REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1o1g_1_9 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 4.115 4.350 0.000 0.000 0.222 2 E C 1.032 177.578 176.600 -0.089 0.000 1.072 2 E CA 2.709 59.071 56.400 -0.063 0.000 0.902 2 E CB -0.206 29.461 29.700 -0.056 0.000 0.780 2 E HN 0.669 nan 8.360 nan 0.000 0.467 3 D N -2.151 118.212 120.400 -0.062 0.000 2.520 3 D HA 0.013 4.653 4.640 0.000 0.000 0.223 3 D C 1.304 177.616 176.300 0.020 0.000 1.186 3 D CA 0.139 54.101 54.000 -0.064 0.000 0.821 3 D CB -0.485 40.229 40.800 -0.144 0.000 1.072 3 D HN 0.202 nan 8.370 nan 0.000 0.518 4 E N 1.360 121.582 120.200 0.037 0.000 2.085 4 E HA -0.228 4.122 4.350 0.000 0.000 0.194 4 E C 1.354 178.001 176.600 0.079 0.000 0.994 4 E CA 2.192 58.632 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 0.403 nan 8.360 nan 0.000 0.453 5 T N -1.970 112.618 114.554 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 63.583 62.100 0.063 0.000 1.140 5 T CB -0.628 68.242 68.868 0.003 0.000 0.872 5 T HN 0.019 nan 8.240 nan 0.000 0.446 6 T N 2.221 116.858 114.554 0.139 0.000 3.035 6 T HA 0.385 4.735 4.350 0.000 0.000 0.268 6 T C 1.033 175.916 174.700 0.304 0.000 1.109 6 T CA 0.507 62.735 62.100 0.213 0.000 1.119 6 T CB -0.461 68.356 68.868 -0.086 0.000 0.900 6 T HN 0.682 nan 8.240 nan 0.000 0.503 7 A N 1.750 124.691 122.820 0.202 0.000 2.409 7 A HA 0.578 4.898 4.320 0.000 0.000 0.262 7 A C 0.059 177.756 177.584 0.188 0.000 1.113 7 A CA -0.393 51.745 52.037 0.168 0.000 0.790 7 A CB 0.033 19.188 19.000 0.259 0.000 1.046 7 A HN 0.449 nan 8.150 nan 0.000 0.496 8 L N 2.380 123.663 121.223 0.099 0.000 2.344 8 L HA 0.634 4.974 4.340 0.000 0.000 0.272 8 L C -0.659 176.216 176.870 0.009 0.000 1.035 8 L CA -0.898 53.928 54.840 -0.024 0.000 0.807 8 L CB 1.703 43.706 42.059 -0.093 0.000 1.237 8 L HN 0.388 nan 8.230 nan 0.000 0.442 9 V N 1.281 121.186 119.914 -0.015 0.000 2.482 9 V HA 0.239 4.359 4.120 0.000 0.000 0.295 9 V C -0.811 175.361 176.094 0.130 0.000 1.026 9 V CA -0.548 61.706 62.300 -0.077 0.000 0.856 9 V CB 1.911 33.410 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 0.653 5.113 4.460 0.000 0.000 0.324 10 C C -0.523 174.556 174.990 0.148 0.000 1.226 10 C CA -0.459 58.644 59.018 0.142 0.000 1.450 10 C CB 0.259 28.034 27.740 0.059 0.000 2.123 10 C HN 0.951 nan 8.230 nan 0.000 0.454 11 D N 4.809 125.340 120.400 0.217 0.000 2.412 11 D HA 0.269 4.909 4.640 0.000 0.000 0.224 11 D C -0.293 176.058 176.300 0.084 0.000 1.093 11 D CA 0.097 54.196 54.000 0.165 0.000 0.850 11 D CB 0.541 41.493 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 52.831 53.050 0.017 0.000 0.952 12 N CB 1.798 40.322 38.487 0.062 0.000 1.093 12 N HN 0.458 nan 8.380 nan 0.000 0.490 13 G N 0.049 108.820 108.800 -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 0.483 175.361 174.900 -0.037 0.000 1.250 13 G CA -0.420 44.665 45.100 -0.025 0.000 0.996 13 G HN 0.382 nan 8.290 nan 0.000 0.489 14 S N -0.818 114.877 115.700 -0.010 0.000 2.406 14 S HA 0.008 4.478 4.470 0.000 0.000 0.228 14 S C 2.061 176.697 174.600 0.060 0.000 1.020 14 S CA 1.428 59.627 58.200 -0.002 0.000 0.965 14 S CB 0.057 63.238 63.200 -0.030 0.000 0.798 14 S HN 0.804 nan 8.310 nan 0.000 0.488 15 G N 0.073 108.899 108.800 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 1.206 122.406 121.223 -0.040 0.000 2.354 16 L HA 0.639 4.979 4.340 0.000 0.000 0.269 16 L C -0.355 176.390 176.870 -0.208 0.000 1.005 16 L CA -1.167 53.605 54.840 -0.113 0.000 0.819 16 L CB 1.814 43.843 42.059 -0.051 0.000 1.311 16 L HN -0.124 nan 8.230 nan 0.000 0.423 17 V N 2.163 121.816 119.914 -0.436 0.000 2.539 17 V HA 0.503 4.623 4.120 0.000 0.000 0.292 17 V C -0.179 175.709 176.094 -0.344 0.000 1.045 17 V CA -0.820 61.191 62.300 -0.482 0.000 0.945 17 V CB 1.800 33.048 31.823 -0.958 0.000 0.993 17 V HN 0.598 nan 8.190 nan 0.000 0.464 18 K N 2.943 123.242 120.400 -0.168 0.000 2.323 18 K HA 0.879 5.199 4.320 0.000 0.000 0.259 18 K C -0.481 176.035 176.600 -0.139 0.000 0.947 18 K CA -0.057 56.095 56.287 -0.224 0.000 0.819 18 K CB 1.975 34.370 32.500 -0.175 0.000 1.109 18 K HN 0.955 nan 8.250 nan 0.000 0.429 19 A N 1.095 123.767 122.820 -0.248 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 -0.101 0.000 1.126 19 A CA -0.203 51.847 52.037 0.022 0.000 0.695 19 A CB 1.686 20.699 19.000 0.021 0.000 1.290 19 A HN 0.784 nan 8.150 nan 0.000 0.414 20 G N -1.318 107.498 108.800 0.026 0.000 2.352 20 G HA2 0.504 4.464 3.960 0.000 0.000 0.283 20 G HA3 0.504 4.464 3.960 0.000 0.000 0.283 20 G C -1.666 173.144 174.900 -0.149 0.000 1.308 20 G CA -0.750 44.317 45.100 -0.055 0.000 0.892 20 G HN 0.897 nan 8.290 nan 0.000 0.504 21 F N 1.370 121.521 119.950 0.334 0.000 2.443 21 F HA 0.700 5.227 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 2.064 41.143 39.000 0.131 0.000 1.136 21 F HN 0.738 nan 8.300 nan 0.000 0.470 22 A N 1.980 124.924 122.820 0.207 0.000 2.520 22 A HA 0.463 4.783 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 0.934 53.004 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 2.206 111.063 108.800 0.094 0.000 2.659 23 G HA2 -0.169 3.791 3.960 0.000 0.000 0.202 23 G HA3 -0.169 3.791 3.960 0.000 0.000 0.202 23 G C 0.043 175.036 174.900 0.154 0.000 1.186 23 G CA 0.118 45.286 45.100 0.113 0.000 0.783 23 G HN 0.763 nan 8.290 nan 0.000 0.521 24 D N 1.413 121.965 120.400 0.254 0.000 2.364 24 D HA 0.251 4.891 4.640 0.000 0.000 0.236 24 D C 0.595 177.076 176.300 0.302 0.000 1.221 24 D CA 0.159 54.323 54.000 0.273 0.000 0.891 24 D CB 0.644 41.651 40.800 0.345 0.000 1.190 24 D HN 0.291 nan 8.370 nan 0.000 0.449 25 D N -0.795 119.733 120.400 0.214 0.000 2.333 25 D HA 0.176 4.816 4.640 0.000 0.000 0.208 25 D C 0.179 176.617 176.300 0.231 0.000 0.984 25 D CA 0.489 54.606 54.000 0.196 0.000 0.873 25 D CB 0.685 41.553 40.800 0.114 0.000 0.935 25 D HN 0.355 nan 8.370 nan 0.000 0.521 26 A N 1.032 123.925 122.820 0.122 0.000 2.606 26 A HA 0.504 4.824 4.320 0.000 0.000 0.293 26 A C -2.713 174.418 177.584 -0.755 0.000 1.082 26 A CA -1.178 50.748 52.037 -0.186 0.000 0.685 26 A CB 1.558 20.482 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 -1.558 0.000 0.763 27 P CB 0.891 31.634 31.700 -1.596 0.000 0.810 28 R N 3.295 123.525 120.500 -0.448 0.000 2.148 28 R HA 0.112 4.452 4.340 0.000 0.000 0.223 28 R C 0.395 176.605 176.300 -0.149 0.000 1.088 28 R CA 1.090 57.087 56.100 -0.171 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 -0.445 122.263 122.820 -0.187 0.000 2.381 29 A HA 0.635 4.955 4.320 0.000 0.000 0.299 29 A C -1.544 176.040 177.584 -0.001 0.000 1.049 29 A CA -0.686 51.338 52.037 -0.021 0.000 0.715 29 A CB 1.912 20.965 19.000 0.088 0.000 1.222 29 A HN -0.032 nan 8.150 nan 0.000 0.428 30 V N 2.727 122.707 119.914 0.110 0.000 2.623 30 V HA 0.817 4.937 4.120 0.000 0.000 0.304 30 V C -0.966 175.296 176.094 0.281 0.000 1.054 30 V CA -0.483 61.854 62.300 0.061 0.000 0.882 30 V CB 0.863 32.672 31.823 -0.024 0.000 1.002 30 V HN 1.174 nan 8.190 nan 0.000 0.424 31 F N 3.585 123.518 119.950 -0.029 0.000 2.725 31 F HA 0.826 5.353 4.527 0.000 0.000 0.309 31 F C -3.137 172.645 175.800 -0.030 0.000 1.132 31 F CA -2.419 55.571 58.000 -0.017 0.000 0.957 31 F CB 1.338 40.341 39.000 0.005 0.000 1.286 31 F HN 0.317 nan 8.300 nan 0.000 0.440 32 P HA 0.021 nan 4.420 nan 0.000 0.269 32 P C -0.257 176.999 177.300 -0.073 0.000 1.209 32 P CA 0.017 63.112 63.100 -0.009 0.000 0.776 32 P CB 1.408 33.098 31.700 -0.017 0.000 0.876 33 S N 2.346 117.938 115.700 -0.179 0.000 3.548 33 S HA 0.262 4.732 4.470 0.000 0.000 0.195 33 S C 0.331 174.724 174.600 -0.346 0.000 1.432 33 S CA -0.581 57.483 58.200 -0.226 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 0.357 120.731 120.570 -0.328 0.000 2.957 34 I HA 0.671 4.841 4.170 0.000 0.000 0.310 34 I C -0.476 175.508 176.117 -0.221 0.000 1.063 34 I CA -1.278 59.778 61.300 -0.406 0.000 1.033 34 I CB 1.440 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 1.562 121.366 119.914 -0.184 0.000 2.532 35 V HA 0.625 4.745 4.120 0.000 0.000 0.294 35 V C 0.210 176.261 176.094 -0.072 0.000 1.036 35 V CA -0.439 61.798 62.300 -0.105 0.000 0.876 35 V CB 1.742 33.509 31.823 -0.093 0.000 1.012 35 V HN 1.045 nan 8.190 nan 0.000 0.432 36 G N 3.130 111.919 108.800 -0.017 0.000 2.371 36 G HA2 0.704 4.664 3.960 0.000 0.000 0.326 36 G HA3 0.704 4.664 3.960 0.000 0.000 0.326 36 G C -0.823 174.114 174.900 0.062 0.000 1.127 36 G CA -0.677 44.431 45.100 0.014 0.000 0.885 36 G HN 0.498 nan 8.290 nan 0.000 0.477 37 R N 2.268 122.790 120.500 0.037 0.000 2.435 37 R HA 0.437 4.777 4.340 0.000 0.000 0.308 37 R C -2.455 173.867 176.300 0.036 0.000 0.975 37 R CA -2.335 53.787 56.100 0.035 0.000 0.867 37 R CB 1.893 32.194 30.300 0.001 0.000 1.171 37 R HN 0.343 nan 8.270 nan 0.000 0.470 38 P HA -0.017 nan 4.420 nan 0.000 0.262 38 P C -0.238 177.049 177.300 -0.022 0.000 1.199 38 P CA 0.121 63.251 63.100 0.051 0.000 0.763 38 P CB 0.776 32.539 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 -0.069 4.271 4.340 0.000 0.000 0.224 39 R C 0.240 176.231 176.300 -0.515 0.000 1.101 39 R CA 1.053 56.993 56.100 -0.266 0.000 0.995 39 R CB -0.369 29.739 30.300 -0.321 0.000 0.870 39 R HN 0.712 nan 8.270 nan 0.000 0.463 40 H N -1.137 117.943 119.070 0.017 0.000 2.928 40 H HA 0.237 4.793 4.556 0.000 0.000 0.371 40 H C -0.648 174.692 175.328 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 1.115 121.001 119.800 0.143 0.000 2.261 41 Q HA 0.587 4.927 4.340 0.000 0.000 0.252 41 Q C 0.275 176.322 176.000 0.078 0.000 0.915 41 Q CA -0.095 55.759 55.803 0.086 0.000 0.915 41 Q CB 1.702 30.474 28.738 0.057 0.000 1.204 41 Q HN 0.975 nan 8.270 nan 0.000 0.421 42 G N -0.265 108.573 108.800 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 -1.408 173.525 174.900 0.055 0.000 1.297 42 G CA -0.123 45.008 45.100 0.051 0.000 0.853 42 G HN 0.653 nan 8.290 nan 0.000 0.535 43 V N -2.795 117.148 119.914 0.047 0.000 3.130 43 V HA 0.901 5.021 4.120 0.000 0.000 0.310 43 V C 0.013 176.137 176.094 0.049 0.000 1.158 43 V CA -1.354 60.978 62.300 0.053 0.000 1.029 43 V CB 2.005 33.851 31.823 0.038 0.000 1.057 43 V HN 0.912 nan 8.190 nan 0.000 0.436 44 M N 1.477 121.113 119.600 0.061 0.000 2.291 44 M HA 0.459 4.939 4.480 0.000 0.000 0.324 44 M C -0.038 176.284 176.300 0.035 0.000 1.148 44 M CA -0.654 54.674 55.300 0.047 0.000 1.104 44 M CB 1.332 33.969 32.600 0.060 0.000 1.483 44 M HN 0.580 nan 8.290 nan 0.000 0.467 45 V N 2.512 122.441 119.914 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 1.684 63.996 62.300 0.020 0.000 1.089 45 V CB -0.354 31.477 31.823 0.014 0.000 0.978 45 V HN 1.180 nan 8.190 nan 0.000 0.474 46 G N 4.469 113.281 108.800 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 -0.119 174.793 174.900 0.020 0.000 0.997 46 G CA 0.204 45.315 45.100 0.018 0.000 0.623 46 G HN 0.531 nan 8.290 nan 0.000 0.514 47 M N 1.001 120.617 119.600 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 55.812 55.300 0.028 0.000 0.982 47 M CB 1.423 34.050 32.600 0.045 0.000 1.534 47 M HN 0.382 nan 8.290 nan 0.000 0.488 48 G N -0.100 108.706 108.800 0.011 0.000 2.522 48 G HA2 0.320 4.280 3.960 0.000 0.000 0.304 48 G HA3 0.320 4.280 3.960 0.000 0.000 0.304 48 G C -0.815 174.087 174.900 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 0.209 120.009 119.800 0.001 0.000 2.286 49 Q HA 0.072 4.412 4.340 0.000 0.000 0.290 49 Q C -0.227 175.751 176.000 -0.037 0.000 1.049 49 Q CA 0.811 56.614 55.803 -0.001 0.000 0.923 49 Q CB 0.869 29.607 28.738 0.000 0.000 1.183 49 Q HN 0.269 nan 8.270 nan 0.000 0.383 50 K N 2.703 123.071 120.400 -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 55.867 56.287 -0.168 0.000 0.801 50 K CB 1.309 33.585 32.500 -0.373 0.000 1.137 50 K HN 0.614 nan 8.250 nan 0.000 0.424 51 D N 0.409 120.726 120.400 -0.138 0.000 2.289 51 D HA -0.045 4.595 4.640 0.000 0.000 0.207 51 D C 0.273 176.521 176.300 -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 -1.773 113.817 115.700 -0.183 0.000 2.565 52 S HA 0.534 5.004 4.470 0.000 0.000 0.269 52 S C -2.244 172.197 174.600 -0.264 0.000 1.153 52 S CA -0.729 57.394 58.200 -0.129 0.000 0.835 52 S CB 1.074 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 0.491 120.748 120.300 -0.071 0.000 2.524 53 Y HA 0.724 5.274 4.550 0.000 0.000 0.347 53 Y C -0.549 175.265 175.900 -0.143 0.000 1.005 53 Y CA -0.552 57.493 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 1.875 121.754 119.914 -0.058 0.000 2.841 54 V HA 0.796 4.916 4.120 0.000 0.000 0.310 54 V C 0.317 176.245 176.094 -0.277 0.000 1.090 54 V CA -0.254 61.913 62.300 -0.221 0.000 0.930 54 V CB 1.318 32.913 31.823 -0.380 0.000 1.014 54 V HN 1.105 nan 8.190 nan 0.000 0.425 55 G N 3.939 112.673 108.800 -0.110 0.000 2.531 55 G HA2 -0.291 3.669 3.960 0.000 0.000 0.274 55 G HA3 -0.291 3.669 3.960 0.000 0.000 0.274 55 G C 0.367 175.262 174.900 -0.008 0.000 1.159 55 G CA 0.950 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 0.580 120.979 120.400 -0.000 0.000 2.149 56 D HA 0.110 4.750 4.640 0.000 0.000 0.201 56 D C 2.196 178.476 176.300 -0.033 0.000 0.972 56 D CA 1.315 55.312 54.000 -0.005 0.000 0.835 56 D CB -0.029 40.776 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 -0.139 4.211 4.350 0.000 0.000 0.195 57 E C 1.981 178.492 176.600 -0.149 0.000 0.990 57 E CA 0.645 57.021 56.400 -0.040 0.000 0.821 57 E CB 0.010 29.782 29.700 0.119 0.000 0.750 57 E HN 0.287 nan 8.360 nan 0.000 0.477 58 A N 0.599 123.368 122.820 -0.085 0.000 1.970 58 A HA -0.170 4.150 4.320 0.000 0.000 0.216 58 A C 2.045 179.557 177.584 -0.120 0.000 1.170 58 A CA 1.047 53.017 52.037 -0.112 0.000 0.645 58 A CB -0.159 18.800 19.000 -0.068 0.000 0.816 58 A HN 0.071 nan 8.150 nan 0.000 0.447 59 Q N 0.787 120.533 119.800 -0.090 0.000 2.049 59 Q HA -0.116 4.224 4.340 0.000 0.000 0.198 59 Q C 2.336 178.294 176.000 -0.070 0.000 0.971 59 Q CA 2.428 58.191 55.803 -0.067 0.000 0.833 59 Q CB -0.481 28.233 28.738 -0.039 0.000 0.896 59 Q HN 0.706 nan 8.270 nan 0.000 0.434 60 S N -0.345 115.308 115.700 -0.078 0.000 2.399 60 S HA -0.123 4.347 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 1.157 59.311 58.200 -0.076 0.000 0.983 60 S CB -0.203 62.956 63.200 -0.068 0.000 0.803 60 S HN 0.319 nan 8.310 nan 0.000 0.480 61 K N 1.248 121.545 120.400 -0.172 0.000 2.570 61 K HA 0.232 4.552 4.320 0.000 0.000 0.210 61 K C 1.687 178.195 176.600 -0.154 0.000 1.048 61 K CA -0.247 55.918 56.287 -0.204 0.000 1.167 61 K CB 0.227 32.488 32.500 -0.398 0.000 0.892 61 K HN 0.538 nan 8.250 nan 0.000 0.480 62 R N -0.333 120.107 120.500 -0.099 0.000 2.152 62 R HA -0.069 4.271 4.340 0.000 0.000 0.232 62 R C 1.802 178.079 176.300 -0.038 0.000 1.117 62 R CA 1.494 57.554 56.100 -0.067 0.000 0.981 62 R CB -0.613 29.662 30.300 -0.041 0.000 0.870 62 R HN 0.132 nan 8.270 nan 0.000 0.451 63 G N 2.457 111.238 108.800 -0.032 0.000 2.448 63 G HA2 -0.176 3.784 3.960 0.000 0.000 0.219 63 G HA3 -0.176 3.784 3.960 0.000 0.000 0.219 63 G C 1.472 176.379 174.900 0.011 0.000 1.127 63 G CA 0.931 46.027 45.100 -0.007 0.000 0.766 63 G HN 0.564 nan 8.290 nan 0.000 0.552 64 I N -2.182 118.387 120.570 -0.001 0.000 3.976 64 I HA 0.490 4.660 4.170 0.000 0.000 0.337 64 I C -0.146 175.989 176.117 0.029 0.000 1.359 64 I CA -0.388 60.942 61.300 0.050 0.000 1.098 64 I CB 0.180 38.211 38.000 0.052 0.000 1.027 64 I HN -0.144 nan 8.210 nan 0.000 0.394 65 L N 0.587 121.805 121.223 -0.008 0.000 2.309 65 L HA 0.644 4.984 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 2.028 44.075 42.059 -0.020 0.000 1.366 65 L HN 0.034 nan 8.230 nan 0.000 0.423 66 T N -0.165 114.380 114.554 -0.015 0.000 2.756 66 T HA 0.560 4.910 4.350 0.000 0.000 0.290 66 T C -0.229 174.463 174.700 -0.014 0.000 0.985 66 T CA -0.633 61.460 62.100 -0.013 0.000 0.955 66 T CB 0.684 69.541 68.868 -0.018 0.000 0.930 66 T HN 0.284 nan 8.240 nan 0.000 0.451 67 L N 3.238 124.454 121.223 -0.013 0.000 2.349 67 L HA 0.480 4.820 4.340 0.000 0.000 0.275 67 L C 0.438 177.300 176.870 -0.013 0.000 1.115 67 L CA -0.323 54.496 54.840 -0.035 0.000 0.820 67 L CB 0.844 42.884 42.059 -0.032 0.000 1.135 67 L HN 0.654 nan 8.230 nan 0.000 0.445 68 K N 2.971 123.331 120.400 -0.067 0.000 2.501 68 K HA 0.381 4.701 4.320 0.000 0.000 0.252 68 K C -1.609 174.937 176.600 -0.090 0.000 0.934 68 K CA -0.652 55.628 56.287 -0.013 0.000 0.797 68 K CB 2.253 34.740 32.500 -0.022 0.000 1.270 68 K HN 0.218 nan 8.250 nan 0.000 0.431 69 Y N 2.227 122.472 120.300 -0.091 0.000 2.518 69 Y HA 0.173 4.723 4.550 0.000 0.000 0.344 69 Y C -1.666 174.145 175.900 -0.147 0.000 0.982 69 Y CA -1.911 56.119 58.100 -0.117 0.000 1.234 69 Y CB 0.927 39.316 38.460 -0.118 0.000 1.114 69 Y HN 0.540 nan 8.280 nan 0.000 0.515 70 P HA -0.107 nan 4.420 nan 0.000 0.221 70 P C -0.231 176.948 177.300 -0.202 0.000 1.145 70 P CA 1.432 64.426 63.100 -0.175 0.000 0.795 70 P CB 0.415 31.958 31.700 -0.261 0.000 0.775 71 I N 0.200 120.688 120.570 -0.135 0.000 2.405 71 I HA 0.165 4.335 4.170 0.000 0.000 0.280 71 I C 0.253 176.305 176.117 -0.108 0.000 1.027 71 I CA -0.570 60.648 61.300 -0.138 0.000 1.161 71 I CB 1.252 39.175 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 -0.397 176.136 176.600 -0.112 0.000 0.986 72 E CA -0.400 55.888 56.400 -0.187 0.000 0.796 72 E CB 0.531 30.145 29.700 -0.144 0.000 1.085 72 E HN 0.466 nan 8.360 nan 0.000 0.398 73 H N 2.234 121.274 119.070 -0.050 0.000 2.839 73 H HA -0.220 4.336 4.556 0.000 0.000 0.298 73 H C 1.081 176.410 175.328 0.003 0.000 1.224 73 H CA 1.101 57.128 56.048 -0.036 0.000 1.144 73 H CB -1.419 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 1.625 122.214 120.570 0.032 0.000 2.385 75 I HA 0.441 4.611 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 -1.597 59.706 61.300 0.005 0.000 1.265 75 I CB 1.260 39.287 38.000 0.046 0.000 1.388 75 I HN 0.047 nan 8.210 nan 0.000 0.480 76 I N 5.631 126.079 120.570 -0.203 0.000 2.436 76 I HA 0.024 4.194 4.170 0.000 0.000 0.289 76 I C 1.313 177.141 176.117 -0.483 0.000 1.083 76 I CA 0.407 61.412 61.300 -0.491 0.000 1.372 76 I CB 0.528 37.946 38.000 -0.970 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 4.389 4.350 0.000 0.000 0.250 77 T C 0.602 175.149 174.700 -0.256 0.000 1.052 77 T CA 0.507 62.474 62.100 -0.222 0.000 1.125 77 T CB -0.065 68.728 68.868 -0.125 0.000 0.908 77 T HN 0.453 nan 8.240 nan 0.000 0.473 78 N N -0.162 118.335 118.700 -0.338 0.000 2.483 78 N HA 0.229 4.969 4.740 0.000 0.000 0.267 78 N C -0.597 174.732 175.510 -0.301 0.000 0.998 78 N CA -0.697 52.221 53.050 -0.220 0.000 0.918 78 N CB 0.743 39.162 38.487 -0.112 0.000 1.215 78 N HN 0.124 nan 8.380 nan 0.000 0.500 79 W N 1.353 122.647 121.300 -0.010 0.000 2.584 79 W HA 0.034 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 1.077 177.400 176.300 0.038 0.000 0.980 80 D CA 1.536 55.597 54.000 0.101 0.000 0.831 80 D CB -0.209 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 -0.013 120.374 120.400 -0.023 0.000 2.264 81 D HA -0.106 4.534 4.640 0.000 0.000 0.208 81 D C 1.897 178.105 176.300 -0.153 0.000 0.966 81 D CA 0.487 54.441 54.000 -0.077 0.000 0.864 81 D CB -0.180 40.560 40.800 -0.100 0.000 0.933 81 D HN 0.274 nan 8.370 nan 0.000 0.499 82 M N 0.473 119.932 119.600 -0.234 0.000 2.160 82 M HA -0.048 4.432 4.480 0.000 0.000 0.264 82 M C 1.879 177.929 176.300 -0.417 0.000 1.073 82 M CA 1.323 56.322 55.300 -0.502 0.000 1.142 82 M CB -0.149 32.027 32.600 -0.708 0.000 1.358 82 M HN -0.100 nan 8.290 nan 0.000 0.422 83 E N -0.234 119.968 120.200 0.003 0.000 2.160 83 E HA -0.259 4.091 4.350 0.000 0.000 0.195 83 E C 1.852 178.692 176.600 0.399 0.000 0.991 83 E CA 1.353 58.010 56.400 0.430 0.000 0.810 83 E CB -0.013 29.922 29.700 0.393 0.000 0.742 83 E HN 0.505 nan 8.360 nan 0.000 0.466 84 K N 0.198 120.697 120.400 0.165 0.000 2.026 84 K HA -0.120 4.200 4.320 0.000 0.000 0.208 84 K C 2.209 178.903 176.600 0.157 0.000 1.048 84 K CA 1.608 57.980 56.287 0.141 0.000 0.929 84 K CB -0.125 32.389 32.500 0.024 0.000 0.713 84 K HN 0.235 nan 8.250 nan 0.000 0.439 85 I N -0.305 120.262 120.570 -0.004 0.000 2.286 85 I HA -0.286 3.884 4.170 0.000 0.000 0.248 85 I C 2.081 178.250 176.117 0.086 0.000 1.115 85 I CA 0.949 62.255 61.300 0.009 0.000 1.392 85 I CB -0.320 37.564 38.000 -0.193 0.000 1.065 85 I HN 0.345 nan 8.210 nan 0.000 0.418 86 W N 0.846 122.156 121.300 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 -0.410 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 -1.403 117.870 119.070 0.338 0.000 2.319 87 H HA -0.266 4.290 4.556 0.000 0.000 0.297 87 H C 2.305 177.855 175.328 0.371 0.000 1.097 87 H CA 2.697 59.061 56.048 0.526 0.000 1.285 87 H CB -0.446 29.671 29.762 0.592 0.000 1.368 87 H HN 0.061 nan 8.280 nan 0.000 0.495 88 H N -0.636 118.659 119.070 0.375 0.000 2.352 88 H HA -0.119 4.437 4.556 0.000 0.000 0.299 88 H C 2.049 177.422 175.328 0.074 0.000 1.097 88 H CA 2.346 58.522 56.048 0.214 0.000 1.311 88 H CB -0.293 29.546 29.762 0.128 0.000 1.377 88 H HN 0.416 nan 8.280 nan 0.000 0.504 89 T N 0.079 114.650 114.554 0.028 0.000 2.737 89 T HA -0.123 4.227 4.350 0.000 0.000 0.265 89 T C 1.657 176.248 174.700 -0.182 0.000 1.038 89 T CA 1.481 63.545 62.100 -0.060 0.000 1.144 89 T CB -0.464 68.352 68.868 -0.088 0.000 0.866 89 T HN 0.172 nan 8.240 nan 0.000 0.434 90 F N 0.468 120.305 119.950 -0.189 0.000 2.060 90 F HA 0.086 4.613 4.527 0.000 0.000 0.295 90 F C 2.245 177.838 175.800 -0.344 0.000 1.120 90 F CA 0.396 58.159 58.000 -0.395 0.000 1.205 90 F CB -1.268 37.300 39.000 -0.721 0.000 0.986 90 F HN 0.134 nan 8.300 nan 0.000 0.470 91 Y N -0.101 120.226 120.300 0.045 0.000 2.337 91 Y HA -0.049 4.501 4.550 0.000 0.000 0.293 91 Y C 1.828 177.695 175.900 -0.056 0.000 1.123 91 Y CA 1.261 59.352 58.100 -0.015 0.000 1.201 91 Y CB -0.870 37.558 38.460 -0.054 0.000 1.011 91 Y HN 0.144 nan 8.280 nan 0.000 0.545 92 N N -1.275 117.416 118.700 -0.015 0.000 2.571 92 N HA -0.050 4.690 4.740 0.000 0.000 0.195 92 N C 1.515 176.891 175.510 -0.222 0.000 1.040 92 N CA 0.405 53.364 53.050 -0.152 0.000 0.890 92 N CB 0.081 38.370 38.487 -0.330 0.000 1.233 92 N HN 0.011 nan 8.380 nan 0.000 0.435 93 E N 1.254 121.239 120.200 -0.357 0.000 2.015 93 E HA -0.011 4.339 4.350 0.000 0.000 0.191 93 E C 1.798 178.339 176.600 -0.099 0.000 0.991 93 E CA 0.928 57.171 56.400 -0.261 0.000 0.802 93 E CB -0.079 29.436 29.700 -0.308 0.000 0.759 93 E HN 0.365 nan 8.360 nan 0.000 0.447 94 L N -0.280 120.905 121.223 -0.063 0.000 2.529 94 L HA 0.191 4.531 4.340 0.000 0.000 0.223 94 L C 0.557 177.472 176.870 0.075 0.000 1.113 94 L CA -0.001 54.847 54.840 0.014 0.000 0.861 94 L CB -0.011 41.989 42.059 -0.098 0.000 1.012 94 L HN 0.059 nan 8.230 nan 0.000 0.461 95 R N -0.072 120.446 120.500 0.030 0.000 3.758 95 R HA -0.152 4.188 4.340 0.000 0.000 0.299 95 R C -0.027 176.314 176.300 0.068 0.000 1.182 95 R CA 0.681 56.817 56.100 0.061 0.000 0.809 95 R CB -2.298 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 -2.987 116.934 119.914 0.011 0.000 2.973 96 V HA 0.842 4.962 4.120 0.000 0.000 0.314 96 V C 0.654 176.694 176.094 -0.091 0.000 1.066 96 V CA -0.507 61.775 62.300 -0.031 0.000 1.021 96 V CB 1.885 33.578 31.823 -0.216 0.000 1.076 96 V HN 0.179 nan 8.190 nan 0.000 0.462 97 A N 3.286 126.102 122.820 -0.007 0.000 2.289 97 A HA 0.690 5.010 4.320 0.000 0.000 0.298 97 A C -1.081 176.413 177.584 -0.149 0.000 1.208 97 A CA -1.576 50.437 52.037 -0.040 0.000 0.845 97 A CB 0.603 19.649 19.000 0.077 0.000 1.125 97 A HN 0.817 nan 8.150 nan 0.000 0.517 98 P HA -0.161 nan 4.420 nan 0.000 0.221 98 P C 0.695 177.841 177.300 -0.255 0.000 1.150 98 P CA 1.045 63.790 63.100 -0.593 0.000 0.800 98 P CB 0.201 31.165 31.700 -1.226 0.000 0.787 99 E N 1.067 121.197 120.200 -0.117 0.000 2.515 99 E HA -0.143 4.207 4.350 0.000 0.000 0.201 99 E C 1.073 177.639 176.600 -0.057 0.000 1.071 99 E CA 0.720 57.089 56.400 -0.051 0.000 0.880 99 E CB -0.572 29.131 29.700 0.005 0.000 0.828 99 E HN 0.508 nan 8.360 nan 0.000 0.540 100 E N 0.716 120.871 120.200 -0.075 0.000 2.812 100 E HA 0.063 4.413 4.350 0.000 0.000 0.211 100 E C -0.533 175.855 176.600 -0.353 0.000 0.986 100 E CA -0.388 55.906 56.400 -0.175 0.000 1.119 100 E CB -0.123 29.468 29.700 -0.183 0.000 1.046 100 E HN 0.199 nan 8.360 nan 0.000 0.474 101 H N 1.501 120.468 119.070 -0.172 0.000 2.547 101 H HA 0.407 4.963 4.556 0.000 0.000 0.342 101 H C -2.580 172.599 175.328 -0.249 0.000 1.048 101 H CA -1.717 54.224 56.048 -0.178 0.000 1.204 101 H CB 2.312 31.981 29.762 -0.155 0.000 1.493 101 H HN 0.034 nan 8.280 nan 0.000 0.511 102 P HA 0.071 nan 4.420 nan 0.000 0.271 102 P C -0.482 176.668 177.300 -0.249 0.000 1.216 102 P CA -0.101 62.704 63.100 -0.492 0.000 0.776 102 P CB 0.743 31.779 31.700 -1.108 0.000 0.881 103 T N 3.553 118.047 114.554 -0.099 0.000 2.833 103 T HA 0.414 4.764 4.350 0.000 0.000 0.297 103 T C -0.387 174.490 174.700 0.296 0.000 1.015 103 T CA -0.437 61.698 62.100 0.058 0.000 0.963 103 T CB 0.222 69.044 68.868 -0.076 0.000 0.955 103 T HN 0.238 nan 8.240 nan 0.000 0.449 104 L N 5.461 126.879 121.223 0.325 0.000 2.264 104 L HA 0.628 4.968 4.340 0.000 0.000 0.289 104 L C -1.041 175.887 176.870 0.097 0.000 1.044 104 L CA -0.539 54.457 54.840 0.261 0.000 0.807 104 L CB 0.317 42.431 42.059 0.091 0.000 1.192 104 L HN 0.562 nan 8.230 nan 0.000 0.425 105 L N 3.546 124.818 121.223 0.082 0.000 2.331 105 L HA 0.688 5.028 4.340 0.000 0.000 0.268 105 L C 0.121 177.015 176.870 0.040 0.000 1.015 105 L CA -0.712 54.151 54.840 0.039 0.000 0.807 105 L CB 2.182 44.242 42.059 0.003 0.000 1.293 105 L HN 0.628 nan 8.230 nan 0.000 0.451 106 T N -2.145 112.444 114.554 0.059 0.000 2.908 106 T HA 0.646 4.996 4.350 0.000 0.000 0.290 106 T C -0.722 174.014 174.700 0.060 0.000 1.034 106 T CA -0.812 61.313 62.100 0.041 0.000 1.010 106 T CB 2.192 71.084 68.868 0.040 0.000 1.068 106 T HN 0.742 nan 8.240 nan 0.000 0.481 107 E N 1.086 121.306 120.200 0.033 0.000 2.393 107 E HA 0.734 5.084 4.350 0.000 0.000 0.265 107 E C -0.606 175.999 176.600 0.008 0.000 0.941 107 E CA -1.641 54.785 56.400 0.044 0.000 0.801 107 E CB 1.675 31.408 29.700 0.055 0.000 1.313 107 E HN 0.848 nan 8.360 nan 0.000 0.435 108 A N 0.992 123.817 122.820 0.009 0.000 2.287 108 A HA 0.382 4.702 4.320 0.000 0.000 0.273 108 A C -1.756 175.767 177.584 -0.103 0.000 1.091 108 A CA -1.358 50.653 52.037 -0.043 0.000 0.817 108 A CB -0.148 18.864 19.000 0.019 0.000 1.069 108 A HN 0.631 nan 8.150 nan 0.000 0.492 109 P HA -0.169 nan 4.420 nan 0.000 0.218 109 P C 0.221 177.449 177.300 -0.119 0.000 1.165 109 P CA 1.618 64.555 63.100 -0.272 0.000 0.922 109 P CB 0.031 31.355 31.700 -0.627 0.000 0.794 110 L N -2.407 118.791 121.223 -0.042 0.000 3.100 110 L HA 0.274 4.614 4.340 0.000 0.000 0.259 110 L C 0.254 177.149 176.870 0.042 0.000 1.316 110 L CA -0.697 54.147 54.840 0.007 0.000 0.992 110 L CB -0.402 41.673 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 0.086 4.826 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 0.001 nan 8.380 nan 0.000 0.474 112 P HA -0.009 nan 4.420 nan 0.000 0.261 112 P C 0.419 177.760 177.300 0.069 0.000 1.183 112 P CA 0.100 63.250 63.100 0.085 0.000 0.761 112 P CB 0.467 32.221 31.700 0.090 0.000 0.785 113 K N 2.952 123.367 120.400 0.026 0.000 2.144 113 K HA -0.278 4.042 4.320 0.000 0.000 0.209 113 K C 1.803 178.247 176.600 -0.260 0.000 1.047 113 K CA 2.073 58.266 56.287 -0.156 0.000 0.927 113 K CB -0.572 31.738 32.500 -0.316 0.000 0.716 113 K HN 0.496 nan 8.250 nan 0.000 0.454 114 A N 1.559 124.306 122.820 -0.120 0.000 1.969 114 A HA -0.162 4.158 4.320 0.000 0.000 0.218 114 A C 1.722 179.282 177.584 -0.039 0.000 1.169 114 A CA 1.594 53.578 52.037 -0.087 0.000 0.635 114 A CB -0.359 18.618 19.000 -0.039 0.000 0.810 114 A HN 0.257 nan 8.150 nan 0.000 0.445 115 N N -0.454 118.293 118.700 0.078 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 1.328 54.518 53.050 0.233 0.000 0.854 115 N CB -0.399 38.330 38.487 0.404 0.000 0.994 115 N HN 0.556 nan 8.380 nan 0.000 0.426 116 R N 1.216 121.806 120.500 0.150 0.000 2.081 116 R HA -0.054 4.286 4.340 0.000 0.000 0.235 116 R C 1.452 177.817 176.300 0.108 0.000 1.131 116 R CA 1.303 57.495 56.100 0.154 0.000 0.960 116 R CB 0.012 30.432 30.300 0.199 0.000 0.856 116 R HN 0.363 nan 8.270 nan 0.000 0.436 117 E N -0.040 120.188 120.200 0.046 0.000 2.110 117 E HA -0.218 4.132 4.350 0.000 0.000 0.193 117 E C 1.876 178.467 176.600 -0.015 0.000 0.988 117 E CA 1.052 57.472 56.400 0.034 0.000 0.804 117 E CB 0.041 29.729 29.700 -0.020 0.000 0.745 117 E HN 0.076 nan 8.360 nan 0.000 0.458 118 K N 1.604 121.930 120.400 -0.123 0.000 2.031 118 K HA -0.096 4.224 4.320 0.000 0.000 0.205 118 K C 2.172 178.675 176.600 -0.161 0.000 1.049 118 K CA 1.374 57.474 56.287 -0.311 0.000 0.939 118 K CB -0.197 31.779 32.500 -0.874 0.000 0.717 118 K HN 0.165 nan 8.250 nan 0.000 0.438 119 M N -1.288 118.353 119.600 0.068 0.000 2.460 119 M HA -0.038 4.442 4.480 0.000 0.000 0.263 119 M C 1.019 177.334 176.300 0.026 0.000 1.071 119 M CA 1.662 57.123 55.300 0.268 0.000 1.096 119 M CB -0.472 32.410 32.600 0.470 0.000 1.408 119 M HN -0.111 nan 8.290 nan 0.000 0.463 120 T N 0.666 115.211 114.554 -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 1.297 63.329 62.100 -0.113 0.000 1.141 120 T CB -0.216 68.649 68.868 -0.005 0.000 0.873 120 T HN 0.452 nan 8.240 nan 0.000 0.449 121 Q N 0.975 120.758 119.800 -0.028 0.000 2.077 121 Q HA -0.119 4.221 4.340 0.000 0.000 0.206 121 Q C 2.202 178.226 176.000 0.041 0.000 0.989 121 Q CA 1.646 57.478 55.803 0.048 0.000 0.853 121 Q CB -0.437 28.338 28.738 0.062 0.000 0.907 121 Q HN 0.546 nan 8.270 nan 0.000 0.418 122 I N 0.049 120.654 120.570 0.059 0.000 2.500 122 I HA -0.237 3.933 4.170 0.000 0.000 0.252 122 I C 2.445 178.646 176.117 0.141 0.000 1.142 122 I CA 0.403 61.781 61.300 0.130 0.000 1.451 122 I CB -0.199 37.994 38.000 0.321 0.000 1.093 122 I HN 0.184 nan 8.210 nan 0.000 0.430 123 M N -0.051 119.553 119.600 0.007 0.000 2.064 123 M HA -0.155 4.325 4.480 0.000 0.000 0.260 123 M C 2.367 178.605 176.300 -0.103 0.000 1.073 123 M CA 2.095 57.349 55.300 -0.076 0.000 1.124 123 M CB -1.017 31.323 32.600 -0.433 0.000 1.326 123 M HN 0.116 nan 8.290 nan 0.000 0.410 124 F N 0.598 120.483 119.950 -0.109 0.000 2.163 124 F HA -0.093 4.434 4.527 0.000 0.000 0.297 124 F C 2.416 178.208 175.800 -0.013 0.000 1.094 124 F CA 1.133 59.056 58.000 -0.130 0.000 1.290 124 F CB -0.708 38.035 39.000 -0.429 0.000 1.017 124 F HN 0.296 nan 8.300 nan 0.000 0.483 125 E N -1.038 119.273 120.200 0.186 0.000 2.250 125 E HA -0.067 4.283 4.350 0.000 0.000 0.192 125 E C 1.939 178.582 176.600 0.072 0.000 0.986 125 E CA 1.451 57.949 56.400 0.163 0.000 0.849 125 E CB -0.068 29.738 29.700 0.176 0.000 0.797 125 E HN 0.428 nan 8.360 nan 0.000 0.482 126 T N -2.460 112.088 114.554 -0.010 0.000 2.990 126 T HA 0.089 4.439 4.350 0.000 0.000 0.249 126 T C 1.283 175.850 174.700 -0.223 0.000 1.039 126 T CA -0.108 61.904 62.100 -0.147 0.000 1.036 126 T CB -0.094 68.603 68.868 -0.285 0.000 0.994 126 T HN -0.049 nan 8.240 nan 0.000 0.489 127 F N 1.847 121.856 119.950 0.098 0.000 2.717 127 F HA 0.400 4.927 4.527 0.000 0.000 0.295 127 F C 1.082 176.866 175.800 -0.027 0.000 1.117 127 F CA -0.648 57.380 58.000 0.046 0.000 1.361 127 F CB -0.450 38.549 39.000 -0.003 0.000 1.112 127 F HN 0.200 nan 8.300 nan 0.000 0.594 128 N N 0.849 119.649 118.700 0.166 0.000 2.738 128 N HA -0.180 4.560 4.740 0.000 0.000 0.249 128 N C -0.637 174.923 175.510 0.083 0.000 1.047 128 N CA 0.579 53.712 53.050 0.138 0.000 0.707 128 N CB -1.437 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 -2.039 117.893 119.914 0.031 0.000 2.881 129 V HA 0.422 4.542 4.120 0.000 0.000 0.303 129 V C -0.487 175.646 176.094 0.065 0.000 1.070 129 V CA -0.608 61.648 62.300 -0.073 0.000 1.074 129 V CB 0.860 32.540 31.823 -0.238 0.000 1.012 129 V HN 0.132 nan 8.190 nan 0.000 0.482 130 P HA 0.036 nan 4.420 nan 0.000 0.215 130 P C 0.393 177.788 177.300 0.159 0.000 1.153 130 P CA 2.125 65.246 63.100 0.036 0.000 0.853 130 P CB 0.284 31.935 31.700 -0.082 0.000 0.788 131 A N -1.400 121.470 122.820 0.083 0.000 2.612 131 A HA 0.738 5.058 4.320 0.000 0.000 0.293 131 A C -0.736 176.886 177.584 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 20.151 19.000 0.002 0.000 1.279 131 A HN 0.105 nan 8.150 nan 0.000 0.411 132 M N -0.453 119.322 119.600 0.291 0.000 3.079 132 M HA 0.931 5.411 4.480 0.000 0.000 0.277 132 M C -1.067 175.591 176.300 0.597 0.000 1.317 132 M CA -0.707 54.781 55.300 0.314 0.000 0.793 132 M CB 1.391 33.874 32.600 -0.195 0.000 1.690 132 M HN 1.186 nan 8.290 nan 0.000 0.451 133 Y N -0.828 119.628 120.300 0.261 0.000 2.457 133 Y HA 0.649 5.199 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 1.680 40.184 38.460 0.073 0.000 1.335 133 Y HN 0.717 nan 8.280 nan 0.000 0.452 134 V N 5.705 125.377 119.914 -0.403 0.000 2.350 134 V HA 0.818 4.938 4.120 0.000 0.000 0.285 134 V C 0.031 175.914 176.094 -0.352 0.000 1.014 134 V CA -0.208 61.953 62.300 -0.232 0.000 0.831 134 V CB 0.926 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 5.770 128.525 122.820 -0.110 0.000 2.293 135 A HA 0.832 5.152 4.320 0.000 0.000 0.302 135 A C -0.328 177.229 177.584 -0.045 0.000 1.119 135 A CA -0.548 51.462 52.037 -0.045 0.000 0.823 135 A CB 0.539 19.576 19.000 0.060 0.000 1.097 135 A HN 0.757 nan 8.150 nan 0.000 0.491 136 I N 1.214 121.756 120.570 -0.046 0.000 2.472 136 I HA 0.061 4.231 4.170 0.000 0.000 0.290 136 I C 1.432 177.525 176.117 -0.040 0.000 1.016 136 I CA 0.011 61.280 61.300 -0.051 0.000 1.348 136 I CB 1.325 39.282 38.000 -0.071 0.000 1.417 136 I HN 0.902 nan 8.210 nan 0.000 0.521 137 Q N 4.196 123.971 119.800 -0.042 0.000 1.993 137 Q HA -0.218 4.122 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 1.997 57.788 55.803 -0.020 0.000 0.837 137 Q CB -0.271 28.459 28.738 -0.013 0.000 0.902 137 Q HN 0.897 nan 8.270 nan 0.000 0.423 138 A N 0.443 123.234 122.820 -0.048 0.000 1.997 138 A HA -0.196 4.124 4.320 0.000 0.000 0.221 138 A C 2.331 179.905 177.584 -0.015 0.000 1.172 138 A CA 1.658 53.675 52.037 -0.034 0.000 0.645 138 A CB -0.833 18.128 19.000 -0.064 0.000 0.813 138 A HN 0.244 nan 8.150 nan 0.000 0.454 139 V N -0.216 119.683 119.914 -0.025 0.000 2.427 139 V HA -0.225 3.895 4.120 0.000 0.000 0.248 139 V C 2.474 178.590 176.094 0.037 0.000 1.051 139 V CA 1.871 64.166 62.300 -0.007 0.000 1.048 139 V CB -0.653 31.151 31.823 -0.031 0.000 0.666 139 V HN 0.591 nan 8.190 nan 0.000 0.456 140 L N -0.685 120.559 121.223 0.034 0.000 2.156 140 L HA -0.080 4.260 4.340 0.000 0.000 0.208 140 L C 2.596 179.519 176.870 0.088 0.000 1.095 140 L CA 1.099 55.984 54.840 0.075 0.000 0.770 140 L CB -0.563 41.512 42.059 0.026 0.000 0.914 140 L HN 0.252 nan 8.230 nan 0.000 0.439 141 S N 0.204 115.937 115.700 0.054 0.000 2.368 141 S HA -0.163 4.307 4.470 0.000 0.000 0.225 141 S C 1.890 176.514 174.600 0.039 0.000 1.030 141 S CA 1.191 59.417 58.200 0.044 0.000 0.999 141 S CB -0.240 62.979 63.200 0.031 0.000 0.844 141 S HN 0.216 nan 8.310 nan 0.000 0.459 142 L N 0.540 121.792 121.223 0.049 0.000 2.012 142 L HA -0.107 4.233 4.340 0.000 0.000 0.210 142 L C 2.073 178.976 176.870 0.056 0.000 1.073 142 L CA 1.788 56.655 54.840 0.045 0.000 0.748 142 L CB -0.750 41.336 42.059 0.046 0.000 0.891 142 L HN 0.402 nan 8.230 nan 0.000 0.431 143 Y N 0.023 120.302 120.300 -0.034 0.000 2.242 143 Y HA -0.144 4.406 4.550 0.000 0.000 0.291 143 Y C 2.286 178.163 175.900 -0.037 0.000 1.137 143 Y CA 1.276 59.352 58.100 -0.040 0.000 1.181 143 Y CB -0.583 37.846 38.460 -0.052 0.000 0.989 143 Y HN 0.216 nan 8.280 nan 0.000 0.527 144 A N -0.743 121.962 122.820 -0.191 0.000 2.125 144 A HA -0.107 4.213 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 1.460 53.370 52.037 -0.213 0.000 0.671 144 A CB -1.025 17.940 19.000 -0.057 0.000 0.794 144 A HN 0.482 nan 8.150 nan 0.000 0.459 145 S N -1.819 113.812 115.700 -0.114 0.000 2.622 145 S HA 0.423 4.893 4.470 0.000 0.000 0.236 145 S C 1.332 175.875 174.600 -0.096 0.000 0.956 145 S CA 0.888 59.040 58.200 -0.079 0.000 0.971 145 S CB -0.544 62.635 63.200 -0.036 0.000 0.782 145 S HN 1.789 nan 8.310 nan 0.000 0.468 146 G N 2.390 111.086 108.800 -0.174 0.000 2.498 146 G HA2 -0.353 3.607 3.960 0.000 0.000 0.229 146 G HA3 -0.353 3.607 3.960 0.000 0.000 0.229 146 G C 0.349 175.194 174.900 -0.091 0.000 1.156 146 G CA 0.176 45.179 45.100 -0.161 0.000 0.680 146 G HN 0.931 nan 8.290 nan 0.000 0.512 147 R N 0.437 120.915 120.500 -0.036 0.000 2.574 147 R HA 0.666 5.006 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 0.601 56.704 56.100 0.006 0.000 1.187 147 R CB 0.345 30.641 30.300 -0.007 0.000 1.179 147 R HN 0.500 nan 8.270 nan 0.000 0.600 148 T N -3.825 110.739 114.554 0.018 0.000 2.975 148 T HA 0.166 4.516 4.350 0.000 0.000 0.261 148 T C 0.021 174.682 174.700 -0.066 0.000 0.984 148 T CA -0.192 61.908 62.100 0.000 0.000 0.911 148 T CB 0.395 69.250 68.868 -0.022 0.000 1.127 148 T HN 0.576 nan 8.240 nan 0.000 0.514 149 T N 1.118 115.621 114.554 -0.085 0.000 2.886 149 T HA 0.750 5.100 4.350 0.000 0.000 0.292 149 T C -0.140 174.541 174.700 -0.032 0.000 1.012 149 T CA -0.334 61.706 62.100 -0.100 0.000 0.982 149 T CB 1.833 70.580 68.868 -0.203 0.000 1.018 149 T HN 0.657 nan 8.240 nan 0.000 0.451 150 G N 1.197 109.991 108.800 -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 44.335 45.100 -0.001 0.000 0.843 150 G HN 0.865 nan 8.290 nan 0.000 0.527 151 I N 0.434 120.994 120.570 -0.017 0.000 2.466 151 I HA 0.654 4.824 4.170 0.000 0.000 0.289 151 I C -0.831 175.278 176.117 -0.013 0.000 1.026 151 I CA -1.063 60.219 61.300 -0.031 0.000 1.078 151 I CB 1.790 39.754 38.000 -0.061 0.000 1.249 151 I HN 0.343 nan 8.210 nan 0.000 0.429 152 V N 7.880 127.786 119.914 -0.013 0.000 2.407 152 V HA 0.272 4.392 4.120 0.000 0.000 0.278 152 V C -0.113 175.988 176.094 0.011 0.000 1.037 152 V CA -0.582 61.718 62.300 0.001 0.000 0.900 152 V CB 1.492 33.313 31.823 -0.003 0.000 0.983 152 V HN 0.570 nan 8.190 nan 0.000 0.459 153 L N 4.911 126.148 121.223 0.023 0.000 2.255 153 L HA 0.585 4.925 4.340 0.000 0.000 0.289 153 L C -0.508 176.382 176.870 0.033 0.000 1.046 153 L CA 0.266 55.126 54.840 0.032 0.000 0.816 153 L CB 0.913 42.995 42.059 0.039 0.000 1.197 153 L HN 0.628 nan 8.230 nan 0.000 0.427 154 D N 2.894 123.325 120.400 0.050 0.000 2.308 154 D HA 0.504 5.144 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 0.020 54.052 54.000 0.053 0.000 0.830 154 D CB 1.864 42.701 40.800 0.062 0.000 1.161 154 D HN 0.423 nan 8.370 nan 0.000 0.494 155 S N 1.942 117.659 115.700 0.029 0.000 2.750 155 S HA 0.682 5.152 4.470 0.000 0.000 0.276 155 S C 0.002 174.602 174.600 -0.001 0.000 1.165 155 S CA -0.384 57.823 58.200 0.010 0.000 1.047 155 S CB 0.737 63.933 63.200 -0.006 0.000 1.056 155 S HN 0.550 nan 8.310 nan 0.000 0.481 156 G N 2.687 111.494 108.800 0.011 0.000 3.387 156 G HA2 0.264 4.224 3.960 0.000 0.000 0.194 156 G HA3 0.264 4.224 3.960 0.000 0.000 0.194 156 G C 0.248 175.148 174.900 0.001 0.000 1.417 156 G CA 0.121 45.222 45.100 0.002 0.000 0.777 156 G HN 0.587 nan 8.290 nan 0.000 0.721 157 D N -1.400 119.003 120.400 0.006 0.000 2.338 157 D HA 0.161 4.801 4.640 0.000 0.000 0.224 157 D C 2.202 178.497 176.300 -0.008 0.000 0.967 157 D CA 1.335 55.334 54.000 -0.002 0.000 0.896 157 D CB 0.164 40.964 40.800 0.001 0.000 1.028 157 D HN 0.363 nan 8.370 nan 0.000 0.493 158 G N -0.503 108.300 108.800 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 0.386 45.509 45.100 0.038 0.000 0.782 158 G HN 0.211 nan 8.290 nan 0.000 0.524 159 V N -1.441 118.536 119.914 0.105 0.000 2.914 159 V HA 0.788 4.908 4.120 0.000 0.000 0.314 159 V C -0.599 175.465 176.094 -0.051 0.000 1.084 159 V CA -0.818 61.480 62.300 -0.003 0.000 0.963 159 V CB 1.467 33.261 31.823 -0.048 0.000 1.025 159 V HN -0.076 nan 8.190 nan 0.000 0.432 160 T N 1.500 115.955 114.554 -0.165 0.000 2.885 160 T HA 0.756 5.106 4.350 0.000 0.000 0.285 160 T C -1.038 173.516 174.700 -0.243 0.000 1.019 160 T CA -0.242 61.783 62.100 -0.125 0.000 1.010 160 T CB 1.183 69.987 68.868 -0.107 0.000 1.022 160 T HN 0.948 nan 8.240 nan 0.000 0.466 161 H N 0.667 119.716 119.070 -0.035 0.000 3.008 161 H HA 0.513 5.069 4.556 0.000 0.000 0.354 161 H C -0.984 174.321 175.328 -0.038 0.000 1.252 161 H CA -0.889 55.135 56.048 -0.039 0.000 1.117 161 H CB 1.496 31.238 29.762 -0.033 0.000 1.857 161 H HN 0.481 nan 8.280 nan 0.000 0.547 162 N N 0.591 119.363 118.700 0.121 0.000 2.448 162 N HA 0.444 5.184 4.740 0.000 0.000 0.279 162 N C -1.688 173.821 175.510 -0.001 0.000 1.025 162 N CA -0.501 52.570 53.050 0.034 0.000 0.898 162 N CB 2.344 40.832 38.487 0.001 0.000 1.303 162 N HN 0.124 nan 8.380 nan 0.000 0.495 163 V N 3.147 123.041 119.914 -0.033 0.000 2.357 163 V HA 0.459 4.579 4.120 0.000 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 1.467 33.222 31.823 -0.112 0.000 1.018 163 V HN 0.527 nan 8.190 nan 0.000 0.432 164 P HA 0.426 nan 4.420 nan 0.000 0.276 164 P C -0.662 176.587 177.300 -0.085 0.000 1.243 164 P CA 0.073 63.122 63.100 -0.086 0.000 0.768 164 P CB 0.681 32.319 31.700 -0.103 0.000 0.856 165 I N 3.895 124.443 120.570 -0.036 0.000 2.465 165 I HA 0.368 4.538 4.170 0.000 0.000 0.291 165 I C -0.811 175.343 176.117 0.063 0.000 1.014 165 I CA -0.870 60.418 61.300 -0.020 0.000 1.093 165 I CB 1.623 39.603 38.000 -0.034 0.000 1.267 165 I HN 0.294 nan 8.210 nan 0.000 0.431 166 Y N 5.553 125.862 120.300 0.015 0.000 2.326 166 Y HA 0.289 4.839 4.550 0.000 0.000 0.331 166 Y C 0.361 176.314 175.900 0.088 0.000 0.962 166 Y CA -0.600 57.535 58.100 0.058 0.000 1.167 166 Y CB 0.901 39.411 38.460 0.083 0.000 1.148 166 Y HN 0.604 nan 8.280 nan 0.000 0.463 167 E N 4.265 124.208 120.200 -0.429 0.000 2.450 167 E HA -0.286 4.064 4.350 0.000 0.000 0.244 167 E C 1.126 177.714 176.600 -0.021 0.000 1.226 167 E CA 1.577 57.844 56.400 -0.222 0.000 0.720 167 E CB -1.387 28.178 29.700 -0.225 0.000 1.254 167 E HN 1.230 nan 8.360 nan 0.000 0.399 168 G N -0.631 108.172 108.800 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 -0.124 174.833 174.900 0.095 0.000 0.996 168 G CA 0.097 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 2.776 123.092 120.300 0.026 0.000 2.425 169 Y HA 0.677 5.227 4.550 0.000 0.000 0.347 169 Y C 0.559 176.480 175.900 0.035 0.000 0.976 169 Y CA -0.735 57.386 58.100 0.035 0.000 1.190 169 Y CB 0.452 38.949 38.460 0.062 0.000 1.136 169 Y HN 0.680 nan 8.280 nan 0.000 0.517 170 A N 7.033 129.616 122.820 -0.396 0.000 2.511 170 A HA 0.283 4.603 4.320 0.000 0.000 0.242 170 A C -0.535 176.598 177.584 -0.751 0.000 1.069 170 A CA -0.349 51.437 52.037 -0.418 0.000 0.763 170 A CB -0.191 18.641 19.000 -0.279 0.000 1.001 170 A HN 0.906 nan 8.150 nan 0.000 0.498 171 L N 5.902 126.818 121.223 -0.513 0.000 2.328 171 L HA 0.221 4.561 4.340 0.000 0.000 0.280 171 L C -1.020 175.506 176.870 -0.575 0.000 1.111 171 L CA -1.541 52.974 54.840 -0.542 0.000 0.909 171 L CB 0.925 42.780 42.059 -0.340 0.000 1.277 171 L HN 0.656 nan 8.230 nan 0.000 0.433 172 P HA -0.279 nan 4.420 nan 0.000 0.219 172 P C 0.988 178.148 177.300 -0.233 0.000 1.158 172 P CA 1.806 64.774 63.100 -0.220 0.000 0.895 172 P CB -0.220 31.474 31.700 -0.010 0.000 0.792 173 H N -1.720 117.337 119.070 -0.022 0.000 2.553 173 H HA 0.465 5.021 4.556 0.000 0.000 0.269 173 H C 1.195 176.508 175.328 -0.024 0.000 1.011 173 H CA 0.827 56.867 56.048 -0.012 0.000 1.150 173 H CB -0.412 29.351 29.762 0.000 0.000 1.339 173 H HN 0.185 nan 8.280 nan 0.000 0.604 174 A N 0.977 123.547 122.820 -0.416 0.000 2.456 174 A HA 0.274 4.594 4.320 0.000 0.000 0.237 174 A C 0.869 178.368 177.584 -0.142 0.000 1.217 174 A CA -0.484 51.428 52.037 -0.208 0.000 0.962 174 A CB 0.297 19.156 19.000 -0.234 0.000 1.079 174 A HN 0.179 nan 8.150 nan 0.000 0.536 175 I N 2.339 122.820 120.570 -0.148 0.000 2.683 175 I HA 0.065 4.235 4.170 0.000 0.000 0.286 175 I C -0.094 176.016 176.117 -0.012 0.000 1.175 175 I CA 0.772 62.029 61.300 -0.072 0.000 1.429 175 I CB 0.555 38.511 38.000 -0.073 0.000 1.371 175 I HN 0.258 nan 8.210 nan 0.000 0.569 176 M N 7.009 126.624 119.600 0.024 0.000 2.464 176 M HA 0.474 4.954 4.480 0.000 0.000 0.308 176 M C -0.587 175.722 176.300 0.015 0.000 1.127 176 M CA -0.585 54.719 55.300 0.007 0.000 0.913 176 M CB 2.246 34.833 32.600 -0.023 0.000 1.689 176 M HN 0.536 nan 8.290 nan 0.000 0.445 177 R N 2.374 122.828 120.500 -0.076 0.000 2.534 177 R HA 0.730 5.070 4.340 0.000 0.000 0.301 177 R C -2.105 174.052 176.300 -0.239 0.000 0.961 177 R CA -0.689 55.242 56.100 -0.282 0.000 0.871 177 R CB 1.669 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 4.252 125.310 121.223 -0.276 0.000 2.372 178 L HA 0.386 4.726 4.340 0.000 0.000 0.273 178 L C -1.195 175.529 176.870 -0.243 0.000 0.989 178 L CA -0.316 54.399 54.840 -0.208 0.000 0.841 178 L CB 1.745 43.710 42.059 -0.156 0.000 1.225 178 L HN 0.639 nan 8.230 nan 0.000 0.414 179 D N 5.847 126.082 120.400 -0.275 0.000 2.767 179 D HA 0.293 4.933 4.640 0.000 0.000 0.231 179 D C -0.688 175.509 176.300 -0.171 0.000 1.105 179 D CA 0.483 54.279 54.000 -0.340 0.000 1.024 179 D CB -0.401 40.059 40.800 -0.567 0.000 1.123 179 D HN 0.380 nan 8.370 nan 0.000 0.470 180 L N -1.678 119.475 121.223 -0.117 0.000 2.528 180 L HA 0.865 5.205 4.340 0.000 0.000 0.267 180 L C -0.943 175.893 176.870 -0.056 0.000 0.961 180 L CA -0.952 53.844 54.840 -0.073 0.000 0.866 180 L CB 1.570 43.571 42.059 -0.098 0.000 1.248 180 L HN -0.058 nan 8.230 nan 0.000 0.404 181 A N 2.571 125.380 122.820 -0.018 0.000 3.005 181 A HA 0.829 5.149 4.320 0.000 0.000 0.282 181 A C 0.978 178.577 177.584 0.024 0.000 1.218 181 A CA -0.127 51.909 52.037 -0.002 0.000 0.703 181 A CB 0.037 19.041 19.000 0.006 0.000 1.387 181 A HN 1.095 nan 8.150 nan 0.000 0.592 182 G N -0.513 108.307 108.800 0.034 0.000 2.462 182 G HA2 -0.174 3.786 3.960 0.000 0.000 0.220 182 G HA3 -0.174 3.786 3.960 0.000 0.000 0.220 182 G C 1.438 176.361 174.900 0.039 0.000 1.121 182 G CA 1.365 46.499 45.100 0.057 0.000 0.758 182 G HN 0.713 nan 8.290 nan 0.000 0.559 183 R N 0.418 120.922 120.500 0.007 0.000 2.062 183 R HA -0.062 4.278 4.340 0.000 0.000 0.231 183 R C 2.200 178.498 176.300 -0.004 0.000 1.136 183 R CA 1.839 57.928 56.100 -0.018 0.000 0.948 183 R CB -0.336 29.923 30.300 -0.067 0.000 0.845 183 R HN 0.285 nan 8.270 nan 0.000 0.430 184 D N 0.447 120.849 120.400 0.003 0.000 2.123 184 D HA -0.187 4.453 4.640 0.000 0.000 0.196 184 D C 1.734 178.065 176.300 0.052 0.000 0.992 184 D CA 1.072 55.081 54.000 0.016 0.000 0.833 184 D CB -0.091 40.708 40.800 -0.001 0.000 0.954 184 D HN 0.128 nan 8.370 nan 0.000 0.455 185 L N 0.320 121.579 121.223 0.060 0.000 2.201 185 L HA -0.085 4.255 4.340 0.000 0.000 0.212 185 L C 2.266 179.204 176.870 0.113 0.000 1.105 185 L CA 1.539 56.443 54.840 0.106 0.000 0.775 185 L CB -0.769 41.364 42.059 0.124 0.000 0.913 185 L HN 0.053 nan 8.230 nan 0.000 0.440 186 T N -1.408 113.183 114.554 0.062 0.000 2.942 186 T HA -0.098 4.252 4.350 0.000 0.000 0.265 186 T C 1.293 175.985 174.700 -0.014 0.000 1.062 186 T CA 1.185 63.290 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 -0.027 120.385 120.400 0.020 0.000 2.277 187 D HA 0.020 4.660 4.640 0.000 0.000 0.208 187 D C 1.437 177.767 176.300 0.049 0.000 0.962 187 D CA 0.427 54.435 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 1.003 121.287 120.300 -0.028 0.000 2.286 188 Y HA -0.033 4.517 4.550 0.000 0.000 0.293 188 Y C 1.911 177.793 175.900 -0.029 0.000 1.124 188 Y CA 0.663 58.754 58.100 -0.015 0.000 1.178 188 Y CB -0.324 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 0.258 121.391 121.223 -0.150 0.000 2.042 189 L HA -0.185 4.155 4.340 0.000 0.000 0.210 189 L C 2.324 179.036 176.870 -0.263 0.000 1.076 189 L CA 2.231 56.921 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 0.397 nan 8.230 nan 0.000 0.432 190 M N 0.327 119.794 119.600 -0.221 0.000 2.151 190 M HA -0.300 4.180 4.480 0.000 0.000 0.256 190 M C 2.203 178.445 176.300 -0.096 0.000 1.072 190 M CA 2.778 57.946 55.300 -0.220 0.000 1.090 190 M CB -0.495 32.016 32.600 -0.149 0.000 1.294 190 M HN 0.501 nan 8.290 nan 0.000 0.415 191 K N 0.539 120.873 120.400 -0.110 0.000 2.001 191 K HA -0.094 4.226 4.320 0.000 0.000 0.208 191 K C 1.672 178.187 176.600 -0.141 0.000 1.048 191 K CA 2.280 58.518 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 1.657 177.713 176.117 -0.102 0.000 1.257 192 I CA 0.821 61.959 61.300 -0.269 0.000 1.465 192 I CB -0.227 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 1.454 122.672 121.223 -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 2.027 56.999 54.840 0.221 0.000 0.830 193 L CB -0.518 41.626 42.059 0.140 0.000 0.996 193 L HN 0.454 nan 8.230 nan 0.000 0.467 194 T N -3.656 111.095 114.554 0.330 0.000 2.904 194 T HA -0.185 4.165 4.350 0.000 0.000 0.267 194 T C 1.705 176.438 174.700 0.054 0.000 1.059 194 T CA 1.268 63.508 62.100 0.233 0.000 1.137 194 T CB -0.378 68.596 68.868 0.177 0.000 0.879 194 T HN 0.418 nan 8.240 nan 0.000 0.467 195 E N 0.628 120.838 120.200 0.015 0.000 2.204 195 E HA -0.106 4.244 4.350 0.000 0.000 0.194 195 E C 2.315 178.865 176.600 -0.083 0.000 0.989 195 E CA 0.250 56.621 56.400 -0.047 0.000 0.824 195 E CB -0.047 29.614 29.700 -0.066 0.000 0.756 195 E HN 0.207 nan 8.360 nan 0.000 0.477 196 R N 0.230 120.685 120.500 -0.076 0.000 2.339 196 R HA -0.041 4.299 4.340 0.000 0.000 0.199 196 R C 0.214 176.282 176.300 -0.387 0.000 1.018 196 R CA 0.959 56.961 56.100 -0.164 0.000 1.036 196 R CB -0.244 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 0.439 109.035 108.800 -0.340 0.000 2.683 197 G HA2 -0.228 3.732 3.960 0.000 0.000 0.234 197 G HA3 -0.228 3.732 3.960 0.000 0.000 0.234 197 G C -0.961 173.614 174.900 -0.542 0.000 1.135 197 G CA -0.352 44.521 45.100 -0.378 0.000 0.975 197 G HN 0.231 nan 8.290 nan 0.000 0.511 198 Y N -0.810 119.422 120.300 -0.113 0.000 2.715 198 Y HA 0.837 5.387 4.550 0.000 0.000 0.331 198 Y C 0.303 175.996 175.900 -0.346 0.000 1.197 198 Y CA -1.305 56.641 58.100 -0.257 0.000 1.079 198 Y CB 1.958 40.207 38.460 -0.352 0.000 1.298 198 Y HN 0.337 nan 8.280 nan 0.000 0.477 199 S N 0.785 116.245 115.700 -0.399 0.000 2.720 199 S HA 0.588 5.058 4.470 0.000 0.000 0.278 199 S C -1.996 172.207 174.600 -0.662 0.000 1.172 199 S CA -0.513 57.447 58.200 -0.401 0.000 1.019 199 S CB -0.034 63.061 63.200 -0.174 0.000 1.049 199 S HN 0.387 nan 8.310 nan 0.000 0.483 200 F N 4.419 124.380 119.950 0.019 0.000 2.307 200 F HA 0.303 4.830 4.527 0.000 0.000 0.369 200 F C 1.168 176.968 175.800 0.000 0.000 1.076 200 F CA -0.660 57.337 58.000 -0.005 0.000 1.149 200 F CB 0.652 39.639 39.000 -0.020 0.000 1.410 200 F HN 0.415 nan 8.300 nan 0.000 0.481 201 V N -1.526 118.426 119.914 0.063 0.000 2.484 201 V HA 0.090 4.210 4.120 0.000 0.000 0.236 201 V C 1.144 177.267 176.094 0.047 0.000 1.062 201 V CA 0.687 63.010 62.300 0.037 0.000 1.081 201 V CB -0.911 30.908 31.823 -0.007 0.000 0.751 201 V HN 0.536 nan 8.190 nan 0.000 0.484 202 T N -2.262 112.317 114.554 0.041 0.000 2.788 202 T HA 0.158 4.508 4.350 0.000 0.000 0.287 202 T C 1.111 175.841 174.700 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 69.903 68.868 0.026 0.000 1.012 202 T HN 0.298 nan 8.240 nan 0.000 0.530 203 T N -0.147 114.428 114.554 0.036 0.000 2.962 203 T HA 0.044 4.394 4.350 0.000 0.000 0.270 203 T C 1.940 176.662 174.700 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 0.458 123.303 122.820 0.040 0.000 2.206 204 A HA 0.089 4.409 4.320 0.000 0.000 0.211 204 A C 2.117 179.744 177.584 0.073 0.000 1.158 204 A CA 0.646 52.711 52.037 0.046 0.000 0.761 204 A CB -0.092 18.931 19.000 0.039 0.000 0.801 204 A HN 0.469 nan 8.150 nan 0.000 0.473 205 E N -0.139 120.121 120.200 0.099 0.000 2.110 205 E HA -0.053 4.297 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 2.217 122.780 120.500 0.106 0.000 2.115 206 R HA -0.231 4.109 4.340 0.000 0.000 0.239 206 R C 2.070 178.345 176.300 -0.042 0.000 1.133 206 R CA 2.433 58.546 56.100 0.023 0.000 0.935 206 R CB -0.648 29.671 30.300 0.032 0.000 0.853 206 R HN 0.202 nan 8.270 nan 0.000 0.433 207 E N -0.469 119.725 120.200 -0.011 0.000 2.085 207 E HA -0.177 4.173 4.350 0.000 0.000 0.194 207 E C 1.974 178.548 176.600 -0.043 0.000 0.994 207 E CA 1.564 57.954 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 0.564 nan 8.360 nan 0.000 0.453 208 I N 0.095 120.640 120.570 -0.041 0.000 3.001 208 I HA -0.133 4.037 4.170 0.000 0.000 0.268 208 I C 1.998 177.985 176.117 -0.216 0.000 1.267 208 I CA 0.190 61.448 61.300 -0.071 0.000 1.472 208 I CB 0.199 38.211 38.000 0.020 0.000 1.089 208 I HN 0.098 nan 8.210 nan 0.000 0.468 209 V N 1.071 120.814 119.914 -0.285 0.000 2.490 209 V HA -0.268 3.852 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 64.073 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 -0.362 120.040 120.500 -0.164 0.000 2.092 210 R HA -0.169 4.171 4.340 0.000 0.000 0.231 210 R C 2.146 178.402 176.300 -0.073 0.000 1.119 210 R CA 1.839 57.886 56.100 -0.087 0.000 0.970 210 R CB -0.465 29.805 30.300 -0.050 0.000 0.864 210 R HN 0.650 nan 8.270 nan 0.000 0.440 211 D N 0.142 120.486 120.400 -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 0.523 54.491 54.000 -0.053 0.000 0.865 211 D CB 0.181 40.989 40.800 0.013 0.000 0.939 211 D HN 0.310 nan 8.370 nan 0.000 0.510 212 I N 0.740 121.123 120.570 -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 0.744 61.822 61.300 -0.370 0.000 1.353 212 I CB -0.238 37.471 38.000 -0.486 0.000 1.063 212 I HN -0.071 nan 8.210 nan 0.000 0.408 213 K N 1.198 121.555 120.400 -0.072 0.000 2.034 213 K HA -0.286 4.034 4.320 0.000 0.000 0.214 213 K C 1.940 178.629 176.600 0.149 0.000 1.051 213 K CA 2.184 58.507 56.287 0.059 0.000 0.931 213 K CB -0.122 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 0.085 0.000 2.031 214 E HA -0.183 4.167 4.350 0.000 0.000 0.193 214 E C 2.203 178.872 176.600 0.115 0.000 0.994 214 E CA 1.519 57.967 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 0.356 120.823 120.400 0.112 0.000 2.025 215 K HA -0.048 4.272 4.320 0.000 0.000 0.207 215 K C 2.142 178.859 176.600 0.194 0.000 1.049 215 K CA 0.969 57.346 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 0.251 121.573 121.223 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 -0.423 54.501 54.840 0.139 0.000 0.857 216 L CB 0.272 42.365 42.059 0.057 0.000 1.026 216 L HN 0.103 nan 8.230 nan 0.000 0.469 217 C N 0.614 120.081 119.300 0.279 0.000 2.644 217 C HA 0.268 4.728 4.460 0.000 0.000 0.417 217 C C -0.007 175.384 174.990 0.669 0.000 1.304 217 C CA -0.133 59.108 59.018 0.371 0.000 2.035 217 C CB -0.398 27.503 27.740 0.268 0.000 2.673 217 C HN 0.139 nan 8.230 nan 0.000 0.602 218 Y N 0.626 121.055 120.300 0.214 0.000 2.536 218 Y HA 0.585 5.135 4.550 0.000 0.000 0.347 218 Y C -0.063 175.989 175.900 0.254 0.000 1.000 218 Y CA -1.125 57.113 58.100 0.229 0.000 1.051 218 Y CB 1.483 40.078 38.460 0.224 0.000 1.259 218 Y HN 0.313 nan 8.280 nan 0.000 0.468 219 V N 2.716 122.766 119.914 0.226 0.000 2.349 219 V HA 0.669 4.789 4.120 0.000 0.000 0.284 219 V C -0.089 175.828 176.094 -0.294 0.000 1.014 219 V CA -1.061 61.325 62.300 0.143 0.000 0.826 219 V CB 0.866 32.814 31.823 0.208 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 -0.809 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 -1.170 0.000 1.109 220 A CA -0.426 51.073 52.037 -0.895 0.000 0.800 220 A CB 0.444 18.956 19.000 -0.814 0.000 1.045 220 A HN 0.977 nan 8.150 nan 0.000 0.489 221 L N -0.095 120.764 121.223 -0.608 0.000 2.292 221 L HA 0.648 4.988 4.340 0.000 0.000 0.284 221 L C -0.028 176.622 176.870 -0.367 0.000 1.065 221 L CA -0.578 53.991 54.840 -0.451 0.000 0.806 221 L CB 0.597 42.486 42.059 -0.283 0.000 1.175 221 L HN 0.725 nan 8.230 nan 0.000 0.431 222 D N 1.785 122.010 120.400 -0.292 0.000 3.133 222 D HA -0.258 4.382 4.640 0.000 0.000 0.239 222 D C 0.140 176.351 176.300 -0.148 0.000 1.136 222 D CA 0.558 54.456 54.000 -0.170 0.000 0.898 222 D CB -0.644 40.077 40.800 -0.132 0.000 0.959 222 D HN 0.604 nan 8.370 nan 0.000 0.415 223 F N 0.698 120.544 119.950 -0.174 0.000 2.502 223 F HA 0.033 4.560 4.527 0.000 0.000 0.298 223 F C 2.244 178.001 175.800 -0.073 0.000 1.111 223 F CA 1.365 59.260 58.000 -0.175 0.000 1.445 223 F CB -0.081 38.884 39.000 -0.058 0.000 1.081 223 F HN 0.504 nan 8.300 nan 0.000 0.558 224 E N 0.367 120.638 120.200 0.117 0.000 2.001 224 E HA -0.205 4.145 4.350 0.000 0.000 0.195 224 E C 0.817 177.452 176.600 0.057 0.000 1.002 224 E CA 1.255 57.704 56.400 0.082 0.000 0.819 224 E CB -0.286 29.436 29.700 0.038 0.000 0.769 224 E HN 0.194 nan 8.360 nan 0.000 0.454 225 N N 0.817 119.523 118.700 0.011 0.000 2.597 225 N HA -0.011 4.729 4.740 0.000 0.000 0.269 225 N C 0.078 175.573 175.510 -0.025 0.000 1.204 225 N CA 0.178 53.229 53.050 0.002 0.000 0.947 225 N CB 0.910 39.390 38.487 -0.012 0.000 1.258 225 N HN 0.244 nan 8.380 nan 0.000 0.508 226 E N -0.134 120.046 120.200 -0.032 0.000 2.414 226 E HA 0.209 4.559 4.350 0.000 0.000 0.208 226 E C 1.687 178.367 176.600 0.133 0.000 0.820 226 E CA 0.284 56.607 56.400 -0.129 0.000 1.143 226 E CB 0.255 29.647 29.700 -0.513 0.000 1.150 226 E HN 0.026 nan 8.360 nan 0.000 0.540 227 M N 0.514 120.268 119.600 0.256 0.000 2.099 227 M HA 0.053 4.533 4.480 0.000 0.000 0.262 227 M C 2.251 178.660 176.300 0.181 0.000 1.067 227 M CA 1.673 57.175 55.300 0.335 0.000 1.124 227 M CB -1.249 31.508 32.600 0.261 0.000 1.353 227 M HN 0.234 nan 8.290 nan 0.000 0.410 228 A N 0.485 123.374 122.820 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 2.627 54.708 52.037 0.072 0.000 0.633 228 A CB -1.328 17.701 19.000 0.047 0.000 0.819 228 A HN 0.574 nan 8.150 nan 0.000 0.448 229 T N 0.417 115.015 114.554 0.073 0.000 2.746 229 T HA -0.028 4.322 4.350 0.000 0.000 0.267 229 T C 2.153 176.911 174.700 0.096 0.000 1.039 229 T CA 1.592 63.734 62.100 0.069 0.000 1.142 229 T CB -0.605 68.296 68.868 0.055 0.000 0.866 229 T HN 0.648 nan 8.240 nan 0.000 0.444 230 A N 1.803 124.714 122.820 0.151 0.000 1.917 230 A HA 0.070 4.390 4.320 0.000 0.000 0.219 230 A C 2.713 180.348 177.584 0.084 0.000 1.182 230 A CA 2.013 54.140 52.037 0.149 0.000 0.633 230 A CB -1.247 17.869 19.000 0.194 0.000 0.819 230 A HN 0.564 nan 8.150 nan 0.000 0.448 231 A N -0.642 122.222 122.820 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 1.975 54.039 52.037 0.046 0.000 0.620 231 A CB -0.904 18.121 19.000 0.043 0.000 0.822 231 A HN 0.474 nan 8.150 nan 0.000 0.443 232 S N -0.135 115.588 115.700 0.037 0.000 2.442 232 S HA -0.003 4.467 4.470 0.000 0.000 0.236 232 S C 0.729 175.346 174.600 0.028 0.000 1.007 232 S CA 0.830 59.047 58.200 0.029 0.000 0.965 232 S CB -0.466 62.751 63.200 0.028 0.000 0.773 232 S HN 0.615 nan 8.310 nan 0.000 0.504 233 S N 1.933 117.655 115.700 0.037 0.000 3.310 233 S HA -0.120 4.350 4.470 0.000 0.000 0.431 233 S C 0.414 175.033 174.600 0.031 0.000 0.807 233 S CA 0.248 58.470 58.200 0.036 0.000 1.358 233 S CB -0.911 62.305 63.200 0.027 0.000 1.027 233 S HN 0.807 nan 8.310 nan 0.000 0.666 234 S N 1.689 117.413 115.700 0.039 0.000 2.671 234 S HA 0.644 5.114 4.470 0.000 0.000 0.272 234 S C 0.856 175.476 174.600 0.034 0.000 1.174 234 S CA -0.263 57.958 58.200 0.035 0.000 1.004 234 S CB 1.118 64.342 63.200 0.039 0.000 1.077 234 S HN 1.167 nan 8.310 nan 0.000 0.553 235 S N 0.491 116.209 115.700 0.030 0.000 3.456 235 S HA 0.187 4.657 4.470 0.000 0.000 0.229 235 S C 0.980 175.598 174.600 0.030 0.000 1.416 235 S CA -0.384 57.832 58.200 0.027 0.000 1.197 235 S CB -1.289 61.925 63.200 0.023 0.000 1.201 235 S HN 0.746 nan 8.310 nan 0.000 0.479 236 L N -2.116 119.131 121.223 0.040 0.000 2.354 236 L HA 0.392 4.732 4.340 0.000 0.000 0.212 236 L C 0.744 177.630 176.870 0.027 0.000 1.091 236 L CA -0.058 54.810 54.840 0.047 0.000 0.828 236 L CB -0.443 41.671 42.059 0.092 0.000 0.973 236 L HN 0.113 nan 8.230 nan 0.000 0.461 237 E N 2.250 122.466 120.200 0.027 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 0.650 57.061 56.400 0.018 0.000 0.957 237 E CB 0.634 30.349 29.700 0.026 0.000 0.952 237 E HN 0.078 nan 8.360 nan 0.000 0.448 238 K N 0.714 121.121 120.400 0.012 0.000 2.656 238 K HA 0.199 4.519 4.320 0.000 0.000 0.253 238 K C -1.318 175.312 176.600 0.051 0.000 1.002 238 K CA -0.152 56.146 56.287 0.019 0.000 0.880 238 K CB 1.600 34.094 32.500 -0.011 0.000 1.232 238 K HN 0.222 nan 8.250 nan 0.000 0.456 239 S N 2.983 118.718 115.700 0.058 0.000 2.475 239 S HA 0.364 4.834 4.470 0.000 0.000 0.281 239 S C -1.338 173.324 174.600 0.103 0.000 1.198 239 S CA -0.414 57.834 58.200 0.080 0.000 1.063 239 S CB 0.167 63.401 63.200 0.057 0.000 0.972 239 S HN 0.452 nan 8.310 nan 0.000 0.486 240 Y N 3.071 123.364 120.300 -0.012 0.000 2.360 240 Y HA 0.417 4.967 4.550 0.000 0.000 0.337 240 Y C -0.014 175.877 175.900 -0.016 0.000 1.039 240 Y CA -0.901 57.191 58.100 -0.012 0.000 1.109 240 Y CB 0.915 39.364 38.460 -0.018 0.000 1.201 240 Y HN 0.627 nan 8.280 nan 0.000 0.458 241 E N 5.570 125.598 120.200 -0.287 0.000 2.167 241 E HA 0.289 4.639 4.350 0.000 0.000 0.284 241 E C -0.932 175.577 176.600 -0.153 0.000 1.016 241 E CA -0.536 55.768 56.400 -0.159 0.000 0.817 241 E CB 0.719 30.324 29.700 -0.158 0.000 1.080 241 E HN 0.780 nan 8.360 nan 0.000 0.397 242 L N 5.987 127.249 121.223 0.064 0.000 2.416 242 L HA 0.102 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 -0.610 54.323 54.840 0.155 0.000 0.841 242 L CB -0.126 42.004 42.059 0.118 0.000 1.299 242 L HN 0.637 nan 8.230 nan 0.000 0.538 243 P HA -0.121 nan 4.420 nan 0.000 0.217 243 P C -0.538 176.773 177.300 0.018 0.000 1.148 243 P CA 1.266 64.394 63.100 0.046 0.000 0.828 243 P CB -0.135 31.595 31.700 0.050 0.000 0.783 244 D N -2.224 118.187 120.400 0.018 0.000 2.560 244 D HA 0.102 4.742 4.640 0.000 0.000 0.277 244 D C 1.641 177.940 176.300 -0.002 0.000 1.194 244 D CA -0.206 53.797 54.000 0.006 0.000 1.092 244 D CB -0.140 40.665 40.800 0.007 0.000 1.169 244 D HN -0.034 nan 8.370 nan 0.000 0.607 245 G N -0.883 107.914 108.800 -0.004 0.000 2.414 245 G HA2 -0.231 3.729 3.960 0.000 0.000 0.215 245 G HA3 -0.231 3.729 3.960 0.000 0.000 0.215 245 G C 1.038 175.937 174.900 -0.001 0.000 1.188 245 G CA 0.191 45.287 45.100 -0.007 0.000 0.783 245 G HN 0.501 nan 8.290 nan 0.000 0.537 246 Q N 1.297 121.100 119.800 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 0.227 56.035 55.803 0.008 0.000 1.177 246 Q CB -1.060 27.679 28.738 0.002 0.000 1.314 246 Q HN 0.419 nan 8.270 nan 0.000 0.348 247 V N 1.301 121.226 119.914 0.018 0.000 2.409 247 V HA 0.187 4.307 4.120 0.000 0.000 0.270 247 V C 0.617 176.733 176.094 0.036 0.000 1.019 247 V CA -0.293 62.023 62.300 0.027 0.000 1.066 247 V CB 0.095 31.930 31.823 0.021 0.000 1.021 247 V HN 0.419 nan 8.190 nan 0.000 0.476 248 I N 4.660 125.241 120.570 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 0.037 0.000 0.995 248 I CA 0.289 61.544 61.300 -0.075 0.000 1.306 248 I CB 1.797 39.641 38.000 -0.261 0.000 1.407 248 I HN 0.835 nan 8.210 nan 0.000 0.501 249 T N 7.161 121.796 114.554 0.135 0.000 2.823 249 T HA 0.664 5.014 4.350 0.000 0.000 0.279 249 T C -0.794 174.001 174.700 0.160 0.000 0.998 249 T CA -0.419 61.764 62.100 0.137 0.000 0.994 249 T CB 0.550 69.495 68.868 0.129 0.000 0.960 249 T HN 0.330 nan 8.240 nan 0.000 0.448 250 I N 4.319 124.939 120.570 0.083 0.000 2.497 250 I HA 0.434 4.604 4.170 0.000 0.000 0.284 250 I C 0.842 176.965 176.117 0.010 0.000 1.060 250 I CA -0.274 61.053 61.300 0.046 0.000 1.071 250 I CB 1.861 39.863 38.000 0.004 0.000 1.216 250 I HN 0.822 nan 8.210 nan 0.000 0.442 251 G N 3.905 112.703 108.800 -0.003 0.000 2.724 251 G HA2 -0.020 3.940 3.960 0.000 0.000 0.217 251 G HA3 -0.020 3.940 3.960 0.000 0.000 0.217 251 G C 0.906 175.775 174.900 -0.052 0.000 1.251 251 G CA 0.349 45.442 45.100 -0.011 0.000 0.867 251 G HN 0.551 nan 8.290 nan 0.000 0.590 252 N N 1.317 119.950 118.700 -0.112 0.000 2.176 252 N HA -0.020 4.720 4.740 0.000 0.000 0.187 252 N C 1.961 177.107 175.510 -0.606 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 2.205 122.182 120.200 -0.371 0.000 2.253 253 E HA -0.336 4.014 4.350 0.000 0.000 0.202 253 E C 1.622 178.081 176.600 -0.234 0.000 1.014 253 E CA 1.028 57.245 56.400 -0.304 0.000 0.823 253 E CB -0.586 29.005 29.700 -0.181 0.000 0.736 253 E HN 0.411 nan 8.360 nan 0.000 0.478 254 R N 0.655 121.039 120.500 -0.192 0.000 2.196 254 R HA -0.226 4.114 4.340 0.000 0.000 0.259 254 R C 2.126 178.482 176.300 0.094 0.000 1.154 254 R CA 2.536 58.601 56.100 -0.058 0.000 0.976 254 R CB -0.364 29.896 30.300 -0.066 0.000 0.888 254 R HN 0.468 nan 8.270 nan 0.000 0.453 255 F N -2.206 117.848 119.950 0.173 0.000 2.724 255 F HA 0.369 4.896 4.527 0.000 0.000 0.306 255 F C 1.477 177.369 175.800 0.152 0.000 1.100 255 F CA -0.580 57.613 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 0.042 120.499 120.500 -0.073 0.000 2.189 256 R HA -0.089 4.251 4.340 0.000 0.000 0.223 256 R C 2.166 178.649 176.300 0.305 0.000 1.092 256 R CA 1.212 57.375 56.100 0.106 0.000 0.989 256 R CB -1.072 29.210 30.300 -0.030 0.000 0.876 256 R HN 0.537 nan 8.270 nan 0.000 0.457 257 C N 1.428 120.841 119.300 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 0.491 59.642 59.018 0.223 0.000 1.706 257 C CB -0.829 26.958 27.740 0.078 0.000 2.078 257 C HN 0.213 nan 8.230 nan 0.000 0.480 258 P HA -0.054 nan 4.420 nan 0.000 0.225 258 P C 1.263 178.514 177.300 -0.082 0.000 1.156 258 P CA 1.145 64.093 63.100 -0.254 0.000 0.787 258 P CB -0.285 31.198 31.700 -0.360 0.000 0.802 259 E N -0.717 119.322 120.200 -0.269 0.000 2.331 259 E HA -0.143 4.207 4.350 0.000 0.000 0.199 259 E C 1.092 177.265 176.600 -0.712 0.000 1.008 259 E CA 1.118 57.134 56.400 -0.641 0.000 0.843 259 E CB -0.251 28.715 29.700 -1.222 0.000 0.761 259 E HN 0.207 nan 8.360 nan 0.000 0.507 260 T N 0.834 115.022 114.554 -0.610 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 -0.643 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 -0.420 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 55.824 54.840 -0.495 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 -1.055 118.842 119.950 -0.088 0.000 2.582 262 F HA 0.069 4.596 4.527 0.000 0.000 0.290 262 F C 0.834 176.602 175.800 -0.053 0.000 1.115 262 F CA -0.042 57.972 58.000 0.025 0.000 1.445 262 F CB 0.069 39.074 39.000 0.008 0.000 1.126 262 F HN -0.031 nan 8.300 nan 0.000 0.574 263 Q N 0.080 119.788 119.800 -0.154 0.000 2.454 263 Q HA 0.277 4.617 4.340 0.000 0.000 0.255 263 Q C -2.150 173.675 176.000 -0.292 0.000 1.034 263 Q CA -1.593 54.070 55.803 -0.232 0.000 0.736 263 Q CB 1.606 30.090 28.738 -0.424 0.000 1.210 263 Q HN -0.079 nan 8.270 nan 0.000 0.500 264 P HA -0.133 nan 4.420 nan 0.000 0.229 264 P C 0.759 178.023 177.300 -0.060 0.000 1.160 264 P CA 0.793 63.814 63.100 -0.131 0.000 0.777 264 P CB 0.416 32.057 31.700 -0.098 0.000 0.814 265 S N -1.529 114.175 115.700 0.006 0.000 2.440 265 S HA -0.165 4.305 4.470 0.000 0.000 0.238 265 S C 1.566 176.260 174.600 0.158 0.000 1.010 265 S CA 0.924 59.171 58.200 0.078 0.000 0.972 265 S CB -1.571 61.691 63.200 0.102 0.000 0.774 265 S HN -0.021 nan 8.310 nan 0.000 0.501 266 F N 2.353 122.219 119.950 -0.140 0.000 2.333 266 F HA 0.192 4.719 4.527 0.000 0.000 0.300 266 F C 1.639 177.297 175.800 -0.236 0.000 1.083 266 F CA -0.244 57.636 58.000 -0.201 0.000 1.395 266 F CB -0.488 38.271 39.000 -0.402 0.000 1.056 266 F HN 0.386 nan 8.300 nan 0.000 0.529 267 I N -4.206 116.346 120.570 -0.029 0.000 3.658 267 I HA 0.545 4.715 4.170 0.000 0.000 0.328 267 I C 1.160 177.270 176.117 -0.012 0.000 1.567 267 I CA 0.091 61.361 61.300 -0.050 0.000 1.078 267 I CB 0.222 38.141 38.000 -0.135 0.000 1.267 267 I HN 0.027 nan 8.210 nan 0.000 0.495 268 G N 1.829 110.632 108.800 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 45.510 45.100 0.004 0.000 0.749 268 G HN 0.499 nan 8.290 nan 0.000 0.512 269 M N -0.104 119.483 119.600 -0.022 0.000 2.209 269 M HA 0.302 4.782 4.480 0.000 0.000 0.355 269 M C 0.873 177.158 176.300 -0.025 0.000 1.171 269 M CA -0.509 54.771 55.300 -0.034 0.000 1.069 269 M CB 1.178 33.743 32.600 -0.058 0.000 1.622 269 M HN -0.032 nan 8.290 nan 0.000 0.459 270 E N 0.907 121.093 120.200 -0.023 0.000 2.474 270 E HA 0.034 4.384 4.350 0.000 0.000 0.194 270 E C 0.659 177.245 176.600 -0.024 0.000 1.041 270 E CA 0.119 56.509 56.400 -0.017 0.000 0.874 270 E CB 0.211 29.903 29.700 -0.012 0.000 0.914 270 E HN 0.745 nan 8.360 nan 0.000 0.498 271 S N 0.553 116.230 115.700 -0.038 0.000 2.580 271 S HA 0.366 4.836 4.470 0.000 0.000 0.266 271 S C 0.616 175.187 174.600 -0.047 0.000 1.354 271 S CA -0.290 57.881 58.200 -0.048 0.000 1.008 271 S CB 1.339 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 1.390 124.180 122.820 -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 -0.167 51.834 52.037 -0.060 0.000 0.804 272 A CB -0.583 18.380 19.000 -0.062 0.000 1.081 272 A HN 1.344 nan 8.150 nan 0.000 0.499 273 G N -1.358 107.375 108.800 -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 0.660 175.467 174.900 -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 0.746 121.261 120.570 -0.091 0.000 2.242 274 I HA -0.385 3.785 4.170 0.000 0.000 0.242 274 I C 2.812 178.961 176.117 0.052 0.000 0.998 274 I CA 2.551 63.830 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 -0.562 118.629 119.070 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 29.149 29.762 0.248 0.000 1.401 275 H HN 0.509 nan 8.280 nan 0.000 0.524 276 E N 0.401 120.187 120.200 -0.689 0.000 2.107 276 E HA -0.072 4.278 4.350 0.000 0.000 0.191 276 E C 1.954 178.531 176.600 -0.038 0.000 0.982 276 E CA 1.299 57.527 56.400 -0.286 0.000 0.809 276 E CB 0.165 29.673 29.700 -0.320 0.000 0.756 276 E HN 0.447 nan 8.360 nan 0.000 0.459 277 T N 0.234 114.737 114.554 -0.085 0.000 2.857 277 T HA -0.095 4.255 4.350 0.000 0.000 0.266 277 T C 1.922 176.632 174.700 0.016 0.000 1.048 277 T CA 1.375 63.460 62.100 -0.025 0.000 1.139 277 T CB -0.231 68.602 68.868 -0.058 0.000 0.874 277 T HN 0.150 nan 8.240 nan 0.000 0.455 278 T N 0.964 115.545 114.554 0.044 0.000 2.665 278 T HA -0.164 4.186 4.350 0.000 0.000 0.268 278 T C 1.566 176.293 174.700 0.045 0.000 1.035 278 T CA 1.543 63.676 62.100 0.055 0.000 1.151 278 T CB -0.480 68.455 68.868 0.112 0.000 0.862 278 T HN 0.505 nan 8.240 nan 0.000 0.438 279 Y N 1.987 122.288 120.300 0.001 0.000 2.163 279 Y HA -0.108 4.442 4.550 0.000 0.000 0.288 279 Y C 2.143 178.037 175.900 -0.010 0.000 1.136 279 Y CA 1.524 59.638 58.100 0.022 0.000 1.147 279 Y CB -0.548 37.961 38.460 0.081 0.000 0.987 279 Y HN 0.262 nan 8.280 nan 0.000 0.509 280 N N -0.942 117.818 118.700 0.100 0.000 2.223 280 N HA -0.190 4.550 4.740 0.000 0.000 0.185 280 N C 1.999 177.452 175.510 -0.096 0.000 1.016 280 N CA 1.018 54.070 53.050 0.002 0.000 0.863 280 N CB -0.262 38.263 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 -0.043 4.427 4.470 0.000 0.000 0.224 281 S C 1.825 176.333 174.600 -0.154 0.000 1.035 281 S CA 0.897 59.036 58.200 -0.101 0.000 1.018 281 S CB -0.140 63.008 63.200 -0.087 0.000 0.876 281 S HN 0.224 nan 8.310 nan 0.000 0.448 282 I N 0.309 120.736 120.570 -0.239 0.000 2.202 282 I HA -0.123 4.047 4.170 0.000 0.000 0.242 282 I C 1.838 177.769 176.117 -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 0.178 119.549 119.600 -0.381 0.000 2.691 283 M HA -0.028 4.452 4.480 0.000 0.000 0.227 283 M C 1.491 177.722 176.300 -0.116 0.000 1.120 283 M CA 1.091 56.241 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 -1.666 118.677 120.400 -0.095 0.000 2.353 284 K HA 0.187 4.507 4.320 0.000 0.000 0.195 284 K C -0.081 176.530 176.600 0.019 0.000 1.031 284 K CA -0.024 56.249 56.287 -0.023 0.000 1.079 284 K CB 0.478 32.973 32.500 -0.009 0.000 0.857 284 K HN 0.285 nan 8.250 nan 0.000 0.535 285 C N 1.197 120.483 119.300 -0.023 0.000 2.325 285 C HA 0.190 4.650 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 -0.979 58.042 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 0.121 120.516 120.400 -0.008 0.000 2.423 286 D HA 0.063 4.703 4.640 0.000 0.000 0.238 286 D C 0.858 177.139 176.300 -0.031 0.000 1.142 286 D CA -0.053 53.927 54.000 -0.033 0.000 0.884 286 D CB 0.488 41.247 40.800 -0.068 0.000 1.199 286 D HN 0.317 nan 8.370 nan 0.000 0.438 287 I N 2.176 122.734 120.570 -0.020 0.000 2.208 287 I HA -0.208 3.962 4.170 0.000 0.000 0.245 287 I C 1.850 177.974 176.117 0.013 0.000 1.097 287 I CA 1.247 62.547 61.300 -0.000 0.000 1.363 287 I CB -0.542 37.460 38.000 0.003 0.000 1.051 287 I HN 0.426 nan 8.210 nan 0.000 0.413 288 D N 0.878 121.277 120.400 -0.003 0.000 2.224 288 D HA -0.053 4.587 4.640 0.000 0.000 0.205 288 D C 2.201 178.516 176.300 0.026 0.000 0.965 288 D CA 1.562 55.568 54.000 0.009 0.000 0.852 288 D CB -0.007 40.786 40.800 -0.011 0.000 0.947 288 D HN 0.579 nan 8.370 nan 0.000 0.494 289 I N -1.911 118.660 120.570 0.002 0.000 3.603 289 I HA 0.084 4.254 4.170 0.000 0.000 0.297 289 I C 1.865 178.022 176.117 0.065 0.000 1.269 289 I CA 0.030 61.363 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 2.533 123.058 120.500 0.041 0.000 2.152 290 R HA -0.096 4.244 4.340 0.000 0.000 0.232 290 R C 2.083 178.483 176.300 0.168 0.000 1.117 290 R CA 1.344 57.467 56.100 0.037 0.000 0.981 290 R CB -0.446 29.895 30.300 0.069 0.000 0.870 290 R HN 0.550 nan 8.270 nan 0.000 0.451 291 K N 0.840 121.345 120.400 0.175 0.000 2.211 291 K HA -0.122 4.198 4.320 0.000 0.000 0.203 291 K C 0.911 177.616 176.600 0.176 0.000 1.050 291 K CA 1.367 57.778 56.287 0.206 0.000 0.945 291 K CB -0.068 32.508 32.500 0.127 0.000 0.732 291 K HN 0.044 nan 8.250 nan 0.000 0.451 292 D N 1.370 121.848 120.400 0.130 0.000 2.084 292 D HA -0.073 4.567 4.640 0.000 0.000 0.196 292 D C 2.088 178.434 176.300 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 0.376 121.622 121.223 0.038 0.000 2.043 293 L HA -0.206 4.134 4.340 0.000 0.000 0.212 293 L C 2.324 179.174 176.870 -0.034 0.000 1.075 293 L CA 1.397 56.214 54.840 -0.038 0.000 0.752 293 L CB -1.218 40.762 42.059 -0.131 0.000 0.891 293 L HN 0.145 nan 8.230 nan 0.000 0.432 294 Y N -0.743 119.579 120.300 0.036 0.000 2.293 294 Y HA -0.078 4.472 4.550 -0.000 0.000 0.291 294 Y C 2.275 178.197 175.900 0.038 0.000 1.137 294 Y CA 0.958 59.083 58.100 0.041 0.000 1.202 294 Y CB -0.527 37.960 38.460 0.044 0.000 0.990 294 Y HN 0.148 nan 8.280 nan 0.000 0.537 295 A N -0.747 122.187 122.820 0.189 0.000 2.337 295 A HA 0.134 4.454 4.320 0.000 0.000 0.227 295 A C 0.391 178.021 177.584 0.077 0.000 1.259 295 A CA 0.136 52.243 52.037 0.117 0.000 0.870 295 A CB -0.378 18.675 19.000 0.089 0.000 0.927 295 A HN 0.357 nan 8.150 nan 0.000 0.497 296 N N 0.530 119.272 118.700 0.069 0.000 2.673 296 N HA 0.068 4.808 4.740 0.000 0.000 0.265 296 N C -1.473 174.055 175.510 0.031 0.000 1.709 296 N CA -0.149 52.925 53.050 0.040 0.000 0.792 296 N CB 0.390 38.892 38.487 0.025 0.000 1.286 296 N HN 0.305 nan 8.380 nan 0.000 0.506 297 N N 0.586 119.312 118.700 0.044 0.000 2.469 297 N HA 0.215 4.955 4.740 0.000 0.000 0.239 297 N C -0.744 174.786 175.510 0.034 0.000 1.053 297 N CA -0.121 52.954 53.050 0.040 0.000 0.937 297 N CB 0.946 39.474 38.487 0.068 0.000 1.163 297 N HN 0.005 nan 8.380 nan 0.000 0.509 298 V N 3.943 123.870 119.914 0.022 0.000 2.481 298 V HA 0.354 4.474 4.120 0.000 0.000 0.286 298 V C 0.181 176.287 176.094 0.019 0.000 1.042 298 V CA -0.487 61.823 62.300 0.017 0.000 0.928 298 V CB 1.417 33.246 31.823 0.010 0.000 0.986 298 V HN 0.647 nan 8.190 nan 0.000 0.462 299 M N 4.639 124.250 119.600 0.018 0.000 2.336 299 M HA 0.577 5.057 4.480 0.000 0.000 0.342 299 M C -0.200 176.103 176.300 0.005 0.000 1.128 299 M CA 0.287 55.597 55.300 0.017 0.000 1.016 299 M CB 1.837 34.450 32.600 0.021 0.000 1.665 299 M HN 0.840 nan 8.290 nan 0.000 0.445 300 S N 2.139 117.842 115.700 0.005 0.000 2.579 300 S HA 1.016 5.486 4.470 0.000 0.000 0.272 300 S C -0.520 174.074 174.600 -0.010 0.000 1.141 300 S CA -0.266 57.932 58.200 -0.003 0.000 0.843 300 S CB 1.877 65.085 63.200 0.013 0.000 1.122 300 S HN 1.409 nan 8.310 nan 0.000 0.468 301 G N -0.186 108.597 108.800 -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 -0.087 44.990 45.100 -0.038 0.000 0.796 301 G HN 1.665 nan 8.290 nan 0.000 0.654 302 G N -0.308 108.431 108.800 -0.102 0.000 2.469 302 G HA2 -0.062 3.898 3.960 0.000 0.000 0.219 302 G HA3 -0.062 3.898 3.960 0.000 0.000 0.219 302 G C 1.739 176.507 174.900 -0.221 0.000 1.150 302 G CA 2.358 47.366 45.100 -0.153 0.000 0.763 302 G HN 1.323 nan 8.290 nan 0.000 0.561 303 T N 0.536 114.984 114.554 -0.176 0.000 3.118 303 T HA -0.004 4.346 4.350 0.000 0.000 0.260 303 T C 2.377 176.923 174.700 -0.257 0.000 1.139 303 T CA 1.551 63.507 62.100 -0.241 0.000 1.085 303 T CB -0.220 68.624 68.868 -0.040 0.000 0.934 303 T HN 0.561 nan 8.240 nan 0.000 0.518 304 T N -0.816 113.641 114.554 -0.161 0.000 3.188 304 T HA 0.217 4.567 4.350 0.000 0.000 0.250 304 T C 1.615 176.247 174.700 -0.112 0.000 1.077 304 T CA -0.135 61.921 62.100 -0.073 0.000 0.967 304 T CB -0.247 68.606 68.868 -0.025 0.000 1.006 304 T HN 0.115 nan 8.240 nan 0.000 0.552 305 M N 0.264 119.707 119.600 -0.262 0.000 2.514 305 M HA 0.218 4.698 4.480 0.000 0.000 0.258 305 M C -0.327 175.871 176.300 -0.170 0.000 1.119 305 M CA 0.092 55.264 55.300 -0.215 0.000 1.111 305 M CB -0.718 31.737 32.600 -0.241 0.000 1.390 305 M HN 0.279 nan 8.290 nan 0.000 0.475 306 Y N 2.156 122.460 120.300 0.006 0.000 2.846 306 Y HA -0.007 4.543 4.550 0.000 0.000 0.352 306 Y C -1.786 174.088 175.900 -0.044 0.000 1.298 306 Y CA -1.708 56.406 58.100 0.022 0.000 1.634 306 Y CB -1.360 37.150 38.460 0.084 0.000 1.214 306 Y HN 0.106 nan 8.280 nan 0.000 0.529 307 P HA 0.009 nan 4.420 nan 0.000 0.264 307 P C 0.813 178.021 177.300 -0.153 0.000 1.179 307 P CA 1.590 64.585 63.100 -0.175 0.000 0.763 307 P CB 0.542 31.987 31.700 -0.425 0.000 0.806 308 G N 2.307 111.036 108.800 -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 0.714 175.591 174.900 -0.039 0.000 0.991 308 G CA 0.255 45.292 45.100 -0.105 0.000 0.689 308 G HN 0.585 nan 8.290 nan 0.000 0.522 309 I N -0.092 120.506 120.570 0.047 0.000 2.406 309 I HA 0.272 4.442 4.170 0.000 0.000 0.249 309 I C 2.711 178.903 176.117 0.125 0.000 1.122 309 I CA 2.049 63.443 61.300 0.157 0.000 1.431 309 I CB -0.108 38.006 38.000 0.190 0.000 1.087 309 I HN 0.307 nan 8.210 nan 0.000 0.424 310 A N 0.312 123.165 122.820 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 1.861 53.921 52.037 0.039 0.000 0.614 310 A CB -0.744 18.265 19.000 0.015 0.000 0.826 310 A HN 0.444 nan 8.150 nan 0.000 0.442 311 D N -0.526 119.854 120.400 -0.033 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 -0.327 40.417 40.800 -0.092 0.000 0.959 311 D HN 0.180 nan 8.370 nan 0.000 0.452 312 R N 0.217 120.631 120.500 -0.144 0.000 2.073 312 R HA -0.046 4.294 4.340 0.000 0.000 0.234 312 R C 2.149 178.335 176.300 -0.190 0.000 1.134 312 R CA 0.697 56.638 56.100 -0.266 0.000 0.952 312 R CB -0.424 29.637 30.300 -0.399 0.000 0.850 312 R HN 0.200 nan 8.270 nan 0.000 0.433 313 M N 0.606 120.199 119.600 -0.012 0.000 2.229 313 M HA -0.137 4.343 4.480 0.000 0.000 0.264 313 M C 2.063 178.396 176.300 0.054 0.000 1.063 313 M CA 1.281 56.634 55.300 0.088 0.000 1.114 313 M CB -0.681 32.026 32.600 0.178 0.000 1.387 313 M HN 0.094 nan 8.290 nan 0.000 0.420 314 Q N 0.380 120.190 119.800 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 57.208 55.803 0.012 0.000 0.843 314 Q CB -0.089 28.643 28.738 -0.010 0.000 0.904 314 Q HN 0.284 nan 8.270 nan 0.000 0.420 315 K N 0.432 120.799 120.400 -0.056 0.000 2.296 315 K HA -0.028 4.292 4.320 0.000 0.000 0.200 315 K C 1.805 178.351 176.600 -0.089 0.000 1.048 315 K CA 0.366 56.606 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 0.721 120.862 120.200 -0.100 0.000 2.072 316 E HA -0.094 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 0.967 57.302 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 -1.175 119.452 120.570 0.095 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 0.935 62.334 61.300 0.164 0.000 1.479 317 I CB -0.525 37.645 38.000 0.283 0.000 1.105 317 I HN -0.146 nan 8.210 nan 0.000 0.447 318 T N 0.931 115.503 114.554 0.030 0.000 2.684 318 T HA -0.112 4.238 4.350 0.000 0.000 0.267 318 T C 1.931 176.610 174.700 -0.034 0.000 1.036 318 T CA 1.379 63.468 62.100 -0.019 0.000 1.148 318 T CB -0.796 68.054 68.868 -0.030 0.000 0.863 318 T HN 0.464 nan 8.240 nan 0.000 0.436 319 A N 0.035 122.835 122.820 -0.035 0.000 2.255 319 A HA 0.480 4.800 4.320 0.000 0.000 0.206 319 A C 1.990 179.539 177.584 -0.060 0.000 1.193 319 A CA 0.312 52.320 52.037 -0.048 0.000 0.794 319 A CB -0.702 18.263 19.000 -0.057 0.000 0.794 319 A HN 0.581 nan 8.150 nan 0.000 0.481 320 L N -2.188 119.000 121.223 -0.059 0.000 2.803 320 L HA 0.349 4.689 4.340 0.000 0.000 0.246 320 L C 1.170 178.016 176.870 -0.040 0.000 1.100 320 L CA 0.223 54.966 54.840 -0.162 0.000 0.919 320 L CB 0.253 42.090 42.059 -0.370 0.000 1.285 320 L HN 0.350 nan 8.230 nan 0.000 0.522 321 A N 0.885 123.737 122.820 0.052 0.000 2.340 321 A HA 0.514 4.834 4.320 0.000 0.000 0.268 321 A C -2.324 175.225 177.584 -0.058 0.000 1.100 321 A CA -1.078 50.967 52.037 0.014 0.000 0.803 321 A CB -0.327 18.463 19.000 -0.350 0.000 1.043 321 A HN -0.029 nan 8.150 nan 0.000 0.488 322 P HA 0.118 nan 4.420 nan 0.000 0.263 322 P C 0.631 177.885 177.300 -0.076 0.000 1.195 322 P CA 0.171 63.250 63.100 -0.036 0.000 0.762 322 P CB 0.716 32.411 31.700 -0.007 0.000 0.799 323 S N 1.422 117.091 115.700 -0.051 0.000 2.462 323 S HA -0.146 4.324 4.470 0.000 0.000 0.243 323 S C 1.578 176.147 174.600 -0.051 0.000 1.003 323 S CA 1.770 59.938 58.200 -0.053 0.000 0.970 323 S CB -0.966 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 -0.989 113.539 114.554 -0.045 0.000 3.098 324 T HA 0.152 4.502 4.350 0.000 0.000 0.266 324 T C 0.412 175.084 174.700 -0.046 0.000 1.145 324 T CA 0.370 62.450 62.100 -0.033 0.000 1.092 324 T CB -0.259 68.599 68.868 -0.017 0.000 0.908 324 T HN 0.168 nan 8.240 nan 0.000 0.526 325 M N 1.631 121.176 119.600 -0.092 0.000 2.367 325 M HA 0.448 4.928 4.480 0.000 0.000 0.339 325 M C -0.341 175.899 176.300 -0.101 0.000 1.177 325 M CA -0.907 54.316 55.300 -0.128 0.000 1.068 325 M CB 1.587 33.995 32.600 -0.321 0.000 1.602 325 M HN -0.048 nan 8.290 nan 0.000 0.457 326 K N 3.178 123.548 120.400 -0.051 0.000 2.213 326 K HA 0.491 4.811 4.320 0.000 0.000 0.270 326 K C -1.456 175.153 176.600 0.015 0.000 1.002 326 K CA -0.560 55.719 56.287 -0.013 0.000 0.868 326 K CB 0.678 33.189 32.500 0.018 0.000 1.093 326 K HN 0.581 nan 8.250 nan 0.000 0.454 327 I N 3.748 124.325 120.570 0.013 0.000 2.488 327 I HA 0.338 4.508 4.170 0.000 0.000 0.299 327 I C -0.522 175.640 176.117 0.075 0.000 0.984 327 I CA -0.169 61.174 61.300 0.072 0.000 1.250 327 I CB 1.460 39.481 38.000 0.036 0.000 1.389 327 I HN 0.575 nan 8.210 nan 0.000 0.488 328 K N 6.410 126.869 120.400 0.097 0.000 2.635 328 K HA 0.392 4.712 4.320 0.000 0.000 0.266 328 K C -1.883 174.756 176.600 0.065 0.000 1.033 328 K CA -0.461 55.864 56.287 0.065 0.000 0.919 328 K CB 0.868 33.400 32.500 0.052 0.000 1.289 328 K HN 0.338 nan 8.250 nan 0.000 0.463 329 I N 6.056 126.659 120.570 0.054 0.000 2.282 329 I HA 0.249 4.419 4.170 0.000 0.000 0.290 329 I C -0.051 176.085 176.117 0.033 0.000 1.090 329 I CA -0.743 60.588 61.300 0.051 0.000 1.231 329 I CB -0.015 38.019 38.000 0.056 0.000 1.434 329 I HN 0.472 nan 8.210 nan 0.000 0.487 330 I N 5.285 125.871 120.570 0.028 0.000 2.371 330 I HA 0.443 4.613 4.170 0.000 0.000 0.290 330 I C 0.653 176.778 176.117 0.013 0.000 1.028 330 I CA 0.165 61.475 61.300 0.015 0.000 1.345 330 I CB 1.331 39.337 38.000 0.010 0.000 1.407 330 I HN 0.656 nan 8.210 nan 0.000 0.501 331 A N 7.735 130.558 122.820 0.006 0.000 2.702 331 A HA 0.747 5.067 4.320 0.000 0.000 0.305 331 A C -2.550 175.028 177.584 -0.011 0.000 1.213 331 A CA -1.222 50.815 52.037 -0.001 0.000 0.745 331 A CB -0.185 18.816 19.000 0.002 0.000 1.161 331 A HN 0.459 nan 8.150 nan 0.000 0.445 332 P HA 0.274 nan 4.420 nan 0.000 0.274 332 P C -1.734 175.550 177.300 -0.026 0.000 1.246 332 P CA -1.228 61.862 63.100 -0.016 0.000 0.795 332 P CB 0.838 32.531 31.700 -0.012 0.000 1.006 333 P HA -0.120 nan 4.420 nan 0.000 0.218 333 P C 0.407 177.678 177.300 -0.048 0.000 1.152 333 P CA 1.476 64.556 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 0.672 120.855 120.200 -0.028 0.000 2.494 334 E HA -0.075 4.275 4.350 0.000 0.000 0.193 334 E C 1.903 178.456 176.600 -0.079 0.000 1.074 334 E CA 0.070 56.450 56.400 -0.034 0.000 0.867 334 E CB -1.136 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 2.334 122.789 120.500 -0.075 0.000 2.204 335 R HA -0.296 4.044 4.340 0.000 0.000 0.253 335 R C 1.547 177.773 176.300 -0.123 0.000 1.172 335 R CA 1.906 57.963 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 -0.612 119.632 120.400 -0.260 0.000 2.360 336 K HA -0.125 4.195 4.320 0.000 0.000 0.201 336 K C 0.184 176.558 176.600 -0.377 0.000 1.046 336 K CA 1.177 57.247 56.287 -0.361 0.000 0.945 336 K CB -0.002 32.181 32.500 -0.527 0.000 0.750 336 K HN 0.321 nan 8.250 nan 0.000 0.464 337 Y N 0.778 121.097 120.300 0.032 0.000 2.696 337 Y HA 0.352 4.902 4.550 0.000 0.000 0.260 337 Y C 1.498 177.479 175.900 0.135 0.000 1.165 337 Y CA -1.361 56.793 58.100 0.091 0.000 1.189 337 Y CB 0.414 38.921 38.460 0.079 0.000 1.180 337 Y HN -0.005 nan 8.280 nan 0.000 0.538 338 S N 0.024 115.819 115.700 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 1.914 60.184 58.200 0.116 0.000 1.042 338 S CB -0.437 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 -0.039 119.954 119.914 0.133 0.000 2.250 339 V HA -0.259 3.861 4.120 0.000 0.000 0.250 339 V C 1.836 178.003 176.094 0.121 0.000 1.060 339 V CA 2.231 64.599 62.300 0.112 0.000 1.030 339 V CB -0.729 31.166 31.823 0.119 0.000 0.643 339 V HN 0.709 nan 8.190 nan 0.000 0.445 340 W N 0.078 121.417 121.300 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 1.545 58.912 57.345 0.037 0.000 1.285 340 W CB -0.124 29.352 29.460 0.026 0.000 1.133 340 W HN 0.177 nan 8.180 nan 0.000 0.521 341 I N 0.219 120.935 120.570 0.243 0.000 2.315 341 I HA -0.161 4.009 4.170 0.000 0.000 0.248 341 I C 2.616 178.701 176.117 -0.054 0.000 1.117 341 I CA 1.443 62.827 61.300 0.139 0.000 1.404 341 I CB -1.176 36.954 38.000 0.217 0.000 1.071 341 I HN 0.133 nan 8.210 nan 0.000 0.419 342 G N 0.465 109.251 108.800 -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 1.685 176.561 174.900 -0.041 0.000 1.135 342 G CA 0.842 45.950 45.100 0.014 0.000 0.767 342 G HN 0.502 nan 8.290 nan 0.000 0.550 343 G N 0.106 108.780 108.800 -0.211 0.000 2.408 343 G HA2 -0.102 3.858 3.960 0.000 0.000 0.215 343 G HA3 -0.102 3.858 3.960 0.000 0.000 0.215 343 G C 2.016 176.656 174.900 -0.434 0.000 1.156 343 G CA 1.323 46.218 45.100 -0.342 0.000 0.793 343 G HN 0.443 nan 8.290 nan 0.000 0.535 344 S N 0.050 115.418 115.700 -0.554 0.000 2.368 344 S HA -0.058 4.412 4.470 0.000 0.000 0.225 344 S C 2.366 176.836 174.600 -0.217 0.000 1.030 344 S CA 1.012 58.934 58.200 -0.465 0.000 0.999 344 S CB -0.246 62.652 63.200 -0.503 0.000 0.844 344 S HN 0.357 nan 8.310 nan 0.000 0.459 345 I N 0.823 121.301 120.570 -0.153 0.000 2.090 345 I HA -0.159 4.011 4.170 0.000 0.000 0.236 345 I C 2.320 178.401 176.117 -0.060 0.000 1.064 345 I CA 1.106 62.367 61.300 -0.065 0.000 1.324 345 I CB -0.398 37.564 38.000 -0.063 0.000 1.044 345 I HN 0.317 nan 8.210 nan 0.000 0.399 346 L N 1.108 122.291 121.223 -0.066 0.000 2.013 346 L HA -0.220 4.120 4.340 0.000 0.000 0.212 346 L C 2.380 178.873 176.870 -0.628 0.000 1.073 346 L CA 2.371 57.031 54.840 -0.299 0.000 0.753 346 L CB -0.696 41.083 42.059 -0.467 0.000 0.890 346 L HN 0.229 nan 8.230 nan 0.000 0.432 347 A N -1.470 120.977 122.820 -0.622 0.000 2.067 347 A HA -0.067 4.253 4.320 0.000 0.000 0.217 347 A C 2.323 179.869 177.584 -0.063 0.000 1.156 347 A CA 1.229 52.939 52.037 -0.545 0.000 0.683 347 A CB -0.752 18.092 19.000 -0.260 0.000 0.808 347 A HN 0.647 nan 8.150 nan 0.000 0.455 348 S N -0.825 114.842 115.700 -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 -0.300 57.928 58.200 0.046 0.000 0.919 348 S CB -0.366 62.851 63.200 0.029 0.000 0.778 348 S HN 0.279 nan 8.310 nan 0.000 0.523 349 L N 3.082 124.318 121.223 0.022 0.000 2.514 349 L HA 0.108 4.448 4.340 0.000 0.000 0.280 349 L C 1.344 178.275 176.870 0.103 0.000 1.223 349 L CA 0.453 55.325 54.840 0.053 0.000 0.864 349 L CB 0.347 42.428 42.059 0.037 0.000 1.118 349 L HN 0.354 nan 8.230 nan 0.000 0.494 350 S N 1.587 117.333 115.700 0.077 0.000 2.383 350 S HA -0.158 4.312 4.470 0.000 0.000 0.229 350 S C 1.421 176.062 174.600 0.069 0.000 1.030 350 S CA 1.883 60.125 58.200 0.070 0.000 1.002 350 S CB -0.277 62.952 63.200 0.048 0.000 0.829 350 S HN 0.873 nan 8.310 nan 0.000 0.467 351 T N -0.762 113.829 114.554 0.063 0.000 3.107 351 T HA 0.258 4.608 4.350 0.000 0.000 0.249 351 T C 1.063 175.772 174.700 0.015 0.000 1.096 351 T CA -0.141 61.980 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 1.818 121.688 119.950 -0.133 0.000 2.615 352 F HA 0.221 4.748 4.527 0.000 0.000 0.297 352 F C 2.404 178.041 175.800 -0.272 0.000 1.124 352 F CA 0.115 57.941 58.000 -0.291 0.000 1.451 352 F CB -0.117 38.645 39.000 -0.397 0.000 1.103 352 F HN 0.026 nan 8.300 nan 0.000 0.569 353 Q N 0.699 120.488 119.800 -0.019 0.000 2.112 353 Q HA -0.224 4.116 4.340 0.000 0.000 0.206 353 Q C 1.778 177.784 176.000 0.010 0.000 0.987 353 Q CA 1.879 57.778 55.803 0.160 0.000 0.858 353 Q CB -0.256 28.583 28.738 0.167 0.000 0.905 353 Q HN 0.541 nan 8.270 nan 0.000 0.420 354 Q N -0.986 118.747 119.800 -0.111 0.000 2.515 354 Q HA -0.069 4.271 4.340 0.000 0.000 0.212 354 Q C 1.076 176.942 176.000 -0.224 0.000 0.970 354 Q CA 0.598 56.332 55.803 -0.115 0.000 0.941 354 Q CB -0.176 28.513 28.738 -0.082 0.000 0.998 354 Q HN 0.355 nan 8.270 nan 0.000 0.518 355 M N -1.314 117.965 119.600 -0.535 0.000 2.382 355 M HA 0.197 4.677 4.480 0.000 0.000 0.247 355 M C -0.438 175.571 176.300 -0.485 0.000 1.104 355 M CA -0.165 54.794 55.300 -0.567 0.000 1.030 355 M CB 0.177 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 -0.485 0.000 2.443 356 W HA 0.013 4.673 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 56.708 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 4.678 125.523 120.570 0.459 0.000 2.436 357 I HA 0.009 4.179 4.170 0.000 0.000 0.289 357 I C 1.036 177.401 176.117 0.413 0.000 1.083 357 I CA -0.282 61.242 61.300 0.372 0.000 1.372 357 I CB -0.740 37.500 38.000 0.400 0.000 1.408 357 I HN 0.327 nan 8.210 nan 0.000 0.516 358 T N 3.245 117.919 114.554 0.200 0.000 2.918 358 T HA 0.310 4.660 4.350 0.000 0.000 0.283 358 T C 1.194 175.805 174.700 -0.148 0.000 1.001 358 T CA -0.832 61.327 62.100 0.099 0.000 1.041 358 T CB 1.361 70.255 68.868 0.043 0.000 1.028 358 T HN 0.521 nan 8.240 nan 0.000 0.511 359 K N 0.562 120.819 120.400 -0.239 0.000 2.228 359 K HA -0.210 4.110 4.320 0.000 0.000 0.205 359 K C 2.039 178.528 176.600 -0.186 0.000 1.045 359 K CA 1.291 57.353 56.287 -0.375 0.000 0.931 359 K CB -0.555 31.862 32.500 -0.137 0.000 0.727 359 K HN 0.572 nan 8.250 nan 0.000 0.458 360 Q N 1.156 120.895 119.800 -0.102 0.000 1.967 360 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 360 Q C 1.947 177.905 176.000 -0.070 0.000 0.985 360 Q CA 1.972 57.735 55.803 -0.067 0.000 0.839 360 Q CB -0.206 28.509 28.738 -0.038 0.000 0.906 360 Q HN 0.494 nan 8.270 nan 0.000 0.423 361 E N -0.371 119.801 120.200 -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 1.858 58.248 56.400 -0.017 0.000 0.812 361 E CB -0.436 29.285 29.700 0.035 0.000 0.743 361 E HN 0.378 nan 8.360 nan 0.000 0.453 362 Y N 1.677 121.823 120.300 -0.257 0.000 2.109 362 Y HA -0.208 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 1.859 59.793 58.100 -0.277 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 0.066 120.304 120.400 -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 1.686 55.520 54.000 -0.275 0.000 0.878 363 D CB -0.085 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 1.622 178.150 176.600 -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 0.559 123.303 122.820 -0.126 0.000 2.382 365 A HA 0.487 4.807 4.320 0.000 0.000 0.228 365 A C 0.951 178.484 177.584 -0.086 0.000 1.217 365 A CA 0.543 52.535 52.037 -0.076 0.000 0.923 365 A CB 0.296 19.288 19.000 -0.013 0.000 0.979 365 A HN 0.233 nan 8.150 nan 0.000 0.515 366 G N -0.360 108.309 108.800 -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 -1.606 173.332 174.900 0.063 0.000 1.412 366 G CA -0.268 44.698 45.100 -0.223 0.000 0.864 366 G HN 0.059 nan 8.290 nan 0.000 0.544 367 P HA -0.003 nan 4.420 nan 0.000 0.223 367 P C 2.013 179.470 177.300 0.261 0.000 1.144 367 P CA 1.573 64.923 63.100 0.416 0.000 0.783 367 P CB 0.048 31.930 31.700 0.304 0.000 0.771 368 S N -0.644 115.164 115.700 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 1.120 59.423 58.200 0.172 0.000 1.024 368 S CB -1.038 62.226 63.200 0.106 0.000 0.861 368 S HN 0.048 nan 8.310 nan 0.000 0.456 369 I N 0.940 121.604 120.570 0.156 0.000 2.113 369 I HA -0.156 4.014 4.170 0.000 0.000 0.242 369 I C 2.177 178.372 176.117 0.130 0.000 1.057 369 I CA 1.610 62.989 61.300 0.133 0.000 1.314 369 I CB -0.594 37.497 38.000 0.150 0.000 1.022 369 I HN 0.230 nan 8.210 nan 0.000 0.408 370 V N -0.492 119.528 119.914 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 1.651 64.027 62.300 0.126 0.000 1.109 370 V CB -0.885 31.038 31.823 0.166 0.000 0.724 370 V HN 0.724 nan 8.190 nan 0.000 0.471 371 H N 1.496 120.599 119.070 0.055 0.000 2.457 371 H HA -0.015 4.541 4.556 0.000 0.000 0.297 371 H C 1.398 176.738 175.328 0.020 0.000 1.092 371 H CA 1.545 57.614 56.048 0.035 0.000 1.309 371 H CB -0.165 29.627 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