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 3b5u_1_H 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 HRKCF 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 0.000 176.333 176.300 0.055 0.000 2.045 1 D CA 0.000 54.029 54.000 0.048 0.000 0.868 1 D CB 0.000 40.818 40.800 0.030 0.000 0.688 2 E N 1.513 121.735 120.200 0.036 0.000 2.352 2 E HA -0.228 4.122 4.350 -0.000 0.000 0.203 2 E C 1.029 177.640 176.600 0.017 0.000 1.024 2 E CA 1.685 58.094 56.400 0.014 0.000 0.842 2 E CB -0.020 29.683 29.700 0.005 0.000 0.753 2 E HN 0.454 nan 8.360 nan 0.000 0.508 3 D N 0.455 120.900 120.400 0.075 0.000 2.932 3 D HA -0.070 4.570 4.640 -0.000 0.000 0.294 3 D C 1.822 178.249 176.300 0.211 0.000 1.119 3 D CA 0.534 54.617 54.000 0.139 0.000 0.980 3 D CB -0.064 40.858 40.800 0.204 0.000 1.361 3 D HN 0.209 nan 8.370 nan 0.000 0.466 4 E N 0.129 120.438 120.200 0.182 0.000 2.065 4 E HA -0.221 4.129 4.350 -0.000 0.000 0.201 4 E C 1.614 178.305 176.600 0.152 0.000 1.016 4 E CA 2.655 59.149 56.400 0.157 0.000 0.818 4 E CB 0.016 29.773 29.700 0.096 0.000 0.749 4 E HN 0.361 nan 8.360 nan 0.000 0.453 5 T N -2.543 112.101 114.554 0.149 0.000 3.040 5 T HA 0.002 4.351 4.350 -0.000 0.000 0.252 5 T C 1.908 176.802 174.700 0.322 0.000 1.064 5 T CA 0.834 63.036 62.100 0.171 0.000 1.110 5 T CB -0.221 68.705 68.868 0.097 0.000 0.921 5 T HN 0.223 nan 8.240 nan 0.000 0.480 6 T N 0.615 115.341 114.554 0.286 0.000 3.160 6 T HA 0.496 4.846 4.350 -0.000 0.000 0.257 6 T C 0.946 175.861 174.700 0.360 0.000 1.147 6 T CA 0.047 62.367 62.100 0.366 0.000 1.064 6 T CB -0.543 68.359 68.868 0.056 0.000 0.949 6 T HN 0.573 nan 8.240 nan 0.000 0.526 7 A N 1.608 124.607 122.820 0.298 0.000 2.477 7 A HA 0.591 4.911 4.320 -0.000 0.000 0.246 7 A C 0.147 177.833 177.584 0.170 0.000 1.078 7 A CA -0.417 51.780 52.037 0.267 0.000 0.770 7 A CB -0.035 19.174 19.000 0.349 0.000 1.011 7 A HN 0.583 nan 8.150 nan 0.000 0.494 8 L N 2.219 123.477 121.223 0.059 0.000 2.334 8 L HA 0.668 5.008 4.340 -0.000 0.000 0.272 8 L C -0.665 176.211 176.870 0.010 0.000 1.020 8 L CA -0.938 53.860 54.840 -0.070 0.000 0.812 8 L CB 1.870 43.809 42.059 -0.200 0.000 1.264 8 L HN 0.412 nan 8.230 nan 0.000 0.439 9 V N 0.773 120.713 119.914 0.045 0.000 2.577 9 V HA 0.324 4.444 4.120 -0.000 0.000 0.303 9 V C -0.900 175.342 176.094 0.246 0.000 1.042 9 V CA -0.561 61.755 62.300 0.028 0.000 0.872 9 V CB 1.901 33.512 31.823 -0.354 0.000 0.998 9 V HN 0.884 nan 8.190 nan 0.000 0.423 10 C N 4.013 123.387 119.300 0.122 0.000 2.949 10 C HA 0.436 4.896 4.460 -0.000 0.000 0.306 10 C C -0.205 174.844 174.990 0.098 0.000 1.045 10 C CA -0.762 58.316 59.018 0.101 0.000 1.414 10 C CB -0.449 27.226 27.740 -0.108 0.000 1.854 10 C HN 1.028 nan 8.230 nan 0.000 0.487 11 D N 3.623 124.143 120.400 0.200 0.000 2.363 11 D HA 0.058 4.698 4.640 -0.000 0.000 0.263 11 D C 0.480 176.821 176.300 0.068 0.000 1.258 11 D CA 0.623 54.712 54.000 0.148 0.000 0.907 11 D CB 0.648 41.578 40.800 0.217 0.000 1.107 11 D HN 0.562 nan 8.370 nan 0.000 0.495 12 N N 3.748 122.502 118.700 0.091 0.000 2.819 12 N HA 0.155 4.895 4.740 -0.000 0.000 0.284 12 N C 0.166 175.689 175.510 0.022 0.000 1.196 12 N CA -0.014 53.080 53.050 0.072 0.000 1.114 12 N CB 0.748 39.340 38.487 0.175 0.000 1.437 12 N HN 0.433 nan 8.380 nan 0.000 0.518 13 G N -0.376 108.416 108.800 -0.014 0.000 2.425 13 G HA2 0.122 4.082 3.960 -0.000 0.000 0.302 13 G HA3 0.122 4.082 3.960 -0.000 0.000 0.302 13 G C 0.658 175.536 174.900 -0.037 0.000 1.159 13 G CA -0.621 44.474 45.100 -0.009 0.000 0.865 13 G HN 0.321 nan 8.290 nan 0.000 0.515 14 S N 0.334 116.018 115.700 -0.026 0.000 3.188 14 S HA 0.381 4.851 4.470 -0.000 0.000 0.257 14 S C 1.409 175.986 174.600 -0.038 0.000 1.163 14 S CA 0.410 58.582 58.200 -0.047 0.000 1.259 14 S CB -0.473 62.692 63.200 -0.059 0.000 0.995 14 S HN 1.871 nan 8.310 nan 0.000 0.474 15 G N -0.084 108.699 108.800 -0.028 0.000 3.611 15 G HA2 0.043 4.003 3.960 -0.000 0.000 0.217 15 G HA3 0.043 4.003 3.960 -0.000 0.000 0.217 15 G C -0.501 174.363 174.900 -0.060 0.000 1.023 15 G CA -0.330 44.773 45.100 0.004 0.000 0.887 15 G HN 0.397 nan 8.290 nan 0.000 0.420 16 L N 2.039 123.210 121.223 -0.086 0.000 2.436 16 L HA 0.705 5.045 4.340 -0.000 0.000 0.268 16 L C -0.039 176.718 176.870 -0.189 0.000 0.974 16 L CA -0.859 53.906 54.840 -0.126 0.000 0.826 16 L CB 1.542 43.564 42.059 -0.062 0.000 1.291 16 L HN -0.014 nan 8.230 nan 0.000 0.406 17 V N 3.047 122.726 119.914 -0.392 0.000 2.567 17 V HA 0.421 4.541 4.120 -0.000 0.000 0.289 17 V C 0.101 176.036 176.094 -0.264 0.000 1.049 17 V CA -0.659 61.381 62.300 -0.432 0.000 0.969 17 V CB 1.878 33.139 31.823 -0.935 0.000 0.995 17 V HN 0.626 nan 8.190 nan 0.000 0.471 18 K N 3.023 123.352 120.400 -0.120 0.000 2.502 18 K HA 0.776 5.096 4.320 -0.000 0.000 0.254 18 K C -0.598 175.932 176.600 -0.116 0.000 0.947 18 K CA -0.022 56.175 56.287 -0.149 0.000 0.834 18 K CB 1.938 34.384 32.500 -0.090 0.000 1.112 18 K HN 0.891 nan 8.250 nan 0.000 0.427 19 A N 1.891 124.605 122.820 -0.177 0.000 2.430 19 A HA 0.985 5.305 4.320 -0.000 0.000 0.300 19 A C -0.288 177.286 177.584 -0.016 0.000 1.124 19 A CA -0.252 51.789 52.037 0.007 0.000 0.766 19 A CB 1.709 20.713 19.000 0.007 0.000 1.328 19 A HN 0.762 nan 8.150 nan 0.000 0.424 20 G N -1.048 107.893 108.800 0.235 0.000 2.360 20 G HA2 0.474 4.434 3.960 -0.000 0.000 0.276 20 G HA3 0.474 4.434 3.960 -0.000 0.000 0.276 20 G C -1.166 173.890 174.900 0.260 0.000 1.256 20 G CA -0.681 44.594 45.100 0.292 0.000 0.890 20 G HN 0.615 nan 8.290 nan 0.000 0.486 21 F N 0.967 121.081 119.950 0.274 0.000 2.410 21 F HA 0.721 5.248 4.527 -0.000 0.000 0.324 21 F C 1.133 177.025 175.800 0.153 0.000 1.093 21 F CA -0.027 58.080 58.000 0.178 0.000 1.028 21 F CB 1.527 40.604 39.000 0.128 0.000 1.309 21 F HN 0.634 nan 8.300 nan 0.000 0.499 22 A N 0.104 123.074 122.820 0.250 0.000 2.304 22 A HA 0.495 4.815 4.320 -0.000 0.000 0.271 22 A C 1.006 178.626 177.584 0.060 0.000 1.091 22 A CA 0.193 52.251 52.037 0.035 0.000 0.812 22 A CB -0.282 18.730 19.000 0.020 0.000 1.056 22 A HN 1.436 nan 8.150 nan 0.000 0.489 23 G N 0.519 109.291 108.800 -0.046 0.000 2.220 23 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.269 23 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.269 23 G C 0.022 174.953 174.900 0.052 0.000 0.977 23 G CA 0.525 45.618 45.100 -0.011 0.000 0.634 23 G HN 0.838 nan 8.290 nan 0.000 0.539 24 D N 0.849 121.340 120.400 0.151 0.000 2.389 24 D HA 0.220 4.860 4.640 -0.000 0.000 0.247 24 D C 1.151 177.616 176.300 0.276 0.000 1.128 24 D CA -0.229 53.901 54.000 0.217 0.000 0.884 24 D CB 0.662 41.662 40.800 0.334 0.000 1.194 24 D HN 0.244 nan 8.370 nan 0.000 0.441 25 D N 0.716 121.218 120.400 0.169 0.000 2.144 25 D HA -0.066 4.574 4.640 -0.000 0.000 0.199 25 D C 0.460 176.887 176.300 0.212 0.000 0.984 25 D CA 0.942 55.034 54.000 0.152 0.000 0.834 25 D CB 0.463 41.303 40.800 0.067 0.000 0.955 25 D HN 0.351 nan 8.370 nan 0.000 0.465 26 A N 0.996 123.866 122.820 0.083 0.000 2.449 26 A HA 0.488 4.808 4.320 -0.000 0.000 0.302 26 A C -2.572 174.603 177.584 -0.681 0.000 1.048 26 A CA -1.335 50.551 52.037 -0.251 0.000 0.708 26 A CB 1.731 20.587 19.000 -0.239 0.000 1.274 26 A HN -0.200 nan 8.150 nan 0.000 0.410 27 P HA 0.046 nan 4.420 nan 0.000 0.264 27 P C 0.249 177.116 177.300 -0.722 0.000 1.183 27 P CA 0.104 62.259 63.100 -1.576 0.000 0.763 27 P CB 0.944 31.760 31.700 -1.474 0.000 0.807 28 R N 3.392 123.601 120.500 -0.484 0.000 2.073 28 R HA 0.108 4.448 4.340 -0.000 0.000 0.229 28 R C 0.521 176.734 176.300 -0.145 0.000 1.120 28 R CA 1.486 57.481 56.100 -0.175 0.000 0.967 28 R CB -0.447 29.875 30.300 0.037 0.000 0.862 28 R HN 0.639 nan 8.270 nan 0.000 0.436 29 A N -0.139 122.594 122.820 -0.144 0.000 2.343 29 A HA 0.623 4.943 4.320 -0.000 0.000 0.308 29 A C -1.442 176.155 177.584 0.022 0.000 1.092 29 A CA -0.697 51.322 52.037 -0.029 0.000 0.751 29 A CB 1.920 20.940 19.000 0.033 0.000 1.203 29 A HN 0.008 nan 8.150 nan 0.000 0.452 30 V N 3.244 123.206 119.914 0.080 0.000 2.444 30 V HA 0.708 4.828 4.120 -0.000 0.000 0.294 30 V C -0.923 175.311 176.094 0.234 0.000 1.022 30 V CA -0.348 62.001 62.300 0.081 0.000 0.850 30 V CB 0.492 32.335 31.823 0.034 0.000 0.992 30 V HN 0.872 nan 8.190 nan 0.000 0.426 31 F N 4.430 124.377 119.950 -0.005 0.000 2.596 31 F HA 0.808 5.335 4.527 -0.000 0.000 0.311 31 F C -2.952 172.847 175.800 -0.002 0.000 1.116 31 F CA -2.808 55.199 58.000 0.012 0.000 0.957 31 F CB 1.892 40.925 39.000 0.054 0.000 1.250 31 F HN 0.272 nan 8.300 nan 0.000 0.444 32 P HA -0.011 nan 4.420 nan 0.000 0.262 32 P C -0.327 176.948 177.300 -0.042 0.000 1.182 32 P CA 0.108 63.202 63.100 -0.011 0.000 0.761 32 P CB 1.111 32.811 31.700 0.000 0.000 0.795 33 S N 3.744 119.357 115.700 -0.144 0.000 3.983 33 S HA 0.229 4.699 4.470 -0.000 0.000 0.194 33 S C 0.441 174.930 174.600 -0.185 0.000 1.464 33 S CA -0.249 57.843 58.200 -0.179 0.000 1.021 33 S CB -0.776 62.308 63.200 -0.194 0.000 1.424 33 S HN 0.290 nan 8.310 nan 0.000 0.473 34 I N 2.038 122.520 120.570 -0.148 0.000 2.433 34 I HA 0.416 4.586 4.170 -0.000 0.000 0.292 34 I C -0.120 175.921 176.117 -0.126 0.000 1.001 34 I CA -0.886 60.278 61.300 -0.226 0.000 1.119 34 I CB 1.589 39.438 38.000 -0.252 0.000 1.289 34 I HN -0.025 nan 8.210 nan 0.000 0.438 35 V N 4.824 124.659 119.914 -0.131 0.000 2.398 35 V HA 0.741 4.861 4.120 -0.000 0.000 0.286 35 V C 0.588 176.639 176.094 -0.072 0.000 1.026 35 V CA -0.534 61.713 62.300 -0.087 0.000 0.868 35 V CB 1.619 33.394 31.823 -0.080 0.000 0.982 35 V HN 0.926 nan 8.190 nan 0.000 0.443 36 G N 4.012 112.798 108.800 -0.023 0.000 2.416 36 G HA2 0.722 4.682 3.960 -0.000 0.000 0.329 36 G HA3 0.722 4.682 3.960 -0.000 0.000 0.329 36 G C -0.762 174.161 174.900 0.038 0.000 1.173 36 G CA -0.797 44.312 45.100 0.015 0.000 0.929 36 G HN 0.625 nan 8.290 nan 0.000 0.475 37 R N 2.555 123.069 120.500 0.024 0.000 2.534 37 R HA 0.416 4.756 4.340 -0.000 0.000 0.301 37 R C -2.381 173.936 176.300 0.029 0.000 0.961 37 R CA -1.624 54.485 56.100 0.015 0.000 0.871 37 R CB 2.881 33.174 30.300 -0.012 0.000 1.170 37 R HN 0.406 nan 8.270 nan 0.000 0.446 38 P HA -0.009 nan 4.420 nan 0.000 0.271 38 P C -0.447 176.836 177.300 -0.029 0.000 1.238 38 P CA -0.033 63.096 63.100 0.048 0.000 0.794 38 P CB 0.888 32.639 31.700 0.084 0.000 0.959 39 R N -0.525 119.919 120.500 -0.094 0.000 2.437 39 R HA 0.202 4.542 4.340 -0.000 0.000 0.257 39 R C 0.027 176.030 176.300 -0.494 0.000 0.927 39 R CA 0.046 55.970 56.100 -0.294 0.000 1.078 39 R CB 0.066 30.142 30.300 -0.374 0.000 1.161 39 R HN 0.675 nan 8.270 nan 0.000 0.529 40 H N -0.412 118.672 119.070 0.023 0.000 3.038 40 H HA 0.166 4.722 4.556 -0.000 0.000 0.362 40 H C -0.779 174.562 175.328 0.022 0.000 1.167 40 H CA -0.848 55.212 56.048 0.019 0.000 1.197 40 H CB 1.364 31.137 29.762 0.018 0.000 1.840 40 H HN -0.257 nan 8.280 nan 0.000 0.540 41 Q N 1.971 121.851 119.800 0.133 0.000 2.465 41 Q HA 0.194 4.534 4.340 -0.000 0.000 0.237 41 Q C 0.261 176.308 176.000 0.078 0.000 1.288 41 Q CA -0.044 55.807 55.803 0.080 0.000 0.888 41 Q CB 0.216 28.985 28.738 0.053 0.000 1.570 41 Q HN 0.763 nan 8.270 nan 0.000 0.532 42 G N 0.419 109.270 108.800 0.084 0.000 2.417 42 G HA2 0.563 4.523 3.960 -0.000 0.000 0.334 42 G HA3 0.563 4.523 3.960 -0.000 0.000 0.334 42 G C -0.492 174.442 174.900 0.057 0.000 1.150 42 G CA -0.559 44.584 45.100 0.072 0.000 0.923 42 G HN 0.334 nan 8.290 nan 0.000 0.485 43 V N 0.050 119.990 119.914 0.043 0.000 2.448 43 V HA 0.647 4.767 4.120 -0.000 0.000 0.295 43 V C -0.045 176.075 176.094 0.043 0.000 1.025 43 V CA -1.308 61.016 62.300 0.040 0.000 0.859 43 V CB 1.467 33.306 31.823 0.027 0.000 0.988 43 V HN 0.582 nan 8.190 nan 0.000 0.431 44 M N 3.471 123.104 119.600 0.056 0.000 2.255 44 M HA 0.376 4.856 4.480 -0.000 0.000 0.336 44 M C 0.166 176.489 176.300 0.037 0.000 1.135 44 M CA -0.623 54.709 55.300 0.053 0.000 1.145 44 M CB 1.520 34.167 32.600 0.079 0.000 1.473 44 M HN 0.569 nan 8.290 nan 0.000 0.462 45 V N 3.202 123.133 119.914 0.028 0.000 2.266 45 V HA 0.358 4.478 4.120 -0.000 0.000 0.240 45 V C 1.191 177.299 176.094 0.023 0.000 1.225 45 V CA 1.042 63.354 62.300 0.021 0.000 1.237 45 V CB -1.198 30.634 31.823 0.014 0.000 1.343 45 V HN 1.194 nan 8.190 nan 0.000 0.496 46 G N 3.470 112.286 108.800 0.025 0.000 3.675 46 G HA2 -0.064 3.895 3.960 -0.000 0.000 0.206 46 G HA3 -0.064 3.895 3.960 -0.000 0.000 0.206 46 G C -0.103 174.814 174.900 0.029 0.000 1.086 46 G CA -0.547 44.568 45.100 0.026 0.000 0.894 46 G HN 0.321 nan 8.290 nan 0.000 0.412 47 M N 2.066 121.688 119.600 0.037 0.000 2.259 47 M HA 0.577 5.056 4.480 -0.000 0.000 0.304 47 M C 0.824 177.144 176.300 0.033 0.000 1.019 47 M CA -0.606 54.716 55.300 0.036 0.000 0.922 47 M CB 0.977 33.608 32.600 0.052 0.000 1.600 47 M HN 0.320 nan 8.290 nan 0.000 0.433 48 G N 1.460 110.272 108.800 0.020 0.000 2.525 48 G HA2 0.185 4.145 3.960 -0.000 0.000 0.276 48 G HA3 0.185 4.145 3.960 -0.000 0.000 0.276 48 G C -0.216 174.691 174.900 0.011 0.000 1.388 48 G CA -0.286 44.823 45.100 0.015 0.000 1.050 48 G HN 0.659 nan 8.290 nan 0.000 0.520 49 Q N 0.038 119.842 119.800 0.006 0.000 2.292 49 Q HA 0.102 4.442 4.340 -0.000 0.000 0.290 49 Q C -0.017 175.966 176.000 -0.028 0.000 1.161 49 Q CA 0.930 56.733 55.803 -0.000 0.000 0.974 49 Q CB -0.181 28.558 28.738 0.001 0.000 1.136 49 Q HN 0.291 nan 8.270 nan 0.000 0.398 50 K N 2.681 123.053 120.400 -0.047 0.000 2.138 50 K HA 0.106 4.426 4.320 -0.000 0.000 0.263 50 K C 0.159 176.675 176.600 -0.139 0.000 0.965 50 K CA -0.373 55.837 56.287 -0.128 0.000 0.868 50 K CB 1.188 33.543 32.500 -0.241 0.000 1.083 50 K HN 0.675 nan 8.250 nan 0.000 0.443 51 D N 0.296 120.606 120.400 -0.150 0.000 2.350 51 D HA -0.057 4.583 4.640 -0.000 0.000 0.213 51 D C -0.152 176.068 176.300 -0.133 0.000 1.031 51 D CA 0.122 54.056 54.000 -0.110 0.000 0.861 51 D CB 0.391 41.139 40.800 -0.087 0.000 0.926 51 D HN 0.362 nan 8.370 nan 0.000 0.520 52 S N -1.390 114.157 115.700 -0.255 0.000 2.565 52 S HA 0.520 4.990 4.470 -0.000 0.000 0.274 52 S C -1.666 172.628 174.600 -0.510 0.000 1.144 52 S CA -1.038 57.020 58.200 -0.236 0.000 0.849 52 S CB 0.789 63.899 63.200 -0.149 0.000 1.103 52 S HN 0.068 nan 8.310 nan 0.000 0.455 53 Y N 0.036 120.293 120.300 -0.073 0.000 2.425 53 Y HA 0.701 5.251 4.550 -0.000 0.000 0.344 53 Y C -0.429 175.379 175.900 -0.154 0.000 0.969 53 Y CA -0.950 57.090 58.100 -0.099 0.000 1.052 53 Y CB 2.293 40.709 38.460 -0.072 0.000 1.215 53 Y HN 0.682 nan 8.280 nan 0.000 0.451 54 V N 2.805 122.628 119.914 -0.152 0.000 2.540 54 V HA 0.815 4.935 4.120 -0.000 0.000 0.302 54 V C 0.476 176.410 176.094 -0.267 0.000 1.035 54 V CA -0.130 62.003 62.300 -0.278 0.000 0.873 54 V CB 0.898 32.417 31.823 -0.507 0.000 0.992 54 V HN 1.108 nan 8.190 nan 0.000 0.428 55 G N 4.092 112.878 108.800 -0.023 0.000 2.509 55 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.259 55 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.259 55 G C 0.538 175.472 174.900 0.056 0.000 1.169 55 G CA 0.483 45.658 45.100 0.125 0.000 0.953 55 G HN 0.605 nan 8.290 nan 0.000 0.563 56 D N 0.708 121.156 120.400 0.080 0.000 2.133 56 D HA -0.092 4.548 4.640 -0.000 0.000 0.195 56 D C 2.160 178.465 176.300 0.009 0.000 0.997 56 D CA 1.601 55.628 54.000 0.045 0.000 0.840 56 D CB -0.148 40.686 40.800 0.056 0.000 0.947 56 D HN 0.629 nan 8.370 nan 0.000 0.452 57 E N 0.411 120.624 120.200 0.022 0.000 2.204 57 E HA -0.132 4.218 4.350 -0.000 0.000 0.195 57 E C 2.028 178.563 176.600 -0.107 0.000 0.990 57 E CA 0.637 57.023 56.400 -0.022 0.000 0.821 57 E CB 0.051 29.814 29.700 0.105 0.000 0.750 57 E HN 0.191 nan 8.360 nan 0.000 0.477 58 A N 0.751 123.561 122.820 -0.016 0.000 1.930 58 A HA -0.137 4.183 4.320 -0.000 0.000 0.215 58 A C 2.066 179.607 177.584 -0.072 0.000 1.176 58 A CA 0.693 52.712 52.037 -0.029 0.000 0.632 58 A CB -0.092 18.911 19.000 0.006 0.000 0.819 58 A HN 0.066 nan 8.150 nan 0.000 0.445 59 Q N 0.647 120.413 119.800 -0.057 0.000 2.084 59 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 59 Q C 2.515 178.482 176.000 -0.055 0.000 0.978 59 Q CA 2.078 57.851 55.803 -0.051 0.000 0.844 59 Q CB -0.494 28.227 28.738 -0.030 0.000 0.898 59 Q HN 0.807 nan 8.270 nan 0.000 0.426 60 S N 0.023 115.680 115.700 -0.072 0.000 2.377 60 S HA -0.009 4.461 4.470 -0.000 0.000 0.223 60 S C 1.580 176.108 174.600 -0.120 0.000 1.030 60 S CA 0.663 58.814 58.200 -0.081 0.000 0.970 60 S CB -0.083 63.071 63.200 -0.077 0.000 0.830 60 S HN 0.238 nan 8.310 nan 0.000 0.473 61 K N 1.151 121.430 120.400 -0.201 0.000 2.404 61 K HA 0.237 4.557 4.320 -0.000 0.000 0.194 61 K C 1.882 178.389 176.600 -0.154 0.000 1.023 61 K CA -0.215 55.922 56.287 -0.251 0.000 1.094 61 K CB -0.042 32.126 32.500 -0.553 0.000 0.841 61 K HN 0.342 nan 8.250 nan 0.000 0.523 62 R N 1.177 121.618 120.500 -0.099 0.000 2.323 62 R HA -0.309 4.031 4.340 -0.000 0.000 0.259 62 R C 1.846 178.131 176.300 -0.024 0.000 1.104 62 R CA 2.330 58.401 56.100 -0.048 0.000 0.961 62 R CB -0.953 29.327 30.300 -0.033 0.000 0.929 62 R HN 0.374 nan 8.270 nan 0.000 0.457 63 G N 1.314 110.100 108.800 -0.024 0.000 2.418 63 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.217 63 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.217 63 G C 1.566 176.478 174.900 0.019 0.000 1.158 63 G CA 1.081 46.181 45.100 -0.000 0.000 0.771 63 G HN 0.628 nan 8.290 nan 0.000 0.545 64 I N -1.543 119.034 120.570 0.012 0.000 3.564 64 I HA 0.368 4.538 4.170 -0.000 0.000 0.294 64 I C 0.593 176.734 176.117 0.041 0.000 1.289 64 I CA -0.100 61.235 61.300 0.057 0.000 1.325 64 I CB -0.126 37.914 38.000 0.068 0.000 1.039 64 I HN -0.030 nan 8.210 nan 0.000 0.474 65 L N 0.717 121.950 121.223 0.017 0.000 2.347 65 L HA 0.583 4.923 4.340 -0.000 0.000 0.268 65 L C 0.094 176.966 176.870 0.003 0.000 1.019 65 L CA -0.851 54.003 54.840 0.024 0.000 0.806 65 L CB 1.702 43.785 42.059 0.039 0.000 1.339 65 L HN 0.106 nan 8.230 nan 0.000 0.463 66 T N -0.539 114.017 114.554 0.003 0.000 2.856 66 T HA 0.709 5.059 4.350 -0.000 0.000 0.283 66 T C -0.652 174.046 174.700 -0.003 0.000 1.008 66 T CA -0.700 61.401 62.100 0.001 0.000 0.997 66 T CB 1.467 70.333 68.868 -0.004 0.000 0.992 66 T HN 0.280 nan 8.240 nan 0.000 0.454 67 L N 2.537 123.758 121.223 -0.004 0.000 2.341 67 L HA 0.628 4.968 4.340 -0.000 0.000 0.278 67 L C -0.068 176.786 176.870 -0.027 0.000 1.005 67 L CA -1.135 53.674 54.840 -0.052 0.000 0.818 67 L CB 1.687 43.690 42.059 -0.094 0.000 1.259 67 L HN 0.452 nan 8.230 nan 0.000 0.418 68 K N 2.605 122.957 120.400 -0.080 0.000 2.270 68 K HA 0.424 4.744 4.320 -0.000 0.000 0.255 68 K C -1.344 175.210 176.600 -0.077 0.000 0.936 68 K CA -0.642 55.642 56.287 -0.006 0.000 0.809 68 K CB 2.209 34.692 32.500 -0.028 0.000 1.131 68 K HN 0.305 nan 8.250 nan 0.000 0.427 69 Y N 3.231 123.490 120.300 -0.068 0.000 2.804 69 Y HA 0.169 4.719 4.550 -0.000 0.000 0.330 69 Y C -1.159 174.669 175.900 -0.121 0.000 1.092 69 Y CA -2.105 55.940 58.100 -0.091 0.000 1.315 69 Y CB 0.618 39.025 38.460 -0.088 0.000 1.188 69 Y HN 0.451 nan 8.280 nan 0.000 0.512 70 P HA -0.096 nan 4.420 nan 0.000 0.222 70 P C 0.240 177.436 177.300 -0.174 0.000 1.147 70 P CA 1.289 64.297 63.100 -0.154 0.000 0.790 70 P CB 0.607 32.157 31.700 -0.250 0.000 0.780 71 I N 0.753 121.252 120.570 -0.120 0.000 2.578 71 I HA 0.220 4.390 4.170 -0.000 0.000 0.284 71 I C 0.330 176.398 176.117 -0.081 0.000 1.156 71 I CA -0.583 60.648 61.300 -0.115 0.000 1.165 71 I CB 0.167 38.100 38.000 -0.111 0.000 1.567 71 I HN -0.258 nan 8.210 nan 0.000 0.546 72 E N 4.247 124.402 120.200 -0.074 0.000 2.229 72 E HA 0.154 4.504 4.350 -0.000 0.000 0.283 72 E C 0.330 176.900 176.600 -0.050 0.000 1.030 72 E CA -0.227 56.101 56.400 -0.119 0.000 0.836 72 E CB 0.544 30.234 29.700 -0.016 0.000 1.068 72 E HN 0.377 nan 8.360 nan 0.000 0.401 73 H N 2.252 121.314 119.070 -0.012 0.000 2.690 73 H HA -0.276 4.280 4.556 -0.000 0.000 0.309 73 H C 1.131 176.485 175.328 0.044 0.000 1.138 73 H CA 1.065 57.113 56.048 -0.000 0.000 1.142 73 H CB -1.249 28.501 29.762 -0.021 0.000 1.410 73 H HN 0.935 nan 8.280 nan 0.000 0.409 74 G N -0.937 107.900 108.800 0.062 0.000 2.279 74 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.223 74 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.223 74 G C 0.047 174.983 174.900 0.060 0.000 1.015 74 G CA 0.115 45.269 45.100 0.090 0.000 0.621 74 G HN 0.326 nan 8.290 nan 0.000 0.506 75 I N 1.993 122.597 120.570 0.055 0.000 2.418 75 I HA 0.460 4.630 4.170 -0.000 0.000 0.287 75 I C 0.597 176.708 176.117 -0.011 0.000 1.008 75 I CA -1.018 60.316 61.300 0.055 0.000 1.104 75 I CB 1.691 39.745 38.000 0.091 0.000 1.264 75 I HN 0.149 nan 8.210 nan 0.000 0.438 76 I N 6.072 126.591 120.570 -0.085 0.000 2.872 76 I HA -0.094 4.076 4.170 -0.000 0.000 0.287 76 I C 1.129 177.068 176.117 -0.297 0.000 1.197 76 I CA 0.586 61.696 61.300 -0.316 0.000 1.390 76 I CB 0.007 37.600 38.000 -0.679 0.000 1.400 76 I HN 0.741 nan 8.210 nan 0.000 0.544 77 T N 3.997 118.415 114.554 -0.227 0.000 2.894 77 T HA -0.058 4.292 4.350 -0.000 0.000 0.258 77 T C 0.862 175.468 174.700 -0.158 0.000 1.043 77 T CA 0.672 62.707 62.100 -0.108 0.000 1.141 77 T CB -0.092 68.749 68.868 -0.045 0.000 0.873 77 T HN 0.649 nan 8.240 nan 0.000 0.449 78 N N -1.006 117.510 118.700 -0.307 0.000 2.269 78 N HA 0.127 4.867 4.740 -0.000 0.000 0.304 78 N C -1.038 174.186 175.510 -0.477 0.000 1.072 78 N CA -0.513 52.400 53.050 -0.228 0.000 0.802 78 N CB 1.733 40.156 38.487 -0.108 0.000 1.348 78 N HN 0.164 nan 8.380 nan 0.000 0.484 79 W N 0.779 122.060 121.300 -0.033 0.000 3.013 79 W HA 0.124 4.784 4.660 -0.000 0.000 0.280 79 W C 1.702 178.190 176.519 -0.051 0.000 1.249 79 W CA 0.087 57.403 57.345 -0.049 0.000 1.577 79 W CB 0.296 29.758 29.460 0.004 0.000 1.057 79 W HN 0.690 nan 8.180 nan 0.000 0.613 80 D N -0.427 120.033 120.400 0.100 0.000 2.144 80 D HA -0.203 4.437 4.640 -0.000 0.000 0.200 80 D C 1.380 177.675 176.300 -0.008 0.000 0.978 80 D CA 1.707 55.740 54.000 0.055 0.000 0.833 80 D CB -0.400 40.422 40.800 0.035 0.000 0.961 80 D HN -0.051 nan 8.370 nan 0.000 0.470 81 D N -0.396 119.961 120.400 -0.072 0.000 2.149 81 D HA -0.099 4.541 4.640 -0.000 0.000 0.201 81 D C 1.897 178.074 176.300 -0.204 0.000 0.972 81 D CA 0.731 54.657 54.000 -0.122 0.000 0.835 81 D CB -0.182 40.534 40.800 -0.141 0.000 0.966 81 D HN 0.203 nan 8.370 nan 0.000 0.476 82 M N 0.975 120.372 119.600 -0.339 0.000 2.086 82 M HA -0.166 4.314 4.480 -0.000 0.000 0.261 82 M C 1.911 177.957 176.300 -0.422 0.000 1.067 82 M CA 1.336 56.258 55.300 -0.631 0.000 1.116 82 M CB -0.326 31.728 32.600 -0.910 0.000 1.348 82 M HN -0.165 nan 8.290 nan 0.000 0.407 83 E N 0.105 120.306 120.200 0.002 0.000 2.058 83 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 83 E C 1.867 178.695 176.600 0.379 0.000 0.997 83 E CA 1.946 58.551 56.400 0.341 0.000 0.801 83 E CB -0.196 29.647 29.700 0.237 0.000 0.746 83 E HN 0.479 nan 8.360 nan 0.000 0.450 84 K N -0.151 120.343 120.400 0.157 0.000 2.063 84 K HA -0.141 4.179 4.320 -0.000 0.000 0.208 84 K C 2.306 179.031 176.600 0.208 0.000 1.048 84 K CA 1.684 58.058 56.287 0.144 0.000 0.928 84 K CB -0.292 32.221 32.500 0.022 0.000 0.713 84 K HN 0.246 nan 8.250 nan 0.000 0.442 85 I N -0.281 120.342 120.570 0.089 0.000 2.113 85 I HA -0.285 3.885 4.170 -0.000 0.000 0.238 85 I C 2.126 178.436 176.117 0.322 0.000 1.070 85 I CA 1.128 62.522 61.300 0.156 0.000 1.332 85 I CB -0.405 37.574 38.000 -0.035 0.000 1.044 85 I HN 0.312 nan 8.210 nan 0.000 0.402 86 W N 0.763 122.172 121.300 0.182 0.000 2.331 86 W HA -0.232 4.428 4.660 -0.000 0.000 0.291 86 W C 2.579 179.065 176.519 -0.056 0.000 1.214 86 W CA 1.415 58.709 57.345 -0.086 0.000 1.228 86 W CB -1.610 27.700 29.460 -0.249 0.000 1.135 86 W HN 0.352 nan 8.180 nan 0.000 0.537 87 H N -1.520 117.881 119.070 0.552 0.000 2.319 87 H HA -0.213 4.343 4.556 -0.000 0.000 0.299 87 H C 2.194 177.813 175.328 0.484 0.000 1.092 87 H CA 2.664 59.118 56.048 0.676 0.000 1.302 87 H CB -0.406 29.665 29.762 0.516 0.000 1.373 87 H HN 0.068 nan 8.280 nan 0.000 0.497 88 H N -0.824 118.436 119.070 0.315 0.000 2.353 88 H HA -0.090 4.466 4.556 -0.000 0.000 0.300 88 H C 2.047 177.347 175.328 -0.046 0.000 1.090 88 H CA 2.084 58.186 56.048 0.091 0.000 1.327 88 H CB -0.244 29.510 29.762 -0.014 0.000 1.383 88 H HN 0.336 nan 8.280 nan 0.000 0.508 89 T N -0.098 114.491 114.554 0.059 0.000 2.652 89 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 89 T C 1.746 176.232 174.700 -0.357 0.000 1.039 89 T CA 1.831 63.861 62.100 -0.116 0.000 1.153 89 T CB -0.517 68.306 68.868 -0.075 0.000 0.863 89 T HN 0.236 nan 8.240 nan 0.000 0.428 90 F N -0.291 119.563 119.950 -0.159 0.000 2.074 90 F HA 0.119 4.646 4.527 -0.000 0.000 0.290 90 F C 1.993 177.608 175.800 -0.309 0.000 1.118 90 F CA 0.690 58.493 58.000 -0.328 0.000 1.199 90 F CB -0.514 38.167 39.000 -0.532 0.000 1.012 90 F HN 0.077 nan 8.300 nan 0.000 0.472 91 Y N 0.117 120.425 120.300 0.012 0.000 2.578 91 Y HA 0.013 4.563 4.550 -0.000 0.000 0.297 91 Y C 0.996 176.850 175.900 -0.077 0.000 1.176 91 Y CA 0.648 58.720 58.100 -0.047 0.000 1.315 91 Y CB -0.695 37.688 38.460 -0.128 0.000 1.031 91 Y HN 0.205 nan 8.280 nan 0.000 0.524 92 N N -2.107 116.554 118.700 -0.065 0.000 2.496 92 N HA -0.041 4.699 4.740 -0.000 0.000 0.262 92 N C 1.310 176.633 175.510 -0.312 0.000 0.981 92 N CA 0.061 52.988 53.050 -0.206 0.000 0.903 92 N CB 0.275 38.517 38.487 -0.408 0.000 1.737 92 N HN -0.083 nan 8.380 nan 0.000 0.715 93 E N 1.548 121.471 120.200 -0.461 0.000 2.008 93 E HA 0.031 4.381 4.350 -0.000 0.000 0.191 93 E C 1.955 178.433 176.600 -0.203 0.000 0.986 93 E CA 0.881 57.050 56.400 -0.384 0.000 0.807 93 E CB -0.263 29.146 29.700 -0.485 0.000 0.766 93 E HN 0.279 nan 8.360 nan 0.000 0.450 94 L N -0.039 121.074 121.223 -0.184 0.000 2.217 94 L HA 0.017 4.357 4.340 -0.000 0.000 0.211 94 L C 0.297 177.124 176.870 -0.070 0.000 1.107 94 L CA 0.256 55.016 54.840 -0.133 0.000 0.783 94 L CB -0.224 41.699 42.059 -0.228 0.000 0.919 94 L HN 0.094 nan 8.230 nan 0.000 0.442 95 R N -0.441 120.010 120.500 -0.081 0.000 3.209 95 R HA -0.130 4.210 4.340 -0.000 0.000 0.252 95 R C -0.853 175.437 176.300 -0.017 0.000 0.958 95 R CA 0.636 56.713 56.100 -0.039 0.000 0.651 95 R CB -1.892 28.401 30.300 -0.011 0.000 1.142 95 R HN 0.346 nan 8.270 nan 0.000 0.441 96 V N -4.520 115.348 119.914 -0.077 0.000 3.165 96 V HA 0.983 5.103 4.120 -0.000 0.000 0.309 96 V C -0.594 175.408 176.094 -0.152 0.000 1.267 96 V CA -0.740 61.520 62.300 -0.066 0.000 1.067 96 V CB 2.461 34.164 31.823 -0.200 0.000 1.082 96 V HN 0.199 nan 8.190 nan 0.000 0.451 97 A N 1.284 124.042 122.820 -0.103 0.000 2.287 97 A HA 0.839 5.159 4.320 -0.000 0.000 0.317 97 A C -1.321 176.107 177.584 -0.260 0.000 1.220 97 A CA -1.658 50.244 52.037 -0.225 0.000 0.835 97 A CB 1.001 19.942 19.000 -0.098 0.000 1.180 97 A HN 0.761 nan 8.150 nan 0.000 0.500 98 P HA -0.288 nan 4.420 nan 0.000 0.217 98 P C 1.011 178.097 177.300 -0.358 0.000 1.162 98 P CA 1.914 64.566 63.100 -0.747 0.000 0.901 98 P CB 0.069 31.135 31.700 -1.056 0.000 0.793 99 E N 0.522 120.589 120.200 -0.223 0.000 2.448 99 E HA -0.225 4.125 4.350 -0.000 0.000 0.203 99 E C 1.804 178.333 176.600 -0.119 0.000 1.046 99 E CA 1.104 57.425 56.400 -0.132 0.000 0.871 99 E CB -0.859 28.798 29.700 -0.071 0.000 0.790 99 E HN 0.499 nan 8.360 nan 0.000 0.545 100 E N 0.199 120.326 120.200 -0.120 0.000 2.190 100 E HA -0.052 4.298 4.350 -0.000 0.000 0.191 100 E C 0.121 176.534 176.600 -0.311 0.000 0.978 100 E CA 0.246 56.536 56.400 -0.184 0.000 0.839 100 E CB 0.251 29.858 29.700 -0.155 0.000 0.787 100 E HN 0.303 nan 8.360 nan 0.000 0.473 101 H N 1.518 120.489 119.070 -0.165 0.000 2.481 101 H HA 0.258 4.814 4.556 -0.000 0.000 0.333 101 H C -2.332 172.863 175.328 -0.222 0.000 1.066 101 H CA -2.373 53.580 56.048 -0.159 0.000 1.209 101 H CB 1.482 31.149 29.762 -0.158 0.000 1.445 101 H HN 0.153 nan 8.280 nan 0.000 0.488 102 P HA -0.038 nan 4.420 nan 0.000 0.263 102 P C -0.312 176.919 177.300 -0.116 0.000 1.195 102 P CA 0.161 63.057 63.100 -0.341 0.000 0.762 102 P CB 0.551 31.913 31.700 -0.564 0.000 0.799 103 T N 4.238 118.711 114.554 -0.134 0.000 2.823 103 T HA 0.498 4.848 4.350 -0.000 0.000 0.279 103 T C -0.074 174.653 174.700 0.045 0.000 0.998 103 T CA -0.524 61.557 62.100 -0.031 0.000 0.994 103 T CB 1.188 70.037 68.868 -0.030 0.000 0.960 103 T HN 0.277 nan 8.240 nan 0.000 0.448 104 L N 3.896 125.178 121.223 0.098 0.000 2.322 104 L HA 0.663 5.003 4.340 -0.000 0.000 0.281 104 L C -1.126 175.762 176.870 0.030 0.000 1.014 104 L CA -0.723 54.217 54.840 0.167 0.000 0.815 104 L CB 0.739 42.920 42.059 0.202 0.000 1.247 104 L HN 0.562 nan 8.230 nan 0.000 0.421 105 L N 2.482 123.709 121.223 0.006 0.000 2.299 105 L HA 0.693 5.033 4.340 -0.000 0.000 0.268 105 L C 0.034 176.930 176.870 0.043 0.000 1.012 105 L CA -0.716 54.105 54.840 -0.031 0.000 0.816 105 L CB 2.217 44.202 42.059 -0.122 0.000 1.355 105 L HN 0.601 nan 8.230 nan 0.000 0.457 106 T N -2.440 112.153 114.554 0.065 0.000 2.942 106 T HA 0.632 4.982 4.350 -0.000 0.000 0.289 106 T C -0.765 173.979 174.700 0.075 0.000 1.044 106 T CA -0.840 61.301 62.100 0.068 0.000 1.023 106 T CB 2.163 71.076 68.868 0.075 0.000 1.123 106 T HN 0.718 nan 8.240 nan 0.000 0.512 107 E N 0.266 120.496 120.200 0.050 0.000 2.378 107 E HA 0.674 5.024 4.350 -0.000 0.000 0.265 107 E C -0.690 175.925 176.600 0.026 0.000 0.932 107 E CA -1.649 54.786 56.400 0.059 0.000 0.795 107 E CB 1.720 31.452 29.700 0.052 0.000 1.296 107 E HN 0.850 nan 8.360 nan 0.000 0.438 108 A N 1.522 124.361 122.820 0.032 0.000 2.445 108 A HA 0.254 4.574 4.320 -0.000 0.000 0.242 108 A C -1.666 175.879 177.584 -0.065 0.000 1.075 108 A CA -1.056 50.977 52.037 -0.005 0.000 0.777 108 A CB -0.316 18.709 19.000 0.042 0.000 1.013 108 A HN 0.609 nan 8.150 nan 0.000 0.493 109 P HA -0.171 nan 4.420 nan 0.000 0.220 109 P C 0.170 177.407 177.300 -0.104 0.000 1.155 109 P CA 1.428 64.401 63.100 -0.212 0.000 0.880 109 P CB 0.050 31.459 31.700 -0.485 0.000 0.790 110 L N -1.505 119.693 121.223 -0.043 0.000 2.784 110 L HA 0.226 4.566 4.340 -0.000 0.000 0.241 110 L C 0.254 177.139 176.870 0.024 0.000 1.352 110 L CA -0.471 54.367 54.840 -0.004 0.000 0.911 110 L CB -0.054 42.017 42.059 0.020 0.000 1.227 110 L HN -0.037 nan 8.230 nan 0.000 0.501 111 N N 2.158 120.869 118.700 0.017 0.000 2.475 111 N HA 0.199 4.939 4.740 -0.000 0.000 0.267 111 N C -2.288 173.241 175.510 0.032 0.000 1.169 111 N CA -1.159 51.919 53.050 0.046 0.000 0.947 111 N CB 1.235 39.757 38.487 0.058 0.000 1.061 111 N HN 0.093 nan 8.380 nan 0.000 0.466 112 P HA 0.109 nan 4.420 nan 0.000 0.274 112 P C 0.481 177.802 177.300 0.035 0.000 1.231 112 P CA -0.323 62.808 63.100 0.052 0.000 0.790 112 P CB 0.869 32.615 31.700 0.076 0.000 0.951 113 K N 1.514 121.933 120.400 0.031 0.000 2.097 113 K HA -0.285 4.035 4.320 -0.000 0.000 0.214 113 K C 1.731 178.372 176.600 0.067 0.000 1.052 113 K CA 2.310 58.625 56.287 0.047 0.000 0.932 113 K CB -0.847 31.762 32.500 0.180 0.000 0.716 113 K HN 0.500 nan 8.250 nan 0.000 0.455 114 A N 0.728 123.588 122.820 0.068 0.000 2.072 114 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 114 A C 1.836 179.434 177.584 0.024 0.000 1.156 114 A CA 1.362 53.426 52.037 0.046 0.000 0.701 114 A CB -0.424 18.599 19.000 0.039 0.000 0.816 114 A HN 0.367 nan 8.150 nan 0.000 0.458 115 N N -0.285 118.458 118.700 0.071 0.000 2.173 115 N HA -0.135 4.605 4.740 -0.000 0.000 0.184 115 N C 1.934 177.527 175.510 0.137 0.000 1.025 115 N CA 1.212 54.343 53.050 0.134 0.000 0.852 115 N CB -0.218 38.416 38.487 0.244 0.000 0.998 115 N HN 0.460 nan 8.380 nan 0.000 0.427 116 R N 0.902 121.469 120.500 0.111 0.000 2.113 116 R HA -0.177 4.163 4.340 -0.000 0.000 0.244 116 R C 1.550 177.898 176.300 0.080 0.000 1.142 116 R CA 1.952 58.105 56.100 0.090 0.000 0.953 116 R CB -0.189 30.122 30.300 0.018 0.000 0.860 116 R HN 0.407 nan 8.270 nan 0.000 0.438 117 E N -0.269 119.968 120.200 0.063 0.000 2.204 117 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 117 E C 1.850 178.455 176.600 0.009 0.000 0.989 117 E CA 0.940 57.383 56.400 0.071 0.000 0.824 117 E CB 0.056 29.801 29.700 0.076 0.000 0.756 117 E HN 0.123 nan 8.360 nan 0.000 0.477 118 K N 0.990 121.316 120.400 -0.123 0.000 2.103 118 K HA -0.034 4.286 4.320 -0.000 0.000 0.204 118 K C 1.866 178.284 176.600 -0.303 0.000 1.052 118 K CA 1.043 57.096 56.287 -0.389 0.000 0.945 118 K CB -0.065 31.908 32.500 -0.878 0.000 0.722 118 K HN 0.035 nan 8.250 nan 0.000 0.443 119 M N -0.217 119.378 119.600 -0.007 0.000 2.073 119 M HA -0.213 4.267 4.480 -0.000 0.000 0.258 119 M C 1.853 178.250 176.300 0.161 0.000 1.070 119 M CA 2.339 57.838 55.300 0.331 0.000 1.103 119 M CB -0.580 32.225 32.600 0.342 0.000 1.321 119 M HN 0.114 nan 8.290 nan 0.000 0.405 120 T N -0.165 114.450 114.554 0.101 0.000 2.881 120 T HA -0.184 4.166 4.350 -0.000 0.000 0.270 120 T C 1.756 176.524 174.700 0.114 0.000 1.068 120 T CA 1.045 63.205 62.100 0.101 0.000 1.131 120 T CB -0.223 68.756 68.868 0.185 0.000 0.871 120 T HN 0.398 nan 8.240 nan 0.000 0.479 121 Q N 0.694 120.576 119.800 0.135 0.000 2.016 121 Q HA -0.035 4.305 4.340 -0.000 0.000 0.200 121 Q C 2.352 178.440 176.000 0.147 0.000 0.978 121 Q CA 1.326 57.224 55.803 0.159 0.000 0.833 121 Q CB -0.315 28.484 28.738 0.102 0.000 0.895 121 Q HN 0.525 nan 8.270 nan 0.000 0.427 122 I N 0.578 121.269 120.570 0.202 0.000 2.315 122 I HA -0.284 3.886 4.170 -0.000 0.000 0.248 122 I C 2.323 178.675 176.117 0.392 0.000 1.117 122 I CA 0.662 62.163 61.300 0.335 0.000 1.404 122 I CB -0.216 38.137 38.000 0.589 0.000 1.071 122 I HN 0.239 nan 8.210 nan 0.000 0.419 123 M N -0.270 119.477 119.600 0.245 0.000 2.099 123 M HA -0.122 4.358 4.480 -0.000 0.000 0.262 123 M C 2.298 178.577 176.300 -0.035 0.000 1.067 123 M CA 1.891 57.253 55.300 0.103 0.000 1.124 123 M CB -1.232 31.226 32.600 -0.236 0.000 1.353 123 M HN 0.100 nan 8.290 nan 0.000 0.410 124 F N 0.939 120.804 119.950 -0.143 0.000 2.118 124 F HA -0.074 4.453 4.527 -0.000 0.000 0.293 124 F C 2.515 178.243 175.800 -0.119 0.000 1.102 124 F CA 1.248 59.087 58.000 -0.268 0.000 1.247 124 F CB -0.729 37.794 39.000 -0.796 0.000 1.017 124 F HN 0.246 nan 8.300 nan 0.000 0.475 125 E N -0.501 119.782 120.200 0.137 0.000 2.016 125 E HA -0.152 4.198 4.350 -0.000 0.000 0.190 125 E C 2.228 178.864 176.600 0.061 0.000 0.985 125 E CA 1.997 58.473 56.400 0.126 0.000 0.802 125 E CB -0.391 29.397 29.700 0.147 0.000 0.762 125 E HN 0.437 nan 8.360 nan 0.000 0.448 126 T N -0.830 113.725 114.554 0.001 0.000 2.735 126 T HA -0.064 4.286 4.350 -0.000 0.000 0.256 126 T C 1.885 176.482 174.700 -0.171 0.000 1.042 126 T CA 0.637 62.653 62.100 -0.140 0.000 1.147 126 T CB -0.807 67.882 68.868 -0.298 0.000 0.865 126 T HN 0.031 nan 8.240 nan 0.000 0.421 127 F N 3.355 123.390 119.950 0.141 0.000 2.171 127 F HA 0.027 4.554 4.527 -0.000 0.000 0.300 127 F C 1.530 177.298 175.800 -0.054 0.000 1.090 127 F CA 1.168 59.210 58.000 0.071 0.000 1.293 127 F CB -0.916 38.123 39.000 0.065 0.000 1.013 127 F HN 0.506 nan 8.300 nan 0.000 0.486 128 N N -0.396 118.366 118.700 0.104 0.000 2.758 128 N HA -0.189 4.551 4.740 -0.000 0.000 0.248 128 N C -0.560 174.926 175.510 -0.040 0.000 1.076 128 N CA 0.170 53.254 53.050 0.056 0.000 0.696 128 N CB -1.922 36.603 38.487 0.063 0.000 0.979 128 N HN 0.151 nan 8.380 nan 0.000 0.550 129 V N -3.167 116.648 119.914 -0.164 0.000 2.673 129 V HA 0.279 4.399 4.120 -0.000 0.000 0.303 129 V C -0.420 175.561 176.094 -0.188 0.000 1.046 129 V CA -0.352 61.785 62.300 -0.273 0.000 1.126 129 V CB 0.824 32.412 31.823 -0.391 0.000 0.934 129 V HN 0.213 nan 8.190 nan 0.000 0.487 130 P HA 0.086 nan 4.420 nan 0.000 0.216 130 P C 0.440 177.708 177.300 -0.053 0.000 1.153 130 P CA 1.810 64.875 63.100 -0.059 0.000 0.844 130 P CB 0.361 31.992 31.700 -0.115 0.000 0.787 131 A N -0.692 121.937 122.820 -0.318 0.000 2.469 131 A HA 0.812 5.132 4.320 -0.000 0.000 0.299 131 A C -0.487 176.754 177.584 -0.571 0.000 1.098 131 A CA -0.586 51.173 52.037 -0.462 0.000 0.737 131 A CB 1.355 19.707 19.000 -1.080 0.000 1.312 131 A HN 0.155 nan 8.150 nan 0.000 0.414 132 M N -0.113 119.272 119.600 -0.359 0.000 2.569 132 M HA 0.822 5.302 4.480 -0.000 0.000 0.279 132 M C -1.487 175.002 176.300 0.314 0.000 1.253 132 M CA -0.464 54.720 55.300 -0.193 0.000 0.867 132 M CB 1.510 33.822 32.600 -0.480 0.000 1.727 132 M HN 0.775 nan 8.290 nan 0.000 0.467 133 Y N 0.398 120.835 120.300 0.227 0.000 2.562 133 Y HA 0.842 5.392 4.550 -0.000 0.000 0.345 133 Y C -1.954 174.026 175.900 0.133 0.000 1.045 133 Y CA -0.891 57.375 58.100 0.277 0.000 1.028 133 Y CB 2.225 40.968 38.460 0.472 0.000 1.297 133 Y HN 0.764 nan 8.280 nan 0.000 0.463 134 V N 3.854 123.641 119.914 -0.213 0.000 2.588 134 V HA 0.899 5.019 4.120 -0.000 0.000 0.304 134 V C -0.763 175.163 176.094 -0.280 0.000 1.042 134 V CA -0.546 61.673 62.300 -0.135 0.000 0.877 134 V CB 1.335 33.103 31.823 -0.090 0.000 0.996 134 V HN 0.862 nan 8.190 nan 0.000 0.425 135 A N 4.450 127.250 122.820 -0.033 0.000 2.414 135 A HA 0.897 5.217 4.320 -0.000 0.000 0.306 135 A C -0.915 176.681 177.584 0.020 0.000 1.054 135 A CA -0.657 51.391 52.037 0.018 0.000 0.724 135 A CB 1.072 20.200 19.000 0.213 0.000 1.267 135 A HN 0.719 nan 8.150 nan 0.000 0.418 136 I N 2.542 123.115 120.570 0.005 0.000 2.505 136 I HA 0.037 4.207 4.170 -0.000 0.000 0.287 136 I C 1.594 177.706 176.117 -0.008 0.000 1.104 136 I CA 0.425 61.718 61.300 -0.012 0.000 1.387 136 I CB 0.163 38.145 38.000 -0.029 0.000 1.404 136 I HN 0.904 nan 8.210 nan 0.000 0.528 137 Q N 5.120 124.911 119.800 -0.014 0.000 1.954 137 Q HA -0.354 3.986 4.340 -0.000 0.000 0.215 137 Q C 2.216 178.211 176.000 -0.010 0.000 1.026 137 Q CA 2.820 58.619 55.803 -0.005 0.000 0.881 137 Q CB -0.332 28.393 28.738 -0.021 0.000 0.977 137 Q HN 0.903 nan 8.270 nan 0.000 0.416 138 A N -0.033 122.754 122.820 -0.054 0.000 2.032 138 A HA -0.174 4.146 4.320 -0.000 0.000 0.221 138 A C 2.263 179.840 177.584 -0.012 0.000 1.165 138 A CA 1.677 53.690 52.037 -0.041 0.000 0.645 138 A CB -0.672 18.276 19.000 -0.087 0.000 0.807 138 A HN 0.277 nan 8.150 nan 0.000 0.453 139 V N -0.133 119.776 119.914 -0.008 0.000 2.515 139 V HA -0.219 3.901 4.120 -0.000 0.000 0.250 139 V C 2.422 178.559 176.094 0.072 0.000 1.058 139 V CA 1.737 64.049 62.300 0.021 0.000 1.064 139 V CB -0.683 31.150 31.823 0.017 0.000 0.675 139 V HN 0.589 nan 8.190 nan 0.000 0.461 140 L N -0.561 120.704 121.223 0.071 0.000 2.156 140 L HA -0.075 4.265 4.340 -0.000 0.000 0.208 140 L C 2.622 179.552 176.870 0.101 0.000 1.095 140 L CA 1.002 55.909 54.840 0.112 0.000 0.770 140 L CB -0.579 41.526 42.059 0.077 0.000 0.914 140 L HN 0.288 nan 8.230 nan 0.000 0.439 141 S N 0.470 116.208 115.700 0.063 0.000 2.359 141 S HA -0.218 4.252 4.470 -0.000 0.000 0.224 141 S C 1.899 176.520 174.600 0.035 0.000 1.035 141 S CA 1.497 59.725 58.200 0.047 0.000 1.018 141 S CB -0.335 62.884 63.200 0.032 0.000 0.876 141 S HN 0.227 nan 8.310 nan 0.000 0.448 142 L N 0.331 121.577 121.223 0.039 0.000 2.046 142 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 142 L C 2.051 178.941 176.870 0.033 0.000 1.077 142 L CA 1.691 56.550 54.840 0.031 0.000 0.747 142 L CB -0.733 41.347 42.059 0.035 0.000 0.896 142 L HN 0.328 nan 8.230 nan 0.000 0.432 143 Y N 0.092 120.376 120.300 -0.026 0.000 2.128 143 Y HA -0.279 4.271 4.550 -0.000 0.000 0.284 143 Y C 2.425 178.298 175.900 -0.045 0.000 1.154 143 Y CA 1.600 59.676 58.100 -0.040 0.000 1.149 143 Y CB -0.749 37.680 38.460 -0.051 0.000 0.976 143 Y HN 0.246 nan 8.280 nan 0.000 0.505 144 A N -1.009 121.728 122.820 -0.138 0.000 1.986 144 A HA -0.220 4.100 4.320 -0.000 0.000 0.220 144 A C 2.382 179.869 177.584 -0.162 0.000 1.171 144 A CA 2.160 54.102 52.037 -0.159 0.000 0.640 144 A CB -1.048 17.936 19.000 -0.028 0.000 0.811 144 A HN 0.493 nan 8.150 nan 0.000 0.451 145 S N -1.733 113.895 115.700 -0.119 0.000 2.453 145 S HA 0.294 4.764 4.470 -0.000 0.000 0.231 145 S C 1.379 175.896 174.600 -0.139 0.000 1.005 145 S CA 0.956 59.099 58.200 -0.096 0.000 0.949 145 S CB -0.171 62.999 63.200 -0.050 0.000 0.774 145 S HN 1.788 nan 8.310 nan 0.000 0.510 146 G N 1.763 110.425 108.800 -0.230 0.000 2.203 146 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.231 146 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.231 146 G C -0.286 174.538 174.900 -0.127 0.000 1.058 146 G CA -0.576 44.373 45.100 -0.252 0.000 0.781 146 G HN 0.438 nan 8.290 nan 0.000 0.496 147 R N -0.421 120.034 120.500 -0.076 0.000 2.561 147 R HA 0.592 4.932 4.340 -0.000 0.000 0.297 147 R C 1.518 177.827 176.300 0.014 0.000 0.969 147 R CA -0.209 55.877 56.100 -0.023 0.000 0.879 147 R CB 1.298 31.589 30.300 -0.014 0.000 1.178 147 R HN 0.264 nan 8.270 nan 0.000 0.445 148 T N -1.834 112.726 114.554 0.009 0.000 2.851 148 T HA -0.025 4.325 4.350 -0.000 0.000 0.262 148 T C 0.983 175.665 174.700 -0.030 0.000 1.043 148 T CA 0.819 62.923 62.100 0.005 0.000 1.140 148 T CB 0.111 68.961 68.868 -0.029 0.000 0.872 148 T HN 0.355 nan 8.240 nan 0.000 0.446 149 T N 1.252 115.779 114.554 -0.044 0.000 2.902 149 T HA 0.655 5.005 4.350 -0.000 0.000 0.283 149 T C 0.032 174.742 174.700 0.017 0.000 1.009 149 T CA 0.050 62.138 62.100 -0.020 0.000 1.051 149 T CB 1.296 70.155 68.868 -0.015 0.000 0.999 149 T HN 0.811 nan 8.240 nan 0.000 0.474 150 G N 1.304 110.117 108.800 0.021 0.000 2.368 150 G HA2 0.339 4.299 3.960 -0.000 0.000 0.303 150 G HA3 0.339 4.299 3.960 -0.000 0.000 0.303 150 G C -1.764 173.125 174.900 -0.018 0.000 1.590 150 G CA -0.965 44.139 45.100 0.006 0.000 0.938 150 G HN 0.856 nan 8.290 nan 0.000 0.675 151 I N 2.038 122.591 120.570 -0.029 0.000 2.328 151 I HA 0.577 4.747 4.170 -0.000 0.000 0.287 151 I C -0.245 175.857 176.117 -0.024 0.000 1.012 151 I CA -0.939 60.334 61.300 -0.045 0.000 1.195 151 I CB 0.986 38.940 38.000 -0.077 0.000 1.350 151 I HN 0.296 nan 8.210 nan 0.000 0.464 152 V N 8.104 128.005 119.914 -0.022 0.000 2.465 152 V HA 0.270 4.390 4.120 -0.000 0.000 0.279 152 V C -0.153 175.942 176.094 0.003 0.000 1.045 152 V CA -0.569 61.727 62.300 -0.007 0.000 0.938 152 V CB 1.417 33.235 31.823 -0.008 0.000 0.986 152 V HN 0.563 nan 8.190 nan 0.000 0.467 153 L N 4.586 125.818 121.223 0.015 0.000 2.319 153 L HA 0.690 5.030 4.340 -0.000 0.000 0.281 153 L C -0.843 176.051 176.870 0.039 0.000 1.005 153 L CA 0.172 55.028 54.840 0.026 0.000 0.828 153 L CB 1.516 43.581 42.059 0.010 0.000 1.227 153 L HN 0.665 nan 8.230 nan 0.000 0.415 154 D N 2.849 123.295 120.400 0.076 0.000 2.505 154 D HA 0.290 4.930 4.640 -0.000 0.000 0.250 154 D C -1.316 175.043 176.300 0.099 0.000 1.164 154 D CA -0.002 54.047 54.000 0.082 0.000 0.870 154 D CB 1.807 42.658 40.800 0.086 0.000 1.160 154 D HN 0.395 nan 8.370 nan 0.000 0.549 155 S N 2.817 118.547 115.700 0.050 0.000 2.475 155 S HA 0.611 5.081 4.470 -0.000 0.000 0.249 155 S C 0.506 175.122 174.600 0.027 0.000 1.298 155 S CA -0.512 57.708 58.200 0.033 0.000 1.125 155 S CB 0.028 63.242 63.200 0.023 0.000 1.054 155 S HN 0.516 nan 8.310 nan 0.000 0.484 156 G N 2.411 111.236 108.800 0.042 0.000 2.489 156 G HA2 0.107 4.067 3.960 -0.000 0.000 0.271 156 G HA3 0.107 4.067 3.960 -0.000 0.000 0.271 156 G C 0.549 175.451 174.900 0.004 0.000 1.427 156 G CA 0.002 45.114 45.100 0.022 0.000 1.057 156 G HN 0.653 nan 8.290 nan 0.000 0.532 157 D N -1.770 118.624 120.400 -0.011 0.000 2.149 157 D HA 0.064 4.704 4.640 -0.000 0.000 0.201 157 D C 1.832 178.114 176.300 -0.030 0.000 0.972 157 D CA 1.594 55.580 54.000 -0.023 0.000 0.835 157 D CB -0.189 40.592 40.800 -0.031 0.000 0.966 157 D HN 0.436 nan 8.370 nan 0.000 0.476 158 G N -0.670 108.102 108.800 -0.046 0.000 4.238 158 G HA2 0.441 4.401 3.960 -0.000 0.000 0.292 158 G HA3 0.441 4.401 3.960 -0.000 0.000 0.292 158 G C -0.872 174.055 174.900 0.045 0.000 1.036 158 G CA 0.069 45.130 45.100 -0.065 0.000 0.812 158 G HN 0.331 nan 8.290 nan 0.000 0.489 159 V N -2.483 117.441 119.914 0.017 0.000 2.851 159 V HA 0.518 4.638 4.120 -0.000 0.000 0.290 159 V C -0.355 175.689 176.094 -0.084 0.000 1.330 159 V CA -0.985 61.284 62.300 -0.051 0.000 0.944 159 V CB 0.646 32.426 31.823 -0.072 0.000 1.090 159 V HN 0.020 nan 8.190 nan 0.000 0.436 160 T N 3.048 117.509 114.554 -0.155 0.000 2.874 160 T HA 0.793 5.143 4.350 -0.000 0.000 0.281 160 T C -0.546 173.976 174.700 -0.297 0.000 0.994 160 T CA -0.008 62.016 62.100 -0.127 0.000 1.015 160 T CB 1.071 69.883 68.868 -0.094 0.000 1.028 160 T HN 0.947 nan 8.240 nan 0.000 0.523 161 H N -0.453 118.607 119.070 -0.017 0.000 2.933 161 H HA 0.556 5.112 4.556 -0.000 0.000 0.310 161 H C -1.067 174.243 175.328 -0.031 0.000 1.351 161 H CA -0.888 55.147 56.048 -0.021 0.000 1.137 161 H CB 1.561 31.314 29.762 -0.015 0.000 1.853 161 H HN 0.566 nan 8.280 nan 0.000 0.539 162 N N -0.158 118.612 118.700 0.118 0.000 2.455 162 N HA 0.466 5.206 4.740 -0.000 0.000 0.285 162 N C -1.959 173.550 175.510 -0.002 0.000 1.080 162 N CA -0.461 52.608 53.050 0.032 0.000 0.932 162 N CB 2.745 41.231 38.487 -0.002 0.000 1.610 162 N HN 0.157 nan 8.380 nan 0.000 0.493 163 V N 2.749 122.639 119.914 -0.039 0.000 2.419 163 V HA 0.490 4.610 4.120 -0.000 0.000 0.287 163 V C -2.290 173.739 176.094 -0.108 0.000 1.017 163 V CA -1.391 60.856 62.300 -0.087 0.000 0.844 163 V CB 1.760 33.526 31.823 -0.095 0.000 1.011 163 V HN 0.564 nan 8.190 nan 0.000 0.429 164 P HA 0.364 nan 4.420 nan 0.000 0.279 164 P C -0.571 176.628 177.300 -0.168 0.000 1.318 164 P CA 0.031 63.042 63.100 -0.148 0.000 0.819 164 P CB 0.857 32.451 31.700 -0.177 0.000 0.927 165 I N 5.124 125.637 120.570 -0.095 0.000 2.312 165 I HA 0.279 4.449 4.170 -0.000 0.000 0.290 165 I C 0.033 176.161 176.117 0.018 0.000 1.008 165 I CA -0.935 60.316 61.300 -0.080 0.000 1.226 165 I CB 0.769 38.740 38.000 -0.048 0.000 1.371 165 I HN 0.325 nan 8.210 nan 0.000 0.468 166 Y N 5.591 125.838 120.300 -0.087 0.000 2.352 166 Y HA 0.215 4.765 4.550 -0.000 0.000 0.339 166 Y C 0.553 176.498 175.900 0.075 0.000 0.992 166 Y CA -0.656 57.443 58.100 -0.000 0.000 1.100 166 Y CB 0.982 39.448 38.460 0.010 0.000 1.192 166 Y HN 0.518 nan 8.280 nan 0.000 0.458 167 E N 4.544 124.344 120.200 -0.666 0.000 2.038 167 E HA -0.255 4.095 4.350 -0.000 0.000 0.181 167 E C 0.982 177.525 176.600 -0.095 0.000 1.383 167 E CA 1.499 57.670 56.400 -0.382 0.000 0.677 167 E CB -1.336 28.082 29.700 -0.471 0.000 1.051 167 E HN 1.100 nan 8.360 nan 0.000 0.317 168 G N 0.104 108.888 108.800 -0.026 0.000 2.136 168 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.242 168 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.242 168 G C -0.425 174.553 174.900 0.130 0.000 0.989 168 G CA 0.347 45.474 45.100 0.045 0.000 0.682 168 G HN 0.412 nan 8.290 nan 0.000 0.522 169 Y N 0.484 120.765 120.300 -0.031 0.000 2.327 169 Y HA 0.634 5.184 4.550 -0.000 0.000 0.325 169 Y C 0.118 175.981 175.900 -0.061 0.000 0.999 169 Y CA -1.616 56.459 58.100 -0.043 0.000 1.195 169 Y CB 1.138 39.592 38.460 -0.010 0.000 1.132 169 Y HN 0.724 nan 8.280 nan 0.000 0.455 170 A N 7.850 130.511 122.820 -0.265 0.000 2.897 170 A HA 0.261 4.581 4.320 -0.000 0.000 0.287 170 A C -0.009 177.173 177.584 -0.671 0.000 1.748 170 A CA -0.291 51.523 52.037 -0.372 0.000 1.397 170 A CB -1.317 17.564 19.000 -0.200 0.000 1.049 170 A HN 0.829 nan 8.150 nan 0.000 0.592 171 L N 4.129 124.883 121.223 -0.781 0.000 2.865 171 L HA -0.001 4.339 4.340 -0.000 0.000 0.283 171 L C -1.043 175.441 176.870 -0.644 0.000 1.101 171 L CA -0.692 53.633 54.840 -0.858 0.000 1.061 171 L CB 0.061 41.644 42.059 -0.794 0.000 1.437 171 L HN 0.538 nan 8.230 nan 0.000 0.460 172 P HA -0.085 nan 4.420 nan 0.000 0.258 172 P C 0.612 177.880 177.300 -0.052 0.000 1.319 172 P CA 0.793 63.780 63.100 -0.188 0.000 0.785 172 P CB -0.117 31.528 31.700 -0.091 0.000 1.252 173 H N -2.187 116.837 119.070 -0.077 0.000 2.648 173 H HA 0.460 5.016 4.556 -0.000 0.000 0.265 173 H C 1.099 176.398 175.328 -0.049 0.000 0.961 173 H CA 0.380 56.402 56.048 -0.043 0.000 1.185 173 H CB 0.006 29.751 29.762 -0.029 0.000 1.449 173 H HN 0.111 nan 8.280 nan 0.000 0.523 174 A N 1.438 124.180 122.820 -0.129 0.000 2.419 174 A HA 0.272 4.592 4.320 -0.000 0.000 0.233 174 A C 0.892 178.434 177.584 -0.070 0.000 1.217 174 A CA -0.470 51.519 52.037 -0.080 0.000 0.944 174 A CB 0.038 18.967 19.000 -0.118 0.000 1.025 174 A HN 0.166 nan 8.150 nan 0.000 0.524 175 I N 1.727 122.248 120.570 -0.082 0.000 2.792 175 I HA -0.041 4.129 4.170 -0.000 0.000 0.284 175 I C 0.183 176.309 176.117 0.015 0.000 1.166 175 I CA 0.421 61.695 61.300 -0.043 0.000 1.375 175 I CB 0.017 37.981 38.000 -0.061 0.000 1.421 175 I HN 0.290 nan 8.210 nan 0.000 0.544 176 M N 7.140 126.757 119.600 0.029 0.000 2.444 176 M HA 0.494 4.974 4.480 -0.000 0.000 0.319 176 M C -0.104 176.230 176.300 0.057 0.000 1.183 176 M CA -0.033 55.283 55.300 0.025 0.000 1.032 176 M CB 1.416 34.014 32.600 -0.005 0.000 1.569 176 M HN 0.434 nan 8.290 nan 0.000 0.468 177 R N 1.740 122.220 120.500 -0.034 0.000 2.651 177 R HA 0.748 5.088 4.340 -0.000 0.000 0.278 177 R C -2.284 173.900 176.300 -0.194 0.000 1.010 177 R CA -0.635 55.345 56.100 -0.200 0.000 0.896 177 R CB 1.226 31.474 30.300 -0.088 0.000 1.211 177 R HN 0.620 nan 8.270 nan 0.000 0.456 178 L N 3.506 124.577 121.223 -0.254 0.000 2.446 178 L HA 0.311 4.651 4.340 -0.000 0.000 0.268 178 L C -0.948 175.844 176.870 -0.130 0.000 0.975 178 L CA -0.431 54.317 54.840 -0.152 0.000 0.848 178 L CB 2.134 44.125 42.059 -0.114 0.000 1.225 178 L HN 0.604 nan 8.230 nan 0.000 0.410 179 D N 5.759 126.093 120.400 -0.111 0.000 2.885 179 D HA 0.300 4.940 4.640 -0.000 0.000 0.234 179 D C -0.465 175.804 176.300 -0.052 0.000 1.129 179 D CA 0.429 54.377 54.000 -0.086 0.000 0.991 179 D CB -0.138 40.494 40.800 -0.281 0.000 1.137 179 D HN 0.393 nan 8.370 nan 0.000 0.459 180 L N -3.040 118.172 121.223 -0.019 0.000 2.795 180 L HA 0.756 5.096 4.340 -0.000 0.000 0.260 180 L C -0.874 175.997 176.870 0.002 0.000 0.935 180 L CA -0.810 54.027 54.840 -0.005 0.000 0.985 180 L CB 1.223 43.261 42.059 -0.035 0.000 1.433 180 L HN -0.062 nan 8.230 nan 0.000 0.447 181 A N 3.347 126.182 122.820 0.026 0.000 1.565 181 A HA 0.729 5.049 4.320 -0.000 0.000 0.157 181 A C 1.170 178.796 177.584 0.070 0.000 1.542 181 A CA 0.620 52.682 52.037 0.042 0.000 2.830 181 A CB -0.843 18.173 19.000 0.026 0.000 3.033 181 A HN 0.864 nan 8.150 nan 0.000 1.309 182 G N -0.119 108.712 108.800 0.051 0.000 2.424 182 G HA2 -0.087 3.872 3.960 -0.000 0.000 0.214 182 G HA3 -0.087 3.872 3.960 -0.000 0.000 0.214 182 G C 1.583 176.515 174.900 0.054 0.000 1.202 182 G CA 1.318 46.450 45.100 0.055 0.000 0.793 182 G HN 0.572 nan 8.290 nan 0.000 0.534 183 R N 0.603 121.115 120.500 0.020 0.000 2.080 183 R HA -0.117 4.223 4.340 -0.000 0.000 0.236 183 R C 2.319 178.638 176.300 0.031 0.000 1.137 183 R CA 2.172 58.278 56.100 0.011 0.000 0.943 183 R CB -0.471 29.813 30.300 -0.026 0.000 0.846 183 R HN 0.382 nan 8.270 nan 0.000 0.431 184 D N 0.057 120.478 120.400 0.035 0.000 2.149 184 D HA -0.177 4.463 4.640 -0.000 0.000 0.198 184 D C 1.693 178.049 176.300 0.092 0.000 0.990 184 D CA 1.000 55.026 54.000 0.044 0.000 0.839 184 D CB -0.018 40.798 40.800 0.027 0.000 0.948 184 D HN 0.134 nan 8.370 nan 0.000 0.460 185 L N 0.342 121.635 121.223 0.116 0.000 2.156 185 L HA -0.067 4.273 4.340 -0.000 0.000 0.208 185 L C 2.309 179.273 176.870 0.157 0.000 1.095 185 L CA 1.479 56.424 54.840 0.175 0.000 0.770 185 L CB -0.752 41.422 42.059 0.191 0.000 0.914 185 L HN 0.035 nan 8.230 nan 0.000 0.439 186 T N -1.140 113.477 114.554 0.105 0.000 2.777 186 T HA -0.146 4.204 4.350 -0.000 0.000 0.266 186 T C 1.343 176.066 174.700 0.037 0.000 1.040 186 T CA 1.502 63.634 62.100 0.053 0.000 1.141 186 T CB -0.168 68.713 68.868 0.023 0.000 0.868 186 T HN 0.266 nan 8.240 nan 0.000 0.444 187 D N -0.248 120.189 120.400 0.061 0.000 2.277 187 D HA 0.005 4.645 4.640 -0.000 0.000 0.208 187 D C 1.456 177.830 176.300 0.123 0.000 0.962 187 D CA 0.328 54.369 54.000 0.068 0.000 0.865 187 D CB -0.144 40.688 40.800 0.054 0.000 0.939 187 D HN 0.338 nan 8.370 nan 0.000 0.510 188 Y N 0.855 121.164 120.300 0.014 0.000 2.220 188 Y HA -0.064 4.486 4.550 -0.000 0.000 0.291 188 Y C 1.900 177.817 175.900 0.028 0.000 1.129 188 Y CA 0.755 58.866 58.100 0.018 0.000 1.161 188 Y CB -0.531 37.936 38.460 0.010 0.000 0.997 188 Y HN -0.038 nan 8.280 nan 0.000 0.522 189 L N -0.025 121.128 121.223 -0.117 0.000 2.079 189 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 189 L C 2.439 179.246 176.870 -0.105 0.000 1.081 189 L CA 2.087 56.821 54.840 -0.177 0.000 0.752 189 L CB -0.854 41.160 42.059 -0.075 0.000 0.896 189 L HN 0.373 nan 8.230 nan 0.000 0.433 190 M N -0.422 119.154 119.600 -0.041 0.000 2.089 190 M HA -0.308 4.172 4.480 -0.000 0.000 0.257 190 M C 2.184 178.551 176.300 0.111 0.000 1.071 190 M CA 2.028 57.360 55.300 0.053 0.000 1.096 190 M CB -0.299 32.335 32.600 0.058 0.000 1.330 190 M HN 0.158 nan 8.290 nan 0.000 0.403 191 K N -0.214 120.202 120.400 0.026 0.000 2.025 191 K HA -0.084 4.236 4.320 -0.000 0.000 0.207 191 K C 1.924 178.515 176.600 -0.015 0.000 1.049 191 K CA 1.892 58.200 56.287 0.034 0.000 0.933 191 K CB -0.600 31.942 32.500 0.071 0.000 0.714 191 K HN 0.652 nan 8.250 nan 0.000 0.438 192 I N -1.269 119.208 120.570 -0.156 0.000 2.493 192 I HA -0.199 3.971 4.170 -0.000 0.000 0.254 192 I C 1.514 177.616 176.117 -0.025 0.000 1.160 192 I CA 1.121 62.331 61.300 -0.150 0.000 1.445 192 I CB -0.252 37.555 38.000 -0.322 0.000 1.086 192 I HN -0.062 nan 8.210 nan 0.000 0.433 193 L N 1.850 123.128 121.223 0.090 0.000 2.156 193 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 193 L C 2.924 179.936 176.870 0.237 0.000 1.095 193 L CA 2.288 57.308 54.840 0.301 0.000 0.770 193 L CB -1.321 41.090 42.059 0.586 0.000 0.914 193 L HN 0.516 nan 8.230 nan 0.000 0.439 194 T N -3.867 110.789 114.554 0.169 0.000 2.857 194 T HA -0.144 4.206 4.350 -0.000 0.000 0.266 194 T C 1.688 176.377 174.700 -0.018 0.000 1.048 194 T CA 1.058 63.197 62.100 0.065 0.000 1.139 194 T CB -0.325 68.591 68.868 0.080 0.000 0.874 194 T HN 0.330 nan 8.240 nan 0.000 0.455 195 E N 1.066 121.258 120.200 -0.014 0.000 2.077 195 E HA -0.078 4.272 4.350 -0.000 0.000 0.193 195 E C 2.222 178.765 176.600 -0.096 0.000 0.989 195 E CA 0.711 57.086 56.400 -0.042 0.000 0.800 195 E CB -0.188 29.499 29.700 -0.021 0.000 0.746 195 E HN 0.418 nan 8.360 nan 0.000 0.452 196 R N -0.397 120.023 120.500 -0.133 0.000 2.366 196 R HA -0.072 4.268 4.340 -0.000 0.000 0.201 196 R C 0.678 176.692 176.300 -0.476 0.000 1.057 196 R CA 0.717 56.663 56.100 -0.255 0.000 1.086 196 R CB -0.211 29.958 30.300 -0.218 0.000 0.914 196 R HN 0.333 nan 8.270 nan 0.000 0.476 197 G N -1.147 107.451 108.800 -0.338 0.000 2.259 197 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.217 197 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.217 197 G C 0.005 174.755 174.900 -0.249 0.000 1.001 197 G CA -0.170 44.746 45.100 -0.306 0.000 0.627 197 G HN 0.357 nan 8.290 nan 0.000 0.501 198 Y N 1.084 121.285 120.300 -0.164 0.000 2.296 198 Y HA 0.535 5.085 4.550 -0.000 0.000 0.343 198 Y C 1.037 176.700 175.900 -0.395 0.000 1.292 198 Y CA 0.292 58.182 58.100 -0.350 0.000 1.490 198 Y CB 1.052 39.158 38.460 -0.590 0.000 1.359 198 Y HN 0.085 nan 8.280 nan 0.000 0.599 199 S N 1.454 116.940 115.700 -0.357 0.000 2.774 199 S HA 0.389 4.859 4.470 -0.000 0.000 0.297 199 S C -1.239 173.107 174.600 -0.424 0.000 1.143 199 S CA -0.700 57.332 58.200 -0.280 0.000 1.090 199 S CB -0.167 62.955 63.200 -0.129 0.000 1.019 199 S HN 0.462 nan 8.310 nan 0.000 0.482 200 F N 3.089 123.071 119.950 0.054 0.000 2.344 200 F HA 0.223 4.750 4.527 -0.000 0.000 0.344 200 F C 1.373 177.188 175.800 0.025 0.000 1.140 200 F CA -0.631 57.386 58.000 0.028 0.000 1.256 200 F CB 0.532 39.545 39.000 0.021 0.000 1.573 200 F HN 0.494 nan 8.300 nan 0.000 0.547 201 V N -2.355 117.644 119.914 0.142 0.000 2.690 201 V HA 0.055 4.175 4.120 -0.000 0.000 0.240 201 V C 1.247 177.391 176.094 0.083 0.000 1.078 201 V CA 0.671 63.027 62.300 0.092 0.000 1.102 201 V CB -0.509 31.343 31.823 0.049 0.000 0.800 201 V HN 0.484 nan 8.190 nan 0.000 0.479 202 T N -0.767 113.835 114.554 0.079 0.000 2.748 202 T HA 0.142 4.492 4.350 -0.000 0.000 0.304 202 T C 1.206 175.946 174.700 0.067 0.000 1.041 202 T CA 0.811 62.949 62.100 0.063 0.000 1.033 202 T CB 0.682 69.580 68.868 0.050 0.000 0.995 202 T HN 0.456 nan 8.240 nan 0.000 0.536 203 T N 1.356 115.938 114.554 0.046 0.000 2.643 203 T HA -0.032 4.318 4.350 -0.000 0.000 0.264 203 T C 2.433 177.155 174.700 0.036 0.000 1.045 203 T CA 1.270 63.392 62.100 0.037 0.000 1.155 203 T CB -0.997 67.885 68.868 0.023 0.000 0.863 203 T HN 0.827 nan 8.240 nan 0.000 0.420 204 A N 1.250 124.092 122.820 0.036 0.000 2.067 204 A HA -0.079 4.241 4.320 -0.000 0.000 0.219 204 A C 2.168 179.784 177.584 0.054 0.000 1.158 204 A CA 1.353 53.411 52.037 0.036 0.000 0.661 204 A CB -0.589 18.431 19.000 0.034 0.000 0.801 204 A HN 0.581 nan 8.150 nan 0.000 0.452 205 E N -0.613 119.644 120.200 0.096 0.000 2.150 205 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 205 E C 2.304 178.964 176.600 0.099 0.000 0.985 205 E CA 1.018 57.534 56.400 0.193 0.000 0.814 205 E CB -0.029 29.837 29.700 0.277 0.000 0.752 205 E HN 0.590 nan 8.360 nan 0.000 0.466 206 R N 0.239 120.775 120.500 0.060 0.000 2.052 206 R HA -0.038 4.302 4.340 -0.000 0.000 0.224 206 R C 2.171 178.440 176.300 -0.052 0.000 1.149 206 R CA 0.793 56.891 56.100 -0.004 0.000 0.962 206 R CB -0.151 30.172 30.300 0.040 0.000 0.856 206 R HN -0.052 nan 8.270 nan 0.000 0.433 207 E N 1.105 121.294 120.200 -0.020 0.000 2.301 207 E HA -0.208 4.142 4.350 -0.000 0.000 0.202 207 E C 1.732 178.302 176.600 -0.050 0.000 1.017 207 E CA 1.270 57.654 56.400 -0.026 0.000 0.831 207 E CB -0.235 29.462 29.700 -0.004 0.000 0.742 207 E HN 0.506 nan 8.360 nan 0.000 0.491 208 I N -3.693 116.837 120.570 -0.067 0.000 2.928 208 I HA -0.076 4.093 4.170 -0.000 0.000 0.266 208 I C 1.660 177.645 176.117 -0.221 0.000 1.234 208 I CA 0.396 61.644 61.300 -0.087 0.000 1.483 208 I CB -0.051 37.974 38.000 0.041 0.000 1.097 208 I HN -0.136 nan 8.210 nan 0.000 0.455 209 V N 2.958 122.693 119.914 -0.299 0.000 2.594 209 V HA -0.218 3.902 4.120 -0.000 0.000 0.253 209 V C 2.774 178.737 176.094 -0.218 0.000 1.069 209 V CA 2.303 64.388 62.300 -0.357 0.000 1.082 209 V CB -1.103 30.486 31.823 -0.389 0.000 0.680 209 V HN 0.617 nan 8.190 nan 0.000 0.469 210 R N 0.377 120.784 120.500 -0.155 0.000 2.236 210 R HA -0.075 4.265 4.340 -0.000 0.000 0.208 210 R C 1.678 177.896 176.300 -0.136 0.000 1.036 210 R CA 1.500 57.535 56.100 -0.109 0.000 1.001 210 R CB -0.514 29.744 30.300 -0.070 0.000 0.896 210 R HN 0.499 nan 8.270 nan 0.000 0.464 211 D N 1.334 121.612 120.400 -0.204 0.000 2.123 211 D HA -0.044 4.596 4.640 -0.000 0.000 0.200 211 D C 1.800 177.916 176.300 -0.307 0.000 0.976 211 D CA 1.039 54.883 54.000 -0.260 0.000 0.831 211 D CB 0.104 40.685 40.800 -0.365 0.000 0.974 211 D HN 0.230 nan 8.370 nan 0.000 0.469 212 I N 0.499 120.845 120.570 -0.373 0.000 2.163 212 I HA -0.253 3.917 4.170 -0.000 0.000 0.243 212 I C 2.532 178.592 176.117 -0.095 0.000 1.085 212 I CA 0.960 62.099 61.300 -0.268 0.000 1.347 212 I CB -0.459 37.392 38.000 -0.250 0.000 1.044 212 I HN 0.060 nan 8.210 nan 0.000 0.408 213 K N 1.409 121.772 120.400 -0.062 0.000 2.001 213 K HA -0.277 4.043 4.320 -0.000 0.000 0.214 213 K C 1.977 178.624 176.600 0.079 0.000 1.050 213 K CA 2.172 58.495 56.287 0.062 0.000 0.934 213 K CB -0.154 32.381 32.500 0.058 0.000 0.718 213 K HN 0.315 nan 8.250 nan 0.000 0.443 214 E N 0.256 120.435 120.200 -0.035 0.000 2.007 214 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 214 E C 2.140 178.722 176.600 -0.029 0.000 0.999 214 E CA 1.747 58.102 56.400 -0.076 0.000 0.811 214 E CB 0.012 29.651 29.700 -0.101 0.000 0.762 214 E HN 0.123 nan 8.360 nan 0.000 0.450 215 K N 0.348 120.725 120.400 -0.038 0.000 1.969 215 K HA -0.094 4.226 4.320 -0.000 0.000 0.216 215 K C 2.052 178.696 176.600 0.074 0.000 1.048 215 K CA 1.344 57.629 56.287 -0.004 0.000 0.948 215 K CB -0.450 32.019 32.500 -0.052 0.000 0.726 215 K HN 0.068 nan 8.250 nan 0.000 0.442 216 L N -0.092 121.177 121.223 0.076 0.000 2.127 216 L HA 0.020 4.360 4.340 -0.000 0.000 0.203 216 L C 0.714 177.748 176.870 0.274 0.000 1.080 216 L CA -0.108 54.816 54.840 0.140 0.000 0.768 216 L CB -0.182 41.919 42.059 0.071 0.000 0.924 216 L HN 0.103 nan 8.230 nan 0.000 0.444 217 C N 0.307 119.758 119.300 0.252 0.000 2.597 217 C HA 0.039 4.499 4.460 -0.000 0.000 0.412 217 C C 0.182 175.426 174.990 0.423 0.000 1.348 217 C CA -0.123 59.078 59.018 0.305 0.000 1.769 217 C CB -1.192 26.692 27.740 0.240 0.000 2.641 217 C HN 0.164 nan 8.230 nan 0.000 0.612 218 Y N -0.200 120.174 120.300 0.123 0.000 2.576 218 Y HA 0.557 5.107 4.550 -0.000 0.000 0.346 218 Y C -0.257 175.692 175.900 0.082 0.000 1.018 218 Y CA -0.892 57.281 58.100 0.122 0.000 1.050 218 Y CB 1.676 40.207 38.460 0.117 0.000 1.280 218 Y HN 0.371 nan 8.280 nan 0.000 0.474 219 V N 2.805 122.790 119.914 0.119 0.000 2.334 219 V HA 0.535 4.655 4.120 -0.000 0.000 0.281 219 V C -0.074 176.074 176.094 0.091 0.000 1.016 219 V CA -1.175 61.173 62.300 0.081 0.000 0.832 219 V CB 0.839 32.655 31.823 -0.011 0.000 0.999 219 V HN 0.859 nan 8.190 nan 0.000 0.439 220 A N 6.667 129.584 122.820 0.161 0.000 2.566 220 A HA 0.333 4.653 4.320 -0.000 0.000 0.245 220 A C 0.406 177.972 177.584 -0.031 0.000 1.056 220 A CA -0.052 52.023 52.037 0.062 0.000 0.757 220 A CB -0.141 18.962 19.000 0.172 0.000 0.979 220 A HN 0.883 nan 8.150 nan 0.000 0.508 221 L N 2.116 123.309 121.223 -0.050 0.000 2.387 221 L HA 0.465 4.805 4.340 -0.000 0.000 0.267 221 L C -0.145 176.691 176.870 -0.058 0.000 1.197 221 L CA 0.025 54.821 54.840 -0.074 0.000 1.070 221 L CB -1.409 40.614 42.059 -0.059 0.000 1.349 221 L HN 0.868 nan 8.230 nan 0.000 0.422 222 D N 1.319 121.698 120.400 -0.033 0.000 7.320 222 D HA -0.243 4.397 4.640 -0.000 0.000 0.246 222 D C -0.019 176.309 176.300 0.047 0.000 2.057 222 D CA 0.173 54.181 54.000 0.013 0.000 1.893 222 D CB -0.572 40.222 40.800 -0.009 0.000 0.755 222 D HN 0.394 nan 8.370 nan 0.000 0.463 223 F N 3.208 123.141 119.950 -0.029 0.000 2.416 223 F HA 0.131 4.658 4.527 -0.000 0.000 0.296 223 F C 2.078 177.904 175.800 0.043 0.000 1.099 223 F CA 1.577 59.601 58.000 0.041 0.000 1.427 223 F CB 0.117 39.171 39.000 0.091 0.000 1.079 223 F HN 0.589 nan 8.300 nan 0.000 0.536 224 E N 0.219 120.486 120.200 0.113 0.000 2.006 224 E HA -0.229 4.121 4.350 -0.000 0.000 0.192 224 E C 1.889 178.455 176.600 -0.057 0.000 0.993 224 E CA 1.484 57.908 56.400 0.040 0.000 0.808 224 E CB -0.412 29.321 29.700 0.056 0.000 0.764 224 E HN 0.401 nan 8.360 nan 0.000 0.449 225 N N 0.426 119.086 118.700 -0.068 0.000 2.149 225 N HA -0.160 4.580 4.740 -0.000 0.000 0.188 225 N C 1.805 177.213 175.510 -0.170 0.000 1.019 225 N CA 0.990 53.981 53.050 -0.097 0.000 0.857 225 N CB -0.124 38.315 38.487 -0.079 0.000 0.997 225 N HN 0.277 nan 8.380 nan 0.000 0.426 226 E N 0.922 120.955 120.200 -0.278 0.000 2.031 226 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 226 E C 1.944 178.299 176.600 -0.409 0.000 0.994 226 E CA 0.851 56.964 56.400 -0.480 0.000 0.800 226 E CB -0.192 28.989 29.700 -0.866 0.000 0.752 226 E HN 0.216 nan 8.360 nan 0.000 0.447 227 M N 0.910 120.321 119.600 -0.315 0.000 2.117 227 M HA -0.082 4.398 4.480 -0.000 0.000 0.262 227 M C 1.981 178.252 176.300 -0.048 0.000 1.065 227 M CA 1.648 56.904 55.300 -0.072 0.000 1.114 227 M CB -0.458 32.005 32.600 -0.228 0.000 1.361 227 M HN 0.044 nan 8.290 nan 0.000 0.408 228 A N -1.085 121.692 122.820 -0.073 0.000 1.832 228 A HA -0.136 4.184 4.320 -0.000 0.000 0.214 228 A C 2.177 179.732 177.584 -0.049 0.000 1.200 228 A CA 2.344 54.354 52.037 -0.045 0.000 0.610 228 A CB -1.470 17.507 19.000 -0.039 0.000 0.842 228 A HN 0.539 nan 8.150 nan 0.000 0.444 229 T N 0.646 115.156 114.554 -0.074 0.000 2.881 229 T HA 0.010 4.360 4.350 -0.000 0.000 0.270 229 T C 2.044 176.706 174.700 -0.063 0.000 1.068 229 T CA 1.260 63.319 62.100 -0.070 0.000 1.131 229 T CB -0.436 68.379 68.868 -0.087 0.000 0.871 229 T HN 0.598 nan 8.240 nan 0.000 0.479 230 A N 1.451 124.231 122.820 -0.066 0.000 1.978 230 A HA 0.212 4.532 4.320 -0.000 0.000 0.220 230 A C 1.898 179.476 177.584 -0.010 0.000 1.170 230 A CA 1.351 53.370 52.037 -0.029 0.000 0.636 230 A CB -0.575 18.446 19.000 0.034 0.000 0.810 230 A HN 0.512 nan 8.150 nan 0.000 0.448 231 A N -0.197 122.617 122.820 -0.011 0.000 3.215 231 A HA 0.573 4.893 4.320 -0.000 0.000 0.269 231 A C 0.926 178.502 177.584 -0.013 0.000 1.517 231 A CA 0.533 52.565 52.037 -0.008 0.000 1.221 231 A CB -0.546 18.451 19.000 -0.005 0.000 1.160 231 A HN 0.876 nan 8.150 nan 0.000 0.620 232 S N -0.939 114.752 115.700 -0.016 0.000 4.848 232 S HA 0.239 4.709 4.470 -0.000 0.000 0.151 232 S C 1.252 175.843 174.600 -0.015 0.000 1.055 232 S CA 0.881 59.071 58.200 -0.016 0.000 1.208 232 S CB -0.225 62.963 63.200 -0.021 0.000 2.035 232 S HN 1.033 nan 8.310 nan 0.000 0.792 233 S N 0.915 116.604 115.700 -0.018 0.000 3.600 233 S HA 0.565 5.035 4.470 -0.000 0.000 0.179 233 S C 0.980 175.567 174.600 -0.022 0.000 0.816 233 S CA 1.078 59.268 58.200 -0.017 0.000 0.916 233 S CB -0.324 62.866 63.200 -0.016 0.000 1.164 233 S HN 1.745 nan 8.310 nan 0.000 0.709 234 S N 0.526 116.210 115.700 -0.028 0.000 3.236 234 S HA -0.229 4.241 4.470 -0.000 0.000 0.629 234 S C 0.752 175.329 174.600 -0.039 0.000 2.873 234 S CA 1.366 59.544 58.200 -0.038 0.000 3.603 234 S CB -1.749 61.422 63.200 -0.048 0.000 0.287 234 S HN 1.223 nan 8.310 nan 0.000 1.458 235 S N -1.454 114.215 115.700 -0.052 0.000 3.609 235 S HA 0.614 5.084 4.470 -0.000 0.000 0.182 235 S C 1.001 175.572 174.600 -0.050 0.000 0.942 235 S CA 0.583 58.752 58.200 -0.052 0.000 1.310 235 S CB -0.521 62.638 63.200 -0.069 0.000 1.020 235 S HN 1.269 nan 8.310 nan 0.000 0.841 236 L N 0.864 122.042 121.223 -0.075 0.000 5.496 236 L HA -0.193 4.147 4.340 -0.000 0.000 0.435 236 L C -0.011 176.855 176.870 -0.007 0.000 1.097 236 L CA 1.876 56.688 54.840 -0.046 0.000 1.371 236 L CB -2.514 39.546 42.059 0.001 0.000 1.256 236 L HN 0.549 nan 8.230 nan 0.000 0.623 237 E N 1.289 121.491 120.200 0.002 0.000 2.376 237 E HA 0.370 4.720 4.350 -0.000 0.000 0.266 237 E C 0.218 176.829 176.600 0.018 0.000 1.009 237 E CA 0.414 56.826 56.400 0.020 0.000 0.902 237 E CB 0.948 30.662 29.700 0.022 0.000 0.972 237 E HN 0.151 nan 8.360 nan 0.000 0.439 238 K N 0.500 120.922 120.400 0.037 0.000 2.532 238 K HA 0.472 4.792 4.320 -0.000 0.000 0.265 238 K C -1.281 175.364 176.600 0.075 0.000 0.948 238 K CA -0.514 55.799 56.287 0.044 0.000 0.842 238 K CB 1.775 34.295 32.500 0.033 0.000 1.392 238 K HN 0.332 nan 8.250 nan 0.000 0.436 239 S N 1.096 116.848 115.700 0.086 0.000 2.599 239 S HA 0.543 5.013 4.470 -0.000 0.000 0.294 239 S C -1.854 172.846 174.600 0.167 0.000 1.094 239 S CA -0.691 57.577 58.200 0.114 0.000 0.931 239 S CB 1.103 64.351 63.200 0.080 0.000 1.093 239 S HN 0.512 nan 8.310 nan 0.000 0.488 240 Y N 0.891 121.200 120.300 0.015 0.000 2.406 240 Y HA 0.538 5.088 4.550 0.000 0.000 0.340 240 Y C -0.531 175.368 175.900 -0.002 0.000 0.975 240 Y CA -0.556 57.546 58.100 0.003 0.000 1.056 240 Y CB 1.122 39.578 38.460 -0.007 0.000 1.210 240 Y HN 0.683 nan 8.280 nan 0.000 0.448 241 E N 4.013 123.952 120.200 -0.435 0.000 2.313 241 E HA 0.349 4.699 4.350 -0.000 0.000 0.272 241 E C -1.209 174.826 176.600 -0.941 0.000 1.038 241 E CA -0.550 55.553 56.400 -0.494 0.000 0.863 241 E CB 1.034 30.585 29.700 -0.249 0.000 1.060 241 E HN 0.656 nan 8.360 nan 0.000 0.402 242 L N 3.975 124.861 121.223 -0.562 0.000 2.751 242 L HA 0.288 4.628 4.340 -0.000 0.000 0.241 242 L C -1.423 175.313 176.870 -0.224 0.000 1.146 242 L CA -1.380 53.199 54.840 -0.435 0.000 0.879 242 L CB -0.031 41.919 42.059 -0.180 0.000 1.687 242 L HN 0.570 nan 8.230 nan 0.000 0.527 243 P HA -0.063 nan 4.420 nan 0.000 0.231 243 P C -0.738 176.536 177.300 -0.043 0.000 1.158 243 P CA 0.730 63.804 63.100 -0.043 0.000 0.763 243 P CB -0.143 31.556 31.700 -0.002 0.000 0.805 244 D N -2.354 118.011 120.400 -0.058 0.000 2.758 244 D HA 0.407 5.047 4.640 -0.000 0.000 0.262 244 D C 1.107 177.363 176.300 -0.074 0.000 1.113 244 D CA -0.794 53.176 54.000 -0.050 0.000 1.114 244 D CB -0.057 40.726 40.800 -0.029 0.000 1.363 244 D HN -0.218 nan 8.370 nan 0.000 0.617 245 G N -1.295 107.472 108.800 -0.055 0.000 3.141 245 G HA2 0.006 3.966 3.960 -0.000 0.000 0.218 245 G HA3 0.006 3.966 3.960 -0.000 0.000 0.218 245 G C 0.112 174.980 174.900 -0.053 0.000 1.170 245 G CA -0.212 44.854 45.100 -0.057 0.000 0.769 245 G HN 0.436 nan 8.290 nan 0.000 0.546 246 Q N 1.244 121.012 119.800 -0.054 0.000 2.296 246 Q HA 0.371 4.711 4.340 -0.000 0.000 0.262 246 Q C 0.179 176.143 176.000 -0.061 0.000 0.981 246 Q CA -0.463 55.316 55.803 -0.041 0.000 0.905 246 Q CB 1.283 30.001 28.738 -0.033 0.000 1.186 246 Q HN 0.171 nan 8.270 nan 0.000 0.399 247 V N 2.158 122.055 119.914 -0.027 0.000 2.607 247 V HA 0.446 4.566 4.120 -0.000 0.000 0.289 247 V C -0.205 175.902 176.094 0.022 0.000 1.053 247 V CA -0.770 61.520 62.300 -0.017 0.000 0.996 247 V CB 1.101 32.929 31.823 0.007 0.000 0.995 247 V HN 0.672 nan 8.190 nan 0.000 0.476 248 I N 3.864 124.459 120.570 0.042 0.000 2.354 248 I HA 0.436 4.606 4.170 -0.000 0.000 0.286 248 I C 0.491 176.709 176.117 0.168 0.000 1.007 248 I CA 0.394 61.739 61.300 0.075 0.000 1.167 248 I CB 1.622 39.644 38.000 0.037 0.000 1.320 248 I HN 1.018 nan 8.210 nan 0.000 0.458 249 T N 7.498 122.196 114.554 0.240 0.000 2.845 249 T HA 0.616 4.966 4.350 -0.000 0.000 0.288 249 T C -0.449 174.380 174.700 0.215 0.000 0.980 249 T CA -0.493 61.718 62.100 0.186 0.000 1.071 249 T CB 0.193 69.142 68.868 0.136 0.000 0.941 249 T HN 0.267 nan 8.240 nan 0.000 0.487 250 I N 3.938 124.594 120.570 0.143 0.000 2.545 250 I HA 0.611 4.781 4.170 -0.000 0.000 0.292 250 I C 0.788 176.951 176.117 0.076 0.000 1.040 250 I CA -0.746 60.623 61.300 0.115 0.000 1.068 250 I CB 1.183 39.244 38.000 0.100 0.000 1.251 250 I HN 0.912 nan 8.210 nan 0.000 0.424 251 G N 4.880 113.715 108.800 0.058 0.000 2.861 251 G HA2 0.016 3.976 3.960 -0.000 0.000 0.160 251 G HA3 0.016 3.976 3.960 -0.000 0.000 0.160 251 G C -0.013 174.950 174.900 0.105 0.000 1.570 251 G CA -0.370 44.772 45.100 0.070 0.000 0.925 251 G HN 0.585 nan 8.290 nan 0.000 0.754 252 N N 1.323 120.054 118.700 0.051 0.000 2.926 252 N HA 0.358 5.098 4.740 -0.000 0.000 0.284 252 N C 0.307 175.627 175.510 -0.317 0.000 1.303 252 N CA 0.504 53.535 53.050 -0.030 0.000 1.062 252 N CB 0.808 39.298 38.487 0.005 0.000 1.389 252 N HN 0.301 nan 8.380 nan 0.000 0.538 253 E N -0.370 119.614 120.200 -0.359 0.000 3.151 253 E HA 0.120 4.470 4.350 -0.000 0.000 0.246 253 E C 1.232 177.663 176.600 -0.281 0.000 1.150 253 E CA -0.148 56.078 56.400 -0.290 0.000 1.806 253 E CB -0.241 29.392 29.700 -0.111 0.000 2.295 253 E HN 0.158 nan 8.360 nan 0.000 1.000 254 R N 0.460 120.917 120.500 -0.071 0.000 2.226 254 R HA -0.169 4.171 4.340 -0.000 0.000 0.246 254 R C 1.205 177.607 176.300 0.171 0.000 1.161 254 R CA 2.030 58.180 56.100 0.083 0.000 0.997 254 R CB -0.222 30.175 30.300 0.162 0.000 0.870 254 R HN 0.307 nan 8.270 nan 0.000 0.465 255 F N -3.516 116.472 119.950 0.063 0.000 2.706 255 F HA 0.391 4.918 4.527 -0.000 0.000 0.308 255 F C 1.522 177.438 175.800 0.192 0.000 1.095 255 F CA -0.805 57.264 58.000 0.115 0.000 1.244 255 F CB 0.040 39.102 39.000 0.103 0.000 1.063 255 F HN -0.252 nan 8.300 nan 0.000 0.582 256 R N 0.973 121.398 120.500 -0.126 0.000 2.073 256 R HA -0.087 4.253 4.340 -0.000 0.000 0.229 256 R C 2.226 178.643 176.300 0.194 0.000 1.120 256 R CA 1.727 57.877 56.100 0.083 0.000 0.967 256 R CB -0.837 29.454 30.300 -0.015 0.000 0.862 256 R HN 0.617 nan 8.270 nan 0.000 0.436 257 C N -0.481 118.886 119.300 0.111 0.000 2.457 257 C HA 0.138 4.598 4.460 -0.000 0.000 0.278 257 C C -0.641 174.377 174.990 0.046 0.000 1.309 257 C CA -0.009 59.133 59.018 0.207 0.000 1.735 257 C CB -1.290 26.510 27.740 0.100 0.000 1.992 257 C HN 0.186 nan 8.230 nan 0.000 0.493 258 P HA -0.031 nan 4.420 nan 0.000 0.222 258 P C 1.558 178.887 177.300 0.048 0.000 1.153 258 P CA 1.538 64.490 63.100 -0.247 0.000 0.798 258 P CB -0.153 31.230 31.700 -0.529 0.000 0.796 259 E N -0.183 120.074 120.200 0.095 0.000 2.110 259 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 259 E C 1.574 178.231 176.600 0.095 0.000 0.988 259 E CA 1.860 58.325 56.400 0.108 0.000 0.804 259 E CB -1.371 28.364 29.700 0.059 0.000 0.745 259 E HN 0.146 nan 8.360 nan 0.000 0.458 260 T N 0.702 115.286 114.554 0.050 0.000 2.721 260 T HA -0.225 4.125 4.350 -0.000 0.000 0.268 260 T C 1.698 176.416 174.700 0.030 0.000 1.038 260 T CA 1.367 63.463 62.100 -0.006 0.000 1.145 260 T CB -0.364 68.457 68.868 -0.077 0.000 0.858 260 T HN 0.119 nan 8.240 nan 0.000 0.459 261 L N -0.177 121.087 121.223 0.069 0.000 2.217 261 L HA 0.261 4.601 4.340 -0.000 0.000 0.211 261 L C 1.390 178.231 176.870 -0.048 0.000 1.107 261 L CA 1.214 56.063 54.840 0.014 0.000 0.783 261 L CB -0.585 41.491 42.059 0.027 0.000 0.919 261 L HN 0.189 nan 8.230 nan 0.000 0.442 262 F N -0.984 118.985 119.950 0.032 0.000 2.769 262 F HA 0.180 4.707 4.527 -0.000 0.000 0.304 262 F C 0.745 176.634 175.800 0.147 0.000 1.158 262 F CA 0.112 58.158 58.000 0.077 0.000 1.398 262 F CB 0.127 39.103 39.000 -0.041 0.000 1.094 262 F HN 0.128 nan 8.300 nan 0.000 0.553 263 Q N -0.149 119.751 119.800 0.166 0.000 4.160 263 Q HA 0.186 4.526 4.340 -0.000 0.000 0.159 263 Q C -2.782 173.224 176.000 0.010 0.000 0.806 263 Q CA -1.114 54.743 55.803 0.089 0.000 0.820 263 Q CB 0.419 29.209 28.738 0.086 0.000 1.555 263 Q HN -0.158 nan 8.270 nan 0.000 0.430 264 P HA 0.125 nan 4.420 nan 0.000 0.266 264 P C -0.878 176.411 177.300 -0.018 0.000 1.419 264 P CA 0.314 63.398 63.100 -0.028 0.000 1.112 264 P CB 0.784 32.462 31.700 -0.037 0.000 1.438 265 S N 3.267 118.961 115.700 -0.010 0.000 2.536 265 S HA 0.776 5.246 4.470 -0.000 0.000 0.298 265 S C -1.522 173.125 174.600 0.077 0.000 1.083 265 S CA -0.662 57.544 58.200 0.009 0.000 0.995 265 S CB 0.555 63.742 63.200 -0.022 0.000 1.058 265 S HN 0.139 nan 8.310 nan 0.000 0.488 266 F N 4.301 124.212 119.950 -0.064 0.000 2.547 266 F HA 0.542 5.069 4.527 -0.000 0.000 0.316 266 F C -0.571 175.202 175.800 -0.044 0.000 1.121 266 F CA -1.154 56.811 58.000 -0.059 0.000 0.911 266 F CB 1.132 40.097 39.000 -0.059 0.000 1.179 266 F HN 0.589 nan 8.300 nan 0.000 0.443 267 I N 7.174 127.270 120.570 -0.789 0.000 2.624 267 I HA 0.315 4.485 4.170 -0.000 0.000 0.307 267 I C 0.674 176.323 176.117 -0.780 0.000 1.191 267 I CA 1.454 62.388 61.300 -0.609 0.000 1.708 267 I CB -0.798 36.947 38.000 -0.426 0.000 1.521 267 I HN 0.946 nan 8.210 nan 0.000 0.805 268 G N 6.282 114.834 108.800 -0.414 0.000 3.768 268 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.214 268 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.214 268 G C 0.047 174.974 174.900 0.045 0.000 1.058 268 G CA -0.511 44.489 45.100 -0.167 0.000 0.890 268 G HN 0.392 nan 8.290 nan 0.000 0.393 269 M N 1.566 121.279 119.600 0.187 0.000 2.106 269 M HA 0.544 5.024 4.480 -0.000 0.000 0.288 269 M C -1.214 175.155 176.300 0.114 0.000 0.941 269 M CA -0.295 55.103 55.300 0.163 0.000 0.934 269 M CB 2.519 35.238 32.600 0.199 0.000 1.551 269 M HN 0.255 nan 8.290 nan 0.000 0.437 270 E N 1.261 121.483 120.200 0.037 0.000 2.238 270 E HA 0.545 4.895 4.350 -0.000 0.000 0.267 270 E C -1.004 175.592 176.600 -0.008 0.000 0.887 270 E CA -0.312 56.094 56.400 0.010 0.000 0.769 270 E CB 1.921 31.611 29.700 -0.018 0.000 1.187 270 E HN 0.525 nan 8.360 nan 0.000 0.416 271 S N 3.128 118.817 115.700 -0.017 0.000 2.512 271 S HA 0.399 4.869 4.470 -0.000 0.000 0.161 271 S C -0.698 173.876 174.600 -0.044 0.000 1.383 271 S CA -0.089 58.091 58.200 -0.033 0.000 1.248 271 S CB 0.043 63.222 63.200 -0.036 0.000 1.488 271 S HN 0.702 nan 8.310 nan 0.000 0.382 272 A N 1.342 124.131 122.820 -0.052 0.000 2.600 272 A HA 0.470 4.790 4.320 -0.000 0.000 0.244 272 A C 0.847 178.383 177.584 -0.081 0.000 1.016 272 A CA 0.877 52.869 52.037 -0.075 0.000 0.778 272 A CB -0.409 18.534 19.000 -0.096 0.000 0.920 272 A HN 0.962 nan 8.150 nan 0.000 0.513 273 G N 1.060 109.814 108.800 -0.078 0.000 2.563 273 G HA2 0.571 4.531 3.960 -0.000 0.000 0.302 273 G HA3 0.571 4.531 3.960 -0.000 0.000 0.302 273 G C 0.469 175.311 174.900 -0.097 0.000 1.301 273 G CA -0.147 44.904 45.100 -0.081 0.000 0.965 273 G HN 0.861 nan 8.290 nan 0.000 0.480 274 I N 0.222 120.690 120.570 -0.170 0.000 4.810 274 I HA -0.398 3.772 4.170 -0.000 0.000 0.042 274 I C 2.399 178.479 176.117 -0.062 0.000 0.632 274 I CA 2.773 63.919 61.300 -0.256 0.000 0.518 274 I CB -1.863 35.662 38.000 -0.791 0.000 0.518 274 I HN 0.905 nan 8.210 nan 0.000 0.154 275 H N 1.827 120.790 119.070 -0.177 0.000 2.261 275 H HA -0.044 4.512 4.556 -0.000 0.000 0.301 275 H C 1.910 177.264 175.328 0.043 0.000 1.067 275 H CA 2.104 58.149 56.048 -0.005 0.000 1.297 275 H CB -0.919 28.900 29.762 0.095 0.000 1.377 275 H HN 0.564 nan 8.280 nan 0.000 0.492 276 E N 0.580 120.745 120.200 -0.059 0.000 2.028 276 E HA -0.088 4.262 4.350 -0.000 0.000 0.191 276 E C 2.491 179.129 176.600 0.063 0.000 0.988 276 E CA 1.706 58.098 56.400 -0.013 0.000 0.799 276 E CB -0.753 28.875 29.700 -0.119 0.000 0.755 276 E HN 0.437 nan 8.360 nan 0.000 0.447 277 T N 0.337 114.890 114.554 -0.001 0.000 2.714 277 T HA -0.236 4.114 4.350 -0.000 0.000 0.268 277 T C 1.750 176.463 174.700 0.022 0.000 1.036 277 T CA 1.952 64.051 62.100 -0.002 0.000 1.148 277 T CB -0.523 68.324 68.868 -0.035 0.000 0.856 277 T HN 0.263 nan 8.240 nan 0.000 0.462 278 T N 0.344 114.929 114.554 0.052 0.000 2.701 278 T HA -0.083 4.267 4.350 -0.000 0.000 0.263 278 T C 1.549 176.316 174.700 0.112 0.000 1.040 278 T CA 1.205 63.341 62.100 0.061 0.000 1.147 278 T CB -0.554 68.359 68.868 0.074 0.000 0.865 278 T HN 0.414 nan 8.240 nan 0.000 0.426 279 Y N 2.608 122.925 120.300 0.028 0.000 2.256 279 Y HA -0.118 4.432 4.550 -0.000 0.000 0.288 279 Y C 1.798 177.710 175.900 0.020 0.000 1.155 279 Y CA 0.998 59.133 58.100 0.058 0.000 1.203 279 Y CB -0.845 37.667 38.460 0.087 0.000 0.980 279 Y HN 0.325 nan 8.280 nan 0.000 0.530 280 N N -1.524 117.193 118.700 0.027 0.000 2.412 280 N HA -0.062 4.678 4.740 -0.000 0.000 0.184 280 N C 1.768 177.242 175.510 -0.059 0.000 1.101 280 N CA 0.524 53.532 53.050 -0.070 0.000 0.881 280 N CB 0.062 38.528 38.487 -0.035 0.000 0.969 280 N HN 0.135 nan 8.380 nan 0.000 0.459 281 S N 1.055 116.729 115.700 -0.042 0.000 2.371 281 S HA 0.139 4.609 4.470 -0.000 0.000 0.219 281 S C 1.829 176.377 174.600 -0.086 0.000 1.040 281 S CA 0.278 58.443 58.200 -0.059 0.000 0.958 281 S CB 0.051 63.220 63.200 -0.052 0.000 0.860 281 S HN 0.156 nan 8.310 nan 0.000 0.487 282 I N 1.160 121.666 120.570 -0.106 0.000 2.286 282 I HA -0.163 4.007 4.170 -0.000 0.000 0.248 282 I C 2.503 178.551 176.117 -0.114 0.000 1.115 282 I CA 1.105 62.307 61.300 -0.163 0.000 1.392 282 I CB -0.377 37.419 38.000 -0.341 0.000 1.065 282 I HN 0.352 nan 8.210 nan 0.000 0.418 283 M N 1.277 120.802 119.600 -0.125 0.000 2.159 283 M HA -0.174 4.306 4.480 -0.000 0.000 0.263 283 M C 1.924 178.178 176.300 -0.077 0.000 1.063 283 M CA 1.878 57.096 55.300 -0.136 0.000 1.110 283 M CB -0.414 32.018 32.600 -0.280 0.000 1.374 283 M HN -0.104 nan 8.290 nan 0.000 0.411 284 K N -0.876 119.490 120.400 -0.057 0.000 2.525 284 K HA 0.053 4.373 4.320 -0.000 0.000 0.192 284 K C -0.005 176.646 176.600 0.084 0.000 1.029 284 K CA -0.223 56.066 56.287 0.004 0.000 1.029 284 K CB -0.173 32.332 32.500 0.008 0.000 0.814 284 K HN 0.367 nan 8.250 nan 0.000 0.503 285 C N 1.017 120.334 119.300 0.027 0.000 2.464 285 C HA 0.226 4.686 4.460 -0.000 0.000 0.398 285 C C 0.725 175.726 174.990 0.019 0.000 1.451 285 C CA -1.207 57.842 59.018 0.053 0.000 1.986 285 C CB 0.780 28.496 27.740 -0.040 0.000 2.004 285 C HN 0.560 nan 8.230 nan 0.000 0.530 286 D N -0.206 120.196 120.400 0.003 0.000 2.507 286 D HA 0.192 4.832 4.640 -0.000 0.000 0.280 286 D C 0.635 176.928 176.300 -0.012 0.000 1.219 286 D CA -0.189 53.803 54.000 -0.014 0.000 1.085 286 D CB 0.508 41.291 40.800 -0.028 0.000 1.134 286 D HN 0.287 nan 8.370 nan 0.000 0.583 287 I N 0.332 120.898 120.570 -0.008 0.000 2.260 287 I HA -0.120 4.050 4.170 -0.000 0.000 0.237 287 I C 1.931 178.056 176.117 0.014 0.000 1.075 287 I CA 1.175 62.483 61.300 0.014 0.000 1.376 287 I CB -0.629 37.379 38.000 0.012 0.000 1.107 287 I HN 0.324 nan 8.210 nan 0.000 0.420 288 D N 0.618 121.012 120.400 -0.010 0.000 2.264 288 D HA -0.107 4.533 4.640 -0.000 0.000 0.208 288 D C 2.185 178.472 176.300 -0.022 0.000 0.966 288 D CA 1.076 55.071 54.000 -0.009 0.000 0.864 288 D CB -0.173 40.616 40.800 -0.018 0.000 0.933 288 D HN 0.525 nan 8.370 nan 0.000 0.499 289 I N -1.989 118.537 120.570 -0.073 0.000 2.761 289 I HA -0.011 4.159 4.170 -0.000 0.000 0.261 289 I C 1.936 178.056 176.117 0.005 0.000 1.198 289 I CA 0.470 61.718 61.300 -0.086 0.000 1.482 289 I CB -0.090 37.768 38.000 -0.236 0.000 1.100 289 I HN -0.171 nan 8.210 nan 0.000 0.445 290 R N 2.314 122.835 120.500 0.036 0.000 2.139 290 R HA -0.192 4.148 4.340 -0.000 0.000 0.243 290 R C 2.235 178.665 176.300 0.215 0.000 1.145 290 R CA 2.245 58.405 56.100 0.100 0.000 0.976 290 R CB -0.363 30.052 30.300 0.191 0.000 0.866 290 R HN 0.570 nan 8.270 nan 0.000 0.449 291 K N 0.591 121.101 120.400 0.183 0.000 2.152 291 K HA -0.135 4.185 4.320 -0.000 0.000 0.206 291 K C 1.251 177.944 176.600 0.153 0.000 1.048 291 K CA 1.963 58.357 56.287 0.178 0.000 0.933 291 K CB -0.182 32.386 32.500 0.112 0.000 0.721 291 K HN 0.198 nan 8.250 nan 0.000 0.447 292 D N 0.736 121.210 120.400 0.123 0.000 2.110 292 D HA -0.075 4.565 4.640 -0.000 0.000 0.202 292 D C 1.932 178.287 176.300 0.091 0.000 0.975 292 D CA 1.033 55.100 54.000 0.113 0.000 0.839 292 D CB -0.157 40.730 40.800 0.144 0.000 0.996 292 D HN 0.070 nan 8.370 nan 0.000 0.464 293 L N 0.561 121.817 121.223 0.055 0.000 2.012 293 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 293 L C 2.471 179.316 176.870 -0.040 0.000 1.073 293 L CA 1.445 56.268 54.840 -0.028 0.000 0.748 293 L CB -1.047 40.939 42.059 -0.122 0.000 0.891 293 L HN 0.053 nan 8.230 nan 0.000 0.431 294 Y N -0.619 119.713 120.300 0.053 0.000 2.207 294 Y HA -0.236 4.314 4.550 -0.000 0.000 0.287 294 Y C 2.453 178.380 175.900 0.044 0.000 1.156 294 Y CA 1.240 59.372 58.100 0.053 0.000 1.182 294 Y CB -0.797 37.696 38.460 0.056 0.000 0.979 294 Y HN 0.167 nan 8.280 nan 0.000 0.521 295 A N -0.457 122.478 122.820 0.191 0.000 2.014 295 A HA -0.089 4.231 4.320 -0.000 0.000 0.218 295 A C 1.141 178.774 177.584 0.082 0.000 1.163 295 A CA 1.056 53.164 52.037 0.118 0.000 0.652 295 A CB -0.341 18.715 19.000 0.094 0.000 0.808 295 A HN 0.362 nan 8.150 nan 0.000 0.449 296 N N 1.035 119.775 118.700 0.067 0.000 3.170 296 N HA 0.094 4.834 4.740 -0.000 0.000 0.305 296 N C -1.109 174.417 175.510 0.026 0.000 1.499 296 N CA -0.082 52.993 53.050 0.041 0.000 1.110 296 N CB 0.098 38.605 38.487 0.032 0.000 1.390 296 N HN 0.498 nan 8.380 nan 0.000 0.508 297 N N 0.442 119.164 118.700 0.038 0.000 2.419 297 N HA 0.275 5.014 4.740 -0.000 0.000 0.264 297 N C -1.174 174.354 175.510 0.030 0.000 1.031 297 N CA -0.367 52.700 53.050 0.028 0.000 0.951 297 N CB 0.957 39.476 38.487 0.053 0.000 1.101 297 N HN -0.121 nan 8.380 nan 0.000 0.488 298 V N 4.491 124.416 119.914 0.020 0.000 2.531 298 V HA 0.360 4.480 4.120 -0.000 0.000 0.301 298 V C -0.115 175.992 176.094 0.021 0.000 1.034 298 V CA -0.694 61.618 62.300 0.020 0.000 0.865 298 V CB 1.620 33.450 31.823 0.012 0.000 0.995 298 V HN 0.706 nan 8.190 nan 0.000 0.424 299 M N 3.954 123.569 119.600 0.025 0.000 2.318 299 M HA 0.681 5.161 4.480 -0.000 0.000 0.347 299 M C -0.005 176.306 176.300 0.018 0.000 1.175 299 M CA -0.139 55.176 55.300 0.025 0.000 1.075 299 M CB 1.992 34.613 32.600 0.035 0.000 1.614 299 M HN 0.799 nan 8.290 nan 0.000 0.456 300 S N 0.785 116.496 115.700 0.018 0.000 2.588 300 S HA 1.009 5.479 4.470 -0.000 0.000 0.275 300 S C -0.397 174.205 174.600 0.004 0.000 1.130 300 S CA -0.271 57.936 58.200 0.011 0.000 0.855 300 S CB 2.178 65.390 63.200 0.020 0.000 1.116 300 S HN 1.308 nan 8.310 nan 0.000 0.472 301 G N -0.173 108.615 108.800 -0.019 0.000 2.497 301 G HA2 0.394 4.354 3.960 -0.000 0.000 0.686 301 G HA3 0.394 4.354 3.960 -0.000 0.000 0.686 301 G C 0.592 175.444 174.900 -0.081 0.000 1.288 301 G CA -0.046 45.033 45.100 -0.034 0.000 0.899 301 G HN 1.632 nan 8.290 nan 0.000 0.608 302 G N -0.850 107.893 108.800 -0.096 0.000 2.553 302 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.218 302 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.218 302 G C 1.580 176.366 174.900 -0.189 0.000 1.195 302 G CA 2.242 47.255 45.100 -0.145 0.000 0.779 302 G HN 1.474 nan 8.290 nan 0.000 0.577 303 T N 0.664 115.156 114.554 -0.103 0.000 3.380 303 T HA 0.179 4.529 4.350 -0.000 0.000 0.250 303 T C 1.982 176.704 174.700 0.036 0.000 1.082 303 T CA 1.146 63.210 62.100 -0.059 0.000 0.968 303 T CB -0.259 68.683 68.868 0.123 0.000 1.027 303 T HN 0.528 nan 8.240 nan 0.000 0.575 304 T N -1.808 112.731 114.554 -0.025 0.000 3.105 304 T HA 0.286 4.636 4.350 -0.000 0.000 0.253 304 T C 1.731 176.415 174.700 -0.026 0.000 1.047 304 T CA -0.212 61.911 62.100 0.039 0.000 0.944 304 T CB -0.216 68.675 68.868 0.037 0.000 1.016 304 T HN 0.256 nan 8.240 nan 0.000 0.544 305 M N 0.263 119.747 119.600 -0.192 0.000 2.394 305 M HA 0.163 4.643 4.480 -0.000 0.000 0.264 305 M C -0.284 175.917 176.300 -0.164 0.000 1.073 305 M CA 0.466 55.642 55.300 -0.206 0.000 1.111 305 M CB -0.432 32.009 32.600 -0.266 0.000 1.401 305 M HN 0.243 nan 8.290 nan 0.000 0.448 306 Y N 1.435 121.715 120.300 -0.034 0.000 2.810 306 Y HA 0.004 4.554 4.550 -0.000 0.000 0.332 306 Y C -1.969 173.833 175.900 -0.162 0.000 1.243 306 Y CA -1.925 56.134 58.100 -0.067 0.000 1.537 306 Y CB -0.929 37.526 38.460 -0.009 0.000 1.265 306 Y HN 0.007 nan 8.280 nan 0.000 0.572 307 P HA 0.136 nan 4.420 nan 0.000 0.265 307 P C 0.753 177.734 177.300 -0.533 0.000 1.222 307 P CA 1.329 64.146 63.100 -0.471 0.000 0.767 307 P CB 0.559 31.741 31.700 -0.864 0.000 0.801 308 G N 3.427 112.087 108.800 -0.234 0.000 2.617 308 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.197 308 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.197 308 G C 0.943 175.814 174.900 -0.049 0.000 1.017 308 G CA 0.122 45.151 45.100 -0.118 0.000 0.713 308 G HN 0.515 nan 8.290 nan 0.000 0.481 309 I N 1.798 122.385 120.570 0.029 0.000 2.361 309 I HA 0.083 4.253 4.170 -0.000 0.000 0.251 309 I C 2.875 179.079 176.117 0.146 0.000 1.133 309 I CA 2.277 63.668 61.300 0.151 0.000 1.413 309 I CB -0.055 38.105 38.000 0.267 0.000 1.073 309 I HN 0.381 nan 8.210 nan 0.000 0.424 310 A N 0.467 123.333 122.820 0.076 0.000 1.872 310 A HA -0.208 4.112 4.320 -0.000 0.000 0.214 310 A C 1.893 179.503 177.584 0.044 0.000 1.187 310 A CA 1.894 53.972 52.037 0.067 0.000 0.614 310 A CB -0.689 18.333 19.000 0.037 0.000 0.826 310 A HN 0.459 nan 8.150 nan 0.000 0.442 311 D N -0.464 119.940 120.400 0.007 0.000 2.117 311 D HA -0.165 4.475 4.640 -0.000 0.000 0.197 311 D C 2.044 178.318 176.300 -0.042 0.000 0.987 311 D CA 1.597 55.588 54.000 -0.015 0.000 0.829 311 D CB -0.368 40.415 40.800 -0.028 0.000 0.961 311 D HN 0.349 nan 8.370 nan 0.000 0.460 312 R N 0.242 120.686 120.500 -0.093 0.000 2.075 312 R HA -0.010 4.330 4.340 -0.000 0.000 0.232 312 R C 2.088 178.311 176.300 -0.129 0.000 1.126 312 R CA 0.861 56.812 56.100 -0.248 0.000 0.963 312 R CB -0.604 29.376 30.300 -0.533 0.000 0.858 312 R HN 0.029 nan 8.270 nan 0.000 0.435 313 M N 0.454 120.144 119.600 0.150 0.000 2.073 313 M HA -0.190 4.290 4.480 -0.000 0.000 0.258 313 M C 2.096 178.471 176.300 0.124 0.000 1.070 313 M CA 1.939 57.399 55.300 0.265 0.000 1.103 313 M CB -0.955 31.796 32.600 0.251 0.000 1.321 313 M HN 0.216 nan 8.290 nan 0.000 0.405 314 Q N 1.067 120.910 119.800 0.072 0.000 2.096 314 Q HA -0.195 4.145 4.340 -0.000 0.000 0.204 314 Q C 1.796 177.811 176.000 0.025 0.000 0.982 314 Q CA 2.470 58.301 55.803 0.048 0.000 0.850 314 Q CB -0.330 28.428 28.738 0.033 0.000 0.901 314 Q HN 0.663 nan 8.270 nan 0.000 0.422 315 K N -1.001 119.399 120.400 -0.000 0.000 2.057 315 K HA -0.117 4.203 4.320 -0.000 0.000 0.206 315 K C 1.968 178.564 176.600 -0.007 0.000 1.050 315 K CA 1.424 57.703 56.287 -0.014 0.000 0.935 315 K CB -0.255 32.223 32.500 -0.036 0.000 0.715 315 K HN 0.040 nan 8.250 nan 0.000 0.439 316 E N 1.512 121.711 120.200 -0.001 0.000 2.015 316 E HA -0.105 4.245 4.350 -0.000 0.000 0.191 316 E C 2.032 178.661 176.600 0.048 0.000 0.991 316 E CA 1.689 58.095 56.400 0.010 0.000 0.802 316 E CB -0.204 29.479 29.700 -0.029 0.000 0.759 316 E HN 0.535 nan 8.360 nan 0.000 0.447 317 I N -1.472 119.146 120.570 0.081 0.000 2.361 317 I HA -0.201 3.969 4.170 -0.000 0.000 0.251 317 I C 1.887 178.001 176.117 -0.005 0.000 1.133 317 I CA 1.508 62.852 61.300 0.072 0.000 1.413 317 I CB -0.794 37.290 38.000 0.140 0.000 1.073 317 I HN -0.052 nan 8.210 nan 0.000 0.424 318 T N 1.738 116.292 114.554 -0.001 0.000 2.684 318 T HA -0.125 4.225 4.350 -0.000 0.000 0.267 318 T C 2.194 176.851 174.700 -0.071 0.000 1.036 318 T CA 1.859 63.934 62.100 -0.043 0.000 1.148 318 T CB -0.457 68.398 68.868 -0.023 0.000 0.863 318 T HN 0.599 nan 8.240 nan 0.000 0.436 319 A N 1.112 123.902 122.820 -0.050 0.000 1.978 319 A HA 0.013 4.333 4.320 -0.000 0.000 0.220 319 A C 2.277 179.805 177.584 -0.094 0.000 1.170 319 A CA 1.155 53.161 52.037 -0.053 0.000 0.636 319 A CB -0.813 18.173 19.000 -0.022 0.000 0.810 319 A HN 0.509 nan 8.150 nan 0.000 0.448 320 L N -1.189 119.943 121.223 -0.151 0.000 2.156 320 L HA 0.060 4.399 4.340 -0.000 0.000 0.208 320 L C 1.417 177.997 176.870 -0.483 0.000 1.095 320 L CA 0.488 55.125 54.840 -0.338 0.000 0.770 320 L CB -0.444 41.334 42.059 -0.469 0.000 0.914 320 L HN 0.395 nan 8.230 nan 0.000 0.439 321 A N 0.350 122.969 122.820 -0.335 0.000 2.324 321 A HA 0.542 4.862 4.320 -0.000 0.000 0.330 321 A C -2.233 175.255 177.584 -0.161 0.000 1.165 321 A CA -1.557 50.321 52.037 -0.265 0.000 0.813 321 A CB 0.059 18.892 19.000 -0.278 0.000 1.197 321 A HN -0.082 nan 8.150 nan 0.000 0.484 322 P HA -0.050 nan 4.420 nan 0.000 0.257 322 P C 0.434 177.670 177.300 -0.107 0.000 1.189 322 P CA 0.463 63.524 63.100 -0.065 0.000 0.780 322 P CB 0.657 32.349 31.700 -0.014 0.000 0.772 323 S N 2.543 118.195 115.700 -0.079 0.000 2.988 323 S HA -0.040 4.430 4.470 -0.000 0.000 0.237 323 S C 1.344 175.908 174.600 -0.061 0.000 0.989 323 S CA 0.951 59.106 58.200 -0.074 0.000 1.054 323 S CB -0.919 62.250 63.200 -0.051 0.000 0.818 323 S HN 0.619 nan 8.310 nan 0.000 0.526 324 T N -1.387 113.128 114.554 -0.065 0.000 3.040 324 T HA 0.306 4.656 4.350 -0.000 0.000 0.252 324 T C 0.759 175.421 174.700 -0.064 0.000 1.064 324 T CA -0.217 61.854 62.100 -0.048 0.000 1.110 324 T CB -0.093 68.757 68.868 -0.030 0.000 0.921 324 T HN 0.227 nan 8.240 nan 0.000 0.480 325 M N 2.769 122.291 119.600 -0.129 0.000 2.268 325 M HA 0.310 4.790 4.480 -0.000 0.000 0.349 325 M C 0.276 176.499 176.300 -0.127 0.000 1.485 325 M CA -0.268 54.925 55.300 -0.178 0.000 1.094 325 M CB 0.074 32.373 32.600 -0.501 0.000 1.843 325 M HN 0.019 nan 8.290 nan 0.000 0.460 326 K N 5.297 125.678 120.400 -0.031 0.000 2.315 326 K HA 0.374 4.694 4.320 -0.000 0.000 0.291 326 K C -0.682 175.951 176.600 0.055 0.000 1.074 326 K CA -0.045 56.247 56.287 0.008 0.000 0.936 326 K CB -0.162 32.355 32.500 0.029 0.000 1.049 326 K HN 0.656 nan 8.250 nan 0.000 0.471 327 I N 3.502 124.093 120.570 0.036 0.000 2.437 327 I HA 0.331 4.501 4.170 -0.000 0.000 0.298 327 I C 0.298 176.458 176.117 0.072 0.000 0.984 327 I CA -0.505 60.852 61.300 0.096 0.000 1.214 327 I CB 1.289 39.335 38.000 0.077 0.000 1.365 327 I HN 0.284 nan 8.210 nan 0.000 0.469 328 K N 6.559 127.011 120.400 0.086 0.000 2.606 328 K HA 0.313 4.633 4.320 -0.000 0.000 0.259 328 K C -1.347 175.290 176.600 0.062 0.000 1.001 328 K CA -0.638 55.685 56.287 0.061 0.000 0.881 328 K CB 1.579 34.106 32.500 0.046 0.000 1.288 328 K HN 0.376 nan 8.250 nan 0.000 0.452 329 I N 4.246 124.850 120.570 0.058 0.000 2.836 329 I HA 0.117 4.287 4.170 -0.000 0.000 0.285 329 I C 0.352 176.494 176.117 0.041 0.000 1.174 329 I CA -0.190 61.144 61.300 0.055 0.000 1.405 329 I CB 0.178 38.214 38.000 0.061 0.000 1.385 329 I HN 0.467 nan 8.210 nan 0.000 0.594 330 I N 4.214 124.805 120.570 0.036 0.000 2.439 330 I HA 0.428 4.598 4.170 -0.000 0.000 0.285 330 I C 0.049 176.180 176.117 0.023 0.000 1.021 330 I CA -0.181 61.134 61.300 0.025 0.000 1.091 330 I CB 1.710 39.721 38.000 0.018 0.000 1.242 330 I HN 0.595 nan 8.210 nan 0.000 0.439 331 A N 7.379 130.210 122.820 0.020 0.000 2.664 331 A HA 0.807 5.127 4.320 -0.000 0.000 0.338 331 A C -2.513 175.076 177.584 0.008 0.000 1.280 331 A CA -1.344 50.702 52.037 0.016 0.000 0.809 331 A CB -0.386 18.626 19.000 0.021 0.000 1.114 331 A HN 0.430 nan 8.150 nan 0.000 0.479 332 P HA 0.145 nan 4.420 nan 0.000 0.270 332 P C -1.556 175.746 177.300 0.005 0.000 1.223 332 P CA -1.005 62.098 63.100 0.005 0.000 0.785 332 P CB 0.570 32.274 31.700 0.006 0.000 0.923 333 P HA -0.214 nan 4.420 nan 0.000 0.214 333 P C 0.593 177.899 177.300 0.011 0.000 1.163 333 P CA 1.795 64.899 63.100 0.007 0.000 0.889 333 P CB -0.132 31.575 31.700 0.013 0.000 0.790 334 E N 0.690 120.911 120.200 0.034 0.000 2.405 334 E HA -0.114 4.236 4.350 -0.000 0.000 0.194 334 E C 1.215 177.839 176.600 0.039 0.000 1.149 334 E CA 0.100 56.539 56.400 0.066 0.000 0.933 334 E CB -1.444 28.333 29.700 0.128 0.000 1.028 334 E HN 0.484 nan 8.360 nan 0.000 0.487 335 R N 1.871 122.367 120.500 -0.006 0.000 2.845 335 R HA 0.015 4.355 4.340 -0.000 0.000 0.220 335 R C 0.787 177.047 176.300 -0.067 0.000 1.528 335 R CA 0.495 56.584 56.100 -0.018 0.000 1.374 335 R CB -0.403 29.888 30.300 -0.015 0.000 1.104 335 R HN 0.307 nan 8.270 nan 0.000 0.510 336 K N -1.750 118.565 120.400 -0.140 0.000 2.402 336 K HA 0.079 4.399 4.320 -0.000 0.000 0.204 336 K C -0.068 176.397 176.600 -0.225 0.000 1.056 336 K CA -0.363 55.785 56.287 -0.231 0.000 1.069 336 K CB 0.383 32.656 32.500 -0.378 0.000 0.888 336 K HN 0.113 nan 8.250 nan 0.000 0.546 337 Y N 1.621 121.943 120.300 0.036 0.000 2.500 337 Y HA 0.154 4.704 4.550 -0.000 0.000 0.246 337 Y C 2.122 178.098 175.900 0.126 0.000 1.146 337 Y CA -0.559 57.591 58.100 0.084 0.000 1.230 337 Y CB 0.811 39.321 38.460 0.082 0.000 1.214 337 Y HN 0.216 nan 8.280 nan 0.000 0.526 338 S N -0.648 115.177 115.700 0.209 0.000 2.369 338 S HA -0.227 4.243 4.470 -0.000 0.000 0.225 338 S C 1.999 176.689 174.600 0.149 0.000 1.043 338 S CA 1.896 60.183 58.200 0.144 0.000 1.074 338 S CB -1.206 62.042 63.200 0.080 0.000 0.962 338 S HN 0.131 nan 8.310 nan 0.000 0.433 339 V N -0.001 120.002 119.914 0.149 0.000 2.439 339 V HA -0.205 3.915 4.120 -0.000 0.000 0.253 339 V C 2.107 178.303 176.094 0.170 0.000 1.074 339 V CA 2.211 64.593 62.300 0.137 0.000 1.076 339 V CB -1.142 30.756 31.823 0.124 0.000 0.664 339 V HN 0.760 nan 8.190 nan 0.000 0.461 340 W N 0.000 121.345 121.300 0.075 0.000 2.539 340 W HA 0.107 4.767 4.660 0.000 0.000 0.281 340 W C 2.128 178.663 176.519 0.027 0.000 1.220 340 W CA 0.669 58.039 57.345 0.042 0.000 1.332 340 W CB -0.023 29.449 29.460 0.020 0.000 1.095 340 W HN 0.166 nan 8.180 nan 0.000 0.571 341 I N 0.749 121.380 120.570 0.103 0.000 2.394 341 I HA -0.166 4.004 4.170 -0.000 0.000 0.251 341 I C 2.589 178.619 176.117 -0.146 0.000 1.136 341 I CA 1.451 62.720 61.300 -0.051 0.000 1.425 341 I CB -1.206 36.858 38.000 0.108 0.000 1.079 341 I HN 0.155 nan 8.210 nan 0.000 0.425 342 G N 0.838 109.611 108.800 -0.046 0.000 2.440 342 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.218 342 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.218 342 G C 1.713 176.587 174.900 -0.043 0.000 1.154 342 G CA 0.909 46.042 45.100 0.054 0.000 0.767 342 G HN 0.491 nan 8.290 nan 0.000 0.552 343 G N 0.228 108.901 108.800 -0.211 0.000 2.404 343 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.215 343 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.215 343 G C 2.068 176.710 174.900 -0.431 0.000 1.174 343 G CA 1.489 46.411 45.100 -0.296 0.000 0.780 343 G HN 0.456 nan 8.290 nan 0.000 0.537 344 S N 0.271 115.578 115.700 -0.654 0.000 2.365 344 S HA -0.117 4.353 4.470 -0.000 0.000 0.225 344 S C 2.411 176.807 174.600 -0.340 0.000 1.039 344 S CA 1.401 59.240 58.200 -0.602 0.000 1.033 344 S CB -0.300 62.365 63.200 -0.891 0.000 0.887 344 S HN 0.371 nan 8.310 nan 0.000 0.447 345 I N 0.671 121.097 120.570 -0.241 0.000 2.315 345 I HA -0.113 4.057 4.170 -0.000 0.000 0.248 345 I C 2.238 178.250 176.117 -0.175 0.000 1.117 345 I CA 0.615 61.837 61.300 -0.129 0.000 1.404 345 I CB -0.309 37.661 38.000 -0.050 0.000 1.071 345 I HN 0.287 nan 8.210 nan 0.000 0.419 346 L N 1.061 122.118 121.223 -0.277 0.000 2.083 346 L HA -0.121 4.219 4.340 -0.000 0.000 0.209 346 L C 2.534 178.584 176.870 -1.368 0.000 1.083 346 L CA 1.923 56.321 54.840 -0.736 0.000 0.752 346 L CB -0.700 40.916 42.059 -0.739 0.000 0.899 346 L HN 0.194 nan 8.230 nan 0.000 0.433 347 A N -1.546 120.685 122.820 -0.983 0.000 1.832 347 A HA -0.077 4.243 4.320 -0.000 0.000 0.214 347 A C 1.611 178.863 177.584 -0.552 0.000 1.200 347 A CA 1.382 52.887 52.037 -0.887 0.000 0.610 347 A CB -0.900 17.925 19.000 -0.292 0.000 0.842 347 A HN 0.415 nan 8.150 nan 0.000 0.444 348 S N 0.142 115.664 115.700 -0.297 0.000 4.120 348 S HA 0.451 4.921 4.470 -0.000 0.000 0.215 348 S C -0.634 173.862 174.600 -0.175 0.000 1.347 348 S CA -0.006 58.099 58.200 -0.158 0.000 0.889 348 S CB -0.707 62.448 63.200 -0.075 0.000 1.585 348 S HN 0.387 nan 8.310 nan 0.000 0.447 349 L N 1.311 122.405 121.223 -0.214 0.000 2.436 349 L HA 0.446 4.786 4.340 -0.000 0.000 0.268 349 L C 0.960 177.789 176.870 -0.067 0.000 0.974 349 L CA -0.010 54.741 54.840 -0.148 0.000 0.826 349 L CB 1.514 43.434 42.059 -0.232 0.000 1.291 349 L HN 0.278 nan 8.230 nan 0.000 0.406 350 S N 0.918 116.597 115.700 -0.035 0.000 2.400 350 S HA -0.216 4.254 4.470 -0.000 0.000 0.234 350 S C 1.367 175.962 174.600 -0.008 0.000 1.049 350 S CA 2.273 60.465 58.200 -0.013 0.000 1.039 350 S CB -0.480 62.714 63.200 -0.010 0.000 0.856 350 S HN 0.901 nan 8.310 nan 0.000 0.465 351 T N 1.057 115.606 114.554 -0.008 0.000 2.985 351 T HA 0.095 4.445 4.350 -0.000 0.000 0.266 351 T C 1.271 175.957 174.700 -0.023 0.000 1.076 351 T CA 0.432 62.526 62.100 -0.010 0.000 1.135 351 T CB -0.346 68.518 68.868 -0.007 0.000 0.890 351 T HN 0.350 nan 8.240 nan 0.000 0.480 352 F N 2.265 122.060 119.950 -0.259 0.000 2.408 352 F HA -0.019 4.508 4.527 -0.000 0.000 0.300 352 F C 2.331 177.838 175.800 -0.489 0.000 1.090 352 F CA 0.444 58.182 58.000 -0.436 0.000 1.427 352 F CB -0.297 38.345 39.000 -0.597 0.000 1.070 352 F HN 0.037 nan 8.300 nan 0.000 0.549 353 Q N 0.216 119.874 119.800 -0.236 0.000 2.234 353 Q HA -0.215 4.125 4.340 -0.000 0.000 0.206 353 Q C 1.851 177.775 176.000 -0.127 0.000 0.980 353 Q CA 1.631 57.346 55.803 -0.146 0.000 0.869 353 Q CB -0.313 28.435 28.738 0.017 0.000 0.912 353 Q HN 0.340 nan 8.270 nan 0.000 0.436 354 Q N -1.157 118.545 119.800 -0.163 0.000 2.230 354 Q HA -0.003 4.337 4.340 -0.000 0.000 0.202 354 Q C 1.698 177.601 176.000 -0.162 0.000 0.963 354 Q CA 0.897 56.633 55.803 -0.112 0.000 0.866 354 Q CB -0.108 28.581 28.738 -0.081 0.000 0.931 354 Q HN 0.452 nan 8.270 nan 0.000 0.452 355 M N -1.296 118.061 119.600 -0.405 0.000 2.248 355 M HA -0.022 4.458 4.480 -0.000 0.000 0.265 355 M C 0.426 176.615 176.300 -0.185 0.000 1.079 355 M CA -0.010 55.046 55.300 -0.407 0.000 1.150 355 M CB -1.003 31.095 32.600 -0.838 0.000 1.366 355 M HN 0.191 nan 8.290 nan 0.000 0.433 356 W N 2.478 123.507 121.300 -0.451 0.000 2.635 356 W HA -0.147 4.513 4.660 -0.000 0.000 0.329 356 W C -0.009 176.519 176.519 0.014 0.000 1.004 356 W CA -0.598 56.647 57.345 -0.167 0.000 1.150 356 W CB 0.034 29.420 29.460 -0.123 0.000 1.098 356 W HN 0.052 nan 8.180 nan 0.000 0.553 357 I N 4.264 125.086 120.570 0.420 0.000 2.342 357 I HA 0.168 4.338 4.170 -0.000 0.000 0.291 357 I C 0.806 177.134 176.117 0.352 0.000 1.010 357 I CA -0.318 61.184 61.300 0.337 0.000 1.308 357 I CB 0.431 38.668 38.000 0.395 0.000 1.400 357 I HN 0.292 nan 8.210 nan 0.000 0.488 358 T N 2.231 116.918 114.554 0.221 0.000 2.950 358 T HA 0.380 4.730 4.350 -0.000 0.000 0.288 358 T C 1.147 175.858 174.700 0.018 0.000 1.035 358 T CA -0.761 61.433 62.100 0.156 0.000 1.028 358 T CB 1.811 70.715 68.868 0.058 0.000 1.109 358 T HN 0.559 nan 8.240 nan 0.000 0.514 359 K N 0.653 121.098 120.400 0.075 0.000 2.159 359 K HA -0.365 3.955 4.320 -0.000 0.000 0.217 359 K C 2.067 178.605 176.600 -0.104 0.000 1.048 359 K CA 2.466 58.730 56.287 -0.038 0.000 0.941 359 K CB -0.811 31.709 32.500 0.033 0.000 0.738 359 K HN 0.715 nan 8.250 nan 0.000 0.469 360 Q N 0.444 120.209 119.800 -0.058 0.000 2.036 360 Q HA -0.066 4.274 4.340 -0.000 0.000 0.195 360 Q C 2.067 178.022 176.000 -0.074 0.000 0.971 360 Q CA 1.125 56.897 55.803 -0.052 0.000 0.826 360 Q CB 0.063 28.785 28.738 -0.027 0.000 0.896 360 Q HN 0.562 nan 8.270 nan 0.000 0.449 361 E N -0.294 119.871 120.200 -0.059 0.000 2.171 361 E HA -0.241 4.109 4.350 -0.000 0.000 0.197 361 E C 1.681 178.209 176.600 -0.119 0.000 0.997 361 E CA 1.219 57.582 56.400 -0.061 0.000 0.810 361 E CB -0.194 29.501 29.700 -0.008 0.000 0.738 361 E HN 0.378 nan 8.360 nan 0.000 0.467 362 Y N 1.948 122.066 120.300 -0.304 0.000 2.163 362 Y HA -0.199 4.350 4.550 -0.000 0.000 0.288 362 Y C 1.770 177.514 175.900 -0.260 0.000 1.136 362 Y CA 1.660 59.518 58.100 -0.402 0.000 1.147 362 Y CB 0.075 37.969 38.460 -0.943 0.000 0.987 362 Y HN -0.042 nan 8.280 nan 0.000 0.509 363 D N -0.190 120.072 120.400 -0.230 0.000 2.144 363 D HA -0.135 4.505 4.640 -0.000 0.000 0.200 363 D C 1.927 178.111 176.300 -0.195 0.000 0.978 363 D CA 1.437 55.325 54.000 -0.186 0.000 0.833 363 D CB -0.140 40.608 40.800 -0.086 0.000 0.961 363 D HN 0.551 nan 8.370 nan 0.000 0.470 364 E N 0.504 120.604 120.200 -0.167 0.000 2.006 364 E HA -0.031 4.319 4.350 -0.000 0.000 0.192 364 E C 1.682 178.182 176.600 -0.167 0.000 0.993 364 E CA 1.162 57.481 56.400 -0.136 0.000 0.808 364 E CB 0.063 29.704 29.700 -0.098 0.000 0.764 364 E HN 0.168 nan 8.360 nan 0.000 0.449 365 A N 0.204 122.904 122.820 -0.200 0.000 2.382 365 A HA 0.464 4.784 4.320 -0.000 0.000 0.228 365 A C 0.785 178.232 177.584 -0.228 0.000 1.217 365 A CA 0.609 52.542 52.037 -0.174 0.000 0.923 365 A CB 0.554 19.486 19.000 -0.114 0.000 0.979 365 A HN 0.310 nan 8.150 nan 0.000 0.515 366 G N -0.573 107.975 108.800 -0.419 0.000 2.746 366 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.685 366 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.685 366 G C -1.596 173.138 174.900 -0.275 0.000 1.350 366 G CA -0.332 44.489 45.100 -0.466 0.000 0.837 366 G HN 0.019 nan 8.290 nan 0.000 0.564 367 P HA -0.076 nan 4.420 nan 0.000 0.216 367 P C 1.988 179.397 177.300 0.182 0.000 1.150 367 P CA 2.084 65.331 63.100 0.246 0.000 0.843 367 P CB -0.036 31.788 31.700 0.208 0.000 0.787 368 S N -0.781 114.974 115.700 0.091 0.000 2.469 368 S HA -0.117 4.353 4.470 -0.000 0.000 0.238 368 S C 1.796 176.457 174.600 0.102 0.000 0.998 368 S CA 0.540 58.799 58.200 0.098 0.000 0.957 368 S CB -1.131 62.095 63.200 0.042 0.000 0.764 368 S HN 0.206 nan 8.310 nan 0.000 0.514 369 I N 1.498 122.121 120.570 0.089 0.000 2.614 369 I HA -0.120 4.050 4.170 -0.000 0.000 0.258 369 I C 1.698 177.893 176.117 0.130 0.000 1.189 369 I CA 0.794 62.145 61.300 0.085 0.000 1.462 369 I CB -0.010 38.027 38.000 0.062 0.000 1.092 369 I HN 0.103 nan 8.210 nan 0.000 0.442 370 V N 0.589 120.604 119.914 0.169 0.000 2.594 370 V HA -0.286 3.834 4.120 -0.000 0.000 0.253 370 V C 2.384 178.563 176.094 0.142 0.000 1.069 370 V CA 2.016 64.402 62.300 0.143 0.000 1.082 370 V CB -0.998 30.910 31.823 0.142 0.000 0.680 370 V HN 0.574 nan 8.190 nan 0.000 0.469 371 H N 0.606 119.710 119.070 0.056 0.000 2.355 371 H HA 0.007 4.563 4.556 -0.000 0.000 0.303 371 H C 2.411 177.769 175.328 0.050 0.000 1.061 371 H CA 1.906 57.992 56.048 0.062 0.000 1.368 371 H CB -0.099 29.703 29.762 0.068 0.000 1.412 371 H HN 0.249 nan 8.280 nan 0.000 0.523 372 R N 0.757 121.317 120.500 0.099 0.000 2.096 372 R HA -0.090 4.250 4.340 -0.000 0.000 0.240 372 R C 0.663 176.981 176.300 0.030 0.000 1.139 372 R CA 1.583 57.671 56.100 -0.019 0.000 0.952 372 R CB 0.021 30.300 30.300 -0.035 0.000 0.854 372 R HN 0.143 nan 8.270 nan 0.000 0.436 373 K N -0.707 119.736 120.400 0.072 0.000 3.192 373 K HA 0.071 4.391 4.320 -0.000 0.000 0.269 373 K C 0.058 176.726 176.600 0.114 0.000 1.270 373 K CA -0.273 56.061 56.287 0.079 0.000 1.249 373 K CB 0.432 32.981 32.500 0.082 0.000 1.528 373 K HN 0.258 nan 8.250 nan 0.000 0.360 374 C N -0.257 119.126 119.300 0.138 0.000 4.957 374 C HA 0.331 4.791 4.460 -0.000 0.000 0.458 374 C C -1.116 174.045 174.990 0.286 0.000 0.924 374 C CA -0.286 58.839 59.018 0.178 0.000 2.440 374 C CB 0.087 27.906 27.740 0.132 0.000 2.982 374 C HN 0.518 nan 8.230 nan 0.000 0.375 375 F N 0.000 120.020 119.950 0.117 0.000 2.286 375 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 375 F CA 0.000 58.040 58.000 0.067 0.000 1.383 375 F CB 0.000 39.089 39.000 0.149 0.000 1.145 375 F HN 0.000 nan 8.300 nan 0.000 0.574