REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1o1a_1_X DATA FIRST_RESID 1 DATA SEQUENCE DEDETTALVC DNGSGLVKAG FAGDDAPRAV FPSIVGRPRH QGVMVGMGQK DATA SEQUENCE DSYVGDEAQS KRGILTLKYP IEHGIITNWD DMEKIWHHTF YNELRVAPEE DATA SEQUENCE HPTLLTEAPL NPKANREKMT QIMFETFNVP AMYVAIQAVL SLYASGRTTG DATA SEQUENCE IVLDSGDGVT HNVPIYEGYA LPHAIMRLDL AGRDLTDYLM KILTERGYSF DATA SEQUENCE VTTAEREIVR DIKEKLCYVA LDFENEMATA ASSSSLEKSY ELPDGQVITI DATA SEQUENCE GNERFRCPET LFQPSFIGME SAGIHETTYN SIMKCDIDIR KDLYANNVMS DATA SEQUENCE GGTTMYPGIA DRMQKEITAL APSTMKIKII APPERKYSVW IGGSILASLS DATA SEQUENCE TFQQMWITKQ EYDEAGPSIV HR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.287 176.300 -0.021 0.000 2.045 1 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 1 D CB 0.000 40.793 40.800 -0.012 0.000 0.688 2 E N 1.387 121.566 120.200 -0.035 0.000 2.196 2 E HA -0.235 4.114 4.350 -0.001 0.000 0.222 2 E C 1.032 177.578 176.600 -0.089 0.000 1.072 2 E CA 2.708 59.071 56.400 -0.063 0.000 0.902 2 E CB -0.205 29.461 29.700 -0.056 0.000 0.780 2 E HN 0.668 nan 8.360 nan 0.000 0.467 3 D N -2.149 118.214 120.400 -0.062 0.000 2.520 3 D HA 0.013 4.652 4.640 -0.001 0.000 0.223 3 D C 1.305 177.617 176.300 0.020 0.000 1.186 3 D CA 0.139 54.100 54.000 -0.064 0.000 0.821 3 D CB -0.484 40.229 40.800 -0.144 0.000 1.072 3 D HN 0.202 nan 8.370 nan 0.000 0.518 4 E N 1.359 121.581 120.200 0.037 0.000 2.085 4 E HA -0.227 4.122 4.350 -0.001 0.000 0.194 4 E C 1.353 178.000 176.600 0.079 0.000 0.994 4 E CA 2.189 58.629 56.400 0.067 0.000 0.801 4 E CB 0.036 29.764 29.700 0.046 0.000 0.743 4 E HN 0.403 nan 8.360 nan 0.000 0.453 5 T N -1.969 112.619 114.554 0.056 0.000 2.851 5 T HA -0.035 4.315 4.350 -0.001 0.000 0.262 5 T C 1.971 176.766 174.700 0.159 0.000 1.043 5 T CA 1.446 63.584 62.100 0.063 0.000 1.140 5 T CB -0.629 68.241 68.868 0.002 0.000 0.872 5 T HN 0.019 nan 8.240 nan 0.000 0.446 6 T N 2.221 116.859 114.554 0.140 0.000 3.035 6 T HA 0.385 4.734 4.350 -0.001 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 0.214 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 1.749 124.691 122.820 0.202 0.000 2.409 7 A HA 0.578 4.897 4.320 -0.001 0.000 0.262 7 A C 0.060 177.757 177.584 0.188 0.000 1.113 7 A CA -0.394 51.744 52.037 0.168 0.000 0.790 7 A CB 0.033 19.188 19.000 0.259 0.000 1.046 7 A HN 0.449 nan 8.150 nan 0.000 0.496 8 L N 2.375 123.658 121.223 0.099 0.000 2.344 8 L HA 0.635 4.974 4.340 -0.001 0.000 0.272 8 L C -0.658 176.218 176.870 0.010 0.000 1.035 8 L CA -0.898 53.928 54.840 -0.023 0.000 0.807 8 L CB 1.702 43.706 42.059 -0.092 0.000 1.237 8 L HN 0.389 nan 8.230 nan 0.000 0.442 9 V N 1.272 121.178 119.914 -0.014 0.000 2.482 9 V HA 0.240 4.359 4.120 -0.001 0.000 0.295 9 V C -0.813 175.359 176.094 0.131 0.000 1.026 9 V CA -0.549 61.706 62.300 -0.076 0.000 0.856 9 V CB 1.912 33.411 31.823 -0.539 0.000 1.001 9 V HN 0.895 nan 8.190 nan 0.000 0.424 10 C N 4.419 123.772 119.300 0.089 0.000 2.316 10 C HA 0.652 5.112 4.460 -0.001 0.000 0.324 10 C C -0.524 174.555 174.990 0.148 0.000 1.226 10 C CA -0.459 58.644 59.018 0.143 0.000 1.450 10 C CB 0.261 28.036 27.740 0.059 0.000 2.123 10 C HN 0.951 nan 8.230 nan 0.000 0.454 11 D N 4.807 125.337 120.400 0.218 0.000 2.412 11 D HA 0.269 4.908 4.640 -0.001 0.000 0.224 11 D C -0.292 176.059 176.300 0.085 0.000 1.093 11 D CA 0.099 54.198 54.000 0.165 0.000 0.850 11 D CB 0.540 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 2.896 121.643 118.700 0.078 0.000 2.408 12 N HA 0.430 5.170 4.740 -0.001 0.000 0.257 12 N C 0.177 175.683 175.510 -0.007 0.000 1.064 12 N CA -0.231 52.830 53.050 0.017 0.000 0.952 12 N CB 1.799 40.323 38.487 0.062 0.000 1.093 12 N HN 0.458 nan 8.380 nan 0.000 0.490 13 G N 0.050 108.821 108.800 -0.048 0.000 2.644 13 G HA2 0.264 4.224 3.960 -0.001 0.000 0.307 13 G HA3 0.264 4.224 3.960 -0.001 0.000 0.307 13 G C 0.485 175.363 174.900 -0.037 0.000 1.250 13 G CA -0.419 44.666 45.100 -0.025 0.000 0.996 13 G HN 0.382 nan 8.290 nan 0.000 0.489 14 S N -0.821 114.873 115.700 -0.009 0.000 2.406 14 S HA 0.008 4.477 4.470 -0.001 0.000 0.228 14 S C 2.061 176.697 174.600 0.061 0.000 1.020 14 S CA 1.430 59.629 58.200 -0.002 0.000 0.965 14 S CB 0.056 63.238 63.200 -0.030 0.000 0.798 14 S HN 0.805 nan 8.310 nan 0.000 0.488 15 G N 0.067 108.893 108.800 0.044 0.000 2.828 15 G HA2 0.363 4.322 3.960 -0.001 0.000 0.201 15 G HA3 0.363 4.322 3.960 -0.001 0.000 0.201 15 G C 0.022 174.930 174.900 0.012 0.000 1.102 15 G CA 0.016 45.170 45.100 0.090 0.000 0.815 15 G HN 0.194 nan 8.290 nan 0.000 0.590 16 L N 1.211 122.410 121.223 -0.039 0.000 2.354 16 L HA 0.640 4.979 4.340 -0.001 0.000 0.269 16 L C -0.356 176.390 176.870 -0.207 0.000 1.005 16 L CA -1.166 53.607 54.840 -0.112 0.000 0.819 16 L CB 1.814 43.843 42.059 -0.050 0.000 1.311 16 L HN -0.125 nan 8.230 nan 0.000 0.423 17 V N 2.169 121.822 119.914 -0.435 0.000 2.539 17 V HA 0.503 4.622 4.120 -0.001 0.000 0.292 17 V C -0.179 175.709 176.094 -0.343 0.000 1.045 17 V CA -0.820 61.192 62.300 -0.480 0.000 0.945 17 V CB 1.803 33.052 31.823 -0.956 0.000 0.993 17 V HN 0.599 nan 8.190 nan 0.000 0.464 18 K N 2.941 123.241 120.400 -0.167 0.000 2.323 18 K HA 0.879 5.198 4.320 -0.001 0.000 0.259 18 K C -0.483 176.034 176.600 -0.139 0.000 0.947 18 K CA -0.057 56.095 56.287 -0.225 0.000 0.819 18 K CB 1.976 34.371 32.500 -0.175 0.000 1.109 18 K HN 0.955 nan 8.250 nan 0.000 0.429 19 A N 1.096 123.767 122.820 -0.248 0.000 2.593 19 A HA 0.960 5.279 4.320 -0.001 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 1.685 20.698 19.000 0.022 0.000 1.290 19 A HN 0.784 nan 8.150 nan 0.000 0.414 20 G N -1.317 107.498 108.800 0.026 0.000 2.352 20 G HA2 0.503 4.463 3.960 -0.001 0.000 0.283 20 G HA3 0.503 4.463 3.960 -0.001 0.000 0.283 20 G C -1.664 173.147 174.900 -0.148 0.000 1.308 20 G CA -0.751 44.316 45.100 -0.055 0.000 0.892 20 G HN 0.898 nan 8.290 nan 0.000 0.504 21 F N 1.373 121.524 119.950 0.334 0.000 2.443 21 F HA 0.699 5.226 4.527 -0.001 0.000 0.335 21 F C 1.015 176.931 175.800 0.194 0.000 1.104 21 F CA -0.041 58.083 58.000 0.208 0.000 1.013 21 F CB 2.062 41.141 39.000 0.131 0.000 1.136 21 F HN 0.738 nan 8.300 nan 0.000 0.470 22 A N 1.983 124.927 122.820 0.207 0.000 2.520 22 A HA 0.463 4.782 4.320 -0.001 0.000 0.245 22 A C 1.120 178.787 177.584 0.139 0.000 1.072 22 A CA 0.932 53.002 52.037 0.055 0.000 0.761 22 A CB -0.674 18.356 19.000 0.049 0.000 1.004 22 A HN 1.432 nan 8.150 nan 0.000 0.499 23 G N 2.207 111.063 108.800 0.094 0.000 2.659 23 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.202 23 G HA3 -0.169 3.790 3.960 -0.001 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 1.415 121.967 120.400 0.254 0.000 2.364 24 D HA 0.250 4.889 4.640 -0.001 0.000 0.236 24 D C 0.596 177.077 176.300 0.302 0.000 1.221 24 D CA 0.160 54.324 54.000 0.273 0.000 0.891 24 D CB 0.642 41.648 40.800 0.344 0.000 1.190 24 D HN 0.292 nan 8.370 nan 0.000 0.449 25 D N -0.794 119.734 120.400 0.214 0.000 2.333 25 D HA 0.175 4.815 4.640 -0.001 0.000 0.208 25 D C 0.179 176.618 176.300 0.231 0.000 0.984 25 D CA 0.490 54.608 54.000 0.196 0.000 0.873 25 D CB 0.683 41.551 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 4.823 4.320 -0.001 0.000 0.293 26 A C -2.713 174.418 177.584 -0.754 0.000 1.082 26 A CA -1.178 50.748 52.037 -0.186 0.000 0.685 26 A CB 1.557 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 0.108 nan 4.420 nan 0.000 0.264 27 P C 0.171 177.046 177.300 -0.708 0.000 1.193 27 P CA 0.106 62.272 63.100 -1.557 0.000 0.763 27 P CB 0.891 31.633 31.700 -1.597 0.000 0.810 28 R N 3.294 123.525 120.500 -0.447 0.000 2.148 28 R HA 0.113 4.453 4.340 -0.001 0.000 0.223 28 R C 0.394 176.605 176.300 -0.148 0.000 1.088 28 R CA 1.086 57.084 56.100 -0.171 0.000 0.985 28 R CB -0.302 30.003 30.300 0.009 0.000 0.880 28 R HN 0.619 nan 8.270 nan 0.000 0.451 29 A N -0.443 122.265 122.820 -0.187 0.000 2.381 29 A HA 0.635 4.955 4.320 -0.001 0.000 0.299 29 A C -1.544 176.040 177.584 -0.001 0.000 1.049 29 A CA -0.686 51.339 52.037 -0.021 0.000 0.715 29 A CB 1.912 20.964 19.000 0.087 0.000 1.222 29 A HN -0.032 nan 8.150 nan 0.000 0.428 30 V N 2.730 122.709 119.914 0.109 0.000 2.623 30 V HA 0.817 4.936 4.120 -0.001 0.000 0.304 30 V C -0.966 175.296 176.094 0.280 0.000 1.054 30 V CA -0.483 61.854 62.300 0.061 0.000 0.882 30 V CB 0.864 32.672 31.823 -0.024 0.000 1.002 30 V HN 1.174 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 5.352 4.527 -0.001 0.000 0.309 31 F C -3.137 172.645 175.800 -0.030 0.000 1.132 31 F CA -2.418 55.572 58.000 -0.017 0.000 0.957 31 F CB 1.337 40.340 39.000 0.005 0.000 1.286 31 F HN 0.317 nan 8.300 nan 0.000 0.440 32 P HA 0.021 nan 4.420 nan 0.000 0.269 32 P C -0.257 176.998 177.300 -0.074 0.000 1.209 32 P CA 0.015 63.109 63.100 -0.010 0.000 0.776 32 P CB 1.410 33.100 31.700 -0.017 0.000 0.876 33 S N 2.339 117.931 115.700 -0.180 0.000 3.548 33 S HA 0.261 4.731 4.470 -0.001 0.000 0.195 33 S C 0.333 174.725 174.600 -0.347 0.000 1.432 33 S CA -0.581 57.483 58.200 -0.227 0.000 1.087 33 S CB -1.276 61.822 63.200 -0.170 0.000 1.337 33 S HN 0.185 nan 8.310 nan 0.000 0.505 34 I N 0.350 120.723 120.570 -0.328 0.000 2.957 34 I HA 0.671 4.840 4.170 -0.001 0.000 0.310 34 I C -0.477 175.507 176.117 -0.221 0.000 1.063 34 I CA -1.277 59.779 61.300 -0.406 0.000 1.033 34 I CB 1.440 39.176 38.000 -0.440 0.000 1.230 34 I HN -0.173 nan 8.210 nan 0.000 0.447 35 V N 1.557 121.361 119.914 -0.184 0.000 2.532 35 V HA 0.626 4.745 4.120 -0.001 0.000 0.294 35 V C 0.209 176.259 176.094 -0.072 0.000 1.036 35 V CA -0.438 61.799 62.300 -0.105 0.000 0.876 35 V CB 1.744 33.511 31.823 -0.093 0.000 1.012 35 V HN 1.045 nan 8.190 nan 0.000 0.432 36 G N 3.129 111.918 108.800 -0.017 0.000 2.371 36 G HA2 0.705 4.664 3.960 -0.001 0.000 0.326 36 G HA3 0.705 4.664 3.960 -0.001 0.000 0.326 36 G C -0.826 174.112 174.900 0.062 0.000 1.127 36 G CA -0.678 44.430 45.100 0.014 0.000 0.885 36 G HN 0.498 nan 8.290 nan 0.000 0.477 37 R N 2.276 122.798 120.500 0.036 0.000 2.435 37 R HA 0.437 4.776 4.340 -0.001 0.000 0.308 37 R C -2.453 173.868 176.300 0.036 0.000 0.975 37 R CA -2.337 53.784 56.100 0.035 0.000 0.867 37 R CB 1.887 32.188 30.300 0.001 0.000 1.171 37 R HN 0.344 nan 8.270 nan 0.000 0.470 38 P HA -0.018 nan 4.420 nan 0.000 0.262 38 P C -0.237 177.049 177.300 -0.023 0.000 1.199 38 P CA 0.124 63.255 63.100 0.051 0.000 0.763 38 P CB 0.775 32.537 31.700 0.105 0.000 0.790 39 R N 2.026 122.482 120.500 -0.073 0.000 2.241 39 R HA -0.069 4.271 4.340 -0.001 0.000 0.224 39 R C 0.241 176.230 176.300 -0.518 0.000 1.101 39 R CA 1.052 56.992 56.100 -0.267 0.000 0.995 39 R CB -0.367 29.741 30.300 -0.321 0.000 0.870 39 R HN 0.713 nan 8.270 nan 0.000 0.463 40 H N -1.138 117.942 119.070 0.017 0.000 2.928 40 H HA 0.237 4.792 4.556 -0.001 0.000 0.371 40 H C -0.649 174.691 175.328 0.019 0.000 1.186 40 H CA -0.888 55.169 56.048 0.015 0.000 1.134 40 H CB 1.192 30.960 29.762 0.010 0.000 1.824 40 H HN -0.242 nan 8.280 nan 0.000 0.554 41 Q N 1.118 121.004 119.800 0.143 0.000 2.261 41 Q HA 0.586 4.925 4.340 -0.001 0.000 0.252 41 Q C 0.275 176.322 176.000 0.078 0.000 0.915 41 Q CA -0.094 55.760 55.803 0.086 0.000 0.915 41 Q CB 1.700 30.472 28.738 0.057 0.000 1.204 41 Q HN 0.975 nan 8.270 nan 0.000 0.421 42 G N -0.263 108.575 108.800 0.064 0.000 2.324 42 G HA2 0.401 4.361 3.960 -0.001 0.000 0.293 42 G HA3 0.401 4.361 3.960 -0.001 0.000 0.293 42 G C -1.408 173.526 174.900 0.055 0.000 1.297 42 G CA -0.123 45.007 45.100 0.051 0.000 0.853 42 G HN 0.653 nan 8.290 nan 0.000 0.535 43 V N -2.793 117.149 119.914 0.047 0.000 3.130 43 V HA 0.901 5.020 4.120 -0.001 0.000 0.310 43 V C 0.014 176.138 176.094 0.049 0.000 1.158 43 V CA -1.354 60.977 62.300 0.053 0.000 1.029 43 V CB 2.005 33.851 31.823 0.038 0.000 1.057 43 V HN 0.912 nan 8.190 nan 0.000 0.436 44 M N 1.480 121.117 119.600 0.061 0.000 2.291 44 M HA 0.458 4.938 4.480 -0.001 0.000 0.324 44 M C -0.037 176.285 176.300 0.035 0.000 1.148 44 M CA -0.652 54.676 55.300 0.047 0.000 1.104 44 M CB 1.330 33.967 32.600 0.060 0.000 1.483 44 M HN 0.581 nan 8.290 nan 0.000 0.467 45 V N 2.513 122.442 119.914 0.025 0.000 2.434 45 V HA 0.257 4.376 4.120 -0.001 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 -0.351 31.480 31.823 0.014 0.000 0.978 45 V HN 1.180 nan 8.190 nan 0.000 0.474 46 G N 4.470 113.282 108.800 0.020 0.000 2.234 46 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.235 46 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.235 46 G C -0.118 174.794 174.900 0.020 0.000 0.997 46 G CA 0.205 45.316 45.100 0.018 0.000 0.623 46 G HN 0.531 nan 8.290 nan 0.000 0.514 47 M N 1.002 120.619 119.600 0.027 0.000 2.494 47 M HA 0.681 5.161 4.480 -0.001 0.000 0.300 47 M C 1.100 177.413 176.300 0.021 0.000 1.189 47 M CA 0.496 55.813 55.300 0.028 0.000 0.982 47 M CB 1.420 34.047 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 4.279 3.960 -0.001 0.000 0.304 48 G HA3 0.320 4.279 3.960 -0.001 0.000 0.304 48 G C -0.814 174.088 174.900 0.004 0.000 1.210 48 G CA -0.609 44.493 45.100 0.004 0.000 0.960 48 G HN 0.546 nan 8.290 nan 0.000 0.497 49 Q N 0.209 120.010 119.800 0.001 0.000 2.286 49 Q HA 0.072 4.411 4.340 -0.001 0.000 0.290 49 Q C -0.227 175.751 176.000 -0.037 0.000 1.049 49 Q CA 0.812 56.614 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 2.705 123.073 120.400 -0.054 0.000 2.345 50 K HA 0.089 4.409 4.320 -0.001 0.000 0.255 50 K C 0.436 176.961 176.600 -0.125 0.000 0.934 50 K CA -0.319 55.867 56.287 -0.167 0.000 0.801 50 K CB 1.309 33.586 32.500 -0.372 0.000 1.137 50 K HN 0.615 nan 8.250 nan 0.000 0.424 51 D N 0.413 120.730 120.400 -0.138 0.000 2.289 51 D HA -0.045 4.594 4.640 -0.001 0.000 0.207 51 D C 0.273 176.521 176.300 -0.086 0.000 0.966 51 D CA 0.349 54.297 54.000 -0.085 0.000 0.868 51 D CB 0.638 41.394 40.800 -0.075 0.000 0.943 51 D HN 0.185 nan 8.370 nan 0.000 0.514 52 S N -1.773 113.817 115.700 -0.184 0.000 2.565 52 S HA 0.534 5.004 4.470 -0.001 0.000 0.269 52 S C -2.243 172.198 174.600 -0.264 0.000 1.153 52 S CA -0.729 57.394 58.200 -0.129 0.000 0.835 52 S CB 1.077 64.215 63.200 -0.103 0.000 1.122 52 S HN 0.112 nan 8.310 nan 0.000 0.462 53 Y N 0.489 120.747 120.300 -0.072 0.000 2.524 53 Y HA 0.724 5.274 4.550 -0.001 0.000 0.347 53 Y C -0.549 175.265 175.900 -0.143 0.000 1.005 53 Y CA -0.553 57.492 58.100 -0.092 0.000 1.025 53 Y CB 2.163 40.578 38.460 -0.075 0.000 1.275 53 Y HN 0.506 nan 8.280 nan 0.000 0.460 54 V N 1.873 121.752 119.914 -0.059 0.000 2.841 54 V HA 0.796 4.915 4.120 -0.001 0.000 0.310 54 V C 0.317 176.245 176.094 -0.277 0.000 1.090 54 V CA -0.253 61.914 62.300 -0.222 0.000 0.930 54 V CB 1.320 32.915 31.823 -0.380 0.000 1.014 54 V HN 1.105 nan 8.190 nan 0.000 0.425 55 G N 3.940 112.674 108.800 -0.110 0.000 2.531 55 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.274 55 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.274 55 G C 0.368 175.263 174.900 -0.008 0.000 1.159 55 G CA 0.951 46.078 45.100 0.045 0.000 0.969 55 G HN 0.754 nan 8.290 nan 0.000 0.554 56 D N 0.579 120.979 120.400 -0.000 0.000 2.149 56 D HA 0.111 4.750 4.640 -0.001 0.000 0.201 56 D C 2.196 178.476 176.300 -0.033 0.000 0.972 56 D CA 1.314 55.310 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 -0.001 0.000 0.195 57 E C 1.981 178.492 176.600 -0.148 0.000 0.990 57 E CA 0.645 57.021 56.400 -0.040 0.000 0.821 57 E CB 0.011 29.782 29.700 0.119 0.000 0.750 57 E HN 0.287 nan 8.360 nan 0.000 0.477 58 A N 0.599 123.368 122.820 -0.085 0.000 1.970 58 A HA -0.170 4.150 4.320 -0.001 0.000 0.216 58 A C 2.046 179.558 177.584 -0.120 0.000 1.170 58 A CA 1.046 53.016 52.037 -0.112 0.000 0.645 58 A CB -0.159 18.800 19.000 -0.067 0.000 0.816 58 A HN 0.071 nan 8.150 nan 0.000 0.447 59 Q N 0.786 120.533 119.800 -0.089 0.000 2.049 59 Q HA -0.116 4.223 4.340 -0.001 0.000 0.198 59 Q C 2.336 178.294 176.000 -0.070 0.000 0.971 59 Q CA 2.427 58.190 55.803 -0.067 0.000 0.833 59 Q CB -0.482 28.233 28.738 -0.039 0.000 0.896 59 Q HN 0.706 nan 8.270 nan 0.000 0.434 60 S N -0.342 115.312 115.700 -0.077 0.000 2.399 60 S HA -0.124 4.346 4.470 -0.001 0.000 0.231 60 S C 1.260 175.796 174.600 -0.105 0.000 1.022 60 S CA 1.160 59.314 58.200 -0.076 0.000 0.983 60 S CB -0.204 62.955 63.200 -0.068 0.000 0.803 60 S HN 0.319 nan 8.310 nan 0.000 0.480 61 K N 1.247 121.544 120.400 -0.172 0.000 2.570 61 K HA 0.233 4.552 4.320 -0.001 0.000 0.210 61 K C 1.687 178.194 176.600 -0.154 0.000 1.048 61 K CA -0.247 55.918 56.287 -0.204 0.000 1.167 61 K CB 0.228 32.489 32.500 -0.399 0.000 0.892 61 K HN 0.538 nan 8.250 nan 0.000 0.480 62 R N -0.331 120.109 120.500 -0.099 0.000 2.152 62 R HA -0.069 4.270 4.340 -0.001 0.000 0.232 62 R C 1.802 178.079 176.300 -0.038 0.000 1.117 62 R CA 1.495 57.555 56.100 -0.067 0.000 0.981 62 R CB -0.613 29.662 30.300 -0.041 0.000 0.870 62 R HN 0.132 nan 8.270 nan 0.000 0.451 63 G N 2.456 111.237 108.800 -0.032 0.000 2.448 63 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.219 63 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.219 63 G C 1.472 176.378 174.900 0.010 0.000 1.127 63 G CA 0.928 46.024 45.100 -0.008 0.000 0.766 63 G HN 0.563 nan 8.290 nan 0.000 0.552 64 I N -2.180 118.390 120.570 -0.001 0.000 3.976 64 I HA 0.490 4.660 4.170 -0.001 0.000 0.337 64 I C -0.147 175.987 176.117 0.029 0.000 1.359 64 I CA -0.388 60.941 61.300 0.050 0.000 1.098 64 I CB 0.179 38.210 38.000 0.052 0.000 1.027 64 I HN -0.144 nan 8.210 nan 0.000 0.394 65 L N 0.585 121.803 121.223 -0.008 0.000 2.309 65 L HA 0.643 4.983 4.340 -0.001 0.000 0.261 65 L C -0.279 176.582 176.870 -0.015 0.000 1.021 65 L CA -0.849 53.985 54.840 -0.010 0.000 0.823 65 L CB 2.030 44.077 42.059 -0.020 0.000 1.366 65 L HN 0.034 nan 8.230 nan 0.000 0.423 66 T N -0.165 114.381 114.554 -0.015 0.000 2.756 66 T HA 0.560 4.909 4.350 -0.001 0.000 0.290 66 T C -0.230 174.462 174.700 -0.014 0.000 0.985 66 T CA -0.632 61.460 62.100 -0.013 0.000 0.955 66 T CB 0.681 69.539 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 0.481 4.821 4.340 -0.001 0.000 0.275 67 L C 0.437 177.299 176.870 -0.013 0.000 1.115 67 L CA -0.328 54.491 54.840 -0.035 0.000 0.820 67 L CB 0.850 42.890 42.059 -0.032 0.000 1.135 67 L HN 0.654 nan 8.230 nan 0.000 0.445 68 K N 2.968 123.327 120.400 -0.067 0.000 2.501 68 K HA 0.381 4.701 4.320 -0.001 0.000 0.252 68 K C -1.610 174.936 176.600 -0.090 0.000 0.934 68 K CA -0.651 55.627 56.287 -0.013 0.000 0.797 68 K CB 2.254 34.741 32.500 -0.022 0.000 1.270 68 K HN 0.218 nan 8.250 nan 0.000 0.431 69 Y N 2.225 122.471 120.300 -0.091 0.000 2.518 69 Y HA 0.174 4.723 4.550 -0.001 0.000 0.344 69 Y C -1.667 174.144 175.900 -0.148 0.000 0.982 69 Y CA -1.913 56.117 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 -0.109 nan 4.420 nan 0.000 0.221 70 P C -0.230 176.949 177.300 -0.202 0.000 1.145 70 P CA 1.434 64.428 63.100 -0.176 0.000 0.795 70 P CB 0.413 31.956 31.700 -0.262 0.000 0.775 71 I N 0.200 120.689 120.570 -0.135 0.000 2.405 71 I HA 0.165 4.334 4.170 -0.001 0.000 0.280 71 I C 0.255 176.307 176.117 -0.108 0.000 1.027 71 I CA -0.569 60.649 61.300 -0.138 0.000 1.161 71 I CB 1.248 39.171 38.000 -0.128 0.000 1.300 71 I HN -0.213 nan 8.210 nan 0.000 0.463 72 E N 6.024 126.150 120.200 -0.123 0.000 2.081 72 E HA 0.184 4.534 4.350 -0.001 0.000 0.281 72 E C -0.400 176.134 176.600 -0.111 0.000 0.986 72 E CA -0.402 55.886 56.400 -0.187 0.000 0.796 72 E CB 0.533 30.146 29.700 -0.144 0.000 1.085 72 E HN 0.466 nan 8.360 nan 0.000 0.398 73 H N 2.232 121.272 119.070 -0.050 0.000 2.839 73 H HA -0.219 4.336 4.556 -0.001 0.000 0.298 73 H C 1.081 176.410 175.328 0.003 0.000 1.224 73 H CA 1.100 57.127 56.048 -0.036 0.000 1.144 73 H CB -1.419 28.317 29.762 -0.042 0.000 1.372 73 H HN 1.000 nan 8.280 nan 0.000 0.408 74 G N -1.159 107.684 108.800 0.072 0.000 2.253 74 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.251 74 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.251 74 G C 0.277 175.202 174.900 0.042 0.000 0.998 74 G CA 0.277 45.421 45.100 0.072 0.000 0.621 74 G HN 0.392 nan 8.290 nan 0.000 0.524 75 I N 1.626 122.216 120.570 0.032 0.000 2.385 75 I HA 0.440 4.610 4.170 -0.001 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 1.258 39.285 38.000 0.046 0.000 1.388 75 I HN 0.047 nan 8.210 nan 0.000 0.480 76 I N 5.634 126.082 120.570 -0.203 0.000 2.436 76 I HA 0.025 4.194 4.170 -0.001 0.000 0.289 76 I C 1.313 177.141 176.117 -0.483 0.000 1.083 76 I CA 0.406 61.412 61.300 -0.490 0.000 1.372 76 I CB 0.529 37.947 38.000 -0.970 0.000 1.408 76 I HN 0.621 nan 8.210 nan 0.000 0.516 77 T N 3.560 117.895 114.554 -0.366 0.000 3.039 77 T HA 0.039 4.388 4.350 -0.001 0.000 0.250 77 T C 0.602 175.148 174.700 -0.256 0.000 1.052 77 T CA 0.507 62.473 62.100 -0.223 0.000 1.125 77 T CB -0.065 68.727 68.868 -0.125 0.000 0.908 77 T HN 0.452 nan 8.240 nan 0.000 0.473 78 N N -0.161 118.336 118.700 -0.339 0.000 2.483 78 N HA 0.229 4.968 4.740 -0.001 0.000 0.267 78 N C -0.596 174.733 175.510 -0.301 0.000 0.998 78 N CA -0.697 52.220 53.050 -0.221 0.000 0.918 78 N CB 0.741 39.161 38.487 -0.112 0.000 1.215 78 N HN 0.123 nan 8.380 nan 0.000 0.500 79 W N 1.352 122.646 121.300 -0.010 0.000 2.584 79 W HA 0.034 4.693 4.660 -0.001 0.000 0.264 79 W C 1.976 178.500 176.519 0.008 0.000 1.264 79 W CA 0.107 57.455 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 0.622 121.116 120.400 0.157 0.000 2.091 80 D HA -0.181 4.459 4.640 -0.001 0.000 0.199 80 D C 1.076 177.398 176.300 0.038 0.000 0.980 80 D CA 1.533 55.594 54.000 0.101 0.000 0.831 80 D CB -0.208 40.636 40.800 0.073 0.000 0.987 80 D HN -0.006 nan 8.370 nan 0.000 0.460 81 D N -0.013 120.374 120.400 -0.023 0.000 2.264 81 D HA -0.105 4.534 4.640 -0.001 0.000 0.208 81 D C 1.896 178.103 176.300 -0.154 0.000 0.966 81 D CA 0.484 54.438 54.000 -0.077 0.000 0.864 81 D CB -0.178 40.562 40.800 -0.100 0.000 0.933 81 D HN 0.273 nan 8.370 nan 0.000 0.499 82 M N 0.473 119.933 119.600 -0.234 0.000 2.160 82 M HA -0.047 4.432 4.480 -0.001 0.000 0.264 82 M C 1.879 177.928 176.300 -0.417 0.000 1.073 82 M CA 1.322 56.320 55.300 -0.503 0.000 1.142 82 M CB -0.149 32.026 32.600 -0.709 0.000 1.358 82 M HN -0.100 nan 8.290 nan 0.000 0.422 83 E N -0.232 119.970 120.200 0.003 0.000 2.160 83 E HA -0.259 4.091 4.350 -0.001 0.000 0.195 83 E C 1.853 178.693 176.600 0.399 0.000 0.991 83 E CA 1.356 58.014 56.400 0.430 0.000 0.810 83 E CB -0.014 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 0.197 120.697 120.400 0.165 0.000 2.026 84 K HA -0.120 4.199 4.320 -0.001 0.000 0.208 84 K C 2.209 178.904 176.600 0.157 0.000 1.048 84 K CA 1.610 57.983 56.287 0.142 0.000 0.929 84 K CB -0.126 32.388 32.500 0.024 0.000 0.713 84 K HN 0.236 nan 8.250 nan 0.000 0.439 85 I N -0.307 120.261 120.570 -0.004 0.000 2.286 85 I HA -0.286 3.883 4.170 -0.001 0.000 0.248 85 I C 2.082 178.250 176.117 0.085 0.000 1.115 85 I CA 0.950 62.256 61.300 0.009 0.000 1.392 85 I CB -0.320 37.563 38.000 -0.194 0.000 1.065 85 I HN 0.345 nan 8.210 nan 0.000 0.418 86 W N 0.844 122.153 121.300 0.016 0.000 2.355 86 W HA -0.204 4.455 4.660 -0.001 0.000 0.309 86 W C 2.680 178.951 176.519 -0.412 0.000 1.206 86 W CA 1.624 58.761 57.345 -0.346 0.000 1.284 86 W CB -1.381 27.865 29.460 -0.357 0.000 1.145 86 W HN 0.320 nan 8.180 nan 0.000 0.502 87 H N -1.402 117.871 119.070 0.337 0.000 2.319 87 H HA -0.265 4.290 4.556 -0.001 0.000 0.297 87 H C 2.304 177.855 175.328 0.371 0.000 1.097 87 H CA 2.697 59.060 56.048 0.525 0.000 1.285 87 H CB -0.443 29.674 29.762 0.592 0.000 1.368 87 H HN 0.060 nan 8.280 nan 0.000 0.495 88 H N -0.636 118.659 119.070 0.375 0.000 2.352 88 H HA -0.118 4.437 4.556 -0.001 0.000 0.299 88 H C 2.049 177.421 175.328 0.073 0.000 1.097 88 H CA 2.340 58.516 56.048 0.213 0.000 1.311 88 H CB -0.293 29.546 29.762 0.128 0.000 1.377 88 H HN 0.415 nan 8.280 nan 0.000 0.504 89 T N 0.084 114.655 114.554 0.028 0.000 2.737 89 T HA -0.124 4.225 4.350 -0.001 0.000 0.265 89 T C 1.657 176.247 174.700 -0.183 0.000 1.038 89 T CA 1.485 63.548 62.100 -0.061 0.000 1.144 89 T CB -0.465 68.350 68.868 -0.089 0.000 0.866 89 T HN 0.172 nan 8.240 nan 0.000 0.434 90 F N 0.468 120.304 119.950 -0.188 0.000 2.060 90 F HA 0.086 4.613 4.527 -0.001 0.000 0.295 90 F C 2.247 177.840 175.800 -0.344 0.000 1.120 90 F CA 0.395 58.158 58.000 -0.395 0.000 1.205 90 F CB -1.270 37.298 39.000 -0.719 0.000 0.986 90 F HN 0.134 nan 8.300 nan 0.000 0.470 91 Y N -0.096 120.231 120.300 0.045 0.000 2.337 91 Y HA -0.050 4.500 4.550 -0.001 0.000 0.293 91 Y C 1.829 177.696 175.900 -0.056 0.000 1.123 91 Y CA 1.264 59.355 58.100 -0.015 0.000 1.201 91 Y CB -0.871 37.557 38.460 -0.053 0.000 1.011 91 Y HN 0.145 nan 8.280 nan 0.000 0.545 92 N N -1.274 117.417 118.700 -0.015 0.000 2.571 92 N HA -0.050 4.689 4.740 -0.001 0.000 0.195 92 N C 1.516 176.893 175.510 -0.222 0.000 1.040 92 N CA 0.406 53.365 53.050 -0.151 0.000 0.890 92 N CB 0.079 38.368 38.487 -0.329 0.000 1.233 92 N HN 0.011 nan 8.380 nan 0.000 0.435 93 E N 1.259 121.244 120.200 -0.358 0.000 2.015 93 E HA -0.013 4.336 4.350 -0.001 0.000 0.191 93 E C 1.801 178.342 176.600 -0.099 0.000 0.991 93 E CA 0.931 57.173 56.400 -0.262 0.000 0.802 93 E CB -0.083 29.431 29.700 -0.309 0.000 0.759 93 E HN 0.365 nan 8.360 nan 0.000 0.447 94 L N -0.281 120.904 121.223 -0.064 0.000 2.529 94 L HA 0.190 4.529 4.340 -0.001 0.000 0.223 94 L C 0.558 177.473 176.870 0.074 0.000 1.113 94 L CA 0.001 54.849 54.840 0.014 0.000 0.861 94 L CB -0.013 41.987 42.059 -0.099 0.000 1.012 94 L HN 0.060 nan 8.230 nan 0.000 0.461 95 R N -0.085 120.433 120.500 0.030 0.000 3.758 95 R HA -0.152 4.188 4.340 -0.001 0.000 0.299 95 R C -0.028 176.312 176.300 0.068 0.000 1.182 95 R CA 0.681 56.817 56.100 0.061 0.000 0.809 95 R CB -2.303 28.032 30.300 0.058 0.000 1.249 95 R HN 0.358 nan 8.270 nan 0.000 0.497 96 V N -2.980 116.940 119.914 0.011 0.000 2.973 96 V HA 0.843 4.962 4.120 -0.001 0.000 0.314 96 V C 0.654 176.694 176.094 -0.092 0.000 1.066 96 V CA -0.507 61.774 62.300 -0.032 0.000 1.021 96 V CB 1.885 33.578 31.823 -0.217 0.000 1.076 96 V HN 0.179 nan 8.190 nan 0.000 0.462 97 A N 3.292 126.108 122.820 -0.007 0.000 2.289 97 A HA 0.690 5.009 4.320 -0.001 0.000 0.298 97 A C -1.083 176.411 177.584 -0.149 0.000 1.208 97 A CA -1.576 50.437 52.037 -0.040 0.000 0.845 97 A CB 0.602 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 -0.160 nan 4.420 nan 0.000 0.221 98 P C 0.692 177.838 177.300 -0.256 0.000 1.150 98 P CA 1.039 63.784 63.100 -0.593 0.000 0.800 98 P CB 0.203 31.167 31.700 -1.226 0.000 0.787 99 E N 1.067 121.196 120.200 -0.118 0.000 2.515 99 E HA -0.142 4.208 4.350 -0.001 0.000 0.201 99 E C 1.072 177.638 176.600 -0.058 0.000 1.071 99 E CA 0.715 57.084 56.400 -0.051 0.000 0.880 99 E CB -0.569 29.134 29.700 0.005 0.000 0.828 99 E HN 0.508 nan 8.360 nan 0.000 0.540 100 E N 0.722 120.877 120.200 -0.075 0.000 2.812 100 E HA 0.063 4.412 4.350 -0.001 0.000 0.211 100 E C -0.535 175.852 176.600 -0.353 0.000 0.986 100 E CA -0.389 55.906 56.400 -0.175 0.000 1.119 100 E CB -0.122 29.468 29.700 -0.182 0.000 1.046 100 E HN 0.199 nan 8.360 nan 0.000 0.474 101 H N 1.494 120.461 119.070 -0.172 0.000 2.609 101 H HA 0.407 4.963 4.556 -0.001 0.000 0.344 101 H C -2.581 172.598 175.328 -0.249 0.000 1.040 101 H CA -1.717 54.224 56.048 -0.178 0.000 1.216 101 H CB 2.314 31.983 29.762 -0.155 0.000 1.529 101 H HN 0.035 nan 8.280 nan 0.000 0.519 102 P HA 0.072 nan 4.420 nan 0.000 0.271 102 P C -0.483 176.667 177.300 -0.250 0.000 1.216 102 P CA -0.103 62.702 63.100 -0.492 0.000 0.776 102 P CB 0.744 31.780 31.700 -1.106 0.000 0.881 103 T N 3.552 118.046 114.554 -0.100 0.000 2.833 103 T HA 0.414 4.763 4.350 -0.001 0.000 0.297 103 T C -0.386 174.492 174.700 0.296 0.000 1.015 103 T CA -0.436 61.698 62.100 0.058 0.000 0.963 103 T CB 0.219 69.041 68.868 -0.077 0.000 0.955 103 T HN 0.238 nan 8.240 nan 0.000 0.449 104 L N 5.461 126.880 121.223 0.326 0.000 2.264 104 L HA 0.628 4.968 4.340 -0.001 0.000 0.289 104 L C -1.041 175.888 176.870 0.098 0.000 1.044 104 L CA -0.539 54.458 54.840 0.261 0.000 0.807 104 L CB 0.318 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 3.544 124.816 121.223 0.082 0.000 2.331 105 L HA 0.688 5.028 4.340 -0.001 0.000 0.268 105 L C 0.120 177.014 176.870 0.041 0.000 1.015 105 L CA -0.713 54.151 54.840 0.040 0.000 0.807 105 L CB 2.183 44.244 42.059 0.003 0.000 1.293 105 L HN 0.629 nan 8.230 nan 0.000 0.451 106 T N -2.146 112.443 114.554 0.059 0.000 2.908 106 T HA 0.647 4.996 4.350 -0.001 0.000 0.290 106 T C -0.724 174.012 174.700 0.060 0.000 1.034 106 T CA -0.812 61.313 62.100 0.042 0.000 1.010 106 T CB 2.194 71.085 68.868 0.040 0.000 1.068 106 T HN 0.742 nan 8.240 nan 0.000 0.481 107 E N 1.081 121.300 120.200 0.033 0.000 2.393 107 E HA 0.734 5.083 4.350 -0.001 0.000 0.265 107 E C -0.610 175.995 176.600 0.008 0.000 0.941 107 E CA -1.641 54.785 56.400 0.044 0.000 0.801 107 E CB 1.676 31.409 29.700 0.055 0.000 1.313 107 E HN 0.849 nan 8.360 nan 0.000 0.435 108 A N 0.996 123.821 122.820 0.009 0.000 2.287 108 A HA 0.384 4.703 4.320 -0.001 0.000 0.273 108 A C -1.757 175.765 177.584 -0.102 0.000 1.091 108 A CA -1.360 50.651 52.037 -0.043 0.000 0.817 108 A CB -0.143 18.868 19.000 0.019 0.000 1.069 108 A HN 0.631 nan 8.150 nan 0.000 0.492 109 P HA -0.169 nan 4.420 nan 0.000 0.218 109 P C 0.222 177.451 177.300 -0.119 0.000 1.165 109 P CA 1.618 64.555 63.100 -0.273 0.000 0.922 109 P CB 0.031 31.354 31.700 -0.628 0.000 0.794 110 L N -2.402 118.795 121.223 -0.042 0.000 3.100 110 L HA 0.274 4.613 4.340 -0.001 0.000 0.259 110 L C 0.257 177.152 176.870 0.042 0.000 1.316 110 L CA -0.697 54.147 54.840 0.007 0.000 0.992 110 L CB -0.410 41.665 42.059 0.027 0.000 1.390 110 L HN -0.141 nan 8.230 nan 0.000 0.550 111 N N 2.293 121.019 118.700 0.042 0.000 2.440 111 N HA 0.084 4.824 4.740 -0.001 0.000 0.265 111 N C -2.308 173.258 175.510 0.093 0.000 1.239 111 N CA -1.018 52.078 53.050 0.076 0.000 0.909 111 N CB 0.592 39.127 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 0.068 0.000 1.183 112 P CA 0.098 63.249 63.100 0.084 0.000 0.761 112 P CB 0.468 32.222 31.700 0.090 0.000 0.785 113 K N 2.948 123.364 120.400 0.026 0.000 2.144 113 K HA -0.278 4.042 4.320 -0.001 0.000 0.209 113 K C 1.804 178.247 176.600 -0.261 0.000 1.047 113 K CA 2.072 58.264 56.287 -0.158 0.000 0.927 113 K CB -0.571 31.739 32.500 -0.317 0.000 0.716 113 K HN 0.496 nan 8.250 nan 0.000 0.454 114 A N 1.561 124.309 122.820 -0.121 0.000 1.969 114 A HA -0.163 4.157 4.320 -0.001 0.000 0.218 114 A C 1.722 179.282 177.584 -0.039 0.000 1.169 114 A CA 1.596 53.581 52.037 -0.087 0.000 0.635 114 A CB -0.360 18.617 19.000 -0.039 0.000 0.810 114 A HN 0.257 nan 8.150 nan 0.000 0.445 115 N N -0.453 118.294 118.700 0.078 0.000 2.171 115 N HA -0.091 4.648 4.740 -0.001 0.000 0.184 115 N C 1.803 177.431 175.510 0.197 0.000 1.021 115 N CA 1.330 54.520 53.050 0.233 0.000 0.854 115 N CB -0.400 38.330 38.487 0.404 0.000 0.994 115 N HN 0.556 nan 8.380 nan 0.000 0.426 116 R N 1.216 121.806 120.500 0.151 0.000 2.081 116 R HA -0.054 4.285 4.340 -0.001 0.000 0.235 116 R C 1.452 177.817 176.300 0.108 0.000 1.131 116 R CA 1.304 57.497 56.100 0.154 0.000 0.960 116 R CB 0.012 30.431 30.300 0.199 0.000 0.856 116 R HN 0.364 nan 8.270 nan 0.000 0.436 117 E N -0.043 120.185 120.200 0.047 0.000 2.110 117 E HA -0.218 4.132 4.350 -0.001 0.000 0.193 117 E C 1.875 178.466 176.600 -0.015 0.000 0.988 117 E CA 1.050 57.470 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 1.603 121.929 120.400 -0.124 0.000 2.031 118 K HA -0.096 4.223 4.320 -0.001 0.000 0.205 118 K C 2.172 178.675 176.600 -0.162 0.000 1.049 118 K CA 1.372 57.471 56.287 -0.313 0.000 0.939 118 K CB -0.197 31.778 32.500 -0.875 0.000 0.717 118 K HN 0.165 nan 8.250 nan 0.000 0.438 119 M N -1.287 118.353 119.600 0.068 0.000 2.460 119 M HA -0.039 4.441 4.480 -0.001 0.000 0.263 119 M C 1.020 177.335 176.300 0.026 0.000 1.071 119 M CA 1.665 57.126 55.300 0.269 0.000 1.096 119 M CB -0.475 32.407 32.600 0.471 0.000 1.408 119 M HN -0.111 nan 8.290 nan 0.000 0.463 120 T N 0.666 115.211 114.554 -0.015 0.000 2.894 120 T HA -0.097 4.253 4.350 -0.001 0.000 0.258 120 T C 1.933 176.548 174.700 -0.142 0.000 1.043 120 T CA 1.296 63.328 62.100 -0.114 0.000 1.141 120 T CB -0.215 68.650 68.868 -0.005 0.000 0.873 120 T HN 0.452 nan 8.240 nan 0.000 0.449 121 Q N 0.975 120.758 119.800 -0.029 0.000 2.077 121 Q HA -0.119 4.221 4.340 -0.001 0.000 0.206 121 Q C 2.200 178.225 176.000 0.040 0.000 0.989 121 Q CA 1.644 57.475 55.803 0.047 0.000 0.853 121 Q CB -0.436 28.339 28.738 0.062 0.000 0.907 121 Q HN 0.546 nan 8.270 nan 0.000 0.418 122 I N 0.046 120.651 120.570 0.058 0.000 2.500 122 I HA -0.237 3.933 4.170 -0.001 0.000 0.252 122 I C 2.443 178.645 176.117 0.141 0.000 1.142 122 I CA 0.402 61.780 61.300 0.130 0.000 1.451 122 I CB -0.198 37.995 38.000 0.322 0.000 1.093 122 I HN 0.184 nan 8.210 nan 0.000 0.430 123 M N -0.052 119.552 119.600 0.006 0.000 2.064 123 M HA -0.154 4.325 4.480 -0.001 0.000 0.260 123 M C 2.366 178.604 176.300 -0.103 0.000 1.073 123 M CA 2.093 57.347 55.300 -0.077 0.000 1.124 123 M CB -1.016 31.323 32.600 -0.435 0.000 1.326 123 M HN 0.115 nan 8.290 nan 0.000 0.410 124 F N 0.599 120.484 119.950 -0.109 0.000 2.163 124 F HA -0.093 4.434 4.527 -0.001 0.000 0.297 124 F C 2.415 178.208 175.800 -0.013 0.000 1.094 124 F CA 1.131 59.053 58.000 -0.129 0.000 1.290 124 F CB -0.711 38.033 39.000 -0.427 0.000 1.017 124 F HN 0.296 nan 8.300 nan 0.000 0.483 125 E N -1.035 119.276 120.200 0.186 0.000 2.250 125 E HA -0.067 4.282 4.350 -0.001 0.000 0.192 125 E C 1.939 178.583 176.600 0.072 0.000 0.986 125 E CA 1.453 57.951 56.400 0.163 0.000 0.849 125 E CB -0.068 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 -2.463 112.086 114.554 -0.010 0.000 2.990 126 T HA 0.089 4.438 4.350 -0.001 0.000 0.249 126 T C 1.284 175.850 174.700 -0.224 0.000 1.039 126 T CA -0.109 61.903 62.100 -0.147 0.000 1.036 126 T CB -0.095 68.603 68.868 -0.284 0.000 0.994 126 T HN -0.049 nan 8.240 nan 0.000 0.489 127 F N 1.847 121.857 119.950 0.099 0.000 2.717 127 F HA 0.399 4.925 4.527 -0.001 0.000 0.295 127 F C 1.084 176.868 175.800 -0.027 0.000 1.117 127 F CA -0.642 57.386 58.000 0.046 0.000 1.361 127 F CB -0.450 38.549 39.000 -0.002 0.000 1.112 127 F HN 0.201 nan 8.300 nan 0.000 0.594 128 N N 0.846 119.646 118.700 0.167 0.000 2.738 128 N HA -0.180 4.560 4.740 -0.001 0.000 0.249 128 N C -0.636 174.924 175.510 0.083 0.000 1.047 128 N CA 0.579 53.712 53.050 0.138 0.000 0.707 128 N CB -1.440 37.113 38.487 0.109 0.000 0.937 128 N HN 0.108 nan 8.380 nan 0.000 0.545 129 V N -2.046 117.887 119.914 0.031 0.000 2.881 129 V HA 0.422 4.541 4.120 -0.001 0.000 0.303 129 V C -0.486 175.647 176.094 0.065 0.000 1.070 129 V CA -0.606 61.650 62.300 -0.073 0.000 1.074 129 V CB 0.857 32.537 31.823 -0.238 0.000 1.012 129 V HN 0.132 nan 8.190 nan 0.000 0.482 130 P HA 0.037 nan 4.420 nan 0.000 0.215 130 P C 0.393 177.788 177.300 0.159 0.000 1.153 130 P CA 2.122 65.243 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 -1.399 121.471 122.820 0.083 0.000 2.612 131 A HA 0.738 5.058 4.320 -0.001 0.000 0.293 131 A C -0.734 176.888 177.584 0.063 0.000 1.075 131 A CA -0.591 51.566 52.037 0.200 0.000 0.680 131 A CB 1.153 20.154 19.000 0.002 0.000 1.279 131 A HN 0.106 nan 8.150 nan 0.000 0.411 132 M N -0.460 119.315 119.600 0.291 0.000 3.079 132 M HA 0.931 5.410 4.480 -0.001 0.000 0.277 132 M C -1.069 175.589 176.300 0.597 0.000 1.317 132 M CA -0.708 54.781 55.300 0.314 0.000 0.793 132 M CB 1.387 33.870 32.600 -0.195 0.000 1.690 132 M HN 1.188 nan 8.290 nan 0.000 0.451 133 Y N -0.828 119.628 120.300 0.260 0.000 2.457 133 Y HA 0.648 5.197 4.550 -0.001 0.000 0.322 133 Y C -2.364 173.581 175.900 0.075 0.000 1.218 133 Y CA -1.095 57.095 58.100 0.150 0.000 1.116 133 Y CB 1.677 40.181 38.460 0.074 0.000 1.335 133 Y HN 0.717 nan 8.280 nan 0.000 0.452 134 V N 5.708 125.379 119.914 -0.406 0.000 2.350 134 V HA 0.819 4.938 4.120 -0.001 0.000 0.285 134 V C 0.032 175.914 176.094 -0.354 0.000 1.014 134 V CA -0.207 61.953 62.300 -0.233 0.000 0.831 134 V CB 0.927 32.667 31.823 -0.138 0.000 1.000 134 V HN 0.901 nan 8.190 nan 0.000 0.433 135 A N 5.770 128.524 122.820 -0.111 0.000 2.293 135 A HA 0.832 5.151 4.320 -0.001 0.000 0.302 135 A C -0.328 177.229 177.584 -0.045 0.000 1.119 135 A CA -0.549 51.461 52.037 -0.045 0.000 0.823 135 A CB 0.540 19.576 19.000 0.061 0.000 1.097 135 A HN 0.757 nan 8.150 nan 0.000 0.491 136 I N 1.222 121.765 120.570 -0.046 0.000 2.472 136 I HA 0.061 4.230 4.170 -0.001 0.000 0.290 136 I C 1.433 177.526 176.117 -0.040 0.000 1.016 136 I CA 0.011 61.280 61.300 -0.051 0.000 1.348 136 I CB 1.322 39.280 38.000 -0.071 0.000 1.417 136 I HN 0.902 nan 8.210 nan 0.000 0.521 137 Q N 4.205 123.980 119.800 -0.042 0.000 1.993 137 Q HA -0.220 4.120 4.340 -0.001 0.000 0.202 137 Q C 2.231 178.219 176.000 -0.020 0.000 0.984 137 Q CA 2.002 57.794 55.803 -0.020 0.000 0.837 137 Q CB -0.273 28.458 28.738 -0.013 0.000 0.902 137 Q HN 0.897 nan 8.270 nan 0.000 0.423 138 A N 0.442 123.233 122.820 -0.048 0.000 1.997 138 A HA -0.196 4.123 4.320 -0.001 0.000 0.221 138 A C 2.331 179.906 177.584 -0.015 0.000 1.172 138 A CA 1.662 53.679 52.037 -0.034 0.000 0.645 138 A CB -0.835 18.127 19.000 -0.064 0.000 0.813 138 A HN 0.244 nan 8.150 nan 0.000 0.454 139 V N -0.215 119.684 119.914 -0.025 0.000 2.427 139 V HA -0.225 3.895 4.120 -0.001 0.000 0.248 139 V C 2.474 178.590 176.094 0.037 0.000 1.051 139 V CA 1.870 64.166 62.300 -0.007 0.000 1.048 139 V CB -0.654 31.151 31.823 -0.031 0.000 0.666 139 V HN 0.591 nan 8.190 nan 0.000 0.456 140 L N -0.681 120.562 121.223 0.034 0.000 2.156 140 L HA -0.081 4.259 4.340 -0.001 0.000 0.208 140 L C 2.595 179.518 176.870 0.089 0.000 1.095 140 L CA 1.101 55.986 54.840 0.075 0.000 0.770 140 L CB -0.562 41.512 42.059 0.026 0.000 0.914 140 L HN 0.252 nan 8.230 nan 0.000 0.439 141 S N 0.199 115.932 115.700 0.054 0.000 2.368 141 S HA -0.162 4.308 4.470 -0.001 0.000 0.225 141 S C 1.890 176.513 174.600 0.039 0.000 1.030 141 S CA 1.181 59.408 58.200 0.044 0.000 0.999 141 S CB -0.238 62.981 63.200 0.031 0.000 0.844 141 S HN 0.216 nan 8.310 nan 0.000 0.459 142 L N 0.544 121.797 121.223 0.049 0.000 2.012 142 L HA -0.108 4.232 4.340 -0.001 0.000 0.210 142 L C 2.072 178.976 176.870 0.057 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 0.023 120.303 120.300 -0.034 0.000 2.242 143 Y HA -0.146 4.404 4.550 -0.001 0.000 0.291 143 Y C 2.287 178.165 175.900 -0.037 0.000 1.137 143 Y CA 1.280 59.356 58.100 -0.040 0.000 1.181 143 Y CB -0.585 37.844 38.460 -0.052 0.000 0.989 143 Y HN 0.216 nan 8.280 nan 0.000 0.527 144 A N -0.742 121.963 122.820 -0.192 0.000 2.125 144 A HA -0.109 4.210 4.320 -0.001 0.000 0.219 144 A C 2.120 179.606 177.584 -0.163 0.000 1.156 144 A CA 1.467 53.376 52.037 -0.213 0.000 0.671 144 A CB -1.027 17.938 19.000 -0.057 0.000 0.794 144 A HN 0.483 nan 8.150 nan 0.000 0.459 145 S N -1.823 113.809 115.700 -0.114 0.000 2.622 145 S HA 0.423 4.893 4.470 -0.001 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 -0.543 62.635 63.200 -0.036 0.000 0.782 145 S HN 1.790 nan 8.310 nan 0.000 0.468 146 G N 2.389 111.085 108.800 -0.174 0.000 2.498 146 G HA2 -0.353 3.607 3.960 -0.001 0.000 0.229 146 G HA3 -0.353 3.607 3.960 -0.001 0.000 0.229 146 G C 0.349 175.194 174.900 -0.091 0.000 1.156 146 G CA 0.175 45.179 45.100 -0.161 0.000 0.680 146 G HN 0.930 nan 8.290 nan 0.000 0.512 147 R N 0.436 120.914 120.500 -0.036 0.000 2.574 147 R HA 0.667 5.006 4.340 -0.001 0.000 0.266 147 R C 1.117 177.450 176.300 0.056 0.000 1.157 147 R CA 0.599 56.702 56.100 0.006 0.000 1.187 147 R CB 0.348 30.644 30.300 -0.007 0.000 1.179 147 R HN 0.500 nan 8.270 nan 0.000 0.600 148 T N -3.826 110.739 114.554 0.018 0.000 2.975 148 T HA 0.166 4.515 4.350 -0.001 0.000 0.261 148 T C 0.021 174.681 174.700 -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 -0.021 0.000 1.127 148 T HN 0.576 nan 8.240 nan 0.000 0.514 149 T N 1.117 115.620 114.554 -0.085 0.000 2.886 149 T HA 0.750 5.099 4.350 -0.001 0.000 0.292 149 T C -0.141 174.540 174.700 -0.032 0.000 1.012 149 T CA -0.334 61.706 62.100 -0.100 0.000 0.982 149 T CB 1.833 70.580 68.868 -0.203 0.000 1.018 149 T HN 0.657 nan 8.240 nan 0.000 0.451 150 G N 1.199 109.993 108.800 -0.009 0.000 2.315 150 G HA2 0.487 4.446 3.960 -0.001 0.000 0.294 150 G HA3 0.487 4.446 3.960 -0.001 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 0.435 120.995 120.570 -0.017 0.000 2.466 151 I HA 0.654 4.823 4.170 -0.001 0.000 0.289 151 I C -0.831 175.279 176.117 -0.013 0.000 1.026 151 I CA -1.063 60.218 61.300 -0.030 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 7.882 127.788 119.914 -0.013 0.000 2.407 152 V HA 0.271 4.391 4.120 -0.001 0.000 0.278 152 V C -0.112 175.989 176.094 0.011 0.000 1.037 152 V CA -0.581 61.719 62.300 0.001 0.000 0.900 152 V CB 1.489 33.310 31.823 -0.003 0.000 0.983 152 V HN 0.570 nan 8.190 nan 0.000 0.459 153 L N 4.916 126.152 121.223 0.023 0.000 2.255 153 L HA 0.585 4.924 4.340 -0.001 0.000 0.289 153 L C -0.507 176.383 176.870 0.033 0.000 1.046 153 L CA 0.267 55.126 54.840 0.032 0.000 0.816 153 L CB 0.914 42.996 42.059 0.039 0.000 1.197 153 L HN 0.628 nan 8.230 nan 0.000 0.427 154 D N 2.896 123.326 120.400 0.050 0.000 2.308 154 D HA 0.503 5.143 4.640 -0.001 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 1.862 42.699 40.800 0.062 0.000 1.161 154 D HN 0.423 nan 8.370 nan 0.000 0.494 155 S N 1.944 117.661 115.700 0.029 0.000 2.750 155 S HA 0.682 5.152 4.470 -0.001 0.000 0.276 155 S C 0.003 174.602 174.600 -0.001 0.000 1.165 155 S CA -0.383 57.823 58.200 0.011 0.000 1.047 155 S CB 0.737 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 2.688 111.495 108.800 0.011 0.000 3.387 156 G HA2 0.264 4.223 3.960 -0.001 0.000 0.194 156 G HA3 0.264 4.223 3.960 -0.001 0.000 0.194 156 G C 0.248 175.148 174.900 0.001 0.000 1.417 156 G CA 0.122 45.224 45.100 0.003 0.000 0.777 156 G HN 0.587 nan 8.290 nan 0.000 0.721 157 D N -1.401 119.003 120.400 0.007 0.000 2.338 157 D HA 0.161 4.800 4.640 -0.001 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 -0.502 108.300 108.800 0.004 0.000 2.743 158 G HA2 0.271 4.230 3.960 -0.001 0.000 0.206 158 G HA3 0.271 4.230 3.960 -0.001 0.000 0.206 158 G C 0.085 175.106 174.900 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 -1.442 118.535 119.914 0.105 0.000 2.914 159 V HA 0.788 4.907 4.120 -0.001 0.000 0.314 159 V C -0.599 175.464 176.094 -0.051 0.000 1.084 159 V CA -0.818 61.480 62.300 -0.003 0.000 0.963 159 V CB 1.467 33.262 31.823 -0.048 0.000 1.025 159 V HN -0.076 nan 8.190 nan 0.000 0.432 160 T N 1.493 115.948 114.554 -0.165 0.000 2.885 160 T HA 0.755 5.105 4.350 -0.001 0.000 0.285 160 T C -1.039 173.515 174.700 -0.242 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 0.670 119.719 119.070 -0.035 0.000 3.008 161 H HA 0.513 5.068 4.556 -0.001 0.000 0.354 161 H C -0.982 174.323 175.328 -0.038 0.000 1.252 161 H CA -0.890 55.135 56.048 -0.039 0.000 1.117 161 H CB 1.496 31.238 29.762 -0.033 0.000 1.857 161 H HN 0.481 nan 8.280 nan 0.000 0.547 162 N N 0.593 119.365 118.700 0.120 0.000 2.448 162 N HA 0.443 5.183 4.740 -0.001 0.000 0.279 162 N C -1.688 173.821 175.510 -0.001 0.000 1.025 162 N CA -0.500 52.571 53.050 0.034 0.000 0.898 162 N CB 2.343 40.831 38.487 0.001 0.000 1.303 162 N HN 0.123 nan 8.380 nan 0.000 0.495 163 V N 3.154 123.048 119.914 -0.033 0.000 2.357 163 V HA 0.459 4.579 4.120 -0.001 0.000 0.281 163 V C -2.362 173.681 176.094 -0.085 0.000 1.015 163 V CA -1.778 60.472 62.300 -0.083 0.000 0.827 163 V CB 1.474 33.230 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 -0.663 176.586 177.300 -0.085 0.000 1.243 164 P CA 0.072 63.121 63.100 -0.085 0.000 0.768 164 P CB 0.680 32.319 31.700 -0.103 0.000 0.856 165 I N 3.896 124.444 120.570 -0.036 0.000 2.465 165 I HA 0.369 4.538 4.170 -0.001 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 -0.019 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 5.552 125.861 120.300 0.015 0.000 2.326 166 Y HA 0.289 4.839 4.550 0.000 0.000 0.331 166 Y C 0.359 176.312 175.900 0.089 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 4.263 124.207 120.200 -0.428 0.000 2.450 167 E HA -0.286 4.063 4.350 -0.001 0.000 0.244 167 E C 1.126 177.714 176.600 -0.021 0.000 1.226 167 E CA 1.578 57.845 56.400 -0.222 0.000 0.720 167 E CB -1.388 28.178 29.700 -0.224 0.000 1.254 167 E HN 1.231 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 -0.001 0.000 0.226 168 G HA3 -0.371 3.589 3.960 -0.001 0.000 0.226 168 G C -0.125 174.832 174.900 0.095 0.000 0.996 168 G CA 0.097 45.216 45.100 0.032 0.000 0.626 168 G HN 0.361 nan 8.290 nan 0.000 0.509 169 Y N 2.775 123.090 120.300 0.026 0.000 2.425 169 Y HA 0.677 5.227 4.550 -0.001 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 0.453 38.950 38.460 0.062 0.000 1.136 169 Y HN 0.680 nan 8.280 nan 0.000 0.517 170 A N 7.035 129.617 122.820 -0.396 0.000 2.511 170 A HA 0.281 4.601 4.320 -0.001 0.000 0.242 170 A C -0.533 176.600 177.584 -0.752 0.000 1.069 170 A CA -0.346 51.440 52.037 -0.419 0.000 0.763 170 A CB -0.194 18.639 19.000 -0.279 0.000 1.001 170 A HN 0.906 nan 8.150 nan 0.000 0.498 171 L N 5.910 126.825 121.223 -0.513 0.000 2.328 171 L HA 0.220 4.560 4.340 -0.001 0.000 0.280 171 L C -1.019 175.507 176.870 -0.574 0.000 1.111 171 L CA -1.539 52.976 54.840 -0.542 0.000 0.909 171 L CB 0.920 42.776 42.059 -0.339 0.000 1.277 171 L HN 0.656 nan 8.230 nan 0.000 0.433 172 P HA -0.279 nan 4.420 nan 0.000 0.219 172 P C 0.989 178.150 177.300 -0.233 0.000 1.158 172 P CA 1.806 64.774 63.100 -0.219 0.000 0.895 172 P CB -0.220 31.475 31.700 -0.009 0.000 0.792 173 H N -1.716 117.341 119.070 -0.022 0.000 2.553 173 H HA 0.464 5.020 4.556 0.000 0.000 0.269 173 H C 1.195 176.509 175.328 -0.024 0.000 1.011 173 H CA 0.829 56.870 56.048 -0.012 0.000 1.150 173 H CB -0.412 29.350 29.762 0.000 0.000 1.339 173 H HN 0.185 nan 8.280 nan 0.000 0.604 174 A N 0.976 123.545 122.820 -0.418 0.000 2.456 174 A HA 0.275 4.594 4.320 -0.001 0.000 0.237 174 A C 0.870 178.368 177.584 -0.142 0.000 1.217 174 A CA -0.484 51.428 52.037 -0.209 0.000 0.962 174 A CB 0.297 19.156 19.000 -0.235 0.000 1.079 174 A HN 0.179 nan 8.150 nan 0.000 0.536 175 I N 2.334 122.814 120.570 -0.149 0.000 2.683 175 I HA 0.065 4.234 4.170 -0.001 0.000 0.286 175 I C -0.092 176.017 176.117 -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 38.512 38.000 -0.073 0.000 1.371 175 I HN 0.258 nan 8.210 nan 0.000 0.569 176 M N 7.002 126.616 119.600 0.024 0.000 2.464 176 M HA 0.475 4.954 4.480 -0.001 0.000 0.308 176 M C -0.589 175.720 176.300 0.015 0.000 1.127 176 M CA -0.586 54.718 55.300 0.007 0.000 0.913 176 M CB 2.249 34.835 32.600 -0.023 0.000 1.689 176 M HN 0.536 nan 8.290 nan 0.000 0.445 177 R N 2.369 122.824 120.500 -0.076 0.000 2.534 177 R HA 0.730 5.069 4.340 -0.001 0.000 0.301 177 R C -2.108 174.048 176.300 -0.239 0.000 0.961 177 R CA -0.689 55.242 56.100 -0.282 0.000 0.871 177 R CB 1.673 31.812 30.300 -0.268 0.000 1.170 177 R HN 0.642 nan 8.270 nan 0.000 0.446 178 L N 4.252 125.310 121.223 -0.275 0.000 2.372 178 L HA 0.386 4.726 4.340 -0.001 0.000 0.273 178 L C -1.193 175.531 176.870 -0.244 0.000 0.989 178 L CA -0.315 54.400 54.840 -0.208 0.000 0.841 178 L CB 1.745 43.711 42.059 -0.156 0.000 1.225 178 L HN 0.640 nan 8.230 nan 0.000 0.414 179 D N 5.842 126.077 120.400 -0.274 0.000 2.767 179 D HA 0.292 4.932 4.640 -0.001 0.000 0.231 179 D C -0.687 175.510 176.300 -0.171 0.000 1.105 179 D CA 0.482 54.278 54.000 -0.339 0.000 1.024 179 D CB -0.401 40.059 40.800 -0.565 0.000 1.123 179 D HN 0.380 nan 8.370 nan 0.000 0.470 180 L N -1.678 119.474 121.223 -0.117 0.000 2.528 180 L HA 0.865 5.204 4.340 -0.001 0.000 0.267 180 L C -0.942 175.895 176.870 -0.056 0.000 0.961 180 L CA -0.953 53.843 54.840 -0.074 0.000 0.866 180 L CB 1.570 43.570 42.059 -0.098 0.000 1.248 180 L HN -0.058 nan 8.230 nan 0.000 0.404 181 A N 2.575 125.384 122.820 -0.018 0.000 3.005 181 A HA 0.829 5.148 4.320 -0.001 0.000 0.282 181 A C 0.980 178.578 177.584 0.024 0.000 1.218 181 A CA -0.127 51.909 52.037 -0.001 0.000 0.703 181 A CB 0.037 19.041 19.000 0.006 0.000 1.387 181 A HN 1.093 nan 8.150 nan 0.000 0.592 182 G N -0.513 108.307 108.800 0.034 0.000 2.462 182 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.220 182 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.220 182 G C 1.438 176.362 174.900 0.039 0.000 1.121 182 G CA 1.366 46.500 45.100 0.057 0.000 0.758 182 G HN 0.713 nan 8.290 nan 0.000 0.559 183 R N 0.416 120.921 120.500 0.007 0.000 2.062 183 R HA -0.062 4.277 4.340 -0.001 0.000 0.231 183 R C 2.200 178.498 176.300 -0.004 0.000 1.136 183 R CA 1.837 57.926 56.100 -0.018 0.000 0.948 183 R CB -0.336 29.924 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 4.452 4.640 -0.001 0.000 0.196 184 D C 1.733 178.064 176.300 0.052 0.000 0.992 184 D CA 1.070 55.080 54.000 0.016 0.000 0.833 184 D CB -0.091 40.709 40.800 -0.001 0.000 0.954 184 D HN 0.128 nan 8.370 nan 0.000 0.455 185 L N 0.318 121.577 121.223 0.060 0.000 2.201 185 L HA -0.084 4.255 4.340 -0.001 0.000 0.212 185 L C 2.265 179.203 176.870 0.113 0.000 1.105 185 L CA 1.538 56.442 54.840 0.106 0.000 0.775 185 L CB -0.768 41.365 42.059 0.124 0.000 0.913 185 L HN 0.053 nan 8.230 nan 0.000 0.440 186 T N -1.409 113.182 114.554 0.062 0.000 2.942 186 T HA -0.097 4.252 4.350 -0.001 0.000 0.265 186 T C 1.293 175.985 174.700 -0.014 0.000 1.062 186 T CA 1.181 63.287 62.100 0.009 0.000 1.139 186 T CB -0.097 68.764 68.868 -0.011 0.000 0.883 186 T HN 0.253 nan 8.240 nan 0.000 0.468 187 D N -0.027 120.385 120.400 0.020 0.000 2.234 187 D HA 0.019 4.659 4.640 -0.001 0.000 0.205 187 D C 1.438 177.768 176.300 0.049 0.000 0.962 187 D CA 0.430 54.438 54.000 0.013 0.000 0.855 187 D CB -0.169 40.642 40.800 0.019 0.000 0.951 187 D HN 0.410 nan 8.370 nan 0.000 0.500 188 Y N 1.001 121.284 120.300 -0.028 0.000 2.286 188 Y HA -0.032 4.517 4.550 -0.001 0.000 0.293 188 Y C 1.910 177.793 175.900 -0.029 0.000 1.124 188 Y CA 0.662 58.753 58.100 -0.015 0.000 1.178 188 Y CB -0.323 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 0.256 121.389 121.223 -0.148 0.000 2.042 189 L HA -0.185 4.155 4.340 -0.001 0.000 0.210 189 L C 2.323 179.036 176.870 -0.262 0.000 1.076 189 L CA 2.229 56.920 54.840 -0.248 0.000 0.749 189 L CB -1.076 40.897 42.059 -0.142 0.000 0.893 189 L HN 0.396 nan 8.230 nan 0.000 0.432 190 M N 0.325 119.793 119.600 -0.220 0.000 2.151 190 M HA -0.299 4.180 4.480 -0.001 0.000 0.256 190 M C 2.202 178.445 176.300 -0.096 0.000 1.072 190 M CA 2.774 57.943 55.300 -0.219 0.000 1.090 190 M CB -0.494 32.018 32.600 -0.148 0.000 1.294 190 M HN 0.501 nan 8.290 nan 0.000 0.415 191 K N 0.542 120.876 120.400 -0.110 0.000 2.001 191 K HA -0.093 4.226 4.320 -0.001 0.000 0.208 191 K C 1.670 178.185 176.600 -0.142 0.000 1.048 191 K CA 2.280 58.518 56.287 -0.083 0.000 0.932 191 K CB -1.612 30.843 32.500 -0.075 0.000 0.715 191 K HN 0.653 nan 8.250 nan 0.000 0.437 192 I N -1.325 119.056 120.570 -0.316 0.000 2.850 192 I HA -0.052 4.117 4.170 -0.001 0.000 0.266 192 I C 1.653 177.708 176.117 -0.103 0.000 1.257 192 I CA 0.812 61.951 61.300 -0.269 0.000 1.465 192 I CB -0.225 37.515 38.000 -0.433 0.000 1.091 192 I HN 0.094 nan 8.210 nan 0.000 0.467 193 L N 1.453 122.672 121.223 -0.008 0.000 2.357 193 L HA 0.025 4.365 4.340 -0.001 0.000 0.211 193 L C 2.640 179.765 176.870 0.425 0.000 1.075 193 L CA 2.031 57.003 54.840 0.220 0.000 0.830 193 L CB -0.520 41.624 42.059 0.141 0.000 0.996 193 L HN 0.453 nan 8.230 nan 0.000 0.467 194 T N -3.647 111.104 114.554 0.329 0.000 2.904 194 T HA -0.186 4.163 4.350 -0.001 0.000 0.267 194 T C 1.706 176.438 174.700 0.054 0.000 1.059 194 T CA 1.272 63.512 62.100 0.233 0.000 1.137 194 T CB -0.381 68.594 68.868 0.177 0.000 0.879 194 T HN 0.418 nan 8.240 nan 0.000 0.467 195 E N 0.626 120.835 120.200 0.015 0.000 2.268 195 E HA -0.107 4.243 4.350 -0.001 0.000 0.195 195 E C 2.315 178.865 176.600 -0.083 0.000 0.995 195 E CA 0.251 56.623 56.400 -0.047 0.000 0.836 195 E CB -0.046 29.614 29.700 -0.066 0.000 0.763 195 E HN 0.207 nan 8.360 nan 0.000 0.491 196 R N 0.229 120.683 120.500 -0.076 0.000 2.339 196 R HA -0.041 4.299 4.340 -0.001 0.000 0.199 196 R C 0.212 176.280 176.300 -0.386 0.000 1.018 196 R CA 0.958 56.960 56.100 -0.164 0.000 1.036 196 R CB -0.239 30.033 30.300 -0.045 0.000 0.899 196 R HN 0.286 nan 8.270 nan 0.000 0.473 197 G N 0.447 109.043 108.800 -0.339 0.000 2.683 197 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.234 197 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.234 197 G C -0.962 173.612 174.900 -0.543 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 -0.811 119.422 120.300 -0.113 0.000 2.715 198 Y HA 0.837 5.386 4.550 -0.001 0.000 0.331 198 Y C 0.302 175.994 175.900 -0.347 0.000 1.197 198 Y CA -1.305 56.641 58.100 -0.257 0.000 1.079 198 Y CB 1.957 40.206 38.460 -0.352 0.000 1.298 198 Y HN 0.338 nan 8.280 nan 0.000 0.477 199 S N 0.785 116.244 115.700 -0.401 0.000 2.720 199 S HA 0.589 5.058 4.470 -0.001 0.000 0.278 199 S C -1.996 172.207 174.600 -0.662 0.000 1.172 199 S CA -0.512 57.446 58.200 -0.402 0.000 1.019 199 S CB -0.033 63.062 63.200 -0.175 0.000 1.049 199 S HN 0.387 nan 8.310 nan 0.000 0.483 200 F N 4.419 124.381 119.950 0.019 0.000 2.307 200 F HA 0.303 4.830 4.527 -0.001 0.000 0.369 200 F C 1.167 176.968 175.800 0.000 0.000 1.076 200 F CA -0.659 57.338 58.000 -0.005 0.000 1.149 200 F CB 0.657 39.645 39.000 -0.020 0.000 1.410 200 F HN 0.415 nan 8.300 nan 0.000 0.481 201 V N -1.525 118.427 119.914 0.063 0.000 2.484 201 V HA 0.091 4.210 4.120 -0.001 0.000 0.236 201 V C 1.143 177.265 176.094 0.047 0.000 1.062 201 V CA 0.684 63.006 62.300 0.037 0.000 1.081 201 V CB -0.908 30.911 31.823 -0.007 0.000 0.751 201 V HN 0.536 nan 8.190 nan 0.000 0.484 202 T N -2.257 112.321 114.554 0.041 0.000 2.788 202 T HA 0.158 4.507 4.350 -0.001 0.000 0.287 202 T C 1.112 175.842 174.700 0.050 0.000 1.007 202 T CA 0.638 62.760 62.100 0.037 0.000 1.005 202 T CB 1.018 69.902 68.868 0.026 0.000 1.012 202 T HN 0.298 nan 8.240 nan 0.000 0.530 203 T N -0.149 114.426 114.554 0.036 0.000 2.962 203 T HA 0.044 4.393 4.350 -0.001 0.000 0.270 203 T C 1.940 176.662 174.700 0.038 0.000 1.088 203 T CA 1.032 63.152 62.100 0.034 0.000 1.127 203 T CB -0.988 67.892 68.868 0.020 0.000 0.883 203 T HN 0.766 nan 8.240 nan 0.000 0.493 204 A N 0.458 123.302 122.820 0.040 0.000 2.206 204 A HA 0.089 4.408 4.320 -0.001 0.000 0.211 204 A C 2.116 179.743 177.584 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 -0.141 120.118 120.200 0.099 0.000 2.110 205 E HA -0.053 4.296 4.350 -0.001 0.000 0.193 205 E C 2.033 178.729 176.600 0.160 0.000 0.950 205 E CA 0.889 57.401 56.400 0.188 0.000 0.840 205 E CB -0.558 29.276 29.700 0.223 0.000 0.809 205 E HN 0.565 nan 8.360 nan 0.000 0.465 206 R N 2.218 122.782 120.500 0.106 0.000 2.136 206 R HA -0.232 4.107 4.340 -0.001 0.000 0.242 206 R C 2.071 178.346 176.300 -0.042 0.000 1.131 206 R CA 2.435 58.549 56.100 0.023 0.000 0.937 206 R CB -0.650 29.669 30.300 0.032 0.000 0.863 206 R HN 0.202 nan 8.270 nan 0.000 0.435 207 E N -0.468 119.726 120.200 -0.011 0.000 2.085 207 E HA -0.178 4.171 4.350 -0.001 0.000 0.194 207 E C 1.976 178.551 176.600 -0.043 0.000 0.994 207 E CA 1.572 57.961 56.400 -0.018 0.000 0.801 207 E CB -0.233 29.471 29.700 0.007 0.000 0.743 207 E HN 0.564 nan 8.360 nan 0.000 0.453 208 I N 0.095 120.641 120.570 -0.041 0.000 3.001 208 I HA -0.133 4.036 4.170 -0.001 0.000 0.268 208 I C 2.000 177.988 176.117 -0.216 0.000 1.267 208 I CA 0.194 61.451 61.300 -0.070 0.000 1.472 208 I CB 0.198 38.210 38.000 0.020 0.000 1.089 208 I HN 0.098 nan 8.210 nan 0.000 0.468 209 V N 1.071 120.814 119.914 -0.285 0.000 2.490 209 V HA -0.268 3.852 4.120 -0.001 0.000 0.250 209 V C 2.565 178.503 176.094 -0.259 0.000 1.061 209 V CA 2.021 64.073 62.300 -0.413 0.000 1.064 209 V CB -0.579 30.904 31.823 -0.567 0.000 0.670 209 V HN 0.484 nan 8.190 nan 0.000 0.461 210 R N -0.364 120.038 120.500 -0.164 0.000 2.092 210 R HA -0.168 4.171 4.340 -0.001 0.000 0.231 210 R C 2.144 178.401 176.300 -0.073 0.000 1.119 210 R CA 1.833 57.881 56.100 -0.088 0.000 0.970 210 R CB -0.462 29.808 30.300 -0.050 0.000 0.864 210 R HN 0.650 nan 8.270 nan 0.000 0.440 211 D N 0.143 120.486 120.400 -0.094 0.000 2.277 211 D HA -0.075 4.565 4.640 -0.001 0.000 0.208 211 D C 1.844 178.068 176.300 -0.127 0.000 0.962 211 D CA 0.522 54.490 54.000 -0.053 0.000 0.865 211 D CB 0.182 40.990 40.800 0.013 0.000 0.939 211 D HN 0.309 nan 8.370 nan 0.000 0.510 212 I N 0.737 121.120 120.570 -0.311 0.000 2.162 212 I HA -0.213 3.956 4.170 -0.001 0.000 0.238 212 I C 2.694 178.741 176.117 -0.115 0.000 1.076 212 I CA 0.741 61.819 61.300 -0.370 0.000 1.353 212 I CB -0.237 37.472 38.000 -0.485 0.000 1.063 212 I HN -0.071 nan 8.210 nan 0.000 0.408 213 K N 1.196 121.553 120.400 -0.072 0.000 2.034 213 K HA -0.286 4.034 4.320 -0.001 0.000 0.214 213 K C 1.939 178.628 176.600 0.148 0.000 1.051 213 K CA 2.182 58.504 56.287 0.059 0.000 0.931 213 K CB -0.121 32.419 32.500 0.066 0.000 0.715 213 K HN 0.352 nan 8.250 nan 0.000 0.446 214 E N 0.153 120.405 120.200 0.085 0.000 2.031 214 E HA -0.183 4.167 4.350 -0.001 0.000 0.193 214 E C 2.203 178.872 176.600 0.115 0.000 0.994 214 E CA 1.516 57.964 56.400 0.080 0.000 0.800 214 E CB 0.021 29.737 29.700 0.027 0.000 0.752 214 E HN 0.318 nan 8.360 nan 0.000 0.447 215 K N 0.355 120.822 120.400 0.111 0.000 2.025 215 K HA -0.048 4.271 4.320 -0.001 0.000 0.207 215 K C 2.142 178.859 176.600 0.194 0.000 1.049 215 K CA 0.968 57.344 56.287 0.150 0.000 0.933 215 K CB 0.029 32.638 32.500 0.181 0.000 0.714 215 K HN 0.123 nan 8.250 nan 0.000 0.438 216 L N 0.251 121.572 121.223 0.164 0.000 2.513 216 L HA 0.103 4.443 4.340 -0.001 0.000 0.222 216 L C 0.847 177.835 176.870 0.197 0.000 1.096 216 L CA -0.422 54.502 54.840 0.139 0.000 0.857 216 L CB 0.272 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 0.611 120.078 119.300 0.279 0.000 2.644 217 C HA 0.268 4.728 4.460 -0.001 0.000 0.417 217 C C -0.009 175.382 174.990 0.669 0.000 1.304 217 C CA -0.131 59.109 59.018 0.371 0.000 2.035 217 C CB -0.394 27.506 27.740 0.268 0.000 2.673 217 C HN 0.139 nan 8.230 nan 0.000 0.602 218 Y N 0.622 121.050 120.300 0.214 0.000 2.536 218 Y HA 0.584 5.134 4.550 -0.001 0.000 0.347 218 Y C -0.064 175.988 175.900 0.255 0.000 1.000 218 Y CA -1.124 57.113 58.100 0.229 0.000 1.051 218 Y CB 1.483 40.077 38.460 0.224 0.000 1.259 218 Y HN 0.313 nan 8.280 nan 0.000 0.468 219 V N 2.721 122.771 119.914 0.227 0.000 2.349 219 V HA 0.670 4.789 4.120 -0.001 0.000 0.284 219 V C -0.086 175.831 176.094 -0.294 0.000 1.014 219 V CA -1.059 61.327 62.300 0.144 0.000 0.826 219 V CB 0.865 32.813 31.823 0.209 0.000 1.009 219 V HN 0.865 nan 8.190 nan 0.000 0.431 220 A N 6.048 128.384 122.820 -0.807 0.000 2.354 220 A HA 0.806 5.125 4.320 -0.001 0.000 0.269 220 A C -0.141 176.741 177.584 -1.171 0.000 1.109 220 A CA -0.428 51.072 52.037 -0.894 0.000 0.800 220 A CB 0.449 18.960 19.000 -0.814 0.000 1.045 220 A HN 0.977 nan 8.150 nan 0.000 0.489 221 L N -0.104 120.754 121.223 -0.608 0.000 2.292 221 L HA 0.649 4.989 4.340 -0.001 0.000 0.284 221 L C -0.031 176.619 176.870 -0.366 0.000 1.065 221 L CA -0.579 53.990 54.840 -0.452 0.000 0.806 221 L CB 0.602 42.491 42.059 -0.283 0.000 1.175 221 L HN 0.725 nan 8.230 nan 0.000 0.431 222 D N 1.781 122.006 120.400 -0.292 0.000 3.133 222 D HA -0.258 4.381 4.640 -0.001 0.000 0.239 222 D C 0.137 176.349 176.300 -0.147 0.000 1.136 222 D CA 0.558 54.456 54.000 -0.170 0.000 0.898 222 D CB -0.644 40.077 40.800 -0.132 0.000 0.959 222 D HN 0.604 nan 8.370 nan 0.000 0.415 223 F N 0.701 120.546 119.950 -0.174 0.000 2.502 223 F HA 0.035 4.561 4.527 -0.001 0.000 0.298 223 F C 2.244 178.001 175.800 -0.072 0.000 1.111 223 F CA 1.362 59.257 58.000 -0.175 0.000 1.445 223 F CB -0.080 38.885 39.000 -0.058 0.000 1.081 223 F HN 0.504 nan 8.300 nan 0.000 0.558 224 E N 0.369 120.639 120.200 0.117 0.000 2.001 224 E HA -0.205 4.144 4.350 -0.001 0.000 0.195 224 E C 0.819 177.453 176.600 0.058 0.000 1.002 224 E CA 1.258 57.707 56.400 0.082 0.000 0.819 224 E CB -0.287 29.436 29.700 0.038 0.000 0.769 224 E HN 0.195 nan 8.360 nan 0.000 0.454 225 N N 0.814 119.521 118.700 0.012 0.000 2.597 225 N HA -0.012 4.728 4.740 -0.001 0.000 0.269 225 N C 0.081 175.576 175.510 -0.024 0.000 1.204 225 N CA 0.179 53.230 53.050 0.003 0.000 0.947 225 N CB 0.907 39.386 38.487 -0.012 0.000 1.258 225 N HN 0.244 nan 8.380 nan 0.000 0.508 226 E N -0.138 120.043 120.200 -0.032 0.000 2.414 226 E HA 0.209 4.559 4.350 -0.001 0.000 0.208 226 E C 1.685 178.365 176.600 0.133 0.000 0.820 226 E CA 0.282 56.605 56.400 -0.128 0.000 1.143 226 E CB 0.256 29.648 29.700 -0.512 0.000 1.150 226 E HN 0.025 nan 8.360 nan 0.000 0.540 227 M N 0.512 120.266 119.600 0.256 0.000 2.099 227 M HA 0.054 4.534 4.480 -0.001 0.000 0.262 227 M C 2.251 178.660 176.300 0.181 0.000 1.067 227 M CA 1.673 57.174 55.300 0.336 0.000 1.124 227 M CB -1.250 31.507 32.600 0.261 0.000 1.353 227 M HN 0.235 nan 8.290 nan 0.000 0.410 228 A N 0.485 123.373 122.820 0.114 0.000 1.917 228 A HA -0.188 4.132 4.320 -0.001 0.000 0.219 228 A C 2.291 179.916 177.584 0.070 0.000 1.182 228 A CA 2.628 54.708 52.037 0.072 0.000 0.633 228 A CB -1.328 17.700 19.000 0.047 0.000 0.819 228 A HN 0.574 nan 8.150 nan 0.000 0.448 229 T N 0.416 115.014 114.554 0.073 0.000 2.746 229 T HA -0.028 4.321 4.350 -0.001 0.000 0.267 229 T C 2.154 176.911 174.700 0.096 0.000 1.039 229 T CA 1.594 63.735 62.100 0.069 0.000 1.142 229 T CB -0.606 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 1.800 124.711 122.820 0.151 0.000 1.917 230 A HA 0.071 4.390 4.320 -0.001 0.000 0.219 230 A C 2.712 180.347 177.584 0.085 0.000 1.182 230 A CA 2.011 54.137 52.037 0.149 0.000 0.633 230 A CB -1.245 17.871 19.000 0.194 0.000 0.819 230 A HN 0.564 nan 8.150 nan 0.000 0.448 231 A N -0.640 122.224 122.820 0.073 0.000 1.877 231 A HA -0.055 4.264 4.320 -0.001 0.000 0.216 231 A C 2.386 179.991 177.584 0.035 0.000 1.186 231 A CA 1.973 54.037 52.037 0.046 0.000 0.620 231 A CB -0.905 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 -0.132 115.590 115.700 0.037 0.000 2.442 232 S HA -0.004 4.466 4.470 -0.001 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 1.932 117.654 115.700 0.037 0.000 3.310 233 S HA -0.120 4.349 4.470 -0.001 0.000 0.431 233 S C 0.414 175.033 174.600 0.031 0.000 0.807 233 S CA 0.249 58.470 58.200 0.036 0.000 1.358 233 S CB -0.911 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 1.688 117.411 115.700 0.039 0.000 2.671 234 S HA 0.645 5.114 4.470 -0.001 0.000 0.272 234 S C 0.854 175.474 174.600 0.034 0.000 1.174 234 S CA -0.263 57.957 58.200 0.035 0.000 1.004 234 S CB 1.117 64.341 63.200 0.039 0.000 1.077 234 S HN 1.166 nan 8.310 nan 0.000 0.553 235 S N 0.494 116.212 115.700 0.030 0.000 3.456 235 S HA 0.188 4.657 4.470 -0.001 0.000 0.229 235 S C 0.978 175.596 174.600 0.030 0.000 1.416 235 S CA -0.387 57.830 58.200 0.027 0.000 1.197 235 S CB -1.288 61.926 63.200 0.023 0.000 1.201 235 S HN 0.746 nan 8.310 nan 0.000 0.479 236 L N -2.119 119.128 121.223 0.040 0.000 2.354 236 L HA 0.393 4.732 4.340 -0.001 0.000 0.212 236 L C 0.742 177.628 176.870 0.027 0.000 1.091 236 L CA -0.061 54.807 54.840 0.047 0.000 0.828 236 L CB -0.441 41.673 42.059 0.092 0.000 0.973 236 L HN 0.113 nan 8.230 nan 0.000 0.461 237 E N 2.252 122.469 120.200 0.027 0.000 2.459 237 E HA 0.028 4.378 4.350 -0.001 0.000 0.264 237 E C -0.654 175.951 176.600 0.008 0.000 1.055 237 E CA 0.648 57.059 56.400 0.018 0.000 0.957 237 E CB 0.636 30.351 29.700 0.026 0.000 0.952 237 E HN 0.078 nan 8.360 nan 0.000 0.448 238 K N 0.712 121.119 120.400 0.012 0.000 2.656 238 K HA 0.199 4.518 4.320 -0.001 0.000 0.253 238 K C -1.319 175.311 176.600 0.051 0.000 1.002 238 K CA -0.153 56.145 56.287 0.019 0.000 0.880 238 K CB 1.603 34.096 32.500 -0.011 0.000 1.232 238 K HN 0.223 nan 8.250 nan 0.000 0.456 239 S N 2.984 118.719 115.700 0.058 0.000 2.475 239 S HA 0.365 4.835 4.470 -0.001 0.000 0.281 239 S C -1.340 173.322 174.600 0.103 0.000 1.198 239 S CA -0.414 57.834 58.200 0.080 0.000 1.063 239 S CB 0.168 63.402 63.200 0.057 0.000 0.972 239 S HN 0.452 nan 8.310 nan 0.000 0.486 240 Y N 3.068 123.361 120.300 -0.012 0.000 2.360 240 Y HA 0.418 4.967 4.550 -0.001 0.000 0.337 240 Y C -0.015 175.875 175.900 -0.016 0.000 1.039 240 Y CA -0.901 57.191 58.100 -0.012 0.000 1.109 240 Y CB 0.916 39.365 38.460 -0.018 0.000 1.201 240 Y HN 0.628 nan 8.280 nan 0.000 0.458 241 E N 5.568 125.595 120.200 -0.288 0.000 2.167 241 E HA 0.289 4.639 4.350 -0.001 0.000 0.284 241 E C -0.933 175.575 176.600 -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 30.325 29.700 -0.158 0.000 1.080 241 E HN 0.781 nan 8.360 nan 0.000 0.397 242 L N 5.987 127.248 121.223 0.064 0.000 2.416 242 L HA 0.103 4.442 4.340 -0.001 0.000 0.212 242 L C -1.440 175.476 176.870 0.076 0.000 1.200 242 L CA -0.612 54.321 54.840 0.155 0.000 0.841 242 L CB -0.126 42.003 42.059 0.118 0.000 1.299 242 L HN 0.637 nan 8.230 nan 0.000 0.538 243 P HA -0.121 nan 4.420 nan 0.000 0.217 243 P C -0.538 176.773 177.300 0.018 0.000 1.148 243 P CA 1.267 64.394 63.100 0.046 0.000 0.828 243 P CB -0.135 31.595 31.700 0.050 0.000 0.783 244 D N -2.227 118.184 120.400 0.018 0.000 2.541 244 D HA 0.103 4.742 4.640 -0.001 0.000 0.276 244 D C 1.642 177.941 176.300 -0.002 0.000 1.190 244 D CA -0.206 53.798 54.000 0.006 0.000 1.095 244 D CB -0.142 40.663 40.800 0.008 0.000 1.173 244 D HN -0.034 nan 8.370 nan 0.000 0.604 245 G N -0.884 107.914 108.800 -0.004 0.000 2.414 245 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.215 245 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.215 245 G C 1.039 175.938 174.900 -0.001 0.000 1.188 245 G CA 0.190 45.286 45.100 -0.007 0.000 0.783 245 G HN 0.500 nan 8.290 nan 0.000 0.537 246 Q N 1.300 121.103 119.800 0.005 0.000 2.621 246 Q HA -0.100 4.240 4.340 -0.001 0.000 0.323 246 Q C 0.571 176.580 176.000 0.014 0.000 1.097 246 Q CA 0.226 56.034 55.803 0.009 0.000 1.177 246 Q CB -1.059 27.680 28.738 0.002 0.000 1.314 246 Q HN 0.419 nan 8.270 nan 0.000 0.348 247 V N 1.304 121.228 119.914 0.018 0.000 2.409 247 V HA 0.187 4.306 4.120 -0.001 0.000 0.270 247 V C 0.616 176.732 176.094 0.036 0.000 1.019 247 V CA -0.293 62.024 62.300 0.027 0.000 1.066 247 V CB 0.093 31.928 31.823 0.021 0.000 1.021 247 V HN 0.419 nan 8.190 nan 0.000 0.476 248 I N 4.662 125.244 120.570 0.020 0.000 2.440 248 I HA 0.505 4.674 4.170 -0.001 0.000 0.294 248 I C 0.532 176.671 176.117 0.037 0.000 0.995 248 I CA 0.288 61.544 61.300 -0.074 0.000 1.306 248 I CB 1.798 39.642 38.000 -0.261 0.000 1.407 248 I HN 0.835 nan 8.210 nan 0.000 0.501 249 T N 7.160 121.795 114.554 0.135 0.000 2.823 249 T HA 0.664 5.013 4.350 -0.001 0.000 0.279 249 T C -0.795 174.001 174.700 0.160 0.000 0.998 249 T CA -0.419 61.763 62.100 0.137 0.000 0.994 249 T CB 0.552 69.497 68.868 0.129 0.000 0.960 249 T HN 0.330 nan 8.240 nan 0.000 0.448 250 I N 4.314 124.934 120.570 0.083 0.000 2.497 250 I HA 0.434 4.604 4.170 -0.001 0.000 0.284 250 I C 0.841 176.964 176.117 0.010 0.000 1.060 250 I CA -0.274 61.053 61.300 0.046 0.000 1.071 250 I CB 1.862 39.865 38.000 0.004 0.000 1.216 250 I HN 0.822 nan 8.210 nan 0.000 0.442 251 G N 3.904 112.702 108.800 -0.003 0.000 2.724 251 G HA2 -0.020 3.940 3.960 -0.001 0.000 0.217 251 G HA3 -0.020 3.940 3.960 -0.001 0.000 0.217 251 G C 0.905 175.774 174.900 -0.051 0.000 1.251 251 G CA 0.347 45.441 45.100 -0.011 0.000 0.867 251 G HN 0.551 nan 8.290 nan 0.000 0.590 252 N N 1.318 119.951 118.700 -0.112 0.000 2.176 252 N HA -0.020 4.720 4.740 -0.001 0.000 0.187 252 N C 1.961 177.107 175.510 -0.607 0.000 1.043 252 N CA 1.091 53.964 53.050 -0.296 0.000 0.851 252 N CB -0.236 38.149 38.487 -0.170 0.000 1.018 252 N HN 0.279 nan 8.380 nan 0.000 0.436 253 E N 2.207 122.184 120.200 -0.372 0.000 2.253 253 E HA -0.336 4.014 4.350 -0.001 0.000 0.202 253 E C 1.622 178.082 176.600 -0.233 0.000 1.014 253 E CA 1.026 57.244 56.400 -0.304 0.000 0.823 253 E CB -0.586 29.006 29.700 -0.182 0.000 0.736 253 E HN 0.411 nan 8.360 nan 0.000 0.478 254 R N 0.655 121.040 120.500 -0.192 0.000 2.196 254 R HA -0.227 4.113 4.340 -0.001 0.000 0.259 254 R C 2.126 178.483 176.300 0.095 0.000 1.154 254 R CA 2.539 58.604 56.100 -0.058 0.000 0.976 254 R CB -0.365 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 -2.211 117.842 119.950 0.173 0.000 2.724 255 F HA 0.369 4.896 4.527 -0.001 0.000 0.306 255 F C 1.478 177.370 175.800 0.153 0.000 1.100 255 F CA -0.580 57.613 58.000 0.321 0.000 1.255 255 F CB -0.203 39.135 39.000 0.563 0.000 1.072 255 F HN -0.231 nan 8.300 nan 0.000 0.589 256 R N 0.043 120.499 120.500 -0.073 0.000 2.189 256 R HA -0.088 4.251 4.340 -0.001 0.000 0.223 256 R C 2.166 178.648 176.300 0.304 0.000 1.092 256 R CA 1.209 57.372 56.100 0.105 0.000 0.989 256 R CB -1.070 29.212 30.300 -0.031 0.000 0.876 256 R HN 0.537 nan 8.270 nan 0.000 0.457 257 C N 1.433 120.846 119.300 0.189 0.000 2.508 257 C HA 0.044 4.504 4.460 -0.001 0.000 0.280 257 C C -0.606 174.375 174.990 -0.014 0.000 1.262 257 C CA 0.493 59.645 59.018 0.223 0.000 1.706 257 C CB -0.830 26.957 27.740 0.077 0.000 2.078 257 C HN 0.213 nan 8.230 nan 0.000 0.480 258 P HA -0.054 nan 4.420 nan 0.000 0.225 258 P C 1.263 178.515 177.300 -0.081 0.000 1.156 258 P CA 1.147 64.096 63.100 -0.253 0.000 0.787 258 P CB -0.286 31.198 31.700 -0.359 0.000 0.802 259 E N -0.716 119.323 120.200 -0.267 0.000 2.331 259 E HA -0.143 4.207 4.350 -0.001 0.000 0.199 259 E C 1.091 177.264 176.600 -0.712 0.000 1.008 259 E CA 1.117 57.133 56.400 -0.639 0.000 0.843 259 E CB -0.252 28.716 29.700 -1.221 0.000 0.761 259 E HN 0.207 nan 8.360 nan 0.000 0.507 260 T N 0.835 115.024 114.554 -0.609 0.000 2.821 260 T HA -0.126 4.224 4.350 -0.001 0.000 0.267 260 T C 1.777 176.200 174.700 -0.461 0.000 1.046 260 T CA 0.752 62.467 62.100 -0.642 0.000 1.139 260 T CB -0.119 68.457 68.868 -0.487 0.000 0.871 260 T HN 0.200 nan 8.240 nan 0.000 0.454 261 L N -0.282 120.689 121.223 -0.420 0.000 2.187 261 L HA -0.070 4.269 4.340 -0.001 0.000 0.213 261 L C 1.960 178.466 176.870 -0.608 0.000 1.100 261 L CA 1.283 55.826 54.840 -0.495 0.000 0.765 261 L CB -0.491 41.218 42.059 -0.584 0.000 0.904 261 L HN 0.259 nan 8.230 nan 0.000 0.437 262 F N -1.056 118.841 119.950 -0.088 0.000 2.582 262 F HA 0.069 4.596 4.527 -0.001 0.000 0.290 262 F C 0.834 176.602 175.800 -0.053 0.000 1.115 262 F CA -0.041 57.973 58.000 0.024 0.000 1.445 262 F CB 0.068 39.072 39.000 0.008 0.000 1.126 262 F HN -0.031 nan 8.300 nan 0.000 0.574 263 Q N 0.076 119.784 119.800 -0.155 0.000 2.454 263 Q HA 0.277 4.616 4.340 -0.001 0.000 0.255 263 Q C -2.151 173.674 176.000 -0.292 0.000 1.034 263 Q CA -1.593 54.071 55.803 -0.232 0.000 0.736 263 Q CB 1.612 30.096 28.738 -0.423 0.000 1.210 263 Q HN -0.079 nan 8.270 nan 0.000 0.500 264 P HA -0.132 nan 4.420 nan 0.000 0.229 264 P C 0.759 178.023 177.300 -0.059 0.000 1.160 264 P CA 0.790 63.811 63.100 -0.131 0.000 0.777 264 P CB 0.417 32.058 31.700 -0.098 0.000 0.814 265 S N -1.523 114.181 115.700 0.007 0.000 2.440 265 S HA -0.166 4.304 4.470 -0.001 0.000 0.238 265 S C 1.567 176.262 174.600 0.158 0.000 1.010 265 S CA 0.928 59.175 58.200 0.078 0.000 0.972 265 S CB -1.572 61.689 63.200 0.102 0.000 0.774 265 S HN -0.021 nan 8.310 nan 0.000 0.501 266 F N 2.354 122.220 119.950 -0.140 0.000 2.333 266 F HA 0.191 4.717 4.527 -0.001 0.000 0.300 266 F C 1.642 177.301 175.800 -0.235 0.000 1.083 266 F CA -0.241 57.639 58.000 -0.200 0.000 1.395 266 F CB -0.489 38.270 39.000 -0.401 0.000 1.056 266 F HN 0.387 nan 8.300 nan 0.000 0.529 267 I N -4.208 116.345 120.570 -0.029 0.000 3.658 267 I HA 0.545 4.714 4.170 -0.001 0.000 0.328 267 I C 1.162 177.272 176.117 -0.011 0.000 1.567 267 I CA 0.095 61.365 61.300 -0.050 0.000 1.078 267 I CB 0.221 38.140 38.000 -0.134 0.000 1.267 267 I HN 0.027 nan 8.210 nan 0.000 0.495 268 G N 1.830 110.634 108.800 0.006 0.000 2.203 268 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.263 268 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.263 268 G C 0.102 174.997 174.900 -0.010 0.000 1.012 268 G CA 0.406 45.508 45.100 0.004 0.000 0.749 268 G HN 0.498 nan 8.290 nan 0.000 0.512 269 M N -0.105 119.482 119.600 -0.022 0.000 2.209 269 M HA 0.303 4.782 4.480 -0.001 0.000 0.355 269 M C 0.875 177.160 176.300 -0.025 0.000 1.171 269 M CA -0.508 54.772 55.300 -0.034 0.000 1.069 269 M CB 1.177 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 0.906 121.092 120.200 -0.023 0.000 2.474 270 E HA 0.034 4.383 4.350 -0.001 0.000 0.194 270 E C 0.660 177.246 176.600 -0.024 0.000 1.041 270 E CA 0.120 56.510 56.400 -0.017 0.000 0.874 270 E CB 0.212 29.905 29.700 -0.012 0.000 0.914 270 E HN 0.745 nan 8.360 nan 0.000 0.498 271 S N 0.554 116.231 115.700 -0.038 0.000 2.580 271 S HA 0.366 4.835 4.470 -0.001 0.000 0.266 271 S C 0.616 175.188 174.600 -0.047 0.000 1.354 271 S CA -0.288 57.883 58.200 -0.047 0.000 1.008 271 S CB 1.338 64.497 63.200 -0.068 0.000 0.898 271 S HN 0.132 nan 8.310 nan 0.000 0.555 272 A N 1.395 124.184 122.820 -0.051 0.000 2.310 272 A HA 0.665 4.984 4.320 -0.001 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 -0.582 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 -1.364 107.370 108.800 -0.111 0.000 2.471 273 G HA2 0.468 4.428 3.960 -0.001 0.000 0.332 273 G HA3 0.468 4.428 3.960 -0.001 0.000 0.332 273 G C 0.660 175.466 174.900 -0.156 0.000 1.176 273 G CA -0.489 44.552 45.100 -0.100 0.000 0.949 273 G HN 0.506 nan 8.290 nan 0.000 0.488 274 I N 0.745 121.261 120.570 -0.091 0.000 2.242 274 I HA -0.385 3.785 4.170 -0.001 0.000 0.242 274 I C 2.812 178.960 176.117 0.052 0.000 0.998 274 I CA 2.548 63.827 61.300 -0.035 0.000 1.283 274 I CB -0.275 37.645 38.000 -0.132 0.000 0.985 274 I HN 0.774 nan 8.210 nan 0.000 0.415 275 H N -0.563 118.628 119.070 0.202 0.000 2.395 275 H HA -0.016 4.539 4.556 -0.001 0.000 0.299 275 H C 1.890 177.316 175.328 0.164 0.000 1.070 275 H CA 1.506 57.680 56.048 0.210 0.000 1.356 275 H CB -0.760 29.151 29.762 0.248 0.000 1.401 275 H HN 0.509 nan 8.280 nan 0.000 0.524 276 E N 0.398 120.183 120.200 -0.691 0.000 2.107 276 E HA -0.071 4.278 4.350 -0.001 0.000 0.191 276 E C 1.952 178.529 176.600 -0.038 0.000 0.982 276 E CA 1.290 57.518 56.400 -0.286 0.000 0.809 276 E CB 0.167 29.675 29.700 -0.320 0.000 0.756 276 E HN 0.447 nan 8.360 nan 0.000 0.459 277 T N 0.233 114.735 114.554 -0.085 0.000 2.857 277 T HA -0.094 4.255 4.350 -0.001 0.000 0.266 277 T C 1.922 176.631 174.700 0.016 0.000 1.048 277 T CA 1.373 63.458 62.100 -0.026 0.000 1.139 277 T CB -0.230 68.603 68.868 -0.059 0.000 0.874 277 T HN 0.149 nan 8.240 nan 0.000 0.455 278 T N 0.963 115.543 114.554 0.044 0.000 2.665 278 T HA -0.164 4.186 4.350 -0.001 0.000 0.268 278 T C 1.566 176.293 174.700 0.045 0.000 1.035 278 T CA 1.541 63.674 62.100 0.054 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 1.985 122.285 120.300 0.000 0.000 2.163 279 Y HA -0.107 4.443 4.550 -0.001 0.000 0.288 279 Y C 2.143 178.036 175.900 -0.010 0.000 1.136 279 Y CA 1.523 59.636 58.100 0.022 0.000 1.147 279 Y CB -0.545 37.964 38.460 0.081 0.000 0.987 279 Y HN 0.262 nan 8.280 nan 0.000 0.509 280 N N -0.947 117.813 118.700 0.100 0.000 2.223 280 N HA -0.188 4.551 4.740 -0.001 0.000 0.185 280 N C 1.997 177.450 175.510 -0.095 0.000 1.016 280 N CA 1.011 54.063 53.050 0.002 0.000 0.863 280 N CB -0.259 38.266 38.487 0.063 0.000 0.983 280 N HN 0.202 nan 8.380 nan 0.000 0.429 281 S N 0.638 116.285 115.700 -0.088 0.000 2.359 281 S HA -0.041 4.428 4.470 -0.001 0.000 0.224 281 S C 1.824 176.332 174.600 -0.154 0.000 1.035 281 S CA 0.895 59.034 58.200 -0.101 0.000 1.018 281 S CB -0.138 63.010 63.200 -0.087 0.000 0.876 281 S HN 0.224 nan 8.310 nan 0.000 0.448 282 I N 0.311 120.737 120.570 -0.239 0.000 2.202 282 I HA -0.123 4.047 4.170 -0.001 0.000 0.242 282 I C 1.836 177.767 176.117 -0.311 0.000 1.091 282 I CA 1.048 62.148 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 -0.382 0.000 2.691 283 M HA -0.028 4.451 4.480 -0.001 0.000 0.227 283 M C 1.493 177.723 176.300 -0.117 0.000 1.120 283 M CA 1.091 56.240 55.300 -0.251 0.000 1.034 283 M CB -0.378 32.042 32.600 -0.299 0.000 1.675 283 M HN -0.036 nan 8.290 nan 0.000 0.514 284 K N -1.664 118.679 120.400 -0.095 0.000 2.353 284 K HA 0.186 4.506 4.320 -0.001 0.000 0.195 284 K C -0.078 176.533 176.600 0.019 0.000 1.031 284 K CA -0.023 56.250 56.287 -0.023 0.000 1.079 284 K CB 0.476 32.971 32.500 -0.009 0.000 0.857 284 K HN 0.285 nan 8.250 nan 0.000 0.535 285 C N 1.202 120.488 119.300 -0.023 0.000 2.325 285 C HA 0.189 4.649 4.460 -0.001 0.000 0.370 285 C C 0.408 175.394 174.990 -0.007 0.000 1.217 285 C CA -0.980 58.041 59.018 0.005 0.000 2.254 285 C CB 1.044 28.758 27.740 -0.042 0.000 2.282 285 C HN 0.433 nan 8.230 nan 0.000 0.564 286 D N 0.120 120.515 120.400 -0.008 0.000 2.423 286 D HA 0.064 4.703 4.640 -0.001 0.000 0.238 286 D C 0.859 177.140 176.300 -0.031 0.000 1.142 286 D CA -0.055 53.925 54.000 -0.033 0.000 0.884 286 D CB 0.488 41.248 40.800 -0.068 0.000 1.199 286 D HN 0.317 nan 8.370 nan 0.000 0.438 287 I N 2.169 122.727 120.570 -0.020 0.000 2.208 287 I HA -0.208 3.961 4.170 -0.001 0.000 0.245 287 I C 1.849 177.974 176.117 0.013 0.000 1.097 287 I CA 1.249 62.549 61.300 -0.000 0.000 1.363 287 I CB -0.544 37.458 38.000 0.003 0.000 1.051 287 I HN 0.426 nan 8.210 nan 0.000 0.413 288 D N 0.878 121.276 120.400 -0.003 0.000 2.224 288 D HA -0.053 4.587 4.640 -0.001 0.000 0.205 288 D C 2.200 178.516 176.300 0.026 0.000 0.965 288 D CA 1.562 55.568 54.000 0.009 0.000 0.852 288 D CB -0.008 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 -1.914 118.657 120.570 0.002 0.000 3.603 289 I HA 0.084 4.254 4.170 -0.001 0.000 0.297 289 I C 1.866 178.022 176.117 0.065 0.000 1.269 289 I CA 0.028 61.361 61.300 0.054 0.000 1.361 289 I CB 0.067 38.074 38.000 0.012 0.000 1.063 289 I HN -0.277 nan 8.210 nan 0.000 0.448 290 R N 2.536 123.060 120.500 0.040 0.000 2.152 290 R HA -0.097 4.243 4.340 -0.001 0.000 0.232 290 R C 2.083 178.483 176.300 0.168 0.000 1.117 290 R CA 1.348 57.470 56.100 0.037 0.000 0.981 290 R CB -0.447 29.894 30.300 0.068 0.000 0.870 290 R HN 0.550 nan 8.270 nan 0.000 0.451 291 K N 0.839 121.344 120.400 0.175 0.000 2.211 291 K HA -0.121 4.198 4.320 -0.001 0.000 0.203 291 K C 0.910 177.616 176.600 0.176 0.000 1.050 291 K CA 1.366 57.777 56.287 0.207 0.000 0.945 291 K CB -0.067 32.509 32.500 0.127 0.000 0.732 291 K HN 0.045 nan 8.250 nan 0.000 0.451 292 D N 1.371 121.849 120.400 0.130 0.000 2.084 292 D HA -0.073 4.566 4.640 -0.001 0.000 0.196 292 D C 2.086 178.433 176.300 0.077 0.000 0.985 292 D CA 0.809 54.871 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 -0.001 0.000 0.212 293 L C 2.322 179.172 176.870 -0.034 0.000 1.075 293 L CA 1.395 56.212 54.840 -0.038 0.000 0.752 293 L CB -1.215 40.766 42.059 -0.131 0.000 0.891 293 L HN 0.144 nan 8.230 nan 0.000 0.432 294 Y N -0.746 119.576 120.300 0.037 0.000 2.293 294 Y HA -0.077 4.472 4.550 -0.001 0.000 0.291 294 Y C 2.274 178.196 175.900 0.038 0.000 1.137 294 Y CA 0.953 59.077 58.100 0.041 0.000 1.202 294 Y CB -0.527 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 -0.746 122.187 122.820 0.189 0.000 2.337 295 A HA 0.135 4.454 4.320 -0.001 0.000 0.227 295 A C 0.391 178.021 177.584 0.077 0.000 1.259 295 A CA 0.134 52.240 52.037 0.117 0.000 0.870 295 A CB -0.378 18.675 19.000 0.089 0.000 0.927 295 A HN 0.356 nan 8.150 nan 0.000 0.497 296 N N 0.533 119.275 118.700 0.069 0.000 2.673 296 N HA 0.069 4.808 4.740 -0.001 0.000 0.265 296 N C -1.474 174.054 175.510 0.031 0.000 1.709 296 N CA -0.149 52.925 53.050 0.040 0.000 0.792 296 N CB 0.391 38.893 38.487 0.025 0.000 1.286 296 N HN 0.305 nan 8.380 nan 0.000 0.506 297 N N 0.583 119.309 118.700 0.044 0.000 2.469 297 N HA 0.216 4.955 4.740 -0.001 0.000 0.239 297 N C -0.746 174.784 175.510 0.034 0.000 1.053 297 N CA -0.121 52.954 53.050 0.041 0.000 0.937 297 N CB 0.951 39.479 38.487 0.068 0.000 1.163 297 N HN 0.005 nan 8.380 nan 0.000 0.509 298 V N 3.945 123.872 119.914 0.022 0.000 2.481 298 V HA 0.355 4.475 4.120 -0.001 0.000 0.286 298 V C 0.178 176.284 176.094 0.019 0.000 1.042 298 V CA -0.489 61.821 62.300 0.017 0.000 0.928 298 V CB 1.420 33.249 31.823 0.010 0.000 0.986 298 V HN 0.648 nan 8.190 nan 0.000 0.462 299 M N 4.636 124.246 119.600 0.018 0.000 2.336 299 M HA 0.577 5.057 4.480 -0.001 0.000 0.342 299 M C -0.201 176.102 176.300 0.005 0.000 1.128 299 M CA 0.287 55.596 55.300 0.017 0.000 1.016 299 M CB 1.838 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 2.136 117.839 115.700 0.005 0.000 2.579 300 S HA 1.016 5.485 4.470 -0.001 0.000 0.272 300 S C -0.521 174.074 174.600 -0.010 0.000 1.141 300 S CA -0.268 57.931 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 1.408 nan 8.310 nan 0.000 0.468 301 G N -0.188 108.595 108.800 -0.029 0.000 2.640 301 G HA2 0.407 4.366 3.960 -0.001 0.000 0.686 301 G HA3 0.407 4.366 3.960 -0.001 0.000 0.686 301 G C 0.625 175.470 174.900 -0.092 0.000 1.229 301 G CA -0.086 44.991 45.100 -0.038 0.000 0.796 301 G HN 1.664 nan 8.290 nan 0.000 0.654 302 G N -0.303 108.436 108.800 -0.102 0.000 2.469 302 G HA2 -0.063 3.896 3.960 -0.001 0.000 0.219 302 G HA3 -0.063 3.896 3.960 -0.001 0.000 0.219 302 G C 1.740 176.507 174.900 -0.221 0.000 1.150 302 G CA 2.359 47.367 45.100 -0.153 0.000 0.763 302 G HN 1.324 nan 8.290 nan 0.000 0.561 303 T N 0.535 114.983 114.554 -0.176 0.000 3.118 303 T HA -0.004 4.346 4.350 -0.001 0.000 0.260 303 T C 2.376 176.922 174.700 -0.257 0.000 1.139 303 T CA 1.553 63.509 62.100 -0.240 0.000 1.085 303 T CB -0.220 68.624 68.868 -0.040 0.000 0.934 303 T HN 0.561 nan 8.240 nan 0.000 0.518 304 T N -0.819 113.639 114.554 -0.161 0.000 3.188 304 T HA 0.218 4.567 4.350 -0.001 0.000 0.250 304 T C 1.614 176.247 174.700 -0.113 0.000 1.077 304 T CA -0.138 61.918 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 0.265 119.707 119.600 -0.263 0.000 2.514 305 M HA 0.218 4.697 4.480 -0.001 0.000 0.258 305 M C -0.326 175.871 176.300 -0.171 0.000 1.119 305 M CA 0.095 55.266 55.300 -0.215 0.000 1.111 305 M CB -0.720 31.735 32.600 -0.241 0.000 1.390 305 M HN 0.279 nan 8.290 nan 0.000 0.475 306 Y N 2.155 122.459 120.300 0.006 0.000 2.846 306 Y HA -0.006 4.543 4.550 -0.001 0.000 0.352 306 Y C -1.785 174.088 175.900 -0.044 0.000 1.298 306 Y CA -1.714 56.399 58.100 0.022 0.000 1.634 306 Y CB -1.359 37.151 38.460 0.084 0.000 1.214 306 Y HN 0.106 nan 8.280 nan 0.000 0.529 307 P HA 0.010 nan 4.420 nan 0.000 0.264 307 P C 0.813 178.021 177.300 -0.153 0.000 1.179 307 P CA 1.589 64.583 63.100 -0.176 0.000 0.763 307 P CB 0.542 31.986 31.700 -0.426 0.000 0.806 308 G N 2.308 111.038 108.800 -0.117 0.000 2.143 308 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.248 308 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.248 308 G C 0.715 175.592 174.900 -0.039 0.000 0.991 308 G CA 0.255 45.292 45.100 -0.105 0.000 0.689 308 G HN 0.586 nan 8.290 nan 0.000 0.522 309 I N -0.090 120.508 120.570 0.047 0.000 2.406 309 I HA 0.271 4.440 4.170 -0.001 0.000 0.249 309 I C 2.711 178.903 176.117 0.125 0.000 1.122 309 I CA 2.051 63.445 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 0.311 123.164 122.820 0.055 0.000 1.872 310 A HA -0.186 4.133 4.320 -0.001 0.000 0.214 310 A C 1.987 179.576 177.584 0.008 0.000 1.187 310 A CA 1.860 53.920 52.037 0.038 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 -0.001 0.000 0.194 311 D C 2.107 178.345 176.300 -0.104 0.000 0.994 311 D CA 0.880 54.840 54.000 -0.067 0.000 0.830 311 D CB -0.327 40.418 40.800 -0.092 0.000 0.959 311 D HN 0.181 nan 8.370 nan 0.000 0.452 312 R N 0.215 120.629 120.500 -0.144 0.000 2.073 312 R HA -0.046 4.294 4.340 -0.001 0.000 0.234 312 R C 2.149 178.335 176.300 -0.191 0.000 1.134 312 R CA 0.692 56.632 56.100 -0.266 0.000 0.952 312 R CB -0.421 29.639 30.300 -0.400 0.000 0.850 312 R HN 0.200 nan 8.270 nan 0.000 0.433 313 M N 0.607 120.199 119.600 -0.012 0.000 2.229 313 M HA -0.138 4.341 4.480 -0.001 0.000 0.264 313 M C 2.064 178.396 176.300 0.054 0.000 1.063 313 M CA 1.284 56.637 55.300 0.088 0.000 1.114 313 M CB -0.681 32.026 32.600 0.178 0.000 1.387 313 M HN 0.094 nan 8.290 nan 0.000 0.420 314 Q N 0.379 120.189 119.800 0.016 0.000 2.030 314 Q HA -0.169 4.171 4.340 -0.001 0.000 0.204 314 Q C 1.920 177.915 176.000 -0.009 0.000 0.986 314 Q CA 1.398 57.208 55.803 0.012 0.000 0.843 314 Q CB -0.091 28.641 28.738 -0.010 0.000 0.904 314 Q HN 0.285 nan 8.270 nan 0.000 0.420 315 K N 0.436 120.802 120.400 -0.056 0.000 2.296 315 K HA -0.028 4.291 4.320 -0.001 0.000 0.200 315 K C 1.804 178.351 176.600 -0.089 0.000 1.048 315 K CA 0.367 56.608 56.287 -0.078 0.000 0.966 315 K CB 0.177 32.609 32.500 -0.113 0.000 0.754 315 K HN 0.198 nan 8.250 nan 0.000 0.466 316 E N 0.719 120.859 120.200 -0.100 0.000 2.072 316 E HA -0.093 4.256 4.350 -0.001 0.000 0.190 316 E C 1.996 178.614 176.600 0.029 0.000 0.982 316 E CA 0.964 57.300 56.400 -0.108 0.000 0.803 316 E CB 0.055 29.649 29.700 -0.176 0.000 0.755 316 E HN 0.445 nan 8.360 nan 0.000 0.453 317 I N -1.169 119.458 120.570 0.096 0.000 3.030 317 I HA -0.038 4.131 4.170 -0.001 0.000 0.270 317 I C 2.191 178.363 176.117 0.092 0.000 1.211 317 I CA 0.939 62.338 61.300 0.164 0.000 1.479 317 I CB -0.526 37.644 38.000 0.283 0.000 1.105 317 I HN -0.146 nan 8.210 nan 0.000 0.447 318 T N 0.927 115.499 114.554 0.030 0.000 2.684 318 T HA -0.110 4.239 4.350 -0.001 0.000 0.267 318 T C 1.930 176.610 174.700 -0.034 0.000 1.036 318 T CA 1.377 63.465 62.100 -0.019 0.000 1.148 318 T CB -0.794 68.056 68.868 -0.030 0.000 0.863 318 T HN 0.464 nan 8.240 nan 0.000 0.436 319 A N 0.034 122.833 122.820 -0.035 0.000 2.255 319 A HA 0.480 4.800 4.320 -0.001 0.000 0.206 319 A C 1.991 179.539 177.584 -0.060 0.000 1.193 319 A CA 0.309 52.318 52.037 -0.048 0.000 0.794 319 A CB -0.700 18.265 19.000 -0.057 0.000 0.794 319 A HN 0.581 nan 8.150 nan 0.000 0.481 320 L N -2.183 119.004 121.223 -0.059 0.000 2.803 320 L HA 0.349 4.689 4.340 -0.001 0.000 0.246 320 L C 1.171 178.017 176.870 -0.039 0.000 1.100 320 L CA 0.222 54.965 54.840 -0.162 0.000 0.919 320 L CB 0.252 42.089 42.059 -0.370 0.000 1.285 320 L HN 0.350 nan 8.230 nan 0.000 0.522 321 A N 0.887 123.738 122.820 0.052 0.000 2.340 321 A HA 0.513 4.833 4.320 -0.001 0.000 0.268 321 A C -2.323 175.226 177.584 -0.057 0.000 1.100 321 A CA -1.077 50.968 52.037 0.014 0.000 0.803 321 A CB -0.329 18.461 19.000 -0.350 0.000 1.043 321 A HN -0.029 nan 8.150 nan 0.000 0.488 322 P HA 0.117 nan 4.420 nan 0.000 0.263 322 P C 0.630 177.885 177.300 -0.075 0.000 1.195 322 P CA 0.173 63.252 63.100 -0.036 0.000 0.762 322 P CB 0.713 32.409 31.700 -0.007 0.000 0.799 323 S N 1.418 117.088 115.700 -0.051 0.000 2.462 323 S HA -0.145 4.324 4.470 -0.001 0.000 0.243 323 S C 1.577 176.147 174.600 -0.051 0.000 1.003 323 S CA 1.766 59.934 58.200 -0.053 0.000 0.970 323 S CB -0.965 62.215 63.200 -0.035 0.000 0.762 323 S HN 0.690 nan 8.310 nan 0.000 0.510 324 T N -0.988 113.539 114.554 -0.045 0.000 3.098 324 T HA 0.152 4.502 4.350 -0.001 0.000 0.266 324 T C 0.413 175.085 174.700 -0.046 0.000 1.145 324 T CA 0.370 62.450 62.100 -0.033 0.000 1.092 324 T CB -0.258 68.599 68.868 -0.017 0.000 0.908 324 T HN 0.168 nan 8.240 nan 0.000 0.526 325 M N 1.633 121.178 119.600 -0.092 0.000 2.367 325 M HA 0.448 4.927 4.480 -0.001 0.000 0.339 325 M C -0.340 175.899 176.300 -0.101 0.000 1.177 325 M CA -0.906 54.317 55.300 -0.128 0.000 1.068 325 M CB 1.585 33.993 32.600 -0.321 0.000 1.602 325 M HN -0.048 nan 8.290 nan 0.000 0.457 326 K N 3.180 123.549 120.400 -0.051 0.000 2.213 326 K HA 0.491 4.810 4.320 -0.001 0.000 0.270 326 K C -1.455 175.154 176.600 0.015 0.000 1.002 326 K CA -0.561 55.719 56.287 -0.013 0.000 0.868 326 K CB 0.678 33.189 32.500 0.018 0.000 1.093 326 K HN 0.581 nan 8.250 nan 0.000 0.454 327 I N 3.750 124.327 120.570 0.013 0.000 2.488 327 I HA 0.338 4.507 4.170 -0.001 0.000 0.299 327 I C -0.519 175.643 176.117 0.074 0.000 0.984 327 I CA -0.166 61.177 61.300 0.072 0.000 1.250 327 I CB 1.457 39.479 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 -0.001 0.000 0.266 328 K C -1.882 174.757 176.600 0.065 0.000 1.033 328 K CA -0.462 55.864 56.287 0.064 0.000 0.919 328 K CB 0.869 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 6.057 126.660 120.570 0.054 0.000 2.287 329 I HA 0.249 4.418 4.170 -0.001 0.000 0.290 329 I C -0.052 176.085 176.117 0.033 0.000 1.069 329 I CA -0.743 60.588 61.300 0.051 0.000 1.237 329 I CB -0.015 38.018 38.000 0.056 0.000 1.418 329 I HN 0.472 nan 8.210 nan 0.000 0.481 330 I N 5.286 125.873 120.570 0.028 0.000 2.371 330 I HA 0.444 4.613 4.170 -0.001 0.000 0.290 330 I C 0.652 176.777 176.117 0.013 0.000 1.028 330 I CA 0.163 61.472 61.300 0.015 0.000 1.345 330 I CB 1.332 39.339 38.000 0.010 0.000 1.407 330 I HN 0.656 nan 8.210 nan 0.000 0.501 331 A N 7.731 130.554 122.820 0.006 0.000 2.702 331 A HA 0.747 5.067 4.320 -0.001 0.000 0.305 331 A C -2.549 175.028 177.584 -0.011 0.000 1.213 331 A CA -1.221 50.815 52.037 -0.001 0.000 0.745 331 A CB -0.185 18.816 19.000 0.001 0.000 1.161 331 A HN 0.459 nan 8.150 nan 0.000 0.445 332 P HA 0.275 nan 4.420 nan 0.000 0.274 332 P C -1.735 175.550 177.300 -0.026 0.000 1.246 332 P CA -1.229 61.861 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 -0.119 nan 4.420 nan 0.000 0.218 333 P C 0.404 177.675 177.300 -0.048 0.000 1.152 333 P CA 1.474 64.553 63.100 -0.033 0.000 0.826 333 P CB 0.120 31.808 31.700 -0.019 0.000 0.790 334 E N 0.667 120.851 120.200 -0.028 0.000 2.494 334 E HA -0.073 4.276 4.350 -0.001 0.000 0.193 334 E C 1.902 178.455 176.600 -0.078 0.000 1.074 334 E CA 0.065 56.445 56.400 -0.034 0.000 0.867 334 E CB -1.133 28.598 29.700 0.051 0.000 0.924 334 E HN 0.409 nan 8.360 nan 0.000 0.502 335 R N 2.335 122.790 120.500 -0.074 0.000 2.204 335 R HA -0.297 4.042 4.340 -0.001 0.000 0.253 335 R C 1.548 177.774 176.300 -0.123 0.000 1.172 335 R CA 1.911 57.967 56.100 -0.072 0.000 0.994 335 R CB -0.781 29.482 30.300 -0.061 0.000 0.874 335 R HN 0.367 nan 8.270 nan 0.000 0.462 336 K N -0.615 119.629 120.400 -0.259 0.000 2.360 336 K HA -0.125 4.194 4.320 -0.001 0.000 0.201 336 K C 0.186 176.561 176.600 -0.375 0.000 1.046 336 K CA 1.178 57.250 56.287 -0.359 0.000 0.945 336 K CB -0.002 32.182 32.500 -0.526 0.000 0.750 336 K HN 0.321 nan 8.250 nan 0.000 0.464 337 Y N 0.780 121.100 120.300 0.032 0.000 2.696 337 Y HA 0.352 4.901 4.550 -0.001 0.000 0.260 337 Y C 1.499 177.480 175.900 0.135 0.000 1.165 337 Y CA -1.362 56.792 58.100 0.091 0.000 1.189 337 Y CB 0.413 38.920 38.460 0.079 0.000 1.180 337 Y HN -0.005 nan 8.280 nan 0.000 0.538 338 S N 0.025 115.819 115.700 0.157 0.000 2.359 338 S HA -0.192 4.278 4.470 -0.001 0.000 0.223 338 S C 2.248 176.925 174.600 0.129 0.000 1.039 338 S CA 1.915 60.185 58.200 0.116 0.000 1.042 338 S CB -0.438 62.796 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 0.132 0.000 2.250 339 V HA -0.259 3.861 4.120 -0.001 0.000 0.250 339 V C 1.836 178.003 176.094 0.122 0.000 1.060 339 V CA 2.232 64.600 62.300 0.112 0.000 1.030 339 V CB -0.729 31.165 31.823 0.119 0.000 0.643 339 V HN 0.709 nan 8.190 nan 0.000 0.445 340 W N 0.077 121.415 121.300 0.065 0.000 2.381 340 W HA -0.091 4.568 4.660 -0.001 0.000 0.301 340 W C 2.249 178.785 176.519 0.029 0.000 1.205 340 W CA 1.549 58.916 57.345 0.037 0.000 1.285 340 W CB -0.125 29.351 29.460 0.026 0.000 1.133 340 W HN 0.176 nan 8.180 nan 0.000 0.521 341 I N 0.215 120.931 120.570 0.244 0.000 2.315 341 I HA -0.161 4.008 4.170 -0.001 0.000 0.248 341 I C 2.616 178.701 176.117 -0.053 0.000 1.117 341 I CA 1.443 62.827 61.300 0.139 0.000 1.404 341 I CB -1.175 36.955 38.000 0.217 0.000 1.071 341 I HN 0.133 nan 8.210 nan 0.000 0.419 342 G N 0.463 109.250 108.800 -0.022 0.000 2.432 342 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.219 342 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.219 342 G C 1.685 176.560 174.900 -0.041 0.000 1.135 342 G CA 0.843 45.952 45.100 0.014 0.000 0.767 342 G HN 0.502 nan 8.290 nan 0.000 0.550 343 G N 0.103 108.776 108.800 -0.211 0.000 2.408 343 G HA2 -0.102 3.858 3.960 -0.001 0.000 0.215 343 G HA3 -0.102 3.858 3.960 -0.001 0.000 0.215 343 G C 2.016 176.655 174.900 -0.435 0.000 1.156 343 G CA 1.322 46.217 45.100 -0.342 0.000 0.793 343 G HN 0.443 nan 8.290 nan 0.000 0.535 344 S N 0.047 115.414 115.700 -0.554 0.000 2.368 344 S HA -0.056 4.413 4.470 -0.001 0.000 0.225 344 S C 2.366 176.835 174.600 -0.217 0.000 1.030 344 S CA 1.006 58.926 58.200 -0.466 0.000 0.999 344 S CB -0.245 62.652 63.200 -0.504 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 -0.001 0.000 0.236 345 I C 2.320 178.401 176.117 -0.060 0.000 1.064 345 I CA 1.107 62.368 61.300 -0.066 0.000 1.324 345 I CB -0.400 37.563 38.000 -0.062 0.000 1.044 345 I HN 0.317 nan 8.210 nan 0.000 0.399 346 L N 1.108 122.291 121.223 -0.066 0.000 2.013 346 L HA -0.221 4.119 4.340 -0.001 0.000 0.212 346 L C 2.378 178.872 176.870 -0.628 0.000 1.073 346 L CA 2.372 57.032 54.840 -0.299 0.000 0.753 346 L CB -0.695 41.084 42.059 -0.468 0.000 0.890 346 L HN 0.230 nan 8.230 nan 0.000 0.432 347 A N -1.476 120.971 122.820 -0.622 0.000 2.067 347 A HA -0.066 4.254 4.320 -0.001 0.000 0.217 347 A C 2.321 179.868 177.584 -0.063 0.000 1.156 347 A CA 1.224 52.935 52.037 -0.543 0.000 0.683 347 A CB -0.749 18.095 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 0.212 4.682 4.470 -0.001 0.000 0.220 348 S C 0.721 175.356 174.600 0.058 0.000 0.997 348 S CA -0.301 57.926 58.200 0.046 0.000 0.919 348 S CB -0.365 62.852 63.200 0.029 0.000 0.778 348 S HN 0.278 nan 8.310 nan 0.000 0.523 349 L N 3.083 124.319 121.223 0.022 0.000 2.514 349 L HA 0.108 4.448 4.340 -0.001 0.000 0.280 349 L C 1.343 178.274 176.870 0.102 0.000 1.223 349 L CA 0.452 55.324 54.840 0.053 0.000 0.864 349 L CB 0.348 42.429 42.059 0.037 0.000 1.118 349 L HN 0.354 nan 8.230 nan 0.000 0.494 350 S N 1.587 117.334 115.700 0.077 0.000 2.383 350 S HA -0.158 4.312 4.470 -0.001 0.000 0.229 350 S C 1.423 176.064 174.600 0.069 0.000 1.030 350 S CA 1.884 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 -0.758 113.834 114.554 0.063 0.000 3.107 351 T HA 0.257 4.606 4.350 -0.001 0.000 0.249 351 T C 1.066 175.774 174.700 0.014 0.000 1.096 351 T CA -0.136 61.984 62.100 0.034 0.000 1.012 351 T CB -0.306 68.571 68.868 0.016 0.000 0.977 351 T HN 0.336 nan 8.240 nan 0.000 0.527 352 F N 1.815 121.685 119.950 -0.134 0.000 2.615 352 F HA 0.221 4.748 4.527 -0.001 0.000 0.297 352 F C 2.404 178.040 175.800 -0.273 0.000 1.124 352 F CA 0.112 57.937 58.000 -0.292 0.000 1.451 352 F CB -0.118 38.643 39.000 -0.398 0.000 1.103 352 F HN 0.025 nan 8.300 nan 0.000 0.569 353 Q N 0.702 120.490 119.800 -0.020 0.000 2.112 353 Q HA -0.224 4.115 4.340 -0.001 0.000 0.206 353 Q C 1.778 177.784 176.000 0.009 0.000 0.987 353 Q CA 1.880 57.779 55.803 0.159 0.000 0.858 353 Q CB -0.256 28.582 28.738 0.167 0.000 0.905 353 Q HN 0.541 nan 8.270 nan 0.000 0.420 354 Q N -0.989 118.743 119.800 -0.112 0.000 2.515 354 Q HA -0.069 4.271 4.340 -0.001 0.000 0.212 354 Q C 1.077 176.943 176.000 -0.225 0.000 0.970 354 Q CA 0.598 56.332 55.803 -0.116 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 -1.311 117.967 119.600 -0.536 0.000 2.382 355 M HA 0.197 4.676 4.480 -0.001 0.000 0.247 355 M C -0.439 175.571 176.300 -0.484 0.000 1.104 355 M CA -0.167 54.793 55.300 -0.567 0.000 1.030 355 M CB 0.175 32.281 32.600 -0.823 0.000 1.424 355 M HN 0.079 nan 8.290 nan 0.000 0.486 356 W N 1.960 122.968 121.300 -0.486 0.000 2.443 356 W HA 0.011 4.670 4.660 -0.001 0.000 0.335 356 W C -0.050 176.491 176.519 0.036 0.000 1.382 356 W CA -0.542 56.711 57.345 -0.154 0.000 1.305 356 W CB 0.074 29.481 29.460 -0.088 0.000 1.283 356 W HN -0.054 nan 8.180 nan 0.000 0.567 357 I N 4.678 125.524 120.570 0.459 0.000 2.436 357 I HA 0.009 4.179 4.170 -0.001 0.000 0.289 357 I C 1.037 177.402 176.117 0.413 0.000 1.083 357 I CA -0.282 61.242 61.300 0.372 0.000 1.372 357 I CB -0.738 37.501 38.000 0.399 0.000 1.408 357 I HN 0.327 nan 8.210 nan 0.000 0.516 358 T N 3.245 117.919 114.554 0.200 0.000 2.918 358 T HA 0.310 4.659 4.350 -0.001 0.000 0.283 358 T C 1.194 175.805 174.700 -0.149 0.000 1.001 358 T CA -0.832 61.327 62.100 0.099 0.000 1.041 358 T CB 1.362 70.255 68.868 0.042 0.000 1.028 358 T HN 0.521 nan 8.240 nan 0.000 0.511 359 K N 0.563 120.820 120.400 -0.239 0.000 2.228 359 K HA -0.210 4.109 4.320 -0.001 0.000 0.205 359 K C 2.040 178.528 176.600 -0.187 0.000 1.045 359 K CA 1.294 57.355 56.287 -0.376 0.000 0.931 359 K CB -0.557 31.860 32.500 -0.137 0.000 0.727 359 K HN 0.572 nan 8.250 nan 0.000 0.458 360 Q N 1.154 120.892 119.800 -0.103 0.000 1.967 360 Q HA -0.178 4.161 4.340 -0.001 0.000 0.202 360 Q C 1.949 177.907 176.000 -0.071 0.000 0.985 360 Q CA 1.975 57.737 55.803 -0.068 0.000 0.839 360 Q CB -0.207 28.508 28.738 -0.038 0.000 0.906 360 Q HN 0.494 nan 8.270 nan 0.000 0.423 361 E N -0.374 119.799 120.200 -0.046 0.000 2.086 361 E HA -0.234 4.116 4.350 -0.001 0.000 0.200 361 E C 1.769 178.353 176.600 -0.027 0.000 1.012 361 E CA 1.852 58.242 56.400 -0.018 0.000 0.812 361 E CB -0.435 29.286 29.700 0.035 0.000 0.743 361 E HN 0.377 nan 8.360 nan 0.000 0.453 362 Y N 1.678 121.824 120.300 -0.257 0.000 2.109 362 Y HA -0.208 4.342 4.550 -0.001 0.000 0.285 362 Y C 1.774 177.564 175.900 -0.184 0.000 1.131 362 Y CA 1.859 59.793 58.100 -0.277 0.000 1.121 362 Y CB -0.337 37.721 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 -0.271 0.000 2.271 363 D HA -0.183 4.456 4.640 -0.001 0.000 0.207 363 D C 1.737 177.899 176.300 -0.230 0.000 0.983 363 D CA 1.685 55.519 54.000 -0.276 0.000 0.878 363 D CB -0.084 40.637 40.800 -0.131 0.000 0.920 363 D HN 0.622 nan 8.370 nan 0.000 0.479 364 E N -0.521 119.574 120.200 -0.175 0.000 2.216 364 E HA 0.148 4.497 4.350 -0.001 0.000 0.192 364 E C 1.621 178.149 176.600 -0.120 0.000 0.973 364 E CA 0.370 56.696 56.400 -0.124 0.000 0.851 364 E CB 0.400 30.053 29.700 -0.078 0.000 0.804 364 E HN 0.136 nan 8.360 nan 0.000 0.477 365 A N 0.560 123.304 122.820 -0.126 0.000 2.382 365 A HA 0.488 4.807 4.320 -0.001 0.000 0.228 365 A C 0.950 178.482 177.584 -0.086 0.000 1.217 365 A CA 0.543 52.534 52.037 -0.076 0.000 0.923 365 A CB 0.297 19.289 19.000 -0.013 0.000 0.979 365 A HN 0.232 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 3.819 3.960 -0.001 0.000 0.628 366 G HA3 -0.140 3.819 3.960 -0.001 0.000 0.628 366 G C -1.606 173.332 174.900 0.064 0.000 1.412 366 G CA -0.269 44.698 45.100 -0.222 0.000 0.864 366 G HN 0.059 nan 8.290 nan 0.000 0.544 367 P HA -0.004 nan 4.420 nan 0.000 0.223 367 P C 2.014 179.471 177.300 0.261 0.000 1.144 367 P CA 1.573 64.923 63.100 0.415 0.000 0.783 367 P CB 0.048 31.930 31.700 0.303 0.000 0.771 368 S N -0.644 115.164 115.700 0.180 0.000 2.374 368 S HA -0.217 4.252 4.470 -0.001 0.000 0.227 368 S C 1.740 176.445 174.600 0.175 0.000 1.037 368 S CA 1.123 59.426 58.200 0.172 0.000 1.024 368 S CB -1.038 62.226 63.200 0.106 0.000 0.861 368 S HN 0.048 nan 8.310 nan 0.000 0.456 369 I N 0.942 121.605 120.570 0.156 0.000 2.113 369 I HA -0.156 4.014 4.170 -0.001 0.000 0.242 369 I C 2.178 178.373 176.117 0.130 0.000 1.057 369 I CA 1.608 62.988 61.300 0.133 0.000 1.314 369 I CB -0.596 37.494 38.000 0.150 0.000 1.022 369 I HN 0.230 nan 8.210 nan 0.000 0.408 370 V N -0.486 119.533 119.914 0.176 0.000 2.951 370 V HA -0.192 3.927 4.120 -0.001 0.000 0.255 370 V C 2.451 178.586 176.094 0.067 0.000 1.088 370 V CA 1.654 64.030 62.300 0.126 0.000 1.109 370 V CB -0.887 31.035 31.823 0.166 0.000 0.724 370 V HN 0.724 nan 8.190 nan 0.000 0.471 371 H N 1.494 120.597 119.070 0.055 0.000 2.457 371 H HA -0.014 4.541 4.556 -0.001 0.000 0.297 371 H C 1.398 176.738 175.328 0.020 0.000 1.092 371 H CA 1.541 57.610 56.048 0.035 0.000 1.309 371 H CB -0.166 29.626 29.762 0.049 0.000 1.382 371 H HN 0.584 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 4.339 4.340 -0.001 0.000 0.208 372 R CA 0.000 55.959 56.100 -0.234 0.000 0.921 372 R CB 0.000 30.189 30.300 -0.185 0.000 0.687 372 R HN 0.000 nan 8.270 nan 0.000 0.535