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 1m8q_1_W 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 4.114 4.350 -0.001 0.000 0.222 2 E C 1.032 177.578 176.600 -0.089 0.000 1.072 2 E CA 2.707 59.070 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 0.669 nan 8.360 nan 0.000 0.467 3 D N -2.151 118.212 120.400 -0.062 0.000 2.520 3 D HA 0.013 4.652 4.640 -0.001 0.000 0.223 3 D C 1.304 177.616 176.300 0.020 0.000 1.186 3 D CA 0.139 54.100 54.000 -0.064 0.000 0.821 3 D CB -0.486 40.228 40.800 -0.144 0.000 1.072 3 D HN 0.201 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 -0.001 0.000 0.194 4 E C 1.354 178.001 176.600 0.079 0.000 0.994 4 E CA 2.191 58.632 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 0.404 nan 8.360 nan 0.000 0.453 5 T N -1.970 112.618 114.554 0.056 0.000 2.851 5 T HA -0.035 4.315 4.350 -0.001 0.000 0.262 5 T C 1.971 176.766 174.700 0.158 0.000 1.043 5 T CA 1.447 63.585 62.100 0.063 0.000 1.140 5 T CB -0.629 68.241 68.868 0.003 0.000 0.872 5 T HN 0.019 nan 8.240 nan 0.000 0.446 6 T N 2.220 116.858 114.554 0.139 0.000 3.035 6 T HA 0.385 4.735 4.350 -0.001 0.000 0.268 6 T C 1.033 175.915 174.700 0.304 0.000 1.109 6 T CA 0.506 62.734 62.100 0.213 0.000 1.119 6 T CB -0.460 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 1.750 124.691 122.820 0.202 0.000 2.409 7 A HA 0.578 4.897 4.320 -0.001 0.000 0.262 7 A C 0.060 177.756 177.584 0.188 0.000 1.113 7 A CA -0.394 51.744 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 2.377 123.660 121.223 0.099 0.000 2.344 8 L HA 0.634 4.973 4.340 -0.001 0.000 0.272 8 L C -0.658 176.217 176.870 0.009 0.000 1.035 8 L CA -0.898 53.928 54.840 -0.023 0.000 0.807 8 L CB 1.701 43.705 42.059 -0.092 0.000 1.237 8 L HN 0.388 nan 8.230 nan 0.000 0.442 9 V N 1.280 121.186 119.914 -0.014 0.000 2.482 9 V HA 0.239 4.359 4.120 -0.001 0.000 0.295 9 V C -0.810 175.362 176.094 0.130 0.000 1.026 9 V CA -0.549 61.706 62.300 -0.077 0.000 0.856 9 V CB 1.911 33.409 31.823 -0.541 0.000 1.001 9 V HN 0.895 nan 8.190 nan 0.000 0.424 10 C N 4.422 123.775 119.300 0.088 0.000 2.316 10 C HA 0.653 5.112 4.460 -0.001 0.000 0.324 10 C C -0.522 174.557 174.990 0.148 0.000 1.226 10 C CA -0.459 58.645 59.018 0.142 0.000 1.450 10 C CB 0.260 28.036 27.740 0.059 0.000 2.123 10 C HN 0.951 nan 8.230 nan 0.000 0.454 11 D N 4.809 125.339 120.400 0.217 0.000 2.412 11 D HA 0.269 4.908 4.640 -0.001 0.000 0.224 11 D C -0.292 176.058 176.300 0.084 0.000 1.093 11 D CA 0.096 54.196 54.000 0.165 0.000 0.850 11 D CB 0.539 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 0.429 5.169 4.740 -0.001 0.000 0.257 12 N C 0.178 175.684 175.510 -0.007 0.000 1.064 12 N CA -0.228 52.832 53.050 0.017 0.000 0.952 12 N CB 1.797 40.321 38.487 0.062 0.000 1.093 12 N HN 0.458 nan 8.380 nan 0.000 0.490 13 G N 0.052 108.823 108.800 -0.049 0.000 2.644 13 G HA2 0.265 4.224 3.960 -0.001 0.000 0.307 13 G HA3 0.265 4.224 3.960 -0.001 0.000 0.307 13 G C 0.485 175.363 174.900 -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 -0.817 114.877 115.700 -0.010 0.000 2.406 14 S HA 0.008 4.477 4.470 -0.001 0.000 0.228 14 S C 2.063 176.699 174.600 0.060 0.000 1.020 14 S CA 1.431 59.630 58.200 -0.002 0.000 0.965 14 S CB 0.055 63.237 63.200 -0.030 0.000 0.798 14 S HN 0.804 nan 8.310 nan 0.000 0.488 15 G N 0.069 108.895 108.800 0.044 0.000 2.828 15 G HA2 0.363 4.322 3.960 -0.001 0.000 0.201 15 G HA3 0.363 4.322 3.960 -0.001 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 4.978 4.340 -0.001 0.000 0.269 16 L C -0.356 176.390 176.870 -0.207 0.000 1.005 16 L CA -1.167 53.605 54.840 -0.113 0.000 0.819 16 L CB 1.815 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 2.176 121.828 119.914 -0.436 0.000 2.539 17 V HA 0.503 4.622 4.120 -0.001 0.000 0.292 17 V C -0.177 175.711 176.094 -0.344 0.000 1.045 17 V CA -0.819 61.192 62.300 -0.481 0.000 0.945 17 V CB 1.799 33.048 31.823 -0.958 0.000 0.993 17 V HN 0.599 nan 8.190 nan 0.000 0.464 18 K N 2.942 123.242 120.400 -0.167 0.000 2.323 18 K HA 0.879 5.198 4.320 -0.001 0.000 0.259 18 K C -0.481 176.036 176.600 -0.138 0.000 0.947 18 K CA -0.057 56.096 56.287 -0.224 0.000 0.819 18 K CB 1.975 34.370 32.500 -0.175 0.000 1.109 18 K HN 0.955 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 -0.001 0.000 0.290 19 A C -0.580 176.944 177.584 -0.101 0.000 1.126 19 A CA -0.204 51.847 52.037 0.022 0.000 0.695 19 A CB 1.685 20.698 19.000 0.022 0.000 1.290 19 A HN 0.784 nan 8.150 nan 0.000 0.414 20 G N -1.321 107.495 108.800 0.026 0.000 2.352 20 G HA2 0.503 4.463 3.960 -0.001 0.000 0.283 20 G HA3 0.503 4.463 3.960 -0.001 0.000 0.283 20 G C -1.663 173.147 174.900 -0.149 0.000 1.308 20 G CA -0.751 44.316 45.100 -0.055 0.000 0.892 20 G HN 0.898 nan 8.290 nan 0.000 0.504 21 F N 1.372 121.523 119.950 0.334 0.000 2.443 21 F HA 0.699 5.226 4.527 -0.001 0.000 0.335 21 F C 1.015 176.931 175.800 0.193 0.000 1.104 21 F CA -0.042 58.082 58.000 0.208 0.000 1.013 21 F CB 2.061 41.140 39.000 0.131 0.000 1.136 21 F HN 0.738 nan 8.300 nan 0.000 0.470 22 A N 1.983 124.927 122.820 0.207 0.000 2.520 22 A HA 0.463 4.782 4.320 -0.001 0.000 0.245 22 A C 1.120 178.787 177.584 0.139 0.000 1.072 22 A CA 0.933 53.003 52.037 0.055 0.000 0.761 22 A CB -0.674 18.355 19.000 0.049 0.000 1.004 22 A HN 1.432 nan 8.150 nan 0.000 0.499 23 G N 2.207 111.063 108.800 0.094 0.000 2.799 23 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.200 23 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.200 23 G C 0.043 175.035 174.900 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 4.889 4.640 -0.001 0.000 0.236 24 D C 0.594 177.074 176.300 0.301 0.000 1.221 24 D CA 0.161 54.325 54.000 0.273 0.000 0.891 24 D CB 0.644 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 -0.795 119.733 120.400 0.214 0.000 2.333 25 D HA 0.176 4.815 4.640 -0.001 0.000 0.208 25 D C 0.179 176.618 176.300 0.231 0.000 0.984 25 D CA 0.488 54.606 54.000 0.196 0.000 0.873 25 D CB 0.685 41.553 40.800 0.114 0.000 0.935 25 D HN 0.355 nan 8.370 nan 0.000 0.521 26 A N 1.032 123.925 122.820 0.122 0.000 2.606 26 A HA 0.504 4.824 4.320 -0.001 0.000 0.293 26 A C -2.714 174.417 177.584 -0.756 0.000 1.082 26 A CA -1.178 50.747 52.037 -0.186 0.000 0.685 26 A CB 1.558 20.482 19.000 -0.127 0.000 1.284 26 A HN -0.245 nan 8.150 nan 0.000 0.408 27 P HA 0.109 nan 4.420 nan 0.000 0.264 27 P C 0.171 177.046 177.300 -0.709 0.000 1.193 27 P CA 0.104 62.269 63.100 -1.558 0.000 0.763 27 P CB 0.894 31.636 31.700 -1.597 0.000 0.810 28 R N 3.295 123.526 120.500 -0.448 0.000 2.148 28 R HA 0.112 4.452 4.340 -0.001 0.000 0.223 28 R C 0.395 176.605 176.300 -0.149 0.000 1.088 28 R CA 1.090 57.088 56.100 -0.171 0.000 0.985 28 R CB -0.304 30.001 30.300 0.009 0.000 0.880 28 R HN 0.619 nan 8.270 nan 0.000 0.451 29 A N -0.447 122.261 122.820 -0.187 0.000 2.381 29 A HA 0.635 4.955 4.320 -0.001 0.000 0.299 29 A C -1.544 176.040 177.584 -0.000 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 0.088 0.000 1.222 29 A HN -0.032 nan 8.150 nan 0.000 0.428 30 V N 2.728 122.708 119.914 0.110 0.000 2.623 30 V HA 0.817 4.936 4.120 -0.001 0.000 0.304 30 V C -0.967 175.296 176.094 0.281 0.000 1.054 30 V CA -0.483 61.854 62.300 0.061 0.000 0.882 30 V CB 0.863 32.672 31.823 -0.024 0.000 1.002 30 V HN 1.175 nan 8.190 nan 0.000 0.424 31 F N 3.584 123.517 119.950 -0.029 0.000 2.725 31 F HA 0.826 5.352 4.527 -0.001 0.000 0.309 31 F C -3.137 172.644 175.800 -0.031 0.000 1.132 31 F CA -2.416 55.574 58.000 -0.017 0.000 0.957 31 F CB 1.337 40.340 39.000 0.005 0.000 1.286 31 F HN 0.316 nan 8.300 nan 0.000 0.440 32 P HA 0.022 nan 4.420 nan 0.000 0.269 32 P C -0.258 176.998 177.300 -0.074 0.000 1.209 32 P CA 0.014 63.109 63.100 -0.009 0.000 0.776 32 P CB 1.411 33.101 31.700 -0.018 0.000 0.876 33 S N 2.337 117.929 115.700 -0.180 0.000 3.548 33 S HA 0.261 4.731 4.470 -0.001 0.000 0.195 33 S C 0.332 174.724 174.600 -0.347 0.000 1.432 33 S CA -0.580 57.483 58.200 -0.227 0.000 1.087 33 S CB -1.275 61.823 63.200 -0.170 0.000 1.337 33 S HN 0.185 nan 8.310 nan 0.000 0.505 34 I N 0.354 120.727 120.570 -0.328 0.000 2.957 34 I HA 0.671 4.840 4.170 -0.001 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 -0.173 nan 8.210 nan 0.000 0.447 35 V N 1.561 121.365 119.914 -0.184 0.000 2.532 35 V HA 0.626 4.745 4.120 -0.001 0.000 0.294 35 V C 0.209 176.260 176.094 -0.072 0.000 1.036 35 V CA -0.439 61.798 62.300 -0.105 0.000 0.876 35 V CB 1.743 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 3.128 111.917 108.800 -0.017 0.000 2.371 36 G HA2 0.705 4.664 3.960 -0.001 0.000 0.326 36 G HA3 0.705 4.664 3.960 -0.001 0.000 0.326 36 G C -0.826 174.112 174.900 0.062 0.000 1.127 36 G CA -0.678 44.430 45.100 0.014 0.000 0.885 36 G HN 0.498 nan 8.290 nan 0.000 0.477 37 R N 2.272 122.794 120.500 0.037 0.000 2.435 37 R HA 0.437 4.777 4.340 -0.001 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 1.891 32.192 30.300 0.001 0.000 1.171 37 R HN 0.344 nan 8.270 nan 0.000 0.470 38 P HA -0.018 nan 4.420 nan 0.000 0.262 38 P C -0.238 177.049 177.300 -0.022 0.000 1.199 38 P CA 0.124 63.255 63.100 0.051 0.000 0.763 38 P CB 0.775 32.538 31.700 0.105 0.000 0.790 39 R N 2.027 122.484 120.500 -0.073 0.000 2.241 39 R HA -0.069 4.270 4.340 -0.001 0.000 0.224 39 R C 0.241 176.231 176.300 -0.516 0.000 1.101 39 R CA 1.053 56.994 56.100 -0.266 0.000 0.995 39 R CB -0.367 29.741 30.300 -0.321 0.000 0.870 39 R HN 0.713 nan 8.270 nan 0.000 0.463 40 H N -1.138 117.942 119.070 0.017 0.000 2.928 40 H HA 0.237 4.792 4.556 -0.001 0.000 0.371 40 H C -0.648 174.692 175.328 0.019 0.000 1.186 40 H CA -0.888 55.168 56.048 0.015 0.000 1.134 40 H CB 1.191 30.960 29.762 0.010 0.000 1.824 40 H HN -0.242 nan 8.280 nan 0.000 0.554 41 Q N 1.114 121.000 119.800 0.143 0.000 2.261 41 Q HA 0.586 4.926 4.340 -0.001 0.000 0.252 41 Q C 0.276 176.323 176.000 0.078 0.000 0.915 41 Q CA -0.095 55.760 55.803 0.086 0.000 0.915 41 Q CB 1.701 30.473 28.738 0.057 0.000 1.204 41 Q HN 0.975 nan 8.270 nan 0.000 0.421 42 G N -0.268 108.571 108.800 0.064 0.000 2.324 42 G HA2 0.401 4.360 3.960 -0.001 0.000 0.293 42 G HA3 0.401 4.360 3.960 -0.001 0.000 0.293 42 G C -1.407 173.526 174.900 0.055 0.000 1.297 42 G CA -0.124 45.006 45.100 0.051 0.000 0.853 42 G HN 0.652 nan 8.290 nan 0.000 0.535 43 V N -2.788 117.154 119.914 0.047 0.000 3.130 43 V HA 0.901 5.021 4.120 -0.001 0.000 0.310 43 V C 0.017 176.141 176.094 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 0.912 nan 8.190 nan 0.000 0.436 44 M N 1.474 121.110 119.600 0.061 0.000 2.291 44 M HA 0.459 4.938 4.480 -0.001 0.000 0.324 44 M C -0.039 176.282 176.300 0.035 0.000 1.148 44 M CA -0.655 54.674 55.300 0.047 0.000 1.104 44 M CB 1.334 33.970 32.600 0.060 0.000 1.483 44 M HN 0.580 nan 8.290 nan 0.000 0.467 45 V N 2.507 122.436 119.914 0.025 0.000 2.434 45 V HA 0.257 4.377 4.120 -0.001 0.000 0.281 45 V C 1.293 177.400 176.094 0.021 0.000 1.005 45 V CA 1.685 63.997 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 4.472 113.284 108.800 0.020 0.000 2.234 46 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.235 46 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.235 46 G C -0.120 174.792 174.900 0.020 0.000 0.997 46 G CA 0.204 45.315 45.100 0.018 0.000 0.623 46 G HN 0.531 nan 8.290 nan 0.000 0.514 47 M N 1.001 120.617 119.600 0.027 0.000 2.494 47 M HA 0.682 5.161 4.480 -0.001 0.000 0.300 47 M C 1.098 177.411 176.300 0.021 0.000 1.189 47 M CA 0.493 55.810 55.300 0.028 0.000 0.982 47 M CB 1.425 34.052 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 0.320 4.279 3.960 -0.001 0.000 0.304 48 G HA3 0.320 4.279 3.960 -0.001 0.000 0.304 48 G C -0.814 174.088 174.900 0.003 0.000 1.210 48 G CA -0.608 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 0.207 120.008 119.800 0.001 0.000 2.286 49 Q HA 0.071 4.411 4.340 -0.001 0.000 0.290 49 Q C -0.226 175.751 176.000 -0.037 0.000 1.049 49 Q CA 0.814 56.616 55.803 -0.001 0.000 0.923 49 Q CB 0.866 29.604 28.738 0.000 0.000 1.183 49 Q HN 0.269 nan 8.270 nan 0.000 0.383 50 K N 2.702 123.070 120.400 -0.054 0.000 2.345 50 K HA 0.089 4.409 4.320 -0.001 0.000 0.255 50 K C 0.433 176.958 176.600 -0.125 0.000 0.934 50 K CA -0.320 55.867 56.287 -0.168 0.000 0.801 50 K CB 1.309 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 -0.138 0.000 2.289 51 D HA -0.045 4.595 4.640 -0.001 0.000 0.207 51 D C 0.273 176.521 176.300 -0.086 0.000 0.966 51 D CA 0.346 54.295 54.000 -0.085 0.000 0.868 51 D CB 0.639 41.394 40.800 -0.074 0.000 0.943 51 D HN 0.185 nan 8.370 nan 0.000 0.514 52 S N -1.771 113.818 115.700 -0.184 0.000 2.565 52 S HA 0.534 5.003 4.470 -0.001 0.000 0.269 52 S C -2.244 172.198 174.600 -0.264 0.000 1.153 52 S CA -0.729 57.394 58.200 -0.129 0.000 0.835 52 S CB 1.075 64.214 63.200 -0.103 0.000 1.122 52 S HN 0.111 nan 8.310 nan 0.000 0.462 53 Y N 0.492 120.749 120.300 -0.071 0.000 2.524 53 Y HA 0.724 5.274 4.550 -0.001 0.000 0.347 53 Y C -0.549 175.265 175.900 -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 1.873 121.752 119.914 -0.058 0.000 2.841 54 V HA 0.796 4.916 4.120 -0.001 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 -0.380 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 3.668 3.960 -0.001 0.000 0.274 55 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.274 55 G C 0.367 175.262 174.900 -0.008 0.000 1.159 55 G CA 0.950 46.076 45.100 0.045 0.000 0.969 55 G HN 0.754 nan 8.290 nan 0.000 0.554 56 D N 0.579 120.979 120.400 -0.000 0.000 2.149 56 D HA 0.110 4.750 4.640 -0.001 0.000 0.201 56 D C 2.196 178.476 176.300 -0.033 0.000 0.972 56 D CA 1.315 55.311 54.000 -0.005 0.000 0.835 56 D CB -0.029 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 0.160 120.345 120.200 -0.025 0.000 2.204 57 E HA -0.139 4.211 4.350 -0.001 0.000 0.195 57 E C 1.982 178.493 176.600 -0.148 0.000 0.990 57 E CA 0.645 57.022 56.400 -0.040 0.000 0.821 57 E CB 0.010 29.781 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 4.149 4.320 -0.001 0.000 0.216 58 A C 2.046 179.558 177.584 -0.120 0.000 1.170 58 A CA 1.049 53.019 52.037 -0.112 0.000 0.645 58 A CB -0.160 18.799 19.000 -0.068 0.000 0.816 58 A HN 0.071 nan 8.150 nan 0.000 0.447 59 Q N 0.787 120.533 119.800 -0.090 0.000 2.049 59 Q HA -0.116 4.223 4.340 -0.001 0.000 0.198 59 Q C 2.336 178.294 176.000 -0.070 0.000 0.971 59 Q CA 2.430 58.192 55.803 -0.067 0.000 0.833 59 Q CB -0.482 28.233 28.738 -0.039 0.000 0.896 59 Q HN 0.706 nan 8.270 nan 0.000 0.434 60 S N -0.348 115.305 115.700 -0.078 0.000 2.399 60 S HA -0.123 4.347 4.470 -0.001 0.000 0.231 60 S C 1.260 175.796 174.600 -0.106 0.000 1.022 60 S CA 1.155 59.309 58.200 -0.076 0.000 0.983 60 S CB -0.202 62.957 63.200 -0.068 0.000 0.803 60 S HN 0.319 nan 8.310 nan 0.000 0.480 61 K N 1.247 121.544 120.400 -0.172 0.000 2.570 61 K HA 0.232 4.552 4.320 -0.001 0.000 0.210 61 K C 1.687 178.195 176.600 -0.154 0.000 1.048 61 K CA -0.247 55.918 56.287 -0.204 0.000 1.167 61 K CB 0.227 32.488 32.500 -0.399 0.000 0.892 61 K HN 0.538 nan 8.250 nan 0.000 0.480 62 R N -0.332 120.109 120.500 -0.099 0.000 2.152 62 R HA -0.069 4.270 4.340 -0.001 0.000 0.232 62 R C 1.802 178.078 176.300 -0.038 0.000 1.117 62 R CA 1.495 57.555 56.100 -0.067 0.000 0.981 62 R CB -0.613 29.663 30.300 -0.041 0.000 0.870 62 R HN 0.131 nan 8.270 nan 0.000 0.451 63 G N 2.455 111.236 108.800 -0.032 0.000 2.448 63 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.219 63 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.219 63 G C 1.472 176.378 174.900 0.011 0.000 1.127 63 G CA 0.928 46.023 45.100 -0.007 0.000 0.766 63 G HN 0.563 nan 8.290 nan 0.000 0.552 64 I N -2.182 118.388 120.570 -0.001 0.000 3.976 64 I HA 0.490 4.660 4.170 -0.001 0.000 0.337 64 I C -0.148 175.986 176.117 0.029 0.000 1.359 64 I CA -0.388 60.942 61.300 0.050 0.000 1.098 64 I CB 0.180 38.211 38.000 0.052 0.000 1.027 64 I HN -0.144 nan 8.210 nan 0.000 0.394 65 L N 0.588 121.807 121.223 -0.008 0.000 2.309 65 L HA 0.643 4.982 4.340 -0.001 0.000 0.261 65 L C -0.280 176.581 176.870 -0.015 0.000 1.021 65 L CA -0.849 53.985 54.840 -0.010 0.000 0.823 65 L CB 2.031 44.078 42.059 -0.020 0.000 1.366 65 L HN 0.034 nan 8.230 nan 0.000 0.423 66 T N -0.163 114.382 114.554 -0.014 0.000 2.756 66 T HA 0.560 4.909 4.350 -0.001 0.000 0.290 66 T C -0.229 174.463 174.700 -0.014 0.000 0.985 66 T CA -0.633 61.460 62.100 -0.013 0.000 0.955 66 T CB 0.682 69.539 68.868 -0.018 0.000 0.930 66 T HN 0.284 nan 8.240 nan 0.000 0.451 67 L N 3.240 124.455 121.223 -0.012 0.000 2.349 67 L HA 0.480 4.820 4.340 -0.001 0.000 0.275 67 L C 0.438 177.300 176.870 -0.013 0.000 1.115 67 L CA -0.324 54.495 54.840 -0.035 0.000 0.820 67 L CB 0.843 42.883 42.059 -0.032 0.000 1.135 67 L HN 0.654 nan 8.230 nan 0.000 0.445 68 K N 2.972 123.332 120.400 -0.067 0.000 2.501 68 K HA 0.381 4.701 4.320 -0.001 0.000 0.252 68 K C -1.609 174.937 176.600 -0.090 0.000 0.934 68 K CA -0.652 55.627 56.287 -0.013 0.000 0.797 68 K CB 2.252 34.739 32.500 -0.022 0.000 1.270 68 K HN 0.218 nan 8.250 nan 0.000 0.431 69 Y N 2.228 122.474 120.300 -0.091 0.000 2.518 69 Y HA 0.173 4.723 4.550 -0.001 0.000 0.344 69 Y C -1.666 174.145 175.900 -0.147 0.000 0.982 69 Y CA -1.911 56.119 58.100 -0.117 0.000 1.234 69 Y CB 0.925 39.314 38.460 -0.118 0.000 1.114 69 Y HN 0.540 nan 8.280 nan 0.000 0.515 70 P HA -0.108 nan 4.420 nan 0.000 0.221 70 P C -0.231 176.948 177.300 -0.202 0.000 1.145 70 P CA 1.432 64.427 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 0.200 120.689 120.570 -0.135 0.000 2.405 71 I HA 0.165 4.334 4.170 -0.001 0.000 0.280 71 I C 0.254 176.306 176.117 -0.108 0.000 1.027 71 I CA -0.569 60.648 61.300 -0.138 0.000 1.161 71 I CB 1.250 39.173 38.000 -0.129 0.000 1.300 71 I HN -0.213 nan 8.210 nan 0.000 0.463 72 E N 6.024 126.150 120.200 -0.123 0.000 2.081 72 E HA 0.184 4.533 4.350 -0.001 0.000 0.281 72 E C -0.399 176.134 176.600 -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 2.233 121.273 119.070 -0.050 0.000 2.839 73 H HA -0.219 4.336 4.556 -0.001 0.000 0.298 73 H C 1.080 176.410 175.328 0.003 0.000 1.224 73 H CA 1.100 57.126 56.048 -0.036 0.000 1.144 73 H CB -1.419 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 -1.158 107.686 108.800 0.072 0.000 2.253 74 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.251 74 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.251 74 G C 0.276 175.201 174.900 0.042 0.000 0.998 74 G CA 0.277 45.420 45.100 0.072 0.000 0.621 74 G HN 0.392 nan 8.290 nan 0.000 0.524 75 I N 1.628 122.217 120.570 0.032 0.000 2.385 75 I HA 0.440 4.610 4.170 -0.001 0.000 0.294 75 I C 0.981 177.040 176.117 -0.097 0.000 0.988 75 I CA -1.600 59.704 61.300 0.005 0.000 1.265 75 I CB 1.257 39.285 38.000 0.046 0.000 1.388 75 I HN 0.047 nan 8.210 nan 0.000 0.480 76 I N 5.639 126.088 120.570 -0.203 0.000 2.436 76 I HA 0.024 4.193 4.170 -0.001 0.000 0.289 76 I C 1.314 177.141 176.117 -0.483 0.000 1.083 76 I CA 0.408 61.414 61.300 -0.491 0.000 1.372 76 I CB 0.524 37.942 38.000 -0.971 0.000 1.408 76 I HN 0.621 nan 8.210 nan 0.000 0.516 77 T N 3.560 117.894 114.554 -0.366 0.000 3.039 77 T HA 0.039 4.389 4.350 -0.001 0.000 0.250 77 T C 0.601 175.148 174.700 -0.256 0.000 1.052 77 T CA 0.505 62.472 62.100 -0.223 0.000 1.125 77 T CB -0.064 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 -0.162 118.335 118.700 -0.338 0.000 2.483 78 N HA 0.229 4.968 4.740 -0.001 0.000 0.267 78 N C -0.598 174.731 175.510 -0.301 0.000 0.998 78 N CA -0.697 52.221 53.050 -0.220 0.000 0.918 78 N CB 0.742 39.162 38.487 -0.112 0.000 1.215 78 N HN 0.123 nan 8.380 nan 0.000 0.500 79 W N 1.352 122.645 121.300 -0.010 0.000 2.584 79 W HA 0.034 4.694 4.660 -0.001 0.000 0.264 79 W C 1.975 178.499 176.519 0.008 0.000 1.264 79 W CA 0.105 57.453 57.345 0.004 0.000 1.306 79 W CB 0.233 29.725 29.460 0.054 0.000 1.110 79 W HN 0.621 nan 8.180 nan 0.000 0.606 80 D N 0.623 121.117 120.400 0.157 0.000 2.091 80 D HA -0.181 4.459 4.640 -0.001 0.000 0.199 80 D C 1.076 177.399 176.300 0.038 0.000 0.980 80 D CA 1.533 55.594 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 4.534 4.640 -0.001 0.000 0.208 81 D C 1.897 178.105 176.300 -0.153 0.000 0.966 81 D CA 0.486 54.440 54.000 -0.077 0.000 0.864 81 D CB -0.179 40.561 40.800 -0.100 0.000 0.933 81 D HN 0.273 nan 8.370 nan 0.000 0.499 82 M N 0.475 119.935 119.600 -0.234 0.000 2.160 82 M HA -0.048 4.432 4.480 -0.001 0.000 0.264 82 M C 1.879 177.930 176.300 -0.416 0.000 1.073 82 M CA 1.323 56.322 55.300 -0.502 0.000 1.142 82 M CB -0.149 32.026 32.600 -0.708 0.000 1.358 82 M HN -0.100 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 -0.259 4.091 4.350 -0.001 0.000 0.195 83 E C 1.853 178.693 176.600 0.399 0.000 0.991 83 E CA 1.355 58.013 56.400 0.430 0.000 0.810 83 E CB -0.014 29.922 29.700 0.393 0.000 0.742 83 E HN 0.505 nan 8.360 nan 0.000 0.466 84 K N 0.198 120.698 120.400 0.165 0.000 2.026 84 K HA -0.120 4.199 4.320 -0.001 0.000 0.208 84 K C 2.210 178.904 176.600 0.157 0.000 1.048 84 K CA 1.611 57.983 56.287 0.142 0.000 0.929 84 K CB -0.126 32.388 32.500 0.024 0.000 0.713 84 K HN 0.236 nan 8.250 nan 0.000 0.439 85 I N -0.306 120.262 120.570 -0.004 0.000 2.286 85 I HA -0.286 3.883 4.170 -0.001 0.000 0.248 85 I C 2.083 178.251 176.117 0.086 0.000 1.115 85 I CA 0.951 62.257 61.300 0.010 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 4.455 4.660 -0.001 0.000 0.309 86 W C 2.680 178.953 176.519 -0.410 0.000 1.206 86 W CA 1.627 58.765 57.345 -0.345 0.000 1.284 86 W CB -1.380 27.866 29.460 -0.355 0.000 1.145 86 W HN 0.321 nan 8.180 nan 0.000 0.502 87 H N -1.405 117.868 119.070 0.338 0.000 2.319 87 H HA -0.265 4.290 4.556 -0.001 0.000 0.297 87 H C 2.305 177.855 175.328 0.371 0.000 1.097 87 H CA 2.696 59.060 56.048 0.526 0.000 1.285 87 H CB -0.444 29.673 29.762 0.592 0.000 1.368 87 H HN 0.060 nan 8.280 nan 0.000 0.495 88 H N -0.634 118.661 119.070 0.375 0.000 2.352 88 H HA -0.119 4.437 4.556 -0.001 0.000 0.299 88 H C 2.049 177.421 175.328 0.073 0.000 1.097 88 H CA 2.344 58.520 56.048 0.213 0.000 1.311 88 H CB -0.294 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 0.082 114.653 114.554 0.027 0.000 2.737 89 T HA -0.124 4.226 4.350 -0.001 0.000 0.265 89 T C 1.658 176.248 174.700 -0.183 0.000 1.038 89 T CA 1.484 63.547 62.100 -0.061 0.000 1.144 89 T CB -0.465 68.350 68.868 -0.089 0.000 0.866 89 T HN 0.172 nan 8.240 nan 0.000 0.434 90 F N 0.467 120.303 119.950 -0.189 0.000 2.060 90 F HA 0.087 4.613 4.527 -0.001 0.000 0.295 90 F C 2.246 177.839 175.800 -0.344 0.000 1.120 90 F CA 0.394 58.157 58.000 -0.395 0.000 1.205 90 F CB -1.268 37.300 39.000 -0.720 0.000 0.986 90 F HN 0.134 nan 8.300 nan 0.000 0.470 91 Y N -0.101 120.226 120.300 0.045 0.000 2.337 91 Y HA -0.049 4.500 4.550 -0.001 0.000 0.293 91 Y C 1.828 177.694 175.900 -0.056 0.000 1.123 91 Y CA 1.262 59.353 58.100 -0.015 0.000 1.201 91 Y CB -0.868 37.559 38.460 -0.054 0.000 1.011 91 Y HN 0.144 nan 8.280 nan 0.000 0.545 92 N N -1.277 117.414 118.700 -0.015 0.000 2.571 92 N HA -0.050 4.690 4.740 -0.001 0.000 0.195 92 N C 1.515 176.891 175.510 -0.222 0.000 1.040 92 N CA 0.404 53.363 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 0.011 nan 8.380 nan 0.000 0.435 93 E N 1.258 121.243 120.200 -0.358 0.000 2.015 93 E HA -0.012 4.337 4.350 -0.001 0.000 0.191 93 E C 1.799 178.339 176.600 -0.099 0.000 0.991 93 E CA 0.931 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 -0.281 120.904 121.223 -0.064 0.000 2.529 94 L HA 0.190 4.530 4.340 -0.001 0.000 0.223 94 L C 0.557 177.472 176.870 0.074 0.000 1.113 94 L CA -0.001 54.848 54.840 0.014 0.000 0.861 94 L CB -0.011 41.989 42.059 -0.099 0.000 1.012 94 L HN 0.060 nan 8.230 nan 0.000 0.461 95 R N -0.076 120.442 120.500 0.030 0.000 3.758 95 R HA -0.152 4.188 4.340 -0.001 0.000 0.299 95 R C -0.028 176.312 176.300 0.068 0.000 1.182 95 R CA 0.681 56.817 56.100 0.061 0.000 0.809 95 R CB -2.300 28.035 30.300 0.058 0.000 1.249 95 R HN 0.358 nan 8.270 nan 0.000 0.497 96 V N -2.982 116.938 119.914 0.011 0.000 2.973 96 V HA 0.842 4.962 4.120 -0.001 0.000 0.314 96 V C 0.655 176.694 176.094 -0.091 0.000 1.066 96 V CA -0.508 61.773 62.300 -0.032 0.000 1.021 96 V CB 1.885 33.579 31.823 -0.216 0.000 1.076 96 V HN 0.179 nan 8.190 nan 0.000 0.462 97 A N 3.300 126.116 122.820 -0.007 0.000 2.289 97 A HA 0.690 5.009 4.320 -0.001 0.000 0.298 97 A C -1.083 176.411 177.584 -0.149 0.000 1.208 97 A CA -1.575 50.438 52.037 -0.040 0.000 0.845 97 A CB 0.602 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 0.691 177.837 177.300 -0.256 0.000 1.150 98 P CA 1.038 63.783 63.100 -0.592 0.000 0.800 98 P CB 0.202 31.167 31.700 -1.226 0.000 0.787 99 E N 1.068 121.198 120.200 -0.117 0.000 2.515 99 E HA -0.142 4.208 4.350 -0.001 0.000 0.201 99 E C 1.070 177.636 176.600 -0.057 0.000 1.071 99 E CA 0.715 57.084 56.400 -0.051 0.000 0.880 99 E CB -0.569 29.134 29.700 0.005 0.000 0.828 99 E HN 0.508 nan 8.360 nan 0.000 0.540 100 E N 0.721 120.876 120.200 -0.074 0.000 2.812 100 E HA 0.063 4.412 4.350 -0.001 0.000 0.211 100 E C -0.536 175.852 176.600 -0.354 0.000 0.986 100 E CA -0.390 55.905 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 1.499 120.466 119.070 -0.172 0.000 2.609 101 H HA 0.407 4.963 4.556 -0.001 0.000 0.344 101 H C -2.580 172.599 175.328 -0.249 0.000 1.040 101 H CA -1.717 54.225 56.048 -0.177 0.000 1.216 101 H CB 2.312 31.981 29.762 -0.155 0.000 1.529 101 H HN 0.035 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 -0.249 0.000 1.216 102 P CA -0.100 62.705 63.100 -0.491 0.000 0.776 102 P CB 0.743 31.779 31.700 -1.106 0.000 0.881 103 T N 3.550 118.044 114.554 -0.099 0.000 2.833 103 T HA 0.415 4.764 4.350 -0.001 0.000 0.297 103 T C -0.389 174.489 174.700 0.296 0.000 1.015 103 T CA -0.437 61.698 62.100 0.058 0.000 0.963 103 T CB 0.223 69.045 68.868 -0.077 0.000 0.955 103 T HN 0.238 nan 8.240 nan 0.000 0.449 104 L N 5.462 126.880 121.223 0.325 0.000 2.264 104 L HA 0.628 4.968 4.340 -0.001 0.000 0.289 104 L C -1.042 175.887 176.870 0.097 0.000 1.044 104 L CA -0.539 54.457 54.840 0.261 0.000 0.807 104 L CB 0.317 42.431 42.059 0.091 0.000 1.192 104 L HN 0.562 nan 8.230 nan 0.000 0.425 105 L N 3.543 124.816 121.223 0.082 0.000 2.331 105 L HA 0.688 5.028 4.340 -0.001 0.000 0.268 105 L C 0.121 177.015 176.870 0.040 0.000 1.015 105 L CA -0.713 54.151 54.840 0.039 0.000 0.807 105 L CB 2.181 44.242 42.059 0.003 0.000 1.293 105 L HN 0.629 nan 8.230 nan 0.000 0.451 106 T N -2.145 112.444 114.554 0.059 0.000 2.908 106 T HA 0.646 4.996 4.350 -0.001 0.000 0.290 106 T C -0.724 174.011 174.700 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 1.088 121.308 120.200 0.033 0.000 2.393 107 E HA 0.734 5.083 4.350 -0.001 0.000 0.265 107 E C -0.606 175.998 176.600 0.008 0.000 0.941 107 E CA -1.641 54.785 56.400 0.044 0.000 0.801 107 E CB 1.677 31.410 29.700 0.055 0.000 1.313 107 E HN 0.849 nan 8.360 nan 0.000 0.435 108 A N 0.998 123.823 122.820 0.009 0.000 2.287 108 A HA 0.383 4.702 4.320 -0.001 0.000 0.273 108 A C -1.756 175.767 177.584 -0.102 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 0.631 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 64.555 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 -2.405 118.792 121.223 -0.042 0.000 3.100 110 L HA 0.274 4.613 4.340 -0.001 0.000 0.259 110 L C 0.256 177.151 176.870 0.042 0.000 1.316 110 L CA -0.697 54.147 54.840 0.007 0.000 0.992 110 L CB -0.407 41.668 42.059 0.027 0.000 1.390 110 L HN -0.142 nan 8.230 nan 0.000 0.550 111 N N 2.291 121.017 118.700 0.043 0.000 2.440 111 N HA 0.085 4.824 4.740 -0.001 0.000 0.265 111 N C -2.309 173.257 175.510 0.093 0.000 1.239 111 N CA -1.021 52.075 53.050 0.076 0.000 0.909 111 N CB 0.594 39.129 38.487 0.080 0.000 1.066 111 N HN 0.000 nan 8.380 nan 0.000 0.474 112 P HA -0.009 nan 4.420 nan 0.000 0.261 112 P C 0.417 177.758 177.300 0.068 0.000 1.183 112 P CA 0.099 63.250 63.100 0.085 0.000 0.761 112 P CB 0.467 32.221 31.700 0.090 0.000 0.785 113 K N 2.952 123.367 120.400 0.026 0.000 2.144 113 K HA -0.277 4.042 4.320 -0.001 0.000 0.209 113 K C 1.803 178.247 176.600 -0.260 0.000 1.047 113 K CA 2.070 58.262 56.287 -0.157 0.000 0.927 113 K CB -0.569 31.741 32.500 -0.317 0.000 0.716 113 K HN 0.496 nan 8.250 nan 0.000 0.454 114 A N 1.557 124.305 122.820 -0.120 0.000 1.969 114 A HA -0.162 4.158 4.320 -0.001 0.000 0.218 114 A C 1.720 179.281 177.584 -0.039 0.000 1.169 114 A CA 1.590 53.575 52.037 -0.087 0.000 0.635 114 A CB -0.357 18.619 19.000 -0.039 0.000 0.810 114 A HN 0.256 nan 8.150 nan 0.000 0.445 115 N N -0.452 118.295 118.700 0.078 0.000 2.171 115 N HA -0.091 4.649 4.740 -0.001 0.000 0.184 115 N C 1.803 177.432 175.510 0.197 0.000 1.021 115 N CA 1.328 54.518 53.050 0.233 0.000 0.854 115 N CB -0.399 38.330 38.487 0.404 0.000 0.994 115 N HN 0.556 nan 8.380 nan 0.000 0.426 116 R N 1.216 121.807 120.500 0.151 0.000 2.081 116 R HA -0.054 4.285 4.340 -0.001 0.000 0.235 116 R C 1.452 177.817 176.300 0.108 0.000 1.131 116 R CA 1.305 57.498 56.100 0.154 0.000 0.960 116 R CB 0.012 30.431 30.300 0.199 0.000 0.856 116 R HN 0.363 nan 8.270 nan 0.000 0.436 117 E N -0.042 120.186 120.200 0.047 0.000 2.110 117 E HA -0.218 4.132 4.350 -0.001 0.000 0.193 117 E C 1.876 178.467 176.600 -0.015 0.000 0.988 117 E CA 1.052 57.473 56.400 0.034 0.000 0.804 117 E CB 0.041 29.729 29.700 -0.020 0.000 0.745 117 E HN 0.076 nan 8.360 nan 0.000 0.458 118 K N 1.602 121.928 120.400 -0.123 0.000 2.031 118 K HA -0.096 4.224 4.320 -0.001 0.000 0.205 118 K C 2.172 178.675 176.600 -0.161 0.000 1.049 118 K CA 1.371 57.471 56.287 -0.312 0.000 0.939 118 K CB -0.197 31.778 32.500 -0.875 0.000 0.717 118 K HN 0.165 nan 8.250 nan 0.000 0.438 119 M N -1.286 118.355 119.600 0.068 0.000 2.460 119 M HA -0.038 4.441 4.480 -0.001 0.000 0.263 119 M C 1.022 177.337 176.300 0.026 0.000 1.071 119 M CA 1.665 57.126 55.300 0.268 0.000 1.096 119 M CB -0.477 32.405 32.600 0.471 0.000 1.408 119 M HN -0.111 nan 8.290 nan 0.000 0.463 120 T N 0.669 115.214 114.554 -0.015 0.000 2.894 120 T HA -0.097 4.252 4.350 -0.001 0.000 0.258 120 T C 1.933 176.549 174.700 -0.141 0.000 1.043 120 T CA 1.301 63.333 62.100 -0.113 0.000 1.141 120 T CB -0.217 68.648 68.868 -0.005 0.000 0.873 120 T HN 0.452 nan 8.240 nan 0.000 0.449 121 Q N 0.975 120.758 119.800 -0.029 0.000 2.077 121 Q HA -0.119 4.220 4.340 -0.001 0.000 0.206 121 Q C 2.201 178.225 176.000 0.041 0.000 0.989 121 Q CA 1.645 57.476 55.803 0.048 0.000 0.853 121 Q CB -0.437 28.339 28.738 0.062 0.000 0.907 121 Q HN 0.546 nan 8.270 nan 0.000 0.418 122 I N 0.045 120.651 120.570 0.059 0.000 2.500 122 I HA -0.236 3.933 4.170 -0.001 0.000 0.252 122 I C 2.443 178.644 176.117 0.141 0.000 1.142 122 I CA 0.401 61.779 61.300 0.130 0.000 1.451 122 I CB -0.198 37.995 38.000 0.322 0.000 1.093 122 I HN 0.184 nan 8.210 nan 0.000 0.430 123 M N -0.052 119.551 119.600 0.006 0.000 2.064 123 M HA -0.154 4.325 4.480 -0.001 0.000 0.260 123 M C 2.366 178.604 176.300 -0.103 0.000 1.073 123 M CA 2.094 57.347 55.300 -0.077 0.000 1.124 123 M CB -1.015 31.324 32.600 -0.435 0.000 1.326 123 M HN 0.116 nan 8.290 nan 0.000 0.410 124 F N 0.596 120.481 119.950 -0.109 0.000 2.163 124 F HA -0.092 4.434 4.527 -0.001 0.000 0.297 124 F C 2.415 178.207 175.800 -0.013 0.000 1.094 124 F CA 1.129 59.051 58.000 -0.129 0.000 1.290 124 F CB -0.705 38.038 39.000 -0.428 0.000 1.017 124 F HN 0.296 nan 8.300 nan 0.000 0.483 125 E N -1.038 119.274 120.200 0.186 0.000 2.250 125 E HA -0.067 4.283 4.350 -0.001 0.000 0.192 125 E C 1.940 178.583 176.600 0.072 0.000 0.986 125 E CA 1.451 57.949 56.400 0.163 0.000 0.849 125 E CB -0.067 29.739 29.700 0.176 0.000 0.797 125 E HN 0.427 nan 8.360 nan 0.000 0.482 126 T N -2.456 112.092 114.554 -0.010 0.000 2.990 126 T HA 0.088 4.438 4.350 -0.001 0.000 0.249 126 T C 1.285 175.850 174.700 -0.223 0.000 1.039 126 T CA -0.107 61.905 62.100 -0.147 0.000 1.036 126 T CB -0.095 68.602 68.868 -0.285 0.000 0.994 126 T HN -0.049 nan 8.240 nan 0.000 0.489 127 F N 1.848 121.857 119.950 0.099 0.000 2.717 127 F HA 0.399 4.926 4.527 -0.001 0.000 0.295 127 F C 1.083 176.867 175.800 -0.027 0.000 1.117 127 F CA -0.645 57.382 58.000 0.046 0.000 1.361 127 F CB -0.452 38.547 39.000 -0.003 0.000 1.112 127 F HN 0.201 nan 8.300 nan 0.000 0.594 128 N N 0.846 119.646 118.700 0.166 0.000 2.738 128 N HA -0.180 4.560 4.740 -0.001 0.000 0.249 128 N C -0.636 174.924 175.510 0.083 0.000 1.047 128 N CA 0.579 53.712 53.050 0.138 0.000 0.707 128 N CB -1.439 37.113 38.487 0.109 0.000 0.937 128 N HN 0.108 nan 8.380 nan 0.000 0.545 129 V N -2.042 117.890 119.914 0.031 0.000 2.881 129 V HA 0.421 4.541 4.120 -0.001 0.000 0.303 129 V C -0.486 175.647 176.094 0.065 0.000 1.070 129 V CA -0.605 61.651 62.300 -0.073 0.000 1.074 129 V CB 0.857 32.537 31.823 -0.239 0.000 1.012 129 V HN 0.132 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 2.124 65.246 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 -1.399 121.471 122.820 0.083 0.000 2.612 131 A HA 0.738 5.058 4.320 -0.001 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 0.106 nan 8.150 nan 0.000 0.411 132 M N -0.455 119.320 119.600 0.291 0.000 3.079 132 M HA 0.931 5.411 4.480 -0.001 0.000 0.277 132 M C -1.068 175.590 176.300 0.597 0.000 1.317 132 M CA -0.708 54.780 55.300 0.314 0.000 0.793 132 M CB 1.388 33.870 32.600 -0.196 0.000 1.690 132 M HN 1.187 nan 8.290 nan 0.000 0.451 133 Y N -0.829 119.627 120.300 0.261 0.000 2.457 133 Y HA 0.648 5.197 4.550 -0.001 0.000 0.322 133 Y C -2.363 173.581 175.900 0.075 0.000 1.218 133 Y CA -1.095 57.095 58.100 0.150 0.000 1.116 133 Y CB 1.677 40.182 38.460 0.074 0.000 1.335 133 Y HN 0.717 nan 8.280 nan 0.000 0.452 134 V N 5.706 125.377 119.914 -0.404 0.000 2.350 134 V HA 0.818 4.938 4.120 -0.001 0.000 0.285 134 V C 0.032 175.914 176.094 -0.353 0.000 1.014 134 V CA -0.208 61.953 62.300 -0.232 0.000 0.831 134 V CB 0.926 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 5.772 128.526 122.820 -0.110 0.000 2.293 135 A HA 0.831 5.151 4.320 -0.001 0.000 0.302 135 A C -0.328 177.229 177.584 -0.045 0.000 1.119 135 A CA -0.548 51.462 52.037 -0.045 0.000 0.823 135 A CB 0.538 19.575 19.000 0.061 0.000 1.097 135 A HN 0.757 nan 8.150 nan 0.000 0.491 136 I N 1.227 121.770 120.570 -0.046 0.000 2.472 136 I HA 0.061 4.230 4.170 -0.001 0.000 0.290 136 I C 1.432 177.525 176.117 -0.040 0.000 1.016 136 I CA 0.011 61.280 61.300 -0.051 0.000 1.348 136 I CB 1.323 39.281 38.000 -0.071 0.000 1.417 136 I HN 0.902 nan 8.210 nan 0.000 0.521 137 Q N 4.205 123.980 119.800 -0.042 0.000 1.993 137 Q HA -0.220 4.120 4.340 -0.001 0.000 0.202 137 Q C 2.231 178.219 176.000 -0.020 0.000 0.984 137 Q CA 2.003 57.794 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 4.123 4.320 -0.001 0.000 0.221 138 A C 2.331 179.906 177.584 -0.015 0.000 1.172 138 A CA 1.660 53.676 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 -0.215 119.684 119.914 -0.025 0.000 2.427 139 V HA -0.225 3.894 4.120 -0.001 0.000 0.248 139 V C 2.474 178.590 176.094 0.037 0.000 1.051 139 V CA 1.872 64.168 62.300 -0.007 0.000 1.048 139 V CB -0.654 31.151 31.823 -0.031 0.000 0.666 139 V HN 0.591 nan 8.190 nan 0.000 0.456 140 L N -0.684 120.559 121.223 0.034 0.000 2.156 140 L HA -0.080 4.259 4.340 -0.001 0.000 0.208 140 L C 2.595 179.518 176.870 0.088 0.000 1.095 140 L CA 1.100 55.985 54.840 0.075 0.000 0.770 140 L CB -0.561 41.513 42.059 0.026 0.000 0.914 140 L HN 0.252 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 -0.001 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 -0.238 62.981 63.200 0.031 0.000 0.844 141 S HN 0.216 nan 8.310 nan 0.000 0.459 142 L N 0.545 121.797 121.223 0.049 0.000 2.012 142 L HA -0.108 4.231 4.340 -0.001 0.000 0.210 142 L C 2.073 178.976 176.870 0.056 0.000 1.073 142 L CA 1.789 56.656 54.840 0.045 0.000 0.748 142 L CB -0.750 41.336 42.059 0.046 0.000 0.891 142 L HN 0.402 nan 8.230 nan 0.000 0.431 143 Y N 0.027 120.307 120.300 -0.034 0.000 2.242 143 Y HA -0.146 4.403 4.550 -0.001 0.000 0.291 143 Y C 2.287 178.165 175.900 -0.037 0.000 1.137 143 Y CA 1.282 59.358 58.100 -0.040 0.000 1.181 143 Y CB -0.587 37.842 38.460 -0.052 0.000 0.989 143 Y HN 0.217 nan 8.280 nan 0.000 0.527 144 A N -0.742 121.963 122.820 -0.192 0.000 2.125 144 A HA -0.109 4.211 4.320 -0.001 0.000 0.219 144 A C 2.120 179.606 177.584 -0.163 0.000 1.156 144 A CA 1.466 53.375 52.037 -0.213 0.000 0.671 144 A CB -1.028 17.938 19.000 -0.057 0.000 0.794 144 A HN 0.483 nan 8.150 nan 0.000 0.459 145 S N -1.820 113.811 115.700 -0.114 0.000 2.622 145 S HA 0.423 4.893 4.470 -0.001 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 -0.544 62.635 63.200 -0.036 0.000 0.782 145 S HN 1.790 nan 8.310 nan 0.000 0.468 146 G N 2.388 111.084 108.800 -0.174 0.000 2.498 146 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.229 146 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.229 146 G C 0.348 175.194 174.900 -0.091 0.000 1.156 146 G CA 0.173 45.177 45.100 -0.161 0.000 0.680 146 G HN 0.930 nan 8.290 nan 0.000 0.512 147 R N 0.439 120.917 120.500 -0.036 0.000 2.574 147 R HA 0.667 5.006 4.340 -0.001 0.000 0.266 147 R C 1.118 177.451 176.300 0.056 0.000 1.157 147 R CA 0.600 56.704 56.100 0.006 0.000 1.187 147 R CB 0.347 30.643 30.300 -0.007 0.000 1.179 147 R HN 0.500 nan 8.270 nan 0.000 0.600 148 T N -3.825 110.739 114.554 0.017 0.000 2.975 148 T HA 0.166 4.515 4.350 -0.001 0.000 0.261 148 T C 0.023 174.683 174.700 -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 1.117 115.620 114.554 -0.085 0.000 2.886 149 T HA 0.750 5.099 4.350 -0.001 0.000 0.292 149 T C -0.141 174.540 174.700 -0.032 0.000 1.012 149 T CA -0.333 61.707 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 0.657 nan 8.240 nan 0.000 0.451 150 G N 1.198 109.993 108.800 -0.009 0.000 2.315 150 G HA2 0.487 4.446 3.960 -0.001 0.000 0.294 150 G HA3 0.487 4.446 3.960 -0.001 0.000 0.294 150 G C -2.198 172.695 174.900 -0.010 0.000 1.300 150 G CA -0.765 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 0.437 120.997 120.570 -0.017 0.000 2.466 151 I HA 0.653 4.823 4.170 -0.001 0.000 0.289 151 I C -0.830 175.279 176.117 -0.013 0.000 1.026 151 I CA -1.063 60.219 61.300 -0.031 0.000 1.078 151 I CB 1.788 39.752 38.000 -0.061 0.000 1.249 151 I HN 0.342 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 -0.001 0.000 0.278 152 V C -0.111 175.990 176.094 0.011 0.000 1.037 152 V CA -0.581 61.719 62.300 0.001 0.000 0.900 152 V CB 1.490 33.311 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 -0.001 0.000 0.289 153 L C -0.507 176.382 176.870 0.033 0.000 1.046 153 L CA 0.267 55.126 54.840 0.032 0.000 0.816 153 L CB 0.913 42.995 42.059 0.039 0.000 1.197 153 L HN 0.628 nan 8.230 nan 0.000 0.427 154 D N 2.896 123.326 120.400 0.050 0.000 2.308 154 D HA 0.504 5.143 4.640 -0.001 0.000 0.242 154 D C -1.421 174.914 176.300 0.058 0.000 1.059 154 D CA 0.019 54.051 54.000 0.053 0.000 0.830 154 D CB 1.865 42.702 40.800 0.062 0.000 1.161 154 D HN 0.423 nan 8.370 nan 0.000 0.494 155 S N 1.942 117.659 115.700 0.029 0.000 2.750 155 S HA 0.683 5.152 4.470 -0.001 0.000 0.276 155 S C 0.002 174.601 174.600 -0.001 0.000 1.165 155 S CA -0.383 57.824 58.200 0.011 0.000 1.047 155 S CB 0.738 63.934 63.200 -0.006 0.000 1.056 155 S HN 0.550 nan 8.310 nan 0.000 0.481 156 G N 2.688 111.495 108.800 0.011 0.000 3.387 156 G HA2 0.264 4.223 3.960 -0.001 0.000 0.194 156 G HA3 0.264 4.223 3.960 -0.001 0.000 0.194 156 G C 0.247 175.147 174.900 0.001 0.000 1.417 156 G CA 0.121 45.223 45.100 0.002 0.000 0.777 156 G HN 0.587 nan 8.290 nan 0.000 0.721 157 D N -1.401 119.003 120.400 0.007 0.000 2.338 157 D HA 0.161 4.801 4.640 -0.001 0.000 0.224 157 D C 2.202 178.497 176.300 -0.008 0.000 0.967 157 D CA 1.334 55.333 54.000 -0.002 0.000 0.896 157 D CB 0.164 40.965 40.800 0.001 0.000 1.028 157 D HN 0.363 nan 8.370 nan 0.000 0.493 158 G N -0.501 108.301 108.800 0.004 0.000 2.743 158 G HA2 0.271 4.230 3.960 -0.001 0.000 0.206 158 G HA3 0.271 4.230 3.960 -0.001 0.000 0.206 158 G C 0.085 175.105 174.900 0.201 0.000 1.115 158 G CA 0.387 45.509 45.100 0.038 0.000 0.782 158 G HN 0.211 nan 8.290 nan 0.000 0.524 159 V N -1.441 118.536 119.914 0.106 0.000 2.914 159 V HA 0.788 4.907 4.120 -0.001 0.000 0.314 159 V C -0.600 175.464 176.094 -0.050 0.000 1.084 159 V CA -0.818 61.480 62.300 -0.003 0.000 0.963 159 V CB 1.467 33.262 31.823 -0.047 0.000 1.025 159 V HN -0.076 nan 8.190 nan 0.000 0.432 160 T N 1.507 115.962 114.554 -0.165 0.000 2.885 160 T HA 0.755 5.105 4.350 -0.001 0.000 0.285 160 T C -1.038 173.516 174.700 -0.243 0.000 1.019 160 T CA -0.241 61.784 62.100 -0.125 0.000 1.010 160 T CB 1.182 69.986 68.868 -0.107 0.000 1.022 160 T HN 0.948 nan 8.240 nan 0.000 0.466 161 H N 0.670 119.719 119.070 -0.035 0.000 3.008 161 H HA 0.514 5.069 4.556 -0.001 0.000 0.354 161 H C -0.983 174.323 175.328 -0.038 0.000 1.252 161 H CA -0.889 55.136 56.048 -0.039 0.000 1.117 161 H CB 1.496 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 0.588 119.360 118.700 0.120 0.000 2.448 162 N HA 0.443 5.183 4.740 -0.001 0.000 0.279 162 N C -1.689 173.820 175.510 -0.001 0.000 1.025 162 N CA -0.500 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 0.124 nan 8.380 nan 0.000 0.495 163 V N 3.149 123.043 119.914 -0.033 0.000 2.357 163 V HA 0.459 4.579 4.120 -0.001 0.000 0.281 163 V C -2.362 173.681 176.094 -0.085 0.000 1.015 163 V CA -1.778 60.472 62.300 -0.083 0.000 0.827 163 V CB 1.468 33.224 31.823 -0.112 0.000 1.018 163 V HN 0.527 nan 8.190 nan 0.000 0.432 164 P HA 0.426 nan 4.420 nan 0.000 0.276 164 P C -0.662 176.587 177.300 -0.085 0.000 1.243 164 P CA 0.074 63.122 63.100 -0.086 0.000 0.768 164 P CB 0.681 32.319 31.700 -0.103 0.000 0.856 165 I N 3.892 124.441 120.570 -0.036 0.000 2.465 165 I HA 0.369 4.538 4.170 -0.001 0.000 0.291 165 I C -0.813 175.342 176.117 0.063 0.000 1.014 165 I CA -0.871 60.417 61.300 -0.020 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 5.548 125.857 120.300 0.015 0.000 2.326 166 Y HA 0.289 4.839 4.550 -0.000 0.000 0.331 166 Y C 0.360 176.313 175.900 0.089 0.000 0.962 166 Y CA -0.600 57.535 58.100 0.058 0.000 1.167 166 Y CB 0.903 39.413 38.460 0.083 0.000 1.148 166 Y HN 0.604 nan 8.280 nan 0.000 0.463 167 E N 4.268 124.211 120.200 -0.428 0.000 2.365 167 E HA -0.286 4.063 4.350 -0.001 0.000 0.237 167 E C 1.127 177.714 176.600 -0.021 0.000 1.238 167 E CA 1.578 57.845 56.400 -0.222 0.000 0.718 167 E CB -1.386 28.179 29.700 -0.224 0.000 1.218 167 E HN 1.230 nan 8.360 nan 0.000 0.387 168 G N -0.632 108.171 108.800 0.004 0.000 2.232 168 G HA2 -0.371 3.589 3.960 -0.001 0.000 0.226 168 G HA3 -0.371 3.589 3.960 -0.001 0.000 0.226 168 G C -0.125 174.832 174.900 0.095 0.000 0.996 168 G CA 0.098 45.217 45.100 0.032 0.000 0.626 168 G HN 0.361 nan 8.290 nan 0.000 0.509 169 Y N 2.773 123.088 120.300 0.026 0.000 2.425 169 Y HA 0.678 5.227 4.550 -0.001 0.000 0.347 169 Y C 0.557 176.477 175.900 0.035 0.000 0.976 169 Y CA -0.738 57.383 58.100 0.035 0.000 1.190 169 Y CB 0.456 38.953 38.460 0.063 0.000 1.136 169 Y HN 0.680 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 0.283 4.603 4.320 -0.001 0.000 0.242 170 A C -0.535 176.598 177.584 -0.753 0.000 1.069 170 A CA -0.351 51.435 52.037 -0.419 0.000 0.763 170 A CB -0.191 18.642 19.000 -0.279 0.000 1.001 170 A HN 0.906 nan 8.150 nan 0.000 0.498 171 L N 5.901 126.816 121.223 -0.514 0.000 2.328 171 L HA 0.221 4.560 4.340 -0.001 0.000 0.280 171 L C -1.020 175.506 176.870 -0.574 0.000 1.111 171 L CA -1.539 52.976 54.840 -0.542 0.000 0.909 171 L CB 0.916 42.771 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 0.989 178.149 177.300 -0.232 0.000 1.158 172 P CA 1.809 64.777 63.100 -0.219 0.000 0.895 172 P CB -0.221 31.474 31.700 -0.009 0.000 0.792 173 H N -1.720 117.337 119.070 -0.021 0.000 2.553 173 H HA 0.465 5.021 4.556 -0.000 0.000 0.269 173 H C 1.196 176.510 175.328 -0.024 0.000 1.011 173 H CA 0.828 56.869 56.048 -0.012 0.000 1.150 173 H CB -0.413 29.349 29.762 0.000 0.000 1.339 173 H HN 0.186 nan 8.280 nan 0.000 0.604 174 A N 0.976 123.546 122.820 -0.417 0.000 2.456 174 A HA 0.274 4.594 4.320 -0.001 0.000 0.237 174 A C 0.869 178.368 177.584 -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 19.156 19.000 -0.235 0.000 1.079 174 A HN 0.179 nan 8.150 nan 0.000 0.536 175 I N 2.340 122.821 120.570 -0.148 0.000 2.683 175 I HA 0.064 4.234 4.170 -0.001 0.000 0.286 175 I C -0.095 176.015 176.117 -0.012 0.000 1.175 175 I CA 0.773 62.030 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 0.474 4.954 4.480 -0.001 0.000 0.308 176 M C -0.588 175.721 176.300 0.015 0.000 1.127 176 M CA -0.585 54.719 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 2.374 122.829 120.500 -0.076 0.000 2.534 177 R HA 0.730 5.069 4.340 -0.001 0.000 0.301 177 R C -2.105 174.051 176.300 -0.239 0.000 0.961 177 R CA -0.688 55.242 56.100 -0.282 0.000 0.871 177 R CB 1.668 31.807 30.300 -0.269 0.000 1.170 177 R HN 0.642 nan 8.270 nan 0.000 0.446 178 L N 4.254 125.311 121.223 -0.275 0.000 2.372 178 L HA 0.386 4.725 4.340 -0.001 0.000 0.273 178 L C -1.195 175.529 176.870 -0.243 0.000 0.989 178 L CA -0.316 54.399 54.840 -0.208 0.000 0.841 178 L CB 1.745 43.711 42.059 -0.156 0.000 1.225 178 L HN 0.639 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 0.294 4.933 4.640 -0.001 0.000 0.231 179 D C -0.689 175.508 176.300 -0.171 0.000 1.105 179 D CA 0.482 54.278 54.000 -0.339 0.000 1.024 179 D CB -0.399 40.062 40.800 -0.565 0.000 1.123 179 D HN 0.380 nan 8.370 nan 0.000 0.470 180 L N -1.675 119.478 121.223 -0.117 0.000 2.528 180 L HA 0.865 5.204 4.340 -0.001 0.000 0.267 180 L C -0.943 175.894 176.870 -0.056 0.000 0.961 180 L CA -0.951 53.845 54.840 -0.073 0.000 0.866 180 L CB 1.569 43.569 42.059 -0.098 0.000 1.248 180 L HN -0.058 nan 8.230 nan 0.000 0.404 181 A N 2.574 125.383 122.820 -0.018 0.000 3.005 181 A HA 0.829 5.148 4.320 -0.001 0.000 0.282 181 A C 0.980 178.578 177.584 0.024 0.000 1.218 181 A CA -0.127 51.910 52.037 -0.001 0.000 0.703 181 A CB 0.036 19.039 19.000 0.006 0.000 1.387 181 A HN 1.094 nan 8.150 nan 0.000 0.592 182 G N -0.514 108.306 108.800 0.034 0.000 2.462 182 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.220 182 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.220 182 G C 1.438 176.361 174.900 0.039 0.000 1.121 182 G CA 1.364 46.499 45.100 0.057 0.000 0.758 182 G HN 0.713 nan 8.290 nan 0.000 0.559 183 R N 0.418 120.922 120.500 0.007 0.000 2.062 183 R HA -0.062 4.277 4.340 -0.001 0.000 0.231 183 R C 2.200 178.497 176.300 -0.004 0.000 1.136 183 R CA 1.837 57.926 56.100 -0.018 0.000 0.948 183 R CB -0.336 29.924 30.300 -0.067 0.000 0.845 183 R HN 0.285 nan 8.270 nan 0.000 0.430 184 D N 0.448 120.850 120.400 0.003 0.000 2.123 184 D HA -0.187 4.452 4.640 -0.001 0.000 0.196 184 D C 1.733 178.065 176.300 0.052 0.000 0.992 184 D CA 1.071 55.080 54.000 0.016 0.000 0.833 184 D CB -0.091 40.709 40.800 -0.001 0.000 0.954 184 D HN 0.129 nan 8.370 nan 0.000 0.455 185 L N 0.317 121.576 121.223 0.060 0.000 2.201 185 L HA -0.084 4.255 4.340 -0.001 0.000 0.212 185 L C 2.265 179.202 176.870 0.113 0.000 1.105 185 L CA 1.538 56.442 54.840 0.106 0.000 0.775 185 L CB -0.767 41.366 42.059 0.124 0.000 0.913 185 L HN 0.053 nan 8.230 nan 0.000 0.440 186 T N -1.411 113.180 114.554 0.062 0.000 2.942 186 T HA -0.097 4.252 4.350 -0.001 0.000 0.265 186 T C 1.293 175.984 174.700 -0.014 0.000 1.062 186 T CA 1.181 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 -0.001 0.000 0.208 187 D C 1.438 177.768 176.300 0.049 0.000 0.962 187 D CA 0.430 54.438 54.000 0.013 0.000 0.865 187 D CB -0.170 40.641 40.800 0.019 0.000 0.939 187 D HN 0.410 nan 8.370 nan 0.000 0.510 188 Y N 1.004 121.287 120.300 -0.028 0.000 2.286 188 Y HA -0.033 4.517 4.550 -0.001 0.000 0.293 188 Y C 1.910 177.792 175.900 -0.029 0.000 1.124 188 Y CA 0.662 58.753 58.100 -0.015 0.000 1.178 188 Y CB -0.323 38.140 38.460 0.005 0.000 1.010 188 Y HN -0.061 nan 8.280 nan 0.000 0.536 189 L N 0.251 121.385 121.223 -0.149 0.000 2.046 189 L HA -0.184 4.156 4.340 -0.001 0.000 0.208 189 L C 2.322 179.035 176.870 -0.263 0.000 1.077 189 L CA 2.224 56.915 54.840 -0.249 0.000 0.747 189 L CB -1.076 40.898 42.059 -0.143 0.000 0.896 189 L HN 0.396 nan 8.230 nan 0.000 0.432 190 M N 0.331 119.798 119.600 -0.221 0.000 2.151 190 M HA -0.300 4.180 4.480 -0.001 0.000 0.256 190 M C 2.203 178.445 176.300 -0.096 0.000 1.072 190 M CA 2.777 57.945 55.300 -0.220 0.000 1.090 190 M CB -0.495 32.016 32.600 -0.149 0.000 1.294 190 M HN 0.501 nan 8.290 nan 0.000 0.415 191 K N 0.540 120.874 120.400 -0.110 0.000 2.001 191 K HA -0.094 4.226 4.320 -0.001 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 -0.082 0.000 0.932 191 K CB -1.614 30.842 32.500 -0.074 0.000 0.715 191 K HN 0.654 nan 8.250 nan 0.000 0.437 192 I N -1.324 119.057 120.570 -0.315 0.000 2.850 192 I HA -0.054 4.115 4.170 -0.001 0.000 0.266 192 I C 1.656 177.712 176.117 -0.102 0.000 1.257 192 I CA 0.819 61.958 61.300 -0.269 0.000 1.465 192 I CB -0.227 37.514 38.000 -0.432 0.000 1.091 192 I HN 0.095 nan 8.210 nan 0.000 0.467 193 L N 1.454 122.672 121.223 -0.008 0.000 2.357 193 L HA 0.025 4.364 4.340 -0.001 0.000 0.211 193 L C 2.641 179.766 176.870 0.426 0.000 1.075 193 L CA 2.031 57.004 54.840 0.220 0.000 0.830 193 L CB -0.521 41.623 42.059 0.141 0.000 0.996 193 L HN 0.454 nan 8.230 nan 0.000 0.467 194 T N -3.645 111.106 114.554 0.330 0.000 2.904 194 T HA -0.187 4.163 4.350 -0.001 0.000 0.267 194 T C 1.706 176.438 174.700 0.054 0.000 1.059 194 T CA 1.274 63.514 62.100 0.233 0.000 1.137 194 T CB -0.380 68.594 68.868 0.177 0.000 0.879 194 T HN 0.418 nan 8.240 nan 0.000 0.467 195 E N 0.627 120.836 120.200 0.015 0.000 2.204 195 E HA -0.107 4.243 4.350 -0.001 0.000 0.194 195 E C 2.316 178.866 176.600 -0.083 0.000 0.989 195 E CA 0.250 56.622 56.400 -0.047 0.000 0.824 195 E CB -0.047 29.614 29.700 -0.066 0.000 0.756 195 E HN 0.207 nan 8.360 nan 0.000 0.477 196 R N 0.229 120.684 120.500 -0.076 0.000 2.339 196 R HA -0.041 4.298 4.340 -0.001 0.000 0.199 196 R C 0.212 176.280 176.300 -0.386 0.000 1.018 196 R CA 0.959 56.961 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 0.441 109.037 108.800 -0.340 0.000 2.683 197 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.234 197 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.234 197 G C -0.962 173.613 174.900 -0.542 0.000 1.135 197 G CA -0.354 44.519 45.100 -0.378 0.000 0.975 197 G HN 0.230 nan 8.290 nan 0.000 0.511 198 Y N -0.809 119.423 120.300 -0.113 0.000 2.715 198 Y HA 0.837 5.386 4.550 -0.001 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 1.960 40.208 38.460 -0.353 0.000 1.298 198 Y HN 0.337 nan 8.280 nan 0.000 0.477 199 S N 0.786 116.246 115.700 -0.400 0.000 2.720 199 S HA 0.588 5.058 4.470 -0.001 0.000 0.278 199 S C -1.996 172.208 174.600 -0.660 0.000 1.172 199 S CA -0.513 57.446 58.200 -0.401 0.000 1.019 199 S CB -0.034 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 4.417 124.378 119.950 0.019 0.000 2.307 200 F HA 0.303 4.829 4.527 -0.001 0.000 0.369 200 F C 1.168 176.968 175.800 0.000 0.000 1.076 200 F CA -0.659 57.338 58.000 -0.005 0.000 1.149 200 F CB 0.657 39.645 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 -0.001 0.000 0.236 201 V C 1.143 177.266 176.094 0.047 0.000 1.062 201 V CA 0.686 63.008 62.300 0.037 0.000 1.081 201 V CB -0.909 30.910 31.823 -0.007 0.000 0.751 201 V HN 0.537 nan 8.190 nan 0.000 0.484 202 T N -2.262 112.317 114.554 0.041 0.000 2.788 202 T HA 0.158 4.508 4.350 -0.001 0.000 0.287 202 T C 1.112 175.842 174.700 0.050 0.000 1.007 202 T CA 0.637 62.760 62.100 0.037 0.000 1.005 202 T CB 1.020 69.904 68.868 0.026 0.000 1.012 202 T HN 0.298 nan 8.240 nan 0.000 0.530 203 T N -0.147 114.429 114.554 0.036 0.000 2.962 203 T HA 0.044 4.394 4.350 -0.001 0.000 0.270 203 T C 1.939 176.662 174.700 0.038 0.000 1.088 203 T CA 1.031 63.152 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 0.459 123.303 122.820 0.040 0.000 2.206 204 A HA 0.089 4.408 4.320 -0.001 0.000 0.211 204 A C 2.116 179.743 177.584 0.073 0.000 1.158 204 A CA 0.645 52.710 52.037 0.046 0.000 0.761 204 A CB -0.092 18.931 19.000 0.039 0.000 0.801 204 A HN 0.469 nan 8.150 nan 0.000 0.473 205 E N -0.137 120.122 120.200 0.099 0.000 2.110 205 E HA -0.053 4.296 4.350 -0.001 0.000 0.193 205 E C 2.034 178.730 176.600 0.160 0.000 0.950 205 E CA 0.891 57.404 56.400 0.188 0.000 0.840 205 E CB -0.557 29.277 29.700 0.223 0.000 0.809 205 E HN 0.565 nan 8.360 nan 0.000 0.465 206 R N 2.217 122.781 120.500 0.106 0.000 2.115 206 R HA -0.231 4.108 4.340 -0.001 0.000 0.239 206 R C 2.071 178.346 176.300 -0.042 0.000 1.133 206 R CA 2.433 58.547 56.100 0.023 0.000 0.935 206 R CB -0.650 29.669 30.300 0.032 0.000 0.853 206 R HN 0.203 nan 8.270 nan 0.000 0.433 207 E N -0.467 119.727 120.200 -0.011 0.000 2.085 207 E HA -0.178 4.171 4.350 -0.001 0.000 0.194 207 E C 1.975 178.549 176.600 -0.043 0.000 0.994 207 E CA 1.569 57.959 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 0.098 120.643 120.570 -0.041 0.000 3.001 208 I HA -0.133 4.037 4.170 -0.001 0.000 0.268 208 I C 1.998 177.986 176.117 -0.216 0.000 1.267 208 I CA 0.192 61.449 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 1.068 120.811 119.914 -0.285 0.000 2.490 209 V HA -0.267 3.852 4.120 -0.001 0.000 0.250 209 V C 2.564 178.503 176.094 -0.259 0.000 1.061 209 V CA 2.017 64.069 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 -0.362 120.039 120.500 -0.164 0.000 2.092 210 R HA -0.169 4.171 4.340 -0.001 0.000 0.231 210 R C 2.145 178.401 176.300 -0.073 0.000 1.119 210 R CA 1.836 57.883 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 0.650 nan 8.270 nan 0.000 0.440 211 D N 0.142 120.485 120.400 -0.094 0.000 2.277 211 D HA -0.075 4.565 4.640 -0.001 0.000 0.208 211 D C 1.846 178.070 176.300 -0.127 0.000 0.962 211 D CA 0.521 54.489 54.000 -0.053 0.000 0.865 211 D CB 0.182 40.990 40.800 0.013 0.000 0.939 211 D HN 0.309 nan 8.370 nan 0.000 0.510 212 I N 0.740 121.123 120.570 -0.312 0.000 2.162 212 I HA -0.214 3.956 4.170 -0.001 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 1.197 121.554 120.400 -0.072 0.000 2.034 213 K HA -0.286 4.034 4.320 -0.001 0.000 0.214 213 K C 1.940 178.629 176.600 0.149 0.000 1.051 213 K CA 2.183 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 0.352 nan 8.250 nan 0.000 0.446 214 E N 0.154 120.405 120.200 0.085 0.000 2.031 214 E HA -0.182 4.167 4.350 -0.001 0.000 0.193 214 E C 2.202 178.872 176.600 0.115 0.000 0.994 214 E CA 1.515 57.963 56.400 0.080 0.000 0.800 214 E CB 0.021 29.737 29.700 0.027 0.000 0.752 214 E HN 0.319 nan 8.360 nan 0.000 0.447 215 K N 0.358 120.825 120.400 0.112 0.000 2.025 215 K HA -0.048 4.271 4.320 -0.001 0.000 0.207 215 K C 2.142 178.858 176.600 0.194 0.000 1.049 215 K CA 0.969 57.346 56.287 0.150 0.000 0.933 215 K CB 0.028 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 0.254 121.576 121.223 0.164 0.000 2.513 216 L HA 0.103 4.443 4.340 -0.001 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 0.272 42.365 42.059 0.057 0.000 1.026 216 L HN 0.104 nan 8.230 nan 0.000 0.469 217 C N 0.608 120.075 119.300 0.279 0.000 2.644 217 C HA 0.270 4.729 4.460 -0.001 0.000 0.417 217 C C -0.010 175.382 174.990 0.670 0.000 1.304 217 C CA -0.134 59.107 59.018 0.372 0.000 2.035 217 C CB -0.391 27.510 27.740 0.268 0.000 2.673 217 C HN 0.139 nan 8.230 nan 0.000 0.602 218 Y N 0.626 121.055 120.300 0.214 0.000 2.536 218 Y HA 0.584 5.134 4.550 -0.001 0.000 0.347 218 Y C -0.064 175.989 175.900 0.254 0.000 1.000 218 Y CA -1.124 57.114 58.100 0.229 0.000 1.051 218 Y CB 1.483 40.078 38.460 0.224 0.000 1.259 218 Y HN 0.313 nan 8.280 nan 0.000 0.468 219 V N 2.724 122.775 119.914 0.227 0.000 2.349 219 V HA 0.669 4.789 4.120 -0.001 0.000 0.284 219 V C -0.086 175.831 176.094 -0.294 0.000 1.014 219 V CA -1.060 61.327 62.300 0.144 0.000 0.826 219 V CB 0.865 32.813 31.823 0.209 0.000 1.009 219 V HN 0.865 nan 8.190 nan 0.000 0.431 220 A N 6.050 128.385 122.820 -0.808 0.000 2.354 220 A HA 0.805 5.124 4.320 -0.001 0.000 0.269 220 A C -0.140 176.742 177.584 -1.170 0.000 1.109 220 A CA -0.428 51.072 52.037 -0.895 0.000 0.800 220 A CB 0.447 18.958 19.000 -0.815 0.000 1.045 220 A HN 0.977 nan 8.150 nan 0.000 0.489 221 L N -0.100 120.758 121.223 -0.608 0.000 2.292 221 L HA 0.649 4.988 4.340 -0.001 0.000 0.284 221 L C -0.030 176.620 176.870 -0.366 0.000 1.065 221 L CA -0.577 53.992 54.840 -0.451 0.000 0.806 221 L CB 0.600 42.489 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 -0.001 0.000 0.239 222 D C 0.139 176.350 176.300 -0.147 0.000 1.136 222 D CA 0.557 54.455 54.000 -0.170 0.000 0.898 222 D CB -0.646 40.075 40.800 -0.132 0.000 0.959 222 D HN 0.604 nan 8.370 nan 0.000 0.415 223 F N 0.695 120.541 119.950 -0.174 0.000 2.502 223 F HA 0.034 4.561 4.527 -0.001 0.000 0.298 223 F C 2.244 178.000 175.800 -0.073 0.000 1.111 223 F CA 1.363 59.258 58.000 -0.175 0.000 1.445 223 F CB -0.080 38.885 39.000 -0.058 0.000 1.081 223 F HN 0.503 nan 8.300 nan 0.000 0.558 224 E N 0.368 120.638 120.200 0.117 0.000 2.001 224 E HA -0.205 4.145 4.350 -0.001 0.000 0.195 224 E C 0.819 177.453 176.600 0.057 0.000 1.002 224 E CA 1.253 57.703 56.400 0.082 0.000 0.819 224 E CB -0.287 29.436 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 -0.012 4.728 4.740 -0.001 0.000 0.269 225 N C 0.080 175.576 175.510 -0.024 0.000 1.204 225 N CA 0.179 53.230 53.050 0.003 0.000 0.947 225 N CB 0.907 39.386 38.487 -0.012 0.000 1.258 225 N HN 0.244 nan 8.380 nan 0.000 0.508 226 E N -0.137 120.044 120.200 -0.032 0.000 2.414 226 E HA 0.209 4.559 4.350 -0.001 0.000 0.208 226 E C 1.687 178.366 176.600 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 29.648 29.700 -0.512 0.000 1.150 226 E HN 0.026 nan 8.360 nan 0.000 0.540 227 M N 0.515 120.268 119.600 0.256 0.000 2.099 227 M HA 0.053 4.532 4.480 -0.001 0.000 0.262 227 M C 2.252 178.660 176.300 0.181 0.000 1.067 227 M CA 1.674 57.176 55.300 0.336 0.000 1.124 227 M CB -1.251 31.506 32.600 0.261 0.000 1.353 227 M HN 0.235 nan 8.290 nan 0.000 0.410 228 A N 0.486 123.374 122.820 0.114 0.000 1.917 228 A HA -0.188 4.131 4.320 -0.001 0.000 0.219 228 A C 2.291 179.916 177.584 0.070 0.000 1.182 228 A CA 2.632 54.713 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 0.417 115.015 114.554 0.073 0.000 2.746 229 T HA -0.029 4.321 4.350 -0.001 0.000 0.267 229 T C 2.153 176.911 174.700 0.096 0.000 1.039 229 T CA 1.597 63.738 62.100 0.069 0.000 1.142 229 T CB -0.607 68.294 68.868 0.055 0.000 0.866 229 T HN 0.649 nan 8.240 nan 0.000 0.444 230 A N 1.803 124.713 122.820 0.151 0.000 1.917 230 A HA 0.070 4.389 4.320 -0.001 0.000 0.219 230 A C 2.713 180.348 177.584 0.084 0.000 1.182 230 A CA 2.014 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 -0.643 122.221 122.820 0.073 0.000 1.877 231 A HA -0.056 4.264 4.320 -0.001 0.000 0.216 231 A C 2.386 179.991 177.584 0.035 0.000 1.186 231 A CA 1.974 54.038 52.037 0.046 0.000 0.620 231 A CB -0.905 18.120 19.000 0.043 0.000 0.822 231 A HN 0.474 nan 8.150 nan 0.000 0.443 232 S N -0.133 115.589 115.700 0.037 0.000 2.442 232 S HA -0.004 4.465 4.470 -0.001 0.000 0.236 232 S C 0.730 175.347 174.600 0.028 0.000 1.007 232 S CA 0.831 59.048 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 1.931 117.653 115.700 0.037 0.000 3.310 233 S HA -0.120 4.350 4.470 -0.001 0.000 0.431 233 S C 0.414 175.033 174.600 0.031 0.000 0.807 233 S CA 0.248 58.470 58.200 0.036 0.000 1.358 233 S CB -0.909 62.307 63.200 0.027 0.000 1.027 233 S HN 0.806 nan 8.310 nan 0.000 0.666 234 S N 1.689 117.412 115.700 0.039 0.000 2.671 234 S HA 0.645 5.114 4.470 -0.001 0.000 0.272 234 S C 0.854 175.474 174.600 0.034 0.000 1.174 234 S CA -0.263 57.957 58.200 0.035 0.000 1.004 234 S CB 1.117 64.340 63.200 0.039 0.000 1.077 234 S HN 1.165 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 -0.001 0.000 0.229 235 S C 0.979 175.597 174.600 0.030 0.000 1.416 235 S CA -0.386 57.830 58.200 0.027 0.000 1.197 235 S CB -1.287 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 -2.116 119.131 121.223 0.040 0.000 2.354 236 L HA 0.392 4.732 4.340 -0.001 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 -0.443 41.671 42.059 0.092 0.000 0.973 236 L HN 0.112 nan 8.230 nan 0.000 0.461 237 E N 2.250 122.466 120.200 0.027 0.000 2.459 237 E HA 0.027 4.377 4.350 -0.001 0.000 0.264 237 E C -0.653 175.952 176.600 0.008 0.000 1.055 237 E CA 0.651 57.062 56.400 0.018 0.000 0.957 237 E CB 0.633 30.348 29.700 0.026 0.000 0.952 237 E HN 0.078 nan 8.360 nan 0.000 0.448 238 K N 0.713 121.119 120.400 0.012 0.000 2.656 238 K HA 0.199 4.518 4.320 -0.001 0.000 0.253 238 K C -1.319 175.312 176.600 0.051 0.000 1.002 238 K CA -0.152 56.146 56.287 0.019 0.000 0.880 238 K CB 1.601 34.094 32.500 -0.011 0.000 1.232 238 K HN 0.223 nan 8.250 nan 0.000 0.456 239 S N 2.981 118.716 115.700 0.058 0.000 2.475 239 S HA 0.365 4.834 4.470 -0.001 0.000 0.281 239 S C -1.339 173.323 174.600 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 63.403 63.200 0.057 0.000 0.972 239 S HN 0.452 nan 8.310 nan 0.000 0.486 240 Y N 3.069 123.361 120.300 -0.012 0.000 2.360 240 Y HA 0.418 4.967 4.550 -0.001 0.000 0.337 240 Y C -0.015 175.875 175.900 -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 5.570 125.598 120.200 -0.288 0.000 2.167 241 E HA 0.289 4.639 4.350 -0.001 0.000 0.284 241 E C -0.931 175.577 176.600 -0.153 0.000 1.016 241 E CA -0.537 55.768 56.400 -0.159 0.000 0.817 241 E CB 0.718 30.323 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 -0.001 0.000 0.212 242 L C -1.440 175.476 176.870 0.076 0.000 1.200 242 L CA -0.608 54.325 54.840 0.155 0.000 0.841 242 L CB -0.126 42.003 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 -0.539 176.772 177.300 0.018 0.000 1.148 243 P CA 1.264 64.392 63.100 0.046 0.000 0.828 243 P CB -0.135 31.596 31.700 0.050 0.000 0.783 244 D N -2.226 118.185 120.400 0.018 0.000 2.541 244 D HA 0.103 4.742 4.640 -0.001 0.000 0.276 244 D C 1.640 177.939 176.300 -0.002 0.000 1.190 244 D CA -0.207 53.797 54.000 0.006 0.000 1.095 244 D CB -0.141 40.664 40.800 0.008 0.000 1.173 244 D HN -0.034 nan 8.370 nan 0.000 0.604 245 G N -0.887 107.911 108.800 -0.004 0.000 2.414 245 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.215 245 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.215 245 G C 1.038 175.938 174.900 -0.001 0.000 1.188 245 G CA 0.187 45.283 45.100 -0.007 0.000 0.783 245 G HN 0.499 nan 8.290 nan 0.000 0.537 246 Q N 1.300 121.103 119.800 0.005 0.000 2.621 246 Q HA -0.100 4.239 4.340 -0.001 0.000 0.323 246 Q C 0.570 176.578 176.000 0.014 0.000 1.097 246 Q CA 0.226 56.034 55.803 0.008 0.000 1.177 246 Q CB -1.061 27.678 28.738 0.002 0.000 1.314 246 Q HN 0.419 nan 8.270 nan 0.000 0.348 247 V N 1.299 121.224 119.914 0.018 0.000 2.409 247 V HA 0.187 4.307 4.120 -0.001 0.000 0.270 247 V C 0.617 176.733 176.094 0.036 0.000 1.019 247 V CA -0.293 62.023 62.300 0.027 0.000 1.066 247 V CB 0.097 31.932 31.823 0.021 0.000 1.021 247 V HN 0.419 nan 8.190 nan 0.000 0.476 248 I N 4.658 125.240 120.570 0.019 0.000 2.440 248 I HA 0.505 4.675 4.170 -0.001 0.000 0.294 248 I C 0.531 176.670 176.117 0.037 0.000 0.995 248 I CA 0.287 61.543 61.300 -0.074 0.000 1.306 248 I CB 1.800 39.643 38.000 -0.261 0.000 1.407 248 I HN 0.835 nan 8.210 nan 0.000 0.501 249 T N 7.159 121.794 114.554 0.135 0.000 2.823 249 T HA 0.664 5.013 4.350 -0.001 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 0.551 69.497 68.868 0.129 0.000 0.960 249 T HN 0.330 nan 8.240 nan 0.000 0.448 250 I N 4.316 124.936 120.570 0.083 0.000 2.497 250 I HA 0.434 4.603 4.170 -0.001 0.000 0.284 250 I C 0.842 176.965 176.117 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 39.864 38.000 0.005 0.000 1.216 250 I HN 0.822 nan 8.210 nan 0.000 0.442 251 G N 3.904 112.702 108.800 -0.003 0.000 2.724 251 G HA2 -0.020 3.939 3.960 -0.001 0.000 0.217 251 G HA3 -0.020 3.939 3.960 -0.001 0.000 0.217 251 G C 0.906 175.775 174.900 -0.052 0.000 1.251 251 G CA 0.348 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 1.317 119.950 118.700 -0.112 0.000 2.176 252 N HA -0.020 4.720 4.740 -0.001 0.000 0.187 252 N C 1.961 177.108 175.510 -0.606 0.000 1.043 252 N CA 1.090 53.963 53.050 -0.296 0.000 0.851 252 N CB -0.236 38.149 38.487 -0.170 0.000 1.018 252 N HN 0.279 nan 8.380 nan 0.000 0.436 253 E N 2.208 122.185 120.200 -0.371 0.000 2.253 253 E HA -0.336 4.013 4.350 -0.001 0.000 0.202 253 E C 1.622 178.082 176.600 -0.233 0.000 1.014 253 E CA 1.028 57.246 56.400 -0.304 0.000 0.823 253 E CB -0.586 29.005 29.700 -0.181 0.000 0.736 253 E HN 0.411 nan 8.360 nan 0.000 0.478 254 R N 0.654 121.039 120.500 -0.192 0.000 2.196 254 R HA -0.226 4.113 4.340 -0.001 0.000 0.259 254 R C 2.126 178.483 176.300 0.095 0.000 1.154 254 R CA 2.536 58.601 56.100 -0.058 0.000 0.976 254 R CB -0.364 29.896 30.300 -0.066 0.000 0.888 254 R HN 0.468 nan 8.270 nan 0.000 0.453 255 F N -2.212 117.842 119.950 0.173 0.000 2.724 255 F HA 0.369 4.895 4.527 -0.001 0.000 0.306 255 F C 1.478 177.370 175.800 0.153 0.000 1.100 255 F CA -0.579 57.614 58.000 0.322 0.000 1.255 255 F CB -0.204 39.135 39.000 0.564 0.000 1.072 255 F HN -0.231 nan 8.300 nan 0.000 0.589 256 R N 0.043 120.500 120.500 -0.073 0.000 2.189 256 R HA -0.088 4.251 4.340 -0.001 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 0.105 0.000 0.989 256 R CB -1.070 29.212 30.300 -0.030 0.000 0.876 256 R HN 0.537 nan 8.270 nan 0.000 0.457 257 C N 1.431 120.844 119.300 0.189 0.000 2.508 257 C HA 0.045 4.504 4.460 -0.001 0.000 0.280 257 C C -0.606 174.375 174.990 -0.015 0.000 1.262 257 C CA 0.492 59.643 59.018 0.223 0.000 1.706 257 C CB -0.829 26.957 27.740 0.078 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 1.264 178.515 177.300 -0.082 0.000 1.156 258 P CA 1.147 64.095 63.100 -0.254 0.000 0.787 258 P CB -0.286 31.198 31.700 -0.360 0.000 0.802 259 E N -0.717 119.323 120.200 -0.268 0.000 2.331 259 E HA -0.143 4.207 4.350 -0.001 0.000 0.199 259 E C 1.091 177.264 176.600 -0.712 0.000 1.008 259 E CA 1.117 57.133 56.400 -0.640 0.000 0.843 259 E CB -0.252 28.715 29.700 -1.221 0.000 0.761 259 E HN 0.207 nan 8.360 nan 0.000 0.507 260 T N 0.834 115.022 114.554 -0.609 0.000 2.821 260 T HA -0.125 4.224 4.350 -0.001 0.000 0.267 260 T C 1.776 176.200 174.700 -0.461 0.000 1.046 260 T CA 0.750 62.465 62.100 -0.643 0.000 1.139 260 T CB -0.118 68.458 68.868 -0.487 0.000 0.871 260 T HN 0.200 nan 8.240 nan 0.000 0.454 261 L N -0.282 120.689 121.223 -0.419 0.000 2.187 261 L HA -0.069 4.270 4.340 -0.001 0.000 0.213 261 L C 1.958 178.464 176.870 -0.607 0.000 1.100 261 L CA 1.282 55.826 54.840 -0.494 0.000 0.765 261 L CB -0.490 41.219 42.059 -0.583 0.000 0.904 261 L HN 0.259 nan 8.230 nan 0.000 0.437 262 F N -1.056 118.841 119.950 -0.088 0.000 2.582 262 F HA 0.070 4.596 4.527 -0.001 0.000 0.290 262 F C 0.833 176.601 175.800 -0.053 0.000 1.115 262 F CA -0.043 57.972 58.000 0.025 0.000 1.445 262 F CB 0.069 39.074 39.000 0.008 0.000 1.126 262 F HN -0.031 nan 8.300 nan 0.000 0.574 263 Q N 0.077 119.784 119.800 -0.154 0.000 2.454 263 Q HA 0.277 4.616 4.340 -0.001 0.000 0.255 263 Q C -2.150 173.674 176.000 -0.293 0.000 1.034 263 Q CA -1.593 54.070 55.803 -0.232 0.000 0.736 263 Q CB 1.609 30.093 28.738 -0.423 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 0.760 178.024 177.300 -0.060 0.000 1.160 264 P CA 0.792 63.813 63.100 -0.131 0.000 0.777 264 P CB 0.416 32.057 31.700 -0.098 0.000 0.814 265 S N -1.522 114.182 115.700 0.006 0.000 2.440 265 S HA -0.166 4.303 4.470 -0.001 0.000 0.238 265 S C 1.568 176.262 174.600 0.158 0.000 1.010 265 S CA 0.929 59.176 58.200 0.078 0.000 0.972 265 S CB -1.574 61.687 63.200 0.102 0.000 0.774 265 S HN -0.021 nan 8.310 nan 0.000 0.501 266 F N 2.354 122.220 119.950 -0.140 0.000 2.333 266 F HA 0.190 4.717 4.527 -0.001 0.000 0.300 266 F C 1.642 177.301 175.800 -0.236 0.000 1.083 266 F CA -0.237 57.642 58.000 -0.200 0.000 1.395 266 F CB -0.489 38.271 39.000 -0.401 0.000 1.056 266 F HN 0.387 nan 8.300 nan 0.000 0.529 267 I N -4.205 116.347 120.570 -0.029 0.000 3.658 267 I HA 0.545 4.714 4.170 -0.001 0.000 0.328 267 I C 1.161 177.271 176.117 -0.012 0.000 1.567 267 I CA 0.094 61.364 61.300 -0.050 0.000 1.078 267 I CB 0.220 38.139 38.000 -0.135 0.000 1.267 267 I HN 0.027 nan 8.210 nan 0.000 0.495 268 G N 1.831 110.635 108.800 0.006 0.000 2.203 268 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.263 268 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.263 268 G C 0.102 174.996 174.900 -0.010 0.000 1.012 268 G CA 0.404 45.507 45.100 0.004 0.000 0.749 268 G HN 0.498 nan 8.290 nan 0.000 0.512 269 M N -0.105 119.482 119.600 -0.022 0.000 2.209 269 M HA 0.302 4.782 4.480 -0.001 0.000 0.355 269 M C 0.873 177.158 176.300 -0.025 0.000 1.171 269 M CA -0.509 54.770 55.300 -0.034 0.000 1.069 269 M CB 1.179 33.744 32.600 -0.058 0.000 1.622 269 M HN -0.032 nan 8.290 nan 0.000 0.459 270 E N 0.908 121.093 120.200 -0.023 0.000 2.474 270 E HA 0.034 4.383 4.350 -0.001 0.000 0.194 270 E C 0.659 177.245 176.600 -0.024 0.000 1.041 270 E CA 0.120 56.510 56.400 -0.017 0.000 0.874 270 E CB 0.212 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 0.553 116.230 115.700 -0.038 0.000 2.580 271 S HA 0.366 4.835 4.470 -0.001 0.000 0.266 271 S C 0.616 175.188 174.600 -0.047 0.000 1.354 271 S CA -0.289 57.883 58.200 -0.048 0.000 1.008 271 S CB 1.338 64.498 63.200 -0.068 0.000 0.898 271 S HN 0.132 nan 8.310 nan 0.000 0.555 272 A N 1.395 124.184 122.820 -0.051 0.000 2.310 272 A HA 0.664 4.984 4.320 -0.001 0.000 0.260 272 A C 0.744 178.277 177.584 -0.085 0.000 1.112 272 A CA -0.166 51.835 52.037 -0.060 0.000 0.804 272 A CB -0.583 18.379 19.000 -0.062 0.000 1.081 272 A HN 1.344 nan 8.150 nan 0.000 0.499 273 G N -1.361 107.372 108.800 -0.111 0.000 2.471 273 G HA2 0.468 4.428 3.960 -0.001 0.000 0.332 273 G HA3 0.468 4.428 3.960 -0.001 0.000 0.332 273 G C 0.659 175.466 174.900 -0.156 0.000 1.176 273 G CA -0.489 44.551 45.100 -0.099 0.000 0.949 273 G HN 0.506 nan 8.290 nan 0.000 0.488 274 I N 0.746 121.261 120.570 -0.091 0.000 2.242 274 I HA -0.385 3.785 4.170 -0.001 0.000 0.242 274 I C 2.812 178.960 176.117 0.052 0.000 0.998 274 I CA 2.547 63.826 61.300 -0.035 0.000 1.283 274 I CB -0.274 37.646 38.000 -0.133 0.000 0.985 274 I HN 0.774 nan 8.210 nan 0.000 0.415 275 H N -0.564 118.627 119.070 0.202 0.000 2.395 275 H HA -0.016 4.540 4.556 -0.001 0.000 0.299 275 H C 1.889 177.316 175.328 0.164 0.000 1.070 275 H CA 1.504 57.678 56.048 0.210 0.000 1.356 275 H CB -0.759 29.152 29.762 0.248 0.000 1.401 275 H HN 0.509 nan 8.280 nan 0.000 0.524 276 E N 0.400 120.186 120.200 -0.690 0.000 2.107 276 E HA -0.072 4.278 4.350 -0.001 0.000 0.191 276 E C 1.954 178.531 176.600 -0.038 0.000 0.982 276 E CA 1.293 57.521 56.400 -0.286 0.000 0.809 276 E CB 0.166 29.674 29.700 -0.320 0.000 0.756 276 E HN 0.447 nan 8.360 nan 0.000 0.459 277 T N 0.237 114.740 114.554 -0.085 0.000 2.857 277 T HA -0.095 4.255 4.350 -0.001 0.000 0.266 277 T C 1.922 176.632 174.700 0.016 0.000 1.048 277 T CA 1.378 63.462 62.100 -0.026 0.000 1.139 277 T CB -0.232 68.601 68.868 -0.059 0.000 0.874 277 T HN 0.150 nan 8.240 nan 0.000 0.455 278 T N 0.962 115.543 114.554 0.044 0.000 2.665 278 T HA -0.164 4.185 4.350 -0.001 0.000 0.268 278 T C 1.566 176.293 174.700 0.045 0.000 1.035 278 T CA 1.543 63.676 62.100 0.054 0.000 1.151 278 T CB -0.480 68.455 68.868 0.112 0.000 0.862 278 T HN 0.505 nan 8.240 nan 0.000 0.438 279 Y N 1.985 122.286 120.300 0.001 0.000 2.163 279 Y HA -0.106 4.443 4.550 -0.001 0.000 0.288 279 Y C 2.144 178.037 175.900 -0.010 0.000 1.136 279 Y CA 1.522 59.636 58.100 0.022 0.000 1.147 279 Y CB -0.547 37.962 38.460 0.081 0.000 0.987 279 Y HN 0.262 nan 8.280 nan 0.000 0.509 280 N N -0.943 117.817 118.700 0.100 0.000 2.223 280 N HA -0.189 4.550 4.740 -0.001 0.000 0.185 280 N C 1.998 177.451 175.510 -0.095 0.000 1.016 280 N CA 1.015 54.066 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 0.635 116.282 115.700 -0.088 0.000 2.359 281 S HA -0.041 4.428 4.470 -0.001 0.000 0.224 281 S C 1.824 176.332 174.600 -0.154 0.000 1.035 281 S CA 0.894 59.033 58.200 -0.101 0.000 1.018 281 S CB -0.137 63.010 63.200 -0.087 0.000 0.876 281 S HN 0.224 nan 8.310 nan 0.000 0.448 282 I N 0.309 120.736 120.570 -0.239 0.000 2.202 282 I HA -0.122 4.047 4.170 -0.001 0.000 0.242 282 I C 1.837 177.768 176.117 -0.311 0.000 1.091 282 I CA 1.048 62.148 61.300 -0.335 0.000 1.368 282 I CB -0.186 37.475 38.000 -0.565 0.000 1.058 282 I HN 0.283 nan 8.210 nan 0.000 0.410 283 M N 0.178 119.549 119.600 -0.382 0.000 2.691 283 M HA -0.028 4.451 4.480 -0.001 0.000 0.227 283 M C 1.493 177.723 176.300 -0.117 0.000 1.120 283 M CA 1.091 56.241 55.300 -0.251 0.000 1.034 283 M CB -0.377 32.043 32.600 -0.300 0.000 1.675 283 M HN -0.036 nan 8.290 nan 0.000 0.514 284 K N -1.665 118.678 120.400 -0.095 0.000 2.353 284 K HA 0.187 4.506 4.320 -0.001 0.000 0.195 284 K C -0.080 176.531 176.600 0.019 0.000 1.031 284 K CA -0.024 56.249 56.287 -0.024 0.000 1.079 284 K CB 0.478 32.972 32.500 -0.009 0.000 0.857 284 K HN 0.284 nan 8.250 nan 0.000 0.535 285 C N 1.202 120.488 119.300 -0.023 0.000 2.325 285 C HA 0.189 4.649 4.460 -0.001 0.000 0.370 285 C C 0.407 175.393 174.990 -0.007 0.000 1.217 285 C CA -0.980 58.040 59.018 0.005 0.000 2.254 285 C CB 1.043 28.758 27.740 -0.042 0.000 2.282 285 C HN 0.433 nan 8.230 nan 0.000 0.564 286 D N 0.125 120.520 120.400 -0.008 0.000 2.423 286 D HA 0.062 4.702 4.640 -0.001 0.000 0.238 286 D C 0.859 177.140 176.300 -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 41.247 40.800 -0.068 0.000 1.199 286 D HN 0.317 nan 8.370 nan 0.000 0.438 287 I N 2.185 122.743 120.570 -0.020 0.000 2.208 287 I HA -0.209 3.960 4.170 -0.001 0.000 0.245 287 I C 1.850 177.975 176.117 0.013 0.000 1.097 287 I CA 1.250 62.550 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 0.880 121.279 120.400 -0.003 0.000 2.219 288 D HA -0.054 4.586 4.640 -0.001 0.000 0.205 288 D C 2.201 178.516 176.300 0.026 0.000 0.970 288 D CA 1.567 55.572 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 -1.914 118.657 120.570 0.002 0.000 3.603 289 I HA 0.084 4.254 4.170 -0.001 0.000 0.297 289 I C 1.866 178.022 176.117 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 2.533 123.058 120.500 0.040 0.000 2.152 290 R HA -0.096 4.243 4.340 -0.001 0.000 0.232 290 R C 2.083 178.484 176.300 0.168 0.000 1.117 290 R CA 1.344 57.466 56.100 0.037 0.000 0.981 290 R CB -0.446 29.896 30.300 0.069 0.000 0.870 290 R HN 0.549 nan 8.270 nan 0.000 0.451 291 K N 0.841 121.346 120.400 0.175 0.000 2.211 291 K HA -0.122 4.198 4.320 -0.001 0.000 0.203 291 K C 0.911 177.617 176.600 0.176 0.000 1.050 291 K CA 1.368 57.779 56.287 0.206 0.000 0.945 291 K CB -0.069 32.507 32.500 0.127 0.000 0.732 291 K HN 0.045 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 -0.001 0.000 0.196 292 D C 2.088 178.434 176.300 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 0.376 121.622 121.223 0.038 0.000 2.043 293 L HA -0.206 4.134 4.340 -0.001 0.000 0.212 293 L C 2.323 179.173 176.870 -0.034 0.000 1.075 293 L CA 1.395 56.212 54.840 -0.038 0.000 0.752 293 L CB -1.216 40.764 42.059 -0.131 0.000 0.891 293 L HN 0.144 nan 8.230 nan 0.000 0.432 294 Y N -0.744 119.578 120.300 0.037 0.000 2.293 294 Y HA -0.077 4.472 4.550 -0.001 0.000 0.291 294 Y C 2.275 178.197 175.900 0.038 0.000 1.137 294 Y CA 0.955 59.079 58.100 0.041 0.000 1.202 294 Y CB -0.527 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 -0.746 122.187 122.820 0.189 0.000 2.337 295 A HA 0.134 4.454 4.320 -0.001 0.000 0.227 295 A C 0.390 178.020 177.584 0.077 0.000 1.259 295 A CA 0.137 52.244 52.037 0.117 0.000 0.870 295 A CB -0.378 18.675 19.000 0.089 0.000 0.927 295 A HN 0.356 nan 8.150 nan 0.000 0.497 296 N N 0.530 119.271 118.700 0.069 0.000 2.673 296 N HA 0.068 4.808 4.740 -0.001 0.000 0.265 296 N C -1.475 174.053 175.510 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 0.584 119.310 118.700 0.044 0.000 2.469 297 N HA 0.215 4.955 4.740 -0.001 0.000 0.239 297 N C -0.744 174.786 175.510 0.034 0.000 1.053 297 N CA -0.120 52.954 53.050 0.040 0.000 0.937 297 N CB 0.947 39.475 38.487 0.068 0.000 1.163 297 N HN 0.005 nan 8.380 nan 0.000 0.509 298 V N 3.945 123.872 119.914 0.022 0.000 2.481 298 V HA 0.354 4.474 4.120 -0.001 0.000 0.286 298 V C 0.181 176.287 176.094 0.019 0.000 1.042 298 V CA -0.488 61.822 62.300 0.017 0.000 0.928 298 V CB 1.416 33.246 31.823 0.010 0.000 0.986 298 V HN 0.647 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 5.056 4.480 -0.001 0.000 0.342 299 M C -0.199 176.104 176.300 0.005 0.000 1.128 299 M CA 0.287 55.597 55.300 0.017 0.000 1.016 299 M CB 1.834 34.447 32.600 0.021 0.000 1.665 299 M HN 0.840 nan 8.290 nan 0.000 0.445 300 S N 2.143 117.846 115.700 0.005 0.000 2.579 300 S HA 1.016 5.485 4.470 -0.001 0.000 0.272 300 S C -0.520 174.075 174.600 -0.010 0.000 1.141 300 S CA -0.266 57.932 58.200 -0.003 0.000 0.843 300 S CB 1.879 65.087 63.200 0.013 0.000 1.122 300 S HN 1.408 nan 8.310 nan 0.000 0.468 301 G N -0.186 108.596 108.800 -0.029 0.000 2.640 301 G HA2 0.406 4.366 3.960 -0.001 0.000 0.686 301 G HA3 0.406 4.366 3.960 -0.001 0.000 0.686 301 G C 0.624 175.469 174.900 -0.092 0.000 1.229 301 G CA -0.087 44.990 45.100 -0.038 0.000 0.796 301 G HN 1.664 nan 8.290 nan 0.000 0.654 302 G N -0.308 108.431 108.800 -0.102 0.000 2.469 302 G HA2 -0.062 3.897 3.960 -0.001 0.000 0.219 302 G HA3 -0.062 3.897 3.960 -0.001 0.000 0.219 302 G C 1.739 176.506 174.900 -0.222 0.000 1.150 302 G CA 2.358 47.366 45.100 -0.153 0.000 0.763 302 G HN 1.323 nan 8.290 nan 0.000 0.561 303 T N 0.534 114.983 114.554 -0.176 0.000 3.118 303 T HA -0.003 4.346 4.350 -0.001 0.000 0.260 303 T C 2.375 176.921 174.700 -0.257 0.000 1.139 303 T CA 1.551 63.507 62.100 -0.240 0.000 1.085 303 T CB -0.219 68.625 68.868 -0.040 0.000 0.934 303 T HN 0.560 nan 8.240 nan 0.000 0.518 304 T N -0.822 113.636 114.554 -0.161 0.000 3.188 304 T HA 0.218 4.568 4.350 -0.001 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 -0.247 68.606 68.868 -0.025 0.000 1.006 304 T HN 0.115 nan 8.240 nan 0.000 0.552 305 M N 0.265 119.707 119.600 -0.263 0.000 2.514 305 M HA 0.218 4.698 4.480 -0.001 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 -0.719 31.736 32.600 -0.241 0.000 1.390 305 M HN 0.279 nan 8.290 nan 0.000 0.475 306 Y N 2.155 122.459 120.300 0.006 0.000 2.846 306 Y HA -0.006 4.543 4.550 -0.001 0.000 0.352 306 Y C -1.786 174.088 175.900 -0.045 0.000 1.298 306 Y CA -1.712 56.401 58.100 0.022 0.000 1.634 306 Y CB -1.359 37.151 38.460 0.083 0.000 1.214 306 Y HN 0.106 nan 8.280 nan 0.000 0.529 307 P HA 0.010 nan 4.420 nan 0.000 0.264 307 P C 0.813 178.021 177.300 -0.153 0.000 1.179 307 P CA 1.585 64.579 63.100 -0.176 0.000 0.763 307 P CB 0.543 31.988 31.700 -0.426 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 -0.001 0.000 0.248 308 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.248 308 G C 0.715 175.591 174.900 -0.039 0.000 0.991 308 G CA 0.256 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 -0.096 120.503 120.570 0.047 0.000 2.406 309 I HA 0.272 4.442 4.170 -0.001 0.000 0.249 309 I C 2.710 178.902 176.117 0.125 0.000 1.122 309 I CA 2.047 63.441 61.300 0.157 0.000 1.431 309 I CB -0.107 38.007 38.000 0.189 0.000 1.087 309 I HN 0.307 nan 8.210 nan 0.000 0.424 310 A N 0.312 123.164 122.820 0.055 0.000 1.872 310 A HA -0.186 4.133 4.320 -0.001 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 0.038 0.000 0.614 310 A CB -0.743 18.266 19.000 0.015 0.000 0.826 310 A HN 0.444 nan 8.150 nan 0.000 0.442 311 D N -0.524 119.857 120.400 -0.033 0.000 2.104 311 D HA -0.146 4.494 4.640 -0.001 0.000 0.194 311 D C 2.107 178.345 176.300 -0.103 0.000 0.994 311 D CA 0.880 54.840 54.000 -0.067 0.000 0.830 311 D CB -0.328 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 0.216 120.630 120.500 -0.144 0.000 2.073 312 R HA -0.047 4.293 4.340 -0.001 0.000 0.234 312 R C 2.149 178.335 176.300 -0.190 0.000 1.134 312 R CA 0.697 56.638 56.100 -0.265 0.000 0.952 312 R CB -0.423 29.638 30.300 -0.399 0.000 0.850 312 R HN 0.200 nan 8.270 nan 0.000 0.433 313 M N 0.604 120.197 119.600 -0.012 0.000 2.229 313 M HA -0.137 4.342 4.480 -0.001 0.000 0.264 313 M C 2.064 178.396 176.300 0.054 0.000 1.063 313 M CA 1.280 56.634 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 -0.001 0.000 0.204 314 Q C 1.920 177.915 176.000 -0.009 0.000 0.986 314 Q CA 1.399 57.209 55.803 0.012 0.000 0.843 314 Q CB -0.090 28.642 28.738 -0.010 0.000 0.904 314 Q HN 0.284 nan 8.270 nan 0.000 0.420 315 K N 0.435 120.802 120.400 -0.056 0.000 2.296 315 K HA -0.028 4.291 4.320 -0.001 0.000 0.200 315 K C 1.805 178.352 176.600 -0.089 0.000 1.048 315 K CA 0.368 56.608 56.287 -0.078 0.000 0.966 315 K CB 0.176 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 -0.099 0.000 2.072 316 E HA -0.094 4.256 4.350 -0.001 0.000 0.190 316 E C 1.997 178.614 176.600 0.029 0.000 0.982 316 E CA 0.966 57.301 56.400 -0.107 0.000 0.803 316 E CB 0.054 29.649 29.700 -0.175 0.000 0.755 316 E HN 0.445 nan 8.360 nan 0.000 0.453 317 I N -1.167 119.460 120.570 0.096 0.000 3.030 317 I HA -0.039 4.131 4.170 -0.001 0.000 0.270 317 I C 2.191 178.364 176.117 0.092 0.000 1.211 317 I CA 0.941 62.340 61.300 0.164 0.000 1.479 317 I CB -0.528 37.642 38.000 0.283 0.000 1.105 317 I HN -0.146 nan 8.210 nan 0.000 0.447 318 T N 0.931 115.503 114.554 0.030 0.000 2.684 318 T HA -0.112 4.238 4.350 -0.001 0.000 0.267 318 T C 1.930 176.609 174.700 -0.034 0.000 1.036 318 T CA 1.379 63.468 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 0.033 122.832 122.820 -0.035 0.000 2.255 319 A HA 0.481 4.800 4.320 -0.001 0.000 0.206 319 A C 1.990 179.538 177.584 -0.060 0.000 1.193 319 A CA 0.308 52.317 52.037 -0.048 0.000 0.794 319 A CB -0.700 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 -2.184 119.003 121.223 -0.059 0.000 2.803 320 L HA 0.349 4.689 4.340 -0.001 0.000 0.246 320 L C 1.171 178.017 176.870 -0.040 0.000 1.100 320 L CA 0.223 54.965 54.840 -0.162 0.000 0.919 320 L CB 0.253 42.089 42.059 -0.371 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 -0.001 0.000 0.268 321 A C -2.324 175.226 177.584 -0.058 0.000 1.100 321 A CA -1.077 50.968 52.037 0.013 0.000 0.803 321 A CB -0.328 18.461 19.000 -0.351 0.000 1.043 321 A HN -0.029 nan 8.150 nan 0.000 0.488 322 P HA 0.118 nan 4.420 nan 0.000 0.263 322 P C 0.630 177.885 177.300 -0.075 0.000 1.195 322 P CA 0.172 63.250 63.100 -0.036 0.000 0.762 322 P CB 0.716 32.412 31.700 -0.007 0.000 0.799 323 S N 1.420 117.090 115.700 -0.051 0.000 2.462 323 S HA -0.146 4.324 4.470 -0.001 0.000 0.243 323 S C 1.578 176.148 174.600 -0.051 0.000 1.003 323 S CA 1.769 59.937 58.200 -0.053 0.000 0.970 323 S CB -0.965 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 -0.987 113.540 114.554 -0.045 0.000 3.098 324 T HA 0.152 4.501 4.350 -0.001 0.000 0.266 324 T C 0.413 175.086 174.700 -0.046 0.000 1.145 324 T CA 0.372 62.452 62.100 -0.033 0.000 1.092 324 T CB -0.259 68.599 68.868 -0.017 0.000 0.908 324 T HN 0.168 nan 8.240 nan 0.000 0.526 325 M N 1.631 121.176 119.600 -0.091 0.000 2.367 325 M HA 0.448 4.928 4.480 -0.001 0.000 0.339 325 M C -0.341 175.899 176.300 -0.101 0.000 1.177 325 M CA -0.906 54.318 55.300 -0.128 0.000 1.068 325 M CB 1.585 33.993 32.600 -0.320 0.000 1.602 325 M HN -0.048 nan 8.290 nan 0.000 0.457 326 K N 3.180 123.550 120.400 -0.051 0.000 2.213 326 K HA 0.491 4.810 4.320 -0.001 0.000 0.270 326 K C -1.456 175.153 176.600 0.015 0.000 1.002 326 K CA -0.561 55.718 56.287 -0.013 0.000 0.868 326 K CB 0.678 33.190 32.500 0.018 0.000 1.093 326 K HN 0.581 nan 8.250 nan 0.000 0.454 327 I N 3.748 124.325 120.570 0.012 0.000 2.488 327 I HA 0.338 4.507 4.170 -0.001 0.000 0.299 327 I C -0.518 175.643 176.117 0.075 0.000 0.984 327 I CA -0.167 61.176 61.300 0.072 0.000 1.250 327 I CB 1.457 39.479 38.000 0.036 0.000 1.389 327 I HN 0.575 nan 8.210 nan 0.000 0.488 328 K N 6.409 126.868 120.400 0.097 0.000 2.635 328 K HA 0.392 4.712 4.320 -0.001 0.000 0.266 328 K C -1.882 174.757 176.600 0.065 0.000 1.033 328 K CA -0.461 55.864 56.287 0.065 0.000 0.919 328 K CB 0.868 33.400 32.500 0.052 0.000 1.289 328 K HN 0.338 nan 8.250 nan 0.000 0.463 329 I N 6.056 126.659 120.570 0.054 0.000 2.287 329 I HA 0.249 4.418 4.170 -0.001 0.000 0.290 329 I C -0.051 176.085 176.117 0.033 0.000 1.069 329 I CA -0.742 60.588 61.300 0.051 0.000 1.237 329 I CB -0.016 38.018 38.000 0.056 0.000 1.418 329 I HN 0.472 nan 8.210 nan 0.000 0.481 330 I N 5.289 125.876 120.570 0.028 0.000 2.371 330 I HA 0.444 4.613 4.170 -0.001 0.000 0.290 330 I C 0.652 176.777 176.117 0.013 0.000 1.028 330 I CA 0.163 61.472 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 7.734 130.557 122.820 0.006 0.000 2.702 331 A HA 0.747 5.067 4.320 -0.001 0.000 0.305 331 A C -2.550 175.027 177.584 -0.011 0.000 1.213 331 A CA -1.221 50.815 52.037 -0.001 0.000 0.745 331 A CB -0.183 18.818 19.000 0.001 0.000 1.161 331 A HN 0.459 nan 8.150 nan 0.000 0.445 332 P HA 0.276 nan 4.420 nan 0.000 0.274 332 P C -1.735 175.549 177.300 -0.026 0.000 1.246 332 P CA -1.231 61.860 63.100 -0.016 0.000 0.795 332 P CB 0.840 32.532 31.700 -0.012 0.000 1.006 333 P HA -0.119 nan 4.420 nan 0.000 0.218 333 P C 0.406 177.677 177.300 -0.048 0.000 1.152 333 P CA 1.475 64.555 63.100 -0.033 0.000 0.826 333 P CB 0.119 31.807 31.700 -0.019 0.000 0.790 334 E N 0.671 120.854 120.200 -0.028 0.000 2.494 334 E HA -0.074 4.275 4.350 -0.001 0.000 0.193 334 E C 1.902 178.455 176.600 -0.078 0.000 1.074 334 E CA 0.068 56.448 56.400 -0.034 0.000 0.867 334 E CB -1.135 28.596 29.700 0.051 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 -0.296 4.043 4.340 -0.001 0.000 0.253 335 R C 1.548 177.775 176.300 -0.123 0.000 1.172 335 R CA 1.906 57.963 56.100 -0.072 0.000 0.994 335 R CB -0.779 29.484 30.300 -0.061 0.000 0.874 335 R HN 0.367 nan 8.270 nan 0.000 0.462 336 K N -0.606 119.638 120.400 -0.259 0.000 2.360 336 K HA -0.126 4.193 4.320 -0.001 0.000 0.201 336 K C 0.186 176.561 176.600 -0.375 0.000 1.046 336 K CA 1.182 57.253 56.287 -0.360 0.000 0.945 336 K CB -0.005 32.179 32.500 -0.527 0.000 0.750 336 K HN 0.322 nan 8.250 nan 0.000 0.464 337 Y N 0.775 121.095 120.300 0.032 0.000 2.696 337 Y HA 0.352 4.901 4.550 -0.001 0.000 0.260 337 Y C 1.503 177.484 175.900 0.135 0.000 1.165 337 Y CA -1.359 56.795 58.100 0.091 0.000 1.189 337 Y CB 0.412 38.919 38.460 0.079 0.000 1.180 337 Y HN -0.005 nan 8.280 nan 0.000 0.538 338 S N 0.030 115.824 115.700 0.157 0.000 2.359 338 S HA -0.192 4.277 4.470 -0.001 0.000 0.223 338 S C 2.248 176.925 174.600 0.129 0.000 1.039 338 S CA 1.917 60.187 58.200 0.116 0.000 1.042 338 S CB -0.440 62.793 63.200 0.056 0.000 0.915 338 S HN 0.298 nan 8.310 nan 0.000 0.439 339 V N -0.041 119.952 119.914 0.132 0.000 2.250 339 V HA -0.259 3.861 4.120 -0.001 0.000 0.250 339 V C 1.836 178.003 176.094 0.122 0.000 1.060 339 V CA 2.233 64.600 62.300 0.112 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 0.077 121.416 121.300 0.065 0.000 2.381 340 W HA -0.091 4.568 4.660 -0.001 0.000 0.301 340 W C 2.249 178.785 176.519 0.029 0.000 1.205 340 W CA 1.548 58.915 57.345 0.037 0.000 1.285 340 W CB -0.124 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 0.216 120.933 120.570 0.243 0.000 2.315 341 I HA -0.161 4.008 4.170 -0.001 0.000 0.248 341 I C 2.617 178.702 176.117 -0.054 0.000 1.117 341 I CA 1.444 62.827 61.300 0.139 0.000 1.404 341 I CB -1.176 36.953 38.000 0.216 0.000 1.071 341 I HN 0.133 nan 8.210 nan 0.000 0.419 342 G N 0.464 109.251 108.800 -0.022 0.000 2.432 342 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.219 342 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.219 342 G C 1.685 176.560 174.900 -0.041 0.000 1.135 342 G CA 0.843 45.951 45.100 0.014 0.000 0.767 342 G HN 0.502 nan 8.290 nan 0.000 0.550 343 G N 0.104 108.778 108.800 -0.211 0.000 2.408 343 G HA2 -0.102 3.858 3.960 -0.001 0.000 0.215 343 G HA3 -0.102 3.858 3.960 -0.001 0.000 0.215 343 G C 2.016 176.655 174.900 -0.435 0.000 1.156 343 G CA 1.322 46.217 45.100 -0.343 0.000 0.793 343 G HN 0.443 nan 8.290 nan 0.000 0.535 344 S N 0.050 115.417 115.700 -0.554 0.000 2.368 344 S HA -0.057 4.412 4.470 -0.001 0.000 0.225 344 S C 2.366 176.836 174.600 -0.217 0.000 1.030 344 S CA 1.010 58.931 58.200 -0.465 0.000 0.999 344 S CB -0.246 62.652 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 -0.159 4.010 4.170 -0.001 0.000 0.236 345 I C 2.321 178.401 176.117 -0.060 0.000 1.064 345 I CA 1.109 62.370 61.300 -0.065 0.000 1.324 345 I CB -0.400 37.563 38.000 -0.062 0.000 1.044 345 I HN 0.317 nan 8.210 nan 0.000 0.399 346 L N 1.108 122.291 121.223 -0.066 0.000 2.013 346 L HA -0.221 4.118 4.340 -0.001 0.000 0.212 346 L C 2.380 178.873 176.870 -0.628 0.000 1.073 346 L CA 2.373 57.033 54.840 -0.300 0.000 0.753 346 L CB -0.696 41.082 42.059 -0.468 0.000 0.890 346 L HN 0.230 nan 8.230 nan 0.000 0.432 347 A N -1.471 120.975 122.820 -0.623 0.000 2.067 347 A HA -0.067 4.252 4.320 -0.001 0.000 0.217 347 A C 2.322 179.869 177.584 -0.063 0.000 1.156 347 A CA 1.231 52.941 52.037 -0.545 0.000 0.683 347 A CB -0.752 18.092 19.000 -0.261 0.000 0.808 347 A HN 0.648 nan 8.150 nan 0.000 0.455 348 S N -0.827 114.840 115.700 -0.055 0.000 2.501 348 S HA 0.212 4.681 4.470 -0.001 0.000 0.220 348 S C 0.721 175.356 174.600 0.059 0.000 0.997 348 S CA -0.301 57.926 58.200 0.046 0.000 0.919 348 S CB -0.365 62.852 63.200 0.029 0.000 0.778 348 S HN 0.278 nan 8.310 nan 0.000 0.523 349 L N 3.084 124.320 121.223 0.022 0.000 2.514 349 L HA 0.108 4.448 4.340 -0.001 0.000 0.280 349 L C 1.343 178.275 176.870 0.103 0.000 1.223 349 L CA 0.453 55.325 54.840 0.053 0.000 0.864 349 L CB 0.346 42.427 42.059 0.037 0.000 1.118 349 L HN 0.354 nan 8.230 nan 0.000 0.494 350 S N 1.592 117.338 115.700 0.077 0.000 2.383 350 S HA -0.158 4.311 4.470 -0.001 0.000 0.229 350 S C 1.422 176.064 174.600 0.069 0.000 1.030 350 S CA 1.885 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 -0.764 113.828 114.554 0.063 0.000 3.107 351 T HA 0.257 4.607 4.350 -0.001 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 68.572 68.868 0.016 0.000 0.977 351 T HN 0.336 nan 8.240 nan 0.000 0.527 352 F N 1.813 121.684 119.950 -0.133 0.000 2.615 352 F HA 0.223 4.749 4.527 -0.001 0.000 0.297 352 F C 2.403 178.039 175.800 -0.272 0.000 1.124 352 F CA 0.109 57.934 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 0.701 120.490 119.800 -0.019 0.000 2.112 353 Q HA -0.224 4.116 4.340 -0.001 0.000 0.206 353 Q C 1.776 177.782 176.000 0.009 0.000 0.987 353 Q CA 1.877 57.776 55.803 0.159 0.000 0.858 353 Q CB -0.255 28.583 28.738 0.167 0.000 0.905 353 Q HN 0.541 nan 8.270 nan 0.000 0.420 354 Q N -0.989 118.744 119.800 -0.112 0.000 2.515 354 Q HA -0.068 4.271 4.340 -0.001 0.000 0.212 354 Q C 1.074 176.940 176.000 -0.224 0.000 0.970 354 Q CA 0.596 56.330 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 -1.312 117.967 119.600 -0.536 0.000 2.382 355 M HA 0.197 4.676 4.480 -0.001 0.000 0.247 355 M C -0.440 175.569 176.300 -0.485 0.000 1.104 355 M CA -0.166 54.794 55.300 -0.567 0.000 1.030 355 M CB 0.177 32.283 32.600 -0.824 0.000 1.424 355 M HN 0.079 nan 8.290 nan 0.000 0.486 356 W N 1.954 122.963 121.300 -0.486 0.000 2.443 356 W HA 0.012 4.672 4.660 -0.001 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 0.076 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 4.678 125.523 120.570 0.460 0.000 2.436 357 I HA 0.009 4.179 4.170 -0.001 0.000 0.289 357 I C 1.036 177.401 176.117 0.413 0.000 1.083 357 I CA -0.285 61.239 61.300 0.372 0.000 1.372 357 I CB -0.740 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 0.309 4.659 4.350 -0.001 0.000 0.283 358 T C 1.195 175.805 174.700 -0.149 0.000 1.001 358 T CA -0.832 61.328 62.100 0.099 0.000 1.041 358 T CB 1.361 70.254 68.868 0.042 0.000 1.028 358 T HN 0.521 nan 8.240 nan 0.000 0.511 359 K N 0.564 120.821 120.400 -0.239 0.000 2.228 359 K HA -0.211 4.109 4.320 -0.001 0.000 0.205 359 K C 2.040 178.527 176.600 -0.187 0.000 1.045 359 K CA 1.295 57.357 56.287 -0.375 0.000 0.931 359 K CB -0.558 31.860 32.500 -0.138 0.000 0.727 359 K HN 0.573 nan 8.250 nan 0.000 0.458 360 Q N 1.154 120.893 119.800 -0.103 0.000 1.967 360 Q HA -0.179 4.161 4.340 -0.001 0.000 0.202 360 Q C 1.949 177.907 176.000 -0.070 0.000 0.985 360 Q CA 1.977 57.739 55.803 -0.068 0.000 0.839 360 Q CB -0.208 28.507 28.738 -0.038 0.000 0.906 360 Q HN 0.494 nan 8.270 nan 0.000 0.423 361 E N -0.372 119.801 120.200 -0.046 0.000 2.086 361 E HA -0.234 4.116 4.350 -0.001 0.000 0.200 361 E C 1.769 178.352 176.600 -0.027 0.000 1.012 361 E CA 1.857 58.247 56.400 -0.017 0.000 0.812 361 E CB -0.436 29.285 29.700 0.035 0.000 0.743 361 E HN 0.378 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 -0.001 0.000 0.285 362 Y C 1.775 177.564 175.900 -0.184 0.000 1.131 362 Y CA 1.860 59.794 58.100 -0.278 0.000 1.121 362 Y CB -0.336 37.721 38.460 -0.672 0.000 0.987 362 Y HN 0.010 nan 8.280 nan 0.000 0.495 363 D N 0.066 120.303 120.400 -0.271 0.000 2.271 363 D HA -0.183 4.457 4.640 -0.001 0.000 0.207 363 D C 1.737 177.899 176.300 -0.230 0.000 0.983 363 D CA 1.685 55.519 54.000 -0.276 0.000 0.878 363 D CB -0.084 40.637 40.800 -0.131 0.000 0.920 363 D HN 0.622 nan 8.370 nan 0.000 0.479 364 E N -0.518 119.577 120.200 -0.175 0.000 2.216 364 E HA 0.147 4.497 4.350 -0.001 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 0.136 nan 8.360 nan 0.000 0.477 365 A N 0.560 123.305 122.820 -0.126 0.000 2.382 365 A HA 0.488 4.807 4.320 -0.001 0.000 0.228 365 A C 0.951 178.483 177.584 -0.086 0.000 1.217 365 A CA 0.543 52.534 52.037 -0.076 0.000 0.923 365 A CB 0.296 19.288 19.000 -0.013 0.000 0.979 365 A HN 0.232 nan 8.150 nan 0.000 0.515 366 G N -0.358 108.311 108.800 -0.219 0.000 2.829 366 G HA2 -0.141 3.819 3.960 -0.001 0.000 0.628 366 G HA3 -0.141 3.819 3.960 -0.001 0.000 0.628 366 G C -1.605 173.334 174.900 0.064 0.000 1.412 366 G CA -0.268 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 2.014 179.471 177.300 0.261 0.000 1.144 367 P CA 1.573 64.923 63.100 0.416 0.000 0.783 367 P CB 0.047 31.930 31.700 0.304 0.000 0.771 368 S N -0.643 115.165 115.700 0.180 0.000 2.374 368 S HA -0.218 4.252 4.470 -0.001 0.000 0.227 368 S C 1.740 176.445 174.600 0.175 0.000 1.037 368 S CA 1.126 59.429 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 0.049 nan 8.310 nan 0.000 0.456 369 I N 0.939 121.603 120.570 0.156 0.000 2.113 369 I HA -0.156 4.013 4.170 -0.001 0.000 0.242 369 I C 2.177 178.372 176.117 0.130 0.000 1.057 369 I CA 1.611 62.991 61.300 0.133 0.000 1.314 369 I CB -0.595 37.495 38.000 0.150 0.000 1.022 369 I HN 0.230 nan 8.210 nan 0.000 0.408 370 V N -0.489 119.530 119.914 0.176 0.000 2.951 370 V HA -0.192 3.928 4.120 -0.001 0.000 0.255 370 V C 2.451 178.585 176.094 0.067 0.000 1.088 370 V CA 1.651 64.027 62.300 0.126 0.000 1.109 370 V CB -0.886 31.036 31.823 0.166 0.000 0.724 370 V HN 0.724 nan 8.190 nan 0.000 0.471 371 H N 1.496 120.600 119.070 0.055 0.000 2.457 371 H HA -0.015 4.541 4.556 -0.001 0.000 0.297 371 H C 1.398 176.738 175.328 0.020 0.000 1.092 371 H CA 1.543 57.612 56.048 0.035 0.000 1.309 371 H CB -0.166 29.626 29.762 0.049 0.000 1.382 371 H HN 0.584 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 4.339 4.340 -0.001 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