REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2w4u_1_L DATA FIRST_RESID 1 DATA SEQUENCE DEDETTALVC DNGSGLVKAG FAGDDAPRAV FPSIVGRPRH QGVMVGMGQK DATA SEQUENCE DSYVGDEAQS KRGILTLKYP IEHGIITNWD DMEKIWHHTF YNELRVAPEE DATA SEQUENCE HPTLLTEAPL NPKANREKMT QIMFETFNVP AMYVAIQAVL SLYASGRTTG DATA SEQUENCE IVLDSGDGVT HNVPIYEGYA LPHAIMRLDL AGRDLTDYLM KILTERGYSF DATA SEQUENCE VTTAEREIVR DIKEKLCYVA LDFENEMATA ASSSSLEKSY ELPDGQVITI DATA SEQUENCE GNERFRCPET LFQPSFIGME SAGIHETTYN SIMKCDIDIR KDLYANNVMS DATA SEQUENCE GGTTMYPGIA DRMQKEITAL APSTMKIKII APPERKYSVW IGGSILASLS DATA SEQUENCE TFQQMWITKQ EYDEAGPSIV HR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.287 176.300 -0.021 0.000 2.045 1 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 1 D CB 0.000 40.793 40.800 -0.012 0.000 0.688 2 E N 1.387 121.566 120.200 -0.035 0.000 2.196 2 E HA -0.235 4.113 4.350 -0.003 0.000 0.222 2 E C 1.032 177.578 176.600 -0.089 0.000 1.072 2 E CA 2.708 59.071 56.400 -0.063 0.000 0.902 2 E CB -0.206 29.460 29.700 -0.056 0.000 0.780 2 E HN 0.669 nan 8.360 nan 0.000 0.467 3 D N -2.149 118.214 120.400 -0.062 0.000 2.520 3 D HA 0.013 4.652 4.640 -0.003 0.000 0.223 3 D C 1.305 177.617 176.300 0.020 0.000 1.186 3 D CA 0.139 54.101 54.000 -0.064 0.000 0.821 3 D CB -0.485 40.229 40.800 -0.144 0.000 1.072 3 D HN 0.201 nan 8.370 nan 0.000 0.518 4 E N 1.360 121.582 120.200 0.037 0.000 2.085 4 E HA -0.228 4.120 4.350 -0.003 0.000 0.194 4 E C 1.354 178.002 176.600 0.079 0.000 0.994 4 E CA 2.195 58.636 56.400 0.067 0.000 0.801 4 E CB 0.035 29.763 29.700 0.047 0.000 0.743 4 E HN 0.404 nan 8.360 nan 0.000 0.453 5 T N -1.973 112.614 114.554 0.056 0.000 2.851 5 T HA -0.035 4.314 4.350 -0.003 0.000 0.262 5 T C 1.971 176.766 174.700 0.159 0.000 1.043 5 T CA 1.447 63.584 62.100 0.063 0.000 1.140 5 T CB -0.627 68.243 68.868 0.003 0.000 0.872 5 T HN 0.019 nan 8.240 nan 0.000 0.446 6 T N 2.219 116.857 114.554 0.139 0.000 3.035 6 T HA 0.386 4.734 4.350 -0.003 0.000 0.268 6 T C 1.034 175.917 174.700 0.304 0.000 1.109 6 T CA 0.504 62.732 62.100 0.213 0.000 1.119 6 T CB -0.460 68.356 68.868 -0.086 0.000 0.900 6 T HN 0.682 nan 8.240 nan 0.000 0.503 7 A N 1.753 124.694 122.820 0.202 0.000 2.409 7 A HA 0.577 4.895 4.320 -0.003 0.000 0.262 7 A C 0.059 177.756 177.584 0.188 0.000 1.113 7 A CA -0.389 51.749 52.037 0.168 0.000 0.790 7 A CB 0.030 19.185 19.000 0.259 0.000 1.046 7 A HN 0.450 nan 8.150 nan 0.000 0.496 8 L N 2.386 123.669 121.223 0.099 0.000 2.344 8 L HA 0.633 4.972 4.340 -0.003 0.000 0.272 8 L C -0.658 176.217 176.870 0.009 0.000 1.035 8 L CA -0.899 53.928 54.840 -0.023 0.000 0.807 8 L CB 1.705 43.709 42.059 -0.092 0.000 1.237 8 L HN 0.389 nan 8.230 nan 0.000 0.442 9 V N 1.283 121.189 119.914 -0.014 0.000 2.482 9 V HA 0.241 4.359 4.120 -0.003 0.000 0.295 9 V C -0.809 175.363 176.094 0.130 0.000 1.026 9 V CA -0.549 61.705 62.300 -0.076 0.000 0.856 9 V CB 1.912 33.410 31.823 -0.541 0.000 1.001 9 V HN 0.895 nan 8.190 nan 0.000 0.424 10 C N 4.422 123.775 119.300 0.088 0.000 2.316 10 C HA 0.653 5.111 4.460 -0.003 0.000 0.324 10 C C -0.526 174.553 174.990 0.148 0.000 1.226 10 C CA -0.461 58.643 59.018 0.142 0.000 1.450 10 C CB 0.265 28.040 27.740 0.059 0.000 2.123 10 C HN 0.952 nan 8.230 nan 0.000 0.454 11 D N 4.810 125.340 120.400 0.217 0.000 2.412 11 D HA 0.269 4.908 4.640 -0.003 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 2.896 121.642 118.700 0.077 0.000 2.422 12 N HA 0.430 5.169 4.740 -0.003 0.000 0.264 12 N C 0.177 175.683 175.510 -0.007 0.000 1.063 12 N CA -0.229 52.831 53.050 0.017 0.000 0.959 12 N CB 1.798 40.322 38.487 0.062 0.000 1.087 12 N HN 0.458 nan 8.380 nan 0.000 0.483 13 G N 0.047 108.818 108.800 -0.049 0.000 2.644 13 G HA2 0.265 4.223 3.960 -0.003 0.000 0.307 13 G HA3 0.265 4.223 3.960 -0.003 0.000 0.307 13 G C 0.483 175.361 174.900 -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 -0.820 114.874 115.700 -0.010 0.000 2.406 14 S HA 0.008 4.476 4.470 -0.003 0.000 0.228 14 S C 2.062 176.698 174.600 0.060 0.000 1.020 14 S CA 1.430 59.629 58.200 -0.003 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 0.075 108.901 108.800 0.044 0.000 2.828 15 G HA2 0.363 4.321 3.960 -0.003 0.000 0.201 15 G HA3 0.363 4.321 3.960 -0.003 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 1.208 122.408 121.223 -0.040 0.000 2.354 16 L HA 0.639 4.978 4.340 -0.003 0.000 0.269 16 L C -0.355 176.391 176.870 -0.207 0.000 1.005 16 L CA -1.166 53.606 54.840 -0.112 0.000 0.819 16 L CB 1.814 43.843 42.059 -0.051 0.000 1.311 16 L HN -0.124 nan 8.230 nan 0.000 0.423 17 V N 2.170 121.822 119.914 -0.436 0.000 2.539 17 V HA 0.503 4.621 4.120 -0.003 0.000 0.292 17 V C -0.178 175.710 176.094 -0.343 0.000 1.045 17 V CA -0.820 61.191 62.300 -0.481 0.000 0.945 17 V CB 1.801 33.049 31.823 -0.958 0.000 0.993 17 V HN 0.598 nan 8.190 nan 0.000 0.464 18 K N 2.943 123.242 120.400 -0.167 0.000 2.323 18 K HA 0.879 5.197 4.320 -0.003 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 34.370 32.500 -0.174 0.000 1.109 18 K HN 0.955 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 5.279 4.320 -0.003 0.000 0.290 19 A C -0.580 176.943 177.584 -0.102 0.000 1.126 19 A CA -0.204 51.846 52.037 0.021 0.000 0.695 19 A CB 1.684 20.697 19.000 0.021 0.000 1.290 19 A HN 0.784 nan 8.150 nan 0.000 0.414 20 G N -1.325 107.490 108.800 0.025 0.000 2.352 20 G HA2 0.503 4.462 3.960 -0.003 0.000 0.283 20 G HA3 0.503 4.462 3.960 -0.003 0.000 0.283 20 G C -1.666 173.144 174.900 -0.151 0.000 1.308 20 G CA -0.750 44.316 45.100 -0.056 0.000 0.892 20 G HN 0.898 nan 8.290 nan 0.000 0.504 21 F N 1.372 121.522 119.950 0.334 0.000 2.443 21 F HA 0.699 5.225 4.527 -0.003 0.000 0.335 21 F C 1.014 176.930 175.800 0.194 0.000 1.104 21 F CA -0.044 58.081 58.000 0.208 0.000 1.013 21 F CB 2.063 41.142 39.000 0.132 0.000 1.136 21 F HN 0.738 nan 8.300 nan 0.000 0.470 22 A N 1.987 124.931 122.820 0.207 0.000 2.520 22 A HA 0.462 4.781 4.320 -0.003 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 -0.675 18.354 19.000 0.049 0.000 1.004 22 A HN 1.433 nan 8.150 nan 0.000 0.499 23 G N 2.209 111.066 108.800 0.094 0.000 2.659 23 G HA2 -0.170 3.789 3.960 -0.003 0.000 0.202 23 G HA3 -0.170 3.789 3.960 -0.003 0.000 0.202 23 G C 0.044 175.036 174.900 0.154 0.000 1.186 23 G CA 0.118 45.286 45.100 0.113 0.000 0.783 23 G HN 0.763 nan 8.290 nan 0.000 0.521 24 D N 1.412 121.964 120.400 0.255 0.000 2.364 24 D HA 0.250 4.888 4.640 -0.003 0.000 0.236 24 D C 0.595 177.076 176.300 0.302 0.000 1.221 24 D CA 0.163 54.327 54.000 0.273 0.000 0.891 24 D CB 0.643 41.650 40.800 0.345 0.000 1.190 24 D HN 0.291 nan 8.370 nan 0.000 0.449 25 D N -0.798 119.731 120.400 0.215 0.000 2.333 25 D HA 0.176 4.815 4.640 -0.003 0.000 0.208 25 D C 0.178 176.617 176.300 0.232 0.000 0.984 25 D CA 0.487 54.605 54.000 0.196 0.000 0.873 25 D CB 0.685 41.554 40.800 0.114 0.000 0.935 25 D HN 0.355 nan 8.370 nan 0.000 0.521 26 A N 1.032 123.925 122.820 0.123 0.000 2.606 26 A HA 0.505 4.823 4.320 -0.003 0.000 0.293 26 A C -2.714 174.417 177.584 -0.755 0.000 1.082 26 A CA -1.178 50.747 52.037 -0.186 0.000 0.685 26 A CB 1.558 20.482 19.000 -0.127 0.000 1.284 26 A HN -0.245 nan 8.150 nan 0.000 0.408 27 P HA 0.109 nan 4.420 nan 0.000 0.264 27 P C 0.172 177.046 177.300 -0.709 0.000 1.193 27 P CA 0.103 62.269 63.100 -1.557 0.000 0.763 27 P CB 0.894 31.637 31.700 -1.596 0.000 0.810 28 R N 3.301 123.532 120.500 -0.448 0.000 2.148 28 R HA 0.111 4.449 4.340 -0.003 0.000 0.223 28 R C 0.397 176.607 176.300 -0.149 0.000 1.088 28 R CA 1.096 57.093 56.100 -0.171 0.000 0.985 28 R CB -0.307 29.998 30.300 0.008 0.000 0.880 28 R HN 0.619 nan 8.270 nan 0.000 0.451 29 A N -0.446 122.262 122.820 -0.187 0.000 2.381 29 A HA 0.636 4.954 4.320 -0.003 0.000 0.299 29 A C -1.543 176.041 177.584 -0.000 0.000 1.049 29 A CA -0.686 51.339 52.037 -0.021 0.000 0.715 29 A CB 1.913 20.965 19.000 0.087 0.000 1.222 29 A HN -0.032 nan 8.150 nan 0.000 0.428 30 V N 2.726 122.706 119.914 0.110 0.000 2.623 30 V HA 0.817 4.935 4.120 -0.003 0.000 0.304 30 V C -0.968 175.295 176.094 0.281 0.000 1.054 30 V CA -0.483 61.854 62.300 0.062 0.000 0.882 30 V CB 0.864 32.672 31.823 -0.024 0.000 1.002 30 V HN 1.174 nan 8.190 nan 0.000 0.424 31 F N 3.582 123.515 119.950 -0.029 0.000 2.725 31 F HA 0.826 5.351 4.527 -0.003 0.000 0.309 31 F C -3.138 172.644 175.800 -0.031 0.000 1.132 31 F CA -2.420 55.570 58.000 -0.017 0.000 0.957 31 F CB 1.335 40.338 39.000 0.005 0.000 1.286 31 F HN 0.316 nan 8.300 nan 0.000 0.440 32 P HA 0.022 nan 4.420 nan 0.000 0.269 32 P C -0.257 176.999 177.300 -0.074 0.000 1.209 32 P CA 0.015 63.109 63.100 -0.009 0.000 0.776 32 P CB 1.409 33.098 31.700 -0.018 0.000 0.876 33 S N 2.336 117.928 115.700 -0.180 0.000 3.548 33 S HA 0.262 4.730 4.470 -0.003 0.000 0.195 33 S C 0.331 174.723 174.600 -0.347 0.000 1.432 33 S CA -0.580 57.484 58.200 -0.227 0.000 1.087 33 S CB -1.276 61.822 63.200 -0.170 0.000 1.337 33 S HN 0.185 nan 8.310 nan 0.000 0.505 34 I N 0.351 120.725 120.570 -0.328 0.000 2.957 34 I HA 0.671 4.840 4.170 -0.003 0.000 0.310 34 I C -0.478 175.506 176.117 -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 1.556 121.360 119.914 -0.184 0.000 2.532 35 V HA 0.627 4.745 4.120 -0.003 0.000 0.294 35 V C 0.208 176.259 176.094 -0.072 0.000 1.036 35 V CA -0.438 61.799 62.300 -0.105 0.000 0.876 35 V CB 1.746 33.514 31.823 -0.093 0.000 1.012 35 V HN 1.045 nan 8.190 nan 0.000 0.432 36 G N 3.127 111.917 108.800 -0.017 0.000 2.371 36 G HA2 0.705 4.663 3.960 -0.003 0.000 0.326 36 G HA3 0.705 4.663 3.960 -0.003 0.000 0.326 36 G C -0.827 174.110 174.900 0.063 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 2.277 122.799 120.500 0.037 0.000 2.435 37 R HA 0.437 4.776 4.340 -0.003 0.000 0.308 37 R C -2.454 173.868 176.300 0.037 0.000 0.975 37 R CA -2.335 53.786 56.100 0.035 0.000 0.867 37 R CB 1.891 32.192 30.300 0.001 0.000 1.171 37 R HN 0.344 nan 8.270 nan 0.000 0.470 38 P HA -0.017 nan 4.420 nan 0.000 0.262 38 P C -0.239 177.048 177.300 -0.022 0.000 1.199 38 P CA 0.122 63.253 63.100 0.051 0.000 0.763 38 P CB 0.777 32.540 31.700 0.105 0.000 0.790 39 R N 2.025 122.481 120.500 -0.073 0.000 2.241 39 R HA -0.068 4.270 4.340 -0.003 0.000 0.224 39 R C 0.241 176.231 176.300 -0.516 0.000 1.101 39 R CA 1.051 56.991 56.100 -0.266 0.000 0.995 39 R CB -0.367 29.741 30.300 -0.321 0.000 0.870 39 R HN 0.713 nan 8.270 nan 0.000 0.463 40 H N -1.140 117.940 119.070 0.017 0.000 2.928 40 H HA 0.237 4.792 4.556 -0.002 0.000 0.371 40 H C -0.648 174.692 175.328 0.019 0.000 1.186 40 H CA -0.888 55.169 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 1.112 120.998 119.800 0.143 0.000 2.261 41 Q HA 0.587 4.926 4.340 -0.003 0.000 0.252 41 Q C 0.272 176.319 176.000 0.078 0.000 0.915 41 Q CA -0.099 55.755 55.803 0.086 0.000 0.915 41 Q CB 1.703 30.476 28.738 0.057 0.000 1.204 41 Q HN 0.974 nan 8.270 nan 0.000 0.421 42 G N -0.264 108.574 108.800 0.064 0.000 2.324 42 G HA2 0.401 4.359 3.960 -0.003 0.000 0.293 42 G HA3 0.401 4.359 3.960 -0.003 0.000 0.293 42 G C -1.407 173.526 174.900 0.055 0.000 1.297 42 G CA -0.124 45.007 45.100 0.051 0.000 0.853 42 G HN 0.651 nan 8.290 nan 0.000 0.535 43 V N -2.784 117.158 119.914 0.047 0.000 3.130 43 V HA 0.901 5.019 4.120 -0.003 0.000 0.310 43 V C 0.020 176.143 176.094 0.049 0.000 1.158 43 V CA -1.355 60.977 62.300 0.053 0.000 1.029 43 V CB 2.005 33.851 31.823 0.038 0.000 1.057 43 V HN 0.911 nan 8.190 nan 0.000 0.436 44 M N 1.478 121.115 119.600 0.061 0.000 2.291 44 M HA 0.458 4.936 4.480 -0.003 0.000 0.324 44 M C -0.038 176.284 176.300 0.035 0.000 1.148 44 M CA -0.652 54.676 55.300 0.047 0.000 1.104 44 M CB 1.330 33.967 32.600 0.060 0.000 1.483 44 M HN 0.580 nan 8.290 nan 0.000 0.467 45 V N 2.510 122.439 119.914 0.025 0.000 2.434 45 V HA 0.257 4.375 4.120 -0.003 0.000 0.281 45 V C 1.294 177.401 176.094 0.021 0.000 1.005 45 V CA 1.687 63.999 62.300 0.020 0.000 1.089 45 V CB -0.348 31.484 31.823 0.014 0.000 0.978 45 V HN 1.180 nan 8.190 nan 0.000 0.474 46 G N 4.471 113.283 108.800 0.020 0.000 2.234 46 G HA2 -0.236 3.723 3.960 -0.003 0.000 0.235 46 G HA3 -0.236 3.723 3.960 -0.003 0.000 0.235 46 G C -0.119 174.794 174.900 0.020 0.000 0.997 46 G CA 0.206 45.316 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 5.160 4.480 -0.003 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 0.028 0.000 0.982 47 M CB 1.423 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 -0.101 108.705 108.800 0.011 0.000 2.522 48 G HA2 0.320 4.279 3.960 -0.003 0.000 0.304 48 G HA3 0.320 4.279 3.960 -0.003 0.000 0.304 48 G C -0.816 174.086 174.900 0.004 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 0.212 120.013 119.800 0.001 0.000 2.286 49 Q HA 0.072 4.410 4.340 -0.003 0.000 0.290 49 Q C -0.227 175.751 176.000 -0.037 0.000 1.049 49 Q CA 0.812 56.615 55.803 -0.001 0.000 0.923 49 Q CB 0.867 29.605 28.738 0.000 0.000 1.183 49 Q HN 0.269 nan 8.270 nan 0.000 0.383 50 K N 2.711 123.079 120.400 -0.054 0.000 2.345 50 K HA 0.089 4.407 4.320 -0.003 0.000 0.255 50 K C 0.436 176.961 176.600 -0.125 0.000 0.934 50 K CA -0.319 55.867 56.287 -0.167 0.000 0.801 50 K CB 1.308 33.585 32.500 -0.372 0.000 1.137 50 K HN 0.614 nan 8.250 nan 0.000 0.424 51 D N 0.418 120.735 120.400 -0.138 0.000 2.289 51 D HA -0.045 4.593 4.640 -0.003 0.000 0.207 51 D C 0.273 176.521 176.300 -0.087 0.000 0.966 51 D CA 0.348 54.297 54.000 -0.085 0.000 0.868 51 D CB 0.638 41.393 40.800 -0.075 0.000 0.943 51 D HN 0.185 nan 8.370 nan 0.000 0.514 52 S N -1.772 113.817 115.700 -0.184 0.000 2.565 52 S HA 0.534 5.003 4.470 -0.003 0.000 0.269 52 S C -2.244 172.198 174.600 -0.264 0.000 1.153 52 S CA -0.729 57.393 58.200 -0.129 0.000 0.835 52 S CB 1.075 64.213 63.200 -0.103 0.000 1.122 52 S HN 0.111 nan 8.310 nan 0.000 0.462 53 Y N 0.492 120.749 120.300 -0.071 0.000 2.524 53 Y HA 0.725 5.273 4.550 -0.002 0.000 0.347 53 Y C -0.548 175.267 175.900 -0.143 0.000 1.005 53 Y CA -0.553 57.493 58.100 -0.091 0.000 1.025 53 Y CB 2.162 40.578 38.460 -0.074 0.000 1.275 53 Y HN 0.506 nan 8.280 nan 0.000 0.460 54 V N 1.869 121.748 119.914 -0.058 0.000 2.841 54 V HA 0.796 4.914 4.120 -0.003 0.000 0.310 54 V C 0.318 176.246 176.094 -0.277 0.000 1.090 54 V CA -0.254 61.913 62.300 -0.221 0.000 0.930 54 V CB 1.322 32.917 31.823 -0.380 0.000 1.014 54 V HN 1.105 nan 8.190 nan 0.000 0.425 55 G N 3.932 112.666 108.800 -0.110 0.000 2.531 55 G HA2 -0.292 3.666 3.960 -0.003 0.000 0.274 55 G HA3 -0.292 3.666 3.960 -0.003 0.000 0.274 55 G C 0.368 175.263 174.900 -0.008 0.000 1.159 55 G CA 0.953 46.080 45.100 0.045 0.000 0.969 55 G HN 0.754 nan 8.290 nan 0.000 0.554 56 D N 0.581 120.981 120.400 -0.000 0.000 2.149 56 D HA 0.111 4.750 4.640 -0.003 0.000 0.201 56 D C 2.196 178.477 176.300 -0.033 0.000 0.972 56 D CA 1.311 55.308 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 0.161 120.346 120.200 -0.025 0.000 2.204 57 E HA -0.138 4.210 4.350 -0.003 0.000 0.195 57 E C 1.981 178.492 176.600 -0.148 0.000 0.990 57 E CA 0.645 57.021 56.400 -0.039 0.000 0.821 57 E CB 0.011 29.782 29.700 0.119 0.000 0.750 57 E HN 0.287 nan 8.360 nan 0.000 0.477 58 A N 0.601 123.370 122.820 -0.084 0.000 1.970 58 A HA -0.170 4.148 4.320 -0.003 0.000 0.216 58 A C 2.046 179.558 177.584 -0.120 0.000 1.170 58 A CA 1.048 53.018 52.037 -0.111 0.000 0.645 58 A CB -0.161 18.799 19.000 -0.067 0.000 0.816 58 A HN 0.071 nan 8.150 nan 0.000 0.447 59 Q N 0.787 120.534 119.800 -0.089 0.000 2.049 59 Q HA -0.116 4.222 4.340 -0.003 0.000 0.198 59 Q C 2.335 178.293 176.000 -0.070 0.000 0.971 59 Q CA 2.428 58.191 55.803 -0.067 0.000 0.833 59 Q CB -0.481 28.234 28.738 -0.039 0.000 0.896 59 Q HN 0.706 nan 8.270 nan 0.000 0.434 60 S N -0.351 115.303 115.700 -0.078 0.000 2.399 60 S HA -0.122 4.346 4.470 -0.003 0.000 0.231 60 S C 1.260 175.796 174.600 -0.106 0.000 1.022 60 S CA 1.152 59.306 58.200 -0.076 0.000 0.983 60 S CB -0.201 62.958 63.200 -0.068 0.000 0.803 60 S HN 0.318 nan 8.310 nan 0.000 0.480 61 K N 1.248 121.545 120.400 -0.172 0.000 2.570 61 K HA 0.232 4.551 4.320 -0.003 0.000 0.210 61 K C 1.687 178.195 176.600 -0.154 0.000 1.048 61 K CA -0.247 55.918 56.287 -0.204 0.000 1.167 61 K CB 0.227 32.488 32.500 -0.399 0.000 0.892 61 K HN 0.538 nan 8.250 nan 0.000 0.480 62 R N -0.330 120.111 120.500 -0.099 0.000 2.152 62 R HA -0.070 4.269 4.340 -0.003 0.000 0.232 62 R C 1.801 178.078 176.300 -0.038 0.000 1.117 62 R CA 1.496 57.556 56.100 -0.067 0.000 0.981 62 R CB -0.613 29.662 30.300 -0.041 0.000 0.870 62 R HN 0.131 nan 8.270 nan 0.000 0.451 63 G N 2.451 111.232 108.800 -0.032 0.000 2.448 63 G HA2 -0.175 3.783 3.960 -0.003 0.000 0.219 63 G HA3 -0.175 3.783 3.960 -0.003 0.000 0.219 63 G C 1.472 176.378 174.900 0.011 0.000 1.127 63 G CA 0.928 46.023 45.100 -0.007 0.000 0.766 63 G HN 0.564 nan 8.290 nan 0.000 0.552 64 I N -2.187 118.382 120.570 -0.001 0.000 3.976 64 I HA 0.490 4.659 4.170 -0.003 0.000 0.337 64 I C -0.146 175.988 176.117 0.029 0.000 1.359 64 I CA -0.388 60.942 61.300 0.050 0.000 1.098 64 I CB 0.181 38.212 38.000 0.052 0.000 1.027 64 I HN -0.144 nan 8.210 nan 0.000 0.394 65 L N 0.589 121.807 121.223 -0.008 0.000 2.309 65 L HA 0.643 4.981 4.340 -0.003 0.000 0.261 65 L C -0.280 176.581 176.870 -0.015 0.000 1.021 65 L CA -0.849 53.985 54.840 -0.010 0.000 0.823 65 L CB 2.029 44.076 42.059 -0.020 0.000 1.366 65 L HN 0.034 nan 8.230 nan 0.000 0.423 66 T N -0.163 114.382 114.554 -0.014 0.000 2.756 66 T HA 0.559 4.907 4.350 -0.003 0.000 0.290 66 T C -0.226 174.465 174.700 -0.014 0.000 0.985 66 T CA -0.633 61.460 62.100 -0.013 0.000 0.955 66 T CB 0.677 69.535 68.868 -0.018 0.000 0.930 66 T HN 0.284 nan 8.240 nan 0.000 0.451 67 L N 3.241 124.456 121.223 -0.012 0.000 2.349 67 L HA 0.479 4.817 4.340 -0.003 0.000 0.275 67 L C 0.440 177.302 176.870 -0.013 0.000 1.115 67 L CA -0.318 54.501 54.840 -0.035 0.000 0.820 67 L CB 0.840 42.880 42.059 -0.031 0.000 1.135 67 L HN 0.654 nan 8.230 nan 0.000 0.445 68 K N 2.976 123.336 120.400 -0.067 0.000 2.501 68 K HA 0.381 4.699 4.320 -0.003 0.000 0.252 68 K C -1.610 174.936 176.600 -0.089 0.000 0.934 68 K CA -0.652 55.627 56.287 -0.013 0.000 0.797 68 K CB 2.251 34.739 32.500 -0.021 0.000 1.270 68 K HN 0.218 nan 8.250 nan 0.000 0.431 69 Y N 2.227 122.472 120.300 -0.091 0.000 2.518 69 Y HA 0.173 4.722 4.550 -0.003 0.000 0.344 69 Y C -1.666 174.145 175.900 -0.147 0.000 0.982 69 Y CA -1.911 56.119 58.100 -0.117 0.000 1.234 69 Y CB 0.929 39.318 38.460 -0.118 0.000 1.114 69 Y HN 0.540 nan 8.280 nan 0.000 0.515 70 P HA -0.108 nan 4.420 nan 0.000 0.221 70 P C -0.231 176.948 177.300 -0.202 0.000 1.145 70 P CA 1.432 64.427 63.100 -0.176 0.000 0.795 70 P CB 0.414 31.957 31.700 -0.261 0.000 0.775 71 I N 0.201 120.690 120.570 -0.135 0.000 2.405 71 I HA 0.165 4.334 4.170 -0.003 0.000 0.280 71 I C 0.254 176.306 176.117 -0.109 0.000 1.027 71 I CA -0.568 60.649 61.300 -0.138 0.000 1.161 71 I CB 1.251 39.173 38.000 -0.129 0.000 1.300 71 I HN -0.213 nan 8.210 nan 0.000 0.463 72 E N 6.027 126.153 120.200 -0.124 0.000 2.081 72 E HA 0.184 4.533 4.350 -0.003 0.000 0.281 72 E C -0.400 176.133 176.600 -0.112 0.000 0.986 72 E CA -0.401 55.886 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 0.467 nan 8.360 nan 0.000 0.398 73 H N 2.233 121.273 119.070 -0.050 0.000 2.839 73 H HA -0.219 4.335 4.556 -0.003 0.000 0.298 73 H C 1.080 176.409 175.328 0.003 0.000 1.224 73 H CA 1.101 57.128 56.048 -0.036 0.000 1.144 73 H CB -1.419 28.318 29.762 -0.043 0.000 1.372 73 H HN 1.000 nan 8.280 nan 0.000 0.408 74 G N -1.162 107.681 108.800 0.072 0.000 2.253 74 G HA2 -0.313 3.645 3.960 -0.003 0.000 0.251 74 G HA3 -0.313 3.645 3.960 -0.003 0.000 0.251 74 G C 0.274 175.199 174.900 0.042 0.000 0.998 74 G CA 0.275 45.418 45.100 0.072 0.000 0.621 74 G HN 0.391 nan 8.290 nan 0.000 0.524 75 I N 1.631 122.220 120.570 0.032 0.000 2.385 75 I HA 0.440 4.609 4.170 -0.003 0.000 0.294 75 I C 0.982 177.040 176.117 -0.097 0.000 0.988 75 I CA -1.599 59.704 61.300 0.005 0.000 1.265 75 I CB 1.259 39.286 38.000 0.046 0.000 1.388 75 I HN 0.048 nan 8.210 nan 0.000 0.480 76 I N 5.634 126.082 120.570 -0.203 0.000 2.436 76 I HA 0.023 4.192 4.170 -0.003 0.000 0.289 76 I C 1.314 177.141 176.117 -0.483 0.000 1.083 76 I CA 0.408 61.414 61.300 -0.491 0.000 1.372 76 I CB 0.522 37.939 38.000 -0.972 0.000 1.408 76 I HN 0.621 nan 8.210 nan 0.000 0.516 77 T N 3.559 117.893 114.554 -0.366 0.000 3.039 77 T HA 0.039 4.387 4.350 -0.003 0.000 0.250 77 T C 0.602 175.148 174.700 -0.256 0.000 1.052 77 T CA 0.506 62.472 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 -0.160 118.337 118.700 -0.338 0.000 2.483 78 N HA 0.229 4.967 4.740 -0.003 0.000 0.267 78 N C -0.594 174.735 175.510 -0.301 0.000 0.998 78 N CA -0.697 52.221 53.050 -0.221 0.000 0.918 78 N CB 0.741 39.160 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 0.033 4.692 4.660 -0.002 0.000 0.264 79 W C 1.977 178.501 176.519 0.008 0.000 1.264 79 W CA 0.111 57.458 57.345 0.004 0.000 1.306 79 W CB 0.231 29.724 29.460 0.054 0.000 1.110 79 W HN 0.621 nan 8.180 nan 0.000 0.606 80 D N 0.619 121.113 120.400 0.157 0.000 2.091 80 D HA -0.181 4.458 4.640 -0.003 0.000 0.199 80 D C 1.075 177.398 176.300 0.038 0.000 0.980 80 D CA 1.532 55.592 54.000 0.101 0.000 0.831 80 D CB -0.207 40.636 40.800 0.073 0.000 0.987 80 D HN -0.006 nan 8.370 nan 0.000 0.460 81 D N -0.012 120.375 120.400 -0.023 0.000 2.264 81 D HA -0.105 4.534 4.640 -0.003 0.000 0.208 81 D C 1.895 178.104 176.300 -0.153 0.000 0.966 81 D CA 0.482 54.436 54.000 -0.077 0.000 0.864 81 D CB -0.178 40.562 40.800 -0.100 0.000 0.933 81 D HN 0.273 nan 8.370 nan 0.000 0.499 82 M N 0.473 119.932 119.600 -0.234 0.000 2.160 82 M HA -0.048 4.431 4.480 -0.003 0.000 0.264 82 M C 1.879 177.929 176.300 -0.416 0.000 1.073 82 M CA 1.323 56.322 55.300 -0.502 0.000 1.142 82 M CB -0.147 32.028 32.600 -0.708 0.000 1.358 82 M HN -0.101 nan 8.290 nan 0.000 0.422 83 E N -0.234 119.968 120.200 0.004 0.000 2.160 83 E HA -0.258 4.090 4.350 -0.003 0.000 0.195 83 E C 1.853 178.692 176.600 0.399 0.000 0.991 83 E CA 1.352 58.010 56.400 0.430 0.000 0.810 83 E CB -0.013 29.922 29.700 0.392 0.000 0.742 83 E HN 0.504 nan 8.360 nan 0.000 0.466 84 K N 0.198 120.698 120.400 0.166 0.000 2.026 84 K HA -0.120 4.198 4.320 -0.003 0.000 0.208 84 K C 2.209 178.903 176.600 0.157 0.000 1.048 84 K CA 1.609 57.981 56.287 0.142 0.000 0.929 84 K CB -0.126 32.389 32.500 0.024 0.000 0.713 84 K HN 0.235 nan 8.250 nan 0.000 0.439 85 I N -0.305 120.262 120.570 -0.004 0.000 2.286 85 I HA -0.286 3.882 4.170 -0.003 0.000 0.248 85 I C 2.082 178.251 176.117 0.086 0.000 1.115 85 I CA 0.950 62.256 61.300 0.010 0.000 1.392 85 I CB -0.321 37.563 38.000 -0.193 0.000 1.065 85 I HN 0.345 nan 8.210 nan 0.000 0.418 86 W N 0.846 122.156 121.300 0.017 0.000 2.355 86 W HA -0.205 4.454 4.660 -0.002 0.000 0.309 86 W C 2.680 178.953 176.519 -0.411 0.000 1.206 86 W CA 1.628 58.766 57.345 -0.346 0.000 1.284 86 W CB -1.382 27.865 29.460 -0.355 0.000 1.145 86 W HN 0.320 nan 8.180 nan 0.000 0.502 87 H N -1.404 117.869 119.070 0.338 0.000 2.319 87 H HA -0.266 4.289 4.556 -0.003 0.000 0.297 87 H C 2.305 177.855 175.328 0.371 0.000 1.097 87 H CA 2.699 59.062 56.048 0.526 0.000 1.285 87 H CB -0.446 29.671 29.762 0.592 0.000 1.368 87 H HN 0.061 nan 8.280 nan 0.000 0.495 88 H N -0.637 118.658 119.070 0.375 0.000 2.352 88 H HA -0.119 4.435 4.556 -0.002 0.000 0.299 88 H C 2.050 177.423 175.328 0.074 0.000 1.097 88 H CA 2.348 58.524 56.048 0.214 0.000 1.311 88 H CB -0.293 29.546 29.762 0.128 0.000 1.377 88 H HN 0.416 nan 8.280 nan 0.000 0.504 89 T N 0.085 114.656 114.554 0.029 0.000 2.737 89 T HA -0.124 4.224 4.350 -0.003 0.000 0.265 89 T C 1.657 176.248 174.700 -0.183 0.000 1.038 89 T CA 1.484 63.548 62.100 -0.060 0.000 1.144 89 T CB -0.465 68.350 68.868 -0.088 0.000 0.866 89 T HN 0.172 nan 8.240 nan 0.000 0.434 90 F N 0.470 120.307 119.950 -0.189 0.000 2.060 90 F HA 0.086 4.611 4.527 -0.002 0.000 0.295 90 F C 2.247 177.840 175.800 -0.344 0.000 1.120 90 F CA 0.399 58.162 58.000 -0.395 0.000 1.205 90 F CB -1.270 37.298 39.000 -0.720 0.000 0.986 90 F HN 0.134 nan 8.300 nan 0.000 0.470 91 Y N -0.099 120.228 120.300 0.045 0.000 2.395 91 Y HA -0.049 4.499 4.550 -0.003 0.000 0.293 91 Y C 1.829 177.696 175.900 -0.056 0.000 1.123 91 Y CA 1.261 59.352 58.100 -0.015 0.000 1.227 91 Y CB -0.871 37.557 38.460 -0.054 0.000 1.012 91 Y HN 0.145 nan 8.280 nan 0.000 0.552 92 N N -1.273 117.419 118.700 -0.014 0.000 2.571 92 N HA -0.050 4.688 4.740 -0.003 0.000 0.195 92 N C 1.515 176.892 175.510 -0.222 0.000 1.040 92 N CA 0.407 53.366 53.050 -0.151 0.000 0.890 92 N CB 0.080 38.369 38.487 -0.330 0.000 1.233 92 N HN 0.012 nan 8.380 nan 0.000 0.435 93 E N 1.257 121.243 120.200 -0.357 0.000 2.015 93 E HA -0.012 4.336 4.350 -0.003 0.000 0.191 93 E C 1.800 178.340 176.600 -0.099 0.000 0.991 93 E CA 0.930 57.173 56.400 -0.261 0.000 0.802 93 E CB -0.082 29.433 29.700 -0.309 0.000 0.759 93 E HN 0.365 nan 8.360 nan 0.000 0.447 94 L N -0.280 120.905 121.223 -0.063 0.000 2.529 94 L HA 0.190 4.529 4.340 -0.003 0.000 0.223 94 L C 0.559 177.473 176.870 0.075 0.000 1.113 94 L CA -0.001 54.848 54.840 0.015 0.000 0.861 94 L CB -0.012 41.988 42.059 -0.098 0.000 1.012 94 L HN 0.059 nan 8.230 nan 0.000 0.461 95 R N -0.075 120.443 120.500 0.030 0.000 3.758 95 R HA -0.152 4.187 4.340 -0.003 0.000 0.299 95 R C -0.027 176.313 176.300 0.068 0.000 1.182 95 R CA 0.681 56.817 56.100 0.061 0.000 0.809 95 R CB -2.299 28.036 30.300 0.058 0.000 1.249 95 R HN 0.358 nan 8.270 nan 0.000 0.497 96 V N -2.982 116.939 119.914 0.011 0.000 2.973 96 V HA 0.842 4.961 4.120 -0.003 0.000 0.314 96 V C 0.654 176.693 176.094 -0.092 0.000 1.066 96 V CA -0.505 61.776 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 3.296 126.111 122.820 -0.007 0.000 2.289 97 A HA 0.691 5.009 4.320 -0.003 0.000 0.298 97 A C -1.086 176.409 177.584 -0.150 0.000 1.208 97 A CA -1.578 50.434 52.037 -0.040 0.000 0.845 97 A CB 0.607 19.654 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 63.782 63.100 -0.593 0.000 0.800 98 P CB 0.202 31.166 31.700 -1.227 0.000 0.787 99 E N 1.067 121.196 120.200 -0.117 0.000 2.515 99 E HA -0.142 4.207 4.350 -0.003 0.000 0.201 99 E C 1.070 177.636 176.600 -0.057 0.000 1.071 99 E CA 0.715 57.084 56.400 -0.051 0.000 0.880 99 E CB -0.568 29.135 29.700 0.005 0.000 0.828 99 E HN 0.508 nan 8.360 nan 0.000 0.540 100 E N 0.721 120.877 120.200 -0.074 0.000 2.812 100 E HA 0.063 4.412 4.350 -0.003 0.000 0.211 100 E C -0.535 175.854 176.600 -0.353 0.000 0.986 100 E CA -0.389 55.906 56.400 -0.175 0.000 1.119 100 E CB -0.124 29.467 29.700 -0.182 0.000 1.046 100 E HN 0.199 nan 8.360 nan 0.000 0.474 101 H N 1.495 120.462 119.070 -0.172 0.000 2.609 101 H HA 0.408 4.962 4.556 -0.003 0.000 0.344 101 H C -2.581 172.598 175.328 -0.248 0.000 1.040 101 H CA -1.716 54.225 56.048 -0.177 0.000 1.216 101 H CB 2.317 31.986 29.762 -0.155 0.000 1.529 101 H HN 0.034 nan 8.280 nan 0.000 0.519 102 P HA 0.072 nan 4.420 nan 0.000 0.271 102 P C -0.483 176.668 177.300 -0.248 0.000 1.216 102 P CA -0.105 62.701 63.100 -0.490 0.000 0.776 102 P CB 0.745 31.782 31.700 -1.105 0.000 0.881 103 T N 3.552 118.047 114.554 -0.099 0.000 2.833 103 T HA 0.414 4.763 4.350 -0.003 0.000 0.297 103 T C -0.386 174.491 174.700 0.295 0.000 1.015 103 T CA -0.436 61.699 62.100 0.058 0.000 0.963 103 T CB 0.219 69.041 68.868 -0.077 0.000 0.955 103 T HN 0.238 nan 8.240 nan 0.000 0.449 104 L N 5.458 126.876 121.223 0.325 0.000 2.264 104 L HA 0.628 4.967 4.340 -0.003 0.000 0.289 104 L C -1.041 175.887 176.870 0.097 0.000 1.044 104 L CA -0.540 54.457 54.840 0.260 0.000 0.807 104 L CB 0.320 42.433 42.059 0.090 0.000 1.192 104 L HN 0.562 nan 8.230 nan 0.000 0.425 105 L N 3.540 124.812 121.223 0.082 0.000 2.331 105 L HA 0.688 5.026 4.340 -0.003 0.000 0.268 105 L C 0.117 177.011 176.870 0.040 0.000 1.015 105 L CA -0.713 54.150 54.840 0.039 0.000 0.807 105 L CB 2.184 44.244 42.059 0.003 0.000 1.293 105 L HN 0.629 nan 8.230 nan 0.000 0.451 106 T N -2.145 112.444 114.554 0.059 0.000 2.908 106 T HA 0.646 4.994 4.350 -0.003 0.000 0.290 106 T C -0.722 174.013 174.700 0.060 0.000 1.034 106 T CA -0.812 61.313 62.100 0.041 0.000 1.010 106 T CB 2.192 71.084 68.868 0.040 0.000 1.068 106 T HN 0.742 nan 8.240 nan 0.000 0.481 107 E N 1.089 121.309 120.200 0.033 0.000 2.393 107 E HA 0.733 5.082 4.350 -0.003 0.000 0.265 107 E C -0.607 175.998 176.600 0.008 0.000 0.941 107 E CA -1.641 54.785 56.400 0.044 0.000 0.801 107 E CB 1.675 31.408 29.700 0.055 0.000 1.313 107 E HN 0.848 nan 8.360 nan 0.000 0.435 108 A N 0.998 123.823 122.820 0.009 0.000 2.287 108 A HA 0.382 4.701 4.320 -0.003 0.000 0.273 108 A C -1.756 175.767 177.584 -0.103 0.000 1.091 108 A CA -1.358 50.653 52.037 -0.043 0.000 0.817 108 A CB -0.147 18.865 19.000 0.019 0.000 1.069 108 A HN 0.631 nan 8.150 nan 0.000 0.492 109 P HA -0.170 nan 4.420 nan 0.000 0.218 109 P C 0.221 177.449 177.300 -0.119 0.000 1.165 109 P CA 1.619 64.555 63.100 -0.273 0.000 0.922 109 P CB 0.031 31.353 31.700 -0.629 0.000 0.794 110 L N -2.406 118.792 121.223 -0.042 0.000 3.100 110 L HA 0.274 4.612 4.340 -0.003 0.000 0.259 110 L C 0.255 177.150 176.870 0.042 0.000 1.316 110 L CA -0.698 54.146 54.840 0.007 0.000 0.992 110 L CB -0.406 41.670 42.059 0.027 0.000 1.390 110 L HN -0.142 nan 8.230 nan 0.000 0.550 111 N N 2.292 121.017 118.700 0.042 0.000 2.440 111 N HA 0.084 4.823 4.740 -0.003 0.000 0.265 111 N C -2.309 173.257 175.510 0.093 0.000 1.239 111 N CA -1.019 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 0.418 177.759 177.300 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 4.041 4.320 -0.003 0.000 0.209 113 K C 1.802 178.246 176.600 -0.260 0.000 1.047 113 K CA 2.072 58.265 56.287 -0.156 0.000 0.927 113 K CB -0.569 31.741 32.500 -0.316 0.000 0.716 113 K HN 0.496 nan 8.250 nan 0.000 0.454 114 A N 1.552 124.300 122.820 -0.120 0.000 1.969 114 A HA -0.161 4.157 4.320 -0.003 0.000 0.218 114 A C 1.720 179.281 177.584 -0.038 0.000 1.169 114 A CA 1.588 53.573 52.037 -0.087 0.000 0.635 114 A CB -0.356 18.620 19.000 -0.039 0.000 0.810 114 A HN 0.256 nan 8.150 nan 0.000 0.445 115 N N -0.451 118.297 118.700 0.079 0.000 2.171 115 N HA -0.090 4.648 4.740 -0.003 0.000 0.184 115 N C 1.803 177.432 175.510 0.197 0.000 1.021 115 N CA 1.326 54.517 53.050 0.233 0.000 0.854 115 N CB -0.399 38.330 38.487 0.404 0.000 0.994 115 N HN 0.555 nan 8.380 nan 0.000 0.426 116 R N 1.217 121.808 120.500 0.151 0.000 2.081 116 R HA -0.055 4.283 4.340 -0.003 0.000 0.235 116 R C 1.453 177.818 176.300 0.108 0.000 1.131 116 R CA 1.308 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 0.364 nan 8.270 nan 0.000 0.436 117 E N -0.043 120.186 120.200 0.047 0.000 2.110 117 E HA -0.218 4.130 4.350 -0.003 0.000 0.193 117 E C 1.877 178.468 176.600 -0.015 0.000 0.988 117 E CA 1.056 57.476 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 1.598 121.924 120.400 -0.123 0.000 2.031 118 K HA -0.095 4.223 4.320 -0.003 0.000 0.205 118 K C 2.171 178.674 176.600 -0.162 0.000 1.049 118 K CA 1.366 57.466 56.287 -0.312 0.000 0.939 118 K CB -0.194 31.781 32.500 -0.874 0.000 0.717 118 K HN 0.165 nan 8.250 nan 0.000 0.438 119 M N -1.292 118.349 119.600 0.068 0.000 2.460 119 M HA -0.037 4.442 4.480 -0.003 0.000 0.263 119 M C 1.014 177.329 176.300 0.026 0.000 1.071 119 M CA 1.657 57.118 55.300 0.268 0.000 1.096 119 M CB -0.467 32.415 32.600 0.471 0.000 1.408 119 M HN -0.112 nan 8.290 nan 0.000 0.463 120 T N 0.664 115.209 114.554 -0.015 0.000 2.894 120 T HA -0.096 4.252 4.350 -0.003 0.000 0.258 120 T C 1.932 176.548 174.700 -0.141 0.000 1.043 120 T CA 1.291 63.323 62.100 -0.114 0.000 1.141 120 T CB -0.213 68.652 68.868 -0.005 0.000 0.873 120 T HN 0.451 nan 8.240 nan 0.000 0.449 121 Q N 0.977 120.759 119.800 -0.029 0.000 2.077 121 Q HA -0.119 4.220 4.340 -0.003 0.000 0.206 121 Q C 2.200 178.224 176.000 0.041 0.000 0.989 121 Q CA 1.644 57.475 55.803 0.048 0.000 0.853 121 Q CB -0.436 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 0.046 120.651 120.570 0.059 0.000 2.500 122 I HA -0.237 3.932 4.170 -0.003 0.000 0.252 122 I C 2.443 178.644 176.117 0.141 0.000 1.142 122 I CA 0.401 61.779 61.300 0.130 0.000 1.451 122 I CB -0.198 37.995 38.000 0.322 0.000 1.093 122 I HN 0.184 nan 8.210 nan 0.000 0.430 123 M N -0.049 119.555 119.600 0.006 0.000 2.064 123 M HA -0.154 4.324 4.480 -0.003 0.000 0.260 123 M C 2.367 178.606 176.300 -0.102 0.000 1.073 123 M CA 2.094 57.348 55.300 -0.077 0.000 1.124 123 M CB -1.019 31.321 32.600 -0.435 0.000 1.326 123 M HN 0.115 nan 8.290 nan 0.000 0.410 124 F N 0.600 120.485 119.950 -0.109 0.000 2.163 124 F HA -0.094 4.432 4.527 -0.002 0.000 0.297 124 F C 2.416 178.208 175.800 -0.013 0.000 1.094 124 F CA 1.134 59.056 58.000 -0.129 0.000 1.290 124 F CB -0.710 38.033 39.000 -0.428 0.000 1.017 124 F HN 0.296 nan 8.300 nan 0.000 0.483 125 E N -1.040 119.271 120.200 0.186 0.000 2.250 125 E HA -0.067 4.282 4.350 -0.003 0.000 0.192 125 E C 1.941 178.584 176.600 0.072 0.000 0.986 125 E CA 1.450 57.948 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 0.428 nan 8.360 nan 0.000 0.482 126 T N -2.456 112.092 114.554 -0.010 0.000 2.990 126 T HA 0.088 4.437 4.350 -0.003 0.000 0.249 126 T C 1.285 175.851 174.700 -0.223 0.000 1.039 126 T CA -0.106 61.906 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 1.847 121.856 119.950 0.099 0.000 2.717 127 F HA 0.399 4.925 4.527 -0.003 0.000 0.295 127 F C 1.083 176.867 175.800 -0.027 0.000 1.117 127 F CA -0.643 57.385 58.000 0.046 0.000 1.361 127 F CB -0.451 38.548 39.000 -0.002 0.000 1.112 127 F HN 0.201 nan 8.300 nan 0.000 0.594 128 N N 0.845 119.645 118.700 0.167 0.000 2.738 128 N HA -0.180 4.559 4.740 -0.003 0.000 0.249 128 N C -0.638 174.921 175.510 0.083 0.000 1.047 128 N CA 0.579 53.712 53.050 0.138 0.000 0.707 128 N CB -1.438 37.114 38.487 0.109 0.000 0.937 128 N HN 0.108 nan 8.380 nan 0.000 0.545 129 V N -2.039 117.894 119.914 0.031 0.000 2.881 129 V HA 0.423 4.541 4.120 -0.003 0.000 0.303 129 V C -0.486 175.647 176.094 0.065 0.000 1.070 129 V CA -0.609 61.648 62.300 -0.072 0.000 1.074 129 V CB 0.862 32.542 31.823 -0.238 0.000 1.012 129 V HN 0.132 nan 8.190 nan 0.000 0.482 130 P HA 0.036 nan 4.420 nan 0.000 0.215 130 P C 0.393 177.789 177.300 0.160 0.000 1.153 130 P CA 2.127 65.249 63.100 0.036 0.000 0.853 130 P CB 0.284 31.936 31.700 -0.081 0.000 0.788 131 A N -1.402 121.468 122.820 0.084 0.000 2.612 131 A HA 0.738 5.056 4.320 -0.003 0.000 0.293 131 A C -0.732 176.889 177.584 0.063 0.000 1.075 131 A CA -0.591 51.566 52.037 0.200 0.000 0.680 131 A CB 1.151 20.152 19.000 0.002 0.000 1.279 131 A HN 0.106 nan 8.150 nan 0.000 0.411 132 M N -0.454 119.320 119.600 0.290 0.000 3.079 132 M HA 0.932 5.410 4.480 -0.003 0.000 0.277 132 M C -1.067 175.591 176.300 0.596 0.000 1.317 132 M CA -0.709 54.779 55.300 0.313 0.000 0.793 132 M CB 1.386 33.868 32.600 -0.197 0.000 1.690 132 M HN 1.187 nan 8.290 nan 0.000 0.451 133 Y N -0.832 119.624 120.300 0.260 0.000 2.457 133 Y HA 0.648 5.196 4.550 -0.003 0.000 0.322 133 Y C -2.364 173.581 175.900 0.074 0.000 1.218 133 Y CA -1.097 57.093 58.100 0.150 0.000 1.116 133 Y CB 1.676 40.180 38.460 0.074 0.000 1.335 133 Y HN 0.717 nan 8.280 nan 0.000 0.452 134 V N 5.704 125.375 119.914 -0.404 0.000 2.350 134 V HA 0.819 4.937 4.120 -0.003 0.000 0.285 134 V C 0.031 175.913 176.094 -0.353 0.000 1.014 134 V CA -0.208 61.953 62.300 -0.232 0.000 0.831 134 V CB 0.928 32.668 31.823 -0.138 0.000 1.000 134 V HN 0.902 nan 8.190 nan 0.000 0.433 135 A N 5.772 128.526 122.820 -0.111 0.000 2.293 135 A HA 0.831 5.150 4.320 -0.003 0.000 0.302 135 A C -0.328 177.229 177.584 -0.046 0.000 1.119 135 A CA -0.548 51.462 52.037 -0.045 0.000 0.823 135 A CB 0.539 19.575 19.000 0.060 0.000 1.097 135 A HN 0.757 nan 8.150 nan 0.000 0.491 136 I N 1.222 121.764 120.570 -0.046 0.000 2.472 136 I HA 0.061 4.229 4.170 -0.003 0.000 0.290 136 I C 1.432 177.525 176.117 -0.040 0.000 1.016 136 I CA 0.009 61.279 61.300 -0.051 0.000 1.348 136 I CB 1.325 39.282 38.000 -0.071 0.000 1.417 136 I HN 0.902 nan 8.210 nan 0.000 0.521 137 Q N 4.202 123.977 119.800 -0.042 0.000 1.993 137 Q HA -0.220 4.118 4.340 -0.003 0.000 0.202 137 Q C 2.231 178.219 176.000 -0.020 0.000 0.984 137 Q CA 2.005 57.796 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 0.442 123.233 122.820 -0.048 0.000 1.997 138 A HA -0.197 4.122 4.320 -0.003 0.000 0.221 138 A C 2.331 179.906 177.584 -0.015 0.000 1.172 138 A CA 1.666 53.682 52.037 -0.034 0.000 0.645 138 A CB -0.837 18.125 19.000 -0.064 0.000 0.813 138 A HN 0.244 nan 8.150 nan 0.000 0.454 139 V N -0.220 119.679 119.914 -0.025 0.000 2.427 139 V HA -0.224 3.894 4.120 -0.003 0.000 0.248 139 V C 2.473 178.589 176.094 0.037 0.000 1.051 139 V CA 1.868 64.164 62.300 -0.007 0.000 1.048 139 V CB -0.651 31.154 31.823 -0.031 0.000 0.666 139 V HN 0.590 nan 8.190 nan 0.000 0.456 140 L N -0.692 120.552 121.223 0.034 0.000 2.156 140 L HA -0.079 4.259 4.340 -0.003 0.000 0.208 140 L C 2.595 179.518 176.870 0.088 0.000 1.095 140 L CA 1.094 55.980 54.840 0.075 0.000 0.770 140 L CB -0.559 41.516 42.059 0.026 0.000 0.914 140 L HN 0.251 nan 8.230 nan 0.000 0.439 141 S N 0.203 115.935 115.700 0.054 0.000 2.368 141 S HA -0.163 4.306 4.470 -0.003 0.000 0.225 141 S C 1.890 176.513 174.600 0.039 0.000 1.030 141 S CA 1.185 59.411 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 0.216 nan 8.310 nan 0.000 0.459 142 L N 0.545 121.797 121.223 0.049 0.000 2.012 142 L HA -0.109 4.229 4.340 -0.003 0.000 0.210 142 L C 2.073 178.977 176.870 0.056 0.000 1.073 142 L CA 1.792 56.659 54.840 0.045 0.000 0.748 142 L CB -0.751 41.336 42.059 0.046 0.000 0.891 142 L HN 0.403 nan 8.230 nan 0.000 0.431 143 Y N 0.023 120.303 120.300 -0.034 0.000 2.242 143 Y HA -0.145 4.403 4.550 -0.003 0.000 0.291 143 Y C 2.287 178.165 175.900 -0.037 0.000 1.137 143 Y CA 1.279 59.355 58.100 -0.040 0.000 1.181 143 Y CB -0.587 37.842 38.460 -0.052 0.000 0.989 143 Y HN 0.217 nan 8.280 nan 0.000 0.527 144 A N -0.739 121.966 122.820 -0.191 0.000 2.125 144 A HA -0.110 4.209 4.320 -0.003 0.000 0.219 144 A C 2.120 179.606 177.584 -0.163 0.000 1.156 144 A CA 1.470 53.380 52.037 -0.213 0.000 0.671 144 A CB -1.028 17.938 19.000 -0.057 0.000 0.794 144 A HN 0.483 nan 8.150 nan 0.000 0.459 145 S N -1.825 113.806 115.700 -0.114 0.000 2.622 145 S HA 0.423 4.892 4.470 -0.003 0.000 0.236 145 S C 1.332 175.874 174.600 -0.096 0.000 0.956 145 S CA 0.887 59.040 58.200 -0.079 0.000 0.971 145 S CB -0.542 62.636 63.200 -0.036 0.000 0.782 145 S HN 1.790 nan 8.310 nan 0.000 0.468 146 G N 2.389 111.085 108.800 -0.174 0.000 2.498 146 G HA2 -0.352 3.606 3.960 -0.003 0.000 0.229 146 G HA3 -0.352 3.606 3.960 -0.003 0.000 0.229 146 G C 0.349 175.194 174.900 -0.091 0.000 1.156 146 G CA 0.175 45.178 45.100 -0.161 0.000 0.680 146 G HN 0.930 nan 8.290 nan 0.000 0.512 147 R N 0.433 120.911 120.500 -0.036 0.000 2.574 147 R HA 0.668 5.006 4.340 -0.003 0.000 0.266 147 R C 1.115 177.449 176.300 0.056 0.000 1.157 147 R CA 0.597 56.701 56.100 0.006 0.000 1.187 147 R CB 0.347 30.643 30.300 -0.007 0.000 1.179 147 R HN 0.500 nan 8.270 nan 0.000 0.600 148 T N -3.827 110.737 114.554 0.017 0.000 2.975 148 T HA 0.166 4.514 4.350 -0.003 0.000 0.261 148 T C 0.020 174.681 174.700 -0.066 0.000 0.984 148 T CA -0.193 61.908 62.100 0.000 0.000 0.911 148 T CB 0.396 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 5.098 4.350 -0.003 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 1.833 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 1.197 109.992 108.800 -0.009 0.000 2.315 150 G HA2 0.486 4.445 3.960 -0.003 0.000 0.294 150 G HA3 0.486 4.445 3.960 -0.003 0.000 0.294 150 G C -2.199 172.695 174.900 -0.010 0.000 1.300 150 G CA -0.766 44.333 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 4.822 4.170 -0.003 0.000 0.289 151 I C -0.828 175.281 176.117 -0.013 0.000 1.026 151 I CA -1.065 60.217 61.300 -0.031 0.000 1.078 151 I CB 1.791 39.754 38.000 -0.061 0.000 1.249 151 I HN 0.342 nan 8.210 nan 0.000 0.429 152 V N 7.884 127.790 119.914 -0.013 0.000 2.407 152 V HA 0.271 4.390 4.120 -0.003 0.000 0.278 152 V C -0.112 175.989 176.094 0.011 0.000 1.037 152 V CA -0.581 61.719 62.300 0.001 0.000 0.900 152 V CB 1.488 33.309 31.823 -0.003 0.000 0.983 152 V HN 0.570 nan 8.190 nan 0.000 0.459 153 L N 4.917 126.154 121.223 0.023 0.000 2.255 153 L HA 0.585 4.924 4.340 -0.003 0.000 0.289 153 L C -0.508 176.381 176.870 0.033 0.000 1.046 153 L CA 0.267 55.126 54.840 0.032 0.000 0.816 153 L CB 0.916 42.998 42.059 0.039 0.000 1.197 153 L HN 0.628 nan 8.230 nan 0.000 0.427 154 D N 2.894 123.324 120.400 0.051 0.000 2.308 154 D HA 0.504 5.142 4.640 -0.003 0.000 0.242 154 D C -1.421 174.913 176.300 0.058 0.000 1.059 154 D CA 0.019 54.051 54.000 0.053 0.000 0.830 154 D CB 1.867 42.704 40.800 0.062 0.000 1.161 154 D HN 0.423 nan 8.370 nan 0.000 0.494 155 S N 1.940 117.657 115.700 0.029 0.000 2.750 155 S HA 0.682 5.151 4.470 -0.003 0.000 0.276 155 S C 0.003 174.602 174.600 -0.001 0.000 1.165 155 S CA -0.384 57.823 58.200 0.010 0.000 1.047 155 S CB 0.737 63.933 63.200 -0.006 0.000 1.056 155 S HN 0.550 nan 8.310 nan 0.000 0.481 156 G N 2.686 111.492 108.800 0.011 0.000 3.387 156 G HA2 0.264 4.222 3.960 -0.003 0.000 0.194 156 G HA3 0.264 4.222 3.960 -0.003 0.000 0.194 156 G C 0.248 175.148 174.900 0.001 0.000 1.417 156 G CA 0.121 45.223 45.100 0.002 0.000 0.777 156 G HN 0.587 nan 8.290 nan 0.000 0.721 157 D N -1.401 119.003 120.400 0.006 0.000 2.338 157 D HA 0.161 4.799 4.640 -0.003 0.000 0.224 157 D C 2.202 178.497 176.300 -0.008 0.000 0.967 157 D CA 1.333 55.332 54.000 -0.002 0.000 0.896 157 D CB 0.163 40.964 40.800 0.001 0.000 1.028 157 D HN 0.363 nan 8.370 nan 0.000 0.493 158 G N -0.502 108.300 108.800 0.004 0.000 2.743 158 G HA2 0.271 4.230 3.960 -0.003 0.000 0.206 158 G HA3 0.271 4.230 3.960 -0.003 0.000 0.206 158 G C 0.085 175.105 174.900 0.201 0.000 1.115 158 G CA 0.387 45.510 45.100 0.038 0.000 0.782 158 G HN 0.211 nan 8.290 nan 0.000 0.524 159 V N -1.449 118.528 119.914 0.105 0.000 2.914 159 V HA 0.788 4.906 4.120 -0.003 0.000 0.314 159 V C -0.601 175.463 176.094 -0.051 0.000 1.084 159 V CA -0.819 61.479 62.300 -0.003 0.000 0.963 159 V CB 1.467 33.262 31.823 -0.048 0.000 1.025 159 V HN -0.076 nan 8.190 nan 0.000 0.432 160 T N 1.492 115.947 114.554 -0.165 0.000 2.885 160 T HA 0.756 5.104 4.350 -0.003 0.000 0.285 160 T C -1.039 173.515 174.700 -0.243 0.000 1.019 160 T CA -0.243 61.782 62.100 -0.125 0.000 1.010 160 T CB 1.186 69.990 68.868 -0.107 0.000 1.022 160 T HN 0.948 nan 8.240 nan 0.000 0.466 161 H N 0.665 119.714 119.070 -0.035 0.000 3.008 161 H HA 0.513 5.067 4.556 -0.003 0.000 0.354 161 H C -0.985 174.320 175.328 -0.038 0.000 1.252 161 H CA -0.890 55.135 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 0.592 119.364 118.700 0.120 0.000 2.448 162 N HA 0.443 5.181 4.740 -0.003 0.000 0.279 162 N C -1.689 173.821 175.510 -0.001 0.000 1.025 162 N CA -0.500 52.571 53.050 0.034 0.000 0.898 162 N CB 2.343 40.831 38.487 0.001 0.000 1.303 162 N HN 0.123 nan 8.380 nan 0.000 0.495 163 V N 3.147 123.041 119.914 -0.033 0.000 2.357 163 V HA 0.460 4.578 4.120 -0.003 0.000 0.281 163 V C -2.363 173.680 176.094 -0.085 0.000 1.015 163 V CA -1.778 60.473 62.300 -0.083 0.000 0.827 163 V CB 1.470 33.226 31.823 -0.112 0.000 1.018 163 V HN 0.526 nan 8.190 nan 0.000 0.432 164 P HA 0.428 nan 4.420 nan 0.000 0.276 164 P C -0.663 176.585 177.300 -0.085 0.000 1.243 164 P CA 0.069 63.118 63.100 -0.086 0.000 0.768 164 P CB 0.684 32.322 31.700 -0.103 0.000 0.856 165 I N 3.891 124.439 120.570 -0.036 0.000 2.465 165 I HA 0.369 4.538 4.170 -0.003 0.000 0.291 165 I C -0.812 175.342 176.117 0.063 0.000 1.014 165 I CA -0.870 60.418 61.300 -0.020 0.000 1.093 165 I CB 1.627 39.607 38.000 -0.034 0.000 1.267 165 I HN 0.294 nan 8.210 nan 0.000 0.431 166 Y N 5.544 125.853 120.300 0.015 0.000 2.326 166 Y HA 0.289 4.837 4.550 -0.003 0.000 0.331 166 Y C 0.357 176.310 175.900 0.089 0.000 0.962 166 Y CA -0.601 57.533 58.100 0.058 0.000 1.167 166 Y CB 0.904 39.414 38.460 0.083 0.000 1.148 166 Y HN 0.604 nan 8.280 nan 0.000 0.463 167 E N 4.269 124.212 120.200 -0.428 0.000 2.365 167 E HA -0.286 4.062 4.350 -0.003 0.000 0.237 167 E C 1.127 177.715 176.600 -0.020 0.000 1.238 167 E CA 1.579 57.846 56.400 -0.222 0.000 0.718 167 E CB -1.386 28.180 29.700 -0.224 0.000 1.218 167 E HN 1.230 nan 8.360 nan 0.000 0.387 168 G N -0.632 108.170 108.800 0.004 0.000 2.232 168 G HA2 -0.371 3.587 3.960 -0.003 0.000 0.226 168 G HA3 -0.371 3.587 3.960 -0.003 0.000 0.226 168 G C -0.125 174.832 174.900 0.095 0.000 0.996 168 G CA 0.098 45.217 45.100 0.032 0.000 0.626 168 G HN 0.361 nan 8.290 nan 0.000 0.509 169 Y N 2.772 123.088 120.300 0.026 0.000 2.425 169 Y HA 0.678 5.226 4.550 -0.003 0.000 0.347 169 Y C 0.558 176.479 175.900 0.035 0.000 0.976 169 Y CA -0.739 57.382 58.100 0.035 0.000 1.190 169 Y CB 0.453 38.950 38.460 0.062 0.000 1.136 169 Y HN 0.681 nan 8.280 nan 0.000 0.517 170 A N 7.032 129.614 122.820 -0.397 0.000 2.511 170 A HA 0.283 4.601 4.320 -0.003 0.000 0.242 170 A C -0.536 176.596 177.584 -0.753 0.000 1.069 170 A CA -0.347 51.439 52.037 -0.419 0.000 0.763 170 A CB -0.192 18.641 19.000 -0.279 0.000 1.001 170 A HN 0.906 nan 8.150 nan 0.000 0.498 171 L N 5.901 126.816 121.223 -0.514 0.000 2.328 171 L HA 0.221 4.560 4.340 -0.003 0.000 0.280 171 L C -1.022 175.503 176.870 -0.574 0.000 1.111 171 L CA -1.542 52.972 54.840 -0.543 0.000 0.909 171 L CB 0.928 42.782 42.059 -0.341 0.000 1.277 171 L HN 0.656 nan 8.230 nan 0.000 0.433 172 P HA -0.279 nan 4.420 nan 0.000 0.219 172 P C 0.989 178.150 177.300 -0.232 0.000 1.158 172 P CA 1.807 64.775 63.100 -0.219 0.000 0.895 172 P CB -0.220 31.474 31.700 -0.009 0.000 0.792 173 H N -1.719 117.338 119.070 -0.022 0.000 2.553 173 H HA 0.464 5.019 4.556 -0.003 0.000 0.269 173 H C 1.197 176.510 175.328 -0.024 0.000 1.011 173 H CA 0.830 56.870 56.048 -0.012 0.000 1.150 173 H CB -0.414 29.349 29.762 0.000 0.000 1.339 173 H HN 0.185 nan 8.280 nan 0.000 0.604 174 A N 0.977 123.547 122.820 -0.417 0.000 2.456 174 A HA 0.275 4.593 4.320 -0.003 0.000 0.237 174 A C 0.869 178.368 177.584 -0.142 0.000 1.217 174 A CA -0.484 51.428 52.037 -0.208 0.000 0.962 174 A CB 0.296 19.155 19.000 -0.235 0.000 1.079 174 A HN 0.179 nan 8.150 nan 0.000 0.536 175 I N 2.338 122.819 120.570 -0.148 0.000 2.683 175 I HA 0.066 4.234 4.170 -0.003 0.000 0.286 175 I C -0.095 176.015 176.117 -0.012 0.000 1.175 175 I CA 0.770 62.026 61.300 -0.072 0.000 1.429 175 I CB 0.558 38.514 38.000 -0.073 0.000 1.371 175 I HN 0.258 nan 8.210 nan 0.000 0.569 176 M N 7.007 126.621 119.600 0.024 0.000 2.464 176 M HA 0.475 4.953 4.480 -0.003 0.000 0.308 176 M C -0.588 175.721 176.300 0.015 0.000 1.127 176 M CA -0.586 54.718 55.300 0.007 0.000 0.913 176 M CB 2.250 34.837 32.600 -0.022 0.000 1.689 176 M HN 0.536 nan 8.290 nan 0.000 0.445 177 R N 2.366 122.821 120.500 -0.076 0.000 2.534 177 R HA 0.730 5.068 4.340 -0.003 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 1.672 31.811 30.300 -0.268 0.000 1.170 177 R HN 0.642 nan 8.270 nan 0.000 0.446 178 L N 4.253 125.311 121.223 -0.275 0.000 2.372 178 L HA 0.386 4.724 4.340 -0.003 0.000 0.273 178 L C -1.192 175.532 176.870 -0.243 0.000 0.989 178 L CA -0.316 54.399 54.840 -0.208 0.000 0.841 178 L CB 1.743 43.708 42.059 -0.156 0.000 1.225 178 L HN 0.640 nan 8.230 nan 0.000 0.414 179 D N 5.842 126.077 120.400 -0.274 0.000 2.767 179 D HA 0.291 4.930 4.640 -0.003 0.000 0.231 179 D C -0.686 175.512 176.300 -0.171 0.000 1.105 179 D CA 0.483 54.279 54.000 -0.339 0.000 1.024 179 D CB -0.403 40.057 40.800 -0.565 0.000 1.123 179 D HN 0.380 nan 8.370 nan 0.000 0.470 180 L N -1.685 119.468 121.223 -0.117 0.000 2.528 180 L HA 0.864 5.203 4.340 -0.003 0.000 0.267 180 L C -0.941 175.895 176.870 -0.056 0.000 0.961 180 L CA -0.954 53.842 54.840 -0.073 0.000 0.866 180 L CB 1.568 43.568 42.059 -0.098 0.000 1.248 180 L HN -0.059 nan 8.230 nan 0.000 0.404 181 A N 2.578 125.387 122.820 -0.018 0.000 3.005 181 A HA 0.829 5.148 4.320 -0.003 0.000 0.282 181 A C 0.982 178.580 177.584 0.024 0.000 1.218 181 A CA -0.126 51.911 52.037 -0.001 0.000 0.703 181 A CB 0.033 19.036 19.000 0.006 0.000 1.387 181 A HN 1.093 nan 8.150 nan 0.000 0.592 182 G N -0.511 108.309 108.800 0.034 0.000 2.462 182 G HA2 -0.175 3.784 3.960 -0.003 0.000 0.220 182 G HA3 -0.175 3.784 3.960 -0.003 0.000 0.220 182 G C 1.440 176.364 174.900 0.039 0.000 1.121 182 G CA 1.366 46.500 45.100 0.057 0.000 0.758 182 G HN 0.713 nan 8.290 nan 0.000 0.559 183 R N 0.419 120.924 120.500 0.007 0.000 2.062 183 R HA -0.063 4.275 4.340 -0.003 0.000 0.231 183 R C 2.203 178.500 176.300 -0.004 0.000 1.136 183 R CA 1.845 57.934 56.100 -0.018 0.000 0.948 183 R CB -0.338 29.922 30.300 -0.067 0.000 0.845 183 R HN 0.286 nan 8.270 nan 0.000 0.430 184 D N 0.444 120.846 120.400 0.003 0.000 2.123 184 D HA -0.187 4.452 4.640 -0.003 0.000 0.196 184 D C 1.735 178.067 176.300 0.052 0.000 0.992 184 D CA 1.070 55.079 54.000 0.016 0.000 0.833 184 D CB -0.092 40.708 40.800 -0.001 0.000 0.954 184 D HN 0.128 nan 8.370 nan 0.000 0.455 185 L N 0.319 121.578 121.223 0.060 0.000 2.201 185 L HA -0.085 4.253 4.340 -0.003 0.000 0.212 185 L C 2.265 179.202 176.870 0.113 0.000 1.105 185 L CA 1.540 56.443 54.840 0.106 0.000 0.775 185 L CB -0.767 41.367 42.059 0.124 0.000 0.913 185 L HN 0.053 nan 8.230 nan 0.000 0.440 186 T N -1.416 113.175 114.554 0.062 0.000 2.942 186 T HA -0.097 4.251 4.350 -0.003 0.000 0.265 186 T C 1.293 175.984 174.700 -0.014 0.000 1.062 186 T CA 1.179 63.285 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 -0.025 120.387 120.400 0.020 0.000 2.277 187 D HA 0.020 4.658 4.640 -0.003 0.000 0.208 187 D C 1.437 177.767 176.300 0.049 0.000 0.962 187 D CA 0.429 54.437 54.000 0.013 0.000 0.865 187 D CB -0.169 40.642 40.800 0.019 0.000 0.939 187 D HN 0.410 nan 8.370 nan 0.000 0.510 188 Y N 1.001 121.285 120.300 -0.028 0.000 2.286 188 Y HA -0.033 4.516 4.550 -0.002 0.000 0.293 188 Y C 1.910 177.792 175.900 -0.029 0.000 1.124 188 Y CA 0.663 58.754 58.100 -0.015 0.000 1.178 188 Y CB -0.322 38.141 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 4.154 4.340 -0.003 0.000 0.208 189 L C 2.322 179.035 176.870 -0.263 0.000 1.077 189 L CA 2.225 56.916 54.840 -0.248 0.000 0.747 189 L CB -1.076 40.898 42.059 -0.142 0.000 0.896 189 L HN 0.396 nan 8.230 nan 0.000 0.432 190 M N 0.328 119.796 119.600 -0.221 0.000 2.151 190 M HA -0.299 4.179 4.480 -0.003 0.000 0.256 190 M C 2.203 178.445 176.300 -0.096 0.000 1.072 190 M CA 2.776 57.944 55.300 -0.220 0.000 1.090 190 M CB -0.495 32.016 32.600 -0.149 0.000 1.294 190 M HN 0.501 nan 8.290 nan 0.000 0.415 191 K N 0.542 120.876 120.400 -0.110 0.000 2.001 191 K HA -0.094 4.224 4.320 -0.003 0.000 0.208 191 K C 1.673 178.188 176.600 -0.141 0.000 1.048 191 K CA 2.282 58.520 56.287 -0.082 0.000 0.932 191 K CB -1.617 30.839 32.500 -0.074 0.000 0.715 191 K HN 0.653 nan 8.250 nan 0.000 0.437 192 I N -1.325 119.056 120.570 -0.315 0.000 2.850 192 I HA -0.055 4.113 4.170 -0.003 0.000 0.266 192 I C 1.658 177.714 176.117 -0.102 0.000 1.257 192 I CA 0.824 61.963 61.300 -0.269 0.000 1.465 192 I CB -0.227 37.513 38.000 -0.432 0.000 1.091 192 I HN 0.096 nan 8.210 nan 0.000 0.467 193 L N 1.452 122.670 121.223 -0.008 0.000 2.357 193 L HA 0.025 4.364 4.340 -0.003 0.000 0.211 193 L C 2.640 179.766 176.870 0.426 0.000 1.075 193 L CA 2.029 57.001 54.840 0.220 0.000 0.830 193 L CB -0.519 41.625 42.059 0.141 0.000 0.996 193 L HN 0.453 nan 8.230 nan 0.000 0.467 194 T N -3.650 111.102 114.554 0.330 0.000 2.904 194 T HA -0.186 4.162 4.350 -0.003 0.000 0.267 194 T C 1.706 176.438 174.700 0.054 0.000 1.059 194 T CA 1.271 63.511 62.100 0.234 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 0.629 120.838 120.200 0.015 0.000 2.204 195 E HA -0.107 4.241 4.350 -0.003 0.000 0.194 195 E C 2.315 178.865 176.600 -0.083 0.000 0.989 195 E CA 0.252 56.624 56.400 -0.047 0.000 0.824 195 E CB -0.047 29.614 29.700 -0.066 0.000 0.756 195 E HN 0.207 nan 8.360 nan 0.000 0.477 196 R N 0.229 120.683 120.500 -0.076 0.000 2.339 196 R HA -0.041 4.298 4.340 -0.003 0.000 0.199 196 R C 0.211 176.279 176.300 -0.387 0.000 1.018 196 R CA 0.958 56.960 56.100 -0.164 0.000 1.036 196 R CB -0.242 30.031 30.300 -0.046 0.000 0.899 196 R HN 0.286 nan 8.270 nan 0.000 0.473 197 G N 0.445 109.041 108.800 -0.340 0.000 2.683 197 G HA2 -0.228 3.730 3.960 -0.003 0.000 0.234 197 G HA3 -0.228 3.730 3.960 -0.003 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 0.231 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 5.385 4.550 -0.003 0.000 0.331 198 Y C 0.304 175.996 175.900 -0.347 0.000 1.197 198 Y CA -1.305 56.641 58.100 -0.257 0.000 1.079 198 Y CB 1.957 40.206 38.460 -0.353 0.000 1.298 198 Y HN 0.338 nan 8.280 nan 0.000 0.477 199 S N 0.781 116.241 115.700 -0.400 0.000 2.720 199 S HA 0.588 5.056 4.470 -0.003 0.000 0.278 199 S C -1.997 172.207 174.600 -0.660 0.000 1.172 199 S CA -0.513 57.446 58.200 -0.401 0.000 1.019 199 S CB -0.033 63.062 63.200 -0.174 0.000 1.049 199 S HN 0.387 nan 8.310 nan 0.000 0.483 200 F N 4.417 124.378 119.950 0.019 0.000 2.307 200 F HA 0.303 4.829 4.527 -0.002 0.000 0.369 200 F C 1.169 176.969 175.800 0.000 0.000 1.076 200 F CA -0.659 57.338 58.000 -0.005 0.000 1.149 200 F CB 0.656 39.644 39.000 -0.020 0.000 1.410 200 F HN 0.415 nan 8.300 nan 0.000 0.481 201 V N -1.526 118.426 119.914 0.063 0.000 2.484 201 V HA 0.090 4.208 4.120 -0.003 0.000 0.236 201 V C 1.145 177.267 176.094 0.047 0.000 1.062 201 V CA 0.689 63.011 62.300 0.037 0.000 1.081 201 V CB -0.910 30.909 31.823 -0.007 0.000 0.751 201 V HN 0.537 nan 8.190 nan 0.000 0.484 202 T N -2.268 112.311 114.554 0.041 0.000 2.788 202 T HA 0.158 4.507 4.350 -0.003 0.000 0.287 202 T C 1.113 175.843 174.700 0.050 0.000 1.007 202 T CA 0.637 62.759 62.100 0.037 0.000 1.005 202 T CB 1.019 69.903 68.868 0.026 0.000 1.012 202 T HN 0.298 nan 8.240 nan 0.000 0.530 203 T N -0.144 114.432 114.554 0.036 0.000 2.962 203 T HA 0.043 4.391 4.350 -0.003 0.000 0.270 203 T C 1.942 176.664 174.700 0.038 0.000 1.088 203 T CA 1.037 63.157 62.100 0.034 0.000 1.127 203 T CB -0.990 67.891 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 4.405 4.320 -0.003 0.000 0.211 204 A C 2.116 179.744 177.584 0.073 0.000 1.158 204 A CA 0.651 52.716 52.037 0.046 0.000 0.761 204 A CB -0.094 18.930 19.000 0.039 0.000 0.801 204 A HN 0.469 nan 8.150 nan 0.000 0.473 205 E N -0.138 120.122 120.200 0.099 0.000 2.110 205 E HA -0.054 4.295 4.350 -0.003 0.000 0.193 205 E C 2.034 178.730 176.600 0.160 0.000 0.950 205 E CA 0.892 57.404 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 0.565 nan 8.360 nan 0.000 0.465 206 R N 2.215 122.779 120.500 0.106 0.000 2.136 206 R HA -0.232 4.106 4.340 -0.003 0.000 0.242 206 R C 2.071 178.346 176.300 -0.042 0.000 1.131 206 R CA 2.436 58.549 56.100 0.023 0.000 0.937 206 R CB -0.651 29.668 30.300 0.032 0.000 0.863 206 R HN 0.203 nan 8.270 nan 0.000 0.435 207 E N -0.470 119.724 120.200 -0.011 0.000 2.085 207 E HA -0.178 4.171 4.350 -0.003 0.000 0.194 207 E C 1.975 178.549 176.600 -0.043 0.000 0.994 207 E CA 1.567 57.957 56.400 -0.018 0.000 0.801 207 E CB -0.232 29.472 29.700 0.007 0.000 0.743 207 E HN 0.564 nan 8.360 nan 0.000 0.453 208 I N 0.096 120.641 120.570 -0.041 0.000 3.001 208 I HA -0.133 4.036 4.170 -0.003 0.000 0.268 208 I C 1.997 177.984 176.117 -0.216 0.000 1.267 208 I CA 0.192 61.450 61.300 -0.071 0.000 1.472 208 I CB 0.199 38.211 38.000 0.020 0.000 1.089 208 I HN 0.098 nan 8.210 nan 0.000 0.468 209 V N 1.067 120.810 119.914 -0.285 0.000 2.490 209 V HA -0.267 3.852 4.120 -0.003 0.000 0.250 209 V C 2.563 178.502 176.094 -0.259 0.000 1.061 209 V CA 2.014 64.065 62.300 -0.414 0.000 1.064 209 V CB -0.579 30.904 31.823 -0.567 0.000 0.670 209 V HN 0.484 nan 8.190 nan 0.000 0.461 210 R N -0.362 120.040 120.500 -0.164 0.000 2.092 210 R HA -0.168 4.170 4.340 -0.003 0.000 0.231 210 R C 2.145 178.401 176.300 -0.073 0.000 1.119 210 R CA 1.835 57.882 56.100 -0.088 0.000 0.970 210 R CB -0.462 29.808 30.300 -0.050 0.000 0.864 210 R HN 0.649 nan 8.270 nan 0.000 0.440 211 D N 0.143 120.486 120.400 -0.094 0.000 2.277 211 D HA -0.075 4.564 4.640 -0.003 0.000 0.208 211 D C 1.846 178.069 176.300 -0.127 0.000 0.962 211 D CA 0.523 54.490 54.000 -0.054 0.000 0.865 211 D CB 0.182 40.990 40.800 0.013 0.000 0.939 211 D HN 0.309 nan 8.370 nan 0.000 0.510 212 I N 0.739 121.122 120.570 -0.312 0.000 2.162 212 I HA -0.214 3.955 4.170 -0.003 0.000 0.238 212 I C 2.694 178.742 176.117 -0.115 0.000 1.076 212 I CA 0.742 61.820 61.300 -0.370 0.000 1.353 212 I CB -0.239 37.470 38.000 -0.486 0.000 1.063 212 I HN -0.071 nan 8.210 nan 0.000 0.408 213 K N 1.196 121.554 120.400 -0.072 0.000 2.034 213 K HA -0.287 4.032 4.320 -0.003 0.000 0.214 213 K C 1.940 178.629 176.600 0.149 0.000 1.051 213 K CA 2.190 58.512 56.287 0.059 0.000 0.931 213 K CB -0.123 32.416 32.500 0.066 0.000 0.715 213 K HN 0.352 nan 8.250 nan 0.000 0.446 214 E N 0.149 120.401 120.200 0.085 0.000 2.031 214 E HA -0.182 4.166 4.350 -0.003 0.000 0.193 214 E C 2.204 178.873 176.600 0.115 0.000 0.994 214 E CA 1.515 57.963 56.400 0.080 0.000 0.800 214 E CB 0.021 29.737 29.700 0.027 0.000 0.752 214 E HN 0.319 nan 8.360 nan 0.000 0.447 215 K N 0.356 120.823 120.400 0.112 0.000 2.025 215 K HA -0.048 4.271 4.320 -0.003 0.000 0.207 215 K C 2.142 178.859 176.600 0.194 0.000 1.049 215 K CA 0.968 57.344 56.287 0.150 0.000 0.933 215 K CB 0.029 32.638 32.500 0.181 0.000 0.714 215 K HN 0.123 nan 8.250 nan 0.000 0.438 216 L N 0.254 121.575 121.223 0.164 0.000 2.513 216 L HA 0.103 4.442 4.340 -0.003 0.000 0.222 216 L C 0.847 177.835 176.870 0.197 0.000 1.096 216 L CA -0.422 54.502 54.840 0.139 0.000 0.857 216 L CB 0.270 42.363 42.059 0.057 0.000 1.026 216 L HN 0.103 nan 8.230 nan 0.000 0.469 217 C N 0.607 120.074 119.300 0.279 0.000 2.644 217 C HA 0.269 4.727 4.460 -0.003 0.000 0.417 217 C C -0.008 175.384 174.990 0.670 0.000 1.304 217 C CA -0.134 59.108 59.018 0.372 0.000 2.035 217 C CB -0.392 27.509 27.740 0.268 0.000 2.673 217 C HN 0.139 nan 8.230 nan 0.000 0.602 218 Y N 0.618 121.046 120.300 0.214 0.000 2.536 218 Y HA 0.585 5.133 4.550 -0.003 0.000 0.347 218 Y C -0.064 175.989 175.900 0.254 0.000 1.000 218 Y CA -1.124 57.114 58.100 0.229 0.000 1.051 218 Y CB 1.483 40.078 38.460 0.224 0.000 1.259 218 Y HN 0.313 nan 8.280 nan 0.000 0.468 219 V N 2.723 122.773 119.914 0.227 0.000 2.349 219 V HA 0.669 4.788 4.120 -0.003 0.000 0.284 219 V C -0.087 175.830 176.094 -0.295 0.000 1.014 219 V CA -1.060 61.327 62.300 0.143 0.000 0.826 219 V CB 0.866 32.814 31.823 0.209 0.000 1.009 219 V HN 0.865 nan 8.190 nan 0.000 0.431 220 A N 6.047 128.382 122.820 -0.808 0.000 2.354 220 A HA 0.805 5.123 4.320 -0.003 0.000 0.269 220 A C -0.140 176.742 177.584 -1.170 0.000 1.109 220 A CA -0.428 51.073 52.037 -0.894 0.000 0.800 220 A CB 0.447 18.958 19.000 -0.815 0.000 1.045 220 A HN 0.977 nan 8.150 nan 0.000 0.489 221 L N -0.103 120.756 121.223 -0.608 0.000 2.292 221 L HA 0.649 4.987 4.340 -0.003 0.000 0.284 221 L C -0.031 176.620 176.870 -0.366 0.000 1.065 221 L CA -0.577 53.992 54.840 -0.451 0.000 0.806 221 L CB 0.600 42.489 42.059 -0.283 0.000 1.175 221 L HN 0.725 nan 8.230 nan 0.000 0.431 222 D N 1.787 122.012 120.400 -0.292 0.000 3.133 222 D HA -0.258 4.380 4.640 -0.003 0.000 0.239 222 D C 0.140 176.352 176.300 -0.147 0.000 1.136 222 D CA 0.557 54.455 54.000 -0.170 0.000 0.898 222 D CB -0.644 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 0.699 120.545 119.950 -0.174 0.000 2.502 223 F HA 0.033 4.558 4.527 -0.003 0.000 0.298 223 F C 2.245 178.002 175.800 -0.073 0.000 1.111 223 F CA 1.368 59.264 58.000 -0.175 0.000 1.445 223 F CB -0.082 38.883 39.000 -0.058 0.000 1.081 223 F HN 0.504 nan 8.300 nan 0.000 0.558 224 E N 0.368 120.638 120.200 0.117 0.000 2.001 224 E HA -0.205 4.143 4.350 -0.003 0.000 0.195 224 E C 0.818 177.453 176.600 0.057 0.000 1.002 224 E CA 1.257 57.706 56.400 0.082 0.000 0.819 224 E CB -0.288 29.435 29.700 0.038 0.000 0.769 224 E HN 0.195 nan 8.360 nan 0.000 0.454 225 N N 0.817 119.523 118.700 0.011 0.000 2.597 225 N HA -0.012 4.727 4.740 -0.003 0.000 0.269 225 N C 0.079 175.575 175.510 -0.025 0.000 1.204 225 N CA 0.178 53.229 53.050 0.002 0.000 0.947 225 N CB 0.908 39.387 38.487 -0.012 0.000 1.258 225 N HN 0.244 nan 8.380 nan 0.000 0.508 226 E N -0.135 120.045 120.200 -0.032 0.000 2.414 226 E HA 0.209 4.558 4.350 -0.003 0.000 0.208 226 E C 1.687 178.366 176.600 0.132 0.000 0.820 226 E CA 0.283 56.606 56.400 -0.129 0.000 1.143 226 E CB 0.255 29.648 29.700 -0.513 0.000 1.150 226 E HN 0.026 nan 8.360 nan 0.000 0.540 227 M N 0.515 120.268 119.600 0.256 0.000 2.099 227 M HA 0.053 4.531 4.480 -0.003 0.000 0.262 227 M C 2.252 178.661 176.300 0.181 0.000 1.067 227 M CA 1.675 57.176 55.300 0.336 0.000 1.124 227 M CB -1.252 31.505 32.600 0.261 0.000 1.353 227 M HN 0.235 nan 8.290 nan 0.000 0.410 228 A N 0.486 123.374 122.820 0.114 0.000 1.917 228 A HA -0.188 4.130 4.320 -0.003 0.000 0.219 228 A C 2.290 179.916 177.584 0.070 0.000 1.182 228 A CA 2.630 54.711 52.037 0.072 0.000 0.633 228 A CB -1.329 17.699 19.000 0.047 0.000 0.819 228 A HN 0.575 nan 8.150 nan 0.000 0.448 229 T N 0.414 115.011 114.554 0.073 0.000 2.746 229 T HA -0.027 4.321 4.350 -0.003 0.000 0.267 229 T C 2.154 176.911 174.700 0.096 0.000 1.039 229 T CA 1.592 63.733 62.100 0.069 0.000 1.142 229 T CB -0.606 68.295 68.868 0.055 0.000 0.866 229 T HN 0.649 nan 8.240 nan 0.000 0.444 230 A N 1.806 124.716 122.820 0.151 0.000 1.917 230 A HA 0.068 4.387 4.320 -0.003 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 -1.249 17.868 19.000 0.194 0.000 0.819 230 A HN 0.565 nan 8.150 nan 0.000 0.448 231 A N -0.643 122.221 122.820 0.073 0.000 1.877 231 A HA -0.056 4.262 4.320 -0.003 0.000 0.216 231 A C 2.387 179.992 177.584 0.035 0.000 1.186 231 A CA 1.977 54.041 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 -0.136 115.586 115.700 0.037 0.000 2.442 232 S HA -0.004 4.465 4.470 -0.003 0.000 0.236 232 S C 0.729 175.346 174.600 0.028 0.000 1.007 232 S CA 0.831 59.048 58.200 0.029 0.000 0.965 232 S CB -0.466 62.751 63.200 0.028 0.000 0.773 232 S HN 0.616 nan 8.310 nan 0.000 0.504 233 S N 1.929 117.651 115.700 0.037 0.000 3.310 233 S HA -0.120 4.349 4.470 -0.003 0.000 0.431 233 S C 0.413 175.031 174.600 0.031 0.000 0.807 233 S CA 0.248 58.470 58.200 0.036 0.000 1.358 233 S CB -0.912 62.304 63.200 0.027 0.000 1.027 233 S HN 0.806 nan 8.310 nan 0.000 0.666 234 S N 1.683 117.406 115.700 0.039 0.000 2.671 234 S HA 0.645 5.114 4.470 -0.003 0.000 0.272 234 S C 0.853 175.474 174.600 0.034 0.000 1.174 234 S CA -0.264 57.957 58.200 0.035 0.000 1.004 234 S CB 1.119 64.343 63.200 0.039 0.000 1.077 234 S HN 1.166 nan 8.310 nan 0.000 0.553 235 S N 0.493 116.211 115.700 0.030 0.000 3.456 235 S HA 0.188 4.656 4.470 -0.003 0.000 0.229 235 S C 0.979 175.597 174.600 0.030 0.000 1.416 235 S CA -0.388 57.829 58.200 0.027 0.000 1.197 235 S CB -1.287 61.927 63.200 0.023 0.000 1.201 235 S HN 0.746 nan 8.310 nan 0.000 0.479 236 L N -2.111 119.135 121.223 0.040 0.000 2.354 236 L HA 0.392 4.730 4.340 -0.003 0.000 0.212 236 L C 0.743 177.630 176.870 0.027 0.000 1.091 236 L CA -0.059 54.810 54.840 0.047 0.000 0.828 236 L CB -0.443 41.671 42.059 0.092 0.000 0.973 236 L HN 0.113 nan 8.230 nan 0.000 0.461 237 E N 2.249 122.466 120.200 0.027 0.000 2.459 237 E HA 0.026 4.375 4.350 -0.003 0.000 0.264 237 E C -0.653 175.952 176.600 0.008 0.000 1.055 237 E CA 0.652 57.063 56.400 0.018 0.000 0.957 237 E CB 0.631 30.346 29.700 0.026 0.000 0.952 237 E HN 0.079 nan 8.360 nan 0.000 0.448 238 K N 0.712 121.119 120.400 0.012 0.000 2.656 238 K HA 0.199 4.517 4.320 -0.003 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 1.600 34.094 32.500 -0.011 0.000 1.232 238 K HN 0.222 nan 8.250 nan 0.000 0.456 239 S N 2.982 118.717 115.700 0.058 0.000 2.475 239 S HA 0.365 4.833 4.470 -0.003 0.000 0.281 239 S C -1.339 173.323 174.600 0.104 0.000 1.198 239 S CA -0.414 57.834 58.200 0.080 0.000 1.063 239 S CB 0.168 63.403 63.200 0.057 0.000 0.972 239 S HN 0.452 nan 8.310 nan 0.000 0.486 240 Y N 3.068 123.360 120.300 -0.012 0.000 2.360 240 Y HA 0.418 4.966 4.550 -0.003 0.000 0.337 240 Y C -0.014 175.876 175.900 -0.016 0.000 1.039 240 Y CA -0.902 57.191 58.100 -0.012 0.000 1.109 240 Y CB 0.916 39.365 38.460 -0.018 0.000 1.201 240 Y HN 0.627 nan 8.280 nan 0.000 0.458 241 E N 5.566 125.593 120.200 -0.288 0.000 2.167 241 E HA 0.289 4.637 4.350 -0.003 0.000 0.284 241 E C -0.930 175.579 176.600 -0.153 0.000 1.016 241 E CA -0.536 55.768 56.400 -0.159 0.000 0.817 241 E CB 0.718 30.323 29.700 -0.158 0.000 1.080 241 E HN 0.781 nan 8.360 nan 0.000 0.397 242 L N 5.987 127.249 121.223 0.064 0.000 2.416 242 L HA 0.101 4.440 4.340 -0.003 0.000 0.212 242 L C -1.440 175.476 176.870 0.076 0.000 1.200 242 L CA -0.606 54.327 54.840 0.155 0.000 0.841 242 L CB -0.127 42.002 42.059 0.118 0.000 1.299 242 L HN 0.637 nan 8.230 nan 0.000 0.538 243 P HA -0.120 nan 4.420 nan 0.000 0.217 243 P C -0.537 176.774 177.300 0.018 0.000 1.148 243 P CA 1.265 64.392 63.100 0.046 0.000 0.828 243 P CB -0.134 31.596 31.700 0.050 0.000 0.783 244 D N -2.222 118.189 120.400 0.018 0.000 2.541 244 D HA 0.102 4.741 4.640 -0.003 0.000 0.276 244 D C 1.642 177.941 176.300 -0.002 0.000 1.190 244 D CA -0.205 53.798 54.000 0.006 0.000 1.095 244 D CB -0.142 40.663 40.800 0.008 0.000 1.173 244 D HN -0.034 nan 8.370 nan 0.000 0.604 245 G N -0.884 107.914 108.800 -0.004 0.000 2.414 245 G HA2 -0.231 3.728 3.960 -0.003 0.000 0.215 245 G HA3 -0.231 3.728 3.960 -0.003 0.000 0.215 245 G C 1.039 175.938 174.900 -0.001 0.000 1.188 245 G CA 0.190 45.286 45.100 -0.007 0.000 0.783 245 G HN 0.500 nan 8.290 nan 0.000 0.537 246 Q N 1.298 121.101 119.800 0.005 0.000 2.621 246 Q HA -0.100 4.238 4.340 -0.003 0.000 0.323 246 Q C 0.572 176.581 176.000 0.014 0.000 1.097 246 Q CA 0.226 56.034 55.803 0.008 0.000 1.177 246 Q CB -1.062 27.677 28.738 0.002 0.000 1.314 246 Q HN 0.419 nan 8.270 nan 0.000 0.348 247 V N 1.298 121.223 119.914 0.018 0.000 2.409 247 V HA 0.186 4.305 4.120 -0.003 0.000 0.270 247 V C 0.617 176.733 176.094 0.036 0.000 1.019 247 V CA -0.291 62.025 62.300 0.027 0.000 1.066 247 V CB 0.093 31.928 31.823 0.021 0.000 1.021 247 V HN 0.419 nan 8.190 nan 0.000 0.476 248 I N 4.662 125.244 120.570 0.020 0.000 2.440 248 I HA 0.505 4.674 4.170 -0.003 0.000 0.294 248 I C 0.531 176.670 176.117 0.037 0.000 0.995 248 I CA 0.288 61.544 61.300 -0.074 0.000 1.306 248 I CB 1.798 39.641 38.000 -0.261 0.000 1.407 248 I HN 0.835 nan 8.210 nan 0.000 0.501 249 T N 7.162 121.798 114.554 0.136 0.000 2.823 249 T HA 0.664 5.012 4.350 -0.003 0.000 0.279 249 T C -0.795 174.001 174.700 0.160 0.000 0.998 249 T CA -0.419 61.763 62.100 0.138 0.000 0.994 249 T CB 0.553 69.498 68.868 0.129 0.000 0.960 249 T HN 0.330 nan 8.240 nan 0.000 0.448 250 I N 4.318 124.938 120.570 0.084 0.000 2.497 250 I HA 0.434 4.602 4.170 -0.003 0.000 0.284 250 I C 0.842 176.965 176.117 0.010 0.000 1.060 250 I CA -0.275 61.052 61.300 0.046 0.000 1.071 250 I CB 1.860 39.863 38.000 0.005 0.000 1.216 250 I HN 0.822 nan 8.210 nan 0.000 0.442 251 G N 3.907 112.705 108.800 -0.003 0.000 2.724 251 G HA2 -0.020 3.938 3.960 -0.003 0.000 0.217 251 G HA3 -0.020 3.938 3.960 -0.003 0.000 0.217 251 G C 0.906 175.775 174.900 -0.052 0.000 1.251 251 G CA 0.349 45.442 45.100 -0.011 0.000 0.867 251 G HN 0.551 nan 8.290 nan 0.000 0.590 252 N N 1.318 119.951 118.700 -0.112 0.000 2.176 252 N HA -0.020 4.718 4.740 -0.003 0.000 0.187 252 N C 1.962 177.108 175.510 -0.606 0.000 1.043 252 N CA 1.093 53.966 53.050 -0.295 0.000 0.851 252 N CB -0.236 38.149 38.487 -0.170 0.000 1.018 252 N HN 0.279 nan 8.380 nan 0.000 0.436 253 E N 2.205 122.182 120.200 -0.371 0.000 2.253 253 E HA -0.337 4.012 4.350 -0.003 0.000 0.202 253 E C 1.622 178.082 176.600 -0.233 0.000 1.014 253 E CA 1.031 57.248 56.400 -0.304 0.000 0.823 253 E CB -0.589 29.002 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 4.112 4.340 -0.003 0.000 0.259 254 R C 2.126 178.482 176.300 0.094 0.000 1.154 254 R CA 2.537 58.602 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 -2.210 117.843 119.950 0.173 0.000 2.724 255 F HA 0.369 4.895 4.527 -0.002 0.000 0.306 255 F C 1.475 177.366 175.800 0.153 0.000 1.100 255 F CA -0.581 57.612 58.000 0.321 0.000 1.255 255 F CB -0.201 39.137 39.000 0.563 0.000 1.072 255 F HN -0.231 nan 8.300 nan 0.000 0.589 256 R N 0.039 120.495 120.500 -0.073 0.000 2.189 256 R HA -0.088 4.251 4.340 -0.003 0.000 0.223 256 R C 2.165 178.648 176.300 0.304 0.000 1.092 256 R CA 1.207 57.370 56.100 0.105 0.000 0.989 256 R CB -1.068 29.214 30.300 -0.030 0.000 0.876 256 R HN 0.537 nan 8.270 nan 0.000 0.457 257 C N 1.434 120.847 119.300 0.189 0.000 2.508 257 C HA 0.044 4.503 4.460 -0.003 0.000 0.280 257 C C -0.606 174.375 174.990 -0.015 0.000 1.262 257 C CA 0.493 59.645 59.018 0.223 0.000 1.706 257 C CB -0.829 26.957 27.740 0.078 0.000 2.078 257 C HN 0.213 nan 8.230 nan 0.000 0.480 258 P HA -0.054 nan 4.420 nan 0.000 0.225 258 P C 1.263 178.514 177.300 -0.082 0.000 1.156 258 P CA 1.149 64.097 63.100 -0.254 0.000 0.787 258 P CB -0.286 31.198 31.700 -0.360 0.000 0.802 259 E N -0.722 119.317 120.200 -0.269 0.000 2.331 259 E HA -0.142 4.207 4.350 -0.003 0.000 0.199 259 E C 1.092 177.264 176.600 -0.713 0.000 1.008 259 E CA 1.113 57.129 56.400 -0.641 0.000 0.843 259 E CB -0.251 28.716 29.700 -1.221 0.000 0.761 259 E HN 0.206 nan 8.360 nan 0.000 0.507 260 T N 0.837 115.025 114.554 -0.610 0.000 2.788 260 T HA -0.126 4.223 4.350 -0.003 0.000 0.268 260 T C 1.776 176.199 174.700 -0.461 0.000 1.044 260 T CA 0.753 62.468 62.100 -0.643 0.000 1.139 260 T CB -0.119 68.457 68.868 -0.486 0.000 0.867 260 T HN 0.200 nan 8.240 nan 0.000 0.454 261 L N -0.281 120.690 121.223 -0.420 0.000 2.187 261 L HA -0.070 4.269 4.340 -0.003 0.000 0.213 261 L C 1.959 178.464 176.870 -0.608 0.000 1.100 261 L CA 1.279 55.822 54.840 -0.495 0.000 0.765 261 L CB -0.491 41.218 42.059 -0.583 0.000 0.904 261 L HN 0.259 nan 8.230 nan 0.000 0.437 262 F N -1.054 118.843 119.950 -0.088 0.000 2.582 262 F HA 0.069 4.595 4.527 -0.003 0.000 0.290 262 F C 0.835 176.603 175.800 -0.053 0.000 1.115 262 F CA -0.041 57.974 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 0.075 119.782 119.800 -0.155 0.000 2.454 263 Q HA 0.277 4.615 4.340 -0.003 0.000 0.255 263 Q C -2.150 173.674 176.000 -0.293 0.000 1.034 263 Q CA -1.593 54.071 55.803 -0.232 0.000 0.736 263 Q CB 1.611 30.095 28.738 -0.424 0.000 1.210 263 Q HN -0.079 nan 8.270 nan 0.000 0.500 264 P HA -0.132 nan 4.420 nan 0.000 0.229 264 P C 0.758 178.022 177.300 -0.060 0.000 1.160 264 P CA 0.790 63.812 63.100 -0.131 0.000 0.777 264 P CB 0.417 32.058 31.700 -0.098 0.000 0.814 265 S N -1.526 114.178 115.700 0.007 0.000 2.440 265 S HA -0.165 4.303 4.470 -0.003 0.000 0.238 265 S C 1.566 176.260 174.600 0.158 0.000 1.010 265 S CA 0.925 59.172 58.200 0.078 0.000 0.972 265 S CB -1.571 61.691 63.200 0.102 0.000 0.774 265 S HN -0.021 nan 8.310 nan 0.000 0.501 266 F N 2.354 122.219 119.950 -0.140 0.000 2.333 266 F HA 0.191 4.716 4.527 -0.003 0.000 0.300 266 F C 1.640 177.298 175.800 -0.237 0.000 1.083 266 F CA -0.243 57.636 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 -4.208 116.345 120.570 -0.029 0.000 3.658 267 I HA 0.545 4.713 4.170 -0.003 0.000 0.328 267 I C 1.160 177.270 176.117 -0.012 0.000 1.567 267 I CA 0.091 61.361 61.300 -0.050 0.000 1.078 267 I CB 0.223 38.142 38.000 -0.135 0.000 1.267 267 I HN 0.027 nan 8.210 nan 0.000 0.495 268 G N 1.831 110.635 108.800 0.006 0.000 2.203 268 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.263 268 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.263 268 G C 0.101 174.995 174.900 -0.010 0.000 1.012 268 G CA 0.406 45.508 45.100 0.004 0.000 0.749 268 G HN 0.498 nan 8.290 nan 0.000 0.512 269 M N -0.109 119.478 119.600 -0.022 0.000 2.209 269 M HA 0.303 4.782 4.480 -0.003 0.000 0.355 269 M C 0.871 177.156 176.300 -0.025 0.000 1.171 269 M CA -0.511 54.769 55.300 -0.034 0.000 1.069 269 M CB 1.182 33.747 32.600 -0.058 0.000 1.622 269 M HN -0.033 nan 8.290 nan 0.000 0.459 270 E N 0.906 121.092 120.200 -0.023 0.000 2.474 270 E HA 0.034 4.383 4.350 -0.003 0.000 0.194 270 E C 0.659 177.245 176.600 -0.024 0.000 1.041 270 E CA 0.119 56.509 56.400 -0.017 0.000 0.874 270 E CB 0.212 29.905 29.700 -0.012 0.000 0.914 270 E HN 0.745 nan 8.360 nan 0.000 0.498 271 S N 0.553 116.230 115.700 -0.038 0.000 2.580 271 S HA 0.365 4.834 4.470 -0.003 0.000 0.266 271 S C 0.617 175.189 174.600 -0.047 0.000 1.354 271 S CA -0.287 57.884 58.200 -0.048 0.000 1.008 271 S CB 1.337 64.496 63.200 -0.068 0.000 0.898 271 S HN 0.132 nan 8.310 nan 0.000 0.555 272 A N 1.397 124.187 122.820 -0.051 0.000 2.310 272 A HA 0.665 4.983 4.320 -0.003 0.000 0.260 272 A C 0.744 178.277 177.584 -0.085 0.000 1.112 272 A CA -0.166 51.835 52.037 -0.060 0.000 0.804 272 A CB -0.584 18.379 19.000 -0.062 0.000 1.081 272 A HN 1.345 nan 8.150 nan 0.000 0.499 273 G N -1.370 107.364 108.800 -0.111 0.000 2.471 273 G HA2 0.468 4.427 3.960 -0.003 0.000 0.332 273 G HA3 0.468 4.427 3.960 -0.003 0.000 0.332 273 G C 0.658 175.465 174.900 -0.156 0.000 1.176 273 G CA -0.490 44.551 45.100 -0.099 0.000 0.949 273 G HN 0.505 nan 8.290 nan 0.000 0.488 274 I N 0.743 121.259 120.570 -0.090 0.000 2.242 274 I HA -0.384 3.785 4.170 -0.003 0.000 0.242 274 I C 2.810 178.958 176.117 0.053 0.000 0.998 274 I CA 2.543 63.822 61.300 -0.035 0.000 1.283 274 I CB -0.273 37.648 38.000 -0.132 0.000 0.985 274 I HN 0.773 nan 8.210 nan 0.000 0.415 275 H N -0.573 118.618 119.070 0.202 0.000 2.395 275 H HA -0.014 4.541 4.556 -0.003 0.000 0.299 275 H C 1.889 177.315 175.328 0.164 0.000 1.070 275 H CA 1.496 57.670 56.048 0.210 0.000 1.356 275 H CB -0.757 29.154 29.762 0.248 0.000 1.401 275 H HN 0.507 nan 8.280 nan 0.000 0.524 276 E N 0.404 120.190 120.200 -0.689 0.000 2.107 276 E HA -0.072 4.277 4.350 -0.003 0.000 0.191 276 E C 1.953 178.530 176.600 -0.038 0.000 0.982 276 E CA 1.293 57.521 56.400 -0.286 0.000 0.809 276 E CB 0.166 29.675 29.700 -0.320 0.000 0.756 276 E HN 0.446 nan 8.360 nan 0.000 0.459 277 T N 0.237 114.740 114.554 -0.085 0.000 2.857 277 T HA -0.095 4.253 4.350 -0.003 0.000 0.266 277 T C 1.923 176.633 174.700 0.016 0.000 1.048 277 T CA 1.381 63.466 62.100 -0.025 0.000 1.139 277 T CB -0.233 68.599 68.868 -0.058 0.000 0.874 277 T HN 0.150 nan 8.240 nan 0.000 0.455 278 T N 0.962 115.543 114.554 0.044 0.000 2.665 278 T HA -0.164 4.184 4.350 -0.003 0.000 0.268 278 T C 1.566 176.293 174.700 0.046 0.000 1.035 278 T CA 1.543 63.675 62.100 0.055 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 1.986 122.287 120.300 0.001 0.000 2.163 279 Y HA -0.106 4.442 4.550 -0.003 0.000 0.288 279 Y C 2.143 178.037 175.900 -0.010 0.000 1.136 279 Y CA 1.521 59.635 58.100 0.023 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 -0.945 117.815 118.700 0.100 0.000 2.223 280 N HA -0.189 4.549 4.740 -0.003 0.000 0.185 280 N C 1.998 177.450 175.510 -0.095 0.000 1.016 280 N CA 1.016 54.068 53.050 0.003 0.000 0.863 280 N CB -0.260 38.265 38.487 0.063 0.000 0.983 280 N HN 0.202 nan 8.380 nan 0.000 0.429 281 S N 0.632 116.279 115.700 -0.088 0.000 2.359 281 S HA -0.039 4.429 4.470 -0.003 0.000 0.224 281 S C 1.824 176.331 174.600 -0.154 0.000 1.035 281 S CA 0.890 59.029 58.200 -0.101 0.000 1.018 281 S CB -0.136 63.012 63.200 -0.087 0.000 0.876 281 S HN 0.224 nan 8.310 nan 0.000 0.448 282 I N 0.306 120.733 120.570 -0.239 0.000 2.202 282 I HA -0.121 4.048 4.170 -0.003 0.000 0.242 282 I C 1.832 177.762 176.117 -0.311 0.000 1.091 282 I CA 1.044 62.143 61.300 -0.335 0.000 1.368 282 I CB -0.183 37.477 38.000 -0.566 0.000 1.058 282 I HN 0.283 nan 8.210 nan 0.000 0.410 283 M N 0.171 119.542 119.600 -0.381 0.000 2.691 283 M HA -0.026 4.452 4.480 -0.003 0.000 0.227 283 M C 1.493 177.723 176.300 -0.117 0.000 1.120 283 M CA 1.087 56.236 55.300 -0.251 0.000 1.034 283 M CB -0.374 32.047 32.600 -0.300 0.000 1.675 283 M HN -0.037 nan 8.290 nan 0.000 0.514 284 K N -1.662 118.681 120.400 -0.095 0.000 2.353 284 K HA 0.187 4.505 4.320 -0.003 0.000 0.195 284 K C -0.079 176.532 176.600 0.019 0.000 1.031 284 K CA -0.023 56.250 56.287 -0.024 0.000 1.079 284 K CB 0.477 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 1.200 120.486 119.300 -0.024 0.000 2.325 285 C HA 0.189 4.648 4.460 -0.003 0.000 0.370 285 C C 0.409 175.395 174.990 -0.007 0.000 1.217 285 C CA -0.981 58.040 59.018 0.005 0.000 2.254 285 C CB 1.043 28.758 27.740 -0.042 0.000 2.282 285 C HN 0.433 nan 8.230 nan 0.000 0.564 286 D N 0.121 120.516 120.400 -0.008 0.000 2.423 286 D HA 0.063 4.701 4.640 -0.003 0.000 0.238 286 D C 0.859 177.140 176.300 -0.031 0.000 1.142 286 D CA -0.054 53.926 54.000 -0.034 0.000 0.884 286 D CB 0.488 41.248 40.800 -0.068 0.000 1.199 286 D HN 0.317 nan 8.370 nan 0.000 0.438 287 I N 2.174 122.732 120.570 -0.020 0.000 2.208 287 I HA -0.208 3.960 4.170 -0.003 0.000 0.245 287 I C 1.849 177.974 176.117 0.013 0.000 1.097 287 I CA 1.248 62.548 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 0.425 nan 8.210 nan 0.000 0.413 288 D N 0.885 121.283 120.400 -0.003 0.000 2.219 288 D HA -0.054 4.584 4.640 -0.003 0.000 0.205 288 D C 2.201 178.517 176.300 0.026 0.000 0.970 288 D CA 1.570 55.576 54.000 0.009 0.000 0.851 288 D CB -0.009 40.784 40.800 -0.011 0.000 0.943 288 D HN 0.580 nan 8.370 nan 0.000 0.488 289 I N -1.914 118.657 120.570 0.002 0.000 3.603 289 I HA 0.084 4.253 4.170 -0.003 0.000 0.297 289 I C 1.867 178.023 176.117 0.065 0.000 1.269 289 I CA 0.029 61.362 61.300 0.055 0.000 1.361 289 I CB 0.067 38.075 38.000 0.012 0.000 1.063 289 I HN -0.277 nan 8.210 nan 0.000 0.448 290 R N 2.536 123.060 120.500 0.040 0.000 2.152 290 R HA -0.097 4.242 4.340 -0.003 0.000 0.232 290 R C 2.085 178.485 176.300 0.167 0.000 1.117 290 R CA 1.348 57.470 56.100 0.036 0.000 0.981 290 R CB -0.447 29.894 30.300 0.068 0.000 0.870 290 R HN 0.550 nan 8.270 nan 0.000 0.451 291 K N 0.844 121.349 120.400 0.175 0.000 2.211 291 K HA -0.122 4.196 4.320 -0.003 0.000 0.203 291 K C 0.912 177.618 176.600 0.176 0.000 1.050 291 K CA 1.372 57.782 56.287 0.206 0.000 0.945 291 K CB -0.071 32.505 32.500 0.127 0.000 0.732 291 K HN 0.045 nan 8.250 nan 0.000 0.451 292 D N 1.368 121.846 120.400 0.130 0.000 2.084 292 D HA -0.074 4.565 4.640 -0.003 0.000 0.196 292 D C 2.088 178.434 176.300 0.077 0.000 0.985 292 D CA 0.810 54.873 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 0.036 nan 8.370 nan 0.000 0.456 293 L N 0.374 121.619 121.223 0.038 0.000 2.043 293 L HA -0.205 4.133 4.340 -0.003 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 -0.745 119.576 120.300 0.036 0.000 2.293 294 Y HA -0.076 4.473 4.550 -0.003 0.000 0.291 294 Y C 2.274 178.196 175.900 0.038 0.000 1.137 294 Y CA 0.948 59.073 58.100 0.041 0.000 1.202 294 Y CB -0.527 37.959 38.460 0.044 0.000 0.990 294 Y HN 0.148 nan 8.280 nan 0.000 0.537 295 A N -0.747 122.187 122.820 0.189 0.000 2.337 295 A HA 0.134 4.453 4.320 -0.003 0.000 0.227 295 A C 0.392 178.023 177.584 0.077 0.000 1.259 295 A CA 0.136 52.243 52.037 0.117 0.000 0.870 295 A CB -0.377 18.676 19.000 0.089 0.000 0.927 295 A HN 0.356 nan 8.150 nan 0.000 0.497 296 N N 0.530 119.271 118.700 0.069 0.000 2.673 296 N HA 0.068 4.807 4.740 -0.003 0.000 0.265 296 N C -1.474 174.055 175.510 0.031 0.000 1.709 296 N CA -0.149 52.925 53.050 0.040 0.000 0.792 296 N CB 0.390 38.892 38.487 0.025 0.000 1.286 296 N HN 0.305 nan 8.380 nan 0.000 0.506 297 N N 0.585 119.312 118.700 0.044 0.000 2.469 297 N HA 0.215 4.953 4.740 -0.003 0.000 0.239 297 N C -0.744 174.787 175.510 0.034 0.000 1.053 297 N CA -0.120 52.954 53.050 0.041 0.000 0.937 297 N CB 0.945 39.473 38.487 0.068 0.000 1.163 297 N HN 0.005 nan 8.380 nan 0.000 0.509 298 V N 3.943 123.871 119.914 0.022 0.000 2.481 298 V HA 0.354 4.473 4.120 -0.003 0.000 0.286 298 V C 0.180 176.286 176.094 0.019 0.000 1.042 298 V CA -0.487 61.824 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 0.647 nan 8.190 nan 0.000 0.462 299 M N 4.641 124.251 119.600 0.018 0.000 2.336 299 M HA 0.577 5.056 4.480 -0.003 0.000 0.342 299 M C -0.201 176.102 176.300 0.005 0.000 1.128 299 M CA 0.286 55.596 55.300 0.017 0.000 1.016 299 M CB 1.838 34.451 32.600 0.021 0.000 1.665 299 M HN 0.840 nan 8.290 nan 0.000 0.445 300 S N 2.140 117.843 115.700 0.005 0.000 2.579 300 S HA 1.016 5.484 4.470 -0.003 0.000 0.272 300 S C -0.520 174.074 174.600 -0.010 0.000 1.141 300 S CA -0.266 57.932 58.200 -0.003 0.000 0.843 300 S CB 1.877 65.085 63.200 0.013 0.000 1.122 300 S HN 1.409 nan 8.310 nan 0.000 0.468 301 G N -0.188 108.595 108.800 -0.029 0.000 2.640 301 G HA2 0.406 4.365 3.960 -0.003 0.000 0.686 301 G HA3 0.406 4.365 3.960 -0.003 0.000 0.686 301 G C 0.624 175.469 174.900 -0.092 0.000 1.229 301 G CA -0.086 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 -0.312 108.427 108.800 -0.102 0.000 2.469 302 G HA2 -0.062 3.897 3.960 -0.003 0.000 0.219 302 G HA3 -0.062 3.897 3.960 -0.003 0.000 0.219 302 G C 1.740 176.506 174.900 -0.222 0.000 1.150 302 G CA 2.359 47.367 45.100 -0.154 0.000 0.763 302 G HN 1.322 nan 8.290 nan 0.000 0.561 303 T N 0.535 114.984 114.554 -0.176 0.000 3.118 303 T HA -0.004 4.344 4.350 -0.003 0.000 0.260 303 T C 2.378 176.923 174.700 -0.257 0.000 1.139 303 T CA 1.552 63.508 62.100 -0.241 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 -0.817 113.640 114.554 -0.161 0.000 3.188 304 T HA 0.218 4.566 4.350 -0.003 0.000 0.250 304 T C 1.615 176.247 174.700 -0.112 0.000 1.077 304 T CA -0.136 61.920 62.100 -0.073 0.000 0.967 304 T CB -0.247 68.606 68.868 -0.025 0.000 1.006 304 T HN 0.115 nan 8.240 nan 0.000 0.552 305 M N 0.264 119.707 119.600 -0.262 0.000 2.514 305 M HA 0.218 4.697 4.480 -0.003 0.000 0.258 305 M C -0.326 175.871 176.300 -0.171 0.000 1.119 305 M CA 0.093 55.264 55.300 -0.215 0.000 1.111 305 M CB -0.718 31.737 32.600 -0.241 0.000 1.390 305 M HN 0.279 nan 8.290 nan 0.000 0.475 306 Y N 2.157 122.461 120.300 0.006 0.000 2.846 306 Y HA -0.007 4.541 4.550 -0.003 0.000 0.352 306 Y C -1.785 174.088 175.900 -0.045 0.000 1.298 306 Y CA -1.709 56.405 58.100 0.022 0.000 1.634 306 Y CB -1.361 37.150 38.460 0.084 0.000 1.214 306 Y HN 0.106 nan 8.280 nan 0.000 0.529 307 P HA 0.009 nan 4.420 nan 0.000 0.264 307 P C 0.813 178.021 177.300 -0.153 0.000 1.179 307 P CA 1.589 64.583 63.100 -0.176 0.000 0.763 307 P CB 0.541 31.986 31.700 -0.426 0.000 0.806 308 G N 2.308 111.038 108.800 -0.117 0.000 2.143 308 G HA2 -0.322 3.637 3.960 -0.003 0.000 0.248 308 G HA3 -0.322 3.637 3.960 -0.003 0.000 0.248 308 G C 0.714 175.591 174.900 -0.039 0.000 0.991 308 G CA 0.254 45.291 45.100 -0.105 0.000 0.689 308 G HN 0.586 nan 8.290 nan 0.000 0.522 309 I N -0.098 120.500 120.570 0.047 0.000 2.406 309 I HA 0.273 4.442 4.170 -0.003 0.000 0.249 309 I C 2.707 178.899 176.117 0.125 0.000 1.122 309 I CA 2.045 63.439 61.300 0.157 0.000 1.431 309 I CB -0.105 38.009 38.000 0.189 0.000 1.087 309 I HN 0.307 nan 8.210 nan 0.000 0.424 310 A N 0.304 123.157 122.820 0.055 0.000 1.872 310 A HA -0.185 4.134 4.320 -0.003 0.000 0.214 310 A C 1.986 179.575 177.584 0.008 0.000 1.187 310 A CA 1.850 53.910 52.037 0.038 0.000 0.614 310 A CB -0.737 18.272 19.000 0.015 0.000 0.826 310 A HN 0.442 nan 8.150 nan 0.000 0.442 311 D N -0.520 119.860 120.400 -0.033 0.000 2.104 311 D HA -0.145 4.493 4.640 -0.003 0.000 0.194 311 D C 2.106 178.344 176.300 -0.103 0.000 0.994 311 D CA 0.877 54.837 54.000 -0.067 0.000 0.830 311 D CB -0.326 40.419 40.800 -0.092 0.000 0.959 311 D HN 0.180 nan 8.370 nan 0.000 0.452 312 R N 0.213 120.627 120.500 -0.144 0.000 2.073 312 R HA -0.045 4.293 4.340 -0.003 0.000 0.234 312 R C 2.147 178.333 176.300 -0.190 0.000 1.134 312 R CA 0.692 56.632 56.100 -0.266 0.000 0.952 312 R CB -0.419 29.641 30.300 -0.400 0.000 0.850 312 R HN 0.200 nan 8.270 nan 0.000 0.433 313 M N 0.603 120.196 119.600 -0.012 0.000 2.229 313 M HA -0.137 4.342 4.480 -0.003 0.000 0.264 313 M C 2.062 178.395 176.300 0.054 0.000 1.063 313 M CA 1.279 56.632 55.300 0.088 0.000 1.114 313 M CB -0.678 32.028 32.600 0.178 0.000 1.387 313 M HN 0.093 nan 8.290 nan 0.000 0.420 314 Q N 0.382 120.192 119.800 0.016 0.000 2.030 314 Q HA -0.169 4.169 4.340 -0.003 0.000 0.204 314 Q C 1.920 177.915 176.000 -0.009 0.000 0.986 314 Q CA 1.398 57.209 55.803 0.012 0.000 0.843 314 Q CB -0.090 28.642 28.738 -0.010 0.000 0.904 314 Q HN 0.284 nan 8.270 nan 0.000 0.420 315 K N 0.433 120.800 120.400 -0.056 0.000 2.296 315 K HA -0.028 4.291 4.320 -0.003 0.000 0.200 315 K C 1.805 178.352 176.600 -0.089 0.000 1.048 315 K CA 0.367 56.607 56.287 -0.078 0.000 0.966 315 K CB 0.176 32.608 32.500 -0.113 0.000 0.754 315 K HN 0.198 nan 8.250 nan 0.000 0.466 316 E N 0.722 120.862 120.200 -0.100 0.000 2.072 316 E HA -0.094 4.254 4.350 -0.003 0.000 0.190 316 E C 1.997 178.614 176.600 0.029 0.000 0.982 316 E CA 0.969 57.304 56.400 -0.107 0.000 0.803 316 E CB 0.054 29.648 29.700 -0.175 0.000 0.755 316 E HN 0.445 nan 8.360 nan 0.000 0.453 317 I N -1.172 119.455 120.570 0.096 0.000 3.030 317 I HA -0.038 4.130 4.170 -0.003 0.000 0.270 317 I C 2.190 178.362 176.117 0.092 0.000 1.211 317 I CA 0.936 62.335 61.300 0.164 0.000 1.479 317 I CB -0.524 37.645 38.000 0.282 0.000 1.105 317 I HN -0.146 nan 8.210 nan 0.000 0.447 318 T N 0.930 115.501 114.554 0.029 0.000 2.684 318 T HA -0.112 4.237 4.350 -0.003 0.000 0.267 318 T C 1.931 176.610 174.700 -0.034 0.000 1.036 318 T CA 1.379 63.467 62.100 -0.019 0.000 1.148 318 T CB -0.796 68.054 68.868 -0.030 0.000 0.863 318 T HN 0.464 nan 8.240 nan 0.000 0.436 319 A N 0.035 122.834 122.820 -0.035 0.000 2.255 319 A HA 0.480 4.798 4.320 -0.003 0.000 0.206 319 A C 1.991 179.539 177.584 -0.060 0.000 1.193 319 A CA 0.312 52.320 52.037 -0.048 0.000 0.794 319 A CB -0.702 18.264 19.000 -0.057 0.000 0.794 319 A HN 0.581 nan 8.150 nan 0.000 0.481 320 L N -2.187 119.001 121.223 -0.059 0.000 2.803 320 L HA 0.349 4.688 4.340 -0.003 0.000 0.246 320 L C 1.172 178.018 176.870 -0.040 0.000 1.100 320 L CA 0.223 54.966 54.840 -0.162 0.000 0.919 320 L CB 0.252 42.088 42.059 -0.371 0.000 1.285 320 L HN 0.350 nan 8.230 nan 0.000 0.522 321 A N 0.888 123.739 122.820 0.052 0.000 2.340 321 A HA 0.513 4.831 4.320 -0.003 0.000 0.268 321 A C -2.324 175.226 177.584 -0.058 0.000 1.100 321 A CA -1.076 50.969 52.037 0.013 0.000 0.803 321 A CB -0.330 18.459 19.000 -0.351 0.000 1.043 321 A HN -0.029 nan 8.150 nan 0.000 0.488 322 P HA 0.118 nan 4.420 nan 0.000 0.263 322 P C 0.630 177.885 177.300 -0.075 0.000 1.195 322 P CA 0.171 63.249 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 1.418 117.087 115.700 -0.051 0.000 2.462 323 S HA -0.145 4.323 4.470 -0.003 0.000 0.243 323 S C 1.577 176.146 174.600 -0.051 0.000 1.003 323 S CA 1.769 59.937 58.200 -0.053 0.000 0.970 323 S CB -0.965 62.214 63.200 -0.035 0.000 0.762 323 S HN 0.690 nan 8.310 nan 0.000 0.510 324 T N -0.988 113.539 114.554 -0.045 0.000 3.098 324 T HA 0.153 4.502 4.350 -0.003 0.000 0.266 324 T C 0.412 175.084 174.700 -0.046 0.000 1.145 324 T CA 0.368 62.448 62.100 -0.033 0.000 1.092 324 T CB -0.258 68.600 68.868 -0.017 0.000 0.908 324 T HN 0.167 nan 8.240 nan 0.000 0.526 325 M N 1.634 121.179 119.600 -0.091 0.000 2.409 325 M HA 0.448 4.926 4.480 -0.003 0.000 0.329 325 M C -0.338 175.901 176.300 -0.101 0.000 1.180 325 M CA -0.907 54.316 55.300 -0.128 0.000 1.053 325 M CB 1.584 33.992 32.600 -0.320 0.000 1.586 325 M HN -0.048 nan 8.290 nan 0.000 0.461 326 K N 3.166 123.536 120.400 -0.051 0.000 2.213 326 K HA 0.492 4.810 4.320 -0.003 0.000 0.270 326 K C -1.459 175.150 176.600 0.015 0.000 1.002 326 K CA -0.560 55.719 56.287 -0.013 0.000 0.868 326 K CB 0.680 33.191 32.500 0.018 0.000 1.093 326 K HN 0.580 nan 8.250 nan 0.000 0.454 327 I N 3.750 124.328 120.570 0.012 0.000 2.488 327 I HA 0.338 4.507 4.170 -0.003 0.000 0.299 327 I C -0.524 175.638 176.117 0.074 0.000 0.984 327 I CA -0.169 61.174 61.300 0.072 0.000 1.250 327 I CB 1.461 39.482 38.000 0.035 0.000 1.389 327 I HN 0.575 nan 8.210 nan 0.000 0.488 328 K N 6.423 126.882 120.400 0.097 0.000 2.635 328 K HA 0.393 4.711 4.320 -0.003 0.000 0.266 328 K C -1.880 174.759 176.600 0.065 0.000 1.033 328 K CA -0.462 55.863 56.287 0.064 0.000 0.919 328 K CB 0.872 33.403 32.500 0.052 0.000 1.289 328 K HN 0.338 nan 8.250 nan 0.000 0.463 329 I N 6.059 126.662 120.570 0.054 0.000 2.282 329 I HA 0.248 4.416 4.170 -0.003 0.000 0.290 329 I C -0.052 176.085 176.117 0.033 0.000 1.090 329 I CA -0.742 60.589 61.300 0.051 0.000 1.231 329 I CB -0.020 38.014 38.000 0.056 0.000 1.434 329 I HN 0.472 nan 8.210 nan 0.000 0.487 330 I N 5.289 125.876 120.570 0.028 0.000 2.371 330 I HA 0.442 4.610 4.170 -0.003 0.000 0.290 330 I C 0.654 176.779 176.117 0.013 0.000 1.028 330 I CA 0.166 61.475 61.300 0.015 0.000 1.345 330 I CB 1.325 39.331 38.000 0.010 0.000 1.407 330 I HN 0.656 nan 8.210 nan 0.000 0.501 331 A N 7.741 130.565 122.820 0.006 0.000 2.702 331 A HA 0.748 5.066 4.320 -0.003 0.000 0.305 331 A C -2.549 175.028 177.584 -0.011 0.000 1.213 331 A CA -1.222 50.814 52.037 -0.001 0.000 0.745 331 A CB -0.184 18.817 19.000 0.002 0.000 1.161 331 A HN 0.459 nan 8.150 nan 0.000 0.445 332 P HA 0.275 nan 4.420 nan 0.000 0.274 332 P C -1.735 175.549 177.300 -0.026 0.000 1.246 332 P CA -1.231 61.860 63.100 -0.016 0.000 0.795 332 P CB 0.840 32.532 31.700 -0.012 0.000 1.006 333 P HA -0.119 nan 4.420 nan 0.000 0.218 333 P C 0.407 177.678 177.300 -0.048 0.000 1.152 333 P CA 1.475 64.555 63.100 -0.033 0.000 0.826 333 P CB 0.119 31.807 31.700 -0.019 0.000 0.790 334 E N 0.674 120.857 120.200 -0.028 0.000 2.494 334 E HA -0.075 4.274 4.350 -0.003 0.000 0.193 334 E C 1.902 178.455 176.600 -0.079 0.000 1.074 334 E CA 0.069 56.449 56.400 -0.034 0.000 0.867 334 E CB -1.136 28.594 29.700 0.050 0.000 0.924 334 E HN 0.410 nan 8.360 nan 0.000 0.502 335 R N 2.335 122.790 120.500 -0.075 0.000 2.204 335 R HA -0.297 4.041 4.340 -0.003 0.000 0.253 335 R C 1.550 177.776 176.300 -0.123 0.000 1.172 335 R CA 1.909 57.966 56.100 -0.072 0.000 0.994 335 R CB -0.783 29.481 30.300 -0.061 0.000 0.874 335 R HN 0.368 nan 8.270 nan 0.000 0.462 336 K N -0.604 119.640 120.400 -0.260 0.000 2.360 336 K HA -0.127 4.192 4.320 -0.003 0.000 0.201 336 K C 0.188 176.563 176.600 -0.376 0.000 1.046 336 K CA 1.188 57.258 56.287 -0.361 0.000 0.945 336 K CB -0.007 32.176 32.500 -0.528 0.000 0.750 336 K HN 0.322 nan 8.250 nan 0.000 0.464 337 Y N 0.784 121.104 120.300 0.033 0.000 2.696 337 Y HA 0.352 4.900 4.550 -0.003 0.000 0.260 337 Y C 1.500 177.481 175.900 0.135 0.000 1.165 337 Y CA -1.361 56.793 58.100 0.091 0.000 1.189 337 Y CB 0.412 38.920 38.460 0.079 0.000 1.180 337 Y HN -0.004 nan 8.280 nan 0.000 0.538 338 S N 0.026 115.820 115.700 0.156 0.000 2.359 338 S HA -0.192 4.276 4.470 -0.003 0.000 0.223 338 S C 2.248 176.925 174.600 0.129 0.000 1.039 338 S CA 1.917 60.187 58.200 0.116 0.000 1.042 338 S CB -0.439 62.794 63.200 0.056 0.000 0.915 338 S HN 0.298 nan 8.310 nan 0.000 0.439 339 V N -0.042 119.952 119.914 0.132 0.000 2.250 339 V HA -0.258 3.860 4.120 -0.003 0.000 0.250 339 V C 1.836 178.003 176.094 0.121 0.000 1.060 339 V CA 2.232 64.599 62.300 0.112 0.000 1.030 339 V CB -0.729 31.166 31.823 0.119 0.000 0.643 339 V HN 0.709 nan 8.190 nan 0.000 0.445 340 W N 0.078 121.416 121.300 0.065 0.000 2.381 340 W HA -0.091 4.568 4.660 -0.002 0.000 0.301 340 W C 2.249 178.785 176.519 0.029 0.000 1.205 340 W CA 1.545 58.913 57.345 0.037 0.000 1.285 340 W CB -0.124 29.351 29.460 0.026 0.000 1.133 340 W HN 0.176 nan 8.180 nan 0.000 0.521 341 I N 0.218 120.934 120.570 0.243 0.000 2.315 341 I HA -0.162 4.006 4.170 -0.003 0.000 0.248 341 I C 2.615 178.700 176.117 -0.054 0.000 1.117 341 I CA 1.447 62.830 61.300 0.139 0.000 1.404 341 I CB -1.175 36.954 38.000 0.216 0.000 1.071 341 I HN 0.133 nan 8.210 nan 0.000 0.419 342 G N 0.457 109.244 108.800 -0.022 0.000 2.432 342 G HA2 -0.178 3.780 3.960 -0.003 0.000 0.219 342 G HA3 -0.178 3.780 3.960 -0.003 0.000 0.219 342 G C 1.685 176.560 174.900 -0.041 0.000 1.135 342 G CA 0.840 45.948 45.100 0.014 0.000 0.767 342 G HN 0.502 nan 8.290 nan 0.000 0.550 343 G N 0.107 108.780 108.800 -0.211 0.000 2.408 343 G HA2 -0.102 3.857 3.960 -0.003 0.000 0.215 343 G HA3 -0.102 3.857 3.960 -0.003 0.000 0.215 343 G C 2.015 176.655 174.900 -0.435 0.000 1.156 343 G CA 1.321 46.216 45.100 -0.342 0.000 0.793 343 G HN 0.443 nan 8.290 nan 0.000 0.535 344 S N 0.049 115.416 115.700 -0.554 0.000 2.368 344 S HA -0.057 4.412 4.470 -0.003 0.000 0.225 344 S C 2.366 176.836 174.600 -0.217 0.000 1.030 344 S CA 1.007 58.929 58.200 -0.465 0.000 0.999 344 S CB -0.246 62.652 63.200 -0.503 0.000 0.844 344 S HN 0.357 nan 8.310 nan 0.000 0.459 345 I N 0.823 121.301 120.570 -0.153 0.000 2.090 345 I HA -0.159 4.010 4.170 -0.003 0.000 0.236 345 I C 2.320 178.401 176.117 -0.060 0.000 1.064 345 I CA 1.108 62.369 61.300 -0.065 0.000 1.324 345 I CB -0.399 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 1.107 122.290 121.223 -0.067 0.000 2.013 346 L HA -0.220 4.118 4.340 -0.003 0.000 0.212 346 L C 2.380 178.873 176.870 -0.628 0.000 1.073 346 L CA 2.370 57.031 54.840 -0.300 0.000 0.753 346 L CB -0.696 41.083 42.059 -0.468 0.000 0.890 346 L HN 0.230 nan 8.230 nan 0.000 0.432 347 A N -1.470 120.977 122.820 -0.623 0.000 2.067 347 A HA -0.067 4.251 4.320 -0.003 0.000 0.217 347 A C 2.322 179.869 177.584 -0.063 0.000 1.156 347 A CA 1.230 52.940 52.037 -0.545 0.000 0.683 347 A CB -0.751 18.092 19.000 -0.260 0.000 0.808 347 A HN 0.647 nan 8.150 nan 0.000 0.455 348 S N -0.827 114.840 115.700 -0.055 0.000 2.501 348 S HA 0.212 4.680 4.470 -0.003 0.000 0.220 348 S C 0.721 175.356 174.600 0.059 0.000 0.997 348 S CA -0.302 57.926 58.200 0.046 0.000 0.919 348 S CB -0.365 62.852 63.200 0.029 0.000 0.778 348 S HN 0.278 nan 8.310 nan 0.000 0.523 349 L N 3.085 124.321 121.223 0.022 0.000 2.514 349 L HA 0.107 4.446 4.340 -0.003 0.000 0.280 349 L C 1.343 178.274 176.870 0.103 0.000 1.223 349 L CA 0.455 55.327 54.840 0.053 0.000 0.864 349 L CB 0.345 42.426 42.059 0.037 0.000 1.118 349 L HN 0.354 nan 8.230 nan 0.000 0.494 350 S N 1.588 117.334 115.700 0.077 0.000 2.383 350 S HA -0.157 4.311 4.470 -0.003 0.000 0.229 350 S C 1.422 176.063 174.600 0.069 0.000 1.030 350 S CA 1.880 60.122 58.200 0.070 0.000 1.002 350 S CB -0.276 62.953 63.200 0.048 0.000 0.829 350 S HN 0.873 nan 8.310 nan 0.000 0.467 351 T N -0.762 113.830 114.554 0.063 0.000 3.107 351 T HA 0.257 4.606 4.350 -0.003 0.000 0.249 351 T C 1.064 175.773 174.700 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 1.815 121.686 119.950 -0.133 0.000 2.615 352 F HA 0.222 4.748 4.527 -0.003 0.000 0.297 352 F C 2.403 178.040 175.800 -0.272 0.000 1.124 352 F CA 0.111 57.937 58.000 -0.291 0.000 1.451 352 F CB -0.117 38.645 39.000 -0.397 0.000 1.103 352 F HN 0.026 nan 8.300 nan 0.000 0.569 353 Q N 0.698 120.486 119.800 -0.019 0.000 2.112 353 Q HA -0.223 4.115 4.340 -0.003 0.000 0.206 353 Q C 1.774 177.779 176.000 0.009 0.000 0.987 353 Q CA 1.869 57.767 55.803 0.159 0.000 0.858 353 Q CB -0.253 28.585 28.738 0.167 0.000 0.905 353 Q HN 0.541 nan 8.270 nan 0.000 0.420 354 Q N -0.989 118.744 119.800 -0.112 0.000 2.515 354 Q HA -0.068 4.271 4.340 -0.003 0.000 0.212 354 Q C 1.075 176.940 176.000 -0.225 0.000 0.970 354 Q CA 0.594 56.328 55.803 -0.116 0.000 0.941 354 Q CB -0.174 28.515 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 -0.535 0.000 2.382 355 M HA 0.196 4.675 4.480 -0.003 0.000 0.247 355 M C -0.437 175.572 176.300 -0.485 0.000 1.104 355 M CA -0.167 54.793 55.300 -0.568 0.000 1.030 355 M CB 0.175 32.280 32.600 -0.824 0.000 1.424 355 M HN 0.079 nan 8.290 nan 0.000 0.486 356 W N 1.966 122.974 121.300 -0.487 0.000 2.443 356 W HA 0.009 4.667 4.660 -0.003 0.000 0.335 356 W C -0.051 176.489 176.519 0.035 0.000 1.382 356 W CA -0.539 56.713 57.345 -0.155 0.000 1.305 356 W CB 0.070 29.477 29.460 -0.088 0.000 1.283 356 W HN -0.053 nan 8.180 nan 0.000 0.567 357 I N 4.679 125.525 120.570 0.460 0.000 2.436 357 I HA 0.010 4.178 4.170 -0.003 0.000 0.289 357 I C 1.037 177.402 176.117 0.413 0.000 1.083 357 I CA -0.284 61.240 61.300 0.372 0.000 1.372 357 I CB -0.737 37.502 38.000 0.399 0.000 1.408 357 I HN 0.326 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 4.658 4.350 -0.003 0.000 0.283 358 T C 1.193 175.805 174.700 -0.147 0.000 1.001 358 T CA -0.833 61.327 62.100 0.100 0.000 1.041 358 T CB 1.361 70.255 68.868 0.043 0.000 1.028 358 T HN 0.521 nan 8.240 nan 0.000 0.511 359 K N 0.561 120.818 120.400 -0.238 0.000 2.228 359 K HA -0.210 4.109 4.320 -0.003 0.000 0.205 359 K C 2.039 178.527 176.600 -0.187 0.000 1.045 359 K CA 1.290 57.352 56.287 -0.375 0.000 0.931 359 K CB -0.555 31.862 32.500 -0.138 0.000 0.727 359 K HN 0.572 nan 8.250 nan 0.000 0.458 360 Q N 1.158 120.897 119.800 -0.103 0.000 1.967 360 Q HA -0.179 4.160 4.340 -0.003 0.000 0.202 360 Q C 1.947 177.905 176.000 -0.070 0.000 0.985 360 Q CA 1.975 57.737 55.803 -0.067 0.000 0.839 360 Q CB -0.208 28.507 28.738 -0.038 0.000 0.906 360 Q HN 0.493 nan 8.270 nan 0.000 0.423 361 E N -0.370 119.803 120.200 -0.046 0.000 2.086 361 E HA -0.234 4.114 4.350 -0.003 0.000 0.200 361 E C 1.770 178.354 176.600 -0.027 0.000 1.012 361 E CA 1.861 58.251 56.400 -0.017 0.000 0.812 361 E CB -0.438 29.283 29.700 0.036 0.000 0.743 361 E HN 0.378 nan 8.360 nan 0.000 0.453 362 Y N 1.680 121.826 120.300 -0.257 0.000 2.109 362 Y HA -0.209 4.340 4.550 -0.003 0.000 0.285 362 Y C 1.776 177.566 175.900 -0.184 0.000 1.131 362 Y CA 1.864 59.797 58.100 -0.278 0.000 1.121 362 Y CB -0.338 37.719 38.460 -0.672 0.000 0.987 362 Y HN 0.011 nan 8.280 nan 0.000 0.495 363 D N 0.064 120.301 120.400 -0.272 0.000 2.271 363 D HA -0.183 4.455 4.640 -0.003 0.000 0.207 363 D C 1.738 177.900 176.300 -0.231 0.000 0.983 363 D CA 1.688 55.522 54.000 -0.276 0.000 0.878 363 D CB -0.085 40.636 40.800 -0.131 0.000 0.920 363 D HN 0.621 nan 8.370 nan 0.000 0.479 364 E N -0.523 119.572 120.200 -0.175 0.000 2.216 364 E HA 0.148 4.496 4.350 -0.003 0.000 0.192 364 E C 1.621 178.149 176.600 -0.120 0.000 0.973 364 E CA 0.369 56.695 56.400 -0.123 0.000 0.851 364 E CB 0.401 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 0.559 123.304 122.820 -0.126 0.000 2.382 365 A HA 0.488 4.806 4.320 -0.003 0.000 0.228 365 A C 0.951 178.484 177.584 -0.086 0.000 1.217 365 A CA 0.544 52.536 52.037 -0.075 0.000 0.923 365 A CB 0.298 19.290 19.000 -0.013 0.000 0.979 365 A HN 0.233 nan 8.150 nan 0.000 0.515 366 G N -0.365 108.304 108.800 -0.219 0.000 2.829 366 G HA2 -0.140 3.819 3.960 -0.003 0.000 0.628 366 G HA3 -0.140 3.819 3.960 -0.003 0.000 0.628 366 G C -1.611 173.328 174.900 0.065 0.000 1.412 366 G CA -0.269 44.697 45.100 -0.222 0.000 0.864 366 G HN 0.058 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 0.049 31.931 31.700 0.304 0.000 0.771 368 S N -0.643 115.166 115.700 0.181 0.000 2.374 368 S HA -0.217 4.252 4.470 -0.003 0.000 0.227 368 S C 1.740 176.445 174.600 0.175 0.000 1.037 368 S CA 1.120 59.423 58.200 0.172 0.000 1.024 368 S CB -1.037 62.226 63.200 0.106 0.000 0.861 368 S HN 0.048 nan 8.310 nan 0.000 0.456 369 I N 0.943 121.607 120.570 0.157 0.000 2.113 369 I HA -0.156 4.012 4.170 -0.003 0.000 0.242 369 I C 2.178 178.373 176.117 0.130 0.000 1.057 369 I CA 1.612 62.992 61.300 0.133 0.000 1.314 369 I CB -0.597 37.493 38.000 0.150 0.000 1.022 369 I HN 0.230 nan 8.210 nan 0.000 0.408 370 V N -0.487 119.533 119.914 0.176 0.000 2.951 370 V HA -0.192 3.926 4.120 -0.003 0.000 0.255 370 V C 2.451 178.586 176.094 0.067 0.000 1.088 370 V CA 1.655 64.030 62.300 0.126 0.000 1.109 370 V CB -0.887 31.035 31.823 0.166 0.000 0.724 370 V HN 0.725 nan 8.190 nan 0.000 0.471 371 H N 1.496 120.599 119.070 0.055 0.000 2.457 371 H HA -0.015 4.539 4.556 -0.003 0.000 0.297 371 H C 1.399 176.739 175.328 0.020 0.000 1.092 371 H CA 1.545 57.614 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 4.338 4.340 -0.003 0.000 0.208 372 R CA 0.000 55.960 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