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 2nvl_1_I DATA FIRST_RESID 4 DATA SEQUENCE SIPLIGERFP EMEVTTDHGV IKLPDHYVSQ GKWFVLFSHP ADFTPVXTTE DATA SEQUENCE FVSFARRYED FQRLGVDLIG LSVDSVFSHI KWKEWIERHI GVRIPFPIIA DATA SEQUENCE DPQGTVARRL GLLHAESATH TVRGVFIVDA RGVIRTMLYY PMELGRLVDE DATA SEQUENCE ILRIVKALKL GDSLKRAVPA DWPNNEIIGE GLIVPPPTTE DQARARMESG DATA SEQUENCE QYRSLDWWFC WDTPASRDDV EEARRYLRRA AEKPAKLLYE EA 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.599 174.600 -0.002 0.000 1.055 4 S CA 0.000 58.182 58.200 -0.030 0.000 1.107 4 S CB 0.000 63.186 63.200 -0.023 0.000 0.593 5 I N 1.985 122.568 120.570 0.022 0.000 3.108 5 I HA 0.881 5.051 4.170 -0.001 0.000 0.312 5 I C -2.692 173.481 176.117 0.094 0.000 1.095 5 I CA -2.626 58.727 61.300 0.089 0.000 1.000 5 I CB 0.286 38.373 38.000 0.145 0.000 1.229 5 I HN 0.325 nan 8.210 nan 0.000 0.454 6 P HA 0.462 nan 4.420 nan 0.000 0.273 6 P C -1.271 176.119 177.300 0.150 0.000 1.250 6 P CA -0.188 62.988 63.100 0.127 0.000 0.793 6 P CB 0.411 32.214 31.700 0.170 0.000 1.011 7 L N 0.993 122.280 121.223 0.107 0.000 2.401 7 L HA 0.397 4.736 4.340 -0.001 0.000 0.266 7 L C -0.067 176.848 176.870 0.074 0.000 0.991 7 L CA -1.246 53.644 54.840 0.083 0.000 0.818 7 L CB 1.412 43.500 42.059 0.049 0.000 1.321 7 L HN 0.226 nan 8.230 nan 0.000 0.413 8 I N 2.872 123.477 120.570 0.059 0.000 2.996 8 I HA -0.105 4.064 4.170 -0.001 0.000 0.310 8 I C 1.423 177.557 176.117 0.028 0.000 1.225 8 I CA 1.657 62.980 61.300 0.038 0.000 1.442 8 I CB -0.666 37.349 38.000 0.026 0.000 1.334 8 I HN 1.030 nan 8.210 nan 0.000 0.550 9 G N 5.246 114.057 108.800 0.018 0.000 2.234 9 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.235 9 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.235 9 G C 0.240 175.147 174.900 0.011 0.000 0.997 9 G CA -0.202 44.902 45.100 0.007 0.000 0.623 9 G HN 0.618 nan 8.290 nan 0.000 0.514 10 E N 0.565 120.781 120.200 0.027 0.000 2.349 10 E HA 0.465 4.815 4.350 -0.001 0.000 0.265 10 E C 0.651 177.276 176.600 0.042 0.000 1.064 10 E CA -0.819 55.598 56.400 0.029 0.000 0.886 10 E CB 0.974 30.693 29.700 0.031 0.000 1.036 10 E HN 0.300 nan 8.360 nan 0.000 0.413 11 R N 1.671 122.195 120.500 0.040 0.000 2.570 11 R HA -0.002 4.338 4.340 -0.001 0.000 0.277 11 R C -0.419 175.949 176.300 0.113 0.000 1.039 11 R CA -0.149 55.994 56.100 0.072 0.000 1.065 11 R CB 0.255 30.591 30.300 0.060 0.000 0.964 11 R HN 0.420 nan 8.270 nan 0.000 0.428 12 F N 6.513 126.477 119.950 0.024 0.000 2.608 12 F HA 0.104 4.630 4.527 -0.001 0.000 0.380 12 F C -1.706 174.119 175.800 0.042 0.000 1.083 12 F CA -1.350 56.677 58.000 0.045 0.000 1.266 12 F CB 0.461 39.521 39.000 0.100 0.000 1.076 12 F HN 0.482 nan 8.300 nan 0.000 0.574 13 P HA -0.040 nan 4.420 nan 0.000 0.266 13 P C -1.131 176.136 177.300 -0.055 0.000 1.195 13 P CA 0.056 63.012 63.100 -0.240 0.000 0.768 13 P CB 0.501 31.973 31.700 -0.381 0.000 0.838 14 E N 3.514 123.720 120.200 0.011 0.000 2.290 14 E HA 0.390 4.739 4.350 -0.001 0.000 0.277 14 E C -0.386 176.238 176.600 0.039 0.000 1.035 14 E CA 0.217 56.654 56.400 0.062 0.000 0.873 14 E CB -0.156 29.567 29.700 0.038 0.000 1.029 14 E HN 0.358 nan 8.360 nan 0.000 0.419 15 M N 1.501 121.143 119.600 0.071 0.000 2.523 15 M HA 0.451 4.930 4.480 -0.001 0.000 0.287 15 M C -1.207 175.112 176.300 0.033 0.000 1.160 15 M CA -0.838 54.488 55.300 0.042 0.000 0.902 15 M CB 1.737 34.361 32.600 0.040 0.000 1.752 15 M HN 0.066 nan 8.290 nan 0.000 0.504 16 E N 2.220 122.423 120.200 0.006 0.000 2.216 16 E HA 0.674 5.023 4.350 -0.001 0.000 0.279 16 E C -0.863 175.724 176.600 -0.021 0.000 0.997 16 E CA -0.630 55.760 56.400 -0.018 0.000 0.817 16 E CB 2.839 32.526 29.700 -0.021 0.000 1.096 16 E HN 0.666 nan 8.360 nan 0.000 0.393 17 V N -0.487 119.400 119.914 -0.045 0.000 2.925 17 V HA 0.549 4.669 4.120 -0.001 0.000 0.311 17 V C -0.271 175.785 176.094 -0.062 0.000 1.104 17 V CA -0.856 61.419 62.300 -0.042 0.000 0.954 17 V CB 1.969 33.771 31.823 -0.035 0.000 1.022 17 V HN 0.497 nan 8.190 nan 0.000 0.427 18 T N 3.455 117.979 114.554 -0.050 0.000 2.767 18 T HA 0.683 5.032 4.350 -0.001 0.000 0.288 18 T C 0.261 174.927 174.700 -0.058 0.000 0.963 18 T CA 0.261 62.324 62.100 -0.061 0.000 1.019 18 T CB 1.024 69.855 68.868 -0.063 0.000 0.923 18 T HN 1.289 nan 8.240 nan 0.000 0.468 19 T N -1.009 113.504 114.554 -0.068 0.000 2.910 19 T HA 0.410 4.759 4.350 -0.001 0.000 0.287 19 T C 0.455 175.136 174.700 -0.031 0.000 1.050 19 T CA -0.910 61.157 62.100 -0.055 0.000 1.011 19 T CB 1.396 70.191 68.868 -0.122 0.000 1.195 19 T HN 0.422 nan 8.240 nan 0.000 0.540 20 D N -1.346 119.053 120.400 -0.002 0.000 2.338 20 D HA 0.010 4.649 4.640 -0.001 0.000 0.239 20 D C 0.896 177.306 176.300 0.183 0.000 1.095 20 D CA 0.486 54.515 54.000 0.048 0.000 0.888 20 D CB -0.644 40.207 40.800 0.084 0.000 0.899 20 D HN 0.844 nan 8.370 nan 0.000 0.525 21 H N -1.292 117.741 119.070 -0.062 0.000 3.046 21 H HA 0.442 4.998 4.556 -0.001 0.000 0.262 21 H C 0.913 176.199 175.328 -0.071 0.000 1.044 21 H CA -0.237 55.773 56.048 -0.063 0.000 1.209 21 H CB 1.274 30.996 29.762 -0.065 0.000 1.507 21 H HN 0.280 nan 8.280 nan 0.000 0.507 22 G N 0.605 109.427 108.800 0.037 0.000 2.359 22 G HA2 -0.063 3.896 3.960 -0.001 0.000 0.303 22 G HA3 -0.063 3.896 3.960 -0.001 0.000 0.303 22 G C -1.523 173.335 174.900 -0.070 0.000 1.293 22 G CA -0.792 44.294 45.100 -0.023 0.000 0.964 22 G HN 0.021 nan 8.290 nan 0.000 0.531 23 V N 0.997 120.864 119.914 -0.079 0.000 2.465 23 V HA 0.677 4.797 4.120 -0.001 0.000 0.279 23 V C 0.800 176.802 176.094 -0.152 0.000 1.045 23 V CA 0.387 62.630 62.300 -0.096 0.000 0.938 23 V CB 0.666 32.450 31.823 -0.064 0.000 0.986 23 V HN 1.084 nan 8.190 nan 0.000 0.467 24 I N 1.426 121.879 120.570 -0.194 0.000 2.994 24 I HA 0.741 4.910 4.170 -0.001 0.000 0.306 24 I C -0.890 175.110 176.117 -0.195 0.000 1.195 24 I CA -1.385 59.742 61.300 -0.289 0.000 1.001 24 I CB 2.285 39.902 38.000 -0.639 0.000 1.244 24 I HN 0.369 nan 8.210 nan 0.000 0.437 25 K N 4.090 124.395 120.400 -0.159 0.000 2.234 25 K HA 0.644 4.963 4.320 -0.001 0.000 0.277 25 K C -1.520 175.040 176.600 -0.067 0.000 1.038 25 K CA -0.221 56.025 56.287 -0.069 0.000 0.888 25 K CB 0.764 33.249 32.500 -0.025 0.000 1.091 25 K HN 0.711 nan 8.250 nan 0.000 0.467 26 L N 7.211 128.429 121.223 -0.008 0.000 2.325 26 L HA 0.496 4.836 4.340 -0.001 0.000 0.278 26 L C -1.475 175.524 176.870 0.215 0.000 1.023 26 L CA -2.115 52.746 54.840 0.034 0.000 0.811 26 L CB 1.943 44.024 42.059 0.036 0.000 1.249 26 L HN 0.640 nan 8.230 nan 0.000 0.431 27 P HA -0.026 nan 4.420 nan 0.000 0.245 27 P C 0.311 177.691 177.300 0.134 0.000 1.206 27 P CA 0.361 63.598 63.100 0.228 0.000 0.781 27 P CB 0.338 32.267 31.700 0.382 0.000 0.994 28 D N 0.272 120.723 120.400 0.084 0.000 2.191 28 D HA -0.253 4.387 4.640 -0.001 0.000 0.190 28 D C 1.859 178.148 176.300 -0.019 0.000 1.007 28 D CA 1.647 55.669 54.000 0.037 0.000 0.865 28 D CB -1.481 39.333 40.800 0.025 0.000 0.929 28 D HN 0.354 nan 8.370 nan 0.000 0.447 29 H N -1.171 117.769 119.070 -0.216 0.000 2.422 29 H HA -0.155 4.400 4.556 -0.000 0.000 0.298 29 H C 1.641 176.690 175.328 -0.465 0.000 1.098 29 H CA 1.671 57.485 56.048 -0.389 0.000 1.315 29 H CB -0.183 29.221 29.762 -0.597 0.000 1.382 29 H HN 0.312 nan 8.280 nan 0.000 0.523 30 Y N -1.776 118.460 120.300 -0.108 0.000 2.343 30 Y HA -0.020 4.530 4.550 -0.001 0.000 0.294 30 Y C 2.649 178.544 175.900 -0.007 0.000 1.122 30 Y CA 0.629 58.688 58.100 -0.069 0.000 1.173 30 Y CB -0.099 38.379 38.460 0.030 0.000 1.077 30 Y HN 0.006 nan 8.280 nan 0.000 0.542 31 V N -0.329 119.678 119.914 0.154 0.000 2.282 31 V HA -0.355 3.764 4.120 -0.001 0.000 0.249 31 V C 2.194 178.309 176.094 0.034 0.000 1.057 31 V CA 2.316 64.672 62.300 0.093 0.000 1.032 31 V CB -0.982 30.889 31.823 0.080 0.000 0.645 31 V HN 0.383 nan 8.190 nan 0.000 0.447 32 S N -0.499 115.191 115.700 -0.017 0.000 2.407 32 S HA -0.313 4.157 4.470 -0.001 0.000 0.235 32 S C 1.726 176.300 174.600 -0.044 0.000 1.036 32 S CA 1.770 59.942 58.200 -0.047 0.000 1.013 32 S CB -0.362 62.773 63.200 -0.108 0.000 0.820 32 S HN 0.754 nan 8.310 nan 0.000 0.476 33 Q N -0.310 119.462 119.800 -0.046 0.000 2.319 33 Q HA 0.307 4.646 4.340 -0.001 0.000 0.202 33 Q C 1.191 177.220 176.000 0.049 0.000 0.896 33 Q CA 0.259 56.052 55.803 -0.018 0.000 0.942 33 Q CB 0.439 29.152 28.738 -0.042 0.000 1.083 33 Q HN 0.585 nan 8.270 nan 0.000 0.510 34 G N 1.824 110.665 108.800 0.069 0.000 2.179 34 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.257 34 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.257 34 G C -0.113 174.893 174.900 0.177 0.000 1.010 34 G CA 0.246 45.408 45.100 0.104 0.000 0.736 34 G HN 0.018 nan 8.290 nan 0.000 0.513 35 K N -0.841 119.686 120.400 0.212 0.000 2.123 35 K HA 0.529 4.849 4.320 -0.001 0.000 0.259 35 K C 0.100 176.919 176.600 0.364 0.000 0.960 35 K CA -0.998 55.471 56.287 0.304 0.000 0.872 35 K CB 0.942 33.623 32.500 0.302 0.000 1.079 35 K HN 0.166 nan 8.250 nan 0.000 0.440 36 W N 2.582 123.929 121.300 0.078 0.000 2.183 36 W HA 0.364 5.024 4.660 -0.001 0.000 0.348 36 W C 0.418 176.933 176.519 -0.007 0.000 1.257 36 W CA -0.223 57.125 57.345 0.006 0.000 1.324 36 W CB 0.102 29.541 29.460 -0.035 0.000 1.144 36 W HN 0.471 nan 8.180 nan 0.000 0.622 37 F N -1.114 118.793 119.950 -0.072 0.000 2.619 37 F HA 0.741 5.268 4.527 -0.000 0.000 0.308 37 F C -1.484 174.174 175.800 -0.237 0.000 1.097 37 F CA -1.735 56.041 58.000 -0.373 0.000 0.953 37 F CB 0.618 38.990 39.000 -1.047 0.000 1.287 37 F HN -0.052 nan 8.300 nan 0.000 0.446 38 V N 4.056 123.887 119.914 -0.138 0.000 2.347 38 V HA 0.365 4.484 4.120 -0.001 0.000 0.280 38 V C -0.379 175.661 176.094 -0.090 0.000 1.021 38 V CA -0.612 61.619 62.300 -0.115 0.000 0.847 38 V CB 1.321 33.085 31.823 -0.098 0.000 0.990 38 V HN 0.858 nan 8.190 nan 0.000 0.444 39 L N 7.292 128.505 121.223 -0.016 0.000 2.264 39 L HA 0.652 4.991 4.340 -0.001 0.000 0.289 39 L C -0.823 176.063 176.870 0.026 0.000 1.044 39 L CA -0.370 54.417 54.840 -0.089 0.000 0.807 39 L CB 0.561 42.634 42.059 0.023 0.000 1.192 39 L HN 0.685 nan 8.230 nan 0.000 0.425 40 F N 2.374 122.239 119.950 -0.141 0.000 2.495 40 F HA 0.751 5.278 4.527 -0.000 0.000 0.327 40 F C -0.060 175.609 175.800 -0.220 0.000 1.103 40 F CA -0.823 57.085 58.000 -0.153 0.000 0.949 40 F CB 1.271 40.136 39.000 -0.226 0.000 1.142 40 F HN 0.377 nan 8.300 nan 0.000 0.457 41 S N 1.812 117.444 115.700 -0.114 0.000 2.593 41 S HA 0.632 5.102 4.470 -0.001 0.000 0.297 41 S C -1.326 173.006 174.600 -0.447 0.000 1.112 41 S CA -0.687 57.403 58.200 -0.183 0.000 1.043 41 S CB 1.253 64.478 63.200 0.041 0.000 1.054 41 S HN 0.783 nan 8.310 nan 0.000 0.516 42 H N 1.239 120.428 119.070 0.199 0.000 2.759 42 H HA 0.358 4.914 4.556 -0.001 0.000 0.354 42 H C -2.125 173.251 175.328 0.081 0.000 1.074 42 H CA -1.743 54.399 56.048 0.157 0.000 1.226 42 H CB 2.025 31.907 29.762 0.200 0.000 1.648 42 H HN 0.461 nan 8.280 nan 0.000 0.529 43 P HA -0.018 nan 4.420 nan 0.000 0.218 43 P C 0.095 177.239 177.300 -0.261 0.000 1.149 43 P CA 0.858 63.951 63.100 -0.012 0.000 0.817 43 P CB 1.026 32.725 31.700 -0.001 0.000 0.785 44 A N -0.986 121.674 122.820 -0.267 0.000 2.608 44 A HA 0.476 4.795 4.320 -0.001 0.000 0.292 44 A C -1.480 175.774 177.584 -0.551 0.000 1.066 44 A CA -0.674 51.139 52.037 -0.373 0.000 0.676 44 A CB 0.497 19.160 19.000 -0.561 0.000 1.277 44 A HN -0.189 nan 8.150 nan 0.000 0.413 45 D N -0.187 119.804 120.400 -0.681 0.000 2.357 45 D HA 0.528 5.168 4.640 -0.001 0.000 0.242 45 D C 0.108 175.608 176.300 -1.333 0.000 1.153 45 D CA 0.467 53.483 54.000 -1.640 0.000 0.918 45 D CB -0.154 40.150 40.800 -0.826 0.000 1.181 45 D HN 0.528 nan 8.370 nan 0.000 0.435 46 F N -1.386 117.340 119.950 -2.040 0.000 3.074 46 F HA -0.238 4.288 4.527 -0.001 0.000 0.287 46 F C 0.375 175.797 175.800 -0.629 0.000 0.932 46 F CA 0.488 57.871 58.000 -1.028 0.000 0.995 46 F CB -2.094 36.494 39.000 -0.687 0.000 0.966 46 F HN 0.191 nan 8.300 nan 0.000 0.721 47 T N -2.340 111.953 114.554 -0.435 0.000 2.841 47 T HA 0.539 4.888 4.350 -0.001 0.000 0.283 47 T C -1.217 173.429 174.700 -0.090 0.000 1.000 47 T CA -1.646 60.323 62.100 -0.219 0.000 0.977 47 T CB 2.812 71.546 68.868 -0.222 0.000 0.979 47 T HN -0.137 nan 8.240 nan 0.000 0.446 48 P HA 0.006 nan 4.420 nan 0.000 0.215 48 P C 1.008 178.322 177.300 0.023 0.000 1.157 48 P CA 0.319 63.416 63.100 -0.006 0.000 0.859 48 P CB -0.106 31.587 31.700 -0.010 0.000 0.786 52 T N 1.860 116.454 114.554 0.066 0.000 2.685 52 T HA -0.216 4.133 4.350 -0.001 0.000 0.268 52 T C 1.532 176.285 174.700 0.089 0.000 1.034 52 T CA 2.164 64.312 62.100 0.080 0.000 1.149 52 T CB -0.540 68.363 68.868 0.059 0.000 0.860 52 T HN 0.544 nan 8.240 nan 0.000 0.449 53 E N 0.271 120.529 120.200 0.097 0.000 2.031 53 E HA -0.058 4.291 4.350 -0.001 0.000 0.193 53 E C 2.038 178.890 176.600 0.419 0.000 0.994 53 E CA 1.214 57.724 56.400 0.183 0.000 0.800 53 E CB -0.324 29.536 29.700 0.267 0.000 0.752 53 E HN 0.427 nan 8.360 nan 0.000 0.447 54 F N 0.938 120.974 119.950 0.142 0.000 2.063 54 F HA -0.237 4.289 4.527 -0.001 0.000 0.298 54 F C 2.435 178.362 175.800 0.211 0.000 1.109 54 F CA 0.806 58.921 58.000 0.191 0.000 1.212 54 F CB -1.160 37.732 39.000 -0.180 0.000 0.973 54 F HN -0.114 nan 8.300 nan 0.000 0.480 55 V N -0.900 119.199 119.914 0.308 0.000 2.287 55 V HA -0.297 3.822 4.120 -0.001 0.000 0.248 55 V C 2.587 178.784 176.094 0.171 0.000 1.053 55 V CA 2.035 64.450 62.300 0.192 0.000 1.027 55 V CB -1.053 30.854 31.823 0.140 0.000 0.646 55 V HN 0.441 nan 8.190 nan 0.000 0.447 56 S N -0.749 115.024 115.700 0.122 0.000 2.382 56 S HA -0.166 4.304 4.470 -0.001 0.000 0.228 56 S C 1.896 176.506 174.600 0.015 0.000 1.027 56 S CA 1.580 59.785 58.200 0.009 0.000 0.991 56 S CB -0.447 62.682 63.200 -0.118 0.000 0.823 56 S HN 0.526 nan 8.310 nan 0.000 0.469 57 F N 1.646 121.631 119.950 0.059 0.000 2.186 57 F HA 0.092 4.619 4.527 -0.000 0.000 0.299 57 F C 2.640 178.588 175.800 0.247 0.000 1.090 57 F CA 0.807 58.834 58.000 0.044 0.000 1.307 57 F CB -0.488 38.365 39.000 -0.245 0.000 1.019 57 F HN 0.306 nan 8.300 nan 0.000 0.489 58 A N -0.007 123.120 122.820 0.512 0.000 1.902 58 A HA -0.222 4.098 4.320 -0.001 0.000 0.217 58 A C 2.082 179.842 177.584 0.294 0.000 1.181 58 A CA 1.625 53.895 52.037 0.388 0.000 0.623 58 A CB -0.599 18.515 19.000 0.189 0.000 0.818 58 A HN 0.200 nan 8.150 nan 0.000 0.443 59 R N -0.309 120.319 120.500 0.213 0.000 2.127 59 R HA -0.026 4.314 4.340 -0.001 0.000 0.238 59 R C 1.725 178.129 176.300 0.173 0.000 1.134 59 R CA 1.507 57.699 56.100 0.154 0.000 0.975 59 R CB -0.256 30.101 30.300 0.094 0.000 0.865 59 R HN 0.561 nan 8.270 nan 0.000 0.447 60 R N -1.292 119.339 120.500 0.219 0.000 2.388 60 R HA 0.052 4.392 4.340 -0.001 0.000 0.247 60 R C 0.948 177.451 176.300 0.338 0.000 0.931 60 R CA -0.051 56.161 56.100 0.187 0.000 1.082 60 R CB 0.038 30.383 30.300 0.075 0.000 1.135 60 R HN 0.269 nan 8.270 nan 0.000 0.525 61 Y N 1.859 122.333 120.300 0.290 0.000 2.165 61 Y HA -0.260 4.290 4.550 -0.001 0.000 0.286 61 Y C 1.981 178.027 175.900 0.244 0.000 1.155 61 Y CA 1.770 60.061 58.100 0.318 0.000 1.164 61 Y CB 0.201 38.824 38.460 0.272 0.000 0.978 61 Y HN -0.052 nan 8.280 nan 0.000 0.513 62 E N 0.491 120.774 120.200 0.139 0.000 2.072 62 E HA -0.170 4.179 4.350 -0.001 0.000 0.191 62 E C 1.813 178.395 176.600 -0.031 0.000 0.985 62 E CA 1.591 58.008 56.400 0.029 0.000 0.801 62 E CB -0.396 29.375 29.700 0.119 0.000 0.750 62 E HN 0.504 nan 8.360 nan 0.000 0.452 63 D N -0.579 119.806 120.400 -0.025 0.000 2.133 63 D HA -0.192 4.447 4.640 -0.001 0.000 0.195 63 D C 1.738 177.910 176.300 -0.213 0.000 0.997 63 D CA 1.020 54.952 54.000 -0.113 0.000 0.840 63 D CB -0.362 40.324 40.800 -0.190 0.000 0.947 63 D HN 0.230 nan 8.370 nan 0.000 0.452 64 F N 0.728 120.593 119.950 -0.141 0.000 2.146 64 F HA -0.124 4.402 4.527 -0.000 0.000 0.298 64 F C 2.631 178.318 175.800 -0.189 0.000 1.096 64 F CA 0.623 58.520 58.000 -0.171 0.000 1.275 64 F CB -0.058 38.848 39.000 -0.156 0.000 1.008 64 F HN -0.144 nan 8.300 nan 0.000 0.480 65 Q N 0.425 120.168 119.800 -0.095 0.000 2.084 65 Q HA -0.164 4.175 4.340 -0.001 0.000 0.202 65 Q C 2.250 178.221 176.000 -0.047 0.000 0.978 65 Q CA 1.388 57.117 55.803 -0.124 0.000 0.844 65 Q CB -0.534 28.076 28.738 -0.213 0.000 0.898 65 Q HN 0.419 nan 8.270 nan 0.000 0.426 66 R N -0.027 120.446 120.500 -0.044 0.000 2.152 66 R HA -0.006 4.333 4.340 -0.001 0.000 0.232 66 R C 2.086 178.366 176.300 -0.034 0.000 1.117 66 R CA 0.582 56.667 56.100 -0.025 0.000 0.981 66 R CB -0.117 30.172 30.300 -0.018 0.000 0.870 66 R HN 0.229 nan 8.270 nan 0.000 0.451 67 L N -0.383 120.806 121.223 -0.056 0.000 2.591 67 L HA 0.127 4.466 4.340 -0.001 0.000 0.228 67 L C 0.842 177.653 176.870 -0.099 0.000 1.133 67 L CA 0.342 55.122 54.840 -0.100 0.000 0.880 67 L CB 0.140 42.106 42.059 -0.154 0.000 1.033 67 L HN 0.423 nan 8.230 nan 0.000 0.450 68 G N 0.834 109.619 108.800 -0.026 0.000 2.182 68 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.248 68 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.248 68 G C -0.190 174.757 174.900 0.078 0.000 1.042 68 G CA 0.083 45.202 45.100 0.031 0.000 0.775 68 G HN 0.126 nan 8.290 nan 0.000 0.501 69 V N 0.463 120.421 119.914 0.073 0.000 2.487 69 V HA 0.554 4.673 4.120 -0.001 0.000 0.298 69 V C -0.403 175.725 176.094 0.057 0.000 1.028 69 V CA -1.090 61.287 62.300 0.128 0.000 0.860 69 V CB 1.931 33.873 31.823 0.198 0.000 0.991 69 V HN 0.250 nan 8.190 nan 0.000 0.427 70 D N 3.556 123.964 120.400 0.013 0.000 2.277 70 D HA 0.680 5.319 4.640 -0.001 0.000 0.250 70 D C -0.459 175.691 176.300 -0.249 0.000 1.032 70 D CA -0.216 53.740 54.000 -0.074 0.000 0.947 70 D CB 2.101 42.908 40.800 0.011 0.000 1.159 70 D HN 0.294 nan 8.370 nan 0.000 0.460 71 L N 1.164 122.228 121.223 -0.265 0.000 2.346 71 L HA 0.617 4.957 4.340 -0.001 0.000 0.274 71 L C -0.386 176.221 176.870 -0.439 0.000 1.007 71 L CA -0.837 53.728 54.840 -0.457 0.000 0.818 71 L CB 2.110 43.747 42.059 -0.704 0.000 1.284 71 L HN 0.193 nan 8.230 nan 0.000 0.424 72 I N 1.091 121.283 120.570 -0.629 0.000 2.571 72 I HA 0.595 4.765 4.170 -0.001 0.000 0.289 72 I C -0.141 175.371 176.117 -1.007 0.000 1.115 72 I CA -0.149 60.813 61.300 -0.563 0.000 1.045 72 I CB 1.880 39.672 38.000 -0.347 0.000 1.238 72 I HN 0.654 nan 8.210 nan 0.000 0.424 73 G N 6.888 115.179 108.800 -0.848 0.000 2.511 73 G HA2 0.629 4.589 3.960 -0.001 0.000 0.316 73 G HA3 0.629 4.589 3.960 -0.001 0.000 0.316 73 G C -1.564 173.170 174.900 -0.276 0.000 1.210 73 G CA -0.462 44.151 45.100 -0.812 0.000 0.969 73 G HN 0.438 nan 8.290 nan 0.000 0.492 74 L N 0.204 121.398 121.223 -0.049 0.000 2.493 74 L HA 0.781 5.120 4.340 -0.001 0.000 0.265 74 L C -0.934 176.056 176.870 0.200 0.000 0.954 74 L CA -0.694 54.176 54.840 0.050 0.000 0.844 74 L CB 1.336 43.397 42.059 0.003 0.000 1.302 74 L HN 0.673 nan 8.230 nan 0.000 0.405 75 S N 3.450 119.301 115.700 0.251 0.000 2.541 75 S HA 0.695 5.164 4.470 -0.001 0.000 0.271 75 S C -1.180 173.600 174.600 0.301 0.000 1.133 75 S CA -0.422 57.960 58.200 0.302 0.000 0.876 75 S CB 1.808 65.219 63.200 0.351 0.000 1.105 75 S HN 0.439 nan 8.310 nan 0.000 0.470 76 V N 4.595 124.639 119.914 0.216 0.000 2.223 76 V HA 0.499 4.618 4.120 -0.001 0.000 0.249 76 V C -0.329 175.862 176.094 0.162 0.000 1.233 76 V CA -0.033 62.371 62.300 0.174 0.000 1.131 76 V CB -0.531 31.400 31.823 0.179 0.000 1.298 76 V HN 0.767 nan 8.190 nan 0.000 0.498 77 D N 0.874 121.365 120.400 0.151 0.000 2.683 77 D HA 0.256 4.896 4.640 -0.001 0.000 0.246 77 D C -0.300 175.916 176.300 -0.140 0.000 1.238 77 D CA -0.256 53.790 54.000 0.076 0.000 0.759 77 D CB 2.465 43.352 40.800 0.145 0.000 1.349 77 D HN 0.475 nan 8.370 nan 0.000 0.426 78 S N -0.727 114.897 115.700 -0.127 0.000 2.608 78 S HA 0.149 4.619 4.470 -0.001 0.000 0.261 78 S C 1.280 175.566 174.600 -0.525 0.000 1.314 78 S CA -0.481 57.590 58.200 -0.215 0.000 0.992 78 S CB 1.249 64.480 63.200 0.051 0.000 0.935 78 S HN 0.287 nan 8.310 nan 0.000 0.564 79 V N 0.846 120.382 119.914 -0.630 0.000 2.626 79 V HA -0.043 4.076 4.120 -0.001 0.000 0.252 79 V C 1.613 177.445 176.094 -0.437 0.000 1.067 79 V CA 1.612 63.537 62.300 -0.624 0.000 1.081 79 V CB -1.131 30.326 31.823 -0.610 0.000 0.686 79 V HN 0.821 nan 8.190 nan 0.000 0.468 80 F N -0.039 119.908 119.950 -0.005 0.000 2.206 80 F HA -0.070 4.456 4.527 -0.000 0.000 0.298 80 F C 2.668 178.549 175.800 0.136 0.000 1.090 80 F CA 1.400 59.440 58.000 0.066 0.000 1.323 80 F CB -0.820 38.211 39.000 0.051 0.000 1.028 80 F HN 0.057 nan 8.300 nan 0.000 0.492 81 S N -0.868 114.981 115.700 0.249 0.000 2.355 81 S HA -0.188 4.282 4.470 -0.001 0.000 0.222 81 S C 1.778 176.615 174.600 0.395 0.000 1.031 81 S CA 1.196 59.600 58.200 0.340 0.000 0.993 81 S CB -0.467 62.901 63.200 0.280 0.000 0.859 81 S HN 0.342 nan 8.310 nan 0.000 0.453 82 H N 1.616 120.811 119.070 0.209 0.000 2.292 82 H HA -0.090 4.466 4.556 0.000 0.000 0.292 82 H C 2.057 177.505 175.328 0.200 0.000 1.100 82 H CA 1.492 57.688 56.048 0.246 0.000 1.238 82 H CB -0.858 28.982 29.762 0.129 0.000 1.355 82 H HN 0.367 nan 8.280 nan 0.000 0.484 83 I N 0.240 120.981 120.570 0.285 0.000 2.226 83 I HA -0.230 3.939 4.170 -0.001 0.000 0.245 83 I C 2.277 178.543 176.117 0.248 0.000 1.100 83 I CA 1.042 62.467 61.300 0.207 0.000 1.374 83 I CB -0.174 37.927 38.000 0.168 0.000 1.057 83 I HN 0.097 nan 8.210 nan 0.000 0.413 84 K N 0.074 120.671 120.400 0.328 0.000 2.057 84 K HA -0.229 4.090 4.320 -0.001 0.000 0.207 84 K C 1.774 178.659 176.600 0.476 0.000 1.049 84 K CA 1.332 57.870 56.287 0.418 0.000 0.931 84 K CB -0.735 32.081 32.500 0.527 0.000 0.714 84 K HN 0.407 nan 8.250 nan 0.000 0.440 85 W N 2.684 123.973 121.300 -0.019 0.000 2.333 85 W HA -0.147 4.513 4.660 -0.001 0.000 0.316 85 W C 1.788 178.299 176.519 -0.012 0.000 1.215 85 W CA 1.324 58.398 57.345 -0.450 0.000 1.278 85 W CB -0.461 28.583 29.460 -0.694 0.000 1.154 85 W HN 0.011 nan 8.180 nan 0.000 0.486 86 K N -0.088 120.365 120.400 0.089 0.000 2.152 86 K HA -0.234 4.085 4.320 -0.001 0.000 0.206 86 K C 2.041 178.684 176.600 0.070 0.000 1.048 86 K CA 1.775 58.035 56.287 -0.044 0.000 0.933 86 K CB -0.399 32.050 32.500 -0.085 0.000 0.721 86 K HN 0.299 nan 8.250 nan 0.000 0.447 87 E N -0.329 119.976 120.200 0.174 0.000 2.046 87 E HA -0.196 4.154 4.350 -0.001 0.000 0.190 87 E C 1.785 178.532 176.600 0.245 0.000 0.982 87 E CA 0.862 57.367 56.400 0.175 0.000 0.800 87 E CB -0.114 29.714 29.700 0.213 0.000 0.756 87 E HN 0.373 nan 8.360 nan 0.000 0.449 88 W N 1.329 122.761 121.300 0.221 0.000 2.335 88 W HA -0.212 4.447 4.660 -0.001 0.000 0.311 88 W C 1.842 178.518 176.519 0.262 0.000 1.213 88 W CA 1.710 59.250 57.345 0.326 0.000 1.274 88 W CB -0.195 29.498 29.460 0.389 0.000 1.148 88 W HN 0.030 nan 8.180 nan 0.000 0.498 89 I N 0.313 121.172 120.570 0.482 0.000 2.142 89 I HA -0.323 3.846 4.170 -0.001 0.000 0.240 89 I C 2.479 178.609 176.117 0.022 0.000 1.078 89 I CA 2.115 63.588 61.300 0.288 0.000 1.343 89 I CB -0.877 37.218 38.000 0.160 0.000 1.046 89 I HN 0.078 nan 8.210 nan 0.000 0.405 90 E N 1.296 121.498 120.200 0.003 0.000 2.118 90 E HA -0.304 4.045 4.350 -0.001 0.000 0.195 90 E C 2.346 178.890 176.600 -0.092 0.000 0.992 90 E CA 1.442 57.815 56.400 -0.045 0.000 0.804 90 E CB -0.038 29.638 29.700 -0.040 0.000 0.741 90 E HN 0.341 nan 8.360 nan 0.000 0.458 91 R N -0.976 119.450 120.500 -0.124 0.000 2.075 91 R HA -0.086 4.253 4.340 -0.001 0.000 0.226 91 R C 2.043 178.103 176.300 -0.400 0.000 1.114 91 R CA 1.441 57.398 56.100 -0.238 0.000 0.972 91 R CB -0.097 30.059 30.300 -0.239 0.000 0.869 91 R HN 0.340 nan 8.270 nan 0.000 0.437 92 H N -0.778 117.976 119.070 -0.528 0.000 2.516 92 H HA 0.149 4.705 4.556 -0.001 0.000 0.284 92 H C 1.817 176.925 175.328 -0.367 0.000 0.999 92 H CA 1.056 56.734 56.048 -0.615 0.000 1.303 92 H CB 0.620 29.572 29.762 -1.350 0.000 1.452 92 H HN 0.216 nan 8.280 nan 0.000 0.530 93 I N -0.635 119.837 120.570 -0.164 0.000 3.462 93 I HA 0.084 4.254 4.170 -0.001 0.000 0.290 93 I C 1.538 177.636 176.117 -0.031 0.000 1.236 93 I CA 0.664 61.945 61.300 -0.033 0.000 1.418 93 I CB 0.695 38.734 38.000 0.066 0.000 1.102 93 I HN 0.298 nan 8.210 nan 0.000 0.441 94 G N 1.541 110.304 108.800 -0.063 0.000 2.157 94 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.248 94 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.248 94 G C 0.152 175.033 174.900 -0.032 0.000 0.979 94 G CA 0.034 45.102 45.100 -0.052 0.000 0.650 94 G HN 0.165 nan 8.290 nan 0.000 0.529 95 V N 0.926 120.827 119.914 -0.021 0.000 2.417 95 V HA 0.534 4.654 4.120 -0.001 0.000 0.291 95 V C 0.799 176.863 176.094 -0.051 0.000 1.024 95 V CA -0.958 61.331 62.300 -0.018 0.000 0.861 95 V CB 1.681 33.514 31.823 0.016 0.000 0.985 95 V HN 0.385 nan 8.190 nan 0.000 0.436 96 R N 4.597 125.053 120.500 -0.073 0.000 2.298 96 R HA 0.358 4.698 4.340 -0.001 0.000 0.310 96 R C -0.570 175.614 176.300 -0.194 0.000 1.068 96 R CA -0.594 55.433 56.100 -0.122 0.000 0.957 96 R CB 0.527 30.758 30.300 -0.115 0.000 1.003 96 R HN 0.549 nan 8.270 nan 0.000 0.454 97 I N 8.599 128.990 120.570 -0.297 0.000 2.278 97 I HA 0.126 4.296 4.170 -0.001 0.000 0.296 97 I C -1.435 174.306 176.117 -0.627 0.000 1.121 97 I CA -2.392 58.568 61.300 -0.568 0.000 1.267 97 I CB 0.749 38.310 38.000 -0.731 0.000 1.447 97 I HN 0.531 nan 8.210 nan 0.000 0.509 98 P HA -0.009 nan 4.420 nan 0.000 0.240 98 P C 0.134 177.273 177.300 -0.268 0.000 1.190 98 P CA 0.501 63.359 63.100 -0.403 0.000 0.781 98 P CB 0.083 31.449 31.700 -0.557 0.000 0.931 99 F N 0.229 120.060 119.950 -0.198 0.000 2.403 99 F HA 0.769 5.295 4.527 -0.001 0.000 0.326 99 F C -2.587 172.941 175.800 -0.454 0.000 1.081 99 F CA -4.020 53.877 58.000 -0.173 0.000 1.041 99 F CB -0.888 38.052 39.000 -0.100 0.000 1.234 99 F HN -0.329 nan 8.300 nan 0.000 0.503 100 P HA 0.279 nan 4.420 nan 0.000 0.272 100 P C -0.748 176.349 177.300 -0.338 0.000 1.223 100 P CA 0.088 62.773 63.100 -0.691 0.000 0.784 100 P CB 1.307 32.695 31.700 -0.520 0.000 0.923 101 I N 2.566 122.948 120.570 -0.314 0.000 2.436 101 I HA 0.332 4.502 4.170 -0.001 0.000 0.289 101 I C 0.599 176.700 176.117 -0.026 0.000 1.010 101 I CA -1.123 60.052 61.300 -0.207 0.000 1.098 101 I CB 1.484 39.285 38.000 -0.333 0.000 1.266 101 I HN 0.145 nan 8.210 nan 0.000 0.434 102 I N 5.318 125.882 120.570 -0.009 0.000 2.598 102 I HA 0.147 4.317 4.170 -0.001 0.000 0.284 102 I C 0.840 177.123 176.117 0.277 0.000 1.140 102 I CA 0.191 61.533 61.300 0.070 0.000 1.420 102 I CB 0.694 38.704 38.000 0.015 0.000 1.387 102 I HN 0.639 nan 8.210 nan 0.000 0.553 103 A N 4.892 127.811 122.820 0.165 0.000 2.279 103 A HA 0.261 4.581 4.320 -0.001 0.000 0.306 103 A C -0.041 177.563 177.584 0.034 0.000 1.300 103 A CA -0.300 51.755 52.037 0.030 0.000 0.925 103 A CB 0.094 18.940 19.000 -0.257 0.000 1.152 103 A HN 0.728 nan 8.150 nan 0.000 0.544 104 D N 3.472 123.922 120.400 0.084 0.000 3.068 104 D HA 0.272 4.912 4.640 -0.001 0.000 0.327 104 D C -2.421 173.914 176.300 0.059 0.000 1.361 104 D CA -1.716 52.324 54.000 0.066 0.000 0.877 104 D CB 0.592 41.446 40.800 0.090 0.000 1.088 104 D HN 0.300 nan 8.370 nan 0.000 0.489 105 P HA 0.042 nan 4.420 nan 0.000 0.271 105 P C 0.444 177.768 177.300 0.039 0.000 1.218 105 P CA 0.241 63.364 63.100 0.038 0.000 0.780 105 P CB 1.281 32.993 31.700 0.020 0.000 0.901 106 Q N 1.214 121.041 119.800 0.044 0.000 2.261 106 Q HA -0.243 4.096 4.340 -0.001 0.000 0.155 106 Q C 1.018 177.043 176.000 0.043 0.000 0.598 106 Q CA 1.677 57.502 55.803 0.038 0.000 1.376 106 Q CB -2.094 26.661 28.738 0.027 0.000 1.356 106 Q HN 0.986 nan 8.270 nan 0.000 0.947 107 G N -0.220 108.613 108.800 0.054 0.000 2.249 107 G HA2 -0.369 3.591 3.960 -0.001 0.000 0.273 107 G HA3 -0.369 3.591 3.960 -0.001 0.000 0.273 107 G C 0.532 175.458 174.900 0.043 0.000 1.036 107 G CA 1.354 46.491 45.100 0.061 0.000 0.824 107 G HN 0.422 nan 8.290 nan 0.000 0.504 108 T N -0.288 114.285 114.554 0.031 0.000 2.665 108 T HA -0.174 4.175 4.350 -0.001 0.000 0.268 108 T C 2.572 177.280 174.700 0.013 0.000 1.035 108 T CA 1.833 63.944 62.100 0.018 0.000 1.151 108 T CB -0.189 68.686 68.868 0.012 0.000 0.862 108 T HN 0.378 nan 8.240 nan 0.000 0.438 109 V N 1.734 121.658 119.914 0.018 0.000 2.358 109 V HA -0.091 4.028 4.120 -0.001 0.000 0.246 109 V C 2.928 179.029 176.094 0.012 0.000 1.047 109 V CA 1.468 63.773 62.300 0.008 0.000 1.035 109 V CB -1.264 30.572 31.823 0.022 0.000 0.658 109 V HN 0.544 nan 8.190 nan 0.000 0.452 110 A N -0.262 122.585 122.820 0.046 0.000 2.019 110 A HA -0.200 4.120 4.320 -0.001 0.000 0.219 110 A C 2.400 180.028 177.584 0.074 0.000 1.164 110 A CA 1.705 53.788 52.037 0.076 0.000 0.644 110 A CB -0.408 18.655 19.000 0.105 0.000 0.805 110 A HN 0.521 nan 8.150 nan 0.000 0.449 111 R N -1.685 118.842 120.500 0.045 0.000 2.090 111 R HA 0.027 4.367 4.340 -0.001 0.000 0.219 111 R C 2.358 178.667 176.300 0.015 0.000 1.100 111 R CA 0.916 57.038 56.100 0.036 0.000 0.991 111 R CB -0.198 30.116 30.300 0.023 0.000 0.893 111 R HN 0.372 nan 8.270 nan 0.000 0.443 112 R N 1.093 121.586 120.500 -0.010 0.000 2.117 112 R HA -0.090 4.250 4.340 -0.001 0.000 0.243 112 R C 1.479 177.735 176.300 -0.073 0.000 1.143 112 R CA 1.500 57.571 56.100 -0.049 0.000 0.968 112 R CB -0.327 29.930 30.300 -0.071 0.000 0.863 112 R HN 0.200 nan 8.270 nan 0.000 0.444 113 L N -1.369 119.824 121.223 -0.050 0.000 2.607 113 L HA 0.301 4.640 4.340 -0.001 0.000 0.228 113 L C 0.982 177.947 176.870 0.159 0.000 1.123 113 L CA 0.313 55.126 54.840 -0.045 0.000 0.890 113 L CB 0.326 42.282 42.059 -0.172 0.000 1.103 113 L HN 0.514 nan 8.230 nan 0.000 0.468 114 G N 0.660 109.535 108.800 0.126 0.000 2.160 114 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.251 114 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.251 114 G C 0.628 175.698 174.900 0.283 0.000 1.008 114 G CA 0.308 45.501 45.100 0.155 0.000 0.724 114 G HN 0.360 nan 8.290 nan 0.000 0.514 115 L N -0.649 120.758 121.223 0.306 0.000 2.591 115 L HA 0.332 4.671 4.340 -0.001 0.000 0.228 115 L C 1.397 178.473 176.870 0.342 0.000 1.133 115 L CA -0.014 55.060 54.840 0.390 0.000 0.880 115 L CB 0.186 42.434 42.059 0.316 0.000 1.033 115 L HN 0.216 nan 8.230 nan 0.000 0.450 116 L N 0.652 122.023 121.223 0.246 0.000 2.401 116 L HA 0.143 4.483 4.340 -0.001 0.000 0.283 116 L C 0.142 177.129 176.870 0.193 0.000 1.151 116 L CA -0.227 54.727 54.840 0.191 0.000 0.942 116 L CB -0.237 41.885 42.059 0.105 0.000 1.283 116 L HN 0.147 nan 8.230 nan 0.000 0.442 117 H N 0.734 119.831 119.070 0.045 0.000 2.497 117 H HA 0.370 4.925 4.556 -0.001 0.000 0.331 117 H C 0.909 176.245 175.328 0.013 0.000 1.457 117 H CA 0.086 56.139 56.048 0.009 0.000 1.459 117 H CB 0.950 30.710 29.762 -0.003 0.000 1.728 117 H HN 0.484 nan 8.280 nan 0.000 0.691 118 A N 0.176 123.063 122.820 0.111 0.000 1.872 118 A HA -0.123 4.197 4.320 -0.001 0.000 0.214 118 A C 1.615 179.234 177.584 0.058 0.000 1.187 118 A CA 1.441 53.508 52.037 0.050 0.000 0.614 118 A CB -0.822 18.190 19.000 0.020 0.000 0.826 118 A HN 0.864 nan 8.150 nan 0.000 0.442 119 E N 0.490 120.734 120.200 0.074 0.000 2.526 119 E HA -0.045 4.304 4.350 -0.001 0.000 0.206 119 E C 0.867 177.510 176.600 0.071 0.000 1.139 119 E CA 0.979 57.418 56.400 0.065 0.000 0.913 119 E CB -0.218 29.522 29.700 0.067 0.000 0.868 119 E HN 0.525 nan 8.360 nan 0.000 0.564 120 S N 0.342 116.086 115.700 0.074 0.000 3.169 120 S HA 0.480 4.950 4.470 -0.001 0.000 0.174 120 S C 1.637 176.249 174.600 0.020 0.000 0.696 120 S CA -0.052 58.191 58.200 0.070 0.000 0.819 120 S CB -0.154 63.114 63.200 0.114 0.000 0.867 120 S HN 0.438 nan 8.310 nan 0.000 0.680 121 A N 0.410 123.247 122.820 0.029 0.000 2.641 121 A HA -0.361 3.958 4.320 -0.001 0.000 0.232 121 A C 1.788 179.368 177.584 -0.008 0.000 0.411 121 A CA 2.826 54.868 52.037 0.008 0.000 1.104 121 A CB -2.560 16.435 19.000 -0.008 0.000 1.408 121 A HN 0.523 nan 8.150 nan 0.000 0.688 122 T N -1.925 112.594 114.554 -0.058 0.000 3.033 122 T HA 0.234 4.583 4.350 -0.001 0.000 0.248 122 T C 0.550 175.201 174.700 -0.082 0.000 1.040 122 T CA 1.117 63.127 62.100 -0.149 0.000 1.133 122 T CB -0.038 68.634 68.868 -0.326 0.000 0.895 122 T HN 0.755 nan 8.240 nan 0.000 0.465 123 H N 0.706 119.808 119.070 0.054 0.000 2.589 123 H HA 0.330 4.885 4.556 -0.001 0.000 0.335 123 H C -0.435 174.942 175.328 0.082 0.000 1.019 123 H CA -0.772 55.314 56.048 0.063 0.000 1.213 123 H CB 1.320 31.113 29.762 0.052 0.000 1.472 123 H HN -0.019 nan 8.280 nan 0.000 0.508 124 T N 3.626 118.316 114.554 0.227 0.000 2.765 124 T HA -0.048 4.302 4.350 -0.001 0.000 0.275 124 T C 0.865 175.656 174.700 0.153 0.000 1.007 124 T CA -0.047 62.160 62.100 0.178 0.000 1.175 124 T CB -0.390 68.574 68.868 0.161 0.000 0.993 124 T HN 0.436 nan 8.240 nan 0.000 0.510 125 V N 3.640 123.634 119.914 0.133 0.000 3.239 125 V HA 0.048 4.168 4.120 -0.001 0.000 0.297 125 V C 0.951 177.102 176.094 0.094 0.000 1.206 125 V CA -0.360 61.983 62.300 0.072 0.000 1.325 125 V CB 0.182 31.933 31.823 -0.119 0.000 0.981 125 V HN 0.870 nan 8.190 nan 0.000 0.513 126 R N 2.640 123.199 120.500 0.098 0.000 3.268 126 R HA 0.431 4.771 4.340 -0.001 0.000 0.217 126 R C 0.266 176.619 176.300 0.089 0.000 1.568 126 R CA 0.390 56.550 56.100 0.099 0.000 1.322 126 R CB -0.692 29.690 30.300 0.136 0.000 1.280 126 R HN 1.114 nan 8.270 nan 0.000 0.667 127 G N 1.174 110.010 108.800 0.061 0.000 2.417 127 G HA2 0.499 4.459 3.960 -0.001 0.000 0.334 127 G HA3 0.499 4.459 3.960 -0.001 0.000 0.334 127 G C -1.216 173.641 174.900 -0.071 0.000 1.150 127 G CA -0.484 44.552 45.100 -0.107 0.000 0.923 127 G HN 0.260 nan 8.290 nan 0.000 0.485 128 V N 1.400 121.146 119.914 -0.279 0.000 2.531 128 V HA 0.495 4.614 4.120 -0.001 0.000 0.301 128 V C -1.186 174.751 176.094 -0.263 0.000 1.034 128 V CA -0.641 61.614 62.300 -0.075 0.000 0.865 128 V CB 1.318 33.125 31.823 -0.028 0.000 0.995 128 V HN 0.559 nan 8.190 nan 0.000 0.424 129 F N 4.869 124.796 119.950 -0.039 0.000 2.444 129 F HA 0.619 5.145 4.527 -0.000 0.000 0.342 129 F C 0.180 175.914 175.800 -0.110 0.000 1.121 129 F CA -0.900 57.080 58.000 -0.033 0.000 0.997 129 F CB 1.444 40.502 39.000 0.096 0.000 1.130 129 F HN 0.220 nan 8.300 nan 0.000 0.454 130 I N 4.474 125.055 120.570 0.019 0.000 2.330 130 I HA 0.460 4.629 4.170 -0.001 0.000 0.289 130 I C -0.851 175.189 176.117 -0.127 0.000 1.001 130 I CA -0.768 60.521 61.300 -0.018 0.000 1.193 130 I CB 1.306 39.364 38.000 0.098 0.000 1.345 130 I HN 0.204 nan 8.210 nan 0.000 0.461 131 V N 5.195 124.869 119.914 -0.400 0.000 2.604 131 V HA 0.272 4.391 4.120 -0.001 0.000 0.305 131 V C -0.374 175.270 176.094 -0.750 0.000 1.043 131 V CA -0.766 61.166 62.300 -0.613 0.000 0.888 131 V CB 2.067 33.203 31.823 -1.145 0.000 0.995 131 V HN 0.801 nan 8.190 nan 0.000 0.429 132 D N 3.756 123.589 120.400 -0.945 0.000 2.478 132 D HA 0.429 5.068 4.640 -0.001 0.000 0.269 132 D C 1.023 176.765 176.300 -0.930 0.000 1.232 132 D CA -0.077 52.867 54.000 -1.761 0.000 1.059 132 D CB 1.147 40.919 40.800 -1.714 0.000 1.104 132 D HN 0.532 nan 8.370 nan 0.000 0.566 133 A N -0.758 121.574 122.820 -0.813 0.000 2.239 133 A HA -0.022 4.298 4.320 -0.001 0.000 0.209 133 A C 1.735 179.250 177.584 -0.115 0.000 1.171 133 A CA 0.440 52.358 52.037 -0.198 0.000 0.768 133 A CB -0.571 18.456 19.000 0.045 0.000 0.790 133 A HN 0.481 nan 8.150 nan 0.000 0.478 134 R N -1.631 118.756 120.500 -0.190 0.000 2.362 134 R HA 0.242 4.582 4.340 -0.001 0.000 0.227 134 R C 1.151 177.410 176.300 -0.068 0.000 0.905 134 R CA 0.534 56.577 56.100 -0.094 0.000 1.067 134 R CB 0.263 30.507 30.300 -0.092 0.000 1.078 134 R HN 0.596 nan 8.270 nan 0.000 0.516 135 G N 0.874 109.614 108.800 -0.099 0.000 2.141 135 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.242 135 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.242 135 G C 0.025 174.921 174.900 -0.006 0.000 0.982 135 G CA -0.061 45.040 45.100 0.002 0.000 0.662 135 G HN 0.120 nan 8.290 nan 0.000 0.527 136 V N 2.032 121.878 119.914 -0.113 0.000 2.407 136 V HA 0.470 4.590 4.120 -0.001 0.000 0.278 136 V C 1.158 177.180 176.094 -0.121 0.000 1.037 136 V CA -0.774 61.477 62.300 -0.082 0.000 0.900 136 V CB 1.496 33.261 31.823 -0.097 0.000 0.983 136 V HN 0.321 nan 8.190 nan 0.000 0.459 137 I N 6.390 126.957 120.570 -0.005 0.000 2.587 137 I HA 0.135 4.305 4.170 -0.001 0.000 0.284 137 I C 1.269 177.372 176.117 -0.024 0.000 1.134 137 I CA 0.087 61.400 61.300 0.021 0.000 1.410 137 I CB 0.361 38.461 38.000 0.166 0.000 1.392 137 I HN 0.616 nan 8.210 nan 0.000 0.545 138 R N 3.479 123.950 120.500 -0.049 0.000 2.307 138 R HA 0.295 4.635 4.340 -0.001 0.000 0.200 138 R C -0.133 176.180 176.300 0.021 0.000 0.893 138 R CA 0.280 56.372 56.100 -0.014 0.000 1.042 138 R CB 0.435 30.735 30.300 0.000 0.000 1.059 138 R HN 0.583 nan 8.270 nan 0.000 0.530 139 T N 0.690 115.248 114.554 0.006 0.000 2.977 139 T HA 0.492 4.842 4.350 -0.001 0.000 0.345 139 T C -1.076 173.558 174.700 -0.109 0.000 1.562 139 T CA -0.566 61.524 62.100 -0.017 0.000 1.090 139 T CB 2.326 71.206 68.868 0.020 0.000 1.383 139 T HN -0.115 nan 8.240 nan 0.000 0.484 140 M N 3.024 122.522 119.600 -0.170 0.000 2.271 140 M HA 0.564 5.043 4.480 -0.001 0.000 0.285 140 M C -1.597 174.498 176.300 -0.343 0.000 1.059 140 M CA -0.587 54.460 55.300 -0.422 0.000 0.940 140 M CB 2.092 34.434 32.600 -0.431 0.000 1.636 140 M HN 0.315 nan 8.290 nan 0.000 0.460 141 L N 2.954 123.900 121.223 -0.461 0.000 2.365 141 L HA 0.600 4.939 4.340 -0.001 0.000 0.273 141 L C -1.565 175.061 176.870 -0.406 0.000 1.000 141 L CA -0.739 53.977 54.840 -0.207 0.000 0.819 141 L CB 1.657 43.751 42.059 0.059 0.000 1.284 141 L HN 0.596 nan 8.230 nan 0.000 0.418 142 Y N 1.725 122.072 120.300 0.079 0.000 2.526 142 Y HA 0.431 4.980 4.550 -0.001 0.000 0.328 142 Y C -0.603 175.332 175.900 0.059 0.000 0.995 142 Y CA -0.636 57.489 58.100 0.042 0.000 1.304 142 Y CB 0.858 39.275 38.460 -0.073 0.000 1.096 142 Y HN 0.315 nan 8.280 nan 0.000 0.499 143 Y N 4.461 124.797 120.300 0.060 0.000 2.307 143 Y HA 0.374 4.923 4.550 -0.001 0.000 0.324 143 Y C -1.881 174.051 175.900 0.054 0.000 1.238 143 Y CA -2.661 55.469 58.100 0.050 0.000 1.280 143 Y CB 0.615 39.095 38.460 0.034 0.000 1.248 143 Y HN 0.356 nan 8.280 nan 0.000 0.508 144 P HA 0.128 nan 4.420 nan 0.000 0.274 144 P C 0.037 177.415 177.300 0.129 0.000 1.246 144 P CA -0.193 62.971 63.100 0.105 0.000 0.795 144 P CB 0.913 32.651 31.700 0.063 0.000 1.006 145 M N 0.249 119.910 119.600 0.103 0.000 2.374 145 M HA -0.122 4.358 4.480 -0.001 0.000 0.264 145 M C 1.650 178.005 176.300 0.092 0.000 1.067 145 M CA 1.469 56.829 55.300 0.101 0.000 1.103 145 M CB -0.418 32.236 32.600 0.092 0.000 1.402 145 M HN 0.424 nan 8.290 nan 0.000 0.444 146 E N 0.108 120.357 120.200 0.082 0.000 2.465 146 E HA 0.042 4.391 4.350 -0.001 0.000 0.191 146 E C 0.046 176.693 176.600 0.078 0.000 1.053 146 E CA 0.262 56.702 56.400 0.068 0.000 0.869 146 E CB 0.210 29.941 29.700 0.051 0.000 0.977 146 E HN 0.378 nan 8.360 nan 0.000 0.483 147 L N 1.505 122.797 121.223 0.114 0.000 2.406 147 L HA 0.502 4.842 4.340 -0.001 0.000 0.270 147 L C -0.089 176.884 176.870 0.170 0.000 0.982 147 L CA -0.533 54.392 54.840 0.141 0.000 0.843 147 L CB 1.598 43.755 42.059 0.164 0.000 1.225 147 L HN 0.068 nan 8.230 nan 0.000 0.412 148 G N 4.313 113.174 108.800 0.102 0.000 2.491 148 G HA2 0.193 4.153 3.960 -0.001 0.000 0.238 148 G HA3 0.193 4.153 3.960 -0.001 0.000 0.238 148 G C 0.105 174.985 174.900 -0.035 0.000 1.277 148 G CA -0.383 44.742 45.100 0.042 0.000 0.851 148 G HN 0.718 nan 8.290 nan 0.000 0.573 149 R N -0.314 120.049 120.500 -0.229 0.000 2.774 149 R HA 0.227 4.566 4.340 -0.001 0.000 0.269 149 R C -0.305 175.820 176.300 -0.293 0.000 1.068 149 R CA -0.607 55.187 56.100 -0.509 0.000 1.180 149 R CB 0.494 30.402 30.300 -0.652 0.000 1.077 149 R HN 0.333 nan 8.270 nan 0.000 0.513 150 L N 2.437 123.496 121.223 -0.273 0.000 2.297 150 L HA 0.146 4.486 4.340 -0.001 0.000 0.277 150 L C 0.426 177.143 176.870 -0.255 0.000 1.040 150 L CA 0.067 54.800 54.840 -0.179 0.000 0.867 150 L CB 1.530 43.557 42.059 -0.054 0.000 1.244 150 L HN 0.522 nan 8.230 nan 0.000 0.433 151 V N 3.050 122.747 119.914 -0.361 0.000 2.626 151 V HA -0.139 3.980 4.120 -0.001 0.000 0.252 151 V C 1.573 177.491 176.094 -0.294 0.000 1.067 151 V CA 1.432 63.440 62.300 -0.487 0.000 1.081 151 V CB -0.620 30.732 31.823 -0.785 0.000 0.686 151 V HN 0.727 nan 8.190 nan 0.000 0.468 152 D N 0.115 120.377 120.400 -0.230 0.000 2.219 152 D HA -0.168 4.472 4.640 -0.001 0.000 0.205 152 D C 2.174 178.378 176.300 -0.160 0.000 0.970 152 D CA 1.221 55.100 54.000 -0.202 0.000 0.851 152 D CB 0.074 40.815 40.800 -0.098 0.000 0.943 152 D HN 0.519 nan 8.370 nan 0.000 0.488 153 E N 0.878 121.016 120.200 -0.104 0.000 2.152 153 E HA -0.075 4.275 4.350 -0.001 0.000 0.192 153 E C 2.030 178.600 176.600 -0.050 0.000 0.983 153 E CA 0.543 56.915 56.400 -0.046 0.000 0.818 153 E CB -0.280 29.417 29.700 -0.004 0.000 0.758 153 E HN 0.287 nan 8.360 nan 0.000 0.467 154 I N -0.006 120.520 120.570 -0.072 0.000 2.353 154 I HA -0.203 3.967 4.170 -0.001 0.000 0.248 154 I C 2.131 178.221 176.117 -0.045 0.000 1.119 154 I CA 0.625 61.930 61.300 0.009 0.000 1.417 154 I CB -0.133 37.934 38.000 0.112 0.000 1.078 154 I HN 0.144 nan 8.210 nan 0.000 0.421 155 L N 0.190 121.231 121.223 -0.303 0.000 2.056 155 L HA -0.177 4.163 4.340 -0.001 0.000 0.207 155 L C 2.774 179.402 176.870 -0.404 0.000 1.078 155 L CA 1.209 55.638 54.840 -0.685 0.000 0.749 155 L CB -0.524 40.645 42.059 -1.483 0.000 0.901 155 L HN 0.198 nan 8.230 nan 0.000 0.433 156 R N 0.652 121.043 120.500 -0.182 0.000 2.096 156 R HA -0.162 4.178 4.340 -0.001 0.000 0.235 156 R C 2.282 178.625 176.300 0.072 0.000 1.127 156 R CA 1.441 57.603 56.100 0.104 0.000 0.968 156 R CB -0.233 30.159 30.300 0.153 0.000 0.861 156 R HN 0.304 nan 8.270 nan 0.000 0.440 157 I N 0.580 121.161 120.570 0.018 0.000 2.179 157 I HA -0.274 3.896 4.170 -0.001 0.000 0.242 157 I C 2.479 178.587 176.117 -0.016 0.000 1.088 157 I CA 1.445 62.761 61.300 0.027 0.000 1.357 157 I CB -0.273 37.755 38.000 0.046 0.000 1.051 157 I HN 0.162 nan 8.210 nan 0.000 0.409 158 V N -0.329 119.536 119.914 -0.083 0.000 2.453 158 V HA -0.216 3.904 4.120 -0.001 0.000 0.247 158 V C 2.524 178.413 176.094 -0.341 0.000 1.048 158 V CA 1.884 64.016 62.300 -0.282 0.000 1.049 158 V CB -0.638 30.952 31.823 -0.388 0.000 0.672 158 V HN 0.304 nan 8.190 nan 0.000 0.457 159 K N 1.843 122.142 120.400 -0.169 0.000 2.032 159 K HA -0.041 4.279 4.320 -0.001 0.000 0.209 159 K C 2.126 178.679 176.600 -0.079 0.000 1.048 159 K CA 2.351 58.599 56.287 -0.065 0.000 0.927 159 K CB -1.097 31.508 32.500 0.175 0.000 0.712 159 K HN 0.590 nan 8.250 nan 0.000 0.441 160 A N 0.120 122.907 122.820 -0.054 0.000 1.930 160 A HA -0.055 4.264 4.320 -0.001 0.000 0.217 160 A C 2.023 179.494 177.584 -0.187 0.000 1.175 160 A CA 1.276 53.187 52.037 -0.210 0.000 0.627 160 A CB -0.545 18.379 19.000 -0.126 0.000 0.815 160 A HN 0.302 nan 8.150 nan 0.000 0.443 161 L N -0.093 121.074 121.223 -0.093 0.000 2.093 161 L HA -0.096 4.243 4.340 -0.001 0.000 0.208 161 L C 2.300 179.182 176.870 0.020 0.000 1.085 161 L CA 1.770 56.617 54.840 0.012 0.000 0.755 161 L CB -0.675 41.493 42.059 0.183 0.000 0.904 161 L HN 0.357 nan 8.230 nan 0.000 0.435 162 K N -0.858 119.476 120.400 -0.111 0.000 2.001 162 K HA -0.124 4.196 4.320 -0.001 0.000 0.208 162 K C 2.053 178.621 176.600 -0.054 0.000 1.048 162 K CA 1.136 57.376 56.287 -0.078 0.000 0.932 162 K CB -0.296 32.078 32.500 -0.211 0.000 0.715 162 K HN 0.230 nan 8.250 nan 0.000 0.437 163 L N 0.293 121.449 121.223 -0.112 0.000 2.013 163 L HA -0.206 4.133 4.340 -0.001 0.000 0.212 163 L C 2.601 179.396 176.870 -0.125 0.000 1.073 163 L CA 1.654 56.415 54.840 -0.131 0.000 0.753 163 L CB -1.218 40.699 42.059 -0.237 0.000 0.890 163 L HN 0.399 nan 8.230 nan 0.000 0.432 164 G N -0.167 108.542 108.800 -0.152 0.000 2.476 164 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.218 164 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.218 164 G C 1.105 175.985 174.900 -0.034 0.000 1.164 164 G CA 1.236 46.273 45.100 -0.105 0.000 0.768 164 G HN 0.329 nan 8.290 nan 0.000 0.560 165 D N 0.426 120.834 120.400 0.013 0.000 2.097 165 D HA -0.099 4.540 4.640 -0.001 0.000 0.197 165 D C 3.022 179.343 176.300 0.035 0.000 0.984 165 D CA 1.735 55.763 54.000 0.047 0.000 0.826 165 D CB -0.434 40.435 40.800 0.115 0.000 0.973 165 D HN 0.463 nan 8.370 nan 0.000 0.460 166 S N -0.284 115.433 115.700 0.029 0.000 2.414 166 S HA -0.050 4.420 4.470 -0.001 0.000 0.227 166 S C 1.658 176.268 174.600 0.016 0.000 1.022 166 S CA 0.368 58.584 58.200 0.028 0.000 0.958 166 S CB -0.143 63.074 63.200 0.028 0.000 0.797 166 S HN 0.040 nan 8.310 nan 0.000 0.493 167 L N 1.154 122.376 121.223 -0.000 0.000 2.558 167 L HA 0.369 4.708 4.340 -0.001 0.000 0.225 167 L C 0.491 177.364 176.870 0.004 0.000 1.128 167 L CA 0.545 55.387 54.840 0.003 0.000 0.868 167 L CB -1.069 40.983 42.059 -0.012 0.000 1.006 167 L HN 0.254 nan 8.230 nan 0.000 0.454 168 K N 0.873 121.273 120.400 -0.001 0.000 3.244 168 K HA -0.194 4.126 4.320 -0.001 0.000 0.270 168 K C -0.188 176.401 176.600 -0.019 0.000 1.016 168 K CA 0.442 56.728 56.287 -0.001 0.000 0.754 168 K CB -1.261 31.249 32.500 0.016 0.000 1.326 168 K HN 0.241 nan 8.250 nan 0.000 0.465 169 R N -0.741 119.733 120.500 -0.043 0.000 2.837 169 R HA 0.692 5.031 4.340 -0.001 0.000 0.271 169 R C -0.274 175.974 176.300 -0.087 0.000 0.993 169 R CA -0.434 55.627 56.100 -0.065 0.000 0.931 169 R CB 2.039 32.294 30.300 -0.075 0.000 1.206 169 R HN 0.264 nan 8.270 nan 0.000 0.474 170 A N 1.046 123.810 122.820 -0.092 0.000 2.294 170 A HA 0.670 4.990 4.320 -0.001 0.000 0.330 170 A C -0.602 176.893 177.584 -0.148 0.000 1.133 170 A CA -0.562 51.412 52.037 -0.105 0.000 0.836 170 A CB 1.157 20.105 19.000 -0.086 0.000 1.190 170 A HN 0.303 nan 8.150 nan 0.000 0.492 171 V N 3.248 123.067 119.914 -0.157 0.000 2.384 171 V HA 0.404 4.524 4.120 -0.001 0.000 0.287 171 V C -2.005 174.039 176.094 -0.084 0.000 1.020 171 V CA -1.233 60.942 62.300 -0.208 0.000 0.850 171 V CB 1.142 32.801 31.823 -0.274 0.000 0.987 171 V HN 0.915 nan 8.190 nan 0.000 0.436 172 P HA 0.276 nan 4.420 nan 0.000 0.272 172 P C -0.200 177.148 177.300 0.080 0.000 1.240 172 P CA -0.228 62.887 63.100 0.025 0.000 0.791 172 P CB 0.746 32.478 31.700 0.054 0.000 0.978 173 A N 1.659 124.508 122.820 0.049 0.000 2.565 173 A HA 0.049 4.369 4.320 -0.001 0.000 0.237 173 A C 0.750 178.382 177.584 0.081 0.000 1.053 173 A CA 0.554 52.626 52.037 0.058 0.000 0.755 173 A CB -0.872 18.148 19.000 0.033 0.000 0.980 173 A HN 0.720 nan 8.150 nan 0.000 0.506 174 D N -0.857 119.594 120.400 0.085 0.000 3.079 174 D HA -0.181 4.458 4.640 -0.001 0.000 0.214 174 D C -0.137 176.218 176.300 0.091 0.000 1.145 174 D CA 1.578 55.617 54.000 0.066 0.000 0.958 174 D CB -1.942 38.869 40.800 0.019 0.000 1.117 174 D HN 0.807 nan 8.370 nan 0.000 0.416 175 W N 2.739 124.024 121.300 -0.025 0.000 2.377 175 W HA 0.092 4.752 4.660 -0.001 0.000 0.341 175 W C -1.326 175.181 176.519 -0.020 0.000 1.240 175 W CA -0.364 56.964 57.345 -0.027 0.000 1.311 175 W CB 0.491 29.936 29.460 -0.025 0.000 1.175 175 W HN -0.085 nan 8.180 nan 0.000 0.571 176 P HA 0.010 nan 4.420 nan 0.000 0.255 176 P C -0.458 176.438 177.300 -0.672 0.000 1.357 176 P CA 0.642 62.735 63.100 -1.678 0.000 0.839 176 P CB 0.263 30.935 31.700 -1.714 0.000 1.356 177 N N 0.718 119.204 118.700 -0.356 0.000 2.535 177 N HA 0.050 4.789 4.740 -0.001 0.000 0.294 177 N C 0.005 175.447 175.510 -0.112 0.000 1.408 177 N CA -0.162 52.767 53.050 -0.202 0.000 0.927 177 N CB -0.225 38.169 38.487 -0.156 0.000 1.276 177 N HN 0.219 nan 8.380 nan 0.000 0.505 178 N N 1.214 119.863 118.700 -0.085 0.000 2.497 178 N HA -0.017 4.723 4.740 -0.001 0.000 0.268 178 N C 0.567 176.039 175.510 -0.064 0.000 1.171 178 N CA 0.188 53.215 53.050 -0.037 0.000 0.948 178 N CB 1.256 39.748 38.487 0.008 0.000 1.069 178 N HN 0.095 nan 8.380 nan 0.000 0.460 179 E N 3.228 123.398 120.200 -0.050 0.000 2.160 179 E HA -0.162 4.188 4.350 -0.001 0.000 0.195 179 E C 1.458 178.008 176.600 -0.082 0.000 0.991 179 E CA 1.451 57.818 56.400 -0.056 0.000 0.810 179 E CB 0.056 29.733 29.700 -0.037 0.000 0.742 179 E HN 0.680 nan 8.360 nan 0.000 0.466 180 I N 0.234 120.739 120.570 -0.107 0.000 2.339 180 I HA -0.057 4.112 4.170 -0.001 0.000 0.245 180 I C 2.181 178.123 176.117 -0.293 0.000 1.096 180 I CA 0.942 62.131 61.300 -0.186 0.000 1.408 180 I CB -0.039 37.843 38.000 -0.196 0.000 1.092 180 I HN 0.129 nan 8.210 nan 0.000 0.423 181 I N -2.636 117.734 120.570 -0.334 0.000 4.225 181 I HA 0.551 4.721 4.170 -0.001 0.000 0.327 181 I C 1.138 177.130 176.117 -0.208 0.000 1.422 181 I CA 0.094 61.098 61.300 -0.493 0.000 1.150 181 I CB 0.412 37.724 38.000 -1.147 0.000 1.192 181 I HN 0.248 nan 8.210 nan 0.000 0.440 182 G N 3.884 112.607 108.800 -0.127 0.000 2.601 182 G HA2 -0.400 3.560 3.960 -0.001 0.000 0.306 182 G HA3 -0.400 3.560 3.960 -0.001 0.000 0.306 182 G C 0.658 175.503 174.900 -0.090 0.000 1.172 182 G CA 0.871 45.914 45.100 -0.094 0.000 0.966 182 G HN 0.757 nan 8.290 nan 0.000 0.542 183 E N 1.520 121.695 120.200 -0.043 0.000 2.481 183 E HA 0.436 4.785 4.350 -0.001 0.000 0.198 183 E C 1.296 178.146 176.600 0.417 0.000 1.027 183 E CA 0.257 56.655 56.400 -0.003 0.000 0.900 183 E CB 0.140 29.783 29.700 -0.094 0.000 0.993 183 E HN 0.954 nan 8.360 nan 0.000 0.482 184 G N 1.678 110.627 108.800 0.249 0.000 2.562 184 G HA2 0.240 4.200 3.960 -0.001 0.000 0.233 184 G HA3 0.240 4.200 3.960 -0.001 0.000 0.233 184 G C -0.373 174.689 174.900 0.270 0.000 1.266 184 G CA -0.161 45.108 45.100 0.281 0.000 0.852 184 G HN 0.137 nan 8.290 nan 0.000 0.581 185 L N 0.968 122.329 121.223 0.231 0.000 2.342 185 L HA 0.452 4.791 4.340 -0.001 0.000 0.271 185 L C 0.118 177.062 176.870 0.123 0.000 1.008 185 L CA -0.885 53.995 54.840 0.067 0.000 0.818 185 L CB 2.197 44.231 42.059 -0.041 0.000 1.296 185 L HN 0.352 nan 8.230 nan 0.000 0.427 186 I N 2.504 123.088 120.570 0.024 0.000 2.352 186 I HA 0.130 4.299 4.170 -0.001 0.000 0.290 186 I C -0.063 176.025 176.117 -0.048 0.000 1.036 186 I CA -0.656 60.656 61.300 0.018 0.000 1.336 186 I CB 1.454 39.394 38.000 -0.099 0.000 1.407 186 I HN 0.227 nan 8.210 nan 0.000 0.497 187 V N 8.600 128.452 119.914 -0.103 0.000 2.529 187 V HA 0.059 4.179 4.120 -0.001 0.000 0.292 187 V C -1.979 174.057 176.094 -0.097 0.000 1.028 187 V CA -1.330 60.853 62.300 -0.195 0.000 1.074 187 V CB -0.335 31.194 31.823 -0.491 0.000 0.958 187 V HN 0.606 nan 8.190 nan 0.000 0.481 188 P HA 0.137 nan 4.420 nan 0.000 0.264 188 P C -2.328 174.991 177.300 0.032 0.000 1.183 188 P CA -0.646 62.447 63.100 -0.012 0.000 0.763 188 P CB -0.213 31.488 31.700 0.001 0.000 0.807 189 P HA 0.251 nan 4.420 nan 0.000 0.274 189 P C -2.524 174.901 177.300 0.209 0.000 1.237 189 P CA -1.643 61.554 63.100 0.162 0.000 0.793 189 P CB -0.729 31.085 31.700 0.189 0.000 0.977 190 P HA 0.070 nan 4.420 nan 0.000 0.267 190 P C 0.677 178.133 177.300 0.260 0.000 1.200 190 P CA 0.290 63.550 63.100 0.267 0.000 0.772 190 P CB 0.041 31.927 31.700 0.309 0.000 0.855 191 T N -3.392 111.246 114.554 0.140 0.000 3.043 191 T HA 0.227 4.576 4.350 -0.001 0.000 0.272 191 T C 0.369 175.092 174.700 0.039 0.000 0.990 191 T CA -0.022 62.140 62.100 0.102 0.000 0.897 191 T CB -0.447 68.465 68.868 0.074 0.000 1.111 191 T HN 0.543 nan 8.240 nan 0.000 0.529 192 T N -1.645 112.913 114.554 0.008 0.000 2.896 192 T HA 0.561 4.911 4.350 -0.001 0.000 0.297 192 T C 0.459 175.095 174.700 -0.107 0.000 1.108 192 T CA -0.670 61.406 62.100 -0.040 0.000 1.004 192 T CB 2.522 71.378 68.868 -0.020 0.000 1.159 192 T HN -0.080 nan 8.240 nan 0.000 0.499 193 E N 0.336 120.454 120.200 -0.136 0.000 2.077 193 E HA -0.120 4.230 4.350 -0.001 0.000 0.193 193 E C 1.300 177.816 176.600 -0.139 0.000 0.989 193 E CA 1.513 57.797 56.400 -0.194 0.000 0.800 193 E CB -0.011 29.598 29.700 -0.153 0.000 0.746 193 E HN 0.659 nan 8.360 nan 0.000 0.452 194 D N 0.294 120.647 120.400 -0.078 0.000 2.104 194 D HA -0.192 4.448 4.640 -0.001 0.000 0.194 194 D C 1.896 178.179 176.300 -0.028 0.000 0.994 194 D CA 1.022 54.995 54.000 -0.045 0.000 0.830 194 D CB -0.208 40.577 40.800 -0.025 0.000 0.959 194 D HN 0.213 nan 8.370 nan 0.000 0.452 195 Q N -0.044 119.745 119.800 -0.018 0.000 2.050 195 Q HA -0.105 4.235 4.340 -0.001 0.000 0.202 195 Q C 2.205 178.227 176.000 0.036 0.000 0.980 195 Q CA 1.391 57.208 55.803 0.022 0.000 0.840 195 Q CB -0.131 28.633 28.738 0.043 0.000 0.898 195 Q HN 0.229 nan 8.270 nan 0.000 0.424 196 A N 0.948 123.753 122.820 -0.025 0.000 1.978 196 A HA -0.235 4.084 4.320 -0.001 0.000 0.220 196 A C 1.997 179.574 177.584 -0.011 0.000 1.170 196 A CA 1.535 53.554 52.037 -0.030 0.000 0.636 196 A CB -0.489 18.221 19.000 -0.484 0.000 0.810 196 A HN 0.237 nan 8.150 nan 0.000 0.448 197 R N -0.737 119.731 120.500 -0.053 0.000 2.057 197 R HA -0.016 4.324 4.340 -0.001 0.000 0.229 197 R C 2.480 178.792 176.300 0.020 0.000 1.136 197 R CA 1.201 57.290 56.100 -0.019 0.000 0.952 197 R CB -0.432 29.846 30.300 -0.038 0.000 0.848 197 R HN 0.443 nan 8.270 nan 0.000 0.430 198 A N 1.467 124.299 122.820 0.021 0.000 1.884 198 A HA -0.306 4.013 4.320 -0.001 0.000 0.219 198 A C 2.141 179.759 177.584 0.057 0.000 1.197 198 A CA 2.130 54.186 52.037 0.033 0.000 0.637 198 A CB -0.702 18.317 19.000 0.033 0.000 0.827 198 A HN 0.408 nan 8.150 nan 0.000 0.450 199 R N -1.242 119.317 120.500 0.098 0.000 2.091 199 R HA -0.127 4.213 4.340 -0.001 0.000 0.238 199 R C 2.093 178.467 176.300 0.124 0.000 1.136 199 R CA 2.162 58.351 56.100 0.149 0.000 0.959 199 R CB -0.349 30.081 30.300 0.217 0.000 0.856 199 R HN 0.441 nan 8.270 nan 0.000 0.437 200 M N 0.411 120.081 119.600 0.117 0.000 2.156 200 M HA -0.072 4.407 4.480 -0.001 0.000 0.264 200 M C 1.942 178.268 176.300 0.044 0.000 1.067 200 M CA 1.720 57.078 55.300 0.096 0.000 1.131 200 M CB -0.761 31.910 32.600 0.120 0.000 1.368 200 M HN 0.265 nan 8.290 nan 0.000 0.416 201 E N 0.213 120.432 120.200 0.031 0.000 2.150 201 E HA -0.123 4.226 4.350 -0.001 0.000 0.193 201 E C 1.969 178.563 176.600 -0.009 0.000 0.985 201 E CA 1.477 57.883 56.400 0.009 0.000 0.814 201 E CB -0.083 29.621 29.700 0.007 0.000 0.752 201 E HN 0.519 nan 8.360 nan 0.000 0.466 202 S N 0.003 115.695 115.700 -0.013 0.000 2.481 202 S HA -0.029 4.441 4.470 -0.001 0.000 0.231 202 S C 1.802 176.357 174.600 -0.076 0.000 0.996 202 S CA 0.617 58.790 58.200 -0.045 0.000 0.942 202 S CB -0.339 62.829 63.200 -0.053 0.000 0.768 202 S HN 0.340 nan 8.310 nan 0.000 0.520 203 G N 2.249 111.013 108.800 -0.060 0.000 2.402 203 G HA2 -0.382 3.577 3.960 -0.001 0.000 0.300 203 G HA3 -0.382 3.577 3.960 -0.001 0.000 0.300 203 G C 0.645 175.454 174.900 -0.153 0.000 0.987 203 G CA 0.859 45.911 45.100 -0.081 0.000 0.881 203 G HN 0.895 nan 8.290 nan 0.000 0.512 204 Q N -1.856 117.785 119.800 -0.264 0.000 2.435 204 Q HA 0.200 4.540 4.340 -0.001 0.000 0.207 204 Q C 0.511 176.184 176.000 -0.545 0.000 0.956 204 Q CA 0.524 56.060 55.803 -0.446 0.000 0.917 204 Q CB 0.150 28.504 28.738 -0.640 0.000 0.997 204 Q HN 0.638 nan 8.270 nan 0.000 0.497 205 Y N 0.314 120.542 120.300 -0.121 0.000 2.509 205 Y HA 0.508 5.057 4.550 -0.001 0.000 0.341 205 Y C -0.024 175.669 175.900 -0.346 0.000 1.038 205 Y CA -1.733 56.241 58.100 -0.210 0.000 1.089 205 Y CB 1.160 39.521 38.460 -0.164 0.000 1.241 205 Y HN -0.204 nan 8.280 nan 0.000 0.468 206 R N 1.365 121.611 120.500 -0.423 0.000 2.640 206 R HA 0.315 4.654 4.340 -0.001 0.000 0.270 206 R C -0.464 175.326 176.300 -0.849 0.000 1.024 206 R CA 0.223 55.826 56.100 -0.829 0.000 1.085 206 R CB 0.239 29.604 30.300 -1.559 0.000 0.963 206 R HN 0.769 nan 8.270 nan 0.000 0.426 207 S N 1.116 116.470 115.700 -0.577 0.000 2.547 207 S HA 0.398 4.868 4.470 -0.001 0.000 0.270 207 S C -0.611 173.892 174.600 -0.161 0.000 1.150 207 S CA -0.904 57.135 58.200 -0.267 0.000 0.850 207 S CB 1.255 64.392 63.200 -0.105 0.000 1.118 207 S HN 0.284 nan 8.310 nan 0.000 0.461 208 L N 1.218 122.342 121.223 -0.165 0.000 2.609 208 L HA 0.612 4.951 4.340 -0.001 0.000 0.230 208 L C 0.207 176.889 176.870 -0.315 0.000 1.087 208 L CA 1.080 55.757 54.840 -0.272 0.000 0.874 208 L CB -0.270 41.480 42.059 -0.515 0.000 1.114 208 L HN 0.948 nan 8.230 nan 0.000 0.488 209 D N -3.005 117.164 120.400 -0.385 0.000 2.764 209 D HA 0.029 4.669 4.640 -0.001 0.000 0.293 209 D C 0.250 176.317 176.300 -0.390 0.000 1.287 209 D CA -0.383 53.338 54.000 -0.465 0.000 0.768 209 D CB 0.185 40.438 40.800 -0.911 0.000 1.288 209 D HN -0.034 nan 8.370 nan 0.000 0.426 210 W N 1.115 122.363 121.300 -0.086 0.000 2.392 210 W HA -0.026 4.634 4.660 -0.001 0.000 0.279 210 W C 1.322 177.900 176.519 0.098 0.000 1.225 210 W CA 0.597 57.967 57.345 0.042 0.000 1.233 210 W CB -0.968 28.568 29.460 0.126 0.000 1.122 210 W HN 0.529 nan 8.180 nan 0.000 0.561 211 W N -1.269 119.655 121.300 -0.626 0.000 3.256 211 W HA 0.294 4.954 4.660 -0.001 0.000 0.269 211 W C -0.290 176.147 176.519 -0.137 0.000 1.310 211 W CA -0.663 56.400 57.345 -0.470 0.000 1.673 211 W CB -1.559 27.296 29.460 -1.008 0.000 1.115 211 W HN -0.154 nan 8.180 nan 0.000 0.686 212 F N 2.312 121.883 119.950 -0.633 0.000 2.564 212 F HA 0.434 4.960 4.527 -0.001 0.000 0.361 212 F C -0.733 174.999 175.800 -0.114 0.000 1.161 212 F CA -0.435 57.316 58.000 -0.416 0.000 1.198 212 F CB 0.212 38.747 39.000 -0.776 0.000 1.424 212 F HN -0.329 nan 8.300 nan 0.000 0.517 213 C N 2.580 122.062 119.300 0.303 0.000 2.529 213 C HA 0.742 5.201 4.460 -0.001 0.000 0.329 213 C C -0.861 174.311 174.990 0.304 0.000 1.194 213 C CA -0.626 58.506 59.018 0.190 0.000 1.779 213 C CB 0.751 28.471 27.740 -0.034 0.000 2.322 213 C HN 0.947 nan 8.230 nan 0.000 0.500 214 W N 1.959 123.263 121.300 0.008 0.000 2.989 214 W HA 0.701 5.361 4.660 -0.001 0.000 0.344 214 W C -1.688 174.878 176.519 0.078 0.000 1.233 214 W CA -0.605 56.742 57.345 0.003 0.000 1.187 214 W CB 0.479 30.008 29.460 0.116 0.000 1.443 214 W HN 0.672 nan 8.180 nan 0.000 0.573 215 D N -0.574 120.021 120.400 0.325 0.000 2.812 215 D HA 0.535 5.174 4.640 -0.001 0.000 0.318 215 D C -0.816 175.700 176.300 0.361 0.000 1.234 215 D CA -0.423 53.723 54.000 0.243 0.000 0.989 215 D CB 1.172 42.106 40.800 0.225 0.000 1.442 215 D HN 0.532 nan 8.370 nan 0.000 0.537 216 T N -2.462 112.241 114.554 0.249 0.000 3.401 216 T HA 0.444 4.793 4.350 -0.001 0.000 0.341 216 T C -1.996 172.801 174.700 0.161 0.000 1.674 216 T CA -0.979 61.257 62.100 0.227 0.000 1.600 216 T CB 0.728 69.719 68.868 0.205 0.000 0.974 216 T HN 0.266 nan 8.240 nan 0.000 0.672 217 P HA 0.340 nan 4.420 nan 0.000 0.249 217 P C 0.440 177.798 177.300 0.097 0.000 1.229 217 P CA -0.137 63.027 63.100 0.106 0.000 0.788 217 P CB 0.052 31.806 31.700 0.090 0.000 1.072 218 A N 0.900 123.798 122.820 0.131 0.000 2.327 218 A HA 0.489 4.809 4.320 -0.001 0.000 0.283 218 A C 0.804 178.458 177.584 0.117 0.000 1.127 218 A CA -0.253 51.865 52.037 0.136 0.000 0.810 218 A CB 0.227 19.372 19.000 0.243 0.000 1.066 218 A HN 0.269 nan 8.150 nan 0.000 0.492 219 S N 1.717 117.468 115.700 0.085 0.000 2.596 219 S HA 0.106 4.576 4.470 -0.001 0.000 0.260 219 S C 1.233 175.864 174.600 0.051 0.000 1.336 219 S CA 0.242 58.476 58.200 0.057 0.000 0.993 219 S CB 0.503 63.726 63.200 0.038 0.000 0.923 219 S HN 0.852 nan 8.310 nan 0.000 0.567 220 R N 0.327 120.842 120.500 0.025 0.000 2.148 220 R HA -0.103 4.237 4.340 -0.001 0.000 0.223 220 R C 0.660 176.951 176.300 -0.015 0.000 1.088 220 R CA 1.601 57.703 56.100 0.003 0.000 0.985 220 R CB -0.563 29.733 30.300 -0.006 0.000 0.880 220 R HN 0.752 nan 8.270 nan 0.000 0.451 221 D N 0.827 121.222 120.400 -0.009 0.000 2.149 221 D HA -0.114 4.525 4.640 -0.001 0.000 0.201 221 D C 1.288 177.569 176.300 -0.031 0.000 0.972 221 D CA 0.896 54.879 54.000 -0.028 0.000 0.835 221 D CB -0.211 40.576 40.800 -0.022 0.000 0.966 221 D HN 0.251 nan 8.370 nan 0.000 0.476 222 D N 0.600 121.007 120.400 0.013 0.000 2.084 222 D HA -0.106 4.533 4.640 -0.001 0.000 0.194 222 D C 2.373 178.714 176.300 0.069 0.000 0.990 222 D CA 0.551 54.585 54.000 0.057 0.000 0.826 222 D CB -0.310 40.560 40.800 0.117 0.000 0.971 222 D HN 0.047 nan 8.370 nan 0.000 0.453 223 V N 1.355 121.302 119.914 0.055 0.000 2.255 223 V HA -0.254 3.865 4.120 -0.001 0.000 0.247 223 V C 2.320 178.298 176.094 -0.193 0.000 1.051 223 V CA 1.876 64.124 62.300 -0.087 0.000 1.018 223 V CB -0.537 31.233 31.823 -0.088 0.000 0.641 223 V HN 0.201 nan 8.190 nan 0.000 0.445 224 E N -0.378 119.734 120.200 -0.147 0.000 2.110 224 E HA -0.251 4.098 4.350 -0.001 0.000 0.193 224 E C 2.272 178.732 176.600 -0.234 0.000 0.988 224 E CA 1.218 57.515 56.400 -0.171 0.000 0.804 224 E CB -0.146 29.482 29.700 -0.120 0.000 0.745 224 E HN 0.716 nan 8.360 nan 0.000 0.458 225 E N 0.910 120.965 120.200 -0.242 0.000 2.038 225 E HA -0.246 4.103 4.350 -0.001 0.000 0.195 225 E C 2.076 178.233 176.600 -0.739 0.000 1.000 225 E CA 1.189 57.346 56.400 -0.406 0.000 0.803 225 E CB -0.098 29.432 29.700 -0.284 0.000 0.750 225 E HN 0.218 nan 8.360 nan 0.000 0.448 226 A N 1.365 123.908 122.820 -0.461 0.000 1.902 226 A HA -0.189 4.131 4.320 -0.001 0.000 0.217 226 A C 2.249 179.640 177.584 -0.322 0.000 1.181 226 A CA 1.631 53.471 52.037 -0.328 0.000 0.623 226 A CB -0.574 18.419 19.000 -0.012 0.000 0.818 226 A HN 0.248 nan 8.150 nan 0.000 0.443 227 R N -0.901 119.400 120.500 -0.331 0.000 2.148 227 R HA -0.016 4.323 4.340 -0.001 0.000 0.223 227 R C 2.337 178.511 176.300 -0.210 0.000 1.088 227 R CA 1.064 57.012 56.100 -0.255 0.000 0.985 227 R CB -0.187 29.958 30.300 -0.257 0.000 0.880 227 R HN 0.521 nan 8.270 nan 0.000 0.451 228 R N -0.755 119.574 120.500 -0.285 0.000 2.092 228 R HA -0.122 4.218 4.340 -0.001 0.000 0.231 228 R C 1.746 177.973 176.300 -0.122 0.000 1.119 228 R CA 1.620 57.587 56.100 -0.221 0.000 0.970 228 R CB -0.188 29.944 30.300 -0.280 0.000 0.864 228 R HN 0.364 nan 8.270 nan 0.000 0.440 229 Y N 0.356 120.597 120.300 -0.098 0.000 2.128 229 Y HA -0.287 4.262 4.550 -0.001 0.000 0.284 229 Y C 2.269 178.115 175.900 -0.090 0.000 1.154 229 Y CA 0.746 58.783 58.100 -0.106 0.000 1.149 229 Y CB -0.237 38.152 38.460 -0.119 0.000 0.976 229 Y HN 0.044 nan 8.280 nan 0.000 0.505 230 L N -0.464 120.806 121.223 0.078 0.000 2.056 230 L HA -0.197 4.143 4.340 -0.001 0.000 0.207 230 L C 2.620 179.482 176.870 -0.013 0.000 1.078 230 L CA 1.062 55.911 54.840 0.015 0.000 0.749 230 L CB -0.455 41.593 42.059 -0.018 0.000 0.901 230 L HN 0.115 nan 8.230 nan 0.000 0.433 231 R N 0.385 120.864 120.500 -0.035 0.000 2.096 231 R HA -0.211 4.129 4.340 -0.001 0.000 0.240 231 R C 2.444 178.731 176.300 -0.021 0.000 1.139 231 R CA 1.667 57.745 56.100 -0.037 0.000 0.952 231 R CB -0.317 29.952 30.300 -0.053 0.000 0.854 231 R HN 0.170 nan 8.270 nan 0.000 0.436 232 R N -0.558 119.936 120.500 -0.009 0.000 2.096 232 R HA -0.077 4.263 4.340 -0.001 0.000 0.235 232 R C 1.989 178.285 176.300 -0.007 0.000 1.127 232 R CA 1.455 57.553 56.100 -0.003 0.000 0.968 232 R CB -0.308 30.000 30.300 0.013 0.000 0.861 232 R HN 0.304 nan 8.270 nan 0.000 0.440 233 A N 0.591 123.407 122.820 -0.008 0.000 1.933 233 A HA -0.108 4.211 4.320 -0.001 0.000 0.218 233 A C 2.272 179.848 177.584 -0.013 0.000 1.175 233 A CA 1.723 53.750 52.037 -0.017 0.000 0.628 233 A CB -0.635 18.355 19.000 -0.016 0.000 0.814 233 A HN 0.534 nan 8.150 nan 0.000 0.444 234 A N -0.837 121.976 122.820 -0.012 0.000 2.016 234 A HA 0.110 4.429 4.320 -0.001 0.000 0.217 234 A C 0.740 178.319 177.584 -0.009 0.000 1.162 234 A CA 0.388 52.418 52.037 -0.011 0.000 0.662 234 A CB -0.069 18.921 19.000 -0.016 0.000 0.812 234 A HN 0.381 nan 8.150 nan 0.000 0.450 235 E N 0.825 121.020 120.200 -0.009 0.000 2.259 235 E HA 0.268 4.618 4.350 -0.001 0.000 0.281 235 E C -0.369 176.231 176.600 0.000 0.000 1.027 235 E CA -0.472 55.925 56.400 -0.005 0.000 0.838 235 E CB 1.002 30.697 29.700 -0.007 0.000 1.066 235 E HN 0.159 nan 8.360 nan 0.000 0.401 236 K N 4.447 124.849 120.400 0.004 0.000 2.447 236 K HA 0.089 4.408 4.320 -0.001 0.000 0.281 236 K C -2.169 174.439 176.600 0.014 0.000 1.031 236 K CA -1.125 55.168 56.287 0.011 0.000 1.019 236 K CB -0.046 32.462 32.500 0.013 0.000 0.918 236 K HN 0.213 nan 8.250 nan 0.000 0.476 237 P HA 0.034 nan 4.420 nan 0.000 0.268 237 P C -0.177 177.138 177.300 0.024 0.000 1.204 237 P CA -0.103 63.010 63.100 0.022 0.000 0.768 237 P CB 1.336 33.054 31.700 0.030 0.000 0.842 238 A N 3.707 126.537 122.820 0.017 0.000 1.978 238 A HA -0.166 4.154 4.320 -0.001 0.000 0.220 238 A C 1.121 178.716 177.584 0.019 0.000 1.170 238 A CA 1.459 53.505 52.037 0.015 0.000 0.636 238 A CB -0.496 18.509 19.000 0.009 0.000 0.810 238 A HN 0.600 nan 8.150 nan 0.000 0.448 239 K N 0.028 120.441 120.400 0.022 0.000 2.545 239 K HA 0.557 4.877 4.320 -0.001 0.000 0.252 239 K C -1.228 175.396 176.600 0.040 0.000 0.948 239 K CA -0.440 55.860 56.287 0.022 0.000 0.827 239 K CB 0.994 33.498 32.500 0.006 0.000 1.128 239 K HN 0.272 nan 8.250 nan 0.000 0.429 240 L N 6.372 127.634 121.223 0.064 0.000 2.360 240 L HA 0.139 4.479 4.340 -0.001 0.000 0.276 240 L C 1.373 178.288 176.870 0.075 0.000 1.121 240 L CA -0.340 54.572 54.840 0.120 0.000 0.845 240 L CB 0.464 42.680 42.059 0.262 0.000 1.143 240 L HN 0.707 nan 8.230 nan 0.000 0.452 241 L N 2.885 124.166 121.223 0.097 0.000 2.187 241 L HA -0.275 4.065 4.340 -0.001 0.000 0.213 241 L C 2.316 179.231 176.870 0.075 0.000 1.100 241 L CA 1.508 56.391 54.840 0.071 0.000 0.765 241 L CB -0.629 41.482 42.059 0.088 0.000 0.904 241 L HN 0.768 nan 8.230 nan 0.000 0.437 242 Y N 0.908 121.235 120.300 0.045 0.000 2.200 242 Y HA -0.189 4.360 4.550 -0.001 0.000 0.290 242 Y C 2.441 178.365 175.900 0.039 0.000 1.137 242 Y CA 1.170 59.302 58.100 0.053 0.000 1.163 242 Y CB -0.722 37.776 38.460 0.063 0.000 0.988 242 Y HN 0.288 nan 8.280 nan 0.000 0.518 243 E N 1.562 121.058 120.200 -1.173 0.000 2.021 243 E HA -0.314 4.036 4.350 -0.001 0.000 0.200 243 E C 1.641 178.015 176.600 -0.377 0.000 1.015 243 E CA 1.910 57.739 56.400 -0.951 0.000 0.824 243 E CB -0.862 28.432 29.700 -0.678 0.000 0.762 243 E HN 0.852 nan 8.360 nan 0.000 0.454 244 E N 1.890 121.950 120.200 -0.234 0.000 2.472 244 E HA 0.091 4.441 4.350 -0.001 0.000 0.200 244 E C 0.974 177.520 176.600 -0.091 0.000 1.046 244 E CA 0.496 56.820 56.400 -0.126 0.000 0.871 244 E CB -0.188 29.462 29.700 -0.084 0.000 0.806 244 E HN 0.403 nan 8.360 nan 0.000 0.533 245 A N 0.000 122.771 122.820 -0.081 0.000 2.254 245 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 245 A CA 0.000 52.013 52.037 -0.041 0.000 0.836 245 A CB 0.000 19.014 19.000 0.023 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486