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 1o1g_1_Y 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 4.112 4.350 -0.005 0.000 0.222 2 E C 1.031 177.578 176.600 -0.089 0.000 1.072 2 E CA 2.708 59.071 56.400 -0.063 0.000 0.902 2 E CB -0.205 29.461 29.700 -0.056 0.000 0.780 2 E HN 0.669 nan 8.360 nan 0.000 0.467 3 D N -2.153 118.210 120.400 -0.062 0.000 2.520 3 D HA 0.013 4.650 4.640 -0.005 0.000 0.223 3 D C 1.304 177.616 176.300 0.020 0.000 1.186 3 D CA 0.140 54.101 54.000 -0.064 0.000 0.821 3 D CB -0.486 40.227 40.800 -0.144 0.000 1.072 3 D HN 0.202 nan 8.370 nan 0.000 0.518 4 E N 1.360 121.582 120.200 0.037 0.000 2.085 4 E HA -0.227 4.120 4.350 -0.005 0.000 0.194 4 E C 1.353 178.000 176.600 0.079 0.000 0.994 4 E CA 2.189 58.629 56.400 0.067 0.000 0.801 4 E CB 0.036 29.764 29.700 0.046 0.000 0.743 4 E HN 0.403 nan 8.360 nan 0.000 0.453 5 T N -1.973 112.614 114.554 0.056 0.000 2.851 5 T HA -0.034 4.313 4.350 -0.005 0.000 0.262 5 T C 1.970 176.766 174.700 0.159 0.000 1.043 5 T CA 1.444 63.582 62.100 0.063 0.000 1.140 5 T CB -0.626 68.243 68.868 0.002 0.000 0.872 5 T HN 0.018 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 4.733 4.350 -0.005 0.000 0.268 6 T C 1.032 175.914 174.700 0.304 0.000 1.109 6 T CA 0.505 62.733 62.100 0.213 0.000 1.119 6 T CB -0.460 68.357 68.868 -0.086 0.000 0.900 6 T HN 0.682 nan 8.240 nan 0.000 0.503 7 A N 1.749 124.690 122.820 0.202 0.000 2.409 7 A HA 0.578 4.896 4.320 -0.005 0.000 0.262 7 A C 0.059 177.756 177.584 0.188 0.000 1.113 7 A CA -0.394 51.743 52.037 0.168 0.000 0.790 7 A CB 0.034 19.190 19.000 0.259 0.000 1.046 7 A HN 0.449 nan 8.150 nan 0.000 0.496 8 L N 2.373 123.656 121.223 0.099 0.000 2.344 8 L HA 0.634 4.972 4.340 -0.005 0.000 0.272 8 L C -0.659 176.217 176.870 0.009 0.000 1.035 8 L CA -0.898 53.928 54.840 -0.023 0.000 0.807 8 L CB 1.703 43.706 42.059 -0.092 0.000 1.237 8 L HN 0.388 nan 8.230 nan 0.000 0.442 9 V N 1.276 121.182 119.914 -0.014 0.000 2.482 9 V HA 0.239 4.356 4.120 -0.005 0.000 0.295 9 V C -0.812 175.360 176.094 0.130 0.000 1.026 9 V CA -0.548 61.706 62.300 -0.076 0.000 0.856 9 V CB 1.910 33.409 31.823 -0.539 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 0.652 5.110 4.460 -0.005 0.000 0.324 10 C C -0.522 174.556 174.990 0.148 0.000 1.226 10 C CA -0.459 58.644 59.018 0.142 0.000 1.450 10 C CB 0.262 28.037 27.740 0.059 0.000 2.123 10 C HN 0.951 nan 8.230 nan 0.000 0.454 11 D N 4.808 125.338 120.400 0.217 0.000 2.412 11 D HA 0.269 4.906 4.640 -0.005 0.000 0.224 11 D C -0.292 176.059 176.300 0.084 0.000 1.093 11 D CA 0.098 54.197 54.000 0.165 0.000 0.850 11 D CB 0.540 41.492 40.800 0.254 0.000 1.046 11 D HN 0.627 nan 8.370 nan 0.000 0.507 12 N N 2.901 121.647 118.700 0.077 0.000 2.408 12 N HA 0.430 5.167 4.740 -0.005 0.000 0.257 12 N C 0.177 175.683 175.510 -0.007 0.000 1.064 12 N CA -0.231 52.830 53.050 0.017 0.000 0.952 12 N CB 1.798 40.322 38.487 0.062 0.000 1.093 12 N HN 0.458 nan 8.380 nan 0.000 0.490 13 G N 0.052 108.822 108.800 -0.049 0.000 2.644 13 G HA2 0.265 4.222 3.960 -0.005 0.000 0.307 13 G HA3 0.265 4.222 3.960 -0.005 0.000 0.307 13 G C 0.484 175.362 174.900 -0.037 0.000 1.250 13 G CA -0.419 44.666 45.100 -0.025 0.000 0.996 13 G HN 0.382 nan 8.290 nan 0.000 0.489 14 S N -0.821 114.873 115.700 -0.010 0.000 2.406 14 S HA 0.008 4.475 4.470 -0.005 0.000 0.228 14 S C 2.062 176.698 174.600 0.060 0.000 1.020 14 S CA 1.429 59.627 58.200 -0.002 0.000 0.965 14 S CB 0.056 63.238 63.200 -0.030 0.000 0.798 14 S HN 0.804 nan 8.310 nan 0.000 0.488 15 G N 0.069 108.895 108.800 0.044 0.000 2.828 15 G HA2 0.363 4.320 3.960 -0.005 0.000 0.201 15 G HA3 0.363 4.320 3.960 -0.005 0.000 0.201 15 G C 0.023 174.930 174.900 0.012 0.000 1.102 15 G CA 0.017 45.171 45.100 0.090 0.000 0.815 15 G HN 0.195 nan 8.290 nan 0.000 0.590 16 L N 1.211 122.410 121.223 -0.040 0.000 2.354 16 L HA 0.639 4.976 4.340 -0.005 0.000 0.269 16 L C -0.357 176.389 176.870 -0.208 0.000 1.005 16 L CA -1.168 53.605 54.840 -0.112 0.000 0.819 16 L CB 1.815 43.844 42.059 -0.051 0.000 1.311 16 L HN -0.125 nan 8.230 nan 0.000 0.423 17 V N 2.175 121.827 119.914 -0.436 0.000 2.539 17 V HA 0.502 4.619 4.120 -0.005 0.000 0.292 17 V C -0.176 175.712 176.094 -0.344 0.000 1.045 17 V CA -0.820 61.191 62.300 -0.482 0.000 0.945 17 V CB 1.796 33.045 31.823 -0.958 0.000 0.993 17 V HN 0.598 nan 8.190 nan 0.000 0.464 18 K N 2.948 123.247 120.400 -0.168 0.000 2.323 18 K HA 0.879 5.196 4.320 -0.005 0.000 0.259 18 K C -0.479 176.038 176.600 -0.139 0.000 0.947 18 K CA -0.057 56.096 56.287 -0.225 0.000 0.819 18 K CB 1.975 34.370 32.500 -0.175 0.000 1.109 18 K HN 0.954 nan 8.250 nan 0.000 0.429 19 A N 1.094 123.765 122.820 -0.248 0.000 2.593 19 A HA 0.960 5.277 4.320 -0.005 0.000 0.290 19 A C -0.581 176.942 177.584 -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 0.022 0.000 1.290 19 A HN 0.784 nan 8.150 nan 0.000 0.414 20 G N -1.324 107.491 108.800 0.026 0.000 2.352 20 G HA2 0.504 4.461 3.960 -0.005 0.000 0.283 20 G HA3 0.504 4.461 3.960 -0.005 0.000 0.283 20 G C -1.665 173.146 174.900 -0.148 0.000 1.308 20 G CA -0.751 44.316 45.100 -0.054 0.000 0.892 20 G HN 0.898 nan 8.290 nan 0.000 0.504 21 F N 1.370 121.521 119.950 0.334 0.000 2.443 21 F HA 0.699 5.224 4.527 -0.004 0.000 0.335 21 F C 1.014 176.930 175.800 0.193 0.000 1.104 21 F CA -0.043 58.082 58.000 0.208 0.000 1.013 21 F CB 2.064 41.142 39.000 0.131 0.000 1.136 21 F HN 0.738 nan 8.300 nan 0.000 0.470 22 A N 1.984 124.929 122.820 0.207 0.000 2.520 22 A HA 0.463 4.780 4.320 -0.005 0.000 0.245 22 A C 1.119 178.787 177.584 0.139 0.000 1.072 22 A CA 0.934 53.004 52.037 0.055 0.000 0.761 22 A CB -0.674 18.356 19.000 0.049 0.000 1.004 22 A HN 1.432 nan 8.150 nan 0.000 0.499 23 G N 2.208 111.064 108.800 0.094 0.000 2.799 23 G HA2 -0.169 3.788 3.960 -0.005 0.000 0.200 23 G HA3 -0.169 3.788 3.960 -0.005 0.000 0.200 23 G C 0.043 175.035 174.900 0.154 0.000 1.206 23 G CA 0.117 45.285 45.100 0.113 0.000 0.827 23 G HN 0.763 nan 8.290 nan 0.000 0.511 24 D N 1.416 121.968 120.400 0.254 0.000 2.364 24 D HA 0.250 4.887 4.640 -0.005 0.000 0.236 24 D C 0.595 177.075 176.300 0.301 0.000 1.221 24 D CA 0.161 54.325 54.000 0.273 0.000 0.891 24 D CB 0.643 41.650 40.800 0.345 0.000 1.190 24 D HN 0.292 nan 8.370 nan 0.000 0.449 25 D N -0.795 119.734 120.400 0.214 0.000 2.333 25 D HA 0.176 4.813 4.640 -0.005 0.000 0.208 25 D C 0.179 176.618 176.300 0.231 0.000 0.984 25 D CA 0.488 54.606 54.000 0.196 0.000 0.873 25 D CB 0.684 41.552 40.800 0.113 0.000 0.935 25 D HN 0.355 nan 8.370 nan 0.000 0.521 26 A N 1.034 123.927 122.820 0.122 0.000 2.606 26 A HA 0.504 4.821 4.320 -0.005 0.000 0.293 26 A C -2.714 174.418 177.584 -0.753 0.000 1.082 26 A CA -1.178 50.747 52.037 -0.185 0.000 0.685 26 A CB 1.560 20.484 19.000 -0.126 0.000 1.284 26 A HN -0.245 nan 8.150 nan 0.000 0.408 27 P HA 0.109 nan 4.420 nan 0.000 0.264 27 P C 0.172 177.047 177.300 -0.709 0.000 1.193 27 P CA 0.103 62.269 63.100 -1.556 0.000 0.763 27 P CB 0.894 31.637 31.700 -1.595 0.000 0.810 28 R N 3.298 123.529 120.500 -0.448 0.000 2.148 28 R HA 0.112 4.449 4.340 -0.005 0.000 0.223 28 R C 0.395 176.606 176.300 -0.149 0.000 1.088 28 R CA 1.092 57.090 56.100 -0.171 0.000 0.985 28 R CB -0.306 29.999 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 4.953 4.320 -0.005 0.000 0.299 29 A C -1.544 176.040 177.584 -0.001 0.000 1.049 29 A CA -0.686 51.339 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 2.731 122.711 119.914 0.110 0.000 2.623 30 V HA 0.816 4.933 4.120 -0.005 0.000 0.304 30 V C -0.969 175.294 176.094 0.280 0.000 1.054 30 V CA -0.482 61.854 62.300 0.061 0.000 0.882 30 V CB 0.864 32.672 31.823 -0.024 0.000 1.002 30 V HN 1.173 nan 8.190 nan 0.000 0.424 31 F N 3.586 123.519 119.950 -0.029 0.000 2.725 31 F HA 0.825 5.351 4.527 -0.002 0.000 0.309 31 F C -3.137 172.645 175.800 -0.030 0.000 1.132 31 F CA -2.418 55.572 58.000 -0.017 0.000 0.957 31 F CB 1.336 40.339 39.000 0.005 0.000 1.286 31 F HN 0.316 nan 8.300 nan 0.000 0.440 32 P HA 0.021 nan 4.420 nan 0.000 0.269 32 P C -0.256 176.999 177.300 -0.074 0.000 1.209 32 P CA 0.016 63.111 63.100 -0.009 0.000 0.776 32 P CB 1.408 33.098 31.700 -0.017 0.000 0.876 33 S N 2.338 117.931 115.700 -0.179 0.000 3.548 33 S HA 0.262 4.729 4.470 -0.005 0.000 0.195 33 S C 0.331 174.724 174.600 -0.346 0.000 1.432 33 S CA -0.581 57.483 58.200 -0.227 0.000 1.087 33 S CB -1.275 61.824 63.200 -0.170 0.000 1.337 33 S HN 0.185 nan 8.310 nan 0.000 0.505 34 I N 0.354 120.728 120.570 -0.328 0.000 2.957 34 I HA 0.671 4.838 4.170 -0.005 0.000 0.310 34 I C -0.478 175.507 176.117 -0.221 0.000 1.063 34 I CA -1.277 59.779 61.300 -0.406 0.000 1.033 34 I CB 1.441 39.176 38.000 -0.440 0.000 1.230 34 I HN -0.173 nan 8.210 nan 0.000 0.447 35 V N 1.560 121.364 119.914 -0.184 0.000 2.532 35 V HA 0.626 4.744 4.120 -0.005 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 1.744 33.512 31.823 -0.093 0.000 1.012 35 V HN 1.045 nan 8.190 nan 0.000 0.432 36 G N 3.129 111.919 108.800 -0.017 0.000 2.371 36 G HA2 0.705 4.662 3.960 -0.005 0.000 0.326 36 G HA3 0.705 4.662 3.960 -0.005 0.000 0.326 36 G C -0.828 174.110 174.900 0.062 0.000 1.127 36 G CA -0.679 44.429 45.100 0.014 0.000 0.885 36 G HN 0.498 nan 8.290 nan 0.000 0.477 37 R N 2.275 122.797 120.500 0.036 0.000 2.435 37 R HA 0.437 4.775 4.340 -0.005 0.000 0.308 37 R C -2.455 173.867 176.300 0.036 0.000 0.975 37 R CA -2.337 53.784 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 -0.238 177.049 177.300 -0.022 0.000 1.199 38 P CA 0.123 63.253 63.100 0.051 0.000 0.763 38 P CB 0.775 32.538 31.700 0.104 0.000 0.790 39 R N 2.025 122.481 120.500 -0.073 0.000 2.241 39 R HA -0.069 4.268 4.340 -0.005 0.000 0.224 39 R C 0.242 176.232 176.300 -0.516 0.000 1.101 39 R CA 1.053 56.993 56.100 -0.266 0.000 0.995 39 R CB -0.367 29.741 30.300 -0.321 0.000 0.870 39 R HN 0.713 nan 8.270 nan 0.000 0.463 40 H N -1.138 117.942 119.070 0.017 0.000 2.928 40 H HA 0.237 4.790 4.556 -0.005 0.000 0.371 40 H C -0.646 174.693 175.328 0.019 0.000 1.186 40 H CA -0.889 55.168 56.048 0.015 0.000 1.134 40 H CB 1.191 30.960 29.762 0.010 0.000 1.824 40 H HN -0.242 nan 8.280 nan 0.000 0.554 41 Q N 1.111 120.997 119.800 0.143 0.000 2.261 41 Q HA 0.587 4.924 4.340 -0.005 0.000 0.252 41 Q C 0.274 176.321 176.000 0.078 0.000 0.915 41 Q CA -0.096 55.758 55.803 0.086 0.000 0.915 41 Q CB 1.703 30.475 28.738 0.057 0.000 1.204 41 Q HN 0.975 nan 8.270 nan 0.000 0.421 42 G N -0.268 108.571 108.800 0.064 0.000 2.324 42 G HA2 0.400 4.358 3.960 -0.005 0.000 0.293 42 G HA3 0.400 4.358 3.960 -0.005 0.000 0.293 42 G C -1.408 173.526 174.900 0.055 0.000 1.297 42 G CA -0.124 45.007 45.100 0.051 0.000 0.853 42 G HN 0.653 nan 8.290 nan 0.000 0.535 43 V N -2.791 117.151 119.914 0.047 0.000 3.130 43 V HA 0.901 5.018 4.120 -0.005 0.000 0.310 43 V C 0.016 176.139 176.094 0.049 0.000 1.158 43 V CA -1.354 60.977 62.300 0.053 0.000 1.029 43 V CB 2.005 33.851 31.823 0.038 0.000 1.057 43 V HN 0.912 nan 8.190 nan 0.000 0.436 44 M N 1.474 121.111 119.600 0.061 0.000 2.291 44 M HA 0.459 4.936 4.480 -0.005 0.000 0.324 44 M C -0.038 176.284 176.300 0.035 0.000 1.148 44 M CA -0.655 54.673 55.300 0.047 0.000 1.104 44 M CB 1.333 33.970 32.600 0.060 0.000 1.483 44 M HN 0.580 nan 8.290 nan 0.000 0.467 45 V N 2.508 122.437 119.914 0.025 0.000 2.434 45 V HA 0.257 4.374 4.120 -0.005 0.000 0.281 45 V C 1.294 177.401 176.094 0.021 0.000 1.005 45 V CA 1.686 63.998 62.300 0.020 0.000 1.089 45 V CB -0.354 31.477 31.823 0.014 0.000 0.978 45 V HN 1.180 nan 8.190 nan 0.000 0.474 46 G N 4.470 113.281 108.800 0.020 0.000 2.234 46 G HA2 -0.236 3.722 3.960 -0.005 0.000 0.235 46 G HA3 -0.236 3.722 3.960 -0.005 0.000 0.235 46 G C -0.119 174.793 174.900 0.020 0.000 0.997 46 G CA 0.204 45.315 45.100 0.018 0.000 0.623 46 G HN 0.531 nan 8.290 nan 0.000 0.514 47 M N 1.004 120.621 119.600 0.027 0.000 2.494 47 M HA 0.682 5.159 4.480 -0.005 0.000 0.300 47 M C 1.099 177.412 176.300 0.021 0.000 1.189 47 M CA 0.494 55.811 55.300 0.027 0.000 0.982 47 M CB 1.424 34.051 32.600 0.045 0.000 1.534 47 M HN 0.382 nan 8.290 nan 0.000 0.488 48 G N -0.095 108.711 108.800 0.011 0.000 2.522 48 G HA2 0.320 4.277 3.960 -0.005 0.000 0.304 48 G HA3 0.320 4.277 3.960 -0.005 0.000 0.304 48 G C -0.813 174.089 174.900 0.003 0.000 1.210 48 G CA -0.609 44.493 45.100 0.004 0.000 0.960 48 G HN 0.547 nan 8.290 nan 0.000 0.497 49 Q N 0.208 120.009 119.800 0.001 0.000 2.286 49 Q HA 0.071 4.408 4.340 -0.005 0.000 0.290 49 Q C -0.225 175.753 176.000 -0.037 0.000 1.049 49 Q CA 0.814 56.617 55.803 -0.001 0.000 0.923 49 Q CB 0.866 29.604 28.738 0.000 0.000 1.183 49 Q HN 0.269 nan 8.270 nan 0.000 0.383 50 K N 2.700 123.068 120.400 -0.054 0.000 2.345 50 K HA 0.089 4.407 4.320 -0.005 0.000 0.255 50 K C 0.435 176.960 176.600 -0.125 0.000 0.934 50 K CA -0.320 55.866 56.287 -0.168 0.000 0.801 50 K CB 1.309 33.586 32.500 -0.373 0.000 1.137 50 K HN 0.614 nan 8.250 nan 0.000 0.424 51 D N 0.406 120.723 120.400 -0.138 0.000 2.289 51 D HA -0.045 4.592 4.640 -0.005 0.000 0.207 51 D C 0.273 176.521 176.300 -0.086 0.000 0.966 51 D CA 0.348 54.296 54.000 -0.085 0.000 0.868 51 D CB 0.638 41.394 40.800 -0.074 0.000 0.943 51 D HN 0.185 nan 8.370 nan 0.000 0.514 52 S N -1.772 113.818 115.700 -0.183 0.000 2.565 52 S HA 0.534 5.001 4.470 -0.005 0.000 0.269 52 S C -2.244 172.198 174.600 -0.263 0.000 1.153 52 S CA -0.729 57.394 58.200 -0.129 0.000 0.835 52 S CB 1.076 64.215 63.200 -0.103 0.000 1.122 52 S HN 0.112 nan 8.310 nan 0.000 0.462 53 Y N 0.492 120.749 120.300 -0.071 0.000 2.524 53 Y HA 0.724 5.271 4.550 -0.005 0.000 0.347 53 Y C -0.551 175.263 175.900 -0.143 0.000 1.005 53 Y CA -0.553 57.492 58.100 -0.092 0.000 1.025 53 Y CB 2.162 40.578 38.460 -0.074 0.000 1.275 53 Y HN 0.506 nan 8.280 nan 0.000 0.460 54 V N 1.879 121.758 119.914 -0.058 0.000 2.841 54 V HA 0.797 4.914 4.120 -0.005 0.000 0.310 54 V C 0.317 176.245 176.094 -0.277 0.000 1.090 54 V CA -0.252 61.915 62.300 -0.221 0.000 0.930 54 V CB 1.318 32.913 31.823 -0.380 0.000 1.014 54 V HN 1.105 nan 8.190 nan 0.000 0.425 55 G N 3.942 112.676 108.800 -0.110 0.000 2.531 55 G HA2 -0.291 3.666 3.960 -0.005 0.000 0.274 55 G HA3 -0.291 3.666 3.960 -0.005 0.000 0.274 55 G C 0.366 175.262 174.900 -0.008 0.000 1.159 55 G CA 0.948 46.075 45.100 0.045 0.000 0.969 55 G HN 0.754 nan 8.290 nan 0.000 0.554 56 D N 0.581 120.981 120.400 -0.000 0.000 2.149 56 D HA 0.111 4.748 4.640 -0.005 0.000 0.201 56 D C 2.195 178.476 176.300 -0.033 0.000 0.972 56 D CA 1.313 55.310 54.000 -0.005 0.000 0.835 56 D CB -0.028 40.777 40.800 0.008 0.000 0.966 56 D HN 0.523 nan 8.370 nan 0.000 0.476 57 E N 0.162 120.347 120.200 -0.025 0.000 2.204 57 E HA -0.138 4.209 4.350 -0.005 0.000 0.195 57 E C 1.983 178.494 176.600 -0.148 0.000 0.990 57 E CA 0.644 57.020 56.400 -0.040 0.000 0.821 57 E CB 0.010 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 0.604 123.373 122.820 -0.085 0.000 1.970 58 A HA -0.171 4.146 4.320 -0.005 0.000 0.216 58 A C 2.046 179.558 177.584 -0.120 0.000 1.170 58 A CA 1.053 53.022 52.037 -0.112 0.000 0.645 58 A CB -0.162 18.798 19.000 -0.068 0.000 0.816 58 A HN 0.071 nan 8.150 nan 0.000 0.447 59 Q N 0.786 120.532 119.800 -0.090 0.000 2.049 59 Q HA -0.116 4.221 4.340 -0.005 0.000 0.198 59 Q C 2.336 178.294 176.000 -0.070 0.000 0.971 59 Q CA 2.429 58.191 55.803 -0.067 0.000 0.833 59 Q CB -0.482 28.233 28.738 -0.039 0.000 0.896 59 Q HN 0.706 nan 8.270 nan 0.000 0.434 60 S N -0.344 115.309 115.700 -0.078 0.000 2.399 60 S HA -0.123 4.344 4.470 -0.005 0.000 0.231 60 S C 1.261 175.797 174.600 -0.105 0.000 1.022 60 S CA 1.157 59.312 58.200 -0.076 0.000 0.983 60 S CB -0.204 62.956 63.200 -0.068 0.000 0.803 60 S HN 0.319 nan 8.310 nan 0.000 0.480 61 K N 1.250 121.547 120.400 -0.172 0.000 2.570 61 K HA 0.232 4.549 4.320 -0.005 0.000 0.210 61 K C 1.688 178.196 176.600 -0.154 0.000 1.048 61 K CA -0.246 55.918 56.287 -0.204 0.000 1.167 61 K CB 0.226 32.487 32.500 -0.398 0.000 0.892 61 K HN 0.538 nan 8.250 nan 0.000 0.480 62 R N -0.333 120.107 120.500 -0.099 0.000 2.152 62 R HA -0.069 4.268 4.340 -0.005 0.000 0.232 62 R C 1.802 178.079 176.300 -0.038 0.000 1.117 62 R CA 1.495 57.555 56.100 -0.067 0.000 0.981 62 R CB -0.613 29.662 30.300 -0.041 0.000 0.870 62 R HN 0.131 nan 8.270 nan 0.000 0.451 63 G N 2.454 111.235 108.800 -0.032 0.000 2.448 63 G HA2 -0.175 3.782 3.960 -0.005 0.000 0.219 63 G HA3 -0.175 3.782 3.960 -0.005 0.000 0.219 63 G C 1.472 176.378 174.900 0.011 0.000 1.127 63 G CA 0.926 46.022 45.100 -0.007 0.000 0.766 63 G HN 0.564 nan 8.290 nan 0.000 0.552 64 I N -2.184 118.386 120.570 -0.001 0.000 3.976 64 I HA 0.490 4.658 4.170 -0.005 0.000 0.337 64 I C -0.148 175.986 176.117 0.029 0.000 1.359 64 I CA -0.388 60.942 61.300 0.050 0.000 1.098 64 I CB 0.180 38.211 38.000 0.052 0.000 1.027 64 I HN -0.144 nan 8.210 nan 0.000 0.394 65 L N 0.588 121.806 121.223 -0.008 0.000 2.309 65 L HA 0.643 4.980 4.340 -0.005 0.000 0.261 65 L C -0.281 176.580 176.870 -0.015 0.000 1.021 65 L CA -0.849 53.985 54.840 -0.010 0.000 0.823 65 L CB 2.031 44.078 42.059 -0.020 0.000 1.366 65 L HN 0.034 nan 8.230 nan 0.000 0.423 66 T N -0.163 114.383 114.554 -0.015 0.000 2.756 66 T HA 0.560 4.907 4.350 -0.005 0.000 0.290 66 T C -0.227 174.464 174.700 -0.014 0.000 0.985 66 T CA -0.633 61.459 62.100 -0.013 0.000 0.955 66 T CB 0.685 69.542 68.868 -0.018 0.000 0.930 66 T HN 0.284 nan 8.240 nan 0.000 0.451 67 L N 3.234 124.449 121.223 -0.013 0.000 2.349 67 L HA 0.481 4.818 4.340 -0.005 0.000 0.275 67 L C 0.438 177.300 176.870 -0.013 0.000 1.115 67 L CA -0.326 54.492 54.840 -0.035 0.000 0.820 67 L CB 0.849 42.889 42.059 -0.032 0.000 1.135 67 L HN 0.655 nan 8.230 nan 0.000 0.445 68 K N 2.964 123.323 120.400 -0.067 0.000 2.501 68 K HA 0.381 4.698 4.320 -0.005 0.000 0.252 68 K C -1.611 174.935 176.600 -0.090 0.000 0.934 68 K CA -0.652 55.627 56.287 -0.013 0.000 0.797 68 K CB 2.252 34.739 32.500 -0.022 0.000 1.270 68 K HN 0.218 nan 8.250 nan 0.000 0.431 69 Y N 2.231 122.476 120.300 -0.091 0.000 2.518 69 Y HA 0.173 4.721 4.550 -0.003 0.000 0.344 69 Y C -1.665 174.147 175.900 -0.147 0.000 0.982 69 Y CA -1.909 56.120 58.100 -0.117 0.000 1.234 69 Y CB 0.926 39.315 38.460 -0.118 0.000 1.114 69 Y HN 0.540 nan 8.280 nan 0.000 0.515 70 P HA -0.108 nan 4.420 nan 0.000 0.221 70 P C -0.230 176.949 177.300 -0.202 0.000 1.145 70 P CA 1.433 64.428 63.100 -0.176 0.000 0.795 70 P CB 0.414 31.957 31.700 -0.261 0.000 0.775 71 I N 0.200 120.689 120.570 -0.135 0.000 2.405 71 I HA 0.165 4.332 4.170 -0.005 0.000 0.280 71 I C 0.253 176.305 176.117 -0.108 0.000 1.027 71 I CA -0.569 60.649 61.300 -0.138 0.000 1.161 71 I CB 1.251 39.174 38.000 -0.128 0.000 1.300 71 I HN -0.213 nan 8.210 nan 0.000 0.463 72 E N 6.026 126.152 120.200 -0.123 0.000 2.081 72 E HA 0.184 4.531 4.350 -0.005 0.000 0.281 72 E C -0.400 176.134 176.600 -0.111 0.000 0.986 72 E CA -0.400 55.888 56.400 -0.187 0.000 0.796 72 E CB 0.530 30.144 29.700 -0.144 0.000 1.085 72 E HN 0.467 nan 8.360 nan 0.000 0.398 73 H N 2.232 121.272 119.070 -0.050 0.000 2.839 73 H HA -0.219 4.338 4.556 0.001 0.000 0.298 73 H C 1.080 176.410 175.328 0.003 0.000 1.224 73 H CA 1.100 57.126 56.048 -0.036 0.000 1.144 73 H CB -1.418 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 -1.160 107.684 108.800 0.072 0.000 2.253 74 G HA2 -0.313 3.644 3.960 -0.005 0.000 0.251 74 G HA3 -0.313 3.644 3.960 -0.005 0.000 0.251 74 G C 0.276 175.201 174.900 0.042 0.000 0.998 74 G CA 0.276 45.420 45.100 0.072 0.000 0.621 74 G HN 0.392 nan 8.290 nan 0.000 0.524 75 I N 1.626 122.215 120.570 0.032 0.000 2.385 75 I HA 0.440 4.608 4.170 -0.005 0.000 0.294 75 I C 0.981 177.040 176.117 -0.097 0.000 0.988 75 I CA -1.600 59.703 61.300 0.005 0.000 1.265 75 I CB 1.258 39.286 38.000 0.046 0.000 1.388 75 I HN 0.048 nan 8.210 nan 0.000 0.480 76 I N 5.629 126.077 120.570 -0.203 0.000 2.436 76 I HA 0.024 4.191 4.170 -0.005 0.000 0.289 76 I C 1.313 177.140 176.117 -0.483 0.000 1.083 76 I CA 0.406 61.412 61.300 -0.491 0.000 1.372 76 I CB 0.527 37.944 38.000 -0.971 0.000 1.408 76 I HN 0.621 nan 8.210 nan 0.000 0.516 77 T N 3.561 117.895 114.554 -0.365 0.000 3.039 77 T HA 0.039 4.386 4.350 -0.005 0.000 0.250 77 T C 0.602 175.148 174.700 -0.256 0.000 1.052 77 T CA 0.507 62.473 62.100 -0.223 0.000 1.125 77 T CB -0.066 68.727 68.868 -0.125 0.000 0.908 77 T HN 0.452 nan 8.240 nan 0.000 0.473 78 N N -0.161 118.336 118.700 -0.338 0.000 2.483 78 N HA 0.229 4.966 4.740 -0.005 0.000 0.267 78 N C -0.595 174.735 175.510 -0.301 0.000 0.998 78 N CA -0.698 52.220 53.050 -0.220 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 4.690 4.660 -0.005 0.000 0.264 79 W C 1.976 178.500 176.519 0.008 0.000 1.264 79 W CA 0.110 57.458 57.345 0.004 0.000 1.306 79 W CB 0.231 29.723 29.460 0.054 0.000 1.110 79 W HN 0.621 nan 8.180 nan 0.000 0.606 80 D N 0.623 121.117 120.400 0.157 0.000 2.091 80 D HA -0.181 4.456 4.640 -0.005 0.000 0.199 80 D C 1.077 177.400 176.300 0.038 0.000 0.980 80 D CA 1.534 55.595 54.000 0.101 0.000 0.831 80 D CB -0.210 40.634 40.800 0.073 0.000 0.987 80 D HN -0.007 nan 8.370 nan 0.000 0.460 81 D N -0.012 120.374 120.400 -0.023 0.000 2.264 81 D HA -0.106 4.532 4.640 -0.005 0.000 0.208 81 D C 1.896 178.104 176.300 -0.153 0.000 0.966 81 D CA 0.487 54.441 54.000 -0.077 0.000 0.864 81 D CB -0.179 40.561 40.800 -0.100 0.000 0.933 81 D HN 0.274 nan 8.370 nan 0.000 0.499 82 M N 0.470 119.929 119.600 -0.234 0.000 2.160 82 M HA -0.047 4.430 4.480 -0.005 0.000 0.264 82 M C 1.878 177.929 176.300 -0.417 0.000 1.073 82 M CA 1.321 56.320 55.300 -0.502 0.000 1.142 82 M CB -0.148 32.028 32.600 -0.708 0.000 1.358 82 M HN -0.101 nan 8.290 nan 0.000 0.422 83 E N -0.232 119.971 120.200 0.004 0.000 2.160 83 E HA -0.259 4.089 4.350 -0.005 0.000 0.195 83 E C 1.852 178.691 176.600 0.399 0.000 0.991 83 E CA 1.353 58.011 56.400 0.430 0.000 0.810 83 E CB -0.013 29.923 29.700 0.393 0.000 0.742 83 E HN 0.505 nan 8.360 nan 0.000 0.466 84 K N 0.197 120.696 120.400 0.165 0.000 2.026 84 K HA -0.120 4.197 4.320 -0.005 0.000 0.208 84 K C 2.209 178.903 176.600 0.157 0.000 1.048 84 K CA 1.608 57.980 56.287 0.142 0.000 0.929 84 K CB -0.125 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 -0.307 120.260 120.570 -0.004 0.000 2.286 85 I HA -0.286 3.881 4.170 -0.005 0.000 0.248 85 I C 2.081 178.249 176.117 0.085 0.000 1.115 85 I CA 0.948 62.254 61.300 0.009 0.000 1.392 85 I CB -0.320 37.565 38.000 -0.193 0.000 1.065 85 I HN 0.345 nan 8.210 nan 0.000 0.418 86 W N 0.844 122.154 121.300 0.016 0.000 2.355 86 W HA -0.204 4.453 4.660 -0.006 0.000 0.309 86 W C 2.680 178.952 176.519 -0.410 0.000 1.206 86 W CA 1.622 58.760 57.345 -0.346 0.000 1.284 86 W CB -1.379 27.867 29.460 -0.356 0.000 1.145 86 W HN 0.320 nan 8.180 nan 0.000 0.502 87 H N -1.401 117.871 119.070 0.337 0.000 2.319 87 H HA -0.265 4.288 4.556 -0.005 0.000 0.297 87 H C 2.304 177.855 175.328 0.371 0.000 1.097 87 H CA 2.697 59.061 56.048 0.526 0.000 1.285 87 H CB -0.445 29.672 29.762 0.592 0.000 1.368 87 H HN 0.060 nan 8.280 nan 0.000 0.495 88 H N -0.635 118.659 119.070 0.375 0.000 2.352 88 H HA -0.119 4.434 4.556 -0.005 0.000 0.299 88 H C 2.049 177.421 175.328 0.074 0.000 1.097 88 H CA 2.341 58.517 56.048 0.214 0.000 1.311 88 H CB -0.292 29.547 29.762 0.128 0.000 1.377 88 H HN 0.415 nan 8.280 nan 0.000 0.504 89 T N 0.082 114.653 114.554 0.028 0.000 2.737 89 T HA -0.124 4.223 4.350 -0.005 0.000 0.265 89 T C 1.657 176.248 174.700 -0.182 0.000 1.038 89 T CA 1.483 63.547 62.100 -0.061 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 0.472 120.309 119.950 -0.189 0.000 2.060 90 F HA 0.085 4.610 4.527 -0.004 0.000 0.295 90 F C 2.246 177.840 175.800 -0.344 0.000 1.120 90 F CA 0.401 58.164 58.000 -0.395 0.000 1.205 90 F CB -1.269 37.299 39.000 -0.720 0.000 0.986 90 F HN 0.134 nan 8.300 nan 0.000 0.470 91 Y N -0.102 120.225 120.300 0.045 0.000 2.395 91 Y HA -0.049 4.498 4.550 -0.004 0.000 0.293 91 Y C 1.827 177.693 175.900 -0.056 0.000 1.123 91 Y CA 1.260 59.351 58.100 -0.015 0.000 1.227 91 Y CB -0.869 37.559 38.460 -0.054 0.000 1.012 91 Y HN 0.145 nan 8.280 nan 0.000 0.552 92 N N -1.277 117.414 118.700 -0.015 0.000 2.571 92 N HA -0.050 4.687 4.740 -0.005 0.000 0.195 92 N C 1.514 176.891 175.510 -0.222 0.000 1.040 92 N CA 0.403 53.362 53.050 -0.151 0.000 0.890 92 N CB 0.080 38.370 38.487 -0.329 0.000 1.233 92 N HN 0.011 nan 8.380 nan 0.000 0.435 93 E N 1.258 121.243 120.200 -0.358 0.000 2.015 93 E HA -0.012 4.335 4.350 -0.005 0.000 0.191 93 E C 1.799 178.340 176.600 -0.099 0.000 0.991 93 E CA 0.930 57.173 56.400 -0.262 0.000 0.802 93 E CB -0.081 29.434 29.700 -0.309 0.000 0.759 93 E HN 0.365 nan 8.360 nan 0.000 0.447 94 L N -0.281 120.904 121.223 -0.063 0.000 2.529 94 L HA 0.190 4.527 4.340 -0.005 0.000 0.223 94 L C 0.558 177.473 176.870 0.075 0.000 1.113 94 L CA -0.001 54.848 54.840 0.014 0.000 0.861 94 L CB -0.012 41.988 42.059 -0.098 0.000 1.012 94 L HN 0.059 nan 8.230 nan 0.000 0.461 95 R N -0.075 120.443 120.500 0.030 0.000 3.758 95 R HA -0.152 4.185 4.340 -0.005 0.000 0.299 95 R C -0.029 176.312 176.300 0.068 0.000 1.182 95 R CA 0.681 56.817 56.100 0.061 0.000 0.809 95 R CB -2.299 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 4.959 4.120 -0.005 0.000 0.314 96 V C 0.655 176.694 176.094 -0.091 0.000 1.066 96 V CA -0.506 61.775 62.300 -0.032 0.000 1.021 96 V CB 1.885 33.579 31.823 -0.215 0.000 1.076 96 V HN 0.179 nan 8.190 nan 0.000 0.462 97 A N 3.305 126.120 122.820 -0.007 0.000 2.289 97 A HA 0.689 5.006 4.320 -0.005 0.000 0.298 97 A C -1.081 176.413 177.584 -0.150 0.000 1.208 97 A CA -1.574 50.439 52.037 -0.040 0.000 0.845 97 A CB 0.599 19.646 19.000 0.077 0.000 1.125 97 A HN 0.817 nan 8.150 nan 0.000 0.517 98 P HA -0.160 nan 4.420 nan 0.000 0.221 98 P C 0.692 177.839 177.300 -0.256 0.000 1.150 98 P CA 1.041 63.785 63.100 -0.593 0.000 0.800 98 P CB 0.202 31.166 31.700 -1.226 0.000 0.787 99 E N 1.067 121.196 120.200 -0.117 0.000 2.515 99 E HA -0.142 4.205 4.350 -0.005 0.000 0.201 99 E C 1.073 177.639 176.600 -0.057 0.000 1.071 99 E CA 0.716 57.085 56.400 -0.051 0.000 0.880 99 E CB -0.570 29.133 29.700 0.005 0.000 0.828 99 E HN 0.508 nan 8.360 nan 0.000 0.540 100 E N 0.721 120.877 120.200 -0.074 0.000 2.812 100 E HA 0.063 4.410 4.350 -0.005 0.000 0.211 100 E C -0.534 175.855 176.600 -0.352 0.000 0.986 100 E CA -0.389 55.906 56.400 -0.175 0.000 1.119 100 E CB -0.122 29.469 29.700 -0.182 0.000 1.046 100 E HN 0.199 nan 8.360 nan 0.000 0.474 101 H N 1.501 120.468 119.070 -0.172 0.000 2.547 101 H HA 0.407 4.960 4.556 -0.005 0.000 0.342 101 H C -2.580 172.599 175.328 -0.249 0.000 1.048 101 H CA -1.718 54.223 56.048 -0.178 0.000 1.204 101 H CB 2.310 31.979 29.762 -0.155 0.000 1.493 101 H HN 0.035 nan 8.280 nan 0.000 0.511 102 P HA 0.071 nan 4.420 nan 0.000 0.271 102 P C -0.481 176.669 177.300 -0.250 0.000 1.216 102 P CA -0.100 62.704 63.100 -0.492 0.000 0.776 102 P CB 0.742 31.778 31.700 -1.108 0.000 0.881 103 T N 3.560 118.054 114.554 -0.099 0.000 2.833 103 T HA 0.414 4.762 4.350 -0.005 0.000 0.297 103 T C -0.387 174.491 174.700 0.296 0.000 1.015 103 T CA -0.436 61.699 62.100 0.058 0.000 0.963 103 T CB 0.221 69.043 68.868 -0.077 0.000 0.955 103 T HN 0.238 nan 8.240 nan 0.000 0.449 104 L N 5.460 126.878 121.223 0.325 0.000 2.264 104 L HA 0.628 4.965 4.340 -0.005 0.000 0.289 104 L C -1.041 175.887 176.870 0.098 0.000 1.044 104 L CA -0.540 54.456 54.840 0.261 0.000 0.807 104 L CB 0.319 42.432 42.059 0.091 0.000 1.192 104 L HN 0.562 nan 8.230 nan 0.000 0.425 105 L N 3.542 124.814 121.223 0.082 0.000 2.331 105 L HA 0.688 5.026 4.340 -0.005 0.000 0.268 105 L C 0.120 177.015 176.870 0.040 0.000 1.015 105 L CA -0.712 54.151 54.840 0.039 0.000 0.807 105 L CB 2.181 44.242 42.059 0.003 0.000 1.293 105 L HN 0.629 nan 8.230 nan 0.000 0.451 106 T N -2.147 112.443 114.554 0.059 0.000 2.908 106 T HA 0.646 4.994 4.350 -0.005 0.000 0.290 106 T C -0.724 174.012 174.700 0.060 0.000 1.034 106 T CA -0.812 61.313 62.100 0.041 0.000 1.010 106 T CB 2.192 71.084 68.868 0.040 0.000 1.068 106 T HN 0.742 nan 8.240 nan 0.000 0.481 107 E N 1.085 121.304 120.200 0.033 0.000 2.393 107 E HA 0.733 5.081 4.350 -0.005 0.000 0.265 107 E C -0.606 175.999 176.600 0.008 0.000 0.941 107 E CA -1.641 54.785 56.400 0.044 0.000 0.801 107 E CB 1.676 31.409 29.700 0.055 0.000 1.313 107 E HN 0.849 nan 8.360 nan 0.000 0.435 108 A N 0.998 123.823 122.820 0.009 0.000 2.287 108 A HA 0.382 4.699 4.320 -0.005 0.000 0.273 108 A C -1.755 175.767 177.584 -0.103 0.000 1.091 108 A CA -1.357 50.654 52.037 -0.043 0.000 0.817 108 A CB -0.147 18.864 19.000 0.019 0.000 1.069 108 A HN 0.631 nan 8.150 nan 0.000 0.492 109 P HA -0.169 nan 4.420 nan 0.000 0.218 109 P C 0.221 177.449 177.300 -0.119 0.000 1.165 109 P CA 1.616 64.553 63.100 -0.272 0.000 0.922 109 P CB 0.031 31.355 31.700 -0.627 0.000 0.794 110 L N -2.399 118.798 121.223 -0.042 0.000 3.100 110 L HA 0.274 4.611 4.340 -0.005 0.000 0.259 110 L C 0.255 177.150 176.870 0.042 0.000 1.316 110 L CA -0.697 54.147 54.840 0.007 0.000 0.992 110 L CB -0.405 41.671 42.059 0.027 0.000 1.390 110 L HN -0.142 nan 8.230 nan 0.000 0.550 111 N N 2.290 121.015 118.700 0.042 0.000 2.440 111 N HA 0.086 4.823 4.740 -0.005 0.000 0.265 111 N C -2.309 173.257 175.510 0.093 0.000 1.239 111 N CA -1.022 52.073 53.050 0.076 0.000 0.909 111 N CB 0.594 39.130 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 0.417 177.758 177.300 0.068 0.000 1.183 112 P CA 0.100 63.251 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 2.947 123.363 120.400 0.026 0.000 2.144 113 K HA -0.277 4.040 4.320 -0.005 0.000 0.209 113 K C 1.804 178.247 176.600 -0.261 0.000 1.047 113 K CA 2.068 58.261 56.287 -0.157 0.000 0.927 113 K CB -0.568 31.743 32.500 -0.316 0.000 0.716 113 K HN 0.496 nan 8.250 nan 0.000 0.454 114 A N 1.561 124.309 122.820 -0.120 0.000 1.969 114 A HA -0.162 4.155 4.320 -0.005 0.000 0.218 114 A C 1.721 179.282 177.584 -0.039 0.000 1.169 114 A CA 1.594 53.578 52.037 -0.087 0.000 0.635 114 A CB -0.359 18.618 19.000 -0.039 0.000 0.810 114 A HN 0.256 nan 8.150 nan 0.000 0.445 115 N N -0.455 118.292 118.700 0.078 0.000 2.171 115 N HA -0.091 4.646 4.740 -0.005 0.000 0.184 115 N C 1.804 177.432 175.510 0.197 0.000 1.021 115 N CA 1.330 54.519 53.050 0.233 0.000 0.854 115 N CB -0.399 38.330 38.487 0.404 0.000 0.994 115 N HN 0.556 nan 8.380 nan 0.000 0.426 116 R N 1.216 121.806 120.500 0.150 0.000 2.081 116 R HA -0.054 4.283 4.340 -0.005 0.000 0.235 116 R C 1.453 177.818 176.300 0.108 0.000 1.131 116 R CA 1.304 57.497 56.100 0.154 0.000 0.960 116 R CB 0.012 30.431 30.300 0.199 0.000 0.856 116 R HN 0.363 nan 8.270 nan 0.000 0.436 117 E N -0.040 120.188 120.200 0.046 0.000 2.110 117 E HA -0.218 4.129 4.350 -0.005 0.000 0.193 117 E C 1.876 178.467 176.600 -0.015 0.000 0.988 117 E CA 1.054 57.474 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 0.076 nan 8.360 nan 0.000 0.458 118 K N 1.602 121.928 120.400 -0.124 0.000 2.031 118 K HA -0.096 4.221 4.320 -0.005 0.000 0.205 118 K C 2.172 178.675 176.600 -0.161 0.000 1.049 118 K CA 1.372 57.472 56.287 -0.312 0.000 0.939 118 K CB -0.197 31.779 32.500 -0.874 0.000 0.717 118 K HN 0.165 nan 8.250 nan 0.000 0.438 119 M N -1.284 118.356 119.600 0.068 0.000 2.460 119 M HA -0.038 4.439 4.480 -0.005 0.000 0.263 119 M C 1.019 177.335 176.300 0.026 0.000 1.071 119 M CA 1.664 57.124 55.300 0.268 0.000 1.096 119 M CB -0.475 32.407 32.600 0.470 0.000 1.408 119 M HN -0.111 nan 8.290 nan 0.000 0.463 120 T N 0.668 115.213 114.554 -0.015 0.000 2.894 120 T HA -0.097 4.250 4.350 -0.005 0.000 0.258 120 T C 1.933 176.548 174.700 -0.141 0.000 1.043 120 T CA 1.299 63.331 62.100 -0.113 0.000 1.141 120 T CB -0.216 68.649 68.868 -0.005 0.000 0.873 120 T HN 0.452 nan 8.240 nan 0.000 0.449 121 Q N 0.975 120.758 119.800 -0.029 0.000 2.077 121 Q HA -0.119 4.218 4.340 -0.005 0.000 0.206 121 Q C 2.200 178.225 176.000 0.041 0.000 0.989 121 Q CA 1.645 57.476 55.803 0.048 0.000 0.853 121 Q CB -0.436 28.339 28.738 0.062 0.000 0.907 121 Q HN 0.546 nan 8.270 nan 0.000 0.418 122 I N 0.046 120.651 120.570 0.058 0.000 2.500 122 I HA -0.236 3.931 4.170 -0.005 0.000 0.252 122 I C 2.443 178.645 176.117 0.141 0.000 1.142 122 I CA 0.401 61.779 61.300 0.130 0.000 1.451 122 I CB -0.198 37.995 38.000 0.321 0.000 1.093 122 I HN 0.183 nan 8.210 nan 0.000 0.430 123 M N -0.052 119.552 119.600 0.006 0.000 2.064 123 M HA -0.154 4.323 4.480 -0.005 0.000 0.260 123 M C 2.366 178.604 176.300 -0.103 0.000 1.073 123 M CA 2.094 57.348 55.300 -0.076 0.000 1.124 123 M CB -1.015 31.325 32.600 -0.434 0.000 1.326 123 M HN 0.116 nan 8.290 nan 0.000 0.410 124 F N 0.595 120.480 119.950 -0.108 0.000 2.163 124 F HA -0.092 4.432 4.527 -0.005 0.000 0.297 124 F C 2.415 178.207 175.800 -0.013 0.000 1.094 124 F CA 1.130 59.052 58.000 -0.129 0.000 1.290 124 F CB -0.706 38.037 39.000 -0.428 0.000 1.017 124 F HN 0.295 nan 8.300 nan 0.000 0.483 125 E N -1.036 119.276 120.200 0.186 0.000 2.250 125 E HA -0.067 4.280 4.350 -0.005 0.000 0.192 125 E C 1.938 178.581 176.600 0.072 0.000 0.986 125 E CA 1.452 57.950 56.400 0.163 0.000 0.849 125 E CB -0.067 29.739 29.700 0.176 0.000 0.797 125 E HN 0.428 nan 8.360 nan 0.000 0.482 126 T N -2.462 112.087 114.554 -0.010 0.000 2.990 126 T HA 0.089 4.436 4.350 -0.005 0.000 0.249 126 T C 1.284 175.850 174.700 -0.223 0.000 1.039 126 T CA -0.109 61.903 62.100 -0.146 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 1.849 121.858 119.950 0.099 0.000 2.717 127 F HA 0.399 4.923 4.527 -0.005 0.000 0.295 127 F C 1.084 176.868 175.800 -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 38.547 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 0.166 0.000 2.738 128 N HA -0.180 4.558 4.740 -0.005 0.000 0.249 128 N C -0.636 174.923 175.510 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 -2.038 117.894 119.914 0.031 0.000 2.881 129 V HA 0.422 4.539 4.120 -0.005 0.000 0.303 129 V C -0.486 175.646 176.094 0.065 0.000 1.070 129 V CA -0.608 61.648 62.300 -0.073 0.000 1.074 129 V CB 0.859 32.539 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 0.393 177.788 177.300 0.159 0.000 1.153 130 P CA 2.126 65.247 63.100 0.036 0.000 0.853 130 P CB 0.284 31.934 31.700 -0.082 0.000 0.788 131 A N -1.401 121.469 122.820 0.083 0.000 2.612 131 A HA 0.738 5.055 4.320 -0.005 0.000 0.293 131 A C -0.733 176.888 177.584 0.063 0.000 1.075 131 A CA -0.591 51.565 52.037 0.199 0.000 0.680 131 A CB 1.150 20.151 19.000 0.002 0.000 1.279 131 A HN 0.105 nan 8.150 nan 0.000 0.411 132 M N -0.451 119.323 119.600 0.291 0.000 3.079 132 M HA 0.931 5.409 4.480 -0.005 0.000 0.277 132 M C -1.067 175.591 176.300 0.597 0.000 1.317 132 M CA -0.708 54.780 55.300 0.314 0.000 0.793 132 M CB 1.388 33.870 32.600 -0.196 0.000 1.690 132 M HN 1.187 nan 8.290 nan 0.000 0.451 133 Y N -0.831 119.625 120.300 0.260 0.000 2.457 133 Y HA 0.648 5.195 4.550 -0.005 0.000 0.322 133 Y C -2.365 173.580 175.900 0.074 0.000 1.218 133 Y CA -1.096 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 5.703 125.374 119.914 -0.405 0.000 2.350 134 V HA 0.819 4.936 4.120 -0.005 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 0.929 32.669 31.823 -0.138 0.000 1.000 134 V HN 0.902 nan 8.190 nan 0.000 0.433 135 A N 5.770 128.524 122.820 -0.110 0.000 2.293 135 A HA 0.832 5.149 4.320 -0.005 0.000 0.302 135 A C -0.329 177.228 177.584 -0.045 0.000 1.119 135 A CA -0.549 51.462 52.037 -0.045 0.000 0.823 135 A CB 0.539 19.576 19.000 0.061 0.000 1.097 135 A HN 0.757 nan 8.150 nan 0.000 0.491 136 I N 1.218 121.761 120.570 -0.046 0.000 2.472 136 I HA 0.061 4.228 4.170 -0.005 0.000 0.290 136 I C 1.432 177.525 176.117 -0.040 0.000 1.016 136 I CA 0.010 61.280 61.300 -0.051 0.000 1.348 136 I CB 1.323 39.281 38.000 -0.071 0.000 1.417 136 I HN 0.902 nan 8.210 nan 0.000 0.521 137 Q N 4.199 123.974 119.800 -0.042 0.000 1.993 137 Q HA -0.219 4.118 4.340 -0.005 0.000 0.202 137 Q C 2.231 178.219 176.000 -0.020 0.000 0.984 137 Q CA 2.000 57.791 55.803 -0.020 0.000 0.837 137 Q CB -0.272 28.459 28.738 -0.013 0.000 0.902 137 Q HN 0.897 nan 8.270 nan 0.000 0.423 138 A N 0.440 123.231 122.820 -0.048 0.000 1.997 138 A HA -0.196 4.121 4.320 -0.005 0.000 0.221 138 A C 2.330 179.905 177.584 -0.015 0.000 1.172 138 A CA 1.657 53.673 52.037 -0.034 0.000 0.645 138 A CB -0.832 18.130 19.000 -0.064 0.000 0.813 138 A HN 0.244 nan 8.150 nan 0.000 0.454 139 V N -0.217 119.682 119.914 -0.025 0.000 2.427 139 V HA -0.224 3.893 4.120 -0.005 0.000 0.248 139 V C 2.473 178.590 176.094 0.037 0.000 1.051 139 V CA 1.869 64.164 62.300 -0.007 0.000 1.048 139 V CB -0.652 31.152 31.823 -0.031 0.000 0.666 139 V HN 0.591 nan 8.190 nan 0.000 0.456 140 L N -0.684 120.559 121.223 0.034 0.000 2.156 140 L HA -0.081 4.257 4.340 -0.005 0.000 0.208 140 L C 2.595 179.518 176.870 0.088 0.000 1.095 140 L CA 1.101 55.986 54.840 0.075 0.000 0.770 140 L CB -0.562 41.512 42.059 0.026 0.000 0.914 140 L HN 0.252 nan 8.230 nan 0.000 0.439 141 S N 0.201 115.933 115.700 0.054 0.000 2.368 141 S HA -0.162 4.305 4.470 -0.005 0.000 0.225 141 S C 1.890 176.513 174.600 0.039 0.000 1.030 141 S CA 1.185 59.412 58.200 0.044 0.000 0.999 141 S CB -0.239 62.980 63.200 0.031 0.000 0.844 141 S HN 0.217 nan 8.310 nan 0.000 0.459 142 L N 0.543 121.795 121.223 0.049 0.000 2.012 142 L HA -0.107 4.230 4.340 -0.005 0.000 0.210 142 L C 2.072 178.976 176.870 0.056 0.000 1.073 142 L CA 1.788 56.655 54.840 0.045 0.000 0.748 142 L CB -0.750 41.337 42.059 0.046 0.000 0.891 142 L HN 0.402 nan 8.230 nan 0.000 0.431 143 Y N 0.027 120.307 120.300 -0.034 0.000 2.242 143 Y HA -0.147 4.399 4.550 -0.007 0.000 0.291 143 Y C 2.287 178.164 175.900 -0.037 0.000 1.137 143 Y CA 1.284 59.359 58.100 -0.040 0.000 1.181 143 Y CB -0.585 37.843 38.460 -0.052 0.000 0.989 143 Y HN 0.217 nan 8.280 nan 0.000 0.527 144 A N -0.744 121.961 122.820 -0.191 0.000 2.125 144 A HA -0.108 4.209 4.320 -0.005 0.000 0.219 144 A C 2.120 179.606 177.584 -0.163 0.000 1.156 144 A CA 1.464 53.374 52.037 -0.212 0.000 0.671 144 A CB -1.026 17.939 19.000 -0.057 0.000 0.794 144 A HN 0.483 nan 8.150 nan 0.000 0.459 145 S N -1.825 113.807 115.700 -0.114 0.000 2.622 145 S HA 0.423 4.891 4.470 -0.005 0.000 0.236 145 S C 1.332 175.875 174.600 -0.096 0.000 0.956 145 S CA 0.889 59.041 58.200 -0.079 0.000 0.971 145 S CB -0.540 62.638 63.200 -0.036 0.000 0.782 145 S HN 1.789 nan 8.310 nan 0.000 0.468 146 G N 2.389 111.085 108.800 -0.174 0.000 2.498 146 G HA2 -0.352 3.605 3.960 -0.005 0.000 0.229 146 G HA3 -0.352 3.605 3.960 -0.005 0.000 0.229 146 G C 0.348 175.194 174.900 -0.091 0.000 1.156 146 G CA 0.174 45.177 45.100 -0.161 0.000 0.680 146 G HN 0.930 nan 8.290 nan 0.000 0.512 147 R N 0.437 120.915 120.500 -0.036 0.000 2.574 147 R HA 0.667 5.004 4.340 -0.005 0.000 0.266 147 R C 1.117 177.451 176.300 0.056 0.000 1.157 147 R CA 0.600 56.703 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 -3.826 110.738 114.554 0.017 0.000 2.975 148 T HA 0.166 4.513 4.350 -0.005 0.000 0.261 148 T C 0.022 174.682 174.700 -0.066 0.000 0.984 148 T CA -0.192 61.908 62.100 0.000 0.000 0.911 148 T CB 0.395 69.250 68.868 -0.022 0.000 1.127 148 T HN 0.576 nan 8.240 nan 0.000 0.514 149 T N 1.118 115.621 114.554 -0.085 0.000 2.886 149 T HA 0.750 5.097 4.350 -0.005 0.000 0.292 149 T C -0.140 174.541 174.700 -0.032 0.000 1.012 149 T CA -0.333 61.707 62.100 -0.100 0.000 0.982 149 T CB 1.833 70.579 68.868 -0.202 0.000 1.018 149 T HN 0.657 nan 8.240 nan 0.000 0.451 150 G N 1.198 109.992 108.800 -0.009 0.000 2.315 150 G HA2 0.487 4.444 3.960 -0.005 0.000 0.294 150 G HA3 0.487 4.444 3.960 -0.005 0.000 0.294 150 G C -2.199 172.695 174.900 -0.010 0.000 1.300 150 G CA -0.765 44.335 45.100 -0.001 0.000 0.843 150 G HN 0.865 nan 8.290 nan 0.000 0.527 151 I N 0.433 120.993 120.570 -0.017 0.000 2.466 151 I HA 0.654 4.821 4.170 -0.005 0.000 0.289 151 I C -0.831 175.279 176.117 -0.013 0.000 1.026 151 I CA -1.064 60.218 61.300 -0.031 0.000 1.078 151 I CB 1.792 39.755 38.000 -0.061 0.000 1.249 151 I HN 0.343 nan 8.210 nan 0.000 0.429 152 V N 7.881 127.787 119.914 -0.013 0.000 2.407 152 V HA 0.272 4.389 4.120 -0.005 0.000 0.278 152 V C -0.112 175.988 176.094 0.011 0.000 1.037 152 V CA -0.582 61.719 62.300 0.001 0.000 0.900 152 V CB 1.489 33.310 31.823 -0.003 0.000 0.983 152 V HN 0.570 nan 8.190 nan 0.000 0.459 153 L N 4.910 126.147 121.223 0.023 0.000 2.255 153 L HA 0.585 4.922 4.340 -0.005 0.000 0.289 153 L C -0.508 176.382 176.870 0.033 0.000 1.046 153 L CA 0.266 55.125 54.840 0.032 0.000 0.816 153 L CB 0.916 42.999 42.059 0.039 0.000 1.197 153 L HN 0.627 nan 8.230 nan 0.000 0.427 154 D N 2.896 123.327 120.400 0.050 0.000 2.308 154 D HA 0.503 5.140 4.640 -0.005 0.000 0.242 154 D C -1.419 174.915 176.300 0.058 0.000 1.059 154 D CA 0.021 54.053 54.000 0.053 0.000 0.830 154 D CB 1.861 42.698 40.800 0.062 0.000 1.161 154 D HN 0.424 nan 8.370 nan 0.000 0.494 155 S N 1.945 117.662 115.700 0.029 0.000 2.750 155 S HA 0.682 5.149 4.470 -0.005 0.000 0.276 155 S C 0.003 174.603 174.600 -0.001 0.000 1.165 155 S CA -0.384 57.822 58.200 0.011 0.000 1.047 155 S CB 0.735 63.932 63.200 -0.006 0.000 1.056 155 S HN 0.550 nan 8.310 nan 0.000 0.481 156 G N 2.687 111.493 108.800 0.011 0.000 3.387 156 G HA2 0.264 4.221 3.960 -0.005 0.000 0.194 156 G HA3 0.264 4.221 3.960 -0.005 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 -1.402 119.002 120.400 0.006 0.000 2.338 157 D HA 0.161 4.798 4.640 -0.005 0.000 0.224 157 D C 2.202 178.497 176.300 -0.008 0.000 0.967 157 D CA 1.334 55.333 54.000 -0.002 0.000 0.896 157 D CB 0.164 40.964 40.800 0.001 0.000 1.028 157 D HN 0.363 nan 8.370 nan 0.000 0.493 158 G N -0.503 108.299 108.800 0.004 0.000 2.743 158 G HA2 0.271 4.228 3.960 -0.005 0.000 0.206 158 G HA3 0.271 4.228 3.960 -0.005 0.000 0.206 158 G C 0.084 175.104 174.900 0.200 0.000 1.115 158 G CA 0.386 45.508 45.100 0.037 0.000 0.782 158 G HN 0.211 nan 8.290 nan 0.000 0.524 159 V N -1.443 118.534 119.914 0.105 0.000 2.914 159 V HA 0.787 4.905 4.120 -0.005 0.000 0.314 159 V C -0.601 175.463 176.094 -0.051 0.000 1.084 159 V CA -0.819 61.480 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 1.502 115.957 114.554 -0.165 0.000 2.885 160 T HA 0.756 5.103 4.350 -0.005 0.000 0.285 160 T C -1.039 173.516 174.700 -0.243 0.000 1.019 160 T CA -0.242 61.784 62.100 -0.124 0.000 1.010 160 T CB 1.181 69.985 68.868 -0.107 0.000 1.022 160 T HN 0.948 nan 8.240 nan 0.000 0.466 161 H N 0.672 119.721 119.070 -0.035 0.000 3.008 161 H HA 0.512 5.060 4.556 -0.015 0.000 0.354 161 H C -0.983 174.322 175.328 -0.038 0.000 1.252 161 H CA -0.889 55.135 56.048 -0.039 0.000 1.117 161 H CB 1.494 31.236 29.762 -0.033 0.000 1.857 161 H HN 0.480 nan 8.280 nan 0.000 0.547 162 N N 0.595 119.367 118.700 0.120 0.000 2.448 162 N HA 0.443 5.180 4.740 -0.005 0.000 0.279 162 N C -1.686 173.823 175.510 -0.001 0.000 1.025 162 N CA -0.500 52.570 53.050 0.034 0.000 0.898 162 N CB 2.341 40.828 38.487 0.001 0.000 1.303 162 N HN 0.124 nan 8.380 nan 0.000 0.495 163 V N 3.151 123.046 119.914 -0.033 0.000 2.357 163 V HA 0.459 4.576 4.120 -0.005 0.000 0.281 163 V C -2.363 173.681 176.094 -0.085 0.000 1.015 163 V CA -1.778 60.472 62.300 -0.083 0.000 0.827 163 V CB 1.467 33.223 31.823 -0.112 0.000 1.018 163 V HN 0.527 nan 8.190 nan 0.000 0.432 164 P HA 0.426 nan 4.420 nan 0.000 0.276 164 P C -0.662 176.587 177.300 -0.085 0.000 1.243 164 P CA 0.074 63.122 63.100 -0.086 0.000 0.768 164 P CB 0.680 32.319 31.700 -0.103 0.000 0.856 165 I N 3.893 124.442 120.570 -0.036 0.000 2.465 165 I HA 0.369 4.536 4.170 -0.005 0.000 0.291 165 I C -0.812 175.343 176.117 0.063 0.000 1.014 165 I CA -0.870 60.418 61.300 -0.020 0.000 1.093 165 I CB 1.625 39.605 38.000 -0.034 0.000 1.267 165 I HN 0.294 nan 8.210 nan 0.000 0.431 166 Y N 5.552 125.861 120.300 0.015 0.000 2.326 166 Y HA 0.289 4.833 4.550 -0.009 0.000 0.331 166 Y C 0.360 176.313 175.900 0.089 0.000 0.962 166 Y CA -0.599 57.535 58.100 0.058 0.000 1.167 166 Y CB 0.900 39.410 38.460 0.083 0.000 1.148 166 Y HN 0.604 nan 8.280 nan 0.000 0.463 167 E N 4.262 124.205 120.200 -0.429 0.000 2.450 167 E HA -0.286 4.061 4.350 -0.005 0.000 0.244 167 E C 1.126 177.714 176.600 -0.021 0.000 1.226 167 E CA 1.577 57.844 56.400 -0.222 0.000 0.720 167 E CB -1.388 28.177 29.700 -0.225 0.000 1.254 167 E HN 1.230 nan 8.360 nan 0.000 0.399 168 G N -0.630 108.172 108.800 0.004 0.000 2.232 168 G HA2 -0.371 3.587 3.960 -0.005 0.000 0.226 168 G HA3 -0.371 3.587 3.960 -0.005 0.000 0.226 168 G C -0.125 174.832 174.900 0.095 0.000 0.996 168 G CA 0.096 45.215 45.100 0.032 0.000 0.626 168 G HN 0.360 nan 8.290 nan 0.000 0.509 169 Y N 2.778 123.094 120.300 0.026 0.000 2.425 169 Y HA 0.677 5.229 4.550 0.003 0.000 0.347 169 Y C 0.559 176.480 175.900 0.035 0.000 0.976 169 Y CA -0.734 57.387 58.100 0.035 0.000 1.190 169 Y CB 0.451 38.949 38.460 0.062 0.000 1.136 169 Y HN 0.680 nan 8.280 nan 0.000 0.517 170 A N 7.032 129.614 122.820 -0.396 0.000 2.511 170 A HA 0.282 4.599 4.320 -0.005 0.000 0.242 170 A C -0.534 176.599 177.584 -0.752 0.000 1.069 170 A CA -0.347 51.438 52.037 -0.419 0.000 0.763 170 A CB -0.191 18.641 19.000 -0.279 0.000 1.001 170 A HN 0.906 nan 8.150 nan 0.000 0.498 171 L N 5.903 126.818 121.223 -0.513 0.000 2.328 171 L HA 0.221 4.558 4.340 -0.005 0.000 0.280 171 L C -1.020 175.505 176.870 -0.575 0.000 1.111 171 L CA -1.540 52.974 54.840 -0.542 0.000 0.909 171 L CB 0.923 42.778 42.059 -0.340 0.000 1.277 171 L HN 0.656 nan 8.230 nan 0.000 0.433 172 P HA -0.279 nan 4.420 nan 0.000 0.219 172 P C 0.988 178.148 177.300 -0.233 0.000 1.158 172 P CA 1.807 64.775 63.100 -0.220 0.000 0.895 172 P CB -0.220 31.475 31.700 -0.009 0.000 0.792 173 H N -1.723 117.334 119.070 -0.022 0.000 2.553 173 H HA 0.465 5.021 4.556 -0.000 0.000 0.269 173 H C 1.197 176.510 175.328 -0.024 0.000 1.011 173 H CA 0.827 56.868 56.048 -0.012 0.000 1.150 173 H CB -0.411 29.351 29.762 0.000 0.000 1.339 173 H HN 0.185 nan 8.280 nan 0.000 0.604 174 A N 0.978 123.548 122.820 -0.417 0.000 2.456 174 A HA 0.274 4.592 4.320 -0.005 0.000 0.237 174 A C 0.871 178.370 177.584 -0.142 0.000 1.217 174 A CA -0.484 51.428 52.037 -0.208 0.000 0.962 174 A CB 0.297 19.156 19.000 -0.235 0.000 1.079 174 A HN 0.179 nan 8.150 nan 0.000 0.536 175 I N 2.336 122.817 120.570 -0.148 0.000 2.683 175 I HA 0.065 4.232 4.170 -0.005 0.000 0.286 175 I C -0.095 176.015 176.117 -0.012 0.000 1.175 175 I CA 0.772 62.029 61.300 -0.072 0.000 1.429 175 I CB 0.555 38.511 38.000 -0.073 0.000 1.371 175 I HN 0.258 nan 8.210 nan 0.000 0.569 176 M N 7.007 126.622 119.600 0.024 0.000 2.464 176 M HA 0.474 4.951 4.480 -0.005 0.000 0.308 176 M C -0.589 175.720 176.300 0.015 0.000 1.127 176 M CA -0.584 54.720 55.300 0.007 0.000 0.913 176 M CB 2.246 34.833 32.600 -0.023 0.000 1.689 176 M HN 0.536 nan 8.290 nan 0.000 0.445 177 R N 2.376 122.831 120.500 -0.076 0.000 2.534 177 R HA 0.730 5.067 4.340 -0.005 0.000 0.301 177 R C -2.104 174.053 176.300 -0.239 0.000 0.961 177 R CA -0.689 55.242 56.100 -0.282 0.000 0.871 177 R CB 1.667 31.806 30.300 -0.269 0.000 1.170 177 R HN 0.642 nan 8.270 nan 0.000 0.446 178 L N 4.256 125.313 121.223 -0.276 0.000 2.372 178 L HA 0.386 4.723 4.340 -0.005 0.000 0.273 178 L C -1.194 175.530 176.870 -0.243 0.000 0.989 178 L CA -0.316 54.399 54.840 -0.208 0.000 0.841 178 L CB 1.745 43.710 42.059 -0.156 0.000 1.225 178 L HN 0.639 nan 8.230 nan 0.000 0.414 179 D N 5.843 126.078 120.400 -0.275 0.000 2.767 179 D HA 0.293 4.930 4.640 -0.005 0.000 0.231 179 D C -0.687 175.510 176.300 -0.171 0.000 1.105 179 D CA 0.482 54.278 54.000 -0.340 0.000 1.024 179 D CB -0.400 40.060 40.800 -0.566 0.000 1.123 179 D HN 0.380 nan 8.370 nan 0.000 0.470 180 L N -1.676 119.476 121.223 -0.117 0.000 2.528 180 L HA 0.865 5.202 4.340 -0.005 0.000 0.267 180 L C -0.944 175.893 176.870 -0.056 0.000 0.961 180 L CA -0.952 53.844 54.840 -0.073 0.000 0.866 180 L CB 1.570 43.570 42.059 -0.098 0.000 1.248 180 L HN -0.058 nan 8.230 nan 0.000 0.404 181 A N 2.576 125.385 122.820 -0.018 0.000 3.005 181 A HA 0.829 5.146 4.320 -0.005 0.000 0.282 181 A C 0.979 178.577 177.584 0.024 0.000 1.218 181 A CA -0.127 51.909 52.037 -0.001 0.000 0.703 181 A CB 0.037 19.041 19.000 0.006 0.000 1.387 181 A HN 1.094 nan 8.150 nan 0.000 0.592 182 G N -0.514 108.307 108.800 0.034 0.000 2.462 182 G HA2 -0.174 3.783 3.960 -0.005 0.000 0.220 182 G HA3 -0.174 3.783 3.960 -0.005 0.000 0.220 182 G C 1.438 176.362 174.900 0.039 0.000 1.121 182 G CA 1.365 46.499 45.100 0.057 0.000 0.758 182 G HN 0.713 nan 8.290 nan 0.000 0.559 183 R N 0.418 120.923 120.500 0.007 0.000 2.062 183 R HA -0.063 4.275 4.340 -0.005 0.000 0.231 183 R C 2.201 178.498 176.300 -0.004 0.000 1.136 183 R CA 1.840 57.929 56.100 -0.018 0.000 0.948 183 R CB -0.337 29.923 30.300 -0.067 0.000 0.845 183 R HN 0.285 nan 8.270 nan 0.000 0.430 184 D N 0.448 120.850 120.400 0.003 0.000 2.123 184 D HA -0.187 4.450 4.640 -0.005 0.000 0.196 184 D C 1.735 178.066 176.300 0.052 0.000 0.992 184 D CA 1.072 55.082 54.000 0.016 0.000 0.833 184 D CB -0.092 40.707 40.800 -0.001 0.000 0.954 184 D HN 0.128 nan 8.370 nan 0.000 0.455 185 L N 0.320 121.579 121.223 0.060 0.000 2.141 185 L HA -0.085 4.252 4.340 -0.005 0.000 0.209 185 L C 2.267 179.204 176.870 0.113 0.000 1.094 185 L CA 1.540 56.444 54.840 0.106 0.000 0.763 185 L CB -0.771 41.362 42.059 0.124 0.000 0.908 185 L HN 0.054 nan 8.230 nan 0.000 0.437 186 T N -1.409 113.182 114.554 0.062 0.000 2.942 186 T HA -0.098 4.250 4.350 -0.005 0.000 0.265 186 T C 1.295 175.986 174.700 -0.014 0.000 1.062 186 T CA 1.184 63.289 62.100 0.009 0.000 1.139 186 T CB -0.098 68.763 68.868 -0.011 0.000 0.883 186 T HN 0.253 nan 8.240 nan 0.000 0.468 187 D N -0.023 120.389 120.400 0.020 0.000 2.277 187 D HA 0.019 4.656 4.640 -0.005 0.000 0.208 187 D C 1.439 177.769 176.300 0.049 0.000 0.962 187 D CA 0.431 54.439 54.000 0.013 0.000 0.865 187 D CB -0.171 40.641 40.800 0.019 0.000 0.939 187 D HN 0.411 nan 8.370 nan 0.000 0.510 188 Y N 1.002 121.286 120.300 -0.028 0.000 2.286 188 Y HA -0.034 4.517 4.550 0.001 0.000 0.293 188 Y C 1.911 177.794 175.900 -0.029 0.000 1.124 188 Y CA 0.664 58.755 58.100 -0.015 0.000 1.178 188 Y CB -0.325 38.138 38.460 0.005 0.000 1.010 188 Y HN -0.061 nan 8.280 nan 0.000 0.536 189 L N 0.254 121.387 121.223 -0.150 0.000 2.042 189 L HA -0.185 4.152 4.340 -0.005 0.000 0.210 189 L C 2.323 179.035 176.870 -0.263 0.000 1.076 189 L CA 2.227 56.918 54.840 -0.249 0.000 0.749 189 L CB -1.076 40.897 42.059 -0.143 0.000 0.893 189 L HN 0.396 nan 8.230 nan 0.000 0.432 190 M N 0.329 119.797 119.600 -0.221 0.000 2.151 190 M HA -0.300 4.178 4.480 -0.005 0.000 0.256 190 M C 2.204 178.446 176.300 -0.096 0.000 1.072 190 M CA 2.777 57.945 55.300 -0.220 0.000 1.090 190 M CB -0.495 32.016 32.600 -0.148 0.000 1.294 190 M HN 0.501 nan 8.290 nan 0.000 0.415 191 K N 0.540 120.874 120.400 -0.110 0.000 2.001 191 K HA -0.094 4.223 4.320 -0.005 0.000 0.208 191 K C 1.670 178.186 176.600 -0.141 0.000 1.048 191 K CA 2.282 58.519 56.287 -0.083 0.000 0.932 191 K CB -1.612 30.843 32.500 -0.075 0.000 0.715 191 K HN 0.654 nan 8.250 nan 0.000 0.437 192 I N -1.327 119.054 120.570 -0.315 0.000 2.850 192 I HA -0.053 4.114 4.170 -0.005 0.000 0.266 192 I C 1.655 177.711 176.117 -0.102 0.000 1.257 192 I CA 0.815 61.954 61.300 -0.269 0.000 1.465 192 I CB -0.226 37.514 38.000 -0.432 0.000 1.091 192 I HN 0.094 nan 8.210 nan 0.000 0.467 193 L N 1.454 122.673 121.223 -0.008 0.000 2.357 193 L HA 0.025 4.362 4.340 -0.005 0.000 0.211 193 L C 2.640 179.765 176.870 0.426 0.000 1.075 193 L CA 2.030 57.002 54.840 0.220 0.000 0.830 193 L CB -0.520 41.623 42.059 0.141 0.000 0.996 193 L HN 0.454 nan 8.230 nan 0.000 0.467 194 T N -3.647 111.105 114.554 0.330 0.000 2.904 194 T HA -0.187 4.161 4.350 -0.005 0.000 0.267 194 T C 1.706 176.438 174.700 0.054 0.000 1.059 194 T CA 1.273 63.512 62.100 0.233 0.000 1.137 194 T CB -0.380 68.594 68.868 0.177 0.000 0.879 194 T HN 0.418 nan 8.240 nan 0.000 0.467 195 E N 0.627 120.836 120.200 0.015 0.000 2.204 195 E HA -0.107 4.240 4.350 -0.005 0.000 0.194 195 E C 2.315 178.865 176.600 -0.083 0.000 0.989 195 E CA 0.251 56.623 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 0.231 120.685 120.500 -0.076 0.000 2.339 196 R HA -0.041 4.296 4.340 -0.005 0.000 0.199 196 R C 0.212 176.280 176.300 -0.386 0.000 1.018 196 R CA 0.959 56.961 56.100 -0.164 0.000 1.036 196 R CB -0.242 30.030 30.300 -0.045 0.000 0.899 196 R HN 0.286 nan 8.270 nan 0.000 0.473 197 G N 0.444 109.040 108.800 -0.340 0.000 2.683 197 G HA2 -0.228 3.729 3.960 -0.005 0.000 0.234 197 G HA3 -0.228 3.729 3.960 -0.005 0.000 0.234 197 G C -0.962 173.612 174.900 -0.543 0.000 1.135 197 G CA -0.353 44.520 45.100 -0.378 0.000 0.975 197 G HN 0.230 nan 8.290 nan 0.000 0.511 198 Y N -0.809 119.423 120.300 -0.113 0.000 2.715 198 Y HA 0.837 5.384 4.550 -0.005 0.000 0.331 198 Y C 0.303 175.996 175.900 -0.346 0.000 1.197 198 Y CA -1.309 56.637 58.100 -0.257 0.000 1.079 198 Y CB 1.958 40.207 38.460 -0.352 0.000 1.298 198 Y HN 0.337 nan 8.280 nan 0.000 0.477 199 S N 0.785 116.245 115.700 -0.400 0.000 2.720 199 S HA 0.588 5.055 4.470 -0.005 0.000 0.278 199 S C -1.996 172.207 174.600 -0.662 0.000 1.172 199 S CA -0.512 57.447 58.200 -0.402 0.000 1.019 199 S CB -0.035 63.061 63.200 -0.174 0.000 1.049 199 S HN 0.387 nan 8.310 nan 0.000 0.483 200 F N 4.419 124.380 119.950 0.019 0.000 2.307 200 F HA 0.303 4.828 4.527 -0.003 0.000 0.369 200 F C 1.168 176.968 175.800 0.000 0.000 1.076 200 F CA -0.659 57.339 58.000 -0.005 0.000 1.149 200 F CB 0.655 39.643 39.000 -0.020 0.000 1.410 200 F HN 0.415 nan 8.300 nan 0.000 0.481 201 V N -1.525 118.427 119.914 0.063 0.000 2.484 201 V HA 0.091 4.208 4.120 -0.005 0.000 0.236 201 V C 1.143 177.266 176.094 0.047 0.000 1.062 201 V CA 0.685 63.007 62.300 0.037 0.000 1.081 201 V CB -0.909 30.910 31.823 -0.007 0.000 0.751 201 V HN 0.536 nan 8.190 nan 0.000 0.484 202 T N -2.261 112.318 114.554 0.041 0.000 2.788 202 T HA 0.158 4.505 4.350 -0.005 0.000 0.287 202 T C 1.112 175.842 174.700 0.050 0.000 1.007 202 T CA 0.637 62.759 62.100 0.037 0.000 1.005 202 T CB 1.020 69.904 68.868 0.026 0.000 1.012 202 T HN 0.298 nan 8.240 nan 0.000 0.530 203 T N -0.149 114.426 114.554 0.036 0.000 2.962 203 T HA 0.044 4.391 4.350 -0.005 0.000 0.270 203 T C 1.938 176.661 174.700 0.038 0.000 1.088 203 T CA 1.031 63.152 62.100 0.034 0.000 1.127 203 T CB -0.988 67.892 68.868 0.020 0.000 0.883 203 T HN 0.766 nan 8.240 nan 0.000 0.493 204 A N 0.456 123.300 122.820 0.040 0.000 2.206 204 A HA 0.089 4.407 4.320 -0.005 0.000 0.211 204 A C 2.116 179.743 177.584 0.073 0.000 1.158 204 A CA 0.642 52.707 52.037 0.046 0.000 0.761 204 A CB -0.091 18.932 19.000 0.039 0.000 0.801 204 A HN 0.468 nan 8.150 nan 0.000 0.473 205 E N -0.137 120.122 120.200 0.099 0.000 2.110 205 E HA -0.053 4.294 4.350 -0.005 0.000 0.193 205 E C 2.034 178.729 176.600 0.159 0.000 0.950 205 E CA 0.890 57.403 56.400 0.188 0.000 0.840 205 E CB -0.557 29.277 29.700 0.223 0.000 0.809 205 E HN 0.565 nan 8.360 nan 0.000 0.465 206 R N 2.217 122.780 120.500 0.106 0.000 2.136 206 R HA -0.232 4.105 4.340 -0.005 0.000 0.242 206 R C 2.071 178.346 176.300 -0.042 0.000 1.131 206 R CA 2.435 58.548 56.100 0.023 0.000 0.937 206 R CB -0.650 29.669 30.300 0.032 0.000 0.863 206 R HN 0.202 nan 8.270 nan 0.000 0.435 207 E N -0.469 119.725 120.200 -0.011 0.000 2.085 207 E HA -0.178 4.169 4.350 -0.005 0.000 0.194 207 E C 1.975 178.549 176.600 -0.043 0.000 0.994 207 E CA 1.570 57.959 56.400 -0.018 0.000 0.801 207 E CB -0.232 29.472 29.700 0.007 0.000 0.743 207 E HN 0.564 nan 8.360 nan 0.000 0.453 208 I N 0.093 120.639 120.570 -0.041 0.000 3.001 208 I HA -0.133 4.034 4.170 -0.005 0.000 0.268 208 I C 1.999 177.986 176.117 -0.216 0.000 1.267 208 I CA 0.191 61.449 61.300 -0.071 0.000 1.472 208 I CB 0.199 38.211 38.000 0.020 0.000 1.089 208 I HN 0.098 nan 8.210 nan 0.000 0.468 209 V N 1.071 120.814 119.914 -0.285 0.000 2.490 209 V HA -0.268 3.850 4.120 -0.005 0.000 0.250 209 V C 2.566 178.504 176.094 -0.259 0.000 1.061 209 V CA 2.020 64.072 62.300 -0.413 0.000 1.064 209 V CB -0.578 30.905 31.823 -0.566 0.000 0.670 209 V HN 0.484 nan 8.190 nan 0.000 0.461 210 R N -0.361 120.041 120.500 -0.164 0.000 2.092 210 R HA -0.169 4.168 4.340 -0.005 0.000 0.231 210 R C 2.146 178.402 176.300 -0.073 0.000 1.119 210 R CA 1.841 57.888 56.100 -0.088 0.000 0.970 210 R CB -0.465 29.805 30.300 -0.050 0.000 0.864 210 R HN 0.650 nan 8.270 nan 0.000 0.440 211 D N 0.141 120.485 120.400 -0.094 0.000 2.277 211 D HA -0.075 4.562 4.640 -0.005 0.000 0.208 211 D C 1.846 178.070 176.300 -0.127 0.000 0.962 211 D CA 0.522 54.490 54.000 -0.053 0.000 0.865 211 D CB 0.181 40.989 40.800 0.013 0.000 0.939 211 D HN 0.310 nan 8.370 nan 0.000 0.510 212 I N 0.737 121.121 120.570 -0.311 0.000 2.162 212 I HA -0.214 3.954 4.170 -0.005 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 -0.238 37.471 38.000 -0.485 0.000 1.063 212 I HN -0.071 nan 8.210 nan 0.000 0.408 213 K N 1.197 121.554 120.400 -0.072 0.000 2.034 213 K HA -0.286 4.031 4.320 -0.005 0.000 0.214 213 K C 1.940 178.629 176.600 0.149 0.000 1.051 213 K CA 2.182 58.504 56.287 0.059 0.000 0.931 213 K CB -0.121 32.418 32.500 0.066 0.000 0.715 213 K HN 0.352 nan 8.250 nan 0.000 0.446 214 E N 0.153 120.405 120.200 0.085 0.000 2.031 214 E HA -0.182 4.165 4.350 -0.005 0.000 0.193 214 E C 2.203 178.872 176.600 0.115 0.000 0.994 214 E CA 1.514 57.962 56.400 0.080 0.000 0.800 214 E CB 0.022 29.738 29.700 0.027 0.000 0.752 214 E HN 0.319 nan 8.360 nan 0.000 0.447 215 K N 0.357 120.824 120.400 0.111 0.000 2.025 215 K HA -0.048 4.269 4.320 -0.005 0.000 0.207 215 K C 2.141 178.858 176.600 0.194 0.000 1.049 215 K CA 0.968 57.345 56.287 0.150 0.000 0.933 215 K CB 0.029 32.638 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 4.441 4.340 -0.005 0.000 0.222 216 L C 0.843 177.831 176.870 0.197 0.000 1.096 216 L CA -0.423 54.501 54.840 0.139 0.000 0.857 216 L CB 0.274 42.367 42.059 0.057 0.000 1.026 216 L HN 0.103 nan 8.230 nan 0.000 0.469 217 C N 0.608 120.076 119.300 0.279 0.000 2.644 217 C HA 0.270 4.727 4.460 -0.005 0.000 0.417 217 C C -0.008 175.383 174.990 0.669 0.000 1.304 217 C CA -0.134 59.107 59.018 0.371 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 0.622 121.050 120.300 0.214 0.000 2.536 218 Y HA 0.585 5.132 4.550 -0.004 0.000 0.347 218 Y C -0.064 175.989 175.900 0.255 0.000 1.000 218 Y CA -1.125 57.113 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 2.716 122.767 119.914 0.227 0.000 2.349 219 V HA 0.669 4.786 4.120 -0.005 0.000 0.284 219 V C -0.089 175.829 176.094 -0.294 0.000 1.014 219 V CA -1.060 61.327 62.300 0.144 0.000 0.826 219 V CB 0.865 32.813 31.823 0.209 0.000 1.009 219 V HN 0.865 nan 8.190 nan 0.000 0.431 220 A N 6.048 128.383 122.820 -0.807 0.000 2.354 220 A HA 0.805 5.122 4.320 -0.005 0.000 0.269 220 A C -0.139 176.743 177.584 -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 18.959 19.000 -0.814 0.000 1.045 220 A HN 0.977 nan 8.150 nan 0.000 0.489 221 L N -0.099 120.760 121.223 -0.608 0.000 2.292 221 L HA 0.648 4.985 4.340 -0.005 0.000 0.284 221 L C -0.029 176.621 176.870 -0.367 0.000 1.065 221 L CA -0.577 53.992 54.840 -0.451 0.000 0.806 221 L CB 0.596 42.486 42.059 -0.283 0.000 1.175 221 L HN 0.725 nan 8.230 nan 0.000 0.431 222 D N 1.784 122.009 120.400 -0.292 0.000 3.133 222 D HA -0.258 4.379 4.640 -0.005 0.000 0.239 222 D C 0.139 176.351 176.300 -0.147 0.000 1.136 222 D CA 0.558 54.456 54.000 -0.170 0.000 0.898 222 D CB -0.644 40.077 40.800 -0.132 0.000 0.959 222 D HN 0.604 nan 8.370 nan 0.000 0.415 223 F N 0.698 120.543 119.950 -0.174 0.000 2.502 223 F HA 0.034 4.555 4.527 -0.010 0.000 0.298 223 F C 2.244 178.000 175.800 -0.073 0.000 1.111 223 F CA 1.364 59.259 58.000 -0.175 0.000 1.445 223 F CB -0.080 38.886 39.000 -0.058 0.000 1.081 223 F HN 0.504 nan 8.300 nan 0.000 0.558 224 E N 0.365 120.636 120.200 0.117 0.000 2.001 224 E HA -0.204 4.143 4.350 -0.005 0.000 0.195 224 E C 0.817 177.452 176.600 0.058 0.000 1.002 224 E CA 1.250 57.699 56.400 0.082 0.000 0.819 224 E CB -0.286 29.437 29.700 0.038 0.000 0.769 224 E HN 0.194 nan 8.360 nan 0.000 0.454 225 N N 0.819 119.526 118.700 0.011 0.000 2.597 225 N HA -0.011 4.726 4.740 -0.005 0.000 0.269 225 N C 0.077 175.573 175.510 -0.025 0.000 1.204 225 N CA 0.178 53.230 53.050 0.003 0.000 0.947 225 N CB 0.910 39.390 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 4.556 4.350 -0.005 0.000 0.208 226 E C 1.686 178.366 176.600 0.133 0.000 0.820 226 E CA 0.284 56.606 56.400 -0.128 0.000 1.143 226 E CB 0.255 29.647 29.700 -0.513 0.000 1.150 226 E HN 0.026 nan 8.360 nan 0.000 0.540 227 M N 0.515 120.269 119.600 0.256 0.000 2.099 227 M HA 0.053 4.530 4.480 -0.005 0.000 0.262 227 M C 2.251 178.660 176.300 0.181 0.000 1.067 227 M CA 1.674 57.175 55.300 0.336 0.000 1.124 227 M CB -1.251 31.506 32.600 0.261 0.000 1.353 227 M HN 0.235 nan 8.290 nan 0.000 0.410 228 A N 0.487 123.375 122.820 0.114 0.000 1.917 228 A HA -0.188 4.129 4.320 -0.005 0.000 0.219 228 A C 2.291 179.917 177.584 0.070 0.000 1.182 228 A CA 2.630 54.710 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 0.574 nan 8.150 nan 0.000 0.448 229 T N 0.418 115.016 114.554 0.073 0.000 2.746 229 T HA -0.029 4.318 4.350 -0.005 0.000 0.267 229 T C 2.153 176.910 174.700 0.096 0.000 1.039 229 T CA 1.597 63.739 62.100 0.069 0.000 1.142 229 T CB -0.607 68.294 68.868 0.055 0.000 0.866 229 T HN 0.649 nan 8.240 nan 0.000 0.444 230 A N 1.803 124.714 122.820 0.151 0.000 1.917 230 A HA 0.070 4.388 4.320 -0.005 0.000 0.219 230 A C 2.714 180.348 177.584 0.084 0.000 1.182 230 A CA 2.013 54.139 52.037 0.149 0.000 0.633 230 A CB -1.248 17.868 19.000 0.194 0.000 0.819 230 A HN 0.565 nan 8.150 nan 0.000 0.448 231 A N -0.637 122.227 122.820 0.073 0.000 1.877 231 A HA -0.057 4.260 4.320 -0.005 0.000 0.216 231 A C 2.386 179.991 177.584 0.035 0.000 1.186 231 A CA 1.978 54.043 52.037 0.046 0.000 0.620 231 A CB -0.907 18.118 19.000 0.043 0.000 0.822 231 A HN 0.474 nan 8.150 nan 0.000 0.443 232 S N -0.135 115.588 115.700 0.037 0.000 2.442 232 S HA -0.003 4.464 4.470 -0.005 0.000 0.236 232 S C 0.729 175.346 174.600 0.028 0.000 1.007 232 S CA 0.830 59.047 58.200 0.029 0.000 0.965 232 S CB -0.466 62.750 63.200 0.028 0.000 0.773 232 S HN 0.615 nan 8.310 nan 0.000 0.504 233 S N 1.935 117.657 115.700 0.037 0.000 3.310 233 S HA -0.120 4.347 4.470 -0.005 0.000 0.431 233 S C 0.415 175.033 174.600 0.031 0.000 0.807 233 S CA 0.249 58.470 58.200 0.036 0.000 1.358 233 S CB -0.910 62.306 63.200 0.027 0.000 1.027 233 S HN 0.806 nan 8.310 nan 0.000 0.666 234 S N 1.688 117.412 115.700 0.039 0.000 2.671 234 S HA 0.645 5.112 4.470 -0.005 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 1.117 64.341 63.200 0.039 0.000 1.077 234 S HN 1.165 nan 8.310 nan 0.000 0.553 235 S N 0.493 116.211 115.700 0.030 0.000 3.456 235 S HA 0.188 4.655 4.470 -0.005 0.000 0.229 235 S C 0.978 175.596 174.600 0.030 0.000 1.416 235 S CA -0.388 57.828 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 -2.116 119.130 121.223 0.040 0.000 2.354 236 L HA 0.392 4.730 4.340 -0.005 0.000 0.212 236 L C 0.743 177.629 176.870 0.027 0.000 1.091 236 L CA -0.060 54.808 54.840 0.047 0.000 0.828 236 L CB -0.442 41.672 42.059 0.092 0.000 0.973 236 L HN 0.113 nan 8.230 nan 0.000 0.461 237 E N 2.250 122.466 120.200 0.027 0.000 2.459 237 E HA 0.027 4.375 4.350 -0.005 0.000 0.264 237 E C -0.653 175.952 176.600 0.008 0.000 1.055 237 E CA 0.650 57.061 56.400 0.018 0.000 0.957 237 E CB 0.633 30.349 29.700 0.026 0.000 0.952 237 E HN 0.078 nan 8.360 nan 0.000 0.448 238 K N 0.713 121.120 120.400 0.012 0.000 2.656 238 K HA 0.199 4.516 4.320 -0.005 0.000 0.253 238 K C -1.320 175.311 176.600 0.051 0.000 1.002 238 K CA -0.152 56.146 56.287 0.019 0.000 0.880 238 K CB 1.601 34.094 32.500 -0.011 0.000 1.232 238 K HN 0.222 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 4.832 4.470 -0.005 0.000 0.281 239 S C -1.340 173.322 174.600 0.103 0.000 1.198 239 S CA -0.415 57.833 58.200 0.080 0.000 1.063 239 S CB 0.168 63.402 63.200 0.057 0.000 0.972 239 S HN 0.452 nan 8.310 nan 0.000 0.486 240 Y N 3.070 123.363 120.300 -0.012 0.000 2.360 240 Y HA 0.418 4.965 4.550 -0.004 0.000 0.337 240 Y C -0.015 175.876 175.900 -0.016 0.000 1.039 240 Y CA -0.904 57.189 58.100 -0.012 0.000 1.109 240 Y CB 0.915 39.365 38.460 -0.018 0.000 1.201 240 Y HN 0.628 nan 8.280 nan 0.000 0.458 241 E N 5.570 125.598 120.200 -0.287 0.000 2.167 241 E HA 0.289 4.636 4.350 -0.005 0.000 0.284 241 E C -0.930 175.578 176.600 -0.153 0.000 1.016 241 E CA -0.536 55.769 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 5.988 127.250 121.223 0.064 0.000 2.416 242 L HA 0.102 4.439 4.340 -0.005 0.000 0.212 242 L C -1.439 175.476 176.870 0.076 0.000 1.200 242 L CA -0.608 54.325 54.840 0.155 0.000 0.841 242 L CB -0.127 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 -0.121 nan 4.420 nan 0.000 0.217 243 P C -0.538 176.773 177.300 0.018 0.000 1.148 243 P CA 1.267 64.394 63.100 0.046 0.000 0.828 243 P CB -0.135 31.595 31.700 0.050 0.000 0.783 244 D N -2.225 118.186 120.400 0.018 0.000 2.541 244 D HA 0.103 4.740 4.640 -0.005 0.000 0.276 244 D C 1.641 177.940 176.300 -0.002 0.000 1.190 244 D CA -0.206 53.798 54.000 0.006 0.000 1.095 244 D CB -0.141 40.664 40.800 0.008 0.000 1.173 244 D HN -0.034 nan 8.370 nan 0.000 0.604 245 G N -0.885 107.913 108.800 -0.004 0.000 2.414 245 G HA2 -0.230 3.727 3.960 -0.005 0.000 0.215 245 G HA3 -0.230 3.727 3.960 -0.005 0.000 0.215 245 G C 1.038 175.938 174.900 -0.001 0.000 1.188 245 G CA 0.188 45.284 45.100 -0.007 0.000 0.783 245 G HN 0.500 nan 8.290 nan 0.000 0.537 246 Q N 1.300 121.103 119.800 0.005 0.000 2.621 246 Q HA -0.100 4.237 4.340 -0.005 0.000 0.323 246 Q C 0.569 176.578 176.000 0.014 0.000 1.097 246 Q CA 0.226 56.034 55.803 0.008 0.000 1.177 246 Q CB -1.058 27.681 28.738 0.002 0.000 1.314 246 Q HN 0.419 nan 8.270 nan 0.000 0.348 247 V N 1.308 121.233 119.914 0.018 0.000 2.409 247 V HA 0.188 4.305 4.120 -0.005 0.000 0.270 247 V C 0.617 176.732 176.094 0.036 0.000 1.019 247 V CA -0.294 62.023 62.300 0.027 0.000 1.066 247 V CB 0.093 31.929 31.823 0.021 0.000 1.021 247 V HN 0.419 nan 8.190 nan 0.000 0.476 248 I N 4.659 125.241 120.570 0.019 0.000 2.440 248 I HA 0.505 4.672 4.170 -0.005 0.000 0.294 248 I C 0.532 176.671 176.117 0.037 0.000 0.995 248 I CA 0.288 61.544 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 0.834 nan 8.210 nan 0.000 0.501 249 T N 7.161 121.796 114.554 0.135 0.000 2.823 249 T HA 0.663 5.011 4.350 -0.005 0.000 0.279 249 T C -0.794 174.002 174.700 0.160 0.000 0.998 249 T CA -0.419 61.764 62.100 0.137 0.000 0.994 249 T CB 0.550 69.495 68.868 0.129 0.000 0.960 249 T HN 0.330 nan 8.240 nan 0.000 0.448 250 I N 4.320 124.940 120.570 0.084 0.000 2.497 250 I HA 0.434 4.601 4.170 -0.005 0.000 0.284 250 I C 0.842 176.965 176.117 0.010 0.000 1.060 250 I CA -0.274 61.053 61.300 0.046 0.000 1.071 250 I CB 1.860 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 3.905 112.703 108.800 -0.003 0.000 2.724 251 G HA2 -0.020 3.937 3.960 -0.005 0.000 0.217 251 G HA3 -0.020 3.937 3.960 -0.005 0.000 0.217 251 G C 0.906 175.775 174.900 -0.051 0.000 1.251 251 G CA 0.349 45.443 45.100 -0.011 0.000 0.867 251 G HN 0.551 nan 8.290 nan 0.000 0.590 252 N N 1.317 119.950 118.700 -0.111 0.000 2.176 252 N HA -0.020 4.718 4.740 -0.005 0.000 0.187 252 N C 1.961 177.107 175.510 -0.606 0.000 1.043 252 N CA 1.089 53.962 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 2.208 122.185 120.200 -0.372 0.000 2.253 253 E HA -0.336 4.011 4.350 -0.005 0.000 0.202 253 E C 1.621 178.081 176.600 -0.234 0.000 1.014 253 E CA 1.027 57.244 56.400 -0.304 0.000 0.823 253 E CB -0.586 29.006 29.700 -0.182 0.000 0.736 253 E HN 0.411 nan 8.360 nan 0.000 0.478 254 R N 0.655 121.040 120.500 -0.192 0.000 2.196 254 R HA -0.227 4.111 4.340 -0.005 0.000 0.259 254 R C 2.122 178.479 176.300 0.095 0.000 1.154 254 R CA 2.537 58.602 56.100 -0.058 0.000 0.976 254 R CB -0.364 29.897 30.300 -0.066 0.000 0.888 254 R HN 0.468 nan 8.270 nan 0.000 0.453 255 F N -2.223 117.831 119.950 0.172 0.000 2.724 255 F HA 0.370 4.893 4.527 -0.006 0.000 0.306 255 F C 1.477 177.368 175.800 0.152 0.000 1.100 255 F CA -0.583 57.610 58.000 0.321 0.000 1.255 255 F CB -0.203 39.135 39.000 0.563 0.000 1.072 255 F HN -0.231 nan 8.300 nan 0.000 0.589 256 R N 0.043 120.500 120.500 -0.072 0.000 2.189 256 R HA -0.088 4.249 4.340 -0.005 0.000 0.223 256 R C 2.165 178.647 176.300 0.304 0.000 1.092 256 R CA 1.210 57.374 56.100 0.105 0.000 0.989 256 R CB -1.069 29.213 30.300 -0.031 0.000 0.876 256 R HN 0.537 nan 8.270 nan 0.000 0.457 257 C N 1.430 120.843 119.300 0.188 0.000 2.508 257 C HA 0.045 4.502 4.460 -0.005 0.000 0.280 257 C C -0.607 174.374 174.990 -0.015 0.000 1.262 257 C CA 0.491 59.642 59.018 0.223 0.000 1.706 257 C CB -0.829 26.958 27.740 0.077 0.000 2.078 257 C HN 0.213 nan 8.230 nan 0.000 0.480 258 P HA -0.054 nan 4.420 nan 0.000 0.225 258 P C 1.262 178.513 177.300 -0.082 0.000 1.156 258 P CA 1.144 64.091 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 -0.715 119.324 120.200 -0.269 0.000 2.331 259 E HA -0.142 4.205 4.350 -0.005 0.000 0.199 259 E C 1.090 177.262 176.600 -0.712 0.000 1.008 259 E CA 1.116 57.132 56.400 -0.640 0.000 0.843 259 E CB -0.251 28.715 29.700 -1.224 0.000 0.761 259 E HN 0.207 nan 8.360 nan 0.000 0.507 260 T N 0.836 115.024 114.554 -0.609 0.000 2.821 260 T HA -0.125 4.222 4.350 -0.005 0.000 0.267 260 T C 1.776 176.200 174.700 -0.461 0.000 1.046 260 T CA 0.750 62.465 62.100 -0.642 0.000 1.139 260 T CB -0.119 68.457 68.868 -0.487 0.000 0.871 260 T HN 0.200 nan 8.240 nan 0.000 0.454 261 L N -0.282 120.689 121.223 -0.420 0.000 2.187 261 L HA -0.070 4.268 4.340 -0.005 0.000 0.213 261 L C 1.959 178.464 176.870 -0.608 0.000 1.100 261 L CA 1.282 55.825 54.840 -0.495 0.000 0.765 261 L CB -0.490 41.218 42.059 -0.584 0.000 0.904 261 L HN 0.259 nan 8.230 nan 0.000 0.437 262 F N -1.057 118.840 119.950 -0.088 0.000 2.582 262 F HA 0.069 4.587 4.527 -0.016 0.000 0.290 262 F C 0.834 176.602 175.800 -0.053 0.000 1.115 262 F CA -0.043 57.972 58.000 0.025 0.000 1.445 262 F CB 0.069 39.073 39.000 0.008 0.000 1.126 262 F HN -0.031 nan 8.300 nan 0.000 0.574 263 Q N 0.079 119.786 119.800 -0.154 0.000 2.454 263 Q HA 0.277 4.614 4.340 -0.005 0.000 0.255 263 Q C -2.151 173.674 176.000 -0.292 0.000 1.034 263 Q CA -1.593 54.071 55.803 -0.232 0.000 0.736 263 Q CB 1.608 30.092 28.738 -0.423 0.000 1.210 263 Q HN -0.079 nan 8.270 nan 0.000 0.500 264 P HA -0.132 nan 4.420 nan 0.000 0.229 264 P C 0.760 178.024 177.300 -0.060 0.000 1.160 264 P CA 0.791 63.812 63.100 -0.131 0.000 0.777 264 P CB 0.416 32.058 31.700 -0.098 0.000 0.814 265 S N -1.524 114.180 115.700 0.006 0.000 2.440 265 S HA -0.166 4.301 4.470 -0.005 0.000 0.238 265 S C 1.567 176.262 174.600 0.157 0.000 1.010 265 S CA 0.927 59.174 58.200 0.078 0.000 0.972 265 S CB -1.573 61.689 63.200 0.102 0.000 0.774 265 S HN -0.021 nan 8.310 nan 0.000 0.501 266 F N 2.354 122.220 119.950 -0.140 0.000 2.333 266 F HA 0.190 4.720 4.527 0.004 0.000 0.300 266 F C 1.642 177.301 175.800 -0.236 0.000 1.083 266 F CA -0.239 57.641 58.000 -0.201 0.000 1.395 266 F CB -0.489 38.270 39.000 -0.401 0.000 1.056 266 F HN 0.387 nan 8.300 nan 0.000 0.529 267 I N -4.204 116.348 120.570 -0.029 0.000 3.658 267 I HA 0.545 4.712 4.170 -0.005 0.000 0.328 267 I C 1.161 177.271 176.117 -0.012 0.000 1.567 267 I CA 0.093 61.363 61.300 -0.050 0.000 1.078 267 I CB 0.219 38.138 38.000 -0.135 0.000 1.267 267 I HN 0.027 nan 8.210 nan 0.000 0.495 268 G N 1.833 110.637 108.800 0.006 0.000 2.203 268 G HA2 -0.270 3.688 3.960 -0.005 0.000 0.263 268 G HA3 -0.270 3.688 3.960 -0.005 0.000 0.263 268 G C 0.102 174.996 174.900 -0.010 0.000 1.012 268 G CA 0.405 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 -0.105 119.482 119.600 -0.022 0.000 2.209 269 M HA 0.302 4.779 4.480 -0.005 0.000 0.355 269 M C 0.874 177.159 176.300 -0.025 0.000 1.171 269 M CA -0.510 54.770 55.300 -0.034 0.000 1.069 269 M CB 1.178 33.743 32.600 -0.058 0.000 1.622 269 M HN -0.032 nan 8.290 nan 0.000 0.459 270 E N 0.908 121.094 120.200 -0.023 0.000 2.474 270 E HA 0.033 4.381 4.350 -0.005 0.000 0.194 270 E C 0.662 177.248 176.600 -0.024 0.000 1.041 270 E CA 0.121 56.511 56.400 -0.017 0.000 0.874 270 E CB 0.210 29.902 29.700 -0.012 0.000 0.914 270 E HN 0.745 nan 8.360 nan 0.000 0.498 271 S N 0.555 116.232 115.700 -0.038 0.000 2.580 271 S HA 0.365 4.832 4.470 -0.005 0.000 0.266 271 S C 0.615 175.187 174.600 -0.047 0.000 1.354 271 S CA -0.288 57.883 58.200 -0.048 0.000 1.008 271 S CB 1.336 64.495 63.200 -0.068 0.000 0.898 271 S HN 0.132 nan 8.310 nan 0.000 0.555 272 A N 1.389 124.178 122.820 -0.051 0.000 2.310 272 A HA 0.665 4.982 4.320 -0.005 0.000 0.260 272 A C 0.744 178.277 177.584 -0.085 0.000 1.112 272 A CA -0.167 51.834 52.037 -0.060 0.000 0.804 272 A CB -0.581 18.382 19.000 -0.062 0.000 1.081 272 A HN 1.344 nan 8.150 nan 0.000 0.499 273 G N -1.359 107.374 108.800 -0.111 0.000 2.471 273 G HA2 0.468 4.425 3.960 -0.005 0.000 0.332 273 G HA3 0.468 4.425 3.960 -0.005 0.000 0.332 273 G C 0.660 175.466 174.900 -0.156 0.000 1.176 273 G CA -0.489 44.552 45.100 -0.099 0.000 0.949 273 G HN 0.506 nan 8.290 nan 0.000 0.488 274 I N 0.744 121.260 120.570 -0.090 0.000 2.242 274 I HA -0.385 3.782 4.170 -0.005 0.000 0.242 274 I C 2.812 178.960 176.117 0.052 0.000 0.998 274 I CA 2.549 63.828 61.300 -0.035 0.000 1.283 274 I CB -0.275 37.646 38.000 -0.132 0.000 0.985 274 I HN 0.774 nan 8.210 nan 0.000 0.415 275 H N -0.562 118.629 119.070 0.202 0.000 2.395 275 H HA -0.016 4.562 4.556 0.037 0.000 0.299 275 H C 1.890 177.317 175.328 0.164 0.000 1.070 275 H CA 1.504 57.678 56.048 0.210 0.000 1.356 275 H CB -0.763 29.148 29.762 0.248 0.000 1.401 275 H HN 0.508 nan 8.280 nan 0.000 0.524 276 E N 0.400 120.186 120.200 -0.689 0.000 2.107 276 E HA -0.072 4.275 4.350 -0.005 0.000 0.191 276 E C 1.955 178.533 176.600 -0.037 0.000 0.982 276 E CA 1.300 57.529 56.400 -0.285 0.000 0.809 276 E CB 0.165 29.673 29.700 -0.320 0.000 0.756 276 E HN 0.448 nan 8.360 nan 0.000 0.459 277 T N 0.234 114.737 114.554 -0.085 0.000 2.857 277 T HA -0.095 4.252 4.350 -0.005 0.000 0.266 277 T C 1.922 176.632 174.700 0.016 0.000 1.048 277 T CA 1.378 63.463 62.100 -0.025 0.000 1.139 277 T CB -0.233 68.600 68.868 -0.058 0.000 0.874 277 T HN 0.150 nan 8.240 nan 0.000 0.455 278 T N 0.968 115.548 114.554 0.044 0.000 2.665 278 T HA -0.165 4.182 4.350 -0.005 0.000 0.268 278 T C 1.566 176.293 174.700 0.045 0.000 1.035 278 T CA 1.552 63.685 62.100 0.055 0.000 1.151 278 T CB -0.483 68.452 68.868 0.112 0.000 0.862 278 T HN 0.505 nan 8.240 nan 0.000 0.438 279 Y N 1.985 122.285 120.300 0.001 0.000 2.163 279 Y HA -0.108 4.412 4.550 -0.050 0.000 0.288 279 Y C 2.144 178.038 175.900 -0.010 0.000 1.136 279 Y CA 1.527 59.640 58.100 0.022 0.000 1.147 279 Y CB -0.548 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 -0.946 117.813 118.700 0.099 0.000 2.223 280 N HA -0.189 4.549 4.740 -0.005 0.000 0.185 280 N C 1.998 177.451 175.510 -0.096 0.000 1.016 280 N CA 1.012 54.063 53.050 0.002 0.000 0.863 280 N CB -0.260 38.265 38.487 0.062 0.000 0.983 280 N HN 0.202 nan 8.380 nan 0.000 0.429 281 S N 0.638 116.285 115.700 -0.088 0.000 2.359 281 S HA -0.042 4.425 4.470 -0.005 0.000 0.224 281 S C 1.825 176.332 174.600 -0.154 0.000 1.035 281 S CA 0.896 59.035 58.200 -0.101 0.000 1.018 281 S CB -0.138 63.009 63.200 -0.087 0.000 0.876 281 S HN 0.224 nan 8.310 nan 0.000 0.448 282 I N 0.310 120.737 120.570 -0.239 0.000 2.202 282 I HA -0.123 4.044 4.170 -0.005 0.000 0.242 282 I C 1.837 177.768 176.117 -0.310 0.000 1.091 282 I CA 1.050 62.149 61.300 -0.335 0.000 1.368 282 I CB -0.186 37.474 38.000 -0.565 0.000 1.058 282 I HN 0.283 nan 8.210 nan 0.000 0.410 283 M N 0.178 119.549 119.600 -0.382 0.000 2.691 283 M HA -0.028 4.449 4.480 -0.005 0.000 0.227 283 M C 1.492 177.722 176.300 -0.116 0.000 1.120 283 M CA 1.089 56.239 55.300 -0.250 0.000 1.034 283 M CB -0.377 32.044 32.600 -0.299 0.000 1.675 283 M HN -0.036 nan 8.290 nan 0.000 0.514 284 K N -1.665 118.679 120.400 -0.095 0.000 2.353 284 K HA 0.187 4.504 4.320 -0.005 0.000 0.195 284 K C -0.079 176.533 176.600 0.019 0.000 1.031 284 K CA -0.023 56.250 56.287 -0.023 0.000 1.079 284 K CB 0.477 32.972 32.500 -0.009 0.000 0.857 284 K HN 0.285 nan 8.250 nan 0.000 0.535 285 C N 1.201 120.487 119.300 -0.023 0.000 2.325 285 C HA 0.189 4.646 4.460 -0.005 0.000 0.370 285 C C 0.408 175.394 174.990 -0.006 0.000 1.217 285 C CA -0.979 58.041 59.018 0.005 0.000 2.254 285 C CB 1.045 28.759 27.740 -0.042 0.000 2.282 285 C HN 0.433 nan 8.230 nan 0.000 0.564 286 D N 0.121 120.516 120.400 -0.008 0.000 2.423 286 D HA 0.063 4.700 4.640 -0.005 0.000 0.238 286 D C 0.858 177.140 176.300 -0.031 0.000 1.142 286 D CA -0.053 53.927 54.000 -0.033 0.000 0.884 286 D CB 0.488 41.247 40.800 -0.068 0.000 1.199 286 D HN 0.317 nan 8.370 nan 0.000 0.438 287 I N 2.172 122.730 120.570 -0.020 0.000 2.208 287 I HA -0.208 3.959 4.170 -0.005 0.000 0.245 287 I C 1.850 177.974 176.117 0.013 0.000 1.097 287 I CA 1.247 62.547 61.300 -0.000 0.000 1.363 287 I CB -0.545 37.457 38.000 0.003 0.000 1.051 287 I HN 0.426 nan 8.210 nan 0.000 0.413 288 D N 0.884 121.283 120.400 -0.003 0.000 2.219 288 D HA -0.054 4.583 4.640 -0.005 0.000 0.205 288 D C 2.200 178.516 176.300 0.026 0.000 0.970 288 D CA 1.569 55.574 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 -1.915 118.656 120.570 0.002 0.000 3.603 289 I HA 0.085 4.252 4.170 -0.005 0.000 0.297 289 I C 1.865 178.021 176.117 0.065 0.000 1.269 289 I CA 0.028 61.361 61.300 0.054 0.000 1.361 289 I CB 0.068 38.075 38.000 0.012 0.000 1.063 289 I HN -0.277 nan 8.210 nan 0.000 0.448 290 R N 2.535 123.059 120.500 0.040 0.000 2.152 290 R HA -0.096 4.241 4.340 -0.005 0.000 0.232 290 R C 2.082 178.483 176.300 0.167 0.000 1.117 290 R CA 1.344 57.466 56.100 0.037 0.000 0.981 290 R CB -0.446 29.895 30.300 0.068 0.000 0.870 290 R HN 0.549 nan 8.270 nan 0.000 0.451 291 K N 0.840 121.345 120.400 0.175 0.000 2.211 291 K HA -0.121 4.196 4.320 -0.005 0.000 0.203 291 K C 0.910 177.616 176.600 0.176 0.000 1.050 291 K CA 1.366 57.777 56.287 0.206 0.000 0.945 291 K CB -0.067 32.509 32.500 0.127 0.000 0.732 291 K HN 0.045 nan 8.250 nan 0.000 0.451 292 D N 1.371 121.849 120.400 0.130 0.000 2.084 292 D HA -0.073 4.564 4.640 -0.005 0.000 0.196 292 D C 2.087 178.434 176.300 0.078 0.000 0.985 292 D CA 0.808 54.871 54.000 0.104 0.000 0.826 292 D CB -0.126 40.750 40.800 0.125 0.000 0.978 292 D HN 0.035 nan 8.370 nan 0.000 0.456 293 L N 0.377 121.623 121.223 0.039 0.000 2.043 293 L HA -0.206 4.131 4.340 -0.005 0.000 0.212 293 L C 2.324 179.173 176.870 -0.034 0.000 1.075 293 L CA 1.397 56.214 54.840 -0.038 0.000 0.752 293 L CB -1.217 40.764 42.059 -0.131 0.000 0.891 293 L HN 0.145 nan 8.230 nan 0.000 0.432 294 Y N -0.745 119.577 120.300 0.036 0.000 2.293 294 Y HA -0.077 4.479 4.550 0.011 0.000 0.291 294 Y C 2.274 178.196 175.900 0.038 0.000 1.137 294 Y CA 0.955 59.079 58.100 0.041 0.000 1.202 294 Y CB -0.526 37.960 38.460 0.044 0.000 0.990 294 Y HN 0.148 nan 8.280 nan 0.000 0.537 295 A N -0.746 122.187 122.820 0.189 0.000 2.337 295 A HA 0.135 4.452 4.320 -0.005 0.000 0.227 295 A C 0.389 178.020 177.584 0.077 0.000 1.259 295 A CA 0.134 52.241 52.037 0.117 0.000 0.870 295 A CB -0.378 18.675 19.000 0.089 0.000 0.927 295 A HN 0.356 nan 8.150 nan 0.000 0.497 296 N N 0.532 119.274 118.700 0.069 0.000 2.673 296 N HA 0.069 4.806 4.740 -0.005 0.000 0.265 296 N C -1.476 174.053 175.510 0.031 0.000 1.709 296 N CA -0.149 52.925 53.050 0.040 0.000 0.792 296 N CB 0.391 38.894 38.487 0.025 0.000 1.286 296 N HN 0.305 nan 8.380 nan 0.000 0.506 297 N N 0.584 119.310 118.700 0.044 0.000 2.469 297 N HA 0.215 4.953 4.740 -0.005 0.000 0.239 297 N C -0.745 174.785 175.510 0.034 0.000 1.053 297 N CA -0.122 52.952 53.050 0.041 0.000 0.937 297 N CB 0.949 39.477 38.487 0.068 0.000 1.163 297 N HN 0.005 nan 8.380 nan 0.000 0.509 298 V N 3.941 123.869 119.914 0.022 0.000 2.481 298 V HA 0.354 4.471 4.120 -0.005 0.000 0.286 298 V C 0.181 176.287 176.094 0.019 0.000 1.042 298 V CA -0.486 61.824 62.300 0.017 0.000 0.928 298 V CB 1.416 33.245 31.823 0.010 0.000 0.986 298 V HN 0.647 nan 8.190 nan 0.000 0.462 299 M N 4.641 124.252 119.600 0.018 0.000 2.336 299 M HA 0.577 5.054 4.480 -0.005 0.000 0.342 299 M C -0.200 176.103 176.300 0.005 0.000 1.128 299 M CA 0.287 55.597 55.300 0.017 0.000 1.016 299 M CB 1.837 34.449 32.600 0.021 0.000 1.665 299 M HN 0.840 nan 8.290 nan 0.000 0.445 300 S N 2.141 117.844 115.700 0.005 0.000 2.579 300 S HA 1.016 5.483 4.470 -0.005 0.000 0.272 300 S C -0.519 174.075 174.600 -0.010 0.000 1.141 300 S CA -0.266 57.933 58.200 -0.003 0.000 0.843 300 S CB 1.878 65.087 63.200 0.013 0.000 1.122 300 S HN 1.409 nan 8.310 nan 0.000 0.468 301 G N -0.185 108.598 108.800 -0.029 0.000 2.640 301 G HA2 0.406 4.363 3.960 -0.005 0.000 0.686 301 G HA3 0.406 4.363 3.960 -0.005 0.000 0.686 301 G C 0.625 175.469 174.900 -0.092 0.000 1.229 301 G CA -0.087 44.990 45.100 -0.038 0.000 0.796 301 G HN 1.664 nan 8.290 nan 0.000 0.654 302 G N -0.308 108.431 108.800 -0.102 0.000 2.469 302 G HA2 -0.062 3.895 3.960 -0.005 0.000 0.219 302 G HA3 -0.062 3.895 3.960 -0.005 0.000 0.219 302 G C 1.739 176.506 174.900 -0.221 0.000 1.150 302 G CA 2.358 47.366 45.100 -0.153 0.000 0.763 302 G HN 1.323 nan 8.290 nan 0.000 0.561 303 T N 0.533 114.981 114.554 -0.176 0.000 3.118 303 T HA -0.003 4.344 4.350 -0.005 0.000 0.260 303 T C 2.376 176.922 174.700 -0.257 0.000 1.139 303 T CA 1.551 63.507 62.100 -0.240 0.000 1.085 303 T CB -0.219 68.625 68.868 -0.040 0.000 0.934 303 T HN 0.560 nan 8.240 nan 0.000 0.518 304 T N -0.817 113.641 114.554 -0.161 0.000 3.188 304 T HA 0.218 4.565 4.350 -0.005 0.000 0.250 304 T C 1.615 176.248 174.700 -0.112 0.000 1.077 304 T CA -0.137 61.919 62.100 -0.072 0.000 0.967 304 T CB -0.248 68.605 68.868 -0.025 0.000 1.006 304 T HN 0.115 nan 8.240 nan 0.000 0.552 305 M N 0.263 119.705 119.600 -0.262 0.000 2.514 305 M HA 0.218 4.695 4.480 -0.005 0.000 0.258 305 M C -0.325 175.872 176.300 -0.171 0.000 1.119 305 M CA 0.095 55.266 55.300 -0.215 0.000 1.111 305 M CB -0.719 31.737 32.600 -0.241 0.000 1.390 305 M HN 0.280 nan 8.290 nan 0.000 0.475 306 Y N 2.155 122.458 120.300 0.006 0.000 2.846 306 Y HA -0.007 4.538 4.550 -0.009 0.000 0.352 306 Y C -1.786 174.088 175.900 -0.044 0.000 1.298 306 Y CA -1.710 56.404 58.100 0.022 0.000 1.634 306 Y CB -1.359 37.151 38.460 0.084 0.000 1.214 306 Y HN 0.106 nan 8.280 nan 0.000 0.529 307 P HA 0.010 nan 4.420 nan 0.000 0.264 307 P C 0.812 178.021 177.300 -0.153 0.000 1.179 307 P CA 1.585 64.580 63.100 -0.175 0.000 0.763 307 P CB 0.543 31.988 31.700 -0.425 0.000 0.806 308 G N 2.305 111.035 108.800 -0.117 0.000 2.143 308 G HA2 -0.322 3.635 3.960 -0.005 0.000 0.248 308 G HA3 -0.322 3.635 3.960 -0.005 0.000 0.248 308 G C 0.715 175.591 174.900 -0.039 0.000 0.991 308 G CA 0.255 45.292 45.100 -0.105 0.000 0.689 308 G HN 0.585 nan 8.290 nan 0.000 0.522 309 I N -0.095 120.503 120.570 0.047 0.000 2.406 309 I HA 0.273 4.440 4.170 -0.005 0.000 0.249 309 I C 2.709 178.901 176.117 0.125 0.000 1.122 309 I CA 2.048 63.442 61.300 0.157 0.000 1.431 309 I CB -0.106 38.008 38.000 0.189 0.000 1.087 309 I HN 0.307 nan 8.210 nan 0.000 0.424 310 A N 0.308 123.161 122.820 0.055 0.000 1.872 310 A HA -0.185 4.132 4.320 -0.005 0.000 0.214 310 A C 1.987 179.575 177.584 0.008 0.000 1.187 310 A CA 1.854 53.914 52.037 0.039 0.000 0.614 310 A CB -0.741 18.268 19.000 0.015 0.000 0.826 310 A HN 0.443 nan 8.150 nan 0.000 0.442 311 D N -0.521 119.859 120.400 -0.033 0.000 2.104 311 D HA -0.146 4.491 4.640 -0.005 0.000 0.194 311 D C 2.107 178.345 176.300 -0.104 0.000 0.994 311 D CA 0.879 54.839 54.000 -0.067 0.000 0.830 311 D CB -0.327 40.418 40.800 -0.092 0.000 0.959 311 D HN 0.180 nan 8.370 nan 0.000 0.452 312 R N 0.215 120.629 120.500 -0.144 0.000 2.073 312 R HA -0.047 4.291 4.340 -0.005 0.000 0.234 312 R C 2.149 178.335 176.300 -0.191 0.000 1.134 312 R CA 0.696 56.637 56.100 -0.266 0.000 0.952 312 R CB -0.423 29.638 30.300 -0.400 0.000 0.850 312 R HN 0.200 nan 8.270 nan 0.000 0.433 313 M N 0.604 120.196 119.600 -0.012 0.000 2.229 313 M HA -0.137 4.340 4.480 -0.005 0.000 0.264 313 M C 2.064 178.396 176.300 0.054 0.000 1.063 313 M CA 1.282 56.635 55.300 0.088 0.000 1.114 313 M CB -0.681 32.026 32.600 0.178 0.000 1.387 313 M HN 0.094 nan 8.290 nan 0.000 0.420 314 Q N 0.379 120.188 119.800 0.016 0.000 2.030 314 Q HA -0.169 4.168 4.340 -0.005 0.000 0.204 314 Q C 1.920 177.915 176.000 -0.009 0.000 0.986 314 Q CA 1.397 57.207 55.803 0.012 0.000 0.843 314 Q CB -0.089 28.643 28.738 -0.010 0.000 0.904 314 Q HN 0.284 nan 8.270 nan 0.000 0.420 315 K N 0.432 120.798 120.400 -0.056 0.000 2.296 315 K HA -0.028 4.290 4.320 -0.005 0.000 0.200 315 K C 1.805 178.352 176.600 -0.089 0.000 1.048 315 K CA 0.367 56.608 56.287 -0.078 0.000 0.966 315 K CB 0.177 32.609 32.500 -0.113 0.000 0.754 315 K HN 0.198 nan 8.250 nan 0.000 0.466 316 E N 0.721 120.861 120.200 -0.100 0.000 2.072 316 E HA -0.094 4.253 4.350 -0.005 0.000 0.190 316 E C 1.997 178.614 176.600 0.029 0.000 0.982 316 E CA 0.966 57.301 56.400 -0.108 0.000 0.803 316 E CB 0.055 29.649 29.700 -0.177 0.000 0.755 316 E HN 0.445 nan 8.360 nan 0.000 0.453 317 I N -1.170 119.458 120.570 0.095 0.000 3.030 317 I HA -0.039 4.128 4.170 -0.005 0.000 0.270 317 I C 2.193 178.365 176.117 0.092 0.000 1.211 317 I CA 0.940 62.339 61.300 0.164 0.000 1.479 317 I CB -0.528 37.641 38.000 0.282 0.000 1.105 317 I HN -0.146 nan 8.210 nan 0.000 0.447 318 T N 0.932 115.504 114.554 0.030 0.000 2.684 318 T HA -0.112 4.235 4.350 -0.005 0.000 0.267 318 T C 1.930 176.610 174.700 -0.034 0.000 1.036 318 T CA 1.379 63.468 62.100 -0.019 0.000 1.148 318 T CB -0.797 68.053 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 4.797 4.320 -0.005 0.000 0.206 319 A C 1.990 179.539 177.584 -0.060 0.000 1.193 319 A CA 0.310 52.318 52.037 -0.048 0.000 0.794 319 A CB -0.702 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 -2.186 119.002 121.223 -0.059 0.000 2.803 320 L HA 0.349 4.687 4.340 -0.005 0.000 0.246 320 L C 1.171 178.017 176.870 -0.040 0.000 1.100 320 L CA 0.223 54.966 54.840 -0.162 0.000 0.919 320 L CB 0.253 42.090 42.059 -0.370 0.000 1.285 320 L HN 0.350 nan 8.230 nan 0.000 0.522 321 A N 0.884 123.735 122.820 0.052 0.000 2.340 321 A HA 0.514 4.832 4.320 -0.005 0.000 0.268 321 A C -2.324 175.225 177.584 -0.058 0.000 1.100 321 A CA -1.078 50.967 52.037 0.014 0.000 0.803 321 A CB -0.326 18.464 19.000 -0.350 0.000 1.043 321 A HN -0.030 nan 8.150 nan 0.000 0.488 322 P HA 0.118 nan 4.420 nan 0.000 0.263 322 P C 0.630 177.884 177.300 -0.076 0.000 1.195 322 P CA 0.172 63.250 63.100 -0.036 0.000 0.762 322 P CB 0.716 32.412 31.700 -0.007 0.000 0.799 323 S N 1.420 117.089 115.700 -0.051 0.000 2.462 323 S HA -0.146 4.322 4.470 -0.005 0.000 0.243 323 S C 1.577 176.147 174.600 -0.051 0.000 1.003 323 S CA 1.768 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 -0.991 113.536 114.554 -0.045 0.000 3.098 324 T HA 0.153 4.500 4.350 -0.005 0.000 0.266 324 T C 0.412 175.084 174.700 -0.046 0.000 1.145 324 T CA 0.369 62.449 62.100 -0.033 0.000 1.092 324 T CB -0.258 68.600 68.868 -0.017 0.000 0.908 324 T HN 0.168 nan 8.240 nan 0.000 0.526 325 M N 1.631 121.175 119.600 -0.092 0.000 2.409 325 M HA 0.448 4.926 4.480 -0.005 0.000 0.329 325 M C -0.341 175.899 176.300 -0.101 0.000 1.180 325 M CA -0.905 54.318 55.300 -0.128 0.000 1.053 325 M CB 1.588 33.995 32.600 -0.321 0.000 1.586 325 M HN -0.048 nan 8.290 nan 0.000 0.461 326 K N 3.171 123.541 120.400 -0.051 0.000 2.213 326 K HA 0.491 4.808 4.320 -0.005 0.000 0.270 326 K C -1.457 175.152 176.600 0.015 0.000 1.002 326 K CA -0.560 55.719 56.287 -0.013 0.000 0.868 326 K CB 0.679 33.190 32.500 0.018 0.000 1.093 326 K HN 0.581 nan 8.250 nan 0.000 0.454 327 I N 3.749 124.326 120.570 0.012 0.000 2.488 327 I HA 0.338 4.505 4.170 -0.005 0.000 0.299 327 I C -0.522 175.640 176.117 0.074 0.000 0.984 327 I CA -0.167 61.176 61.300 0.072 0.000 1.250 327 I CB 1.459 39.480 38.000 0.035 0.000 1.389 327 I HN 0.575 nan 8.210 nan 0.000 0.488 328 K N 6.413 126.871 120.400 0.097 0.000 2.635 328 K HA 0.392 4.710 4.320 -0.005 0.000 0.266 328 K C -1.883 174.756 176.600 0.065 0.000 1.033 328 K CA -0.462 55.864 56.287 0.064 0.000 0.919 328 K CB 0.868 33.400 32.500 0.052 0.000 1.289 328 K HN 0.338 nan 8.250 nan 0.000 0.463 329 I N 6.058 126.660 120.570 0.054 0.000 2.287 329 I HA 0.249 4.416 4.170 -0.005 0.000 0.290 329 I C -0.052 176.085 176.117 0.033 0.000 1.069 329 I CA -0.743 60.587 61.300 0.051 0.000 1.237 329 I CB -0.014 38.020 38.000 0.056 0.000 1.418 329 I HN 0.472 nan 8.210 nan 0.000 0.481 330 I N 5.290 125.877 120.570 0.028 0.000 2.371 330 I HA 0.444 4.611 4.170 -0.005 0.000 0.290 330 I C 0.652 176.777 176.117 0.013 0.000 1.028 330 I CA 0.163 61.473 61.300 0.015 0.000 1.345 330 I CB 1.330 39.337 38.000 0.010 0.000 1.407 330 I HN 0.656 nan 8.210 nan 0.000 0.501 331 A N 7.733 130.557 122.820 0.006 0.000 2.702 331 A HA 0.747 5.065 4.320 -0.005 0.000 0.305 331 A C -2.551 175.027 177.584 -0.011 0.000 1.213 331 A CA -1.221 50.816 52.037 -0.001 0.000 0.745 331 A CB -0.183 18.818 19.000 0.002 0.000 1.161 331 A HN 0.459 nan 8.150 nan 0.000 0.445 332 P HA 0.276 nan 4.420 nan 0.000 0.274 332 P C -1.734 175.551 177.300 -0.026 0.000 1.246 332 P CA -1.232 61.859 63.100 -0.016 0.000 0.795 332 P CB 0.840 32.533 31.700 -0.012 0.000 1.006 333 P HA -0.120 nan 4.420 nan 0.000 0.218 333 P C 0.406 177.677 177.300 -0.048 0.000 1.152 333 P CA 1.479 64.559 63.100 -0.033 0.000 0.826 333 P CB 0.118 31.807 31.700 -0.019 0.000 0.790 334 E N 0.672 120.855 120.200 -0.028 0.000 2.494 334 E HA -0.075 4.273 4.350 -0.005 0.000 0.193 334 E C 1.904 178.456 176.600 -0.079 0.000 1.074 334 E CA 0.069 56.449 56.400 -0.034 0.000 0.867 334 E CB -1.135 28.595 29.700 0.051 0.000 0.924 334 E HN 0.411 nan 8.360 nan 0.000 0.502 335 R N 2.335 122.790 120.500 -0.075 0.000 2.204 335 R HA -0.297 4.040 4.340 -0.005 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 -0.781 29.482 30.300 -0.061 0.000 0.874 335 R HN 0.368 nan 8.270 nan 0.000 0.462 336 K N -0.609 119.635 120.400 -0.260 0.000 2.360 336 K HA -0.126 4.191 4.320 -0.005 0.000 0.201 336 K C 0.186 176.561 176.600 -0.375 0.000 1.046 336 K CA 1.183 57.254 56.287 -0.360 0.000 0.945 336 K CB -0.004 32.180 32.500 -0.526 0.000 0.750 336 K HN 0.322 nan 8.250 nan 0.000 0.464 337 Y N 0.775 121.095 120.300 0.032 0.000 2.696 337 Y HA 0.351 4.899 4.550 -0.004 0.000 0.260 337 Y C 1.501 177.482 175.900 0.135 0.000 1.165 337 Y CA -1.361 56.794 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 -0.005 nan 8.280 nan 0.000 0.538 338 S N 0.027 115.821 115.700 0.157 0.000 2.359 338 S HA -0.192 4.275 4.470 -0.005 0.000 0.223 338 S C 2.248 176.925 174.600 0.129 0.000 1.039 338 S CA 1.915 60.185 58.200 0.116 0.000 1.042 338 S CB -0.438 62.795 63.200 0.056 0.000 0.915 338 S HN 0.298 nan 8.310 nan 0.000 0.439 339 V N -0.041 119.952 119.914 0.132 0.000 2.250 339 V HA -0.258 3.859 4.120 -0.005 0.000 0.250 339 V C 1.836 178.002 176.094 0.121 0.000 1.060 339 V CA 2.231 64.599 62.300 0.112 0.000 1.030 339 V CB -0.728 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 0.077 121.415 121.300 0.065 0.000 2.381 340 W HA -0.090 4.566 4.660 -0.007 0.000 0.301 340 W C 2.248 178.784 176.519 0.029 0.000 1.205 340 W CA 1.542 58.909 57.345 0.037 0.000 1.285 340 W CB -0.124 29.352 29.460 0.026 0.000 1.133 340 W HN 0.176 nan 8.180 nan 0.000 0.521 341 I N 0.219 120.935 120.570 0.243 0.000 2.315 341 I HA -0.161 4.006 4.170 -0.005 0.000 0.248 341 I C 2.616 178.701 176.117 -0.054 0.000 1.117 341 I CA 1.445 62.828 61.300 0.139 0.000 1.404 341 I CB -1.174 36.956 38.000 0.217 0.000 1.071 341 I HN 0.133 nan 8.210 nan 0.000 0.419 342 G N 0.460 109.246 108.800 -0.022 0.000 2.432 342 G HA2 -0.179 3.779 3.960 -0.005 0.000 0.219 342 G HA3 -0.179 3.779 3.960 -0.005 0.000 0.219 342 G C 1.685 176.560 174.900 -0.041 0.000 1.135 342 G CA 0.841 45.949 45.100 0.014 0.000 0.767 342 G HN 0.502 nan 8.290 nan 0.000 0.550 343 G N 0.106 108.779 108.800 -0.211 0.000 2.408 343 G HA2 -0.102 3.855 3.960 -0.005 0.000 0.215 343 G HA3 -0.102 3.855 3.960 -0.005 0.000 0.215 343 G C 2.016 176.655 174.900 -0.434 0.000 1.156 343 G CA 1.322 46.217 45.100 -0.342 0.000 0.793 343 G HN 0.443 nan 8.290 nan 0.000 0.535 344 S N 0.047 115.415 115.700 -0.554 0.000 2.368 344 S HA -0.057 4.411 4.470 -0.005 0.000 0.225 344 S C 2.366 176.836 174.600 -0.217 0.000 1.030 344 S CA 1.006 58.927 58.200 -0.465 0.000 0.999 344 S CB -0.245 62.653 63.200 -0.503 0.000 0.844 344 S HN 0.357 nan 8.310 nan 0.000 0.459 345 I N 0.824 121.302 120.570 -0.153 0.000 2.090 345 I HA -0.159 4.008 4.170 -0.005 0.000 0.236 345 I C 2.320 178.401 176.117 -0.060 0.000 1.064 345 I CA 1.108 62.368 61.300 -0.066 0.000 1.324 345 I CB -0.399 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 1.108 122.291 121.223 -0.066 0.000 2.013 346 L HA -0.221 4.116 4.340 -0.005 0.000 0.212 346 L C 2.380 178.873 176.870 -0.627 0.000 1.073 346 L CA 2.373 57.033 54.840 -0.299 0.000 0.753 346 L CB -0.695 41.083 42.059 -0.467 0.000 0.890 346 L HN 0.230 nan 8.230 nan 0.000 0.432 347 A N -1.470 120.977 122.820 -0.621 0.000 2.067 347 A HA -0.067 4.250 4.320 -0.005 0.000 0.217 347 A C 2.322 179.869 177.584 -0.063 0.000 1.156 347 A CA 1.229 52.940 52.037 -0.543 0.000 0.683 347 A CB -0.752 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 -0.823 114.845 115.700 -0.055 0.000 2.501 348 S HA 0.211 4.678 4.470 -0.005 0.000 0.220 348 S C 0.722 175.357 174.600 0.059 0.000 0.997 348 S CA -0.300 57.928 58.200 0.046 0.000 0.919 348 S CB -0.367 62.850 63.200 0.029 0.000 0.778 348 S HN 0.279 nan 8.310 nan 0.000 0.523 349 L N 3.085 124.321 121.223 0.022 0.000 2.514 349 L HA 0.107 4.445 4.340 -0.005 0.000 0.280 349 L C 1.344 178.276 176.870 0.102 0.000 1.223 349 L CA 0.453 55.325 54.840 0.053 0.000 0.864 349 L CB 0.344 42.425 42.059 0.037 0.000 1.118 349 L HN 0.354 nan 8.230 nan 0.000 0.494 350 S N 1.595 117.341 115.700 0.077 0.000 2.383 350 S HA -0.158 4.309 4.470 -0.005 0.000 0.229 350 S C 1.422 176.063 174.600 0.069 0.000 1.030 350 S CA 1.886 60.128 58.200 0.070 0.000 1.002 350 S CB -0.278 62.951 63.200 0.048 0.000 0.829 350 S HN 0.873 nan 8.310 nan 0.000 0.467 351 T N -0.766 113.826 114.554 0.063 0.000 3.107 351 T HA 0.258 4.605 4.350 -0.005 0.000 0.249 351 T C 1.064 175.773 174.700 0.015 0.000 1.096 351 T CA -0.140 61.980 62.100 0.034 0.000 1.012 351 T CB -0.306 68.572 68.868 0.016 0.000 0.977 351 T HN 0.336 nan 8.240 nan 0.000 0.527 352 F N 1.818 121.688 119.950 -0.133 0.000 2.615 352 F HA 0.222 4.746 4.527 -0.005 0.000 0.297 352 F C 2.403 178.040 175.800 -0.273 0.000 1.124 352 F CA 0.111 57.936 58.000 -0.291 0.000 1.451 352 F CB -0.117 38.644 39.000 -0.398 0.000 1.103 352 F HN 0.025 nan 8.300 nan 0.000 0.569 353 Q N 0.701 120.489 119.800 -0.019 0.000 2.112 353 Q HA -0.224 4.114 4.340 -0.005 0.000 0.206 353 Q C 1.776 177.782 176.000 0.010 0.000 0.987 353 Q CA 1.877 57.776 55.803 0.160 0.000 0.858 353 Q CB -0.255 28.583 28.738 0.167 0.000 0.905 353 Q HN 0.541 nan 8.270 nan 0.000 0.420 354 Q N -0.988 118.745 119.800 -0.112 0.000 2.515 354 Q HA -0.068 4.269 4.340 -0.005 0.000 0.212 354 Q C 1.074 176.940 176.000 -0.224 0.000 0.970 354 Q CA 0.596 56.329 55.803 -0.115 0.000 0.941 354 Q CB -0.175 28.514 28.738 -0.082 0.000 0.998 354 Q HN 0.355 nan 8.270 nan 0.000 0.518 355 M N -1.311 117.967 119.600 -0.535 0.000 2.382 355 M HA 0.197 4.674 4.480 -0.005 0.000 0.247 355 M C -0.440 175.569 176.300 -0.484 0.000 1.104 355 M CA -0.166 54.794 55.300 -0.566 0.000 1.030 355 M CB 0.178 32.284 32.600 -0.824 0.000 1.424 355 M HN 0.079 nan 8.290 nan 0.000 0.486 356 W N 1.956 122.964 121.300 -0.486 0.000 2.443 356 W HA 0.012 4.670 4.660 -0.003 0.000 0.335 356 W C -0.049 176.491 176.519 0.035 0.000 1.382 356 W CA -0.544 56.708 57.345 -0.154 0.000 1.305 356 W CB 0.077 29.484 29.460 -0.088 0.000 1.283 356 W HN -0.054 nan 8.180 nan 0.000 0.567 357 I N 4.678 125.524 120.570 0.459 0.000 2.436 357 I HA 0.009 4.176 4.170 -0.005 0.000 0.289 357 I C 1.037 177.402 176.117 0.413 0.000 1.083 357 I CA -0.281 61.243 61.300 0.373 0.000 1.372 357 I CB -0.739 37.501 38.000 0.399 0.000 1.408 357 I HN 0.327 nan 8.210 nan 0.000 0.516 358 T N 3.246 117.920 114.554 0.200 0.000 2.918 358 T HA 0.310 4.657 4.350 -0.005 0.000 0.283 358 T C 1.194 175.805 174.700 -0.148 0.000 1.001 358 T CA -0.832 61.327 62.100 0.100 0.000 1.041 358 T CB 1.362 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 -0.239 0.000 2.228 359 K HA -0.210 4.107 4.320 -0.005 0.000 0.205 359 K C 2.041 178.529 176.600 -0.187 0.000 1.045 359 K CA 1.292 57.354 56.287 -0.375 0.000 0.931 359 K CB -0.557 31.860 32.500 -0.138 0.000 0.727 359 K HN 0.572 nan 8.250 nan 0.000 0.458 360 Q N 1.156 120.895 119.800 -0.102 0.000 1.967 360 Q HA -0.179 4.158 4.340 -0.005 0.000 0.202 360 Q C 1.949 177.907 176.000 -0.070 0.000 0.985 360 Q CA 1.979 57.741 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 0.494 nan 8.270 nan 0.000 0.423 361 E N -0.375 119.798 120.200 -0.046 0.000 2.086 361 E HA -0.234 4.113 4.350 -0.005 0.000 0.200 361 E C 1.769 178.353 176.600 -0.026 0.000 1.012 361 E CA 1.855 58.245 56.400 -0.017 0.000 0.812 361 E CB -0.436 29.286 29.700 0.036 0.000 0.743 361 E HN 0.378 nan 8.360 nan 0.000 0.453 362 Y N 1.679 121.825 120.300 -0.257 0.000 2.109 362 Y HA -0.208 4.339 4.550 -0.005 0.000 0.285 362 Y C 1.775 177.564 175.900 -0.183 0.000 1.131 362 Y CA 1.860 59.794 58.100 -0.277 0.000 1.121 362 Y CB -0.337 37.721 38.460 -0.670 0.000 0.987 362 Y HN 0.010 nan 8.280 nan 0.000 0.495 363 D N 0.067 120.305 120.400 -0.271 0.000 2.271 363 D HA -0.183 4.454 4.640 -0.005 0.000 0.207 363 D C 1.738 177.900 176.300 -0.230 0.000 0.983 363 D CA 1.686 55.521 54.000 -0.276 0.000 0.878 363 D CB -0.084 40.637 40.800 -0.131 0.000 0.920 363 D HN 0.622 nan 8.370 nan 0.000 0.479 364 E N -0.522 119.573 120.200 -0.175 0.000 2.216 364 E HA 0.148 4.495 4.350 -0.005 0.000 0.192 364 E C 1.620 178.148 176.600 -0.119 0.000 0.973 364 E CA 0.370 56.696 56.400 -0.123 0.000 0.851 364 E CB 0.400 30.053 29.700 -0.078 0.000 0.804 364 E HN 0.136 nan 8.360 nan 0.000 0.477 365 A N 0.559 123.303 122.820 -0.126 0.000 2.382 365 A HA 0.488 4.805 4.320 -0.005 0.000 0.228 365 A C 0.950 178.482 177.584 -0.086 0.000 1.217 365 A CA 0.543 52.534 52.037 -0.076 0.000 0.923 365 A CB 0.298 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 -0.359 108.310 108.800 -0.219 0.000 2.829 366 G HA2 -0.140 3.817 3.960 -0.005 0.000 0.628 366 G HA3 -0.140 3.817 3.960 -0.005 0.000 0.628 366 G C -1.609 173.329 174.900 0.064 0.000 1.412 366 G CA -0.268 44.698 45.100 -0.222 0.000 0.864 366 G HN 0.059 nan 8.290 nan 0.000 0.544 367 P HA -0.003 nan 4.420 nan 0.000 0.223 367 P C 2.013 179.470 177.300 0.261 0.000 1.144 367 P CA 1.571 64.921 63.100 0.416 0.000 0.783 367 P CB 0.048 31.930 31.700 0.303 0.000 0.771 368 S N -0.640 115.168 115.700 0.181 0.000 2.374 368 S HA -0.217 4.250 4.470 -0.005 0.000 0.227 368 S C 1.740 176.445 174.600 0.175 0.000 1.037 368 S CA 1.123 59.427 58.200 0.172 0.000 1.024 368 S CB -1.038 62.226 63.200 0.106 0.000 0.861 368 S HN 0.048 nan 8.310 nan 0.000 0.456 369 I N 0.942 121.606 120.570 0.157 0.000 2.113 369 I HA -0.156 4.011 4.170 -0.005 0.000 0.242 369 I C 2.177 178.372 176.117 0.130 0.000 1.057 369 I CA 1.611 62.991 61.300 0.133 0.000 1.314 369 I CB -0.596 37.495 38.000 0.150 0.000 1.022 369 I HN 0.230 nan 8.210 nan 0.000 0.408 370 V N -0.489 119.531 119.914 0.176 0.000 2.951 370 V HA -0.192 3.925 4.120 -0.005 0.000 0.255 370 V C 2.450 178.585 176.094 0.067 0.000 1.088 370 V CA 1.652 64.027 62.300 0.126 0.000 1.109 370 V CB -0.886 31.036 31.823 0.165 0.000 0.724 370 V HN 0.724 nan 8.190 nan 0.000 0.471 371 H N 1.494 120.598 119.070 0.055 0.000 2.457 371 H HA -0.014 4.538 4.556 -0.006 0.000 0.297 371 H C 1.398 176.738 175.328 0.020 0.000 1.092 371 H CA 1.541 57.610 56.048 0.035 0.000 1.309 371 H CB -0.166 29.626 29.762 0.049 0.000 1.382 371 H HN 0.583 nan 8.280 nan 0.000 0.535 372 R N 0.000 120.337 120.500 -0.272 0.000 2.786 372 R HA 0.000 4.337 4.340 -0.005 0.000 0.208 372 R CA 0.000 55.959 56.100 -0.234 0.000 0.921 372 R CB 0.000 30.189 30.300 -0.185 0.000 0.687 372 R HN 0.000 nan 8.270 nan 0.000 0.535