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 1o1a_1_3 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 1.388 121.567 120.200 -0.035 0.000 2.196 2 E HA -0.235 4.114 4.350 -0.000 0.000 0.222 2 E C 1.033 177.580 176.600 -0.089 0.000 1.072 2 E CA 2.709 59.071 56.400 -0.062 0.000 0.902 2 E CB -0.206 29.461 29.700 -0.056 0.000 0.780 2 E HN 0.668 nan 8.360 nan 0.000 0.467 3 D N -2.146 118.217 120.400 -0.062 0.000 2.520 3 D HA 0.013 4.653 4.640 -0.000 0.000 0.223 3 D C 1.306 177.618 176.300 0.020 0.000 1.186 3 D CA 0.140 54.101 54.000 -0.064 0.000 0.821 3 D CB -0.484 40.229 40.800 -0.144 0.000 1.072 3 D HN 0.202 nan 8.370 nan 0.000 0.518 4 E N 1.358 121.581 120.200 0.037 0.000 2.085 4 E HA -0.228 4.122 4.350 -0.000 0.000 0.194 4 E C 1.354 178.002 176.600 0.079 0.000 0.994 4 E CA 2.194 58.634 56.400 0.067 0.000 0.801 4 E CB 0.035 29.763 29.700 0.047 0.000 0.743 4 E HN 0.404 nan 8.360 nan 0.000 0.453 5 T N -1.973 112.615 114.554 0.056 0.000 2.851 5 T HA -0.035 4.315 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 1.446 63.584 62.100 0.063 0.000 1.140 5 T CB -0.628 68.242 68.868 0.003 0.000 0.872 5 T HN 0.019 nan 8.240 nan 0.000 0.446 6 T N 2.219 116.856 114.554 0.139 0.000 3.035 6 T HA 0.386 4.736 4.350 -0.000 0.000 0.268 6 T C 1.032 175.914 174.700 0.304 0.000 1.109 6 T CA 0.505 62.733 62.100 0.213 0.000 1.119 6 T CB -0.460 68.357 68.868 -0.086 0.000 0.900 6 T HN 0.682 nan 8.240 nan 0.000 0.503 7 A N 1.749 124.690 122.820 0.202 0.000 2.409 7 A HA 0.579 4.898 4.320 -0.000 0.000 0.262 7 A C 0.059 177.756 177.584 0.188 0.000 1.113 7 A CA -0.395 51.743 52.037 0.168 0.000 0.790 7 A CB 0.035 19.190 19.000 0.259 0.000 1.046 7 A HN 0.449 nan 8.150 nan 0.000 0.496 8 L N 2.375 123.658 121.223 0.099 0.000 2.344 8 L HA 0.634 4.973 4.340 -0.000 0.000 0.272 8 L C -0.659 176.216 176.870 0.009 0.000 1.035 8 L CA -0.898 53.928 54.840 -0.024 0.000 0.807 8 L CB 1.702 43.706 42.059 -0.093 0.000 1.237 8 L HN 0.388 nan 8.230 nan 0.000 0.442 9 V N 1.281 121.186 119.914 -0.015 0.000 2.482 9 V HA 0.239 4.358 4.120 -0.000 0.000 0.295 9 V C -0.809 175.362 176.094 0.130 0.000 1.026 9 V CA -0.548 61.706 62.300 -0.077 0.000 0.856 9 V CB 1.909 33.408 31.823 -0.540 0.000 1.001 9 V HN 0.895 nan 8.190 nan 0.000 0.424 10 C N 4.423 123.776 119.300 0.088 0.000 2.316 10 C HA 0.652 5.112 4.460 -0.000 0.000 0.324 10 C C -0.519 174.560 174.990 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 4.810 125.340 120.400 0.217 0.000 2.412 11 D HA 0.268 4.908 4.640 -0.000 0.000 0.224 11 D C -0.291 176.059 176.300 0.084 0.000 1.093 11 D CA 0.098 54.197 54.000 0.165 0.000 0.850 11 D CB 0.539 41.492 40.800 0.254 0.000 1.046 11 D HN 0.627 nan 8.370 nan 0.000 0.507 12 N N 2.897 121.643 118.700 0.077 0.000 2.408 12 N HA 0.430 5.170 4.740 -0.000 0.000 0.257 12 N C 0.177 175.683 175.510 -0.007 0.000 1.064 12 N CA -0.230 52.830 53.050 0.017 0.000 0.952 12 N CB 1.798 40.322 38.487 0.061 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 -0.818 114.876 115.700 -0.010 0.000 2.406 14 S HA 0.008 4.477 4.470 -0.000 0.000 0.228 14 S C 2.063 176.699 174.600 0.060 0.000 1.020 14 S CA 1.432 59.630 58.200 -0.002 0.000 0.965 14 S CB 0.055 63.236 63.200 -0.030 0.000 0.798 14 S HN 0.804 nan 8.310 nan 0.000 0.488 15 G N 0.070 108.897 108.800 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 0.023 174.930 174.900 0.012 0.000 1.102 15 G CA 0.017 45.171 45.100 0.090 0.000 0.815 15 G HN 0.195 nan 8.290 nan 0.000 0.590 16 L N 1.210 122.409 121.223 -0.040 0.000 2.354 16 L HA 0.639 4.979 4.340 -0.000 0.000 0.269 16 L C -0.356 176.389 176.870 -0.208 0.000 1.005 16 L CA -1.167 53.606 54.840 -0.113 0.000 0.819 16 L CB 1.813 43.842 42.059 -0.051 0.000 1.311 16 L HN -0.125 nan 8.230 nan 0.000 0.423 17 V N 2.171 121.823 119.914 -0.437 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 -0.344 0.000 1.045 17 V CA -0.819 61.192 62.300 -0.481 0.000 0.945 17 V CB 1.801 33.048 31.823 -0.959 0.000 0.993 17 V HN 0.599 nan 8.190 nan 0.000 0.464 18 K N 2.943 123.242 120.400 -0.167 0.000 2.323 18 K HA 0.879 5.199 4.320 -0.000 0.000 0.259 18 K C -0.481 176.036 176.600 -0.138 0.000 0.947 18 K CA -0.058 56.095 56.287 -0.224 0.000 0.819 18 K CB 1.976 34.371 32.500 -0.175 0.000 1.109 18 K HN 0.954 nan 8.250 nan 0.000 0.429 19 A N 1.093 123.764 122.820 -0.247 0.000 2.593 19 A HA 0.960 5.280 4.320 -0.000 0.000 0.290 19 A C -0.580 176.943 177.584 -0.102 0.000 1.126 19 A CA -0.204 51.846 52.037 0.022 0.000 0.695 19 A CB 1.686 20.698 19.000 0.022 0.000 1.290 19 A HN 0.784 nan 8.150 nan 0.000 0.414 20 G N -1.322 107.493 108.800 0.026 0.000 2.352 20 G HA2 0.504 4.463 3.960 -0.000 0.000 0.283 20 G HA3 0.504 4.463 3.960 -0.000 0.000 0.283 20 G C -1.664 173.146 174.900 -0.149 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 1.369 121.519 119.950 0.334 0.000 2.443 21 F HA 0.699 5.226 4.527 -0.000 0.000 0.335 21 F C 1.014 176.930 175.800 0.193 0.000 1.104 21 F CA -0.044 58.081 58.000 0.208 0.000 1.013 21 F CB 2.063 41.141 39.000 0.131 0.000 1.136 21 F HN 0.738 nan 8.300 nan 0.000 0.470 22 A N 1.980 124.925 122.820 0.207 0.000 2.520 22 A HA 0.463 4.782 4.320 -0.000 0.000 0.245 22 A C 1.120 178.787 177.584 0.139 0.000 1.072 22 A CA 0.933 53.003 52.037 0.055 0.000 0.761 22 A CB -0.675 18.355 19.000 0.049 0.000 1.004 22 A HN 1.433 nan 8.150 nan 0.000 0.499 23 G N 2.207 111.063 108.800 0.094 0.000 2.659 23 G HA2 -0.169 3.790 3.960 -0.000 0.000 0.202 23 G HA3 -0.169 3.790 3.960 -0.000 0.000 0.202 23 G C 0.042 175.035 174.900 0.154 0.000 1.186 23 G CA 0.117 45.285 45.100 0.113 0.000 0.783 23 G HN 0.763 nan 8.290 nan 0.000 0.521 24 D N 1.415 121.967 120.400 0.254 0.000 2.364 24 D HA 0.251 4.890 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 0.646 41.652 40.800 0.344 0.000 1.190 24 D HN 0.291 nan 8.370 nan 0.000 0.449 25 D N -0.792 119.737 120.400 0.214 0.000 2.333 25 D HA 0.175 4.815 4.640 -0.000 0.000 0.208 25 D C 0.180 176.619 176.300 0.231 0.000 0.984 25 D CA 0.491 54.608 54.000 0.196 0.000 0.873 25 D CB 0.683 41.551 40.800 0.113 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 0.122 0.000 2.606 26 A HA 0.504 4.824 4.320 -0.000 0.000 0.293 26 A C -2.713 174.419 177.584 -0.753 0.000 1.082 26 A CA -1.178 50.747 52.037 -0.185 0.000 0.685 26 A CB 1.559 20.483 19.000 -0.126 0.000 1.284 26 A HN -0.245 nan 8.150 nan 0.000 0.408 27 P HA 0.109 nan 4.420 nan 0.000 0.264 27 P C 0.172 177.046 177.300 -0.710 0.000 1.193 27 P CA 0.105 62.270 63.100 -1.557 0.000 0.763 27 P CB 0.892 31.635 31.700 -1.595 0.000 0.810 28 R N 3.299 123.530 120.500 -0.449 0.000 2.148 28 R HA 0.112 4.452 4.340 -0.000 0.000 0.223 28 R C 0.394 176.604 176.300 -0.149 0.000 1.088 28 R CA 1.089 57.086 56.100 -0.172 0.000 0.985 28 R CB -0.304 30.001 30.300 0.008 0.000 0.880 28 R HN 0.619 nan 8.270 nan 0.000 0.451 29 A N -0.447 122.261 122.820 -0.187 0.000 2.381 29 A HA 0.635 4.955 4.320 -0.000 0.000 0.299 29 A C -1.545 176.039 177.584 -0.001 0.000 1.049 29 A CA -0.686 51.338 52.037 -0.022 0.000 0.715 29 A CB 1.913 20.965 19.000 0.087 0.000 1.222 29 A HN -0.032 nan 8.150 nan 0.000 0.428 30 V N 2.731 122.711 119.914 0.110 0.000 2.623 30 V HA 0.816 4.936 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 -0.482 61.855 62.300 0.061 0.000 0.882 30 V CB 0.857 32.666 31.823 -0.024 0.000 1.002 30 V HN 1.173 nan 8.190 nan 0.000 0.424 31 F N 3.589 123.522 119.950 -0.029 0.000 2.703 31 F HA 0.826 5.353 4.527 -0.000 0.000 0.308 31 F C -3.136 172.646 175.800 -0.030 0.000 1.126 31 F CA -2.423 55.567 58.000 -0.017 0.000 0.959 31 F CB 1.338 40.341 39.000 0.005 0.000 1.297 31 F HN 0.316 nan 8.300 nan 0.000 0.441 32 P HA 0.021 nan 4.420 nan 0.000 0.269 32 P C -0.257 176.999 177.300 -0.073 0.000 1.209 32 P CA 0.017 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 2.350 117.943 115.700 -0.179 0.000 3.548 33 S HA 0.262 4.731 4.470 -0.000 0.000 0.195 33 S C 0.332 174.725 174.600 -0.346 0.000 1.432 33 S CA -0.582 57.482 58.200 -0.226 0.000 1.087 33 S CB -1.274 61.824 63.200 -0.170 0.000 1.337 33 S HN 0.185 nan 8.310 nan 0.000 0.505 34 I N 0.357 120.730 120.570 -0.328 0.000 2.957 34 I HA 0.671 4.841 4.170 -0.000 0.000 0.310 34 I C -0.477 175.507 176.117 -0.221 0.000 1.063 34 I CA -1.278 59.779 61.300 -0.406 0.000 1.033 34 I CB 1.440 39.175 38.000 -0.441 0.000 1.230 34 I HN -0.172 nan 8.210 nan 0.000 0.447 35 V N 1.562 121.365 119.914 -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 -0.438 61.799 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 3.128 111.918 108.800 -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 -0.826 174.111 174.900 0.063 0.000 1.127 36 G CA -0.679 44.429 45.100 0.014 0.000 0.885 36 G HN 0.498 nan 8.290 nan 0.000 0.477 37 R N 2.273 122.795 120.500 0.037 0.000 2.435 37 R HA 0.437 4.777 4.340 -0.000 0.000 0.308 37 R C -2.454 173.868 176.300 0.037 0.000 0.975 37 R CA -2.336 53.785 56.100 0.035 0.000 0.867 37 R CB 1.889 32.190 30.300 0.002 0.000 1.171 37 R HN 0.344 nan 8.270 nan 0.000 0.470 38 P HA -0.018 nan 4.420 nan 0.000 0.262 38 P C -0.239 177.048 177.300 -0.022 0.000 1.199 38 P CA 0.124 63.254 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 2.025 122.481 120.500 -0.073 0.000 2.241 39 R HA -0.068 4.271 4.340 -0.000 0.000 0.224 39 R C 0.241 176.232 176.300 -0.515 0.000 1.101 39 R CA 1.051 56.991 56.100 -0.266 0.000 0.995 39 R CB -0.367 29.741 30.300 -0.321 0.000 0.870 39 R HN 0.713 nan 8.270 nan 0.000 0.463 40 H N -1.139 117.941 119.070 0.017 0.000 2.928 40 H HA 0.237 4.793 4.556 -0.000 0.000 0.371 40 H C -0.648 174.692 175.328 0.019 0.000 1.186 40 H CA -0.889 55.168 56.048 0.015 0.000 1.134 40 H CB 1.191 30.959 29.762 0.010 0.000 1.824 40 H HN -0.242 nan 8.280 nan 0.000 0.554 41 Q N 1.113 120.999 119.800 0.143 0.000 2.261 41 Q HA 0.586 4.926 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 -0.093 55.761 55.803 0.086 0.000 0.915 41 Q CB 1.700 30.472 28.738 0.057 0.000 1.204 41 Q HN 0.975 nan 8.270 nan 0.000 0.421 42 G N -0.266 108.572 108.800 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 -2.792 117.150 119.914 0.047 0.000 3.130 43 V HA 0.901 5.021 4.120 -0.000 0.000 0.310 43 V C 0.014 176.138 176.094 0.049 0.000 1.158 43 V CA -1.354 60.977 62.300 0.053 0.000 1.029 43 V CB 2.005 33.851 31.823 0.038 0.000 1.057 43 V HN 0.911 nan 8.190 nan 0.000 0.436 44 M N 1.473 121.110 119.600 0.061 0.000 2.291 44 M HA 0.459 4.939 4.480 -0.000 0.000 0.324 44 M C -0.039 176.282 176.300 0.035 0.000 1.148 44 M CA -0.656 54.673 55.300 0.047 0.000 1.104 44 M CB 1.334 33.971 32.600 0.060 0.000 1.483 44 M HN 0.580 nan 8.290 nan 0.000 0.467 45 V N 2.509 122.438 119.914 0.025 0.000 2.434 45 V HA 0.257 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 -0.352 31.480 31.823 0.014 0.000 0.978 45 V HN 1.179 nan 8.190 nan 0.000 0.474 46 G N 4.470 113.282 108.800 0.020 0.000 2.234 46 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.235 46 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.235 46 G C -0.120 174.793 174.900 0.020 0.000 0.997 46 G CA 0.204 45.315 45.100 0.018 0.000 0.623 46 G HN 0.531 nan 8.290 nan 0.000 0.514 47 M N 1.000 120.617 119.600 0.027 0.000 2.494 47 M HA 0.682 5.162 4.480 -0.000 0.000 0.300 47 M C 1.099 177.412 176.300 0.021 0.000 1.189 47 M CA 0.495 55.811 55.300 0.028 0.000 0.982 47 M CB 1.424 34.051 32.600 0.045 0.000 1.534 47 M HN 0.382 nan 8.290 nan 0.000 0.488 48 G N -0.098 108.708 108.800 0.011 0.000 2.522 48 G HA2 0.320 4.279 3.960 -0.000 0.000 0.304 48 G HA3 0.320 4.279 3.960 -0.000 0.000 0.304 48 G C -0.814 174.088 174.900 0.003 0.000 1.210 48 G CA -0.609 44.494 45.100 0.004 0.000 0.960 48 G HN 0.546 nan 8.290 nan 0.000 0.497 49 Q N 0.209 120.010 119.800 0.001 0.000 2.286 49 Q HA 0.072 4.411 4.340 -0.000 0.000 0.290 49 Q C -0.226 175.751 176.000 -0.037 0.000 1.049 49 Q CA 0.813 56.616 55.803 -0.001 0.000 0.923 49 Q CB 0.867 29.605 28.738 0.000 0.000 1.183 49 Q HN 0.269 nan 8.270 nan 0.000 0.383 50 K N 2.702 123.070 120.400 -0.054 0.000 2.345 50 K HA 0.089 4.409 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 55.866 56.287 -0.168 0.000 0.801 50 K CB 1.309 33.586 32.500 -0.373 0.000 1.137 50 K HN 0.614 nan 8.250 nan 0.000 0.424 51 D N 0.408 120.725 120.400 -0.138 0.000 2.289 51 D HA -0.045 4.595 4.640 -0.000 0.000 0.207 51 D C 0.272 176.520 176.300 -0.086 0.000 0.966 51 D CA 0.346 54.295 54.000 -0.085 0.000 0.868 51 D CB 0.638 41.394 40.800 -0.074 0.000 0.943 51 D HN 0.185 nan 8.370 nan 0.000 0.514 52 S N -1.770 113.820 115.700 -0.184 0.000 2.565 52 S HA 0.534 5.004 4.470 -0.000 0.000 0.269 52 S C -2.245 172.197 174.600 -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 64.213 63.200 -0.103 0.000 1.122 52 S HN 0.111 nan 8.310 nan 0.000 0.462 53 Y N 0.499 120.756 120.300 -0.071 0.000 2.524 53 Y HA 0.724 5.274 4.550 -0.000 0.000 0.347 53 Y C -0.547 175.267 175.900 -0.143 0.000 1.005 53 Y CA -0.553 57.492 58.100 -0.092 0.000 1.025 53 Y CB 2.162 40.578 38.460 -0.074 0.000 1.275 53 Y HN 0.506 nan 8.280 nan 0.000 0.460 54 V N 1.879 121.758 119.914 -0.058 0.000 2.841 54 V HA 0.797 4.916 4.120 -0.000 0.000 0.310 54 V C 0.318 176.246 176.094 -0.276 0.000 1.090 54 V CA -0.253 61.914 62.300 -0.221 0.000 0.930 54 V CB 1.320 32.915 31.823 -0.379 0.000 1.014 54 V HN 1.105 nan 8.190 nan 0.000 0.425 55 G N 3.935 112.669 108.800 -0.110 0.000 2.531 55 G HA2 -0.291 3.668 3.960 -0.000 0.000 0.274 55 G HA3 -0.291 3.668 3.960 -0.000 0.000 0.274 55 G C 0.367 175.263 174.900 -0.008 0.000 1.159 55 G CA 0.950 46.077 45.100 0.045 0.000 0.969 55 G HN 0.754 nan 8.290 nan 0.000 0.554 56 D N 0.582 120.982 120.400 -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 1.316 55.313 54.000 -0.005 0.000 0.835 56 D CB -0.029 40.776 40.800 0.008 0.000 0.966 56 D HN 0.523 nan 8.370 nan 0.000 0.476 57 E N 0.159 120.344 120.200 -0.025 0.000 2.204 57 E HA -0.138 4.211 4.350 -0.000 0.000 0.195 57 E C 1.983 178.493 176.600 -0.149 0.000 0.990 57 E CA 0.646 57.022 56.400 -0.040 0.000 0.821 57 E CB 0.010 29.781 29.700 0.119 0.000 0.750 57 E HN 0.287 nan 8.360 nan 0.000 0.477 58 A N 0.602 123.371 122.820 -0.085 0.000 1.970 58 A HA -0.170 4.149 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 1.051 53.020 52.037 -0.112 0.000 0.645 58 A CB -0.160 18.799 19.000 -0.068 0.000 0.816 58 A HN 0.071 nan 8.150 nan 0.000 0.447 59 Q N 0.786 120.532 119.800 -0.090 0.000 2.049 59 Q HA -0.116 4.224 4.340 -0.000 0.000 0.198 59 Q C 2.337 178.294 176.000 -0.070 0.000 0.971 59 Q CA 2.429 58.192 55.803 -0.067 0.000 0.833 59 Q CB -0.482 28.233 28.738 -0.039 0.000 0.896 59 Q HN 0.706 nan 8.270 nan 0.000 0.434 60 S N -0.341 115.313 115.700 -0.078 0.000 2.399 60 S HA -0.124 4.346 4.470 -0.000 0.000 0.231 60 S C 1.259 175.796 174.600 -0.105 0.000 1.022 60 S CA 1.159 59.314 58.200 -0.076 0.000 0.983 60 S CB -0.205 62.955 63.200 -0.068 0.000 0.803 60 S HN 0.319 nan 8.310 nan 0.000 0.480 61 K N 1.251 121.548 120.400 -0.172 0.000 2.570 61 K HA 0.232 4.552 4.320 -0.000 0.000 0.210 61 K C 1.687 178.194 176.600 -0.154 0.000 1.048 61 K CA -0.246 55.919 56.287 -0.204 0.000 1.167 61 K CB 0.226 32.487 32.500 -0.398 0.000 0.892 61 K HN 0.539 nan 8.250 nan 0.000 0.480 62 R N -0.334 120.107 120.500 -0.099 0.000 2.152 62 R HA -0.069 4.271 4.340 -0.000 0.000 0.232 62 R C 1.801 178.078 176.300 -0.038 0.000 1.117 62 R CA 1.491 57.551 56.100 -0.067 0.000 0.981 62 R CB -0.611 29.665 30.300 -0.041 0.000 0.870 62 R HN 0.131 nan 8.270 nan 0.000 0.451 63 G N 2.454 111.235 108.800 -0.032 0.000 2.448 63 G HA2 -0.175 3.785 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 1.471 176.378 174.900 0.011 0.000 1.127 63 G CA 0.927 46.023 45.100 -0.007 0.000 0.766 63 G HN 0.564 nan 8.290 nan 0.000 0.552 64 I N -2.186 118.383 120.570 -0.001 0.000 3.976 64 I HA 0.490 4.660 4.170 -0.000 0.000 0.337 64 I C -0.149 175.985 176.117 0.029 0.000 1.359 64 I CA -0.389 60.941 61.300 0.050 0.000 1.098 64 I CB 0.181 38.212 38.000 0.052 0.000 1.027 64 I HN -0.144 nan 8.210 nan 0.000 0.394 65 L N 0.591 121.809 121.223 -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 -0.163 114.383 114.554 -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 0.682 69.540 68.868 -0.018 0.000 0.930 66 T HN 0.284 nan 8.240 nan 0.000 0.451 67 L N 3.237 124.453 121.223 -0.012 0.000 2.349 67 L HA 0.480 4.820 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 -0.323 54.496 54.840 -0.035 0.000 0.820 67 L CB 0.845 42.886 42.059 -0.032 0.000 1.135 67 L HN 0.654 nan 8.230 nan 0.000 0.445 68 K N 2.966 123.326 120.400 -0.067 0.000 2.501 68 K HA 0.381 4.700 4.320 -0.000 0.000 0.252 68 K C -1.610 174.936 176.600 -0.089 0.000 0.934 68 K CA -0.652 55.627 56.287 -0.013 0.000 0.797 68 K CB 2.253 34.740 32.500 -0.021 0.000 1.270 68 K HN 0.218 nan 8.250 nan 0.000 0.431 69 Y N 2.227 122.473 120.300 -0.091 0.000 2.518 69 Y HA 0.173 4.723 4.550 -0.000 0.000 0.344 69 Y C -1.666 174.146 175.900 -0.147 0.000 0.982 69 Y CA -1.909 56.121 58.100 -0.117 0.000 1.234 69 Y CB 0.923 39.312 38.460 -0.118 0.000 1.114 69 Y HN 0.540 nan 8.280 nan 0.000 0.515 70 P HA -0.108 nan 4.420 nan 0.000 0.221 70 P C -0.231 176.949 177.300 -0.201 0.000 1.145 70 P CA 1.431 64.426 63.100 -0.175 0.000 0.795 70 P CB 0.414 31.957 31.700 -0.261 0.000 0.775 71 I N 0.201 120.689 120.570 -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 -0.108 0.000 1.027 71 I CA -0.569 60.648 61.300 -0.138 0.000 1.161 71 I CB 1.249 39.172 38.000 -0.128 0.000 1.300 71 I HN -0.213 nan 8.210 nan 0.000 0.463 72 E N 6.022 126.148 120.200 -0.123 0.000 2.081 72 E HA 0.184 4.534 4.350 -0.000 0.000 0.281 72 E C -0.398 176.136 176.600 -0.111 0.000 0.986 72 E CA -0.401 55.887 56.400 -0.187 0.000 0.796 72 E CB 0.532 30.146 29.700 -0.144 0.000 1.085 72 E HN 0.466 nan 8.360 nan 0.000 0.398 73 H N 2.235 121.275 119.070 -0.050 0.000 2.839 73 H HA -0.220 4.336 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 1.102 57.128 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 -1.161 107.682 108.800 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 0.275 175.200 174.900 0.042 0.000 0.998 74 G CA 0.276 45.419 45.100 0.072 0.000 0.621 74 G HN 0.392 nan 8.290 nan 0.000 0.524 75 I N 1.629 122.217 120.570 0.032 0.000 2.385 75 I HA 0.440 4.610 4.170 -0.000 0.000 0.294 75 I C 0.980 177.039 176.117 -0.097 0.000 0.988 75 I CA -1.598 59.705 61.300 0.005 0.000 1.265 75 I CB 1.258 39.286 38.000 0.046 0.000 1.388 75 I HN 0.048 nan 8.210 nan 0.000 0.480 76 I N 5.640 126.087 120.570 -0.204 0.000 2.436 76 I HA 0.024 4.194 4.170 -0.000 0.000 0.289 76 I C 1.314 177.141 176.117 -0.483 0.000 1.083 76 I CA 0.407 61.412 61.300 -0.491 0.000 1.372 76 I CB 0.524 37.942 38.000 -0.971 0.000 1.408 76 I HN 0.621 nan 8.210 nan 0.000 0.516 77 T N 3.561 117.895 114.554 -0.366 0.000 3.039 77 T HA 0.039 4.388 4.350 -0.000 0.000 0.250 77 T C 0.604 175.150 174.700 -0.256 0.000 1.052 77 T CA 0.509 62.475 62.100 -0.223 0.000 1.125 77 T CB -0.066 68.727 68.868 -0.125 0.000 0.908 77 T HN 0.452 nan 8.240 nan 0.000 0.473 78 N N -0.162 118.336 118.700 -0.337 0.000 2.483 78 N HA 0.229 4.968 4.740 -0.000 0.000 0.267 78 N C -0.596 174.733 175.510 -0.300 0.000 0.998 78 N CA -0.697 52.221 53.050 -0.220 0.000 0.918 78 N CB 0.741 39.161 38.487 -0.112 0.000 1.215 78 N HN 0.124 nan 8.380 nan 0.000 0.500 79 W N 1.352 122.646 121.300 -0.010 0.000 2.584 79 W HA 0.034 4.694 4.660 -0.000 0.000 0.264 79 W C 1.976 178.500 176.519 0.008 0.000 1.264 79 W CA 0.106 57.453 57.345 0.004 0.000 1.306 79 W CB 0.232 29.724 29.460 0.054 0.000 1.110 79 W HN 0.621 nan 8.180 nan 0.000 0.606 80 D N 0.625 121.119 120.400 0.157 0.000 2.091 80 D HA -0.181 4.459 4.640 -0.000 0.000 0.199 80 D C 1.076 177.400 176.300 0.038 0.000 0.980 80 D CA 1.534 55.595 54.000 0.102 0.000 0.831 80 D CB -0.208 40.635 40.800 0.073 0.000 0.987 80 D HN -0.007 nan 8.370 nan 0.000 0.460 81 D N -0.011 120.375 120.400 -0.023 0.000 2.264 81 D HA -0.106 4.534 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 0.487 54.441 54.000 -0.077 0.000 0.864 81 D CB -0.179 40.561 40.800 -0.100 0.000 0.933 81 D HN 0.274 nan 8.370 nan 0.000 0.499 82 M N 0.469 119.929 119.600 -0.234 0.000 2.160 82 M HA -0.047 4.433 4.480 -0.000 0.000 0.264 82 M C 1.878 177.928 176.300 -0.416 0.000 1.073 82 M CA 1.319 56.318 55.300 -0.502 0.000 1.142 82 M CB -0.146 32.030 32.600 -0.707 0.000 1.358 82 M HN -0.101 nan 8.290 nan 0.000 0.422 83 E N -0.232 119.970 120.200 0.004 0.000 2.160 83 E HA -0.258 4.091 4.350 -0.000 0.000 0.195 83 E C 1.851 178.690 176.600 0.399 0.000 0.991 83 E CA 1.350 58.008 56.400 0.430 0.000 0.810 83 E CB -0.012 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 0.165 0.000 2.026 84 K HA -0.119 4.200 4.320 -0.000 0.000 0.208 84 K C 2.208 178.903 176.600 0.157 0.000 1.048 84 K CA 1.606 57.978 56.287 0.141 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 -0.305 120.262 120.570 -0.004 0.000 2.286 85 I HA -0.286 3.884 4.170 -0.000 0.000 0.248 85 I C 2.080 178.248 176.117 0.086 0.000 1.115 85 I CA 0.947 62.253 61.300 0.010 0.000 1.392 85 I CB -0.320 37.565 38.000 -0.193 0.000 1.065 85 I HN 0.344 nan 8.210 nan 0.000 0.418 86 W N 0.846 122.157 121.300 0.017 0.000 2.355 86 W HA -0.204 4.456 4.660 -0.000 0.000 0.309 86 W C 2.680 178.954 176.519 -0.409 0.000 1.206 86 W CA 1.625 58.763 57.345 -0.345 0.000 1.284 86 W CB -1.381 27.866 29.460 -0.355 0.000 1.145 86 W HN 0.320 nan 8.180 nan 0.000 0.502 87 H N -1.402 117.871 119.070 0.339 0.000 2.319 87 H HA -0.266 4.290 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 2.698 59.062 56.048 0.527 0.000 1.285 87 H CB -0.445 29.672 29.762 0.592 0.000 1.368 87 H HN 0.061 nan 8.280 nan 0.000 0.495 88 H N -0.636 118.659 119.070 0.375 0.000 2.352 88 H HA -0.119 4.437 4.556 -0.000 0.000 0.299 88 H C 2.049 177.421 175.328 0.074 0.000 1.097 88 H CA 2.343 58.519 56.048 0.214 0.000 1.311 88 H CB -0.292 29.547 29.762 0.128 0.000 1.377 88 H HN 0.415 nan 8.280 nan 0.000 0.504 89 T N 0.083 114.654 114.554 0.029 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 1.483 63.547 62.100 -0.061 0.000 1.144 89 T CB -0.466 68.350 68.868 -0.088 0.000 0.866 89 T HN 0.172 nan 8.240 nan 0.000 0.434 90 F N 0.471 120.309 119.950 -0.188 0.000 2.060 90 F HA 0.085 4.612 4.527 -0.000 0.000 0.295 90 F C 2.246 177.840 175.800 -0.344 0.000 1.120 90 F CA 0.400 58.163 58.000 -0.395 0.000 1.205 90 F CB -1.269 37.298 39.000 -0.720 0.000 0.986 90 F HN 0.135 nan 8.300 nan 0.000 0.470 91 Y N -0.103 120.224 120.300 0.045 0.000 2.337 91 Y HA -0.048 4.501 4.550 -0.000 0.000 0.293 91 Y C 1.828 177.695 175.900 -0.055 0.000 1.123 91 Y CA 1.258 59.349 58.100 -0.015 0.000 1.201 91 Y CB -0.869 37.559 38.460 -0.054 0.000 1.011 91 Y HN 0.144 nan 8.280 nan 0.000 0.545 92 N N -1.270 117.422 118.700 -0.015 0.000 2.571 92 N HA -0.050 4.690 4.740 -0.000 0.000 0.195 92 N C 1.515 176.892 175.510 -0.222 0.000 1.040 92 N CA 0.407 53.366 53.050 -0.152 0.000 0.890 92 N CB 0.078 38.367 38.487 -0.329 0.000 1.233 92 N HN 0.011 nan 8.380 nan 0.000 0.435 93 E N 1.257 121.243 120.200 -0.357 0.000 2.015 93 E HA -0.013 4.337 4.350 -0.000 0.000 0.191 93 E C 1.802 178.343 176.600 -0.099 0.000 0.991 93 E CA 0.931 57.174 56.400 -0.261 0.000 0.802 93 E CB -0.083 29.431 29.700 -0.309 0.000 0.759 93 E HN 0.365 nan 8.360 nan 0.000 0.447 94 L N -0.283 120.902 121.223 -0.063 0.000 2.529 94 L HA 0.190 4.530 4.340 -0.000 0.000 0.223 94 L C 0.559 177.474 176.870 0.075 0.000 1.113 94 L CA -0.001 54.848 54.840 0.014 0.000 0.861 94 L CB -0.012 41.988 42.059 -0.098 0.000 1.012 94 L HN 0.059 nan 8.230 nan 0.000 0.461 95 R N -0.071 120.447 120.500 0.030 0.000 3.758 95 R HA -0.152 4.188 4.340 -0.000 0.000 0.299 95 R C -0.031 176.310 176.300 0.068 0.000 1.182 95 R CA 0.679 56.816 56.100 0.061 0.000 0.809 95 R CB -2.297 28.037 30.300 0.058 0.000 1.249 95 R HN 0.358 nan 8.270 nan 0.000 0.497 96 V N -2.987 116.933 119.914 0.011 0.000 2.973 96 V HA 0.842 4.962 4.120 -0.000 0.000 0.314 96 V C 0.655 176.694 176.094 -0.091 0.000 1.066 96 V CA -0.507 61.774 62.300 -0.032 0.000 1.021 96 V CB 1.886 33.579 31.823 -0.216 0.000 1.076 96 V HN 0.179 nan 8.190 nan 0.000 0.462 97 A N 3.289 126.104 122.820 -0.007 0.000 2.289 97 A HA 0.689 5.009 4.320 -0.000 0.000 0.298 97 A C -1.082 176.412 177.584 -0.149 0.000 1.208 97 A CA -1.575 50.438 52.037 -0.040 0.000 0.845 97 A CB 0.601 19.647 19.000 0.077 0.000 1.125 97 A HN 0.817 nan 8.150 nan 0.000 0.517 98 P HA -0.160 nan 4.420 nan 0.000 0.221 98 P C 0.691 177.838 177.300 -0.255 0.000 1.150 98 P CA 1.041 63.785 63.100 -0.592 0.000 0.800 98 P CB 0.202 31.167 31.700 -1.225 0.000 0.787 99 E N 1.066 121.196 120.200 -0.117 0.000 2.515 99 E HA -0.142 4.208 4.350 -0.000 0.000 0.201 99 E C 1.071 177.637 176.600 -0.057 0.000 1.071 99 E CA 0.715 57.084 56.400 -0.051 0.000 0.880 99 E CB -0.570 29.134 29.700 0.005 0.000 0.828 99 E HN 0.508 nan 8.360 nan 0.000 0.540 100 E N 0.722 120.877 120.200 -0.075 0.000 2.812 100 E HA 0.063 4.413 4.350 -0.000 0.000 0.211 100 E C -0.536 175.852 176.600 -0.354 0.000 0.986 100 E CA -0.390 55.905 56.400 -0.175 0.000 1.119 100 E CB -0.124 29.467 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 -1.716 54.225 56.048 -0.178 0.000 1.216 101 H CB 2.313 31.982 29.762 -0.155 0.000 1.529 101 H HN 0.035 nan 8.280 nan 0.000 0.519 102 P HA 0.071 nan 4.420 nan 0.000 0.271 102 P C -0.481 176.669 177.300 -0.250 0.000 1.216 102 P CA -0.101 62.704 63.100 -0.492 0.000 0.776 102 P CB 0.742 31.777 31.700 -1.108 0.000 0.881 103 T N 3.558 118.052 114.554 -0.099 0.000 2.833 103 T HA 0.414 4.763 4.350 -0.000 0.000 0.297 103 T C -0.384 174.494 174.700 0.295 0.000 1.015 103 T CA -0.436 61.699 62.100 0.058 0.000 0.963 103 T CB 0.217 69.039 68.868 -0.077 0.000 0.955 103 T HN 0.238 nan 8.240 nan 0.000 0.449 104 L N 5.463 126.881 121.223 0.325 0.000 2.264 104 L HA 0.627 4.967 4.340 -0.000 0.000 0.289 104 L C -1.039 175.890 176.870 0.097 0.000 1.044 104 L CA -0.538 54.459 54.840 0.261 0.000 0.807 104 L CB 0.316 42.430 42.059 0.091 0.000 1.192 104 L HN 0.562 nan 8.230 nan 0.000 0.425 105 L N 3.542 124.814 121.223 0.082 0.000 2.331 105 L HA 0.688 5.028 4.340 -0.000 0.000 0.268 105 L C 0.120 177.014 176.870 0.040 0.000 1.015 105 L CA -0.713 54.151 54.840 0.039 0.000 0.807 105 L CB 2.182 44.242 42.059 0.003 0.000 1.293 105 L HN 0.629 nan 8.230 nan 0.000 0.451 106 T N -2.147 112.443 114.554 0.059 0.000 2.908 106 T HA 0.646 4.996 4.350 -0.000 0.000 0.290 106 T C -0.724 174.011 174.700 0.060 0.000 1.034 106 T CA -0.812 61.313 62.100 0.041 0.000 1.010 106 T CB 2.191 71.083 68.868 0.040 0.000 1.068 106 T HN 0.742 nan 8.240 nan 0.000 0.481 107 E N 1.089 121.309 120.200 0.033 0.000 2.393 107 E HA 0.733 5.083 4.350 -0.000 0.000 0.265 107 E C -0.605 175.999 176.600 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 1.003 123.828 122.820 0.009 0.000 2.287 108 A HA 0.381 4.701 4.320 -0.000 0.000 0.273 108 A C -1.754 175.768 177.584 -0.103 0.000 1.091 108 A CA -1.355 50.656 52.037 -0.043 0.000 0.817 108 A CB -0.149 18.862 19.000 0.019 0.000 1.069 108 A HN 0.631 nan 8.150 nan 0.000 0.492 109 P HA -0.169 nan 4.420 nan 0.000 0.218 109 P C 0.222 177.451 177.300 -0.119 0.000 1.165 109 P CA 1.618 64.555 63.100 -0.272 0.000 0.922 109 P CB 0.031 31.355 31.700 -0.626 0.000 0.794 110 L N -2.407 118.791 121.223 -0.042 0.000 3.100 110 L HA 0.274 4.614 4.340 -0.000 0.000 0.259 110 L C 0.256 177.151 176.870 0.042 0.000 1.316 110 L CA -0.697 54.147 54.840 0.007 0.000 0.992 110 L CB -0.405 41.670 42.059 0.027 0.000 1.390 110 L HN -0.142 nan 8.230 nan 0.000 0.550 111 N N 2.293 121.018 118.700 0.042 0.000 2.440 111 N HA 0.085 4.825 4.740 -0.000 0.000 0.265 111 N C -2.308 173.257 175.510 0.093 0.000 1.239 111 N CA -1.023 52.073 53.050 0.076 0.000 0.909 111 N CB 0.594 39.129 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 0.419 177.761 177.300 0.069 0.000 1.183 112 P CA 0.099 63.250 63.100 0.085 0.000 0.761 112 P CB 0.467 32.221 31.700 0.090 0.000 0.785 113 K N 2.951 123.367 120.400 0.026 0.000 2.144 113 K HA -0.278 4.042 4.320 -0.000 0.000 0.209 113 K C 1.804 178.248 176.600 -0.260 0.000 1.047 113 K CA 2.072 58.265 56.287 -0.156 0.000 0.927 113 K CB -0.571 31.740 32.500 -0.316 0.000 0.716 113 K HN 0.496 nan 8.250 nan 0.000 0.454 114 A N 1.560 124.308 122.820 -0.120 0.000 1.969 114 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 114 A C 1.722 179.283 177.584 -0.039 0.000 1.169 114 A CA 1.597 53.581 52.037 -0.087 0.000 0.635 114 A CB -0.359 18.617 19.000 -0.039 0.000 0.810 114 A HN 0.257 nan 8.150 nan 0.000 0.445 115 N N -0.457 118.290 118.700 0.079 0.000 2.171 115 N HA -0.091 4.649 4.740 -0.000 0.000 0.184 115 N C 1.803 177.431 175.510 0.197 0.000 1.021 115 N CA 1.326 54.516 53.050 0.233 0.000 0.854 115 N CB -0.399 38.330 38.487 0.404 0.000 0.994 115 N HN 0.556 nan 8.380 nan 0.000 0.426 116 R N 1.216 121.806 120.500 0.151 0.000 2.081 116 R HA -0.055 4.285 4.340 -0.000 0.000 0.235 116 R C 1.453 177.817 176.300 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 30.431 30.300 0.199 0.000 0.856 116 R HN 0.363 nan 8.270 nan 0.000 0.436 117 E N -0.043 120.185 120.200 0.046 0.000 2.110 117 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 117 E C 1.877 178.468 176.600 -0.015 0.000 0.988 117 E CA 1.054 57.474 56.400 0.034 0.000 0.804 117 E CB 0.040 29.728 29.700 -0.020 0.000 0.745 117 E HN 0.076 nan 8.360 nan 0.000 0.458 118 K N 1.601 121.927 120.400 -0.123 0.000 2.031 118 K HA -0.096 4.224 4.320 -0.000 0.000 0.205 118 K C 2.171 178.675 176.600 -0.161 0.000 1.049 118 K CA 1.373 57.473 56.287 -0.311 0.000 0.939 118 K CB -0.196 31.780 32.500 -0.873 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 -0.038 4.442 4.480 -0.000 0.000 0.263 119 M C 1.020 177.336 176.300 0.026 0.000 1.071 119 M CA 1.662 57.123 55.300 0.268 0.000 1.096 119 M CB -0.473 32.409 32.600 0.470 0.000 1.408 119 M HN -0.111 nan 8.290 nan 0.000 0.463 120 T N 0.670 115.215 114.554 -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 1.299 63.331 62.100 -0.113 0.000 1.141 120 T CB -0.216 68.649 68.868 -0.005 0.000 0.873 120 T HN 0.452 nan 8.240 nan 0.000 0.449 121 Q N 0.976 120.758 119.800 -0.029 0.000 2.077 121 Q HA -0.120 4.220 4.340 -0.000 0.000 0.206 121 Q C 2.201 178.226 176.000 0.041 0.000 0.989 121 Q CA 1.647 57.479 55.803 0.048 0.000 0.853 121 Q CB -0.437 28.338 28.738 0.062 0.000 0.907 121 Q HN 0.546 nan 8.270 nan 0.000 0.418 122 I N 0.047 120.652 120.570 0.058 0.000 2.500 122 I HA -0.237 3.933 4.170 -0.000 0.000 0.252 122 I C 2.444 178.645 176.117 0.141 0.000 1.142 122 I CA 0.401 61.779 61.300 0.130 0.000 1.451 122 I CB -0.198 37.995 38.000 0.321 0.000 1.093 122 I HN 0.184 nan 8.210 nan 0.000 0.430 123 M N -0.053 119.551 119.600 0.007 0.000 2.064 123 M HA -0.154 4.325 4.480 -0.000 0.000 0.260 123 M C 2.366 178.604 176.300 -0.103 0.000 1.073 123 M CA 2.094 57.348 55.300 -0.077 0.000 1.124 123 M CB -1.016 31.324 32.600 -0.434 0.000 1.326 123 M HN 0.116 nan 8.290 nan 0.000 0.410 124 F N 0.597 120.481 119.950 -0.109 0.000 2.163 124 F HA -0.092 4.435 4.527 -0.000 0.000 0.297 124 F C 2.415 178.207 175.800 -0.013 0.000 1.094 124 F CA 1.129 59.051 58.000 -0.130 0.000 1.290 124 F CB -0.705 38.037 39.000 -0.429 0.000 1.017 124 F HN 0.296 nan 8.300 nan 0.000 0.483 125 E N -1.037 119.274 120.200 0.186 0.000 2.250 125 E HA -0.067 4.283 4.350 -0.000 0.000 0.192 125 E C 1.939 178.583 176.600 0.072 0.000 0.986 125 E CA 1.453 57.951 56.400 0.163 0.000 0.849 125 E CB -0.067 29.738 29.700 0.176 0.000 0.797 125 E HN 0.427 nan 8.360 nan 0.000 0.482 126 T N -2.458 112.090 114.554 -0.010 0.000 2.990 126 T HA 0.089 4.438 4.350 -0.000 0.000 0.249 126 T C 1.284 175.850 174.700 -0.223 0.000 1.039 126 T CA -0.108 61.904 62.100 -0.147 0.000 1.036 126 T CB -0.095 68.603 68.868 -0.284 0.000 0.994 126 T HN -0.049 nan 8.240 nan 0.000 0.489 127 F N 1.845 121.854 119.950 0.098 0.000 2.717 127 F HA 0.399 4.926 4.527 -0.000 0.000 0.295 127 F C 1.084 176.868 175.800 -0.027 0.000 1.117 127 F CA -0.646 57.382 58.000 0.046 0.000 1.361 127 F CB -0.452 38.546 39.000 -0.003 0.000 1.112 127 F HN 0.200 nan 8.300 nan 0.000 0.594 128 N N 0.850 119.649 118.700 0.166 0.000 2.738 128 N HA -0.180 4.560 4.740 -0.000 0.000 0.249 128 N C -0.635 174.925 175.510 0.083 0.000 1.047 128 N CA 0.579 53.712 53.050 0.138 0.000 0.707 128 N CB -1.438 37.115 38.487 0.109 0.000 0.937 128 N HN 0.109 nan 8.380 nan 0.000 0.545 129 V N -2.043 117.890 119.914 0.031 0.000 2.881 129 V HA 0.421 4.541 4.120 -0.000 0.000 0.303 129 V C -0.487 175.646 176.094 0.065 0.000 1.070 129 V CA -0.607 61.650 62.300 -0.073 0.000 1.074 129 V CB 0.858 32.538 31.823 -0.239 0.000 1.012 129 V HN 0.132 nan 8.190 nan 0.000 0.482 130 P HA 0.037 nan 4.420 nan 0.000 0.215 130 P C 0.393 177.788 177.300 0.159 0.000 1.153 130 P CA 2.123 65.245 63.100 0.036 0.000 0.853 130 P CB 0.283 31.935 31.700 -0.081 0.000 0.788 131 A N -1.399 121.471 122.820 0.084 0.000 2.612 131 A HA 0.738 5.057 4.320 -0.000 0.000 0.293 131 A C -0.734 176.888 177.584 0.063 0.000 1.075 131 A CA -0.591 51.566 52.037 0.200 0.000 0.680 131 A CB 1.150 20.152 19.000 0.003 0.000 1.279 131 A HN 0.105 nan 8.150 nan 0.000 0.411 132 M N -0.452 119.322 119.600 0.291 0.000 3.079 132 M HA 0.931 5.411 4.480 -0.000 0.000 0.277 132 M C -1.068 175.590 176.300 0.596 0.000 1.317 132 M CA -0.709 54.779 55.300 0.313 0.000 0.793 132 M CB 1.389 33.871 32.600 -0.196 0.000 1.690 132 M HN 1.187 nan 8.290 nan 0.000 0.451 133 Y N -0.827 119.629 120.300 0.260 0.000 2.457 133 Y HA 0.648 5.197 4.550 -0.000 0.000 0.322 133 Y C -2.363 173.582 175.900 0.075 0.000 1.218 133 Y CA -1.093 57.097 58.100 0.150 0.000 1.116 133 Y CB 1.677 40.182 38.460 0.074 0.000 1.335 133 Y HN 0.717 nan 8.280 nan 0.000 0.452 134 V N 5.711 125.383 119.914 -0.403 0.000 2.350 134 V HA 0.819 4.938 4.120 -0.000 0.000 0.285 134 V C 0.034 175.917 176.094 -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 -0.327 177.229 177.584 -0.045 0.000 1.119 135 A CA -0.548 51.462 52.037 -0.045 0.000 0.823 135 A CB 0.538 19.574 19.000 0.060 0.000 1.097 135 A HN 0.757 nan 8.150 nan 0.000 0.491 136 I N 1.220 121.763 120.570 -0.046 0.000 2.472 136 I HA 0.061 4.230 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 1.322 39.280 38.000 -0.071 0.000 1.417 136 I HN 0.902 nan 8.210 nan 0.000 0.521 137 Q N 4.203 123.978 119.800 -0.042 0.000 1.993 137 Q HA -0.219 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 2.001 57.792 55.803 -0.020 0.000 0.837 137 Q CB -0.272 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 0.443 123.234 122.820 -0.048 0.000 1.997 138 A HA -0.196 4.123 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 1.661 53.678 52.037 -0.034 0.000 0.645 138 A CB -0.836 18.126 19.000 -0.064 0.000 0.813 138 A HN 0.244 nan 8.150 nan 0.000 0.454 139 V N -0.214 119.685 119.914 -0.025 0.000 2.427 139 V HA -0.225 3.894 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 1.872 64.168 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 0.033 0.000 2.156 140 L HA -0.080 4.259 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 1.099 55.984 54.840 0.075 0.000 0.770 140 L CB -0.562 41.512 42.059 0.026 0.000 0.914 140 L HN 0.251 nan 8.230 nan 0.000 0.439 141 S N 0.203 115.935 115.700 0.054 0.000 2.368 141 S HA -0.162 4.307 4.470 -0.000 0.000 0.225 141 S C 1.890 176.513 174.600 0.039 0.000 1.030 141 S CA 1.187 59.413 58.200 0.044 0.000 0.999 141 S CB -0.238 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 0.540 121.792 121.223 0.049 0.000 2.012 142 L HA -0.106 4.233 4.340 -0.000 0.000 0.210 142 L C 2.072 178.976 176.870 0.056 0.000 1.073 142 L CA 1.787 56.654 54.840 0.045 0.000 0.748 142 L CB -0.750 41.336 42.059 0.046 0.000 0.891 142 L HN 0.402 nan 8.230 nan 0.000 0.431 143 Y N 0.029 120.309 120.300 -0.034 0.000 2.242 143 Y HA -0.146 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 1.282 59.358 58.100 -0.040 0.000 1.181 143 Y CB -0.585 37.844 38.460 -0.052 0.000 0.989 143 Y HN 0.217 nan 8.280 nan 0.000 0.527 144 A N -0.743 121.963 122.820 -0.191 0.000 2.125 144 A HA -0.108 4.212 4.320 -0.000 0.000 0.219 144 A C 2.118 179.605 177.584 -0.163 0.000 1.156 144 A CA 1.463 53.373 52.037 -0.212 0.000 0.671 144 A CB -1.026 17.939 19.000 -0.057 0.000 0.794 144 A HN 0.483 nan 8.150 nan 0.000 0.459 145 S N -1.823 113.809 115.700 -0.114 0.000 2.622 145 S HA 0.424 4.893 4.470 -0.000 0.000 0.236 145 S C 1.332 175.874 174.600 -0.096 0.000 0.956 145 S CA 0.887 59.040 58.200 -0.079 0.000 0.971 145 S CB -0.543 62.636 63.200 -0.036 0.000 0.782 145 S HN 1.789 nan 8.310 nan 0.000 0.468 146 G N 2.388 111.084 108.800 -0.174 0.000 2.498 146 G HA2 -0.352 3.607 3.960 -0.000 0.000 0.229 146 G HA3 -0.352 3.607 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 0.437 120.915 120.500 -0.037 0.000 2.574 147 R HA 0.667 5.007 4.340 -0.000 0.000 0.266 147 R C 1.118 177.451 176.300 0.056 0.000 1.157 147 R CA 0.598 56.702 56.100 0.006 0.000 1.187 147 R CB 0.348 30.644 30.300 -0.007 0.000 1.179 147 R HN 0.499 nan 8.270 nan 0.000 0.600 148 T N -3.820 110.744 114.554 0.017 0.000 2.975 148 T HA 0.166 4.515 4.350 -0.000 0.000 0.261 148 T C 0.024 174.684 174.700 -0.066 0.000 0.984 148 T CA -0.191 61.910 62.100 0.000 0.000 0.911 148 T CB 0.394 69.249 68.868 -0.022 0.000 1.127 148 T HN 0.576 nan 8.240 nan 0.000 0.514 149 T N 1.119 115.622 114.554 -0.085 0.000 2.886 149 T HA 0.750 5.099 4.350 -0.000 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 1.198 109.992 108.800 -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 -2.199 172.695 174.900 -0.010 0.000 1.300 150 G CA -0.765 44.334 45.100 -0.001 0.000 0.843 150 G HN 0.865 nan 8.290 nan 0.000 0.527 151 I N 0.436 120.996 120.570 -0.017 0.000 2.466 151 I HA 0.653 4.823 4.170 -0.000 0.000 0.289 151 I C -0.829 175.280 176.117 -0.013 0.000 1.026 151 I CA -1.063 60.218 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 0.343 nan 8.210 nan 0.000 0.429 152 V N 7.882 127.788 119.914 -0.013 0.000 2.407 152 V HA 0.271 4.391 4.120 -0.000 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 1.489 33.310 31.823 -0.003 0.000 0.983 152 V HN 0.570 nan 8.190 nan 0.000 0.459 153 L N 4.912 126.149 121.223 0.023 0.000 2.255 153 L HA 0.585 4.924 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 0.266 55.125 54.840 0.032 0.000 0.816 153 L CB 0.915 42.997 42.059 0.039 0.000 1.197 153 L HN 0.628 nan 8.230 nan 0.000 0.427 154 D N 2.896 123.327 120.400 0.050 0.000 2.308 154 D HA 0.504 5.143 4.640 -0.000 0.000 0.242 154 D C -1.420 174.915 176.300 0.058 0.000 1.059 154 D CA 0.021 54.053 54.000 0.053 0.000 0.830 154 D CB 1.861 42.699 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 0.682 5.152 4.470 -0.000 0.000 0.276 155 S C 0.002 174.601 174.600 -0.001 0.000 1.165 155 S CA -0.383 57.823 58.200 0.011 0.000 1.047 155 S CB 0.736 63.932 63.200 -0.006 0.000 1.056 155 S HN 0.550 nan 8.310 nan 0.000 0.481 156 G N 2.688 111.495 108.800 0.011 0.000 3.387 156 G HA2 0.264 4.223 3.960 -0.000 0.000 0.194 156 G HA3 0.264 4.223 3.960 -0.000 0.000 0.194 156 G C 0.248 175.148 174.900 0.001 0.000 1.417 156 G CA 0.122 45.224 45.100 0.002 0.000 0.777 156 G HN 0.587 nan 8.290 nan 0.000 0.721 157 D N -1.397 119.007 120.400 0.006 0.000 2.338 157 D HA 0.161 4.801 4.640 -0.000 0.000 0.224 157 D C 2.202 178.498 176.300 -0.008 0.000 0.967 157 D CA 1.337 55.336 54.000 -0.002 0.000 0.896 157 D CB 0.163 40.963 40.800 0.001 0.000 1.028 157 D HN 0.363 nan 8.370 nan 0.000 0.493 158 G N -0.504 108.298 108.800 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 0.085 175.105 174.900 0.200 0.000 1.115 158 G CA 0.387 45.510 45.100 0.038 0.000 0.782 158 G HN 0.211 nan 8.290 nan 0.000 0.524 159 V N -1.437 118.540 119.914 0.105 0.000 2.914 159 V HA 0.787 4.907 4.120 -0.000 0.000 0.314 159 V C -0.599 175.464 176.094 -0.051 0.000 1.084 159 V CA -0.819 61.479 62.300 -0.003 0.000 0.963 159 V CB 1.467 33.261 31.823 -0.048 0.000 1.025 159 V HN -0.076 nan 8.190 nan 0.000 0.432 160 T N 1.494 115.949 114.554 -0.165 0.000 2.885 160 T HA 0.756 5.106 4.350 -0.000 0.000 0.285 160 T C -1.039 173.515 174.700 -0.243 0.000 1.019 160 T CA -0.243 61.783 62.100 -0.124 0.000 1.010 160 T CB 1.184 69.988 68.868 -0.107 0.000 1.022 160 T HN 0.948 nan 8.240 nan 0.000 0.466 161 H N 0.665 119.714 119.070 -0.035 0.000 3.008 161 H HA 0.513 5.069 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 55.136 56.048 -0.039 0.000 1.117 161 H CB 1.496 31.238 29.762 -0.033 0.000 1.857 161 H HN 0.481 nan 8.280 nan 0.000 0.547 162 N N 0.591 119.363 118.700 0.120 0.000 2.448 162 N HA 0.444 5.183 4.740 -0.000 0.000 0.279 162 N C -1.689 173.821 175.510 -0.001 0.000 1.025 162 N CA -0.500 52.570 53.050 0.034 0.000 0.898 162 N CB 2.344 40.831 38.487 0.001 0.000 1.303 162 N HN 0.124 nan 8.380 nan 0.000 0.495 163 V N 3.149 123.043 119.914 -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 -1.777 60.473 62.300 -0.083 0.000 0.827 163 V CB 1.472 33.227 31.823 -0.112 0.000 1.018 163 V HN 0.527 nan 8.190 nan 0.000 0.432 164 P HA 0.427 nan 4.420 nan 0.000 0.276 164 P C -0.664 176.585 177.300 -0.085 0.000 1.243 164 P CA 0.071 63.119 63.100 -0.086 0.000 0.768 164 P CB 0.682 32.321 31.700 -0.103 0.000 0.856 165 I N 3.894 124.442 120.570 -0.036 0.000 2.465 165 I HA 0.369 4.539 4.170 -0.000 0.000 0.291 165 I C -0.814 175.341 176.117 0.063 0.000 1.014 165 I CA -0.870 60.418 61.300 -0.020 0.000 1.093 165 I CB 1.626 39.606 38.000 -0.034 0.000 1.267 165 I HN 0.294 nan 8.210 nan 0.000 0.431 166 Y N 5.549 125.858 120.300 0.015 0.000 2.326 166 Y HA 0.289 4.839 4.550 -0.000 0.000 0.331 166 Y C 0.359 176.312 175.900 0.088 0.000 0.962 166 Y CA -0.600 57.534 58.100 0.058 0.000 1.167 166 Y CB 0.903 39.413 38.460 0.083 0.000 1.148 166 Y HN 0.604 nan 8.280 nan 0.000 0.463 167 E N 4.268 124.210 120.200 -0.429 0.000 2.365 167 E HA -0.286 4.064 4.350 -0.000 0.000 0.237 167 E C 1.126 177.714 176.600 -0.021 0.000 1.238 167 E CA 1.579 57.845 56.400 -0.223 0.000 0.718 167 E CB -1.386 28.180 29.700 -0.225 0.000 1.218 167 E HN 1.230 nan 8.360 nan 0.000 0.387 168 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 45.216 45.100 0.031 0.000 0.626 168 G HN 0.361 nan 8.290 nan 0.000 0.509 169 Y N 2.774 123.090 120.300 0.026 0.000 2.425 169 Y HA 0.678 5.227 4.550 -0.000 0.000 0.347 169 Y C 0.558 176.479 175.900 0.035 0.000 0.976 169 Y CA -0.738 57.383 58.100 0.035 0.000 1.190 169 Y CB 0.453 38.951 38.460 0.063 0.000 1.136 169 Y HN 0.681 nan 8.280 nan 0.000 0.517 170 A N 7.029 129.611 122.820 -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 -0.347 51.439 52.037 -0.419 0.000 0.763 170 A CB -0.192 18.641 19.000 -0.279 0.000 1.001 170 A HN 0.906 nan 8.150 nan 0.000 0.498 171 L N 5.901 126.816 121.223 -0.513 0.000 2.328 171 L HA 0.221 4.561 4.340 -0.000 0.000 0.280 171 L C -1.021 175.505 176.870 -0.575 0.000 1.111 171 L CA -1.540 52.975 54.840 -0.542 0.000 0.909 171 L CB 0.922 42.777 42.059 -0.340 0.000 1.277 171 L HN 0.656 nan 8.230 nan 0.000 0.433 172 P HA -0.279 nan 4.420 nan 0.000 0.219 172 P C 0.988 178.149 177.300 -0.233 0.000 1.158 172 P CA 1.807 64.775 63.100 -0.220 0.000 0.895 172 P CB -0.220 31.474 31.700 -0.009 0.000 0.792 173 H N -1.719 117.339 119.070 -0.021 0.000 2.553 173 H HA 0.465 5.020 4.556 -0.000 0.000 0.269 173 H C 1.195 176.509 175.328 -0.024 0.000 1.011 173 H CA 0.827 56.868 56.048 -0.012 0.000 1.150 173 H CB -0.413 29.349 29.762 0.000 0.000 1.339 173 H HN 0.185 nan 8.280 nan 0.000 0.604 174 A N 0.977 123.547 122.820 -0.417 0.000 2.456 174 A HA 0.274 4.594 4.320 -0.000 0.000 0.237 174 A C 0.869 178.369 177.584 -0.142 0.000 1.217 174 A CA -0.485 51.428 52.037 -0.208 0.000 0.962 174 A CB 0.296 19.155 19.000 -0.234 0.000 1.079 174 A HN 0.179 nan 8.150 nan 0.000 0.536 175 I N 2.337 122.818 120.570 -0.148 0.000 2.683 175 I HA 0.064 4.234 4.170 -0.000 0.000 0.286 175 I C -0.093 176.017 176.117 -0.012 0.000 1.175 175 I CA 0.773 62.030 61.300 -0.072 0.000 1.429 175 I CB 0.553 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 7.007 126.622 119.600 0.025 0.000 2.464 176 M HA 0.475 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 -0.586 54.718 55.300 0.007 0.000 0.913 176 M CB 2.250 34.836 32.600 -0.023 0.000 1.689 176 M HN 0.536 nan 8.290 nan 0.000 0.445 177 R N 2.368 122.823 120.500 -0.076 0.000 2.534 177 R HA 0.729 5.069 4.340 -0.000 0.000 0.301 177 R C -2.106 174.051 176.300 -0.239 0.000 0.961 177 R CA -0.688 55.242 56.100 -0.282 0.000 0.871 177 R CB 1.670 31.808 30.300 -0.269 0.000 1.170 177 R HN 0.642 nan 8.270 nan 0.000 0.446 178 L N 4.255 125.313 121.223 -0.275 0.000 2.372 178 L HA 0.386 4.726 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 -0.316 54.399 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 0.639 nan 8.230 nan 0.000 0.414 179 D N 5.847 126.083 120.400 -0.274 0.000 2.767 179 D HA 0.293 4.932 4.640 -0.000 0.000 0.231 179 D C -0.688 175.510 176.300 -0.170 0.000 1.105 179 D CA 0.482 54.279 54.000 -0.339 0.000 1.024 179 D CB -0.402 40.059 40.800 -0.566 0.000 1.123 179 D HN 0.380 nan 8.370 nan 0.000 0.470 180 L N -1.680 119.473 121.223 -0.117 0.000 2.528 180 L HA 0.864 5.204 4.340 -0.000 0.000 0.267 180 L C -0.945 175.891 176.870 -0.056 0.000 0.961 180 L CA -0.952 53.844 54.840 -0.073 0.000 0.866 180 L CB 1.569 43.569 42.059 -0.098 0.000 1.248 180 L HN -0.058 nan 8.230 nan 0.000 0.404 181 A N 2.573 125.382 122.820 -0.018 0.000 3.005 181 A HA 0.829 5.148 4.320 -0.000 0.000 0.282 181 A C 0.980 178.578 177.584 0.024 0.000 1.218 181 A CA -0.127 51.909 52.037 -0.001 0.000 0.703 181 A CB 0.037 19.040 19.000 0.006 0.000 1.387 181 A HN 1.096 nan 8.150 nan 0.000 0.592 182 G N -0.511 108.310 108.800 0.034 0.000 2.462 182 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.220 182 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.220 182 G C 1.439 176.363 174.900 0.039 0.000 1.121 182 G CA 1.369 46.503 45.100 0.057 0.000 0.758 182 G HN 0.714 nan 8.290 nan 0.000 0.559 183 R N 0.418 120.922 120.500 0.007 0.000 2.062 183 R HA -0.063 4.277 4.340 -0.000 0.000 0.231 183 R C 2.202 178.500 176.300 -0.004 0.000 1.136 183 R CA 1.841 57.930 56.100 -0.018 0.000 0.948 183 R CB -0.337 29.923 30.300 -0.067 0.000 0.845 183 R HN 0.286 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 1.735 178.067 176.300 0.052 0.000 0.992 184 D CA 1.071 55.081 54.000 0.016 0.000 0.833 184 D CB -0.092 40.707 40.800 -0.001 0.000 0.954 184 D HN 0.128 nan 8.370 nan 0.000 0.455 185 L N 0.322 121.581 121.223 0.060 0.000 2.131 185 L HA -0.086 4.254 4.340 -0.000 0.000 0.210 185 L C 2.267 179.205 176.870 0.113 0.000 1.092 185 L CA 1.542 56.445 54.840 0.106 0.000 0.759 185 L CB -0.772 41.361 42.059 0.124 0.000 0.903 185 L HN 0.054 nan 8.230 nan 0.000 0.435 186 T N -1.412 113.179 114.554 0.062 0.000 2.942 186 T HA -0.097 4.252 4.350 -0.000 0.000 0.265 186 T C 1.294 175.985 174.700 -0.014 0.000 1.062 186 T CA 1.182 63.288 62.100 0.009 0.000 1.139 186 T CB -0.098 68.763 68.868 -0.011 0.000 0.883 186 T HN 0.253 nan 8.240 nan 0.000 0.468 187 D N -0.024 120.388 120.400 0.020 0.000 2.277 187 D HA 0.019 4.659 4.640 -0.000 0.000 0.208 187 D C 1.438 177.767 176.300 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 1.001 121.285 120.300 -0.028 0.000 2.286 188 Y HA -0.032 4.517 4.550 -0.000 0.000 0.293 188 Y C 1.910 177.792 175.900 -0.029 0.000 1.124 188 Y CA 0.660 58.751 58.100 -0.015 0.000 1.178 188 Y CB -0.324 38.139 38.460 0.005 0.000 1.010 188 Y HN -0.062 nan 8.280 nan 0.000 0.536 189 L N 0.259 121.392 121.223 -0.150 0.000 2.042 189 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 189 L C 2.324 179.035 176.870 -0.264 0.000 1.076 189 L CA 2.230 56.920 54.840 -0.249 0.000 0.749 189 L CB -1.078 40.895 42.059 -0.143 0.000 0.893 189 L HN 0.396 nan 8.230 nan 0.000 0.432 190 M N 0.326 119.793 119.600 -0.222 0.000 2.151 190 M HA -0.300 4.180 4.480 -0.000 0.000 0.256 190 M C 2.202 178.444 176.300 -0.097 0.000 1.072 190 M CA 2.778 57.946 55.300 -0.220 0.000 1.090 190 M CB -0.494 32.017 32.600 -0.149 0.000 1.294 190 M HN 0.501 nan 8.290 nan 0.000 0.415 191 K N 0.539 120.872 120.400 -0.110 0.000 2.001 191 K HA -0.093 4.226 4.320 -0.000 0.000 0.208 191 K C 1.672 178.187 176.600 -0.141 0.000 1.048 191 K CA 2.280 58.517 56.287 -0.083 0.000 0.932 191 K CB -1.613 30.842 32.500 -0.075 0.000 0.715 191 K HN 0.654 nan 8.250 nan 0.000 0.437 192 I N -1.326 119.055 120.570 -0.315 0.000 2.850 192 I HA -0.054 4.116 4.170 -0.000 0.000 0.266 192 I C 1.656 177.711 176.117 -0.102 0.000 1.257 192 I CA 0.820 61.959 61.300 -0.269 0.000 1.465 192 I CB -0.226 37.514 38.000 -0.432 0.000 1.091 192 I HN 0.095 nan 8.210 nan 0.000 0.467 193 L N 1.454 122.673 121.223 -0.008 0.000 2.357 193 L HA 0.025 4.365 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 57.001 54.840 0.221 0.000 0.830 193 L CB -0.520 41.624 42.059 0.140 0.000 0.996 193 L HN 0.454 nan 8.230 nan 0.000 0.467 194 T N -3.652 111.100 114.554 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 -0.379 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 0.628 120.837 120.200 0.015 0.000 2.204 195 E HA -0.107 4.243 4.350 -0.000 0.000 0.194 195 E C 2.316 178.865 176.600 -0.083 0.000 0.989 195 E CA 0.250 56.622 56.400 -0.047 0.000 0.824 195 E CB -0.047 29.613 29.700 -0.066 0.000 0.756 195 E HN 0.207 nan 8.360 nan 0.000 0.477 196 R N 0.230 120.684 120.500 -0.076 0.000 2.339 196 R HA -0.041 4.298 4.340 -0.000 0.000 0.199 196 R C 0.213 176.281 176.300 -0.387 0.000 1.018 196 R CA 0.960 56.961 56.100 -0.164 0.000 1.036 196 R CB -0.243 30.029 30.300 -0.046 0.000 0.899 196 R HN 0.287 nan 8.270 nan 0.000 0.473 197 G N 0.438 109.033 108.800 -0.341 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 -0.542 0.000 1.135 197 G CA -0.354 44.519 45.100 -0.378 0.000 0.975 197 G HN 0.230 nan 8.290 nan 0.000 0.511 198 Y N -0.808 119.424 120.300 -0.113 0.000 2.715 198 Y HA 0.837 5.387 4.550 -0.001 0.000 0.331 198 Y C 0.304 175.996 175.900 -0.345 0.000 1.197 198 Y CA -1.307 56.639 58.100 -0.257 0.000 1.079 198 Y CB 1.959 40.208 38.460 -0.352 0.000 1.298 198 Y HN 0.337 nan 8.280 nan 0.000 0.477 199 S N 0.783 116.244 115.700 -0.398 0.000 2.720 199 S HA 0.588 5.058 4.470 -0.000 0.000 0.278 199 S C -1.996 172.208 174.600 -0.660 0.000 1.172 199 S CA -0.513 57.447 58.200 -0.401 0.000 1.019 199 S CB -0.034 63.062 63.200 -0.174 0.000 1.049 199 S HN 0.387 nan 8.310 nan 0.000 0.483 200 F N 4.421 124.382 119.950 0.019 0.000 2.307 200 F HA 0.303 4.829 4.527 -0.000 0.000 0.369 200 F C 1.169 176.969 175.800 0.000 0.000 1.076 200 F CA -0.659 57.339 58.000 -0.005 0.000 1.149 200 F CB 0.653 39.641 39.000 -0.020 0.000 1.410 200 F HN 0.415 nan 8.300 nan 0.000 0.481 201 V N -1.524 118.428 119.914 0.063 0.000 2.484 201 V HA 0.090 4.209 4.120 -0.000 0.000 0.236 201 V C 1.145 177.267 176.094 0.047 0.000 1.062 201 V CA 0.687 63.009 62.300 0.037 0.000 1.081 201 V CB -0.912 30.907 31.823 -0.007 0.000 0.751 201 V HN 0.536 nan 8.190 nan 0.000 0.484 202 T N -2.263 112.316 114.554 0.041 0.000 2.788 202 T HA 0.158 4.508 4.350 -0.000 0.000 0.287 202 T C 1.111 175.841 174.700 0.050 0.000 1.007 202 T CA 0.637 62.759 62.100 0.037 0.000 1.005 202 T CB 1.020 69.904 68.868 0.026 0.000 1.012 202 T HN 0.299 nan 8.240 nan 0.000 0.530 203 T N -0.146 114.430 114.554 0.036 0.000 2.962 203 T HA 0.044 4.393 4.350 -0.000 0.000 0.270 203 T C 1.939 176.661 174.700 0.038 0.000 1.088 203 T CA 1.032 63.153 62.100 0.034 0.000 1.127 203 T CB -0.988 67.892 68.868 0.020 0.000 0.883 203 T HN 0.766 nan 8.240 nan 0.000 0.493 204 A N 0.456 123.301 122.820 0.040 0.000 2.206 204 A HA 0.089 4.409 4.320 -0.000 0.000 0.211 204 A C 2.116 179.744 177.584 0.073 0.000 1.158 204 A CA 0.643 52.708 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 -0.136 120.124 120.200 0.099 0.000 2.110 205 E HA -0.054 4.296 4.350 -0.000 0.000 0.193 205 E C 2.034 178.730 176.600 0.160 0.000 0.950 205 E CA 0.891 57.404 56.400 0.188 0.000 0.840 205 E CB -0.557 29.277 29.700 0.223 0.000 0.809 205 E HN 0.565 nan 8.360 nan 0.000 0.465 206 R N 2.216 122.779 120.500 0.106 0.000 2.136 206 R HA -0.232 4.108 4.340 -0.000 0.000 0.242 206 R C 2.071 178.346 176.300 -0.042 0.000 1.131 206 R CA 2.435 58.548 56.100 0.023 0.000 0.937 206 R CB -0.650 29.669 30.300 0.032 0.000 0.863 206 R HN 0.202 nan 8.270 nan 0.000 0.435 207 E N -0.470 119.723 120.200 -0.011 0.000 2.085 207 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 207 E C 1.974 178.549 176.600 -0.043 0.000 0.994 207 E CA 1.569 57.958 56.400 -0.018 0.000 0.801 207 E CB -0.231 29.473 29.700 0.007 0.000 0.743 207 E HN 0.565 nan 8.360 nan 0.000 0.453 208 I N 0.091 120.636 120.570 -0.041 0.000 3.001 208 I HA -0.132 4.037 4.170 -0.000 0.000 0.268 208 I C 1.997 177.985 176.117 -0.216 0.000 1.267 208 I CA 0.190 61.447 61.300 -0.070 0.000 1.472 208 I CB 0.200 38.212 38.000 0.020 0.000 1.089 208 I HN 0.098 nan 8.210 nan 0.000 0.468 209 V N 1.073 120.816 119.914 -0.284 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 2.021 64.074 62.300 -0.413 0.000 1.064 209 V CB -0.578 30.905 31.823 -0.566 0.000 0.670 209 V HN 0.484 nan 8.190 nan 0.000 0.461 210 R N -0.364 120.038 120.500 -0.164 0.000 2.092 210 R HA -0.169 4.171 4.340 -0.000 0.000 0.231 210 R C 2.145 178.402 176.300 -0.073 0.000 1.119 210 R CA 1.836 57.884 56.100 -0.087 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 0.142 120.486 120.400 -0.094 0.000 2.277 211 D HA -0.075 4.565 4.640 -0.000 0.000 0.208 211 D C 1.846 178.070 176.300 -0.127 0.000 0.962 211 D CA 0.524 54.492 54.000 -0.053 0.000 0.865 211 D CB 0.181 40.989 40.800 0.013 0.000 0.939 211 D HN 0.309 nan 8.370 nan 0.000 0.510 212 I N 0.740 121.123 120.570 -0.311 0.000 2.162 212 I HA -0.214 3.956 4.170 -0.000 0.000 0.238 212 I C 2.694 178.742 176.117 -0.115 0.000 1.076 212 I CA 0.743 61.821 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 1.200 121.557 120.400 -0.071 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 2.186 58.508 56.287 0.059 0.000 0.931 213 K CB -0.123 32.417 32.500 0.066 0.000 0.715 213 K HN 0.351 nan 8.250 nan 0.000 0.446 214 E N 0.156 120.407 120.200 0.086 0.000 2.031 214 E HA -0.183 4.166 4.350 -0.000 0.000 0.193 214 E C 2.204 178.873 176.600 0.115 0.000 0.994 214 E CA 1.522 57.970 56.400 0.080 0.000 0.800 214 E CB 0.020 29.736 29.700 0.027 0.000 0.752 214 E HN 0.319 nan 8.360 nan 0.000 0.447 215 K N 0.355 120.822 120.400 0.112 0.000 2.025 215 K HA -0.048 4.272 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 0.967 57.344 56.287 0.150 0.000 0.933 215 K CB 0.029 32.637 32.500 0.181 0.000 0.714 215 K HN 0.123 nan 8.250 nan 0.000 0.438 216 L N 0.256 121.577 121.223 0.164 0.000 2.513 216 L HA 0.103 4.443 4.340 -0.000 0.000 0.222 216 L C 0.844 177.832 176.870 0.197 0.000 1.096 216 L CA -0.422 54.501 54.840 0.139 0.000 0.857 216 L CB 0.273 42.366 42.059 0.057 0.000 1.026 216 L HN 0.104 nan 8.230 nan 0.000 0.469 217 C N 0.601 120.068 119.300 0.279 0.000 2.644 217 C HA 0.271 4.730 4.460 -0.000 0.000 0.417 217 C C -0.009 175.382 174.990 0.669 0.000 1.304 217 C CA -0.135 59.105 59.018 0.371 0.000 2.035 217 C CB -0.385 27.516 27.740 0.268 0.000 2.673 217 C HN 0.139 nan 8.230 nan 0.000 0.602 218 Y N 0.618 121.047 120.300 0.214 0.000 2.536 218 Y HA 0.584 5.134 4.550 -0.000 0.000 0.347 218 Y C -0.064 175.988 175.900 0.254 0.000 1.000 218 Y CA -1.123 57.114 58.100 0.229 0.000 1.051 218 Y CB 1.484 40.079 38.460 0.224 0.000 1.259 218 Y HN 0.313 nan 8.280 nan 0.000 0.468 219 V N 2.727 122.777 119.914 0.227 0.000 2.349 219 V HA 0.669 4.789 4.120 -0.000 0.000 0.284 219 V C -0.086 175.831 176.094 -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 32.813 31.823 0.209 0.000 1.009 219 V HN 0.865 nan 8.190 nan 0.000 0.431 220 A N 6.051 128.386 122.820 -0.808 0.000 2.354 220 A HA 0.804 5.124 4.320 -0.000 0.000 0.269 220 A C -0.139 176.743 177.584 -1.169 0.000 1.109 220 A CA -0.427 51.074 52.037 -0.894 0.000 0.800 220 A CB 0.445 18.957 19.000 -0.814 0.000 1.045 220 A HN 0.977 nan 8.150 nan 0.000 0.489 221 L N -0.101 120.757 121.223 -0.607 0.000 2.292 221 L HA 0.649 4.989 4.340 -0.000 0.000 0.284 221 L C -0.029 176.621 176.870 -0.367 0.000 1.065 221 L CA -0.578 53.991 54.840 -0.451 0.000 0.806 221 L CB 0.600 42.489 42.059 -0.283 0.000 1.175 221 L HN 0.725 nan 8.230 nan 0.000 0.431 222 D N 1.782 122.007 120.400 -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 -0.645 40.076 40.800 -0.132 0.000 0.959 222 D HN 0.604 nan 8.370 nan 0.000 0.415 223 F N 0.696 120.541 119.950 -0.174 0.000 2.502 223 F HA 0.034 4.561 4.527 -0.000 0.000 0.298 223 F C 2.244 178.000 175.800 -0.073 0.000 1.111 223 F CA 1.363 59.258 58.000 -0.175 0.000 1.445 223 F CB -0.080 38.885 39.000 -0.058 0.000 1.081 223 F HN 0.503 nan 8.300 nan 0.000 0.558 224 E N 0.367 120.637 120.200 0.117 0.000 2.001 224 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 224 E C 0.817 177.451 176.600 0.057 0.000 1.002 224 E CA 1.253 57.702 56.400 0.082 0.000 0.819 224 E CB -0.286 29.437 29.700 0.038 0.000 0.769 224 E HN 0.194 nan 8.360 nan 0.000 0.454 225 N N 0.816 119.523 118.700 0.011 0.000 2.597 225 N HA -0.011 4.728 4.740 -0.000 0.000 0.269 225 N C 0.077 175.572 175.510 -0.025 0.000 1.204 225 N CA 0.178 53.229 53.050 0.002 0.000 0.947 225 N CB 0.911 39.390 38.487 -0.013 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 -0.033 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 0.132 0.000 0.820 226 E CA 0.282 56.605 56.400 -0.129 0.000 1.143 226 E CB 0.255 29.646 29.700 -0.514 0.000 1.150 226 E HN 0.026 nan 8.360 nan 0.000 0.540 227 M N 0.519 120.273 119.600 0.256 0.000 2.099 227 M HA 0.051 4.531 4.480 -0.000 0.000 0.262 227 M C 2.252 178.661 176.300 0.181 0.000 1.067 227 M CA 1.679 57.181 55.300 0.336 0.000 1.124 227 M CB -1.254 31.503 32.600 0.262 0.000 1.353 227 M HN 0.235 nan 8.290 nan 0.000 0.410 228 A N 0.486 123.374 122.820 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 54.711 52.037 0.072 0.000 0.633 228 A CB -1.330 17.699 19.000 0.047 0.000 0.819 228 A HN 0.575 nan 8.150 nan 0.000 0.448 229 T N 0.420 115.018 114.554 0.073 0.000 2.746 229 T HA -0.030 4.319 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 1.602 63.743 62.100 0.069 0.000 1.142 229 T CB -0.610 68.291 68.868 0.055 0.000 0.866 229 T HN 0.649 nan 8.240 nan 0.000 0.444 230 A N 1.805 124.716 122.820 0.151 0.000 1.917 230 A HA 0.069 4.388 4.320 -0.000 0.000 0.219 230 A C 2.714 180.348 177.584 0.084 0.000 1.182 230 A CA 2.019 54.145 52.037 0.149 0.000 0.633 230 A CB -1.250 17.867 19.000 0.194 0.000 0.819 230 A HN 0.565 nan 8.150 nan 0.000 0.448 231 A N -0.643 122.221 122.820 0.073 0.000 1.877 231 A HA -0.056 4.264 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 1.976 54.040 52.037 0.046 0.000 0.620 231 A CB -0.907 18.119 19.000 0.043 0.000 0.822 231 A HN 0.474 nan 8.150 nan 0.000 0.443 232 S N -0.135 115.587 115.700 0.037 0.000 2.442 232 S HA -0.004 4.466 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 0.831 59.048 58.200 0.029 0.000 0.965 232 S CB -0.467 62.750 63.200 0.028 0.000 0.773 232 S HN 0.616 nan 8.310 nan 0.000 0.504 233 S N 1.927 117.649 115.700 0.037 0.000 3.349 233 S HA -0.120 4.350 4.470 -0.000 0.000 0.437 233 S C 0.413 175.032 174.600 0.031 0.000 0.771 233 S CA 0.248 58.470 58.200 0.036 0.000 1.354 233 S CB -0.909 62.307 63.200 0.027 0.000 1.126 233 S HN 0.807 nan 8.310 nan 0.000 0.687 234 S N 1.689 117.412 115.700 0.039 0.000 2.671 234 S HA 0.646 5.116 4.470 -0.000 0.000 0.272 234 S C 0.852 175.472 174.600 0.034 0.000 1.174 234 S CA -0.263 57.958 58.200 0.035 0.000 1.004 234 S CB 1.121 64.345 63.200 0.039 0.000 1.077 234 S HN 1.167 nan 8.310 nan 0.000 0.553 235 S N 0.493 116.211 115.700 0.030 0.000 3.456 235 S HA 0.189 4.659 4.470 -0.000 0.000 0.229 235 S C 0.977 175.595 174.600 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 61.927 63.200 0.023 0.000 1.201 235 S HN 0.746 nan 8.310 nan 0.000 0.479 236 L N -2.119 119.127 121.223 0.040 0.000 2.354 236 L HA 0.393 4.733 4.340 -0.000 0.000 0.212 236 L C 0.743 177.629 176.870 0.027 0.000 1.091 236 L CA -0.064 54.804 54.840 0.047 0.000 0.828 236 L CB -0.443 41.671 42.059 0.092 0.000 0.973 236 L HN 0.113 nan 8.230 nan 0.000 0.461 237 E N 2.253 122.469 120.200 0.028 0.000 2.459 237 E HA 0.027 4.377 4.350 -0.000 0.000 0.264 237 E C -0.653 175.952 176.600 0.008 0.000 1.055 237 E CA 0.652 57.063 56.400 0.019 0.000 0.957 237 E CB 0.632 30.348 29.700 0.026 0.000 0.952 237 E HN 0.078 nan 8.360 nan 0.000 0.448 238 K N 0.712 121.119 120.400 0.012 0.000 2.656 238 K HA 0.199 4.518 4.320 -0.000 0.000 0.253 238 K C -1.319 175.311 176.600 0.051 0.000 1.002 238 K CA -0.152 56.146 56.287 0.019 0.000 0.880 238 K CB 1.600 34.094 32.500 -0.011 0.000 1.232 238 K HN 0.223 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 3.069 123.362 120.300 -0.012 0.000 2.360 240 Y HA 0.418 4.968 4.550 -0.000 0.000 0.337 240 Y C -0.016 175.875 175.900 -0.016 0.000 1.039 240 Y CA -0.902 57.190 58.100 -0.012 0.000 1.109 240 Y CB 0.916 39.365 38.460 -0.018 0.000 1.201 240 Y HN 0.628 nan 8.280 nan 0.000 0.458 241 E N 5.571 125.599 120.200 -0.287 0.000 2.167 241 E HA 0.289 4.639 4.350 -0.000 0.000 0.284 241 E C -0.931 175.577 176.600 -0.153 0.000 1.016 241 E CA -0.537 55.768 56.400 -0.159 0.000 0.817 241 E CB 0.720 30.325 29.700 -0.158 0.000 1.080 241 E HN 0.781 nan 8.360 nan 0.000 0.397 242 L N 5.987 127.248 121.223 0.064 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 -0.608 54.325 54.840 0.155 0.000 0.841 242 L CB -0.127 42.003 42.059 0.118 0.000 1.299 242 L HN 0.637 nan 8.230 nan 0.000 0.538 243 P HA -0.121 nan 4.420 nan 0.000 0.217 243 P C -0.537 176.774 177.300 0.018 0.000 1.148 243 P CA 1.268 64.395 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 -2.224 118.187 120.400 0.018 0.000 2.541 244 D HA 0.102 4.742 4.640 -0.000 0.000 0.276 244 D C 1.642 177.941 176.300 -0.002 0.000 1.190 244 D CA -0.204 53.799 54.000 0.006 0.000 1.095 244 D CB -0.141 40.663 40.800 0.007 0.000 1.173 244 D HN -0.034 nan 8.370 nan 0.000 0.604 245 G N -0.886 107.912 108.800 -0.004 0.000 2.414 245 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.215 245 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.215 245 G C 1.038 175.938 174.900 -0.001 0.000 1.188 245 G CA 0.189 45.284 45.100 -0.007 0.000 0.783 245 G HN 0.500 nan 8.290 nan 0.000 0.537 246 Q N 1.299 121.102 119.800 0.005 0.000 2.621 246 Q HA -0.100 4.240 4.340 -0.000 0.000 0.323 246 Q C 0.570 176.579 176.000 0.014 0.000 1.097 246 Q CA 0.226 56.034 55.803 0.008 0.000 1.177 246 Q CB -1.060 27.679 28.738 0.001 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 0.187 4.307 4.120 -0.000 0.000 0.270 247 V C 0.617 176.732 176.094 0.036 0.000 1.019 247 V CA -0.294 62.022 62.300 0.027 0.000 1.066 247 V CB 0.096 31.931 31.823 0.021 0.000 1.021 247 V HN 0.419 nan 8.190 nan 0.000 0.476 248 I N 4.662 125.243 120.570 0.019 0.000 2.440 248 I HA 0.504 4.674 4.170 -0.000 0.000 0.294 248 I C 0.533 176.672 176.117 0.036 0.000 0.995 248 I CA 0.290 61.545 61.300 -0.075 0.000 1.306 248 I CB 1.796 39.639 38.000 -0.262 0.000 1.407 248 I HN 0.835 nan 8.210 nan 0.000 0.501 249 T N 7.162 121.797 114.554 0.135 0.000 2.823 249 T HA 0.663 5.013 4.350 -0.000 0.000 0.279 249 T C -0.793 174.003 174.700 0.159 0.000 0.998 249 T CA -0.419 61.764 62.100 0.137 0.000 0.994 249 T CB 0.549 69.495 68.868 0.129 0.000 0.960 249 T HN 0.330 nan 8.240 nan 0.000 0.448 250 I N 4.320 124.940 120.570 0.083 0.000 2.497 250 I HA 0.434 4.603 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 -0.274 61.054 61.300 0.046 0.000 1.071 250 I CB 1.859 39.862 38.000 0.004 0.000 1.216 250 I HN 0.822 nan 8.210 nan 0.000 0.442 251 G N 3.906 112.704 108.800 -0.003 0.000 2.724 251 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.217 251 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.217 251 G C 0.907 175.776 174.900 -0.051 0.000 1.251 251 G CA 0.350 45.443 45.100 -0.011 0.000 0.867 251 G HN 0.551 nan 8.290 nan 0.000 0.590 252 N N 1.318 119.951 118.700 -0.112 0.000 2.176 252 N HA -0.020 4.720 4.740 -0.000 0.000 0.187 252 N C 1.961 177.107 175.510 -0.607 0.000 1.043 252 N CA 1.091 53.964 53.050 -0.296 0.000 0.851 252 N CB -0.236 38.149 38.487 -0.170 0.000 1.018 252 N HN 0.279 nan 8.380 nan 0.000 0.436 253 E N 2.206 122.183 120.200 -0.372 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 -0.234 0.000 1.014 253 E CA 1.027 57.245 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 0.656 121.041 120.500 -0.192 0.000 2.196 254 R HA -0.226 4.113 4.340 -0.000 0.000 0.259 254 R C 2.123 178.480 176.300 0.094 0.000 1.154 254 R CA 2.533 58.598 56.100 -0.059 0.000 0.976 254 R CB -0.363 29.897 30.300 -0.066 0.000 0.888 254 R HN 0.467 nan 8.270 nan 0.000 0.453 255 F N -2.218 117.835 119.950 0.173 0.000 2.724 255 F HA 0.369 4.896 4.527 -0.000 0.000 0.306 255 F C 1.477 177.368 175.800 0.152 0.000 1.100 255 F CA -0.582 57.611 58.000 0.322 0.000 1.255 255 F CB -0.203 39.135 39.000 0.564 0.000 1.072 255 F HN -0.231 nan 8.300 nan 0.000 0.589 256 R N 0.043 120.499 120.500 -0.073 0.000 2.189 256 R HA -0.089 4.251 4.340 -0.000 0.000 0.223 256 R C 2.165 178.647 176.300 0.305 0.000 1.092 256 R CA 1.210 57.373 56.100 0.105 0.000 0.989 256 R CB -1.069 29.213 30.300 -0.031 0.000 0.876 256 R HN 0.537 nan 8.270 nan 0.000 0.457 257 C N 1.425 120.838 119.300 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 -0.827 26.960 27.740 0.078 0.000 2.078 257 C HN 0.213 nan 8.230 nan 0.000 0.480 258 P HA -0.053 nan 4.420 nan 0.000 0.225 258 P C 1.263 178.513 177.300 -0.083 0.000 1.156 258 P CA 1.143 64.091 63.100 -0.254 0.000 0.787 258 P CB -0.285 31.199 31.700 -0.360 0.000 0.802 259 E N -0.717 119.322 120.200 -0.270 0.000 2.331 259 E HA -0.142 4.207 4.350 -0.000 0.000 0.199 259 E C 1.090 177.263 176.600 -0.712 0.000 1.008 259 E CA 1.116 57.132 56.400 -0.641 0.000 0.843 259 E CB -0.251 28.716 29.700 -1.222 0.000 0.761 259 E HN 0.206 nan 8.360 nan 0.000 0.507 260 T N 0.833 115.022 114.554 -0.609 0.000 2.821 260 T HA -0.125 4.225 4.350 -0.000 0.000 0.267 260 T C 1.776 176.199 174.700 -0.461 0.000 1.046 260 T CA 0.749 62.464 62.100 -0.642 0.000 1.139 260 T CB -0.118 68.458 68.868 -0.487 0.000 0.871 260 T HN 0.200 nan 8.240 nan 0.000 0.454 261 L N -0.283 120.688 121.223 -0.419 0.000 2.187 261 L HA -0.069 4.271 4.340 -0.000 0.000 0.213 261 L C 1.957 178.463 176.870 -0.607 0.000 1.100 261 L CA 1.280 55.823 54.840 -0.494 0.000 0.765 261 L CB -0.489 41.220 42.059 -0.584 0.000 0.904 261 L HN 0.259 nan 8.230 nan 0.000 0.437 262 F N -1.056 118.841 119.950 -0.088 0.000 2.582 262 F HA 0.070 4.596 4.527 -0.000 0.000 0.290 262 F C 0.835 176.603 175.800 -0.053 0.000 1.115 262 F CA -0.043 57.972 58.000 0.025 0.000 1.445 262 F CB 0.069 39.073 39.000 0.008 0.000 1.126 262 F HN -0.031 nan 8.300 nan 0.000 0.574 263 Q N 0.085 119.793 119.800 -0.154 0.000 2.454 263 Q HA 0.277 4.616 4.340 -0.000 0.000 0.255 263 Q C -2.149 173.675 176.000 -0.292 0.000 1.034 263 Q CA -1.594 54.069 55.803 -0.232 0.000 0.736 263 Q CB 1.601 30.084 28.738 -0.424 0.000 1.210 263 Q HN -0.078 nan 8.270 nan 0.000 0.500 264 P HA -0.133 nan 4.420 nan 0.000 0.229 264 P C 0.760 178.024 177.300 -0.060 0.000 1.160 264 P CA 0.796 63.817 63.100 -0.131 0.000 0.777 264 P CB 0.415 32.056 31.700 -0.098 0.000 0.814 265 S N -1.528 114.176 115.700 0.006 0.000 2.440 265 S HA -0.166 4.304 4.470 -0.000 0.000 0.238 265 S C 1.568 176.263 174.600 0.157 0.000 1.010 265 S CA 0.926 59.172 58.200 0.078 0.000 0.972 265 S CB -1.573 61.688 63.200 0.102 0.000 0.774 265 S HN -0.021 nan 8.310 nan 0.000 0.501 266 F N 2.357 122.223 119.950 -0.141 0.000 2.333 266 F HA 0.189 4.716 4.527 -0.000 0.000 0.300 266 F C 1.641 177.299 175.800 -0.237 0.000 1.083 266 F CA -0.236 57.643 58.000 -0.201 0.000 1.395 266 F CB -0.489 38.269 39.000 -0.402 0.000 1.056 266 F HN 0.387 nan 8.300 nan 0.000 0.529 267 I N -4.205 116.347 120.570 -0.030 0.000 3.658 267 I HA 0.545 4.714 4.170 -0.000 0.000 0.328 267 I C 1.161 177.271 176.117 -0.012 0.000 1.567 267 I CA 0.093 61.362 61.300 -0.050 0.000 1.078 267 I CB 0.220 38.139 38.000 -0.135 0.000 1.267 267 I HN 0.027 nan 8.210 nan 0.000 0.495 268 G N 1.831 110.635 108.800 0.006 0.000 2.203 268 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.263 268 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.263 268 G C 0.103 174.997 174.900 -0.010 0.000 1.012 268 G CA 0.407 45.509 45.100 0.004 0.000 0.749 268 G HN 0.499 nan 8.290 nan 0.000 0.512 269 M N -0.106 119.481 119.600 -0.022 0.000 2.209 269 M HA 0.302 4.782 4.480 -0.000 0.000 0.355 269 M C 0.874 177.159 176.300 -0.025 0.000 1.171 269 M CA -0.507 54.773 55.300 -0.034 0.000 1.069 269 M CB 1.177 33.742 32.600 -0.058 0.000 1.622 269 M HN -0.032 nan 8.290 nan 0.000 0.459 270 E N 0.906 121.092 120.200 -0.023 0.000 2.474 270 E HA 0.034 4.384 4.350 -0.000 0.000 0.194 270 E C 0.659 177.245 176.600 -0.024 0.000 1.041 270 E CA 0.120 56.510 56.400 -0.017 0.000 0.874 270 E CB 0.212 29.905 29.700 -0.012 0.000 0.914 270 E HN 0.745 nan 8.360 nan 0.000 0.498 271 S N 0.554 116.231 115.700 -0.038 0.000 2.580 271 S HA 0.367 4.837 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 -0.291 57.880 58.200 -0.048 0.000 1.008 271 S CB 1.340 64.499 63.200 -0.068 0.000 0.898 271 S HN 0.132 nan 8.310 nan 0.000 0.555 272 A N 1.386 124.175 122.820 -0.051 0.000 2.310 272 A HA 0.664 4.984 4.320 -0.000 0.000 0.260 272 A C 0.744 178.277 177.584 -0.085 0.000 1.112 272 A CA -0.165 51.836 52.037 -0.060 0.000 0.804 272 A CB -0.585 18.378 19.000 -0.062 0.000 1.081 272 A HN 1.344 nan 8.150 nan 0.000 0.499 273 G N -1.359 107.374 108.800 -0.111 0.000 2.471 273 G HA2 0.468 4.428 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 0.660 175.466 174.900 -0.156 0.000 1.176 273 G CA -0.488 44.552 45.100 -0.099 0.000 0.949 273 G HN 0.506 nan 8.290 nan 0.000 0.488 274 I N 0.744 121.260 120.570 -0.091 0.000 2.242 274 I HA -0.385 3.784 4.170 -0.000 0.000 0.242 274 I C 2.812 178.960 176.117 0.052 0.000 0.998 274 I CA 2.550 63.829 61.300 -0.035 0.000 1.283 274 I CB -0.275 37.646 38.000 -0.132 0.000 0.985 274 I HN 0.775 nan 8.210 nan 0.000 0.415 275 H N -0.562 118.630 119.070 0.202 0.000 2.395 275 H HA -0.016 4.540 4.556 -0.000 0.000 0.299 275 H C 1.890 177.317 175.328 0.164 0.000 1.070 275 H CA 1.504 57.678 56.048 0.210 0.000 1.356 275 H CB -0.762 29.148 29.762 0.248 0.000 1.401 275 H HN 0.508 nan 8.280 nan 0.000 0.524 276 E N 0.400 120.186 120.200 -0.690 0.000 2.107 276 E HA -0.072 4.277 4.350 -0.000 0.000 0.191 276 E C 1.955 178.532 176.600 -0.037 0.000 0.982 276 E CA 1.302 57.530 56.400 -0.286 0.000 0.809 276 E CB 0.164 29.672 29.700 -0.320 0.000 0.756 276 E HN 0.447 nan 8.360 nan 0.000 0.459 277 T N 0.233 114.736 114.554 -0.085 0.000 2.857 277 T HA -0.094 4.255 4.350 -0.000 0.000 0.266 277 T C 1.923 176.632 174.700 0.016 0.000 1.048 277 T CA 1.376 63.461 62.100 -0.025 0.000 1.139 277 T CB -0.232 68.601 68.868 -0.058 0.000 0.874 277 T HN 0.150 nan 8.240 nan 0.000 0.455 278 T N 0.965 115.546 114.554 0.044 0.000 2.665 278 T HA -0.164 4.185 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 1.544 63.677 62.100 0.054 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 1.985 122.286 120.300 0.001 0.000 2.163 279 Y HA -0.106 4.443 4.550 -0.000 0.000 0.288 279 Y C 2.142 178.036 175.900 -0.010 0.000 1.136 279 Y CA 1.520 59.633 58.100 0.022 0.000 1.147 279 Y CB -0.547 37.962 38.460 0.081 0.000 0.987 279 Y HN 0.262 nan 8.280 nan 0.000 0.509 280 N N -0.946 117.814 118.700 0.100 0.000 2.223 280 N HA -0.189 4.551 4.740 -0.000 0.000 0.185 280 N C 1.998 177.451 175.510 -0.095 0.000 1.016 280 N CA 1.014 54.065 53.050 0.002 0.000 0.863 280 N CB -0.260 38.265 38.487 0.063 0.000 0.983 280 N HN 0.202 nan 8.380 nan 0.000 0.429 281 S N 0.636 116.283 115.700 -0.088 0.000 2.359 281 S HA -0.041 4.428 4.470 -0.000 0.000 0.224 281 S C 1.825 176.332 174.600 -0.154 0.000 1.035 281 S CA 0.894 59.033 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 0.310 120.736 120.570 -0.239 0.000 2.202 282 I HA -0.123 4.047 4.170 -0.000 0.000 0.242 282 I C 1.836 177.767 176.117 -0.310 0.000 1.091 282 I CA 1.050 62.149 61.300 -0.335 0.000 1.368 282 I CB -0.186 37.475 38.000 -0.565 0.000 1.058 282 I HN 0.283 nan 8.210 nan 0.000 0.410 283 M N 0.179 119.551 119.600 -0.381 0.000 2.691 283 M HA -0.028 4.452 4.480 -0.000 0.000 0.227 283 M C 1.491 177.721 176.300 -0.117 0.000 1.120 283 M CA 1.090 56.239 55.300 -0.250 0.000 1.034 283 M CB -0.378 32.043 32.600 -0.299 0.000 1.675 283 M HN -0.036 nan 8.290 nan 0.000 0.514 284 K N -1.665 118.679 120.400 -0.095 0.000 2.353 284 K HA 0.187 4.506 4.320 -0.000 0.000 0.195 284 K C -0.080 176.532 176.600 0.019 0.000 1.031 284 K CA -0.023 56.250 56.287 -0.023 0.000 1.079 284 K CB 0.477 32.971 32.500 -0.009 0.000 0.857 284 K HN 0.285 nan 8.250 nan 0.000 0.535 285 C N 1.200 120.486 119.300 -0.023 0.000 2.325 285 C HA 0.189 4.649 4.460 -0.000 0.000 0.370 285 C C 0.406 175.393 174.990 -0.006 0.000 1.217 285 C CA -0.982 58.039 59.018 0.005 0.000 2.254 285 C CB 1.046 28.761 27.740 -0.042 0.000 2.282 285 C HN 0.433 nan 8.230 nan 0.000 0.564 286 D N 0.125 120.520 120.400 -0.008 0.000 2.423 286 D HA 0.062 4.702 4.640 -0.000 0.000 0.238 286 D C 0.858 177.140 176.300 -0.031 0.000 1.142 286 D CA -0.051 53.928 54.000 -0.033 0.000 0.884 286 D CB 0.488 41.247 40.800 -0.068 0.000 1.199 286 D HN 0.317 nan 8.370 nan 0.000 0.438 287 I N 2.177 122.735 120.570 -0.020 0.000 2.208 287 I HA -0.208 3.962 4.170 -0.000 0.000 0.245 287 I C 1.850 177.975 176.117 0.013 0.000 1.097 287 I CA 1.247 62.547 61.300 -0.000 0.000 1.363 287 I CB -0.544 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 0.882 121.280 120.400 -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 1.566 55.572 54.000 0.009 0.000 0.851 288 D CB -0.009 40.784 40.800 -0.011 0.000 0.943 288 D HN 0.580 nan 8.370 nan 0.000 0.488 289 I N -1.912 118.659 120.570 0.002 0.000 3.603 289 I HA 0.084 4.253 4.170 -0.000 0.000 0.297 289 I C 1.865 178.021 176.117 0.065 0.000 1.269 289 I CA 0.032 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 2.530 123.055 120.500 0.041 0.000 2.152 290 R HA -0.095 4.244 4.340 -0.000 0.000 0.232 290 R C 2.082 178.483 176.300 0.168 0.000 1.117 290 R CA 1.338 57.461 56.100 0.037 0.000 0.981 290 R CB -0.444 29.897 30.300 0.069 0.000 0.870 290 R HN 0.550 nan 8.270 nan 0.000 0.451 291 K N 0.838 121.343 120.400 0.175 0.000 2.211 291 K HA -0.121 4.199 4.320 -0.000 0.000 0.203 291 K C 0.910 177.616 176.600 0.176 0.000 1.050 291 K CA 1.365 57.776 56.287 0.206 0.000 0.945 291 K CB -0.067 32.509 32.500 0.126 0.000 0.732 291 K HN 0.043 nan 8.250 nan 0.000 0.451 292 D N 1.371 121.849 120.400 0.130 0.000 2.084 292 D HA -0.073 4.566 4.640 -0.000 0.000 0.196 292 D C 2.087 178.434 176.300 0.078 0.000 0.985 292 D CA 0.809 54.872 54.000 0.104 0.000 0.826 292 D CB -0.125 40.750 40.800 0.125 0.000 0.978 292 D HN 0.035 nan 8.370 nan 0.000 0.456 293 L N 0.375 121.621 121.223 0.039 0.000 2.043 293 L HA -0.206 4.134 4.340 -0.000 0.000 0.212 293 L C 2.324 179.173 176.870 -0.034 0.000 1.075 293 L CA 1.396 56.213 54.840 -0.038 0.000 0.752 293 L CB -1.217 40.764 42.059 -0.130 0.000 0.891 293 L HN 0.145 nan 8.230 nan 0.000 0.432 294 Y N -0.743 119.579 120.300 0.036 0.000 2.293 294 Y HA -0.078 4.472 4.550 -0.000 0.000 0.291 294 Y C 2.274 178.197 175.900 0.038 0.000 1.137 294 Y CA 0.956 59.080 58.100 0.041 0.000 1.202 294 Y CB -0.528 37.958 38.460 0.044 0.000 0.990 294 Y HN 0.148 nan 8.280 nan 0.000 0.537 295 A N -0.747 122.187 122.820 0.189 0.000 2.337 295 A HA 0.135 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 0.135 52.242 52.037 0.117 0.000 0.870 295 A CB -0.377 18.676 19.000 0.089 0.000 0.927 295 A HN 0.356 nan 8.150 nan 0.000 0.497 296 N N 0.532 119.273 118.700 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 0.584 119.310 118.700 0.044 0.000 2.469 297 N HA 0.216 4.955 4.740 -0.000 0.000 0.239 297 N C -0.746 174.785 175.510 0.034 0.000 1.053 297 N CA -0.122 52.952 53.050 0.040 0.000 0.937 297 N CB 0.950 39.478 38.487 0.068 0.000 1.163 297 N HN 0.005 nan 8.380 nan 0.000 0.509 298 V N 3.946 123.873 119.914 0.022 0.000 2.481 298 V HA 0.354 4.474 4.120 -0.000 0.000 0.286 298 V C 0.181 176.286 176.094 0.019 0.000 1.042 298 V CA -0.487 61.824 62.300 0.017 0.000 0.928 298 V CB 1.415 33.244 31.823 0.010 0.000 0.986 298 V HN 0.648 nan 8.190 nan 0.000 0.462 299 M N 4.648 124.259 119.600 0.018 0.000 2.336 299 M HA 0.576 5.056 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 0.288 55.598 55.300 0.017 0.000 1.016 299 M CB 1.832 34.445 32.600 0.021 0.000 1.665 299 M HN 0.840 nan 8.290 nan 0.000 0.445 300 S N 2.146 117.849 115.700 0.005 0.000 2.579 300 S HA 1.016 5.486 4.470 -0.000 0.000 0.272 300 S C -0.519 174.075 174.600 -0.010 0.000 1.141 300 S CA -0.266 57.932 58.200 -0.003 0.000 0.843 300 S CB 1.878 65.086 63.200 0.013 0.000 1.122 300 S HN 1.408 nan 8.310 nan 0.000 0.468 301 G N -0.187 108.596 108.800 -0.029 0.000 2.640 301 G HA2 0.406 4.366 3.960 -0.000 0.000 0.686 301 G HA3 0.406 4.366 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 1.664 nan 8.290 nan 0.000 0.654 302 G N -0.307 108.432 108.800 -0.102 0.000 2.469 302 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.219 302 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.219 302 G C 1.740 176.507 174.900 -0.221 0.000 1.150 302 G CA 2.359 47.367 45.100 -0.153 0.000 0.763 302 G HN 1.324 nan 8.290 nan 0.000 0.561 303 T N 0.535 114.983 114.554 -0.176 0.000 3.118 303 T HA -0.003 4.346 4.350 -0.000 0.000 0.260 303 T C 2.375 176.921 174.700 -0.256 0.000 1.139 303 T CA 1.551 63.507 62.100 -0.240 0.000 1.085 303 T CB -0.220 68.624 68.868 -0.040 0.000 0.934 303 T HN 0.561 nan 8.240 nan 0.000 0.518 304 T N -0.820 113.638 114.554 -0.161 0.000 3.188 304 T HA 0.218 4.568 4.350 -0.000 0.000 0.250 304 T C 1.612 176.245 174.700 -0.112 0.000 1.077 304 T CA -0.139 61.918 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 0.262 119.705 119.600 -0.262 0.000 2.514 305 M HA 0.219 4.698 4.480 -0.000 0.000 0.258 305 M C -0.328 175.870 176.300 -0.170 0.000 1.119 305 M CA 0.092 55.263 55.300 -0.215 0.000 1.111 305 M CB -0.718 31.738 32.600 -0.241 0.000 1.390 305 M HN 0.279 nan 8.290 nan 0.000 0.475 306 Y N 2.159 122.463 120.300 0.006 0.000 2.846 306 Y HA -0.006 4.543 4.550 -0.000 0.000 0.352 306 Y C -1.785 174.089 175.900 -0.044 0.000 1.298 306 Y CA -1.711 56.402 58.100 0.022 0.000 1.634 306 Y CB -1.359 37.151 38.460 0.084 0.000 1.214 306 Y HN 0.106 nan 8.280 nan 0.000 0.529 307 P HA 0.009 nan 4.420 nan 0.000 0.264 307 P C 0.813 178.021 177.300 -0.153 0.000 1.179 307 P CA 1.590 64.585 63.100 -0.175 0.000 0.763 307 P CB 0.541 31.986 31.700 -0.425 0.000 0.806 308 G N 2.304 111.034 108.800 -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 0.715 175.591 174.900 -0.039 0.000 0.991 308 G CA 0.255 45.292 45.100 -0.105 0.000 0.689 308 G HN 0.586 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 2.048 63.442 61.300 0.157 0.000 1.431 309 I CB -0.107 38.007 38.000 0.189 0.000 1.087 309 I HN 0.307 nan 8.210 nan 0.000 0.424 310 A N 0.311 123.164 122.820 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 1.857 53.918 52.037 0.039 0.000 0.614 310 A CB -0.742 18.267 19.000 0.015 0.000 0.826 310 A HN 0.444 nan 8.150 nan 0.000 0.442 311 D N -0.523 119.857 120.400 -0.032 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 0.880 54.840 54.000 -0.067 0.000 0.830 311 D CB -0.328 40.417 40.800 -0.092 0.000 0.959 311 D HN 0.180 nan 8.370 nan 0.000 0.452 312 R N 0.215 120.629 120.500 -0.143 0.000 2.073 312 R HA -0.047 4.293 4.340 -0.000 0.000 0.234 312 R C 2.148 178.334 176.300 -0.190 0.000 1.134 312 R CA 0.696 56.637 56.100 -0.265 0.000 0.952 312 R CB -0.421 29.640 30.300 -0.399 0.000 0.850 312 R HN 0.200 nan 8.270 nan 0.000 0.433 313 M N 0.600 120.193 119.600 -0.012 0.000 2.229 313 M HA -0.136 4.343 4.480 -0.000 0.000 0.264 313 M C 2.063 178.395 176.300 0.054 0.000 1.063 313 M CA 1.278 56.632 55.300 0.089 0.000 1.114 313 M CB -0.679 32.028 32.600 0.178 0.000 1.387 313 M HN 0.094 nan 8.290 nan 0.000 0.420 314 Q N 0.381 120.191 119.800 0.016 0.000 2.030 314 Q HA -0.169 4.171 4.340 -0.000 0.000 0.204 314 Q C 1.920 177.914 176.000 -0.009 0.000 0.986 314 Q CA 1.397 57.207 55.803 0.012 0.000 0.843 314 Q CB -0.088 28.644 28.738 -0.010 0.000 0.904 314 Q HN 0.284 nan 8.270 nan 0.000 0.420 315 K N 0.432 120.799 120.400 -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 0.368 56.608 56.287 -0.078 0.000 0.966 315 K CB 0.177 32.609 32.500 -0.113 0.000 0.754 315 K HN 0.198 nan 8.250 nan 0.000 0.466 316 E N 0.721 120.861 120.200 -0.099 0.000 2.072 316 E HA -0.093 4.256 4.350 -0.000 0.000 0.190 316 E C 1.996 178.614 176.600 0.029 0.000 0.982 316 E CA 0.964 57.300 56.400 -0.108 0.000 0.803 316 E CB 0.055 29.650 29.700 -0.176 0.000 0.755 316 E HN 0.445 nan 8.360 nan 0.000 0.453 317 I N -1.173 119.455 120.570 0.096 0.000 3.030 317 I HA -0.038 4.132 4.170 -0.000 0.000 0.270 317 I C 2.191 178.363 176.117 0.092 0.000 1.211 317 I CA 0.937 62.336 61.300 0.164 0.000 1.479 317 I CB -0.524 37.646 38.000 0.283 0.000 1.105 317 I HN -0.146 nan 8.210 nan 0.000 0.447 318 T N 0.925 115.497 114.554 0.030 0.000 2.684 318 T HA -0.110 4.240 4.350 -0.000 0.000 0.267 318 T C 1.930 176.610 174.700 -0.034 0.000 1.036 318 T CA 1.375 63.464 62.100 -0.019 0.000 1.148 318 T CB -0.794 68.057 68.868 -0.030 0.000 0.863 318 T HN 0.464 nan 8.240 nan 0.000 0.436 319 A N 0.034 122.834 122.820 -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 0.309 52.318 52.037 -0.047 0.000 0.794 319 A CB -0.702 18.264 19.000 -0.057 0.000 0.794 319 A HN 0.581 nan 8.150 nan 0.000 0.481 320 L N -2.185 119.003 121.223 -0.059 0.000 2.803 320 L HA 0.349 4.689 4.340 -0.000 0.000 0.246 320 L C 1.173 178.019 176.870 -0.040 0.000 1.100 320 L CA 0.224 54.967 54.840 -0.162 0.000 0.919 320 L CB 0.252 42.088 42.059 -0.370 0.000 1.285 320 L HN 0.350 nan 8.230 nan 0.000 0.522 321 A N 0.887 123.738 122.820 0.052 0.000 2.340 321 A HA 0.513 4.833 4.320 -0.000 0.000 0.268 321 A C -2.323 175.227 177.584 -0.057 0.000 1.100 321 A CA -1.077 50.969 52.037 0.014 0.000 0.803 321 A CB -0.330 18.460 19.000 -0.349 0.000 1.043 321 A HN -0.029 nan 8.150 nan 0.000 0.488 322 P HA 0.117 nan 4.420 nan 0.000 0.263 322 P C 0.632 177.886 177.300 -0.076 0.000 1.195 322 P CA 0.174 63.252 63.100 -0.036 0.000 0.762 322 P CB 0.712 32.408 31.700 -0.007 0.000 0.799 323 S N 1.428 117.098 115.700 -0.051 0.000 2.462 323 S HA -0.146 4.323 4.470 -0.000 0.000 0.243 323 S C 1.579 176.148 174.600 -0.051 0.000 1.003 323 S CA 1.772 59.940 58.200 -0.053 0.000 0.970 323 S CB -0.967 62.213 63.200 -0.035 0.000 0.762 323 S HN 0.690 nan 8.310 nan 0.000 0.510 324 T N -0.994 113.533 114.554 -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 0.371 62.451 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 1.628 121.173 119.600 -0.092 0.000 2.409 325 M HA 0.448 4.928 4.480 -0.000 0.000 0.329 325 M C -0.342 175.897 176.300 -0.101 0.000 1.180 325 M CA -0.909 54.315 55.300 -0.128 0.000 1.053 325 M CB 1.591 33.999 32.600 -0.321 0.000 1.586 325 M HN -0.049 nan 8.290 nan 0.000 0.461 326 K N 3.176 123.545 120.400 -0.051 0.000 2.213 326 K HA 0.490 4.810 4.320 -0.000 0.000 0.270 326 K C -1.455 175.154 176.600 0.015 0.000 1.002 326 K CA -0.560 55.719 56.287 -0.013 0.000 0.868 326 K CB 0.677 33.188 32.500 0.018 0.000 1.093 326 K HN 0.580 nan 8.250 nan 0.000 0.454 327 I N 3.752 124.329 120.570 0.012 0.000 2.488 327 I HA 0.337 4.507 4.170 -0.000 0.000 0.299 327 I C -0.518 175.644 176.117 0.075 0.000 0.984 327 I CA -0.166 61.177 61.300 0.072 0.000 1.250 327 I CB 1.456 39.477 38.000 0.036 0.000 1.389 327 I HN 0.574 nan 8.210 nan 0.000 0.488 328 K N 6.415 126.873 120.400 0.097 0.000 2.635 328 K HA 0.392 4.712 4.320 -0.000 0.000 0.266 328 K C -1.881 174.759 176.600 0.065 0.000 1.033 328 K CA -0.462 55.864 56.287 0.065 0.000 0.919 328 K CB 0.868 33.399 32.500 0.052 0.000 1.289 328 K HN 0.338 nan 8.250 nan 0.000 0.463 329 I N 6.055 126.658 120.570 0.054 0.000 2.287 329 I HA 0.248 4.418 4.170 -0.000 0.000 0.290 329 I C -0.050 176.086 176.117 0.033 0.000 1.069 329 I CA -0.741 60.590 61.300 0.051 0.000 1.237 329 I CB -0.019 38.015 38.000 0.056 0.000 1.418 329 I HN 0.471 nan 8.210 nan 0.000 0.481 330 I N 5.289 125.876 120.570 0.028 0.000 2.371 330 I HA 0.443 4.613 4.170 -0.000 0.000 0.290 330 I C 0.652 176.777 176.117 0.013 0.000 1.028 330 I CA 0.164 61.473 61.300 0.015 0.000 1.345 330 I CB 1.333 39.339 38.000 0.010 0.000 1.407 330 I HN 0.656 nan 8.210 nan 0.000 0.501 331 A N 7.733 130.556 122.820 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 -1.221 50.815 52.037 -0.001 0.000 0.745 331 A CB -0.186 18.815 19.000 0.002 0.000 1.161 331 A HN 0.459 nan 8.150 nan 0.000 0.445 332 P HA 0.275 nan 4.420 nan 0.000 0.274 332 P C -1.734 175.551 177.300 -0.026 0.000 1.246 332 P CA -1.229 61.862 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 0.406 177.677 177.300 -0.048 0.000 1.152 333 P CA 1.477 64.557 63.100 -0.033 0.000 0.826 333 P CB 0.119 31.807 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 1.903 178.455 176.600 -0.079 0.000 1.074 334 E CA 0.068 56.448 56.400 -0.034 0.000 0.867 334 E CB -1.135 28.595 29.700 0.051 0.000 0.924 334 E HN 0.410 nan 8.360 nan 0.000 0.502 335 R N 2.335 122.790 120.500 -0.075 0.000 2.204 335 R HA -0.297 4.043 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 -0.073 0.000 0.994 335 R CB -0.780 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 -0.609 119.635 120.400 -0.260 0.000 2.360 336 K HA -0.126 4.194 4.320 -0.000 0.000 0.201 336 K C 0.184 176.558 176.600 -0.376 0.000 1.046 336 K CA 1.182 57.252 56.287 -0.361 0.000 0.945 336 K CB -0.004 32.180 32.500 -0.527 0.000 0.750 336 K HN 0.321 nan 8.250 nan 0.000 0.464 337 Y N 0.778 121.098 120.300 0.032 0.000 2.696 337 Y HA 0.352 4.901 4.550 -0.000 0.000 0.260 337 Y C 1.496 177.477 175.900 0.135 0.000 1.165 337 Y CA -1.362 56.792 58.100 0.091 0.000 1.189 337 Y CB 0.413 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 0.024 115.818 115.700 0.157 0.000 2.359 338 S HA -0.192 4.278 4.470 -0.000 0.000 0.223 338 S C 2.247 176.925 174.600 0.129 0.000 1.039 338 S CA 1.915 60.184 58.200 0.116 0.000 1.042 338 S CB -0.436 62.797 63.200 0.056 0.000 0.915 338 S HN 0.298 nan 8.310 nan 0.000 0.439 339 V N -0.041 119.953 119.914 0.133 0.000 2.250 339 V HA -0.258 3.861 4.120 -0.000 0.000 0.250 339 V C 1.836 178.003 176.094 0.121 0.000 1.060 339 V CA 2.231 64.599 62.300 0.112 0.000 1.030 339 V CB -0.729 31.165 31.823 0.119 0.000 0.643 339 V HN 0.709 nan 8.190 nan 0.000 0.445 340 W N 0.077 121.416 121.300 0.065 0.000 2.381 340 W HA -0.091 4.569 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 1.544 58.911 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 0.216 120.932 120.570 0.243 0.000 2.315 341 I HA -0.162 4.008 4.170 -0.000 0.000 0.248 341 I C 2.616 178.701 176.117 -0.054 0.000 1.117 341 I CA 1.445 62.828 61.300 0.138 0.000 1.404 341 I CB -1.176 36.954 38.000 0.217 0.000 1.071 341 I HN 0.133 nan 8.210 nan 0.000 0.419 342 G N 0.463 109.249 108.800 -0.022 0.000 2.432 342 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.219 342 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.219 342 G C 1.685 176.560 174.900 -0.041 0.000 1.135 342 G CA 0.842 45.950 45.100 0.013 0.000 0.767 342 G HN 0.502 nan 8.290 nan 0.000 0.550 343 G N 0.107 108.780 108.800 -0.211 0.000 2.408 343 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.215 343 G HA3 -0.103 3.857 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 1.324 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 -0.216 0.000 1.030 344 S CA 1.009 58.930 58.200 -0.464 0.000 0.999 344 S CB -0.246 62.653 63.200 -0.502 0.000 0.844 344 S HN 0.357 nan 8.310 nan 0.000 0.459 345 I N 0.824 121.302 120.570 -0.153 0.000 2.090 345 I HA -0.159 4.011 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 62.369 61.300 -0.065 0.000 1.324 345 I CB -0.400 37.563 38.000 -0.063 0.000 1.044 345 I HN 0.317 nan 8.210 nan 0.000 0.399 346 L N 1.109 122.292 121.223 -0.066 0.000 2.013 346 L HA -0.221 4.119 4.340 -0.000 0.000 0.212 346 L C 2.382 178.875 176.870 -0.628 0.000 1.073 346 L CA 2.372 57.032 54.840 -0.299 0.000 0.753 346 L CB -0.697 41.081 42.059 -0.467 0.000 0.890 346 L HN 0.230 nan 8.230 nan 0.000 0.432 347 A N -1.464 120.983 122.820 -0.623 0.000 2.067 347 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 347 A C 2.324 179.870 177.584 -0.063 0.000 1.156 347 A CA 1.238 52.948 52.037 -0.544 0.000 0.683 347 A CB -0.755 18.089 19.000 -0.260 0.000 0.808 347 A HN 0.648 nan 8.150 nan 0.000 0.455 348 S N -0.826 114.841 115.700 -0.055 0.000 2.501 348 S HA 0.211 4.681 4.470 -0.000 0.000 0.220 348 S C 0.723 175.358 174.600 0.059 0.000 0.997 348 S CA -0.299 57.928 58.200 0.046 0.000 0.919 348 S CB -0.367 62.850 63.200 0.029 0.000 0.778 348 S HN 0.279 nan 8.310 nan 0.000 0.523 349 L N 3.083 124.319 121.223 0.022 0.000 2.514 349 L HA 0.108 4.447 4.340 -0.000 0.000 0.280 349 L C 1.344 178.276 176.870 0.103 0.000 1.223 349 L CA 0.453 55.325 54.840 0.053 0.000 0.864 349 L CB 0.346 42.427 42.059 0.037 0.000 1.118 349 L HN 0.354 nan 8.230 nan 0.000 0.494 350 S N 1.590 117.336 115.700 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 1.884 60.126 58.200 0.070 0.000 1.002 350 S CB -0.278 62.951 63.200 0.048 0.000 0.829 350 S HN 0.873 nan 8.310 nan 0.000 0.467 351 T N -0.765 113.827 114.554 0.063 0.000 3.107 351 T HA 0.258 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 -0.139 61.981 62.100 0.034 0.000 1.012 351 T CB -0.306 68.571 68.868 0.016 0.000 0.977 351 T HN 0.336 nan 8.240 nan 0.000 0.527 352 F N 1.816 121.687 119.950 -0.133 0.000 2.615 352 F HA 0.222 4.749 4.527 -0.000 0.000 0.297 352 F C 2.403 178.040 175.800 -0.272 0.000 1.124 352 F CA 0.111 57.937 58.000 -0.291 0.000 1.451 352 F CB -0.117 38.644 39.000 -0.397 0.000 1.103 352 F HN 0.025 nan 8.300 nan 0.000 0.569 353 Q N 0.700 120.488 119.800 -0.019 0.000 2.112 353 Q HA -0.223 4.116 4.340 -0.000 0.000 0.206 353 Q C 1.775 177.781 176.000 0.010 0.000 0.987 353 Q CA 1.875 57.773 55.803 0.159 0.000 0.858 353 Q CB -0.255 28.584 28.738 0.167 0.000 0.905 353 Q HN 0.541 nan 8.270 nan 0.000 0.420 354 Q N -0.987 118.746 119.800 -0.111 0.000 2.515 354 Q HA -0.068 4.272 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 0.594 56.328 55.803 -0.115 0.000 0.941 354 Q CB -0.174 28.515 28.738 -0.082 0.000 0.998 354 Q HN 0.355 nan 8.270 nan 0.000 0.518 355 M N -1.313 117.966 119.600 -0.535 0.000 2.382 355 M HA 0.197 4.677 4.480 -0.000 0.000 0.247 355 M C -0.438 175.571 176.300 -0.484 0.000 1.104 355 M CA -0.166 54.794 55.300 -0.567 0.000 1.030 355 M CB 0.176 32.282 32.600 -0.824 0.000 1.424 355 M HN 0.079 nan 8.290 nan 0.000 0.486 356 W N 1.954 122.963 121.300 -0.486 0.000 2.443 356 W HA 0.012 4.672 4.660 -0.000 0.000 0.335 356 W C -0.049 176.491 176.519 0.035 0.000 1.382 356 W CA -0.544 56.709 57.345 -0.154 0.000 1.305 356 W CB 0.077 29.485 29.460 -0.088 0.000 1.283 356 W HN -0.054 nan 8.180 nan 0.000 0.567 357 I N 4.680 125.525 120.570 0.459 0.000 2.436 357 I HA 0.009 4.179 4.170 -0.000 0.000 0.289 357 I C 1.037 177.401 176.117 0.413 0.000 1.083 357 I CA -0.282 61.241 61.300 0.372 0.000 1.372 357 I CB -0.741 37.499 38.000 0.400 0.000 1.408 357 I HN 0.327 nan 8.210 nan 0.000 0.516 358 T N 3.248 117.921 114.554 0.200 0.000 2.918 358 T HA 0.310 4.659 4.350 -0.000 0.000 0.283 358 T C 1.193 175.804 174.700 -0.148 0.000 1.001 358 T CA -0.832 61.327 62.100 0.100 0.000 1.041 358 T CB 1.359 70.253 68.868 0.042 0.000 1.028 358 T HN 0.521 nan 8.240 nan 0.000 0.511 359 K N 0.559 120.816 120.400 -0.238 0.000 2.228 359 K HA -0.209 4.111 4.320 -0.000 0.000 0.205 359 K C 2.039 178.527 176.600 -0.187 0.000 1.045 359 K CA 1.287 57.349 56.287 -0.375 0.000 0.931 359 K CB -0.554 31.863 32.500 -0.138 0.000 0.727 359 K HN 0.572 nan 8.250 nan 0.000 0.458 360 Q N 1.159 120.898 119.800 -0.102 0.000 1.967 360 Q HA -0.178 4.162 4.340 -0.000 0.000 0.202 360 Q C 1.945 177.903 176.000 -0.070 0.000 0.985 360 Q CA 1.971 57.734 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 0.493 nan 8.270 nan 0.000 0.423 361 E N -0.370 119.802 120.200 -0.046 0.000 2.086 361 E HA -0.234 4.116 4.350 -0.000 0.000 0.200 361 E C 1.769 178.353 176.600 -0.027 0.000 1.012 361 E CA 1.855 58.244 56.400 -0.018 0.000 0.812 361 E CB -0.436 29.285 29.700 0.035 0.000 0.743 361 E HN 0.377 nan 8.360 nan 0.000 0.453 362 Y N 1.678 121.824 120.300 -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 1.861 59.794 58.100 -0.278 0.000 1.121 362 Y CB -0.335 37.722 38.460 -0.671 0.000 0.987 362 Y HN 0.010 nan 8.280 nan 0.000 0.495 363 D N 0.065 120.302 120.400 -0.270 0.000 2.271 363 D HA -0.183 4.457 4.640 -0.000 0.000 0.207 363 D C 1.738 177.900 176.300 -0.230 0.000 0.983 363 D CA 1.682 55.517 54.000 -0.275 0.000 0.878 363 D CB -0.084 40.637 40.800 -0.131 0.000 0.920 363 D HN 0.621 nan 8.370 nan 0.000 0.479 364 E N -0.516 119.579 120.200 -0.174 0.000 2.216 364 E HA 0.147 4.497 4.350 -0.000 0.000 0.192 364 E C 1.621 178.150 176.600 -0.119 0.000 0.973 364 E CA 0.371 56.697 56.400 -0.123 0.000 0.851 364 E CB 0.399 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 0.558 123.302 122.820 -0.126 0.000 2.382 365 A HA 0.488 4.808 4.320 -0.000 0.000 0.228 365 A C 0.950 178.482 177.584 -0.086 0.000 1.217 365 A CA 0.543 52.534 52.037 -0.076 0.000 0.923 365 A CB 0.298 19.290 19.000 -0.013 0.000 0.979 365 A HN 0.233 nan 8.150 nan 0.000 0.515 366 G N -0.361 108.307 108.800 -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 -1.609 173.329 174.900 0.063 0.000 1.412 366 G CA -0.269 44.697 45.100 -0.223 0.000 0.864 366 G HN 0.059 nan 8.290 nan 0.000 0.544 367 P HA -0.003 nan 4.420 nan 0.000 0.223 367 P C 2.013 179.470 177.300 0.261 0.000 1.144 367 P CA 1.571 64.921 63.100 0.416 0.000 0.783 367 P CB 0.049 31.931 31.700 0.304 0.000 0.771 368 S N -0.641 115.167 115.700 0.181 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 1.122 59.425 58.200 0.172 0.000 1.024 368 S CB -1.037 62.226 63.200 0.106 0.000 0.861 368 S HN 0.048 nan 8.310 nan 0.000 0.456 369 I N 0.941 121.605 120.570 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 1.611 62.991 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 -0.490 119.530 119.914 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 1.650 64.026 62.300 0.126 0.000 1.109 370 V CB -0.886 31.037 31.823 0.166 0.000 0.724 370 V HN 0.724 nan 8.190 nan 0.000 0.471 371 H N 1.497 120.600 119.070 0.055 0.000 2.457 371 H HA -0.015 4.540 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 -0.165 29.626 29.762 0.049 0.000 1.382 371 H HN 0.584 nan 8.280 nan 0.000 0.535 372 R N 0.000 120.337 120.500 -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 55.960 56.100 -0.234 0.000 0.921 372 R CB 0.000 30.189 30.300 -0.185 0.000 0.687 372 R HN 0.000 nan 8.270 nan 0.000 0.535