430 63.619 63.200 -0.019 0.000 0.780 136 S HN 0.286 nan 8.310 nan 0.000 0.507 137 G N 1.981 110.749 108.800 -0.054 0.000 2.147 137 G HA2 -0.270 3.776 3.960 0.144 0.000 0.244 137 G HA3 -0.270 3.776 3.960 0.144 0.000 0.244 137 G C 0.404 175.272 174.900 -0.053 0.000 1.005 137 G CA 0.082 45.148 45.100 -0.057 0.000 0.713 137 G HN 0.571 nan 8.290 nan 0.000 0.515 138 R N -0.293 120.175 120.500 -0.053 0.000 2.633 138 R HA 0.270 4.696 4.340 0.144 0.000 0.348 138 R C 1.987 178.259 176.300 -0.045 0.000 1.100 138 R CA 0.408 56.483 56.100 -0.042 0.000 1.068 138 R CB 0.069 30.350 30.300 -0.031 0.000 1.351 138 R HN 0.278 nan 8.270 nan 0.000 0.575 139 T N 1.215 115.729 114.554 -0.067 0.000 2.622 139 T HA -0.230 4.206 4.350 0.144 0.000 0.266 139 T C 2.037 176.716 174.700 -0.036 0.000 1.047 139 T CA 2.011 64.077 62.100 -0.057 0.000 1.159 139 T CB -0.075 68.730 68.868 -0.105 0.000 0.863 139 T HN 0.432 nan 8.240 nan 0.000 0.422 140 A N 0.556 123.348 122.820 -0.046 0.000 1.969 140 A HA 0.022 4.428 4.320 0.144 0.000 0.218 140 A C 2.577 180.133 177.584 -0.046 0.000 1.169 140 A CA 1.010 53.021 52.037 -0.044 0.000 0.635 140 A CB -0.870 18.112 19.000 -0.031 0.000 0.810 140 A HN 0.347 nan 8.150 nan 0.000 0.445 141 V N -0.479 119.412 119.914 -0.037 0.000 2.261 141 V HA -0.234 3.972 4.120 0.144 0.000 0.246 141 V C 2.589 178.654 176.094 -0.049 0.000 1.047 141 V CA 2.163 64.441 62.300 -0.036 0.000 1.015 141 V CB -0.682 31.126 31.823 -0.026 0.000 0.642 141 V HN 0.378 nan 8.190 nan 0.000 0.446 142 V N -0.571 119.319 119.914 -0.040 0.000 2.270 142 V HA -0.193 4.013 4.120 0.144 0.000 0.245 142 V C 2.393 178.455 176.094 -0.054 0.000 1.043 142 V CA 1.881 64.158 62.300 -0.039 0.000 1.014 142 V CB -0.371 31.441 31.823 -0.019 0.000 0.645 142 V HN 0.376 nan 8.190 nan 0.000 0.447 143 V N -0.028 119.864 119.914 -0.037 0.000 2.332 143 V HA -0.255 3.952 4.120 0.144 0.000 0.248 143 V C 2.261 178.254 176.094 -0.168 0.000 1.055 143 V CA 2.044 64.319 62.300 -0.042 0.000 1.038 143 V CB -0.543 31.297 31.823 0.029 0.000 0.651 143 V HN 0.443 nan 8.190 nan 0.000 0.450 144 L N -0.824 120.269 121.223 -0.216 0.000 2.179 144 L HA -0.096 4.330 4.340 0.144 0.000 0.208 144 L C 2.596 179.225 176.870 -0.401 0.000 1.096 144 L CA 1.411 55.986 54.840 -0.441 0.000 0.779 144 L CB -1.001 40.840 42.059 -0.363 0.000 0.922 144 L HN 0.323 nan 8.230 nan 0.000 0.443 145 T N -0.368 114.064 114.554 -0.203 0.000 2.684 145 T HA -0.264 4.173 4.350 0.144 0.000 0.267 145 T C 1.920 176.531 174.700 -0.148 0.000 1.036 145 T CA 1.588 63.606 62.100 -0.135 0.000 1.148 145 T CB -0.187 68.636 68.868 -0.074 0.000 0.863 145 T HN 0.392 nan 8.240 nan 0.000 0.436 146 Q N -0.181 119.533 119.800 -0.145 0.000 2.050 146 Q HA -0.046 4.381 4.340 0.144 0.000 0.202 146 Q C 2.378 178.284 176.000 -0.158 0.000 0.980 146 Q CA 1.187 56.918 55.803 -0.120 0.000 0.840 146 Q CB -0.301 28.383 28.738 -0.091 0.000 0.898 146 Q HN 0.386 nan 8.270 nan 0.000 0.424 147 I N 0.790 121.199 120.570 -0.268 0.000 2.315 147 I HA -0.161 4.095 4.170 0.144 0.000 0.248 147 I C 2.014 177.946 176.117 -0.308 0.000 1.117 147 I CA 1.196 62.318 61.300 -0.297 0.000 1.404 147 I CB -0.566 37.183 38.000 -0.418 0.000 1.071 147 I HN 0.108 nan 8.210 nan 0.000 0.419 148 A N 0.708 123.253 122.820 -0.459 0.000 1.917 148 A HA -0.190 4.216 4.320 0.144 0.000 0.219 148 A C 2.534 180.148 177.584 0.050 0.000 1.182 148 A CA 2.139 54.128 52.037 -0.081 0.000 0.633 148 A CB -1.422 17.574 19.000 -0.005 0.000 0.819 148 A HN 0.543 nan 8.150 nan 0.000 0.448 149 A N -0.347 122.461 122.820 -0.019 0.000 1.940 149 A HA -0.104 4.302 4.320 0.144 0.000 0.219 149 A C 2.145 179.737 177.584 0.013 0.000 1.176 149 A CA 1.632 53.670 52.037 0.002 0.000 0.631 149 A CB -0.563 18.423 19.000 -0.024 0.000 0.814 149 A HN 0.530 nan 8.150 nan 0.000 0.446 150 I N -0.603 119.967 120.570 -0.001 0.000 2.193 150 I HA -0.211 4.045 4.170 0.144 0.000 0.240 150 I C 2.995 179.146 176.117 0.057 0.000 1.084 150 I CA 0.981 62.277 61.300 -0.008 0.000 1.365 150 I CB -0.394 37.576 38.000 -0.050 0.000 1.064 150 I HN 0.335 nan 8.210 nan 0.000 0.410 151 A N 1.694 124.642 122.820 0.212 0.000 1.940 151 A HA -0.266 4.141 4.320 0.144 0.000 0.219 151 A C 2.302 180.062 177.584 0.294 0.000 1.176 151 A CA 2.184 54.480 52.037 0.431 0.000 0.631 151 A CB -0.702 18.779 19.000 0.801 0.000 0.814 151 A HN 0.569 nan 8.150 nan 0.000 0.446 152 K N -0.959 119.567 120.400 0.210 0.000 2.283 152 K HA -0.082 4.325 4.320 0.144 0.000 0.202 152 K C 1.192 177.851 176.600 0.098 0.000 1.048 152 K CA 1.611 57.989 56.287 0.151 0.000 0.948 152 K CB -0.101 32.470 32.500 0.119 0.000 0.742 152 K HN 0.128 nan 8.250 nan 0.000 0.458 153 K N 0.767 121.209 120.400 0.069 0.000 2.444 153 K HA 0.295 4.701 4.320 0.144 0.000 0.193 153 K C -0.098 176.512 176.600 0.017 0.000 1.024 153 K CA 0.141 56.445 56.287 0.029 0.000 1.077 153 K CB 0.189 32.688 32.500 -0.003 0.000 0.833 153 K HN 0.154 nan 8.250 nan 0.000 0.517 154 L N -0.070 121.184 121.223 0.052 0.000 2.279 154 L HA 0.497 4.923 4.340 0.144 0.000 0.262 154 L C -0.044 176.900 176.870 0.124 0.000 1.019 154 L CA -1.244 53.613 54.840 0.028 0.000 0.823 154 L CB 1.511 43.513 42.059 -0.094 0.000 1.358 154 L HN -0.201 nan 8.230 nan 0.000 0.432 155 K N 0.147 120.619 120.400 0.120 0.000 2.352 155 K HA 0.340 4.746 4.320 0.144 0.000 0.240 155 K C 0.231 176.982 176.600 0.252 0.000 1.017 155 K CA -0.852 55.528 56.287 0.155 0.000 0.851 155 K CB 1.817 34.368 32.500 0.086 0.000 1.261 155 K HN 0.369 nan 8.250 nan 0.000 0.451 156 K N 0.918 121.441 120.400 0.204 0.000 2.020 156 K HA -0.168 4.238 4.320 0.144 0.000 0.212 156 K C 1.619 178.369 176.600 0.251 0.000 1.050 156 K CA 2.001 58.422 56.287 0.223 0.000 0.929 156 K CB -0.174 32.376 32.500 0.084 0.000 0.714 156 K HN 0.627 nan 8.250 nan 0.000 0.443 157 A N 1.272 124.181 122.820 0.147 0.000 2.125 157 A HA -0.149 4.257 4.320 0.144 0.000 0.219 157 A C 1.335 178.981 177.584 0.103 0.000 1.156 157 A CA 1.738 53.839 52.037 0.108 0.000 0.671 157 A CB -0.329 18.708 19.000 0.062 0.000 0.794 157 A HN 0.385 nan 8.150 nan 0.000 0.459 158 D N -1.035 119.425 120.400 0.099 0.000 2.219 158 D HA -0.150 4.576 4.640 0.144 0.000 0.205 158 D C 1.270 177.536 176.300 -0.057 0.000 0.970 158 D CA 0.811 54.799 54.000 -0.019 0.000 0.851 158 D CB -0.378 40.357 40.800 -0.109 0.000 0.943 158 D HN 0.759 nan 8.370 nan 0.000 0.488 159 W N 1.528 122.829 121.300 0.003 0.000 2.611 159 W HA 0.100 4.845 4.660 0.141 0.000 0.251 159 W C 2.271 178.789 176.519 -0.003 0.000 1.265 159 W CA 0.652 58.001 57.345 0.007 0.000 1.295 159 W CB -0.220 29.251 29.460 0.018 0.000 1.129 159 W HN -0.068 nan 8.180 nan 0.000 0.630 160 A N 0.100 123.016 122.820 0.160 0.000 2.119 160 A HA -0.095 4.311 4.320 0.144 0.000 0.217 160 A C 1.748 179.339 177.584 0.011 0.000 1.153 160 A CA 0.997 53.088 52.037 0.089 0.000 0.692 160 A CB -0.279 18.758 19.000 0.063 0.000 0.799 160 A HN 0.224 nan 8.150 nan 0.000 0.458 161 K N -0.296 120.076 120.400 -0.047 0.000 2.399 161 K HA 0.290 4.696 4.320 0.144 0.000 0.204 161 K C -0.732 175.752 176.600 -0.192 0.000 1.023 161 K CA 0.027 56.226 56.287 -0.146 0.000 1.127 161 K CB 0.901 33.312 32.500 -0.148 0.000 0.856 161 K HN 0.223 nan 8.250 nan 0.000 0.514 162 V N 2.059 121.891 119.914 -0.137 0.000 2.398 162 V HA 0.266 4.472 4.120 0.144 0.000 0.286 162 V C -0.151 175.932 176.094 -0.018 0.000 1.026 162 V CA -0.855 61.341 62.300 -0.172 0.000 0.868 162 V CB 1.941 33.499 31.823 -0.442 0.000 0.982 162 V HN -0.154 nan 8.190 nan 0.000 0.443 163 V N 5.764 125.669 119.914 -0.014 0.000 2.495 163 V HA 0.500 4.706 4.120 0.144 0.000 0.298 163 V C -0.274 175.870 176.094 0.083 0.000 1.031 163 V CA -0.654 61.698 62.300 0.087 0.000 0.871 163 V CB 1.981 33.890 31.823 0.144 0.000 0.988 163 V HN 0.569 nan 8.190 nan 0.000 0.432 164 I N 3.815 124.459 120.570 0.123 0.000 2.331 164 I HA 0.567 4.823 4.170 0.144 0.000 0.292 164 I C 0.522 176.692 176.117 0.088 0.000 0.998 164 I CA -0.281 61.078 61.300 0.099 0.000 1.267 164 I CB 1.376 39.450 38.000 0.125 0.000 1.386 164 I HN 0.721 nan 8.210 nan 0.000 0.476 165 A N 7.037 129.896 122.820 0.065 0.000 2.271 165 A HA 0.351 4.757 4.320 0.144 0.000 0.317 165 A C -0.964 176.638 177.584 0.029 0.000 1.245 165 A CA -0.488 51.585 52.037 0.060 0.000 0.857 165 A CB 0.255 19.285 19.000 0.051 0.000 1.175 165 A HN 0.567 nan 8.150 nan 0.000 0.512 166 Y N 2.655 122.902 120.300 -0.089 0.000 2.600 166 Y HA 0.283 4.916 4.550 0.138 0.000 0.351 166 Y C 0.157 176.001 175.900 -0.094 0.000 1.042 166 Y CA -0.306 57.739 58.100 -0.093 0.000 1.333 166 Y CB 0.260 38.627 38.460 -0.156 0.000 1.172 166 Y HN 0.693 nan 8.280 nan 0.000 0.517 167 E N 4.968 124.784 120.200 -0.640 0.000 2.070 167 E HA 0.306 4.742 4.350 0.144 0.000 0.282 167 E C -0.354 175.733 176.600 -0.855 0.000 1.104 167 E CA -0.320 55.688 56.400 -0.653 0.000 0.876 167 E CB 0.682 30.095 29.700 -0.479 0.000 1.055 167 E HN 0.760 nan 8.360 nan 0.000 0.401 168 A N 4.402 126.747 122.820 -0.792 0.000 3.037 168 A HA 0.100 4.506 4.320 0.144 0.000 0.272 168 A C 1.270 178.456 177.584 -0.662 0.000 1.723 168 A CA -0.286 51.369 52.037 -0.636 0.000 1.413 168 A CB -0.344 18.398 19.000 -0.430 0.000 1.112 168 A HN 0.529 nan 8.150 nan 0.000 0.606 169 V N 1.853 121.553 119.914 -0.357 0.000 2.392 169 V HA -0.248 3.958 4.120 0.144 0.000 0.249 169 V C 2.406 178.399 176.094 -0.167 0.000 1.059 169 V CA 2.143 64.311 62.300 -0.221 0.000 1.051 169 V CB -0.955 30.798 31.823 -0.116 0.000 0.658 169 V HN 1.094 nan 8.190 nan 0.000 0.455 170 W N 0.971 122.244 121.300 -0.045 0.000 2.421 170 W HA 0.013 4.759 4.660 0.144 0.000 0.270 170 W C 1.718 178.252 176.519 0.025 0.000 1.233 170 W CA 1.031 58.377 57.345 0.001 0.000 1.226 170 W CB -0.789 28.687 29.460 0.027 0.000 1.121 170 W HN 0.324 nan 8.180 nan 0.000 0.579 171 A N 0.613 122.938 122.820 -0.826 0.000 2.387 171 A HA 0.349 4.755 4.320 0.144 0.000 0.234 171 A C 0.511 177.893 177.584 -0.336 0.000 1.253 171 A CA -0.232 51.371 52.037 -0.724 0.000 0.894 171 A CB -0.439 17.834 19.000 -1.211 0.000 0.963 171 A HN 0.197 nan 8.150 nan 0.000 0.508 172 I N 0.181 120.607 120.570 -0.239 0.000 2.330 172 I HA 0.439 4.696 4.170 0.144 0.000 0.286 172 I C 1.214 177.291 176.117 -0.066 0.000 1.025 172 I CA 0.115 61.334 61.300 -0.135 0.000 1.197 172 I CB 1.044 38.967 38.000 -0.128 0.000 1.358 172 I HN 0.336 nan 8.210 nan 0.000 0.467 173 G N 3.979 112.756 108.800 -0.039 0.000 2.148 173 G HA2 -0.316 3.730 3.960 0.144 0.000 0.254 173 G HA3 -0.316 3.730 3.960 0.144 0.000 0.254 173 G C 0.722 175.625 174.900 0.005 0.000 0.981 173 G CA 0.733 45.828 45.100 -0.009 0.000 0.670 173 G HN 0.675 nan 8.290 nan 0.000 0.528 174 T N -3.366 111.192 114.554 0.007 0.000 3.022 174 T HA 0.468 4.904 4.350 0.144 0.000 0.250 174 T C 2.436 177.166 174.700 0.050 0.000 1.060 174 T CA 1.660 63.782 62.100 0.037 0.000 1.013 174 T CB 0.624 69.531 68.868 0.066 0.000 0.982 174 T HN 2.114 nan 8.240 nan 0.000 0.508 175 G N 1.838 110.663 108.800 0.041 0.000 2.299 175 G HA2 -0.233 3.813 3.960 0.144 0.000 0.237 175 G HA3 -0.233 3.813 3.960 0.144 0.000 0.237 175 G C 0.092 175.037 174.900 0.075 0.000 1.027 175 G CA -0.028 45.102 45.100 0.050 0.000 0.619 175 G HN 0.604 nan 8.290 nan 0.000 0.513 176 K N 1.016 121.483 120.400 0.111 0.000 2.270 176 K HA 0.561 4.967 4.320 0.144 0.000 0.276 176 K C 0.374 177.053 176.600 0.133 0.000 1.023 176 K CA -0.045 56.356 56.287 0.191 0.000 0.955 176 K CB 2.053 34.775 32.500 0.370 0.000 0.975 176 K HN 0.957 nan 8.250 nan 0.000 0.471 177 V N -0.280 119.740 119.914 0.176 0.000 2.398 177 V HA 0.645 4.852 4.120 0.144 0.000 0.286 177 V C -0.334 175.868 176.094 0.179 0.000 1.026 177 V CA -0.783 61.581 62.300 0.107 0.000 0.868 177 V CB 1.229 33.111 31.823 0.097 0.000 0.982 177 V HN 0.734 nan 8.190 nan 0.000 0.443 178 A N 5.038 127.887 122.820 0.047 0.000 2.279 178 A HA 0.653 5.060 4.320 0.144 0.000 0.306 178 A C 0.717 178.381 177.584 0.133 0.000 1.300 178 A CA 0.167 52.300 52.037 0.159 0.000 0.925 178 A CB -0.222 18.783 19.000 0.009 0.000 1.152 178 A HN 1.438 nan 8.150 nan 0.000 0.544 179 T N 1.142 115.797 114.554 0.168 0.000 2.860 179 T HA 0.332 4.769 4.350 0.144 0.000 0.299 179 T C -1.782 172.933 174.700 0.025 0.000 1.045 179 T CA -1.198 60.950 62.100 0.080 0.000 1.071 179 T CB 0.511 69.427 68.868 0.080 0.000 0.985 179 T HN 0.297 nan 8.240 nan 0.000 0.537 180 P HA -0.119 nan 4.420 nan 0.000 0.218 180 P C 1.693 178.960 177.300 -0.055 0.000 1.148 180 P CA 0.818 63.869 63.100 -0.082 0.000 0.822 180 P CB 0.071 31.733 31.700 -0.064 0.000 0.784 181 Q N 0.741 120.535 119.800 -0.010 0.000 2.020 181 Q HA -0.208 4.218 4.340 0.144 0.000 0.202 181 Q C 2.277 178.297 176.000 0.033 0.000 0.982 181 Q CA 1.959 57.763 55.803 0.003 0.000 0.838 181 Q CB -1.054 27.691 28.738 0.012 0.000 0.899 181 Q HN 0.359 nan 8.270 nan 0.000 0.423 182 Q N -0.695 119.160 119.800 0.091 0.000 2.124 182 Q HA -0.129 4.297 4.340 0.144 0.000 0.202 182 Q C 1.990 178.112 176.000 0.205 0.000 0.977 182 Q CA 1.528 57.430 55.803 0.165 0.000 0.850 182 Q CB -0.584 28.334 28.738 0.299 0.000 0.901 182 Q HN 0.351 nan 8.270 nan 0.000 0.429 183 A N 1.698 124.607 122.820 0.147 0.000 1.865 183 A HA -0.303 4.103 4.320 0.144 0.000 0.217 183 A C 2.223 179.842 177.584 0.060 0.000 1.191 183 A CA 1.996 54.098 52.037 0.107 0.000 0.623 183 A CB -0.775 17.990 19.000 -0.392 0.000 0.826 183 A HN 0.420 nan 8.150 nan 0.000 0.444 184 Q N 0.682 120.448 119.800 -0.058 0.000 2.096 184 Q HA -0.238 4.188 4.340 0.144 0.000 0.204 184 Q C 1.922 177.928 176.000 0.010 0.000 0.982 184 Q CA 2.648 58.413 55.803 -0.064 0.000 0.850 184 Q CB -0.493 28.197 28.738 -0.079 0.000 0.901 184 Q HN 0.853 nan 8.270 nan 0.000 0.422 185 E N -1.086 119.120 120.200 0.010 0.000 2.152 185 E HA -0.085 4.351 4.350 0.144 0.000 0.192 185 E C 1.809 178.387 176.600 -0.036 0.000 0.983 185 E CA 0.857 57.253 56.400 -0.007 0.000 0.818 185 E CB -0.344 29.350 29.700 -0.011 0.000 0.758 185 E HN 0.351 nan 8.360 nan 0.000 0.467 186 A N 1.924 124.705 122.820 -0.066 0.000 1.858 186 A HA -0.198 4.208 4.320 0.144 0.000 0.216 186 A C 2.091 179.528 177.584 -0.245 0.000 1.190 186 A CA 1.610 53.468 52.037 -0.298 0.000 0.617 186 A CB -1.114 17.414 19.000 -0.787 0.000 0.827 186 A HN 0.413 nan 8.150 nan 0.000 0.443 187 H N -0.701 118.246 119.070 -0.204 0.000 2.352 187 H HA -0.112 4.525 4.556 0.136 0.000 0.299 187 H C 2.565 177.862 175.328 -0.052 0.000 1.097 187 H CA 1.336 57.333 56.048 -0.085 0.000 1.311 187 H CB -0.102 29.650 29.762 -0.017 0.000 1.377 187 H HN 0.555 nan 8.280 nan 0.000 0.504 188 A N 1.126 123.988 122.820 0.070 0.000 1.902 188 A HA -0.142 4.264 4.320 0.144 0.000 0.217 188 A C 2.474 180.069 177.584 0.020 0.000 1.181 188 A CA 1.139 53.195 52.037 0.030 0.000 0.623 188 A CB -0.761 18.245 19.000 0.010 0.000 0.818 188 A HN 0.296 nan 8.150 nan 0.000 0.443 189 L N -0.062 121.159 121.223 -0.004 0.000 2.012 189 L HA -0.179 4.247 4.340 0.144 0.000 0.210 189 L C 2.295 179.196 176.870 0.051 0.000 1.073 189 L CA 1.915 56.760 54.840 0.008 0.000 0.748 189 L CB -0.328 41.707 42.059 -0.041 0.000 0.891 189 L HN 0.457 nan 8.230 nan 0.000 0.431 190 I N -0.900 119.674 120.570 0.007 0.000 2.142 190 I HA -0.319 3.937 4.170 0.144 0.000 0.240 190 I C 2.750 178.947 176.117 0.132 0.000 1.078 190 I CA 1.665 62.996 61.300 0.052 0.000 1.343 190 I CB -0.350 37.632 38.000 -0.030 0.000 1.046 190 I HN 0.255 nan 8.210 nan 0.000 0.405 191 R N 0.309 120.856 120.500 0.079 0.000 2.115 191 R HA -0.115 4.311 4.340 0.144 0.000 0.230 191 R C 2.438 178.764 176.300 0.044 0.000 1.111 191 R CA 1.337 57.476 56.100 0.064 0.000 0.976 191 R CB -0.022 30.304 30.300 0.043 0.000 0.870 191 R HN 0.208 nan 8.270 nan 0.000 0.445 192 S N 0.079 115.810 115.700 0.052 0.000 2.359 192 S HA -0.199 4.358 4.470 0.144 0.000 0.224 192 S C 1.160 175.776 174.600 0.027 0.000 1.035 192 S CA 1.451 59.667 58.200 0.026 0.000 1.018 192 S CB -0.386 62.835 63.200 0.036 0.000 0.876 192 S HN 0.552 nan 8.310 nan 0.000 0.448 193 W N 2.076 123.344 121.300 -0.055 0.000 2.335 193 W HA -0.190 4.557 4.660 0.144 0.000 0.311 193 W C 2.025 178.492 176.519 -0.087 0.000 1.213 193 W CA 1.358 58.671 57.345 -0.053 0.000 1.274 193 W CB -0.714 28.728 29.460 -0.031 0.000 1.148 193 W HN 0.011 nan 8.180 nan 0.000 0.498 194 V N 0.000 119.965 119.914 0.085 0.000 2.295 194 V HA -0.335 3.871 4.120 0.144 0.000 0.246 194 V C 2.507 178.398 176.094 -0.338 0.000 1.049 194 V CA 2.224 64.420 62.300 -0.174 0.000 1.024 194 V CB -1.440 30.338 31.823 -0.075 0.000 0.648 194 V HN 0.342 nan 8.190 nan 0.000 0.447 195 S N 0.543 116.116 115.700 -0.211 0.000 2.370 195 S HA -0.214 4.343 4.470 0.144 0.000 0.226 195 S C 2.179 176.624 174.600 -0.257 0.000 1.033 195 S CA 2.315 60.392 58.200 -0.205 0.000 1.011 195 S CB -0.307 62.818 63.200 -0.125 0.000 0.852 195 S HN 0.828 nan 8.310 nan 0.000 0.457 196 S N -0.402 115.114 115.700 -0.307 0.000 2.458 196 S HA 0.242 4.798 4.470 0.144 0.000 0.223 196 S C 1.662 176.017 174.600 -0.408 0.000 1.019 196 S CA 0.035 58.054 58.200 -0.301 0.000 0.937 196 S CB -0.075 62.975 63.200 -0.251 0.000 0.788 196 S HN 0.308 nan 8.310 nan 0.000 0.511 197 K N 0.319 120.327 120.400 -0.653 0.000 2.370 197 K HA 0.405 4.811 4.320 0.144 0.000 0.194 197 K C 1.204 177.485 176.600 -0.532 0.000 1.070 197 K CA 0.288 56.137 56.287 -0.730 0.000 0.998 197 K CB 0.273 31.906 32.500 -1.444 0.000 0.911 197 K HN 0.394 nan 8.250 nan 0.000 0.533 198 I N -1.289 118.965 120.570 -0.526 0.000 4.033 198 I HA 0.221 4.477 4.170 0.144 0.000 0.296 198 I C 0.737 176.643 176.117 -0.352 0.000 1.210 198 I CA 0.373 61.403 61.300 -0.451 0.000 1.341 198 I CB 0.325 37.895 38.000 -0.717 0.000 1.369 198 I HN 0.037 nan 8.210 nan 0.000 0.453 199 G N 0.555 109.153 108.800 -0.336 0.000 2.318 199 G HA2 0.291 4.337 3.960 0.144 0.000 0.302 199 G HA3 0.291 4.337 3.960 0.144 0.000 0.302 199 G C 0.263 175.041 174.900 -0.204 0.000 1.633 199 G CA -0.186 44.776 45.100 -0.230 0.000 0.965 199 G HN 0.165 nan 8.290 nan 0.000 0.698 200 A N 0.444 123.175 122.820 -0.148 0.000 2.019 200 A HA 0.079 4.486 4.320 0.144 0.000 0.219 200 A C 2.077 179.605 177.584 -0.093 0.000 1.164 200 A CA 2.541 54.511 52.037 -0.113 0.000 0.644 200 A CB -0.422 18.526 19.000 -0.086 0.000 0.805 200 A HN 1.007 nan 8.150 nan 0.000 0.449 201 D N 0.093 120.439 120.400 -0.090 0.000 2.103 201 D HA -0.111 4.615 4.640 0.144 0.000 0.199 201 D C 1.761 178.020 176.300 -0.068 0.000 0.978 201 D CA 1.423 55.385 54.000 -0.064 0.000 0.829 201 D CB -1.208 39.562 40.800 -0.050 0.000 0.981 201 D HN 0.188 nan 8.370 nan 0.000 0.464 202 V N 1.580 121.424 119.914 -0.117 0.000 2.252 202 V HA -0.278 3.929 4.120 0.144 0.000 0.249 202 V C 2.828 178.854 176.094 -0.114 0.000 1.056 202 V CA 2.373 64.588 62.300 -0.142 0.000 1.022 202 V CB -1.121 30.489 31.823 -0.355 0.000 0.641 202 V HN 0.417 nan 8.190 nan 0.000 0.445 203 A N 0.237 122.969 122.820 -0.147 0.000 1.972 203 A HA -0.073 4.333 4.320 0.144 0.000 0.219 203 A C 2.377 179.942 177.584 -0.031 0.000 1.169 203 A CA 1.823 53.804 52.037 -0.094 0.000 0.635 203 A CB -1.112 17.825 19.000 -0.107 0.000 0.810 203 A HN 0.571 nan 8.150 nan 0.000 0.446 204 G N -1.004 107.777 108.800 -0.032 0.000 2.443 204 G HA2 -0.133 3.913 3.960 0.144 0.000 0.219 204 G HA3 -0.133 3.913 3.960 0.144 0.000 0.219 204 G C 1.359 176.268 174.900 0.016 0.000 1.131 204 G CA 0.857 45.952 45.100 -0.009 0.000 0.775 204 G HN 0.455 nan 8.290 nan 0.000 0.547 205 E N -0.666 119.548 120.200 0.024 0.000 2.447 205 E HA 0.112 4.548 4.350 0.144 0.000 0.195 205 E C 0.529 177.181 176.600 0.086 0.000 1.028 205 E CA -0.394 56.038 56.400 0.054 0.000 0.876 205 E CB 0.146 29.881 29.700 0.058 0.000 0.885 205 E HN 0.334 nan 8.360 nan 0.000 0.500 206 L N 1.840 123.119 121.223 0.092 0.000 2.367 206 L HA 0.172 4.598 4.340 0.144 0.000 0.275 206 L C -0.303 176.649 176.870 0.136 0.000 1.129 206 L CA -0.160 54.767 54.840 0.146 0.000 0.839 206 L CB 0.587 42.743 42.059 0.161 0.000 1.133 206 L HN -0.299 nan 8.230 nan 0.000 0.453 207 R N 5.621 126.213 120.500 0.155 0.000 2.216 207 R HA 0.492 4.918 4.340 0.144 0.000 0.332 207 R C -0.850 175.545 176.300 0.159 0.000 1.056 207 R CA 0.154 56.344 56.100 0.151 0.000 0.901 207 R CB 0.299 30.696 30.300 0.161 0.000 1.039 207 R HN 0.613 nan 8.270 nan 0.000 0.456 208 I N 5.134 125.801 120.570 0.163 0.000 2.354 208 I HA 0.254 4.511 4.170 0.144 0.000 0.286 208 I C -0.369 175.902 176.117 0.256 0.000 1.007 208 I CA -0.450 60.941 61.300 0.152 0.000 1.167 208 I CB 0.876 38.927 38.000 0.085 0.000 1.320 208 I HN 0.290 nan 8.210 nan 0.000 0.458 209 L N 5.922 127.274 121.223 0.216 0.000 2.312 209 L HA 0.351 4.777 4.340 0.144 0.000 0.281 209 L C -0.497 176.614 176.870 0.401 0.000 1.070 209 L CA -0.820 54.173 54.840 0.255 0.000 0.805 209 L CB 0.843 43.007 42.059 0.176 0.000 1.174 209 L HN 0.459 nan 8.230 nan 0.000 0.434 210 Y N 1.351 121.860 120.300 0.347 0.000 2.359 210 Y HA 0.424 5.072 4.550 0.162 0.000 0.334 210 Y C 0.722 176.847 175.900 0.375 0.000 1.058 210 Y CA -0.520 57.870 58.100 0.482 0.000 1.244 210 Y CB 1.411 40.120 38.460 0.416 0.000 1.187 210 Y HN 0.573 nan 8.280 nan 0.000 0.510 211 G N 4.260 112.769 108.800 -0.485 0.000 4.543 211 G HA2 0.357 4.404 3.960 0.144 0.000 0.286 211 G HA3 0.357 4.404 3.960 0.144 0.000 0.286 211 G C 0.234 174.780 174.900 -0.590 0.000 1.112 211 G CA 0.043 44.912 45.100 -0.385 0.000 0.870 211 G HN 1.049 nan 8.290 nan 0.000 0.540 212 G N -0.119 108.018 108.800 -1.105 0.000 2.525 212 G HA2 0.376 4.422 3.960 0.144 0.000 0.287 212 G HA3 0.376 4.422 3.960 0.144 0.000 0.287 212 G C 0.275 175.034 174.900 -0.236 0.000 1.350 212 G CA -0.259 44.479 45.100 -0.602 0.000 1.039 212 G HN 0.229 nan 8.290 nan 0.000 0.513 213 S N -0.739 114.914 115.700 -0.078 0.000 2.611 213 S HA 0.165 4.721 4.470 0.144 0.000 0.317 213 S C 0.010 174.658 174.600 0.081 0.000 1.208 213 S CA -0.289 57.908 58.200 -0.004 0.000 1.217 213 S CB -0.671 62.517 63.200 -0.020 0.000 1.085 213 S HN 0.828 nan 8.310 nan 0.000 0.529 214 V N 6.421 126.363 119.914 0.048 0.000 2.459 214 V HA 0.779 4.986 4.120 0.144 0.000 0.295 214 V C -0.531 175.528 176.094 -0.058 0.000 1.029 214 V CA -0.641 61.644 62.300 -0.024 0.000 0.874 214 V CB 1.643 33.373 31.823 -0.155 0.000 0.985 214 V HN 0.995 nan 8.190 nan 0.000 0.438 215 N N 4.179 122.827 118.700 -0.087 0.000 2.831 215 N HA 0.597 5.423 4.740 0.144 0.000 0.276 215 N C 0.762 176.213 175.510 -0.097 0.000 1.416 215 N CA -0.179 52.837 53.050 -0.056 0.000 0.799 215 N CB 1.274 39.750 38.487 -0.017 0.000 1.554 215 N HN 0.535 nan 8.380 nan 0.000 0.541 216 G N -0.604 108.163 108.800 -0.056 0.000 2.443 216 G HA2 -0.198 3.848 3.960 0.144 0.000 0.219 216 G HA3 -0.198 3.848 3.960 0.144 0.000 0.219 216 G C 0.976 175.842 174.900 -0.057 0.000 1.131 216 G CA 0.770 45.832 45.100 -0.064 0.000 0.775 216 G HN 0.494 nan 8.290 nan 0.000 0.547 217 K N 1.192 121.568 120.400 -0.040 0.000 2.076 217 K HA -0.012 4.394 4.320 0.144 0.000 0.204 217 K C 2.218 178.800 176.600 -0.030 0.000 1.051 217 K CA 1.255 57.526 56.287 -0.027 0.000 0.949 217 K CB -0.171 32.321 32.500 -0.013 0.000 0.726 217 K HN 0.464 nan 8.250 nan 0.000 0.443 218 N N 0.260 118.935 118.700 -0.041 0.000 2.424 218 N HA 0.049 4.875 4.740 0.144 0.000 0.178 218 N C 1.447 176.933 175.510 -0.040 0.000 1.060 218 N CA 0.958 53.989 53.050 -0.031 0.000 0.901 218 N CB -0.283 38.192 38.487 -0.019 0.000 0.979 218 N HN 0.055 nan 8.380 nan 0.000 0.451 219 A N 1.275 124.024 122.820 -0.118 0.000 1.908 219 A HA -0.142 4.264 4.320 0.144 0.000 0.218 219 A C 2.330 179.983 177.584 0.114 0.000 1.181 219 A CA 1.700 53.623 52.037 -0.191 0.000 0.627 219 A CB -0.610 18.122 19.000 -0.447 0.000 0.818 219 A HN 0.293 nan 8.150 nan 0.000 0.445 220 R N -0.233 120.309 120.500 0.069 0.000 2.075 220 R HA -0.058 4.368 4.340 0.144 0.000 0.232 220 R C 2.030 178.414 176.300 0.141 0.000 1.126 220 R CA 2.480 58.653 56.100 0.121 0.000 0.963 220 R CB -1.453 28.876 30.300 0.049 0.000 0.858 220 R HN 0.427 nan 8.270 nan 0.000 0.435 221 T N 1.132 115.734 114.554 0.080 0.000 2.821 221 T HA -0.008 4.428 4.350 0.144 0.000 0.267 221 T C 1.721 176.449 174.700 0.047 0.000 1.046 221 T CA 1.367 63.495 62.100 0.046 0.000 1.139 221 T CB -0.138 68.740 68.868 0.017 0.000 0.871 221 T HN 0.134 nan 8.240 nan 0.000 0.454 222 L N -0.314 120.965 121.223 0.094 0.000 2.083 222 L HA -0.090 4.336 4.340 0.144 0.000 0.209 222 L C 2.361 179.303 176.870 0.120 0.000 1.083 222 L CA 1.409 56.305 54.840 0.093 0.000 0.752 222 L CB -0.549 41.648 42.059 0.231 0.000 0.899 222 L HN 0.259 nan 8.230 nan 0.000 0.433 223 Y N 0.965 121.369 120.300 0.174 0.000 2.293 223 Y HA -0.232 4.397 4.550 0.131 0.000 0.291 223 Y C 2.519 178.391 175.900 -0.048 0.000 1.137 223 Y CA 1.430 59.548 58.100 0.030 0.000 1.202 223 Y CB -0.170 38.350 38.460 0.101 0.000 0.990 223 Y HN 0.199 nan 8.280 nan 0.000 0.537 224 Q N 0.060 119.812 119.800 -0.081 0.000 2.488 224 Q HA -0.092 4.334 4.340 0.144 0.000 0.211 224 Q C 0.250 176.134 176.000 -0.193 0.000 0.967 224 Q CA 0.139 55.858 55.803 -0.139 0.000 0.926 224 Q CB 0.037 28.759 28.738 -0.027 0.000 0.992 224 Q HN 0.382 nan 8.270 nan 0.000 0.506 225 Q N 0.464 120.137 119.800 -0.213 0.000 2.361 225 Q HA 0.000 4.426 4.340 0.144 0.000 0.276 225 Q C 0.995 176.845 176.000 -0.251 0.000 1.022 225 Q CA 0.397 56.076 55.803 -0.207 0.000 0.898 225 Q CB 0.553 29.160 28.738 -0.218 0.000 1.246 225 Q HN 0.219 nan 8.270 nan 0.000 0.410 226 R N 1.504 121.900 120.500 -0.173 0.000 2.115 226 R HA -0.102 4.324 4.340 0.144 0.000 0.230 226 R C 0.290 176.502 176.300 -0.147 0.000 1.111 226 R CA 1.054 57.063 56.100 -0.151 0.000 0.976 226 R CB 0.167 30.411 30.300 -0.092 0.000 0.870 226 R HN 0.536 nan 8.270 nan 0.000 0.445 227 D N -0.106 120.218 120.400 -0.127 0.000 2.363 227 D HA 0.089 4.815 4.640 0.144 0.000 0.214 227 D C -0.435 175.852 176.300 -0.023 0.000 1.093 227 D CA 0.094 54.071 54.000 -0.039 0.000 0.837 227 D CB 0.634 41.459 40.800 0.042 0.000 0.948 227 D HN -0.163 nan 8.370 nan 0.000 0.507 228 V N 1.283 121.045 119.914 -0.253 0.000 2.407 228 V HA 0.235 4.442 4.120 0.144 0.000 0.278 228 V C 0.500 176.451 176.094 -0.239 0.000 1.037 228 V CA -0.439 61.660 62.300 -0.335 0.000 0.900 228 V CB 1.390 32.905 31.823 -0.514 0.000 0.983 228 V HN 0.037 nan 8.190 nan 0.000 0.459 229 N N 3.468 122.159 118.700 -0.015 0.000 2.282 229 N HA 0.533 5.359 4.740 0.144 0.000 0.240 229 N C 0.456 176.045 175.510 0.131 0.000 1.182 229 N CA 0.317 53.419 53.050 0.086 0.000 0.874 229 N CB 1.127 39.681 38.487 0.112 0.000 1.126 229 N HN 0.947 nan 8.380 nan 0.000 0.516 230 G N 0.305 109.050 108.800 -0.092 0.000 2.270 230 G HA2 0.039 4.086 3.960 0.144 0.000 0.268 230 G HA3 0.039 4.086 3.960 0.144 0.000 0.268 230 G C -1.879 172.631 174.900 -0.648 0.000 1.312 230 G CA -1.015 43.850 45.100 -0.392 0.000 1.050 230 G HN 0.047 nan 8.290 nan 0.000 0.474 231 F N -0.917 119.144 119.950 0.186 0.000 2.619 231 F HA 0.705 5.304 4.527 0.120 0.000 0.308 231 F C -0.360 175.524 175.800 0.140 0.000 1.097 231 F CA -0.743 57.367 58.000 0.185 0.000 0.953 231 F CB 2.207 41.302 39.000 0.158 0.000 1.287 231 F HN 0.493 nan 8.300 nan 0.000 0.446 232 L N 3.696 125.102 121.223 0.304 0.000 2.301 232 L HA 0.702 5.128 4.340 0.144 0.000 0.278 232 L C -1.186 175.797 176.870 0.188 0.000 1.022 232 L CA -0.460 54.503 54.840 0.205 0.000 0.854 232 L CB 0.818 42.960 42.059 0.137 0.000 1.226 232 L HN 0.398 nan 8.230 nan 0.000 0.429 233 V N 5.499 125.543 119.914 0.218 0.000 2.481 233 V HA 0.645 4.852 4.120 0.144 0.000 0.286 233 V C 0.878 177.055 176.094 0.137 0.000 1.042 233 V CA 0.222 62.639 62.300 0.195 0.000 0.928 233 V CB 0.973 32.991 31.823 0.325 0.000 0.986 233 V HN 0.856 nan 8.190 nan 0.000 0.462 234 G N 2.981 111.845 108.800 0.108 0.000 2.756 234 G HA2 0.288 4.334 3.960 0.144 0.000 0.203 234 G HA3 0.288 4.334 3.960 0.144 0.000 0.203 234 G C 1.403 176.368 174.900 0.107 0.000 2.015 234 G CA 0.559 45.716 45.100 0.095 0.000 0.835 234 G HN 0.889 nan 8.290 nan 0.000 0.648 235 G N 0.988 109.836 108.800 0.080 0.000 2.513 235 G HA2 -0.030 4.016 3.960 0.144 0.000 0.219 235 G HA3 -0.030 4.016 3.960 0.144 0.000 0.219 235 G C 2.008 176.963 174.900 0.091 0.000 1.160 235 G CA 1.997 47.139 45.100 0.070 0.000 0.767 235 G HN 0.869 nan 8.290 nan 0.000 0.571 236 A N 0.925 123.809 122.820 0.107 0.000 2.125 236 A HA 0.022 4.428 4.320 0.144 0.000 0.219 236 A C 2.624 180.355 177.584 0.244 0.000 1.156 236 A CA 2.296 54.419 52.037 0.143 0.000 0.671 236 A CB -0.553 18.520 19.000 0.122 0.000 0.794 236 A HN 0.841 nan 8.150 nan 0.000 0.459 237 S N -1.179 114.664 115.700 0.237 0.000 2.515 237 S HA 0.041 4.598 4.470 0.144 0.000 0.231 237 S C 1.236 176.024 174.600 0.313 0.000 0.987 237 S CA 0.707 59.012 58.200 0.175 0.000 0.936 237 S CB -0.198 62.992 63.200 -0.017 0.000 0.766 237 S HN 0.203 nan 8.310 nan 0.000 0.528 238 L N 0.863 122.198 121.223 0.187 0.000 2.591 238 L HA 0.489 4.915 4.340 0.144 0.000 0.228 238 L C 0.437 177.313 176.870 0.010 0.000 1.133 238 L CA 0.704 55.528 54.840 -0.027 0.000 0.880 238 L CB -1.006 40.972 42.059 -0.134 0.000 1.033 238 L HN 0.316 nan 8.230 nan 0.000 0.450 239 K N -1.034 119.459 120.400 0.155 0.000 2.350 239 K HA 0.383 4.789 4.320 0.144 0.000 0.241 239 K C -1.668 175.082 176.600 0.250 0.000 0.994 239 K CA -1.759 54.610 56.287 0.136 0.000 0.839 239 K CB 1.365 33.929 32.500 0.107 0.000 1.244 239 K HN -0.394 nan 8.250 nan 0.000 0.443 240 P HA -0.254 nan 4.420 nan 0.000 0.217 240 P C 0.563 177.991 177.300 0.214 0.000 1.148 240 P CA 1.356 64.580 63.100 0.207 0.000 0.828 240 P CB 0.113 31.880 31.700 0.112 0.000 0.783 241 E N -1.453 118.846 120.200 0.165 0.000 2.409 241 E HA -0.179 4.257 4.350 0.144 0.000 0.198 241 E C 1.613 178.281 176.600 0.113 0.000 1.024 241 E CA 0.282 56.745 56.400 0.106 0.000 0.861 241 E CB -1.167 28.574 29.700 0.067 0.000 0.788 241 E HN 0.177 nan 8.360 nan 0.000 0.521 242 F N 1.873 121.874 119.950 0.086 0.000 2.250 242 F HA -0.173 4.423 4.527 0.115 0.000 0.301 242 F C 1.820 177.597 175.800 -0.038 0.000 1.077 242 F CA 1.006 59.026 58.000 0.033 0.000 1.348 242 F CB 0.091 39.153 39.000 0.103 0.000 1.040 242 F HN -0.120 nan 8.300 nan 0.000 0.509 243 V N -0.023 119.892 119.914 0.001 0.000 2.379 243 V HA -0.246 3.960 4.120 0.144 0.000 0.245 243 V C 2.042 178.066 176.094 -0.117 0.000 1.044 243 V CA 2.009 64.274 62.300 -0.058 0.000 1.036 243 V CB -0.639 31.238 31.823 0.090 0.000 0.664 243 V HN 0.212 nan 8.190 nan 0.000 0.453 244 D N 0.299 120.653 120.400 -0.076 0.000 2.144 244 D HA -0.123 4.603 4.640 0.144 0.000 0.199 244 D C 2.062 178.267 176.300 -0.158 0.000 0.984 244 D CA 1.320 55.270 54.000 -0.085 0.000 0.834 244 D CB -0.166 40.606 40.800 -0.046 0.000 0.955 244 D HN 0.406 nan 8.370 nan 0.000 0.465 245 I N 0.714 121.130 120.570 -0.256 0.000 2.226 245 I HA -0.227 4.029 4.170 0.144 0.000 0.245 245 I C 2.416 178.331 176.117 -0.336 0.000 1.100 245 I CA 0.699 61.786 61.300 -0.355 0.000 1.374 245 I CB -0.172 37.548 38.000 -0.468 0.000 1.057 245 I HN -0.057 nan 8.210 nan 0.000 0.413 246 I N 0.821 121.107 120.570 -0.474 0.000 2.127 246 I HA -0.317 3.939 4.170 0.144 0.000 0.241 246 I C 2.507 178.552 176.117 -0.120 0.000 1.075 246 I CA 1.606 62.704 61.300 -0.336 0.000 1.334 246 I CB -0.430 37.345 38.000 -0.374 0.000 1.040 246 I HN 0.148 nan 8.210 nan 0.000 0.405 247 K N 0.915 121.259 120.400 -0.092 0.000 2.113 247 K HA -0.191 4.215 4.320 0.144 0.000 0.208 247 K C 2.111 178.642 176.600 -0.116 0.000 1.047 247 K CA 1.595 57.861 56.287 -0.034 0.000 0.928 247 K CB -0.358 32.121 32.500 -0.034 0.000 0.716 247 K HN 0.356 nan 8.250 nan 0.000 0.446 248 A N 1.288 124.038 122.820 -0.116 0.000 2.178 248 A HA -0.106 4.300 4.320 0.144 0.000 0.218 248 A C 1.947 179.382 177.584 -0.249 0.000 1.157 248 A CA 1.704 53.686 52.037 -0.092 0.000 0.689 248 A CB -0.753 18.244 19.000 -0.006 0.000 0.787 248 A HN 0.466 nan 8.150 nan 0.000 0.465 249 T N -1.069 113.214 114.554 -0.451 0.000 3.219 249 T HA 0.164 4.600 4.350 0.144 0.000 0.249 249 T C 0.778 174.930 174.700 -0.914 0.000 1.099 249 T CA 0.089 61.517 62.100 -1.119 0.000 0.988 249 T CB -0.553 67.932 68.868 -0.638 0.000 0.999 249 T HN 0.744 nan 8.240 nan 0.000 0.550 250 Q N 0.000 119.334 119.800 -0.777 0.000 2.315 250 Q HA 0.000 4.426 4.340 0.144 0.000 0.214 250 Q CA 0.000 55.260 55.803 -0.906 0.000 1.022 250 Q CB 0.000 28.343 28.738 -0.658 0.000 1.108 250 Q HN 0.000 nan 8.270 nan 0.000 0.481