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 2e2g_1_E DATA FIRST_RESID 4 DATA SEQUENCE SIPLIGERFP EMEVTTDHGV IKLPDHYVSQ GKWFVLFSHP ADFTPVCTTE DATA SEQUENCE FVSFARRYED FQRLGVDLIG LSVDSVFSHI KWKEWIERHI GVRIPFPIIA DATA SEQUENCE DPQGTVARRL GLLXXXXATH TVRGVFIVDA RGVIRTMLYY PMELGRLVDE DATA SEQUENCE ILRIVKALKL GDSLKRAVPA DWPNNEIIGE GLIVPPPTTE DQARARMESG DATA SEQUENCE QYRSLDWWFC WDTPASRDDV EEARRYLRRA AEKPAKLLYE EA 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.610 174.600 0.017 0.000 1.055 4 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 4 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 5 I N 2.275 122.868 120.570 0.038 0.000 2.496 5 I HA 0.557 4.727 4.170 -0.001 0.000 0.285 5 I C -1.926 174.264 176.117 0.122 0.000 1.080 5 I CA -1.549 59.824 61.300 0.123 0.000 1.404 5 I CB -0.380 37.723 38.000 0.171 0.000 1.403 5 I HN -0.050 nan 8.210 nan 0.000 0.539 6 P HA 0.057 nan 4.420 nan 0.000 0.270 6 P C -0.686 176.688 177.300 0.123 0.000 1.216 6 P CA -0.028 63.111 63.100 0.065 0.000 0.788 6 P CB 0.493 32.188 31.700 -0.007 0.000 0.883 7 L N 0.779 122.050 121.223 0.080 0.000 2.334 7 L HA 0.405 4.744 4.340 -0.001 0.000 0.272 7 L C 1.038 177.963 176.870 0.091 0.000 1.020 7 L CA -1.366 53.527 54.840 0.088 0.000 0.812 7 L CB 0.881 42.971 42.059 0.053 0.000 1.264 7 L HN 0.297 nan 8.230 nan 0.000 0.439 8 I N 2.020 122.646 120.570 0.093 0.000 2.989 8 I HA -0.197 3.972 4.170 -0.001 0.000 0.311 8 I C 1.387 177.529 176.117 0.041 0.000 1.221 8 I CA 1.638 62.979 61.300 0.068 0.000 1.449 8 I CB -0.002 38.032 38.000 0.056 0.000 1.325 8 I HN 1.031 nan 8.210 nan 0.000 0.557 9 G N 4.439 113.255 108.800 0.026 0.000 2.299 9 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.237 9 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.237 9 G C 0.204 175.111 174.900 0.012 0.000 1.027 9 G CA -0.232 44.875 45.100 0.011 0.000 0.619 9 G HN 0.636 nan 8.290 nan 0.000 0.513 10 E N 0.859 121.074 120.200 0.025 0.000 2.354 10 E HA 0.440 4.790 4.350 -0.001 0.000 0.269 10 E C 0.631 177.249 176.600 0.030 0.000 1.036 10 E CA -0.655 55.757 56.400 0.021 0.000 0.876 10 E CB 0.683 30.393 29.700 0.017 0.000 1.009 10 E HN 0.412 nan 8.360 nan 0.000 0.416 11 R N 3.167 123.682 120.500 0.026 0.000 2.442 11 R HA 0.031 4.370 4.340 -0.001 0.000 0.291 11 R C -0.861 175.490 176.300 0.086 0.000 1.069 11 R CA -0.213 55.919 56.100 0.053 0.000 1.022 11 R CB 0.085 30.408 30.300 0.039 0.000 0.976 11 R HN 0.446 nan 8.270 nan 0.000 0.443 12 F N 7.431 127.372 119.950 -0.016 0.000 2.612 12 F HA 0.131 4.658 4.527 -0.001 0.000 0.389 12 F C -1.557 174.241 175.800 -0.003 0.000 1.055 12 F CA -1.456 56.535 58.000 -0.015 0.000 1.232 12 F CB 0.306 39.333 39.000 0.045 0.000 1.044 12 F HN 0.619 nan 8.300 nan 0.000 0.560 13 P HA -0.173 nan 4.420 nan 0.000 0.252 13 P C -0.557 176.662 177.300 -0.136 0.000 1.147 13 P CA 0.444 63.339 63.100 -0.342 0.000 0.779 13 P CB 0.197 31.581 31.700 -0.527 0.000 0.733 14 E N 4.681 124.877 120.200 -0.008 0.000 2.652 14 E HA 0.102 4.451 4.350 -0.001 0.000 0.255 14 E C 0.140 176.749 176.600 0.016 0.000 0.952 14 E CA 0.853 57.279 56.400 0.044 0.000 0.947 14 E CB -0.203 29.509 29.700 0.021 0.000 0.912 14 E HN 0.410 nan 8.360 nan 0.000 0.489 15 M N 1.763 121.393 119.600 0.051 0.000 2.449 15 M HA 0.401 4.881 4.480 -0.001 0.000 0.291 15 M C -1.136 175.179 176.300 0.025 0.000 1.148 15 M CA -0.872 54.443 55.300 0.025 0.000 0.925 15 M CB 1.709 34.316 32.600 0.012 0.000 1.767 15 M HN 0.035 nan 8.290 nan 0.000 0.503 16 E N 2.637 122.839 120.200 0.003 0.000 2.289 16 E HA 0.521 4.871 4.350 -0.001 0.000 0.278 16 E C -0.628 175.964 176.600 -0.014 0.000 1.032 16 E CA -0.318 56.074 56.400 -0.013 0.000 0.854 16 E CB 2.228 31.918 29.700 -0.017 0.000 1.046 16 E HN 0.627 nan 8.360 nan 0.000 0.409 17 V N -0.167 119.729 119.914 -0.031 0.000 2.709 17 V HA 0.476 4.596 4.120 -0.001 0.000 0.308 17 V C -0.113 175.951 176.094 -0.050 0.000 1.062 17 V CA -0.997 61.285 62.300 -0.029 0.000 0.901 17 V CB 1.854 33.667 31.823 -0.017 0.000 1.003 17 V HN 0.482 nan 8.190 nan 0.000 0.425 18 T N 3.656 118.185 114.554 -0.042 0.000 2.771 18 T HA 0.629 4.979 4.350 -0.001 0.000 0.291 18 T C 0.409 175.079 174.700 -0.051 0.000 0.954 18 T CA 0.157 62.224 62.100 -0.055 0.000 1.045 18 T CB 0.975 69.805 68.868 -0.062 0.000 0.917 18 T HN 1.220 nan 8.240 nan 0.000 0.484 19 T N -1.197 113.319 114.554 -0.062 0.000 2.940 19 T HA 0.393 4.742 4.350 -0.001 0.000 0.288 19 T C 0.658 175.336 174.700 -0.037 0.000 1.045 19 T CA -0.912 61.156 62.100 -0.053 0.000 1.018 19 T CB 1.399 70.198 68.868 -0.115 0.000 1.151 19 T HN 0.439 nan 8.240 nan 0.000 0.529 20 D N -1.206 119.190 120.400 -0.006 0.000 2.378 20 D HA -0.056 4.584 4.640 -0.001 0.000 0.227 20 D C 0.984 177.384 176.300 0.166 0.000 1.012 20 D CA 0.740 54.763 54.000 0.040 0.000 0.905 20 D CB -0.665 40.183 40.800 0.079 0.000 0.895 20 D HN 0.868 nan 8.370 nan 0.000 0.532 21 H N -1.069 117.965 119.070 -0.060 0.000 2.705 21 H HA 0.454 5.010 4.556 -0.001 0.000 0.269 21 H C 1.019 176.303 175.328 -0.074 0.000 0.998 21 H CA -0.285 55.725 56.048 -0.063 0.000 1.193 21 H CB 1.048 30.774 29.762 -0.060 0.000 1.485 21 H HN 0.289 nan 8.280 nan 0.000 0.521 22 G N 0.584 109.398 108.800 0.023 0.000 2.343 22 G HA2 -0.111 3.848 3.960 -0.001 0.000 0.465 22 G HA3 -0.111 3.848 3.960 -0.001 0.000 0.465 22 G C -1.238 173.621 174.900 -0.068 0.000 1.282 22 G CA -0.733 44.351 45.100 -0.027 0.000 0.996 22 G HN 0.043 nan 8.290 nan 0.000 0.521 23 V N 1.261 121.133 119.914 -0.069 0.000 2.649 23 V HA 0.624 4.743 4.120 -0.001 0.000 0.292 23 V C 1.042 177.058 176.094 -0.130 0.000 1.055 23 V CA 0.464 62.714 62.300 -0.083 0.000 1.023 23 V CB 0.780 32.569 31.823 -0.056 0.000 0.992 23 V HN 1.135 nan 8.190 nan 0.000 0.480 24 I N 0.830 121.302 120.570 -0.164 0.000 2.894 24 I HA 0.645 4.815 4.170 -0.001 0.000 0.302 24 I C -0.853 175.171 176.117 -0.154 0.000 1.188 24 I CA -1.136 60.014 61.300 -0.249 0.000 1.014 24 I CB 2.369 40.052 38.000 -0.529 0.000 1.242 24 I HN 0.464 nan 8.210 nan 0.000 0.430 25 K N 4.588 124.917 120.400 -0.118 0.000 2.183 25 K HA 0.664 4.983 4.320 -0.001 0.000 0.274 25 K C -1.439 175.135 176.600 -0.043 0.000 1.009 25 K CA -0.614 55.644 56.287 -0.048 0.000 0.888 25 K CB 1.418 33.910 32.500 -0.013 0.000 1.078 25 K HN 0.619 nan 8.250 nan 0.000 0.459 26 L N 6.089 127.319 121.223 0.012 0.000 2.334 26 L HA 0.431 4.771 4.340 -0.001 0.000 0.276 26 L C -1.641 175.349 176.870 0.199 0.000 1.014 26 L CA -1.994 52.870 54.840 0.039 0.000 0.815 26 L CB 2.044 44.155 42.059 0.086 0.000 1.268 26 L HN 0.589 nan 8.230 nan 0.000 0.428 27 P HA 0.026 nan 4.420 nan 0.000 0.255 27 P C 0.176 177.520 177.300 0.073 0.000 1.248 27 P CA 0.139 63.310 63.100 0.118 0.000 0.807 27 P CB 0.308 32.220 31.700 0.353 0.000 1.150 28 D N -0.205 120.228 120.400 0.054 0.000 2.239 28 D HA -0.226 4.413 4.640 -0.001 0.000 0.202 28 D C 1.719 177.988 176.300 -0.052 0.000 0.993 28 D CA 1.394 55.403 54.000 0.015 0.000 0.874 28 D CB -1.238 39.568 40.800 0.009 0.000 0.922 28 D HN 0.383 nan 8.370 nan 0.000 0.464 29 H N -1.334 117.590 119.070 -0.242 0.000 2.457 29 H HA -0.072 4.484 4.556 -0.001 0.000 0.294 29 H C 1.202 176.203 175.328 -0.544 0.000 1.064 29 H CA 1.401 57.185 56.048 -0.440 0.000 1.330 29 H CB 0.022 29.390 29.762 -0.655 0.000 1.395 29 H HN 0.237 nan 8.280 nan 0.000 0.541 30 Y N -1.935 118.292 120.300 -0.122 0.000 2.422 30 Y HA 0.024 4.574 4.550 -0.001 0.000 0.291 30 Y C 2.513 178.411 175.900 -0.004 0.000 1.144 30 Y CA 0.547 58.607 58.100 -0.067 0.000 1.208 30 Y CB -0.043 38.411 38.460 -0.010 0.000 1.195 30 Y HN -0.030 nan 8.280 nan 0.000 0.535 31 V N -0.070 119.934 119.914 0.150 0.000 2.233 31 V HA -0.389 3.730 4.120 -0.001 0.000 0.252 31 V C 2.133 178.238 176.094 0.018 0.000 1.063 31 V CA 2.422 64.768 62.300 0.076 0.000 1.032 31 V CB -1.247 30.612 31.823 0.060 0.000 0.645 31 V HN 0.382 nan 8.190 nan 0.000 0.446 32 S N -0.553 115.122 115.700 -0.041 0.000 2.420 32 S HA -0.294 4.176 4.470 -0.001 0.000 0.237 32 S C 1.776 176.337 174.600 -0.065 0.000 1.023 32 S CA 1.728 59.888 58.200 -0.068 0.000 0.991 32 S CB -0.400 62.720 63.200 -0.133 0.000 0.792 32 S HN 0.758 nan 8.310 nan 0.000 0.488 33 Q N 0.015 119.774 119.800 -0.068 0.000 2.360 33 Q HA 0.267 4.607 4.340 -0.001 0.000 0.202 33 Q C 1.055 177.084 176.000 0.048 0.000 0.915 33 Q CA 0.157 55.943 55.803 -0.028 0.000 0.943 33 Q CB 0.258 28.964 28.738 -0.052 0.000 1.064 33 Q HN 0.575 nan 8.270 nan 0.000 0.511 34 G N 2.358 111.199 108.800 0.069 0.000 2.366 34 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.299 34 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.299 34 G C -0.284 174.727 174.900 0.185 0.000 1.020 34 G CA 0.368 45.533 45.100 0.109 0.000 1.026 34 G HN -0.014 nan 8.290 nan 0.000 0.512 35 K N -1.083 119.458 120.400 0.233 0.000 2.259 35 K HA 0.480 4.800 4.320 -0.001 0.000 0.252 35 K C 0.089 176.938 176.600 0.416 0.000 0.936 35 K CA -0.915 55.574 56.287 0.336 0.000 0.810 35 K CB 1.186 33.895 32.500 0.349 0.000 1.143 35 K HN 0.181 nan 8.250 nan 0.000 0.427 36 W N 2.754 124.118 121.300 0.107 0.000 2.129 36 W HA 0.322 4.981 4.660 -0.001 0.000 0.349 36 W C 0.557 177.098 176.519 0.036 0.000 1.279 36 W CA -0.234 57.138 57.345 0.045 0.000 1.306 36 W CB 0.051 29.500 29.460 -0.017 0.000 1.140 36 W HN 0.454 nan 8.180 nan 0.000 0.613 37 F N -1.289 118.605 119.950 -0.094 0.000 2.588 37 F HA 0.769 5.295 4.527 -0.001 0.000 0.314 37 F C -1.063 174.631 175.800 -0.177 0.000 1.069 37 F CA -1.796 55.991 58.000 -0.355 0.000 0.931 37 F CB 0.735 39.176 39.000 -0.933 0.000 1.260 37 F HN -0.097 nan 8.300 nan 0.000 0.465 38 V N 3.804 123.658 119.914 -0.099 0.000 2.333 38 V HA 0.328 4.448 4.120 -0.001 0.000 0.274 38 V C -0.242 175.832 176.094 -0.034 0.000 1.028 38 V CA -0.579 61.680 62.300 -0.069 0.000 0.851 38 V CB 1.179 32.985 31.823 -0.028 0.000 1.000 38 V HN 0.813 nan 8.190 nan 0.000 0.456 39 L N 7.069 128.303 121.223 0.018 0.000 2.292 39 L HA 0.704 5.043 4.340 -0.001 0.000 0.284 39 L C -0.885 176.022 176.870 0.063 0.000 1.065 39 L CA -0.245 54.573 54.840 -0.037 0.000 0.806 39 L CB 0.761 42.903 42.059 0.139 0.000 1.175 39 L HN 0.684 nan 8.230 nan 0.000 0.431 40 F N 1.653 121.552 119.950 -0.085 0.000 2.561 40 F HA 0.712 5.239 4.527 -0.001 0.000 0.313 40 F C -0.504 175.296 175.800 -0.001 0.000 1.126 40 F CA -0.765 57.188 58.000 -0.078 0.000 0.918 40 F CB 1.185 40.085 39.000 -0.167 0.000 1.199 40 F HN 0.251 nan 8.300 nan 0.000 0.444 41 S N 2.005 117.726 115.700 0.035 0.000 2.578 41 S HA 0.620 5.090 4.470 -0.001 0.000 0.301 41 S C -1.271 173.131 174.600 -0.331 0.000 1.091 41 S CA -0.789 57.426 58.200 0.024 0.000 1.032 41 S CB 1.292 64.567 63.200 0.126 0.000 1.064 41 S HN 0.704 nan 8.310 nan 0.000 0.508 42 H N 0.261 119.478 119.070 0.245 0.000 2.894 42 H HA 0.270 4.826 4.556 -0.001 0.000 0.367 42 H C -2.342 173.092 175.328 0.177 0.000 1.144 42 H CA -1.678 54.507 56.048 0.227 0.000 1.180 42 H CB 1.951 31.888 29.762 0.292 0.000 1.758 42 H HN 0.289 nan 8.280 nan 0.000 0.541 43 P HA -0.010 nan 4.420 nan 0.000 0.217 43 P C -0.071 177.312 177.300 0.138 0.000 1.150 43 P CA 1.129 64.335 63.100 0.178 0.000 0.832 43 P CB 0.750 32.563 31.700 0.188 0.000 0.787 44 A N -1.685 121.189 122.820 0.089 0.000 2.608 44 A HA 0.461 4.781 4.320 -0.001 0.000 0.292 44 A C -1.527 175.874 177.584 -0.306 0.000 1.066 44 A CA -0.651 51.372 52.037 -0.024 0.000 0.676 44 A CB 0.349 19.331 19.000 -0.030 0.000 1.277 44 A HN -0.207 nan 8.150 nan 0.000 0.413 45 D N -0.191 119.931 120.400 -0.465 0.000 2.362 45 D HA 0.513 5.153 4.640 -0.001 0.000 0.242 45 D C 0.068 175.706 176.300 -1.103 0.000 1.132 45 D CA 0.675 53.907 54.000 -1.279 0.000 0.907 45 D CB -0.186 40.261 40.800 -0.589 0.000 1.195 45 D HN 0.526 nan 8.370 nan 0.000 0.429 46 F N -1.183 117.599 119.950 -1.947 0.000 3.039 46 F HA -0.245 4.281 4.527 -0.001 0.000 0.287 46 F C 0.314 175.721 175.800 -0.654 0.000 0.956 46 F CA 0.402 57.738 58.000 -1.107 0.000 0.971 46 F CB -1.857 36.725 39.000 -0.698 0.000 0.943 46 F HN 0.228 nan 8.300 nan 0.000 0.766 47 T N -2.522 111.762 114.554 -0.449 0.000 2.876 47 T HA 0.536 4.885 4.350 -0.001 0.000 0.289 47 T C -1.399 173.255 174.700 -0.076 0.000 1.014 47 T CA -1.694 60.286 62.100 -0.199 0.000 0.986 47 T CB 2.902 71.680 68.868 -0.151 0.000 1.021 47 T HN -0.159 nan 8.240 nan 0.000 0.458 48 P HA -0.058 nan 4.420 nan 0.000 0.214 48 P C 1.735 179.060 177.300 0.042 0.000 1.162 48 P CA 0.653 63.757 63.100 0.007 0.000 0.874 48 P CB -0.181 31.517 31.700 -0.004 0.000 0.784 49 V N 0.825 120.762 119.914 0.039 0.000 2.287 49 V HA -0.283 3.837 4.120 -0.001 0.000 0.248 49 V C 2.954 179.098 176.094 0.084 0.000 1.053 49 V CA 2.292 64.629 62.300 0.062 0.000 1.027 49 V CB -1.865 29.998 31.823 0.067 0.000 0.646 49 V HN 0.160 nan 8.190 nan 0.000 0.447 50 C N -0.143 119.210 119.300 0.089 0.000 2.413 50 C HA -0.170 4.290 4.460 -0.001 0.000 0.277 50 C C 2.975 177.806 174.990 -0.265 0.000 1.265 50 C CA 1.600 60.613 59.018 -0.008 0.000 1.752 50 C CB -1.490 26.251 27.740 0.002 0.000 1.998 50 C HN 0.640 nan 8.230 nan 0.000 0.489 51 T N 1.107 115.627 114.554 -0.058 0.000 2.777 51 T HA -0.169 4.180 4.350 -0.001 0.000 0.266 51 T C 1.990 176.728 174.700 0.064 0.000 1.040 51 T CA 2.241 64.322 62.100 -0.032 0.000 1.141 51 T CB -0.628 68.347 68.868 0.179 0.000 0.868 51 T HN 0.836 nan 8.240 nan 0.000 0.444 52 T N 0.626 115.233 114.554 0.089 0.000 2.833 52 T HA -0.077 4.273 4.350 -0.001 0.000 0.269 52 T C 1.759 176.532 174.700 0.123 0.000 1.054 52 T CA 1.324 63.489 62.100 0.108 0.000 1.135 52 T CB -0.305 68.612 68.868 0.080 0.000 0.869 52 T HN 0.423 nan 8.240 nan 0.000 0.466 53 E N -0.067 120.220 120.200 0.146 0.000 2.046 53 E HA 0.048 4.398 4.350 -0.001 0.000 0.190 53 E C 1.872 178.754 176.600 0.470 0.000 0.982 53 E CA 0.842 57.385 56.400 0.238 0.000 0.800 53 E CB -0.199 29.698 29.700 0.329 0.000 0.756 53 E HN 0.407 nan 8.360 nan 0.000 0.449 54 F N 0.556 120.616 119.950 0.184 0.000 2.065 54 F HA -0.234 4.292 4.527 -0.001 0.000 0.298 54 F C 2.331 178.272 175.800 0.235 0.000 1.112 54 F CA 0.795 58.941 58.000 0.244 0.000 1.212 54 F CB -1.197 37.769 39.000 -0.056 0.000 0.975 54 F HN -0.075 nan 8.300 nan 0.000 0.476 55 V N -1.125 118.991 119.914 0.336 0.000 2.392 55 V HA -0.289 3.831 4.120 -0.001 0.000 0.249 55 V C 2.572 178.781 176.094 0.192 0.000 1.059 55 V CA 2.026 64.455 62.300 0.215 0.000 1.051 55 V CB -0.894 31.027 31.823 0.163 0.000 0.658 55 V HN 0.397 nan 8.190 nan 0.000 0.455 56 S N -1.028 114.771 115.700 0.165 0.000 2.362 56 S HA -0.090 4.380 4.470 -0.001 0.000 0.221 56 S C 1.846 176.468 174.600 0.036 0.000 1.032 56 S CA 1.092 59.320 58.200 0.047 0.000 0.973 56 S CB -0.363 62.800 63.200 -0.062 0.000 0.849 56 S HN 0.491 nan 8.310 nan 0.000 0.465 57 F N 2.162 122.147 119.950 0.058 0.000 2.063 57 F HA -0.181 4.345 4.527 -0.001 0.000 0.298 57 F C 2.706 178.678 175.800 0.286 0.000 1.109 57 F CA 1.386 59.429 58.000 0.072 0.000 1.212 57 F CB -0.807 38.033 39.000 -0.266 0.000 0.973 57 F HN 0.291 nan 8.300 nan 0.000 0.480 58 A N 0.105 123.236 122.820 0.519 0.000 1.908 58 A HA -0.232 4.087 4.320 -0.001 0.000 0.218 58 A C 2.212 179.965 177.584 0.281 0.000 1.181 58 A CA 1.849 54.101 52.037 0.358 0.000 0.627 58 A CB -0.746 18.349 19.000 0.157 0.000 0.818 58 A HN 0.358 nan 8.150 nan 0.000 0.445 59 R N -1.088 119.538 120.500 0.210 0.000 2.189 59 R HA -0.023 4.317 4.340 -0.001 0.000 0.223 59 R C 1.442 177.841 176.300 0.165 0.000 1.092 59 R CA 1.227 57.420 56.100 0.154 0.000 0.989 59 R CB -0.135 30.224 30.300 0.099 0.000 0.876 59 R HN 0.429 nan 8.270 nan 0.000 0.457 60 R N -0.897 119.732 120.500 0.214 0.000 2.468 60 R HA 0.044 4.384 4.340 -0.001 0.000 0.280 60 R C 0.878 177.366 176.300 0.312 0.000 0.963 60 R CA -0.214 55.978 56.100 0.153 0.000 1.083 60 R CB 0.091 30.395 30.300 0.008 0.000 1.200 60 R HN 0.141 nan 8.270 nan 0.000 0.541 61 Y N 1.875 122.351 120.300 0.293 0.000 2.102 61 Y HA -0.340 4.210 4.550 -0.001 0.000 0.280 61 Y C 2.197 178.249 175.900 0.254 0.000 1.178 61 Y CA 2.079 60.383 58.100 0.340 0.000 1.146 61 Y CB 0.078 38.686 38.460 0.246 0.000 0.968 61 Y HN 0.009 nan 8.280 nan 0.000 0.504 62 E N 0.290 120.588 120.200 0.163 0.000 2.077 62 E HA -0.184 4.165 4.350 -0.001 0.000 0.193 62 E C 1.865 178.440 176.600 -0.041 0.000 0.989 62 E CA 1.717 58.139 56.400 0.036 0.000 0.800 62 E CB -0.474 29.284 29.700 0.096 0.000 0.746 62 E HN 0.465 nan 8.360 nan 0.000 0.452 63 D N -0.813 119.548 120.400 -0.064 0.000 2.149 63 D HA -0.169 4.470 4.640 -0.001 0.000 0.198 63 D C 1.745 177.855 176.300 -0.317 0.000 0.990 63 D CA 0.860 54.753 54.000 -0.178 0.000 0.839 63 D CB -0.286 40.349 40.800 -0.273 0.000 0.948 63 D HN 0.264 nan 8.370 nan 0.000 0.460 64 F N 0.705 120.571 119.950 -0.140 0.000 2.163 64 F HA -0.107 4.419 4.527 -0.001 0.000 0.297 64 F C 2.608 178.296 175.800 -0.187 0.000 1.094 64 F CA 0.521 58.420 58.000 -0.168 0.000 1.290 64 F CB -0.104 38.809 39.000 -0.145 0.000 1.017 64 F HN -0.172 nan 8.300 nan 0.000 0.483 65 Q N 0.328 120.077 119.800 -0.085 0.000 2.170 65 Q HA -0.195 4.144 4.340 -0.001 0.000 0.203 65 Q C 2.202 178.180 176.000 -0.038 0.000 0.976 65 Q CA 1.185 56.929 55.803 -0.098 0.000 0.858 65 Q CB -0.573 28.068 28.738 -0.162 0.000 0.907 65 Q HN 0.347 nan 8.270 nan 0.000 0.433 66 R N 0.004 120.478 120.500 -0.043 0.000 2.127 66 R HA -0.054 4.285 4.340 -0.001 0.000 0.238 66 R C 1.748 178.026 176.300 -0.037 0.000 1.134 66 R CA 0.920 57.002 56.100 -0.029 0.000 0.975 66 R CB -0.098 30.185 30.300 -0.028 0.000 0.865 66 R HN 0.205 nan 8.270 nan 0.000 0.447 67 L N -0.886 120.299 121.223 -0.063 0.000 2.607 67 L HA 0.282 4.621 4.340 -0.001 0.000 0.228 67 L C 0.814 177.610 176.870 -0.122 0.000 1.123 67 L CA 0.374 55.147 54.840 -0.111 0.000 0.890 67 L CB 0.621 42.578 42.059 -0.170 0.000 1.103 67 L HN 0.551 nan 8.230 nan 0.000 0.468 68 G N 0.697 109.476 108.800 -0.035 0.000 2.182 68 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.248 68 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.248 68 G C -0.166 174.780 174.900 0.076 0.000 1.042 68 G CA 0.087 45.204 45.100 0.028 0.000 0.775 68 G HN 0.104 nan 8.290 nan 0.000 0.501 69 V N 0.210 120.166 119.914 0.071 0.000 2.448 69 V HA 0.573 4.692 4.120 -0.001 0.000 0.295 69 V C -0.247 175.898 176.094 0.086 0.000 1.025 69 V CA -1.088 61.286 62.300 0.123 0.000 0.859 69 V CB 1.914 33.843 31.823 0.178 0.000 0.988 69 V HN 0.217 nan 8.190 nan 0.000 0.431 70 D N 3.176 123.617 120.400 0.067 0.000 2.277 70 D HA 0.679 5.318 4.640 -0.001 0.000 0.250 70 D C -0.440 175.785 176.300 -0.125 0.000 1.032 70 D CA -0.131 53.886 54.000 0.029 0.000 0.947 70 D CB 1.846 42.742 40.800 0.160 0.000 1.159 70 D HN 0.329 nan 8.370 nan 0.000 0.460 71 L N 1.370 122.531 121.223 -0.104 0.000 2.346 71 L HA 0.622 4.961 4.340 -0.001 0.000 0.274 71 L C -0.446 176.234 176.870 -0.318 0.000 1.007 71 L CA -0.895 53.777 54.840 -0.280 0.000 0.818 71 L CB 1.984 43.789 42.059 -0.423 0.000 1.284 71 L HN 0.219 nan 8.230 nan 0.000 0.424 72 I N 1.114 121.343 120.570 -0.569 0.000 2.534 72 I HA 0.516 4.686 4.170 -0.001 0.000 0.286 72 I C 0.244 175.607 176.117 -1.256 0.000 1.094 72 I CA -0.140 60.783 61.300 -0.630 0.000 1.055 72 I CB 1.567 39.364 38.000 -0.340 0.000 1.225 72 I HN 0.615 nan 8.210 nan 0.000 0.435 73 G N 7.154 115.243 108.800 -1.185 0.000 2.606 73 G HA2 0.470 4.430 3.960 -0.001 0.000 0.252 73 G HA3 0.470 4.430 3.960 -0.001 0.000 0.252 73 G C -1.183 173.454 174.900 -0.439 0.000 1.206 73 G CA -0.325 44.113 45.100 -1.104 0.000 0.861 73 G HN 0.518 nan 8.290 nan 0.000 0.561 74 L N 0.361 121.517 121.223 -0.112 0.000 2.464 74 L HA 0.778 5.118 4.340 -0.001 0.000 0.266 74 L C -1.012 176.020 176.870 0.269 0.000 0.965 74 L CA -0.605 54.280 54.840 0.075 0.000 0.833 74 L CB 1.459 43.559 42.059 0.068 0.000 1.296 74 L HN 0.588 nan 8.230 nan 0.000 0.405 75 S N 3.014 118.882 115.700 0.280 0.000 2.536 75 S HA 0.646 5.115 4.470 -0.001 0.000 0.271 75 S C -0.895 173.918 174.600 0.356 0.000 1.134 75 S CA -0.388 58.025 58.200 0.355 0.000 0.897 75 S CB 1.810 65.235 63.200 0.374 0.000 1.094 75 S HN 0.441 nan 8.310 nan 0.000 0.473 76 V N 4.716 124.782 119.914 0.253 0.000 2.153 76 V HA 0.440 4.560 4.120 -0.001 0.000 0.250 76 V C -0.233 175.952 176.094 0.151 0.000 1.334 76 V CA 0.114 62.516 62.300 0.169 0.000 1.249 76 V CB -0.942 30.952 31.823 0.119 0.000 1.371 76 V HN 0.720 nan 8.190 nan 0.000 0.498 77 D N 0.445 120.942 120.400 0.161 0.000 2.694 77 D HA 0.212 4.852 4.640 -0.001 0.000 0.260 77 D C -0.354 175.831 176.300 -0.191 0.000 1.250 77 D CA -0.294 53.747 54.000 0.067 0.000 0.763 77 D CB 2.361 43.258 40.800 0.161 0.000 1.311 77 D HN 0.440 nan 8.370 nan 0.000 0.420 78 S N -0.642 114.957 115.700 -0.167 0.000 2.584 78 S HA 0.085 4.555 4.470 -0.001 0.000 0.270 78 S C 1.402 175.677 174.600 -0.542 0.000 1.346 78 S CA -0.424 57.633 58.200 -0.238 0.000 1.018 78 S CB 1.402 64.627 63.200 0.042 0.000 0.899 78 S HN 0.342 nan 8.310 nan 0.000 0.542 79 V N 2.424 121.995 119.914 -0.571 0.000 2.453 79 V HA -0.139 3.981 4.120 -0.001 0.000 0.252 79 V C 1.651 177.496 176.094 -0.414 0.000 1.068 79 V CA 2.018 63.990 62.300 -0.548 0.000 1.070 79 V CB -1.177 30.327 31.823 -0.533 0.000 0.664 79 V HN 0.855 nan 8.190 nan 0.000 0.461 80 F N 0.500 120.441 119.950 -0.015 0.000 2.113 80 F HA -0.102 4.425 4.527 -0.001 0.000 0.297 80 F C 2.693 178.568 175.800 0.125 0.000 1.103 80 F CA 1.622 59.657 58.000 0.059 0.000 1.248 80 F CB -0.905 38.124 39.000 0.049 0.000 0.999 80 F HN 0.095 nan 8.300 nan 0.000 0.475 81 S N -1.066 114.796 115.700 0.269 0.000 2.402 81 S HA -0.189 4.281 4.470 -0.001 0.000 0.229 81 S C 1.670 176.486 174.600 0.359 0.000 1.021 81 S CA 1.147 59.543 58.200 0.327 0.000 0.974 81 S CB -0.514 62.855 63.200 0.281 0.000 0.800 81 S HN 0.355 nan 8.310 nan 0.000 0.484 82 H N 1.491 120.672 119.070 0.184 0.000 2.321 82 H HA 0.092 4.647 4.556 -0.001 0.000 0.300 82 H C 2.064 177.493 175.328 0.170 0.000 1.087 82 H CA 0.947 57.121 56.048 0.211 0.000 1.319 82 H CB -0.592 29.242 29.762 0.119 0.000 1.379 82 H HN 0.348 nan 8.280 nan 0.000 0.501 83 I N 0.389 121.121 120.570 0.270 0.000 2.202 83 I HA -0.236 3.934 4.170 -0.001 0.000 0.242 83 I C 2.216 178.476 176.117 0.239 0.000 1.091 83 I CA 0.969 62.389 61.300 0.199 0.000 1.368 83 I CB -0.163 37.936 38.000 0.165 0.000 1.058 83 I HN 0.095 nan 8.210 nan 0.000 0.410 84 K N 0.156 120.743 120.400 0.311 0.000 2.089 84 K HA -0.263 4.056 4.320 -0.001 0.000 0.210 84 K C 1.755 178.641 176.600 0.475 0.000 1.048 84 K CA 1.541 58.077 56.287 0.414 0.000 0.926 84 K CB -0.814 32.000 32.500 0.523 0.000 0.714 84 K HN 0.461 nan 8.250 nan 0.000 0.448 85 W N 2.356 123.636 121.300 -0.034 0.000 2.378 85 W HA -0.096 4.563 4.660 -0.001 0.000 0.313 85 W C 1.833 178.360 176.519 0.013 0.000 1.197 85 W CA 1.134 58.217 57.345 -0.437 0.000 1.304 85 W CB -0.542 28.483 29.460 -0.726 0.000 1.148 85 W HN 0.019 nan 8.180 nan 0.000 0.494 86 K N 0.043 120.487 120.400 0.073 0.000 2.074 86 K HA -0.240 4.080 4.320 -0.001 0.000 0.209 86 K C 1.885 178.552 176.600 0.110 0.000 1.048 86 K CA 2.281 58.557 56.287 -0.020 0.000 0.926 86 K CB -0.361 32.095 32.500 -0.074 0.000 0.713 86 K HN 0.268 nan 8.250 nan 0.000 0.444 87 E N -0.502 119.816 120.200 0.196 0.000 2.110 87 E HA -0.223 4.126 4.350 -0.001 0.000 0.193 87 E C 1.753 178.508 176.600 0.258 0.000 0.988 87 E CA 1.125 57.637 56.400 0.187 0.000 0.804 87 E CB -0.174 29.646 29.700 0.200 0.000 0.745 87 E HN 0.435 nan 8.360 nan 0.000 0.458 88 W N 1.662 123.117 121.300 0.258 0.000 2.355 88 W HA -0.168 4.492 4.660 -0.001 0.000 0.309 88 W C 1.843 178.550 176.519 0.313 0.000 1.206 88 W CA 1.408 58.986 57.345 0.388 0.000 1.284 88 W CB -0.116 29.661 29.460 0.529 0.000 1.145 88 W HN -0.087 nan 8.180 nan 0.000 0.502 89 I N 0.557 121.488 120.570 0.601 0.000 2.208 89 I HA -0.326 3.844 4.170 -0.001 0.000 0.245 89 I C 2.405 178.558 176.117 0.061 0.000 1.097 89 I CA 2.093 63.596 61.300 0.338 0.000 1.363 89 I CB -0.818 37.325 38.000 0.238 0.000 1.051 89 I HN 0.110 nan 8.210 nan 0.000 0.413 90 E N 1.038 121.253 120.200 0.025 0.000 2.150 90 E HA -0.260 4.090 4.350 -0.001 0.000 0.193 90 E C 2.296 178.838 176.600 -0.096 0.000 0.985 90 E CA 0.987 57.365 56.400 -0.037 0.000 0.814 90 E CB 0.093 29.773 29.700 -0.033 0.000 0.752 90 E HN 0.316 nan 8.360 nan 0.000 0.466 91 R N -1.028 119.384 120.500 -0.146 0.000 2.080 91 R HA -0.033 4.306 4.340 -0.001 0.000 0.222 91 R C 2.019 178.033 176.300 -0.477 0.000 1.107 91 R CA 1.328 57.247 56.100 -0.302 0.000 0.980 91 R CB 0.040 30.137 30.300 -0.338 0.000 0.879 91 R HN 0.264 nan 8.270 nan 0.000 0.439 92 H N -1.063 117.720 119.070 -0.478 0.000 2.604 92 H HA 0.187 4.743 4.556 -0.001 0.000 0.273 92 H C 1.472 176.604 175.328 -0.328 0.000 0.971 92 H CA 0.973 56.681 56.048 -0.567 0.000 1.249 92 H CB 0.772 29.771 29.762 -1.273 0.000 1.449 92 H HN 0.217 nan 8.280 nan 0.000 0.512 93 I N -0.807 119.682 120.570 -0.135 0.000 4.070 93 I HA 0.138 4.307 4.170 -0.001 0.000 0.328 93 I C 1.432 177.539 176.117 -0.016 0.000 1.298 93 I CA 0.516 61.810 61.300 -0.009 0.000 1.173 93 I CB 0.863 38.921 38.000 0.097 0.000 1.051 93 I HN 0.213 nan 8.210 nan 0.000 0.409 94 G N 1.900 110.666 108.800 -0.056 0.000 2.148 94 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.254 94 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.254 94 G C 0.102 174.986 174.900 -0.027 0.000 0.981 94 G CA 0.161 45.231 45.100 -0.049 0.000 0.670 94 G HN 0.192 nan 8.290 nan 0.000 0.528 95 V N 0.563 120.469 119.914 -0.013 0.000 2.487 95 V HA 0.570 4.690 4.120 -0.001 0.000 0.298 95 V C 0.636 176.706 176.094 -0.039 0.000 1.028 95 V CA -1.074 61.220 62.300 -0.009 0.000 0.860 95 V CB 1.758 33.596 31.823 0.027 0.000 0.991 95 V HN 0.414 nan 8.190 nan 0.000 0.427 96 R N 4.292 124.750 120.500 -0.069 0.000 2.357 96 R HA 0.468 4.807 4.340 -0.001 0.000 0.296 96 R C -0.941 175.238 176.300 -0.203 0.000 1.052 96 R CA -0.637 55.392 56.100 -0.117 0.000 0.988 96 R CB 0.784 31.018 30.300 -0.110 0.000 1.025 96 R HN 0.545 nan 8.270 nan 0.000 0.469 97 I N 8.088 128.483 120.570 -0.292 0.000 2.291 97 I HA 0.194 4.363 4.170 -0.001 0.000 0.290 97 I C -1.469 174.266 176.117 -0.637 0.000 1.050 97 I CA -2.545 58.423 61.300 -0.552 0.000 1.245 97 I CB 1.289 38.892 38.000 -0.661 0.000 1.405 97 I HN 0.576 nan 8.210 nan 0.000 0.478 98 P HA 0.008 nan 4.420 nan 0.000 0.235 98 P C 0.261 177.398 177.300 -0.272 0.000 1.177 98 P CA 0.478 63.313 63.100 -0.442 0.000 0.785 98 P CB 0.125 31.444 31.700 -0.635 0.000 0.885 99 F N 0.405 120.256 119.950 -0.165 0.000 2.370 99 F HA 0.684 5.211 4.527 -0.001 0.000 0.324 99 F C -2.501 173.023 175.800 -0.459 0.000 1.116 99 F CA -3.917 53.985 58.000 -0.162 0.000 1.123 99 F CB -1.434 37.492 39.000 -0.123 0.000 1.238 99 F HN -0.289 nan 8.300 nan 0.000 0.536 100 P HA 0.319 nan 4.420 nan 0.000 0.272 100 P C -0.677 176.419 177.300 -0.341 0.000 1.230 100 P CA -0.104 62.553 63.100 -0.738 0.000 0.788 100 P CB 0.914 32.288 31.700 -0.545 0.000 0.949 101 I N 1.421 121.815 120.570 -0.293 0.000 2.466 101 I HA 0.328 4.498 4.170 -0.001 0.000 0.289 101 I C 0.202 176.299 176.117 -0.032 0.000 1.026 101 I CA -0.988 60.185 61.300 -0.212 0.000 1.078 101 I CB 1.540 39.354 38.000 -0.309 0.000 1.249 101 I HN 0.135 nan 8.210 nan 0.000 0.429 102 I N 5.380 125.936 120.570 -0.023 0.000 2.517 102 I HA 0.144 4.314 4.170 -0.001 0.000 0.285 102 I C 0.922 177.193 176.117 0.257 0.000 1.106 102 I CA 0.175 61.511 61.300 0.060 0.000 1.402 102 I CB 0.843 38.858 38.000 0.025 0.000 1.399 102 I HN 0.640 nan 8.210 nan 0.000 0.535 103 A N 4.924 127.848 122.820 0.172 0.000 2.438 103 A HA 0.142 4.461 4.320 -0.001 0.000 0.280 103 A C 0.169 177.774 177.584 0.036 0.000 1.160 103 A CA -0.064 51.980 52.037 0.010 0.000 0.821 103 A CB -0.176 18.685 19.000 -0.231 0.000 1.101 103 A HN 0.749 nan 8.150 nan 0.000 0.515 104 D N 3.276 123.731 120.400 0.092 0.000 2.963 104 D HA 0.271 4.911 4.640 -0.001 0.000 0.361 104 D C -2.476 173.857 176.300 0.055 0.000 1.317 104 D CA -1.471 52.573 54.000 0.074 0.000 0.832 104 D CB 0.785 41.649 40.800 0.107 0.000 1.135 104 D HN 0.341 nan 8.370 nan 0.000 0.476 105 P HA 0.130 nan 4.420 nan 0.000 0.276 105 P C 0.051 177.366 177.300 0.025 0.000 1.244 105 P CA 0.143 63.259 63.100 0.027 0.000 0.801 105 P CB 1.296 33.004 31.700 0.013 0.000 1.006 106 Q N 0.112 119.927 119.800 0.025 0.000 2.282 106 Q HA -0.228 4.111 4.340 -0.001 0.000 0.182 106 Q C 1.062 177.076 176.000 0.023 0.000 0.609 106 Q CA 1.109 56.923 55.803 0.020 0.000 1.397 106 Q CB -2.384 26.363 28.738 0.015 0.000 1.458 106 Q HN 0.969 nan 8.270 nan 0.000 0.852 107 G N -0.386 108.434 108.800 0.035 0.000 2.212 107 G HA2 -0.417 3.542 3.960 -0.001 0.000 0.267 107 G HA3 -0.417 3.542 3.960 -0.001 0.000 0.267 107 G C 0.617 175.537 174.900 0.034 0.000 1.002 107 G CA 1.481 46.606 45.100 0.042 0.000 0.729 107 G HN 0.431 nan 8.290 nan 0.000 0.517 108 T N 0.054 114.623 114.554 0.025 0.000 2.607 108 T HA -0.200 4.150 4.350 -0.001 0.000 0.267 108 T C 2.554 177.262 174.700 0.014 0.000 1.049 108 T CA 1.958 64.067 62.100 0.014 0.000 1.162 108 T CB -0.355 68.518 68.868 0.009 0.000 0.863 108 T HN 0.325 nan 8.240 nan 0.000 0.424 109 V N 1.775 121.702 119.914 0.022 0.000 2.332 109 V HA -0.176 3.943 4.120 -0.001 0.000 0.248 109 V C 2.890 179.000 176.094 0.027 0.000 1.055 109 V CA 1.703 64.015 62.300 0.019 0.000 1.038 109 V CB -1.276 30.569 31.823 0.036 0.000 0.651 109 V HN 0.574 nan 8.190 nan 0.000 0.450 110 A N -0.412 122.442 122.820 0.056 0.000 1.969 110 A HA -0.217 4.102 4.320 -0.001 0.000 0.218 110 A C 2.397 180.017 177.584 0.060 0.000 1.169 110 A CA 1.852 53.939 52.037 0.082 0.000 0.635 110 A CB -0.496 18.564 19.000 0.099 0.000 0.810 110 A HN 0.483 nan 8.150 nan 0.000 0.445 111 R N -0.825 119.696 120.500 0.034 0.000 2.062 111 R HA -0.139 4.200 4.340 -0.001 0.000 0.231 111 R C 2.402 178.701 176.300 -0.000 0.000 1.136 111 R CA 1.632 57.743 56.100 0.019 0.000 0.948 111 R CB -0.229 30.077 30.300 0.010 0.000 0.845 111 R HN 0.406 nan 8.270 nan 0.000 0.430 112 R N 0.747 121.235 120.500 -0.021 0.000 2.170 112 R HA -0.104 4.235 4.340 -0.001 0.000 0.242 112 R C 1.629 177.874 176.300 -0.091 0.000 1.145 112 R CA 1.476 57.541 56.100 -0.058 0.000 0.984 112 R CB -0.393 29.862 30.300 -0.076 0.000 0.869 112 R HN 0.304 nan 8.270 nan 0.000 0.455 113 L N -0.985 120.196 121.223 -0.069 0.000 2.591 113 L HA 0.287 4.626 4.340 -0.001 0.000 0.228 113 L C 1.158 178.080 176.870 0.087 0.000 1.133 113 L CA 0.359 55.158 54.840 -0.068 0.000 0.880 113 L CB -0.105 41.900 42.059 -0.090 0.000 1.033 113 L HN 0.515 nan 8.230 nan 0.000 0.450 114 G N 0.741 109.576 108.800 0.058 0.000 2.160 114 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.251 114 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.251 114 G C 0.637 175.591 174.900 0.091 0.000 1.008 114 G CA 0.274 45.412 45.100 0.064 0.000 0.724 114 G HN 0.379 nan 8.290 nan 0.000 0.514 115 L N -1.334 119.969 121.223 0.133 0.000 2.591 115 L HA 0.482 4.822 4.340 -0.001 0.000 0.228 115 L C 1.369 178.289 176.870 0.083 0.000 1.133 115 L CA 0.370 55.297 54.840 0.145 0.000 0.880 115 L CB -0.051 42.140 42.059 0.219 0.000 1.033 115 L HN 0.320 nan 8.230 nan 0.000 0.450 122 T N -2.759 111.720 114.554 -0.125 0.000 9.014 122 T HA -0.308 4.042 4.350 -0.001 0.000 0.325 122 T C 1.083 175.826 174.700 0.072 0.000 1.996 122 T CA 2.362 64.450 62.100 -0.021 0.000 3.253 122 T CB -2.368 66.508 68.868 0.014 0.000 1.918 122 T HN 1.645 nan 8.240 nan 0.000 0.863 123 H N 2.164 121.261 119.070 0.044 0.000 2.460 123 H HA 0.021 4.576 4.556 -0.001 0.000 0.297 123 H C 2.763 178.126 175.328 0.059 0.000 1.103 123 H CA 2.211 58.287 56.048 0.048 0.000 1.292 123 H CB -0.953 28.830 29.762 0.035 0.000 1.376 123 H HN 0.970 nan 8.280 nan 0.000 0.531 124 T N -1.681 112.966 114.554 0.154 0.000 3.055 124 T HA 0.019 4.368 4.350 -0.001 0.000 0.265 124 T C 1.155 175.936 174.700 0.135 0.000 1.111 124 T CA 0.163 62.334 62.100 0.118 0.000 1.118 124 T CB -0.625 68.282 68.868 0.065 0.000 0.909 124 T HN -0.017 nan 8.240 nan 0.000 0.501 125 V N 3.190 123.185 119.914 0.135 0.000 2.324 125 V HA 0.313 4.433 4.120 -0.001 0.000 0.244 125 V C 0.455 176.633 176.094 0.140 0.000 1.144 125 V CA 0.152 62.539 62.300 0.146 0.000 1.158 125 V CB -1.366 30.540 31.823 0.138 0.000 1.254 125 V HN 0.396 nan 8.190 nan 0.000 0.492 126 R N 2.116 122.711 120.500 0.157 0.000 2.781 126 R HA 0.775 5.115 4.340 -0.001 0.000 0.269 126 R C -0.118 176.263 176.300 0.135 0.000 1.025 126 R CA -0.313 55.855 56.100 0.113 0.000 0.914 126 R CB 2.468 32.859 30.300 0.152 0.000 1.236 126 R HN 0.748 nan 8.270 nan 0.000 0.465 127 G N 0.083 108.889 108.800 0.010 0.000 2.592 127 G HA2 0.013 3.972 3.960 -0.001 0.000 0.685 127 G HA3 0.013 3.972 3.960 -0.001 0.000 0.685 127 G C -1.718 173.012 174.900 -0.284 0.000 1.278 127 G CA -0.938 44.013 45.100 -0.248 0.000 0.822 127 G HN 0.340 nan 8.290 nan 0.000 0.652 128 V N 1.356 120.965 119.914 -0.508 0.000 2.531 128 V HA 0.761 4.880 4.120 -0.001 0.000 0.301 128 V C -0.640 175.202 176.094 -0.421 0.000 1.034 128 V CA -0.683 61.479 62.300 -0.230 0.000 0.865 128 V CB 1.697 33.475 31.823 -0.076 0.000 0.995 128 V HN 0.686 nan 8.190 nan 0.000 0.424 129 F N 4.597 124.526 119.950 -0.036 0.000 2.460 129 F HA 0.597 5.123 4.527 -0.001 0.000 0.341 129 F C 0.139 175.871 175.800 -0.113 0.000 1.130 129 F CA -0.464 57.513 58.000 -0.038 0.000 0.962 129 F CB 1.532 40.578 39.000 0.076 0.000 1.171 129 F HN 0.262 nan 8.300 nan 0.000 0.436 130 I N 4.799 125.398 120.570 0.047 0.000 2.325 130 I HA 0.394 4.564 4.170 -0.001 0.000 0.291 130 I C -0.687 175.370 176.117 -0.100 0.000 1.019 130 I CA -0.705 60.601 61.300 0.009 0.000 1.302 130 I CB 0.982 39.055 38.000 0.122 0.000 1.401 130 I HN 0.196 nan 8.210 nan 0.000 0.485 131 V N 5.323 125.020 119.914 -0.362 0.000 2.604 131 V HA 0.262 4.382 4.120 -0.001 0.000 0.305 131 V C -0.318 175.364 176.094 -0.687 0.000 1.043 131 V CA -0.817 61.105 62.300 -0.629 0.000 0.888 131 V CB 1.992 32.981 31.823 -1.389 0.000 0.995 131 V HN 0.786 nan 8.190 nan 0.000 0.429 132 D N 3.809 123.675 120.400 -0.890 0.000 2.433 132 D HA 0.384 5.023 4.640 -0.001 0.000 0.255 132 D C 1.062 176.845 176.300 -0.861 0.000 1.226 132 D CA -0.110 52.935 54.000 -1.593 0.000 1.015 132 D CB 1.238 41.078 40.800 -1.601 0.000 1.091 132 D HN 0.520 nan 8.370 nan 0.000 0.527 133 A N -0.510 121.834 122.820 -0.793 0.000 2.209 133 A HA -0.065 4.254 4.320 -0.001 0.000 0.212 133 A C 1.891 179.411 177.584 -0.108 0.000 1.158 133 A CA 0.630 52.553 52.037 -0.191 0.000 0.742 133 A CB -0.542 18.465 19.000 0.013 0.000 0.790 133 A HN 0.510 nan 8.150 nan 0.000 0.472 134 R N -1.805 118.585 120.500 -0.183 0.000 2.290 134 R HA 0.241 4.581 4.340 -0.001 0.000 0.197 134 R C 1.171 177.437 176.300 -0.057 0.000 0.913 134 R CA 0.574 56.617 56.100 -0.094 0.000 1.040 134 R CB 0.224 30.462 30.300 -0.104 0.000 0.992 134 R HN 0.613 nan 8.270 nan 0.000 0.500 135 G N 0.849 109.601 108.800 -0.081 0.000 2.131 135 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.223 135 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.223 135 G C -0.082 174.817 174.900 -0.001 0.000 0.990 135 G CA -0.219 44.894 45.100 0.021 0.000 0.671 135 G HN 0.099 nan 8.290 nan 0.000 0.521 136 V N 1.918 121.765 119.914 -0.112 0.000 2.407 136 V HA 0.444 4.564 4.120 -0.001 0.000 0.278 136 V C 1.260 177.288 176.094 -0.109 0.000 1.037 136 V CA -0.758 61.493 62.300 -0.081 0.000 0.900 136 V CB 1.482 33.246 31.823 -0.099 0.000 0.983 136 V HN 0.326 nan 8.190 nan 0.000 0.459 137 I N 6.497 127.069 120.570 0.004 0.000 2.742 137 I HA 0.044 4.213 4.170 -0.001 0.000 0.287 137 I C 1.344 177.465 176.117 0.006 0.000 1.186 137 I CA 0.251 61.578 61.300 0.045 0.000 1.417 137 I CB 0.268 38.377 38.000 0.182 0.000 1.377 137 I HN 0.627 nan 8.210 nan 0.000 0.556 138 R N 3.411 123.902 120.500 -0.014 0.000 2.221 138 R HA 0.292 4.632 4.340 -0.001 0.000 0.195 138 R C 0.128 176.462 176.300 0.056 0.000 0.956 138 R CA 0.480 56.585 56.100 0.008 0.000 1.064 138 R CB 0.368 30.666 30.300 -0.003 0.000 1.049 138 R HN 0.534 nan 8.270 nan 0.000 0.534 139 T N 0.624 115.215 114.554 0.062 0.000 2.853 139 T HA 0.613 4.963 4.350 -0.001 0.000 0.311 139 T C -0.829 173.868 174.700 -0.004 0.000 1.307 139 T CA -0.522 61.603 62.100 0.042 0.000 1.019 139 T CB 2.571 71.470 68.868 0.052 0.000 1.264 139 T HN -0.135 nan 8.240 nan 0.000 0.497 140 M N 2.415 121.973 119.600 -0.070 0.000 2.484 140 M HA 0.622 5.101 4.480 -0.001 0.000 0.289 140 M C -1.791 174.325 176.300 -0.306 0.000 1.206 140 M CA -0.766 54.359 55.300 -0.291 0.000 0.892 140 M CB 2.482 34.901 32.600 -0.302 0.000 1.712 140 M HN 0.309 nan 8.290 nan 0.000 0.462 141 L N 2.160 123.069 121.223 -0.524 0.000 2.436 141 L HA 0.547 4.887 4.340 -0.001 0.000 0.268 141 L C -1.795 174.792 176.870 -0.473 0.000 0.974 141 L CA -0.661 54.008 54.840 -0.285 0.000 0.826 141 L CB 1.900 43.972 42.059 0.021 0.000 1.291 141 L HN 0.599 nan 8.230 nan 0.000 0.406 142 Y N 1.920 122.222 120.300 0.005 0.000 2.555 142 Y HA 0.454 5.003 4.550 -0.001 0.000 0.326 142 Y C -0.677 175.231 175.900 0.014 0.000 0.984 142 Y CA -0.785 57.328 58.100 0.022 0.000 1.298 142 Y CB 0.644 39.085 38.460 -0.032 0.000 1.094 142 Y HN 0.307 nan 8.280 nan 0.000 0.500 143 Y N 4.568 124.908 120.300 0.067 0.000 2.304 143 Y HA 0.334 4.884 4.550 -0.001 0.000 0.328 143 Y C -1.888 174.053 175.900 0.068 0.000 1.123 143 Y CA -2.673 55.459 58.100 0.054 0.000 1.218 143 Y CB 0.594 39.070 38.460 0.028 0.000 1.207 143 Y HN 0.367 nan 8.280 nan 0.000 0.495 144 P HA 0.017 nan 4.420 nan 0.000 0.274 144 P C 0.469 177.845 177.300 0.125 0.000 1.246 144 P CA -0.352 62.821 63.100 0.122 0.000 0.795 144 P CB 0.825 32.568 31.700 0.071 0.000 1.006 145 M N 0.841 120.494 119.600 0.089 0.000 2.557 145 M HA -0.061 4.418 4.480 -0.001 0.000 0.259 145 M C 1.160 177.492 176.300 0.053 0.000 1.086 145 M CA 1.498 56.845 55.300 0.079 0.000 1.096 145 M CB -0.443 32.193 32.600 0.060 0.000 1.424 145 M HN 0.233 nan 8.290 nan 0.000 0.488 146 E N 1.091 121.315 120.200 0.039 0.000 2.476 146 E HA 0.072 4.421 4.350 -0.001 0.000 0.191 146 E C 0.032 176.666 176.600 0.058 0.000 1.064 146 E CA 0.070 56.488 56.400 0.029 0.000 0.866 146 E CB 0.085 29.788 29.700 0.005 0.000 0.952 146 E HN 0.585 nan 8.360 nan 0.000 0.492 147 L N 1.372 122.655 121.223 0.100 0.000 2.446 147 L HA 0.487 4.826 4.340 -0.001 0.000 0.268 147 L C -0.167 176.785 176.870 0.137 0.000 0.975 147 L CA -0.570 54.349 54.840 0.133 0.000 0.848 147 L CB 1.677 43.851 42.059 0.191 0.000 1.225 147 L HN 0.061 nan 8.230 nan 0.000 0.410 148 G N 4.369 113.209 108.800 0.067 0.000 2.441 148 G HA2 0.211 4.170 3.960 -0.001 0.000 0.243 148 G HA3 0.211 4.170 3.960 -0.001 0.000 0.243 148 G C 0.136 174.940 174.900 -0.161 0.000 1.281 148 G CA -0.410 44.683 45.100 -0.011 0.000 0.854 148 G HN 0.702 nan 8.290 nan 0.000 0.560 149 R N -0.118 120.157 120.500 -0.376 0.000 2.827 149 R HA 0.125 4.465 4.340 -0.001 0.000 0.269 149 R C -0.360 175.698 176.300 -0.405 0.000 1.048 149 R CA -0.480 55.159 56.100 -0.769 0.000 1.173 149 R CB 0.464 30.354 30.300 -0.682 0.000 1.070 149 R HN 0.347 nan 8.270 nan 0.000 0.498 150 L N 2.300 123.309 121.223 -0.356 0.000 2.297 150 L HA 0.130 4.469 4.340 -0.001 0.000 0.277 150 L C 0.548 177.278 176.870 -0.233 0.000 1.040 150 L CA -0.020 54.709 54.840 -0.184 0.000 0.867 150 L CB 1.541 43.568 42.059 -0.053 0.000 1.244 150 L HN 0.483 nan 8.230 nan 0.000 0.433 151 V N 3.078 122.808 119.914 -0.308 0.000 2.759 151 V HA -0.142 3.977 4.120 -0.001 0.000 0.256 151 V C 1.558 177.472 176.094 -0.299 0.000 1.080 151 V CA 1.449 63.496 62.300 -0.421 0.000 1.101 151 V CB -0.669 30.749 31.823 -0.674 0.000 0.698 151 V HN 0.740 nan 8.190 nan 0.000 0.477 152 D N 0.142 120.409 120.400 -0.222 0.000 2.144 152 D HA -0.170 4.469 4.640 -0.001 0.000 0.200 152 D C 2.171 178.365 176.300 -0.176 0.000 0.978 152 D CA 1.352 55.226 54.000 -0.209 0.000 0.833 152 D CB 0.060 40.804 40.800 -0.093 0.000 0.961 152 D HN 0.526 nan 8.370 nan 0.000 0.470 153 E N 1.221 121.358 120.200 -0.104 0.000 2.077 153 E HA -0.135 4.215 4.350 -0.001 0.000 0.193 153 E C 2.111 178.674 176.600 -0.062 0.000 0.989 153 E CA 0.782 57.154 56.400 -0.047 0.000 0.800 153 E CB -0.426 29.275 29.700 0.002 0.000 0.746 153 E HN 0.278 nan 8.360 nan 0.000 0.452 154 I N 0.157 120.677 120.570 -0.083 0.000 2.264 154 I HA -0.274 3.896 4.170 -0.001 0.000 0.248 154 I C 2.202 178.285 176.117 -0.057 0.000 1.111 154 I CA 0.891 62.179 61.300 -0.020 0.000 1.382 154 I CB -0.228 37.791 38.000 0.032 0.000 1.060 154 I HN 0.164 nan 8.210 nan 0.000 0.418 155 L N -0.016 121.042 121.223 -0.276 0.000 2.109 155 L HA -0.142 4.198 4.340 -0.001 0.000 0.207 155 L C 2.743 179.340 176.870 -0.454 0.000 1.086 155 L CA 1.057 55.535 54.840 -0.603 0.000 0.760 155 L CB -0.535 40.743 42.059 -1.301 0.000 0.910 155 L HN 0.170 nan 8.230 nan 0.000 0.437 156 R N 0.827 121.187 120.500 -0.233 0.000 2.073 156 R HA -0.181 4.159 4.340 -0.001 0.000 0.234 156 R C 2.331 178.677 176.300 0.077 0.000 1.134 156 R CA 1.620 57.779 56.100 0.100 0.000 0.952 156 R CB -0.306 30.084 30.300 0.151 0.000 0.850 156 R HN 0.259 nan 8.270 nan 0.000 0.433 157 I N 0.406 120.990 120.570 0.023 0.000 2.118 157 I HA -0.322 3.847 4.170 -0.001 0.000 0.241 157 I C 2.548 178.664 176.117 -0.001 0.000 1.070 157 I CA 1.739 63.060 61.300 0.036 0.000 1.327 157 I CB -0.427 37.599 38.000 0.043 0.000 1.034 157 I HN 0.212 nan 8.210 nan 0.000 0.405 158 V N 0.629 120.501 119.914 -0.070 0.000 2.358 158 V HA -0.293 3.827 4.120 -0.001 0.000 0.246 158 V C 2.548 178.479 176.094 -0.272 0.000 1.047 158 V CA 2.316 64.469 62.300 -0.244 0.000 1.035 158 V CB -0.507 31.089 31.823 -0.378 0.000 0.658 158 V HN 0.391 nan 8.190 nan 0.000 0.452 159 K N 1.385 121.709 120.400 -0.128 0.000 2.063 159 K HA -0.046 4.273 4.320 -0.001 0.000 0.208 159 K C 2.069 178.663 176.600 -0.009 0.000 1.048 159 K CA 2.300 58.574 56.287 -0.022 0.000 0.928 159 K CB -0.979 31.643 32.500 0.203 0.000 0.713 159 K HN 0.606 nan 8.250 nan 0.000 0.442 160 A N 0.004 122.835 122.820 0.018 0.000 1.968 160 A HA -0.009 4.310 4.320 -0.001 0.000 0.217 160 A C 1.993 179.502 177.584 -0.124 0.000 1.169 160 A CA 1.049 53.025 52.037 -0.103 0.000 0.638 160 A CB -0.472 18.495 19.000 -0.056 0.000 0.812 160 A HN 0.302 nan 8.150 nan 0.000 0.446 161 L N -0.173 121.026 121.223 -0.041 0.000 2.141 161 L HA -0.047 4.293 4.340 -0.001 0.000 0.209 161 L C 2.196 179.110 176.870 0.073 0.000 1.094 161 L CA 1.770 56.640 54.840 0.051 0.000 0.763 161 L CB -0.536 41.639 42.059 0.194 0.000 0.908 161 L HN 0.333 nan 8.230 nan 0.000 0.437 162 K N -1.273 119.110 120.400 -0.028 0.000 2.167 162 K HA -0.047 4.272 4.320 -0.001 0.000 0.203 162 K C 2.057 178.658 176.600 0.001 0.000 1.052 162 K CA 0.680 56.972 56.287 0.008 0.000 0.956 162 K CB -0.014 32.405 32.500 -0.136 0.000 0.735 162 K HN 0.248 nan 8.250 nan 0.000 0.451 163 L N 0.035 121.225 121.223 -0.055 0.000 2.072 163 L HA -0.101 4.239 4.340 -0.001 0.000 0.205 163 L C 2.416 179.232 176.870 -0.089 0.000 1.079 163 L CA 1.396 56.190 54.840 -0.077 0.000 0.752 163 L CB -0.716 41.252 42.059 -0.151 0.000 0.906 163 L HN 0.343 nan 8.230 nan 0.000 0.436 164 G N -0.466 108.263 108.800 -0.118 0.000 2.421 164 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.216 164 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.216 164 G C 1.081 175.969 174.900 -0.020 0.000 1.171 164 G CA 0.869 45.914 45.100 -0.091 0.000 0.775 164 G HN 0.296 nan 8.290 nan 0.000 0.543 165 D N 0.479 120.894 120.400 0.025 0.000 2.106 165 D HA -0.163 4.477 4.640 -0.001 0.000 0.191 165 D C 2.939 179.266 176.300 0.046 0.000 0.997 165 D CA 1.858 55.892 54.000 0.057 0.000 0.834 165 D CB -0.438 40.436 40.800 0.124 0.000 0.956 165 D HN 0.423 nan 8.370 nan 0.000 0.448 166 S N -0.581 115.145 115.700 0.043 0.000 2.387 166 S HA -0.076 4.394 4.470 -0.001 0.000 0.226 166 S C 1.562 176.181 174.600 0.032 0.000 1.026 166 S CA 0.417 58.643 58.200 0.043 0.000 0.972 166 S CB -0.051 63.175 63.200 0.043 0.000 0.814 166 S HN 0.077 nan 8.310 nan 0.000 0.477 167 L N 1.192 122.426 121.223 0.018 0.000 2.607 167 L HA 0.459 4.799 4.340 -0.001 0.000 0.228 167 L C 0.500 177.382 176.870 0.020 0.000 1.123 167 L CA 0.421 55.273 54.840 0.020 0.000 0.890 167 L CB -1.194 40.869 42.059 0.006 0.000 1.103 167 L HN 0.317 nan 8.230 nan 0.000 0.468 168 K N 0.526 120.935 120.400 0.016 0.000 3.257 168 K HA -0.204 4.115 4.320 -0.001 0.000 0.270 168 K C -0.232 176.367 176.600 -0.001 0.000 0.984 168 K CA 0.435 56.732 56.287 0.016 0.000 0.739 168 K CB -0.805 31.713 32.500 0.032 0.000 1.351 168 K HN 0.153 nan 8.250 nan 0.000 0.463 169 R N -0.527 119.958 120.500 -0.025 0.000 2.771 169 R HA 0.671 5.011 4.340 -0.001 0.000 0.274 169 R C -0.455 175.800 176.300 -0.075 0.000 0.987 169 R CA -0.477 55.593 56.100 -0.051 0.000 0.908 169 R CB 1.925 32.188 30.300 -0.063 0.000 1.213 169 R HN 0.209 nan 8.270 nan 0.000 0.468 170 A N 1.189 123.962 122.820 -0.077 0.000 2.269 170 A HA 0.664 4.983 4.320 -0.001 0.000 0.319 170 A C -0.545 176.955 177.584 -0.141 0.000 1.110 170 A CA -0.531 51.451 52.037 -0.092 0.000 0.847 170 A CB 1.096 20.053 19.000 -0.071 0.000 1.161 170 A HN 0.314 nan 8.150 nan 0.000 0.497 171 V N 3.224 123.047 119.914 -0.150 0.000 2.407 171 V HA 0.401 4.521 4.120 -0.001 0.000 0.291 171 V C -2.052 173.988 176.094 -0.089 0.000 1.018 171 V CA -1.170 61.000 62.300 -0.217 0.000 0.842 171 V CB 1.316 32.959 31.823 -0.300 0.000 0.996 171 V HN 0.926 nan 8.190 nan 0.000 0.426 172 P HA 0.289 nan 4.420 nan 0.000 0.272 172 P C -0.152 177.202 177.300 0.090 0.000 1.230 172 P CA -0.192 62.930 63.100 0.036 0.000 0.788 172 P CB 0.845 32.588 31.700 0.072 0.000 0.949 173 A N 2.149 125.002 122.820 0.055 0.000 2.603 173 A HA -0.046 4.274 4.320 -0.001 0.000 0.235 173 A C 0.929 178.567 177.584 0.090 0.000 1.035 173 A CA 0.890 52.964 52.037 0.062 0.000 0.755 173 A CB -0.905 18.116 19.000 0.036 0.000 0.954 173 A HN 0.771 nan 8.150 nan 0.000 0.511 174 D N -0.742 119.714 120.400 0.093 0.000 3.079 174 D HA -0.197 4.442 4.640 -0.001 0.000 0.214 174 D C -0.091 176.273 176.300 0.107 0.000 1.145 174 D CA 1.558 55.604 54.000 0.076 0.000 0.958 174 D CB -1.889 38.928 40.800 0.029 0.000 1.117 174 D HN 0.840 nan 8.370 nan 0.000 0.416 175 W N 3.286 124.577 121.300 -0.014 0.000 2.314 175 W HA 0.085 4.745 4.660 -0.000 0.000 0.339 175 W C -1.396 175.118 176.519 -0.009 0.000 1.293 175 W CA -0.393 56.943 57.345 -0.015 0.000 1.288 175 W CB 0.483 29.937 29.460 -0.009 0.000 1.186 175 W HN -0.089 nan 8.180 nan 0.000 0.566 176 P HA 0.024 nan 4.420 nan 0.000 0.256 176 P C -0.398 176.581 177.300 -0.535 0.000 1.384 176 P CA 0.583 62.865 63.100 -1.364 0.000 0.879 176 P CB 0.299 31.145 31.700 -1.423 0.000 1.403 177 N N 0.491 119.027 118.700 -0.274 0.000 2.401 177 N HA 0.044 4.784 4.740 -0.001 0.000 0.264 177 N C 0.126 175.587 175.510 -0.082 0.000 1.238 177 N CA -0.177 52.777 53.050 -0.160 0.000 0.889 177 N CB -0.174 38.236 38.487 -0.129 0.000 1.196 177 N HN 0.233 nan 8.380 nan 0.000 0.511 178 N N 1.192 119.862 118.700 -0.049 0.000 2.458 178 N HA -0.039 4.701 4.740 -0.001 0.000 0.258 178 N C 0.707 176.188 175.510 -0.049 0.000 1.219 178 N CA 0.394 53.437 53.050 -0.013 0.000 0.902 178 N CB 1.227 39.731 38.487 0.028 0.000 1.076 178 N HN 0.135 nan 8.380 nan 0.000 0.455 179 E N 2.715 122.890 120.200 -0.041 0.000 2.077 179 E HA -0.144 4.205 4.350 -0.001 0.000 0.193 179 E C 1.598 178.149 176.600 -0.082 0.000 0.989 179 E CA 1.486 57.855 56.400 -0.051 0.000 0.800 179 E CB 0.130 29.810 29.700 -0.034 0.000 0.746 179 E HN 0.675 nan 8.360 nan 0.000 0.452 180 I N 0.372 120.880 120.570 -0.104 0.000 2.235 180 I HA -0.118 4.051 4.170 -0.001 0.000 0.241 180 I C 2.203 178.133 176.117 -0.312 0.000 1.085 180 I CA 0.957 62.141 61.300 -0.193 0.000 1.378 180 I CB -0.106 37.769 38.000 -0.208 0.000 1.076 180 I HN 0.134 nan 8.210 nan 0.000 0.415 181 I N -2.143 118.218 120.570 -0.349 0.000 4.081 181 I HA 0.559 4.728 4.170 -0.001 0.000 0.333 181 I C 1.135 177.133 176.117 -0.198 0.000 1.413 181 I CA 0.062 61.059 61.300 -0.505 0.000 1.110 181 I CB 0.181 37.481 38.000 -1.167 0.000 1.082 181 I HN 0.273 nan 8.210 nan 0.000 0.402 182 G N 3.748 112.482 108.800 -0.109 0.000 2.565 182 G HA2 -0.373 3.587 3.960 -0.001 0.000 0.295 182 G HA3 -0.373 3.587 3.960 -0.001 0.000 0.295 182 G C 0.613 175.487 174.900 -0.043 0.000 1.165 182 G CA 0.654 45.714 45.100 -0.067 0.000 0.977 182 G HN 0.732 nan 8.290 nan 0.000 0.546 183 E N 1.792 121.979 120.200 -0.021 0.000 2.476 183 E HA 0.381 4.731 4.350 -0.001 0.000 0.191 183 E C 1.222 178.074 176.600 0.419 0.000 1.064 183 E CA 0.286 56.715 56.400 0.048 0.000 0.866 183 E CB -0.078 29.591 29.700 -0.053 0.000 0.952 183 E HN 0.911 nan 8.360 nan 0.000 0.492 184 G N 1.435 110.400 108.800 0.275 0.000 2.544 184 G HA2 0.348 4.307 3.960 -0.001 0.000 0.242 184 G HA3 0.348 4.307 3.960 -0.001 0.000 0.242 184 G C -0.486 174.583 174.900 0.282 0.000 1.247 184 G CA -0.404 44.889 45.100 0.323 0.000 0.840 184 G HN 0.136 nan 8.290 nan 0.000 0.578 185 L N 0.962 122.345 121.223 0.266 0.000 2.342 185 L HA 0.472 4.811 4.340 -0.001 0.000 0.271 185 L C -0.052 176.909 176.870 0.152 0.000 1.008 185 L CA -0.881 54.011 54.840 0.087 0.000 0.818 185 L CB 2.149 44.205 42.059 -0.005 0.000 1.296 185 L HN 0.348 nan 8.230 nan 0.000 0.427 186 I N 2.082 122.687 120.570 0.059 0.000 2.396 186 I HA 0.194 4.363 4.170 -0.001 0.000 0.292 186 I C -0.103 176.004 176.117 -0.017 0.000 0.999 186 I CA -0.635 60.713 61.300 0.079 0.000 1.310 186 I CB 1.797 39.791 38.000 -0.009 0.000 1.404 186 I HN 0.182 nan 8.210 nan 0.000 0.496 187 V N 8.047 127.913 119.914 -0.080 0.000 2.488 187 V HA 0.161 4.280 4.120 -0.001 0.000 0.277 187 V C -2.028 174.019 176.094 -0.077 0.000 1.046 187 V CA -1.511 60.680 62.300 -0.182 0.000 0.986 187 V CB 0.557 32.094 31.823 -0.476 0.000 0.989 187 V HN 0.602 nan 8.190 nan 0.000 0.475 188 P HA 0.155 nan 4.420 nan 0.000 0.264 188 P C -2.439 174.885 177.300 0.041 0.000 1.193 188 P CA -0.722 62.376 63.100 -0.003 0.000 0.763 188 P CB -0.236 31.467 31.700 0.005 0.000 0.810 189 P HA 0.128 nan 4.420 nan 0.000 0.269 189 P C -2.390 175.034 177.300 0.207 0.000 1.217 189 P CA -0.969 62.226 63.100 0.160 0.000 0.783 189 P CB -0.969 30.835 31.700 0.173 0.000 0.898 190 P HA 0.073 nan 4.420 nan 0.000 0.269 190 P C 0.544 178.003 177.300 0.265 0.000 1.209 190 P CA 0.194 63.460 63.100 0.277 0.000 0.776 190 P CB 0.173 32.075 31.700 0.337 0.000 0.876 191 T N -3.130 111.509 114.554 0.143 0.000 3.040 191 T HA 0.198 4.548 4.350 -0.001 0.000 0.266 191 T C 0.393 175.117 174.700 0.040 0.000 1.005 191 T CA -0.081 62.084 62.100 0.109 0.000 0.906 191 T CB -0.486 68.430 68.868 0.079 0.000 1.082 191 T HN 0.506 nan 8.240 nan 0.000 0.531 192 T N -1.615 112.942 114.554 0.005 0.000 2.907 192 T HA 0.543 4.892 4.350 -0.001 0.000 0.292 192 T C 0.594 175.221 174.700 -0.121 0.000 1.043 192 T CA -0.710 61.363 62.100 -0.045 0.000 1.003 192 T CB 2.596 71.451 68.868 -0.022 0.000 1.084 192 T HN -0.030 nan 8.240 nan 0.000 0.483 193 E N 0.449 120.560 120.200 -0.149 0.000 2.085 193 E HA -0.171 4.179 4.350 -0.001 0.000 0.194 193 E C 1.255 177.767 176.600 -0.146 0.000 0.994 193 E CA 1.525 57.802 56.400 -0.205 0.000 0.801 193 E CB 0.023 29.626 29.700 -0.161 0.000 0.743 193 E HN 0.654 nan 8.360 nan 0.000 0.453 194 D N -0.011 120.340 120.400 -0.083 0.000 2.144 194 D HA -0.178 4.461 4.640 -0.001 0.000 0.199 194 D C 1.832 178.114 176.300 -0.029 0.000 0.984 194 D CA 0.868 54.839 54.000 -0.049 0.000 0.834 194 D CB -0.139 40.644 40.800 -0.028 0.000 0.955 194 D HN 0.218 nan 8.370 nan 0.000 0.465 195 Q N 0.182 119.970 119.800 -0.020 0.000 2.016 195 Q HA -0.110 4.230 4.340 -0.001 0.000 0.200 195 Q C 2.129 178.152 176.000 0.038 0.000 0.978 195 Q CA 1.330 57.146 55.803 0.022 0.000 0.833 195 Q CB -0.040 28.722 28.738 0.040 0.000 0.895 195 Q HN 0.174 nan 8.270 nan 0.000 0.427 196 A N 1.353 124.164 122.820 -0.015 0.000 1.903 196 A HA -0.278 4.041 4.320 -0.001 0.000 0.219 196 A C 2.112 179.710 177.584 0.023 0.000 1.191 196 A CA 1.829 53.869 52.037 0.004 0.000 0.638 196 A CB -0.769 18.006 19.000 -0.375 0.000 0.823 196 A HN 0.386 nan 8.150 nan 0.000 0.451 197 R N -0.764 119.709 120.500 -0.044 0.000 2.080 197 R HA -0.172 4.168 4.340 -0.001 0.000 0.236 197 R C 2.430 178.745 176.300 0.024 0.000 1.137 197 R CA 1.575 57.666 56.100 -0.015 0.000 0.943 197 R CB -0.458 29.821 30.300 -0.036 0.000 0.846 197 R HN 0.506 nan 8.270 nan 0.000 0.431 198 A N 0.529 123.366 122.820 0.027 0.000 1.940 198 A HA -0.208 4.112 4.320 -0.001 0.000 0.219 198 A C 2.120 179.740 177.584 0.061 0.000 1.176 198 A CA 1.598 53.657 52.037 0.036 0.000 0.631 198 A CB -0.428 18.592 19.000 0.034 0.000 0.814 198 A HN 0.251 nan 8.150 nan 0.000 0.446 199 R N -0.976 119.586 120.500 0.105 0.000 2.066 199 R HA -0.060 4.279 4.340 -0.001 0.000 0.232 199 R C 2.197 178.575 176.300 0.129 0.000 1.131 199 R CA 1.904 58.098 56.100 0.157 0.000 0.955 199 R CB -0.343 30.093 30.300 0.228 0.000 0.851 199 R HN 0.450 nan 8.270 nan 0.000 0.432 200 M N 0.053 119.725 119.600 0.120 0.000 2.099 200 M HA -0.108 4.372 4.480 -0.001 0.000 0.262 200 M C 1.959 178.287 176.300 0.046 0.000 1.067 200 M CA 1.735 57.091 55.300 0.092 0.000 1.124 200 M CB -0.919 31.746 32.600 0.109 0.000 1.353 200 M HN 0.178 nan 8.290 nan 0.000 0.410 201 E N 0.588 120.809 120.200 0.034 0.000 2.153 201 E HA -0.143 4.206 4.350 -0.001 0.000 0.194 201 E C 2.063 178.660 176.600 -0.005 0.000 0.988 201 E CA 1.622 58.029 56.400 0.012 0.000 0.811 201 E CB -0.070 29.636 29.700 0.009 0.000 0.746 201 E HN 0.580 nan 8.360 nan 0.000 0.466 202 S N -0.545 115.152 115.700 -0.005 0.000 2.383 202 S HA -0.121 4.349 4.470 -0.001 0.000 0.229 202 S C 1.938 176.496 174.600 -0.071 0.000 1.030 202 S CA 1.106 59.282 58.200 -0.041 0.000 1.002 202 S CB -0.459 62.709 63.200 -0.053 0.000 0.829 202 S HN 0.425 nan 8.310 nan 0.000 0.467 203 G N 1.339 110.102 108.800 -0.062 0.000 2.179 203 G HA2 -0.361 3.599 3.960 -0.001 0.000 0.260 203 G HA3 -0.361 3.599 3.960 -0.001 0.000 0.260 203 G C 0.711 175.525 174.900 -0.143 0.000 0.977 203 G CA 0.653 45.705 45.100 -0.079 0.000 0.641 203 G HN 0.842 nan 8.290 nan 0.000 0.533 204 Q N -0.820 118.831 119.800 -0.247 0.000 2.403 204 Q HA 0.303 4.643 4.340 -0.001 0.000 0.203 204 Q C 0.196 175.881 176.000 -0.525 0.000 0.932 204 Q CA 0.057 55.610 55.803 -0.418 0.000 0.945 204 Q CB 0.106 28.512 28.738 -0.553 0.000 1.045 204 Q HN 0.626 nan 8.270 nan 0.000 0.511 205 Y N 0.153 120.379 120.300 -0.123 0.000 2.536 205 Y HA 0.498 5.047 4.550 -0.001 0.000 0.347 205 Y C 0.001 175.697 175.900 -0.339 0.000 1.000 205 Y CA -1.545 56.432 58.100 -0.205 0.000 1.051 205 Y CB 1.535 39.914 38.460 -0.135 0.000 1.259 205 Y HN -0.141 nan 8.280 nan 0.000 0.468 206 R N 1.208 121.440 120.500 -0.446 0.000 2.582 206 R HA 0.541 4.880 4.340 -0.001 0.000 0.271 206 R C -0.555 175.285 176.300 -0.766 0.000 1.078 206 R CA -0.277 55.359 56.100 -0.772 0.000 1.127 206 R CB 1.136 30.600 30.300 -1.394 0.000 1.038 206 R HN 0.778 nan 8.270 nan 0.000 0.500 207 S N 0.552 115.953 115.700 -0.498 0.000 2.570 207 S HA 0.337 4.807 4.470 -0.001 0.000 0.270 207 S C -0.585 173.950 174.600 -0.109 0.000 1.149 207 S CA -0.853 57.218 58.200 -0.214 0.000 0.837 207 S CB 1.482 64.630 63.200 -0.087 0.000 1.124 207 S HN 0.362 nan 8.310 nan 0.000 0.465 208 L N 0.883 122.022 121.223 -0.141 0.000 2.685 208 L HA 0.625 4.965 4.340 -0.001 0.000 0.235 208 L C -0.119 176.577 176.870 -0.289 0.000 1.070 208 L CA 1.159 55.847 54.840 -0.254 0.000 0.888 208 L CB -0.007 41.717 42.059 -0.558 0.000 1.203 208 L HN 0.960 nan 8.230 nan 0.000 0.499 209 D N -2.995 117.181 120.400 -0.374 0.000 2.710 209 D HA 0.055 4.694 4.640 -0.001 0.000 0.276 209 D C 0.357 176.449 176.300 -0.348 0.000 1.267 209 D CA -0.359 53.378 54.000 -0.438 0.000 0.772 209 D CB 0.330 40.609 40.800 -0.869 0.000 1.299 209 D HN 0.007 nan 8.370 nan 0.000 0.421 210 W N 1.276 122.556 121.300 -0.033 0.000 2.424 210 W HA -0.064 4.596 4.660 0.001 0.000 0.264 210 W C 0.944 177.547 176.519 0.141 0.000 1.229 210 W CA 0.576 57.969 57.345 0.081 0.000 1.208 210 W CB -0.738 28.808 29.460 0.144 0.000 1.127 210 W HN 0.522 nan 8.180 nan 0.000 0.588 211 W N -1.865 119.105 121.300 -0.550 0.000 3.220 211 W HA 0.363 5.023 4.660 0.000 0.000 0.328 211 W C -0.375 176.045 176.519 -0.165 0.000 1.205 211 W CA -1.040 56.007 57.345 -0.497 0.000 1.773 211 W CB -1.476 27.388 29.460 -0.993 0.000 1.086 211 W HN -0.161 nan 8.180 nan 0.000 0.622 212 F N 2.477 122.063 119.950 -0.608 0.000 2.564 212 F HA 0.457 4.983 4.527 -0.001 0.000 0.361 212 F C -0.742 174.981 175.800 -0.127 0.000 1.161 212 F CA -0.346 57.404 58.000 -0.415 0.000 1.198 212 F CB 0.308 38.825 39.000 -0.805 0.000 1.424 212 F HN -0.329 nan 8.300 nan 0.000 0.517 213 C N 2.871 122.338 119.300 0.278 0.000 2.493 213 C HA 0.724 5.183 4.460 -0.001 0.000 0.326 213 C C -0.858 174.269 174.990 0.228 0.000 1.200 213 C CA -0.649 58.458 59.018 0.148 0.000 1.739 213 C CB 0.627 28.331 27.740 -0.060 0.000 2.300 213 C HN 0.953 nan 8.230 nan 0.000 0.500 214 W N 2.543 123.820 121.300 -0.037 0.000 3.005 214 W HA 0.727 5.386 4.660 -0.002 0.000 0.343 214 W C -1.710 174.848 176.519 0.065 0.000 1.243 214 W CA -0.567 56.772 57.345 -0.010 0.000 1.186 214 W CB 0.638 30.151 29.460 0.088 0.000 1.453 214 W HN 0.681 nan 8.180 nan 0.000 0.575 215 D N -0.443 120.100 120.400 0.239 0.000 2.768 215 D HA 0.428 5.068 4.640 -0.001 0.000 0.327 215 D C -0.962 175.521 176.300 0.305 0.000 1.302 215 D CA -0.325 53.765 54.000 0.150 0.000 0.897 215 D CB 1.106 42.020 40.800 0.191 0.000 1.420 215 D HN 0.581 nan 8.370 nan 0.000 0.494 216 T N -2.308 112.374 114.554 0.213 0.000 3.390 216 T HA 0.497 4.846 4.350 -0.001 0.000 0.351 216 T C -2.061 172.732 174.700 0.154 0.000 1.759 216 T CA -0.949 61.279 62.100 0.213 0.000 1.561 216 T CB 0.723 69.709 68.868 0.196 0.000 1.011 216 T HN 0.233 nan 8.240 nan 0.000 0.689 217 P HA 0.362 nan 4.420 nan 0.000 0.257 217 P C 0.521 177.885 177.300 0.107 0.000 1.241 217 P CA -0.173 62.992 63.100 0.109 0.000 0.816 217 P CB 0.061 31.819 31.700 0.098 0.000 1.150 218 A N 1.270 124.177 122.820 0.145 0.000 2.454 218 A HA 0.394 4.714 4.320 -0.001 0.000 0.260 218 A C 0.873 178.536 177.584 0.131 0.000 1.106 218 A CA -0.112 52.023 52.037 0.163 0.000 0.780 218 A CB -0.283 18.902 19.000 0.307 0.000 1.044 218 A HN 0.312 nan 8.150 nan 0.000 0.498 219 S N 2.556 118.314 115.700 0.096 0.000 2.566 219 S HA 0.061 4.531 4.470 -0.001 0.000 0.280 219 S C 1.156 175.790 174.600 0.056 0.000 1.343 219 S CA 0.284 58.523 58.200 0.064 0.000 1.036 219 S CB 0.457 63.684 63.200 0.045 0.000 0.866 219 S HN 0.762 nan 8.310 nan 0.000 0.526 220 R N 0.936 121.453 120.500 0.029 0.000 2.117 220 R HA -0.134 4.205 4.340 -0.001 0.000 0.243 220 R C 1.407 177.696 176.300 -0.019 0.000 1.143 220 R CA 2.308 58.409 56.100 0.001 0.000 0.968 220 R CB -0.431 29.865 30.300 -0.006 0.000 0.863 220 R HN 0.770 nan 8.270 nan 0.000 0.444 221 D N 0.079 120.473 120.400 -0.010 0.000 2.117 221 D HA -0.144 4.495 4.640 -0.001 0.000 0.197 221 D C 1.333 177.616 176.300 -0.028 0.000 0.987 221 D CA 1.185 55.169 54.000 -0.026 0.000 0.829 221 D CB -0.311 40.480 40.800 -0.014 0.000 0.961 221 D HN 0.235 nan 8.370 nan 0.000 0.460 222 D N 0.239 120.651 120.400 0.019 0.000 2.117 222 D HA -0.091 4.548 4.640 -0.001 0.000 0.197 222 D C 2.320 178.657 176.300 0.061 0.000 0.987 222 D CA 0.412 54.453 54.000 0.069 0.000 0.829 222 D CB -0.198 40.689 40.800 0.146 0.000 0.961 222 D HN 0.075 nan 8.370 nan 0.000 0.460 223 V N 1.735 121.661 119.914 0.020 0.000 2.237 223 V HA -0.226 3.893 4.120 -0.001 0.000 0.245 223 V C 2.367 178.315 176.094 -0.243 0.000 1.046 223 V CA 1.718 63.929 62.300 -0.149 0.000 1.007 223 V CB -0.508 31.242 31.823 -0.123 0.000 0.638 223 V HN 0.198 nan 8.190 nan 0.000 0.445 224 E N -0.162 119.932 120.200 -0.176 0.000 2.118 224 E HA -0.310 4.039 4.350 -0.001 0.000 0.195 224 E C 2.209 178.653 176.600 -0.259 0.000 0.992 224 E CA 1.502 57.786 56.400 -0.193 0.000 0.804 224 E CB -0.212 29.407 29.700 -0.134 0.000 0.741 224 E HN 0.713 nan 8.360 nan 0.000 0.458 225 E N 0.851 120.896 120.200 -0.258 0.000 2.058 225 E HA -0.227 4.123 4.350 -0.001 0.000 0.194 225 E C 2.096 178.230 176.600 -0.777 0.000 0.997 225 E CA 1.146 57.293 56.400 -0.422 0.000 0.801 225 E CB -0.071 29.469 29.700 -0.267 0.000 0.746 225 E HN 0.223 nan 8.360 nan 0.000 0.450 226 A N 1.174 123.713 122.820 -0.468 0.000 1.930 226 A HA -0.163 4.157 4.320 -0.001 0.000 0.217 226 A C 2.200 179.576 177.584 -0.346 0.000 1.175 226 A CA 1.435 53.265 52.037 -0.345 0.000 0.627 226 A CB -0.483 18.468 19.000 -0.080 0.000 0.815 226 A HN 0.192 nan 8.150 nan 0.000 0.443 227 R N -0.539 119.744 120.500 -0.362 0.000 2.092 227 R HA -0.107 4.233 4.340 -0.001 0.000 0.231 227 R C 2.434 178.600 176.300 -0.223 0.000 1.119 227 R CA 1.228 57.168 56.100 -0.267 0.000 0.970 227 R CB -0.282 29.864 30.300 -0.256 0.000 0.864 227 R HN 0.587 nan 8.270 nan 0.000 0.440 228 R N -0.102 120.219 120.500 -0.299 0.000 2.134 228 R HA -0.248 4.092 4.340 -0.001 0.000 0.248 228 R C 1.811 178.039 176.300 -0.120 0.000 1.143 228 R CA 2.241 58.197 56.100 -0.241 0.000 0.957 228 R CB -0.609 29.508 30.300 -0.306 0.000 0.867 228 R HN 0.409 nan 8.270 nan 0.000 0.441 229 Y N 0.507 120.746 120.300 -0.101 0.000 2.128 229 Y HA -0.259 4.291 4.550 -0.001 0.000 0.284 229 Y C 2.441 178.287 175.900 -0.090 0.000 1.154 229 Y CA 1.038 59.074 58.100 -0.107 0.000 1.149 229 Y CB -0.213 38.179 38.460 -0.113 0.000 0.976 229 Y HN 0.082 nan 8.280 nan 0.000 0.505 230 L N -0.335 120.930 121.223 0.071 0.000 2.072 230 L HA -0.147 4.193 4.340 -0.001 0.000 0.205 230 L C 2.623 179.485 176.870 -0.012 0.000 1.079 230 L CA 0.996 55.845 54.840 0.015 0.000 0.752 230 L CB -0.552 41.501 42.059 -0.011 0.000 0.906 230 L HN 0.136 nan 8.230 nan 0.000 0.436 231 R N 0.893 121.373 120.500 -0.034 0.000 2.094 231 R HA -0.253 4.087 4.340 -0.001 0.000 0.239 231 R C 2.492 178.779 176.300 -0.021 0.000 1.137 231 R CA 2.061 58.138 56.100 -0.038 0.000 0.943 231 R CB -0.275 29.990 30.300 -0.057 0.000 0.850 231 R HN 0.202 nan 8.270 nan 0.000 0.433 232 R N -0.029 120.464 120.500 -0.011 0.000 2.096 232 R HA -0.166 4.174 4.340 -0.001 0.000 0.240 232 R C 2.142 178.438 176.300 -0.007 0.000 1.139 232 R CA 1.858 57.956 56.100 -0.003 0.000 0.952 232 R CB -0.412 29.895 30.300 0.011 0.000 0.854 232 R HN 0.387 nan 8.270 nan 0.000 0.436 233 A N 0.244 123.060 122.820 -0.006 0.000 1.972 233 A HA -0.055 4.264 4.320 -0.001 0.000 0.219 233 A C 2.238 179.815 177.584 -0.011 0.000 1.169 233 A CA 1.571 53.599 52.037 -0.015 0.000 0.635 233 A CB -0.552 18.438 19.000 -0.017 0.000 0.810 233 A HN 0.555 nan 8.150 nan 0.000 0.446 234 A N -0.810 122.004 122.820 -0.010 0.000 2.067 234 A HA 0.114 4.434 4.320 -0.001 0.000 0.217 234 A C 0.707 178.286 177.584 -0.008 0.000 1.156 234 A CA 0.361 52.392 52.037 -0.010 0.000 0.683 234 A CB -0.076 18.915 19.000 -0.014 0.000 0.808 234 A HN 0.320 nan 8.150 nan 0.000 0.455 235 E N 0.975 121.170 120.200 -0.008 0.000 2.257 235 E HA 0.207 4.557 4.350 -0.001 0.000 0.278 235 E C -0.034 176.566 176.600 0.000 0.000 1.049 235 E CA -0.260 56.137 56.400 -0.005 0.000 0.876 235 E CB 0.790 30.486 29.700 -0.007 0.000 1.035 235 E HN 0.370 nan 8.360 nan 0.000 0.419 236 K N 4.667 125.069 120.400 0.003 0.000 2.511 236 K HA -0.020 4.300 4.320 -0.001 0.000 0.277 236 K C -2.197 174.410 176.600 0.012 0.000 1.025 236 K CA -0.554 55.738 56.287 0.009 0.000 1.112 236 K CB 0.011 32.517 32.500 0.009 0.000 0.859 236 K HN 0.136 nan 8.250 nan 0.000 0.485 237 P HA 0.117 nan 4.420 nan 0.000 0.271 237 P C -1.406 175.907 177.300 0.022 0.000 1.218 237 P CA -0.420 62.693 63.100 0.021 0.000 0.780 237 P CB 1.397 33.116 31.700 0.031 0.000 0.901 238 A N 2.965 125.795 122.820 0.018 0.000 2.276 238 A HA 0.479 4.798 4.320 -0.001 0.000 0.300 238 A C -0.428 177.168 177.584 0.021 0.000 1.235 238 A CA -0.420 51.627 52.037 0.017 0.000 0.867 238 A CB -0.458 18.549 19.000 0.010 0.000 1.137 238 A HN 0.595 nan 8.150 nan 0.000 0.527 239 K N 1.328 121.743 120.400 0.025 0.000 5.961 239 K HA -0.095 4.224 4.320 -0.001 0.000 0.797 239 K C -0.763 175.865 176.600 0.046 0.000 1.742 239 K CA 0.296 56.599 56.287 0.026 0.000 1.635 239 K CB -1.626 30.883 32.500 0.014 0.000 2.213 239 K HN 0.659 nan 8.250 nan 0.000 0.300 240 L N 3.663 124.930 121.223 0.074 0.000 2.452 240 L HA 0.158 4.498 4.340 -0.001 0.000 0.267 240 L C 1.887 178.813 176.870 0.093 0.000 1.188 240 L CA -0.564 54.347 54.840 0.118 0.000 0.821 240 L CB 0.240 42.434 42.059 0.226 0.000 1.102 240 L HN 0.507 nan 8.230 nan 0.000 0.470 241 L N 1.100 122.391 121.223 0.112 0.000 2.341 241 L HA -0.153 4.187 4.340 -0.001 0.000 0.214 241 L C 2.173 179.102 176.870 0.098 0.000 1.115 241 L CA 0.606 55.494 54.840 0.081 0.000 0.820 241 L CB -0.469 41.641 42.059 0.084 0.000 0.944 241 L HN 0.713 nan 8.230 nan 0.000 0.452 242 Y N 1.470 121.798 120.300 0.047 0.000 2.097 242 Y HA -0.277 4.272 4.550 -0.001 0.000 0.282 242 Y C 2.238 178.160 175.900 0.037 0.000 1.152 242 Y CA 1.693 59.824 58.100 0.052 0.000 1.136 242 Y CB -0.390 38.106 38.460 0.059 0.000 0.975 242 Y HN 0.129 nan 8.280 nan 0.000 0.498 243 E N 0.491 120.287 120.200 -0.673 0.000 2.005 243 E HA -0.271 4.078 4.350 -0.001 0.000 0.198 243 E C 2.056 178.460 176.600 -0.328 0.000 1.010 243 E CA 1.733 57.722 56.400 -0.684 0.000 0.825 243 E CB -0.373 29.135 29.700 -0.319 0.000 0.769 243 E HN 0.821 nan 8.360 nan 0.000 0.456 244 E N 1.235 121.336 120.200 -0.165 0.000 2.515 244 E HA 0.008 4.357 4.350 -0.001 0.000 0.201 244 E C 0.514 177.069 176.600 -0.076 0.000 1.071 244 E CA 0.187 56.529 56.400 -0.096 0.000 0.880 244 E CB -0.002 29.666 29.700 -0.053 0.000 0.828 244 E HN 0.140 nan 8.360 nan 0.000 0.540 245 A N 0.000 122.773 122.820 -0.079 0.000 2.254 245 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 245 A CA 0.000 52.004 52.037 -0.055 0.000 0.836 245 A CB 0.000 18.990 19.000 -0.016 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486