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 1o1c_1_5 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 4.115 4.350 -0.000 0.000 0.222 2 E C 1.032 177.578 176.600 -0.089 0.000 1.072 2 E CA 2.707 59.069 56.400 -0.063 0.000 0.902 2 E CB -0.204 29.463 29.700 -0.056 0.000 0.780 2 E HN 0.668 nan 8.360 nan 0.000 0.467 3 D N -2.152 118.211 120.400 -0.061 0.000 2.520 3 D HA 0.013 4.653 4.640 -0.000 0.000 0.223 3 D C 1.304 177.616 176.300 0.020 0.000 1.186 3 D CA 0.138 54.100 54.000 -0.064 0.000 0.821 3 D CB -0.486 40.227 40.800 -0.144 0.000 1.072 3 D HN 0.201 nan 8.370 nan 0.000 0.518 4 E N 1.360 121.583 120.200 0.037 0.000 2.085 4 E HA -0.228 4.122 4.350 -0.000 0.000 0.194 4 E C 1.353 178.000 176.600 0.079 0.000 0.994 4 E CA 2.196 58.636 56.400 0.067 0.000 0.801 4 E CB 0.035 29.763 29.700 0.047 0.000 0.743 4 E HN 0.404 nan 8.360 nan 0.000 0.453 5 T N -1.974 112.613 114.554 0.056 0.000 2.851 5 T HA -0.034 4.316 4.350 -0.000 0.000 0.262 5 T C 1.971 176.766 174.700 0.159 0.000 1.043 5 T CA 1.445 63.582 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 0.019 nan 8.240 nan 0.000 0.446 6 T N 2.219 116.857 114.554 0.139 0.000 3.035 6 T HA 0.386 4.736 4.350 -0.000 0.000 0.268 6 T C 1.033 175.915 174.700 0.304 0.000 1.109 6 T CA 0.504 62.733 62.100 0.214 0.000 1.119 6 T CB -0.459 68.358 68.868 -0.085 0.000 0.900 6 T HN 0.682 nan 8.240 nan 0.000 0.503 7 A N 1.751 124.692 122.820 0.202 0.000 2.409 7 A HA 0.578 4.898 4.320 -0.000 0.000 0.262 7 A C 0.060 177.757 177.584 0.188 0.000 1.113 7 A CA -0.393 51.745 52.037 0.168 0.000 0.790 7 A CB 0.033 19.188 19.000 0.259 0.000 1.046 7 A HN 0.449 nan 8.150 nan 0.000 0.496 8 L N 2.375 123.658 121.223 0.099 0.000 2.344 8 L HA 0.634 4.974 4.340 -0.000 0.000 0.272 8 L C -0.658 176.217 176.870 0.009 0.000 1.035 8 L CA -0.898 53.928 54.840 -0.023 0.000 0.807 8 L CB 1.702 43.705 42.059 -0.093 0.000 1.237 8 L HN 0.388 nan 8.230 nan 0.000 0.442 9 V N 1.276 121.182 119.914 -0.014 0.000 2.482 9 V HA 0.239 4.359 4.120 -0.000 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 -0.541 0.000 1.001 9 V HN 0.895 nan 8.190 nan 0.000 0.424 10 C N 4.421 123.774 119.300 0.088 0.000 2.316 10 C HA 0.652 5.112 4.460 -0.000 0.000 0.324 10 C C -0.521 174.557 174.990 0.148 0.000 1.226 10 C CA -0.459 58.644 59.018 0.142 0.000 1.450 10 C CB 0.259 28.034 27.740 0.059 0.000 2.123 10 C HN 0.951 nan 8.230 nan 0.000 0.454 11 D N 4.809 125.339 120.400 0.218 0.000 2.412 11 D HA 0.268 4.908 4.640 -0.000 0.000 0.224 11 D C -0.291 176.060 176.300 0.084 0.000 1.093 11 D CA 0.098 54.197 54.000 0.165 0.000 0.850 11 D CB 0.539 41.491 40.800 0.254 0.000 1.046 11 D HN 0.627 nan 8.370 nan 0.000 0.507 12 N N 2.896 121.643 118.700 0.077 0.000 2.408 12 N HA 0.430 5.170 4.740 -0.000 0.000 0.257 12 N C 0.178 175.684 175.510 -0.007 0.000 1.064 12 N CA -0.229 52.832 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 0.050 108.821 108.800 -0.049 0.000 2.644 13 G HA2 0.265 4.225 3.960 -0.000 0.000 0.307 13 G HA3 0.265 4.225 3.960 -0.000 0.000 0.307 13 G C 0.484 175.362 174.900 -0.037 0.000 1.250 13 G CA -0.420 44.665 45.100 -0.025 0.000 0.996 13 G HN 0.382 nan 8.290 nan 0.000 0.489 14 S N -0.820 114.874 115.700 -0.010 0.000 2.406 14 S HA 0.008 4.478 4.470 -0.000 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 -0.003 0.000 0.965 14 S CB 0.056 63.238 63.200 -0.031 0.000 0.798 14 S HN 0.804 nan 8.310 nan 0.000 0.488 15 G N 0.068 108.895 108.800 0.044 0.000 2.828 15 G HA2 0.363 4.323 3.960 -0.000 0.000 0.201 15 G HA3 0.363 4.323 3.960 -0.000 0.000 0.201 15 G C 0.024 174.931 174.900 0.012 0.000 1.102 15 G CA 0.017 45.171 45.100 0.090 0.000 0.815 15 G HN 0.195 nan 8.290 nan 0.000 0.590 16 L N 1.208 122.408 121.223 -0.040 0.000 2.354 16 L HA 0.639 4.979 4.340 -0.000 0.000 0.269 16 L C -0.358 176.388 176.870 -0.208 0.000 1.005 16 L CA -1.166 53.606 54.840 -0.113 0.000 0.819 16 L CB 1.815 43.843 42.059 -0.051 0.000 1.311 16 L HN -0.125 nan 8.230 nan 0.000 0.423 17 V N 2.169 121.822 119.914 -0.436 0.000 2.539 17 V HA 0.503 4.623 4.120 -0.000 0.000 0.292 17 V C -0.178 175.710 176.094 -0.343 0.000 1.045 17 V CA -0.820 61.192 62.300 -0.481 0.000 0.945 17 V CB 1.801 33.049 31.823 -0.957 0.000 0.993 17 V HN 0.598 nan 8.190 nan 0.000 0.464 18 K N 2.947 123.246 120.400 -0.168 0.000 2.323 18 K HA 0.879 5.199 4.320 -0.000 0.000 0.259 18 K C -0.480 176.037 176.600 -0.139 0.000 0.947 18 K CA -0.057 56.095 56.287 -0.224 0.000 0.819 18 K CB 1.974 34.369 32.500 -0.175 0.000 1.109 18 K HN 0.954 nan 8.250 nan 0.000 0.429 19 A N 1.095 123.766 122.820 -0.247 0.000 2.593 19 A HA 0.960 5.280 4.320 -0.000 0.000 0.290 19 A C -0.581 176.942 177.584 -0.101 0.000 1.126 19 A CA -0.204 51.846 52.037 0.022 0.000 0.695 19 A CB 1.685 20.697 19.000 0.021 0.000 1.290 19 A HN 0.784 nan 8.150 nan 0.000 0.414 20 G N -1.322 107.493 108.800 0.025 0.000 2.352 20 G HA2 0.504 4.464 3.960 -0.000 0.000 0.283 20 G HA3 0.504 4.464 3.960 -0.000 0.000 0.283 20 G C -1.664 173.147 174.900 -0.148 0.000 1.308 20 G CA -0.751 44.316 45.100 -0.055 0.000 0.892 20 G HN 0.898 nan 8.290 nan 0.000 0.504 21 F N 1.371 121.521 119.950 0.334 0.000 2.443 21 F HA 0.699 5.226 4.527 -0.000 0.000 0.335 21 F C 1.015 176.931 175.800 0.193 0.000 1.104 21 F CA -0.043 58.082 58.000 0.208 0.000 1.013 21 F CB 2.062 41.141 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 0.462 4.782 4.320 -0.000 0.000 0.245 22 A C 1.121 178.788 177.584 0.139 0.000 1.072 22 A CA 0.934 53.004 52.037 0.055 0.000 0.761 22 A CB -0.677 18.352 19.000 0.049 0.000 1.004 22 A HN 1.433 nan 8.150 nan 0.000 0.499 23 G N 2.209 111.066 108.800 0.094 0.000 2.659 23 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.202 23 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.202 23 G C 0.043 175.036 174.900 0.154 0.000 1.186 23 G CA 0.118 45.286 45.100 0.113 0.000 0.783 23 G HN 0.763 nan 8.290 nan 0.000 0.521 24 D N 1.413 121.966 120.400 0.254 0.000 2.364 24 D HA 0.251 4.891 4.640 -0.000 0.000 0.236 24 D C 0.595 177.076 176.300 0.302 0.000 1.221 24 D CA 0.158 54.322 54.000 0.273 0.000 0.891 24 D CB 0.644 41.651 40.800 0.345 0.000 1.190 24 D HN 0.291 nan 8.370 nan 0.000 0.449 25 D N -0.795 119.734 120.400 0.214 0.000 2.333 25 D HA 0.176 4.816 4.640 -0.000 0.000 0.208 25 D C 0.178 176.617 176.300 0.232 0.000 0.984 25 D CA 0.488 54.606 54.000 0.196 0.000 0.873 25 D CB 0.685 41.553 40.800 0.114 0.000 0.935 25 D HN 0.355 nan 8.370 nan 0.000 0.521 26 A N 1.031 123.925 122.820 0.123 0.000 2.606 26 A HA 0.504 4.824 4.320 -0.000 0.000 0.293 26 A C -2.714 174.417 177.584 -0.756 0.000 1.082 26 A CA -1.178 50.747 52.037 -0.186 0.000 0.685 26 A CB 1.559 20.483 19.000 -0.127 0.000 1.284 26 A HN -0.245 nan 8.150 nan 0.000 0.408 27 P HA 0.109 nan 4.420 nan 0.000 0.264 27 P C 0.172 177.046 177.300 -0.709 0.000 1.193 27 P CA 0.104 62.269 63.100 -1.558 0.000 0.763 27 P CB 0.894 31.636 31.700 -1.596 0.000 0.810 28 R N 3.298 123.530 120.500 -0.448 0.000 2.148 28 R HA 0.112 4.452 4.340 -0.000 0.000 0.223 28 R C 0.395 176.606 176.300 -0.148 0.000 1.088 28 R CA 1.091 57.089 56.100 -0.171 0.000 0.985 28 R CB -0.305 30.000 30.300 0.009 0.000 0.880 28 R HN 0.619 nan 8.270 nan 0.000 0.451 29 A N -0.448 122.260 122.820 -0.187 0.000 2.381 29 A HA 0.636 4.956 4.320 -0.000 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 1.914 20.966 19.000 0.088 0.000 1.222 29 A HN -0.032 nan 8.150 nan 0.000 0.428 30 V N 2.724 122.704 119.914 0.110 0.000 2.623 30 V HA 0.816 4.936 4.120 -0.000 0.000 0.304 30 V C -0.968 175.294 176.094 0.281 0.000 1.054 30 V CA -0.483 61.854 62.300 0.061 0.000 0.882 30 V CB 0.864 32.672 31.823 -0.024 0.000 1.002 30 V HN 1.176 nan 8.190 nan 0.000 0.424 31 F N 3.584 123.517 119.950 -0.029 0.000 2.725 31 F HA 0.825 5.352 4.527 -0.000 0.000 0.309 31 F C -3.138 172.644 175.800 -0.031 0.000 1.132 31 F CA -2.415 55.575 58.000 -0.017 0.000 0.957 31 F CB 1.337 40.340 39.000 0.005 0.000 1.286 31 F HN 0.317 nan 8.300 nan 0.000 0.440 32 P HA 0.021 nan 4.420 nan 0.000 0.269 32 P C -0.256 177.000 177.300 -0.074 0.000 1.209 32 P CA 0.016 63.111 63.100 -0.009 0.000 0.776 32 P CB 1.409 33.099 31.700 -0.018 0.000 0.876 33 S N 2.341 117.933 115.700 -0.179 0.000 3.548 33 S HA 0.261 4.731 4.470 -0.000 0.000 0.195 33 S C 0.332 174.724 174.600 -0.347 0.000 1.432 33 S CA -0.580 57.484 58.200 -0.227 0.000 1.087 33 S CB -1.275 61.823 63.200 -0.170 0.000 1.337 33 S HN 0.185 nan 8.310 nan 0.000 0.505 34 I N 0.357 120.730 120.570 -0.328 0.000 2.957 34 I HA 0.670 4.840 4.170 -0.000 0.000 0.310 34 I C -0.476 175.508 176.117 -0.221 0.000 1.063 34 I CA -1.278 59.778 61.300 -0.406 0.000 1.033 34 I CB 1.439 39.175 38.000 -0.440 0.000 1.230 34 I HN -0.173 nan 8.210 nan 0.000 0.447 35 V N 1.560 121.364 119.914 -0.184 0.000 2.532 35 V HA 0.626 4.746 4.120 -0.000 0.000 0.294 35 V C 0.209 176.260 176.094 -0.072 0.000 1.036 35 V CA -0.439 61.798 62.300 -0.105 0.000 0.876 35 V CB 1.742 33.509 31.823 -0.093 0.000 1.012 35 V HN 1.045 nan 8.190 nan 0.000 0.432 36 G N 3.129 111.918 108.800 -0.017 0.000 2.371 36 G HA2 0.705 4.665 3.960 -0.000 0.000 0.326 36 G HA3 0.705 4.665 3.960 -0.000 0.000 0.326 36 G C -0.826 174.112 174.900 0.062 0.000 1.127 36 G CA -0.678 44.430 45.100 0.014 0.000 0.885 36 G HN 0.498 nan 8.290 nan 0.000 0.477 37 R N 2.268 122.790 120.500 0.037 0.000 2.435 37 R HA 0.437 4.777 4.340 -0.000 0.000 0.308 37 R C -2.455 173.866 176.300 0.036 0.000 0.975 37 R CA -2.335 53.786 56.100 0.035 0.000 0.867 37 R CB 1.893 32.194 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 -0.237 177.050 177.300 -0.022 0.000 1.199 38 P CA 0.122 63.253 63.100 0.051 0.000 0.763 38 P CB 0.775 32.538 31.700 0.105 0.000 0.790 39 R N 2.024 122.481 120.500 -0.073 0.000 2.241 39 R HA -0.069 4.271 4.340 -0.000 0.000 0.224 39 R C 0.240 176.230 176.300 -0.516 0.000 1.101 39 R CA 1.052 56.993 56.100 -0.266 0.000 0.995 39 R CB -0.368 29.740 30.300 -0.320 0.000 0.870 39 R HN 0.713 nan 8.270 nan 0.000 0.463 40 H N -1.140 117.940 119.070 0.017 0.000 2.928 40 H HA 0.237 4.793 4.556 -0.000 0.000 0.371 40 H C -0.648 174.692 175.328 0.019 0.000 1.186 40 H CA -0.888 55.169 56.048 0.015 0.000 1.134 40 H CB 1.190 30.958 29.762 0.010 0.000 1.824 40 H HN -0.242 nan 8.280 nan 0.000 0.554 41 Q N 1.113 120.999 119.800 0.143 0.000 2.261 41 Q HA 0.587 4.927 4.340 -0.000 0.000 0.252 41 Q C 0.275 176.322 176.000 0.078 0.000 0.915 41 Q CA -0.095 55.760 55.803 0.086 0.000 0.915 41 Q CB 1.701 30.473 28.738 0.057 0.000 1.204 41 Q HN 0.975 nan 8.270 nan 0.000 0.421 42 G N -0.267 108.572 108.800 0.064 0.000 2.324 42 G HA2 0.401 4.361 3.960 -0.000 0.000 0.293 42 G HA3 0.401 4.361 3.960 -0.000 0.000 0.293 42 G C -1.407 173.526 174.900 0.055 0.000 1.297 42 G CA -0.124 45.007 45.100 0.051 0.000 0.853 42 G HN 0.652 nan 8.290 nan 0.000 0.535 43 V N -2.788 117.155 119.914 0.047 0.000 3.130 43 V HA 0.901 5.021 4.120 -0.000 0.000 0.310 43 V C 0.019 176.142 176.094 0.049 0.000 1.158 43 V CA -1.355 60.977 62.300 0.053 0.000 1.029 43 V CB 2.005 33.851 31.823 0.038 0.000 1.057 43 V HN 0.911 nan 8.190 nan 0.000 0.436 44 M N 1.478 121.114 119.600 0.061 0.000 2.291 44 M HA 0.458 4.938 4.480 -0.000 0.000 0.324 44 M C -0.037 176.284 176.300 0.035 0.000 1.148 44 M CA -0.652 54.677 55.300 0.047 0.000 1.104 44 M CB 1.329 33.965 32.600 0.060 0.000 1.483 44 M HN 0.580 nan 8.290 nan 0.000 0.467 45 V N 2.510 122.439 119.914 0.025 0.000 2.434 45 V HA 0.257 4.377 4.120 -0.000 0.000 0.281 45 V C 1.294 177.401 176.094 0.021 0.000 1.005 45 V CA 1.685 63.997 62.300 0.020 0.000 1.089 45 V CB -0.348 31.483 31.823 0.014 0.000 0.978 45 V HN 1.179 nan 8.190 nan 0.000 0.474 46 G N 4.472 113.283 108.800 0.020 0.000 2.234 46 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.235 46 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.235 46 G C -0.118 174.794 174.900 0.020 0.000 0.997 46 G CA 0.205 45.316 45.100 0.018 0.000 0.623 46 G HN 0.531 nan 8.290 nan 0.000 0.514 47 M N 1.001 120.618 119.600 0.027 0.000 2.494 47 M HA 0.682 5.162 4.480 -0.000 0.000 0.300 47 M C 1.100 177.413 176.300 0.021 0.000 1.189 47 M CA 0.495 55.812 55.300 0.028 0.000 0.982 47 M CB 1.422 34.049 32.600 0.045 0.000 1.534 47 M HN 0.382 nan 8.290 nan 0.000 0.488 48 G N -0.100 108.706 108.800 0.011 0.000 2.522 48 G HA2 0.320 4.280 3.960 -0.000 0.000 0.304 48 G HA3 0.320 4.280 3.960 -0.000 0.000 0.304 48 G C -0.814 174.088 174.900 0.004 0.000 1.210 48 G CA -0.609 44.494 45.100 0.004 0.000 0.960 48 G HN 0.546 nan 8.290 nan 0.000 0.497 49 Q N 0.207 120.008 119.800 0.001 0.000 2.286 49 Q HA 0.072 4.412 4.340 -0.000 0.000 0.290 49 Q C -0.227 175.751 176.000 -0.037 0.000 1.049 49 Q CA 0.813 56.615 55.803 -0.001 0.000 0.923 49 Q CB 0.868 29.607 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 0.090 4.410 4.320 -0.000 0.000 0.255 50 K C 0.433 176.958 176.600 -0.125 0.000 0.934 50 K CA -0.320 55.867 56.287 -0.167 0.000 0.801 50 K CB 1.310 33.586 32.500 -0.373 0.000 1.137 50 K HN 0.614 nan 8.250 nan 0.000 0.424 51 D N 0.408 120.725 120.400 -0.138 0.000 2.289 51 D HA -0.045 4.595 4.640 -0.000 0.000 0.207 51 D C 0.272 176.521 176.300 -0.086 0.000 0.966 51 D CA 0.347 54.295 54.000 -0.085 0.000 0.868 51 D CB 0.639 41.394 40.800 -0.074 0.000 0.943 51 D HN 0.185 nan 8.370 nan 0.000 0.514 52 S N -1.772 113.818 115.700 -0.184 0.000 2.565 52 S HA 0.534 5.004 4.470 -0.000 0.000 0.269 52 S C -2.244 172.198 174.600 -0.264 0.000 1.153 52 S CA -0.729 57.394 58.200 -0.129 0.000 0.835 52 S CB 1.075 64.214 63.200 -0.103 0.000 1.122 52 S HN 0.112 nan 8.310 nan 0.000 0.462 53 Y N 0.490 120.747 120.300 -0.071 0.000 2.524 53 Y HA 0.725 5.275 4.550 -0.000 0.000 0.347 53 Y C -0.548 175.266 175.900 -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 1.867 121.746 119.914 -0.058 0.000 2.841 54 V HA 0.796 4.916 4.120 -0.000 0.000 0.310 54 V C 0.317 176.245 176.094 -0.277 0.000 1.090 54 V CA -0.254 61.913 62.300 -0.221 0.000 0.930 54 V CB 1.321 32.916 31.823 -0.380 0.000 1.014 54 V HN 1.105 nan 8.190 nan 0.000 0.425 55 G N 3.936 112.669 108.800 -0.110 0.000 2.531 55 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.274 55 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.274 55 G C 0.367 175.262 174.900 -0.008 0.000 1.159 55 G CA 0.951 46.078 45.100 0.044 0.000 0.969 55 G HN 0.754 nan 8.290 nan 0.000 0.554 56 D N 0.579 120.979 120.400 -0.000 0.000 2.149 56 D HA 0.110 4.750 4.640 -0.000 0.000 0.201 56 D C 2.196 178.476 176.300 -0.033 0.000 0.972 56 D CA 1.315 55.312 54.000 -0.005 0.000 0.835 56 D CB -0.029 40.775 40.800 0.008 0.000 0.966 56 D HN 0.523 nan 8.370 nan 0.000 0.476 57 E N 0.160 120.345 120.200 -0.025 0.000 2.204 57 E HA -0.139 4.211 4.350 -0.000 0.000 0.195 57 E C 1.982 178.493 176.600 -0.148 0.000 0.990 57 E CA 0.647 57.024 56.400 -0.039 0.000 0.821 57 E CB 0.010 29.781 29.700 0.119 0.000 0.750 57 E HN 0.287 nan 8.360 nan 0.000 0.477 58 A N 0.600 123.369 122.820 -0.085 0.000 1.970 58 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 58 A C 2.046 179.558 177.584 -0.120 0.000 1.170 58 A CA 1.048 53.018 52.037 -0.112 0.000 0.645 58 A CB -0.160 18.799 19.000 -0.067 0.000 0.816 58 A HN 0.071 nan 8.150 nan 0.000 0.447 59 Q N 0.786 120.532 119.800 -0.089 0.000 2.049 59 Q HA -0.116 4.224 4.340 -0.000 0.000 0.198 59 Q C 2.335 178.293 176.000 -0.070 0.000 0.971 59 Q CA 2.426 58.188 55.803 -0.067 0.000 0.833 59 Q CB -0.481 28.234 28.738 -0.039 0.000 0.896 59 Q HN 0.706 nan 8.270 nan 0.000 0.434 60 S N -0.347 115.306 115.700 -0.078 0.000 2.399 60 S HA -0.122 4.348 4.470 -0.000 0.000 0.231 60 S C 1.259 175.796 174.600 -0.106 0.000 1.022 60 S CA 1.154 59.308 58.200 -0.076 0.000 0.983 60 S CB -0.202 62.957 63.200 -0.068 0.000 0.803 60 S HN 0.319 nan 8.310 nan 0.000 0.480 61 K N 1.249 121.546 120.400 -0.172 0.000 2.570 61 K HA 0.233 4.553 4.320 -0.000 0.000 0.210 61 K C 1.686 178.193 176.600 -0.154 0.000 1.048 61 K CA -0.247 55.917 56.287 -0.204 0.000 1.167 61 K CB 0.228 32.489 32.500 -0.399 0.000 0.892 61 K HN 0.538 nan 8.250 nan 0.000 0.480 62 R N -0.333 120.107 120.500 -0.099 0.000 2.152 62 R HA -0.069 4.271 4.340 -0.000 0.000 0.232 62 R C 1.801 178.078 176.300 -0.039 0.000 1.117 62 R CA 1.493 57.553 56.100 -0.067 0.000 0.981 62 R CB -0.612 29.664 30.300 -0.041 0.000 0.870 62 R HN 0.131 nan 8.270 nan 0.000 0.451 63 G N 2.456 111.237 108.800 -0.032 0.000 2.448 63 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.219 63 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.219 63 G C 1.472 176.378 174.900 0.010 0.000 1.127 63 G CA 0.928 46.023 45.100 -0.008 0.000 0.766 63 G HN 0.563 nan 8.290 nan 0.000 0.552 64 I N -2.181 118.388 120.570 -0.001 0.000 3.976 64 I HA 0.490 4.660 4.170 -0.000 0.000 0.337 64 I C -0.149 175.986 176.117 0.029 0.000 1.359 64 I CA -0.388 60.942 61.300 0.050 0.000 1.098 64 I CB 0.180 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 4.983 4.340 -0.000 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 -0.163 114.382 114.554 -0.014 0.000 2.756 66 T HA 0.559 4.909 4.350 -0.000 0.000 0.290 66 T C -0.227 174.464 174.700 -0.014 0.000 0.985 66 T CA -0.633 61.460 62.100 -0.013 0.000 0.955 66 T CB 0.681 69.538 68.868 -0.018 0.000 0.930 66 T HN 0.284 nan 8.240 nan 0.000 0.451 67 L N 3.241 124.456 121.223 -0.013 0.000 2.349 67 L HA 0.479 4.819 4.340 -0.000 0.000 0.275 67 L C 0.439 177.301 176.870 -0.013 0.000 1.115 67 L CA -0.320 54.499 54.840 -0.035 0.000 0.820 67 L CB 0.841 42.881 42.059 -0.032 0.000 1.135 67 L HN 0.654 nan 8.230 nan 0.000 0.445 68 K N 2.974 123.334 120.400 -0.067 0.000 2.501 68 K HA 0.381 4.701 4.320 -0.000 0.000 0.252 68 K C -1.610 174.936 176.600 -0.090 0.000 0.934 68 K CA -0.652 55.627 56.287 -0.013 0.000 0.797 68 K CB 2.253 34.740 32.500 -0.022 0.000 1.270 68 K HN 0.218 nan 8.250 nan 0.000 0.431 69 Y N 2.224 122.470 120.300 -0.091 0.000 2.518 69 Y HA 0.173 4.723 4.550 -0.000 0.000 0.344 69 Y C -1.667 174.144 175.900 -0.147 0.000 0.982 69 Y CA -1.911 56.119 58.100 -0.117 0.000 1.234 69 Y CB 0.930 39.319 38.460 -0.118 0.000 1.114 69 Y HN 0.540 nan 8.280 nan 0.000 0.515 70 P HA -0.109 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 1.434 64.428 63.100 -0.176 0.000 0.795 70 P CB 0.413 31.956 31.700 -0.261 0.000 0.775 71 I N 0.201 120.690 120.570 -0.135 0.000 2.405 71 I HA 0.165 4.335 4.170 -0.000 0.000 0.280 71 I C 0.255 176.307 176.117 -0.109 0.000 1.027 71 I CA -0.568 60.650 61.300 -0.138 0.000 1.161 71 I CB 1.243 39.166 38.000 -0.129 0.000 1.300 71 I HN -0.212 nan 8.210 nan 0.000 0.463 72 E N 6.024 126.149 120.200 -0.124 0.000 2.081 72 E HA 0.184 4.534 4.350 -0.000 0.000 0.281 72 E C -0.399 176.134 176.600 -0.112 0.000 0.986 72 E CA -0.401 55.887 56.400 -0.187 0.000 0.796 72 E CB 0.532 30.145 29.700 -0.144 0.000 1.085 72 E HN 0.466 nan 8.360 nan 0.000 0.398 73 H N 2.232 121.272 119.070 -0.050 0.000 2.839 73 H HA -0.219 4.337 4.556 -0.000 0.000 0.298 73 H C 1.080 176.410 175.328 0.002 0.000 1.224 73 H CA 1.100 57.126 56.048 -0.036 0.000 1.144 73 H CB -1.419 28.317 29.762 -0.043 0.000 1.372 73 H HN 1.000 nan 8.280 nan 0.000 0.408 74 G N -1.159 107.684 108.800 0.072 0.000 2.253 74 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.251 74 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.251 74 G C 0.276 175.201 174.900 0.042 0.000 0.998 74 G CA 0.277 45.420 45.100 0.072 0.000 0.621 74 G HN 0.392 nan 8.290 nan 0.000 0.524 75 I N 1.626 122.215 120.570 0.032 0.000 2.385 75 I HA 0.440 4.610 4.170 -0.000 0.000 0.294 75 I C 0.981 177.040 176.117 -0.097 0.000 0.988 75 I CA -1.601 59.702 61.300 0.005 0.000 1.265 75 I CB 1.259 39.286 38.000 0.046 0.000 1.388 75 I HN 0.048 nan 8.210 nan 0.000 0.480 76 I N 5.637 126.085 120.570 -0.204 0.000 2.436 76 I HA 0.024 4.194 4.170 -0.000 0.000 0.289 76 I C 1.313 177.140 176.117 -0.484 0.000 1.083 76 I CA 0.408 61.413 61.300 -0.492 0.000 1.372 76 I CB 0.524 37.940 38.000 -0.972 0.000 1.408 76 I HN 0.621 nan 8.210 nan 0.000 0.516 77 T N 3.559 117.893 114.554 -0.367 0.000 3.039 77 T HA 0.039 4.389 4.350 -0.000 0.000 0.250 77 T C 0.602 175.148 174.700 -0.256 0.000 1.052 77 T CA 0.505 62.471 62.100 -0.223 0.000 1.125 77 T CB -0.064 68.728 68.868 -0.125 0.000 0.908 77 T HN 0.452 nan 8.240 nan 0.000 0.473 78 N N -0.160 118.338 118.700 -0.338 0.000 2.483 78 N HA 0.229 4.969 4.740 -0.000 0.000 0.267 78 N C -0.594 174.736 175.510 -0.300 0.000 0.998 78 N CA -0.697 52.221 53.050 -0.220 0.000 0.918 78 N CB 0.740 39.160 38.487 -0.112 0.000 1.215 78 N HN 0.124 nan 8.380 nan 0.000 0.500 79 W N 1.353 122.647 121.300 -0.010 0.000 2.584 79 W HA 0.033 4.693 4.660 -0.000 0.000 0.264 79 W C 1.977 178.501 176.519 0.008 0.000 1.264 79 W CA 0.111 57.458 57.345 0.004 0.000 1.306 79 W CB 0.231 29.723 29.460 0.054 0.000 1.110 79 W HN 0.621 nan 8.180 nan 0.000 0.606 80 D N 0.624 121.118 120.400 0.157 0.000 2.091 80 D HA -0.181 4.459 4.640 -0.000 0.000 0.199 80 D C 1.077 177.400 176.300 0.039 0.000 0.980 80 D CA 1.535 55.596 54.000 0.102 0.000 0.831 80 D CB -0.209 40.634 40.800 0.073 0.000 0.987 80 D HN -0.006 nan 8.370 nan 0.000 0.460 81 D N -0.015 120.372 120.400 -0.022 0.000 2.264 81 D HA -0.105 4.535 4.640 -0.000 0.000 0.208 81 D C 1.896 178.104 176.300 -0.153 0.000 0.966 81 D CA 0.484 54.438 54.000 -0.077 0.000 0.864 81 D CB -0.179 40.562 40.800 -0.100 0.000 0.933 81 D HN 0.274 nan 8.370 nan 0.000 0.499 82 M N 0.471 119.931 119.600 -0.233 0.000 2.160 82 M HA -0.047 4.433 4.480 -0.000 0.000 0.264 82 M C 1.879 177.929 176.300 -0.415 0.000 1.073 82 M CA 1.322 56.322 55.300 -0.502 0.000 1.142 82 M CB -0.148 32.028 32.600 -0.708 0.000 1.358 82 M HN -0.101 nan 8.290 nan 0.000 0.422 83 E N -0.235 119.968 120.200 0.005 0.000 2.160 83 E HA -0.258 4.092 4.350 -0.000 0.000 0.195 83 E C 1.852 178.692 176.600 0.400 0.000 0.991 83 E CA 1.350 58.009 56.400 0.431 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 0.198 120.697 120.400 0.166 0.000 2.026 84 K HA -0.119 4.201 4.320 -0.000 0.000 0.208 84 K C 2.209 178.903 176.600 0.158 0.000 1.048 84 K CA 1.606 57.978 56.287 0.142 0.000 0.929 84 K CB -0.124 32.390 32.500 0.024 0.000 0.713 84 K HN 0.235 nan 8.250 nan 0.000 0.439 85 I N -0.305 120.263 120.570 -0.003 0.000 2.286 85 I HA -0.286 3.884 4.170 -0.000 0.000 0.248 85 I C 2.081 178.250 176.117 0.086 0.000 1.115 85 I CA 0.949 62.255 61.300 0.010 0.000 1.392 85 I CB -0.320 37.564 38.000 -0.193 0.000 1.065 85 I HN 0.345 nan 8.210 nan 0.000 0.418 86 W N 0.844 122.154 121.300 0.017 0.000 2.355 86 W HA -0.204 4.456 4.660 -0.000 0.000 0.309 86 W C 2.680 178.953 176.519 -0.410 0.000 1.206 86 W CA 1.624 58.762 57.345 -0.345 0.000 1.284 86 W CB -1.380 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 -1.403 117.870 119.070 0.339 0.000 2.319 87 H HA -0.265 4.291 4.556 -0.000 0.000 0.297 87 H C 2.304 177.855 175.328 0.371 0.000 1.097 87 H CA 2.696 59.060 56.048 0.527 0.000 1.285 87 H CB -0.444 29.673 29.762 0.592 0.000 1.368 87 H HN 0.060 nan 8.280 nan 0.000 0.495 88 H N -0.634 118.661 119.070 0.375 0.000 2.352 88 H HA -0.119 4.437 4.556 -0.000 0.000 0.299 88 H C 2.048 177.421 175.328 0.074 0.000 1.097 88 H CA 2.341 58.518 56.048 0.214 0.000 1.311 88 H CB -0.293 29.546 29.762 0.128 0.000 1.377 88 H HN 0.415 nan 8.280 nan 0.000 0.504 89 T N 0.083 114.654 114.554 0.028 0.000 2.737 89 T HA -0.124 4.226 4.350 -0.000 0.000 0.265 89 T C 1.657 176.248 174.700 -0.183 0.000 1.038 89 T CA 1.485 63.549 62.100 -0.061 0.000 1.144 89 T CB -0.466 68.349 68.868 -0.089 0.000 0.866 89 T HN 0.172 nan 8.240 nan 0.000 0.434 90 F N 0.469 120.306 119.950 -0.189 0.000 2.060 90 F HA 0.086 4.613 4.527 -0.000 0.000 0.295 90 F C 2.247 177.840 175.800 -0.345 0.000 1.120 90 F CA 0.400 58.163 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 -0.100 120.226 120.300 0.045 0.000 2.337 91 Y HA -0.049 4.501 4.550 -0.000 0.000 0.293 91 Y C 1.828 177.695 175.900 -0.056 0.000 1.123 91 Y CA 1.259 59.350 58.100 -0.015 0.000 1.201 91 Y CB -0.870 37.558 38.460 -0.054 0.000 1.011 91 Y HN 0.145 nan 8.280 nan 0.000 0.545 92 N N -1.274 117.417 118.700 -0.015 0.000 2.571 92 N HA -0.050 4.690 4.740 -0.000 0.000 0.195 92 N C 1.515 176.891 175.510 -0.222 0.000 1.040 92 N CA 0.406 53.365 53.050 -0.152 0.000 0.890 92 N CB 0.080 38.369 38.487 -0.330 0.000 1.233 92 N HN 0.011 nan 8.380 nan 0.000 0.435 93 E N 1.256 121.242 120.200 -0.358 0.000 2.015 93 E HA -0.012 4.338 4.350 -0.000 0.000 0.191 93 E C 1.800 178.340 176.600 -0.099 0.000 0.991 93 E CA 0.929 57.172 56.400 -0.262 0.000 0.802 93 E CB -0.082 29.433 29.700 -0.309 0.000 0.759 93 E HN 0.365 nan 8.360 nan 0.000 0.447 94 L N -0.279 120.906 121.223 -0.064 0.000 2.529 94 L HA 0.190 4.530 4.340 -0.000 0.000 0.223 94 L C 0.556 177.471 176.870 0.074 0.000 1.113 94 L CA -0.001 54.848 54.840 0.014 0.000 0.861 94 L CB -0.012 41.988 42.059 -0.099 0.000 1.012 94 L HN 0.060 nan 8.230 nan 0.000 0.461 95 R N -0.073 120.444 120.500 0.030 0.000 3.758 95 R HA -0.152 4.188 4.340 -0.000 0.000 0.299 95 R C -0.030 176.311 176.300 0.068 0.000 1.182 95 R CA 0.680 56.816 56.100 0.061 0.000 0.809 95 R CB -2.299 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 -2.986 116.934 119.914 0.011 0.000 2.973 96 V HA 0.843 4.963 4.120 -0.000 0.000 0.314 96 V C 0.654 176.693 176.094 -0.092 0.000 1.066 96 V CA -0.508 61.773 62.300 -0.031 0.000 1.021 96 V CB 1.887 33.580 31.823 -0.216 0.000 1.076 96 V HN 0.179 nan 8.190 nan 0.000 0.462 97 A N 3.293 126.108 122.820 -0.007 0.000 2.289 97 A HA 0.690 5.010 4.320 -0.000 0.000 0.298 97 A C -1.085 176.410 177.584 -0.149 0.000 1.208 97 A CA -1.577 50.436 52.037 -0.040 0.000 0.845 97 A CB 0.605 19.651 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 1.039 63.783 63.100 -0.593 0.000 0.800 98 P CB 0.202 31.166 31.700 -1.227 0.000 0.787 99 E N 1.068 121.197 120.200 -0.117 0.000 2.515 99 E HA -0.142 4.208 4.350 -0.000 0.000 0.201 99 E C 1.072 177.637 176.600 -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 0.507 nan 8.360 nan 0.000 0.540 100 E N 0.722 120.877 120.200 -0.075 0.000 2.812 100 E HA 0.063 4.413 4.350 -0.000 0.000 0.211 100 E C -0.535 175.852 176.600 -0.354 0.000 0.986 100 E CA -0.389 55.905 56.400 -0.176 0.000 1.119 100 E CB -0.122 29.468 29.700 -0.183 0.000 1.046 100 E HN 0.199 nan 8.360 nan 0.000 0.474 101 H N 1.498 120.465 119.070 -0.172 0.000 2.609 101 H HA 0.407 4.963 4.556 -0.000 0.000 0.344 101 H C -2.580 172.599 175.328 -0.249 0.000 1.040 101 H CA -1.718 54.224 56.048 -0.177 0.000 1.216 101 H CB 2.312 31.981 29.762 -0.155 0.000 1.529 101 H HN 0.035 nan 8.280 nan 0.000 0.519 102 P HA 0.072 nan 4.420 nan 0.000 0.271 102 P C -0.482 176.669 177.300 -0.249 0.000 1.216 102 P CA -0.102 62.703 63.100 -0.491 0.000 0.776 102 P CB 0.743 31.780 31.700 -1.106 0.000 0.881 103 T N 3.549 118.044 114.554 -0.099 0.000 2.833 103 T HA 0.414 4.764 4.350 -0.000 0.000 0.297 103 T C -0.387 174.490 174.700 0.295 0.000 1.015 103 T CA -0.436 61.699 62.100 0.058 0.000 0.963 103 T CB 0.218 69.040 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 0.629 4.969 4.340 -0.000 0.000 0.289 104 L C -1.041 175.888 176.870 0.098 0.000 1.044 104 L CA -0.539 54.457 54.840 0.261 0.000 0.807 104 L CB 0.320 42.434 42.059 0.091 0.000 1.192 104 L HN 0.562 nan 8.230 nan 0.000 0.425 105 L N 3.540 124.812 121.223 0.082 0.000 2.331 105 L HA 0.688 5.028 4.340 -0.000 0.000 0.268 105 L C 0.119 177.013 176.870 0.041 0.000 1.015 105 L CA -0.713 54.151 54.840 0.040 0.000 0.807 105 L CB 2.183 44.244 42.059 0.003 0.000 1.293 105 L HN 0.629 nan 8.230 nan 0.000 0.451 106 T N -2.148 112.441 114.554 0.059 0.000 2.908 106 T HA 0.647 4.997 4.350 -0.000 0.000 0.290 106 T C -0.725 174.011 174.700 0.060 0.000 1.034 106 T CA -0.812 61.313 62.100 0.042 0.000 1.010 106 T CB 2.194 71.086 68.868 0.040 0.000 1.068 106 T HN 0.742 nan 8.240 nan 0.000 0.481 107 E N 1.079 121.299 120.200 0.033 0.000 2.393 107 E HA 0.733 5.083 4.350 -0.000 0.000 0.265 107 E C -0.609 175.995 176.600 0.008 0.000 0.941 107 E CA -1.642 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 0.383 4.703 4.320 -0.000 0.000 0.273 108 A C -1.756 175.766 177.584 -0.103 0.000 1.091 108 A CA -1.359 50.652 52.037 -0.043 0.000 0.817 108 A CB -0.146 18.866 19.000 0.019 0.000 1.069 108 A HN 0.630 nan 8.150 nan 0.000 0.492 109 P HA -0.170 nan 4.420 nan 0.000 0.218 109 P C 0.223 177.452 177.300 -0.119 0.000 1.165 109 P CA 1.621 64.557 63.100 -0.273 0.000 0.922 109 P CB 0.031 31.354 31.700 -0.628 0.000 0.794 110 L N -2.411 118.787 121.223 -0.042 0.000 3.100 110 L HA 0.274 4.614 4.340 -0.000 0.000 0.259 110 L C 0.257 177.152 176.870 0.042 0.000 1.316 110 L CA -0.697 54.147 54.840 0.007 0.000 0.992 110 L CB -0.408 41.667 42.059 0.027 0.000 1.390 110 L HN -0.141 nan 8.230 nan 0.000 0.550 111 N N 2.291 121.017 118.700 0.042 0.000 2.440 111 N HA 0.084 4.824 4.740 -0.000 0.000 0.265 111 N C -2.309 173.257 175.510 0.093 0.000 1.239 111 N CA -1.020 52.076 53.050 0.076 0.000 0.909 111 N CB 0.593 39.128 38.487 0.080 0.000 1.066 111 N HN 0.000 nan 8.380 nan 0.000 0.474 112 P HA -0.009 nan 4.420 nan 0.000 0.261 112 P C 0.418 177.759 177.300 0.068 0.000 1.183 112 P CA 0.100 63.250 63.100 0.085 0.000 0.761 112 P CB 0.467 32.221 31.700 0.090 0.000 0.785 113 K N 2.952 123.368 120.400 0.026 0.000 2.144 113 K HA -0.277 4.043 4.320 -0.000 0.000 0.209 113 K C 1.802 178.246 176.600 -0.260 0.000 1.047 113 K CA 2.070 58.263 56.287 -0.157 0.000 0.927 113 K CB -0.567 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 1.554 124.302 122.820 -0.120 0.000 1.969 114 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 114 A C 1.720 179.281 177.584 -0.038 0.000 1.169 114 A CA 1.588 53.573 52.037 -0.087 0.000 0.635 114 A CB -0.357 18.620 19.000 -0.039 0.000 0.810 114 A HN 0.256 nan 8.150 nan 0.000 0.445 115 N N -0.451 118.296 118.700 0.079 0.000 2.171 115 N HA -0.091 4.649 4.740 -0.000 0.000 0.184 115 N C 1.804 177.432 175.510 0.197 0.000 1.021 115 N CA 1.327 54.517 53.050 0.233 0.000 0.854 115 N CB -0.399 38.331 38.487 0.404 0.000 0.994 115 N HN 0.556 nan 8.380 nan 0.000 0.426 116 R N 1.216 121.807 120.500 0.151 0.000 2.081 116 R HA -0.055 4.285 4.340 -0.000 0.000 0.235 116 R C 1.454 177.819 176.300 0.108 0.000 1.131 116 R CA 1.307 57.499 56.100 0.154 0.000 0.960 116 R CB 0.011 30.430 30.300 0.199 0.000 0.856 116 R HN 0.363 nan 8.270 nan 0.000 0.436 117 E N -0.039 120.189 120.200 0.047 0.000 2.110 117 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 117 E C 1.878 178.469 176.600 -0.015 0.000 0.988 117 E CA 1.056 57.477 56.400 0.034 0.000 0.804 117 E CB 0.039 29.727 29.700 -0.020 0.000 0.745 117 E HN 0.076 nan 8.360 nan 0.000 0.458 118 K N 1.602 121.928 120.400 -0.123 0.000 2.031 118 K HA -0.097 4.223 4.320 -0.000 0.000 0.205 118 K C 2.172 178.675 176.600 -0.162 0.000 1.049 118 K CA 1.378 57.478 56.287 -0.312 0.000 0.939 118 K CB -0.198 31.778 32.500 -0.874 0.000 0.717 118 K HN 0.165 nan 8.250 nan 0.000 0.438 119 M N -1.290 118.351 119.600 0.068 0.000 2.460 119 M HA -0.037 4.443 4.480 -0.000 0.000 0.263 119 M C 1.018 177.334 176.300 0.026 0.000 1.071 119 M CA 1.660 57.121 55.300 0.268 0.000 1.096 119 M CB -0.470 32.413 32.600 0.471 0.000 1.408 119 M HN -0.111 nan 8.290 nan 0.000 0.463 120 T N 0.664 115.209 114.554 -0.015 0.000 2.894 120 T HA -0.097 4.253 4.350 -0.000 0.000 0.258 120 T C 1.933 176.548 174.700 -0.141 0.000 1.043 120 T CA 1.293 63.325 62.100 -0.113 0.000 1.141 120 T CB -0.215 68.650 68.868 -0.005 0.000 0.873 120 T HN 0.452 nan 8.240 nan 0.000 0.449 121 Q N 0.976 120.758 119.800 -0.029 0.000 2.077 121 Q HA -0.119 4.221 4.340 -0.000 0.000 0.206 121 Q C 2.200 178.224 176.000 0.041 0.000 0.989 121 Q CA 1.645 57.477 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 0.045 120.650 120.570 0.058 0.000 2.500 122 I HA -0.236 3.934 4.170 -0.000 0.000 0.252 122 I C 2.443 178.644 176.117 0.141 0.000 1.142 122 I CA 0.399 61.776 61.300 0.130 0.000 1.451 122 I CB -0.198 37.995 38.000 0.322 0.000 1.093 122 I HN 0.184 nan 8.210 nan 0.000 0.430 123 M N -0.048 119.555 119.600 0.006 0.000 2.064 123 M HA -0.155 4.325 4.480 -0.000 0.000 0.260 123 M C 2.367 178.605 176.300 -0.103 0.000 1.073 123 M CA 2.095 57.349 55.300 -0.077 0.000 1.124 123 M CB -1.018 31.321 32.600 -0.435 0.000 1.326 123 M HN 0.115 nan 8.290 nan 0.000 0.410 124 F N 0.598 120.483 119.950 -0.109 0.000 2.163 124 F HA -0.093 4.434 4.527 -0.000 0.000 0.297 124 F C 2.416 178.208 175.800 -0.013 0.000 1.094 124 F CA 1.132 59.054 58.000 -0.129 0.000 1.290 124 F CB -0.709 38.035 39.000 -0.428 0.000 1.017 124 F HN 0.296 nan 8.300 nan 0.000 0.483 125 E N -1.038 119.273 120.200 0.186 0.000 2.250 125 E HA -0.067 4.283 4.350 -0.000 0.000 0.192 125 E C 1.940 178.584 176.600 0.072 0.000 0.986 125 E CA 1.451 57.949 56.400 0.163 0.000 0.849 125 E CB -0.067 29.738 29.700 0.176 0.000 0.797 125 E HN 0.428 nan 8.360 nan 0.000 0.482 126 T N -2.458 112.090 114.554 -0.010 0.000 2.990 126 T HA 0.089 4.438 4.350 -0.000 0.000 0.249 126 T C 1.285 175.851 174.700 -0.223 0.000 1.039 126 T CA -0.107 61.905 62.100 -0.147 0.000 1.036 126 T CB -0.095 68.602 68.868 -0.285 0.000 0.994 126 T HN -0.049 nan 8.240 nan 0.000 0.489 127 F N 1.847 121.856 119.950 0.099 0.000 2.717 127 F HA 0.399 4.926 4.527 -0.000 0.000 0.295 127 F C 1.085 176.868 175.800 -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 -0.003 0.000 1.112 127 F HN 0.200 nan 8.300 nan 0.000 0.594 128 N N 0.846 119.646 118.700 0.166 0.000 2.738 128 N HA -0.180 4.560 4.740 -0.000 0.000 0.249 128 N C -0.636 174.924 175.510 0.083 0.000 1.047 128 N CA 0.579 53.712 53.050 0.137 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 -2.046 117.887 119.914 0.031 0.000 2.881 129 V HA 0.422 4.542 4.120 -0.000 0.000 0.303 129 V C -0.486 175.647 176.094 0.065 0.000 1.070 129 V CA -0.609 61.648 62.300 -0.073 0.000 1.074 129 V CB 0.860 32.540 31.823 -0.238 0.000 1.012 129 V HN 0.131 nan 8.190 nan 0.000 0.482 130 P HA 0.036 nan 4.420 nan 0.000 0.215 130 P C 0.393 177.789 177.300 0.159 0.000 1.153 130 P CA 2.127 65.249 63.100 0.036 0.000 0.853 130 P CB 0.284 31.935 31.700 -0.081 0.000 0.788 131 A N -1.402 121.468 122.820 0.084 0.000 2.612 131 A HA 0.738 5.058 4.320 -0.000 0.000 0.293 131 A C -0.736 176.886 177.584 0.063 0.000 1.075 131 A CA -0.592 51.566 52.037 0.200 0.000 0.680 131 A CB 1.149 20.150 19.000 0.002 0.000 1.279 131 A HN 0.105 nan 8.150 nan 0.000 0.411 132 M N -0.453 119.322 119.600 0.291 0.000 3.079 132 M HA 0.931 5.411 4.480 -0.000 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 0.313 0.000 0.793 132 M CB 1.390 33.873 32.600 -0.196 0.000 1.690 132 M HN 1.188 nan 8.290 nan 0.000 0.451 133 Y N -0.830 119.627 120.300 0.261 0.000 2.457 133 Y HA 0.648 5.198 4.550 -0.000 0.000 0.322 133 Y C -2.364 173.581 175.900 0.075 0.000 1.218 133 Y CA -1.095 57.095 58.100 0.150 0.000 1.116 133 Y CB 1.677 40.181 38.460 0.073 0.000 1.335 133 Y HN 0.717 nan 8.280 nan 0.000 0.452 134 V N 5.705 125.377 119.914 -0.404 0.000 2.350 134 V HA 0.818 4.938 4.120 -0.000 0.000 0.285 134 V C 0.032 175.914 176.094 -0.352 0.000 1.014 134 V CA -0.207 61.954 62.300 -0.232 0.000 0.831 134 V CB 0.926 32.666 31.823 -0.138 0.000 1.000 134 V HN 0.901 nan 8.190 nan 0.000 0.433 135 A N 5.771 128.525 122.820 -0.110 0.000 2.293 135 A HA 0.831 5.151 4.320 -0.000 0.000 0.302 135 A C -0.328 177.229 177.584 -0.045 0.000 1.119 135 A CA -0.548 51.462 52.037 -0.045 0.000 0.823 135 A CB 0.539 19.575 19.000 0.061 0.000 1.097 135 A HN 0.757 nan 8.150 nan 0.000 0.491 136 I N 1.224 121.767 120.570 -0.046 0.000 2.472 136 I HA 0.061 4.231 4.170 -0.000 0.000 0.290 136 I C 1.432 177.525 176.117 -0.040 0.000 1.016 136 I CA 0.011 61.280 61.300 -0.051 0.000 1.348 136 I CB 1.324 39.281 38.000 -0.071 0.000 1.417 136 I HN 0.902 nan 8.210 nan 0.000 0.521 137 Q N 4.204 123.979 119.800 -0.042 0.000 1.993 137 Q HA -0.220 4.120 4.340 -0.000 0.000 0.202 137 Q C 2.231 178.219 176.000 -0.020 0.000 0.984 137 Q CA 2.003 57.794 55.803 -0.020 0.000 0.837 137 Q CB -0.273 28.458 28.738 -0.013 0.000 0.902 137 Q HN 0.897 nan 8.270 nan 0.000 0.423 138 A N 0.442 123.233 122.820 -0.048 0.000 1.997 138 A HA -0.196 4.124 4.320 -0.000 0.000 0.221 138 A C 2.331 179.906 177.584 -0.015 0.000 1.172 138 A CA 1.663 53.679 52.037 -0.034 0.000 0.645 138 A CB -0.836 18.125 19.000 -0.064 0.000 0.813 138 A HN 0.244 nan 8.150 nan 0.000 0.454 139 V N -0.216 119.683 119.914 -0.025 0.000 2.427 139 V HA -0.225 3.895 4.120 -0.000 0.000 0.248 139 V C 2.474 178.590 176.094 0.037 0.000 1.051 139 V CA 1.873 64.169 62.300 -0.007 0.000 1.048 139 V CB -0.654 31.151 31.823 -0.031 0.000 0.666 139 V HN 0.591 nan 8.190 nan 0.000 0.456 140 L N -0.685 120.559 121.223 0.034 0.000 2.156 140 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 140 L C 2.595 179.518 176.870 0.088 0.000 1.095 140 L CA 1.097 55.982 54.840 0.075 0.000 0.770 140 L CB -0.562 41.513 42.059 0.026 0.000 0.914 140 L HN 0.252 nan 8.230 nan 0.000 0.439 141 S N 0.204 115.937 115.700 0.054 0.000 2.368 141 S HA -0.163 4.307 4.470 -0.000 0.000 0.225 141 S C 1.890 176.514 174.600 0.039 0.000 1.030 141 S CA 1.187 59.414 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 0.544 121.796 121.223 0.049 0.000 2.012 142 L HA -0.108 4.232 4.340 -0.000 0.000 0.210 142 L C 2.073 178.977 176.870 0.056 0.000 1.073 142 L CA 1.789 56.657 54.840 0.045 0.000 0.748 142 L CB -0.751 41.336 42.059 0.046 0.000 0.891 142 L HN 0.402 nan 8.230 nan 0.000 0.431 143 Y N 0.025 120.305 120.300 -0.034 0.000 2.242 143 Y HA -0.146 4.404 4.550 -0.000 0.000 0.291 143 Y C 2.287 178.164 175.900 -0.037 0.000 1.137 143 Y CA 1.280 59.355 58.100 -0.040 0.000 1.181 143 Y CB -0.586 37.843 38.460 -0.052 0.000 0.989 143 Y HN 0.217 nan 8.280 nan 0.000 0.527 144 A N -0.742 121.964 122.820 -0.191 0.000 2.125 144 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 144 A C 2.121 179.607 177.584 -0.163 0.000 1.156 144 A CA 1.467 53.376 52.037 -0.213 0.000 0.671 144 A CB -1.028 17.938 19.000 -0.057 0.000 0.794 144 A HN 0.483 nan 8.150 nan 0.000 0.459 145 S N -1.823 113.808 115.700 -0.114 0.000 2.622 145 S HA 0.423 4.893 4.470 -0.000 0.000 0.236 145 S C 1.333 175.876 174.600 -0.096 0.000 0.956 145 S CA 0.889 59.041 58.200 -0.079 0.000 0.971 145 S CB -0.542 62.636 63.200 -0.036 0.000 0.782 145 S HN 1.790 nan 8.310 nan 0.000 0.468 146 G N 2.386 111.082 108.800 -0.174 0.000 2.498 146 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.229 146 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.229 146 G C 0.348 175.193 174.900 -0.091 0.000 1.156 146 G CA 0.175 45.178 45.100 -0.161 0.000 0.680 146 G HN 0.930 nan 8.290 nan 0.000 0.512 147 R N 0.435 120.913 120.500 -0.036 0.000 2.574 147 R HA 0.667 5.007 4.340 -0.000 0.000 0.266 147 R C 1.117 177.451 176.300 0.056 0.000 1.157 147 R CA 0.598 56.701 56.100 0.006 0.000 1.187 147 R CB 0.349 30.645 30.300 -0.007 0.000 1.179 147 R HN 0.499 nan 8.270 nan 0.000 0.600 148 T N -3.824 110.740 114.554 0.017 0.000 2.975 148 T HA 0.166 4.516 4.350 -0.000 0.000 0.261 148 T C 0.022 174.683 174.700 -0.066 0.000 0.984 148 T CA -0.191 61.909 62.100 0.000 0.000 0.911 148 T CB 0.395 69.250 68.868 -0.022 0.000 1.127 148 T HN 0.576 nan 8.240 nan 0.000 0.514 149 T N 1.118 115.622 114.554 -0.085 0.000 2.886 149 T HA 0.750 5.100 4.350 -0.000 0.000 0.292 149 T C -0.140 174.541 174.700 -0.032 0.000 1.012 149 T CA -0.334 61.706 62.100 -0.100 0.000 0.982 149 T CB 1.833 70.579 68.868 -0.203 0.000 1.018 149 T HN 0.657 nan 8.240 nan 0.000 0.451 150 G N 1.200 109.994 108.800 -0.009 0.000 2.315 150 G HA2 0.487 4.447 3.960 -0.000 0.000 0.294 150 G HA3 0.487 4.447 3.960 -0.000 0.000 0.294 150 G C -2.198 172.695 174.900 -0.010 0.000 1.300 150 G CA -0.764 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 0.436 120.996 120.570 -0.017 0.000 2.466 151 I HA 0.653 4.823 4.170 -0.000 0.000 0.289 151 I C -0.831 175.278 176.117 -0.013 0.000 1.026 151 I CA -1.063 60.219 61.300 -0.031 0.000 1.078 151 I CB 1.790 39.753 38.000 -0.061 0.000 1.249 151 I HN 0.342 nan 8.210 nan 0.000 0.429 152 V N 7.883 127.789 119.914 -0.013 0.000 2.407 152 V HA 0.271 4.391 4.120 -0.000 0.000 0.278 152 V C -0.111 175.990 176.094 0.011 0.000 1.037 152 V CA -0.581 61.719 62.300 0.001 0.000 0.900 152 V CB 1.488 33.309 31.823 -0.003 0.000 0.983 152 V HN 0.570 nan 8.190 nan 0.000 0.459 153 L N 4.915 126.151 121.223 0.023 0.000 2.255 153 L HA 0.585 4.925 4.340 -0.000 0.000 0.289 153 L C -0.507 176.383 176.870 0.033 0.000 1.046 153 L CA 0.268 55.127 54.840 0.032 0.000 0.816 153 L CB 0.914 42.996 42.059 0.039 0.000 1.197 153 L HN 0.628 nan 8.230 nan 0.000 0.427 154 D N 2.897 123.328 120.400 0.051 0.000 2.308 154 D HA 0.503 5.143 4.640 -0.000 0.000 0.242 154 D C -1.421 174.913 176.300 0.058 0.000 1.059 154 D CA 0.020 54.052 54.000 0.053 0.000 0.830 154 D CB 1.863 42.700 40.800 0.062 0.000 1.161 154 D HN 0.424 nan 8.370 nan 0.000 0.494 155 S N 1.943 117.660 115.700 0.029 0.000 2.750 155 S HA 0.683 5.153 4.470 -0.000 0.000 0.276 155 S C 0.002 174.602 174.600 -0.001 0.000 1.165 155 S CA -0.383 57.824 58.200 0.011 0.000 1.047 155 S CB 0.739 63.935 63.200 -0.006 0.000 1.056 155 S HN 0.550 nan 8.310 nan 0.000 0.481 156 G N 2.689 111.496 108.800 0.011 0.000 3.387 156 G HA2 0.264 4.224 3.960 -0.000 0.000 0.194 156 G HA3 0.264 4.224 3.960 -0.000 0.000 0.194 156 G C 0.247 175.147 174.900 0.001 0.000 1.417 156 G CA 0.123 45.224 45.100 0.002 0.000 0.777 156 G HN 0.588 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 4.801 4.640 -0.000 0.000 0.224 157 D C 2.201 178.496 176.300 -0.008 0.000 0.967 157 D CA 1.333 55.332 54.000 -0.002 0.000 0.896 157 D CB 0.165 40.965 40.800 0.001 0.000 1.028 157 D HN 0.363 nan 8.370 nan 0.000 0.493 158 G N -0.500 108.303 108.800 0.004 0.000 2.743 158 G HA2 0.271 4.231 3.960 -0.000 0.000 0.206 158 G HA3 0.271 4.231 3.960 -0.000 0.000 0.206 158 G C 0.086 175.106 174.900 0.200 0.000 1.115 158 G CA 0.386 45.509 45.100 0.037 0.000 0.782 158 G HN 0.211 nan 8.290 nan 0.000 0.524 159 V N -1.440 118.538 119.914 0.105 0.000 2.914 159 V HA 0.788 4.908 4.120 -0.000 0.000 0.314 159 V C -0.599 175.465 176.094 -0.051 0.000 1.084 159 V CA -0.818 61.480 62.300 -0.003 0.000 0.963 159 V CB 1.467 33.262 31.823 -0.047 0.000 1.025 159 V HN -0.076 nan 8.190 nan 0.000 0.432 160 T N 1.495 115.950 114.554 -0.165 0.000 2.885 160 T HA 0.756 5.106 4.350 -0.000 0.000 0.285 160 T C -1.039 173.514 174.700 -0.244 0.000 1.019 160 T CA -0.243 61.782 62.100 -0.125 0.000 1.010 160 T CB 1.185 69.989 68.868 -0.107 0.000 1.022 160 T HN 0.948 nan 8.240 nan 0.000 0.466 161 H N 0.668 119.717 119.070 -0.035 0.000 3.008 161 H HA 0.513 5.069 4.556 -0.000 0.000 0.354 161 H C -0.984 174.321 175.328 -0.038 0.000 1.252 161 H CA -0.889 55.135 56.048 -0.039 0.000 1.117 161 H CB 1.496 31.238 29.762 -0.033 0.000 1.857 161 H HN 0.481 nan 8.280 nan 0.000 0.547 162 N N 0.592 119.364 118.700 0.121 0.000 2.448 162 N HA 0.443 5.183 4.740 -0.000 0.000 0.279 162 N C -1.688 173.821 175.510 -0.001 0.000 1.025 162 N CA -0.500 52.571 53.050 0.034 0.000 0.898 162 N CB 2.342 40.830 38.487 0.001 0.000 1.303 162 N HN 0.124 nan 8.380 nan 0.000 0.495 163 V N 3.150 123.044 119.914 -0.033 0.000 2.357 163 V HA 0.459 4.579 4.120 -0.000 0.000 0.281 163 V C -2.363 173.680 176.094 -0.085 0.000 1.015 163 V CA -1.778 60.472 62.300 -0.083 0.000 0.827 163 V CB 1.473 33.229 31.823 -0.112 0.000 1.018 163 V HN 0.526 nan 8.190 nan 0.000 0.432 164 P HA 0.426 nan 4.420 nan 0.000 0.276 164 P C -0.663 176.586 177.300 -0.085 0.000 1.243 164 P CA 0.072 63.121 63.100 -0.086 0.000 0.768 164 P CB 0.680 32.318 31.700 -0.103 0.000 0.856 165 I N 3.896 124.444 120.570 -0.036 0.000 2.465 165 I HA 0.368 4.538 4.170 -0.000 0.000 0.291 165 I C -0.811 175.343 176.117 0.063 0.000 1.014 165 I CA -0.871 60.417 61.300 -0.020 0.000 1.093 165 I CB 1.624 39.604 38.000 -0.034 0.000 1.267 165 I HN 0.294 nan 8.210 nan 0.000 0.431 166 Y N 5.554 125.863 120.300 0.015 0.000 2.326 166 Y HA 0.289 4.839 4.550 -0.000 0.000 0.331 166 Y C 0.361 176.315 175.900 0.089 0.000 0.962 166 Y CA -0.599 57.536 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 4.267 124.211 120.200 -0.428 0.000 2.450 167 E HA -0.286 4.064 4.350 -0.000 0.000 0.244 167 E C 1.127 177.714 176.600 -0.020 0.000 1.226 167 E CA 1.577 57.844 56.400 -0.222 0.000 0.720 167 E CB -1.386 28.179 29.700 -0.224 0.000 1.254 167 E HN 1.230 nan 8.360 nan 0.000 0.399 168 G N -0.633 108.170 108.800 0.004 0.000 2.232 168 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.226 168 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.226 168 G C -0.125 174.832 174.900 0.095 0.000 0.996 168 G CA 0.098 45.217 45.100 0.032 0.000 0.626 168 G HN 0.361 nan 8.290 nan 0.000 0.509 169 Y N 2.772 123.087 120.300 0.026 0.000 2.425 169 Y HA 0.677 5.227 4.550 -0.000 0.000 0.347 169 Y C 0.557 176.478 175.900 0.035 0.000 0.976 169 Y CA -0.738 57.383 58.100 0.035 0.000 1.190 169 Y CB 0.455 38.952 38.460 0.062 0.000 1.136 169 Y HN 0.680 nan 8.280 nan 0.000 0.517 170 A N 7.035 129.617 122.820 -0.397 0.000 2.511 170 A HA 0.282 4.602 4.320 -0.000 0.000 0.242 170 A C -0.534 176.599 177.584 -0.752 0.000 1.069 170 A CA -0.349 51.437 52.037 -0.419 0.000 0.763 170 A CB -0.193 18.640 19.000 -0.279 0.000 1.001 170 A HN 0.906 nan 8.150 nan 0.000 0.498 171 L N 5.907 126.822 121.223 -0.514 0.000 2.328 171 L HA 0.221 4.561 4.340 -0.000 0.000 0.280 171 L C -1.019 175.506 176.870 -0.574 0.000 1.111 171 L CA -1.539 52.975 54.840 -0.543 0.000 0.909 171 L CB 0.920 42.775 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 0.987 178.148 177.300 -0.232 0.000 1.158 172 P CA 1.807 64.775 63.100 -0.219 0.000 0.895 172 P CB -0.220 31.474 31.700 -0.009 0.000 0.792 173 H N -1.723 117.334 119.070 -0.022 0.000 2.553 173 H HA 0.466 5.022 4.556 -0.000 0.000 0.269 173 H C 1.196 176.509 175.328 -0.024 0.000 1.011 173 H CA 0.826 56.867 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 0.977 123.547 122.820 -0.418 0.000 2.456 174 A HA 0.274 4.594 4.320 -0.000 0.000 0.237 174 A C 0.869 178.368 177.584 -0.142 0.000 1.217 174 A CA -0.484 51.428 52.037 -0.209 0.000 0.962 174 A CB 0.296 19.155 19.000 -0.235 0.000 1.079 174 A HN 0.179 nan 8.150 nan 0.000 0.536 175 I N 2.338 122.819 120.570 -0.148 0.000 2.683 175 I HA 0.064 4.234 4.170 -0.000 0.000 0.286 175 I C -0.094 176.016 176.117 -0.012 0.000 1.175 175 I CA 0.774 62.030 61.300 -0.072 0.000 1.429 175 I CB 0.554 38.510 38.000 -0.073 0.000 1.371 175 I HN 0.259 nan 8.210 nan 0.000 0.569 176 M N 7.009 126.624 119.600 0.024 0.000 2.464 176 M HA 0.474 4.954 4.480 -0.000 0.000 0.308 176 M C -0.588 175.721 176.300 0.015 0.000 1.127 176 M CA -0.585 54.719 55.300 0.007 0.000 0.913 176 M CB 2.249 34.835 32.600 -0.023 0.000 1.689 176 M HN 0.536 nan 8.290 nan 0.000 0.445 177 R N 2.373 122.828 120.500 -0.076 0.000 2.534 177 R HA 0.730 5.070 4.340 -0.000 0.000 0.301 177 R C -2.105 174.052 176.300 -0.239 0.000 0.961 177 R CA -0.688 55.242 56.100 -0.282 0.000 0.871 177 R CB 1.667 31.805 30.300 -0.269 0.000 1.170 177 R HN 0.642 nan 8.270 nan 0.000 0.446 178 L N 4.257 125.314 121.223 -0.276 0.000 2.372 178 L HA 0.386 4.725 4.340 -0.000 0.000 0.273 178 L C -1.193 175.532 176.870 -0.243 0.000 0.989 178 L CA -0.315 54.400 54.840 -0.208 0.000 0.841 178 L CB 1.744 43.709 42.059 -0.156 0.000 1.225 178 L HN 0.640 nan 8.230 nan 0.000 0.414 179 D N 5.837 126.072 120.400 -0.274 0.000 2.767 179 D HA 0.292 4.932 4.640 -0.000 0.000 0.231 179 D C -0.686 175.511 176.300 -0.171 0.000 1.105 179 D CA 0.483 54.279 54.000 -0.339 0.000 1.024 179 D CB -0.403 40.058 40.800 -0.565 0.000 1.123 179 D HN 0.380 nan 8.370 nan 0.000 0.470 180 L N -1.683 119.470 121.223 -0.117 0.000 2.528 180 L HA 0.865 5.205 4.340 -0.000 0.000 0.267 180 L C -0.942 175.894 176.870 -0.056 0.000 0.961 180 L CA -0.953 53.843 54.840 -0.073 0.000 0.866 180 L CB 1.572 43.572 42.059 -0.098 0.000 1.248 180 L HN -0.059 nan 8.230 nan 0.000 0.404 181 A N 2.575 125.384 122.820 -0.018 0.000 3.005 181 A HA 0.828 5.148 4.320 -0.000 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 0.036 19.039 19.000 0.006 0.000 1.387 181 A HN 1.095 nan 8.150 nan 0.000 0.592 182 G N -0.512 108.308 108.800 0.034 0.000 2.462 182 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.220 182 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.220 182 G C 1.438 176.362 174.900 0.039 0.000 1.121 182 G CA 1.367 46.501 45.100 0.057 0.000 0.758 182 G HN 0.714 nan 8.290 nan 0.000 0.559 183 R N 0.417 120.921 120.500 0.007 0.000 2.062 183 R HA -0.062 4.278 4.340 -0.000 0.000 0.231 183 R C 2.201 178.498 176.300 -0.004 0.000 1.136 183 R CA 1.838 57.927 56.100 -0.018 0.000 0.948 183 R CB -0.336 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 0.447 120.849 120.400 0.003 0.000 2.123 184 D HA -0.187 4.453 4.640 -0.000 0.000 0.196 184 D C 1.733 178.064 176.300 0.052 0.000 0.992 184 D CA 1.070 55.079 54.000 0.016 0.000 0.833 184 D CB -0.091 40.709 40.800 -0.001 0.000 0.954 184 D HN 0.129 nan 8.370 nan 0.000 0.455 185 L N 0.317 121.576 121.223 0.060 0.000 2.201 185 L HA -0.084 4.256 4.340 -0.000 0.000 0.212 185 L C 2.264 179.202 176.870 0.113 0.000 1.105 185 L CA 1.538 56.442 54.840 0.106 0.000 0.775 185 L CB -0.766 41.367 42.059 0.124 0.000 0.913 185 L HN 0.053 nan 8.230 nan 0.000 0.440 186 T N -1.413 113.178 114.554 0.062 0.000 2.942 186 T HA -0.097 4.253 4.350 -0.000 0.000 0.265 186 T C 1.293 175.984 174.700 -0.014 0.000 1.062 186 T CA 1.179 63.284 62.100 0.009 0.000 1.139 186 T CB -0.096 68.765 68.868 -0.011 0.000 0.883 186 T HN 0.253 nan 8.240 nan 0.000 0.468 187 D N -0.022 120.390 120.400 0.020 0.000 2.277 187 D HA 0.019 4.659 4.640 -0.000 0.000 0.208 187 D C 1.437 177.767 176.300 0.049 0.000 0.962 187 D CA 0.430 54.438 54.000 0.013 0.000 0.865 187 D CB -0.170 40.642 40.800 0.019 0.000 0.939 187 D HN 0.411 nan 8.370 nan 0.000 0.510 188 Y N 0.999 121.282 120.300 -0.028 0.000 2.286 188 Y HA -0.032 4.518 4.550 -0.000 0.000 0.293 188 Y C 1.909 177.791 175.900 -0.029 0.000 1.124 188 Y CA 0.659 58.750 58.100 -0.015 0.000 1.178 188 Y CB -0.321 38.142 38.460 0.005 0.000 1.010 188 Y HN -0.062 nan 8.280 nan 0.000 0.536 189 L N 0.253 121.387 121.223 -0.149 0.000 2.046 189 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 189 L C 2.322 179.035 176.870 -0.263 0.000 1.077 189 L CA 2.224 56.915 54.840 -0.249 0.000 0.747 189 L CB -1.076 40.897 42.059 -0.143 0.000 0.896 189 L HN 0.396 nan 8.230 nan 0.000 0.432 190 M N 0.331 119.799 119.600 -0.221 0.000 2.151 190 M HA -0.300 4.180 4.480 -0.000 0.000 0.256 190 M C 2.203 178.446 176.300 -0.096 0.000 1.072 190 M CA 2.778 57.946 55.300 -0.220 0.000 1.090 190 M CB -0.495 32.016 32.600 -0.149 0.000 1.294 190 M HN 0.501 nan 8.290 nan 0.000 0.415 191 K N 0.540 120.874 120.400 -0.110 0.000 2.001 191 K HA -0.094 4.226 4.320 -0.000 0.000 0.208 191 K C 1.671 178.186 176.600 -0.141 0.000 1.048 191 K CA 2.280 58.518 56.287 -0.082 0.000 0.932 191 K CB -1.612 30.843 32.500 -0.074 0.000 0.715 191 K HN 0.654 nan 8.250 nan 0.000 0.437 192 I N -1.326 119.055 120.570 -0.315 0.000 2.850 192 I HA -0.053 4.117 4.170 -0.000 0.000 0.266 192 I C 1.655 177.711 176.117 -0.103 0.000 1.257 192 I CA 0.816 61.955 61.300 -0.269 0.000 1.465 192 I CB -0.226 37.514 38.000 -0.433 0.000 1.091 192 I HN 0.095 nan 8.210 nan 0.000 0.467 193 L N 1.453 122.671 121.223 -0.008 0.000 2.357 193 L HA 0.025 4.365 4.340 -0.000 0.000 0.211 193 L C 2.639 179.765 176.870 0.426 0.000 1.075 193 L CA 2.028 57.000 54.840 0.220 0.000 0.830 193 L CB -0.519 41.625 42.059 0.141 0.000 0.996 193 L HN 0.453 nan 8.230 nan 0.000 0.467 194 T N -3.650 111.102 114.554 0.330 0.000 2.904 194 T HA -0.186 4.164 4.350 -0.000 0.000 0.267 194 T C 1.706 176.438 174.700 0.054 0.000 1.059 194 T CA 1.271 63.511 62.100 0.233 0.000 1.137 194 T CB -0.380 68.595 68.868 0.177 0.000 0.879 194 T HN 0.418 nan 8.240 nan 0.000 0.467 195 E N 0.627 120.836 120.200 0.015 0.000 2.204 195 E HA -0.107 4.243 4.350 -0.000 0.000 0.194 195 E C 2.316 178.866 176.600 -0.083 0.000 0.989 195 E CA 0.252 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 0.229 120.684 120.500 -0.076 0.000 2.339 196 R HA -0.041 4.299 4.340 -0.000 0.000 0.199 196 R C 0.212 176.281 176.300 -0.386 0.000 1.018 196 R CA 0.959 56.961 56.100 -0.164 0.000 1.036 196 R CB -0.241 30.031 30.300 -0.045 0.000 0.899 196 R HN 0.286 nan 8.270 nan 0.000 0.473 197 G N 0.441 109.037 108.800 -0.340 0.000 2.683 197 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.234 197 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.234 197 G C -0.961 173.613 174.900 -0.543 0.000 1.135 197 G CA -0.352 44.520 45.100 -0.379 0.000 0.975 197 G HN 0.231 nan 8.290 nan 0.000 0.511 198 Y N -0.809 119.423 120.300 -0.113 0.000 2.715 198 Y HA 0.837 5.387 4.550 -0.000 0.000 0.331 198 Y C 0.304 175.996 175.900 -0.347 0.000 1.197 198 Y CA -1.305 56.641 58.100 -0.258 0.000 1.079 198 Y CB 1.959 40.207 38.460 -0.353 0.000 1.298 198 Y HN 0.338 nan 8.280 nan 0.000 0.477 199 S N 0.783 116.244 115.700 -0.399 0.000 2.720 199 S HA 0.588 5.058 4.470 -0.000 0.000 0.278 199 S C -1.996 172.207 174.600 -0.660 0.000 1.172 199 S CA -0.513 57.446 58.200 -0.401 0.000 1.019 199 S CB -0.033 63.063 63.200 -0.174 0.000 1.049 199 S HN 0.387 nan 8.310 nan 0.000 0.483 200 F N 4.416 124.377 119.950 0.019 0.000 2.307 200 F HA 0.303 4.830 4.527 -0.000 0.000 0.369 200 F C 1.168 176.969 175.800 0.000 0.000 1.076 200 F CA -0.659 57.338 58.000 -0.005 0.000 1.149 200 F CB 0.655 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 0.090 4.210 4.120 -0.000 0.000 0.236 201 V C 1.143 177.266 176.094 0.047 0.000 1.062 201 V CA 0.686 63.009 62.300 0.037 0.000 1.081 201 V CB -0.908 30.911 31.823 -0.007 0.000 0.751 201 V HN 0.537 nan 8.190 nan 0.000 0.484 202 T N -2.262 112.317 114.554 0.041 0.000 2.788 202 T HA 0.158 4.508 4.350 -0.000 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 69.903 68.868 0.026 0.000 1.012 202 T HN 0.298 nan 8.240 nan 0.000 0.530 203 T N -0.154 114.421 114.554 0.036 0.000 2.962 203 T HA 0.045 4.395 4.350 -0.000 0.000 0.270 203 T C 1.938 176.660 174.700 0.037 0.000 1.088 203 T CA 1.029 63.150 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 0.458 123.302 122.820 0.040 0.000 2.206 204 A HA 0.089 4.409 4.320 -0.000 0.000 0.211 204 A C 2.115 179.742 177.584 0.072 0.000 1.158 204 A CA 0.641 52.705 52.037 0.046 0.000 0.761 204 A CB -0.092 18.932 19.000 0.039 0.000 0.801 204 A HN 0.469 nan 8.150 nan 0.000 0.473 205 E N -0.135 120.125 120.200 0.099 0.000 2.110 205 E HA -0.054 4.296 4.350 -0.000 0.000 0.193 205 E C 2.033 178.729 176.600 0.160 0.000 0.950 205 E CA 0.890 57.403 56.400 0.188 0.000 0.840 205 E CB -0.558 29.276 29.700 0.223 0.000 0.809 205 E HN 0.564 nan 8.360 nan 0.000 0.465 206 R N 2.216 122.780 120.500 0.106 0.000 2.136 206 R HA -0.232 4.108 4.340 -0.000 0.000 0.242 206 R C 2.071 178.345 176.300 -0.042 0.000 1.131 206 R CA 2.435 58.548 56.100 0.023 0.000 0.937 206 R CB -0.651 29.669 30.300 0.032 0.000 0.863 206 R HN 0.203 nan 8.270 nan 0.000 0.435 207 E N -0.469 119.724 120.200 -0.011 0.000 2.085 207 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 207 E C 1.976 178.550 176.600 -0.043 0.000 0.994 207 E CA 1.568 57.958 56.400 -0.018 0.000 0.801 207 E CB -0.232 29.472 29.700 0.007 0.000 0.743 207 E HN 0.564 nan 8.360 nan 0.000 0.453 208 I N 0.096 120.641 120.570 -0.041 0.000 3.001 208 I HA -0.133 4.037 4.170 -0.000 0.000 0.268 208 I C 1.999 177.986 176.117 -0.217 0.000 1.267 208 I CA 0.193 61.450 61.300 -0.071 0.000 1.472 208 I CB 0.198 38.210 38.000 0.020 0.000 1.089 208 I HN 0.098 nan 8.210 nan 0.000 0.468 209 V N 1.069 120.812 119.914 -0.285 0.000 2.490 209 V HA -0.268 3.852 4.120 -0.000 0.000 0.250 209 V C 2.565 178.504 176.094 -0.259 0.000 1.061 209 V CA 2.019 64.071 62.300 -0.413 0.000 1.064 209 V CB -0.578 30.905 31.823 -0.567 0.000 0.670 209 V HN 0.484 nan 8.190 nan 0.000 0.461 210 R N -0.361 120.040 120.500 -0.164 0.000 2.092 210 R HA -0.169 4.171 4.340 -0.000 0.000 0.231 210 R C 2.145 178.401 176.300 -0.073 0.000 1.119 210 R CA 1.839 57.886 56.100 -0.088 0.000 0.970 210 R CB -0.464 29.806 30.300 -0.050 0.000 0.864 210 R HN 0.650 nan 8.270 nan 0.000 0.440 211 D N 0.140 120.483 120.400 -0.094 0.000 2.277 211 D HA -0.075 4.565 4.640 -0.000 0.000 0.208 211 D C 1.846 178.069 176.300 -0.127 0.000 0.962 211 D CA 0.521 54.489 54.000 -0.054 0.000 0.865 211 D CB 0.182 40.989 40.800 0.013 0.000 0.939 211 D HN 0.309 nan 8.370 nan 0.000 0.510 212 I N 0.738 121.121 120.570 -0.312 0.000 2.162 212 I HA -0.213 3.957 4.170 -0.000 0.000 0.238 212 I C 2.694 178.741 176.117 -0.115 0.000 1.076 212 I CA 0.742 61.820 61.300 -0.370 0.000 1.353 212 I CB -0.237 37.471 38.000 -0.486 0.000 1.063 212 I HN -0.071 nan 8.210 nan 0.000 0.408 213 K N 1.198 121.555 120.400 -0.072 0.000 2.034 213 K HA -0.286 4.034 4.320 -0.000 0.000 0.214 213 K C 1.940 178.629 176.600 0.149 0.000 1.051 213 K CA 2.181 58.503 56.287 0.059 0.000 0.931 213 K CB -0.121 32.419 32.500 0.066 0.000 0.715 213 K HN 0.351 nan 8.250 nan 0.000 0.446 214 E N 0.156 120.408 120.200 0.085 0.000 2.031 214 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 214 E C 2.203 178.872 176.600 0.115 0.000 0.994 214 E CA 1.516 57.964 56.400 0.080 0.000 0.800 214 E CB 0.020 29.737 29.700 0.027 0.000 0.752 214 E HN 0.318 nan 8.360 nan 0.000 0.447 215 K N 0.358 120.825 120.400 0.111 0.000 2.025 215 K HA -0.049 4.271 4.320 -0.000 0.000 0.207 215 K C 2.143 178.859 176.600 0.194 0.000 1.049 215 K CA 0.971 57.348 56.287 0.150 0.000 0.933 215 K CB 0.027 32.636 32.500 0.181 0.000 0.714 215 K HN 0.123 nan 8.250 nan 0.000 0.438 216 L N 0.253 121.574 121.223 0.164 0.000 2.513 216 L HA 0.103 4.443 4.340 -0.000 0.000 0.222 216 L C 0.847 177.836 176.870 0.197 0.000 1.096 216 L CA -0.422 54.502 54.840 0.140 0.000 0.857 216 L CB 0.270 42.363 42.059 0.057 0.000 1.026 216 L HN 0.104 nan 8.230 nan 0.000 0.469 217 C N 0.606 120.074 119.300 0.279 0.000 2.644 217 C HA 0.269 4.729 4.460 -0.000 0.000 0.417 217 C C -0.008 175.384 174.990 0.671 0.000 1.304 217 C CA -0.135 59.106 59.018 0.372 0.000 2.035 217 C CB -0.391 27.510 27.740 0.268 0.000 2.673 217 C HN 0.139 nan 8.230 nan 0.000 0.602 218 Y N 0.622 121.050 120.300 0.214 0.000 2.536 218 Y HA 0.585 5.135 4.550 -0.000 0.000 0.347 218 Y C -0.063 175.990 175.900 0.255 0.000 1.000 218 Y CA -1.125 57.113 58.100 0.229 0.000 1.051 218 Y CB 1.481 40.076 38.460 0.224 0.000 1.259 218 Y HN 0.313 nan 8.280 nan 0.000 0.468 219 V N 2.719 122.770 119.914 0.227 0.000 2.349 219 V HA 0.669 4.789 4.120 -0.000 0.000 0.284 219 V C -0.087 175.831 176.094 -0.294 0.000 1.014 219 V CA -1.060 61.327 62.300 0.144 0.000 0.826 219 V CB 0.865 32.814 31.823 0.209 0.000 1.009 219 V HN 0.865 nan 8.190 nan 0.000 0.431 220 A N 6.048 128.382 122.820 -0.809 0.000 2.354 220 A HA 0.805 5.125 4.320 -0.000 0.000 0.269 220 A C -0.140 176.741 177.584 -1.171 0.000 1.109 220 A CA -0.427 51.072 52.037 -0.896 0.000 0.800 220 A CB 0.447 18.958 19.000 -0.816 0.000 1.045 220 A HN 0.977 nan 8.150 nan 0.000 0.489 221 L N -0.104 120.754 121.223 -0.608 0.000 2.292 221 L HA 0.649 4.989 4.340 -0.000 0.000 0.284 221 L C -0.030 176.620 176.870 -0.366 0.000 1.065 221 L CA -0.578 53.991 54.840 -0.451 0.000 0.806 221 L CB 0.601 42.490 42.059 -0.283 0.000 1.175 221 L HN 0.725 nan 8.230 nan 0.000 0.431 222 D N 1.784 122.009 120.400 -0.292 0.000 3.133 222 D HA -0.258 4.382 4.640 -0.000 0.000 0.239 222 D C 0.139 176.350 176.300 -0.148 0.000 1.136 222 D CA 0.558 54.456 54.000 -0.170 0.000 0.898 222 D CB -0.643 40.078 40.800 -0.132 0.000 0.959 222 D HN 0.604 nan 8.370 nan 0.000 0.415 223 F N 0.699 120.545 119.950 -0.174 0.000 2.502 223 F HA 0.034 4.561 4.527 -0.000 0.000 0.298 223 F C 2.243 178.000 175.800 -0.073 0.000 1.111 223 F CA 1.363 59.258 58.000 -0.175 0.000 1.445 223 F CB -0.081 38.884 39.000 -0.058 0.000 1.081 223 F HN 0.504 nan 8.300 nan 0.000 0.558 224 E N 0.370 120.641 120.200 0.117 0.000 2.001 224 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 224 E C 0.818 177.452 176.600 0.057 0.000 1.002 224 E CA 1.255 57.704 56.400 0.082 0.000 0.819 224 E CB -0.287 29.436 29.700 0.038 0.000 0.769 224 E HN 0.195 nan 8.360 nan 0.000 0.454 225 N N 0.818 119.525 118.700 0.011 0.000 2.597 225 N HA -0.012 4.728 4.740 -0.000 0.000 0.269 225 N C 0.080 175.575 175.510 -0.025 0.000 1.204 225 N CA 0.179 53.230 53.050 0.002 0.000 0.947 225 N CB 0.907 39.387 38.487 -0.012 0.000 1.258 225 N HN 0.244 nan 8.380 nan 0.000 0.508 226 E N -0.136 120.045 120.200 -0.032 0.000 2.414 226 E HA 0.209 4.559 4.350 -0.000 0.000 0.208 226 E C 1.687 178.367 176.600 0.133 0.000 0.820 226 E CA 0.282 56.605 56.400 -0.128 0.000 1.143 226 E CB 0.255 29.647 29.700 -0.512 0.000 1.150 226 E HN 0.025 nan 8.360 nan 0.000 0.540 227 M N 0.516 120.270 119.600 0.256 0.000 2.099 227 M HA 0.052 4.532 4.480 -0.000 0.000 0.262 227 M C 2.251 178.660 176.300 0.181 0.000 1.067 227 M CA 1.676 57.177 55.300 0.336 0.000 1.124 227 M CB -1.251 31.506 32.600 0.262 0.000 1.353 227 M HN 0.235 nan 8.290 nan 0.000 0.410 228 A N 0.485 123.373 122.820 0.114 0.000 1.917 228 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 228 A C 2.291 179.917 177.584 0.070 0.000 1.182 228 A CA 2.631 54.712 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 0.418 115.015 114.554 0.073 0.000 2.746 229 T HA -0.029 4.321 4.350 -0.000 0.000 0.267 229 T C 2.154 176.911 174.700 0.096 0.000 1.039 229 T CA 1.597 63.738 62.100 0.069 0.000 1.142 229 T CB -0.607 68.294 68.868 0.055 0.000 0.866 229 T HN 0.649 nan 8.240 nan 0.000 0.444 230 A N 1.801 124.712 122.820 0.151 0.000 1.917 230 A HA 0.070 4.390 4.320 -0.000 0.000 0.219 230 A C 2.713 180.347 177.584 0.085 0.000 1.182 230 A CA 2.014 54.140 52.037 0.149 0.000 0.633 230 A CB -1.246 17.870 19.000 0.194 0.000 0.819 230 A HN 0.565 nan 8.150 nan 0.000 0.448 231 A N -0.645 122.219 122.820 0.073 0.000 1.877 231 A HA -0.055 4.265 4.320 -0.000 0.000 0.216 231 A C 2.386 179.991 177.584 0.035 0.000 1.186 231 A CA 1.971 54.035 52.037 0.046 0.000 0.620 231 A CB -0.903 18.123 19.000 0.043 0.000 0.822 231 A HN 0.474 nan 8.150 nan 0.000 0.443 232 S N -0.132 115.590 115.700 0.037 0.000 2.442 232 S HA -0.003 4.467 4.470 -0.000 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 62.751 63.200 0.028 0.000 0.773 232 S HN 0.615 nan 8.310 nan 0.000 0.504 233 S N 1.933 117.655 115.700 0.037 0.000 3.310 233 S HA -0.120 4.350 4.470 -0.000 0.000 0.431 233 S C 0.414 175.033 174.600 0.031 0.000 0.807 233 S CA 0.248 58.470 58.200 0.036 0.000 1.358 233 S CB -0.909 62.306 63.200 0.027 0.000 1.027 233 S HN 0.806 nan 8.310 nan 0.000 0.666 234 S N 1.690 117.413 115.700 0.039 0.000 2.671 234 S HA 0.645 5.115 4.470 -0.000 0.000 0.272 234 S C 0.853 175.473 174.600 0.034 0.000 1.174 234 S CA -0.263 57.958 58.200 0.035 0.000 1.004 234 S CB 1.118 64.342 63.200 0.039 0.000 1.077 234 S HN 1.166 nan 8.310 nan 0.000 0.553 235 S N 0.493 116.210 115.700 0.030 0.000 3.456 235 S HA 0.189 4.659 4.470 -0.000 0.000 0.229 235 S C 0.978 175.596 174.600 0.030 0.000 1.416 235 S CA -0.389 57.827 58.200 0.027 0.000 1.197 235 S CB -1.286 61.928 63.200 0.023 0.000 1.201 235 S HN 0.746 nan 8.310 nan 0.000 0.479 236 L N -2.122 119.125 121.223 0.040 0.000 2.354 236 L HA 0.393 4.733 4.340 -0.000 0.000 0.212 236 L C 0.742 177.628 176.870 0.027 0.000 1.091 236 L CA -0.061 54.807 54.840 0.047 0.000 0.828 236 L CB -0.440 41.674 42.059 0.092 0.000 0.973 236 L HN 0.113 nan 8.230 nan 0.000 0.461 237 E N 2.250 122.467 120.200 0.027 0.000 2.459 237 E HA 0.029 4.379 4.350 -0.000 0.000 0.264 237 E C -0.654 175.951 176.600 0.008 0.000 1.055 237 E CA 0.646 57.057 56.400 0.018 0.000 0.957 237 E CB 0.637 30.353 29.700 0.026 0.000 0.952 237 E HN 0.078 nan 8.360 nan 0.000 0.448 238 K N 0.709 121.116 120.400 0.012 0.000 2.656 238 K HA 0.199 4.519 4.320 -0.000 0.000 0.253 238 K C -1.320 175.310 176.600 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 4.835 4.470 -0.000 0.000 0.281 239 S C -1.339 173.323 174.600 0.103 0.000 1.198 239 S CA -0.414 57.834 58.200 0.080 0.000 1.063 239 S CB 0.168 63.402 63.200 0.057 0.000 0.972 239 S HN 0.452 nan 8.310 nan 0.000 0.486 240 Y N 3.071 123.364 120.300 -0.012 0.000 2.360 240 Y HA 0.417 4.967 4.550 -0.000 0.000 0.337 240 Y C -0.014 175.876 175.900 -0.016 0.000 1.039 240 Y CA -0.904 57.189 58.100 -0.012 0.000 1.109 240 Y CB 0.914 39.364 38.460 -0.018 0.000 1.201 240 Y HN 0.628 nan 8.280 nan 0.000 0.458 241 E N 5.571 125.598 120.200 -0.288 0.000 2.167 241 E HA 0.289 4.639 4.350 -0.000 0.000 0.284 241 E C -0.931 175.578 176.600 -0.152 0.000 1.016 241 E CA -0.536 55.768 56.400 -0.159 0.000 0.817 241 E CB 0.719 30.324 29.700 -0.158 0.000 1.080 241 E HN 0.781 nan 8.360 nan 0.000 0.397 242 L N 5.987 127.249 121.223 0.065 0.000 2.416 242 L HA 0.102 4.442 4.340 -0.000 0.000 0.212 242 L C -1.440 175.476 176.870 0.076 0.000 1.200 242 L CA -0.609 54.324 54.840 0.155 0.000 0.841 242 L CB -0.127 42.002 42.059 0.118 0.000 1.299 242 L HN 0.637 nan 8.230 nan 0.000 0.538 243 P HA -0.120 nan 4.420 nan 0.000 0.217 243 P C -0.538 176.772 177.300 0.018 0.000 1.148 243 P CA 1.265 64.393 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 -2.222 118.188 120.400 0.018 0.000 2.560 244 D HA 0.102 4.742 4.640 -0.000 0.000 0.277 244 D C 1.642 177.941 176.300 -0.002 0.000 1.194 244 D CA -0.206 53.797 54.000 0.006 0.000 1.092 244 D CB -0.142 40.663 40.800 0.008 0.000 1.169 244 D HN -0.034 nan 8.370 nan 0.000 0.607 245 G N -0.884 107.914 108.800 -0.004 0.000 2.414 245 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.215 245 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.215 245 G C 1.038 175.937 174.900 -0.001 0.000 1.188 245 G CA 0.192 45.288 45.100 -0.007 0.000 0.783 245 G HN 0.501 nan 8.290 nan 0.000 0.537 246 Q N 1.296 121.099 119.800 0.005 0.000 2.621 246 Q HA -0.100 4.240 4.340 -0.000 0.000 0.323 246 Q C 0.569 176.578 176.000 0.014 0.000 1.097 246 Q CA 0.227 56.035 55.803 0.008 0.000 1.177 246 Q CB -1.060 27.679 28.738 0.002 0.000 1.314 246 Q HN 0.419 nan 8.270 nan 0.000 0.348 247 V N 1.302 121.227 119.914 0.018 0.000 2.409 247 V HA 0.189 4.309 4.120 -0.000 0.000 0.270 247 V C 0.616 176.732 176.094 0.036 0.000 1.019 247 V CA -0.296 62.020 62.300 0.027 0.000 1.066 247 V CB 0.101 31.936 31.823 0.021 0.000 1.021 247 V HN 0.419 nan 8.190 nan 0.000 0.476 248 I N 4.659 125.240 120.570 0.019 0.000 2.440 248 I HA 0.506 4.676 4.170 -0.000 0.000 0.294 248 I C 0.530 176.669 176.117 0.037 0.000 0.995 248 I CA 0.287 61.542 61.300 -0.074 0.000 1.306 248 I CB 1.800 39.643 38.000 -0.261 0.000 1.407 248 I HN 0.835 nan 8.210 nan 0.000 0.501 249 T N 7.160 121.795 114.554 0.135 0.000 2.823 249 T HA 0.664 5.014 4.350 -0.000 0.000 0.279 249 T C -0.796 174.000 174.700 0.160 0.000 0.998 249 T CA -0.419 61.763 62.100 0.137 0.000 0.994 249 T CB 0.552 69.498 68.868 0.129 0.000 0.960 249 T HN 0.330 nan 8.240 nan 0.000 0.448 250 I N 4.318 124.938 120.570 0.083 0.000 2.497 250 I HA 0.434 4.604 4.170 -0.000 0.000 0.284 250 I C 0.842 176.965 176.117 0.010 0.000 1.060 250 I CA -0.275 61.053 61.300 0.046 0.000 1.071 250 I CB 1.861 39.864 38.000 0.005 0.000 1.216 250 I HN 0.822 nan 8.210 nan 0.000 0.442 251 G N 3.904 112.702 108.800 -0.003 0.000 2.724 251 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.217 251 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.217 251 G C 0.906 175.775 174.900 -0.052 0.000 1.251 251 G CA 0.348 45.442 45.100 -0.011 0.000 0.867 251 G HN 0.551 nan 8.290 nan 0.000 0.590 252 N N 1.318 119.950 118.700 -0.112 0.000 2.176 252 N HA -0.020 4.720 4.740 -0.000 0.000 0.187 252 N C 1.961 177.108 175.510 -0.606 0.000 1.043 252 N CA 1.092 53.964 53.050 -0.296 0.000 0.851 252 N CB -0.235 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 2.207 122.184 120.200 -0.371 0.000 2.253 253 E HA -0.336 4.014 4.350 -0.000 0.000 0.202 253 E C 1.622 178.082 176.600 -0.233 0.000 1.014 253 E CA 1.028 57.246 56.400 -0.304 0.000 0.823 253 E CB -0.586 29.005 29.700 -0.182 0.000 0.736 253 E HN 0.411 nan 8.360 nan 0.000 0.478 254 R N 0.654 121.038 120.500 -0.192 0.000 2.196 254 R HA -0.227 4.113 4.340 -0.000 0.000 0.259 254 R C 2.126 178.483 176.300 0.094 0.000 1.154 254 R CA 2.537 58.602 56.100 -0.058 0.000 0.976 254 R CB -0.364 29.896 30.300 -0.066 0.000 0.888 254 R HN 0.468 nan 8.270 nan 0.000 0.453 255 F N -2.213 117.841 119.950 0.172 0.000 2.724 255 F HA 0.369 4.896 4.527 -0.000 0.000 0.306 255 F C 1.479 177.370 175.800 0.152 0.000 1.100 255 F CA -0.579 57.614 58.000 0.321 0.000 1.255 255 F CB -0.205 39.133 39.000 0.564 0.000 1.072 255 F HN -0.231 nan 8.300 nan 0.000 0.589 256 R N 0.044 120.500 120.500 -0.073 0.000 2.189 256 R HA -0.089 4.251 4.340 -0.000 0.000 0.223 256 R C 2.166 178.649 176.300 0.305 0.000 1.092 256 R CA 1.211 57.375 56.100 0.106 0.000 0.989 256 R CB -1.071 29.211 30.300 -0.030 0.000 0.876 256 R HN 0.537 nan 8.270 nan 0.000 0.457 257 C N 1.426 120.839 119.300 0.189 0.000 2.508 257 C HA 0.045 4.505 4.460 -0.000 0.000 0.280 257 C C -0.607 174.374 174.990 -0.015 0.000 1.262 257 C CA 0.489 59.641 59.018 0.223 0.000 1.706 257 C CB -0.828 26.959 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 1.264 178.514 177.300 -0.083 0.000 1.156 258 P CA 1.144 64.092 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 -0.715 119.323 120.200 -0.270 0.000 2.331 259 E HA -0.142 4.208 4.350 -0.000 0.000 0.199 259 E C 1.092 177.264 176.600 -0.713 0.000 1.008 259 E CA 1.117 57.132 56.400 -0.642 0.000 0.843 259 E CB -0.251 28.715 29.700 -1.222 0.000 0.761 259 E HN 0.206 nan 8.360 nan 0.000 0.507 260 T N 0.840 115.028 114.554 -0.610 0.000 2.788 260 T HA -0.126 4.224 4.350 -0.000 0.000 0.268 260 T C 1.777 176.200 174.700 -0.462 0.000 1.044 260 T CA 0.755 62.469 62.100 -0.643 0.000 1.139 260 T CB -0.120 68.456 68.868 -0.487 0.000 0.867 260 T HN 0.200 nan 8.240 nan 0.000 0.454 261 L N -0.285 120.686 121.223 -0.420 0.000 2.187 261 L HA -0.070 4.270 4.340 -0.000 0.000 0.213 261 L C 1.960 178.466 176.870 -0.608 0.000 1.100 261 L CA 1.284 55.827 54.840 -0.495 0.000 0.765 261 L CB -0.491 41.218 42.059 -0.583 0.000 0.904 261 L HN 0.259 nan 8.230 nan 0.000 0.437 262 F N -1.057 118.840 119.950 -0.088 0.000 2.582 262 F HA 0.070 4.597 4.527 -0.000 0.000 0.290 262 F C 0.833 176.601 175.800 -0.053 0.000 1.115 262 F CA -0.042 57.973 58.000 0.025 0.000 1.445 262 F CB 0.070 39.075 39.000 0.008 0.000 1.126 262 F HN -0.031 nan 8.300 nan 0.000 0.574 263 Q N 0.075 119.783 119.800 -0.155 0.000 2.454 263 Q HA 0.277 4.617 4.340 -0.000 0.000 0.255 263 Q C -2.150 173.674 176.000 -0.293 0.000 1.034 263 Q CA -1.593 54.071 55.803 -0.232 0.000 0.736 263 Q CB 1.607 30.091 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 0.758 178.023 177.300 -0.060 0.000 1.160 264 P CA 0.792 63.813 63.100 -0.131 0.000 0.777 264 P CB 0.416 32.057 31.700 -0.098 0.000 0.814 265 S N -1.527 114.177 115.700 0.006 0.000 2.440 265 S HA -0.165 4.305 4.470 -0.000 0.000 0.238 265 S C 1.566 176.261 174.600 0.158 0.000 1.010 265 S CA 0.924 59.171 58.200 0.078 0.000 0.972 265 S CB -1.571 61.691 63.200 0.102 0.000 0.774 265 S HN -0.021 nan 8.310 nan 0.000 0.501 266 F N 2.354 122.220 119.950 -0.140 0.000 2.333 266 F HA 0.190 4.717 4.527 -0.000 0.000 0.300 266 F C 1.641 177.299 175.800 -0.236 0.000 1.083 266 F CA -0.241 57.638 58.000 -0.201 0.000 1.395 266 F CB -0.491 38.268 39.000 -0.401 0.000 1.056 266 F HN 0.387 nan 8.300 nan 0.000 0.529 267 I N -4.210 116.342 120.570 -0.029 0.000 3.658 267 I HA 0.545 4.715 4.170 -0.000 0.000 0.328 267 I C 1.160 177.270 176.117 -0.012 0.000 1.567 267 I CA 0.093 61.363 61.300 -0.050 0.000 1.078 267 I CB 0.223 38.142 38.000 -0.135 0.000 1.267 267 I HN 0.026 nan 8.210 nan 0.000 0.495 268 G N 1.831 110.635 108.800 0.006 0.000 2.203 268 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.263 268 G HA3 -0.269 3.691 3.960 -0.000 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 -0.104 119.483 119.600 -0.022 0.000 2.209 269 M HA 0.303 4.783 4.480 -0.000 0.000 0.355 269 M C 0.873 177.158 176.300 -0.025 0.000 1.171 269 M CA -0.509 54.770 55.300 -0.034 0.000 1.069 269 M CB 1.179 33.744 32.600 -0.058 0.000 1.622 269 M HN -0.032 nan 8.290 nan 0.000 0.459 270 E N 0.907 121.093 120.200 -0.023 0.000 2.474 270 E HA 0.034 4.384 4.350 -0.000 0.000 0.194 270 E C 0.660 177.245 176.600 -0.024 0.000 1.041 270 E CA 0.120 56.510 56.400 -0.017 0.000 0.874 270 E CB 0.211 29.904 29.700 -0.012 0.000 0.914 270 E HN 0.745 nan 8.360 nan 0.000 0.498 271 S N 0.554 116.231 115.700 -0.038 0.000 2.580 271 S HA 0.366 4.836 4.470 -0.000 0.000 0.266 271 S C 0.616 175.188 174.600 -0.047 0.000 1.354 271 S CA -0.289 57.882 58.200 -0.048 0.000 1.008 271 S CB 1.339 64.498 63.200 -0.068 0.000 0.898 271 S HN 0.132 nan 8.310 nan 0.000 0.555 272 A N 1.398 124.187 122.820 -0.051 0.000 2.310 272 A HA 0.664 4.984 4.320 -0.000 0.000 0.260 272 A C 0.745 178.277 177.584 -0.085 0.000 1.112 272 A CA -0.166 51.836 52.037 -0.060 0.000 0.804 272 A CB -0.584 18.379 19.000 -0.062 0.000 1.081 272 A HN 1.344 nan 8.150 nan 0.000 0.499 273 G N -1.364 107.370 108.800 -0.111 0.000 2.471 273 G HA2 0.468 4.428 3.960 -0.000 0.000 0.332 273 G HA3 0.468 4.428 3.960 -0.000 0.000 0.332 273 G C 0.659 175.466 174.900 -0.156 0.000 1.176 273 G CA -0.489 44.551 45.100 -0.099 0.000 0.949 273 G HN 0.506 nan 8.290 nan 0.000 0.488 274 I N 0.744 121.259 120.570 -0.091 0.000 2.242 274 I HA -0.384 3.786 4.170 -0.000 0.000 0.242 274 I C 2.810 178.959 176.117 0.052 0.000 0.998 274 I CA 2.545 63.824 61.300 -0.035 0.000 1.283 274 I CB -0.273 37.648 38.000 -0.132 0.000 0.985 274 I HN 0.774 nan 8.210 nan 0.000 0.415 275 H N -0.571 118.621 119.070 0.202 0.000 2.395 275 H HA -0.014 4.542 4.556 -0.000 0.000 0.299 275 H C 1.889 177.316 175.328 0.164 0.000 1.070 275 H CA 1.498 57.672 56.048 0.210 0.000 1.356 275 H CB -0.760 29.150 29.762 0.247 0.000 1.401 275 H HN 0.508 nan 8.280 nan 0.000 0.524 276 E N 0.401 120.187 120.200 -0.691 0.000 2.107 276 E HA -0.072 4.278 4.350 -0.000 0.000 0.191 276 E C 1.949 178.527 176.600 -0.038 0.000 0.982 276 E CA 1.295 57.524 56.400 -0.286 0.000 0.809 276 E CB 0.166 29.674 29.700 -0.320 0.000 0.756 276 E HN 0.447 nan 8.360 nan 0.000 0.459 277 T N 0.231 114.734 114.554 -0.085 0.000 2.857 277 T HA -0.094 4.256 4.350 -0.000 0.000 0.266 277 T C 1.922 176.631 174.700 0.016 0.000 1.048 277 T CA 1.373 63.457 62.100 -0.025 0.000 1.139 277 T CB -0.230 68.603 68.868 -0.059 0.000 0.874 277 T HN 0.150 nan 8.240 nan 0.000 0.455 278 T N 0.966 115.547 114.554 0.044 0.000 2.665 278 T HA -0.164 4.186 4.350 -0.000 0.000 0.268 278 T C 1.566 176.293 174.700 0.045 0.000 1.035 278 T CA 1.546 63.679 62.100 0.055 0.000 1.151 278 T CB -0.481 68.454 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 -0.107 4.443 4.550 -0.000 0.000 0.288 279 Y C 2.143 178.037 175.900 -0.010 0.000 1.136 279 Y CA 1.522 59.636 58.100 0.022 0.000 1.147 279 Y CB -0.546 37.963 38.460 0.081 0.000 0.987 279 Y HN 0.262 nan 8.280 nan 0.000 0.509 280 N N -0.947 117.813 118.700 0.100 0.000 2.223 280 N HA -0.188 4.552 4.740 -0.000 0.000 0.185 280 N C 1.997 177.450 175.510 -0.095 0.000 1.016 280 N CA 1.010 54.062 53.050 0.002 0.000 0.863 280 N CB -0.259 38.266 38.487 0.063 0.000 0.983 280 N HN 0.202 nan 8.380 nan 0.000 0.429 281 S N 0.638 116.285 115.700 -0.088 0.000 2.359 281 S HA -0.041 4.429 4.470 -0.000 0.000 0.224 281 S C 1.824 176.332 174.600 -0.154 0.000 1.035 281 S CA 0.894 59.034 58.200 -0.101 0.000 1.018 281 S CB -0.138 63.010 63.200 -0.087 0.000 0.876 281 S HN 0.224 nan 8.310 nan 0.000 0.448 282 I N 0.312 120.738 120.570 -0.239 0.000 2.202 282 I HA -0.123 4.047 4.170 -0.000 0.000 0.242 282 I C 1.838 177.768 176.117 -0.311 0.000 1.091 282 I CA 1.051 62.150 61.300 -0.336 0.000 1.368 282 I CB -0.187 37.474 38.000 -0.566 0.000 1.058 282 I HN 0.283 nan 8.210 nan 0.000 0.410 283 M N 0.180 119.550 119.600 -0.382 0.000 2.691 283 M HA -0.028 4.452 4.480 -0.000 0.000 0.227 283 M C 1.493 177.723 176.300 -0.117 0.000 1.120 283 M CA 1.091 56.240 55.300 -0.251 0.000 1.034 283 M CB -0.378 32.042 32.600 -0.300 0.000 1.675 283 M HN -0.035 nan 8.290 nan 0.000 0.514 284 K N -1.664 118.679 120.400 -0.095 0.000 2.353 284 K HA 0.186 4.506 4.320 -0.000 0.000 0.195 284 K C -0.078 176.533 176.600 0.019 0.000 1.031 284 K CA -0.022 56.251 56.287 -0.024 0.000 1.079 284 K CB 0.476 32.971 32.500 -0.009 0.000 0.857 284 K HN 0.285 nan 8.250 nan 0.000 0.535 285 C N 1.198 120.484 119.300 -0.024 0.000 2.325 285 C HA 0.190 4.650 4.460 -0.000 0.000 0.370 285 C C 0.405 175.391 174.990 -0.007 0.000 1.217 285 C CA -0.982 58.038 59.018 0.005 0.000 2.254 285 C CB 1.047 28.762 27.740 -0.042 0.000 2.282 285 C HN 0.433 nan 8.230 nan 0.000 0.564 286 D N 0.124 120.519 120.400 -0.008 0.000 2.423 286 D HA 0.063 4.703 4.640 -0.000 0.000 0.238 286 D C 0.859 177.141 176.300 -0.031 0.000 1.142 286 D CA -0.054 53.926 54.000 -0.034 0.000 0.884 286 D CB 0.489 41.248 40.800 -0.068 0.000 1.199 286 D HN 0.317 nan 8.370 nan 0.000 0.438 287 I N 2.177 122.735 120.570 -0.020 0.000 2.208 287 I HA -0.209 3.961 4.170 -0.000 0.000 0.245 287 I C 1.849 177.974 176.117 0.013 0.000 1.097 287 I CA 1.250 62.550 61.300 -0.000 0.000 1.363 287 I CB -0.545 37.458 38.000 0.003 0.000 1.051 287 I HN 0.426 nan 8.210 nan 0.000 0.413 288 D N 0.881 121.279 120.400 -0.003 0.000 2.219 288 D HA -0.054 4.586 4.640 -0.000 0.000 0.205 288 D C 2.201 178.517 176.300 0.026 0.000 0.970 288 D CA 1.567 55.573 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 -1.910 118.661 120.570 0.002 0.000 3.603 289 I HA 0.084 4.254 4.170 -0.000 0.000 0.297 289 I C 1.868 178.024 176.117 0.065 0.000 1.269 289 I CA 0.031 61.364 61.300 0.055 0.000 1.361 289 I CB 0.067 38.075 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 -0.097 4.243 4.340 -0.000 0.000 0.232 290 R C 2.085 178.486 176.300 0.168 0.000 1.117 290 R CA 1.350 57.472 56.100 0.037 0.000 0.981 290 R CB -0.448 29.893 30.300 0.068 0.000 0.870 290 R HN 0.550 nan 8.270 nan 0.000 0.451 291 K N 0.844 121.349 120.400 0.175 0.000 2.211 291 K HA -0.122 4.198 4.320 -0.000 0.000 0.203 291 K C 0.914 177.619 176.600 0.176 0.000 1.050 291 K CA 1.371 57.782 56.287 0.206 0.000 0.945 291 K CB -0.072 32.504 32.500 0.127 0.000 0.732 291 K HN 0.045 nan 8.250 nan 0.000 0.451 292 D N 1.370 121.848 120.400 0.130 0.000 2.084 292 D HA -0.074 4.566 4.640 -0.000 0.000 0.196 292 D C 2.088 178.434 176.300 0.077 0.000 0.985 292 D CA 0.811 54.874 54.000 0.104 0.000 0.826 292 D CB -0.126 40.749 40.800 0.125 0.000 0.978 292 D HN 0.036 nan 8.370 nan 0.000 0.456 293 L N 0.373 121.619 121.223 0.038 0.000 2.043 293 L HA -0.205 4.135 4.340 -0.000 0.000 0.212 293 L C 2.322 179.172 176.870 -0.034 0.000 1.075 293 L CA 1.394 56.211 54.840 -0.038 0.000 0.752 293 L CB -1.216 40.764 42.059 -0.131 0.000 0.891 293 L HN 0.144 nan 8.230 nan 0.000 0.432 294 Y N -0.743 119.579 120.300 0.036 0.000 2.293 294 Y HA -0.077 4.473 4.550 -0.000 0.000 0.291 294 Y C 2.274 178.197 175.900 0.038 0.000 1.137 294 Y CA 0.953 59.077 58.100 0.041 0.000 1.202 294 Y CB -0.528 37.959 38.460 0.044 0.000 0.990 294 Y HN 0.148 nan 8.280 nan 0.000 0.537 295 A N -0.745 122.189 122.820 0.189 0.000 2.337 295 A HA 0.134 4.454 4.320 -0.000 0.000 0.227 295 A C 0.390 178.020 177.584 0.077 0.000 1.259 295 A CA 0.136 52.242 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 0.531 119.272 118.700 0.069 0.000 2.673 296 N HA 0.068 4.808 4.740 -0.000 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 38.893 38.487 0.025 0.000 1.286 296 N HN 0.305 nan 8.380 nan 0.000 0.506 297 N N 0.584 119.311 118.700 0.044 0.000 2.469 297 N HA 0.216 4.956 4.740 -0.000 0.000 0.239 297 N C -0.747 174.784 175.510 0.034 0.000 1.053 297 N CA -0.122 52.953 53.050 0.041 0.000 0.937 297 N CB 0.950 39.478 38.487 0.068 0.000 1.163 297 N HN 0.005 nan 8.380 nan 0.000 0.509 298 V N 3.949 123.876 119.914 0.022 0.000 2.481 298 V HA 0.355 4.475 4.120 -0.000 0.000 0.286 298 V C 0.180 176.285 176.094 0.019 0.000 1.042 298 V CA -0.488 61.822 62.300 0.017 0.000 0.928 298 V CB 1.416 33.245 31.823 0.010 0.000 0.986 298 V HN 0.648 nan 8.190 nan 0.000 0.462 299 M N 4.642 124.253 119.600 0.018 0.000 2.336 299 M HA 0.577 5.057 4.480 -0.000 0.000 0.342 299 M C -0.199 176.104 176.300 0.005 0.000 1.128 299 M CA 0.287 55.597 55.300 0.017 0.000 1.016 299 M CB 1.836 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 2.140 117.843 115.700 0.005 0.000 2.579 300 S HA 1.016 5.486 4.470 -0.000 0.000 0.272 300 S C -0.521 174.073 174.600 -0.010 0.000 1.141 300 S CA -0.266 57.932 58.200 -0.003 0.000 0.843 300 S CB 1.877 65.085 63.200 0.014 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 0.407 4.367 3.960 -0.000 0.000 0.686 301 G HA3 0.407 4.367 3.960 -0.000 0.000 0.686 301 G C 0.625 175.470 174.900 -0.092 0.000 1.229 301 G CA -0.086 44.991 45.100 -0.038 0.000 0.796 301 G HN 1.665 nan 8.290 nan 0.000 0.654 302 G N -0.303 108.436 108.800 -0.102 0.000 2.469 302 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.219 302 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.219 302 G C 1.741 176.508 174.900 -0.222 0.000 1.150 302 G CA 2.360 47.368 45.100 -0.153 0.000 0.763 302 G HN 1.325 nan 8.290 nan 0.000 0.561 303 T N 0.534 114.982 114.554 -0.176 0.000 3.118 303 T HA -0.004 4.346 4.350 -0.000 0.000 0.260 303 T C 2.376 176.922 174.700 -0.257 0.000 1.139 303 T CA 1.552 63.508 62.100 -0.241 0.000 1.085 303 T CB -0.220 68.624 68.868 -0.040 0.000 0.934 303 T HN 0.561 nan 8.240 nan 0.000 0.518 304 T N -0.817 113.640 114.554 -0.161 0.000 3.188 304 T HA 0.218 4.568 4.350 -0.000 0.000 0.250 304 T C 1.613 176.246 174.700 -0.112 0.000 1.077 304 T CA -0.137 61.920 62.100 -0.072 0.000 0.967 304 T CB -0.247 68.606 68.868 -0.025 0.000 1.006 304 T HN 0.115 nan 8.240 nan 0.000 0.552 305 M N 0.263 119.706 119.600 -0.262 0.000 2.514 305 M HA 0.219 4.699 4.480 -0.000 0.000 0.258 305 M C -0.327 175.870 176.300 -0.171 0.000 1.119 305 M CA 0.092 55.263 55.300 -0.215 0.000 1.111 305 M CB -0.718 31.737 32.600 -0.241 0.000 1.390 305 M HN 0.279 nan 8.290 nan 0.000 0.475 306 Y N 2.155 122.459 120.300 0.006 0.000 2.846 306 Y HA -0.007 4.543 4.550 -0.000 0.000 0.352 306 Y C -1.786 174.088 175.900 -0.044 0.000 1.298 306 Y CA -1.709 56.405 58.100 0.022 0.000 1.634 306 Y CB -1.358 37.152 38.460 0.084 0.000 1.214 306 Y HN 0.106 nan 8.280 nan 0.000 0.529 307 P HA 0.010 nan 4.420 nan 0.000 0.264 307 P C 0.812 178.020 177.300 -0.153 0.000 1.179 307 P CA 1.586 64.581 63.100 -0.176 0.000 0.763 307 P CB 0.543 31.987 31.700 -0.426 0.000 0.806 308 G N 2.305 111.035 108.800 -0.117 0.000 2.143 308 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.248 308 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.248 308 G C 0.715 175.592 174.900 -0.039 0.000 0.991 308 G CA 0.255 45.292 45.100 -0.105 0.000 0.689 308 G HN 0.585 nan 8.290 nan 0.000 0.522 309 I N -0.093 120.505 120.570 0.047 0.000 2.406 309 I HA 0.272 4.442 4.170 -0.000 0.000 0.249 309 I C 2.710 178.902 176.117 0.125 0.000 1.122 309 I CA 2.049 63.443 61.300 0.157 0.000 1.431 309 I CB -0.107 38.007 38.000 0.190 0.000 1.087 309 I HN 0.307 nan 8.210 nan 0.000 0.424 310 A N 0.311 123.164 122.820 0.055 0.000 1.872 310 A HA -0.186 4.134 4.320 -0.000 0.000 0.214 310 A C 1.987 179.576 177.584 0.008 0.000 1.187 310 A CA 1.858 53.918 52.037 0.039 0.000 0.614 310 A CB -0.743 18.266 19.000 0.015 0.000 0.826 310 A HN 0.444 nan 8.150 nan 0.000 0.442 311 D N -0.524 119.857 120.400 -0.032 0.000 2.104 311 D HA -0.146 4.494 4.640 -0.000 0.000 0.194 311 D C 2.107 178.345 176.300 -0.103 0.000 0.994 311 D CA 0.881 54.841 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 -0.143 0.000 2.073 312 R HA -0.046 4.294 4.340 -0.000 0.000 0.234 312 R C 2.149 178.335 176.300 -0.190 0.000 1.134 312 R CA 0.694 56.634 56.100 -0.266 0.000 0.952 312 R CB -0.422 29.639 30.300 -0.399 0.000 0.850 312 R HN 0.200 nan 8.270 nan 0.000 0.433 313 M N 0.605 120.197 119.600 -0.012 0.000 2.229 313 M HA -0.137 4.343 4.480 -0.000 0.000 0.264 313 M C 2.064 178.396 176.300 0.054 0.000 1.063 313 M CA 1.283 56.636 55.300 0.089 0.000 1.114 313 M CB -0.681 32.026 32.600 0.178 0.000 1.387 313 M HN 0.094 nan 8.290 nan 0.000 0.420 314 Q N 0.378 120.188 119.800 0.016 0.000 2.030 314 Q HA -0.169 4.171 4.340 -0.000 0.000 0.204 314 Q C 1.921 177.915 176.000 -0.009 0.000 0.986 314 Q CA 1.398 57.208 55.803 0.012 0.000 0.843 314 Q CB -0.090 28.642 28.738 -0.010 0.000 0.904 314 Q HN 0.285 nan 8.270 nan 0.000 0.420 315 K N 0.433 120.800 120.400 -0.056 0.000 2.296 315 K HA -0.028 4.292 4.320 -0.000 0.000 0.200 315 K C 1.805 178.352 176.600 -0.089 0.000 1.048 315 K CA 0.367 56.607 56.287 -0.078 0.000 0.966 315 K CB 0.176 32.608 32.500 -0.113 0.000 0.754 315 K HN 0.198 nan 8.250 nan 0.000 0.466 316 E N 0.722 120.863 120.200 -0.099 0.000 2.072 316 E HA -0.094 4.256 4.350 -0.000 0.000 0.190 316 E C 1.997 178.615 176.600 0.029 0.000 0.982 316 E CA 0.968 57.304 56.400 -0.107 0.000 0.803 316 E CB 0.053 29.648 29.700 -0.175 0.000 0.755 316 E HN 0.445 nan 8.360 nan 0.000 0.453 317 I N -1.167 119.461 120.570 0.096 0.000 3.030 317 I HA -0.039 4.131 4.170 -0.000 0.000 0.270 317 I C 2.192 178.365 176.117 0.092 0.000 1.211 317 I CA 0.943 62.342 61.300 0.164 0.000 1.479 317 I CB -0.528 37.641 38.000 0.283 0.000 1.105 317 I HN -0.145 nan 8.210 nan 0.000 0.447 318 T N 0.930 115.501 114.554 0.030 0.000 2.684 318 T HA -0.111 4.239 4.350 -0.000 0.000 0.267 318 T C 1.931 176.610 174.700 -0.034 0.000 1.036 318 T CA 1.377 63.466 62.100 -0.019 0.000 1.148 318 T CB -0.795 68.055 68.868 -0.030 0.000 0.863 318 T HN 0.464 nan 8.240 nan 0.000 0.436 319 A N 0.035 122.834 122.820 -0.035 0.000 2.255 319 A HA 0.480 4.800 4.320 -0.000 0.000 0.206 319 A C 1.990 179.538 177.584 -0.060 0.000 1.193 319 A CA 0.310 52.319 52.037 -0.048 0.000 0.794 319 A CB -0.701 18.265 19.000 -0.057 0.000 0.794 319 A HN 0.581 nan 8.150 nan 0.000 0.481 320 L N -2.186 119.002 121.223 -0.059 0.000 2.803 320 L HA 0.349 4.689 4.340 -0.000 0.000 0.246 320 L C 1.169 178.015 176.870 -0.040 0.000 1.100 320 L CA 0.222 54.965 54.840 -0.162 0.000 0.919 320 L CB 0.254 42.090 42.059 -0.371 0.000 1.285 320 L HN 0.350 nan 8.230 nan 0.000 0.522 321 A N 0.886 123.737 122.820 0.052 0.000 2.340 321 A HA 0.515 4.835 4.320 -0.000 0.000 0.268 321 A C -2.324 175.225 177.584 -0.058 0.000 1.100 321 A CA -1.079 50.966 52.037 0.014 0.000 0.803 321 A CB -0.326 18.464 19.000 -0.351 0.000 1.043 321 A HN -0.030 nan 8.150 nan 0.000 0.488 322 P HA 0.117 nan 4.420 nan 0.000 0.263 322 P C 0.631 177.886 177.300 -0.075 0.000 1.195 322 P CA 0.173 63.252 63.100 -0.036 0.000 0.762 322 P CB 0.714 32.410 31.700 -0.007 0.000 0.799 323 S N 1.421 117.091 115.700 -0.051 0.000 2.462 323 S HA -0.145 4.324 4.470 -0.000 0.000 0.243 323 S C 1.577 176.147 174.600 -0.051 0.000 1.003 323 S CA 1.769 59.937 58.200 -0.053 0.000 0.970 323 S CB -0.965 62.214 63.200 -0.035 0.000 0.762 323 S HN 0.690 nan 8.310 nan 0.000 0.510 324 T N -0.986 113.541 114.554 -0.045 0.000 3.098 324 T HA 0.152 4.502 4.350 -0.000 0.000 0.266 324 T C 0.412 175.084 174.700 -0.046 0.000 1.145 324 T CA 0.370 62.450 62.100 -0.033 0.000 1.092 324 T CB -0.258 68.599 68.868 -0.017 0.000 0.908 324 T HN 0.168 nan 8.240 nan 0.000 0.526 325 M N 1.632 121.178 119.600 -0.091 0.000 2.409 325 M HA 0.448 4.928 4.480 -0.000 0.000 0.329 325 M C -0.341 175.899 176.300 -0.101 0.000 1.180 325 M CA -0.908 54.316 55.300 -0.128 0.000 1.053 325 M CB 1.587 33.995 32.600 -0.320 0.000 1.586 325 M HN -0.048 nan 8.290 nan 0.000 0.461 326 K N 3.179 123.549 120.400 -0.051 0.000 2.213 326 K HA 0.491 4.811 4.320 -0.000 0.000 0.270 326 K C -1.456 175.153 176.600 0.015 0.000 1.002 326 K CA -0.560 55.719 56.287 -0.013 0.000 0.868 326 K CB 0.678 33.189 32.500 0.018 0.000 1.093 326 K HN 0.581 nan 8.250 nan 0.000 0.454 327 I N 3.750 124.327 120.570 0.012 0.000 2.488 327 I HA 0.338 4.508 4.170 -0.000 0.000 0.299 327 I C -0.520 175.642 176.117 0.074 0.000 0.984 327 I CA -0.165 61.178 61.300 0.072 0.000 1.250 327 I CB 1.458 39.479 38.000 0.035 0.000 1.389 327 I HN 0.574 nan 8.210 nan 0.000 0.488 328 K N 6.414 126.872 120.400 0.097 0.000 2.635 328 K HA 0.393 4.713 4.320 -0.000 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 0.065 0.000 0.919 328 K CB 0.870 33.401 32.500 0.052 0.000 1.289 328 K HN 0.338 nan 8.250 nan 0.000 0.463 329 I N 6.058 126.661 120.570 0.054 0.000 2.282 329 I HA 0.249 4.419 4.170 -0.000 0.000 0.290 329 I C -0.052 176.084 176.117 0.033 0.000 1.090 329 I CA -0.744 60.587 61.300 0.051 0.000 1.231 329 I CB -0.013 38.021 38.000 0.056 0.000 1.434 329 I HN 0.472 nan 8.210 nan 0.000 0.487 330 I N 5.286 125.873 120.570 0.028 0.000 2.371 330 I HA 0.443 4.613 4.170 -0.000 0.000 0.290 330 I C 0.653 176.778 176.117 0.013 0.000 1.028 330 I CA 0.165 61.474 61.300 0.015 0.000 1.345 330 I CB 1.329 39.335 38.000 0.010 0.000 1.407 330 I HN 0.656 nan 8.210 nan 0.000 0.501 331 A N 7.735 130.558 122.820 0.006 0.000 2.702 331 A HA 0.747 5.067 4.320 -0.000 0.000 0.305 331 A C -2.550 175.028 177.584 -0.011 0.000 1.213 331 A CA -1.222 50.815 52.037 -0.001 0.000 0.745 331 A CB -0.183 18.818 19.000 0.002 0.000 1.161 331 A HN 0.459 nan 8.150 nan 0.000 0.445 332 P HA 0.275 nan 4.420 nan 0.000 0.274 332 P C -1.735 175.549 177.300 -0.026 0.000 1.246 332 P CA -1.230 61.861 63.100 -0.016 0.000 0.795 332 P CB 0.839 32.532 31.700 -0.012 0.000 1.006 333 P HA -0.119 nan 4.420 nan 0.000 0.218 333 P C 0.405 177.676 177.300 -0.048 0.000 1.152 333 P CA 1.474 64.554 63.100 -0.033 0.000 0.826 333 P CB 0.119 31.807 31.700 -0.019 0.000 0.790 334 E N 0.670 120.853 120.200 -0.028 0.000 2.494 334 E HA -0.074 4.276 4.350 -0.000 0.000 0.193 334 E C 1.902 178.455 176.600 -0.078 0.000 1.074 334 E CA 0.067 56.447 56.400 -0.034 0.000 0.867 334 E CB -1.134 28.596 29.700 0.051 0.000 0.924 334 E HN 0.410 nan 8.360 nan 0.000 0.502 335 R N 2.334 122.790 120.500 -0.074 0.000 2.204 335 R HA -0.297 4.043 4.340 -0.000 0.000 0.253 335 R C 1.549 177.775 176.300 -0.123 0.000 1.172 335 R CA 1.908 57.964 56.100 -0.072 0.000 0.994 335 R CB -0.781 29.483 30.300 -0.061 0.000 0.874 335 R HN 0.367 nan 8.270 nan 0.000 0.462 336 K N -0.607 119.637 120.400 -0.259 0.000 2.360 336 K HA -0.126 4.194 4.320 -0.000 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 -0.005 32.179 32.500 -0.527 0.000 0.750 336 K HN 0.322 nan 8.250 nan 0.000 0.464 337 Y N 0.774 121.093 120.300 0.032 0.000 2.696 337 Y HA 0.352 4.902 4.550 -0.000 0.000 0.260 337 Y C 1.503 177.484 175.900 0.135 0.000 1.165 337 Y CA -1.358 56.796 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 0.030 115.824 115.700 0.157 0.000 2.359 338 S HA -0.192 4.278 4.470 -0.000 0.000 0.223 338 S C 2.248 176.925 174.600 0.129 0.000 1.039 338 S CA 1.916 60.186 58.200 0.116 0.000 1.042 338 S CB -0.440 62.794 63.200 0.056 0.000 0.915 338 S HN 0.298 nan 8.310 nan 0.000 0.439 339 V N -0.042 119.952 119.914 0.132 0.000 2.250 339 V HA -0.259 3.861 4.120 -0.000 0.000 0.250 339 V C 1.836 178.003 176.094 0.122 0.000 1.060 339 V CA 2.232 64.600 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 0.075 121.414 121.300 0.065 0.000 2.381 340 W HA -0.090 4.570 4.660 -0.000 0.000 0.301 340 W C 2.248 178.785 176.519 0.029 0.000 1.205 340 W CA 1.545 58.912 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 0.177 nan 8.180 nan 0.000 0.521 341 I N 0.214 120.930 120.570 0.243 0.000 2.315 341 I HA -0.161 4.009 4.170 -0.000 0.000 0.248 341 I C 2.617 178.702 176.117 -0.054 0.000 1.117 341 I CA 1.443 62.827 61.300 0.139 0.000 1.404 341 I CB -1.176 36.954 38.000 0.216 0.000 1.071 341 I HN 0.133 nan 8.210 nan 0.000 0.419 342 G N 0.466 109.253 108.800 -0.022 0.000 2.432 342 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.219 342 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.219 342 G C 1.685 176.561 174.900 -0.041 0.000 1.135 342 G CA 0.844 45.952 45.100 0.014 0.000 0.767 342 G HN 0.502 nan 8.290 nan 0.000 0.550 343 G N 0.105 108.778 108.800 -0.211 0.000 2.408 343 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.215 343 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.215 343 G C 2.017 176.656 174.900 -0.434 0.000 1.156 343 G CA 1.323 46.218 45.100 -0.342 0.000 0.793 343 G HN 0.444 nan 8.290 nan 0.000 0.535 344 S N 0.048 115.416 115.700 -0.553 0.000 2.368 344 S HA -0.057 4.413 4.470 -0.000 0.000 0.225 344 S C 2.366 176.836 174.600 -0.217 0.000 1.030 344 S CA 1.009 58.930 58.200 -0.465 0.000 0.999 344 S CB -0.246 62.652 63.200 -0.503 0.000 0.844 344 S HN 0.357 nan 8.310 nan 0.000 0.459 345 I N 0.823 121.301 120.570 -0.153 0.000 2.090 345 I HA -0.159 4.011 4.170 -0.000 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 4.119 4.340 -0.000 0.000 0.212 346 L C 2.381 178.874 176.870 -0.628 0.000 1.073 346 L CA 2.372 57.032 54.840 -0.300 0.000 0.753 346 L CB -0.696 41.082 42.059 -0.468 0.000 0.890 346 L HN 0.230 nan 8.230 nan 0.000 0.432 347 A N -1.468 120.978 122.820 -0.623 0.000 2.067 347 A HA -0.067 4.253 4.320 -0.000 0.000 0.217 347 A C 2.323 179.869 177.584 -0.063 0.000 1.156 347 A CA 1.233 52.943 52.037 -0.545 0.000 0.683 347 A CB -0.753 18.091 19.000 -0.260 0.000 0.808 347 A HN 0.648 nan 8.150 nan 0.000 0.455 348 S N -0.828 114.839 115.700 -0.055 0.000 2.501 348 S HA 0.212 4.682 4.470 -0.000 0.000 0.220 348 S C 0.721 175.356 174.600 0.058 0.000 0.997 348 S CA -0.301 57.927 58.200 0.046 0.000 0.919 348 S CB -0.365 62.852 63.200 0.029 0.000 0.778 348 S HN 0.279 nan 8.310 nan 0.000 0.523 349 L N 3.083 124.320 121.223 0.022 0.000 2.514 349 L HA 0.109 4.449 4.340 -0.000 0.000 0.280 349 L C 1.343 178.274 176.870 0.103 0.000 1.223 349 L CA 0.452 55.324 54.840 0.053 0.000 0.864 349 L CB 0.349 42.430 42.059 0.037 0.000 1.118 349 L HN 0.354 nan 8.230 nan 0.000 0.494 350 S N 1.593 117.339 115.700 0.077 0.000 2.383 350 S HA -0.158 4.312 4.470 -0.000 0.000 0.229 350 S C 1.422 176.063 174.600 0.069 0.000 1.030 350 S CA 1.886 60.127 58.200 0.070 0.000 1.002 350 S CB -0.277 62.951 63.200 0.048 0.000 0.829 350 S HN 0.873 nan 8.310 nan 0.000 0.467 351 T N -0.759 113.833 114.554 0.063 0.000 3.107 351 T HA 0.257 4.607 4.350 -0.000 0.000 0.249 351 T C 1.064 175.773 174.700 0.015 0.000 1.096 351 T CA -0.137 61.983 62.100 0.034 0.000 1.012 351 T CB -0.306 68.572 68.868 0.016 0.000 0.977 351 T HN 0.336 nan 8.240 nan 0.000 0.527 352 F N 1.815 121.685 119.950 -0.133 0.000 2.615 352 F HA 0.223 4.750 4.527 -0.000 0.000 0.297 352 F C 2.402 178.039 175.800 -0.272 0.000 1.124 352 F CA 0.109 57.934 58.000 -0.291 0.000 1.451 352 F CB -0.117 38.644 39.000 -0.398 0.000 1.103 352 F HN 0.025 nan 8.300 nan 0.000 0.569 353 Q N 0.701 120.489 119.800 -0.019 0.000 2.112 353 Q HA -0.223 4.117 4.340 -0.000 0.000 0.206 353 Q C 1.776 177.782 176.000 0.009 0.000 0.987 353 Q CA 1.874 57.773 55.803 0.159 0.000 0.858 353 Q CB -0.254 28.584 28.738 0.167 0.000 0.905 353 Q HN 0.541 nan 8.270 nan 0.000 0.420 354 Q N -0.988 118.745 119.800 -0.112 0.000 2.515 354 Q HA -0.069 4.271 4.340 -0.000 0.000 0.212 354 Q C 1.074 176.939 176.000 -0.224 0.000 0.970 354 Q CA 0.597 56.331 55.803 -0.116 0.000 0.941 354 Q CB -0.175 28.514 28.738 -0.082 0.000 0.998 354 Q HN 0.355 nan 8.270 nan 0.000 0.518 355 M N -1.313 117.965 119.600 -0.535 0.000 2.382 355 M HA 0.197 4.677 4.480 -0.000 0.000 0.247 355 M C -0.440 175.569 176.300 -0.485 0.000 1.104 355 M CA -0.166 54.794 55.300 -0.567 0.000 1.030 355 M CB 0.178 32.283 32.600 -0.825 0.000 1.424 355 M HN 0.079 nan 8.290 nan 0.000 0.486 356 W N 1.955 122.963 121.300 -0.486 0.000 2.443 356 W HA 0.012 4.672 4.660 -0.000 0.000 0.335 356 W C -0.050 176.490 176.519 0.035 0.000 1.382 356 W CA -0.542 56.710 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 4.677 125.523 120.570 0.460 0.000 2.436 357 I HA 0.010 4.180 4.170 -0.000 0.000 0.289 357 I C 1.035 177.400 176.117 0.413 0.000 1.083 357 I CA -0.284 61.239 61.300 0.372 0.000 1.372 357 I CB -0.736 37.503 38.000 0.399 0.000 1.408 357 I HN 0.327 nan 8.210 nan 0.000 0.516 358 T N 3.243 117.917 114.554 0.200 0.000 2.918 358 T HA 0.310 4.660 4.350 -0.000 0.000 0.283 358 T C 1.194 175.805 174.700 -0.148 0.000 1.001 358 T CA -0.833 61.327 62.100 0.100 0.000 1.041 358 T CB 1.363 70.257 68.868 0.042 0.000 1.028 358 T HN 0.521 nan 8.240 nan 0.000 0.511 359 K N 0.566 120.822 120.400 -0.239 0.000 2.228 359 K HA -0.211 4.109 4.320 -0.000 0.000 0.205 359 K C 2.040 178.527 176.600 -0.187 0.000 1.045 359 K CA 1.294 57.356 56.287 -0.376 0.000 0.931 359 K CB -0.557 31.860 32.500 -0.138 0.000 0.727 359 K HN 0.572 nan 8.250 nan 0.000 0.458 360 Q N 1.153 120.892 119.800 -0.103 0.000 1.967 360 Q HA -0.178 4.162 4.340 -0.000 0.000 0.202 360 Q C 1.950 177.907 176.000 -0.070 0.000 0.985 360 Q CA 1.975 57.738 55.803 -0.067 0.000 0.839 360 Q CB -0.207 28.509 28.738 -0.038 0.000 0.906 360 Q HN 0.494 nan 8.270 nan 0.000 0.423 361 E N -0.373 119.799 120.200 -0.046 0.000 2.086 361 E HA -0.233 4.117 4.350 -0.000 0.000 0.200 361 E C 1.768 178.352 176.600 -0.027 0.000 1.012 361 E CA 1.850 58.239 56.400 -0.017 0.000 0.812 361 E CB -0.435 29.287 29.700 0.036 0.000 0.743 361 E HN 0.377 nan 8.360 nan 0.000 0.453 362 Y N 1.678 121.824 120.300 -0.257 0.000 2.109 362 Y HA -0.208 4.342 4.550 -0.000 0.000 0.285 362 Y C 1.775 177.564 175.900 -0.184 0.000 1.131 362 Y CA 1.860 59.794 58.100 -0.278 0.000 1.121 362 Y CB -0.336 37.721 38.460 -0.672 0.000 0.987 362 Y HN 0.010 nan 8.280 nan 0.000 0.495 363 D N 0.067 120.304 120.400 -0.271 0.000 2.271 363 D HA -0.183 4.457 4.640 -0.000 0.000 0.207 363 D C 1.739 177.901 176.300 -0.230 0.000 0.983 363 D CA 1.687 55.521 54.000 -0.276 0.000 0.878 363 D CB -0.085 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 -0.519 119.577 120.200 -0.175 0.000 2.216 364 E HA 0.147 4.497 4.350 -0.000 0.000 0.192 364 E C 1.622 178.150 176.600 -0.120 0.000 0.973 364 E CA 0.373 56.699 56.400 -0.123 0.000 0.851 364 E CB 0.398 30.052 29.700 -0.078 0.000 0.804 364 E HN 0.136 nan 8.360 nan 0.000 0.477 365 A N 0.558 123.303 122.820 -0.126 0.000 2.382 365 A HA 0.487 4.807 4.320 -0.000 0.000 0.228 365 A C 0.951 178.484 177.584 -0.086 0.000 1.217 365 A CA 0.544 52.535 52.037 -0.076 0.000 0.923 365 A CB 0.297 19.289 19.000 -0.013 0.000 0.979 365 A HN 0.233 nan 8.150 nan 0.000 0.515 366 G N -0.361 108.308 108.800 -0.219 0.000 2.829 366 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.628 366 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.628 366 G C -1.605 173.333 174.900 0.064 0.000 1.412 366 G CA -0.269 44.698 45.100 -0.223 0.000 0.864 366 G HN 0.059 nan 8.290 nan 0.000 0.544 367 P HA -0.004 nan 4.420 nan 0.000 0.223 367 P C 2.014 179.471 177.300 0.261 0.000 1.144 367 P CA 1.576 64.925 63.100 0.416 0.000 0.783 367 P CB 0.047 31.930 31.700 0.304 0.000 0.771 368 S N -0.648 115.160 115.700 0.180 0.000 2.374 368 S HA -0.217 4.253 4.470 -0.000 0.000 0.227 368 S C 1.740 176.445 174.600 0.175 0.000 1.037 368 S CA 1.120 59.423 58.200 0.172 0.000 1.024 368 S CB -1.038 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 0.156 0.000 2.113 369 I HA -0.156 4.014 4.170 -0.000 0.000 0.242 369 I C 2.177 178.372 176.117 0.130 0.000 1.057 369 I CA 1.610 62.990 61.300 0.133 0.000 1.314 369 I CB -0.595 37.495 38.000 0.150 0.000 1.022 369 I HN 0.230 nan 8.210 nan 0.000 0.408 370 V N -0.488 119.532 119.914 0.176 0.000 2.951 370 V HA -0.192 3.928 4.120 -0.000 0.000 0.255 370 V C 2.451 178.585 176.094 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 0.166 0.000 0.724 370 V HN 0.724 nan 8.190 nan 0.000 0.471 371 H N 1.495 120.599 119.070 0.055 0.000 2.457 371 H HA -0.015 4.541 4.556 -0.000 0.000 0.297 371 H C 1.399 176.739 175.328 0.020 0.000 1.092 371 H CA 1.547 57.616 56.048 0.035 0.000 1.309 371 H CB -0.164 29.627 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 4.340 4.340 -0.000 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 -0.186 0.000 0.687 372 R HN 0.000 nan 8.270 nan 0.000 0.535