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 2w4u_1_M 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 1.387 121.566 120.200 -0.035 0.000 2.196 2 E HA -0.235 4.114 4.350 -0.001 0.000 0.222 2 E C 1.031 177.578 176.600 -0.089 0.000 1.072 2 E CA 2.709 59.071 56.400 -0.063 0.000 0.902 2 E CB -0.204 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 -2.151 118.213 120.400 -0.062 0.000 2.520 3 D HA 0.013 4.653 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 0.138 54.100 54.000 -0.064 0.000 0.821 3 D CB -0.485 40.229 40.800 -0.144 0.000 1.072 3 D HN 0.201 nan 8.370 nan 0.000 0.518 4 E N 1.358 121.580 120.200 0.037 0.000 2.085 4 E HA -0.227 4.122 4.350 -0.001 0.000 0.194 4 E C 1.351 177.999 176.600 0.079 0.000 0.994 4 E CA 2.190 58.630 56.400 0.067 0.000 0.801 4 E CB 0.037 29.765 29.700 0.047 0.000 0.743 4 E HN 0.404 nan 8.360 nan 0.000 0.453 5 T N -1.976 112.611 114.554 0.056 0.000 2.851 5 T HA -0.034 4.316 4.350 -0.001 0.000 0.262 5 T C 1.970 176.765 174.700 0.159 0.000 1.043 5 T CA 1.441 63.579 62.100 0.063 0.000 1.140 5 T CB -0.622 68.247 68.868 0.003 0.000 0.872 5 T HN 0.018 nan 8.240 nan 0.000 0.446 6 T N 2.218 116.856 114.554 0.140 0.000 3.035 6 T HA 0.386 4.736 4.350 -0.001 0.000 0.268 6 T C 1.034 175.916 174.700 0.304 0.000 1.109 6 T CA 0.504 62.732 62.100 0.214 0.000 1.119 6 T CB -0.459 68.358 68.868 -0.086 0.000 0.900 6 T HN 0.682 nan 8.240 nan 0.000 0.503 7 A N 1.753 124.694 122.820 0.202 0.000 2.409 7 A HA 0.577 4.897 4.320 -0.001 0.000 0.262 7 A C 0.060 177.757 177.584 0.188 0.000 1.113 7 A CA -0.391 51.747 52.037 0.168 0.000 0.790 7 A CB 0.031 19.187 19.000 0.259 0.000 1.046 7 A HN 0.449 nan 8.150 nan 0.000 0.496 8 L N 2.378 123.660 121.223 0.099 0.000 2.344 8 L HA 0.634 4.973 4.340 -0.001 0.000 0.272 8 L C -0.657 176.218 176.870 0.009 0.000 1.035 8 L CA -0.898 53.928 54.840 -0.023 0.000 0.807 8 L CB 1.702 43.705 42.059 -0.093 0.000 1.237 8 L HN 0.388 nan 8.230 nan 0.000 0.442 9 V N 1.278 121.183 119.914 -0.014 0.000 2.482 9 V HA 0.240 4.359 4.120 -0.001 0.000 0.295 9 V C -0.811 175.361 176.094 0.130 0.000 1.026 9 V CA -0.548 61.706 62.300 -0.076 0.000 0.856 9 V CB 1.910 33.409 31.823 -0.540 0.000 1.001 9 V HN 0.895 nan 8.190 nan 0.000 0.424 10 C N 4.423 123.776 119.300 0.088 0.000 2.316 10 C HA 0.653 5.112 4.460 -0.001 0.000 0.324 10 C C -0.524 174.554 174.990 0.148 0.000 1.226 10 C CA -0.459 58.644 59.018 0.142 0.000 1.450 10 C CB 0.265 28.040 27.740 0.059 0.000 2.123 10 C HN 0.951 nan 8.230 nan 0.000 0.454 11 D N 4.808 125.339 120.400 0.217 0.000 2.412 11 D HA 0.269 4.909 4.640 -0.001 0.000 0.224 11 D C -0.293 176.057 176.300 0.084 0.000 1.093 11 D CA 0.097 54.196 54.000 0.165 0.000 0.850 11 D CB 0.541 41.494 40.800 0.254 0.000 1.046 11 D HN 0.627 nan 8.370 nan 0.000 0.507 12 N N 2.896 121.643 118.700 0.077 0.000 2.408 12 N HA 0.431 5.170 4.740 -0.001 0.000 0.257 12 N C 0.177 175.683 175.510 -0.007 0.000 1.064 12 N CA -0.231 52.830 53.050 0.017 0.000 0.952 12 N CB 1.799 40.323 38.487 0.062 0.000 1.093 12 N HN 0.458 nan 8.380 nan 0.000 0.490 13 G N 0.047 108.818 108.800 -0.049 0.000 2.644 13 G HA2 0.265 4.225 3.960 -0.001 0.000 0.307 13 G HA3 0.265 4.225 3.960 -0.001 0.000 0.307 13 G C 0.482 175.360 174.900 -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 -0.823 114.871 115.700 -0.010 0.000 2.406 14 S HA 0.009 4.478 4.470 -0.001 0.000 0.228 14 S C 2.060 176.696 174.600 0.060 0.000 1.020 14 S CA 1.428 59.626 58.200 -0.003 0.000 0.965 14 S CB 0.057 63.239 63.200 -0.031 0.000 0.798 14 S HN 0.805 nan 8.310 nan 0.000 0.488 15 G N 0.072 108.898 108.800 0.044 0.000 2.828 15 G HA2 0.363 4.323 3.960 -0.001 0.000 0.201 15 G HA3 0.363 4.323 3.960 -0.001 0.000 0.201 15 G C 0.022 174.929 174.900 0.012 0.000 1.102 15 G CA 0.017 45.170 45.100 0.090 0.000 0.815 15 G HN 0.194 nan 8.290 nan 0.000 0.590 16 L N 1.209 122.408 121.223 -0.040 0.000 2.354 16 L HA 0.639 4.979 4.340 -0.001 0.000 0.269 16 L C -0.354 176.391 176.870 -0.207 0.000 1.005 16 L CA -1.168 53.604 54.840 -0.113 0.000 0.819 16 L CB 1.814 43.843 42.059 -0.051 0.000 1.311 16 L HN -0.124 nan 8.230 nan 0.000 0.423 17 V N 2.166 121.818 119.914 -0.436 0.000 2.539 17 V HA 0.502 4.622 4.120 -0.001 0.000 0.292 17 V C -0.178 175.710 176.094 -0.344 0.000 1.045 17 V CA -0.820 61.192 62.300 -0.481 0.000 0.945 17 V CB 1.797 33.045 31.823 -0.958 0.000 0.993 17 V HN 0.598 nan 8.190 nan 0.000 0.464 18 K N 2.949 123.249 120.400 -0.168 0.000 2.323 18 K HA 0.879 5.198 4.320 -0.001 0.000 0.259 18 K C -0.480 176.037 176.600 -0.139 0.000 0.947 18 K CA -0.056 56.096 56.287 -0.224 0.000 0.819 18 K CB 1.973 34.368 32.500 -0.175 0.000 1.109 18 K HN 0.954 nan 8.250 nan 0.000 0.429 19 A N 1.097 123.769 122.820 -0.247 0.000 2.593 19 A HA 0.960 5.280 4.320 -0.001 0.000 0.290 19 A C -0.579 176.944 177.584 -0.101 0.000 1.126 19 A CA -0.204 51.846 52.037 0.021 0.000 0.695 19 A CB 1.685 20.698 19.000 0.021 0.000 1.290 19 A HN 0.784 nan 8.150 nan 0.000 0.414 20 G N -1.322 107.493 108.800 0.025 0.000 2.352 20 G HA2 0.504 4.463 3.960 -0.001 0.000 0.283 20 G HA3 0.504 4.463 3.960 -0.001 0.000 0.283 20 G C -1.665 173.145 174.900 -0.150 0.000 1.308 20 G CA -0.750 44.316 45.100 -0.056 0.000 0.892 20 G HN 0.898 nan 8.290 nan 0.000 0.504 21 F N 1.368 121.519 119.950 0.333 0.000 2.443 21 F HA 0.700 5.226 4.527 -0.001 0.000 0.335 21 F C 1.014 176.930 175.800 0.193 0.000 1.104 21 F CA -0.044 58.080 58.000 0.208 0.000 1.013 21 F CB 2.063 41.142 39.000 0.131 0.000 1.136 21 F HN 0.738 nan 8.300 nan 0.000 0.470 22 A N 1.976 124.920 122.820 0.207 0.000 2.520 22 A HA 0.463 4.783 4.320 -0.001 0.000 0.245 22 A C 1.119 178.787 177.584 0.139 0.000 1.072 22 A CA 0.932 53.002 52.037 0.055 0.000 0.761 22 A CB -0.674 18.355 19.000 0.049 0.000 1.004 22 A HN 1.433 nan 8.150 nan 0.000 0.499 23 G N 2.206 111.062 108.800 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 0.042 175.035 174.900 0.154 0.000 1.206 23 G CA 0.117 45.285 45.100 0.113 0.000 0.827 23 G HN 0.763 nan 8.290 nan 0.000 0.511 24 D N 1.416 121.969 120.400 0.254 0.000 2.364 24 D HA 0.249 4.889 4.640 -0.001 0.000 0.236 24 D C 0.596 177.077 176.300 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 0.292 nan 8.370 nan 0.000 0.449 25 D N -0.792 119.736 120.400 0.214 0.000 2.333 25 D HA 0.175 4.815 4.640 -0.001 0.000 0.208 25 D C 0.180 176.619 176.300 0.232 0.000 0.984 25 D CA 0.491 54.608 54.000 0.196 0.000 0.873 25 D CB 0.683 41.551 40.800 0.114 0.000 0.935 25 D HN 0.355 nan 8.370 nan 0.000 0.521 26 A N 1.031 123.924 122.820 0.122 0.000 2.606 26 A HA 0.504 4.823 4.320 -0.001 0.000 0.293 26 A C -2.713 174.418 177.584 -0.754 0.000 1.082 26 A CA -1.179 50.747 52.037 -0.186 0.000 0.685 26 A CB 1.559 20.483 19.000 -0.126 0.000 1.284 26 A HN -0.245 nan 8.150 nan 0.000 0.408 27 P HA 0.108 nan 4.420 nan 0.000 0.264 27 P C 0.173 177.047 177.300 -0.709 0.000 1.193 27 P CA 0.106 62.272 63.100 -1.557 0.000 0.763 27 P CB 0.891 31.634 31.700 -1.596 0.000 0.810 28 R N 3.302 123.534 120.500 -0.447 0.000 2.148 28 R HA 0.111 4.451 4.340 -0.001 0.000 0.223 28 R C 0.395 176.606 176.300 -0.149 0.000 1.088 28 R CA 1.092 57.090 56.100 -0.171 0.000 0.985 28 R CB -0.304 30.002 30.300 0.009 0.000 0.880 28 R HN 0.619 nan 8.270 nan 0.000 0.451 29 A N -0.446 122.262 122.820 -0.187 0.000 2.381 29 A HA 0.635 4.955 4.320 -0.001 0.000 0.299 29 A C -1.543 176.040 177.584 -0.000 0.000 1.049 29 A CA -0.686 51.338 52.037 -0.021 0.000 0.715 29 A CB 1.913 20.965 19.000 0.087 0.000 1.222 29 A HN -0.032 nan 8.150 nan 0.000 0.428 30 V N 2.728 122.708 119.914 0.110 0.000 2.623 30 V HA 0.817 4.937 4.120 -0.001 0.000 0.304 30 V C -0.966 175.297 176.094 0.281 0.000 1.054 30 V CA -0.483 61.854 62.300 0.061 0.000 0.882 30 V CB 0.864 32.672 31.823 -0.024 0.000 1.002 30 V HN 1.173 nan 8.190 nan 0.000 0.424 31 F N 3.584 123.516 119.950 -0.029 0.000 2.725 31 F HA 0.826 5.352 4.527 -0.001 0.000 0.309 31 F C -3.138 172.644 175.800 -0.031 0.000 1.132 31 F CA -2.419 55.571 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 -0.261 176.995 177.300 -0.074 0.000 1.209 32 P CA 0.013 63.108 63.100 -0.009 0.000 0.776 32 P CB 1.413 33.102 31.700 -0.018 0.000 0.876 33 S N 2.344 117.936 115.700 -0.180 0.000 3.548 33 S HA 0.263 4.732 4.470 -0.001 0.000 0.195 33 S C 0.328 174.720 174.600 -0.347 0.000 1.432 33 S CA -0.582 57.482 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 0.366 120.739 120.570 -0.328 0.000 2.957 34 I HA 0.671 4.840 4.170 -0.001 0.000 0.310 34 I C -0.479 175.505 176.117 -0.221 0.000 1.063 34 I CA -1.278 59.778 61.300 -0.406 0.000 1.033 34 I CB 1.441 39.177 38.000 -0.440 0.000 1.230 34 I HN -0.171 nan 8.210 nan 0.000 0.447 35 V N 1.560 121.363 119.914 -0.184 0.000 2.532 35 V HA 0.626 4.745 4.120 -0.001 0.000 0.294 35 V C 0.208 176.259 176.094 -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 0.063 0.000 1.127 36 G CA -0.678 44.431 45.100 0.014 0.000 0.885 36 G HN 0.498 nan 8.290 nan 0.000 0.477 37 R N 2.273 122.795 120.500 0.037 0.000 2.435 37 R HA 0.438 4.777 4.340 -0.001 0.000 0.308 37 R C -2.455 173.867 176.300 0.037 0.000 0.975 37 R CA -2.336 53.785 56.100 0.035 0.000 0.867 37 R CB 1.895 32.196 30.300 0.001 0.000 1.171 37 R HN 0.343 nan 8.270 nan 0.000 0.470 38 P HA -0.016 nan 4.420 nan 0.000 0.262 38 P C -0.238 177.048 177.300 -0.022 0.000 1.199 38 P CA 0.120 63.251 63.100 0.051 0.000 0.763 38 P CB 0.776 32.539 31.700 0.105 0.000 0.790 39 R N 2.023 122.480 120.500 -0.073 0.000 2.241 39 R HA -0.068 4.271 4.340 -0.001 0.000 0.224 39 R C 0.239 176.230 176.300 -0.516 0.000 1.101 39 R CA 1.050 56.991 56.100 -0.266 0.000 0.995 39 R CB -0.367 29.741 30.300 -0.320 0.000 0.870 39 R HN 0.712 nan 8.270 nan 0.000 0.463 40 H N -1.140 117.940 119.070 0.017 0.000 2.928 40 H HA 0.237 4.793 4.556 -0.000 0.000 0.371 40 H C -0.648 174.692 175.328 0.019 0.000 1.186 40 H CA -0.889 55.168 56.048 0.015 0.000 1.134 40 H CB 1.190 30.959 29.762 0.011 0.000 1.824 40 H HN -0.242 nan 8.280 nan 0.000 0.554 41 Q N 1.112 120.998 119.800 0.143 0.000 2.261 41 Q HA 0.587 4.926 4.340 -0.001 0.000 0.252 41 Q C 0.277 176.323 176.000 0.078 0.000 0.915 41 Q CA -0.093 55.762 55.803 0.086 0.000 0.915 41 Q CB 1.699 30.472 28.738 0.057 0.000 1.204 41 Q HN 0.975 nan 8.270 nan 0.000 0.421 42 G N -0.269 108.569 108.800 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 45.007 45.100 0.051 0.000 0.853 42 G HN 0.653 nan 8.290 nan 0.000 0.535 43 V N -2.790 117.152 119.914 0.047 0.000 3.130 43 V HA 0.901 5.021 4.120 -0.001 0.000 0.310 43 V C 0.016 176.139 176.094 0.049 0.000 1.158 43 V CA -1.355 60.977 62.300 0.053 0.000 1.029 43 V CB 2.006 33.852 31.823 0.038 0.000 1.057 43 V HN 0.911 nan 8.190 nan 0.000 0.436 44 M N 1.474 121.111 119.600 0.061 0.000 2.291 44 M HA 0.459 4.938 4.480 -0.001 0.000 0.324 44 M C -0.038 176.283 176.300 0.035 0.000 1.148 44 M CA -0.655 54.673 55.300 0.047 0.000 1.104 44 M CB 1.333 33.969 32.600 0.060 0.000 1.483 44 M HN 0.581 nan 8.290 nan 0.000 0.467 45 V N 2.515 122.444 119.914 0.025 0.000 2.434 45 V HA 0.256 4.376 4.120 -0.001 0.000 0.281 45 V C 1.295 177.402 176.094 0.021 0.000 1.005 45 V CA 1.688 64.000 62.300 0.020 0.000 1.089 45 V CB -0.353 31.479 31.823 0.014 0.000 0.978 45 V HN 1.179 nan 8.190 nan 0.000 0.474 46 G N 4.470 113.282 108.800 0.020 0.000 2.234 46 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.235 46 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.235 46 G C -0.119 174.793 174.900 0.020 0.000 0.997 46 G CA 0.206 45.317 45.100 0.018 0.000 0.623 46 G HN 0.531 nan 8.290 nan 0.000 0.514 47 M N 1.001 120.618 119.600 0.027 0.000 2.494 47 M HA 0.682 5.161 4.480 -0.001 0.000 0.300 47 M C 1.100 177.413 176.300 0.021 0.000 1.189 47 M CA 0.495 55.812 55.300 0.028 0.000 0.982 47 M CB 1.424 34.051 32.600 0.045 0.000 1.534 47 M HN 0.382 nan 8.290 nan 0.000 0.488 48 G N -0.095 108.711 108.800 0.011 0.000 2.522 48 G HA2 0.319 4.279 3.960 -0.001 0.000 0.304 48 G HA3 0.319 4.279 3.960 -0.001 0.000 0.304 48 G C -0.813 174.090 174.900 0.004 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 0.208 120.008 119.800 0.001 0.000 2.286 49 Q HA 0.072 4.412 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 0.811 56.613 55.803 -0.001 0.000 0.923 49 Q CB 0.870 29.609 28.738 0.000 0.000 1.183 49 Q HN 0.269 nan 8.270 nan 0.000 0.383 50 K N 2.702 123.069 120.400 -0.054 0.000 2.345 50 K HA 0.090 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 -0.167 0.000 0.801 50 K CB 1.310 33.586 32.500 -0.373 0.000 1.137 50 K HN 0.614 nan 8.250 nan 0.000 0.424 51 D N 0.408 120.725 120.400 -0.139 0.000 2.289 51 D HA -0.045 4.595 4.640 -0.001 0.000 0.207 51 D C 0.274 176.522 176.300 -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 -0.075 0.000 0.943 51 D HN 0.185 nan 8.370 nan 0.000 0.514 52 S N -1.772 113.817 115.700 -0.184 0.000 2.565 52 S HA 0.534 5.004 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 1.076 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 0.487 120.744 120.300 -0.071 0.000 2.524 53 Y HA 0.724 5.274 4.550 -0.001 0.000 0.347 53 Y C -0.550 175.264 175.900 -0.143 0.000 1.005 53 Y CA -0.553 57.492 58.100 -0.092 0.000 1.025 53 Y CB 2.163 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 1.871 121.751 119.914 -0.058 0.000 2.841 54 V HA 0.796 4.915 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 -0.254 61.913 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 3.941 112.675 108.800 -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 0.951 46.078 45.100 0.045 0.000 0.969 55 G HN 0.754 nan 8.290 nan 0.000 0.554 56 D N 0.580 120.979 120.400 -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 1.314 55.310 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 4.210 4.350 -0.001 0.000 0.195 57 E C 1.981 178.492 176.600 -0.148 0.000 0.990 57 E CA 0.648 57.024 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 0.600 123.369 122.820 -0.085 0.000 1.970 58 A HA -0.170 4.150 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 1.048 53.018 52.037 -0.112 0.000 0.645 58 A CB -0.160 18.799 19.000 -0.067 0.000 0.816 58 A HN 0.071 nan 8.150 nan 0.000 0.447 59 Q N 0.788 120.535 119.800 -0.089 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 2.432 58.195 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 -0.345 115.308 115.700 -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 1.157 59.311 58.200 -0.076 0.000 0.983 60 S CB -0.204 62.955 63.200 -0.068 0.000 0.803 60 S HN 0.319 nan 8.310 nan 0.000 0.480 61 K N 1.251 121.548 120.400 -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 -0.246 55.919 56.287 -0.204 0.000 1.167 61 K CB 0.226 32.487 32.500 -0.398 0.000 0.892 61 K HN 0.539 nan 8.250 nan 0.000 0.480 62 R N -0.334 120.107 120.500 -0.099 0.000 2.152 62 R HA -0.069 4.271 4.340 -0.001 0.000 0.232 62 R C 1.801 178.078 176.300 -0.038 0.000 1.117 62 R CA 1.490 57.550 56.100 -0.067 0.000 0.981 62 R CB -0.610 29.666 30.300 -0.041 0.000 0.870 62 R HN 0.131 nan 8.270 nan 0.000 0.451 63 G N 2.458 111.239 108.800 -0.032 0.000 2.448 63 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.219 63 G HA3 -0.176 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 46.024 45.100 -0.007 0.000 0.766 63 G HN 0.563 nan 8.290 nan 0.000 0.552 64 I N -2.179 118.390 120.570 -0.001 0.000 3.976 64 I HA 0.490 4.660 4.170 -0.001 0.000 0.337 64 I C -0.149 175.986 176.117 0.029 0.000 1.359 64 I CA -0.388 60.942 61.300 0.050 0.000 1.098 64 I CB 0.179 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 0.585 121.803 121.223 -0.008 0.000 2.309 65 L HA 0.643 4.983 4.340 -0.001 0.000 0.261 65 L C -0.282 176.580 176.870 -0.015 0.000 1.021 65 L CA -0.849 53.985 54.840 -0.010 0.000 0.823 65 L CB 2.030 44.077 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 -0.228 174.463 174.700 -0.014 0.000 0.985 66 T CA -0.633 61.459 62.100 -0.013 0.000 0.955 66 T CB 0.688 69.546 68.868 -0.018 0.000 0.930 66 T HN 0.284 nan 8.240 nan 0.000 0.451 67 L N 3.239 124.455 121.223 -0.012 0.000 2.349 67 L HA 0.480 4.820 4.340 -0.001 0.000 0.275 67 L C 0.437 177.299 176.870 -0.013 0.000 1.115 67 L CA -0.325 54.494 54.840 -0.035 0.000 0.820 67 L CB 0.846 42.886 42.059 -0.032 0.000 1.135 67 L HN 0.654 nan 8.230 nan 0.000 0.445 68 K N 2.977 123.337 120.400 -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 -0.089 0.000 0.934 68 K CA -0.651 55.628 56.287 -0.013 0.000 0.797 68 K CB 2.252 34.739 32.500 -0.021 0.000 1.270 68 K HN 0.218 nan 8.250 nan 0.000 0.431 69 Y N 2.231 122.476 120.300 -0.091 0.000 2.518 69 Y HA 0.173 4.723 4.550 -0.001 0.000 0.344 69 Y C -1.666 174.146 175.900 -0.147 0.000 0.982 69 Y CA -1.914 56.116 58.100 -0.117 0.000 1.234 69 Y CB 0.924 39.313 38.460 -0.118 0.000 1.114 69 Y HN 0.540 nan 8.280 nan 0.000 0.515 70 P HA -0.108 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 1.433 64.427 63.100 -0.176 0.000 0.795 70 P CB 0.413 31.956 31.700 -0.261 0.000 0.775 71 I N 0.199 120.687 120.570 -0.135 0.000 2.405 71 I HA 0.165 4.335 4.170 -0.001 0.000 0.280 71 I C 0.253 176.305 176.117 -0.109 0.000 1.027 71 I CA -0.569 60.648 61.300 -0.138 0.000 1.161 71 I CB 1.252 39.175 38.000 -0.129 0.000 1.300 71 I HN -0.214 nan 8.210 nan 0.000 0.463 72 E N 6.025 126.150 120.200 -0.124 0.000 2.081 72 E HA 0.184 4.534 4.350 -0.001 0.000 0.281 72 E C -0.400 176.133 176.600 -0.112 0.000 0.986 72 E CA -0.399 55.889 56.400 -0.187 0.000 0.796 72 E CB 0.530 30.144 29.700 -0.144 0.000 1.085 72 E HN 0.467 nan 8.360 nan 0.000 0.398 73 H N 2.231 121.271 119.070 -0.050 0.000 2.839 73 H HA -0.219 4.337 4.556 -0.001 0.000 0.298 73 H C 1.080 176.409 175.328 0.003 0.000 1.224 73 H CA 1.099 57.126 56.048 -0.036 0.000 1.144 73 H CB -1.421 28.316 29.762 -0.042 0.000 1.372 73 H HN 0.999 nan 8.280 nan 0.000 0.408 74 G N -1.159 107.684 108.800 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 0.275 175.200 174.900 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 1.626 122.215 120.570 0.032 0.000 2.385 75 I HA 0.441 4.610 4.170 -0.001 0.000 0.294 75 I C 0.978 177.036 176.117 -0.097 0.000 0.988 75 I CA -1.597 59.706 61.300 0.005 0.000 1.265 75 I CB 1.260 39.287 38.000 0.046 0.000 1.388 75 I HN 0.047 nan 8.210 nan 0.000 0.480 76 I N 5.631 126.078 120.570 -0.204 0.000 2.436 76 I HA 0.025 4.195 4.170 -0.001 0.000 0.289 76 I C 1.313 177.139 176.117 -0.484 0.000 1.083 76 I CA 0.405 61.410 61.300 -0.491 0.000 1.372 76 I CB 0.531 37.948 38.000 -0.972 0.000 1.408 76 I HN 0.621 nan 8.210 nan 0.000 0.516 77 T N 3.559 117.893 114.554 -0.366 0.000 3.039 77 T HA 0.039 4.389 4.350 -0.001 0.000 0.250 77 T C 0.602 175.148 174.700 -0.256 0.000 1.052 77 T CA 0.507 62.474 62.100 -0.223 0.000 1.125 77 T CB -0.066 68.727 68.868 -0.125 0.000 0.908 77 T HN 0.452 nan 8.240 nan 0.000 0.473 78 N N -0.159 118.338 118.700 -0.338 0.000 2.483 78 N HA 0.229 4.968 4.740 -0.001 0.000 0.267 78 N C -0.597 174.733 175.510 -0.300 0.000 0.998 78 N CA -0.697 52.221 53.050 -0.220 0.000 0.918 78 N CB 0.739 39.159 38.487 -0.112 0.000 1.215 78 N HN 0.124 nan 8.380 nan 0.000 0.500 79 W N 1.350 122.644 121.300 -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 0.104 57.451 57.345 0.004 0.000 1.306 79 W CB 0.234 29.726 29.460 0.054 0.000 1.110 79 W HN 0.621 nan 8.180 nan 0.000 0.606 80 D N 0.621 121.115 120.400 0.157 0.000 2.091 80 D HA -0.180 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 1.530 55.591 54.000 0.102 0.000 0.831 80 D CB -0.207 40.637 40.800 0.073 0.000 0.987 80 D HN -0.007 nan 8.370 nan 0.000 0.460 81 D N -0.012 120.374 120.400 -0.023 0.000 2.264 81 D HA -0.105 4.535 4.640 -0.001 0.000 0.208 81 D C 1.895 178.103 176.300 -0.153 0.000 0.966 81 D CA 0.483 54.437 54.000 -0.077 0.000 0.864 81 D CB -0.178 40.562 40.800 -0.100 0.000 0.933 81 D HN 0.273 nan 8.370 nan 0.000 0.499 82 M N 0.471 119.931 119.600 -0.234 0.000 2.160 82 M HA -0.047 4.432 4.480 -0.001 0.000 0.264 82 M C 1.878 177.929 176.300 -0.415 0.000 1.073 82 M CA 1.323 56.322 55.300 -0.502 0.000 1.142 82 M CB -0.148 32.028 32.600 -0.708 0.000 1.358 82 M HN -0.101 nan 8.290 nan 0.000 0.422 83 E N -0.233 119.969 120.200 0.004 0.000 2.160 83 E HA -0.258 4.091 4.350 -0.001 0.000 0.195 83 E C 1.852 178.692 176.600 0.399 0.000 0.991 83 E CA 1.352 58.010 56.400 0.430 0.000 0.810 83 E CB -0.013 29.922 29.700 0.393 0.000 0.742 83 E HN 0.505 nan 8.360 nan 0.000 0.466 84 K N 0.199 120.698 120.400 0.166 0.000 2.002 84 K HA -0.120 4.199 4.320 -0.001 0.000 0.209 84 K C 2.209 178.904 176.600 0.158 0.000 1.048 84 K CA 1.610 57.983 56.287 0.142 0.000 0.930 84 K CB -0.126 32.389 32.500 0.024 0.000 0.714 84 K HN 0.236 nan 8.250 nan 0.000 0.438 85 I N -0.307 120.261 120.570 -0.004 0.000 2.286 85 I HA -0.286 3.884 4.170 -0.001 0.000 0.248 85 I C 2.082 178.251 176.117 0.086 0.000 1.115 85 I CA 0.951 62.256 61.300 0.010 0.000 1.392 85 I CB -0.320 37.564 38.000 -0.193 0.000 1.065 85 I HN 0.345 nan 8.210 nan 0.000 0.418 86 W N 0.843 122.153 121.300 0.017 0.000 2.355 86 W HA -0.204 4.456 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 1.622 58.760 57.345 -0.346 0.000 1.284 86 W CB -1.380 27.867 29.460 -0.355 0.000 1.145 86 W HN 0.320 nan 8.180 nan 0.000 0.502 87 H N -1.401 117.872 119.070 0.338 0.000 2.319 87 H HA -0.265 4.290 4.556 -0.001 0.000 0.297 87 H C 2.304 177.855 175.328 0.371 0.000 1.097 87 H CA 2.699 59.062 56.048 0.526 0.000 1.285 87 H CB -0.445 29.672 29.762 0.592 0.000 1.368 87 H HN 0.060 nan 8.280 nan 0.000 0.495 88 H N -0.635 118.660 119.070 0.375 0.000 2.352 88 H HA -0.119 4.436 4.556 -0.001 0.000 0.299 88 H C 2.050 177.422 175.328 0.073 0.000 1.097 88 H CA 2.348 58.524 56.048 0.213 0.000 1.311 88 H CB -0.296 29.543 29.762 0.128 0.000 1.377 88 H HN 0.416 nan 8.280 nan 0.000 0.504 89 T N 0.084 114.654 114.554 0.027 0.000 2.708 89 T HA -0.124 4.225 4.350 -0.001 0.000 0.266 89 T C 1.659 176.249 174.700 -0.183 0.000 1.037 89 T CA 1.485 63.549 62.100 -0.061 0.000 1.146 89 T CB -0.466 68.349 68.868 -0.088 0.000 0.865 89 T HN 0.172 nan 8.240 nan 0.000 0.435 90 F N 0.469 120.306 119.950 -0.189 0.000 2.060 90 F HA 0.086 4.613 4.527 -0.001 0.000 0.295 90 F C 2.247 177.840 175.800 -0.345 0.000 1.120 90 F CA 0.396 58.159 58.000 -0.395 0.000 1.205 90 F CB -1.270 37.298 39.000 -0.720 0.000 0.986 90 F HN 0.134 nan 8.300 nan 0.000 0.470 91 Y N -0.099 120.228 120.300 0.045 0.000 2.337 91 Y HA -0.049 4.500 4.550 -0.001 0.000 0.293 91 Y C 1.830 177.696 175.900 -0.056 0.000 1.123 91 Y CA 1.261 59.352 58.100 -0.015 0.000 1.201 91 Y CB -0.871 37.557 38.460 -0.054 0.000 1.011 91 Y HN 0.144 nan 8.280 nan 0.000 0.545 92 N N -1.267 117.424 118.700 -0.015 0.000 2.571 92 N HA -0.050 4.689 4.740 -0.001 0.000 0.195 92 N C 1.516 176.893 175.510 -0.222 0.000 1.040 92 N CA 0.409 53.368 53.050 -0.152 0.000 0.890 92 N CB 0.078 38.367 38.487 -0.330 0.000 1.233 92 N HN 0.012 nan 8.380 nan 0.000 0.435 93 E N 1.256 121.241 120.200 -0.358 0.000 2.015 93 E HA -0.013 4.337 4.350 -0.001 0.000 0.191 93 E C 1.800 178.341 176.600 -0.099 0.000 0.991 93 E CA 0.930 57.173 56.400 -0.262 0.000 0.802 93 E CB -0.082 29.433 29.700 -0.309 0.000 0.759 93 E HN 0.366 nan 8.360 nan 0.000 0.447 94 L N -0.280 120.905 121.223 -0.063 0.000 2.529 94 L HA 0.190 4.530 4.340 -0.001 0.000 0.223 94 L C 0.557 177.471 176.870 0.074 0.000 1.113 94 L CA -0.002 54.847 54.840 0.014 0.000 0.861 94 L CB -0.012 41.988 42.059 -0.098 0.000 1.012 94 L HN 0.059 nan 8.230 nan 0.000 0.461 95 R N -0.070 120.448 120.500 0.030 0.000 3.758 95 R HA -0.152 4.188 4.340 -0.001 0.000 0.299 95 R C -0.031 176.309 176.300 0.068 0.000 1.182 95 R CA 0.680 56.816 56.100 0.061 0.000 0.809 95 R CB -2.298 28.037 30.300 0.058 0.000 1.249 95 R HN 0.358 nan 8.270 nan 0.000 0.497 96 V N -2.987 116.934 119.914 0.011 0.000 2.973 96 V HA 0.843 4.962 4.120 -0.001 0.000 0.314 96 V C 0.654 176.693 176.094 -0.091 0.000 1.066 96 V CA -0.509 61.772 62.300 -0.032 0.000 1.021 96 V CB 1.887 33.581 31.823 -0.216 0.000 1.076 96 V HN 0.179 nan 8.190 nan 0.000 0.462 97 A N 3.305 126.121 122.820 -0.007 0.000 2.289 97 A HA 0.690 5.009 4.320 -0.001 0.000 0.298 97 A C -1.082 176.412 177.584 -0.149 0.000 1.208 97 A CA -1.576 50.437 52.037 -0.040 0.000 0.845 97 A CB 0.603 19.649 19.000 0.077 0.000 1.125 97 A HN 0.817 nan 8.150 nan 0.000 0.517 98 P HA -0.161 nan 4.420 nan 0.000 0.221 98 P C 0.694 177.840 177.300 -0.255 0.000 1.150 98 P CA 1.043 63.787 63.100 -0.593 0.000 0.800 98 P CB 0.201 31.165 31.700 -1.227 0.000 0.787 99 E N 1.068 121.198 120.200 -0.117 0.000 2.515 99 E HA -0.142 4.207 4.350 -0.001 0.000 0.201 99 E C 1.073 177.639 176.600 -0.057 0.000 1.071 99 E CA 0.718 57.087 56.400 -0.051 0.000 0.880 99 E CB -0.572 29.132 29.700 0.005 0.000 0.828 99 E HN 0.508 nan 8.360 nan 0.000 0.540 100 E N 0.719 120.874 120.200 -0.075 0.000 2.812 100 E HA 0.063 4.412 4.350 -0.001 0.000 0.211 100 E C -0.534 175.854 176.600 -0.353 0.000 0.986 100 E CA -0.389 55.906 56.400 -0.175 0.000 1.119 100 E CB -0.121 29.469 29.700 -0.183 0.000 1.046 100 E HN 0.200 nan 8.360 nan 0.000 0.474 101 H N 1.498 120.465 119.070 -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 -0.248 0.000 1.040 101 H CA -1.718 54.223 56.048 -0.177 0.000 1.216 101 H CB 2.313 31.982 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 -0.483 176.668 177.300 -0.249 0.000 1.216 102 P CA -0.101 62.705 63.100 -0.490 0.000 0.776 102 P CB 0.742 31.779 31.700 -1.105 0.000 0.881 103 T N 3.555 118.050 114.554 -0.099 0.000 2.833 103 T HA 0.414 4.764 4.350 -0.001 0.000 0.297 103 T C -0.387 174.490 174.700 0.295 0.000 1.015 103 T CA -0.436 61.699 62.100 0.058 0.000 0.963 103 T CB 0.221 69.043 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 4.967 4.340 -0.001 0.000 0.289 104 L C -1.040 175.888 176.870 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 0.092 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 0.120 177.014 176.870 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 0.628 nan 8.230 nan 0.000 0.451 106 T N -2.146 112.443 114.554 0.059 0.000 2.908 106 T HA 0.646 4.995 4.350 -0.001 0.000 0.290 106 T C -0.723 174.013 174.700 0.060 0.000 1.034 106 T CA -0.813 61.312 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 1.091 121.310 120.200 0.033 0.000 2.393 107 E HA 0.734 5.083 4.350 -0.001 0.000 0.265 107 E C -0.603 176.002 176.600 0.007 0.000 0.941 107 E CA -1.641 54.786 56.400 0.044 0.000 0.801 107 E CB 1.674 31.407 29.700 0.055 0.000 1.313 107 E HN 0.848 nan 8.360 nan 0.000 0.435 108 A N 0.996 123.821 122.820 0.009 0.000 2.287 108 A HA 0.381 4.701 4.320 -0.001 0.000 0.273 108 A C -1.755 175.767 177.584 -0.103 0.000 1.091 108 A CA -1.355 50.656 52.037 -0.043 0.000 0.817 108 A CB -0.150 18.861 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 0.221 177.449 177.300 -0.119 0.000 1.165 109 P CA 1.616 64.553 63.100 -0.273 0.000 0.922 109 P CB 0.031 31.354 31.700 -0.629 0.000 0.794 110 L N -2.404 118.793 121.223 -0.042 0.000 3.100 110 L HA 0.274 4.614 4.340 -0.001 0.000 0.259 110 L C 0.254 177.149 176.870 0.042 0.000 1.316 110 L CA -0.697 54.147 54.840 0.007 0.000 0.992 110 L CB -0.403 41.672 42.059 0.027 0.000 1.390 110 L HN -0.142 nan 8.230 nan 0.000 0.550 111 N N 2.290 121.015 118.700 0.042 0.000 2.440 111 N HA 0.085 4.825 4.740 -0.001 0.000 0.265 111 N C -2.309 173.256 175.510 0.093 0.000 1.239 111 N CA -1.023 52.073 53.050 0.076 0.000 0.909 111 N CB 0.595 39.130 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 0.418 177.759 177.300 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 2.957 123.373 120.400 0.026 0.000 2.144 113 K HA -0.278 4.041 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 2.072 58.265 56.287 -0.157 0.000 0.927 113 K CB -0.570 31.740 32.500 -0.315 0.000 0.716 113 K HN 0.496 nan 8.250 nan 0.000 0.454 114 A N 1.559 124.307 122.820 -0.120 0.000 1.969 114 A HA -0.163 4.157 4.320 -0.001 0.000 0.218 114 A C 1.722 179.283 177.584 -0.038 0.000 1.169 114 A CA 1.596 53.581 52.037 -0.087 0.000 0.635 114 A CB -0.359 18.618 19.000 -0.039 0.000 0.810 114 A HN 0.257 nan 8.150 nan 0.000 0.445 115 N N -0.455 118.292 118.700 0.079 0.000 2.171 115 N HA -0.091 4.649 4.740 -0.001 0.000 0.184 115 N C 1.803 177.431 175.510 0.197 0.000 1.021 115 N CA 1.328 54.518 53.050 0.233 0.000 0.854 115 N CB -0.400 38.329 38.487 0.404 0.000 0.994 115 N HN 0.556 nan 8.380 nan 0.000 0.426 116 R N 1.218 121.808 120.500 0.151 0.000 2.081 116 R HA -0.056 4.284 4.340 -0.001 0.000 0.235 116 R C 1.454 177.819 176.300 0.108 0.000 1.131 116 R CA 1.309 57.501 56.100 0.154 0.000 0.960 116 R CB 0.011 30.430 30.300 0.199 0.000 0.856 116 R HN 0.364 nan 8.270 nan 0.000 0.436 117 E N -0.043 120.185 120.200 0.046 0.000 2.110 117 E HA -0.218 4.131 4.350 -0.001 0.000 0.193 117 E C 1.878 178.469 176.600 -0.015 0.000 0.988 117 E CA 1.057 57.477 56.400 0.034 0.000 0.804 117 E CB 0.039 29.727 29.700 -0.020 0.000 0.745 117 E HN 0.077 nan 8.360 nan 0.000 0.458 118 K N 1.600 121.926 120.400 -0.124 0.000 2.031 118 K HA -0.096 4.224 4.320 -0.001 0.000 0.205 118 K C 2.171 178.674 176.600 -0.162 0.000 1.049 118 K CA 1.369 57.469 56.287 -0.312 0.000 0.939 118 K CB -0.195 31.779 32.500 -0.875 0.000 0.717 118 K HN 0.165 nan 8.250 nan 0.000 0.438 119 M N -1.291 118.350 119.600 0.068 0.000 2.460 119 M HA -0.037 4.443 4.480 -0.001 0.000 0.263 119 M C 1.015 177.331 176.300 0.026 0.000 1.071 119 M CA 1.658 57.119 55.300 0.269 0.000 1.096 119 M CB -0.469 32.414 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 4.253 4.350 -0.001 0.000 0.258 120 T C 1.933 176.548 174.700 -0.141 0.000 1.043 120 T CA 1.296 63.328 62.100 -0.113 0.000 1.141 120 T CB -0.215 68.650 68.868 -0.005 0.000 0.873 120 T HN 0.452 nan 8.240 nan 0.000 0.449 121 Q N 0.976 120.759 119.800 -0.029 0.000 2.077 121 Q HA -0.119 4.220 4.340 -0.001 0.000 0.206 121 Q C 2.200 178.225 176.000 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 0.047 120.652 120.570 0.059 0.000 2.500 122 I HA -0.237 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 -0.053 119.551 119.600 0.006 0.000 2.064 123 M HA -0.154 4.326 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 2.093 57.347 55.300 -0.077 0.000 1.124 123 M CB -1.016 31.323 32.600 -0.435 0.000 1.326 123 M HN 0.115 nan 8.290 nan 0.000 0.410 124 F N 0.601 120.486 119.950 -0.109 0.000 2.163 124 F HA -0.092 4.434 4.527 -0.001 0.000 0.297 124 F C 2.417 178.209 175.800 -0.013 0.000 1.094 124 F CA 1.131 59.053 58.000 -0.129 0.000 1.290 124 F CB -0.710 38.033 39.000 -0.428 0.000 1.017 124 F HN 0.296 nan 8.300 nan 0.000 0.483 125 E N -1.035 119.277 120.200 0.186 0.000 2.250 125 E HA -0.068 4.282 4.350 -0.001 0.000 0.192 125 E C 1.941 178.584 176.600 0.072 0.000 0.986 125 E CA 1.457 57.955 56.400 0.163 0.000 0.849 125 E CB -0.069 29.736 29.700 0.176 0.000 0.797 125 E HN 0.428 nan 8.360 nan 0.000 0.482 126 T N -2.460 112.088 114.554 -0.010 0.000 2.990 126 T HA 0.089 4.438 4.350 -0.001 0.000 0.249 126 T C 1.283 175.848 174.700 -0.224 0.000 1.039 126 T CA -0.108 61.904 62.100 -0.147 0.000 1.036 126 T CB -0.093 68.604 68.868 -0.285 0.000 0.994 126 T HN -0.049 nan 8.240 nan 0.000 0.489 127 F N 1.844 121.853 119.950 0.099 0.000 2.717 127 F HA 0.400 4.926 4.527 -0.001 0.000 0.295 127 F C 1.082 176.866 175.800 -0.027 0.000 1.117 127 F CA -0.652 57.376 58.000 0.046 0.000 1.361 127 F CB -0.449 38.550 39.000 -0.002 0.000 1.112 127 F HN 0.200 nan 8.300 nan 0.000 0.594 128 N N 0.851 119.650 118.700 0.166 0.000 2.738 128 N HA -0.180 4.560 4.740 -0.001 0.000 0.249 128 N C -0.637 174.922 175.510 0.083 0.000 1.047 128 N CA 0.580 53.712 53.050 0.138 0.000 0.707 128 N CB -1.437 37.115 38.487 0.109 0.000 0.937 128 N HN 0.108 nan 8.380 nan 0.000 0.545 129 V N -2.035 117.898 119.914 0.031 0.000 2.881 129 V HA 0.422 4.541 4.120 -0.001 0.000 0.303 129 V C -0.488 175.646 176.094 0.065 0.000 1.070 129 V CA -0.610 61.647 62.300 -0.073 0.000 1.074 129 V CB 0.862 32.542 31.823 -0.238 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 0.393 177.789 177.300 0.159 0.000 1.153 130 P CA 2.124 65.245 63.100 0.036 0.000 0.853 130 P CB 0.284 31.936 31.700 -0.081 0.000 0.788 131 A N -1.401 121.469 122.820 0.084 0.000 2.612 131 A HA 0.738 5.058 4.320 -0.001 0.000 0.293 131 A C -0.736 176.886 177.584 0.063 0.000 1.075 131 A CA -0.591 51.566 52.037 0.200 0.000 0.680 131 A CB 1.151 20.152 19.000 0.002 0.000 1.279 131 A HN 0.106 nan 8.150 nan 0.000 0.411 132 M N -0.458 119.316 119.600 0.291 0.000 3.079 132 M HA 0.931 5.410 4.480 -0.001 0.000 0.277 132 M C -1.070 175.588 176.300 0.596 0.000 1.317 132 M CA -0.707 54.781 55.300 0.314 0.000 0.793 132 M CB 1.387 33.869 32.600 -0.196 0.000 1.690 132 M HN 1.190 nan 8.290 nan 0.000 0.451 133 Y N -0.827 119.630 120.300 0.260 0.000 2.457 133 Y HA 0.648 5.198 4.550 -0.001 0.000 0.322 133 Y C -2.364 173.581 175.900 0.075 0.000 1.218 133 Y CA -1.094 57.096 58.100 0.150 0.000 1.116 133 Y CB 1.679 40.183 38.460 0.073 0.000 1.335 133 Y HN 0.717 nan 8.280 nan 0.000 0.452 134 V N 5.710 125.381 119.914 -0.404 0.000 2.350 134 V HA 0.818 4.938 4.120 -0.001 0.000 0.285 134 V C 0.032 175.914 176.094 -0.353 0.000 1.014 134 V CA -0.210 61.951 62.300 -0.232 0.000 0.831 134 V CB 0.929 32.669 31.823 -0.138 0.000 1.000 134 V HN 0.902 nan 8.190 nan 0.000 0.433 135 A N 5.775 128.528 122.820 -0.111 0.000 2.293 135 A HA 0.830 5.150 4.320 -0.001 0.000 0.302 135 A C -0.326 177.231 177.584 -0.045 0.000 1.119 135 A CA -0.545 51.465 52.037 -0.045 0.000 0.823 135 A CB 0.535 19.571 19.000 0.060 0.000 1.097 135 A HN 0.757 nan 8.150 nan 0.000 0.491 136 I N 1.229 121.772 120.570 -0.046 0.000 2.472 136 I HA 0.060 4.230 4.170 -0.001 0.000 0.290 136 I C 1.431 177.524 176.117 -0.040 0.000 1.016 136 I CA 0.010 61.279 61.300 -0.051 0.000 1.348 136 I CB 1.324 39.282 38.000 -0.071 0.000 1.417 136 I HN 0.902 nan 8.210 nan 0.000 0.521 137 Q N 4.205 123.979 119.800 -0.042 0.000 1.993 137 Q HA -0.219 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 2.001 57.792 55.803 -0.020 0.000 0.837 137 Q CB -0.271 28.459 28.738 -0.013 0.000 0.902 137 Q HN 0.897 nan 8.270 nan 0.000 0.423 138 A N 0.441 123.232 122.820 -0.048 0.000 1.997 138 A HA -0.196 4.124 4.320 -0.001 0.000 0.221 138 A C 2.331 179.906 177.584 -0.015 0.000 1.172 138 A CA 1.658 53.674 52.037 -0.034 0.000 0.645 138 A CB -0.832 18.129 19.000 -0.064 0.000 0.813 138 A HN 0.244 nan 8.150 nan 0.000 0.454 139 V N -0.214 119.685 119.914 -0.025 0.000 2.427 139 V HA -0.225 3.895 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 1.870 64.166 62.300 -0.007 0.000 1.048 139 V CB -0.653 31.151 31.823 -0.031 0.000 0.666 139 V HN 0.590 nan 8.190 nan 0.000 0.456 140 L N -0.686 120.557 121.223 0.034 0.000 2.156 140 L HA -0.080 4.260 4.340 -0.001 0.000 0.208 140 L C 2.594 179.517 176.870 0.088 0.000 1.095 140 L CA 1.099 55.984 54.840 0.075 0.000 0.770 140 L CB -0.561 41.514 42.059 0.026 0.000 0.914 140 L HN 0.251 nan 8.230 nan 0.000 0.439 141 S N 0.199 115.932 115.700 0.054 0.000 2.368 141 S HA -0.161 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 1.179 59.405 58.200 0.044 0.000 0.999 141 S CB -0.236 62.982 63.200 0.031 0.000 0.844 141 S HN 0.216 nan 8.310 nan 0.000 0.459 142 L N 0.544 121.796 121.223 0.049 0.000 2.012 142 L HA -0.107 4.232 4.340 -0.001 0.000 0.210 142 L C 2.072 178.976 176.870 0.056 0.000 1.073 142 L CA 1.788 56.655 54.840 0.045 0.000 0.748 142 L CB -0.749 41.337 42.059 0.046 0.000 0.891 142 L HN 0.402 nan 8.230 nan 0.000 0.431 143 Y N 0.029 120.308 120.300 -0.034 0.000 2.242 143 Y HA -0.147 4.402 4.550 -0.001 0.000 0.291 143 Y C 2.288 178.165 175.900 -0.037 0.000 1.137 143 Y CA 1.284 59.359 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 -0.742 121.964 122.820 -0.191 0.000 2.125 144 A HA -0.110 4.210 4.320 -0.001 0.000 0.219 144 A C 2.121 179.607 177.584 -0.163 0.000 1.156 144 A CA 1.470 53.379 52.037 -0.213 0.000 0.671 144 A CB -1.028 17.937 19.000 -0.057 0.000 0.794 144 A HN 0.484 nan 8.150 nan 0.000 0.459 145 S N -1.823 113.808 115.700 -0.114 0.000 2.622 145 S HA 0.423 4.893 4.470 -0.001 0.000 0.236 145 S C 1.332 175.874 174.600 -0.096 0.000 0.956 145 S CA 0.888 59.040 58.200 -0.079 0.000 0.971 145 S CB -0.543 62.636 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 0.172 45.176 45.100 -0.161 0.000 0.680 146 G HN 0.930 nan 8.290 nan 0.000 0.512 147 R N 0.440 120.919 120.500 -0.036 0.000 2.574 147 R HA 0.666 5.006 4.340 -0.001 0.000 0.266 147 R C 1.114 177.447 176.300 0.056 0.000 1.157 147 R CA 0.602 56.706 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 0.501 nan 8.270 nan 0.000 0.600 148 T N -3.825 110.740 114.554 0.017 0.000 2.975 148 T HA 0.166 4.515 4.350 -0.001 0.000 0.261 148 T C 0.020 174.680 174.700 -0.066 0.000 0.984 148 T CA -0.194 61.907 62.100 0.000 0.000 0.911 148 T CB 0.397 69.252 68.868 -0.022 0.000 1.127 148 T HN 0.576 nan 8.240 nan 0.000 0.514 149 T N 1.120 115.623 114.554 -0.085 0.000 2.886 149 T HA 0.750 5.100 4.350 -0.001 0.000 0.292 149 T C -0.141 174.539 174.700 -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 1.199 109.994 108.800 -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 -2.199 172.695 174.900 -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 0.435 120.994 120.570 -0.017 0.000 2.466 151 I HA 0.654 4.823 4.170 -0.001 0.000 0.289 151 I C -0.828 175.282 176.117 -0.013 0.000 1.026 151 I CA -1.065 60.217 61.300 -0.031 0.000 1.078 151 I CB 1.791 39.755 38.000 -0.061 0.000 1.249 151 I HN 0.342 nan 8.210 nan 0.000 0.429 152 V N 7.882 127.788 119.914 -0.013 0.000 2.407 152 V HA 0.271 4.391 4.120 -0.001 0.000 0.278 152 V C -0.111 175.989 176.094 0.011 0.000 1.037 152 V CA -0.581 61.719 62.300 0.001 0.000 0.900 152 V CB 1.486 33.308 31.823 -0.003 0.000 0.983 152 V HN 0.570 nan 8.190 nan 0.000 0.459 153 L N 4.911 126.148 121.223 0.023 0.000 2.255 153 L HA 0.586 4.925 4.340 -0.001 0.000 0.289 153 L C -0.509 176.380 176.870 0.033 0.000 1.046 153 L CA 0.267 55.126 54.840 0.032 0.000 0.816 153 L CB 0.917 43.000 42.059 0.039 0.000 1.197 153 L HN 0.628 nan 8.230 nan 0.000 0.427 154 D N 2.897 123.328 120.400 0.050 0.000 2.308 154 D HA 0.503 5.143 4.640 -0.001 0.000 0.242 154 D C -1.422 174.913 176.300 0.058 0.000 1.059 154 D CA 0.020 54.052 54.000 0.053 0.000 0.830 154 D CB 1.864 42.701 40.800 0.062 0.000 1.161 154 D HN 0.424 nan 8.370 nan 0.000 0.494 155 S N 1.946 117.663 115.700 0.029 0.000 2.750 155 S HA 0.682 5.152 4.470 -0.001 0.000 0.276 155 S C 0.003 174.603 174.600 -0.001 0.000 1.165 155 S CA -0.384 57.823 58.200 0.011 0.000 1.047 155 S CB 0.737 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 2.687 111.494 108.800 0.011 0.000 3.387 156 G HA2 0.263 4.223 3.960 -0.001 0.000 0.194 156 G HA3 0.263 4.223 3.960 -0.001 0.000 0.194 156 G C 0.249 175.149 174.900 0.001 0.000 1.417 156 G CA 0.122 45.224 45.100 0.002 0.000 0.777 156 G HN 0.587 nan 8.290 nan 0.000 0.721 157 D N -1.400 119.004 120.400 0.006 0.000 2.338 157 D HA 0.161 4.800 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 1.333 55.332 54.000 -0.002 0.000 0.896 157 D CB 0.162 40.963 40.800 0.001 0.000 1.028 157 D HN 0.363 nan 8.370 nan 0.000 0.493 158 G N -0.503 108.299 108.800 0.004 0.000 2.784 158 G HA2 0.271 4.231 3.960 -0.001 0.000 0.208 158 G HA3 0.271 4.231 3.960 -0.001 0.000 0.208 158 G C 0.084 175.104 174.900 0.200 0.000 1.120 158 G CA 0.385 45.507 45.100 0.038 0.000 0.774 158 G HN 0.211 nan 8.290 nan 0.000 0.528 159 V N -1.445 118.532 119.914 0.105 0.000 2.914 159 V HA 0.788 4.907 4.120 -0.001 0.000 0.314 159 V C -0.599 175.465 176.094 -0.051 0.000 1.084 159 V CA -0.819 61.479 62.300 -0.003 0.000 0.963 159 V CB 1.467 33.262 31.823 -0.047 0.000 1.025 159 V HN -0.076 nan 8.190 nan 0.000 0.432 160 T N 1.493 115.948 114.554 -0.165 0.000 2.885 160 T HA 0.756 5.105 4.350 -0.001 0.000 0.285 160 T C -1.039 173.515 174.700 -0.243 0.000 1.019 160 T CA -0.242 61.783 62.100 -0.125 0.000 1.010 160 T CB 1.186 69.990 68.868 -0.107 0.000 1.022 160 T HN 0.948 nan 8.240 nan 0.000 0.466 161 H N 0.664 119.713 119.070 -0.035 0.000 3.008 161 H HA 0.514 5.069 4.556 -0.001 0.000 0.354 161 H C -0.985 174.321 175.328 -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 -1.690 173.819 175.510 -0.001 0.000 1.025 162 N CA -0.500 52.571 53.050 0.034 0.000 0.898 162 N CB 2.345 40.832 38.487 0.001 0.000 1.303 162 N HN 0.124 nan 8.380 nan 0.000 0.495 163 V N 3.146 123.041 119.914 -0.033 0.000 2.357 163 V HA 0.460 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 1.470 33.227 31.823 -0.112 0.000 1.018 163 V HN 0.526 nan 8.190 nan 0.000 0.432 164 P HA 0.426 nan 4.420 nan 0.000 0.276 164 P C -0.663 176.586 177.300 -0.085 0.000 1.243 164 P CA 0.073 63.121 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 3.892 124.440 120.570 -0.036 0.000 2.465 165 I HA 0.369 4.538 4.170 -0.001 0.000 0.291 165 I C -0.813 175.341 176.117 0.063 0.000 1.014 165 I CA -0.871 60.418 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 5.550 125.859 120.300 0.015 0.000 2.326 166 Y HA 0.289 4.838 4.550 -0.001 0.000 0.331 166 Y C 0.357 176.311 175.900 0.089 0.000 0.962 166 Y CA -0.599 57.535 58.100 0.058 0.000 1.167 166 Y CB 0.902 39.412 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 -0.429 0.000 2.365 167 E HA -0.286 4.064 4.350 -0.001 0.000 0.237 167 E C 1.127 177.715 176.600 -0.021 0.000 1.238 167 E CA 1.577 57.844 56.400 -0.222 0.000 0.718 167 E CB -1.387 28.178 29.700 -0.224 0.000 1.218 167 E HN 1.231 nan 8.360 nan 0.000 0.387 168 G N -0.630 108.172 108.800 0.004 0.000 2.232 168 G HA2 -0.371 3.588 3.960 -0.001 0.000 0.226 168 G HA3 -0.371 3.588 3.960 -0.001 0.000 0.226 168 G C -0.124 174.833 174.900 0.095 0.000 0.996 168 G CA 0.101 45.220 45.100 0.032 0.000 0.626 168 G HN 0.362 nan 8.290 nan 0.000 0.509 169 Y N 2.769 123.084 120.300 0.026 0.000 2.425 169 Y HA 0.677 5.227 4.550 -0.001 0.000 0.347 169 Y C 0.557 176.478 175.900 0.035 0.000 0.976 169 Y CA -0.740 57.381 58.100 0.035 0.000 1.190 169 Y CB 0.453 38.950 38.460 0.063 0.000 1.136 169 Y HN 0.681 nan 8.280 nan 0.000 0.517 170 A N 7.031 129.613 122.820 -0.397 0.000 2.511 170 A HA 0.282 4.602 4.320 -0.001 0.000 0.242 170 A C -0.533 176.599 177.584 -0.753 0.000 1.069 170 A CA -0.348 51.438 52.037 -0.419 0.000 0.763 170 A CB -0.192 18.641 19.000 -0.279 0.000 1.001 170 A HN 0.906 nan 8.150 nan 0.000 0.498 171 L N 5.903 126.818 121.223 -0.514 0.000 2.328 171 L HA 0.221 4.560 4.340 -0.001 0.000 0.280 171 L C -1.020 175.505 176.870 -0.575 0.000 1.111 171 L CA -1.539 52.975 54.840 -0.543 0.000 0.909 171 L CB 0.919 42.774 42.059 -0.341 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 0.987 178.148 177.300 -0.232 0.000 1.158 172 P CA 1.807 64.776 63.100 -0.219 0.000 0.895 172 P CB -0.220 31.474 31.700 -0.009 0.000 0.792 173 H N -1.725 117.332 119.070 -0.022 0.000 2.553 173 H HA 0.466 5.022 4.556 -0.001 0.000 0.269 173 H C 1.193 176.507 175.328 -0.024 0.000 1.011 173 H CA 0.825 56.866 56.048 -0.012 0.000 1.150 173 H CB -0.409 29.353 29.762 0.000 0.000 1.339 173 H HN 0.185 nan 8.280 nan 0.000 0.604 174 A N 0.975 123.545 122.820 -0.417 0.000 2.456 174 A HA 0.275 4.594 4.320 -0.001 0.000 0.237 174 A C 0.867 178.366 177.584 -0.142 0.000 1.217 174 A CA -0.484 51.428 52.037 -0.209 0.000 0.962 174 A CB 0.297 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 2.333 122.814 120.570 -0.148 0.000 2.683 175 I HA 0.065 4.235 4.170 -0.001 0.000 0.286 175 I C -0.094 176.016 176.117 -0.012 0.000 1.175 175 I CA 0.773 62.029 61.300 -0.072 0.000 1.429 175 I CB 0.556 38.513 38.000 -0.073 0.000 1.371 175 I HN 0.258 nan 8.210 nan 0.000 0.569 176 M N 7.005 126.619 119.600 0.024 0.000 2.464 176 M HA 0.474 4.954 4.480 -0.001 0.000 0.308 176 M C -0.590 175.719 176.300 0.014 0.000 1.127 176 M CA -0.585 54.719 55.300 0.007 0.000 0.913 176 M CB 2.250 34.836 32.600 -0.023 0.000 1.689 176 M HN 0.536 nan 8.290 nan 0.000 0.445 177 R N 2.369 122.824 120.500 -0.076 0.000 2.534 177 R HA 0.731 5.070 4.340 -0.001 0.000 0.301 177 R C -2.106 174.050 176.300 -0.239 0.000 0.961 177 R CA -0.689 55.242 56.100 -0.282 0.000 0.871 177 R CB 1.674 31.812 30.300 -0.269 0.000 1.170 177 R HN 0.642 nan 8.270 nan 0.000 0.446 178 L N 4.246 125.304 121.223 -0.276 0.000 2.372 178 L HA 0.386 4.726 4.340 -0.001 0.000 0.273 178 L C -1.196 175.528 176.870 -0.243 0.000 0.989 178 L CA -0.315 54.400 54.840 -0.208 0.000 0.841 178 L CB 1.747 43.712 42.059 -0.157 0.000 1.225 178 L HN 0.639 nan 8.230 nan 0.000 0.414 179 D N 5.844 126.080 120.400 -0.274 0.000 2.767 179 D HA 0.294 4.934 4.640 -0.001 0.000 0.231 179 D C -0.690 175.508 176.300 -0.171 0.000 1.105 179 D CA 0.480 54.276 54.000 -0.339 0.000 1.024 179 D CB -0.397 40.064 40.800 -0.565 0.000 1.123 179 D HN 0.380 nan 8.370 nan 0.000 0.470 180 L N -1.674 119.478 121.223 -0.117 0.000 2.528 180 L HA 0.865 5.205 4.340 -0.001 0.000 0.267 180 L C -0.939 175.897 176.870 -0.056 0.000 0.961 180 L CA -0.952 53.843 54.840 -0.073 0.000 0.866 180 L CB 1.570 43.571 42.059 -0.098 0.000 1.248 180 L HN -0.058 nan 8.230 nan 0.000 0.404 181 A N 2.578 125.387 122.820 -0.018 0.000 3.005 181 A HA 0.829 5.149 4.320 -0.001 0.000 0.282 181 A C 0.981 178.580 177.584 0.024 0.000 1.218 181 A CA -0.125 51.911 52.037 -0.001 0.000 0.703 181 A CB 0.033 19.036 19.000 0.006 0.000 1.387 181 A HN 1.092 nan 8.150 nan 0.000 0.592 182 G N -0.512 108.308 108.800 0.034 0.000 2.462 182 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.220 182 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.220 182 G C 1.440 176.363 174.900 0.039 0.000 1.121 182 G CA 1.366 46.500 45.100 0.057 0.000 0.758 182 G HN 0.713 nan 8.290 nan 0.000 0.559 183 R N 0.419 120.923 120.500 0.007 0.000 2.062 183 R HA -0.063 4.277 4.340 -0.001 0.000 0.231 183 R C 2.201 178.499 176.300 -0.004 0.000 1.136 183 R CA 1.841 57.931 56.100 -0.018 0.000 0.948 183 R CB -0.338 29.922 30.300 -0.067 0.000 0.845 183 R HN 0.285 nan 8.270 nan 0.000 0.430 184 D N 0.446 120.848 120.400 0.003 0.000 2.123 184 D HA -0.187 4.453 4.640 -0.001 0.000 0.196 184 D C 1.734 178.065 176.300 0.052 0.000 0.992 184 D CA 1.071 55.081 54.000 0.016 0.000 0.833 184 D CB -0.091 40.708 40.800 -0.001 0.000 0.954 184 D HN 0.129 nan 8.370 nan 0.000 0.455 185 L N 0.317 121.576 121.223 0.060 0.000 2.201 185 L HA -0.084 4.255 4.340 -0.001 0.000 0.212 185 L C 2.264 179.202 176.870 0.113 0.000 1.105 185 L CA 1.539 56.443 54.840 0.106 0.000 0.775 185 L CB -0.766 41.368 42.059 0.124 0.000 0.913 185 L HN 0.053 nan 8.230 nan 0.000 0.440 186 T N -1.417 113.174 114.554 0.062 0.000 2.942 186 T HA -0.096 4.253 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 1.176 63.281 62.100 0.009 0.000 1.139 186 T CB -0.095 68.766 68.868 -0.011 0.000 0.883 186 T HN 0.253 nan 8.240 nan 0.000 0.468 187 D N -0.021 120.391 120.400 0.020 0.000 2.234 187 D HA 0.019 4.659 4.640 -0.001 0.000 0.205 187 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 0.855 187 D CB -0.170 40.642 40.800 0.019 0.000 0.951 187 D HN 0.410 nan 8.370 nan 0.000 0.500 188 Y N 1.005 121.288 120.300 -0.028 0.000 2.286 188 Y HA -0.034 4.516 4.550 -0.001 0.000 0.293 188 Y C 1.911 177.794 175.900 -0.029 0.000 1.124 188 Y CA 0.665 58.756 58.100 -0.015 0.000 1.178 188 Y CB -0.325 38.138 38.460 0.005 0.000 1.010 188 Y HN -0.061 nan 8.280 nan 0.000 0.536 189 L N 0.253 121.386 121.223 -0.149 0.000 2.042 189 L HA -0.185 4.155 4.340 -0.001 0.000 0.210 189 L C 2.323 179.035 176.870 -0.263 0.000 1.076 189 L CA 2.228 56.919 54.840 -0.248 0.000 0.749 189 L CB -1.077 40.897 42.059 -0.142 0.000 0.893 189 L HN 0.396 nan 8.230 nan 0.000 0.432 190 M N 0.325 119.793 119.600 -0.221 0.000 2.151 190 M HA -0.299 4.180 4.480 -0.001 0.000 0.256 190 M C 2.202 178.445 176.300 -0.096 0.000 1.072 190 M CA 2.776 57.944 55.300 -0.220 0.000 1.090 190 M CB -0.494 32.017 32.600 -0.148 0.000 1.294 190 M HN 0.502 nan 8.290 nan 0.000 0.415 191 K N 0.537 120.871 120.400 -0.110 0.000 2.001 191 K HA -0.093 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 2.279 58.516 56.287 -0.082 0.000 0.932 191 K CB -1.613 30.843 32.500 -0.075 0.000 0.715 191 K HN 0.653 nan 8.250 nan 0.000 0.437 192 I N -1.321 119.060 120.570 -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 37.513 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 4.365 4.340 -0.001 0.000 0.211 193 L C 2.640 179.766 176.870 0.427 0.000 1.075 193 L CA 2.030 57.002 54.840 0.221 0.000 0.830 193 L CB -0.520 41.624 42.059 0.141 0.000 0.996 193 L HN 0.454 nan 8.230 nan 0.000 0.467 194 T N -3.652 111.099 114.554 0.329 0.000 2.904 194 T HA -0.186 4.164 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 1.269 63.509 62.100 0.233 0.000 1.137 194 T CB -0.379 68.596 68.868 0.177 0.000 0.879 194 T HN 0.418 nan 8.240 nan 0.000 0.467 195 E N 0.630 120.839 120.200 0.015 0.000 2.204 195 E HA -0.107 4.243 4.350 -0.001 0.000 0.194 195 E C 2.317 178.867 176.600 -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 29.613 29.700 -0.066 0.000 0.756 195 E HN 0.207 nan 8.360 nan 0.000 0.477 196 R N 0.232 120.686 120.500 -0.076 0.000 2.339 196 R HA -0.041 4.298 4.340 -0.001 0.000 0.199 196 R C 0.213 176.281 176.300 -0.387 0.000 1.018 196 R CA 0.960 56.962 56.100 -0.164 0.000 1.036 196 R CB -0.243 30.030 30.300 -0.045 0.000 0.899 196 R HN 0.287 nan 8.270 nan 0.000 0.473 197 G N 0.439 109.035 108.800 -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 -0.962 173.612 174.900 -0.543 0.000 1.135 197 G CA -0.353 44.520 45.100 -0.379 0.000 0.975 197 G HN 0.230 nan 8.290 nan 0.000 0.511 198 Y N -0.811 119.422 120.300 -0.113 0.000 2.715 198 Y HA 0.837 5.386 4.550 -0.001 0.000 0.331 198 Y C 0.303 175.994 175.900 -0.347 0.000 1.197 198 Y CA -1.306 56.640 58.100 -0.257 0.000 1.079 198 Y CB 1.956 40.204 38.460 -0.353 0.000 1.298 198 Y HN 0.339 nan 8.280 nan 0.000 0.477 199 S N 0.784 116.244 115.700 -0.400 0.000 2.720 199 S HA 0.589 5.058 4.470 -0.001 0.000 0.278 199 S C -1.997 172.207 174.600 -0.660 0.000 1.172 199 S CA -0.513 57.447 58.200 -0.401 0.000 1.019 199 S CB -0.033 63.063 63.200 -0.174 0.000 1.049 199 S HN 0.387 nan 8.310 nan 0.000 0.483 200 F N 4.417 124.379 119.950 0.019 0.000 2.307 200 F HA 0.303 4.830 4.527 -0.001 0.000 0.369 200 F C 1.167 176.967 175.800 0.000 0.000 1.076 200 F CA -0.659 57.339 58.000 -0.005 0.000 1.149 200 F CB 0.659 39.647 39.000 -0.020 0.000 1.410 200 F HN 0.415 nan 8.300 nan 0.000 0.481 201 V N -1.523 118.429 119.914 0.064 0.000 2.484 201 V HA 0.091 4.211 4.120 -0.001 0.000 0.236 201 V C 1.143 177.265 176.094 0.047 0.000 1.062 201 V CA 0.683 63.005 62.300 0.037 0.000 1.081 201 V CB -0.907 30.912 31.823 -0.007 0.000 0.751 201 V HN 0.537 nan 8.190 nan 0.000 0.484 202 T N -2.258 112.321 114.554 0.041 0.000 2.788 202 T HA 0.158 4.507 4.350 -0.001 0.000 0.287 202 T C 1.111 175.841 174.700 0.050 0.000 1.007 202 T CA 0.638 62.760 62.100 0.037 0.000 1.005 202 T CB 1.020 69.903 68.868 0.026 0.000 1.012 202 T HN 0.299 nan 8.240 nan 0.000 0.530 203 T N -0.144 114.432 114.554 0.036 0.000 2.962 203 T HA 0.044 4.393 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 0.459 123.304 122.820 0.040 0.000 2.206 204 A HA 0.088 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 0.646 52.711 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 -0.138 120.121 120.200 0.099 0.000 2.110 205 E HA -0.053 4.296 4.350 -0.001 0.000 0.193 205 E C 2.033 178.729 176.600 0.160 0.000 0.950 205 E CA 0.891 57.404 56.400 0.188 0.000 0.840 205 E CB -0.558 29.276 29.700 0.223 0.000 0.809 205 E HN 0.565 nan 8.360 nan 0.000 0.465 206 R N 2.217 122.780 120.500 0.106 0.000 2.136 206 R HA -0.232 4.108 4.340 -0.001 0.000 0.242 206 R C 2.071 178.345 176.300 -0.042 0.000 1.131 206 R CA 2.434 58.547 56.100 0.022 0.000 0.937 206 R CB -0.649 29.670 30.300 0.032 0.000 0.863 206 R HN 0.202 nan 8.270 nan 0.000 0.435 207 E N -0.468 119.725 120.200 -0.011 0.000 2.085 207 E HA -0.178 4.172 4.350 -0.001 0.000 0.194 207 E C 1.974 178.548 176.600 -0.043 0.000 0.994 207 E CA 1.567 57.956 56.400 -0.018 0.000 0.801 207 E CB -0.232 29.473 29.700 0.007 0.000 0.743 207 E HN 0.564 nan 8.360 nan 0.000 0.453 208 I N 0.097 120.642 120.570 -0.041 0.000 3.001 208 I HA -0.133 4.037 4.170 -0.001 0.000 0.268 208 I C 1.996 177.983 176.117 -0.217 0.000 1.267 208 I CA 0.190 61.447 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 2.565 178.503 176.094 -0.259 0.000 1.061 209 V CA 2.019 64.071 62.300 -0.414 0.000 1.064 209 V CB -0.577 30.906 31.823 -0.567 0.000 0.670 209 V HN 0.484 nan 8.190 nan 0.000 0.461 210 R N -0.361 120.040 120.500 -0.165 0.000 2.092 210 R HA -0.169 4.170 4.340 -0.001 0.000 0.231 210 R C 2.146 178.402 176.300 -0.073 0.000 1.119 210 R CA 1.839 57.887 56.100 -0.088 0.000 0.970 210 R CB -0.465 29.805 30.300 -0.050 0.000 0.864 210 R HN 0.650 nan 8.270 nan 0.000 0.440 211 D N 0.142 120.486 120.400 -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 -0.128 0.000 0.962 211 D CA 0.524 54.492 54.000 -0.054 0.000 0.865 211 D CB 0.181 40.989 40.800 0.013 0.000 0.939 211 D HN 0.310 nan 8.370 nan 0.000 0.510 212 I N 0.739 121.122 120.570 -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 -0.116 0.000 1.076 212 I CA 0.744 61.822 61.300 -0.371 0.000 1.353 212 I CB -0.239 37.469 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 2.203 178.872 176.600 0.115 0.000 0.994 214 E CA 1.516 57.964 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 0.318 nan 8.360 nan 0.000 0.447 215 K N 0.358 120.825 120.400 0.111 0.000 2.025 215 K HA -0.049 4.271 4.320 -0.001 0.000 0.207 215 K C 2.142 178.859 176.600 0.194 0.000 1.049 215 K CA 0.970 57.347 56.287 0.150 0.000 0.933 215 K CB 0.028 32.636 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 4.442 4.340 -0.001 0.000 0.222 216 L C 0.845 177.833 176.870 0.197 0.000 1.096 216 L CA -0.422 54.501 54.840 0.140 0.000 0.857 216 L CB 0.271 42.364 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 -0.009 175.383 174.990 0.670 0.000 1.304 217 C CA -0.136 59.105 59.018 0.372 0.000 2.035 217 C CB -0.392 27.508 27.740 0.268 0.000 2.673 217 C HN 0.139 nan 8.230 nan 0.000 0.602 218 Y N 0.628 121.057 120.300 0.214 0.000 2.536 218 Y HA 0.585 5.135 4.550 -0.001 0.000 0.347 218 Y C -0.062 175.991 175.900 0.254 0.000 1.000 218 Y CA -1.124 57.114 58.100 0.229 0.000 1.051 218 Y CB 1.482 40.076 38.460 0.224 0.000 1.259 218 Y HN 0.313 nan 8.280 nan 0.000 0.468 219 V N 2.723 122.773 119.914 0.226 0.000 2.349 219 V HA 0.669 4.789 4.120 -0.001 0.000 0.284 219 V C -0.089 175.829 176.094 -0.295 0.000 1.014 219 V CA -1.060 61.326 62.300 0.144 0.000 0.826 219 V CB 0.868 32.816 31.823 0.208 0.000 1.009 219 V HN 0.866 nan 8.190 nan 0.000 0.431 220 A N 6.051 128.386 122.820 -0.810 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 -1.171 0.000 1.109 220 A CA -0.428 51.072 52.037 -0.896 0.000 0.800 220 A CB 0.446 18.957 19.000 -0.816 0.000 1.045 220 A HN 0.977 nan 8.150 nan 0.000 0.489 221 L N -0.096 120.762 121.223 -0.608 0.000 2.292 221 L HA 0.648 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 -0.578 53.991 54.840 -0.451 0.000 0.806 221 L CB 0.598 42.487 42.059 -0.283 0.000 1.175 221 L HN 0.725 nan 8.230 nan 0.000 0.431 222 D N 1.788 122.013 120.400 -0.292 0.000 3.133 222 D HA -0.258 4.382 4.640 -0.001 0.000 0.239 222 D C 0.139 176.351 176.300 -0.147 0.000 1.136 222 D CA 0.557 54.455 54.000 -0.170 0.000 0.898 222 D CB -0.643 40.078 40.800 -0.132 0.000 0.959 222 D HN 0.604 nan 8.370 nan 0.000 0.415 223 F N 0.701 120.546 119.950 -0.174 0.000 2.502 223 F HA 0.034 4.560 4.527 -0.001 0.000 0.298 223 F C 2.244 178.001 175.800 -0.073 0.000 1.111 223 F CA 1.364 59.259 58.000 -0.175 0.000 1.445 223 F CB -0.081 38.884 39.000 -0.058 0.000 1.081 223 F HN 0.504 nan 8.300 nan 0.000 0.558 224 E N 0.368 120.638 120.200 0.117 0.000 2.001 224 E HA -0.205 4.144 4.350 -0.001 0.000 0.195 224 E C 0.817 177.451 176.600 0.057 0.000 1.002 224 E CA 1.256 57.705 56.400 0.082 0.000 0.819 224 E CB -0.286 29.437 29.700 0.038 0.000 0.769 224 E HN 0.194 nan 8.360 nan 0.000 0.454 225 N N 0.816 119.523 118.700 0.011 0.000 2.597 225 N HA -0.011 4.728 4.740 -0.001 0.000 0.269 225 N C 0.077 175.572 175.510 -0.025 0.000 1.204 225 N CA 0.178 53.230 53.050 0.002 0.000 0.947 225 N CB 0.911 39.390 38.487 -0.012 0.000 1.258 225 N HN 0.243 nan 8.380 nan 0.000 0.508 226 E N -0.139 120.042 120.200 -0.032 0.000 2.414 226 E HA 0.210 4.559 4.350 -0.001 0.000 0.208 226 E C 1.684 178.363 176.600 0.132 0.000 0.820 226 E CA 0.282 56.605 56.400 -0.129 0.000 1.143 226 E CB 0.256 29.648 29.700 -0.513 0.000 1.150 226 E HN 0.026 nan 8.360 nan 0.000 0.540 227 M N 0.509 120.262 119.600 0.256 0.000 2.099 227 M HA 0.055 4.535 4.480 -0.001 0.000 0.262 227 M C 2.250 178.659 176.300 0.181 0.000 1.067 227 M CA 1.670 57.172 55.300 0.336 0.000 1.124 227 M CB -1.247 31.510 32.600 0.262 0.000 1.353 227 M HN 0.234 nan 8.290 nan 0.000 0.410 228 A N 0.490 123.378 122.820 0.114 0.000 1.917 228 A HA -0.188 4.132 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 2.629 54.709 52.037 0.072 0.000 0.633 228 A CB -1.329 17.699 19.000 0.047 0.000 0.819 228 A HN 0.573 nan 8.150 nan 0.000 0.448 229 T N 0.427 115.025 114.554 0.073 0.000 2.746 229 T HA -0.033 4.316 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 1.609 63.750 62.100 0.069 0.000 1.142 229 T CB -0.611 68.290 68.868 0.055 0.000 0.866 229 T HN 0.649 nan 8.240 nan 0.000 0.444 230 A N 1.801 124.712 122.820 0.151 0.000 1.917 230 A HA 0.071 4.390 4.320 -0.001 0.000 0.219 230 A C 2.714 180.349 177.584 0.085 0.000 1.182 230 A CA 2.016 54.143 52.037 0.149 0.000 0.633 230 A CB -1.249 17.868 19.000 0.194 0.000 0.819 230 A HN 0.565 nan 8.150 nan 0.000 0.448 231 A N -0.640 122.224 122.820 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 1.975 54.039 52.037 0.046 0.000 0.620 231 A CB -0.906 18.119 19.000 0.043 0.000 0.822 231 A HN 0.474 nan 8.150 nan 0.000 0.443 232 S N -0.131 115.592 115.700 0.037 0.000 2.442 232 S HA -0.004 4.466 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 0.830 59.047 58.200 0.029 0.000 0.965 232 S CB -0.468 62.749 63.200 0.028 0.000 0.773 232 S HN 0.615 nan 8.310 nan 0.000 0.504 233 S N 1.935 117.657 115.700 0.037 0.000 3.310 233 S HA -0.120 4.350 4.470 -0.001 0.000 0.431 233 S C 0.416 175.034 174.600 0.031 0.000 0.807 233 S CA 0.249 58.471 58.200 0.036 0.000 1.358 233 S CB -0.908 62.308 63.200 0.027 0.000 1.027 233 S HN 0.807 nan 8.310 nan 0.000 0.666 234 S N 1.693 117.416 115.700 0.039 0.000 2.671 234 S HA 0.645 5.114 4.470 -0.001 0.000 0.272 234 S C 0.853 175.473 174.600 0.034 0.000 1.174 234 S CA -0.263 57.958 58.200 0.035 0.000 1.004 234 S CB 1.119 64.343 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 -0.387 57.829 58.200 0.027 0.000 1.197 235 S CB -1.286 61.927 63.200 0.023 0.000 1.201 235 S HN 0.746 nan 8.310 nan 0.000 0.479 236 L N -2.115 119.132 121.223 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 0.113 nan 8.230 nan 0.000 0.461 237 E N 2.252 122.468 120.200 0.027 0.000 2.459 237 E HA 0.027 4.376 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 0.652 57.063 56.400 0.018 0.000 0.957 237 E CB 0.632 30.348 29.700 0.026 0.000 0.952 237 E HN 0.079 nan 8.360 nan 0.000 0.448 238 K N 0.715 121.122 120.400 0.012 0.000 2.656 238 K HA 0.199 4.518 4.320 -0.001 0.000 0.253 238 K C -1.320 175.311 176.600 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 2.979 118.714 115.700 0.058 0.000 2.475 239 S HA 0.366 4.835 4.470 -0.001 0.000 0.281 239 S C -1.341 173.321 174.600 0.104 0.000 1.198 239 S CA -0.415 57.833 58.200 0.080 0.000 1.063 239 S CB 0.170 63.404 63.200 0.057 0.000 0.972 239 S HN 0.452 nan 8.310 nan 0.000 0.486 240 Y N 3.068 123.361 120.300 -0.012 0.000 2.360 240 Y HA 0.418 4.967 4.550 -0.001 0.000 0.337 240 Y C -0.015 175.876 175.900 -0.016 0.000 1.039 240 Y CA -0.900 57.192 58.100 -0.012 0.000 1.109 240 Y CB 0.915 39.364 38.460 -0.018 0.000 1.201 240 Y HN 0.628 nan 8.280 nan 0.000 0.458 241 E N 5.572 125.599 120.200 -0.289 0.000 2.167 241 E HA 0.290 4.639 4.350 -0.001 0.000 0.284 241 E C -0.930 175.578 176.600 -0.154 0.000 1.016 241 E CA -0.538 55.767 56.400 -0.159 0.000 0.817 241 E CB 0.720 30.325 29.700 -0.158 0.000 1.080 241 E HN 0.781 nan 8.360 nan 0.000 0.397 242 L N 5.986 127.247 121.223 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 -0.605 54.328 54.840 0.155 0.000 0.841 242 L CB -0.128 42.002 42.059 0.118 0.000 1.299 242 L HN 0.637 nan 8.230 nan 0.000 0.538 243 P HA -0.120 nan 4.420 nan 0.000 0.217 243 P C -0.539 176.772 177.300 0.018 0.000 1.148 243 P CA 1.266 64.393 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 2.560 244 D HA 0.103 4.742 4.640 -0.001 0.000 0.277 244 D C 1.642 177.941 176.300 -0.002 0.000 1.194 244 D CA -0.207 53.797 54.000 0.006 0.000 1.092 244 D CB -0.142 40.662 40.800 0.008 0.000 1.169 244 D HN -0.034 nan 8.370 nan 0.000 0.607 245 G N -0.883 107.915 108.800 -0.004 0.000 2.414 245 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.215 245 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.215 245 G C 1.038 175.937 174.900 -0.001 0.000 1.188 245 G CA 0.193 45.288 45.100 -0.007 0.000 0.783 245 G HN 0.500 nan 8.290 nan 0.000 0.537 246 Q N 1.297 121.100 119.800 0.005 0.000 2.621 246 Q HA -0.100 4.240 4.340 -0.001 0.000 0.323 246 Q C 0.572 176.580 176.000 0.014 0.000 1.097 246 Q CA 0.227 56.035 55.803 0.008 0.000 1.177 246 Q CB -1.060 27.679 28.738 0.002 0.000 1.314 246 Q HN 0.420 nan 8.270 nan 0.000 0.348 247 V N 1.305 121.230 119.914 0.018 0.000 2.409 247 V HA 0.186 4.306 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 -0.291 62.025 62.300 0.027 0.000 1.066 247 V CB 0.089 31.925 31.823 0.021 0.000 1.021 247 V HN 0.419 nan 8.190 nan 0.000 0.476 248 I N 4.659 125.241 120.570 0.020 0.000 2.440 248 I HA 0.506 4.675 4.170 -0.001 0.000 0.294 248 I C 0.532 176.671 176.117 0.037 0.000 0.995 248 I CA 0.288 61.543 61.300 -0.074 0.000 1.306 248 I CB 1.801 39.645 38.000 -0.261 0.000 1.407 248 I HN 0.834 nan 8.210 nan 0.000 0.501 249 T N 7.154 121.790 114.554 0.135 0.000 2.823 249 T HA 0.664 5.014 4.350 -0.001 0.000 0.279 249 T C -0.796 174.000 174.700 0.160 0.000 0.998 249 T CA -0.419 61.763 62.100 0.137 0.000 0.994 249 T CB 0.553 69.498 68.868 0.129 0.000 0.960 249 T HN 0.330 nan 8.240 nan 0.000 0.448 250 I N 4.312 124.932 120.570 0.084 0.000 2.497 250 I HA 0.434 4.603 4.170 -0.001 0.000 0.284 250 I C 0.841 176.964 176.117 0.010 0.000 1.060 250 I CA -0.275 61.052 61.300 0.046 0.000 1.071 250 I CB 1.860 39.863 38.000 0.005 0.000 1.216 250 I HN 0.822 nan 8.210 nan 0.000 0.442 251 G N 3.903 112.702 108.800 -0.003 0.000 2.724 251 G HA2 -0.020 3.940 3.960 -0.001 0.000 0.217 251 G HA3 -0.020 3.940 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 0.349 45.442 45.100 -0.011 0.000 0.867 251 G HN 0.551 nan 8.290 nan 0.000 0.590 252 N N 1.317 119.950 118.700 -0.112 0.000 2.176 252 N HA -0.020 4.720 4.740 -0.001 0.000 0.187 252 N C 1.961 177.107 175.510 -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 2.205 122.183 120.200 -0.371 0.000 2.253 253 E HA -0.336 4.013 4.350 -0.001 0.000 0.202 253 E C 1.621 178.081 176.600 -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 -0.182 0.000 0.736 253 E HN 0.411 nan 8.360 nan 0.000 0.478 254 R N 0.655 121.039 120.500 -0.192 0.000 2.196 254 R HA -0.226 4.113 4.340 -0.001 0.000 0.259 254 R C 2.123 178.480 176.300 0.094 0.000 1.154 254 R CA 2.531 58.596 56.100 -0.058 0.000 0.976 254 R CB -0.363 29.898 30.300 -0.066 0.000 0.888 254 R HN 0.467 nan 8.270 nan 0.000 0.453 255 F N -2.216 117.838 119.950 0.173 0.000 2.724 255 F HA 0.369 4.896 4.527 -0.001 0.000 0.306 255 F C 1.476 177.367 175.800 0.152 0.000 1.100 255 F CA -0.582 57.611 58.000 0.321 0.000 1.255 255 F CB -0.202 39.136 39.000 0.564 0.000 1.072 255 F HN -0.231 nan 8.300 nan 0.000 0.589 256 R N 0.041 120.497 120.500 -0.073 0.000 2.189 256 R HA -0.088 4.252 4.340 -0.001 0.000 0.223 256 R C 2.165 178.648 176.300 0.305 0.000 1.092 256 R CA 1.209 57.372 56.100 0.106 0.000 0.989 256 R CB -1.069 29.213 30.300 -0.030 0.000 0.876 256 R HN 0.537 nan 8.270 nan 0.000 0.457 257 C N 1.430 120.843 119.300 0.189 0.000 2.508 257 C HA 0.045 4.505 4.460 -0.001 0.000 0.280 257 C C -0.607 174.374 174.990 -0.015 0.000 1.262 257 C CA 0.490 59.642 59.018 0.223 0.000 1.706 257 C CB -0.828 26.959 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 1.262 178.513 177.300 -0.082 0.000 1.156 258 P CA 1.146 64.094 63.100 -0.254 0.000 0.787 258 P CB -0.285 31.198 31.700 -0.361 0.000 0.802 259 E N -0.720 119.319 120.200 -0.269 0.000 2.331 259 E HA -0.142 4.208 4.350 -0.001 0.000 0.199 259 E C 1.090 177.262 176.600 -0.713 0.000 1.008 259 E CA 1.112 57.127 56.400 -0.641 0.000 0.843 259 E CB -0.251 28.716 29.700 -1.222 0.000 0.761 259 E HN 0.206 nan 8.360 nan 0.000 0.507 260 T N 0.833 115.022 114.554 -0.609 0.000 2.821 260 T HA -0.125 4.225 4.350 -0.001 0.000 0.267 260 T C 1.775 176.199 174.700 -0.461 0.000 1.046 260 T CA 0.749 62.464 62.100 -0.642 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 -0.280 120.691 121.223 -0.419 0.000 2.187 261 L HA -0.069 4.270 4.340 -0.001 0.000 0.213 261 L C 1.957 178.462 176.870 -0.608 0.000 1.100 261 L CA 1.280 55.823 54.840 -0.495 0.000 0.765 261 L CB -0.490 41.218 42.059 -0.583 0.000 0.904 261 L HN 0.259 nan 8.230 nan 0.000 0.437 262 F N -1.056 118.842 119.950 -0.088 0.000 2.582 262 F HA 0.070 4.596 4.527 -0.001 0.000 0.290 262 F C 0.831 176.599 175.800 -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 0.071 119.778 119.800 -0.155 0.000 2.454 263 Q HA 0.277 4.617 4.340 -0.001 0.000 0.255 263 Q C -2.153 173.672 176.000 -0.292 0.000 1.034 263 Q CA -1.590 54.073 55.803 -0.233 0.000 0.736 263 Q CB 1.612 30.096 28.738 -0.424 0.000 1.210 263 Q HN -0.079 nan 8.270 nan 0.000 0.500 264 P HA -0.131 nan 4.420 nan 0.000 0.229 264 P C 0.757 178.022 177.300 -0.060 0.000 1.160 264 P CA 0.786 63.807 63.100 -0.131 0.000 0.777 264 P CB 0.418 32.059 31.700 -0.098 0.000 0.814 265 S N -1.523 114.181 115.700 0.007 0.000 2.440 265 S HA -0.165 4.304 4.470 -0.001 0.000 0.238 265 S C 1.567 176.261 174.600 0.158 0.000 1.010 265 S CA 0.925 59.172 58.200 0.078 0.000 0.972 265 S CB -1.571 61.690 63.200 0.102 0.000 0.774 265 S HN -0.021 nan 8.310 nan 0.000 0.501 266 F N 2.357 122.223 119.950 -0.140 0.000 2.333 266 F HA 0.189 4.715 4.527 -0.001 0.000 0.300 266 F C 1.643 177.301 175.800 -0.236 0.000 1.083 266 F CA -0.236 57.643 58.000 -0.201 0.000 1.395 266 F CB -0.491 38.268 39.000 -0.401 0.000 1.056 266 F HN 0.387 nan 8.300 nan 0.000 0.529 267 I N -4.208 116.344 120.570 -0.029 0.000 3.658 267 I HA 0.545 4.714 4.170 -0.001 0.000 0.328 267 I C 1.162 177.272 176.117 -0.012 0.000 1.567 267 I CA 0.097 61.367 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 1.833 110.637 108.800 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 0.101 174.995 174.900 -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 -0.104 119.482 119.600 -0.022 0.000 2.209 269 M HA 0.303 4.782 4.480 -0.001 0.000 0.355 269 M C 0.874 177.159 176.300 -0.025 0.000 1.171 269 M CA -0.510 54.770 55.300 -0.034 0.000 1.069 269 M CB 1.178 33.743 32.600 -0.058 0.000 1.622 269 M HN -0.032 nan 8.290 nan 0.000 0.459 270 E N 0.906 121.092 120.200 -0.023 0.000 2.474 270 E HA 0.034 4.383 4.350 -0.001 0.000 0.194 270 E C 0.661 177.247 176.600 -0.024 0.000 1.041 270 E CA 0.120 56.510 56.400 -0.017 0.000 0.874 270 E CB 0.211 29.904 29.700 -0.012 0.000 0.914 270 E HN 0.745 nan 8.360 nan 0.000 0.498 271 S N 0.555 116.232 115.700 -0.038 0.000 2.580 271 S HA 0.365 4.834 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 -0.288 57.883 58.200 -0.048 0.000 1.008 271 S CB 1.335 64.495 63.200 -0.068 0.000 0.898 271 S HN 0.132 nan 8.310 nan 0.000 0.555 272 A N 1.389 124.179 122.820 -0.051 0.000 2.310 272 A HA 0.664 4.984 4.320 -0.001 0.000 0.260 272 A C 0.743 178.276 177.584 -0.085 0.000 1.112 272 A CA -0.167 51.835 52.037 -0.060 0.000 0.804 272 A CB -0.582 18.381 19.000 -0.062 0.000 1.081 272 A HN 1.345 nan 8.150 nan 0.000 0.499 273 G N -1.360 107.374 108.800 -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 0.659 175.465 174.900 -0.156 0.000 1.176 273 G CA -0.490 44.551 45.100 -0.099 0.000 0.949 273 G HN 0.506 nan 8.290 nan 0.000 0.488 274 I N 0.745 121.261 120.570 -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 2.548 63.827 61.300 -0.035 0.000 1.283 274 I CB -0.274 37.646 38.000 -0.132 0.000 0.985 274 I HN 0.775 nan 8.210 nan 0.000 0.415 275 H N -0.561 118.631 119.070 0.202 0.000 2.395 275 H HA -0.016 4.539 4.556 -0.001 0.000 0.299 275 H C 1.890 177.317 175.328 0.164 0.000 1.070 275 H CA 1.506 57.680 56.048 0.210 0.000 1.356 275 H CB -0.763 29.148 29.762 0.248 0.000 1.401 275 H HN 0.508 nan 8.280 nan 0.000 0.524 276 E N 0.397 120.182 120.200 -0.691 0.000 2.107 276 E HA -0.072 4.278 4.350 -0.001 0.000 0.191 276 E C 1.953 178.531 176.600 -0.038 0.000 0.982 276 E CA 1.294 57.523 56.400 -0.286 0.000 0.809 276 E CB 0.165 29.673 29.700 -0.321 0.000 0.756 276 E HN 0.448 nan 8.360 nan 0.000 0.459 277 T N 0.232 114.735 114.554 -0.085 0.000 2.857 277 T HA -0.094 4.255 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 1.374 63.458 62.100 -0.026 0.000 1.139 277 T CB -0.230 68.603 68.868 -0.059 0.000 0.874 277 T HN 0.150 nan 8.240 nan 0.000 0.455 278 T N 0.963 115.543 114.554 0.044 0.000 2.665 278 T HA -0.164 4.186 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 1.540 63.672 62.100 0.054 0.000 1.151 278 T CB -0.479 68.456 68.868 0.112 0.000 0.862 278 T HN 0.505 nan 8.240 nan 0.000 0.438 279 Y N 1.985 122.285 120.300 0.000 0.000 2.163 279 Y HA -0.106 4.443 4.550 -0.001 0.000 0.288 279 Y C 2.143 178.036 175.900 -0.010 0.000 1.136 279 Y CA 1.521 59.634 58.100 0.022 0.000 1.147 279 Y CB -0.546 37.963 38.460 0.081 0.000 0.987 279 Y HN 0.262 nan 8.280 nan 0.000 0.509 280 N N -0.945 117.815 118.700 0.100 0.000 2.223 280 N HA -0.189 4.551 4.740 -0.001 0.000 0.185 280 N C 1.998 177.450 175.510 -0.095 0.000 1.016 280 N CA 1.014 54.066 53.050 0.003 0.000 0.863 280 N CB -0.260 38.265 38.487 0.063 0.000 0.983 280 N HN 0.202 nan 8.380 nan 0.000 0.429 281 S N 0.636 116.283 115.700 -0.088 0.000 2.359 281 S HA -0.040 4.429 4.470 -0.001 0.000 0.224 281 S C 1.825 176.332 174.600 -0.154 0.000 1.035 281 S CA 0.892 59.032 58.200 -0.101 0.000 1.018 281 S CB -0.137 63.011 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 1.834 177.765 176.117 -0.311 0.000 1.091 282 I CA 1.048 62.147 61.300 -0.335 0.000 1.368 282 I CB -0.185 37.475 38.000 -0.566 0.000 1.058 282 I HN 0.283 nan 8.210 nan 0.000 0.410 283 M N 0.176 119.547 119.600 -0.382 0.000 2.691 283 M HA -0.027 4.453 4.480 -0.001 0.000 0.227 283 M C 1.491 177.721 176.300 -0.117 0.000 1.120 283 M CA 1.086 56.236 55.300 -0.251 0.000 1.034 283 M CB -0.375 32.045 32.600 -0.299 0.000 1.675 283 M HN -0.037 nan 8.290 nan 0.000 0.514 284 K N -1.661 118.683 120.400 -0.095 0.000 2.353 284 K HA 0.186 4.506 4.320 -0.001 0.000 0.195 284 K C -0.079 176.532 176.600 0.019 0.000 1.031 284 K CA -0.023 56.250 56.287 -0.023 0.000 1.079 284 K CB 0.475 32.970 32.500 -0.009 0.000 0.857 284 K HN 0.285 nan 8.250 nan 0.000 0.535 285 C N 1.200 120.486 119.300 -0.023 0.000 2.325 285 C HA 0.189 4.649 4.460 -0.001 0.000 0.370 285 C C 0.408 175.394 174.990 -0.006 0.000 1.217 285 C CA -0.981 58.039 59.018 0.005 0.000 2.254 285 C CB 1.044 28.759 27.740 -0.042 0.000 2.282 285 C HN 0.433 nan 8.230 nan 0.000 0.564 286 D N 0.126 120.521 120.400 -0.008 0.000 2.423 286 D HA 0.062 4.701 4.640 -0.001 0.000 0.238 286 D C 0.859 177.141 176.300 -0.031 0.000 1.142 286 D CA -0.052 53.928 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 1.851 177.976 176.117 0.013 0.000 1.097 287 I CA 1.251 62.551 61.300 -0.000 0.000 1.363 287 I CB -0.545 37.457 38.000 0.003 0.000 1.051 287 I HN 0.426 nan 8.210 nan 0.000 0.413 288 D N 0.879 121.277 120.400 -0.003 0.000 2.219 288 D HA -0.054 4.586 4.640 -0.001 0.000 0.205 288 D C 2.200 178.516 176.300 0.026 0.000 0.970 288 D CA 1.566 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 1.864 178.021 176.117 0.065 0.000 1.269 289 I CA 0.029 61.362 61.300 0.055 0.000 1.361 289 I CB 0.068 38.075 38.000 0.012 0.000 1.063 289 I HN -0.277 nan 8.210 nan 0.000 0.448 290 R N 2.534 123.058 120.500 0.041 0.000 2.152 290 R HA -0.096 4.243 4.340 -0.001 0.000 0.232 290 R C 2.084 178.484 176.300 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 29.895 30.300 0.068 0.000 0.870 290 R HN 0.550 nan 8.270 nan 0.000 0.451 291 K N 0.841 121.346 120.400 0.175 0.000 2.211 291 K HA -0.122 4.198 4.320 -0.001 0.000 0.203 291 K C 0.912 177.617 176.600 0.176 0.000 1.050 291 K CA 1.370 57.781 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 0.044 nan 8.250 nan 0.000 0.451 292 D N 1.366 121.844 120.400 0.130 0.000 2.084 292 D HA -0.073 4.567 4.640 -0.001 0.000 0.196 292 D C 2.087 178.434 176.300 0.078 0.000 0.985 292 D CA 0.807 54.870 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 0.374 121.620 121.223 0.039 0.000 2.043 293 L HA -0.205 4.134 4.340 -0.001 0.000 0.212 293 L C 2.322 179.171 176.870 -0.034 0.000 1.075 293 L CA 1.395 56.212 54.840 -0.038 0.000 0.752 293 L CB -1.214 40.767 42.059 -0.131 0.000 0.891 293 L HN 0.144 nan 8.230 nan 0.000 0.432 294 Y N -0.743 119.579 120.300 0.036 0.000 2.293 294 Y HA -0.078 4.472 4.550 -0.001 0.000 0.291 294 Y C 2.274 178.197 175.900 0.038 0.000 1.137 294 Y CA 0.958 59.082 58.100 0.041 0.000 1.202 294 Y CB -0.528 37.959 38.460 0.044 0.000 0.990 294 Y HN 0.148 nan 8.280 nan 0.000 0.537 295 A N -0.744 122.190 122.820 0.189 0.000 2.337 295 A HA 0.134 4.454 4.320 -0.001 0.000 0.227 295 A C 0.389 178.019 177.584 0.077 0.000 1.259 295 A CA 0.136 52.243 52.037 0.117 0.000 0.870 295 A CB -0.381 18.672 19.000 0.089 0.000 0.927 295 A HN 0.358 nan 8.150 nan 0.000 0.497 296 N N 0.528 119.270 118.700 0.069 0.000 2.673 296 N HA 0.068 4.807 4.740 -0.001 0.000 0.265 296 N C -1.473 174.055 175.510 0.031 0.000 1.709 296 N CA -0.150 52.925 53.050 0.040 0.000 0.792 296 N CB 0.389 38.891 38.487 0.025 0.000 1.286 296 N HN 0.305 nan 8.380 nan 0.000 0.506 297 N N 0.587 119.313 118.700 0.044 0.000 2.469 297 N HA 0.215 4.954 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 -0.119 52.955 53.050 0.041 0.000 0.937 297 N CB 0.944 39.472 38.487 0.068 0.000 1.163 297 N HN 0.006 nan 8.380 nan 0.000 0.509 298 V N 3.943 123.870 119.914 0.022 0.000 2.481 298 V HA 0.354 4.474 4.120 -0.001 0.000 0.286 298 V C 0.181 176.286 176.094 0.019 0.000 1.042 298 V CA -0.489 61.821 62.300 0.017 0.000 0.928 298 V CB 1.418 33.247 31.823 0.010 0.000 0.986 298 V HN 0.647 nan 8.190 nan 0.000 0.462 299 M N 4.640 124.251 119.600 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 0.288 55.598 55.300 0.017 0.000 1.016 299 M CB 1.835 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 2.141 117.844 115.700 0.005 0.000 2.579 300 S HA 1.016 5.485 4.470 -0.001 0.000 0.272 300 S C -0.519 174.075 174.600 -0.010 0.000 1.141 300 S CA -0.267 57.932 58.200 -0.003 0.000 0.843 300 S CB 1.877 65.085 63.200 0.013 0.000 1.122 300 S HN 1.409 nan 8.310 nan 0.000 0.468 301 G N -0.188 108.594 108.800 -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 0.625 175.470 174.900 -0.092 0.000 1.229 301 G CA -0.087 44.990 45.100 -0.038 0.000 0.796 301 G HN 1.665 nan 8.290 nan 0.000 0.654 302 G N -0.307 108.432 108.800 -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 1.740 176.507 174.900 -0.222 0.000 1.150 302 G CA 2.359 47.367 45.100 -0.154 0.000 0.763 302 G HN 1.323 nan 8.290 nan 0.000 0.561 303 T N 0.535 114.983 114.554 -0.176 0.000 3.118 303 T HA -0.004 4.345 4.350 -0.001 0.000 0.260 303 T C 2.376 176.922 174.700 -0.257 0.000 1.139 303 T CA 1.553 63.508 62.100 -0.241 0.000 1.085 303 T CB -0.220 68.624 68.868 -0.041 0.000 0.934 303 T HN 0.561 nan 8.240 nan 0.000 0.518 304 T N -0.817 113.640 114.554 -0.161 0.000 3.188 304 T HA 0.218 4.568 4.350 -0.001 0.000 0.250 304 T C 1.613 176.245 174.700 -0.112 0.000 1.077 304 T CA -0.138 61.918 62.100 -0.073 0.000 0.967 304 T CB -0.248 68.606 68.868 -0.025 0.000 1.006 304 T HN 0.114 nan 8.240 nan 0.000 0.552 305 M N 0.264 119.706 119.600 -0.263 0.000 2.514 305 M HA 0.218 4.698 4.480 -0.001 0.000 0.258 305 M C -0.327 175.871 176.300 -0.170 0.000 1.119 305 M CA 0.094 55.265 55.300 -0.215 0.000 1.111 305 M CB -0.717 31.738 32.600 -0.241 0.000 1.390 305 M HN 0.280 nan 8.290 nan 0.000 0.475 306 Y N 2.154 122.458 120.300 0.006 0.000 2.846 306 Y HA -0.006 4.543 4.550 -0.001 0.000 0.352 306 Y C -1.786 174.087 175.900 -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 1.586 64.581 63.100 -0.176 0.000 0.763 307 P CB 0.544 31.988 31.700 -0.426 0.000 0.806 308 G N 2.300 111.030 108.800 -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 0.715 175.592 174.900 -0.039 0.000 0.991 308 G CA 0.255 45.292 45.100 -0.105 0.000 0.689 308 G HN 0.585 nan 8.290 nan 0.000 0.522 309 I N -0.092 120.506 120.570 0.047 0.000 2.406 309 I HA 0.272 4.442 4.170 -0.001 0.000 0.249 309 I C 2.710 178.901 176.117 0.125 0.000 1.122 309 I CA 2.049 63.443 61.300 0.156 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 0.309 123.162 122.820 0.055 0.000 1.872 310 A HA -0.185 4.134 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 1.856 53.916 52.037 0.038 0.000 0.614 310 A CB -0.742 18.267 19.000 0.015 0.000 0.826 310 A HN 0.444 nan 8.150 nan 0.000 0.442 311 D N -0.523 119.857 120.400 -0.033 0.000 2.104 311 D HA -0.146 4.494 4.640 -0.001 0.000 0.194 311 D C 2.107 178.345 176.300 -0.103 0.000 0.994 311 D CA 0.879 54.839 54.000 -0.067 0.000 0.830 311 D CB -0.327 40.418 40.800 -0.092 0.000 0.959 311 D HN 0.180 nan 8.370 nan 0.000 0.452 312 R N 0.216 120.629 120.500 -0.144 0.000 2.073 312 R HA -0.046 4.293 4.340 -0.001 0.000 0.234 312 R C 2.148 178.334 176.300 -0.190 0.000 1.134 312 R CA 0.695 56.635 56.100 -0.266 0.000 0.952 312 R CB -0.421 29.639 30.300 -0.400 0.000 0.850 312 R HN 0.200 nan 8.270 nan 0.000 0.433 313 M N 0.602 120.195 119.600 -0.012 0.000 2.229 313 M HA -0.137 4.342 4.480 -0.001 0.000 0.264 313 M C 2.063 178.396 176.300 0.054 0.000 1.063 313 M CA 1.280 56.633 55.300 0.088 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 0.384 120.194 119.800 0.016 0.000 2.030 314 Q HA -0.169 4.170 4.340 -0.001 0.000 0.204 314 Q C 1.920 177.914 176.000 -0.009 0.000 0.986 314 Q CA 1.401 57.211 55.803 0.012 0.000 0.843 314 Q CB -0.091 28.641 28.738 -0.010 0.000 0.904 314 Q HN 0.284 nan 8.270 nan 0.000 0.420 315 K N 0.431 120.798 120.400 -0.056 0.000 2.296 315 K HA -0.027 4.292 4.320 -0.001 0.000 0.200 315 K C 1.804 178.351 176.600 -0.088 0.000 1.048 315 K CA 0.366 56.606 56.287 -0.078 0.000 0.966 315 K CB 0.178 32.610 32.500 -0.113 0.000 0.754 315 K HN 0.198 nan 8.250 nan 0.000 0.466 316 E N 0.719 120.859 120.200 -0.099 0.000 2.072 316 E HA -0.093 4.257 4.350 -0.001 0.000 0.190 316 E C 1.995 178.613 176.600 0.030 0.000 0.982 316 E CA 0.961 57.297 56.400 -0.107 0.000 0.803 316 E CB 0.057 29.652 29.700 -0.175 0.000 0.755 316 E HN 0.445 nan 8.360 nan 0.000 0.453 317 I N -1.172 119.455 120.570 0.096 0.000 3.030 317 I HA -0.038 4.131 4.170 -0.001 0.000 0.270 317 I C 2.190 178.363 176.117 0.093 0.000 1.211 317 I CA 0.937 62.336 61.300 0.165 0.000 1.479 317 I CB -0.524 37.646 38.000 0.283 0.000 1.105 317 I HN -0.146 nan 8.210 nan 0.000 0.447 318 T N 0.925 115.497 114.554 0.030 0.000 2.684 318 T HA -0.111 4.239 4.350 -0.001 0.000 0.267 318 T C 1.931 176.611 174.700 -0.034 0.000 1.036 318 T CA 1.376 63.465 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 0.036 122.835 122.820 -0.035 0.000 2.255 319 A HA 0.479 4.799 4.320 -0.001 0.000 0.206 319 A C 1.992 179.540 177.584 -0.060 0.000 1.193 319 A CA 0.312 52.320 52.037 -0.047 0.000 0.794 319 A CB -0.702 18.264 19.000 -0.057 0.000 0.794 319 A HN 0.581 nan 8.150 nan 0.000 0.481 320 L N -2.185 119.002 121.223 -0.059 0.000 2.803 320 L HA 0.349 4.689 4.340 -0.001 0.000 0.246 320 L C 1.172 178.019 176.870 -0.039 0.000 1.100 320 L CA 0.224 54.967 54.840 -0.162 0.000 0.919 320 L CB 0.252 42.088 42.059 -0.371 0.000 1.285 320 L HN 0.350 nan 8.230 nan 0.000 0.522 321 A N 0.881 123.732 122.820 0.052 0.000 2.340 321 A HA 0.514 4.834 4.320 -0.001 0.000 0.268 321 A C -2.325 175.225 177.584 -0.058 0.000 1.100 321 A CA -1.079 50.967 52.037 0.014 0.000 0.803 321 A CB -0.327 18.463 19.000 -0.350 0.000 1.043 321 A HN -0.030 nan 8.150 nan 0.000 0.488 322 P HA 0.118 nan 4.420 nan 0.000 0.263 322 P C 0.629 177.884 177.300 -0.075 0.000 1.195 322 P CA 0.171 63.249 63.100 -0.036 0.000 0.762 322 P CB 0.717 32.412 31.700 -0.007 0.000 0.799 323 S N 1.421 117.090 115.700 -0.051 0.000 2.462 323 S HA -0.146 4.324 4.470 -0.001 0.000 0.243 323 S C 1.578 176.147 174.600 -0.051 0.000 1.003 323 S CA 1.770 59.938 58.200 -0.053 0.000 0.970 323 S CB -0.966 62.214 63.200 -0.035 0.000 0.762 323 S HN 0.690 nan 8.310 nan 0.000 0.510 324 T N -0.989 113.539 114.554 -0.045 0.000 3.098 324 T HA 0.153 4.502 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 0.369 62.449 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 1.635 121.180 119.600 -0.091 0.000 2.367 325 M HA 0.448 4.927 4.480 -0.001 0.000 0.339 325 M C -0.338 175.902 176.300 -0.101 0.000 1.177 325 M CA -0.903 54.320 55.300 -0.128 0.000 1.068 325 M CB 1.581 33.988 32.600 -0.320 0.000 1.602 325 M HN -0.048 nan 8.290 nan 0.000 0.457 326 K N 3.178 123.547 120.400 -0.051 0.000 2.211 326 K HA 0.491 4.810 4.320 -0.001 0.000 0.275 326 K C -1.455 175.153 176.600 0.015 0.000 1.024 326 K CA -0.561 55.719 56.287 -0.013 0.000 0.887 326 K CB 0.678 33.189 32.500 0.018 0.000 1.084 326 K HN 0.580 nan 8.250 nan 0.000 0.463 327 I N 3.746 124.324 120.570 0.012 0.000 2.488 327 I HA 0.339 4.508 4.170 -0.001 0.000 0.299 327 I C -0.522 175.640 176.117 0.074 0.000 0.984 327 I CA -0.169 61.174 61.300 0.072 0.000 1.250 327 I CB 1.460 39.481 38.000 0.035 0.000 1.389 327 I HN 0.575 nan 8.210 nan 0.000 0.488 328 K N 6.406 126.864 120.400 0.097 0.000 2.635 328 K HA 0.392 4.712 4.320 -0.001 0.000 0.266 328 K C -1.885 174.755 176.600 0.065 0.000 1.033 328 K CA -0.462 55.864 56.287 0.064 0.000 0.919 328 K CB 0.870 33.401 32.500 0.052 0.000 1.289 328 K HN 0.338 nan 8.250 nan 0.000 0.463 329 I N 6.058 126.660 120.570 0.054 0.000 2.287 329 I HA 0.249 4.418 4.170 -0.001 0.000 0.290 329 I C -0.051 176.086 176.117 0.033 0.000 1.069 329 I CA -0.743 60.588 61.300 0.051 0.000 1.237 329 I CB -0.015 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 5.286 125.873 120.570 0.028 0.000 2.371 330 I HA 0.444 4.613 4.170 -0.001 0.000 0.290 330 I C 0.653 176.778 176.117 0.013 0.000 1.028 330 I CA 0.165 61.474 61.300 0.015 0.000 1.345 330 I CB 1.329 39.335 38.000 0.010 0.000 1.407 330 I HN 0.656 nan 8.210 nan 0.000 0.501 331 A N 7.731 130.555 122.820 0.006 0.000 2.702 331 A HA 0.747 5.066 4.320 -0.001 0.000 0.305 331 A C -2.551 175.027 177.584 -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 0.002 0.000 1.161 331 A HN 0.459 nan 8.150 nan 0.000 0.445 332 P HA 0.275 nan 4.420 nan 0.000 0.274 332 P C -1.734 175.550 177.300 -0.026 0.000 1.246 332 P CA -1.229 61.861 63.100 -0.016 0.000 0.795 332 P CB 0.839 32.532 31.700 -0.012 0.000 1.006 333 P HA -0.120 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 1.477 64.557 63.100 -0.033 0.000 0.826 333 P CB 0.119 31.808 31.700 -0.019 0.000 0.790 334 E N 0.673 120.856 120.200 -0.028 0.000 2.494 334 E HA -0.075 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 0.069 56.449 56.400 -0.034 0.000 0.867 334 E CB -1.137 28.594 29.700 0.051 0.000 0.924 334 E HN 0.411 nan 8.360 nan 0.000 0.502 335 R N 2.332 122.787 120.500 -0.074 0.000 2.204 335 R HA -0.295 4.044 4.340 -0.001 0.000 0.253 335 R C 1.547 177.773 176.300 -0.123 0.000 1.172 335 R CA 1.901 57.958 56.100 -0.072 0.000 0.994 335 R CB -0.778 29.485 30.300 -0.061 0.000 0.874 335 R HN 0.367 nan 8.270 nan 0.000 0.462 336 K N -0.602 119.642 120.400 -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 -0.006 32.178 32.500 -0.527 0.000 0.750 336 K HN 0.321 nan 8.250 nan 0.000 0.464 337 Y N 0.781 121.100 120.300 0.032 0.000 2.696 337 Y HA 0.351 4.901 4.550 -0.001 0.000 0.260 337 Y C 1.502 177.483 175.900 0.135 0.000 1.165 337 Y CA -1.358 56.797 58.100 0.090 0.000 1.189 337 Y CB 0.414 38.922 38.460 0.079 0.000 1.180 337 Y HN -0.005 nan 8.280 nan 0.000 0.538 338 S N 0.026 115.820 115.700 0.157 0.000 2.359 338 S HA -0.192 4.278 4.470 -0.001 0.000 0.223 338 S C 2.247 176.925 174.600 0.129 0.000 1.039 338 S CA 1.915 60.185 58.200 0.116 0.000 1.042 338 S CB -0.439 62.795 63.200 0.056 0.000 0.915 338 S HN 0.298 nan 8.310 nan 0.000 0.439 339 V N -0.045 119.948 119.914 0.132 0.000 2.250 339 V HA -0.258 3.862 4.120 -0.001 0.000 0.250 339 V C 1.836 178.003 176.094 0.121 0.000 1.060 339 V CA 2.229 64.596 62.300 0.112 0.000 1.030 339 V CB -0.727 31.168 31.823 0.119 0.000 0.643 339 V HN 0.709 nan 8.190 nan 0.000 0.445 340 W N 0.076 121.415 121.300 0.065 0.000 2.381 340 W HA -0.089 4.571 4.660 -0.001 0.000 0.301 340 W C 2.247 178.783 176.519 0.029 0.000 1.205 340 W CA 1.535 58.903 57.345 0.037 0.000 1.285 340 W CB -0.123 29.353 29.460 0.026 0.000 1.133 340 W HN 0.176 nan 8.180 nan 0.000 0.521 341 I N 0.219 120.935 120.570 0.243 0.000 2.315 341 I HA -0.161 4.008 4.170 -0.001 0.000 0.248 341 I C 2.616 178.701 176.117 -0.054 0.000 1.117 341 I CA 1.446 62.829 61.300 0.139 0.000 1.404 341 I CB -1.175 36.955 38.000 0.216 0.000 1.071 341 I HN 0.133 nan 8.210 nan 0.000 0.419 342 G N 0.461 109.248 108.800 -0.022 0.000 2.432 342 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.219 342 G HA3 -0.179 3.781 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 0.841 45.950 45.100 0.014 0.000 0.767 342 G HN 0.502 nan 8.290 nan 0.000 0.550 343 G N 0.108 108.781 108.800 -0.211 0.000 2.408 343 G HA2 -0.102 3.857 3.960 -0.001 0.000 0.215 343 G HA3 -0.102 3.857 3.960 -0.001 0.000 0.215 343 G C 2.016 176.656 174.900 -0.434 0.000 1.156 343 G CA 1.323 46.218 45.100 -0.342 0.000 0.793 343 G HN 0.443 nan 8.290 nan 0.000 0.535 344 S N 0.051 115.419 115.700 -0.553 0.000 2.368 344 S HA -0.058 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 1.013 58.934 58.200 -0.464 0.000 0.999 344 S CB -0.247 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 0.824 121.303 120.570 -0.152 0.000 2.090 345 I HA -0.160 4.010 4.170 -0.001 0.000 0.236 345 I C 2.321 178.402 176.117 -0.060 0.000 1.064 345 I CA 1.112 62.373 61.300 -0.066 0.000 1.324 345 I CB -0.400 37.563 38.000 -0.063 0.000 1.044 345 I HN 0.317 nan 8.210 nan 0.000 0.399 346 L N 1.105 122.289 121.223 -0.066 0.000 2.013 346 L HA -0.221 4.119 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 2.372 57.032 54.840 -0.300 0.000 0.753 346 L CB -0.696 41.083 42.059 -0.468 0.000 0.890 346 L HN 0.230 nan 8.230 nan 0.000 0.432 347 A N -1.471 120.976 122.820 -0.623 0.000 2.067 347 A HA -0.067 4.253 4.320 -0.001 0.000 0.217 347 A C 2.321 179.867 177.584 -0.063 0.000 1.156 347 A CA 1.229 52.939 52.037 -0.544 0.000 0.683 347 A CB -0.751 18.093 19.000 -0.260 0.000 0.808 347 A HN 0.647 nan 8.150 nan 0.000 0.455 348 S N -0.827 114.840 115.700 -0.055 0.000 2.528 348 S HA 0.213 4.682 4.470 -0.001 0.000 0.219 348 S C 0.719 175.354 174.600 0.058 0.000 0.985 348 S CA -0.303 57.925 58.200 0.046 0.000 0.914 348 S CB -0.364 62.853 63.200 0.029 0.000 0.776 348 S HN 0.278 nan 8.310 nan 0.000 0.526 349 L N 3.081 124.317 121.223 0.022 0.000 2.514 349 L HA 0.109 4.448 4.340 -0.001 0.000 0.280 349 L C 1.342 178.274 176.870 0.102 0.000 1.223 349 L CA 0.453 55.324 54.840 0.053 0.000 0.864 349 L CB 0.349 42.430 42.059 0.037 0.000 1.118 349 L HN 0.354 nan 8.230 nan 0.000 0.494 350 S N 1.587 117.333 115.700 0.077 0.000 2.383 350 S HA -0.158 4.312 4.470 -0.001 0.000 0.229 350 S C 1.423 176.064 174.600 0.069 0.000 1.030 350 S CA 1.881 60.123 58.200 0.070 0.000 1.002 350 S CB -0.276 62.953 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 1.066 175.775 174.700 0.015 0.000 1.096 351 T CA -0.139 61.982 62.100 0.034 0.000 1.012 351 T CB -0.306 68.571 68.868 0.016 0.000 0.977 351 T HN 0.336 nan 8.240 nan 0.000 0.527 352 F N 1.816 121.686 119.950 -0.133 0.000 2.615 352 F HA 0.222 4.748 4.527 -0.001 0.000 0.297 352 F C 2.404 178.041 175.800 -0.272 0.000 1.124 352 F CA 0.113 57.938 58.000 -0.291 0.000 1.451 352 F CB -0.118 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 0.698 120.487 119.800 -0.019 0.000 2.112 353 Q HA -0.224 4.116 4.340 -0.001 0.000 0.206 353 Q C 1.778 177.783 176.000 0.009 0.000 0.987 353 Q CA 1.876 57.774 55.803 0.159 0.000 0.858 353 Q CB -0.254 28.584 28.738 0.167 0.000 0.905 353 Q HN 0.541 nan 8.270 nan 0.000 0.420 354 Q N -0.989 118.744 119.800 -0.112 0.000 2.515 354 Q HA -0.068 4.271 4.340 -0.001 0.000 0.212 354 Q C 1.079 176.945 176.000 -0.224 0.000 0.970 354 Q CA 0.597 56.331 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 -0.535 0.000 2.382 355 M HA 0.196 4.676 4.480 -0.001 0.000 0.247 355 M C -0.435 175.573 176.300 -0.485 0.000 1.104 355 M CA -0.164 54.796 55.300 -0.568 0.000 1.030 355 M CB 0.175 32.280 32.600 -0.825 0.000 1.424 355 M HN 0.079 nan 8.290 nan 0.000 0.486 356 W N 1.957 122.964 121.300 -0.487 0.000 2.443 356 W HA 0.012 4.672 4.660 -0.001 0.000 0.335 356 W C -0.050 176.490 176.519 0.035 0.000 1.382 356 W CA -0.545 56.708 57.345 -0.155 0.000 1.305 356 W CB 0.075 29.483 29.460 -0.088 0.000 1.283 356 W HN -0.054 nan 8.180 nan 0.000 0.567 357 I N 4.677 125.523 120.570 0.459 0.000 2.436 357 I HA 0.009 4.179 4.170 -0.001 0.000 0.289 357 I C 1.037 177.401 176.117 0.413 0.000 1.083 357 I CA -0.281 61.242 61.300 0.372 0.000 1.372 357 I CB -0.742 37.498 38.000 0.399 0.000 1.408 357 I HN 0.327 nan 8.210 nan 0.000 0.516 358 T N 3.246 117.920 114.554 0.200 0.000 2.918 358 T HA 0.310 4.660 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 0.100 0.000 1.041 358 T CB 1.363 70.257 68.868 0.042 0.000 1.028 358 T HN 0.521 nan 8.240 nan 0.000 0.511 359 K N 0.562 120.819 120.400 -0.239 0.000 2.228 359 K HA -0.211 4.109 4.320 -0.001 0.000 0.205 359 K C 2.040 178.528 176.600 -0.187 0.000 1.045 359 K CA 1.296 57.358 56.287 -0.375 0.000 0.931 359 K CB -0.559 31.858 32.500 -0.138 0.000 0.727 359 K HN 0.572 nan 8.250 nan 0.000 0.458 360 Q N 1.152 120.891 119.800 -0.103 0.000 1.967 360 Q HA -0.179 4.161 4.340 -0.001 0.000 0.202 360 Q C 1.950 177.908 176.000 -0.070 0.000 0.985 360 Q CA 1.977 57.739 55.803 -0.068 0.000 0.839 360 Q CB -0.207 28.508 28.738 -0.038 0.000 0.906 360 Q HN 0.494 nan 8.270 nan 0.000 0.423 361 E N -0.373 119.800 120.200 -0.046 0.000 2.086 361 E HA -0.234 4.116 4.350 -0.001 0.000 0.200 361 E C 1.768 178.352 176.600 -0.027 0.000 1.012 361 E CA 1.852 58.242 56.400 -0.017 0.000 0.812 361 E CB -0.436 29.285 29.700 0.036 0.000 0.743 361 E HN 0.378 nan 8.360 nan 0.000 0.453 362 Y N 1.680 121.825 120.300 -0.257 0.000 2.109 362 Y HA -0.209 4.341 4.550 -0.001 0.000 0.285 362 Y C 1.776 177.565 175.900 -0.184 0.000 1.131 362 Y CA 1.863 59.796 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 0.065 120.303 120.400 -0.271 0.000 2.271 363 D HA -0.183 4.456 4.640 -0.001 0.000 0.207 363 D C 1.741 177.902 176.300 -0.230 0.000 0.983 363 D CA 1.689 55.523 54.000 -0.276 0.000 0.878 363 D CB -0.085 40.636 40.800 -0.131 0.000 0.920 363 D HN 0.622 nan 8.370 nan 0.000 0.479 364 E N -0.514 119.581 120.200 -0.175 0.000 2.216 364 E HA 0.146 4.496 4.350 -0.001 0.000 0.192 364 E C 1.624 178.152 176.600 -0.120 0.000 0.973 364 E CA 0.374 56.700 56.400 -0.123 0.000 0.851 364 E CB 0.397 30.050 29.700 -0.078 0.000 0.804 364 E HN 0.136 nan 8.360 nan 0.000 0.477 365 A N 0.558 123.302 122.820 -0.126 0.000 2.382 365 A HA 0.487 4.807 4.320 -0.001 0.000 0.228 365 A C 0.952 178.484 177.584 -0.086 0.000 1.217 365 A CA 0.545 52.536 52.037 -0.075 0.000 0.923 365 A CB 0.296 19.288 19.000 -0.013 0.000 0.979 365 A HN 0.233 nan 8.150 nan 0.000 0.515 366 G N -0.364 108.305 108.800 -0.219 0.000 2.829 366 G HA2 -0.140 3.820 3.960 -0.001 0.000 0.628 366 G HA3 -0.140 3.820 3.960 -0.001 0.000 0.628 366 G C -1.608 173.331 174.900 0.064 0.000 1.412 366 G CA -0.269 44.698 45.100 -0.222 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 2.013 179.470 177.300 0.261 0.000 1.144 367 P CA 1.574 64.924 63.100 0.416 0.000 0.783 367 P CB 0.048 31.930 31.700 0.304 0.000 0.771 368 S N -0.645 115.163 115.700 0.180 0.000 2.374 368 S HA -0.217 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 1.121 59.425 58.200 0.172 0.000 1.024 368 S CB -1.038 62.226 63.200 0.106 0.000 0.861 368 S HN 0.048 nan 8.310 nan 0.000 0.456 369 I N 0.940 121.604 120.570 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 1.612 62.991 61.300 0.133 0.000 1.314 369 I CB -0.594 37.496 38.000 0.150 0.000 1.022 369 I HN 0.230 nan 8.210 nan 0.000 0.408 370 V N -0.494 119.526 119.914 0.176 0.000 2.951 370 V HA -0.191 3.929 4.120 -0.001 0.000 0.255 370 V C 2.450 178.584 176.094 0.067 0.000 1.088 370 V CA 1.647 64.022 62.300 0.126 0.000 1.109 370 V CB -0.885 31.037 31.823 0.166 0.000 0.724 370 V HN 0.724 nan 8.190 nan 0.000 0.471 371 H N 1.498 120.602 119.070 0.055 0.000 2.457 371 H HA -0.014 4.542 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 1.542 57.611 56.048 0.035 0.000 1.309 371 H CB -0.165 29.626 29.762 0.049 0.000 1.382 371 H HN 0.584 nan 8.280 nan 0.000 0.535 372 R N 0.000 120.336 120.500 -0.273 0.000 2.786 372 R HA 0.000 4.340 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