REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1o18_1_2 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 1.386 121.565 120.200 -0.035 0.000 2.196 2 E HA -0.235 4.114 4.350 -0.001 0.000 0.222 2 E C 1.030 177.577 176.600 -0.089 0.000 1.072 2 E CA 2.708 59.070 56.400 -0.062 0.000 0.902 2 E CB -0.204 29.462 29.700 -0.056 0.000 0.780 2 E HN 0.668 nan 8.360 nan 0.000 0.467 3 D N -2.156 118.207 120.400 -0.061 0.000 2.520 3 D HA 0.013 4.653 4.640 -0.001 0.000 0.223 3 D C 1.303 177.615 176.300 0.020 0.000 1.186 3 D CA 0.139 54.100 54.000 -0.064 0.000 0.821 3 D CB -0.487 40.226 40.800 -0.144 0.000 1.072 3 D HN 0.201 nan 8.370 nan 0.000 0.518 4 E N 1.359 121.581 120.200 0.037 0.000 2.085 4 E HA -0.227 4.122 4.350 -0.001 0.000 0.194 4 E C 1.353 178.000 176.600 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 -1.973 112.614 114.554 0.056 0.000 2.851 5 T HA -0.035 4.315 4.350 -0.001 0.000 0.262 5 T C 1.971 176.766 174.700 0.159 0.000 1.043 5 T CA 1.445 63.583 62.100 0.063 0.000 1.140 5 T CB -0.628 68.242 68.868 0.003 0.000 0.872 5 T HN 0.018 nan 8.240 nan 0.000 0.446 6 T N 2.221 116.858 114.554 0.139 0.000 3.035 6 T HA 0.385 4.735 4.350 -0.001 0.000 0.268 6 T C 1.032 175.914 174.700 0.304 0.000 1.109 6 T CA 0.506 62.735 62.100 0.214 0.000 1.119 6 T CB -0.460 68.356 68.868 -0.086 0.000 0.900 6 T HN 0.682 nan 8.240 nan 0.000 0.503 7 A N 1.748 124.689 122.820 0.202 0.000 2.409 7 A HA 0.579 4.898 4.320 -0.001 0.000 0.262 7 A C 0.059 177.756 177.584 0.188 0.000 1.113 7 A CA -0.396 51.742 52.037 0.168 0.000 0.790 7 A CB 0.035 19.191 19.000 0.259 0.000 1.046 7 A HN 0.449 nan 8.150 nan 0.000 0.496 8 L N 2.373 123.656 121.223 0.099 0.000 2.344 8 L HA 0.634 4.974 4.340 -0.001 0.000 0.272 8 L C -0.659 176.216 176.870 0.009 0.000 1.035 8 L CA -0.899 53.927 54.840 -0.023 0.000 0.807 8 L CB 1.703 43.706 42.059 -0.093 0.000 1.237 8 L HN 0.388 nan 8.230 nan 0.000 0.442 9 V N 1.278 121.184 119.914 -0.014 0.000 2.482 9 V HA 0.239 4.359 4.120 -0.001 0.000 0.295 9 V C -0.811 175.362 176.094 0.131 0.000 1.026 9 V CA -0.548 61.707 62.300 -0.076 0.000 0.856 9 V CB 1.909 33.408 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 0.089 0.000 2.316 10 C HA 0.653 5.112 4.460 -0.001 0.000 0.324 10 C C -0.522 174.557 174.990 0.148 0.000 1.226 10 C CA -0.459 58.645 59.018 0.143 0.000 1.450 10 C CB 0.263 28.039 27.740 0.059 0.000 2.123 10 C HN 0.951 nan 8.230 nan 0.000 0.454 11 D N 4.809 125.340 120.400 0.218 0.000 2.412 11 D HA 0.269 4.908 4.640 -0.001 0.000 0.224 11 D C -0.292 176.059 176.300 0.084 0.000 1.093 11 D CA 0.097 54.196 54.000 0.165 0.000 0.850 11 D CB 0.540 41.492 40.800 0.254 0.000 1.046 11 D HN 0.627 nan 8.370 nan 0.000 0.507 12 N N 2.899 121.646 118.700 0.077 0.000 2.408 12 N HA 0.430 5.169 4.740 -0.001 0.000 0.257 12 N C 0.178 175.684 175.510 -0.007 0.000 1.064 12 N CA -0.228 52.832 53.050 0.017 0.000 0.952 12 N CB 1.797 40.321 38.487 0.062 0.000 1.093 12 N HN 0.458 nan 8.380 nan 0.000 0.490 13 G N 0.050 108.821 108.800 -0.049 0.000 2.644 13 G HA2 0.265 4.224 3.960 -0.001 0.000 0.307 13 G HA3 0.265 4.224 3.960 -0.001 0.000 0.307 13 G C 0.484 175.362 174.900 -0.037 0.000 1.250 13 G CA -0.420 44.665 45.100 -0.025 0.000 0.996 13 G HN 0.382 nan 8.290 nan 0.000 0.489 14 S N -0.822 114.872 115.700 -0.009 0.000 2.406 14 S HA 0.008 4.478 4.470 -0.001 0.000 0.228 14 S C 2.062 176.698 174.600 0.060 0.000 1.020 14 S CA 1.431 59.629 58.200 -0.002 0.000 0.965 14 S CB 0.055 63.237 63.200 -0.030 0.000 0.798 14 S HN 0.804 nan 8.310 nan 0.000 0.488 15 G N 0.068 108.894 108.800 0.044 0.000 2.828 15 G HA2 0.363 4.322 3.960 -0.001 0.000 0.201 15 G HA3 0.363 4.322 3.960 -0.001 0.000 0.201 15 G C 0.023 174.930 174.900 0.012 0.000 1.102 15 G CA 0.017 45.171 45.100 0.090 0.000 0.815 15 G HN 0.195 nan 8.290 nan 0.000 0.590 16 L N 1.211 122.410 121.223 -0.040 0.000 2.354 16 L HA 0.639 4.979 4.340 -0.001 0.000 0.269 16 L C -0.356 176.390 176.870 -0.207 0.000 1.005 16 L CA -1.166 53.606 54.840 -0.112 0.000 0.819 16 L CB 1.815 43.844 42.059 -0.050 0.000 1.311 16 L HN -0.125 nan 8.230 nan 0.000 0.423 17 V N 2.173 121.826 119.914 -0.435 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 -0.343 0.000 1.045 17 V CA -0.820 61.192 62.300 -0.481 0.000 0.945 17 V CB 1.799 33.048 31.823 -0.957 0.000 0.993 17 V HN 0.598 nan 8.190 nan 0.000 0.464 18 K N 2.947 123.246 120.400 -0.167 0.000 2.323 18 K HA 0.879 5.199 4.320 -0.001 0.000 0.259 18 K C -0.480 176.037 176.600 -0.138 0.000 0.947 18 K CA -0.057 56.096 56.287 -0.224 0.000 0.819 18 K CB 1.974 34.369 32.500 -0.175 0.000 1.109 18 K HN 0.954 nan 8.250 nan 0.000 0.429 19 A N 1.094 123.766 122.820 -0.247 0.000 2.593 19 A HA 0.960 5.280 4.320 -0.001 0.000 0.290 19 A C -0.581 176.943 177.584 -0.101 0.000 1.126 19 A CA -0.204 51.846 52.037 0.022 0.000 0.695 19 A CB 1.685 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 -1.323 107.493 108.800 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 -1.666 173.146 174.900 -0.148 0.000 1.308 20 G CA -0.751 44.316 45.100 -0.054 0.000 0.892 20 G HN 0.898 nan 8.290 nan 0.000 0.504 21 F N 1.371 121.521 119.950 0.334 0.000 2.443 21 F HA 0.699 5.226 4.527 -0.001 0.000 0.335 21 F C 1.014 176.931 175.800 0.194 0.000 1.104 21 F CA -0.043 58.082 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 1.986 124.930 122.820 0.208 0.000 2.520 22 A HA 0.462 4.782 4.320 -0.001 0.000 0.245 22 A C 1.121 178.788 177.584 0.139 0.000 1.072 22 A CA 0.934 53.004 52.037 0.055 0.000 0.761 22 A CB -0.674 18.356 19.000 0.049 0.000 1.004 22 A HN 1.433 nan 8.150 nan 0.000 0.499 23 G N 2.205 111.061 108.800 0.094 0.000 2.659 23 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.202 23 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.202 23 G C 0.043 175.035 174.900 0.154 0.000 1.186 23 G CA 0.118 45.286 45.100 0.113 0.000 0.783 23 G HN 0.764 nan 8.290 nan 0.000 0.521 24 D N 1.415 121.968 120.400 0.254 0.000 2.364 24 D HA 0.250 4.890 4.640 -0.001 0.000 0.236 24 D C 0.594 177.075 176.300 0.301 0.000 1.221 24 D CA 0.160 54.324 54.000 0.273 0.000 0.891 24 D CB 0.644 41.651 40.800 0.344 0.000 1.190 24 D HN 0.291 nan 8.370 nan 0.000 0.449 25 D N -0.794 119.735 120.400 0.214 0.000 2.333 25 D HA 0.176 4.815 4.640 -0.001 0.000 0.208 25 D C 0.180 176.619 176.300 0.232 0.000 0.984 25 D CA 0.489 54.606 54.000 0.196 0.000 0.873 25 D CB 0.684 41.552 40.800 0.114 0.000 0.935 25 D HN 0.355 nan 8.370 nan 0.000 0.521 26 A N 1.030 123.924 122.820 0.123 0.000 2.606 26 A HA 0.504 4.824 4.320 -0.001 0.000 0.293 26 A C -2.713 174.418 177.584 -0.755 0.000 1.082 26 A CA -1.178 50.748 52.037 -0.186 0.000 0.685 26 A CB 1.556 20.480 19.000 -0.126 0.000 1.284 26 A HN -0.245 nan 8.150 nan 0.000 0.408 27 P HA 0.109 nan 4.420 nan 0.000 0.264 27 P C 0.172 177.046 177.300 -0.709 0.000 1.193 27 P CA 0.105 62.270 63.100 -1.558 0.000 0.763 27 P CB 0.892 31.634 31.700 -1.597 0.000 0.810 28 R N 3.300 123.531 120.500 -0.448 0.000 2.148 28 R HA 0.111 4.451 4.340 -0.001 0.000 0.223 28 R C 0.396 176.606 176.300 -0.149 0.000 1.088 28 R CA 1.093 57.091 56.100 -0.171 0.000 0.985 28 R CB -0.305 30.000 30.300 0.009 0.000 0.880 28 R HN 0.620 nan 8.270 nan 0.000 0.451 29 A N -0.448 122.260 122.820 -0.187 0.000 2.381 29 A HA 0.635 4.955 4.320 -0.001 0.000 0.299 29 A C -1.544 176.040 177.584 -0.001 0.000 1.049 29 A CA -0.686 51.338 52.037 -0.021 0.000 0.715 29 A CB 1.913 20.966 19.000 0.087 0.000 1.222 29 A HN -0.032 nan 8.150 nan 0.000 0.428 30 V N 2.729 122.709 119.914 0.110 0.000 2.623 30 V HA 0.816 4.936 4.120 -0.001 0.000 0.304 30 V C -0.967 175.295 176.094 0.280 0.000 1.054 30 V CA -0.483 61.854 62.300 0.061 0.000 0.882 30 V CB 0.858 32.666 31.823 -0.024 0.000 1.002 30 V HN 1.174 nan 8.190 nan 0.000 0.424 31 F N 3.587 123.520 119.950 -0.029 0.000 2.725 31 F HA 0.826 5.352 4.527 -0.001 0.000 0.309 31 F C -3.136 172.645 175.800 -0.030 0.000 1.132 31 F CA -2.419 55.571 58.000 -0.017 0.000 0.957 31 F CB 1.336 40.339 39.000 0.005 0.000 1.286 31 F HN 0.317 nan 8.300 nan 0.000 0.440 32 P HA 0.021 nan 4.420 nan 0.000 0.269 32 P C -0.258 176.998 177.300 -0.074 0.000 1.209 32 P CA 0.016 63.110 63.100 -0.009 0.000 0.776 32 P CB 1.408 33.098 31.700 -0.018 0.000 0.876 33 S N 2.337 117.929 115.700 -0.180 0.000 3.548 33 S HA 0.262 4.732 4.470 -0.001 0.000 0.195 33 S C 0.330 174.722 174.600 -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 0.361 120.734 120.570 -0.328 0.000 2.957 34 I HA 0.671 4.840 4.170 -0.001 0.000 0.310 34 I C -0.478 175.507 176.117 -0.221 0.000 1.063 34 I CA -1.278 59.779 61.300 -0.406 0.000 1.033 34 I CB 1.440 39.176 38.000 -0.440 0.000 1.230 34 I HN -0.172 nan 8.210 nan 0.000 0.447 35 V N 1.555 121.359 119.914 -0.184 0.000 2.532 35 V HA 0.627 4.746 4.120 -0.001 0.000 0.294 35 V C 0.209 176.259 176.094 -0.072 0.000 1.036 35 V CA -0.439 61.798 62.300 -0.105 0.000 0.876 35 V CB 1.745 33.512 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 -0.826 174.111 174.900 0.062 0.000 1.127 36 G CA -0.679 44.429 45.100 0.014 0.000 0.885 36 G HN 0.498 nan 8.290 nan 0.000 0.477 37 R N 2.275 122.797 120.500 0.037 0.000 2.435 37 R HA 0.437 4.777 4.340 -0.001 0.000 0.308 37 R C -2.453 173.868 176.300 0.036 0.000 0.975 37 R CA -2.336 53.785 56.100 0.035 0.000 0.867 37 R CB 1.889 32.189 30.300 0.001 0.000 1.171 37 R HN 0.344 nan 8.270 nan 0.000 0.470 38 P HA -0.018 nan 4.420 nan 0.000 0.262 38 P C -0.238 177.049 177.300 -0.022 0.000 1.199 38 P CA 0.123 63.253 63.100 0.051 0.000 0.763 38 P CB 0.775 32.538 31.700 0.105 0.000 0.790 39 R N 2.027 122.483 120.500 -0.073 0.000 2.241 39 R HA -0.069 4.270 4.340 -0.001 0.000 0.224 39 R C 0.240 176.231 176.300 -0.516 0.000 1.101 39 R CA 1.053 56.993 56.100 -0.266 0.000 0.995 39 R CB -0.369 29.739 30.300 -0.320 0.000 0.870 39 R HN 0.713 nan 8.270 nan 0.000 0.463 40 H N -1.137 117.943 119.070 0.017 0.000 2.928 40 H HA 0.237 4.793 4.556 -0.000 0.000 0.371 40 H C -0.647 174.693 175.328 0.019 0.000 1.186 40 H CA -0.888 55.169 56.048 0.015 0.000 1.134 40 H CB 1.191 30.959 29.762 0.010 0.000 1.824 40 H HN -0.242 nan 8.280 nan 0.000 0.554 41 Q N 1.113 120.999 119.800 0.143 0.000 2.261 41 Q HA 0.587 4.926 4.340 -0.001 0.000 0.252 41 Q C 0.275 176.322 176.000 0.078 0.000 0.915 41 Q CA -0.095 55.759 55.803 0.086 0.000 0.915 41 Q CB 1.702 30.474 28.738 0.057 0.000 1.204 41 Q HN 0.975 nan 8.270 nan 0.000 0.421 42 G N -0.267 108.571 108.800 0.064 0.000 2.324 42 G HA2 0.400 4.360 3.960 -0.001 0.000 0.293 42 G HA3 0.400 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 -0.125 45.006 45.100 0.051 0.000 0.853 42 G HN 0.652 nan 8.290 nan 0.000 0.535 43 V N -2.785 117.157 119.914 0.047 0.000 3.130 43 V HA 0.901 5.021 4.120 -0.001 0.000 0.310 43 V C 0.018 176.142 176.094 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 1.479 121.116 119.600 0.061 0.000 2.291 44 M HA 0.459 4.938 4.480 -0.001 0.000 0.324 44 M C -0.039 176.282 176.300 0.035 0.000 1.148 44 M CA -0.653 54.675 55.300 0.047 0.000 1.104 44 M CB 1.332 33.968 32.600 0.060 0.000 1.483 44 M HN 0.580 nan 8.290 nan 0.000 0.467 45 V N 2.509 122.438 119.914 0.025 0.000 2.434 45 V HA 0.258 4.378 4.120 -0.001 0.000 0.281 45 V C 1.293 177.400 176.094 0.021 0.000 1.005 45 V CA 1.684 63.996 62.300 0.020 0.000 1.089 45 V CB -0.345 31.487 31.823 0.014 0.000 0.978 45 V HN 1.179 nan 8.190 nan 0.000 0.474 46 G N 4.473 113.285 108.800 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 0.205 45.316 45.100 0.018 0.000 0.623 46 G HN 0.531 nan 8.290 nan 0.000 0.514 47 M N 1.001 120.617 119.600 0.027 0.000 2.494 47 M HA 0.682 5.161 4.480 -0.001 0.000 0.300 47 M C 1.099 177.412 176.300 0.021 0.000 1.189 47 M CA 0.495 55.812 55.300 0.027 0.000 0.982 47 M CB 1.422 34.050 32.600 0.045 0.000 1.534 47 M HN 0.382 nan 8.290 nan 0.000 0.488 48 G N -0.102 108.705 108.800 0.011 0.000 2.522 48 G HA2 0.320 4.280 3.960 -0.001 0.000 0.304 48 G HA3 0.320 4.280 3.960 -0.001 0.000 0.304 48 G C -0.815 174.088 174.900 0.003 0.000 1.210 48 G CA -0.609 44.494 45.100 0.004 0.000 0.960 48 G HN 0.546 nan 8.290 nan 0.000 0.497 49 Q N 0.207 120.008 119.800 0.001 0.000 2.286 49 Q HA 0.071 4.411 4.340 -0.001 0.000 0.290 49 Q C -0.227 175.751 176.000 -0.037 0.000 1.049 49 Q CA 0.815 56.617 55.803 -0.001 0.000 0.923 49 Q CB 0.866 29.604 28.738 0.000 0.000 1.183 49 Q HN 0.269 nan 8.270 nan 0.000 0.383 50 K N 2.702 123.070 120.400 -0.054 0.000 2.345 50 K HA 0.089 4.409 4.320 -0.001 0.000 0.255 50 K C 0.433 176.958 176.600 -0.125 0.000 0.934 50 K CA -0.320 55.866 56.287 -0.167 0.000 0.801 50 K CB 1.309 33.586 32.500 -0.372 0.000 1.137 50 K HN 0.614 nan 8.250 nan 0.000 0.424 51 D N 0.409 120.726 120.400 -0.138 0.000 2.289 51 D HA -0.045 4.595 4.640 -0.001 0.000 0.207 51 D C 0.273 176.521 176.300 -0.086 0.000 0.966 51 D CA 0.347 54.296 54.000 -0.085 0.000 0.868 51 D CB 0.638 41.394 40.800 -0.074 0.000 0.943 51 D HN 0.185 nan 8.370 nan 0.000 0.514 52 S N -1.772 113.818 115.700 -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 -0.263 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 0.112 nan 8.310 nan 0.000 0.462 53 Y N 0.491 120.749 120.300 -0.071 0.000 2.524 53 Y HA 0.724 5.273 4.550 -0.001 0.000 0.347 53 Y C -0.549 175.265 175.900 -0.143 0.000 1.005 53 Y CA -0.553 57.492 58.100 -0.092 0.000 1.025 53 Y CB 2.162 40.577 38.460 -0.074 0.000 1.275 53 Y HN 0.506 nan 8.280 nan 0.000 0.460 54 V N 1.874 121.753 119.914 -0.058 0.000 2.841 54 V HA 0.797 4.916 4.120 -0.001 0.000 0.310 54 V C 0.318 176.245 176.094 -0.277 0.000 1.090 54 V CA -0.254 61.913 62.300 -0.222 0.000 0.930 54 V CB 1.318 32.913 31.823 -0.380 0.000 1.014 54 V HN 1.105 nan 8.190 nan 0.000 0.425 55 G N 3.937 112.671 108.800 -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 0.366 175.262 174.900 -0.008 0.000 1.159 55 G CA 0.950 46.076 45.100 0.045 0.000 0.969 55 G HN 0.754 nan 8.290 nan 0.000 0.554 56 D N 0.580 120.979 120.400 -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 55.311 54.000 -0.005 0.000 0.835 56 D CB -0.029 40.776 40.800 0.008 0.000 0.966 56 D HN 0.523 nan 8.370 nan 0.000 0.476 57 E N 0.159 120.343 120.200 -0.025 0.000 2.204 57 E HA -0.138 4.211 4.350 -0.001 0.000 0.195 57 E C 1.980 178.491 176.600 -0.148 0.000 0.990 57 E CA 0.644 57.020 56.400 -0.040 0.000 0.821 57 E CB 0.011 29.782 29.700 0.119 0.000 0.750 57 E HN 0.287 nan 8.360 nan 0.000 0.477 58 A N 0.598 123.368 122.820 -0.085 0.000 1.970 58 A HA -0.169 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 1.044 53.014 52.037 -0.112 0.000 0.645 58 A CB -0.158 18.801 19.000 -0.068 0.000 0.816 58 A HN 0.070 nan 8.150 nan 0.000 0.447 59 Q N 0.787 120.533 119.800 -0.089 0.000 2.049 59 Q HA -0.116 4.224 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 2.427 58.189 55.803 -0.067 0.000 0.833 59 Q CB -0.481 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 -0.346 115.308 115.700 -0.078 0.000 2.399 60 S HA -0.122 4.347 4.470 -0.001 0.000 0.231 60 S C 1.261 175.797 174.600 -0.106 0.000 1.022 60 S CA 1.154 59.308 58.200 -0.076 0.000 0.983 60 S CB -0.203 62.956 63.200 -0.068 0.000 0.803 60 S HN 0.319 nan 8.310 nan 0.000 0.480 61 K N 1.251 121.548 120.400 -0.172 0.000 2.570 61 K HA 0.232 4.552 4.320 -0.001 0.000 0.210 61 K C 1.689 178.197 176.600 -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 0.538 nan 8.250 nan 0.000 0.480 62 R N -0.329 120.112 120.500 -0.099 0.000 2.152 62 R HA -0.070 4.270 4.340 -0.001 0.000 0.232 62 R C 1.803 178.080 176.300 -0.038 0.000 1.117 62 R CA 1.496 57.556 56.100 -0.067 0.000 0.981 62 R CB -0.616 29.660 30.300 -0.041 0.000 0.870 62 R HN 0.132 nan 8.270 nan 0.000 0.451 63 G N 2.456 111.237 108.800 -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 0.929 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 -0.150 175.985 176.117 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 0.588 121.806 121.223 -0.008 0.000 2.309 65 L HA 0.643 4.982 4.340 -0.001 0.000 0.261 65 L C -0.281 176.580 176.870 -0.015 0.000 1.021 65 L CA -0.849 53.985 54.840 -0.010 0.000 0.823 65 L CB 2.033 44.080 42.059 -0.020 0.000 1.366 65 L HN 0.034 nan 8.230 nan 0.000 0.423 66 T N -0.162 114.384 114.554 -0.014 0.000 2.756 66 T HA 0.560 4.909 4.350 -0.001 0.000 0.290 66 T C -0.228 174.464 174.700 -0.014 0.000 0.985 66 T CA -0.633 61.459 62.100 -0.013 0.000 0.955 66 T CB 0.686 69.543 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 0.438 177.301 176.870 -0.013 0.000 1.115 67 L CA -0.323 54.496 54.840 -0.035 0.000 0.820 67 L CB 0.844 42.884 42.059 -0.032 0.000 1.135 67 L HN 0.654 nan 8.230 nan 0.000 0.445 68 K N 2.973 123.333 120.400 -0.067 0.000 2.501 68 K HA 0.381 4.701 4.320 -0.001 0.000 0.252 68 K C -1.610 174.936 176.600 -0.090 0.000 0.934 68 K CA -0.652 55.627 56.287 -0.013 0.000 0.797 68 K CB 2.254 34.741 32.500 -0.022 0.000 1.270 68 K HN 0.218 nan 8.250 nan 0.000 0.431 69 Y N 2.228 122.473 120.300 -0.091 0.000 2.518 69 Y HA 0.173 4.723 4.550 -0.001 0.000 0.344 69 Y C -1.666 174.146 175.900 -0.148 0.000 0.982 69 Y CA -1.912 56.118 58.100 -0.117 0.000 1.234 69 Y CB 0.926 39.315 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 64.428 63.100 -0.176 0.000 0.795 70 P CB 0.413 31.956 31.700 -0.262 0.000 0.775 71 I N 0.199 120.688 120.570 -0.135 0.000 2.405 71 I HA 0.165 4.335 4.170 -0.001 0.000 0.280 71 I C 0.254 176.306 176.117 -0.108 0.000 1.027 71 I CA -0.569 60.648 61.300 -0.138 0.000 1.161 71 I CB 1.249 39.172 38.000 -0.128 0.000 1.300 71 I HN -0.213 nan 8.210 nan 0.000 0.463 72 E N 6.022 126.148 120.200 -0.123 0.000 2.081 72 E HA 0.184 4.534 4.350 -0.001 0.000 0.281 72 E C -0.397 176.136 176.600 -0.111 0.000 0.986 72 E CA -0.400 55.888 56.400 -0.187 0.000 0.796 72 E CB 0.531 30.145 29.700 -0.144 0.000 1.085 72 E HN 0.466 nan 8.360 nan 0.000 0.398 73 H N 2.234 121.274 119.070 -0.050 0.000 2.839 73 H HA -0.219 4.336 4.556 -0.001 0.000 0.298 73 H C 1.080 176.410 175.328 0.003 0.000 1.224 73 H CA 1.101 57.128 56.048 -0.036 0.000 1.144 73 H CB -1.418 28.318 29.762 -0.042 0.000 1.372 73 H HN 0.999 nan 8.280 nan 0.000 0.408 74 G N -1.160 107.684 108.800 0.072 0.000 2.253 74 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.251 74 G HA3 -0.313 3.647 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 0.276 45.419 45.100 0.072 0.000 0.621 74 G HN 0.392 nan 8.290 nan 0.000 0.524 75 I N 1.629 122.218 120.570 0.032 0.000 2.385 75 I HA 0.440 4.610 4.170 -0.001 0.000 0.294 75 I C 0.981 177.040 176.117 -0.097 0.000 0.988 75 I CA -1.600 59.703 61.300 0.005 0.000 1.265 75 I CB 1.258 39.285 38.000 0.046 0.000 1.388 75 I HN 0.048 nan 8.210 nan 0.000 0.480 76 I N 5.638 126.086 120.570 -0.203 0.000 2.436 76 I HA 0.024 4.193 4.170 -0.001 0.000 0.289 76 I C 1.313 177.141 176.117 -0.482 0.000 1.083 76 I CA 0.408 61.414 61.300 -0.491 0.000 1.372 76 I CB 0.523 37.940 38.000 -0.971 0.000 1.408 76 I HN 0.621 nan 8.210 nan 0.000 0.516 77 T N 3.559 117.894 114.554 -0.366 0.000 3.039 77 T HA 0.039 4.389 4.350 -0.001 0.000 0.250 77 T C 0.602 175.148 174.700 -0.256 0.000 1.052 77 T CA 0.505 62.472 62.100 -0.223 0.000 1.125 77 T CB -0.065 68.728 68.868 -0.125 0.000 0.908 77 T HN 0.453 nan 8.240 nan 0.000 0.473 78 N N -0.162 118.335 118.700 -0.338 0.000 2.483 78 N HA 0.229 4.968 4.740 -0.001 0.000 0.267 78 N C -0.597 174.732 175.510 -0.301 0.000 0.998 78 N CA -0.697 52.220 53.050 -0.221 0.000 0.918 78 N CB 0.742 39.162 38.487 -0.112 0.000 1.215 78 N HN 0.123 nan 8.380 nan 0.000 0.500 79 W N 1.352 122.646 121.300 -0.010 0.000 2.584 79 W HA 0.034 4.694 4.660 -0.001 0.000 0.264 79 W C 1.976 178.500 176.519 0.008 0.000 1.264 79 W CA 0.107 57.454 57.345 0.004 0.000 1.306 79 W CB 0.233 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 0.620 121.114 120.400 0.157 0.000 2.091 80 D HA -0.181 4.459 4.640 -0.001 0.000 0.199 80 D C 1.075 177.399 176.300 0.039 0.000 0.980 80 D CA 1.531 55.592 54.000 0.102 0.000 0.831 80 D CB -0.208 40.636 40.800 0.073 0.000 0.987 80 D HN -0.007 nan 8.370 nan 0.000 0.460 81 D N -0.011 120.376 120.400 -0.023 0.000 2.264 81 D HA -0.105 4.534 4.640 -0.001 0.000 0.208 81 D C 1.896 178.104 176.300 -0.153 0.000 0.966 81 D CA 0.486 54.440 54.000 -0.077 0.000 0.864 81 D CB -0.179 40.561 40.800 -0.100 0.000 0.933 81 D HN 0.274 nan 8.370 nan 0.000 0.499 82 M N 0.470 119.930 119.600 -0.234 0.000 2.160 82 M HA -0.047 4.433 4.480 -0.001 0.000 0.264 82 M C 1.878 177.929 176.300 -0.416 0.000 1.073 82 M CA 1.322 56.321 55.300 -0.502 0.000 1.142 82 M CB -0.147 32.028 32.600 -0.708 0.000 1.358 82 M HN -0.101 nan 8.290 nan 0.000 0.422 83 E N -0.232 119.971 120.200 0.004 0.000 2.160 83 E HA -0.259 4.091 4.350 -0.001 0.000 0.195 83 E C 1.852 178.692 176.600 0.399 0.000 0.991 83 E CA 1.354 58.012 56.400 0.431 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 0.198 120.698 120.400 0.165 0.000 2.002 84 K HA -0.120 4.200 4.320 -0.001 0.000 0.209 84 K C 2.210 178.904 176.600 0.157 0.000 1.048 84 K CA 1.610 57.982 56.287 0.142 0.000 0.930 84 K CB -0.126 32.388 32.500 0.024 0.000 0.714 84 K HN 0.235 nan 8.250 nan 0.000 0.438 85 I N -0.306 120.262 120.570 -0.004 0.000 2.286 85 I HA -0.286 3.883 4.170 -0.001 0.000 0.248 85 I C 2.082 178.250 176.117 0.085 0.000 1.115 85 I CA 0.951 62.256 61.300 0.009 0.000 1.392 85 I CB -0.320 37.564 38.000 -0.194 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 -0.203 4.457 4.660 -0.000 0.000 0.309 86 W C 2.680 178.952 176.519 -0.410 0.000 1.206 86 W CA 1.622 58.759 57.345 -0.346 0.000 1.284 86 W CB -1.379 27.868 29.460 -0.355 0.000 1.145 86 W HN 0.320 nan 8.180 nan 0.000 0.502 87 H N -1.399 117.873 119.070 0.338 0.000 2.319 87 H HA -0.266 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 2.698 59.061 56.048 0.525 0.000 1.285 87 H CB -0.445 29.672 29.762 0.592 0.000 1.368 87 H HN 0.061 nan 8.280 nan 0.000 0.495 88 H N -0.638 118.657 119.070 0.374 0.000 2.352 88 H HA -0.118 4.437 4.556 -0.001 0.000 0.299 88 H C 2.049 177.420 175.328 0.073 0.000 1.097 88 H CA 2.340 58.516 56.048 0.213 0.000 1.311 88 H CB -0.290 29.548 29.762 0.128 0.000 1.377 88 H HN 0.415 nan 8.280 nan 0.000 0.504 89 T N 0.080 114.650 114.554 0.027 0.000 2.737 89 T HA -0.124 4.226 4.350 -0.001 0.000 0.265 89 T C 1.656 176.246 174.700 -0.184 0.000 1.038 89 T CA 1.483 63.545 62.100 -0.062 0.000 1.144 89 T CB -0.464 68.350 68.868 -0.089 0.000 0.866 89 T HN 0.172 nan 8.240 nan 0.000 0.434 90 F N 0.469 120.306 119.950 -0.189 0.000 2.060 90 F HA 0.087 4.613 4.527 -0.001 0.000 0.295 90 F C 2.246 177.840 175.800 -0.344 0.000 1.120 90 F CA 0.394 58.157 58.000 -0.395 0.000 1.205 90 F CB -1.270 37.299 39.000 -0.719 0.000 0.986 90 F HN 0.134 nan 8.300 nan 0.000 0.470 91 Y N -0.100 120.227 120.300 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 1.264 59.355 58.100 -0.015 0.000 1.201 91 Y CB -0.869 37.559 38.460 -0.053 0.000 1.011 91 Y HN 0.144 nan 8.280 nan 0.000 0.545 92 N N -1.275 117.416 118.700 -0.015 0.000 2.571 92 N HA -0.050 4.690 4.740 -0.001 0.000 0.195 92 N C 1.515 176.892 175.510 -0.222 0.000 1.040 92 N CA 0.406 53.365 53.050 -0.151 0.000 0.890 92 N CB 0.080 38.370 38.487 -0.329 0.000 1.233 92 N HN 0.012 nan 8.380 nan 0.000 0.435 93 E N 1.257 121.243 120.200 -0.358 0.000 2.015 93 E HA -0.012 4.337 4.350 -0.001 0.000 0.191 93 E C 1.800 178.341 176.600 -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 0.365 nan 8.360 nan 0.000 0.447 94 L N -0.281 120.904 121.223 -0.064 0.000 2.529 94 L HA 0.190 4.530 4.340 -0.001 0.000 0.223 94 L C 0.558 177.472 176.870 0.074 0.000 1.113 94 L CA 0.001 54.849 54.840 0.014 0.000 0.861 94 L CB -0.011 41.988 42.059 -0.099 0.000 1.012 94 L HN 0.060 nan 8.230 nan 0.000 0.461 95 R N -0.083 120.434 120.500 0.030 0.000 3.758 95 R HA -0.152 4.188 4.340 -0.001 0.000 0.299 95 R C -0.029 176.312 176.300 0.068 0.000 1.182 95 R CA 0.681 56.817 56.100 0.061 0.000 0.809 95 R CB -2.302 28.033 30.300 0.058 0.000 1.249 95 R HN 0.358 nan 8.270 nan 0.000 0.497 96 V N -2.982 116.938 119.914 0.011 0.000 2.973 96 V HA 0.843 4.963 4.120 -0.001 0.000 0.314 96 V C 0.655 176.694 176.094 -0.091 0.000 1.066 96 V CA -0.508 61.773 62.300 -0.032 0.000 1.021 96 V CB 1.885 33.578 31.823 -0.216 0.000 1.076 96 V HN 0.179 nan 8.190 nan 0.000 0.462 97 A N 3.288 126.104 122.820 -0.007 0.000 2.289 97 A HA 0.690 5.009 4.320 -0.001 0.000 0.298 97 A C -1.083 176.411 177.584 -0.149 0.000 1.208 97 A CA -1.575 50.438 52.037 -0.040 0.000 0.845 97 A CB 0.601 19.648 19.000 0.077 0.000 1.125 97 A HN 0.817 nan 8.150 nan 0.000 0.517 98 P HA -0.160 nan 4.420 nan 0.000 0.221 98 P C 0.691 177.838 177.300 -0.256 0.000 1.150 98 P CA 1.038 63.783 63.100 -0.592 0.000 0.800 98 P CB 0.202 31.166 31.700 -1.226 0.000 0.787 99 E N 1.068 121.197 120.200 -0.117 0.000 2.515 99 E HA -0.142 4.208 4.350 -0.001 0.000 0.201 99 E C 1.071 177.636 176.600 -0.058 0.000 1.071 99 E CA 0.715 57.084 56.400 -0.051 0.000 0.880 99 E CB -0.570 29.134 29.700 0.005 0.000 0.828 99 E HN 0.508 nan 8.360 nan 0.000 0.540 100 E N 0.720 120.875 120.200 -0.075 0.000 2.812 100 E HA 0.063 4.412 4.350 -0.001 0.000 0.211 100 E C -0.535 175.853 176.600 -0.354 0.000 0.986 100 E CA -0.389 55.906 56.400 -0.175 0.000 1.119 100 E CB -0.121 29.469 29.700 -0.182 0.000 1.046 100 E HN 0.199 nan 8.360 nan 0.000 0.474 101 H N 1.501 120.468 119.070 -0.172 0.000 2.609 101 H HA 0.407 4.963 4.556 -0.001 0.000 0.344 101 H C -2.580 172.599 175.328 -0.249 0.000 1.040 101 H CA -1.718 54.224 56.048 -0.177 0.000 1.216 101 H CB 2.311 31.980 29.762 -0.155 0.000 1.529 101 H HN 0.035 nan 8.280 nan 0.000 0.519 102 P HA 0.071 nan 4.420 nan 0.000 0.271 102 P C -0.482 176.669 177.300 -0.249 0.000 1.216 102 P CA -0.100 62.706 63.100 -0.491 0.000 0.776 102 P CB 0.742 31.778 31.700 -1.106 0.000 0.881 103 T N 3.561 118.056 114.554 -0.099 0.000 2.833 103 T HA 0.414 4.764 4.350 -0.001 0.000 0.297 103 T C -0.387 174.491 174.700 0.296 0.000 1.015 103 T CA -0.437 61.698 62.100 0.058 0.000 0.963 103 T CB 0.222 69.044 68.868 -0.077 0.000 0.955 103 T HN 0.238 nan 8.240 nan 0.000 0.449 104 L N 5.463 126.881 121.223 0.325 0.000 2.264 104 L HA 0.628 4.968 4.340 -0.001 0.000 0.289 104 L C -1.042 175.887 176.870 0.098 0.000 1.044 104 L CA -0.540 54.457 54.840 0.261 0.000 0.807 104 L CB 0.317 42.431 42.059 0.091 0.000 1.192 104 L HN 0.562 nan 8.230 nan 0.000 0.425 105 L N 3.542 124.815 121.223 0.082 0.000 2.331 105 L HA 0.688 5.028 4.340 -0.001 0.000 0.268 105 L C 0.122 177.016 176.870 0.041 0.000 1.015 105 L CA -0.713 54.151 54.840 0.040 0.000 0.807 105 L CB 2.182 44.243 42.059 0.003 0.000 1.293 105 L HN 0.629 nan 8.230 nan 0.000 0.451 106 T N -2.145 112.445 114.554 0.059 0.000 2.908 106 T HA 0.647 4.996 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 -0.811 61.314 62.100 0.042 0.000 1.010 106 T CB 2.193 71.085 68.868 0.040 0.000 1.068 106 T HN 0.742 nan 8.240 nan 0.000 0.481 107 E N 1.082 121.302 120.200 0.033 0.000 2.393 107 E HA 0.733 5.083 4.350 -0.001 0.000 0.265 107 E C -0.607 175.997 176.600 0.008 0.000 0.941 107 E CA -1.642 54.785 56.400 0.045 0.000 0.801 107 E CB 1.675 31.408 29.700 0.055 0.000 1.313 107 E HN 0.849 nan 8.360 nan 0.000 0.435 108 A N 0.996 123.822 122.820 0.009 0.000 2.287 108 A HA 0.382 4.702 4.320 -0.001 0.000 0.273 108 A C -1.755 175.767 177.584 -0.102 0.000 1.091 108 A CA -1.356 50.655 52.037 -0.043 0.000 0.817 108 A CB -0.149 18.863 19.000 0.019 0.000 1.069 108 A HN 0.631 nan 8.150 nan 0.000 0.492 109 P HA -0.169 nan 4.420 nan 0.000 0.218 109 P C 0.222 177.450 177.300 -0.119 0.000 1.165 109 P CA 1.617 64.553 63.100 -0.273 0.000 0.922 109 P CB 0.031 31.354 31.700 -0.628 0.000 0.794 110 L N -2.401 118.796 121.223 -0.042 0.000 3.100 110 L HA 0.274 4.614 4.340 -0.001 0.000 0.259 110 L C 0.256 177.151 176.870 0.042 0.000 1.316 110 L CA -0.698 54.147 54.840 0.007 0.000 0.992 110 L CB -0.406 41.669 42.059 0.027 0.000 1.390 110 L HN -0.142 nan 8.230 nan 0.000 0.550 111 N N 2.291 121.017 118.700 0.042 0.000 2.440 111 N HA 0.085 4.824 4.740 -0.001 0.000 0.265 111 N C -2.308 173.257 175.510 0.093 0.000 1.239 111 N CA -1.020 52.076 53.050 0.076 0.000 0.909 111 N CB 0.594 39.129 38.487 0.080 0.000 1.066 111 N HN 0.001 nan 8.380 nan 0.000 0.474 112 P HA -0.009 nan 4.420 nan 0.000 0.261 112 P C 0.419 177.760 177.300 0.068 0.000 1.183 112 P CA 0.098 63.249 63.100 0.085 0.000 0.761 112 P CB 0.468 32.222 31.700 0.090 0.000 0.785 113 K N 2.952 123.367 120.400 0.026 0.000 2.144 113 K HA -0.278 4.042 4.320 -0.001 0.000 0.209 113 K C 1.803 178.247 176.600 -0.260 0.000 1.047 113 K CA 2.073 58.266 56.287 -0.157 0.000 0.927 113 K CB -0.571 31.740 32.500 -0.316 0.000 0.716 113 K HN 0.496 nan 8.250 nan 0.000 0.454 114 A N 1.558 124.306 122.820 -0.120 0.000 1.969 114 A HA -0.162 4.157 4.320 -0.001 0.000 0.218 114 A C 1.722 179.282 177.584 -0.039 0.000 1.169 114 A CA 1.595 53.579 52.037 -0.087 0.000 0.635 114 A CB -0.359 18.617 19.000 -0.039 0.000 0.810 114 A HN 0.257 nan 8.150 nan 0.000 0.445 115 N N -0.452 118.295 118.700 0.078 0.000 2.171 115 N HA -0.091 4.648 4.740 -0.001 0.000 0.184 115 N C 1.804 177.432 175.510 0.197 0.000 1.021 115 N CA 1.330 54.520 53.050 0.233 0.000 0.854 115 N CB -0.400 38.330 38.487 0.404 0.000 0.994 115 N HN 0.556 nan 8.380 nan 0.000 0.426 116 R N 1.216 121.807 120.500 0.150 0.000 2.081 116 R HA -0.055 4.285 4.340 -0.001 0.000 0.235 116 R C 1.453 177.818 176.300 0.108 0.000 1.131 116 R CA 1.307 57.500 56.100 0.154 0.000 0.960 116 R CB 0.011 30.430 30.300 0.199 0.000 0.856 116 R HN 0.363 nan 8.270 nan 0.000 0.436 117 E N -0.042 120.186 120.200 0.046 0.000 2.110 117 E HA -0.218 4.132 4.350 -0.001 0.000 0.193 117 E C 1.877 178.467 176.600 -0.015 0.000 0.988 117 E CA 1.053 57.473 56.400 0.034 0.000 0.804 117 E CB 0.040 29.728 29.700 -0.020 0.000 0.745 117 E HN 0.077 nan 8.360 nan 0.000 0.458 118 K N 1.602 121.927 120.400 -0.124 0.000 2.031 118 K HA -0.096 4.223 4.320 -0.001 0.000 0.205 118 K C 2.172 178.675 176.600 -0.162 0.000 1.049 118 K CA 1.372 57.471 56.287 -0.312 0.000 0.939 118 K CB -0.196 31.779 32.500 -0.876 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 -0.038 4.442 4.480 -0.001 0.000 0.263 119 M C 1.021 177.336 176.300 0.026 0.000 1.071 119 M CA 1.663 57.124 55.300 0.269 0.000 1.096 119 M CB -0.474 32.408 32.600 0.471 0.000 1.408 119 M HN -0.111 nan 8.290 nan 0.000 0.463 120 T N 0.666 115.211 114.554 -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 -0.142 0.000 1.043 120 T CA 1.295 63.327 62.100 -0.114 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 0.975 120.758 119.800 -0.029 0.000 2.077 121 Q HA -0.120 4.220 4.340 -0.001 0.000 0.206 121 Q C 2.201 178.225 176.000 0.040 0.000 0.989 121 Q CA 1.646 57.478 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 0.545 nan 8.270 nan 0.000 0.418 122 I N 0.048 120.653 120.570 0.058 0.000 2.500 122 I HA -0.237 3.933 4.170 -0.001 0.000 0.252 122 I C 2.443 178.645 176.117 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 0.321 0.000 1.093 122 I HN 0.184 nan 8.210 nan 0.000 0.430 123 M N -0.054 119.549 119.600 0.006 0.000 2.064 123 M HA -0.154 4.325 4.480 -0.001 0.000 0.260 123 M C 2.365 178.603 176.300 -0.104 0.000 1.073 123 M CA 2.094 57.347 55.300 -0.077 0.000 1.124 123 M CB -1.016 31.323 32.600 -0.436 0.000 1.326 123 M HN 0.116 nan 8.290 nan 0.000 0.410 124 F N 0.595 120.479 119.950 -0.109 0.000 2.163 124 F HA -0.092 4.435 4.527 -0.001 0.000 0.297 124 F C 2.414 178.207 175.800 -0.013 0.000 1.094 124 F CA 1.127 59.049 58.000 -0.130 0.000 1.290 124 F CB -0.706 38.037 39.000 -0.428 0.000 1.017 124 F HN 0.296 nan 8.300 nan 0.000 0.483 125 E N -1.036 119.275 120.200 0.185 0.000 2.250 125 E HA -0.067 4.283 4.350 -0.001 0.000 0.192 125 E C 1.939 178.583 176.600 0.072 0.000 0.986 125 E CA 1.453 57.950 56.400 0.163 0.000 0.849 125 E CB -0.067 29.738 29.700 0.176 0.000 0.797 125 E HN 0.427 nan 8.360 nan 0.000 0.482 126 T N -2.458 112.090 114.554 -0.010 0.000 2.990 126 T HA 0.089 4.438 4.350 -0.001 0.000 0.249 126 T C 1.284 175.850 174.700 -0.224 0.000 1.039 126 T CA -0.108 61.904 62.100 -0.147 0.000 1.036 126 T CB -0.095 68.602 68.868 -0.284 0.000 0.994 126 T HN -0.049 nan 8.240 nan 0.000 0.489 127 F N 1.846 121.855 119.950 0.099 0.000 2.717 127 F HA 0.399 4.926 4.527 -0.001 0.000 0.295 127 F C 1.084 176.868 175.800 -0.027 0.000 1.117 127 F CA -0.645 57.383 58.000 0.046 0.000 1.361 127 F CB -0.451 38.547 39.000 -0.003 0.000 1.112 127 F HN 0.200 nan 8.300 nan 0.000 0.594 128 N N 0.847 119.646 118.700 0.166 0.000 2.738 128 N HA -0.180 4.560 4.740 -0.001 0.000 0.249 128 N C -0.636 174.924 175.510 0.083 0.000 1.047 128 N CA 0.580 53.712 53.050 0.137 0.000 0.707 128 N CB -1.439 37.113 38.487 0.109 0.000 0.937 128 N HN 0.108 nan 8.380 nan 0.000 0.545 129 V N -2.043 117.889 119.914 0.031 0.000 2.881 129 V HA 0.422 4.541 4.120 -0.001 0.000 0.303 129 V C -0.486 175.647 176.094 0.065 0.000 1.070 129 V CA -0.607 61.649 62.300 -0.073 0.000 1.074 129 V CB 0.858 32.538 31.823 -0.239 0.000 1.012 129 V HN 0.131 nan 8.190 nan 0.000 0.482 130 P HA 0.036 nan 4.420 nan 0.000 0.215 130 P C 0.393 177.788 177.300 0.159 0.000 1.153 130 P CA 2.124 65.245 63.100 0.036 0.000 0.853 130 P CB 0.284 31.935 31.700 -0.082 0.000 0.788 131 A N -1.400 121.470 122.820 0.083 0.000 2.612 131 A HA 0.738 5.058 4.320 -0.001 0.000 0.293 131 A C -0.734 176.888 177.584 0.063 0.000 1.075 131 A CA -0.591 51.566 52.037 0.200 0.000 0.680 131 A CB 1.152 20.153 19.000 0.001 0.000 1.279 131 A HN 0.106 nan 8.150 nan 0.000 0.411 132 M N -0.455 119.319 119.600 0.291 0.000 3.079 132 M HA 0.931 5.411 4.480 -0.001 0.000 0.277 132 M C -1.068 175.590 176.300 0.596 0.000 1.317 132 M CA -0.708 54.780 55.300 0.314 0.000 0.793 132 M CB 1.388 33.871 32.600 -0.196 0.000 1.690 132 M HN 1.187 nan 8.290 nan 0.000 0.451 133 Y N -0.829 119.628 120.300 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 -1.095 57.095 58.100 0.150 0.000 1.116 133 Y CB 1.678 40.182 38.460 0.074 0.000 1.335 133 Y HN 0.717 nan 8.280 nan 0.000 0.452 134 V N 5.705 125.377 119.914 -0.404 0.000 2.350 134 V HA 0.819 4.938 4.120 -0.001 0.000 0.285 134 V C 0.031 175.914 176.094 -0.352 0.000 1.014 134 V CA -0.208 61.953 62.300 -0.232 0.000 0.831 134 V CB 0.927 32.667 31.823 -0.138 0.000 1.000 134 V HN 0.901 nan 8.190 nan 0.000 0.433 135 A N 5.771 128.525 122.820 -0.110 0.000 2.293 135 A HA 0.832 5.151 4.320 -0.001 0.000 0.302 135 A C -0.328 177.229 177.584 -0.045 0.000 1.119 135 A CA -0.548 51.462 52.037 -0.045 0.000 0.823 135 A CB 0.539 19.576 19.000 0.061 0.000 1.097 135 A HN 0.757 nan 8.150 nan 0.000 0.491 136 I N 1.222 121.765 120.570 -0.045 0.000 2.472 136 I HA 0.061 4.230 4.170 -0.001 0.000 0.290 136 I C 1.433 177.526 176.117 -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 39.281 38.000 -0.071 0.000 1.417 136 I HN 0.902 nan 8.210 nan 0.000 0.521 137 Q N 4.201 123.976 119.800 -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 -0.273 28.457 28.738 -0.013 0.000 0.902 137 Q HN 0.897 nan 8.270 nan 0.000 0.423 138 A N 0.443 123.234 122.820 -0.048 0.000 1.997 138 A HA -0.197 4.123 4.320 -0.001 0.000 0.221 138 A C 2.331 179.906 177.584 -0.015 0.000 1.172 138 A CA 1.663 53.680 52.037 -0.034 0.000 0.645 138 A CB -0.836 18.126 19.000 -0.064 0.000 0.813 138 A HN 0.244 nan 8.150 nan 0.000 0.454 139 V N -0.216 119.683 119.914 -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 64.165 62.300 -0.007 0.000 1.048 139 V CB -0.653 31.152 31.823 -0.031 0.000 0.666 139 V HN 0.591 nan 8.190 nan 0.000 0.456 140 L N -0.682 120.561 121.223 0.034 0.000 2.156 140 L HA -0.081 4.259 4.340 -0.001 0.000 0.208 140 L C 2.595 179.518 176.870 0.088 0.000 1.095 140 L CA 1.100 55.985 54.840 0.075 0.000 0.770 140 L CB -0.563 41.511 42.059 0.026 0.000 0.914 140 L HN 0.252 nan 8.230 nan 0.000 0.439 141 S N 0.203 115.936 115.700 0.054 0.000 2.368 141 S HA -0.162 4.307 4.470 -0.001 0.000 0.225 141 S C 1.890 176.514 174.600 0.039 0.000 1.030 141 S CA 1.186 59.413 58.200 0.044 0.000 0.999 141 S CB -0.239 62.980 63.200 0.031 0.000 0.844 141 S HN 0.217 nan 8.310 nan 0.000 0.459 142 L N 0.543 121.795 121.223 0.049 0.000 2.012 142 L HA -0.108 4.232 4.340 -0.001 0.000 0.210 142 L C 2.073 178.977 176.870 0.057 0.000 1.073 142 L CA 1.788 56.655 54.840 0.045 0.000 0.748 142 L CB -0.750 41.336 42.059 0.046 0.000 0.891 142 L HN 0.402 nan 8.230 nan 0.000 0.431 143 Y N 0.029 120.309 120.300 -0.034 0.000 2.242 143 Y HA -0.148 4.402 4.550 -0.001 0.000 0.291 143 Y C 2.287 178.165 175.900 -0.037 0.000 1.137 143 Y CA 1.287 59.363 58.100 -0.040 0.000 1.181 143 Y CB -0.586 37.843 38.460 -0.052 0.000 0.989 143 Y HN 0.217 nan 8.280 nan 0.000 0.527 144 A N -0.744 121.961 122.820 -0.191 0.000 2.125 144 A HA -0.108 4.211 4.320 -0.001 0.000 0.219 144 A C 2.120 179.606 177.584 -0.163 0.000 1.156 144 A CA 1.464 53.373 52.037 -0.213 0.000 0.671 144 A CB -1.027 17.938 19.000 -0.057 0.000 0.794 144 A HN 0.483 nan 8.150 nan 0.000 0.459 145 S N -1.821 113.810 115.700 -0.114 0.000 2.622 145 S HA 0.423 4.893 4.470 -0.001 0.000 0.236 145 S C 1.333 175.875 174.600 -0.096 0.000 0.956 145 S CA 0.889 59.041 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 1.789 nan 8.310 nan 0.000 0.468 146 G N 2.388 111.084 108.800 -0.173 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 0.174 45.178 45.100 -0.161 0.000 0.680 146 G HN 0.931 nan 8.290 nan 0.000 0.512 147 R N 0.437 120.915 120.500 -0.036 0.000 2.574 147 R HA 0.667 5.006 4.340 -0.001 0.000 0.266 147 R C 1.116 177.449 176.300 0.056 0.000 1.157 147 R CA 0.599 56.703 56.100 0.006 0.000 1.187 147 R CB 0.348 30.644 30.300 -0.007 0.000 1.179 147 R HN 0.500 nan 8.270 nan 0.000 0.600 148 T N -3.822 110.742 114.554 0.017 0.000 2.975 148 T HA 0.166 4.516 4.350 -0.001 0.000 0.261 148 T C 0.020 174.681 174.700 -0.066 0.000 0.984 148 T CA -0.193 61.907 62.100 0.000 0.000 0.911 148 T CB 0.395 69.251 68.868 -0.022 0.000 1.127 148 T HN 0.576 nan 8.240 nan 0.000 0.514 149 T N 1.119 115.622 114.554 -0.085 0.000 2.886 149 T HA 0.750 5.099 4.350 -0.001 0.000 0.292 149 T C -0.141 174.540 174.700 -0.032 0.000 1.012 149 T CA -0.334 61.706 62.100 -0.100 0.000 0.982 149 T CB 1.834 70.580 68.868 -0.203 0.000 1.018 149 T HN 0.657 nan 8.240 nan 0.000 0.451 150 G N 1.200 109.994 108.800 -0.009 0.000 2.315 150 G HA2 0.487 4.447 3.960 -0.001 0.000 0.294 150 G HA3 0.487 4.447 3.960 -0.001 0.000 0.294 150 G C -2.198 172.695 174.900 -0.010 0.000 1.300 150 G CA -0.765 44.335 45.100 -0.001 0.000 0.843 150 G HN 0.865 nan 8.290 nan 0.000 0.527 151 I N 0.434 120.994 120.570 -0.017 0.000 2.466 151 I HA 0.654 4.823 4.170 -0.001 0.000 0.289 151 I C -0.830 175.279 176.117 -0.013 0.000 1.026 151 I CA -1.064 60.218 61.300 -0.031 0.000 1.078 151 I CB 1.791 39.754 38.000 -0.061 0.000 1.249 151 I HN 0.342 nan 8.210 nan 0.000 0.429 152 V N 7.883 127.789 119.914 -0.013 0.000 2.407 152 V HA 0.271 4.391 4.120 -0.001 0.000 0.278 152 V C -0.111 175.990 176.094 0.011 0.000 1.037 152 V CA -0.582 61.719 62.300 0.001 0.000 0.900 152 V CB 1.489 33.310 31.823 -0.003 0.000 0.983 152 V HN 0.570 nan 8.190 nan 0.000 0.459 153 L N 4.915 126.152 121.223 0.023 0.000 2.255 153 L HA 0.584 4.924 4.340 -0.001 0.000 0.289 153 L C -0.507 176.383 176.870 0.033 0.000 1.046 153 L CA 0.267 55.126 54.840 0.032 0.000 0.816 153 L CB 0.912 42.994 42.059 0.039 0.000 1.197 153 L HN 0.628 nan 8.230 nan 0.000 0.427 154 D N 2.896 123.326 120.400 0.050 0.000 2.308 154 D HA 0.504 5.143 4.640 -0.001 0.000 0.242 154 D C -1.421 174.914 176.300 0.058 0.000 1.059 154 D CA 0.019 54.051 54.000 0.053 0.000 0.830 154 D CB 1.864 42.702 40.800 0.062 0.000 1.161 154 D HN 0.423 nan 8.370 nan 0.000 0.494 155 S N 1.943 117.661 115.700 0.029 0.000 2.750 155 S HA 0.683 5.152 4.470 -0.001 0.000 0.276 155 S C 0.001 174.600 174.600 -0.001 0.000 1.165 155 S CA -0.383 57.824 58.200 0.011 0.000 1.047 155 S CB 0.736 63.932 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 0.264 4.224 3.960 -0.001 0.000 0.194 156 G HA3 0.264 4.224 3.960 -0.001 0.000 0.194 156 G C 0.247 175.147 174.900 0.001 0.000 1.417 156 G CA 0.120 45.221 45.100 0.003 0.000 0.777 156 G HN 0.587 nan 8.290 nan 0.000 0.721 157 D N -1.397 119.007 120.400 0.007 0.000 2.338 157 D HA 0.161 4.800 4.640 -0.001 0.000 0.224 157 D C 2.202 178.498 176.300 -0.008 0.000 0.967 157 D CA 1.338 55.337 54.000 -0.002 0.000 0.896 157 D CB 0.162 40.962 40.800 0.001 0.000 1.028 157 D HN 0.363 nan 8.370 nan 0.000 0.493 158 G N -0.505 108.298 108.800 0.004 0.000 2.743 158 G HA2 0.271 4.230 3.960 -0.001 0.000 0.206 158 G HA3 0.271 4.230 3.960 -0.001 0.000 0.206 158 G C 0.085 175.106 174.900 0.200 0.000 1.115 158 G CA 0.387 45.509 45.100 0.038 0.000 0.782 158 G HN 0.211 nan 8.290 nan 0.000 0.524 159 V N -1.444 118.534 119.914 0.105 0.000 2.914 159 V HA 0.788 4.908 4.120 -0.001 0.000 0.314 159 V C -0.600 175.463 176.094 -0.051 0.000 1.084 159 V CA -0.818 61.480 62.300 -0.003 0.000 0.963 159 V CB 1.468 33.262 31.823 -0.048 0.000 1.025 159 V HN -0.076 nan 8.190 nan 0.000 0.432 160 T N 1.500 115.955 114.554 -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 1.183 69.987 68.868 -0.107 0.000 1.022 160 T HN 0.948 nan 8.240 nan 0.000 0.466 161 H N 0.670 119.719 119.070 -0.035 0.000 3.008 161 H HA 0.513 5.069 4.556 -0.001 0.000 0.354 161 H C -0.983 174.322 175.328 -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 0.590 119.362 118.700 0.120 0.000 2.448 162 N HA 0.444 5.184 4.740 -0.001 0.000 0.279 162 N C -1.688 173.821 175.510 -0.001 0.000 1.025 162 N CA -0.501 52.569 53.050 0.034 0.000 0.898 162 N CB 2.347 40.834 38.487 0.001 0.000 1.303 162 N HN 0.124 nan 8.380 nan 0.000 0.495 163 V N 3.147 123.041 119.914 -0.033 0.000 2.357 163 V HA 0.459 4.579 4.120 -0.001 0.000 0.281 163 V C -2.364 173.680 176.094 -0.085 0.000 1.015 163 V CA -1.776 60.474 62.300 -0.083 0.000 0.827 163 V CB 1.472 33.228 31.823 -0.112 0.000 1.018 163 V HN 0.527 nan 8.190 nan 0.000 0.432 164 P HA 0.427 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 0.072 63.121 63.100 -0.086 0.000 0.768 164 P CB 0.682 32.320 31.700 -0.103 0.000 0.856 165 I N 3.894 124.442 120.570 -0.036 0.000 2.465 165 I HA 0.368 4.538 4.170 -0.001 0.000 0.291 165 I C -0.813 175.342 176.117 0.063 0.000 1.014 165 I CA -0.870 60.418 61.300 -0.020 0.000 1.093 165 I CB 1.626 39.606 38.000 -0.034 0.000 1.267 165 I HN 0.294 nan 8.210 nan 0.000 0.431 166 Y N 5.554 125.863 120.300 0.015 0.000 2.326 166 Y HA 0.289 4.838 4.550 -0.001 0.000 0.331 166 Y C 0.361 176.314 175.900 0.088 0.000 0.962 166 Y CA -0.598 57.536 58.100 0.058 0.000 1.167 166 Y CB 0.901 39.411 38.460 0.083 0.000 1.148 166 Y HN 0.604 nan 8.280 nan 0.000 0.463 167 E N 4.266 124.209 120.200 -0.428 0.000 2.450 167 E HA -0.286 4.063 4.350 -0.001 0.000 0.244 167 E C 1.126 177.714 176.600 -0.020 0.000 1.226 167 E CA 1.577 57.844 56.400 -0.222 0.000 0.720 167 E CB -1.387 28.178 29.700 -0.224 0.000 1.254 167 E HN 1.230 nan 8.360 nan 0.000 0.399 168 G N -0.632 108.170 108.800 0.004 0.000 2.232 168 G HA2 -0.371 3.589 3.960 -0.001 0.000 0.226 168 G HA3 -0.371 3.589 3.960 -0.001 0.000 0.226 168 G C -0.125 174.832 174.900 0.095 0.000 0.996 168 G CA 0.097 45.216 45.100 0.032 0.000 0.626 168 G HN 0.361 nan 8.290 nan 0.000 0.509 169 Y N 2.772 123.087 120.300 0.026 0.000 2.425 169 Y HA 0.678 5.227 4.550 -0.001 0.000 0.347 169 Y C 0.557 176.478 175.900 0.035 0.000 0.976 169 Y CA -0.738 57.383 58.100 0.035 0.000 1.190 169 Y CB 0.455 38.952 38.460 0.062 0.000 1.136 169 Y HN 0.680 nan 8.280 nan 0.000 0.517 170 A N 7.033 129.615 122.820 -0.397 0.000 2.511 170 A HA 0.283 4.602 4.320 -0.001 0.000 0.242 170 A C -0.535 176.597 177.584 -0.753 0.000 1.069 170 A CA -0.347 51.438 52.037 -0.419 0.000 0.763 170 A CB -0.193 18.640 19.000 -0.279 0.000 1.001 170 A HN 0.906 nan 8.150 nan 0.000 0.498 171 L N 5.905 126.820 121.223 -0.514 0.000 2.328 171 L HA 0.221 4.561 4.340 -0.001 0.000 0.280 171 L C -1.021 175.505 176.870 -0.574 0.000 1.111 171 L CA -1.541 52.974 54.840 -0.542 0.000 0.909 171 L CB 0.924 42.779 42.059 -0.340 0.000 1.277 171 L HN 0.656 nan 8.230 nan 0.000 0.433 172 P HA -0.279 nan 4.420 nan 0.000 0.219 172 P C 0.989 178.150 177.300 -0.232 0.000 1.158 172 P CA 1.806 64.775 63.100 -0.219 0.000 0.895 172 P CB -0.220 31.474 31.700 -0.009 0.000 0.792 173 H N -1.718 117.340 119.070 -0.022 0.000 2.553 173 H HA 0.464 5.020 4.556 -0.001 0.000 0.269 173 H C 1.195 176.509 175.328 -0.024 0.000 1.011 173 H CA 0.829 56.870 56.048 -0.012 0.000 1.150 173 H CB -0.412 29.350 29.762 0.000 0.000 1.339 173 H HN 0.185 nan 8.280 nan 0.000 0.604 174 A N 0.978 123.547 122.820 -0.418 0.000 2.456 174 A HA 0.275 4.594 4.320 -0.001 0.000 0.237 174 A C 0.869 178.368 177.584 -0.142 0.000 1.217 174 A CA -0.485 51.427 52.037 -0.208 0.000 0.962 174 A CB 0.296 19.155 19.000 -0.235 0.000 1.079 174 A HN 0.179 nan 8.150 nan 0.000 0.536 175 I N 2.336 122.817 120.570 -0.148 0.000 2.683 175 I HA 0.065 4.234 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 0.555 38.511 38.000 -0.073 0.000 1.371 175 I HN 0.258 nan 8.210 nan 0.000 0.569 176 M N 7.007 126.622 119.600 0.024 0.000 2.464 176 M HA 0.474 4.954 4.480 -0.001 0.000 0.308 176 M C -0.588 175.721 176.300 0.015 0.000 1.127 176 M CA -0.586 54.719 55.300 0.007 0.000 0.913 176 M CB 2.249 34.835 32.600 -0.023 0.000 1.689 176 M HN 0.536 nan 8.290 nan 0.000 0.445 177 R N 2.371 122.826 120.500 -0.076 0.000 2.534 177 R HA 0.730 5.070 4.340 -0.001 0.000 0.301 177 R C -2.105 174.052 176.300 -0.239 0.000 0.961 177 R CA -0.689 55.242 56.100 -0.282 0.000 0.871 177 R CB 1.669 31.808 30.300 -0.268 0.000 1.170 177 R HN 0.642 nan 8.270 nan 0.000 0.446 178 L N 4.254 125.312 121.223 -0.275 0.000 2.372 178 L HA 0.386 4.725 4.340 -0.001 0.000 0.273 178 L C -1.195 175.529 176.870 -0.243 0.000 0.989 178 L CA -0.316 54.399 54.840 -0.208 0.000 0.841 178 L CB 1.745 43.710 42.059 -0.156 0.000 1.225 178 L HN 0.640 nan 8.230 nan 0.000 0.414 179 D N 5.843 126.078 120.400 -0.274 0.000 2.767 179 D HA 0.293 4.932 4.640 -0.001 0.000 0.231 179 D C -0.687 175.511 176.300 -0.170 0.000 1.105 179 D CA 0.481 54.278 54.000 -0.339 0.000 1.024 179 D CB -0.400 40.061 40.800 -0.565 0.000 1.123 179 D HN 0.380 nan 8.370 nan 0.000 0.470 180 L N -1.677 119.476 121.223 -0.117 0.000 2.528 180 L HA 0.865 5.205 4.340 -0.001 0.000 0.267 180 L C -0.941 175.895 176.870 -0.056 0.000 0.961 180 L CA -0.953 53.843 54.840 -0.073 0.000 0.866 180 L CB 1.572 43.572 42.059 -0.098 0.000 1.248 180 L HN -0.058 nan 8.230 nan 0.000 0.404 181 A N 2.574 125.383 122.820 -0.018 0.000 3.005 181 A HA 0.828 5.148 4.320 -0.001 0.000 0.282 181 A C 0.979 178.578 177.584 0.024 0.000 1.218 181 A CA -0.127 51.909 52.037 -0.001 0.000 0.703 181 A CB 0.035 19.038 19.000 0.006 0.000 1.387 181 A HN 1.094 nan 8.150 nan 0.000 0.592 182 G N -0.513 108.308 108.800 0.034 0.000 2.462 182 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.220 182 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.220 182 G C 1.438 176.362 174.900 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 0.418 120.922 120.500 0.007 0.000 2.062 183 R HA -0.062 4.277 4.340 -0.001 0.000 0.231 183 R C 2.200 178.498 176.300 -0.004 0.000 1.136 183 R CA 1.839 57.928 56.100 -0.018 0.000 0.948 183 R CB -0.337 29.923 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 1.733 178.065 176.300 0.052 0.000 0.992 184 D CA 1.069 55.078 54.000 0.016 0.000 0.833 184 D CB -0.090 40.709 40.800 -0.001 0.000 0.954 184 D HN 0.129 nan 8.370 nan 0.000 0.455 185 L N 0.318 121.577 121.223 0.060 0.000 2.201 185 L HA -0.084 4.256 4.340 -0.001 0.000 0.212 185 L C 2.265 179.203 176.870 0.113 0.000 1.105 185 L CA 1.539 56.442 54.840 0.106 0.000 0.775 185 L CB -0.768 41.365 42.059 0.124 0.000 0.913 185 L HN 0.053 nan 8.230 nan 0.000 0.440 186 T N -1.410 113.181 114.554 0.062 0.000 2.942 186 T HA -0.097 4.252 4.350 -0.001 0.000 0.265 186 T C 1.293 175.985 174.700 -0.014 0.000 1.062 186 T CA 1.182 63.288 62.100 0.009 0.000 1.139 186 T CB -0.097 68.764 68.868 -0.011 0.000 0.883 186 T HN 0.253 nan 8.240 nan 0.000 0.468 187 D N -0.026 120.386 120.400 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 0.429 54.437 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 1.002 121.286 120.300 -0.028 0.000 2.286 188 Y HA -0.033 4.517 4.550 -0.001 0.000 0.293 188 Y C 1.910 177.792 175.900 -0.029 0.000 1.124 188 Y CA 0.662 58.753 58.100 -0.015 0.000 1.178 188 Y CB -0.323 38.140 38.460 0.005 0.000 1.010 188 Y HN -0.062 nan 8.280 nan 0.000 0.536 189 L N 0.252 121.386 121.223 -0.149 0.000 2.046 189 L HA -0.184 4.156 4.340 -0.001 0.000 0.208 189 L C 2.323 179.035 176.870 -0.263 0.000 1.077 189 L CA 2.226 56.917 54.840 -0.248 0.000 0.747 189 L CB -1.077 40.897 42.059 -0.142 0.000 0.896 189 L HN 0.396 nan 8.230 nan 0.000 0.432 190 M N 0.330 119.798 119.600 -0.221 0.000 2.151 190 M HA -0.300 4.180 4.480 -0.001 0.000 0.256 190 M C 2.203 178.445 176.300 -0.096 0.000 1.072 190 M CA 2.778 57.946 55.300 -0.220 0.000 1.090 190 M CB -0.495 32.016 32.600 -0.148 0.000 1.294 190 M HN 0.501 nan 8.290 nan 0.000 0.415 191 K N 0.538 120.872 120.400 -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 58.517 56.287 -0.082 0.000 0.932 191 K CB -1.613 30.843 32.500 -0.074 0.000 0.715 191 K HN 0.654 nan 8.250 nan 0.000 0.437 192 I N -1.327 119.054 120.570 -0.315 0.000 2.850 192 I HA -0.054 4.116 4.170 -0.001 0.000 0.266 192 I C 1.655 177.710 176.117 -0.103 0.000 1.257 192 I CA 0.818 61.957 61.300 -0.269 0.000 1.465 192 I CB -0.226 37.515 38.000 -0.433 0.000 1.091 192 I HN 0.095 nan 8.210 nan 0.000 0.467 193 L N 1.451 122.669 121.223 -0.008 0.000 2.357 193 L HA 0.026 4.365 4.340 -0.001 0.000 0.211 193 L C 2.639 179.765 176.870 0.426 0.000 1.075 193 L CA 2.027 56.999 54.840 0.220 0.000 0.830 193 L CB -0.518 41.626 42.059 0.141 0.000 0.996 193 L HN 0.453 nan 8.230 nan 0.000 0.467 194 T N -3.647 111.105 114.554 0.329 0.000 2.904 194 T HA -0.186 4.163 4.350 -0.001 0.000 0.267 194 T C 1.706 176.438 174.700 0.054 0.000 1.059 194 T CA 1.273 63.513 62.100 0.233 0.000 1.137 194 T CB -0.380 68.594 68.868 0.177 0.000 0.879 194 T HN 0.418 nan 8.240 nan 0.000 0.467 195 E N 0.626 120.835 120.200 0.015 0.000 2.204 195 E HA -0.107 4.243 4.350 -0.001 0.000 0.194 195 E C 2.316 178.866 176.600 -0.083 0.000 0.989 195 E CA 0.251 56.622 56.400 -0.047 0.000 0.824 195 E CB -0.047 29.614 29.700 -0.066 0.000 0.756 195 E HN 0.207 nan 8.360 nan 0.000 0.477 196 R N 0.230 120.684 120.500 -0.076 0.000 2.339 196 R HA -0.041 4.299 4.340 -0.001 0.000 0.199 196 R C 0.211 176.280 176.300 -0.386 0.000 1.018 196 R CA 0.959 56.961 56.100 -0.164 0.000 1.036 196 R CB -0.240 30.032 30.300 -0.045 0.000 0.899 196 R HN 0.286 nan 8.270 nan 0.000 0.473 197 G N 0.445 109.041 108.800 -0.340 0.000 2.683 197 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.234 197 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.234 197 G C -0.962 173.613 174.900 -0.542 0.000 1.135 197 G CA -0.353 44.520 45.100 -0.378 0.000 0.975 197 G HN 0.230 nan 8.290 nan 0.000 0.511 198 Y N -0.809 119.423 120.300 -0.113 0.000 2.715 198 Y HA 0.837 5.387 4.550 -0.001 0.000 0.331 198 Y C 0.304 175.996 175.900 -0.346 0.000 1.197 198 Y CA -1.306 56.640 58.100 -0.257 0.000 1.079 198 Y CB 1.959 40.208 38.460 -0.352 0.000 1.298 198 Y HN 0.338 nan 8.280 nan 0.000 0.477 199 S N 0.785 116.245 115.700 -0.400 0.000 2.720 199 S HA 0.588 5.058 4.470 -0.001 0.000 0.278 199 S C -1.996 172.208 174.600 -0.660 0.000 1.172 199 S CA -0.513 57.447 58.200 -0.401 0.000 1.019 199 S CB -0.034 63.061 63.200 -0.174 0.000 1.049 199 S HN 0.387 nan 8.310 nan 0.000 0.483 200 F N 4.419 124.380 119.950 0.019 0.000 2.307 200 F HA 0.303 4.830 4.527 -0.000 0.000 0.369 200 F C 1.167 176.968 175.800 0.000 0.000 1.076 200 F CA -0.659 57.338 58.000 -0.005 0.000 1.149 200 F CB 0.657 39.645 39.000 -0.020 0.000 1.410 200 F HN 0.415 nan 8.300 nan 0.000 0.481 201 V N -1.524 118.428 119.914 0.063 0.000 2.484 201 V HA 0.091 4.211 4.120 -0.001 0.000 0.236 201 V C 1.142 177.265 176.094 0.047 0.000 1.062 201 V CA 0.684 63.006 62.300 0.037 0.000 1.081 201 V CB -0.906 30.913 31.823 -0.007 0.000 0.751 201 V HN 0.537 nan 8.190 nan 0.000 0.484 202 T N -2.262 112.317 114.554 0.041 0.000 2.788 202 T HA 0.159 4.508 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 0.637 62.759 62.100 0.037 0.000 1.005 202 T CB 1.022 69.905 68.868 0.026 0.000 1.012 202 T HN 0.298 nan 8.240 nan 0.000 0.530 203 T N -0.146 114.429 114.554 0.036 0.000 2.962 203 T HA 0.044 4.394 4.350 -0.001 0.000 0.270 203 T C 1.940 176.663 174.700 0.037 0.000 1.088 203 T CA 1.032 63.152 62.100 0.034 0.000 1.127 203 T CB -0.989 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 0.463 123.307 122.820 0.040 0.000 2.206 204 A HA 0.087 4.407 4.320 -0.001 0.000 0.211 204 A C 2.116 179.744 177.584 0.072 0.000 1.158 204 A CA 0.650 52.715 52.037 0.046 0.000 0.761 204 A CB -0.093 18.931 19.000 0.039 0.000 0.801 204 A HN 0.470 nan 8.150 nan 0.000 0.473 205 E N -0.139 120.120 120.200 0.099 0.000 2.110 205 E HA -0.053 4.296 4.350 -0.001 0.000 0.193 205 E C 2.034 178.729 176.600 0.159 0.000 0.950 205 E CA 0.890 57.403 56.400 0.188 0.000 0.840 205 E CB -0.559 29.274 29.700 0.223 0.000 0.809 205 E HN 0.564 nan 8.360 nan 0.000 0.465 206 R N 2.216 122.780 120.500 0.106 0.000 2.136 206 R HA -0.232 4.107 4.340 -0.001 0.000 0.242 206 R C 2.071 178.346 176.300 -0.042 0.000 1.131 206 R CA 2.436 58.550 56.100 0.023 0.000 0.937 206 R CB -0.652 29.667 30.300 0.032 0.000 0.863 206 R HN 0.203 nan 8.270 nan 0.000 0.435 207 E N -0.469 119.724 120.200 -0.011 0.000 2.085 207 E HA -0.179 4.171 4.350 -0.001 0.000 0.194 207 E C 1.977 178.551 176.600 -0.043 0.000 0.994 207 E CA 1.574 57.963 56.400 -0.018 0.000 0.801 207 E CB -0.233 29.471 29.700 0.007 0.000 0.743 207 E HN 0.564 nan 8.360 nan 0.000 0.453 208 I N 0.094 120.639 120.570 -0.041 0.000 3.001 208 I HA -0.133 4.036 4.170 -0.001 0.000 0.268 208 I C 2.000 177.988 176.117 -0.216 0.000 1.267 208 I CA 0.193 61.451 61.300 -0.071 0.000 1.472 208 I CB 0.198 38.210 38.000 0.020 0.000 1.089 208 I HN 0.098 nan 8.210 nan 0.000 0.468 209 V N 1.070 120.813 119.914 -0.285 0.000 2.490 209 V HA -0.268 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 2.020 64.073 62.300 -0.413 0.000 1.064 209 V CB -0.579 30.904 31.823 -0.567 0.000 0.670 209 V HN 0.484 nan 8.190 nan 0.000 0.461 210 R N -0.363 120.038 120.500 -0.164 0.000 2.092 210 R HA -0.169 4.171 4.340 -0.001 0.000 0.231 210 R C 2.146 178.402 176.300 -0.073 0.000 1.119 210 R CA 1.836 57.883 56.100 -0.088 0.000 0.970 210 R CB -0.464 29.806 30.300 -0.050 0.000 0.864 210 R HN 0.650 nan 8.270 nan 0.000 0.440 211 D N 0.144 120.488 120.400 -0.094 0.000 2.277 211 D HA -0.075 4.565 4.640 -0.001 0.000 0.208 211 D C 1.846 178.069 176.300 -0.127 0.000 0.962 211 D CA 0.524 54.491 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 -0.115 0.000 1.076 212 I CA 0.745 61.823 61.300 -0.370 0.000 1.353 212 I CB -0.238 37.471 38.000 -0.485 0.000 1.063 212 I HN -0.071 nan 8.210 nan 0.000 0.408 213 K N 1.196 121.553 120.400 -0.072 0.000 2.034 213 K HA -0.285 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 2.179 58.502 56.287 0.059 0.000 0.931 213 K CB -0.121 32.419 32.500 0.066 0.000 0.715 213 K HN 0.352 nan 8.250 nan 0.000 0.446 214 E N 0.157 120.409 120.200 0.085 0.000 2.031 214 E HA -0.183 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 1.517 57.965 56.400 0.080 0.000 0.800 214 E CB 0.020 29.736 29.700 0.027 0.000 0.752 214 E HN 0.318 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 2.143 178.860 176.600 0.194 0.000 1.049 215 K CA 0.971 57.347 56.287 0.150 0.000 0.933 215 K CB 0.027 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 0.252 121.574 121.223 0.164 0.000 2.513 216 L HA 0.103 4.442 4.340 -0.001 0.000 0.222 216 L C 0.849 177.838 176.870 0.197 0.000 1.096 216 L CA -0.422 54.502 54.840 0.140 0.000 0.857 216 L CB 0.268 42.361 42.059 0.057 0.000 1.026 216 L HN 0.103 nan 8.230 nan 0.000 0.469 217 C N 0.604 120.071 119.300 0.279 0.000 2.644 217 C HA 0.269 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 -0.132 59.109 59.018 0.371 0.000 2.035 217 C CB -0.388 27.512 27.740 0.268 0.000 2.673 217 C HN 0.139 nan 8.230 nan 0.000 0.602 218 Y N 0.617 121.045 120.300 0.214 0.000 2.536 218 Y HA 0.585 5.134 4.550 -0.001 0.000 0.347 218 Y C -0.065 175.987 175.900 0.254 0.000 1.000 218 Y CA -1.124 57.114 58.100 0.229 0.000 1.051 218 Y CB 1.484 40.079 38.460 0.224 0.000 1.259 218 Y HN 0.313 nan 8.280 nan 0.000 0.468 219 V N 2.718 122.768 119.914 0.227 0.000 2.349 219 V HA 0.669 4.789 4.120 -0.001 0.000 0.284 219 V C -0.088 175.830 176.094 -0.294 0.000 1.014 219 V CA -1.060 61.326 62.300 0.144 0.000 0.826 219 V CB 0.867 32.816 31.823 0.209 0.000 1.009 219 V HN 0.865 nan 8.190 nan 0.000 0.431 220 A N 6.047 128.382 122.820 -0.808 0.000 2.354 220 A HA 0.805 5.124 4.320 -0.001 0.000 0.269 220 A C -0.139 176.743 177.584 -1.169 0.000 1.109 220 A CA -0.427 51.073 52.037 -0.895 0.000 0.800 220 A CB 0.446 18.957 19.000 -0.815 0.000 1.045 220 A HN 0.977 nan 8.150 nan 0.000 0.489 221 L N -0.100 120.759 121.223 -0.607 0.000 2.292 221 L HA 0.649 4.988 4.340 -0.001 0.000 0.284 221 L C -0.029 176.621 176.870 -0.366 0.000 1.065 221 L CA -0.578 53.991 54.840 -0.451 0.000 0.806 221 L CB 0.599 42.489 42.059 -0.283 0.000 1.175 221 L HN 0.725 nan 8.230 nan 0.000 0.431 222 D N 1.784 122.009 120.400 -0.292 0.000 3.133 222 D HA -0.258 4.382 4.640 -0.001 0.000 0.239 222 D C 0.137 176.349 176.300 -0.148 0.000 1.136 222 D CA 0.558 54.456 54.000 -0.170 0.000 0.898 222 D CB -0.644 40.077 40.800 -0.132 0.000 0.959 222 D HN 0.604 nan 8.370 nan 0.000 0.415 223 F N 0.700 120.546 119.950 -0.174 0.000 2.502 223 F HA 0.035 4.561 4.527 -0.001 0.000 0.298 223 F C 2.243 178.000 175.800 -0.073 0.000 1.111 223 F CA 1.361 59.255 58.000 -0.175 0.000 1.445 223 F CB -0.079 38.886 39.000 -0.058 0.000 1.081 223 F HN 0.504 nan 8.300 nan 0.000 0.558 224 E N 0.367 120.638 120.200 0.117 0.000 2.001 224 E HA -0.205 4.145 4.350 -0.001 0.000 0.195 224 E C 0.817 177.452 176.600 0.057 0.000 1.002 224 E CA 1.254 57.703 56.400 0.082 0.000 0.819 224 E CB -0.286 29.436 29.700 0.038 0.000 0.769 224 E HN 0.194 nan 8.360 nan 0.000 0.454 225 N N 0.815 119.522 118.700 0.011 0.000 2.597 225 N HA -0.011 4.728 4.740 -0.001 0.000 0.269 225 N C 0.078 175.573 175.510 -0.025 0.000 1.204 225 N CA 0.178 53.229 53.050 0.002 0.000 0.947 225 N CB 0.909 39.389 38.487 -0.012 0.000 1.258 225 N HN 0.243 nan 8.380 nan 0.000 0.508 226 E N -0.137 120.043 120.200 -0.032 0.000 2.414 226 E HA 0.209 4.559 4.350 -0.001 0.000 0.208 226 E C 1.685 178.365 176.600 0.132 0.000 0.820 226 E CA 0.282 56.605 56.400 -0.128 0.000 1.143 226 E CB 0.255 29.648 29.700 -0.512 0.000 1.150 226 E HN 0.026 nan 8.360 nan 0.000 0.540 227 M N 0.513 120.266 119.600 0.256 0.000 2.099 227 M HA 0.053 4.533 4.480 -0.001 0.000 0.262 227 M C 2.251 178.659 176.300 0.181 0.000 1.067 227 M CA 1.674 57.175 55.300 0.335 0.000 1.124 227 M CB -1.250 31.507 32.600 0.261 0.000 1.353 227 M HN 0.235 nan 8.290 nan 0.000 0.410 228 A N 0.482 123.370 122.820 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 0.069 0.000 1.182 228 A CA 2.627 54.707 52.037 0.072 0.000 0.633 228 A CB -1.327 17.701 19.000 0.047 0.000 0.819 228 A HN 0.574 nan 8.150 nan 0.000 0.448 229 T N 0.418 115.016 114.554 0.073 0.000 2.746 229 T HA -0.029 4.321 4.350 -0.001 0.000 0.267 229 T C 2.154 176.912 174.700 0.096 0.000 1.039 229 T CA 1.596 63.737 62.100 0.069 0.000 1.142 229 T CB -0.607 68.294 68.868 0.055 0.000 0.866 229 T HN 0.648 nan 8.240 nan 0.000 0.444 230 A N 1.804 124.715 122.820 0.151 0.000 1.917 230 A HA 0.069 4.388 4.320 -0.001 0.000 0.219 230 A C 2.713 180.348 177.584 0.085 0.000 1.182 230 A CA 2.016 54.143 52.037 0.149 0.000 0.633 230 A CB -1.248 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 -0.645 122.219 122.820 0.073 0.000 1.877 231 A HA -0.056 4.264 4.320 -0.001 0.000 0.216 231 A C 2.387 179.992 177.584 0.035 0.000 1.186 231 A CA 1.975 54.040 52.037 0.046 0.000 0.620 231 A CB -0.907 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 -0.135 115.588 115.700 0.037 0.000 2.442 232 S HA -0.004 4.466 4.470 -0.001 0.000 0.236 232 S C 0.729 175.346 174.600 0.028 0.000 1.007 232 S CA 0.831 59.049 58.200 0.029 0.000 0.965 232 S CB -0.467 62.750 63.200 0.028 0.000 0.773 232 S HN 0.616 nan 8.310 nan 0.000 0.504 233 S N 1.931 117.653 115.700 0.037 0.000 3.310 233 S HA -0.120 4.350 4.470 -0.001 0.000 0.431 233 S C 0.414 175.033 174.600 0.031 0.000 0.807 233 S CA 0.248 58.470 58.200 0.036 0.000 1.358 233 S CB -0.911 62.305 63.200 0.027 0.000 1.027 233 S HN 0.806 nan 8.310 nan 0.000 0.666 234 S N 1.690 117.414 115.700 0.039 0.000 2.671 234 S HA 0.643 5.113 4.470 -0.001 0.000 0.272 234 S C 0.856 175.476 174.600 0.034 0.000 1.174 234 S CA -0.263 57.958 58.200 0.035 0.000 1.004 234 S CB 1.115 64.338 63.200 0.039 0.000 1.077 234 S HN 1.167 nan 8.310 nan 0.000 0.553 235 S N 0.492 116.210 115.700 0.030 0.000 3.456 235 S HA 0.188 4.657 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 -0.385 57.831 58.200 0.027 0.000 1.197 235 S CB -1.288 61.926 63.200 0.023 0.000 1.201 235 S HN 0.746 nan 8.310 nan 0.000 0.479 236 L N -2.119 119.128 121.223 0.040 0.000 2.354 236 L HA 0.393 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 -0.061 54.807 54.840 0.047 0.000 0.828 236 L CB -0.442 41.672 42.059 0.092 0.000 0.973 236 L HN 0.112 nan 8.230 nan 0.000 0.461 237 E N 2.251 122.467 120.200 0.027 0.000 2.459 237 E HA 0.027 4.377 4.350 -0.001 0.000 0.264 237 E C -0.653 175.952 176.600 0.008 0.000 1.055 237 E CA 0.651 57.062 56.400 0.018 0.000 0.957 237 E CB 0.633 30.349 29.700 0.026 0.000 0.952 237 E HN 0.078 nan 8.360 nan 0.000 0.448 238 K N 0.712 121.119 120.400 0.012 0.000 2.656 238 K HA 0.199 4.519 4.320 -0.001 0.000 0.253 238 K C -1.319 175.311 176.600 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 2.978 118.713 115.700 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 0.103 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 3.067 123.360 120.300 -0.012 0.000 2.360 240 Y HA 0.418 4.967 4.550 -0.001 0.000 0.337 240 Y C -0.015 175.875 175.900 -0.016 0.000 1.039 240 Y CA -0.901 57.191 58.100 -0.012 0.000 1.109 240 Y CB 0.915 39.365 38.460 -0.018 0.000 1.201 240 Y HN 0.628 nan 8.280 nan 0.000 0.458 241 E N 5.570 125.597 120.200 -0.287 0.000 2.167 241 E HA 0.289 4.639 4.350 -0.001 0.000 0.284 241 E C -0.932 175.576 176.600 -0.153 0.000 1.016 241 E CA -0.536 55.769 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 0.103 4.443 4.340 -0.001 0.000 0.212 242 L C -1.440 175.475 176.870 0.076 0.000 1.200 242 L CA -0.612 54.321 54.840 0.155 0.000 0.841 242 L CB -0.125 42.005 42.059 0.118 0.000 1.299 242 L HN 0.637 nan 8.230 nan 0.000 0.538 243 P HA -0.121 nan 4.420 nan 0.000 0.217 243 P C -0.540 176.771 177.300 0.018 0.000 1.148 243 P CA 1.266 64.393 63.100 0.046 0.000 0.828 243 P CB -0.134 31.596 31.700 0.050 0.000 0.783 244 D N -2.228 118.182 120.400 0.018 0.000 2.541 244 D HA 0.103 4.742 4.640 -0.001 0.000 0.276 244 D C 1.642 177.940 176.300 -0.002 0.000 1.190 244 D CA -0.206 53.797 54.000 0.006 0.000 1.095 244 D CB -0.142 40.662 40.800 0.008 0.000 1.173 244 D HN -0.034 nan 8.370 nan 0.000 0.604 245 G N -0.885 107.912 108.800 -0.004 0.000 2.414 245 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.215 245 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.215 245 G C 1.039 175.938 174.900 -0.001 0.000 1.188 245 G CA 0.189 45.285 45.100 -0.007 0.000 0.783 245 G HN 0.499 nan 8.290 nan 0.000 0.537 246 Q N 1.301 121.104 119.800 0.005 0.000 2.621 246 Q HA -0.100 4.240 4.340 -0.001 0.000 0.323 246 Q C 0.568 176.577 176.000 0.014 0.000 1.097 246 Q CA 0.225 56.033 55.803 0.008 0.000 1.177 246 Q CB -1.056 27.683 28.738 0.002 0.000 1.314 246 Q HN 0.419 nan 8.270 nan 0.000 0.348 247 V N 1.315 121.240 119.914 0.018 0.000 2.409 247 V HA 0.188 4.308 4.120 -0.001 0.000 0.270 247 V C 0.616 176.732 176.094 0.036 0.000 1.019 247 V CA -0.295 62.021 62.300 0.027 0.000 1.066 247 V CB 0.097 31.933 31.823 0.021 0.000 1.021 247 V HN 0.420 nan 8.190 nan 0.000 0.476 248 I N 4.658 125.240 120.570 0.020 0.000 2.440 248 I HA 0.506 4.675 4.170 -0.001 0.000 0.294 248 I C 0.530 176.669 176.117 0.037 0.000 0.995 248 I CA 0.287 61.543 61.300 -0.074 0.000 1.306 248 I CB 1.800 39.644 38.000 -0.261 0.000 1.407 248 I HN 0.835 nan 8.210 nan 0.000 0.501 249 T N 7.161 121.797 114.554 0.135 0.000 2.823 249 T HA 0.664 5.013 4.350 -0.001 0.000 0.279 249 T C -0.795 174.001 174.700 0.160 0.000 0.998 249 T CA -0.419 61.764 62.100 0.137 0.000 0.994 249 T CB 0.551 69.496 68.868 0.129 0.000 0.960 249 T HN 0.330 nan 8.240 nan 0.000 0.448 250 I N 4.317 124.937 120.570 0.083 0.000 2.497 250 I HA 0.434 4.604 4.170 -0.001 0.000 0.284 250 I C 0.842 176.965 176.117 0.010 0.000 1.060 250 I CA -0.274 61.053 61.300 0.046 0.000 1.071 250 I CB 1.863 39.866 38.000 0.005 0.000 1.216 250 I HN 0.822 nan 8.210 nan 0.000 0.442 251 G N 3.905 112.703 108.800 -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 0.348 45.441 45.100 -0.011 0.000 0.867 251 G HN 0.551 nan 8.290 nan 0.000 0.590 252 N N 1.318 119.951 118.700 -0.112 0.000 2.176 252 N HA -0.020 4.720 4.740 -0.001 0.000 0.187 252 N C 1.962 177.108 175.510 -0.606 0.000 1.043 252 N CA 1.092 53.965 53.050 -0.296 0.000 0.851 252 N CB -0.236 38.148 38.487 -0.170 0.000 1.018 252 N HN 0.279 nan 8.380 nan 0.000 0.436 253 E N 2.206 122.183 120.200 -0.371 0.000 2.253 253 E HA -0.336 4.013 4.350 -0.001 0.000 0.202 253 E C 1.623 178.083 176.600 -0.233 0.000 1.014 253 E CA 1.029 57.247 56.400 -0.304 0.000 0.823 253 E CB -0.587 29.004 29.700 -0.181 0.000 0.736 253 E HN 0.411 nan 8.360 nan 0.000 0.478 254 R N 0.655 121.040 120.500 -0.192 0.000 2.196 254 R HA -0.227 4.113 4.340 -0.001 0.000 0.259 254 R C 2.131 178.488 176.300 0.095 0.000 1.154 254 R CA 2.540 58.605 56.100 -0.058 0.000 0.976 254 R CB -0.365 29.895 30.300 -0.066 0.000 0.888 254 R HN 0.468 nan 8.270 nan 0.000 0.453 255 F N -2.200 117.854 119.950 0.173 0.000 2.724 255 F HA 0.369 4.895 4.527 -0.000 0.000 0.306 255 F C 1.480 177.371 175.800 0.152 0.000 1.100 255 F CA -0.577 57.616 58.000 0.321 0.000 1.255 255 F CB -0.205 39.133 39.000 0.563 0.000 1.072 255 F HN -0.230 nan 8.300 nan 0.000 0.589 256 R N 0.043 120.499 120.500 -0.073 0.000 2.189 256 R HA -0.089 4.251 4.340 -0.001 0.000 0.223 256 R C 2.166 178.649 176.300 0.304 0.000 1.092 256 R CA 1.209 57.372 56.100 0.105 0.000 0.989 256 R CB -1.071 29.211 30.300 -0.030 0.000 0.876 256 R HN 0.537 nan 8.270 nan 0.000 0.457 257 C N 1.427 120.841 119.300 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 1.263 178.514 177.300 -0.082 0.000 1.156 258 P CA 1.145 64.093 63.100 -0.254 0.000 0.787 258 P CB -0.285 31.199 31.700 -0.359 0.000 0.802 259 E N -0.717 119.322 120.200 -0.268 0.000 2.331 259 E HA -0.142 4.207 4.350 -0.001 0.000 0.199 259 E C 1.092 177.265 176.600 -0.712 0.000 1.008 259 E CA 1.116 57.133 56.400 -0.639 0.000 0.843 259 E CB -0.252 28.717 29.700 -1.219 0.000 0.761 259 E HN 0.207 nan 8.360 nan 0.000 0.507 260 T N 0.836 115.025 114.554 -0.609 0.000 2.788 260 T HA -0.126 4.223 4.350 -0.001 0.000 0.268 260 T C 1.776 176.199 174.700 -0.461 0.000 1.044 260 T CA 0.754 62.468 62.100 -0.643 0.000 1.139 260 T CB -0.119 68.456 68.868 -0.487 0.000 0.867 260 T HN 0.200 nan 8.240 nan 0.000 0.454 261 L N -0.284 120.688 121.223 -0.420 0.000 2.187 261 L HA -0.069 4.271 4.340 -0.001 0.000 0.213 261 L C 1.959 178.465 176.870 -0.607 0.000 1.100 261 L CA 1.278 55.822 54.840 -0.494 0.000 0.765 261 L CB -0.490 41.219 42.059 -0.583 0.000 0.904 261 L HN 0.259 nan 8.230 nan 0.000 0.437 262 F N -1.053 118.845 119.950 -0.088 0.000 2.582 262 F HA 0.069 4.596 4.527 -0.001 0.000 0.290 262 F C 0.835 176.603 175.800 -0.054 0.000 1.115 262 F CA -0.041 57.973 58.000 0.024 0.000 1.445 262 F CB 0.068 39.072 39.000 0.008 0.000 1.126 262 F HN -0.031 nan 8.300 nan 0.000 0.574 263 Q N 0.077 119.784 119.800 -0.155 0.000 2.454 263 Q HA 0.277 4.616 4.340 -0.001 0.000 0.255 263 Q C -2.150 173.674 176.000 -0.293 0.000 1.034 263 Q CA -1.594 54.070 55.803 -0.233 0.000 0.736 263 Q CB 1.611 30.094 28.738 -0.425 0.000 1.210 263 Q HN -0.079 nan 8.270 nan 0.000 0.500 264 P HA -0.133 nan 4.420 nan 0.000 0.229 264 P C 0.760 178.025 177.300 -0.060 0.000 1.160 264 P CA 0.793 63.814 63.100 -0.131 0.000 0.777 264 P CB 0.416 32.057 31.700 -0.098 0.000 0.814 265 S N -1.520 114.184 115.700 0.006 0.000 2.440 265 S HA -0.167 4.303 4.470 -0.001 0.000 0.238 265 S C 1.568 176.263 174.600 0.158 0.000 1.010 265 S CA 0.930 59.177 58.200 0.078 0.000 0.972 265 S CB -1.575 61.686 63.200 0.103 0.000 0.774 265 S HN -0.021 nan 8.310 nan 0.000 0.501 266 F N 2.354 122.220 119.950 -0.140 0.000 2.333 266 F HA 0.189 4.716 4.527 -0.001 0.000 0.300 266 F C 1.644 177.302 175.800 -0.236 0.000 1.083 266 F CA -0.234 57.645 58.000 -0.201 0.000 1.395 266 F CB -0.490 38.269 39.000 -0.401 0.000 1.056 266 F HN 0.387 nan 8.300 nan 0.000 0.529 267 I N -4.206 116.347 120.570 -0.029 0.000 3.658 267 I HA 0.545 4.715 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 0.096 61.366 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 1.830 110.634 108.800 0.006 0.000 2.203 268 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.263 268 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.263 268 G C 0.102 174.996 174.900 -0.010 0.000 1.012 268 G CA 0.403 45.506 45.100 0.004 0.000 0.749 268 G HN 0.498 nan 8.290 nan 0.000 0.512 269 M N -0.101 119.485 119.600 -0.022 0.000 2.209 269 M HA 0.302 4.782 4.480 -0.001 0.000 0.355 269 M C 0.874 177.160 176.300 -0.025 0.000 1.171 269 M CA -0.508 54.772 55.300 -0.034 0.000 1.069 269 M CB 1.177 33.742 32.600 -0.058 0.000 1.622 269 M HN -0.032 nan 8.290 nan 0.000 0.459 270 E N 0.908 121.094 120.200 -0.023 0.000 2.474 270 E HA 0.034 4.383 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 29.903 29.700 -0.012 0.000 0.914 270 E HN 0.745 nan 8.360 nan 0.000 0.498 271 S N 0.554 116.231 115.700 -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 -0.287 57.884 58.200 -0.047 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 1.391 124.181 122.820 -0.051 0.000 2.310 272 A HA 0.665 4.985 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 51.834 52.037 -0.059 0.000 0.804 272 A CB -0.580 18.383 19.000 -0.062 0.000 1.081 272 A HN 1.344 nan 8.150 nan 0.000 0.499 273 G N -1.362 107.371 108.800 -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 -0.489 44.551 45.100 -0.099 0.000 0.949 273 G HN 0.506 nan 8.290 nan 0.000 0.488 274 I N 0.744 121.260 120.570 -0.091 0.000 2.242 274 I HA -0.384 3.785 4.170 -0.001 0.000 0.242 274 I C 2.811 178.959 176.117 0.052 0.000 0.998 274 I CA 2.547 63.826 61.300 -0.035 0.000 1.283 274 I CB -0.273 37.648 38.000 -0.133 0.000 0.985 274 I HN 0.774 nan 8.210 nan 0.000 0.415 275 H N -0.571 118.620 119.070 0.202 0.000 2.395 275 H HA -0.014 4.542 4.556 -0.001 0.000 0.299 275 H C 1.889 177.316 175.328 0.164 0.000 1.070 275 H CA 1.499 57.673 56.048 0.210 0.000 1.356 275 H CB -0.759 29.152 29.762 0.248 0.000 1.401 275 H HN 0.508 nan 8.280 nan 0.000 0.524 276 E N 0.401 120.186 120.200 -0.691 0.000 2.107 276 E HA -0.071 4.278 4.350 -0.001 0.000 0.191 276 E C 1.950 178.527 176.600 -0.038 0.000 0.982 276 E CA 1.290 57.519 56.400 -0.286 0.000 0.809 276 E CB 0.167 29.675 29.700 -0.320 0.000 0.756 276 E HN 0.446 nan 8.360 nan 0.000 0.459 277 T N 0.234 114.736 114.554 -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 1.375 63.460 62.100 -0.026 0.000 1.139 277 T CB -0.231 68.602 68.868 -0.059 0.000 0.874 277 T HN 0.150 nan 8.240 nan 0.000 0.455 278 T N 0.965 115.546 114.554 0.044 0.000 2.665 278 T HA -0.164 4.185 4.350 -0.001 0.000 0.268 278 T C 1.566 176.293 174.700 0.045 0.000 1.035 278 T CA 1.545 63.678 62.100 0.054 0.000 1.151 278 T CB -0.480 68.455 68.868 0.112 0.000 0.862 278 T HN 0.505 nan 8.240 nan 0.000 0.438 279 Y N 1.984 122.284 120.300 0.001 0.000 2.163 279 Y HA -0.106 4.443 4.550 -0.001 0.000 0.288 279 Y C 2.144 178.038 175.900 -0.010 0.000 1.136 279 Y CA 1.521 59.634 58.100 0.022 0.000 1.147 279 Y CB -0.547 37.961 38.460 0.081 0.000 0.987 279 Y HN 0.262 nan 8.280 nan 0.000 0.509 280 N N -0.943 117.817 118.700 0.100 0.000 2.223 280 N HA -0.189 4.550 4.740 -0.001 0.000 0.185 280 N C 1.999 177.451 175.510 -0.095 0.000 1.016 280 N CA 1.016 54.067 53.050 0.003 0.000 0.863 280 N CB -0.261 38.264 38.487 0.063 0.000 0.983 280 N HN 0.202 nan 8.380 nan 0.000 0.429 281 S N 0.637 116.284 115.700 -0.088 0.000 2.359 281 S HA -0.043 4.427 4.470 -0.001 0.000 0.224 281 S C 1.825 176.333 174.600 -0.154 0.000 1.035 281 S CA 0.897 59.036 58.200 -0.101 0.000 1.018 281 S CB -0.139 63.009 63.200 -0.087 0.000 0.876 281 S HN 0.224 nan 8.310 nan 0.000 0.448 282 I N 0.308 120.735 120.570 -0.239 0.000 2.202 282 I HA -0.123 4.046 4.170 -0.001 0.000 0.242 282 I C 1.837 177.768 176.117 -0.311 0.000 1.091 282 I CA 1.051 62.150 61.300 -0.335 0.000 1.368 282 I CB -0.186 37.475 38.000 -0.565 0.000 1.058 282 I HN 0.283 nan 8.210 nan 0.000 0.410 283 M N 0.178 119.549 119.600 -0.382 0.000 2.691 283 M HA -0.028 4.452 4.480 -0.001 0.000 0.227 283 M C 1.492 177.722 176.300 -0.117 0.000 1.120 283 M CA 1.089 56.239 55.300 -0.251 0.000 1.034 283 M CB -0.377 32.043 32.600 -0.300 0.000 1.675 283 M HN -0.036 nan 8.290 nan 0.000 0.514 284 K N -1.664 118.679 120.400 -0.095 0.000 2.353 284 K HA 0.186 4.506 4.320 -0.001 0.000 0.195 284 K C -0.078 176.533 176.600 0.019 0.000 1.031 284 K CA -0.023 56.250 56.287 -0.023 0.000 1.079 284 K CB 0.476 32.971 32.500 -0.009 0.000 0.857 284 K HN 0.285 nan 8.250 nan 0.000 0.535 285 C N 1.201 120.487 119.300 -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 -0.007 0.000 1.217 285 C CA -0.981 58.040 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 0.122 120.517 120.400 -0.008 0.000 2.423 286 D HA 0.063 4.703 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 -0.055 53.925 54.000 -0.033 0.000 0.884 286 D CB 0.489 41.248 40.800 -0.068 0.000 1.199 286 D HN 0.317 nan 8.370 nan 0.000 0.438 287 I N 2.176 122.734 120.570 -0.020 0.000 2.208 287 I HA -0.209 3.961 4.170 -0.001 0.000 0.245 287 I C 1.849 177.974 176.117 0.013 0.000 1.097 287 I CA 1.250 62.550 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 0.879 121.278 120.400 -0.003 0.000 2.219 288 D HA -0.053 4.586 4.640 -0.001 0.000 0.205 288 D C 2.201 178.517 176.300 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 -1.908 118.663 120.570 0.002 0.000 3.603 289 I HA 0.083 4.253 4.170 -0.001 0.000 0.297 289 I C 1.866 178.022 176.117 0.065 0.000 1.269 289 I CA 0.031 61.364 61.300 0.055 0.000 1.361 289 I CB 0.067 38.074 38.000 0.012 0.000 1.063 289 I HN -0.277 nan 8.210 nan 0.000 0.448 290 R N 2.534 123.058 120.500 0.040 0.000 2.152 290 R HA -0.097 4.243 4.340 -0.001 0.000 0.232 290 R C 2.083 178.484 176.300 0.168 0.000 1.117 290 R CA 1.347 57.469 56.100 0.037 0.000 0.981 290 R CB -0.447 29.894 30.300 0.069 0.000 0.870 290 R HN 0.550 nan 8.270 nan 0.000 0.451 291 K N 0.839 121.344 120.400 0.175 0.000 2.211 291 K HA -0.122 4.198 4.320 -0.001 0.000 0.203 291 K C 0.910 177.616 176.600 0.176 0.000 1.050 291 K CA 1.367 57.778 56.287 0.206 0.000 0.945 291 K CB -0.067 32.509 32.500 0.127 0.000 0.732 291 K HN 0.045 nan 8.250 nan 0.000 0.451 292 D N 1.369 121.847 120.400 0.130 0.000 2.084 292 D HA -0.073 4.566 4.640 -0.001 0.000 0.196 292 D C 2.087 178.433 176.300 0.077 0.000 0.985 292 D CA 0.808 54.871 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 0.038 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 -1.215 40.766 42.059 -0.131 0.000 0.891 293 L HN 0.144 nan 8.230 nan 0.000 0.432 294 Y N -0.745 119.577 120.300 0.036 0.000 2.293 294 Y HA -0.077 4.473 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 0.953 59.077 58.100 0.041 0.000 1.202 294 Y CB -0.526 37.960 38.460 0.044 0.000 0.990 294 Y HN 0.148 nan 8.280 nan 0.000 0.537 295 A N -0.746 122.187 122.820 0.189 0.000 2.337 295 A HA 0.134 4.454 4.320 -0.001 0.000 0.227 295 A C 0.390 178.021 177.584 0.077 0.000 1.259 295 A CA 0.137 52.243 52.037 0.116 0.000 0.870 295 A CB -0.377 18.676 19.000 0.088 0.000 0.927 295 A HN 0.356 nan 8.150 nan 0.000 0.497 296 N N 0.530 119.271 118.700 0.069 0.000 2.673 296 N HA 0.068 4.808 4.740 -0.001 0.000 0.265 296 N C -1.476 174.052 175.510 0.031 0.000 1.709 296 N CA -0.149 52.925 53.050 0.040 0.000 0.792 296 N CB 0.390 38.893 38.487 0.025 0.000 1.286 296 N HN 0.305 nan 8.380 nan 0.000 0.506 297 N N 0.584 119.311 118.700 0.044 0.000 2.469 297 N HA 0.216 4.956 4.740 -0.001 0.000 0.239 297 N C -0.747 174.783 175.510 0.034 0.000 1.053 297 N CA -0.122 52.952 53.050 0.040 0.000 0.937 297 N CB 0.950 39.478 38.487 0.068 0.000 1.163 297 N HN 0.005 nan 8.380 nan 0.000 0.509 298 V N 3.949 123.876 119.914 0.022 0.000 2.481 298 V HA 0.355 4.474 4.120 -0.001 0.000 0.286 298 V C 0.179 176.285 176.094 0.019 0.000 1.042 298 V CA -0.489 61.821 62.300 0.017 0.000 0.928 298 V CB 1.417 33.246 31.823 0.010 0.000 0.986 298 V HN 0.648 nan 8.190 nan 0.000 0.462 299 M N 4.644 124.255 119.600 0.018 0.000 2.336 299 M HA 0.576 5.056 4.480 -0.001 0.000 0.342 299 M C -0.198 176.105 176.300 0.005 0.000 1.128 299 M CA 0.288 55.598 55.300 0.017 0.000 1.016 299 M CB 1.833 34.446 32.600 0.021 0.000 1.665 299 M HN 0.840 nan 8.290 nan 0.000 0.445 300 S N 2.143 117.846 115.700 0.005 0.000 2.579 300 S HA 1.016 5.485 4.470 -0.001 0.000 0.272 300 S C -0.520 174.075 174.600 -0.010 0.000 1.141 300 S CA -0.267 57.931 58.200 -0.003 0.000 0.843 300 S CB 1.878 65.086 63.200 0.013 0.000 1.122 300 S HN 1.408 nan 8.310 nan 0.000 0.468 301 G N -0.186 108.597 108.800 -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 1.664 nan 8.290 nan 0.000 0.654 302 G N -0.305 108.434 108.800 -0.102 0.000 2.469 302 G HA2 -0.063 3.896 3.960 -0.001 0.000 0.219 302 G HA3 -0.063 3.896 3.960 -0.001 0.000 0.219 302 G C 1.741 176.508 174.900 -0.221 0.000 1.150 302 G CA 2.360 47.368 45.100 -0.153 0.000 0.763 302 G HN 1.323 nan 8.290 nan 0.000 0.561 303 T N 0.534 114.983 114.554 -0.176 0.000 3.118 303 T HA -0.004 4.345 4.350 -0.001 0.000 0.260 303 T C 2.378 176.923 174.700 -0.258 0.000 1.139 303 T CA 1.554 63.510 62.100 -0.240 0.000 1.085 303 T CB -0.220 68.624 68.868 -0.040 0.000 0.934 303 T HN 0.561 nan 8.240 nan 0.000 0.518 304 T N -0.815 113.643 114.554 -0.161 0.000 3.188 304 T HA 0.217 4.567 4.350 -0.001 0.000 0.250 304 T C 1.615 176.248 174.700 -0.112 0.000 1.077 304 T CA -0.136 61.921 62.100 -0.073 0.000 0.967 304 T CB -0.248 68.605 68.868 -0.025 0.000 1.006 304 T HN 0.115 nan 8.240 nan 0.000 0.552 305 M N 0.264 119.707 119.600 -0.262 0.000 2.514 305 M HA 0.218 4.697 4.480 -0.001 0.000 0.258 305 M C -0.326 175.872 176.300 -0.170 0.000 1.119 305 M CA 0.095 55.266 55.300 -0.215 0.000 1.111 305 M CB -0.720 31.736 32.600 -0.241 0.000 1.390 305 M HN 0.279 nan 8.290 nan 0.000 0.475 306 Y N 2.155 122.458 120.300 0.006 0.000 2.846 306 Y HA -0.006 4.543 4.550 -0.001 0.000 0.352 306 Y C -1.785 174.088 175.900 -0.044 0.000 1.298 306 Y CA -1.713 56.400 58.100 0.022 0.000 1.634 306 Y CB -1.358 37.152 38.460 0.084 0.000 1.214 306 Y HN 0.106 nan 8.280 nan 0.000 0.529 307 P HA 0.010 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 1.587 64.581 63.100 -0.176 0.000 0.763 307 P CB 0.542 31.986 31.700 -0.426 0.000 0.806 308 G N 2.301 111.031 108.800 -0.117 0.000 2.143 308 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.248 308 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.248 308 G C 0.715 175.592 174.900 -0.039 0.000 0.991 308 G CA 0.255 45.292 45.100 -0.105 0.000 0.689 308 G HN 0.586 nan 8.290 nan 0.000 0.522 309 I N -0.089 120.509 120.570 0.047 0.000 2.406 309 I HA 0.271 4.441 4.170 -0.001 0.000 0.249 309 I C 2.711 178.903 176.117 0.125 0.000 1.122 309 I CA 2.050 63.444 61.300 0.157 0.000 1.431 309 I CB -0.108 38.006 38.000 0.189 0.000 1.087 309 I HN 0.307 nan 8.210 nan 0.000 0.424 310 A N 0.313 123.166 122.820 0.055 0.000 1.872 310 A HA -0.187 4.133 4.320 -0.001 0.000 0.214 310 A C 1.987 179.576 177.584 0.008 0.000 1.187 310 A CA 1.862 53.922 52.037 0.038 0.000 0.614 310 A CB -0.744 18.264 19.000 0.015 0.000 0.826 310 A HN 0.444 nan 8.150 nan 0.000 0.442 311 D N -0.527 119.854 120.400 -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 -0.328 40.417 40.800 -0.092 0.000 0.959 311 D HN 0.180 nan 8.370 nan 0.000 0.452 312 R N 0.217 120.631 120.500 -0.144 0.000 2.073 312 R HA -0.047 4.293 4.340 -0.001 0.000 0.234 312 R C 2.149 178.335 176.300 -0.190 0.000 1.134 312 R CA 0.696 56.636 56.100 -0.266 0.000 0.952 312 R CB -0.423 29.637 30.300 -0.400 0.000 0.850 312 R HN 0.200 nan 8.270 nan 0.000 0.433 313 M N 0.605 120.197 119.600 -0.012 0.000 2.229 313 M HA -0.138 4.342 4.480 -0.001 0.000 0.264 313 M C 2.064 178.396 176.300 0.054 0.000 1.063 313 M CA 1.284 56.637 55.300 0.088 0.000 1.114 313 M CB -0.682 32.025 32.600 0.178 0.000 1.387 313 M HN 0.094 nan 8.290 nan 0.000 0.420 314 Q N 0.378 120.188 119.800 0.016 0.000 2.030 314 Q HA -0.169 4.171 4.340 -0.001 0.000 0.204 314 Q C 1.920 177.915 176.000 -0.009 0.000 0.986 314 Q CA 1.398 57.208 55.803 0.012 0.000 0.843 314 Q CB -0.090 28.642 28.738 -0.010 0.000 0.904 314 Q HN 0.284 nan 8.270 nan 0.000 0.420 315 K N 0.432 120.798 120.400 -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 -0.089 0.000 1.048 315 K CA 0.365 56.605 56.287 -0.078 0.000 0.966 315 K CB 0.178 32.611 32.500 -0.113 0.000 0.754 315 K HN 0.197 nan 8.250 nan 0.000 0.466 316 E N 0.722 120.863 120.200 -0.099 0.000 2.072 316 E HA -0.094 4.256 4.350 -0.001 0.000 0.190 316 E C 1.997 178.614 176.600 0.029 0.000 0.982 316 E CA 0.964 57.300 56.400 -0.107 0.000 0.803 316 E CB 0.055 29.649 29.700 -0.176 0.000 0.755 316 E HN 0.445 nan 8.360 nan 0.000 0.453 317 I N -1.166 119.462 120.570 0.096 0.000 3.030 317 I HA -0.039 4.130 4.170 -0.001 0.000 0.270 317 I C 2.192 178.364 176.117 0.092 0.000 1.211 317 I CA 0.944 62.343 61.300 0.164 0.000 1.479 317 I CB -0.529 37.641 38.000 0.283 0.000 1.105 317 I HN -0.145 nan 8.210 nan 0.000 0.447 318 T N 0.929 115.500 114.554 0.030 0.000 2.684 318 T HA -0.111 4.239 4.350 -0.001 0.000 0.267 318 T C 1.930 176.609 174.700 -0.034 0.000 1.036 318 T CA 1.378 63.466 62.100 -0.019 0.000 1.148 318 T CB -0.795 68.056 68.868 -0.030 0.000 0.863 318 T HN 0.464 nan 8.240 nan 0.000 0.436 319 A N 0.033 122.832 122.820 -0.035 0.000 2.255 319 A HA 0.481 4.801 4.320 -0.001 0.000 0.206 319 A C 1.990 179.538 177.584 -0.060 0.000 1.193 319 A CA 0.306 52.315 52.037 -0.048 0.000 0.794 319 A CB -0.700 18.266 19.000 -0.057 0.000 0.794 319 A HN 0.581 nan 8.150 nan 0.000 0.481 320 L N -2.180 119.007 121.223 -0.059 0.000 2.803 320 L HA 0.349 4.689 4.340 -0.001 0.000 0.246 320 L C 1.173 178.019 176.870 -0.039 0.000 1.100 320 L CA 0.223 54.966 54.840 -0.162 0.000 0.919 320 L CB 0.251 42.088 42.059 -0.370 0.000 1.285 320 L HN 0.350 nan 8.230 nan 0.000 0.522 321 A N 0.887 123.738 122.820 0.052 0.000 2.340 321 A HA 0.513 4.833 4.320 -0.001 0.000 0.268 321 A C -2.323 175.226 177.584 -0.058 0.000 1.100 321 A CA -1.076 50.969 52.037 0.014 0.000 0.803 321 A CB -0.329 18.461 19.000 -0.350 0.000 1.043 321 A HN -0.029 nan 8.150 nan 0.000 0.488 322 P HA 0.117 nan 4.420 nan 0.000 0.263 322 P C 0.631 177.886 177.300 -0.075 0.000 1.195 322 P CA 0.171 63.250 63.100 -0.036 0.000 0.762 322 P CB 0.716 32.411 31.700 -0.007 0.000 0.799 323 S N 1.419 117.088 115.700 -0.051 0.000 2.462 323 S HA -0.146 4.324 4.470 -0.001 0.000 0.243 323 S C 1.579 176.149 174.600 -0.051 0.000 1.003 323 S CA 1.769 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 -0.986 113.541 114.554 -0.045 0.000 3.098 324 T HA 0.151 4.501 4.350 -0.001 0.000 0.266 324 T C 0.415 175.087 174.700 -0.046 0.000 1.145 324 T CA 0.372 62.452 62.100 -0.033 0.000 1.092 324 T CB -0.259 68.599 68.868 -0.017 0.000 0.908 324 T HN 0.168 nan 8.240 nan 0.000 0.526 325 M N 1.629 121.174 119.600 -0.091 0.000 2.409 325 M HA 0.448 4.928 4.480 -0.001 0.000 0.329 325 M C -0.340 175.900 176.300 -0.101 0.000 1.180 325 M CA -0.903 54.320 55.300 -0.128 0.000 1.053 325 M CB 1.582 33.990 32.600 -0.320 0.000 1.586 325 M HN -0.048 nan 8.290 nan 0.000 0.461 326 K N 3.175 123.545 120.400 -0.051 0.000 2.213 326 K HA 0.491 4.811 4.320 -0.001 0.000 0.270 326 K C -1.458 175.151 176.600 0.015 0.000 1.002 326 K CA -0.561 55.718 56.287 -0.013 0.000 0.868 326 K CB 0.679 33.191 32.500 0.018 0.000 1.093 326 K HN 0.581 nan 8.250 nan 0.000 0.454 327 I N 3.748 124.325 120.570 0.012 0.000 2.488 327 I HA 0.338 4.507 4.170 -0.001 0.000 0.299 327 I C -0.520 175.642 176.117 0.074 0.000 0.984 327 I CA -0.167 61.176 61.300 0.072 0.000 1.250 327 I CB 1.458 39.479 38.000 0.035 0.000 1.389 327 I HN 0.575 nan 8.210 nan 0.000 0.488 328 K N 6.413 126.872 120.400 0.097 0.000 2.635 328 K HA 0.392 4.712 4.320 -0.001 0.000 0.266 328 K C -1.883 174.756 176.600 0.065 0.000 1.033 328 K CA -0.461 55.864 56.287 0.065 0.000 0.919 328 K CB 0.868 33.400 32.500 0.052 0.000 1.289 328 K HN 0.338 nan 8.250 nan 0.000 0.463 329 I N 6.057 126.660 120.570 0.054 0.000 2.287 329 I HA 0.249 4.418 4.170 -0.001 0.000 0.290 329 I C -0.051 176.085 176.117 0.033 0.000 1.069 329 I CA -0.743 60.587 61.300 0.051 0.000 1.237 329 I CB -0.012 38.022 38.000 0.056 0.000 1.418 329 I HN 0.472 nan 8.210 nan 0.000 0.481 330 I N 5.291 125.878 120.570 0.028 0.000 2.371 330 I HA 0.443 4.613 4.170 -0.001 0.000 0.290 330 I C 0.653 176.777 176.117 0.013 0.000 1.028 330 I CA 0.165 61.474 61.300 0.015 0.000 1.345 330 I CB 1.329 39.336 38.000 0.010 0.000 1.407 330 I HN 0.657 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 5.067 4.320 -0.001 0.000 0.305 331 A C -2.549 175.028 177.584 -0.011 0.000 1.213 331 A CA -1.221 50.815 52.037 -0.001 0.000 0.745 331 A CB -0.184 18.816 19.000 0.001 0.000 1.161 331 A HN 0.459 nan 8.150 nan 0.000 0.445 332 P HA 0.275 nan 4.420 nan 0.000 0.274 332 P C -1.733 175.551 177.300 -0.026 0.000 1.246 332 P CA -1.228 61.863 63.100 -0.016 0.000 0.795 332 P CB 0.838 32.531 31.700 -0.012 0.000 1.006 333 P HA -0.119 nan 4.420 nan 0.000 0.218 333 P C 0.406 177.677 177.300 -0.048 0.000 1.152 333 P CA 1.478 64.558 63.100 -0.033 0.000 0.826 333 P CB 0.118 31.807 31.700 -0.019 0.000 0.790 334 E N 0.670 120.853 120.200 -0.028 0.000 2.494 334 E HA -0.074 4.276 4.350 -0.001 0.000 0.193 334 E C 1.902 178.455 176.600 -0.079 0.000 1.074 334 E CA 0.068 56.447 56.400 -0.034 0.000 0.867 334 E CB -1.135 28.595 29.700 0.050 0.000 0.924 334 E HN 0.410 nan 8.360 nan 0.000 0.502 335 R N 2.334 122.789 120.500 -0.075 0.000 2.204 335 R HA -0.297 4.043 4.340 -0.001 0.000 0.253 335 R C 1.548 177.774 176.300 -0.123 0.000 1.172 335 R CA 1.908 57.964 56.100 -0.072 0.000 0.994 335 R CB -0.780 29.484 30.300 -0.061 0.000 0.874 335 R HN 0.367 nan 8.270 nan 0.000 0.462 336 K N -0.610 119.635 120.400 -0.259 0.000 2.360 336 K HA -0.126 4.194 4.320 -0.001 0.000 0.201 336 K C 0.186 176.561 176.600 -0.376 0.000 1.046 336 K CA 1.180 57.251 56.287 -0.360 0.000 0.945 336 K CB -0.004 32.180 32.500 -0.527 0.000 0.750 336 K HN 0.321 nan 8.250 nan 0.000 0.464 337 Y N 0.779 121.099 120.300 0.033 0.000 2.696 337 Y HA 0.352 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 -1.360 56.794 58.100 0.091 0.000 1.189 337 Y CB 0.412 38.919 38.460 0.079 0.000 1.180 337 Y HN -0.005 nan 8.280 nan 0.000 0.538 338 S N 0.027 115.821 115.700 0.157 0.000 2.359 338 S HA -0.192 4.278 4.470 -0.001 0.000 0.223 338 S C 2.248 176.925 174.600 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 -0.038 119.955 119.914 0.132 0.000 2.250 339 V HA -0.259 3.861 4.120 -0.001 0.000 0.250 339 V C 1.836 178.003 176.094 0.122 0.000 1.060 339 V CA 2.235 64.602 62.300 0.112 0.000 1.030 339 V CB -0.729 31.165 31.823 0.119 0.000 0.643 339 V HN 0.710 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 -0.091 4.569 4.660 -0.001 0.000 0.301 340 W C 2.249 178.785 176.519 0.029 0.000 1.205 340 W CA 1.547 58.914 57.345 0.037 0.000 1.285 340 W CB -0.124 29.351 29.460 0.026 0.000 1.133 340 W HN 0.177 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 2.617 178.702 176.117 -0.054 0.000 1.117 341 I CA 1.444 62.828 61.300 0.139 0.000 1.404 341 I CB -1.176 36.954 38.000 0.216 0.000 1.071 341 I HN 0.133 nan 8.210 nan 0.000 0.419 342 G N 0.464 109.250 108.800 -0.022 0.000 2.432 342 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.219 342 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.219 342 G C 1.685 176.561 174.900 -0.041 0.000 1.135 342 G CA 0.843 45.951 45.100 0.014 0.000 0.767 342 G HN 0.502 nan 8.290 nan 0.000 0.550 343 G N 0.105 108.778 108.800 -0.211 0.000 2.408 343 G HA2 -0.102 3.858 3.960 -0.001 0.000 0.215 343 G HA3 -0.102 3.858 3.960 -0.001 0.000 0.215 343 G C 2.016 176.655 174.900 -0.435 0.000 1.156 343 G CA 1.323 46.217 45.100 -0.343 0.000 0.793 343 G HN 0.444 nan 8.290 nan 0.000 0.535 344 S N 0.048 115.415 115.700 -0.554 0.000 2.368 344 S HA -0.057 4.413 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 1.008 58.928 58.200 -0.465 0.000 0.999 344 S CB -0.246 62.653 63.200 -0.503 0.000 0.844 344 S HN 0.357 nan 8.310 nan 0.000 0.459 345 I N 0.823 121.301 120.570 -0.153 0.000 2.090 345 I HA -0.159 4.011 4.170 -0.001 0.000 0.236 345 I C 2.320 178.401 176.117 -0.060 0.000 1.064 345 I CA 1.108 62.368 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 1.109 122.292 121.223 -0.066 0.000 2.013 346 L HA -0.221 4.119 4.340 -0.001 0.000 0.212 346 L C 2.381 178.874 176.870 -0.628 0.000 1.073 346 L CA 2.373 57.033 54.840 -0.299 0.000 0.753 346 L CB -0.697 41.082 42.059 -0.467 0.000 0.890 346 L HN 0.230 nan 8.230 nan 0.000 0.432 347 A N -1.468 120.978 122.820 -0.623 0.000 2.067 347 A HA -0.067 4.252 4.320 -0.001 0.000 0.217 347 A C 2.323 179.869 177.584 -0.063 0.000 1.156 347 A CA 1.233 52.943 52.037 -0.545 0.000 0.683 347 A CB -0.753 18.091 19.000 -0.260 0.000 0.808 347 A HN 0.648 nan 8.150 nan 0.000 0.455 348 S N -0.828 114.839 115.700 -0.055 0.000 2.501 348 S HA 0.212 4.681 4.470 -0.001 0.000 0.220 348 S C 0.721 175.356 174.600 0.059 0.000 0.997 348 S CA -0.300 57.927 58.200 0.046 0.000 0.919 348 S CB -0.365 62.852 63.200 0.029 0.000 0.778 348 S HN 0.279 nan 8.310 nan 0.000 0.523 349 L N 3.082 124.318 121.223 0.022 0.000 2.514 349 L HA 0.109 4.449 4.340 -0.001 0.000 0.280 349 L C 1.343 178.274 176.870 0.102 0.000 1.223 349 L CA 0.451 55.323 54.840 0.053 0.000 0.864 349 L CB 0.351 42.432 42.059 0.037 0.000 1.118 349 L HN 0.354 nan 8.230 nan 0.000 0.494 350 S N 1.591 117.337 115.700 0.077 0.000 2.383 350 S HA -0.158 4.312 4.470 -0.001 0.000 0.229 350 S C 1.422 176.063 174.600 0.069 0.000 1.030 350 S CA 1.885 60.127 58.200 0.070 0.000 1.002 350 S CB -0.278 62.951 63.200 0.048 0.000 0.829 350 S HN 0.873 nan 8.310 nan 0.000 0.467 351 T N -0.765 113.826 114.554 0.063 0.000 3.107 351 T HA 0.258 4.607 4.350 -0.001 0.000 0.249 351 T C 1.063 175.772 174.700 0.015 0.000 1.096 351 T CA -0.139 61.981 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 1.814 121.684 119.950 -0.133 0.000 2.615 352 F HA 0.222 4.749 4.527 -0.001 0.000 0.297 352 F C 2.403 178.040 175.800 -0.273 0.000 1.124 352 F CA 0.111 57.936 58.000 -0.291 0.000 1.451 352 F CB -0.116 38.645 39.000 -0.398 0.000 1.103 352 F HN 0.025 nan 8.300 nan 0.000 0.569 353 Q N 0.700 120.488 119.800 -0.019 0.000 2.112 353 Q HA -0.223 4.116 4.340 -0.001 0.000 0.206 353 Q C 1.776 177.781 176.000 0.009 0.000 0.987 353 Q CA 1.874 57.773 55.803 0.159 0.000 0.858 353 Q CB -0.255 28.584 28.738 0.167 0.000 0.905 353 Q HN 0.540 nan 8.270 nan 0.000 0.420 354 Q N -0.986 118.747 119.800 -0.112 0.000 2.515 354 Q HA -0.068 4.271 4.340 -0.001 0.000 0.212 354 Q C 1.076 176.941 176.000 -0.225 0.000 0.970 354 Q CA 0.597 56.330 55.803 -0.116 0.000 0.941 354 Q CB -0.176 28.513 28.738 -0.082 0.000 0.998 354 Q HN 0.355 nan 8.270 nan 0.000 0.518 355 M N -1.314 117.964 119.600 -0.536 0.000 2.382 355 M HA 0.197 4.676 4.480 -0.001 0.000 0.247 355 M C -0.438 175.572 176.300 -0.484 0.000 1.104 355 M CA -0.166 54.793 55.300 -0.567 0.000 1.030 355 M CB 0.176 32.282 32.600 -0.825 0.000 1.424 355 M HN 0.079 nan 8.290 nan 0.000 0.486 356 W N 1.960 122.969 121.300 -0.486 0.000 2.443 356 W HA 0.011 4.670 4.660 -0.001 0.000 0.335 356 W C -0.050 176.490 176.519 0.036 0.000 1.382 356 W CA -0.542 56.711 57.345 -0.154 0.000 1.305 356 W CB 0.074 29.482 29.460 -0.087 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 0.460 0.000 2.436 357 I HA 0.010 4.179 4.170 -0.001 0.000 0.289 357 I C 1.036 177.401 176.117 0.413 0.000 1.083 357 I CA -0.283 61.240 61.300 0.373 0.000 1.372 357 I CB -0.739 37.501 38.000 0.399 0.000 1.408 357 I HN 0.327 nan 8.210 nan 0.000 0.516 358 T N 3.244 117.918 114.554 0.200 0.000 2.918 358 T HA 0.310 4.659 4.350 -0.001 0.000 0.283 358 T C 1.194 175.805 174.700 -0.149 0.000 1.001 358 T CA -0.832 61.327 62.100 0.099 0.000 1.041 358 T CB 1.362 70.255 68.868 0.042 0.000 1.028 358 T HN 0.521 nan 8.240 nan 0.000 0.511 359 K N 0.563 120.819 120.400 -0.239 0.000 2.228 359 K HA -0.210 4.109 4.320 -0.001 0.000 0.205 359 K C 2.041 178.529 176.600 -0.187 0.000 1.045 359 K CA 1.294 57.356 56.287 -0.376 0.000 0.931 359 K CB -0.557 31.860 32.500 -0.138 0.000 0.727 359 K HN 0.572 nan 8.250 nan 0.000 0.458 360 Q N 1.154 120.893 119.800 -0.103 0.000 1.967 360 Q HA -0.179 4.161 4.340 -0.001 0.000 0.202 360 Q C 1.951 177.909 176.000 -0.071 0.000 0.985 360 Q CA 1.976 57.738 55.803 -0.068 0.000 0.839 360 Q CB -0.208 28.507 28.738 -0.038 0.000 0.906 360 Q HN 0.494 nan 8.270 nan 0.000 0.423 361 E N -0.373 119.800 120.200 -0.046 0.000 2.086 361 E HA -0.234 4.116 4.350 -0.001 0.000 0.200 361 E C 1.769 178.353 176.600 -0.027 0.000 1.012 361 E CA 1.858 58.247 56.400 -0.018 0.000 0.812 361 E CB -0.436 29.285 29.700 0.035 0.000 0.743 361 E HN 0.377 nan 8.360 nan 0.000 0.453 362 Y N 1.677 121.823 120.300 -0.257 0.000 2.109 362 Y HA -0.207 4.342 4.550 -0.001 0.000 0.285 362 Y C 1.774 177.564 175.900 -0.184 0.000 1.131 362 Y CA 1.859 59.792 58.100 -0.278 0.000 1.121 362 Y CB -0.336 37.721 38.460 -0.672 0.000 0.987 362 Y HN 0.010 nan 8.280 nan 0.000 0.495 363 D N 0.066 120.303 120.400 -0.271 0.000 2.271 363 D HA -0.183 4.457 4.640 -0.001 0.000 0.207 363 D C 1.737 177.899 176.300 -0.230 0.000 0.983 363 D CA 1.685 55.519 54.000 -0.276 0.000 0.878 363 D CB -0.084 40.637 40.800 -0.131 0.000 0.920 363 D HN 0.621 nan 8.370 nan 0.000 0.479 364 E N -0.521 119.574 120.200 -0.175 0.000 2.216 364 E HA 0.148 4.497 4.350 -0.001 0.000 0.192 364 E C 1.620 178.148 176.600 -0.120 0.000 0.973 364 E CA 0.368 56.694 56.400 -0.124 0.000 0.851 364 E CB 0.401 30.054 29.700 -0.078 0.000 0.804 364 E HN 0.136 nan 8.360 nan 0.000 0.477 365 A N 0.561 123.305 122.820 -0.126 0.000 2.382 365 A HA 0.488 4.807 4.320 -0.001 0.000 0.228 365 A C 0.951 178.483 177.584 -0.086 0.000 1.217 365 A CA 0.543 52.535 52.037 -0.076 0.000 0.923 365 A CB 0.296 19.288 19.000 -0.013 0.000 0.979 365 A HN 0.232 nan 8.150 nan 0.000 0.515 366 G N -0.360 108.308 108.800 -0.219 0.000 2.829 366 G HA2 -0.140 3.819 3.960 -0.001 0.000 0.628 366 G HA3 -0.140 3.819 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 -0.223 0.000 0.864 366 G HN 0.059 nan 8.290 nan 0.000 0.544 367 P HA -0.003 nan 4.420 nan 0.000 0.223 367 P C 2.013 179.469 177.300 0.261 0.000 1.144 367 P CA 1.571 64.921 63.100 0.416 0.000 0.783 367 P CB 0.048 31.931 31.700 0.304 0.000 0.771 368 S N -0.642 115.166 115.700 0.180 0.000 2.374 368 S HA -0.217 4.253 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 59.424 58.200 0.172 0.000 1.024 368 S CB -1.037 62.227 63.200 0.106 0.000 0.861 368 S HN 0.048 nan 8.310 nan 0.000 0.456 369 I N 0.942 121.606 120.570 0.156 0.000 2.113 369 I HA -0.156 4.014 4.170 -0.001 0.000 0.242 369 I C 2.177 178.372 176.117 0.130 0.000 1.057 369 I CA 1.609 62.989 61.300 0.133 0.000 1.314 369 I CB -0.596 37.494 38.000 0.150 0.000 1.022 369 I HN 0.230 nan 8.210 nan 0.000 0.408 370 V N -0.486 119.533 119.914 0.176 0.000 2.951 370 V HA -0.192 3.928 4.120 -0.001 0.000 0.255 370 V C 2.450 178.585 176.094 0.067 0.000 1.088 370 V CA 1.651 64.026 62.300 0.126 0.000 1.109 370 V CB -0.888 31.035 31.823 0.166 0.000 0.724 370 V HN 0.724 nan 8.190 nan 0.000 0.471 371 H N 1.494 120.598 119.070 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 1.541 57.610 56.048 0.035 0.000 1.309 371 H CB -0.166 29.626 29.762 0.049 0.000 1.382 371 H HN 0.584 nan 8.280 nan 0.000 0.535 372 R N 0.000 120.337 120.500 -0.272 0.000 2.786 372 R HA 0.000 4.340 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