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 1o18_1_3 DATA FIRST_RESID 1 DATA SEQUENCE DEDETTALVC DNGSGLVKAG FAGDDAPRAV FPSIVGRPRH QGVMVGMGQK DATA SEQUENCE DSYVGDEAQS KRGILTLKYP IEHGIITNWD DMEKIWHHTF YNELRVAPEE DATA SEQUENCE HPTLLTEAPL NPKANREKMT QIMFETFNVP AMYVAIQAVL SLYASGRTTG DATA SEQUENCE IVLDSGDGVT HNVPIYEGYA LPHAIMRLDL AGRDLTDYLM KILTERGYSF DATA SEQUENCE VTTAEREIVR DIKEKLCYVA LDFENEMATA ASSSSLEKSY ELPDGQVITI DATA SEQUENCE GNERFRCPET LFQPSFIGME SAGIHETTYN SIMKCDIDIR KDLYANNVMS DATA SEQUENCE GGTTMYPGIA DRMQKEITAL APSTMKIKII APPERKYSVW IGGSILASLS DATA SEQUENCE TFQQMWITKQ EYDEAGPSIV HR 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.287 176.300 -0.021 0.000 2.045 1 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 1 D CB 0.000 40.793 40.800 -0.012 0.000 0.688 2 E N 1.387 121.567 120.200 -0.035 0.000 2.196 2 E HA -0.235 4.115 4.350 -0.000 0.000 0.222 2 E C 1.032 177.579 176.600 -0.089 0.000 1.072 2 E CA 2.709 59.071 56.400 -0.063 0.000 0.902 2 E CB -0.205 29.462 29.700 -0.056 0.000 0.780 2 E HN 0.668 nan 8.360 nan 0.000 0.467 3 D N -2.150 118.213 120.400 -0.062 0.000 2.520 3 D HA 0.013 4.653 4.640 -0.000 0.000 0.223 3 D C 1.305 177.617 176.300 0.020 0.000 1.186 3 D CA 0.140 54.101 54.000 -0.064 0.000 0.821 3 D CB -0.485 40.228 40.800 -0.144 0.000 1.072 3 D HN 0.202 nan 8.370 nan 0.000 0.518 4 E N 1.360 121.582 120.200 0.037 0.000 2.085 4 E HA -0.228 4.122 4.350 -0.000 0.000 0.194 4 E C 1.354 178.001 176.600 0.079 0.000 0.994 4 E CA 2.195 58.635 56.400 0.067 0.000 0.801 4 E CB 0.035 29.763 29.700 0.047 0.000 0.743 4 E HN 0.403 nan 8.360 nan 0.000 0.453 5 T N -1.973 112.614 114.554 0.056 0.000 2.851 5 T HA -0.034 4.315 4.350 -0.000 0.000 0.262 5 T C 1.971 176.766 174.700 0.158 0.000 1.043 5 T CA 1.445 63.582 62.100 0.063 0.000 1.140 5 T CB -0.627 68.242 68.868 0.002 0.000 0.872 5 T HN 0.019 nan 8.240 nan 0.000 0.446 6 T N 2.222 116.859 114.554 0.139 0.000 3.035 6 T HA 0.385 4.735 4.350 -0.000 0.000 0.268 6 T C 1.034 175.916 174.700 0.304 0.000 1.109 6 T CA 0.507 62.735 62.100 0.213 0.000 1.119 6 T CB -0.461 68.356 68.868 -0.086 0.000 0.900 6 T HN 0.682 nan 8.240 nan 0.000 0.503 7 A N 1.747 124.688 122.820 0.202 0.000 2.409 7 A HA 0.578 4.898 4.320 -0.000 0.000 0.262 7 A C 0.059 177.756 177.584 0.188 0.000 1.113 7 A CA -0.392 51.746 52.037 0.168 0.000 0.790 7 A CB 0.033 19.189 19.000 0.259 0.000 1.046 7 A HN 0.449 nan 8.150 nan 0.000 0.496 8 L N 2.376 123.659 121.223 0.099 0.000 2.344 8 L HA 0.634 4.974 4.340 -0.000 0.000 0.272 8 L C -0.660 176.216 176.870 0.009 0.000 1.035 8 L CA -0.898 53.928 54.840 -0.023 0.000 0.807 8 L CB 1.705 43.709 42.059 -0.092 0.000 1.237 8 L HN 0.389 nan 8.230 nan 0.000 0.442 9 V N 1.279 121.185 119.914 -0.014 0.000 2.482 9 V HA 0.239 4.359 4.120 -0.000 0.000 0.295 9 V C -0.811 175.361 176.094 0.130 0.000 1.026 9 V CA -0.549 61.705 62.300 -0.076 0.000 0.856 9 V CB 1.911 33.410 31.823 -0.540 0.000 1.001 9 V HN 0.895 nan 8.190 nan 0.000 0.424 10 C N 4.423 123.776 119.300 0.088 0.000 2.316 10 C HA 0.652 5.112 4.460 -0.000 0.000 0.324 10 C C -0.523 174.556 174.990 0.148 0.000 1.226 10 C CA -0.460 58.644 59.018 0.142 0.000 1.450 10 C CB 0.260 28.035 27.740 0.059 0.000 2.123 10 C HN 0.951 nan 8.230 nan 0.000 0.454 11 D N 4.808 125.339 120.400 0.217 0.000 2.412 11 D HA 0.269 4.909 4.640 -0.000 0.000 0.224 11 D C -0.292 176.059 176.300 0.084 0.000 1.093 11 D CA 0.098 54.197 54.000 0.165 0.000 0.850 11 D CB 0.540 41.492 40.800 0.254 0.000 1.046 11 D HN 0.627 nan 8.370 nan 0.000 0.507 12 N N 2.898 121.644 118.700 0.077 0.000 2.408 12 N HA 0.430 5.170 4.740 -0.000 0.000 0.257 12 N C 0.177 175.683 175.510 -0.007 0.000 1.064 12 N CA -0.229 52.831 53.050 0.017 0.000 0.952 12 N CB 1.798 40.322 38.487 0.062 0.000 1.093 12 N HN 0.458 nan 8.380 nan 0.000 0.490 13 G N 0.050 108.821 108.800 -0.049 0.000 2.644 13 G HA2 0.265 4.225 3.960 -0.000 0.000 0.307 13 G HA3 0.265 4.225 3.960 -0.000 0.000 0.307 13 G C 0.484 175.362 174.900 -0.037 0.000 1.250 13 G CA -0.420 44.665 45.100 -0.025 0.000 0.996 13 G HN 0.382 nan 8.290 nan 0.000 0.489 14 S N -0.819 114.875 115.700 -0.009 0.000 2.406 14 S HA 0.008 4.478 4.470 -0.000 0.000 0.228 14 S C 2.062 176.698 174.600 0.060 0.000 1.020 14 S CA 1.429 59.628 58.200 -0.002 0.000 0.965 14 S CB 0.057 63.239 63.200 -0.030 0.000 0.798 14 S HN 0.805 nan 8.310 nan 0.000 0.488 15 G N 0.065 108.892 108.800 0.044 0.000 2.828 15 G HA2 0.363 4.323 3.960 -0.000 0.000 0.201 15 G HA3 0.363 4.323 3.960 -0.000 0.000 0.201 15 G C 0.023 174.930 174.900 0.012 0.000 1.102 15 G CA 0.017 45.171 45.100 0.090 0.000 0.815 15 G HN 0.195 nan 8.290 nan 0.000 0.590 16 L N 1.212 122.411 121.223 -0.040 0.000 2.354 16 L HA 0.639 4.979 4.340 -0.000 0.000 0.269 16 L C -0.358 176.388 176.870 -0.207 0.000 1.005 16 L CA -1.167 53.606 54.840 -0.112 0.000 0.819 16 L CB 1.814 43.843 42.059 -0.051 0.000 1.311 16 L HN -0.125 nan 8.230 nan 0.000 0.423 17 V N 2.174 121.827 119.914 -0.436 0.000 2.539 17 V HA 0.503 4.623 4.120 -0.000 0.000 0.292 17 V C -0.178 175.710 176.094 -0.343 0.000 1.045 17 V CA -0.820 61.192 62.300 -0.481 0.000 0.945 17 V CB 1.800 33.049 31.823 -0.958 0.000 0.993 17 V HN 0.599 nan 8.190 nan 0.000 0.464 18 K N 2.948 123.248 120.400 -0.167 0.000 2.323 18 K HA 0.879 5.199 4.320 -0.000 0.000 0.259 18 K C -0.480 176.037 176.600 -0.138 0.000 0.947 18 K CA -0.057 56.096 56.287 -0.224 0.000 0.819 18 K CB 1.974 34.369 32.500 -0.175 0.000 1.109 18 K HN 0.954 nan 8.250 nan 0.000 0.429 19 A N 1.095 123.767 122.820 -0.247 0.000 2.593 19 A HA 0.960 5.280 4.320 -0.000 0.000 0.290 19 A C -0.579 176.944 177.584 -0.101 0.000 1.126 19 A CA -0.204 51.846 52.037 0.022 0.000 0.695 19 A CB 1.686 20.699 19.000 0.022 0.000 1.290 19 A HN 0.784 nan 8.150 nan 0.000 0.414 20 G N -1.322 107.493 108.800 0.026 0.000 2.352 20 G HA2 0.503 4.463 3.960 -0.000 0.000 0.283 20 G HA3 0.503 4.463 3.960 -0.000 0.000 0.283 20 G C -1.664 173.146 174.900 -0.149 0.000 1.308 20 G CA -0.751 44.316 45.100 -0.055 0.000 0.892 20 G HN 0.897 nan 8.290 nan 0.000 0.504 21 F N 1.369 121.519 119.950 0.334 0.000 2.443 21 F HA 0.699 5.226 4.527 -0.000 0.000 0.335 21 F C 1.014 176.930 175.800 0.193 0.000 1.104 21 F CA -0.043 58.081 58.000 0.208 0.000 1.013 21 F CB 2.064 41.143 39.000 0.131 0.000 1.136 21 F HN 0.738 nan 8.300 nan 0.000 0.470 22 A N 1.981 124.925 122.820 0.207 0.000 2.520 22 A HA 0.463 4.783 4.320 -0.000 0.000 0.245 22 A C 1.118 178.786 177.584 0.139 0.000 1.072 22 A CA 0.932 53.002 52.037 0.055 0.000 0.761 22 A CB -0.674 18.356 19.000 0.049 0.000 1.004 22 A HN 1.431 nan 8.150 nan 0.000 0.499 23 G N 2.208 111.065 108.800 0.094 0.000 2.799 23 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.200 23 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.200 23 G C 0.042 175.035 174.900 0.154 0.000 1.206 23 G CA 0.117 45.285 45.100 0.113 0.000 0.827 23 G HN 0.763 nan 8.290 nan 0.000 0.511 24 D N 1.414 121.967 120.400 0.254 0.000 2.364 24 D HA 0.250 4.890 4.640 -0.000 0.000 0.236 24 D C 0.593 177.074 176.300 0.301 0.000 1.221 24 D CA 0.160 54.324 54.000 0.273 0.000 0.891 24 D CB 0.645 41.651 40.800 0.344 0.000 1.190 24 D HN 0.291 nan 8.370 nan 0.000 0.449 25 D N -0.795 119.734 120.400 0.214 0.000 2.333 25 D HA 0.176 4.816 4.640 -0.000 0.000 0.208 25 D C 0.179 176.618 176.300 0.231 0.000 0.984 25 D CA 0.488 54.605 54.000 0.196 0.000 0.873 25 D CB 0.685 41.553 40.800 0.113 0.000 0.935 25 D HN 0.355 nan 8.370 nan 0.000 0.521 26 A N 1.031 123.924 122.820 0.122 0.000 2.606 26 A HA 0.504 4.824 4.320 -0.000 0.000 0.293 26 A C -2.714 174.418 177.584 -0.754 0.000 1.082 26 A CA -1.177 50.748 52.037 -0.186 0.000 0.685 26 A CB 1.555 20.480 19.000 -0.126 0.000 1.284 26 A HN -0.245 nan 8.150 nan 0.000 0.408 27 P HA 0.110 nan 4.420 nan 0.000 0.264 27 P C 0.171 177.045 177.300 -0.709 0.000 1.193 27 P CA 0.104 62.269 63.100 -1.558 0.000 0.763 27 P CB 0.893 31.635 31.700 -1.596 0.000 0.810 28 R N 3.295 123.527 120.500 -0.448 0.000 2.148 28 R HA 0.113 4.452 4.340 -0.000 0.000 0.223 28 R C 0.394 176.604 176.300 -0.149 0.000 1.088 28 R CA 1.087 57.084 56.100 -0.171 0.000 0.985 28 R CB -0.304 30.001 30.300 0.008 0.000 0.880 28 R HN 0.619 nan 8.270 nan 0.000 0.451 29 A N -0.446 122.262 122.820 -0.187 0.000 2.381 29 A HA 0.635 4.955 4.320 -0.000 0.000 0.299 29 A C -1.544 176.039 177.584 -0.001 0.000 1.049 29 A CA -0.686 51.339 52.037 -0.021 0.000 0.715 29 A CB 1.913 20.965 19.000 0.087 0.000 1.222 29 A HN -0.032 nan 8.150 nan 0.000 0.428 30 V N 2.734 122.714 119.914 0.110 0.000 2.623 30 V HA 0.816 4.936 4.120 -0.000 0.000 0.304 30 V C -0.968 175.294 176.094 0.280 0.000 1.054 30 V CA -0.482 61.855 62.300 0.061 0.000 0.882 30 V CB 0.861 32.669 31.823 -0.024 0.000 1.002 30 V HN 1.173 nan 8.190 nan 0.000 0.424 31 F N 3.590 123.522 119.950 -0.029 0.000 2.703 31 F HA 0.826 5.353 4.527 -0.000 0.000 0.308 31 F C -3.136 172.646 175.800 -0.030 0.000 1.126 31 F CA -2.421 55.569 58.000 -0.017 0.000 0.959 31 F CB 1.337 40.340 39.000 0.005 0.000 1.297 31 F HN 0.316 nan 8.300 nan 0.000 0.441 32 P HA 0.021 nan 4.420 nan 0.000 0.269 32 P C -0.257 176.998 177.300 -0.074 0.000 1.209 32 P CA 0.016 63.111 63.100 -0.010 0.000 0.776 32 P CB 1.408 33.097 31.700 -0.018 0.000 0.876 33 S N 2.338 117.930 115.700 -0.180 0.000 3.548 33 S HA 0.262 4.732 4.470 -0.000 0.000 0.195 33 S C 0.331 174.723 174.600 -0.346 0.000 1.432 33 S CA -0.582 57.482 58.200 -0.227 0.000 1.087 33 S CB -1.273 61.825 63.200 -0.170 0.000 1.337 33 S HN 0.185 nan 8.310 nan 0.000 0.505 34 I N 0.357 120.731 120.570 -0.328 0.000 2.957 34 I HA 0.671 4.841 4.170 -0.000 0.000 0.310 34 I C -0.476 175.508 176.117 -0.221 0.000 1.063 34 I CA -1.278 59.779 61.300 -0.406 0.000 1.033 34 I CB 1.439 39.175 38.000 -0.440 0.000 1.230 34 I HN -0.172 nan 8.210 nan 0.000 0.447 35 V N 1.561 121.364 119.914 -0.184 0.000 2.532 35 V HA 0.626 4.746 4.120 -0.000 0.000 0.294 35 V C 0.209 176.260 176.094 -0.072 0.000 1.036 35 V CA -0.439 61.799 62.300 -0.105 0.000 0.876 35 V CB 1.744 33.511 31.823 -0.093 0.000 1.012 35 V HN 1.045 nan 8.190 nan 0.000 0.432 36 G N 3.128 111.918 108.800 -0.017 0.000 2.371 36 G HA2 0.705 4.665 3.960 -0.000 0.000 0.326 36 G HA3 0.705 4.665 3.960 -0.000 0.000 0.326 36 G C -0.827 174.110 174.900 0.062 0.000 1.127 36 G CA -0.679 44.429 45.100 0.014 0.000 0.885 36 G HN 0.498 nan 8.290 nan 0.000 0.477 37 R N 2.275 122.797 120.500 0.037 0.000 2.435 37 R HA 0.437 4.777 4.340 -0.000 0.000 0.308 37 R C -2.454 173.868 176.300 0.036 0.000 0.975 37 R CA -2.336 53.785 56.100 0.035 0.000 0.867 37 R CB 1.890 32.191 30.300 0.001 0.000 1.171 37 R HN 0.344 nan 8.270 nan 0.000 0.470 38 P HA -0.017 nan 4.420 nan 0.000 0.262 38 P C -0.238 177.048 177.300 -0.022 0.000 1.199 38 P CA 0.122 63.253 63.100 0.051 0.000 0.763 38 P CB 0.776 32.538 31.700 0.105 0.000 0.790 39 R N 2.026 122.482 120.500 -0.073 0.000 2.241 39 R HA -0.069 4.271 4.340 -0.000 0.000 0.224 39 R C 0.240 176.230 176.300 -0.517 0.000 1.101 39 R CA 1.051 56.991 56.100 -0.266 0.000 0.995 39 R CB -0.368 29.740 30.300 -0.321 0.000 0.870 39 R HN 0.713 nan 8.270 nan 0.000 0.463 40 H N -1.137 117.943 119.070 0.017 0.000 2.928 40 H HA 0.237 4.793 4.556 -0.000 0.000 0.371 40 H C -0.647 174.692 175.328 0.019 0.000 1.186 40 H CA -0.889 55.168 56.048 0.015 0.000 1.134 40 H CB 1.190 30.959 29.762 0.010 0.000 1.824 40 H HN -0.242 nan 8.280 nan 0.000 0.554 41 Q N 1.115 121.001 119.800 0.143 0.000 2.261 41 Q HA 0.586 4.926 4.340 -0.000 0.000 0.252 41 Q C 0.274 176.321 176.000 0.078 0.000 0.915 41 Q CA -0.095 55.759 55.803 0.086 0.000 0.915 41 Q CB 1.700 30.472 28.738 0.057 0.000 1.204 41 Q HN 0.975 nan 8.270 nan 0.000 0.421 42 G N -0.264 108.574 108.800 0.064 0.000 2.324 42 G HA2 0.402 4.361 3.960 -0.000 0.000 0.293 42 G HA3 0.402 4.361 3.960 -0.000 0.000 0.293 42 G C -1.408 173.526 174.900 0.055 0.000 1.297 42 G CA -0.123 45.008 45.100 0.051 0.000 0.853 42 G HN 0.652 nan 8.290 nan 0.000 0.535 43 V N -2.791 117.151 119.914 0.047 0.000 3.130 43 V HA 0.901 5.021 4.120 -0.000 0.000 0.310 43 V C 0.015 176.139 176.094 0.049 0.000 1.158 43 V CA -1.354 60.977 62.300 0.053 0.000 1.029 43 V CB 2.005 33.851 31.823 0.038 0.000 1.057 43 V HN 0.911 nan 8.190 nan 0.000 0.436 44 M N 1.478 121.115 119.600 0.061 0.000 2.291 44 M HA 0.459 4.938 4.480 -0.000 0.000 0.324 44 M C -0.038 176.284 176.300 0.035 0.000 1.148 44 M CA -0.653 54.675 55.300 0.047 0.000 1.104 44 M CB 1.332 33.968 32.600 0.060 0.000 1.483 44 M HN 0.581 nan 8.290 nan 0.000 0.467 45 V N 2.512 122.441 119.914 0.025 0.000 2.434 45 V HA 0.257 4.377 4.120 -0.000 0.000 0.281 45 V C 1.295 177.402 176.094 0.021 0.000 1.005 45 V CA 1.686 63.998 62.300 0.020 0.000 1.089 45 V CB -0.350 31.482 31.823 0.014 0.000 0.978 45 V HN 1.180 nan 8.190 nan 0.000 0.474 46 G N 4.470 113.282 108.800 0.020 0.000 2.234 46 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.235 46 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.235 46 G C -0.119 174.794 174.900 0.020 0.000 0.997 46 G CA 0.206 45.317 45.100 0.018 0.000 0.623 46 G HN 0.531 nan 8.290 nan 0.000 0.514 47 M N 1.003 120.620 119.600 0.027 0.000 2.494 47 M HA 0.682 5.161 4.480 -0.000 0.000 0.300 47 M C 1.100 177.412 176.300 0.021 0.000 1.189 47 M CA 0.496 55.812 55.300 0.028 0.000 0.982 47 M CB 1.424 34.051 32.600 0.045 0.000 1.534 47 M HN 0.382 nan 8.290 nan 0.000 0.488 48 G N -0.097 108.709 108.800 0.011 0.000 2.522 48 G HA2 0.319 4.279 3.960 -0.000 0.000 0.304 48 G HA3 0.319 4.279 3.960 -0.000 0.000 0.304 48 G C -0.814 174.089 174.900 0.003 0.000 1.210 48 G CA -0.609 44.494 45.100 0.004 0.000 0.960 48 G HN 0.546 nan 8.290 nan 0.000 0.497 49 Q N 0.209 120.010 119.800 0.001 0.000 2.286 49 Q HA 0.072 4.412 4.340 -0.000 0.000 0.290 49 Q C -0.226 175.752 176.000 -0.037 0.000 1.049 49 Q CA 0.814 56.616 55.803 -0.001 0.000 0.923 49 Q CB 0.867 29.605 28.738 0.000 0.000 1.183 49 Q HN 0.269 nan 8.270 nan 0.000 0.383 50 K N 2.701 123.068 120.400 -0.054 0.000 2.345 50 K HA 0.089 4.409 4.320 -0.000 0.000 0.255 50 K C 0.434 176.959 176.600 -0.125 0.000 0.934 50 K CA -0.320 55.866 56.287 -0.167 0.000 0.801 50 K CB 1.310 33.586 32.500 -0.372 0.000 1.137 50 K HN 0.614 nan 8.250 nan 0.000 0.424 51 D N 0.408 120.725 120.400 -0.139 0.000 2.289 51 D HA -0.045 4.595 4.640 -0.000 0.000 0.207 51 D C 0.272 176.521 176.300 -0.087 0.000 0.966 51 D CA 0.347 54.296 54.000 -0.085 0.000 0.868 51 D CB 0.638 41.394 40.800 -0.075 0.000 0.943 51 D HN 0.185 nan 8.370 nan 0.000 0.514 52 S N -1.772 113.818 115.700 -0.184 0.000 2.565 52 S HA 0.534 5.004 4.470 -0.000 0.000 0.269 52 S C -2.244 172.197 174.600 -0.264 0.000 1.153 52 S CA -0.729 57.394 58.200 -0.129 0.000 0.835 52 S CB 1.074 64.212 63.200 -0.103 0.000 1.122 52 S HN 0.111 nan 8.310 nan 0.000 0.462 53 Y N 0.493 120.751 120.300 -0.071 0.000 2.524 53 Y HA 0.724 5.274 4.550 -0.000 0.000 0.347 53 Y C -0.549 175.266 175.900 -0.143 0.000 1.005 53 Y CA -0.553 57.492 58.100 -0.092 0.000 1.025 53 Y CB 2.162 40.578 38.460 -0.074 0.000 1.275 53 Y HN 0.506 nan 8.280 nan 0.000 0.460 54 V N 1.876 121.755 119.914 -0.058 0.000 2.841 54 V HA 0.797 4.917 4.120 -0.000 0.000 0.310 54 V C 0.317 176.245 176.094 -0.277 0.000 1.090 54 V CA -0.253 61.914 62.300 -0.221 0.000 0.930 54 V CB 1.319 32.914 31.823 -0.379 0.000 1.014 54 V HN 1.105 nan 8.190 nan 0.000 0.425 55 G N 3.938 112.672 108.800 -0.110 0.000 2.531 55 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.274 55 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.274 55 G C 0.366 175.261 174.900 -0.008 0.000 1.159 55 G CA 0.948 46.075 45.100 0.045 0.000 0.969 55 G HN 0.754 nan 8.290 nan 0.000 0.554 56 D N 0.581 120.981 120.400 -0.000 0.000 2.149 56 D HA 0.110 4.750 4.640 -0.000 0.000 0.201 56 D C 2.195 178.475 176.300 -0.033 0.000 0.972 56 D CA 1.315 55.312 54.000 -0.005 0.000 0.835 56 D CB -0.028 40.776 40.800 0.008 0.000 0.966 56 D HN 0.523 nan 8.370 nan 0.000 0.476 57 E N 0.158 120.343 120.200 -0.025 0.000 2.204 57 E HA -0.138 4.212 4.350 -0.000 0.000 0.195 57 E C 1.981 178.492 176.600 -0.148 0.000 0.990 57 E CA 0.642 57.018 56.400 -0.040 0.000 0.821 57 E CB 0.011 29.782 29.700 0.119 0.000 0.750 57 E HN 0.287 nan 8.360 nan 0.000 0.477 58 A N 0.601 123.370 122.820 -0.085 0.000 1.970 58 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 58 A C 2.046 179.558 177.584 -0.120 0.000 1.170 58 A CA 1.047 53.017 52.037 -0.112 0.000 0.645 58 A CB -0.159 18.800 19.000 -0.068 0.000 0.816 58 A HN 0.071 nan 8.150 nan 0.000 0.447 59 Q N 0.786 120.532 119.800 -0.090 0.000 2.049 59 Q HA -0.116 4.224 4.340 -0.000 0.000 0.198 59 Q C 2.336 178.294 176.000 -0.070 0.000 0.971 59 Q CA 2.426 58.189 55.803 -0.067 0.000 0.833 59 Q CB -0.481 28.234 28.738 -0.039 0.000 0.896 59 Q HN 0.706 nan 8.270 nan 0.000 0.434 60 S N -0.343 115.310 115.700 -0.078 0.000 2.399 60 S HA -0.123 4.347 4.470 -0.000 0.000 0.231 60 S C 1.260 175.797 174.600 -0.105 0.000 1.022 60 S CA 1.156 59.310 58.200 -0.076 0.000 0.983 60 S CB -0.203 62.956 63.200 -0.068 0.000 0.803 60 S HN 0.319 nan 8.310 nan 0.000 0.480 61 K N 1.253 121.550 120.400 -0.172 0.000 2.570 61 K HA 0.232 4.552 4.320 -0.000 0.000 0.210 61 K C 1.686 178.194 176.600 -0.154 0.000 1.048 61 K CA -0.247 55.918 56.287 -0.204 0.000 1.167 61 K CB 0.226 32.487 32.500 -0.398 0.000 0.892 61 K HN 0.538 nan 8.250 nan 0.000 0.480 62 R N -0.335 120.105 120.500 -0.099 0.000 2.152 62 R HA -0.069 4.271 4.340 -0.000 0.000 0.232 62 R C 1.800 178.077 176.300 -0.038 0.000 1.117 62 R CA 1.493 57.553 56.100 -0.067 0.000 0.981 62 R CB -0.611 29.665 30.300 -0.041 0.000 0.870 62 R HN 0.132 nan 8.270 nan 0.000 0.451 63 G N 2.453 111.234 108.800 -0.032 0.000 2.448 63 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.219 63 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.219 63 G C 1.472 176.378 174.900 0.011 0.000 1.127 63 G CA 0.925 46.021 45.100 -0.007 0.000 0.766 63 G HN 0.563 nan 8.290 nan 0.000 0.552 64 I N -2.185 118.384 120.570 -0.001 0.000 3.976 64 I HA 0.491 4.661 4.170 -0.000 0.000 0.337 64 I C -0.151 175.984 176.117 0.029 0.000 1.359 64 I CA -0.388 60.942 61.300 0.050 0.000 1.098 64 I CB 0.181 38.212 38.000 0.052 0.000 1.027 64 I HN -0.144 nan 8.210 nan 0.000 0.394 65 L N 0.590 121.809 121.223 -0.008 0.000 2.309 65 L HA 0.642 4.982 4.340 -0.000 0.000 0.261 65 L C -0.282 176.579 176.870 -0.015 0.000 1.021 65 L CA -0.849 53.985 54.840 -0.010 0.000 0.823 65 L CB 2.034 44.081 42.059 -0.020 0.000 1.366 65 L HN 0.034 nan 8.230 nan 0.000 0.423 66 T N -0.159 114.387 114.554 -0.015 0.000 2.756 66 T HA 0.560 4.909 4.350 -0.000 0.000 0.290 66 T C -0.227 174.464 174.700 -0.014 0.000 0.985 66 T CA -0.633 61.459 62.100 -0.013 0.000 0.955 66 T CB 0.683 69.541 68.868 -0.018 0.000 0.930 66 T HN 0.284 nan 8.240 nan 0.000 0.451 67 L N 3.237 124.452 121.223 -0.012 0.000 2.349 67 L HA 0.481 4.821 4.340 -0.000 0.000 0.275 67 L C 0.438 177.300 176.870 -0.013 0.000 1.115 67 L CA -0.326 54.493 54.840 -0.035 0.000 0.820 67 L CB 0.849 42.889 42.059 -0.032 0.000 1.135 67 L HN 0.655 nan 8.230 nan 0.000 0.445 68 K N 2.964 123.324 120.400 -0.067 0.000 2.501 68 K HA 0.381 4.701 4.320 -0.000 0.000 0.252 68 K C -1.610 174.936 176.600 -0.089 0.000 0.934 68 K CA -0.652 55.627 56.287 -0.013 0.000 0.797 68 K CB 2.253 34.740 32.500 -0.022 0.000 1.270 68 K HN 0.218 nan 8.250 nan 0.000 0.431 69 Y N 2.228 122.473 120.300 -0.091 0.000 2.518 69 Y HA 0.173 4.723 4.550 -0.000 0.000 0.344 69 Y C -1.666 174.145 175.900 -0.147 0.000 0.982 69 Y CA -1.909 56.121 58.100 -0.117 0.000 1.234 69 Y CB 0.924 39.313 38.460 -0.118 0.000 1.114 69 Y HN 0.540 nan 8.280 nan 0.000 0.515 70 P HA -0.107 nan 4.420 nan 0.000 0.221 70 P C -0.230 176.949 177.300 -0.202 0.000 1.145 70 P CA 1.430 64.424 63.100 -0.176 0.000 0.795 70 P CB 0.414 31.957 31.700 -0.261 0.000 0.775 71 I N 0.204 120.693 120.570 -0.135 0.000 2.405 71 I HA 0.165 4.335 4.170 -0.000 0.000 0.280 71 I C 0.255 176.307 176.117 -0.108 0.000 1.027 71 I CA -0.569 60.649 61.300 -0.138 0.000 1.161 71 I CB 1.246 39.169 38.000 -0.128 0.000 1.300 71 I HN -0.213 nan 8.210 nan 0.000 0.463 72 E N 6.022 126.148 120.200 -0.123 0.000 2.081 72 E HA 0.184 4.534 4.350 -0.000 0.000 0.281 72 E C -0.397 176.136 176.600 -0.111 0.000 0.986 72 E CA -0.400 55.888 56.400 -0.187 0.000 0.796 72 E CB 0.531 30.145 29.700 -0.144 0.000 1.085 72 E HN 0.466 nan 8.360 nan 0.000 0.398 73 H N 2.234 121.274 119.070 -0.050 0.000 2.839 73 H HA -0.219 4.336 4.556 -0.000 0.000 0.298 73 H C 1.080 176.410 175.328 0.003 0.000 1.224 73 H CA 1.101 57.128 56.048 -0.036 0.000 1.144 73 H CB -1.418 28.318 29.762 -0.042 0.000 1.372 73 H HN 1.000 nan 8.280 nan 0.000 0.408 74 G N -1.160 107.683 108.800 0.072 0.000 2.253 74 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.251 74 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.251 74 G C 0.275 175.200 174.900 0.042 0.000 0.998 74 G CA 0.275 45.418 45.100 0.072 0.000 0.621 74 G HN 0.392 nan 8.290 nan 0.000 0.524 75 I N 1.630 122.219 120.570 0.032 0.000 2.385 75 I HA 0.440 4.610 4.170 -0.000 0.000 0.294 75 I C 0.981 177.040 176.117 -0.097 0.000 0.988 75 I CA -1.598 59.705 61.300 0.005 0.000 1.265 75 I CB 1.257 39.284 38.000 0.046 0.000 1.388 75 I HN 0.048 nan 8.210 nan 0.000 0.480 76 I N 5.637 126.085 120.570 -0.203 0.000 2.436 76 I HA 0.024 4.194 4.170 -0.000 0.000 0.289 76 I C 1.314 177.141 176.117 -0.482 0.000 1.083 76 I CA 0.407 61.413 61.300 -0.490 0.000 1.372 76 I CB 0.527 37.944 38.000 -0.971 0.000 1.408 76 I HN 0.621 nan 8.210 nan 0.000 0.516 77 T N 3.559 117.894 114.554 -0.366 0.000 3.039 77 T HA 0.039 4.389 4.350 -0.000 0.000 0.250 77 T C 0.602 175.148 174.700 -0.256 0.000 1.052 77 T CA 0.506 62.473 62.100 -0.223 0.000 1.125 77 T CB -0.065 68.728 68.868 -0.125 0.000 0.908 77 T HN 0.453 nan 8.240 nan 0.000 0.473 78 N N -0.162 118.336 118.700 -0.338 0.000 2.483 78 N HA 0.229 4.969 4.740 -0.000 0.000 0.267 78 N C -0.596 174.734 175.510 -0.301 0.000 0.998 78 N CA -0.697 52.220 53.050 -0.220 0.000 0.918 78 N CB 0.741 39.161 38.487 -0.112 0.000 1.215 78 N HN 0.123 nan 8.380 nan 0.000 0.500 79 W N 1.352 122.646 121.300 -0.010 0.000 2.584 79 W HA 0.034 4.694 4.660 -0.000 0.000 0.264 79 W C 1.976 178.500 176.519 0.008 0.000 1.264 79 W CA 0.110 57.457 57.345 0.004 0.000 1.306 79 W CB 0.231 29.724 29.460 0.054 0.000 1.110 79 W HN 0.621 nan 8.180 nan 0.000 0.606 80 D N 0.620 121.114 120.400 0.157 0.000 2.091 80 D HA -0.181 4.459 4.640 -0.000 0.000 0.199 80 D C 1.076 177.399 176.300 0.038 0.000 0.980 80 D CA 1.531 55.592 54.000 0.101 0.000 0.831 80 D CB -0.208 40.636 40.800 0.073 0.000 0.987 80 D HN -0.006 nan 8.370 nan 0.000 0.460 81 D N -0.012 120.375 120.400 -0.023 0.000 2.264 81 D HA -0.105 4.535 4.640 -0.000 0.000 0.208 81 D C 1.895 178.103 176.300 -0.153 0.000 0.966 81 D CA 0.484 54.438 54.000 -0.077 0.000 0.864 81 D CB -0.178 40.562 40.800 -0.100 0.000 0.933 81 D HN 0.274 nan 8.370 nan 0.000 0.499 82 M N 0.472 119.931 119.600 -0.234 0.000 2.160 82 M HA -0.047 4.433 4.480 -0.000 0.000 0.264 82 M C 1.878 177.929 176.300 -0.417 0.000 1.073 82 M CA 1.321 56.320 55.300 -0.502 0.000 1.142 82 M CB -0.147 32.028 32.600 -0.708 0.000 1.358 82 M HN -0.101 nan 8.290 nan 0.000 0.422 83 E N -0.234 119.968 120.200 0.004 0.000 2.160 83 E HA -0.258 4.092 4.350 -0.000 0.000 0.195 83 E C 1.852 178.692 176.600 0.399 0.000 0.991 83 E CA 1.352 58.010 56.400 0.430 0.000 0.810 83 E CB -0.013 29.923 29.700 0.392 0.000 0.742 83 E HN 0.504 nan 8.360 nan 0.000 0.466 84 K N 0.199 120.698 120.400 0.165 0.000 2.002 84 K HA -0.120 4.200 4.320 -0.000 0.000 0.209 84 K C 2.209 178.903 176.600 0.157 0.000 1.048 84 K CA 1.609 57.981 56.287 0.142 0.000 0.930 84 K CB -0.125 32.389 32.500 0.024 0.000 0.714 84 K HN 0.235 nan 8.250 nan 0.000 0.438 85 I N -0.305 120.263 120.570 -0.004 0.000 2.286 85 I HA -0.286 3.884 4.170 -0.000 0.000 0.248 85 I C 2.081 178.249 176.117 0.085 0.000 1.115 85 I CA 0.949 62.254 61.300 0.009 0.000 1.392 85 I CB -0.321 37.563 38.000 -0.193 0.000 1.065 85 I HN 0.345 nan 8.210 nan 0.000 0.418 86 W N 0.846 122.156 121.300 0.017 0.000 2.355 86 W HA -0.204 4.456 4.660 -0.000 0.000 0.309 86 W C 2.680 178.953 176.519 -0.410 0.000 1.206 86 W CA 1.625 58.763 57.345 -0.345 0.000 1.284 86 W CB -1.382 27.865 29.460 -0.355 0.000 1.145 86 W HN 0.320 nan 8.180 nan 0.000 0.502 87 H N -1.399 117.874 119.070 0.338 0.000 2.319 87 H HA -0.266 4.290 4.556 -0.000 0.000 0.297 87 H C 2.305 177.855 175.328 0.371 0.000 1.097 87 H CA 2.699 59.062 56.048 0.526 0.000 1.285 87 H CB -0.446 29.671 29.762 0.592 0.000 1.368 87 H HN 0.061 nan 8.280 nan 0.000 0.495 88 H N -0.636 118.659 119.070 0.375 0.000 2.352 88 H HA -0.119 4.437 4.556 -0.000 0.000 0.299 88 H C 2.049 177.422 175.328 0.074 0.000 1.097 88 H CA 2.343 58.519 56.048 0.213 0.000 1.311 88 H CB -0.293 29.545 29.762 0.128 0.000 1.377 88 H HN 0.415 nan 8.280 nan 0.000 0.504 89 T N 0.084 114.654 114.554 0.028 0.000 2.737 89 T HA -0.124 4.226 4.350 -0.000 0.000 0.265 89 T C 1.657 176.247 174.700 -0.183 0.000 1.038 89 T CA 1.483 63.546 62.100 -0.061 0.000 1.144 89 T CB -0.464 68.351 68.868 -0.089 0.000 0.866 89 T HN 0.172 nan 8.240 nan 0.000 0.434 90 F N 0.467 120.304 119.950 -0.188 0.000 2.060 90 F HA 0.086 4.613 4.527 -0.000 0.000 0.295 90 F C 2.245 177.839 175.800 -0.344 0.000 1.120 90 F CA 0.395 58.158 58.000 -0.395 0.000 1.205 90 F CB -1.269 37.299 39.000 -0.720 0.000 0.986 90 F HN 0.135 nan 8.300 nan 0.000 0.470 91 Y N -0.102 120.225 120.300 0.045 0.000 2.337 91 Y HA -0.049 4.501 4.550 -0.000 0.000 0.293 91 Y C 1.828 177.695 175.900 -0.056 0.000 1.123 91 Y CA 1.259 59.350 58.100 -0.015 0.000 1.201 91 Y CB -0.868 37.560 38.460 -0.053 0.000 1.011 91 Y HN 0.144 nan 8.280 nan 0.000 0.545 92 N N -1.273 117.418 118.700 -0.015 0.000 2.571 92 N HA -0.050 4.690 4.740 -0.000 0.000 0.195 92 N C 1.515 176.891 175.510 -0.222 0.000 1.040 92 N CA 0.406 53.365 53.050 -0.151 0.000 0.890 92 N CB 0.080 38.370 38.487 -0.329 0.000 1.233 92 N HN 0.012 nan 8.380 nan 0.000 0.435 93 E N 1.258 121.243 120.200 -0.357 0.000 2.015 93 E HA -0.012 4.338 4.350 -0.000 0.000 0.191 93 E C 1.799 178.340 176.600 -0.099 0.000 0.991 93 E CA 0.930 57.173 56.400 -0.262 0.000 0.802 93 E CB -0.082 29.433 29.700 -0.309 0.000 0.759 93 E HN 0.365 nan 8.360 nan 0.000 0.447 94 L N -0.280 120.904 121.223 -0.064 0.000 2.529 94 L HA 0.190 4.530 4.340 -0.000 0.000 0.223 94 L C 0.558 177.473 176.870 0.074 0.000 1.113 94 L CA -0.000 54.848 54.840 0.014 0.000 0.861 94 L CB -0.012 41.988 42.059 -0.099 0.000 1.012 94 L HN 0.060 nan 8.230 nan 0.000 0.461 95 R N -0.081 120.437 120.500 0.030 0.000 3.758 95 R HA -0.152 4.188 4.340 -0.000 0.000 0.299 95 R C -0.028 176.313 176.300 0.068 0.000 1.182 95 R CA 0.681 56.818 56.100 0.061 0.000 0.809 95 R CB -2.301 28.034 30.300 0.058 0.000 1.249 95 R HN 0.358 nan 8.270 nan 0.000 0.497 96 V N -2.981 116.939 119.914 0.011 0.000 2.973 96 V HA 0.842 4.962 4.120 -0.000 0.000 0.314 96 V C 0.655 176.693 176.094 -0.092 0.000 1.066 96 V CA -0.507 61.774 62.300 -0.032 0.000 1.021 96 V CB 1.885 33.578 31.823 -0.217 0.000 1.076 96 V HN 0.179 nan 8.190 nan 0.000 0.462 97 A N 3.297 126.113 122.820 -0.007 0.000 2.289 97 A HA 0.689 5.009 4.320 -0.000 0.000 0.298 97 A C -1.082 176.412 177.584 -0.150 0.000 1.208 97 A CA -1.575 50.438 52.037 -0.040 0.000 0.845 97 A CB 0.601 19.648 19.000 0.077 0.000 1.125 97 A HN 0.817 nan 8.150 nan 0.000 0.517 98 P HA -0.160 nan 4.420 nan 0.000 0.221 98 P C 0.692 177.839 177.300 -0.256 0.000 1.150 98 P CA 1.041 63.786 63.100 -0.592 0.000 0.800 98 P CB 0.201 31.166 31.700 -1.225 0.000 0.787 99 E N 1.067 121.196 120.200 -0.117 0.000 2.515 99 E HA -0.142 4.208 4.350 -0.000 0.000 0.201 99 E C 1.071 177.636 176.600 -0.057 0.000 1.071 99 E CA 0.716 57.085 56.400 -0.051 0.000 0.880 99 E CB -0.570 29.133 29.700 0.005 0.000 0.828 99 E HN 0.508 nan 8.360 nan 0.000 0.540 100 E N 0.719 120.874 120.200 -0.075 0.000 2.812 100 E HA 0.063 4.413 4.350 -0.000 0.000 0.211 100 E C -0.534 175.853 176.600 -0.354 0.000 0.986 100 E CA -0.389 55.906 56.400 -0.175 0.000 1.119 100 E CB -0.123 29.468 29.700 -0.183 0.000 1.046 100 E HN 0.199 nan 8.360 nan 0.000 0.474 101 H N 1.501 120.468 119.070 -0.172 0.000 2.609 101 H HA 0.407 4.963 4.556 -0.000 0.000 0.344 101 H C -2.580 172.599 175.328 -0.249 0.000 1.040 101 H CA -1.717 54.224 56.048 -0.178 0.000 1.216 101 H CB 2.311 31.980 29.762 -0.155 0.000 1.529 101 H HN 0.034 nan 8.280 nan 0.000 0.519 102 P HA 0.071 nan 4.420 nan 0.000 0.271 102 P C -0.482 176.669 177.300 -0.250 0.000 1.216 102 P CA -0.100 62.705 63.100 -0.491 0.000 0.776 102 P CB 0.742 31.779 31.700 -1.106 0.000 0.881 103 T N 3.559 118.054 114.554 -0.099 0.000 2.833 103 T HA 0.414 4.764 4.350 -0.000 0.000 0.297 103 T C -0.385 174.492 174.700 0.295 0.000 1.015 103 T CA -0.436 61.699 62.100 0.058 0.000 0.963 103 T CB 0.218 69.040 68.868 -0.077 0.000 0.955 103 T HN 0.238 nan 8.240 nan 0.000 0.449 104 L N 5.463 126.881 121.223 0.325 0.000 2.264 104 L HA 0.628 4.968 4.340 -0.000 0.000 0.289 104 L C -1.041 175.888 176.870 0.098 0.000 1.044 104 L CA -0.538 54.458 54.840 0.261 0.000 0.807 104 L CB 0.318 42.432 42.059 0.091 0.000 1.192 104 L HN 0.562 nan 8.230 nan 0.000 0.425 105 L N 3.541 124.813 121.223 0.082 0.000 2.331 105 L HA 0.688 5.028 4.340 -0.000 0.000 0.268 105 L C 0.120 177.015 176.870 0.040 0.000 1.015 105 L CA -0.713 54.151 54.840 0.039 0.000 0.807 105 L CB 2.184 44.244 42.059 0.003 0.000 1.293 105 L HN 0.629 nan 8.230 nan 0.000 0.451 106 T N -2.148 112.442 114.554 0.059 0.000 2.908 106 T HA 0.647 4.997 4.350 -0.000 0.000 0.290 106 T C -0.724 174.012 174.700 0.060 0.000 1.034 106 T CA -0.812 61.313 62.100 0.041 0.000 1.010 106 T CB 2.192 71.084 68.868 0.040 0.000 1.068 106 T HN 0.742 nan 8.240 nan 0.000 0.481 107 E N 1.078 121.298 120.200 0.033 0.000 2.393 107 E HA 0.733 5.083 4.350 -0.000 0.000 0.265 107 E C -0.610 175.995 176.600 0.008 0.000 0.941 107 E CA -1.642 54.785 56.400 0.045 0.000 0.801 107 E CB 1.675 31.408 29.700 0.055 0.000 1.313 107 E HN 0.849 nan 8.360 nan 0.000 0.435 108 A N 0.996 123.821 122.820 0.009 0.000 2.287 108 A HA 0.383 4.703 4.320 -0.000 0.000 0.273 108 A C -1.756 175.767 177.584 -0.103 0.000 1.091 108 A CA -1.358 50.653 52.037 -0.043 0.000 0.817 108 A CB -0.147 18.864 19.000 0.019 0.000 1.069 108 A HN 0.630 nan 8.150 nan 0.000 0.492 109 P HA -0.169 nan 4.420 nan 0.000 0.218 109 P C 0.222 177.451 177.300 -0.119 0.000 1.165 109 P CA 1.618 64.554 63.100 -0.272 0.000 0.922 109 P CB 0.031 31.354 31.700 -0.628 0.000 0.794 110 L N -2.404 118.794 121.223 -0.042 0.000 3.100 110 L HA 0.274 4.614 4.340 -0.000 0.000 0.259 110 L C 0.256 177.151 176.870 0.042 0.000 1.316 110 L CA -0.697 54.148 54.840 0.007 0.000 0.992 110 L CB -0.406 41.669 42.059 0.027 0.000 1.390 110 L HN -0.142 nan 8.230 nan 0.000 0.550 111 N N 2.293 121.018 118.700 0.042 0.000 2.440 111 N HA 0.085 4.825 4.740 -0.000 0.000 0.265 111 N C -2.308 173.258 175.510 0.093 0.000 1.239 111 N CA -1.023 52.072 53.050 0.076 0.000 0.909 111 N CB 0.593 39.128 38.487 0.080 0.000 1.066 111 N HN 0.001 nan 8.380 nan 0.000 0.474 112 P HA -0.010 nan 4.420 nan 0.000 0.261 112 P C 0.419 177.760 177.300 0.069 0.000 1.183 112 P CA 0.101 63.252 63.100 0.085 0.000 0.761 112 P CB 0.466 32.221 31.700 0.090 0.000 0.785 113 K N 2.955 123.371 120.400 0.026 0.000 2.144 113 K HA -0.278 4.042 4.320 -0.000 0.000 0.209 113 K C 1.803 178.247 176.600 -0.261 0.000 1.047 113 K CA 2.072 58.265 56.287 -0.157 0.000 0.927 113 K CB -0.570 31.740 32.500 -0.316 0.000 0.716 113 K HN 0.496 nan 8.250 nan 0.000 0.454 114 A N 1.555 124.303 122.820 -0.120 0.000 1.969 114 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 114 A C 1.720 179.281 177.584 -0.039 0.000 1.169 114 A CA 1.591 53.576 52.037 -0.087 0.000 0.635 114 A CB -0.358 18.619 19.000 -0.039 0.000 0.810 114 A HN 0.257 nan 8.150 nan 0.000 0.445 115 N N -0.454 118.293 118.700 0.078 0.000 2.171 115 N HA -0.090 4.650 4.740 -0.000 0.000 0.184 115 N C 1.803 177.431 175.510 0.197 0.000 1.021 115 N CA 1.326 54.516 53.050 0.233 0.000 0.854 115 N CB -0.399 38.331 38.487 0.404 0.000 0.994 115 N HN 0.556 nan 8.380 nan 0.000 0.426 116 R N 1.218 121.808 120.500 0.151 0.000 2.081 116 R HA -0.055 4.285 4.340 -0.000 0.000 0.235 116 R C 1.454 177.819 176.300 0.108 0.000 1.131 116 R CA 1.307 57.499 56.100 0.154 0.000 0.960 116 R CB 0.011 30.430 30.300 0.199 0.000 0.856 116 R HN 0.363 nan 8.270 nan 0.000 0.436 117 E N -0.038 120.190 120.200 0.046 0.000 2.110 117 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 117 E C 1.878 178.469 176.600 -0.015 0.000 0.988 117 E CA 1.059 57.480 56.400 0.034 0.000 0.804 117 E CB 0.039 29.727 29.700 -0.020 0.000 0.745 117 E HN 0.077 nan 8.360 nan 0.000 0.458 118 K N 1.599 121.925 120.400 -0.124 0.000 2.031 118 K HA -0.096 4.224 4.320 -0.000 0.000 0.205 118 K C 2.172 178.675 176.600 -0.162 0.000 1.049 118 K CA 1.373 57.473 56.287 -0.312 0.000 0.939 118 K CB -0.197 31.779 32.500 -0.875 0.000 0.717 118 K HN 0.165 nan 8.250 nan 0.000 0.438 119 M N -1.289 118.352 119.600 0.068 0.000 2.460 119 M HA -0.038 4.442 4.480 -0.000 0.000 0.263 119 M C 1.020 177.336 176.300 0.026 0.000 1.071 119 M CA 1.663 57.123 55.300 0.268 0.000 1.096 119 M CB -0.474 32.408 32.600 0.470 0.000 1.408 119 M HN -0.111 nan 8.290 nan 0.000 0.463 120 T N 0.668 115.213 114.554 -0.015 0.000 2.894 120 T HA -0.097 4.253 4.350 -0.000 0.000 0.258 120 T C 1.933 176.548 174.700 -0.141 0.000 1.043 120 T CA 1.297 63.330 62.100 -0.113 0.000 1.141 120 T CB -0.216 68.649 68.868 -0.005 0.000 0.873 120 T HN 0.452 nan 8.240 nan 0.000 0.449 121 Q N 0.976 120.758 119.800 -0.029 0.000 2.077 121 Q HA -0.120 4.220 4.340 -0.000 0.000 0.206 121 Q C 2.202 178.226 176.000 0.041 0.000 0.989 121 Q CA 1.647 57.478 55.803 0.048 0.000 0.853 121 Q CB -0.437 28.338 28.738 0.062 0.000 0.907 121 Q HN 0.545 nan 8.270 nan 0.000 0.418 122 I N 0.050 120.655 120.570 0.058 0.000 2.500 122 I HA -0.237 3.933 4.170 -0.000 0.000 0.252 122 I C 2.445 178.646 176.117 0.141 0.000 1.142 122 I CA 0.403 61.780 61.300 0.130 0.000 1.451 122 I CB -0.199 37.994 38.000 0.321 0.000 1.093 122 I HN 0.184 nan 8.210 nan 0.000 0.430 123 M N -0.051 119.552 119.600 0.006 0.000 2.064 123 M HA -0.155 4.325 4.480 -0.000 0.000 0.260 123 M C 2.367 178.605 176.300 -0.103 0.000 1.073 123 M CA 2.096 57.350 55.300 -0.077 0.000 1.124 123 M CB -1.018 31.321 32.600 -0.435 0.000 1.326 123 M HN 0.116 nan 8.290 nan 0.000 0.410 124 F N 0.594 120.479 119.950 -0.109 0.000 2.163 124 F HA -0.092 4.435 4.527 -0.000 0.000 0.297 124 F C 2.416 178.208 175.800 -0.013 0.000 1.094 124 F CA 1.128 59.051 58.000 -0.129 0.000 1.290 124 F CB -0.707 38.036 39.000 -0.428 0.000 1.017 124 F HN 0.296 nan 8.300 nan 0.000 0.483 125 E N -1.035 119.277 120.200 0.186 0.000 2.250 125 E HA -0.067 4.283 4.350 -0.000 0.000 0.192 125 E C 1.940 178.584 176.600 0.072 0.000 0.986 125 E CA 1.455 57.953 56.400 0.163 0.000 0.849 125 E CB -0.068 29.737 29.700 0.176 0.000 0.797 125 E HN 0.428 nan 8.360 nan 0.000 0.482 126 T N -2.458 112.090 114.554 -0.010 0.000 2.990 126 T HA 0.089 4.439 4.350 -0.000 0.000 0.249 126 T C 1.284 175.850 174.700 -0.223 0.000 1.039 126 T CA -0.108 61.904 62.100 -0.146 0.000 1.036 126 T CB -0.095 68.603 68.868 -0.284 0.000 0.994 126 T HN -0.049 nan 8.240 nan 0.000 0.489 127 F N 1.846 121.855 119.950 0.099 0.000 2.717 127 F HA 0.399 4.926 4.527 -0.000 0.000 0.295 127 F C 1.084 176.868 175.800 -0.027 0.000 1.117 127 F CA -0.645 57.382 58.000 0.046 0.000 1.361 127 F CB -0.451 38.547 39.000 -0.002 0.000 1.112 127 F HN 0.200 nan 8.300 nan 0.000 0.594 128 N N 0.848 119.648 118.700 0.166 0.000 2.738 128 N HA -0.180 4.560 4.740 -0.000 0.000 0.249 128 N C -0.635 174.924 175.510 0.083 0.000 1.047 128 N CA 0.579 53.712 53.050 0.138 0.000 0.707 128 N CB -1.438 37.114 38.487 0.109 0.000 0.937 128 N HN 0.109 nan 8.380 nan 0.000 0.545 129 V N -2.044 117.888 119.914 0.031 0.000 2.881 129 V HA 0.422 4.542 4.120 -0.000 0.000 0.303 129 V C -0.486 175.647 176.094 0.065 0.000 1.070 129 V CA -0.607 61.649 62.300 -0.073 0.000 1.074 129 V CB 0.858 32.538 31.823 -0.238 0.000 1.012 129 V HN 0.131 nan 8.190 nan 0.000 0.482 130 P HA 0.037 nan 4.420 nan 0.000 0.215 130 P C 0.393 177.788 177.300 0.159 0.000 1.153 130 P CA 2.123 65.244 63.100 0.036 0.000 0.853 130 P CB 0.284 31.935 31.700 -0.082 0.000 0.788 131 A N -1.398 121.472 122.820 0.083 0.000 2.612 131 A HA 0.738 5.058 4.320 -0.000 0.000 0.293 131 A C -0.733 176.889 177.584 0.063 0.000 1.075 131 A CA -0.591 51.566 52.037 0.200 0.000 0.680 131 A CB 1.153 20.154 19.000 0.002 0.000 1.279 131 A HN 0.105 nan 8.150 nan 0.000 0.411 132 M N -0.457 119.318 119.600 0.291 0.000 3.079 132 M HA 0.931 5.411 4.480 -0.000 0.000 0.277 132 M C -1.068 175.590 176.300 0.596 0.000 1.317 132 M CA -0.709 54.779 55.300 0.313 0.000 0.793 132 M CB 1.389 33.871 32.600 -0.196 0.000 1.690 132 M HN 1.187 nan 8.290 nan 0.000 0.451 133 Y N -0.830 119.626 120.300 0.260 0.000 2.457 133 Y HA 0.647 5.197 4.550 -0.000 0.000 0.322 133 Y C -2.364 173.581 175.900 0.075 0.000 1.218 133 Y CA -1.094 57.096 58.100 0.150 0.000 1.116 133 Y CB 1.675 40.179 38.460 0.074 0.000 1.335 133 Y HN 0.717 nan 8.280 nan 0.000 0.452 134 V N 5.710 125.381 119.914 -0.404 0.000 2.350 134 V HA 0.818 4.938 4.120 -0.000 0.000 0.285 134 V C 0.033 175.916 176.094 -0.352 0.000 1.014 134 V CA -0.207 61.954 62.300 -0.232 0.000 0.831 134 V CB 0.927 32.667 31.823 -0.138 0.000 1.000 134 V HN 0.901 nan 8.190 nan 0.000 0.433 135 A N 5.773 128.527 122.820 -0.110 0.000 2.293 135 A HA 0.831 5.151 4.320 -0.000 0.000 0.302 135 A C -0.327 177.230 177.584 -0.045 0.000 1.119 135 A CA -0.547 51.463 52.037 -0.045 0.000 0.823 135 A CB 0.536 19.573 19.000 0.061 0.000 1.097 135 A HN 0.757 nan 8.150 nan 0.000 0.491 136 I N 1.230 121.773 120.570 -0.046 0.000 2.472 136 I HA 0.060 4.230 4.170 -0.000 0.000 0.290 136 I C 1.433 177.526 176.117 -0.040 0.000 1.016 136 I CA 0.012 61.281 61.300 -0.051 0.000 1.348 136 I CB 1.320 39.278 38.000 -0.071 0.000 1.417 136 I HN 0.902 nan 8.210 nan 0.000 0.521 137 Q N 4.208 123.983 119.800 -0.042 0.000 1.993 137 Q HA -0.220 4.120 4.340 -0.000 0.000 0.202 137 Q C 2.231 178.219 176.000 -0.020 0.000 0.984 137 Q CA 2.004 57.795 55.803 -0.020 0.000 0.837 137 Q CB -0.272 28.458 28.738 -0.013 0.000 0.902 137 Q HN 0.897 nan 8.270 nan 0.000 0.423 138 A N 0.441 123.232 122.820 -0.048 0.000 1.997 138 A HA -0.196 4.124 4.320 -0.000 0.000 0.221 138 A C 2.331 179.906 177.584 -0.015 0.000 1.172 138 A CA 1.661 53.677 52.037 -0.034 0.000 0.645 138 A CB -0.834 18.127 19.000 -0.064 0.000 0.813 138 A HN 0.244 nan 8.150 nan 0.000 0.454 139 V N -0.213 119.686 119.914 -0.025 0.000 2.427 139 V HA -0.225 3.895 4.120 -0.000 0.000 0.248 139 V C 2.474 178.590 176.094 0.037 0.000 1.051 139 V CA 1.871 64.167 62.300 -0.007 0.000 1.048 139 V CB -0.655 31.150 31.823 -0.031 0.000 0.666 139 V HN 0.591 nan 8.190 nan 0.000 0.456 140 L N -0.681 120.562 121.223 0.034 0.000 2.156 140 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 140 L C 2.595 179.518 176.870 0.088 0.000 1.095 140 L CA 1.103 55.988 54.840 0.075 0.000 0.770 140 L CB -0.564 41.511 42.059 0.026 0.000 0.914 140 L HN 0.251 nan 8.230 nan 0.000 0.439 141 S N 0.200 115.932 115.700 0.054 0.000 2.368 141 S HA -0.162 4.308 4.470 -0.000 0.000 0.225 141 S C 1.890 176.513 174.600 0.039 0.000 1.030 141 S CA 1.182 59.408 58.200 0.044 0.000 0.999 141 S CB -0.237 62.982 63.200 0.031 0.000 0.844 141 S HN 0.217 nan 8.310 nan 0.000 0.459 142 L N 0.541 121.793 121.223 0.049 0.000 2.012 142 L HA -0.106 4.234 4.340 -0.000 0.000 0.210 142 L C 2.072 178.975 176.870 0.056 0.000 1.073 142 L CA 1.786 56.653 54.840 0.045 0.000 0.748 142 L CB -0.749 41.337 42.059 0.046 0.000 0.891 142 L HN 0.402 nan 8.230 nan 0.000 0.431 143 Y N 0.028 120.308 120.300 -0.034 0.000 2.242 143 Y HA -0.146 4.404 4.550 -0.000 0.000 0.291 143 Y C 2.287 178.164 175.900 -0.037 0.000 1.137 143 Y CA 1.283 59.359 58.100 -0.040 0.000 1.181 143 Y CB -0.585 37.844 38.460 -0.052 0.000 0.989 143 Y HN 0.216 nan 8.280 nan 0.000 0.527 144 A N -0.742 121.964 122.820 -0.191 0.000 2.125 144 A HA -0.108 4.212 4.320 -0.000 0.000 0.219 144 A C 2.119 179.605 177.584 -0.163 0.000 1.156 144 A CA 1.463 53.373 52.037 -0.213 0.000 0.671 144 A CB -1.027 17.939 19.000 -0.057 0.000 0.794 144 A HN 0.483 nan 8.150 nan 0.000 0.459 145 S N -1.819 113.812 115.700 -0.114 0.000 2.622 145 S HA 0.423 4.893 4.470 -0.000 0.000 0.236 145 S C 1.332 175.875 174.600 -0.096 0.000 0.956 145 S CA 0.888 59.040 58.200 -0.079 0.000 0.971 145 S CB -0.545 62.634 63.200 -0.036 0.000 0.782 145 S HN 1.789 nan 8.310 nan 0.000 0.468 146 G N 2.387 111.083 108.800 -0.174 0.000 2.498 146 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.229 146 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.229 146 G C 0.348 175.193 174.900 -0.091 0.000 1.156 146 G CA 0.175 45.178 45.100 -0.161 0.000 0.680 146 G HN 0.930 nan 8.290 nan 0.000 0.512 147 R N 0.438 120.916 120.500 -0.036 0.000 2.574 147 R HA 0.667 5.007 4.340 -0.000 0.000 0.266 147 R C 1.117 177.450 176.300 0.056 0.000 1.157 147 R CA 0.598 56.702 56.100 0.006 0.000 1.187 147 R CB 0.349 30.645 30.300 -0.007 0.000 1.179 147 R HN 0.500 nan 8.270 nan 0.000 0.600 148 T N -3.823 110.742 114.554 0.017 0.000 2.975 148 T HA 0.166 4.516 4.350 -0.000 0.000 0.261 148 T C 0.023 174.684 174.700 -0.066 0.000 0.984 148 T CA -0.191 61.909 62.100 0.000 0.000 0.911 148 T CB 0.395 69.250 68.868 -0.022 0.000 1.127 148 T HN 0.576 nan 8.240 nan 0.000 0.514 149 T N 1.116 115.619 114.554 -0.085 0.000 2.886 149 T HA 0.750 5.100 4.350 -0.000 0.000 0.292 149 T C -0.141 174.540 174.700 -0.032 0.000 1.012 149 T CA -0.332 61.708 62.100 -0.100 0.000 0.982 149 T CB 1.833 70.579 68.868 -0.203 0.000 1.018 149 T HN 0.658 nan 8.240 nan 0.000 0.451 150 G N 1.196 109.991 108.800 -0.009 0.000 2.315 150 G HA2 0.486 4.446 3.960 -0.000 0.000 0.294 150 G HA3 0.486 4.446 3.960 -0.000 0.000 0.294 150 G C -2.199 172.695 174.900 -0.010 0.000 1.300 150 G CA -0.766 44.334 45.100 -0.001 0.000 0.843 150 G HN 0.865 nan 8.290 nan 0.000 0.527 151 I N 0.433 120.993 120.570 -0.017 0.000 2.466 151 I HA 0.654 4.824 4.170 -0.000 0.000 0.289 151 I C -0.830 175.279 176.117 -0.013 0.000 1.026 151 I CA -1.064 60.217 61.300 -0.031 0.000 1.078 151 I CB 1.791 39.754 38.000 -0.061 0.000 1.249 151 I HN 0.343 nan 8.210 nan 0.000 0.429 152 V N 7.883 127.789 119.914 -0.013 0.000 2.407 152 V HA 0.271 4.391 4.120 -0.000 0.000 0.278 152 V C -0.112 175.989 176.094 0.011 0.000 1.037 152 V CA -0.582 61.719 62.300 0.001 0.000 0.900 152 V CB 1.489 33.310 31.823 -0.003 0.000 0.983 152 V HN 0.570 nan 8.190 nan 0.000 0.459 153 L N 4.916 126.153 121.223 0.023 0.000 2.255 153 L HA 0.584 4.924 4.340 -0.000 0.000 0.289 153 L C -0.507 176.383 176.870 0.033 0.000 1.046 153 L CA 0.267 55.126 54.840 0.032 0.000 0.816 153 L CB 0.912 42.994 42.059 0.039 0.000 1.197 153 L HN 0.627 nan 8.230 nan 0.000 0.427 154 D N 2.897 123.327 120.400 0.050 0.000 2.308 154 D HA 0.503 5.143 4.640 -0.000 0.000 0.242 154 D C -1.420 174.915 176.300 0.058 0.000 1.059 154 D CA 0.021 54.053 54.000 0.053 0.000 0.830 154 D CB 1.861 42.698 40.800 0.062 0.000 1.161 154 D HN 0.424 nan 8.370 nan 0.000 0.494 155 S N 1.944 117.661 115.700 0.029 0.000 2.750 155 S HA 0.683 5.152 4.470 -0.000 0.000 0.276 155 S C 0.003 174.603 174.600 -0.001 0.000 1.165 155 S CA -0.383 57.823 58.200 0.011 0.000 1.047 155 S CB 0.739 63.935 63.200 -0.006 0.000 1.056 155 S HN 0.550 nan 8.310 nan 0.000 0.481 156 G N 2.690 111.497 108.800 0.011 0.000 3.387 156 G HA2 0.263 4.223 3.960 -0.000 0.000 0.194 156 G HA3 0.263 4.223 3.960 -0.000 0.000 0.194 156 G C 0.248 175.148 174.900 0.001 0.000 1.417 156 G CA 0.122 45.224 45.100 0.003 0.000 0.777 156 G HN 0.587 nan 8.290 nan 0.000 0.721 157 D N -1.398 119.006 120.400 0.007 0.000 2.338 157 D HA 0.161 4.801 4.640 -0.000 0.000 0.224 157 D C 2.202 178.497 176.300 -0.008 0.000 0.967 157 D CA 1.335 55.334 54.000 -0.002 0.000 0.896 157 D CB 0.163 40.964 40.800 0.001 0.000 1.028 157 D HN 0.363 nan 8.370 nan 0.000 0.493 158 G N -0.505 108.298 108.800 0.004 0.000 2.743 158 G HA2 0.271 4.231 3.960 -0.000 0.000 0.206 158 G HA3 0.271 4.231 3.960 -0.000 0.000 0.206 158 G C 0.083 175.104 174.900 0.201 0.000 1.115 158 G CA 0.386 45.508 45.100 0.038 0.000 0.782 158 G HN 0.211 nan 8.290 nan 0.000 0.524 159 V N -1.442 118.535 119.914 0.105 0.000 2.914 159 V HA 0.787 4.907 4.120 -0.000 0.000 0.314 159 V C -0.600 175.464 176.094 -0.051 0.000 1.084 159 V CA -0.819 61.479 62.300 -0.003 0.000 0.963 159 V CB 1.467 33.261 31.823 -0.047 0.000 1.025 159 V HN -0.076 nan 8.190 nan 0.000 0.432 160 T N 1.495 115.950 114.554 -0.165 0.000 2.885 160 T HA 0.756 5.106 4.350 -0.000 0.000 0.285 160 T C -1.039 173.515 174.700 -0.243 0.000 1.019 160 T CA -0.242 61.783 62.100 -0.125 0.000 1.010 160 T CB 1.183 69.987 68.868 -0.107 0.000 1.022 160 T HN 0.948 nan 8.240 nan 0.000 0.466 161 H N 0.668 119.717 119.070 -0.035 0.000 3.008 161 H HA 0.513 5.069 4.556 -0.000 0.000 0.354 161 H C -0.984 174.321 175.328 -0.038 0.000 1.252 161 H CA -0.889 55.135 56.048 -0.039 0.000 1.117 161 H CB 1.495 31.238 29.762 -0.033 0.000 1.857 161 H HN 0.481 nan 8.280 nan 0.000 0.547 162 N N 0.591 119.363 118.700 0.120 0.000 2.448 162 N HA 0.443 5.183 4.740 -0.000 0.000 0.279 162 N C -1.688 173.821 175.510 -0.001 0.000 1.025 162 N CA -0.501 52.570 53.050 0.034 0.000 0.898 162 N CB 2.344 40.831 38.487 0.001 0.000 1.303 162 N HN 0.123 nan 8.380 nan 0.000 0.495 163 V N 3.150 123.045 119.914 -0.033 0.000 2.357 163 V HA 0.460 4.580 4.120 -0.000 0.000 0.281 163 V C -2.363 173.680 176.094 -0.085 0.000 1.015 163 V CA -1.776 60.474 62.300 -0.083 0.000 0.827 163 V CB 1.473 33.229 31.823 -0.112 0.000 1.018 163 V HN 0.527 nan 8.190 nan 0.000 0.432 164 P HA 0.429 nan 4.420 nan 0.000 0.276 164 P C -0.664 176.585 177.300 -0.085 0.000 1.243 164 P CA 0.068 63.117 63.100 -0.085 0.000 0.768 164 P CB 0.686 32.324 31.700 -0.103 0.000 0.856 165 I N 3.889 124.437 120.570 -0.036 0.000 2.465 165 I HA 0.369 4.539 4.170 -0.000 0.000 0.291 165 I C -0.814 175.341 176.117 0.063 0.000 1.014 165 I CA -0.870 60.418 61.300 -0.019 0.000 1.093 165 I CB 1.628 39.608 38.000 -0.034 0.000 1.267 165 I HN 0.294 nan 8.210 nan 0.000 0.431 166 Y N 5.551 125.860 120.300 0.015 0.000 2.326 166 Y HA 0.289 4.839 4.550 -0.000 0.000 0.331 166 Y C 0.358 176.311 175.900 0.088 0.000 0.962 166 Y CA -0.599 57.535 58.100 0.058 0.000 1.167 166 Y CB 0.901 39.410 38.460 0.083 0.000 1.148 166 Y HN 0.604 nan 8.280 nan 0.000 0.463 167 E N 4.267 124.210 120.200 -0.428 0.000 2.450 167 E HA -0.286 4.064 4.350 -0.000 0.000 0.244 167 E C 1.126 177.713 176.600 -0.021 0.000 1.226 167 E CA 1.577 57.844 56.400 -0.222 0.000 0.720 167 E CB -1.387 28.179 29.700 -0.224 0.000 1.254 167 E HN 1.230 nan 8.360 nan 0.000 0.399 168 G N -0.631 108.171 108.800 0.004 0.000 2.232 168 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.226 168 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.226 168 G C -0.125 174.832 174.900 0.095 0.000 0.996 168 G CA 0.096 45.215 45.100 0.032 0.000 0.626 168 G HN 0.361 nan 8.290 nan 0.000 0.509 169 Y N 2.776 123.092 120.300 0.026 0.000 2.425 169 Y HA 0.678 5.227 4.550 -0.000 0.000 0.347 169 Y C 0.559 176.480 175.900 0.035 0.000 0.976 169 Y CA -0.736 57.384 58.100 0.035 0.000 1.190 169 Y CB 0.453 38.950 38.460 0.063 0.000 1.136 169 Y HN 0.681 nan 8.280 nan 0.000 0.517 170 A N 7.031 129.613 122.820 -0.397 0.000 2.511 170 A HA 0.281 4.601 4.320 -0.000 0.000 0.242 170 A C -0.532 176.601 177.584 -0.752 0.000 1.069 170 A CA -0.346 51.440 52.037 -0.419 0.000 0.763 170 A CB -0.192 18.640 19.000 -0.279 0.000 1.001 170 A HN 0.906 nan 8.150 nan 0.000 0.498 171 L N 5.905 126.820 121.223 -0.513 0.000 2.328 171 L HA 0.220 4.560 4.340 -0.000 0.000 0.280 171 L C -1.020 175.506 176.870 -0.574 0.000 1.111 171 L CA -1.540 52.975 54.840 -0.542 0.000 0.909 171 L CB 0.919 42.774 42.059 -0.340 0.000 1.277 171 L HN 0.656 nan 8.230 nan 0.000 0.433 172 P HA -0.279 nan 4.420 nan 0.000 0.219 172 P C 0.989 178.150 177.300 -0.232 0.000 1.158 172 P CA 1.807 64.775 63.100 -0.219 0.000 0.895 172 P CB -0.220 31.474 31.700 -0.009 0.000 0.792 173 H N -1.717 117.340 119.070 -0.021 0.000 2.553 173 H HA 0.464 5.020 4.556 -0.000 0.000 0.269 173 H C 1.197 176.511 175.328 -0.024 0.000 1.011 173 H CA 0.829 56.870 56.048 -0.012 0.000 1.150 173 H CB -0.415 29.348 29.762 0.000 0.000 1.339 173 H HN 0.185 nan 8.280 nan 0.000 0.604 174 A N 0.977 123.546 122.820 -0.417 0.000 2.456 174 A HA 0.274 4.594 4.320 -0.000 0.000 0.237 174 A C 0.871 178.370 177.584 -0.142 0.000 1.217 174 A CA -0.484 51.428 52.037 -0.208 0.000 0.962 174 A CB 0.296 19.155 19.000 -0.235 0.000 1.079 174 A HN 0.179 nan 8.150 nan 0.000 0.536 175 I N 2.342 122.823 120.570 -0.148 0.000 2.683 175 I HA 0.064 4.234 4.170 -0.000 0.000 0.286 175 I C -0.095 176.015 176.117 -0.012 0.000 1.175 175 I CA 0.773 62.029 61.300 -0.072 0.000 1.429 175 I CB 0.554 38.510 38.000 -0.073 0.000 1.371 175 I HN 0.259 nan 8.210 nan 0.000 0.569 176 M N 7.012 126.627 119.600 0.024 0.000 2.464 176 M HA 0.475 4.954 4.480 -0.000 0.000 0.308 176 M C -0.587 175.722 176.300 0.015 0.000 1.127 176 M CA -0.586 54.718 55.300 0.007 0.000 0.913 176 M CB 2.248 34.834 32.600 -0.023 0.000 1.689 176 M HN 0.536 nan 8.290 nan 0.000 0.445 177 R N 2.371 122.825 120.500 -0.076 0.000 2.534 177 R HA 0.729 5.069 4.340 -0.000 0.000 0.301 177 R C -2.105 174.051 176.300 -0.239 0.000 0.961 177 R CA -0.689 55.242 56.100 -0.282 0.000 0.871 177 R CB 1.669 31.808 30.300 -0.269 0.000 1.170 177 R HN 0.642 nan 8.270 nan 0.000 0.446 178 L N 4.256 125.314 121.223 -0.275 0.000 2.372 178 L HA 0.386 4.726 4.340 -0.000 0.000 0.273 178 L C -1.192 175.532 176.870 -0.243 0.000 0.989 178 L CA -0.316 54.399 54.840 -0.208 0.000 0.841 178 L CB 1.744 43.709 42.059 -0.156 0.000 1.225 178 L HN 0.640 nan 8.230 nan 0.000 0.414 179 D N 5.846 126.081 120.400 -0.274 0.000 2.767 179 D HA 0.292 4.932 4.640 -0.000 0.000 0.231 179 D C -0.687 175.511 176.300 -0.170 0.000 1.105 179 D CA 0.482 54.279 54.000 -0.339 0.000 1.024 179 D CB -0.402 40.059 40.800 -0.565 0.000 1.123 179 D HN 0.380 nan 8.370 nan 0.000 0.470 180 L N -1.682 119.471 121.223 -0.117 0.000 2.528 180 L HA 0.865 5.205 4.340 -0.000 0.000 0.267 180 L C -0.944 175.893 176.870 -0.056 0.000 0.961 180 L CA -0.953 53.843 54.840 -0.073 0.000 0.866 180 L CB 1.570 43.570 42.059 -0.098 0.000 1.248 180 L HN -0.058 nan 8.230 nan 0.000 0.404 181 A N 2.572 125.382 122.820 -0.018 0.000 3.005 181 A HA 0.829 5.149 4.320 -0.000 0.000 0.282 181 A C 0.979 178.578 177.584 0.024 0.000 1.218 181 A CA -0.127 51.909 52.037 -0.001 0.000 0.703 181 A CB 0.036 19.040 19.000 0.006 0.000 1.387 181 A HN 1.095 nan 8.150 nan 0.000 0.592 182 G N -0.511 108.309 108.800 0.034 0.000 2.462 182 G HA2 -0.174 3.785 3.960 -0.000 0.000 0.220 182 G HA3 -0.174 3.785 3.960 -0.000 0.000 0.220 182 G C 1.439 176.362 174.900 0.039 0.000 1.121 182 G CA 1.366 46.501 45.100 0.057 0.000 0.758 182 G HN 0.714 nan 8.290 nan 0.000 0.559 183 R N 0.419 120.923 120.500 0.007 0.000 2.062 183 R HA -0.063 4.277 4.340 -0.000 0.000 0.231 183 R C 2.201 178.499 176.300 -0.004 0.000 1.136 183 R CA 1.844 57.933 56.100 -0.018 0.000 0.948 183 R CB -0.338 29.922 30.300 -0.067 0.000 0.845 183 R HN 0.285 nan 8.270 nan 0.000 0.430 184 D N 0.445 120.847 120.400 0.003 0.000 2.123 184 D HA -0.187 4.453 4.640 -0.000 0.000 0.196 184 D C 1.735 178.066 176.300 0.052 0.000 0.992 184 D CA 1.070 55.080 54.000 0.016 0.000 0.833 184 D CB -0.092 40.708 40.800 -0.001 0.000 0.954 184 D HN 0.129 nan 8.370 nan 0.000 0.455 185 L N 0.319 121.578 121.223 0.060 0.000 2.201 185 L HA -0.085 4.255 4.340 -0.000 0.000 0.212 185 L C 2.265 179.203 176.870 0.113 0.000 1.105 185 L CA 1.539 56.443 54.840 0.106 0.000 0.775 185 L CB -0.769 41.364 42.059 0.124 0.000 0.913 185 L HN 0.053 nan 8.230 nan 0.000 0.440 186 T N -1.412 113.179 114.554 0.062 0.000 2.942 186 T HA -0.097 4.253 4.350 -0.000 0.000 0.265 186 T C 1.293 175.985 174.700 -0.014 0.000 1.062 186 T CA 1.180 63.286 62.100 0.009 0.000 1.139 186 T CB -0.097 68.764 68.868 -0.011 0.000 0.883 186 T HN 0.253 nan 8.240 nan 0.000 0.468 187 D N -0.023 120.389 120.400 0.020 0.000 2.277 187 D HA 0.019 4.659 4.640 -0.000 0.000 0.208 187 D C 1.438 177.768 176.300 0.049 0.000 0.962 187 D CA 0.431 54.439 54.000 0.013 0.000 0.865 187 D CB -0.170 40.642 40.800 0.019 0.000 0.939 187 D HN 0.411 nan 8.370 nan 0.000 0.510 188 Y N 1.002 121.285 120.300 -0.028 0.000 2.286 188 Y HA -0.033 4.517 4.550 -0.000 0.000 0.293 188 Y C 1.910 177.793 175.900 -0.029 0.000 1.124 188 Y CA 0.662 58.753 58.100 -0.015 0.000 1.178 188 Y CB -0.324 38.139 38.460 0.005 0.000 1.010 188 Y HN -0.062 nan 8.280 nan 0.000 0.536 189 L N 0.256 121.390 121.223 -0.149 0.000 2.042 189 L HA -0.184 4.155 4.340 -0.000 0.000 0.210 189 L C 2.323 179.035 176.870 -0.263 0.000 1.076 189 L CA 2.228 56.919 54.840 -0.249 0.000 0.749 189 L CB -1.077 40.896 42.059 -0.143 0.000 0.893 189 L HN 0.396 nan 8.230 nan 0.000 0.432 190 M N 0.328 119.795 119.600 -0.221 0.000 2.151 190 M HA -0.299 4.181 4.480 -0.000 0.000 0.256 190 M C 2.203 178.445 176.300 -0.096 0.000 1.072 190 M CA 2.776 57.944 55.300 -0.220 0.000 1.090 190 M CB -0.495 32.016 32.600 -0.148 0.000 1.294 190 M HN 0.501 nan 8.290 nan 0.000 0.415 191 K N 0.541 120.875 120.400 -0.110 0.000 2.001 191 K HA -0.094 4.226 4.320 -0.000 0.000 0.208 191 K C 1.672 178.187 176.600 -0.141 0.000 1.048 191 K CA 2.281 58.519 56.287 -0.083 0.000 0.932 191 K CB -1.614 30.841 32.500 -0.075 0.000 0.715 191 K HN 0.653 nan 8.250 nan 0.000 0.437 192 I N -1.326 119.055 120.570 -0.315 0.000 2.850 192 I HA -0.054 4.116 4.170 -0.000 0.000 0.266 192 I C 1.655 177.711 176.117 -0.103 0.000 1.257 192 I CA 0.818 61.957 61.300 -0.269 0.000 1.465 192 I CB -0.226 37.515 38.000 -0.432 0.000 1.091 192 I HN 0.095 nan 8.210 nan 0.000 0.467 193 L N 1.451 122.670 121.223 -0.008 0.000 2.357 193 L HA 0.026 4.366 4.340 -0.000 0.000 0.211 193 L C 2.639 179.764 176.870 0.426 0.000 1.075 193 L CA 2.027 56.999 54.840 0.220 0.000 0.830 193 L CB -0.518 41.626 42.059 0.141 0.000 0.996 193 L HN 0.453 nan 8.230 nan 0.000 0.467 194 T N -3.651 111.101 114.554 0.329 0.000 2.904 194 T HA -0.186 4.164 4.350 -0.000 0.000 0.267 194 T C 1.706 176.438 174.700 0.054 0.000 1.059 194 T CA 1.270 63.510 62.100 0.233 0.000 1.137 194 T CB -0.380 68.595 68.868 0.177 0.000 0.879 194 T HN 0.418 nan 8.240 nan 0.000 0.467 195 E N 0.628 120.837 120.200 0.015 0.000 2.204 195 E HA -0.107 4.243 4.350 -0.000 0.000 0.194 195 E C 2.316 178.866 176.600 -0.083 0.000 0.989 195 E CA 0.252 56.623 56.400 -0.047 0.000 0.824 195 E CB -0.047 29.613 29.700 -0.066 0.000 0.756 195 E HN 0.207 nan 8.360 nan 0.000 0.477 196 R N 0.230 120.684 120.500 -0.076 0.000 2.339 196 R HA -0.041 4.299 4.340 -0.000 0.000 0.199 196 R C 0.212 176.281 176.300 -0.386 0.000 1.018 196 R CA 0.960 56.962 56.100 -0.164 0.000 1.036 196 R CB -0.240 30.033 30.300 -0.046 0.000 0.899 196 R HN 0.286 nan 8.270 nan 0.000 0.473 197 G N 0.440 109.036 108.800 -0.340 0.000 2.683 197 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.234 197 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.234 197 G C -0.963 173.612 174.900 -0.542 0.000 1.135 197 G CA -0.355 44.518 45.100 -0.378 0.000 0.975 197 G HN 0.230 nan 8.290 nan 0.000 0.511 198 Y N -0.809 119.424 120.300 -0.113 0.000 2.715 198 Y HA 0.837 5.387 4.550 -0.000 0.000 0.331 198 Y C 0.303 175.995 175.900 -0.346 0.000 1.197 198 Y CA -1.306 56.639 58.100 -0.257 0.000 1.079 198 Y CB 1.958 40.207 38.460 -0.352 0.000 1.298 198 Y HN 0.338 nan 8.280 nan 0.000 0.477 199 S N 0.784 116.244 115.700 -0.400 0.000 2.720 199 S HA 0.588 5.058 4.470 -0.000 0.000 0.278 199 S C -1.996 172.207 174.600 -0.661 0.000 1.172 199 S CA -0.513 57.446 58.200 -0.402 0.000 1.019 199 S CB -0.033 63.062 63.200 -0.174 0.000 1.049 199 S HN 0.387 nan 8.310 nan 0.000 0.483 200 F N 4.419 124.380 119.950 0.019 0.000 2.307 200 F HA 0.303 4.830 4.527 -0.000 0.000 0.369 200 F C 1.168 176.968 175.800 0.000 0.000 1.076 200 F CA -0.659 57.339 58.000 -0.005 0.000 1.149 200 F CB 0.656 39.644 39.000 -0.020 0.000 1.410 200 F HN 0.415 nan 8.300 nan 0.000 0.481 201 V N -1.524 118.428 119.914 0.063 0.000 2.484 201 V HA 0.090 4.210 4.120 -0.000 0.000 0.236 201 V C 1.145 177.267 176.094 0.047 0.000 1.062 201 V CA 0.686 63.008 62.300 0.037 0.000 1.081 201 V CB -0.910 30.909 31.823 -0.007 0.000 0.751 201 V HN 0.537 nan 8.190 nan 0.000 0.484 202 T N -2.257 112.322 114.554 0.041 0.000 2.788 202 T HA 0.157 4.507 4.350 -0.000 0.000 0.287 202 T C 1.112 175.842 174.700 0.050 0.000 1.007 202 T CA 0.638 62.760 62.100 0.037 0.000 1.005 202 T CB 1.018 69.902 68.868 0.026 0.000 1.012 202 T HN 0.298 nan 8.240 nan 0.000 0.530 203 T N -0.152 114.424 114.554 0.036 0.000 2.962 203 T HA 0.045 4.395 4.350 -0.000 0.000 0.270 203 T C 1.940 176.662 174.700 0.038 0.000 1.088 203 T CA 1.029 63.149 62.100 0.034 0.000 1.127 203 T CB -0.988 67.892 68.868 0.020 0.000 0.883 203 T HN 0.766 nan 8.240 nan 0.000 0.493 204 A N 0.460 123.305 122.820 0.040 0.000 2.206 204 A HA 0.088 4.408 4.320 -0.000 0.000 0.211 204 A C 2.116 179.744 177.584 0.073 0.000 1.158 204 A CA 0.646 52.711 52.037 0.046 0.000 0.761 204 A CB -0.093 18.931 19.000 0.039 0.000 0.801 204 A HN 0.468 nan 8.150 nan 0.000 0.473 205 E N -0.136 120.123 120.200 0.099 0.000 2.110 205 E HA -0.054 4.296 4.350 -0.000 0.000 0.193 205 E C 2.034 178.730 176.600 0.160 0.000 0.950 205 E CA 0.892 57.405 56.400 0.188 0.000 0.840 205 E CB -0.559 29.275 29.700 0.223 0.000 0.809 205 E HN 0.565 nan 8.360 nan 0.000 0.465 206 R N 2.215 122.779 120.500 0.106 0.000 2.136 206 R HA -0.232 4.108 4.340 -0.000 0.000 0.242 206 R C 2.071 178.346 176.300 -0.042 0.000 1.131 206 R CA 2.435 58.549 56.100 0.023 0.000 0.937 206 R CB -0.651 29.669 30.300 0.032 0.000 0.863 206 R HN 0.203 nan 8.270 nan 0.000 0.435 207 E N -0.469 119.724 120.200 -0.011 0.000 2.085 207 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 207 E C 1.976 178.550 176.600 -0.043 0.000 0.994 207 E CA 1.568 57.958 56.400 -0.018 0.000 0.801 207 E CB -0.232 29.472 29.700 0.007 0.000 0.743 207 E HN 0.564 nan 8.360 nan 0.000 0.453 208 I N 0.096 120.641 120.570 -0.041 0.000 3.001 208 I HA -0.133 4.037 4.170 -0.000 0.000 0.268 208 I C 1.999 177.986 176.117 -0.216 0.000 1.267 208 I CA 0.192 61.450 61.300 -0.071 0.000 1.472 208 I CB 0.199 38.211 38.000 0.020 0.000 1.089 208 I HN 0.098 nan 8.210 nan 0.000 0.468 209 V N 1.070 120.813 119.914 -0.285 0.000 2.490 209 V HA -0.267 3.853 4.120 -0.000 0.000 0.250 209 V C 2.564 178.503 176.094 -0.259 0.000 1.061 209 V CA 2.018 64.070 62.300 -0.413 0.000 1.064 209 V CB -0.579 30.904 31.823 -0.567 0.000 0.670 209 V HN 0.484 nan 8.190 nan 0.000 0.461 210 R N -0.363 120.039 120.500 -0.164 0.000 2.092 210 R HA -0.168 4.172 4.340 -0.000 0.000 0.231 210 R C 2.145 178.402 176.300 -0.073 0.000 1.119 210 R CA 1.834 57.882 56.100 -0.088 0.000 0.970 210 R CB -0.463 29.807 30.300 -0.050 0.000 0.864 210 R HN 0.649 nan 8.270 nan 0.000 0.440 211 D N 0.144 120.488 120.400 -0.094 0.000 2.277 211 D HA -0.075 4.565 4.640 -0.000 0.000 0.208 211 D C 1.845 178.069 176.300 -0.127 0.000 0.962 211 D CA 0.523 54.491 54.000 -0.053 0.000 0.865 211 D CB 0.181 40.989 40.800 0.013 0.000 0.939 211 D HN 0.310 nan 8.370 nan 0.000 0.510 212 I N 0.738 121.121 120.570 -0.312 0.000 2.162 212 I HA -0.214 3.956 4.170 -0.000 0.000 0.238 212 I C 2.694 178.742 176.117 -0.115 0.000 1.076 212 I CA 0.743 61.821 61.300 -0.370 0.000 1.353 212 I CB -0.238 37.471 38.000 -0.486 0.000 1.063 212 I HN -0.071 nan 8.210 nan 0.000 0.408 213 K N 1.198 121.555 120.400 -0.072 0.000 2.034 213 K HA -0.286 4.034 4.320 -0.000 0.000 0.214 213 K C 1.940 178.629 176.600 0.149 0.000 1.051 213 K CA 2.182 58.505 56.287 0.059 0.000 0.931 213 K CB -0.121 32.418 32.500 0.066 0.000 0.715 213 K HN 0.351 nan 8.250 nan 0.000 0.446 214 E N 0.156 120.407 120.200 0.085 0.000 2.031 214 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 214 E C 2.203 178.872 176.600 0.115 0.000 0.994 214 E CA 1.517 57.965 56.400 0.080 0.000 0.800 214 E CB 0.020 29.736 29.700 0.027 0.000 0.752 214 E HN 0.319 nan 8.360 nan 0.000 0.447 215 K N 0.357 120.824 120.400 0.112 0.000 2.025 215 K HA -0.048 4.272 4.320 -0.000 0.000 0.207 215 K C 2.142 178.858 176.600 0.194 0.000 1.049 215 K CA 0.968 57.345 56.287 0.150 0.000 0.933 215 K CB 0.029 32.637 32.500 0.181 0.000 0.714 215 K HN 0.123 nan 8.250 nan 0.000 0.438 216 L N 0.253 121.575 121.223 0.164 0.000 2.513 216 L HA 0.103 4.443 4.340 -0.000 0.000 0.222 216 L C 0.844 177.832 176.870 0.197 0.000 1.096 216 L CA -0.423 54.501 54.840 0.140 0.000 0.857 216 L CB 0.273 42.366 42.059 0.057 0.000 1.026 216 L HN 0.103 nan 8.230 nan 0.000 0.469 217 C N 0.607 120.074 119.300 0.279 0.000 2.644 217 C HA 0.270 4.730 4.460 -0.000 0.000 0.417 217 C C -0.009 175.382 174.990 0.669 0.000 1.304 217 C CA -0.135 59.106 59.018 0.371 0.000 2.035 217 C CB -0.389 27.511 27.740 0.268 0.000 2.673 217 C HN 0.139 nan 8.230 nan 0.000 0.602 218 Y N 0.621 121.049 120.300 0.214 0.000 2.536 218 Y HA 0.585 5.135 4.550 -0.000 0.000 0.347 218 Y C -0.064 175.989 175.900 0.254 0.000 1.000 218 Y CA -1.125 57.112 58.100 0.229 0.000 1.051 218 Y CB 1.483 40.077 38.460 0.224 0.000 1.259 218 Y HN 0.313 nan 8.280 nan 0.000 0.468 219 V N 2.720 122.770 119.914 0.227 0.000 2.349 219 V HA 0.669 4.789 4.120 -0.000 0.000 0.284 219 V C -0.087 175.831 176.094 -0.294 0.000 1.014 219 V CA -1.060 61.326 62.300 0.144 0.000 0.826 219 V CB 0.866 32.814 31.823 0.209 0.000 1.009 219 V HN 0.865 nan 8.190 nan 0.000 0.431 220 A N 6.048 128.382 122.820 -0.809 0.000 2.354 220 A HA 0.805 5.125 4.320 -0.000 0.000 0.269 220 A C -0.139 176.743 177.584 -1.169 0.000 1.109 220 A CA -0.427 51.073 52.037 -0.895 0.000 0.800 220 A CB 0.446 18.957 19.000 -0.815 0.000 1.045 220 A HN 0.977 nan 8.150 nan 0.000 0.489 221 L N -0.103 120.755 121.223 -0.608 0.000 2.292 221 L HA 0.649 4.989 4.340 -0.000 0.000 0.284 221 L C -0.030 176.620 176.870 -0.366 0.000 1.065 221 L CA -0.578 53.991 54.840 -0.451 0.000 0.806 221 L CB 0.600 42.490 42.059 -0.283 0.000 1.175 221 L HN 0.725 nan 8.230 nan 0.000 0.431 222 D N 1.785 122.010 120.400 -0.292 0.000 3.133 222 D HA -0.258 4.382 4.640 -0.000 0.000 0.239 222 D C 0.138 176.350 176.300 -0.148 0.000 1.136 222 D CA 0.558 54.456 54.000 -0.170 0.000 0.898 222 D CB -0.644 40.077 40.800 -0.132 0.000 0.959 222 D HN 0.604 nan 8.370 nan 0.000 0.415 223 F N 0.698 120.543 119.950 -0.174 0.000 2.502 223 F HA 0.034 4.561 4.527 -0.000 0.000 0.298 223 F C 2.243 178.000 175.800 -0.073 0.000 1.111 223 F CA 1.362 59.257 58.000 -0.175 0.000 1.445 223 F CB -0.079 38.886 39.000 -0.058 0.000 1.081 223 F HN 0.504 nan 8.300 nan 0.000 0.558 224 E N 0.366 120.636 120.200 0.117 0.000 2.001 224 E HA -0.204 4.145 4.350 -0.000 0.000 0.195 224 E C 0.817 177.452 176.600 0.057 0.000 1.002 224 E CA 1.251 57.700 56.400 0.082 0.000 0.819 224 E CB -0.286 29.437 29.700 0.038 0.000 0.769 224 E HN 0.194 nan 8.360 nan 0.000 0.454 225 N N 0.818 119.525 118.700 0.011 0.000 2.597 225 N HA -0.011 4.728 4.740 -0.000 0.000 0.269 225 N C 0.078 175.573 175.510 -0.025 0.000 1.204 225 N CA 0.178 53.229 53.050 0.002 0.000 0.947 225 N CB 0.910 39.389 38.487 -0.012 0.000 1.258 225 N HN 0.244 nan 8.380 nan 0.000 0.508 226 E N -0.135 120.045 120.200 -0.032 0.000 2.414 226 E HA 0.209 4.559 4.350 -0.000 0.000 0.208 226 E C 1.686 178.366 176.600 0.133 0.000 0.820 226 E CA 0.283 56.606 56.400 -0.128 0.000 1.143 226 E CB 0.255 29.647 29.700 -0.513 0.000 1.150 226 E HN 0.026 nan 8.360 nan 0.000 0.540 227 M N 0.516 120.270 119.600 0.256 0.000 2.099 227 M HA 0.053 4.533 4.480 -0.000 0.000 0.262 227 M C 2.252 178.660 176.300 0.181 0.000 1.067 227 M CA 1.675 57.176 55.300 0.336 0.000 1.124 227 M CB -1.252 31.505 32.600 0.262 0.000 1.353 227 M HN 0.235 nan 8.290 nan 0.000 0.410 228 A N 0.487 123.375 122.820 0.114 0.000 1.917 228 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 228 A C 2.291 179.917 177.584 0.070 0.000 1.182 228 A CA 2.633 54.714 52.037 0.072 0.000 0.633 228 A CB -1.330 17.698 19.000 0.047 0.000 0.819 228 A HN 0.574 nan 8.150 nan 0.000 0.448 229 T N 0.418 115.016 114.554 0.073 0.000 2.746 229 T HA -0.029 4.321 4.350 -0.000 0.000 0.267 229 T C 2.154 176.911 174.700 0.096 0.000 1.039 229 T CA 1.600 63.741 62.100 0.069 0.000 1.142 229 T CB -0.608 68.293 68.868 0.055 0.000 0.866 229 T HN 0.649 nan 8.240 nan 0.000 0.444 230 A N 1.802 124.712 122.820 0.151 0.000 1.917 230 A HA 0.069 4.389 4.320 -0.000 0.000 0.219 230 A C 2.713 180.347 177.584 0.085 0.000 1.182 230 A CA 2.015 54.141 52.037 0.149 0.000 0.633 230 A CB -1.247 17.869 19.000 0.194 0.000 0.819 230 A HN 0.565 nan 8.150 nan 0.000 0.448 231 A N -0.642 122.222 122.820 0.073 0.000 1.877 231 A HA -0.055 4.265 4.320 -0.000 0.000 0.216 231 A C 2.386 179.991 177.584 0.035 0.000 1.186 231 A CA 1.973 54.038 52.037 0.046 0.000 0.620 231 A CB -0.904 18.121 19.000 0.043 0.000 0.822 231 A HN 0.474 nan 8.150 nan 0.000 0.443 232 S N -0.132 115.591 115.700 0.037 0.000 2.442 232 S HA -0.004 4.466 4.470 -0.000 0.000 0.236 232 S C 0.729 175.346 174.600 0.028 0.000 1.007 232 S CA 0.829 59.047 58.200 0.029 0.000 0.965 232 S CB -0.467 62.750 63.200 0.028 0.000 0.773 232 S HN 0.615 nan 8.310 nan 0.000 0.504 233 S N 1.933 117.655 115.700 0.037 0.000 3.349 233 S HA -0.120 4.350 4.470 -0.000 0.000 0.437 233 S C 0.414 175.033 174.600 0.031 0.000 0.771 233 S CA 0.249 58.470 58.200 0.036 0.000 1.354 233 S CB -0.909 62.307 63.200 0.027 0.000 1.126 233 S HN 0.806 nan 8.310 nan 0.000 0.687 234 S N 1.690 117.413 115.700 0.039 0.000 2.671 234 S HA 0.645 5.115 4.470 -0.000 0.000 0.272 234 S C 0.853 175.473 174.600 0.034 0.000 1.174 234 S CA -0.263 57.957 58.200 0.035 0.000 1.004 234 S CB 1.121 64.344 63.200 0.039 0.000 1.077 234 S HN 1.166 nan 8.310 nan 0.000 0.553 235 S N 0.493 116.211 115.700 0.030 0.000 3.456 235 S HA 0.188 4.658 4.470 -0.000 0.000 0.229 235 S C 0.979 175.597 174.600 0.030 0.000 1.416 235 S CA -0.387 57.830 58.200 0.027 0.000 1.197 235 S CB -1.288 61.926 63.200 0.023 0.000 1.201 235 S HN 0.746 nan 8.310 nan 0.000 0.479 236 L N -2.113 119.133 121.223 0.040 0.000 2.354 236 L HA 0.392 4.732 4.340 -0.000 0.000 0.212 236 L C 0.743 177.629 176.870 0.027 0.000 1.091 236 L CA -0.060 54.808 54.840 0.047 0.000 0.828 236 L CB -0.444 41.670 42.059 0.092 0.000 0.973 236 L HN 0.113 nan 8.230 nan 0.000 0.461 237 E N 2.252 122.468 120.200 0.027 0.000 2.459 237 E HA 0.026 4.376 4.350 -0.000 0.000 0.264 237 E C -0.653 175.952 176.600 0.008 0.000 1.055 237 E CA 0.654 57.065 56.400 0.018 0.000 0.957 237 E CB 0.630 30.346 29.700 0.026 0.000 0.952 237 E HN 0.079 nan 8.360 nan 0.000 0.448 238 K N 0.712 121.119 120.400 0.012 0.000 2.656 238 K HA 0.199 4.519 4.320 -0.000 0.000 0.253 238 K C -1.320 175.311 176.600 0.051 0.000 1.002 238 K CA -0.153 56.146 56.287 0.019 0.000 0.880 238 K CB 1.603 34.096 32.500 -0.011 0.000 1.232 238 K HN 0.223 nan 8.250 nan 0.000 0.456 239 S N 2.983 118.718 115.700 0.058 0.000 2.475 239 S HA 0.365 4.835 4.470 -0.000 0.000 0.281 239 S C -1.340 173.322 174.600 0.103 0.000 1.198 239 S CA -0.414 57.834 58.200 0.080 0.000 1.063 239 S CB 0.168 63.402 63.200 0.057 0.000 0.972 239 S HN 0.452 nan 8.310 nan 0.000 0.486 240 Y N 3.070 123.362 120.300 -0.012 0.000 2.360 240 Y HA 0.418 4.968 4.550 -0.000 0.000 0.337 240 Y C -0.016 175.875 175.900 -0.016 0.000 1.039 240 Y CA -0.903 57.190 58.100 -0.012 0.000 1.109 240 Y CB 0.916 39.365 38.460 -0.018 0.000 1.201 240 Y HN 0.628 nan 8.280 nan 0.000 0.458 241 E N 5.572 125.599 120.200 -0.288 0.000 2.167 241 E HA 0.289 4.639 4.350 -0.000 0.000 0.284 241 E C -0.930 175.578 176.600 -0.153 0.000 1.016 241 E CA -0.536 55.768 56.400 -0.159 0.000 0.817 241 E CB 0.718 30.324 29.700 -0.158 0.000 1.080 241 E HN 0.781 nan 8.360 nan 0.000 0.397 242 L N 5.987 127.249 121.223 0.064 0.000 2.416 242 L HA 0.102 4.441 4.340 -0.000 0.000 0.212 242 L C -1.439 175.476 176.870 0.076 0.000 1.200 242 L CA -0.606 54.327 54.840 0.155 0.000 0.841 242 L CB -0.128 42.002 42.059 0.118 0.000 1.299 242 L HN 0.637 nan 8.230 nan 0.000 0.538 243 P HA -0.120 nan 4.420 nan 0.000 0.217 243 P C -0.538 176.772 177.300 0.018 0.000 1.148 243 P CA 1.265 64.392 63.100 0.046 0.000 0.828 243 P CB -0.134 31.596 31.700 0.050 0.000 0.783 244 D N -2.227 118.184 120.400 0.018 0.000 2.541 244 D HA 0.103 4.742 4.640 -0.000 0.000 0.276 244 D C 1.641 177.940 176.300 -0.002 0.000 1.190 244 D CA -0.206 53.797 54.000 0.006 0.000 1.095 244 D CB -0.141 40.663 40.800 0.008 0.000 1.173 244 D HN -0.035 nan 8.370 nan 0.000 0.604 245 G N -0.885 107.913 108.800 -0.004 0.000 2.414 245 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.215 245 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.215 245 G C 1.039 175.938 174.900 -0.001 0.000 1.188 245 G CA 0.189 45.285 45.100 -0.007 0.000 0.783 245 G HN 0.500 nan 8.290 nan 0.000 0.537 246 Q N 1.298 121.101 119.800 0.005 0.000 2.621 246 Q HA -0.100 4.240 4.340 -0.000 0.000 0.323 246 Q C 0.571 176.580 176.000 0.014 0.000 1.097 246 Q CA 0.226 56.034 55.803 0.008 0.000 1.177 246 Q CB -1.062 27.677 28.738 0.002 0.000 1.314 246 Q HN 0.419 nan 8.270 nan 0.000 0.348 247 V N 1.298 121.223 119.914 0.018 0.000 2.409 247 V HA 0.187 4.307 4.120 -0.000 0.000 0.270 247 V C 0.618 176.733 176.094 0.036 0.000 1.019 247 V CA -0.293 62.023 62.300 0.027 0.000 1.066 247 V CB 0.093 31.928 31.823 0.021 0.000 1.021 247 V HN 0.419 nan 8.190 nan 0.000 0.476 248 I N 4.663 125.244 120.570 0.019 0.000 2.440 248 I HA 0.505 4.675 4.170 -0.000 0.000 0.294 248 I C 0.532 176.671 176.117 0.037 0.000 0.995 248 I CA 0.290 61.546 61.300 -0.074 0.000 1.306 248 I CB 1.796 39.640 38.000 -0.261 0.000 1.407 248 I HN 0.835 nan 8.210 nan 0.000 0.501 249 T N 7.160 121.795 114.554 0.135 0.000 2.823 249 T HA 0.664 5.014 4.350 -0.000 0.000 0.279 249 T C -0.795 174.001 174.700 0.160 0.000 0.998 249 T CA -0.419 61.763 62.100 0.137 0.000 0.994 249 T CB 0.553 69.499 68.868 0.129 0.000 0.960 249 T HN 0.330 nan 8.240 nan 0.000 0.448 250 I N 4.314 124.935 120.570 0.083 0.000 2.497 250 I HA 0.434 4.604 4.170 -0.000 0.000 0.284 250 I C 0.841 176.964 176.117 0.010 0.000 1.060 250 I CA -0.274 61.053 61.300 0.046 0.000 1.071 250 I CB 1.861 39.863 38.000 0.005 0.000 1.216 250 I HN 0.822 nan 8.210 nan 0.000 0.442 251 G N 3.903 112.701 108.800 -0.003 0.000 2.724 251 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.217 251 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.217 251 G C 0.906 175.775 174.900 -0.052 0.000 1.251 251 G CA 0.349 45.442 45.100 -0.011 0.000 0.867 251 G HN 0.551 nan 8.290 nan 0.000 0.590 252 N N 1.314 119.946 118.700 -0.112 0.000 2.176 252 N HA -0.019 4.720 4.740 -0.000 0.000 0.187 252 N C 1.961 177.107 175.510 -0.607 0.000 1.043 252 N CA 1.089 53.961 53.050 -0.296 0.000 0.851 252 N CB -0.234 38.151 38.487 -0.170 0.000 1.018 252 N HN 0.278 nan 8.380 nan 0.000 0.436 253 E N 2.207 122.184 120.200 -0.371 0.000 2.253 253 E HA -0.335 4.015 4.350 -0.000 0.000 0.202 253 E C 1.621 178.081 176.600 -0.233 0.000 1.014 253 E CA 1.024 57.241 56.400 -0.304 0.000 0.823 253 E CB -0.584 29.007 29.700 -0.182 0.000 0.736 253 E HN 0.411 nan 8.360 nan 0.000 0.478 254 R N 0.654 121.038 120.500 -0.192 0.000 2.196 254 R HA -0.226 4.113 4.340 -0.000 0.000 0.259 254 R C 2.123 178.480 176.300 0.095 0.000 1.154 254 R CA 2.535 58.600 56.100 -0.058 0.000 0.976 254 R CB -0.363 29.897 30.300 -0.066 0.000 0.888 254 R HN 0.467 nan 8.270 nan 0.000 0.453 255 F N -2.213 117.841 119.950 0.173 0.000 2.724 255 F HA 0.369 4.896 4.527 -0.000 0.000 0.306 255 F C 1.478 177.369 175.800 0.152 0.000 1.100 255 F CA -0.580 57.613 58.000 0.322 0.000 1.255 255 F CB -0.205 39.134 39.000 0.564 0.000 1.072 255 F HN -0.231 nan 8.300 nan 0.000 0.589 256 R N 0.044 120.501 120.500 -0.073 0.000 2.189 256 R HA -0.089 4.251 4.340 -0.000 0.000 0.223 256 R C 2.166 178.649 176.300 0.304 0.000 1.092 256 R CA 1.210 57.373 56.100 0.106 0.000 0.989 256 R CB -1.071 29.210 30.300 -0.030 0.000 0.876 256 R HN 0.537 nan 8.270 nan 0.000 0.457 257 C N 1.432 120.845 119.300 0.189 0.000 2.508 257 C HA 0.044 4.504 4.460 -0.000 0.000 0.280 257 C C -0.606 174.375 174.990 -0.015 0.000 1.262 257 C CA 0.494 59.645 59.018 0.222 0.000 1.706 257 C CB -0.829 26.957 27.740 0.077 0.000 2.078 257 C HN 0.213 nan 8.230 nan 0.000 0.480 258 P HA -0.054 nan 4.420 nan 0.000 0.225 258 P C 1.263 178.513 177.300 -0.082 0.000 1.156 258 P CA 1.144 64.092 63.100 -0.254 0.000 0.787 258 P CB -0.286 31.198 31.700 -0.359 0.000 0.802 259 E N -0.715 119.323 120.200 -0.269 0.000 2.331 259 E HA -0.143 4.207 4.350 -0.000 0.000 0.199 259 E C 1.090 177.263 176.600 -0.712 0.000 1.008 259 E CA 1.117 57.133 56.400 -0.640 0.000 0.843 259 E CB -0.251 28.716 29.700 -1.222 0.000 0.761 259 E HN 0.207 nan 8.360 nan 0.000 0.507 260 T N 0.833 115.022 114.554 -0.609 0.000 2.788 260 T HA -0.126 4.224 4.350 -0.000 0.000 0.268 260 T C 1.776 176.199 174.700 -0.461 0.000 1.044 260 T CA 0.752 62.467 62.100 -0.642 0.000 1.139 260 T CB -0.118 68.457 68.868 -0.487 0.000 0.867 260 T HN 0.200 nan 8.240 nan 0.000 0.454 261 L N -0.283 120.689 121.223 -0.419 0.000 2.187 261 L HA -0.068 4.272 4.340 -0.000 0.000 0.213 261 L C 1.957 178.463 176.870 -0.607 0.000 1.100 261 L CA 1.277 55.821 54.840 -0.494 0.000 0.765 261 L CB -0.489 41.220 42.059 -0.583 0.000 0.904 261 L HN 0.259 nan 8.230 nan 0.000 0.437 262 F N -1.052 118.845 119.950 -0.088 0.000 2.582 262 F HA 0.069 4.596 4.527 -0.000 0.000 0.290 262 F C 0.834 176.602 175.800 -0.053 0.000 1.115 262 F CA -0.041 57.974 58.000 0.025 0.000 1.445 262 F CB 0.068 39.072 39.000 0.008 0.000 1.126 262 F HN -0.031 nan 8.300 nan 0.000 0.574 263 Q N 0.077 119.785 119.800 -0.154 0.000 2.454 263 Q HA 0.277 4.617 4.340 -0.000 0.000 0.255 263 Q C -2.150 173.674 176.000 -0.292 0.000 1.034 263 Q CA -1.593 54.071 55.803 -0.232 0.000 0.736 263 Q CB 1.606 30.089 28.738 -0.424 0.000 1.210 263 Q HN -0.079 nan 8.270 nan 0.000 0.500 264 P HA -0.132 nan 4.420 nan 0.000 0.229 264 P C 0.759 178.023 177.300 -0.059 0.000 1.160 264 P CA 0.791 63.812 63.100 -0.131 0.000 0.777 264 P CB 0.417 32.058 31.700 -0.098 0.000 0.814 265 S N -1.524 114.179 115.700 0.006 0.000 2.440 265 S HA -0.165 4.304 4.470 -0.000 0.000 0.238 265 S C 1.567 176.262 174.600 0.158 0.000 1.010 265 S CA 0.926 59.173 58.200 0.078 0.000 0.972 265 S CB -1.572 61.689 63.200 0.102 0.000 0.774 265 S HN -0.021 nan 8.310 nan 0.000 0.501 266 F N 2.357 122.223 119.950 -0.140 0.000 2.333 266 F HA 0.189 4.716 4.527 -0.000 0.000 0.300 266 F C 1.642 177.301 175.800 -0.236 0.000 1.083 266 F CA -0.237 57.643 58.000 -0.201 0.000 1.395 266 F CB -0.490 38.269 39.000 -0.401 0.000 1.056 266 F HN 0.387 nan 8.300 nan 0.000 0.529 267 I N -4.206 116.346 120.570 -0.029 0.000 3.658 267 I HA 0.545 4.715 4.170 -0.000 0.000 0.328 267 I C 1.162 177.272 176.117 -0.011 0.000 1.567 267 I CA 0.095 61.365 61.300 -0.050 0.000 1.078 267 I CB 0.220 38.140 38.000 -0.135 0.000 1.267 267 I HN 0.027 nan 8.210 nan 0.000 0.495 268 G N 1.829 110.633 108.800 0.006 0.000 2.203 268 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.263 268 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.263 268 G C 0.102 174.996 174.900 -0.010 0.000 1.012 268 G CA 0.404 45.506 45.100 0.004 0.000 0.749 268 G HN 0.498 nan 8.290 nan 0.000 0.512 269 M N -0.102 119.485 119.600 -0.022 0.000 2.209 269 M HA 0.302 4.782 4.480 -0.000 0.000 0.355 269 M C 0.874 177.159 176.300 -0.025 0.000 1.171 269 M CA -0.508 54.772 55.300 -0.034 0.000 1.069 269 M CB 1.177 33.742 32.600 -0.058 0.000 1.622 269 M HN -0.032 nan 8.290 nan 0.000 0.459 270 E N 0.908 121.094 120.200 -0.023 0.000 2.474 270 E HA 0.034 4.384 4.350 -0.000 0.000 0.194 270 E C 0.660 177.246 176.600 -0.024 0.000 1.041 270 E CA 0.120 56.510 56.400 -0.017 0.000 0.874 270 E CB 0.211 29.904 29.700 -0.012 0.000 0.914 270 E HN 0.745 nan 8.360 nan 0.000 0.498 271 S N 0.552 116.229 115.700 -0.038 0.000 2.580 271 S HA 0.366 4.836 4.470 -0.000 0.000 0.266 271 S C 0.615 175.187 174.600 -0.047 0.000 1.354 271 S CA -0.290 57.882 58.200 -0.047 0.000 1.008 271 S CB 1.339 64.499 63.200 -0.068 0.000 0.898 271 S HN 0.132 nan 8.310 nan 0.000 0.555 272 A N 1.386 124.175 122.820 -0.051 0.000 2.310 272 A HA 0.665 4.985 4.320 -0.000 0.000 0.260 272 A C 0.743 178.276 177.584 -0.085 0.000 1.112 272 A CA -0.168 51.833 52.037 -0.060 0.000 0.804 272 A CB -0.580 18.383 19.000 -0.062 0.000 1.081 272 A HN 1.343 nan 8.150 nan 0.000 0.499 273 G N -1.358 107.375 108.800 -0.111 0.000 2.471 273 G HA2 0.468 4.428 3.960 -0.000 0.000 0.332 273 G HA3 0.468 4.428 3.960 -0.000 0.000 0.332 273 G C 0.660 175.466 174.900 -0.156 0.000 1.176 273 G CA -0.490 44.551 45.100 -0.099 0.000 0.949 273 G HN 0.505 nan 8.290 nan 0.000 0.488 274 I N 0.746 121.262 120.570 -0.090 0.000 2.242 274 I HA -0.384 3.785 4.170 -0.000 0.000 0.242 274 I C 2.811 178.959 176.117 0.053 0.000 0.998 274 I CA 2.546 63.825 61.300 -0.035 0.000 1.283 274 I CB -0.275 37.646 38.000 -0.132 0.000 0.985 274 I HN 0.774 nan 8.210 nan 0.000 0.415 275 H N -0.569 118.623 119.070 0.202 0.000 2.395 275 H HA -0.015 4.541 4.556 -0.000 0.000 0.299 275 H C 1.889 177.316 175.328 0.164 0.000 1.070 275 H CA 1.501 57.675 56.048 0.210 0.000 1.356 275 H CB -0.759 29.151 29.762 0.248 0.000 1.401 275 H HN 0.508 nan 8.280 nan 0.000 0.524 276 E N 0.399 120.185 120.200 -0.690 0.000 2.107 276 E HA -0.071 4.279 4.350 -0.000 0.000 0.191 276 E C 1.950 178.527 176.600 -0.038 0.000 0.982 276 E CA 1.290 57.518 56.400 -0.286 0.000 0.809 276 E CB 0.167 29.675 29.700 -0.320 0.000 0.756 276 E HN 0.446 nan 8.360 nan 0.000 0.459 277 T N 0.232 114.735 114.554 -0.085 0.000 2.857 277 T HA -0.094 4.256 4.350 -0.000 0.000 0.266 277 T C 1.921 176.631 174.700 0.016 0.000 1.048 277 T CA 1.372 63.457 62.100 -0.025 0.000 1.139 277 T CB -0.230 68.603 68.868 -0.058 0.000 0.874 277 T HN 0.150 nan 8.240 nan 0.000 0.455 278 T N 0.967 115.547 114.554 0.044 0.000 2.665 278 T HA -0.165 4.185 4.350 -0.000 0.000 0.268 278 T C 1.566 176.293 174.700 0.045 0.000 1.035 278 T CA 1.548 63.680 62.100 0.055 0.000 1.151 278 T CB -0.481 68.454 68.868 0.112 0.000 0.862 278 T HN 0.505 nan 8.240 nan 0.000 0.438 279 Y N 1.985 122.285 120.300 0.001 0.000 2.163 279 Y HA -0.107 4.443 4.550 -0.000 0.000 0.288 279 Y C 2.143 178.037 175.900 -0.010 0.000 1.136 279 Y CA 1.523 59.636 58.100 0.022 0.000 1.147 279 Y CB -0.547 37.961 38.460 0.081 0.000 0.987 279 Y HN 0.262 nan 8.280 nan 0.000 0.509 280 N N -0.944 117.816 118.700 0.100 0.000 2.223 280 N HA -0.189 4.551 4.740 -0.000 0.000 0.185 280 N C 1.998 177.451 175.510 -0.095 0.000 1.016 280 N CA 1.014 54.065 53.050 0.002 0.000 0.863 280 N CB -0.260 38.264 38.487 0.063 0.000 0.983 280 N HN 0.202 nan 8.380 nan 0.000 0.429 281 S N 0.638 116.285 115.700 -0.088 0.000 2.359 281 S HA -0.042 4.428 4.470 -0.000 0.000 0.224 281 S C 1.825 176.332 174.600 -0.154 0.000 1.035 281 S CA 0.896 59.036 58.200 -0.101 0.000 1.018 281 S CB -0.138 63.009 63.200 -0.087 0.000 0.876 281 S HN 0.224 nan 8.310 nan 0.000 0.448 282 I N 0.307 120.733 120.570 -0.239 0.000 2.202 282 I HA -0.122 4.048 4.170 -0.000 0.000 0.242 282 I C 1.837 177.767 176.117 -0.310 0.000 1.091 282 I CA 1.049 62.148 61.300 -0.335 0.000 1.368 282 I CB -0.185 37.476 38.000 -0.565 0.000 1.058 282 I HN 0.283 nan 8.210 nan 0.000 0.410 283 M N 0.177 119.548 119.600 -0.382 0.000 2.691 283 M HA -0.028 4.452 4.480 -0.000 0.000 0.227 283 M C 1.492 177.722 176.300 -0.117 0.000 1.120 283 M CA 1.090 56.240 55.300 -0.251 0.000 1.034 283 M CB -0.376 32.044 32.600 -0.300 0.000 1.675 283 M HN -0.036 nan 8.290 nan 0.000 0.514 284 K N -1.666 118.678 120.400 -0.095 0.000 2.353 284 K HA 0.187 4.507 4.320 -0.000 0.000 0.195 284 K C -0.081 176.531 176.600 0.019 0.000 1.031 284 K CA -0.024 56.249 56.287 -0.023 0.000 1.079 284 K CB 0.478 32.973 32.500 -0.009 0.000 0.857 284 K HN 0.284 nan 8.250 nan 0.000 0.535 285 C N 1.200 120.485 119.300 -0.023 0.000 2.325 285 C HA 0.190 4.650 4.460 -0.000 0.000 0.370 285 C C 0.406 175.392 174.990 -0.006 0.000 1.217 285 C CA -0.980 58.041 59.018 0.005 0.000 2.254 285 C CB 1.046 28.761 27.740 -0.042 0.000 2.282 285 C HN 0.433 nan 8.230 nan 0.000 0.564 286 D N 0.124 120.520 120.400 -0.008 0.000 2.423 286 D HA 0.063 4.703 4.640 -0.000 0.000 0.238 286 D C 0.859 177.141 176.300 -0.031 0.000 1.142 286 D CA -0.053 53.927 54.000 -0.033 0.000 0.884 286 D CB 0.488 41.248 40.800 -0.068 0.000 1.199 286 D HN 0.317 nan 8.370 nan 0.000 0.438 287 I N 2.179 122.737 120.570 -0.020 0.000 2.208 287 I HA -0.209 3.961 4.170 -0.000 0.000 0.245 287 I C 1.849 177.974 176.117 0.013 0.000 1.097 287 I CA 1.250 62.549 61.300 -0.000 0.000 1.363 287 I CB -0.544 37.458 38.000 0.003 0.000 1.051 287 I HN 0.426 nan 8.210 nan 0.000 0.413 288 D N 0.881 121.279 120.400 -0.003 0.000 2.219 288 D HA -0.054 4.586 4.640 -0.000 0.000 0.205 288 D C 2.200 178.516 176.300 0.026 0.000 0.970 288 D CA 1.565 55.571 54.000 0.009 0.000 0.851 288 D CB -0.009 40.784 40.800 -0.011 0.000 0.943 288 D HN 0.580 nan 8.370 nan 0.000 0.488 289 I N -1.914 118.658 120.570 0.002 0.000 3.603 289 I HA 0.084 4.254 4.170 -0.000 0.000 0.297 289 I C 1.865 178.021 176.117 0.065 0.000 1.269 289 I CA 0.029 61.362 61.300 0.055 0.000 1.361 289 I CB 0.068 38.075 38.000 0.012 0.000 1.063 289 I HN -0.277 nan 8.210 nan 0.000 0.448 290 R N 2.534 123.058 120.500 0.040 0.000 2.152 290 R HA -0.096 4.244 4.340 -0.000 0.000 0.232 290 R C 2.082 178.483 176.300 0.168 0.000 1.117 290 R CA 1.343 57.466 56.100 0.037 0.000 0.981 290 R CB -0.446 29.895 30.300 0.068 0.000 0.870 290 R HN 0.550 nan 8.270 nan 0.000 0.451 291 K N 0.838 121.343 120.400 0.175 0.000 2.211 291 K HA -0.121 4.199 4.320 -0.000 0.000 0.203 291 K C 0.910 177.616 176.600 0.176 0.000 1.050 291 K CA 1.365 57.776 56.287 0.206 0.000 0.945 291 K CB -0.067 32.509 32.500 0.127 0.000 0.732 291 K HN 0.044 nan 8.250 nan 0.000 0.451 292 D N 1.371 121.849 120.400 0.130 0.000 2.084 292 D HA -0.073 4.566 4.640 -0.000 0.000 0.196 292 D C 2.087 178.433 176.300 0.078 0.000 0.985 292 D CA 0.809 54.872 54.000 0.104 0.000 0.826 292 D CB -0.125 40.750 40.800 0.125 0.000 0.978 292 D HN 0.035 nan 8.370 nan 0.000 0.456 293 L N 0.373 121.619 121.223 0.039 0.000 2.043 293 L HA -0.205 4.135 4.340 -0.000 0.000 0.212 293 L C 2.322 179.172 176.870 -0.034 0.000 1.075 293 L CA 1.394 56.212 54.840 -0.038 0.000 0.752 293 L CB -1.216 40.765 42.059 -0.131 0.000 0.891 293 L HN 0.144 nan 8.230 nan 0.000 0.432 294 Y N -0.742 119.579 120.300 0.036 0.000 2.293 294 Y HA -0.077 4.473 4.550 -0.000 0.000 0.291 294 Y C 2.274 178.196 175.900 0.038 0.000 1.137 294 Y CA 0.954 59.078 58.100 0.041 0.000 1.202 294 Y CB -0.526 37.960 38.460 0.044 0.000 0.990 294 Y HN 0.148 nan 8.280 nan 0.000 0.537 295 A N -0.748 122.185 122.820 0.189 0.000 2.337 295 A HA 0.135 4.455 4.320 -0.000 0.000 0.227 295 A C 0.391 178.021 177.584 0.077 0.000 1.259 295 A CA 0.134 52.241 52.037 0.116 0.000 0.870 295 A CB -0.376 18.677 19.000 0.089 0.000 0.927 295 A HN 0.356 nan 8.150 nan 0.000 0.497 296 N N 0.531 119.273 118.700 0.069 0.000 2.673 296 N HA 0.068 4.808 4.740 -0.000 0.000 0.265 296 N C -1.474 174.054 175.510 0.031 0.000 1.709 296 N CA -0.149 52.925 53.050 0.040 0.000 0.792 296 N CB 0.390 38.892 38.487 0.025 0.000 1.286 296 N HN 0.305 nan 8.380 nan 0.000 0.506 297 N N 0.583 119.310 118.700 0.044 0.000 2.469 297 N HA 0.215 4.955 4.740 -0.000 0.000 0.239 297 N C -0.745 174.785 175.510 0.034 0.000 1.053 297 N CA -0.121 52.953 53.050 0.040 0.000 0.937 297 N CB 0.949 39.477 38.487 0.068 0.000 1.163 297 N HN 0.005 nan 8.380 nan 0.000 0.509 298 V N 3.949 123.876 119.914 0.022 0.000 2.481 298 V HA 0.354 4.474 4.120 -0.000 0.000 0.286 298 V C 0.180 176.286 176.094 0.019 0.000 1.042 298 V CA -0.487 61.823 62.300 0.017 0.000 0.928 298 V CB 1.415 33.245 31.823 0.010 0.000 0.986 298 V HN 0.648 nan 8.190 nan 0.000 0.462 299 M N 4.642 124.253 119.600 0.018 0.000 2.336 299 M HA 0.577 5.057 4.480 -0.000 0.000 0.342 299 M C -0.200 176.103 176.300 0.005 0.000 1.128 299 M CA 0.287 55.596 55.300 0.017 0.000 1.016 299 M CB 1.837 34.450 32.600 0.021 0.000 1.665 299 M HN 0.840 nan 8.290 nan 0.000 0.445 300 S N 2.142 117.845 115.700 0.005 0.000 2.579 300 S HA 1.016 5.486 4.470 -0.000 0.000 0.272 300 S C -0.520 174.074 174.600 -0.010 0.000 1.141 300 S CA -0.266 57.933 58.200 -0.003 0.000 0.843 300 S CB 1.878 65.086 63.200 0.013 0.000 1.122 300 S HN 1.409 nan 8.310 nan 0.000 0.468 301 G N -0.183 108.600 108.800 -0.029 0.000 2.640 301 G HA2 0.406 4.366 3.960 -0.000 0.000 0.686 301 G HA3 0.406 4.366 3.960 -0.000 0.000 0.686 301 G C 0.625 175.470 174.900 -0.092 0.000 1.229 301 G CA -0.087 44.990 45.100 -0.038 0.000 0.796 301 G HN 1.665 nan 8.290 nan 0.000 0.654 302 G N -0.310 108.429 108.800 -0.102 0.000 2.469 302 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.219 302 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.219 302 G C 1.738 176.505 174.900 -0.222 0.000 1.150 302 G CA 2.358 47.366 45.100 -0.153 0.000 0.763 302 G HN 1.324 nan 8.290 nan 0.000 0.561 303 T N 0.533 114.981 114.554 -0.176 0.000 3.118 303 T HA -0.003 4.347 4.350 -0.000 0.000 0.260 303 T C 2.374 176.920 174.700 -0.257 0.000 1.139 303 T CA 1.549 63.504 62.100 -0.240 0.000 1.085 303 T CB -0.218 68.626 68.868 -0.040 0.000 0.934 303 T HN 0.560 nan 8.240 nan 0.000 0.518 304 T N -0.822 113.635 114.554 -0.161 0.000 3.188 304 T HA 0.219 4.568 4.350 -0.000 0.000 0.250 304 T C 1.614 176.246 174.700 -0.113 0.000 1.077 304 T CA -0.139 61.917 62.100 -0.073 0.000 0.967 304 T CB -0.246 68.607 68.868 -0.025 0.000 1.006 304 T HN 0.115 nan 8.240 nan 0.000 0.552 305 M N 0.264 119.706 119.600 -0.263 0.000 2.514 305 M HA 0.218 4.698 4.480 -0.000 0.000 0.258 305 M C -0.327 175.871 176.300 -0.171 0.000 1.119 305 M CA 0.094 55.265 55.300 -0.215 0.000 1.111 305 M CB -0.717 31.738 32.600 -0.241 0.000 1.390 305 M HN 0.279 nan 8.290 nan 0.000 0.475 306 Y N 2.157 122.460 120.300 0.006 0.000 2.846 306 Y HA -0.006 4.544 4.550 -0.000 0.000 0.352 306 Y C -1.785 174.088 175.900 -0.044 0.000 1.298 306 Y CA -1.713 56.401 58.100 0.022 0.000 1.634 306 Y CB -1.362 37.148 38.460 0.084 0.000 1.214 306 Y HN 0.106 nan 8.280 nan 0.000 0.529 307 P HA 0.009 nan 4.420 nan 0.000 0.264 307 P C 0.814 178.023 177.300 -0.153 0.000 1.179 307 P CA 1.593 64.587 63.100 -0.176 0.000 0.763 307 P CB 0.541 31.986 31.700 -0.425 0.000 0.806 308 G N 2.301 111.031 108.800 -0.117 0.000 2.143 308 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.248 308 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.248 308 G C 0.715 175.592 174.900 -0.039 0.000 0.991 308 G CA 0.255 45.292 45.100 -0.105 0.000 0.689 308 G HN 0.586 nan 8.290 nan 0.000 0.522 309 I N -0.091 120.507 120.570 0.047 0.000 2.406 309 I HA 0.272 4.441 4.170 -0.000 0.000 0.249 309 I C 2.711 178.903 176.117 0.125 0.000 1.122 309 I CA 2.050 63.444 61.300 0.157 0.000 1.431 309 I CB -0.108 38.006 38.000 0.189 0.000 1.087 309 I HN 0.307 nan 8.210 nan 0.000 0.424 310 A N 0.312 123.165 122.820 0.055 0.000 1.872 310 A HA -0.186 4.134 4.320 -0.000 0.000 0.214 310 A C 1.987 179.576 177.584 0.008 0.000 1.187 310 A CA 1.859 53.919 52.037 0.039 0.000 0.614 310 A CB -0.745 18.264 19.000 0.015 0.000 0.826 310 A HN 0.444 nan 8.150 nan 0.000 0.442 311 D N -0.523 119.857 120.400 -0.033 0.000 2.104 311 D HA -0.146 4.494 4.640 -0.000 0.000 0.194 311 D C 2.107 178.345 176.300 -0.103 0.000 0.994 311 D CA 0.883 54.842 54.000 -0.067 0.000 0.830 311 D CB -0.327 40.417 40.800 -0.092 0.000 0.959 311 D HN 0.180 nan 8.370 nan 0.000 0.452 312 R N 0.214 120.628 120.500 -0.143 0.000 2.073 312 R HA -0.046 4.294 4.340 -0.000 0.000 0.234 312 R C 2.149 178.335 176.300 -0.190 0.000 1.134 312 R CA 0.695 56.636 56.100 -0.265 0.000 0.952 312 R CB -0.422 29.639 30.300 -0.399 0.000 0.850 312 R HN 0.200 nan 8.270 nan 0.000 0.433 313 M N 0.605 120.198 119.600 -0.012 0.000 2.229 313 M HA -0.137 4.343 4.480 -0.000 0.000 0.264 313 M C 2.063 178.396 176.300 0.054 0.000 1.063 313 M CA 1.280 56.633 55.300 0.089 0.000 1.114 313 M CB -0.681 32.026 32.600 0.178 0.000 1.387 313 M HN 0.094 nan 8.290 nan 0.000 0.420 314 Q N 0.382 120.192 119.800 0.016 0.000 2.030 314 Q HA -0.169 4.171 4.340 -0.000 0.000 0.204 314 Q C 1.921 177.915 176.000 -0.009 0.000 0.986 314 Q CA 1.400 57.211 55.803 0.012 0.000 0.843 314 Q CB -0.091 28.641 28.738 -0.010 0.000 0.904 314 Q HN 0.284 nan 8.270 nan 0.000 0.420 315 K N 0.433 120.800 120.400 -0.056 0.000 2.296 315 K HA -0.028 4.292 4.320 -0.000 0.000 0.200 315 K C 1.806 178.352 176.600 -0.089 0.000 1.048 315 K CA 0.367 56.608 56.287 -0.078 0.000 0.966 315 K CB 0.175 32.608 32.500 -0.113 0.000 0.754 315 K HN 0.198 nan 8.250 nan 0.000 0.466 316 E N 0.721 120.861 120.200 -0.100 0.000 2.072 316 E HA -0.094 4.256 4.350 -0.000 0.000 0.190 316 E C 1.997 178.614 176.600 0.029 0.000 0.982 316 E CA 0.967 57.303 56.400 -0.108 0.000 0.803 316 E CB 0.054 29.648 29.700 -0.176 0.000 0.755 316 E HN 0.445 nan 8.360 nan 0.000 0.453 317 I N -1.170 119.457 120.570 0.096 0.000 3.030 317 I HA -0.039 4.131 4.170 -0.000 0.000 0.270 317 I C 2.191 178.364 176.117 0.092 0.000 1.211 317 I CA 0.940 62.339 61.300 0.164 0.000 1.479 317 I CB -0.527 37.643 38.000 0.283 0.000 1.105 317 I HN -0.146 nan 8.210 nan 0.000 0.447 318 T N 0.929 115.501 114.554 0.030 0.000 2.684 318 T HA -0.111 4.238 4.350 -0.000 0.000 0.267 318 T C 1.930 176.610 174.700 -0.034 0.000 1.036 318 T CA 1.379 63.467 62.100 -0.019 0.000 1.148 318 T CB -0.795 68.055 68.868 -0.030 0.000 0.863 318 T HN 0.464 nan 8.240 nan 0.000 0.436 319 A N 0.034 122.833 122.820 -0.035 0.000 2.255 319 A HA 0.480 4.800 4.320 -0.000 0.000 0.206 319 A C 1.991 179.539 177.584 -0.060 0.000 1.193 319 A CA 0.310 52.318 52.037 -0.048 0.000 0.794 319 A CB -0.701 18.265 19.000 -0.057 0.000 0.794 319 A HN 0.581 nan 8.150 nan 0.000 0.481 320 L N -2.185 119.003 121.223 -0.059 0.000 2.803 320 L HA 0.349 4.689 4.340 -0.000 0.000 0.246 320 L C 1.171 178.017 176.870 -0.040 0.000 1.100 320 L CA 0.223 54.966 54.840 -0.162 0.000 0.919 320 L CB 0.252 42.089 42.059 -0.370 0.000 1.285 320 L HN 0.350 nan 8.230 nan 0.000 0.522 321 A N 0.886 123.737 122.820 0.052 0.000 2.340 321 A HA 0.514 4.833 4.320 -0.000 0.000 0.268 321 A C -2.323 175.227 177.584 -0.057 0.000 1.100 321 A CA -1.078 50.968 52.037 0.014 0.000 0.803 321 A CB -0.329 18.461 19.000 -0.350 0.000 1.043 321 A HN -0.029 nan 8.150 nan 0.000 0.488 322 P HA 0.117 nan 4.420 nan 0.000 0.263 322 P C 0.631 177.885 177.300 -0.075 0.000 1.195 322 P CA 0.174 63.252 63.100 -0.036 0.000 0.762 322 P CB 0.712 32.408 31.700 -0.007 0.000 0.799 323 S N 1.426 117.095 115.700 -0.051 0.000 2.462 323 S HA -0.146 4.324 4.470 -0.000 0.000 0.243 323 S C 1.579 176.148 174.600 -0.051 0.000 1.003 323 S CA 1.770 59.938 58.200 -0.053 0.000 0.970 323 S CB -0.966 62.214 63.200 -0.035 0.000 0.762 323 S HN 0.690 nan 8.310 nan 0.000 0.510 324 T N -0.992 113.535 114.554 -0.045 0.000 3.098 324 T HA 0.152 4.502 4.350 -0.000 0.000 0.266 324 T C 0.413 175.085 174.700 -0.046 0.000 1.145 324 T CA 0.370 62.450 62.100 -0.033 0.000 1.092 324 T CB -0.258 68.600 68.868 -0.017 0.000 0.908 324 T HN 0.168 nan 8.240 nan 0.000 0.526 325 M N 1.630 121.175 119.600 -0.091 0.000 2.409 325 M HA 0.449 4.928 4.480 -0.000 0.000 0.329 325 M C -0.341 175.898 176.300 -0.101 0.000 1.180 325 M CA -0.906 54.317 55.300 -0.128 0.000 1.053 325 M CB 1.587 33.995 32.600 -0.320 0.000 1.586 325 M HN -0.048 nan 8.290 nan 0.000 0.461 326 K N 3.173 123.543 120.400 -0.051 0.000 2.213 326 K HA 0.492 4.812 4.320 -0.000 0.000 0.270 326 K C -1.458 175.151 176.600 0.015 0.000 1.002 326 K CA -0.561 55.718 56.287 -0.013 0.000 0.868 326 K CB 0.680 33.191 32.500 0.018 0.000 1.093 326 K HN 0.581 nan 8.250 nan 0.000 0.454 327 I N 3.747 124.325 120.570 0.012 0.000 2.488 327 I HA 0.338 4.508 4.170 -0.000 0.000 0.299 327 I C -0.521 175.641 176.117 0.074 0.000 0.984 327 I CA -0.168 61.175 61.300 0.072 0.000 1.250 327 I CB 1.459 39.480 38.000 0.036 0.000 1.389 327 I HN 0.575 nan 8.210 nan 0.000 0.488 328 K N 6.413 126.871 120.400 0.097 0.000 2.635 328 K HA 0.392 4.712 4.320 -0.000 0.000 0.266 328 K C -1.882 174.758 176.600 0.065 0.000 1.033 328 K CA -0.462 55.864 56.287 0.065 0.000 0.919 328 K CB 0.870 33.401 32.500 0.052 0.000 1.289 328 K HN 0.338 nan 8.250 nan 0.000 0.463 329 I N 6.057 126.659 120.570 0.054 0.000 2.282 329 I HA 0.249 4.418 4.170 -0.000 0.000 0.290 329 I C -0.051 176.086 176.117 0.033 0.000 1.090 329 I CA -0.742 60.589 61.300 0.051 0.000 1.231 329 I CB -0.017 38.017 38.000 0.056 0.000 1.434 329 I HN 0.472 nan 8.210 nan 0.000 0.487 330 I N 5.286 125.873 120.570 0.028 0.000 2.371 330 I HA 0.443 4.613 4.170 -0.000 0.000 0.290 330 I C 0.652 176.777 176.117 0.013 0.000 1.028 330 I CA 0.165 61.474 61.300 0.015 0.000 1.345 330 I CB 1.332 39.338 38.000 0.010 0.000 1.407 330 I HN 0.656 nan 8.210 nan 0.000 0.501 331 A N 7.737 130.560 122.820 0.006 0.000 2.702 331 A HA 0.747 5.067 4.320 -0.000 0.000 0.305 331 A C -2.549 175.029 177.584 -0.011 0.000 1.213 331 A CA -1.222 50.815 52.037 -0.001 0.000 0.745 331 A CB -0.186 18.815 19.000 0.001 0.000 1.161 331 A HN 0.459 nan 8.150 nan 0.000 0.445 332 P HA 0.275 nan 4.420 nan 0.000 0.274 332 P C -1.734 175.551 177.300 -0.026 0.000 1.246 332 P CA -1.229 61.862 63.100 -0.016 0.000 0.795 332 P CB 0.838 32.531 31.700 -0.012 0.000 1.006 333 P HA -0.119 nan 4.420 nan 0.000 0.218 333 P C 0.405 177.676 177.300 -0.048 0.000 1.152 333 P CA 1.476 64.556 63.100 -0.033 0.000 0.826 333 P CB 0.120 31.808 31.700 -0.019 0.000 0.790 334 E N 0.669 120.852 120.200 -0.028 0.000 2.494 334 E HA -0.074 4.276 4.350 -0.000 0.000 0.193 334 E C 1.903 178.456 176.600 -0.079 0.000 1.074 334 E CA 0.068 56.448 56.400 -0.034 0.000 0.867 334 E CB -1.133 28.597 29.700 0.050 0.000 0.924 334 E HN 0.410 nan 8.360 nan 0.000 0.502 335 R N 2.334 122.789 120.500 -0.075 0.000 2.204 335 R HA -0.297 4.043 4.340 -0.000 0.000 0.253 335 R C 1.550 177.776 176.300 -0.123 0.000 1.172 335 R CA 1.909 57.965 56.100 -0.072 0.000 0.994 335 R CB -0.781 29.482 30.300 -0.061 0.000 0.874 335 R HN 0.367 nan 8.270 nan 0.000 0.462 336 K N -0.610 119.635 120.400 -0.259 0.000 2.360 336 K HA -0.126 4.194 4.320 -0.000 0.000 0.201 336 K C 0.185 176.559 176.600 -0.375 0.000 1.046 336 K CA 1.182 57.253 56.287 -0.360 0.000 0.945 336 K CB -0.004 32.180 32.500 -0.527 0.000 0.750 336 K HN 0.321 nan 8.250 nan 0.000 0.464 337 Y N 0.778 121.098 120.300 0.032 0.000 2.696 337 Y HA 0.352 4.901 4.550 -0.000 0.000 0.260 337 Y C 1.497 177.478 175.900 0.135 0.000 1.165 337 Y CA -1.361 56.793 58.100 0.091 0.000 1.189 337 Y CB 0.414 38.922 38.460 0.079 0.000 1.180 337 Y HN -0.005 nan 8.280 nan 0.000 0.538 338 S N 0.024 115.818 115.700 0.157 0.000 2.359 338 S HA -0.192 4.278 4.470 -0.000 0.000 0.223 338 S C 2.247 176.925 174.600 0.129 0.000 1.039 338 S CA 1.915 60.185 58.200 0.116 0.000 1.042 338 S CB -0.437 62.797 63.200 0.056 0.000 0.915 338 S HN 0.298 nan 8.310 nan 0.000 0.439 339 V N -0.039 119.954 119.914 0.133 0.000 2.250 339 V HA -0.259 3.861 4.120 -0.000 0.000 0.250 339 V C 1.836 178.003 176.094 0.122 0.000 1.060 339 V CA 2.231 64.599 62.300 0.113 0.000 1.030 339 V CB -0.729 31.165 31.823 0.119 0.000 0.643 339 V HN 0.709 nan 8.190 nan 0.000 0.445 340 W N 0.079 121.418 121.300 0.065 0.000 2.381 340 W HA -0.092 4.568 4.660 -0.000 0.000 0.301 340 W C 2.249 178.785 176.519 0.029 0.000 1.205 340 W CA 1.550 58.917 57.345 0.037 0.000 1.285 340 W CB -0.125 29.351 29.460 0.026 0.000 1.133 340 W HN 0.176 nan 8.180 nan 0.000 0.521 341 I N 0.215 120.931 120.570 0.243 0.000 2.315 341 I HA -0.161 4.009 4.170 -0.000 0.000 0.248 341 I C 2.616 178.701 176.117 -0.053 0.000 1.117 341 I CA 1.444 62.828 61.300 0.139 0.000 1.404 341 I CB -1.175 36.954 38.000 0.216 0.000 1.071 341 I HN 0.133 nan 8.210 nan 0.000 0.419 342 G N 0.461 109.248 108.800 -0.022 0.000 2.432 342 G HA2 -0.178 3.781 3.960 -0.000 0.000 0.219 342 G HA3 -0.178 3.781 3.960 -0.000 0.000 0.219 342 G C 1.685 176.560 174.900 -0.041 0.000 1.135 342 G CA 0.841 45.949 45.100 0.014 0.000 0.767 342 G HN 0.502 nan 8.290 nan 0.000 0.550 343 G N 0.105 108.778 108.800 -0.211 0.000 2.408 343 G HA2 -0.101 3.858 3.960 -0.000 0.000 0.215 343 G HA3 -0.101 3.858 3.960 -0.000 0.000 0.215 343 G C 2.016 176.655 174.900 -0.435 0.000 1.156 343 G CA 1.321 46.216 45.100 -0.342 0.000 0.793 343 G HN 0.443 nan 8.290 nan 0.000 0.535 344 S N 0.047 115.415 115.700 -0.554 0.000 2.368 344 S HA -0.056 4.414 4.470 -0.000 0.000 0.225 344 S C 2.366 176.836 174.600 -0.217 0.000 1.030 344 S CA 1.004 58.925 58.200 -0.465 0.000 0.999 344 S CB -0.245 62.653 63.200 -0.503 0.000 0.844 344 S HN 0.357 nan 8.310 nan 0.000 0.459 345 I N 0.823 121.302 120.570 -0.153 0.000 2.090 345 I HA -0.158 4.011 4.170 -0.000 0.000 0.236 345 I C 2.320 178.401 176.117 -0.060 0.000 1.064 345 I CA 1.106 62.367 61.300 -0.065 0.000 1.324 345 I CB -0.399 37.564 38.000 -0.062 0.000 1.044 345 I HN 0.317 nan 8.210 nan 0.000 0.399 346 L N 1.107 122.290 121.223 -0.067 0.000 2.013 346 L HA -0.220 4.120 4.340 -0.000 0.000 0.212 346 L C 2.379 178.873 176.870 -0.628 0.000 1.073 346 L CA 2.370 57.031 54.840 -0.299 0.000 0.753 346 L CB -0.695 41.084 42.059 -0.468 0.000 0.890 346 L HN 0.229 nan 8.230 nan 0.000 0.432 347 A N -1.470 120.977 122.820 -0.623 0.000 2.067 347 A HA -0.066 4.253 4.320 -0.000 0.000 0.217 347 A C 2.323 179.869 177.584 -0.063 0.000 1.156 347 A CA 1.227 52.938 52.037 -0.545 0.000 0.683 347 A CB -0.751 18.093 19.000 -0.260 0.000 0.808 347 A HN 0.647 nan 8.150 nan 0.000 0.455 348 S N -0.824 114.843 115.700 -0.055 0.000 2.501 348 S HA 0.211 4.681 4.470 -0.000 0.000 0.220 348 S C 0.723 175.358 174.600 0.059 0.000 0.997 348 S CA -0.300 57.928 58.200 0.046 0.000 0.919 348 S CB -0.367 62.851 63.200 0.029 0.000 0.778 348 S HN 0.279 nan 8.310 nan 0.000 0.523 349 L N 3.083 124.319 121.223 0.022 0.000 2.514 349 L HA 0.108 4.448 4.340 -0.000 0.000 0.280 349 L C 1.345 178.276 176.870 0.102 0.000 1.223 349 L CA 0.453 55.325 54.840 0.053 0.000 0.864 349 L CB 0.345 42.426 42.059 0.037 0.000 1.118 349 L HN 0.354 nan 8.230 nan 0.000 0.494 350 S N 1.591 117.337 115.700 0.077 0.000 2.383 350 S HA -0.158 4.312 4.470 -0.000 0.000 0.229 350 S C 1.422 176.063 174.600 0.069 0.000 1.030 350 S CA 1.886 60.127 58.200 0.070 0.000 1.002 350 S CB -0.277 62.951 63.200 0.048 0.000 0.829 350 S HN 0.873 nan 8.310 nan 0.000 0.467 351 T N -0.760 113.832 114.554 0.063 0.000 3.107 351 T HA 0.257 4.607 4.350 -0.000 0.000 0.249 351 T C 1.064 175.773 174.700 0.015 0.000 1.096 351 T CA -0.138 61.983 62.100 0.034 0.000 1.012 351 T CB -0.306 68.571 68.868 0.016 0.000 0.977 351 T HN 0.336 nan 8.240 nan 0.000 0.527 352 F N 1.815 121.685 119.950 -0.133 0.000 2.615 352 F HA 0.222 4.749 4.527 -0.000 0.000 0.297 352 F C 2.403 178.040 175.800 -0.273 0.000 1.124 352 F CA 0.111 57.936 58.000 -0.291 0.000 1.451 352 F CB -0.117 38.644 39.000 -0.398 0.000 1.103 352 F HN 0.025 nan 8.300 nan 0.000 0.569 353 Q N 0.699 120.487 119.800 -0.019 0.000 2.112 353 Q HA -0.223 4.116 4.340 -0.000 0.000 0.206 353 Q C 1.775 177.780 176.000 0.009 0.000 0.987 353 Q CA 1.874 57.772 55.803 0.159 0.000 0.858 353 Q CB -0.254 28.584 28.738 0.167 0.000 0.905 353 Q HN 0.541 nan 8.270 nan 0.000 0.420 354 Q N -0.987 118.746 119.800 -0.112 0.000 2.515 354 Q HA -0.068 4.272 4.340 -0.000 0.000 0.212 354 Q C 1.075 176.941 176.000 -0.224 0.000 0.970 354 Q CA 0.594 56.328 55.803 -0.116 0.000 0.941 354 Q CB -0.175 28.514 28.738 -0.082 0.000 0.998 354 Q HN 0.355 nan 8.270 nan 0.000 0.518 355 M N -1.313 117.966 119.600 -0.535 0.000 2.382 355 M HA 0.197 4.676 4.480 -0.000 0.000 0.247 355 M C -0.436 175.573 176.300 -0.484 0.000 1.104 355 M CA -0.165 54.795 55.300 -0.567 0.000 1.030 355 M CB 0.175 32.281 32.600 -0.825 0.000 1.424 355 M HN 0.079 nan 8.290 nan 0.000 0.486 356 W N 1.955 122.963 121.300 -0.486 0.000 2.443 356 W HA 0.012 4.672 4.660 -0.000 0.000 0.335 356 W C -0.050 176.491 176.519 0.035 0.000 1.382 356 W CA -0.543 56.709 57.345 -0.154 0.000 1.305 356 W CB 0.077 29.484 29.460 -0.088 0.000 1.283 356 W HN -0.054 nan 8.180 nan 0.000 0.567 357 I N 4.679 125.524 120.570 0.459 0.000 2.436 357 I HA 0.009 4.179 4.170 -0.000 0.000 0.289 357 I C 1.036 177.400 176.117 0.413 0.000 1.083 357 I CA -0.282 61.241 61.300 0.372 0.000 1.372 357 I CB -0.739 37.500 38.000 0.399 0.000 1.408 357 I HN 0.327 nan 8.210 nan 0.000 0.516 358 T N 3.245 117.919 114.554 0.200 0.000 2.918 358 T HA 0.310 4.660 4.350 -0.000 0.000 0.283 358 T C 1.195 175.806 174.700 -0.149 0.000 1.001 358 T CA -0.832 61.328 62.100 0.100 0.000 1.041 358 T CB 1.362 70.255 68.868 0.042 0.000 1.028 358 T HN 0.521 nan 8.240 nan 0.000 0.511 359 K N 0.561 120.817 120.400 -0.239 0.000 2.228 359 K HA -0.211 4.109 4.320 -0.000 0.000 0.205 359 K C 2.040 178.528 176.600 -0.187 0.000 1.045 359 K CA 1.296 57.358 56.287 -0.375 0.000 0.931 359 K CB -0.558 31.859 32.500 -0.138 0.000 0.727 359 K HN 0.572 nan 8.250 nan 0.000 0.458 360 Q N 1.153 120.891 119.800 -0.103 0.000 1.967 360 Q HA -0.178 4.162 4.340 -0.000 0.000 0.202 360 Q C 1.950 177.908 176.000 -0.070 0.000 0.985 360 Q CA 1.975 57.738 55.803 -0.067 0.000 0.839 360 Q CB -0.207 28.508 28.738 -0.038 0.000 0.906 360 Q HN 0.494 nan 8.270 nan 0.000 0.423 361 E N -0.372 119.800 120.200 -0.046 0.000 2.086 361 E HA -0.234 4.116 4.350 -0.000 0.000 0.200 361 E C 1.769 178.353 176.600 -0.027 0.000 1.012 361 E CA 1.852 58.242 56.400 -0.018 0.000 0.812 361 E CB -0.436 29.286 29.700 0.035 0.000 0.743 361 E HN 0.377 nan 8.360 nan 0.000 0.453 362 Y N 1.678 121.824 120.300 -0.257 0.000 2.109 362 Y HA -0.208 4.342 4.550 -0.000 0.000 0.285 362 Y C 1.774 177.563 175.900 -0.184 0.000 1.131 362 Y CA 1.861 59.794 58.100 -0.278 0.000 1.121 362 Y CB -0.334 37.723 38.460 -0.672 0.000 0.987 362 Y HN 0.010 nan 8.280 nan 0.000 0.495 363 D N 0.064 120.301 120.400 -0.271 0.000 2.271 363 D HA -0.182 4.457 4.640 -0.000 0.000 0.207 363 D C 1.737 177.899 176.300 -0.230 0.000 0.983 363 D CA 1.681 55.516 54.000 -0.276 0.000 0.878 363 D CB -0.084 40.638 40.800 -0.131 0.000 0.920 363 D HN 0.622 nan 8.370 nan 0.000 0.479 364 E N -0.517 119.578 120.200 -0.175 0.000 2.216 364 E HA 0.147 4.497 4.350 -0.000 0.000 0.192 364 E C 1.621 178.149 176.600 -0.120 0.000 0.973 364 E CA 0.369 56.695 56.400 -0.123 0.000 0.851 364 E CB 0.400 30.053 29.700 -0.078 0.000 0.804 364 E HN 0.135 nan 8.360 nan 0.000 0.477 365 A N 0.561 123.305 122.820 -0.126 0.000 2.382 365 A HA 0.487 4.807 4.320 -0.000 0.000 0.228 365 A C 0.951 178.484 177.584 -0.086 0.000 1.217 365 A CA 0.543 52.535 52.037 -0.076 0.000 0.923 365 A CB 0.295 19.287 19.000 -0.013 0.000 0.979 365 A HN 0.233 nan 8.150 nan 0.000 0.515 366 G N -0.360 108.309 108.800 -0.219 0.000 2.829 366 G HA2 -0.140 3.819 3.960 -0.000 0.000 0.628 366 G HA3 -0.140 3.819 3.960 -0.000 0.000 0.628 366 G C -1.606 173.332 174.900 0.064 0.000 1.412 366 G CA -0.269 44.698 45.100 -0.223 0.000 0.864 366 G HN 0.059 nan 8.290 nan 0.000 0.544 367 P HA -0.004 nan 4.420 nan 0.000 0.223 367 P C 2.014 179.470 177.300 0.261 0.000 1.144 367 P CA 1.572 64.922 63.100 0.416 0.000 0.783 367 P CB 0.048 31.930 31.700 0.303 0.000 0.771 368 S N -0.641 115.167 115.700 0.180 0.000 2.374 368 S HA -0.217 4.253 4.470 -0.000 0.000 0.227 368 S C 1.740 176.445 174.600 0.175 0.000 1.037 368 S CA 1.125 59.428 58.200 0.172 0.000 1.024 368 S CB -1.038 62.225 63.200 0.106 0.000 0.861 368 S HN 0.048 nan 8.310 nan 0.000 0.456 369 I N 0.942 121.606 120.570 0.156 0.000 2.113 369 I HA -0.156 4.014 4.170 -0.000 0.000 0.242 369 I C 2.177 178.372 176.117 0.130 0.000 1.057 369 I CA 1.611 62.990 61.300 0.133 0.000 1.314 369 I CB -0.596 37.494 38.000 0.150 0.000 1.022 369 I HN 0.230 nan 8.210 nan 0.000 0.408 370 V N -0.491 119.529 119.914 0.176 0.000 2.951 370 V HA -0.192 3.928 4.120 -0.000 0.000 0.255 370 V C 2.451 178.585 176.094 0.067 0.000 1.088 370 V CA 1.652 64.028 62.300 0.126 0.000 1.109 370 V CB -0.885 31.038 31.823 0.166 0.000 0.724 370 V HN 0.724 nan 8.190 nan 0.000 0.471 371 H N 1.495 120.598 119.070 0.055 0.000 2.457 371 H HA -0.015 4.541 4.556 -0.000 0.000 0.297 371 H C 1.399 176.738 175.328 0.020 0.000 1.092 371 H CA 1.546 57.615 56.048 0.035 0.000 1.309 371 H CB -0.165 29.626 29.762 0.049 0.000 1.382 371 H HN 0.583 nan 8.280 nan 0.000 0.535 372 R N 0.000 120.337 120.500 -0.272 0.000 2.786 372 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 372 R CA 0.000 55.959 56.100 -0.234 0.000 0.921 372 R CB 0.000 30.189 30.300 -0.185 0.000 0.687 372 R HN 0.000 nan 8.270 nan 0.000 0.535