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 1swv_1_B DATA FIRST_RESID 5 DATA SEQUENCE KIEAVIFAWA GTTVDYGCFA PLEVFMEIFH KRGVAITAEE ARKPMGLLKI DATA SEQUENCE DHVRALTEMP RIASEWNRVF RQLPTEADIQ EMYEEFEEIL FAILPRYASP DATA SEQUENCE INGVKEVIAS LRERGIKIGS TTGYTREMMD IVAKEAALQG YKPDFLVTPD DATA SEQUENCE DVPAGRPYPW MCYKNAMELG VYPMNHMIKV GDTVSDMKEG RNAGMWTVGV DATA SEQUENCE ILGSSELGLT EEEVENMDSV ELREKIEVVR NRFVENGAHF TIETMQELES DATA SEQUENCE VMEHIEK 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.385 176.600 -0.358 0.000 0.988 5 K CA 0.000 56.103 56.287 -0.307 0.000 0.838 5 K CB 0.000 32.338 32.500 -0.270 0.000 1.064 6 I N 3.910 124.369 120.570 -0.185 0.000 2.337 6 I HA 0.180 4.349 4.170 -0.001 0.000 0.291 6 I C 0.972 177.055 176.117 -0.056 0.000 1.046 6 I CA 0.268 61.519 61.300 -0.081 0.000 1.324 6 I CB 1.136 39.097 38.000 -0.064 0.000 1.409 6 I HN 0.748 nan 8.210 nan 0.000 0.494 7 E N 4.086 124.285 120.200 -0.002 0.000 2.251 7 E HA 0.293 4.642 4.350 -0.001 0.000 0.194 7 E C 0.357 176.981 176.600 0.040 0.000 0.964 7 E CA 0.281 56.691 56.400 0.016 0.000 0.868 7 E CB 0.713 30.438 29.700 0.042 0.000 0.828 7 E HN 0.747 nan 8.360 nan 0.000 0.481 8 A N 0.555 123.411 122.820 0.060 0.000 2.566 8 A HA 0.622 4.941 4.320 -0.001 0.000 0.292 8 A C -1.273 176.330 177.584 0.031 0.000 1.112 8 A CA -0.563 51.511 52.037 0.061 0.000 0.707 8 A CB 1.952 21.002 19.000 0.084 0.000 1.302 8 A HN -0.034 nan 8.150 nan 0.000 0.409 9 V N 2.252 122.162 119.914 -0.006 0.000 2.577 9 V HA 0.405 4.524 4.120 -0.001 0.000 0.303 9 V C -0.945 175.006 176.094 -0.239 0.000 1.042 9 V CA -0.446 61.746 62.300 -0.179 0.000 0.872 9 V CB 1.568 33.200 31.823 -0.318 0.000 0.998 9 V HN 0.682 nan 8.190 nan 0.000 0.423 10 I N 5.020 125.442 120.570 -0.246 0.000 2.321 10 I HA 0.483 4.652 4.170 -0.001 0.000 0.291 10 I C -0.491 175.472 176.117 -0.257 0.000 0.998 10 I CA -0.206 61.025 61.300 -0.115 0.000 1.227 10 I CB 0.922 38.932 38.000 0.017 0.000 1.368 10 I HN 0.394 nan 8.210 nan 0.000 0.466 11 F N 3.825 123.792 119.950 0.028 0.000 2.450 11 F HA 0.679 5.206 4.527 -0.001 0.000 0.332 11 F C 0.856 176.633 175.800 -0.038 0.000 1.093 11 F CA -0.622 57.357 58.000 -0.035 0.000 1.003 11 F CB 1.584 40.526 39.000 -0.097 0.000 1.151 11 F HN 0.521 nan 8.300 nan 0.000 0.474 12 A N 2.306 125.226 122.820 0.167 0.000 2.272 12 A HA 0.378 4.698 4.320 -0.001 0.000 0.275 12 A C -0.216 177.449 177.584 0.135 0.000 1.096 12 A CA -0.342 51.793 52.037 0.164 0.000 0.822 12 A CB 0.423 19.490 19.000 0.112 0.000 1.088 12 A HN 0.968 nan 8.150 nan 0.000 0.495 13 W N 0.154 121.550 121.300 0.159 0.000 3.186 13 W HA 0.437 5.096 4.660 -0.001 0.000 0.281 13 W C 1.528 178.133 176.519 0.143 0.000 1.188 13 W CA 1.106 58.561 57.345 0.183 0.000 1.927 13 W CB -0.742 28.861 29.460 0.240 0.000 1.328 13 W HN 0.749 nan 8.180 nan 0.000 0.514 14 A N 0.991 124.099 122.820 0.481 0.000 2.566 14 A HA 0.361 4.680 4.320 -0.001 0.000 0.245 14 A C 1.120 178.809 177.584 0.175 0.000 1.056 14 A CA 1.346 53.574 52.037 0.320 0.000 0.757 14 A CB -1.095 18.065 19.000 0.267 0.000 0.979 14 A HN 1.358 nan 8.150 nan 0.000 0.508 15 G N 1.886 110.768 108.800 0.137 0.000 2.199 15 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.254 15 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.254 15 G C 0.789 175.701 174.900 0.020 0.000 0.982 15 G CA 1.168 46.299 45.100 0.052 0.000 0.632 15 G HN 1.189 nan 8.290 nan 0.000 0.529 16 T N -0.978 113.596 114.554 0.034 0.000 3.125 16 T HA 0.188 4.537 4.350 -0.001 0.000 0.252 16 T C 2.351 176.988 174.700 -0.104 0.000 0.981 16 T CA 2.184 64.281 62.100 -0.004 0.000 1.069 16 T CB -0.031 68.862 68.868 0.043 0.000 1.091 16 T HN 0.797 nan 8.240 nan 0.000 0.460 17 T N 0.293 114.734 114.554 -0.188 0.000 3.018 17 T HA 0.434 4.783 4.350 -0.001 0.000 0.246 17 T C 0.586 175.116 174.700 -0.284 0.000 1.026 17 T CA 0.324 62.133 62.100 -0.486 0.000 1.081 17 T CB -0.180 68.086 68.868 -1.004 0.000 0.970 17 T HN 0.345 nan 8.240 nan 0.000 0.475 18 V N -1.791 118.128 119.914 0.009 0.000 3.159 18 V HA 0.729 4.848 4.120 -0.001 0.000 0.308 18 V C -1.493 174.748 176.094 0.244 0.000 1.190 18 V CA -0.887 61.514 62.300 0.168 0.000 1.037 18 V CB 1.414 33.444 31.823 0.345 0.000 1.060 18 V HN 0.285 nan 8.190 nan 0.000 0.437 19 D N 0.817 121.386 120.400 0.281 0.000 3.620 19 D HA -0.249 4.390 4.640 -0.001 0.000 0.237 19 D C -0.857 175.652 176.300 0.348 0.000 1.111 19 D CA 0.844 55.058 54.000 0.357 0.000 1.070 19 D CB -1.036 40.000 40.800 0.394 0.000 0.891 19 D HN 1.105 nan 8.370 nan 0.000 0.412 20 Y N 2.298 122.734 120.300 0.228 0.000 2.650 20 Y HA 0.332 4.881 4.550 -0.001 0.000 0.331 20 Y C 1.870 177.968 175.900 0.330 0.000 1.165 20 Y CA 1.956 60.183 58.100 0.212 0.000 1.473 20 Y CB 0.309 38.864 38.460 0.158 0.000 1.224 20 Y HN 0.636 nan 8.280 nan 0.000 0.533 21 G N 3.001 111.821 108.800 0.032 0.000 2.225 21 G HA2 -0.364 3.595 3.960 -0.001 0.000 0.254 21 G HA3 -0.364 3.595 3.960 -0.001 0.000 0.254 21 G C 0.613 175.434 174.900 -0.133 0.000 0.988 21 G CA -0.044 45.100 45.100 0.073 0.000 0.625 21 G HN 1.791 nan 8.290 nan 0.000 0.527 22 C N -1.155 118.185 119.300 0.066 0.000 3.630 22 C HA -0.194 4.265 4.460 -0.001 0.000 0.297 22 C C 1.397 176.306 174.990 -0.135 0.000 1.219 22 C CA 0.949 59.976 59.018 0.015 0.000 2.284 22 C CB -2.445 25.274 27.740 -0.034 0.000 1.430 22 C HN 0.833 nan 8.230 nan 0.000 0.573 23 F N 1.861 121.827 119.950 0.028 0.000 2.656 23 F HA 0.259 4.786 4.527 -0.001 0.000 0.291 23 F C 2.265 177.806 175.800 -0.432 0.000 1.122 23 F CA 1.075 59.022 58.000 -0.089 0.000 1.427 23 F CB -0.523 38.516 39.000 0.065 0.000 1.125 23 F HN 0.607 nan 8.300 nan 0.000 0.583 24 A N 1.485 123.977 122.820 -0.546 0.000 1.929 24 A HA -0.236 4.084 4.320 -0.001 0.000 0.221 24 A C -0.176 177.185 177.584 -0.372 0.000 1.211 24 A CA 2.534 54.105 52.037 -0.778 0.000 0.657 24 A CB -2.002 16.854 19.000 -0.239 0.000 0.827 24 A HN 0.279 nan 8.150 nan 0.000 0.462 25 P HA 0.099 nan 4.420 nan 0.000 0.244 25 P C 1.538 178.810 177.300 -0.046 0.000 1.191 25 P CA 0.460 63.466 63.100 -0.157 0.000 0.829 25 P CB 0.030 31.778 31.700 0.080 0.000 1.008 26 L N 1.963 123.225 121.223 0.064 0.000 2.017 26 L HA -0.240 4.099 4.340 -0.001 0.000 0.234 26 L C 2.231 179.190 176.870 0.148 0.000 1.097 26 L CA 2.340 57.265 54.840 0.142 0.000 0.816 26 L CB -1.480 40.605 42.059 0.043 0.000 0.914 26 L HN -0.083 nan 8.230 nan 0.000 0.444 27 E N -1.007 119.240 120.200 0.079 0.000 2.265 27 E HA -0.160 4.190 4.350 -0.001 0.000 0.196 27 E C 2.096 178.718 176.600 0.036 0.000 0.996 27 E CA 1.381 57.823 56.400 0.070 0.000 0.832 27 E CB -0.192 29.542 29.700 0.056 0.000 0.756 27 E HN 0.554 nan 8.360 nan 0.000 0.491 28 V N 0.679 120.551 119.914 -0.070 0.000 2.323 28 V HA -0.215 3.904 4.120 -0.001 0.000 0.244 28 V C 1.997 178.129 176.094 0.064 0.000 1.041 28 V CA 1.493 63.693 62.300 -0.166 0.000 1.025 28 V CB -0.653 30.793 31.823 -0.629 0.000 0.656 28 V HN 0.101 nan 8.190 nan 0.000 0.451 29 F N 0.030 120.146 119.950 0.277 0.000 2.126 29 F HA -0.178 4.348 4.527 -0.001 0.000 0.299 29 F C 2.467 178.470 175.800 0.337 0.000 1.096 29 F CA 1.694 59.892 58.000 0.331 0.000 1.255 29 F CB -0.726 38.366 39.000 0.153 0.000 0.997 29 F HN 0.072 nan 8.300 nan 0.000 0.479 30 M N -0.698 119.138 119.600 0.393 0.000 2.132 30 M HA -0.179 4.301 4.480 -0.001 0.000 0.263 30 M C 2.189 178.677 176.300 0.314 0.000 1.065 30 M CA 1.802 57.284 55.300 0.304 0.000 1.122 30 M CB -0.583 32.130 32.600 0.188 0.000 1.365 30 M HN 0.063 nan 8.290 nan 0.000 0.411 31 E N 1.943 122.282 120.200 0.231 0.000 2.031 31 E HA -0.198 4.151 4.350 -0.001 0.000 0.193 31 E C 1.712 178.458 176.600 0.243 0.000 0.994 31 E CA 1.768 58.281 56.400 0.188 0.000 0.800 31 E CB -0.589 29.164 29.700 0.090 0.000 0.752 31 E HN 0.665 nan 8.360 nan 0.000 0.447 32 I N -2.254 118.473 120.570 0.262 0.000 2.700 32 I HA -0.089 4.080 4.170 -0.001 0.000 0.261 32 I C 1.488 177.707 176.117 0.170 0.000 1.219 32 I CA 1.082 62.505 61.300 0.206 0.000 1.463 32 I CB -0.334 37.788 38.000 0.203 0.000 1.092 32 I HN -0.024 nan 8.210 nan 0.000 0.452 33 F N 0.419 120.534 119.950 0.275 0.000 2.505 33 F HA 0.067 4.593 4.527 -0.001 0.000 0.289 33 F C 2.583 178.530 175.800 0.244 0.000 1.101 33 F CA 0.813 58.992 58.000 0.299 0.000 1.446 33 F CB -0.475 38.706 39.000 0.303 0.000 1.123 33 F HN 0.121 nan 8.300 nan 0.000 0.564 34 H N 1.105 120.357 119.070 0.304 0.000 2.389 34 H HA -0.093 4.462 4.556 -0.001 0.000 0.299 34 H C 1.827 177.230 175.328 0.124 0.000 1.081 34 H CA 1.511 57.672 56.048 0.187 0.000 1.345 34 H CB 0.213 30.063 29.762 0.148 0.000 1.393 34 H HN 0.203 nan 8.280 nan 0.000 0.520 35 K N 0.152 120.665 120.400 0.189 0.000 2.103 35 K HA -0.111 4.209 4.320 -0.001 0.000 0.207 35 K C 2.054 178.671 176.600 0.027 0.000 1.048 35 K CA 1.009 57.354 56.287 0.096 0.000 0.930 35 K CB 0.146 32.709 32.500 0.106 0.000 0.716 35 K HN 0.217 nan 8.250 nan 0.000 0.444 36 R N -0.421 120.105 120.500 0.044 0.000 2.307 36 R HA 0.029 4.369 4.340 -0.001 0.000 0.199 36 R C 1.120 177.398 176.300 -0.037 0.000 1.000 36 R CA 0.870 56.994 56.100 0.040 0.000 1.023 36 R CB -0.197 30.067 30.300 -0.060 0.000 0.908 36 R HN 0.445 nan 8.270 nan 0.000 0.473 37 G N 0.384 109.125 108.800 -0.097 0.000 2.142 37 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.225 37 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.225 37 G C -0.253 174.592 174.900 -0.093 0.000 1.015 37 G CA 0.042 45.032 45.100 -0.184 0.000 0.716 37 G HN 0.150 nan 8.290 nan 0.000 0.508 38 V N 0.643 120.592 119.914 0.058 0.000 2.327 38 V HA 0.736 4.855 4.120 -0.001 0.000 0.272 38 V C 0.683 176.939 176.094 0.269 0.000 1.019 38 V CA -0.534 61.888 62.300 0.203 0.000 0.814 38 V CB 1.088 33.167 31.823 0.427 0.000 1.040 38 V HN 1.197 nan 8.190 nan 0.000 0.440 39 A N 6.539 129.473 122.820 0.190 0.000 2.450 39 A HA 0.756 5.076 4.320 -0.001 0.000 0.255 39 A C -0.073 177.616 177.584 0.175 0.000 1.096 39 A CA -0.084 52.099 52.037 0.243 0.000 0.778 39 A CB 0.102 19.242 19.000 0.232 0.000 1.031 39 A HN 1.001 nan 8.150 nan 0.000 0.494 40 I N 0.364 121.029 120.570 0.158 0.000 2.569 40 I HA 0.684 4.854 4.170 -0.001 0.000 0.296 40 I C 0.390 176.539 176.117 0.054 0.000 1.028 40 I CA -0.617 60.714 61.300 0.053 0.000 1.082 40 I CB 2.064 40.022 38.000 -0.070 0.000 1.264 40 I HN 0.635 nan 8.210 nan 0.000 0.429 41 T N 1.936 116.502 114.554 0.021 0.000 2.766 41 T HA 0.444 4.793 4.350 -0.001 0.000 0.295 41 T C 1.198 175.908 174.700 0.016 0.000 1.024 41 T CA 0.002 62.116 62.100 0.023 0.000 1.018 41 T CB 1.525 70.397 68.868 0.007 0.000 1.002 41 T HN 0.847 nan 8.240 nan 0.000 0.532 42 A N 0.469 123.303 122.820 0.023 0.000 1.969 42 A HA 0.024 4.343 4.320 -0.001 0.000 0.218 42 A C 2.159 179.734 177.584 -0.015 0.000 1.169 42 A CA 1.338 53.387 52.037 0.020 0.000 0.635 42 A CB -0.930 18.089 19.000 0.031 0.000 0.810 42 A HN 0.927 nan 8.150 nan 0.000 0.445 43 E N 0.364 120.549 120.200 -0.025 0.000 2.072 43 E HA -0.156 4.193 4.350 -0.001 0.000 0.191 43 E C 1.896 178.454 176.600 -0.070 0.000 0.985 43 E CA 1.526 57.896 56.400 -0.049 0.000 0.801 43 E CB -0.216 29.457 29.700 -0.045 0.000 0.750 43 E HN 0.754 nan 8.360 nan 0.000 0.452 44 E N 0.469 120.628 120.200 -0.069 0.000 2.047 44 E HA -0.136 4.213 4.350 -0.001 0.000 0.191 44 E C 2.099 178.622 176.600 -0.128 0.000 0.987 44 E CA 0.932 57.269 56.400 -0.105 0.000 0.799 44 E CB -0.182 29.454 29.700 -0.106 0.000 0.752 44 E HN 0.277 nan 8.360 nan 0.000 0.449 45 A N 1.277 124.049 122.820 -0.081 0.000 2.019 45 A HA -0.164 4.155 4.320 -0.001 0.000 0.219 45 A C 1.996 179.566 177.584 -0.023 0.000 1.164 45 A CA 1.197 53.203 52.037 -0.050 0.000 0.644 45 A CB -0.265 18.776 19.000 0.068 0.000 0.805 45 A HN 0.064 nan 8.150 nan 0.000 0.449 46 R N -1.090 119.381 120.500 -0.049 0.000 2.254 46 R HA 0.071 4.410 4.340 -0.001 0.000 0.195 46 R C 2.054 178.281 176.300 -0.123 0.000 0.957 46 R CA 0.662 56.729 56.100 -0.055 0.000 1.024 46 R CB -0.096 30.160 30.300 -0.073 0.000 0.952 46 R HN 0.553 nan 8.270 nan 0.000 0.484 47 K N 1.610 121.912 120.400 -0.164 0.000 2.044 47 K HA -0.118 4.201 4.320 -0.001 0.000 0.210 47 K C -0.890 175.554 176.600 -0.261 0.000 1.049 47 K CA 1.389 57.562 56.287 -0.190 0.000 0.927 47 K CB -0.380 32.013 32.500 -0.178 0.000 0.713 47 K HN 0.118 nan 8.250 nan 0.000 0.443 48 P HA 0.035 nan 4.420 nan 0.000 0.258 48 P C -0.298 176.639 177.300 -0.606 0.000 1.416 48 P CA -0.100 62.658 63.100 -0.569 0.000 0.927 48 P CB -0.085 31.155 31.700 -0.766 0.000 1.444 49 M N 1.327 120.733 119.600 -0.324 0.000 2.327 49 M HA 0.299 4.779 4.480 -0.001 0.000 0.353 49 M C 1.266 177.540 176.300 -0.043 0.000 1.539 49 M CA 1.496 56.781 55.300 -0.025 0.000 1.039 49 M CB -0.747 31.878 32.600 0.041 0.000 1.967 49 M HN 0.322 nan 8.290 nan 0.000 0.459 50 G N 3.634 112.439 108.800 0.007 0.000 2.905 50 G HA2 -0.127 3.832 3.960 -0.001 0.000 0.196 50 G HA3 -0.127 3.832 3.960 -0.001 0.000 0.196 50 G C -0.097 174.789 174.900 -0.024 0.000 1.044 50 G CA -0.195 44.892 45.100 -0.021 0.000 0.778 50 G HN 0.688 nan 8.290 nan 0.000 0.474 51 L N 1.765 122.960 121.223 -0.047 0.000 2.479 51 L HA 0.469 4.809 4.340 -0.001 0.000 0.270 51 L C 1.183 178.061 176.870 0.013 0.000 1.236 51 L CA -0.860 53.956 54.840 -0.040 0.000 0.823 51 L CB 0.253 42.255 42.059 -0.095 0.000 1.098 51 L HN 0.297 nan 8.230 nan 0.000 0.500 52 L N 1.919 123.148 121.223 0.010 0.000 2.540 52 L HA -0.059 4.280 4.340 -0.001 0.000 0.276 52 L C 1.186 178.062 176.870 0.011 0.000 1.212 52 L CA 0.410 55.260 54.840 0.015 0.000 0.893 52 L CB 0.149 42.207 42.059 -0.001 0.000 1.138 52 L HN 0.429 nan 8.230 nan 0.000 0.491 53 K N 3.865 124.289 120.400 0.040 0.000 2.097 53 K HA -0.269 4.051 4.320 -0.001 0.000 0.214 53 K C 1.603 178.134 176.600 -0.115 0.000 1.052 53 K CA 2.293 58.596 56.287 0.026 0.000 0.932 53 K CB -0.750 31.826 32.500 0.127 0.000 0.716 53 K HN 0.748 nan 8.250 nan 0.000 0.455 54 I N 1.239 121.558 120.570 -0.418 0.000 2.226 54 I HA -0.247 3.922 4.170 -0.001 0.000 0.245 54 I C 1.048 177.032 176.117 -0.222 0.000 1.100 54 I CA 1.791 62.714 61.300 -0.627 0.000 1.374 54 I CB -0.309 37.182 38.000 -0.848 0.000 1.057 54 I HN 0.139 nan 8.210 nan 0.000 0.413 55 D N -0.970 119.349 120.400 -0.135 0.000 2.219 55 D HA -0.224 4.415 4.640 -0.001 0.000 0.205 55 D C 2.014 178.286 176.300 -0.046 0.000 0.970 55 D CA 1.453 55.409 54.000 -0.073 0.000 0.851 55 D CB -0.367 40.403 40.800 -0.050 0.000 0.943 55 D HN 0.613 nan 8.370 nan 0.000 0.488 56 H N -0.002 118.985 119.070 -0.138 0.000 2.357 56 H HA -0.057 4.499 4.556 -0.001 0.000 0.301 56 H C 1.982 177.188 175.328 -0.205 0.000 1.082 56 H CA 1.086 57.005 56.048 -0.216 0.000 1.342 56 H CB 0.235 29.844 29.762 -0.254 0.000 1.389 56 H HN -0.119 nan 8.280 nan 0.000 0.511 57 V N 0.903 120.917 119.914 0.166 0.000 2.343 57 V HA -0.261 3.858 4.120 -0.001 0.000 0.247 57 V C 2.547 178.725 176.094 0.140 0.000 1.051 57 V CA 2.194 64.640 62.300 0.242 0.000 1.036 57 V CB -0.589 31.383 31.823 0.249 0.000 0.654 57 V HN 0.427 nan 8.190 nan 0.000 0.451 58 R N 0.341 120.858 120.500 0.028 0.000 2.096 58 R HA -0.150 4.189 4.340 -0.001 0.000 0.235 58 R C 2.278 178.548 176.300 -0.051 0.000 1.127 58 R CA 1.616 57.701 56.100 -0.025 0.000 0.968 58 R CB -0.440 29.826 30.300 -0.055 0.000 0.861 58 R HN 0.476 nan 8.270 nan 0.000 0.440 59 A N 1.101 123.869 122.820 -0.086 0.000 1.933 59 A HA -0.128 4.192 4.320 -0.001 0.000 0.218 59 A C 2.179 179.677 177.584 -0.144 0.000 1.175 59 A CA 1.223 53.175 52.037 -0.142 0.000 0.628 59 A CB -0.504 18.356 19.000 -0.234 0.000 0.814 59 A HN 0.358 nan 8.150 nan 0.000 0.444 60 L N -0.109 121.036 121.223 -0.130 0.000 2.083 60 L HA -0.153 4.186 4.340 -0.001 0.000 0.209 60 L C 2.878 179.685 176.870 -0.105 0.000 1.083 60 L CA 1.773 56.503 54.840 -0.183 0.000 0.752 60 L CB -0.771 41.118 42.059 -0.284 0.000 0.899 60 L HN 0.649 nan 8.230 nan 0.000 0.433 61 T N -4.068 110.494 114.554 0.013 0.000 3.085 61 T HA -0.079 4.271 4.350 -0.001 0.000 0.263 61 T C 1.410 176.065 174.700 -0.075 0.000 1.127 61 T CA 0.725 62.816 62.100 -0.016 0.000 1.103 61 T CB -0.087 68.713 68.868 -0.113 0.000 0.921 61 T HN 0.399 nan 8.240 nan 0.000 0.510 62 E N 0.261 120.416 120.200 -0.075 0.000 2.400 62 E HA 0.251 4.600 4.350 -0.001 0.000 0.195 62 E C 0.364 176.925 176.600 -0.065 0.000 1.012 62 E CA -0.147 56.209 56.400 -0.073 0.000 0.875 62 E CB 0.049 29.702 29.700 -0.078 0.000 0.859 62 E HN 0.533 nan 8.360 nan 0.000 0.498 63 M N 1.968 121.523 119.600 -0.076 0.000 2.303 63 M HA 0.002 4.481 4.480 -0.001 0.000 0.350 63 M C -1.836 174.442 176.300 -0.037 0.000 1.518 63 M CA -1.264 53.993 55.300 -0.071 0.000 1.070 63 M CB 0.379 32.920 32.600 -0.098 0.000 1.910 63 M HN -0.182 nan 8.290 nan 0.000 0.458 64 P HA -0.257 nan 4.420 nan 0.000 0.217 64 P C 1.334 178.642 177.300 0.013 0.000 1.158 64 P CA 1.331 64.427 63.100 -0.007 0.000 0.887 64 P CB -0.042 31.650 31.700 -0.014 0.000 0.792 65 R N -0.346 120.157 120.500 0.005 0.000 2.066 65 R HA -0.053 4.286 4.340 -0.001 0.000 0.232 65 R C 2.259 178.591 176.300 0.053 0.000 1.131 65 R CA 1.442 57.554 56.100 0.021 0.000 0.955 65 R CB -1.129 29.173 30.300 0.003 0.000 0.851 65 R HN 0.255 nan 8.270 nan 0.000 0.432 66 I N 0.216 120.809 120.570 0.039 0.000 2.286 66 I HA -0.193 3.976 4.170 -0.001 0.000 0.245 66 I C 2.502 178.730 176.117 0.184 0.000 1.104 66 I CA 1.110 62.466 61.300 0.093 0.000 1.397 66 I CB -0.449 37.543 38.000 -0.014 0.000 1.072 66 I HN 0.104 nan 8.210 nan 0.000 0.417 67 A N 0.296 123.182 122.820 0.109 0.000 1.902 67 A HA -0.176 4.143 4.320 -0.001 0.000 0.217 67 A C 2.503 180.193 177.584 0.177 0.000 1.181 67 A CA 2.072 54.179 52.037 0.116 0.000 0.623 67 A CB -0.657 18.364 19.000 0.035 0.000 0.818 67 A HN 0.360 nan 8.150 nan 0.000 0.443 68 S N -0.634 115.145 115.700 0.133 0.000 2.368 68 S HA -0.158 4.312 4.470 -0.001 0.000 0.225 68 S C 2.008 176.704 174.600 0.161 0.000 1.030 68 S CA 1.621 59.896 58.200 0.124 0.000 0.999 68 S CB -0.258 62.989 63.200 0.078 0.000 0.844 68 S HN 0.694 nan 8.310 nan 0.000 0.459 69 E N 0.811 121.119 120.200 0.181 0.000 2.077 69 E HA -0.132 4.218 4.350 -0.001 0.000 0.193 69 E C 1.672 178.424 176.600 0.253 0.000 0.989 69 E CA 1.037 57.544 56.400 0.178 0.000 0.800 69 E CB -0.307 29.496 29.700 0.171 0.000 0.746 69 E HN 0.627 nan 8.360 nan 0.000 0.452 70 W N 1.174 122.583 121.300 0.181 0.000 2.363 70 W HA -0.148 4.511 4.660 -0.001 0.000 0.296 70 W C 1.730 178.407 176.519 0.262 0.000 1.212 70 W CA 1.799 59.315 57.345 0.286 0.000 1.260 70 W CB -0.588 29.013 29.460 0.236 0.000 1.131 70 W HN 0.192 nan 8.180 nan 0.000 0.530 71 N N 0.668 119.630 118.700 0.438 0.000 2.244 71 N HA -0.182 4.557 4.740 -0.001 0.000 0.183 71 N C 2.003 177.619 175.510 0.177 0.000 1.016 71 N CA 1.574 54.802 53.050 0.296 0.000 0.866 71 N CB -0.559 38.048 38.487 0.200 0.000 0.980 71 N HN 0.168 nan 8.380 nan 0.000 0.430 72 R N -0.146 120.431 120.500 0.129 0.000 2.062 72 R HA -0.019 4.321 4.340 -0.001 0.000 0.229 72 R C 1.652 177.935 176.300 -0.028 0.000 1.128 72 R CA 1.278 57.406 56.100 0.047 0.000 0.960 72 R CB -0.214 30.108 30.300 0.036 0.000 0.855 72 R HN 0.050 nan 8.270 nan 0.000 0.432 73 V N 0.301 120.161 119.914 -0.090 0.000 2.283 73 V HA -0.160 3.959 4.120 -0.001 0.000 0.243 73 V C 1.775 177.589 176.094 -0.465 0.000 1.039 73 V CA 1.694 63.784 62.300 -0.351 0.000 1.016 73 V CB -0.468 31.008 31.823 -0.579 0.000 0.650 73 V HN 0.250 nan 8.190 nan 0.000 0.449 74 F N -0.607 119.239 119.950 -0.173 0.000 2.776 74 F HA 0.328 4.855 4.527 -0.001 0.000 0.300 74 F C 1.474 177.277 175.800 0.005 0.000 1.116 74 F CA -0.071 57.860 58.000 -0.116 0.000 1.375 74 F CB -0.117 38.770 39.000 -0.188 0.000 1.109 74 F HN -0.013 nan 8.300 nan 0.000 0.585 75 R N 0.748 121.351 120.500 0.171 0.000 3.951 75 R HA -0.223 4.116 4.340 -0.001 0.000 0.352 75 R C -0.349 176.053 176.300 0.170 0.000 1.178 75 R CA 0.959 57.140 56.100 0.135 0.000 0.949 75 R CB -2.502 27.847 30.300 0.082 0.000 1.452 75 R HN 0.603 nan 8.270 nan 0.000 0.540 76 Q N -0.681 119.274 119.800 0.258 0.000 2.575 76 Q HA 0.619 4.959 4.340 -0.001 0.000 0.290 76 Q C -1.030 175.163 176.000 0.322 0.000 0.963 76 Q CA -1.192 54.750 55.803 0.232 0.000 0.783 76 Q CB 1.239 30.093 28.738 0.194 0.000 1.467 76 Q HN 0.066 nan 8.270 nan 0.000 0.402 77 L N 1.066 122.391 121.223 0.170 0.000 2.399 77 L HA 0.508 4.847 4.340 -0.001 0.000 0.266 77 L C -2.057 174.745 176.870 -0.114 0.000 1.114 77 L CA -2.236 52.638 54.840 0.057 0.000 0.804 77 L CB 0.662 42.717 42.059 -0.006 0.000 1.146 77 L HN 0.539 nan 8.230 nan 0.000 0.451 78 P HA -0.020 nan 4.420 nan 0.000 0.261 78 P C -0.577 176.536 177.300 -0.312 0.000 1.183 78 P CA 0.403 63.063 63.100 -0.733 0.000 0.761 78 P CB 0.366 31.421 31.700 -1.075 0.000 0.785 79 T N 2.764 117.200 114.554 -0.196 0.000 2.913 79 T HA 0.057 4.407 4.350 -0.001 0.000 0.287 79 T C 1.471 176.106 174.700 -0.107 0.000 1.008 79 T CA -0.412 61.628 62.100 -0.101 0.000 1.067 79 T CB 0.684 69.530 68.868 -0.037 0.000 0.996 79 T HN 0.385 nan 8.240 nan 0.000 0.513 80 E N 1.286 121.444 120.200 -0.070 0.000 2.160 80 E HA -0.145 4.204 4.350 -0.001 0.000 0.195 80 E C 2.242 178.820 176.600 -0.037 0.000 0.991 80 E CA 1.108 57.474 56.400 -0.056 0.000 0.810 80 E CB -0.291 29.387 29.700 -0.037 0.000 0.742 80 E HN 0.701 nan 8.360 nan 0.000 0.466 81 A N 1.535 124.340 122.820 -0.025 0.000 1.902 81 A HA -0.191 4.128 4.320 -0.001 0.000 0.217 81 A C 1.845 179.424 177.584 -0.008 0.000 1.181 81 A CA 1.652 53.686 52.037 -0.006 0.000 0.623 81 A CB -0.310 18.691 19.000 0.002 0.000 0.818 81 A HN 0.100 nan 8.150 nan 0.000 0.443 82 D N 0.257 120.637 120.400 -0.033 0.000 2.104 82 D HA -0.145 4.495 4.640 -0.001 0.000 0.194 82 D C 1.899 178.164 176.300 -0.059 0.000 0.994 82 D CA 1.456 55.433 54.000 -0.038 0.000 0.830 82 D CB -0.372 40.378 40.800 -0.084 0.000 0.959 82 D HN 0.553 nan 8.370 nan 0.000 0.452 83 I N 0.409 120.927 120.570 -0.087 0.000 2.252 83 I HA -0.263 3.907 4.170 -0.001 0.000 0.245 83 I C 2.469 178.613 176.117 0.045 0.000 1.102 83 I CA 0.873 62.145 61.300 -0.047 0.000 1.385 83 I CB -0.202 37.758 38.000 -0.066 0.000 1.064 83 I HN -0.091 nan 8.210 nan 0.000 0.414 84 Q N 0.901 120.726 119.800 0.041 0.000 2.084 84 Q HA -0.243 4.096 4.340 -0.001 0.000 0.202 84 Q C 2.079 178.150 176.000 0.118 0.000 0.978 84 Q CA 1.756 57.615 55.803 0.094 0.000 0.844 84 Q CB -0.156 28.616 28.738 0.057 0.000 0.898 84 Q HN 0.464 nan 8.270 nan 0.000 0.426 85 E N -0.866 119.376 120.200 0.070 0.000 2.072 85 E HA -0.172 4.177 4.350 -0.001 0.000 0.191 85 E C 1.817 178.458 176.600 0.069 0.000 0.985 85 E CA 1.073 57.510 56.400 0.061 0.000 0.801 85 E CB -0.032 29.691 29.700 0.039 0.000 0.750 85 E HN 0.379 nan 8.360 nan 0.000 0.452 86 M N -0.357 119.283 119.600 0.066 0.000 2.175 86 M HA -0.159 4.320 4.480 -0.001 0.000 0.264 86 M C 2.178 178.569 176.300 0.151 0.000 1.063 86 M CA 1.182 56.524 55.300 0.071 0.000 1.119 86 M CB -0.341 32.254 32.600 -0.008 0.000 1.377 86 M HN 0.223 nan 8.290 nan 0.000 0.415 87 Y N 1.436 121.781 120.300 0.075 0.000 2.352 87 Y HA -0.170 4.380 4.550 -0.001 0.000 0.292 87 Y C 1.972 177.969 175.900 0.162 0.000 1.136 87 Y CA 1.537 59.703 58.100 0.109 0.000 1.227 87 Y CB -0.188 38.301 38.460 0.048 0.000 0.991 87 Y HN 0.273 nan 8.280 nan 0.000 0.545 88 E N -0.197 120.007 120.200 0.008 0.000 2.106 88 E HA -0.197 4.152 4.350 -0.001 0.000 0.192 88 E C 1.970 178.543 176.600 -0.044 0.000 0.984 88 E CA 1.400 57.781 56.400 -0.031 0.000 0.806 88 E CB -0.069 29.655 29.700 0.040 0.000 0.750 88 E HN 0.614 nan 8.360 nan 0.000 0.458 89 E N 0.047 120.245 120.200 -0.003 0.000 2.152 89 E HA -0.148 4.201 4.350 -0.001 0.000 0.192 89 E C 1.738 178.311 176.600 -0.045 0.000 0.983 89 E CA 0.455 56.852 56.400 -0.005 0.000 0.818 89 E CB -0.099 29.616 29.700 0.025 0.000 0.758 89 E HN 0.186 nan 8.360 nan 0.000 0.467 90 F N 2.282 122.115 119.950 -0.196 0.000 2.126 90 F HA -0.201 4.326 4.527 -0.001 0.000 0.299 90 F C 1.952 177.552 175.800 -0.333 0.000 1.096 90 F CA 1.537 59.371 58.000 -0.278 0.000 1.255 90 F CB 0.166 38.983 39.000 -0.305 0.000 0.997 90 F HN -0.058 nan 8.300 nan 0.000 0.479 91 E N 0.035 120.097 120.200 -0.230 0.000 2.028 91 E HA -0.201 4.148 4.350 -0.001 0.000 0.190 91 E C 2.090 178.712 176.600 0.036 0.000 0.984 91 E CA 1.399 57.697 56.400 -0.170 0.000 0.800 91 E CB -0.343 29.368 29.700 0.018 0.000 0.758 91 E HN 0.562 nan 8.360 nan 0.000 0.448 92 E N 0.697 120.916 120.200 0.032 0.000 2.097 92 E HA -0.217 4.132 4.350 -0.001 0.000 0.196 92 E C 2.153 178.749 176.600 -0.006 0.000 1.000 92 E CA 1.136 57.565 56.400 0.048 0.000 0.804 92 E CB -0.163 29.539 29.700 0.004 0.000 0.740 92 E HN 0.308 nan 8.360 nan 0.000 0.454 93 I N 0.766 121.265 120.570 -0.119 0.000 2.206 93 I HA -0.208 3.962 4.170 -0.001 0.000 0.239 93 I C 2.523 178.506 176.117 -0.223 0.000 1.078 93 I CA 0.407 61.609 61.300 -0.162 0.000 1.367 93 I CB -0.299 37.568 38.000 -0.221 0.000 1.078 93 I HN 0.165 nan 8.210 nan 0.000 0.413 94 L N 0.751 121.709 121.223 -0.442 0.000 2.043 94 L HA -0.264 4.075 4.340 -0.001 0.000 0.212 94 L C 2.599 179.277 176.870 -0.321 0.000 1.075 94 L CA 2.318 56.848 54.840 -0.517 0.000 0.752 94 L CB -0.729 40.806 42.059 -0.873 0.000 0.891 94 L HN 0.126 nan 8.230 nan 0.000 0.432 95 F N 0.494 120.340 119.950 -0.174 0.000 2.134 95 F HA -0.157 4.369 4.527 -0.001 0.000 0.299 95 F C 2.665 178.415 175.800 -0.082 0.000 1.097 95 F CA 1.370 59.301 58.000 -0.114 0.000 1.264 95 F CB -0.951 37.991 39.000 -0.096 0.000 1.001 95 F HN 0.180 nan 8.300 nan 0.000 0.479 96 A N 0.059 122.942 122.820 0.105 0.000 2.121 96 A HA -0.069 4.251 4.320 -0.001 0.000 0.218 96 A C 1.936 179.543 177.584 0.038 0.000 1.154 96 A CA 1.687 53.756 52.037 0.053 0.000 0.679 96 A CB -1.094 17.920 19.000 0.023 0.000 0.795 96 A HN 0.569 nan 8.150 nan 0.000 0.458 97 I N -5.107 115.484 120.570 0.034 0.000 4.154 97 I HA 0.261 4.430 4.170 -0.001 0.000 0.334 97 I C 1.559 177.759 176.117 0.139 0.000 1.371 97 I CA -0.225 61.125 61.300 0.083 0.000 1.110 97 I CB 0.083 38.160 38.000 0.127 0.000 1.085 97 I HN 0.006 nan 8.210 nan 0.000 0.398 98 L N 3.036 124.295 121.223 0.059 0.000 2.013 98 L HA -0.028 4.311 4.340 -0.001 0.000 0.212 98 L C -0.411 176.502 176.870 0.072 0.000 1.073 98 L CA 2.650 57.512 54.840 0.036 0.000 0.753 98 L CB -1.693 40.307 42.059 -0.098 0.000 0.890 98 L HN 0.134 nan 8.230 nan 0.000 0.432 99 P HA -0.206 nan 4.420 nan 0.000 0.216 99 P C 1.459 178.766 177.300 0.012 0.000 1.154 99 P CA 1.739 64.852 63.100 0.022 0.000 0.865 99 P CB -0.113 31.593 31.700 0.011 0.000 0.789 100 R N -2.201 118.285 120.500 -0.022 0.000 2.152 100 R HA -0.100 4.240 4.340 -0.001 0.000 0.232 100 R C 0.513 176.666 176.300 -0.245 0.000 1.117 100 R CA 0.975 56.975 56.100 -0.167 0.000 0.981 100 R CB -0.511 29.616 30.300 -0.288 0.000 0.870 100 R HN 0.326 nan 8.270 nan 0.000 0.451 101 Y N -0.544 119.784 120.300 0.047 0.000 2.850 101 Y HA 0.405 4.954 4.550 -0.001 0.000 0.360 101 Y C 0.346 176.309 175.900 0.105 0.000 1.174 101 Y CA -0.513 57.644 58.100 0.094 0.000 1.373 101 Y CB 1.174 39.705 38.460 0.118 0.000 1.487 101 Y HN -0.004 nan 8.280 nan 0.000 0.553 102 A N -0.241 122.696 122.820 0.194 0.000 2.515 102 A HA 0.350 4.670 4.320 -0.001 0.000 0.253 102 A C -0.193 177.507 177.584 0.193 0.000 0.863 102 A CA -0.314 51.840 52.037 0.195 0.000 1.124 102 A CB -0.099 18.970 19.000 0.114 0.000 1.214 102 A HN 0.188 nan 8.150 nan 0.000 0.470 103 S N 2.373 118.172 115.700 0.166 0.000 2.457 103 S HA 0.544 5.013 4.470 -0.001 0.000 0.289 103 S C -2.758 171.921 174.600 0.132 0.000 1.163 103 S CA -0.959 57.318 58.200 0.128 0.000 1.078 103 S CB 1.058 64.301 63.200 0.072 0.000 0.987 103 S HN 0.252 nan 8.310 nan 0.000 0.482 104 P HA 0.082 nan 4.420 nan 0.000 0.265 104 P C -0.512 176.801 177.300 0.021 0.000 1.187 104 P CA 0.097 63.207 63.100 0.016 0.000 0.766 104 P CB 0.242 31.939 31.700 -0.006 0.000 0.820 105 I N 3.407 123.978 120.570 0.002 0.000 2.496 105 I HA -0.042 4.127 4.170 -0.001 0.000 0.285 105 I C 1.683 177.817 176.117 0.029 0.000 1.080 105 I CA -0.154 61.194 61.300 0.080 0.000 1.404 105 I CB 0.226 38.303 38.000 0.127 0.000 1.403 105 I HN 0.419 nan 8.210 nan 0.000 0.539 106 N N 4.865 123.592 118.700 0.045 0.000 1.285 106 N HA -0.268 4.471 4.740 -0.001 0.000 0.117 106 N C 1.525 177.033 175.510 -0.002 0.000 0.384 106 N CA 2.405 55.464 53.050 0.015 0.000 0.817 106 N CB -0.845 37.653 38.487 0.019 0.000 0.792 106 N HN 0.881 nan 8.380 nan 0.000 1.363 107 G N -0.778 108.024 108.800 0.004 0.000 3.181 107 G HA2 0.231 4.191 3.960 -0.001 0.000 0.219 107 G HA3 0.231 4.191 3.960 -0.001 0.000 0.219 107 G C 1.432 176.309 174.900 -0.039 0.000 1.182 107 G CA 0.280 45.374 45.100 -0.010 0.000 0.791 107 G HN 0.228 nan 8.290 nan 0.000 0.537 108 V N 0.891 120.755 119.914 -0.083 0.000 2.261 108 V HA -0.198 3.922 4.120 -0.001 0.000 0.246 108 V C 2.750 178.741 176.094 -0.171 0.000 1.047 108 V CA 2.007 64.204 62.300 -0.173 0.000 1.015 108 V CB -0.438 31.190 31.823 -0.324 0.000 0.642 108 V HN 0.356 nan 8.190 nan 0.000 0.446 109 K N 0.001 120.320 120.400 -0.136 0.000 2.127 109 K HA -0.234 4.086 4.320 -0.001 0.000 0.208 109 K C 2.140 178.729 176.600 -0.019 0.000 1.047 109 K CA 1.749 58.005 56.287 -0.052 0.000 0.927 109 K CB -0.271 32.227 32.500 -0.003 0.000 0.716 109 K HN 0.564 nan 8.250 nan 0.000 0.450 110 E N 0.586 120.773 120.200 -0.020 0.000 2.038 110 E HA -0.173 4.177 4.350 -0.001 0.000 0.195 110 E C 2.231 178.833 176.600 0.003 0.000 1.000 110 E CA 1.362 57.760 56.400 -0.003 0.000 0.803 110 E CB -0.641 29.057 29.700 -0.003 0.000 0.750 110 E HN 0.147 nan 8.360 nan 0.000 0.448 111 V N 2.124 122.036 119.914 -0.004 0.000 2.407 111 V HA -0.220 3.899 4.120 -0.001 0.000 0.248 111 V C 2.501 178.620 176.094 0.041 0.000 1.055 111 V CA 1.144 63.456 62.300 0.021 0.000 1.049 111 V CB -0.504 31.337 31.823 0.030 0.000 0.662 111 V HN 0.137 nan 8.190 nan 0.000 0.455 112 I N 1.167 121.739 120.570 0.003 0.000 2.099 112 I HA -0.268 3.902 4.170 -0.001 0.000 0.239 112 I C 2.751 178.907 176.117 0.064 0.000 1.066 112 I CA 2.262 63.582 61.300 0.033 0.000 1.324 112 I CB -1.645 36.365 38.000 0.017 0.000 1.037 112 I HN 0.336 nan 8.210 nan 0.000 0.401 113 A N -0.339 122.508 122.820 0.046 0.000 1.972 113 A HA -0.205 4.115 4.320 -0.001 0.000 0.219 113 A C 2.586 180.194 177.584 0.040 0.000 1.169 113 A CA 2.035 54.097 52.037 0.043 0.000 0.635 113 A CB -0.800 18.220 19.000 0.033 0.000 0.810 113 A HN 0.433 nan 8.150 nan 0.000 0.446 114 S N -0.773 114.950 115.700 0.037 0.000 2.423 114 S HA -0.036 4.434 4.470 -0.001 0.000 0.231 114 S C 1.805 176.428 174.600 0.039 0.000 1.014 114 S CA 1.204 59.423 58.200 0.031 0.000 0.965 114 S CB -0.437 62.779 63.200 0.025 0.000 0.785 114 S HN 0.515 nan 8.310 nan 0.000 0.495 115 L N 0.403 121.662 121.223 0.061 0.000 2.131 115 L HA 0.108 4.447 4.340 -0.001 0.000 0.206 115 L C 2.801 179.709 176.870 0.064 0.000 1.087 115 L CA 0.814 55.697 54.840 0.072 0.000 0.767 115 L CB -0.369 41.765 42.059 0.125 0.000 0.917 115 L HN 0.176 nan 8.230 nan 0.000 0.441 116 R N 0.095 120.635 120.500 0.066 0.000 2.152 116 R HA -0.140 4.200 4.340 -0.001 0.000 0.232 116 R C 2.035 178.359 176.300 0.039 0.000 1.117 116 R CA 1.029 57.162 56.100 0.056 0.000 0.981 116 R CB -0.129 30.203 30.300 0.054 0.000 0.870 116 R HN 0.486 nan 8.270 nan 0.000 0.451 117 E N 0.384 120.603 120.200 0.033 0.000 2.107 117 E HA -0.127 4.222 4.350 -0.001 0.000 0.191 117 E C 1.321 177.931 176.600 0.017 0.000 0.982 117 E CA 0.741 57.155 56.400 0.023 0.000 0.809 117 E CB 0.052 29.764 29.700 0.019 0.000 0.756 117 E HN 0.247 nan 8.360 nan 0.000 0.459 118 R N 0.298 120.808 120.500 0.018 0.000 2.391 118 R HA 0.072 4.411 4.340 -0.001 0.000 0.225 118 R C 0.668 176.975 176.300 0.010 0.000 1.079 118 R CA 0.380 56.485 56.100 0.009 0.000 1.147 118 R CB -0.059 30.243 30.300 0.004 0.000 1.103 118 R HN 0.161 nan 8.270 nan 0.000 0.499 119 G N 1.693 110.504 108.800 0.018 0.000 2.323 119 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.292 119 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.292 119 G C 0.017 174.932 174.900 0.025 0.000 1.040 119 G CA 0.019 45.130 45.100 0.020 0.000 0.942 119 G HN 0.342 nan 8.290 nan 0.000 0.506 120 I N 0.928 121.521 120.570 0.038 0.000 2.354 120 I HA 0.298 4.468 4.170 -0.001 0.000 0.292 120 I C 0.530 176.692 176.117 0.074 0.000 0.989 120 I CA -1.087 60.243 61.300 0.050 0.000 1.188 120 I CB 1.252 39.283 38.000 0.052 0.000 1.342 120 I HN -0.003 nan 8.210 nan 0.000 0.457 121 K N 6.951 127.396 120.400 0.075 0.000 2.270 121 K HA 0.448 4.767 4.320 -0.001 0.000 0.276 121 K C -0.636 176.042 176.600 0.131 0.000 1.023 121 K CA -0.388 55.956 56.287 0.095 0.000 0.955 121 K CB 1.437 33.988 32.500 0.085 0.000 0.975 121 K HN 0.374 nan 8.250 nan 0.000 0.471 122 I N 1.827 122.496 120.570 0.165 0.000 2.362 122 I HA 0.341 4.511 4.170 -0.001 0.000 0.289 122 I C 0.570 176.832 176.117 0.242 0.000 0.994 122 I CA -0.389 61.053 61.300 0.236 0.000 1.158 122 I CB 0.908 39.066 38.000 0.264 0.000 1.315 122 I HN 0.754 nan 8.210 nan 0.000 0.451 123 G N 3.910 112.861 108.800 0.253 0.000 2.600 123 G HA2 0.768 4.728 3.960 -0.001 0.000 0.303 123 G HA3 0.768 4.728 3.960 -0.001 0.000 0.303 123 G C -1.038 174.030 174.900 0.280 0.000 1.253 123 G CA -0.508 44.762 45.100 0.283 0.000 0.974 123 G HN 0.651 nan 8.290 nan 0.000 0.483 124 S N -1.199 114.675 115.700 0.290 0.000 2.537 124 S HA 0.802 5.271 4.470 -0.001 0.000 0.270 124 S C -0.526 174.265 174.600 0.319 0.000 1.142 124 S CA -0.321 58.067 58.200 0.312 0.000 0.870 124 S CB 1.728 65.166 63.200 0.396 0.000 1.112 124 S HN 1.403 nan 8.310 nan 0.000 0.466 125 T N -0.666 114.073 114.554 0.307 0.000 2.908 125 T HA 0.909 5.258 4.350 -0.001 0.000 0.290 125 T C -0.029 174.859 174.700 0.313 0.000 1.034 125 T CA -0.341 61.910 62.100 0.251 0.000 1.010 125 T CB 1.481 70.440 68.868 0.152 0.000 1.068 125 T HN 1.389 nan 8.240 nan 0.000 0.481 126 T N -2.280 112.408 114.554 0.224 0.000 2.804 126 T HA 0.729 5.078 4.350 -0.001 0.000 0.290 126 T C 0.834 175.592 174.700 0.098 0.000 1.099 126 T CA -0.290 61.929 62.100 0.199 0.000 1.011 126 T CB 1.378 70.361 68.868 0.191 0.000 1.291 126 T HN 0.924 nan 8.240 nan 0.000 0.523 127 G N -1.156 107.660 108.800 0.026 0.000 2.848 127 G HA2 0.281 4.240 3.960 -0.001 0.000 0.213 127 G HA3 0.281 4.240 3.960 -0.001 0.000 0.213 127 G C -0.373 174.536 174.900 0.014 0.000 1.101 127 G CA -0.257 44.835 45.100 -0.014 0.000 0.778 127 G HN 0.591 nan 8.290 nan 0.000 0.536 128 Y N 2.316 122.665 120.300 0.082 0.000 2.326 128 Y HA 0.361 4.910 4.550 -0.001 0.000 0.333 128 Y C 1.581 177.511 175.900 0.050 0.000 1.240 128 Y CA -0.763 57.373 58.100 0.060 0.000 1.365 128 Y CB 0.656 39.118 38.460 0.003 0.000 1.289 128 Y HN 0.034 nan 8.280 nan 0.000 0.548 129 T N -0.948 113.766 114.554 0.266 0.000 2.726 129 T HA 0.166 4.515 4.350 -0.001 0.000 0.294 129 T C 1.408 176.185 174.700 0.129 0.000 1.013 129 T CA -0.535 61.674 62.100 0.181 0.000 0.996 129 T CB 0.760 69.760 68.868 0.219 0.000 1.016 129 T HN 0.773 nan 8.240 nan 0.000 0.529 130 R N 0.149 120.708 120.500 0.098 0.000 2.073 130 R HA -0.142 4.198 4.340 -0.001 0.000 0.234 130 R C 2.427 178.763 176.300 0.059 0.000 1.134 130 R CA 1.949 58.083 56.100 0.055 0.000 0.952 130 R CB -0.420 29.911 30.300 0.051 0.000 0.850 130 R HN 0.938 nan 8.270 nan 0.000 0.433 131 E N 0.155 120.424 120.200 0.116 0.000 2.038 131 E HA -0.242 4.108 4.350 -0.001 0.000 0.195 131 E C 2.060 178.779 176.600 0.198 0.000 1.000 131 E CA 1.819 58.313 56.400 0.157 0.000 0.803 131 E CB -0.051 29.792 29.700 0.239 0.000 0.750 131 E HN 0.378 nan 8.360 nan 0.000 0.448 132 M N -0.367 119.338 119.600 0.176 0.000 2.117 132 M HA -0.179 4.300 4.480 -0.001 0.000 0.262 132 M C 2.331 178.522 176.300 -0.182 0.000 1.065 132 M CA 1.096 56.376 55.300 -0.034 0.000 1.114 132 M CB -0.135 32.341 32.600 -0.207 0.000 1.361 132 M HN 0.214 nan 8.290 nan 0.000 0.408 133 M N 0.241 119.756 119.600 -0.141 0.000 2.213 133 M HA -0.174 4.305 4.480 -0.001 0.000 0.263 133 M C 1.409 177.589 176.300 -0.201 0.000 1.062 133 M CA 1.520 56.681 55.300 -0.231 0.000 1.105 133 M CB -1.247 31.238 32.600 -0.192 0.000 1.385 133 M HN 0.198 nan 8.290 nan 0.000 0.417 134 D N 0.470 120.811 120.400 -0.098 0.000 2.116 134 D HA -0.156 4.484 4.640 -0.001 0.000 0.193 134 D C 2.103 178.357 176.300 -0.076 0.000 0.998 134 D CA 1.326 55.284 54.000 -0.070 0.000 0.836 134 D CB -0.214 40.572 40.800 -0.023 0.000 0.951 134 D HN 0.378 nan 8.370 nan 0.000 0.449 135 I N 0.612 121.144 120.570 -0.063 0.000 2.142 135 I HA -0.228 3.941 4.170 -0.001 0.000 0.240 135 I C 2.525 178.583 176.117 -0.098 0.000 1.078 135 I CA 0.694 61.961 61.300 -0.054 0.000 1.343 135 I CB -0.346 37.647 38.000 -0.013 0.000 1.046 135 I HN -0.109 nan 8.210 nan 0.000 0.405 136 V N 1.243 121.044 119.914 -0.189 0.000 2.332 136 V HA -0.298 3.821 4.120 -0.001 0.000 0.248 136 V C 2.731 178.711 176.094 -0.189 0.000 1.055 136 V CA 2.053 64.231 62.300 -0.203 0.000 1.038 136 V CB -1.173 30.440 31.823 -0.350 0.000 0.651 136 V HN 0.503 nan 8.190 nan 0.000 0.450 137 A N -0.211 122.436 122.820 -0.287 0.000 1.898 137 A HA -0.244 4.075 4.320 -0.001 0.000 0.216 137 A C 2.358 179.917 177.584 -0.041 0.000 1.181 137 A CA 2.102 54.004 52.037 -0.225 0.000 0.620 137 A CB -0.469 18.381 19.000 -0.250 0.000 0.819 137 A HN 0.537 nan 8.150 nan 0.000 0.442 138 K N -0.540 119.835 120.400 -0.042 0.000 2.057 138 K HA -0.216 4.103 4.320 -0.001 0.000 0.207 138 K C 2.048 178.664 176.600 0.025 0.000 1.049 138 K CA 1.770 58.055 56.287 -0.003 0.000 0.931 138 K CB -0.104 32.389 32.500 -0.012 0.000 0.714 138 K HN 0.373 nan 8.250 nan 0.000 0.440 139 E N 0.490 120.705 120.200 0.026 0.000 2.072 139 E HA -0.058 4.292 4.350 -0.001 0.000 0.190 139 E C 1.651 178.311 176.600 0.100 0.000 0.982 139 E CA 1.467 57.897 56.400 0.050 0.000 0.803 139 E CB -0.262 29.462 29.700 0.039 0.000 0.755 139 E HN 0.369 nan 8.360 nan 0.000 0.453 140 A N 0.921 123.834 122.820 0.155 0.000 1.908 140 A HA -0.096 4.224 4.320 -0.001 0.000 0.218 140 A C 2.438 180.166 177.584 0.241 0.000 1.181 140 A CA 2.194 54.400 52.037 0.282 0.000 0.627 140 A CB -1.048 18.283 19.000 0.551 0.000 0.818 140 A HN 0.373 nan 8.150 nan 0.000 0.445 141 A N -0.438 122.486 122.820 0.174 0.000 1.972 141 A HA -0.010 4.309 4.320 -0.001 0.000 0.219 141 A C 2.087 179.725 177.584 0.089 0.000 1.169 141 A CA 1.405 53.511 52.037 0.116 0.000 0.635 141 A CB -0.533 18.512 19.000 0.074 0.000 0.810 141 A HN 0.488 nan 8.150 nan 0.000 0.446 142 L N -1.091 120.181 121.223 0.080 0.000 2.217 142 L HA -0.141 4.199 4.340 -0.001 0.000 0.211 142 L C 1.994 178.903 176.870 0.065 0.000 1.107 142 L CA 0.928 55.804 54.840 0.060 0.000 0.783 142 L CB -0.277 41.809 42.059 0.046 0.000 0.919 142 L HN 0.487 nan 8.230 nan 0.000 0.442 143 Q N -0.507 119.347 119.800 0.089 0.000 2.222 143 Q HA 0.187 4.526 4.340 -0.001 0.000 0.206 143 Q C 1.121 177.179 176.000 0.097 0.000 0.877 143 Q CA 0.468 56.321 55.803 0.084 0.000 0.958 143 Q CB 0.887 29.677 28.738 0.086 0.000 1.075 143 Q HN 0.517 nan 8.270 nan 0.000 0.483 144 G N 0.869 109.731 108.800 0.104 0.000 2.176 144 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.232 144 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.232 144 G C -0.572 174.427 174.900 0.164 0.000 0.986 144 G CA -0.269 44.895 45.100 0.106 0.000 0.643 144 G HN 0.399 nan 8.290 nan 0.000 0.522 145 Y N 1.081 121.406 120.300 0.042 0.000 2.341 145 Y HA 0.686 5.236 4.550 -0.001 0.000 0.338 145 Y C -0.212 175.745 175.900 0.096 0.000 0.965 145 Y CA -1.305 56.808 58.100 0.022 0.000 1.108 145 Y CB 1.524 39.966 38.460 -0.030 0.000 1.180 145 Y HN 0.138 nan 8.280 nan 0.000 0.458 146 K N 8.893 128.984 120.400 -0.514 0.000 2.729 146 K HA 0.334 4.653 4.320 -0.001 0.000 0.269 146 K C -3.190 173.177 176.600 -0.388 0.000 1.065 146 K CA -1.471 54.602 56.287 -0.356 0.000 1.000 146 K CB 1.297 33.748 32.500 -0.083 0.000 1.283 146 K HN 0.463 nan 8.250 nan 0.000 0.491 147 P HA 0.137 nan 4.420 nan 0.000 0.274 147 P C -0.214 177.105 177.300 0.032 0.000 1.246 147 P CA -0.162 62.839 63.100 -0.165 0.000 0.795 147 P CB 0.914 32.565 31.700 -0.082 0.000 1.006 148 D N -0.536 119.929 120.400 0.108 0.000 2.178 148 D HA -0.062 4.577 4.640 -0.001 0.000 0.201 148 D C 0.364 176.839 176.300 0.292 0.000 0.980 148 D CA 1.709 55.807 54.000 0.164 0.000 0.842 148 D CB -0.109 40.786 40.800 0.158 0.000 0.948 148 D HN 0.304 nan 8.370 nan 0.000 0.472 149 F N -0.272 119.743 119.950 0.108 0.000 2.654 149 F HA 0.405 4.932 4.527 0.000 0.000 0.308 149 F C -1.969 173.943 175.800 0.187 0.000 1.108 149 F CA -1.426 56.651 58.000 0.128 0.000 0.957 149 F CB 1.365 40.436 39.000 0.117 0.000 1.309 149 F HN -0.232 nan 8.300 nan 0.000 0.446 150 L N 3.688 124.555 121.223 -0.594 0.000 2.455 150 L HA 0.933 5.272 4.340 -0.001 0.000 0.264 150 L C -2.013 174.544 176.870 -0.522 0.000 0.968 150 L CA -0.853 53.830 54.840 -0.263 0.000 0.827 150 L CB 1.761 43.833 42.059 0.021 0.000 1.317 150 L HN 0.357 nan 8.230 nan 0.000 0.407 151 V N 1.500 121.321 119.914 -0.154 0.000 2.735 151 V HA 0.881 5.000 4.120 -0.001 0.000 0.310 151 V C 0.247 176.365 176.094 0.039 0.000 1.061 151 V CA 0.216 62.479 62.300 -0.062 0.000 0.913 151 V CB 1.961 33.847 31.823 0.104 0.000 1.005 151 V HN 1.087 nan 8.190 nan 0.000 0.428 152 T N 0.878 115.456 114.554 0.040 0.000 2.926 152 T HA 0.538 4.887 4.350 -0.001 0.000 0.289 152 T C -2.389 172.363 174.700 0.086 0.000 1.054 152 T CA -2.248 59.893 62.100 0.068 0.000 1.015 152 T CB 2.300 71.199 68.868 0.052 0.000 1.167 152 T HN 0.350 nan 8.240 nan 0.000 0.526 153 P HA 0.005 nan 4.420 nan 0.000 0.223 153 P C 0.831 178.179 177.300 0.080 0.000 1.144 153 P CA 0.727 63.881 63.100 0.091 0.000 0.783 153 P CB 0.031 31.775 31.700 0.074 0.000 0.771 154 D N -0.793 119.649 120.400 0.072 0.000 2.269 154 D HA -0.101 4.538 4.640 -0.001 0.000 0.208 154 D C 0.983 177.319 176.300 0.060 0.000 0.963 154 D CA 0.990 55.026 54.000 0.061 0.000 0.864 154 D CB -0.214 40.623 40.800 0.061 0.000 0.936 154 D HN 0.216 nan 8.370 nan 0.000 0.505 155 D N 0.173 120.617 120.400 0.074 0.000 2.347 155 D HA -0.022 4.617 4.640 -0.001 0.000 0.213 155 D C 1.074 177.427 176.300 0.088 0.000 0.985 155 D CA 0.302 54.353 54.000 0.084 0.000 0.879 155 D CB 0.816 41.679 40.800 0.106 0.000 0.919 155 D HN 0.168 nan 8.370 nan 0.000 0.526 156 V N -3.263 116.707 119.914 0.094 0.000 3.156 156 V HA 0.432 4.552 4.120 -0.001 0.000 0.311 156 V C -2.105 174.020 176.094 0.051 0.000 1.208 156 V CA -1.653 60.700 62.300 0.089 0.000 1.063 156 V CB 1.196 33.143 31.823 0.206 0.000 1.098 156 V HN -0.392 nan 8.190 nan 0.000 0.452 157 P HA 0.263 nan 4.420 nan 0.000 0.222 157 P C 0.154 177.472 177.300 0.029 0.000 1.147 157 P CA 1.895 64.951 63.100 -0.074 0.000 0.790 157 P CB 0.109 31.622 31.700 -0.312 0.000 0.780 158 A N -2.020 120.923 122.820 0.205 0.000 2.597 158 A HA 0.590 4.910 4.320 -0.001 0.000 0.292 158 A C 0.066 177.758 177.584 0.181 0.000 1.057 158 A CA -0.237 51.867 52.037 0.112 0.000 0.674 158 A CB 0.452 19.358 19.000 -0.157 0.000 1.278 158 A HN 0.096 nan 8.150 nan 0.000 0.416 159 G N -0.125 108.752 108.800 0.129 0.000 2.531 159 G HA2 0.529 4.489 3.960 -0.001 0.000 0.253 159 G HA3 0.529 4.489 3.960 -0.001 0.000 0.253 159 G C 0.040 174.995 174.900 0.092 0.000 1.439 159 G CA -0.862 44.299 45.100 0.101 0.000 1.056 159 G HN 0.914 nan 8.290 nan 0.000 0.555 160 R N 0.679 121.185 120.500 0.011 0.000 2.756 160 R HA 0.078 4.418 4.340 -0.001 0.000 0.264 160 R C -1.475 174.760 176.300 -0.109 0.000 1.026 160 R CA -0.578 55.476 56.100 -0.076 0.000 1.121 160 R CB 0.556 30.808 30.300 -0.079 0.000 0.999 160 R HN 0.336 nan 8.270 nan 0.000 0.449 161 P HA -0.071 nan 4.420 nan 0.000 0.249 161 P C -0.614 176.390 177.300 -0.493 0.000 1.229 161 P CA 0.415 63.301 63.100 -0.356 0.000 0.788 161 P CB 0.242 31.711 31.700 -0.385 0.000 1.072 162 Y N 2.388 122.422 120.300 -0.443 0.000 2.597 162 Y HA 0.040 4.590 4.550 -0.001 0.000 0.336 162 Y C -0.557 174.831 175.900 -0.854 0.000 1.216 162 Y CA -1.639 55.950 58.100 -0.852 0.000 1.463 162 Y CB -0.197 37.572 38.460 -1.151 0.000 1.303 162 Y HN 0.023 nan 8.280 nan 0.000 0.576 163 P HA -0.065 nan 4.420 nan 0.000 0.253 163 P C 0.441 177.340 177.300 -0.670 0.000 1.260 163 P CA 0.627 63.287 63.100 -0.734 0.000 0.800 163 P CB -0.068 31.165 31.700 -0.778 0.000 1.162 164 W N 0.437 121.557 121.300 -0.301 0.000 2.317 164 W HA -0.154 4.506 4.660 -0.001 0.000 0.318 164 W C 2.515 178.995 176.519 -0.065 0.000 1.227 164 W CA 0.233 57.469 57.345 -0.182 0.000 1.269 164 W CB -1.352 28.080 29.460 -0.047 0.000 1.155 164 W HN -0.143 nan 8.180 nan 0.000 0.484 165 M N -0.370 119.343 119.600 0.188 0.000 2.144 165 M HA -0.242 4.237 4.480 -0.001 0.000 0.260 165 M C 2.058 178.464 176.300 0.176 0.000 1.067 165 M CA 1.510 56.914 55.300 0.173 0.000 1.095 165 M CB -0.948 31.728 32.600 0.127 0.000 1.365 165 M HN 0.140 nan 8.290 nan 0.000 0.406 166 C N -0.953 118.401 119.300 0.090 0.000 2.440 166 C HA -0.140 4.319 4.460 -0.001 0.000 0.278 166 C C 2.639 177.800 174.990 0.284 0.000 1.295 166 C CA 0.355 59.453 59.018 0.133 0.000 1.738 166 C CB -1.014 26.750 27.740 0.040 0.000 1.987 166 C HN 0.470 nan 8.230 nan 0.000 0.492 167 Y N 1.500 121.912 120.300 0.187 0.000 2.200 167 Y HA -0.108 4.441 4.550 -0.000 0.000 0.290 167 Y C 2.414 178.409 175.900 0.159 0.000 1.137 167 Y CA 1.334 59.537 58.100 0.172 0.000 1.163 167 Y CB -1.051 37.535 38.460 0.209 0.000 0.988 167 Y HN 0.284 nan 8.280 nan 0.000 0.518 168 K N 0.676 121.287 120.400 0.352 0.000 2.032 168 K HA -0.157 4.162 4.320 -0.001 0.000 0.209 168 K C 1.842 178.610 176.600 0.281 0.000 1.048 168 K CA 1.544 58.004 56.287 0.289 0.000 0.927 168 K CB -0.273 32.417 32.500 0.317 0.000 0.712 168 K HN 0.158 nan 8.250 nan 0.000 0.441 169 N N 0.161 119.061 118.700 0.333 0.000 2.069 169 N HA -0.192 4.548 4.740 -0.001 0.000 0.191 169 N C 1.698 177.320 175.510 0.188 0.000 1.031 169 N CA 1.579 54.827 53.050 0.330 0.000 0.852 169 N CB -0.324 38.349 38.487 0.311 0.000 1.018 169 N HN 0.350 nan 8.380 nan 0.000 0.423 170 A N 1.478 124.416 122.820 0.197 0.000 1.908 170 A HA -0.147 4.172 4.320 -0.001 0.000 0.218 170 A C 2.357 180.004 177.584 0.104 0.000 1.181 170 A CA 1.339 53.470 52.037 0.157 0.000 0.627 170 A CB -0.484 18.624 19.000 0.181 0.000 0.818 170 A HN 0.216 nan 8.150 nan 0.000 0.445 171 M N -1.551 118.100 119.600 0.085 0.000 2.066 171 M HA -0.180 4.300 4.480 -0.001 0.000 0.259 171 M C 2.263 178.535 176.300 -0.046 0.000 1.074 171 M CA 2.030 57.344 55.300 0.025 0.000 1.114 171 M CB -0.487 32.131 32.600 0.029 0.000 1.306 171 M HN 0.323 nan 8.290 nan 0.000 0.411 172 E N 0.643 120.749 120.200 -0.157 0.000 2.118 172 E HA -0.097 4.253 4.350 -0.001 0.000 0.195 172 E C 1.746 178.202 176.600 -0.239 0.000 0.992 172 E CA 1.163 57.346 56.400 -0.361 0.000 0.804 172 E CB -0.311 28.764 29.700 -1.042 0.000 0.741 172 E HN 0.441 nan 8.360 nan 0.000 0.458 173 L N -1.054 120.099 121.223 -0.117 0.000 2.599 173 L HA 0.157 4.497 4.340 -0.001 0.000 0.230 173 L C 1.102 177.987 176.870 0.025 0.000 1.141 173 L CA 0.281 55.111 54.840 -0.016 0.000 0.877 173 L CB -0.302 41.792 42.059 0.060 0.000 1.009 173 L HN 0.279 nan 8.230 nan 0.000 0.447 174 G N 1.155 109.975 108.800 0.035 0.000 2.356 174 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.296 174 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.296 174 G C -0.124 174.857 174.900 0.135 0.000 1.022 174 G CA 0.264 45.420 45.100 0.093 0.000 0.961 174 G HN 0.161 nan 8.290 nan 0.000 0.510 175 V N 0.395 120.394 119.914 0.141 0.000 2.628 175 V HA 0.918 5.037 4.120 -0.001 0.000 0.306 175 V C -0.082 176.112 176.094 0.167 0.000 1.045 175 V CA -0.407 61.943 62.300 0.083 0.000 0.905 175 V CB 1.750 33.619 31.823 0.078 0.000 0.997 175 V HN 0.965 nan 8.190 nan 0.000 0.436 176 Y N 2.678 122.974 120.300 -0.007 0.000 2.638 176 Y HA 0.738 5.288 4.550 -0.001 0.000 0.334 176 Y C -3.327 172.401 175.900 -0.286 0.000 1.182 176 Y CA -2.342 55.702 58.100 -0.094 0.000 1.102 176 Y CB 0.602 39.009 38.460 -0.088 0.000 1.343 176 Y HN 0.437 nan 8.280 nan 0.000 0.463 177 P HA 0.214 nan 4.420 nan 0.000 0.286 177 P C 0.905 178.193 177.300 -0.020 0.000 1.293 177 P CA -0.601 62.459 63.100 -0.067 0.000 0.770 177 P CB 0.600 32.229 31.700 -0.119 0.000 1.206 178 M N 0.533 120.144 119.600 0.019 0.000 2.213 178 M HA -0.118 4.362 4.480 -0.001 0.000 0.263 178 M C 1.180 177.513 176.300 0.055 0.000 1.062 178 M CA 1.699 57.038 55.300 0.064 0.000 1.105 178 M CB -1.892 30.760 32.600 0.087 0.000 1.385 178 M HN 0.415 nan 8.290 nan 0.000 0.417 179 N N -0.459 118.248 118.700 0.012 0.000 2.567 179 N HA -0.136 4.604 4.740 -0.001 0.000 0.195 179 N C 0.826 176.546 175.510 0.349 0.000 1.242 179 N CA 0.743 53.789 53.050 -0.007 0.000 0.884 179 N CB -1.159 37.234 38.487 -0.157 0.000 1.007 179 N HN 0.526 nan 8.380 nan 0.000 0.450 180 H N -1.005 118.138 119.070 0.121 0.000 2.520 180 H HA 0.338 4.894 4.556 -0.001 0.000 0.284 180 H C -0.084 175.323 175.328 0.132 0.000 1.037 180 H CA -0.286 55.840 56.048 0.130 0.000 1.168 180 H CB 0.447 30.228 29.762 0.031 0.000 1.497 180 H HN 0.180 nan 8.280 nan 0.000 0.547 181 M N 1.064 120.827 119.600 0.271 0.000 2.591 181 M HA 0.411 4.890 4.480 -0.001 0.000 0.306 181 M C -1.073 175.365 176.300 0.229 0.000 1.190 181 M CA -0.680 54.733 55.300 0.189 0.000 0.889 181 M CB 3.368 36.051 32.600 0.138 0.000 1.728 181 M HN -0.041 nan 8.290 nan 0.000 0.458 182 I N 1.792 122.444 120.570 0.136 0.000 2.465 182 I HA 0.392 4.562 4.170 -0.001 0.000 0.291 182 I C -0.388 175.725 176.117 -0.008 0.000 1.014 182 I CA -0.903 60.479 61.300 0.136 0.000 1.093 182 I CB 1.848 39.890 38.000 0.070 0.000 1.267 182 I HN 0.415 nan 8.210 nan 0.000 0.431 183 K N 6.192 126.604 120.400 0.019 0.000 2.263 183 K HA 0.449 4.768 4.320 -0.001 0.000 0.272 183 K C -1.286 175.257 176.600 -0.095 0.000 1.033 183 K CA -0.468 55.786 56.287 -0.056 0.000 0.884 183 K CB 1.440 33.927 32.500 -0.022 0.000 1.107 183 K HN 0.350 nan 8.250 nan 0.000 0.460 184 V N 3.457 123.258 119.914 -0.188 0.000 2.347 184 V HA 0.610 4.729 4.120 -0.001 0.000 0.280 184 V C 0.677 176.735 176.094 -0.060 0.000 1.021 184 V CA -0.701 61.516 62.300 -0.138 0.000 0.847 184 V CB 1.213 32.923 31.823 -0.189 0.000 0.990 184 V HN 0.862 nan 8.190 nan 0.000 0.444 185 G N 2.702 111.433 108.800 -0.114 0.000 2.798 185 G HA2 0.627 4.586 3.960 -0.001 0.000 0.286 185 G HA3 0.627 4.586 3.960 -0.001 0.000 0.286 185 G C -0.381 174.408 174.900 -0.184 0.000 1.389 185 G CA 0.008 45.045 45.100 -0.105 0.000 0.894 185 G HN 0.604 nan 8.290 nan 0.000 0.488 186 D N -1.691 118.666 120.400 -0.072 0.000 2.525 186 D HA 0.093 4.733 4.640 -0.001 0.000 0.231 186 D C 0.586 177.052 176.300 0.278 0.000 1.216 186 D CA 0.401 54.447 54.000 0.077 0.000 0.813 186 D CB 0.675 41.532 40.800 0.095 0.000 1.108 186 D HN 0.546 nan 8.370 nan 0.000 0.524 187 T N -3.241 111.405 114.554 0.154 0.000 2.907 187 T HA 0.406 4.755 4.350 -0.001 0.000 0.290 187 T C 1.286 176.083 174.700 0.162 0.000 1.066 187 T CA -0.521 61.684 62.100 0.175 0.000 1.012 187 T CB 1.882 70.775 68.868 0.041 0.000 1.184 187 T HN -0.246 nan 8.240 nan 0.000 0.522 188 V N 1.568 121.544 119.914 0.103 0.000 2.343 188 V HA -0.149 3.971 4.120 -0.001 0.000 0.247 188 V C 3.114 179.186 176.094 -0.036 0.000 1.051 188 V CA 2.586 64.915 62.300 0.047 0.000 1.036 188 V CB -1.038 30.774 31.823 -0.018 0.000 0.654 188 V HN 1.100 nan 8.190 nan 0.000 0.451 189 S N -0.753 114.906 115.700 -0.068 0.000 2.442 189 S HA -0.232 4.238 4.470 -0.001 0.000 0.236 189 S C 1.638 176.179 174.600 -0.098 0.000 1.007 189 S CA 1.547 59.683 58.200 -0.106 0.000 0.965 189 S CB -0.444 62.685 63.200 -0.118 0.000 0.773 189 S HN 0.618 nan 8.310 nan 0.000 0.504 190 D N 1.054 121.411 120.400 -0.071 0.000 2.149 190 D HA 0.029 4.668 4.640 -0.001 0.000 0.201 190 D C 1.930 178.160 176.300 -0.116 0.000 0.972 190 D CA 1.012 54.963 54.000 -0.080 0.000 0.835 190 D CB -0.097 40.659 40.800 -0.073 0.000 0.966 190 D HN 0.380 nan 8.370 nan 0.000 0.476 191 M N 0.631 120.157 119.600 -0.123 0.000 2.200 191 M HA -0.061 4.418 4.480 -0.001 0.000 0.265 191 M C 1.930 178.142 176.300 -0.145 0.000 1.066 191 M CA 1.065 56.278 55.300 -0.144 0.000 1.127 191 M CB -0.706 31.827 32.600 -0.112 0.000 1.379 191 M HN -0.055 nan 8.290 nan 0.000 0.420 192 K N 0.032 120.346 120.400 -0.143 0.000 2.217 192 K HA -0.142 4.177 4.320 -0.001 0.000 0.202 192 K C 1.956 178.438 176.600 -0.197 0.000 1.051 192 K CA 0.897 57.080 56.287 -0.173 0.000 0.952 192 K CB -0.069 32.321 32.500 -0.184 0.000 0.736 192 K HN 0.437 nan 8.250 nan 0.000 0.453 193 E N 0.634 120.726 120.200 -0.180 0.000 2.072 193 E HA -0.128 4.221 4.350 -0.001 0.000 0.190 193 E C 2.087 178.593 176.600 -0.157 0.000 0.982 193 E CA 1.074 57.360 56.400 -0.189 0.000 0.803 193 E CB -0.071 29.544 29.700 -0.143 0.000 0.755 193 E HN 0.333 nan 8.360 nan 0.000 0.453 194 G N 1.165 109.892 108.800 -0.122 0.000 2.421 194 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.216 194 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.216 194 G C 1.705 176.547 174.900 -0.096 0.000 1.171 194 G CA 0.387 45.435 45.100 -0.086 0.000 0.775 194 G HN 0.088 nan 8.290 nan 0.000 0.543 195 R N 0.578 120.995 120.500 -0.138 0.000 2.092 195 R HA 0.023 4.362 4.340 -0.001 0.000 0.231 195 R C 2.240 178.464 176.300 -0.126 0.000 1.119 195 R CA 0.766 56.778 56.100 -0.147 0.000 0.970 195 R CB -0.914 29.272 30.300 -0.190 0.000 0.864 195 R HN 0.278 nan 8.270 nan 0.000 0.440 196 N N 0.971 119.576 118.700 -0.158 0.000 2.289 196 N HA -0.087 4.652 4.740 -0.001 0.000 0.184 196 N C 1.282 176.717 175.510 -0.124 0.000 1.016 196 N CA 1.293 54.238 53.050 -0.174 0.000 0.872 196 N CB -0.054 38.265 38.487 -0.280 0.000 0.973 196 N HN 0.209 nan 8.380 nan 0.000 0.433 197 A N -0.365 122.394 122.820 -0.101 0.000 2.238 197 A HA 0.418 4.738 4.320 -0.001 0.000 0.210 197 A C 1.322 178.976 177.584 0.116 0.000 1.179 197 A CA 0.608 52.660 52.037 0.025 0.000 0.827 197 A CB -0.273 18.712 19.000 -0.026 0.000 0.856 197 A HN 0.247 nan 8.150 nan 0.000 0.488 198 G N 0.029 108.835 108.800 0.009 0.000 2.225 198 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.264 198 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.264 198 G C 0.105 174.943 174.900 -0.102 0.000 1.060 198 G CA 0.657 45.734 45.100 -0.038 0.000 0.833 198 G HN 1.041 nan 8.290 nan 0.000 0.498 199 M N -2.453 117.095 119.600 -0.086 0.000 2.821 199 M HA 0.728 5.207 4.480 -0.001 0.000 0.304 199 M C -0.290 175.944 176.300 -0.110 0.000 1.233 199 M CA -1.516 53.709 55.300 -0.125 0.000 0.851 199 M CB 1.084 33.694 32.600 0.016 0.000 1.723 199 M HN 0.036 nan 8.290 nan 0.000 0.493 200 W N 1.370 122.749 121.300 0.131 0.000 2.469 200 W HA 0.316 4.975 4.660 -0.001 0.000 0.321 200 W C -0.303 176.351 176.519 0.225 0.000 1.415 200 W CA 0.025 57.486 57.345 0.194 0.000 1.308 200 W CB 0.401 29.920 29.460 0.098 0.000 1.368 200 W HN 0.476 nan 8.180 nan 0.000 0.546 201 T N 3.554 118.433 114.554 0.541 0.000 2.749 201 T HA 0.492 4.841 4.350 -0.001 0.000 0.287 201 T C -0.421 174.365 174.700 0.143 0.000 0.970 201 T CA -0.638 61.563 62.100 0.169 0.000 0.980 201 T CB 0.989 69.819 68.868 -0.063 0.000 0.924 201 T HN 0.069 nan 8.240 nan 0.000 0.456 202 V N 2.463 122.404 119.914 0.046 0.000 2.588 202 V HA 0.764 4.883 4.120 -0.001 0.000 0.304 202 V C 0.543 176.516 176.094 -0.201 0.000 1.042 202 V CA -0.944 61.360 62.300 0.006 0.000 0.877 202 V CB 2.106 33.970 31.823 0.068 0.000 0.996 202 V HN 1.020 nan 8.190 nan 0.000 0.425 203 G N 2.849 111.445 108.800 -0.339 0.000 2.343 203 G HA2 0.590 4.549 3.960 -0.001 0.000 0.319 203 G HA3 0.590 4.549 3.960 -0.001 0.000 0.319 203 G C -0.814 173.895 174.900 -0.317 0.000 1.126 203 G CA -0.445 44.155 45.100 -0.834 0.000 0.889 203 G HN 0.566 nan 8.290 nan 0.000 0.457 204 V N 3.899 123.704 119.914 -0.181 0.000 2.407 204 V HA 0.258 4.378 4.120 -0.001 0.000 0.278 204 V C 0.930 177.201 176.094 0.295 0.000 1.037 204 V CA -0.385 61.958 62.300 0.072 0.000 0.900 204 V CB 1.220 33.065 31.823 0.038 0.000 0.983 204 V HN 0.746 nan 8.190 nan 0.000 0.459 205 I N 3.565 124.286 120.570 0.252 0.000 2.368 205 I HA 0.085 4.254 4.170 -0.001 0.000 0.238 205 I C 0.709 176.857 176.117 0.050 0.000 1.076 205 I CA 0.505 61.920 61.300 0.192 0.000 1.397 205 I CB 0.135 38.212 38.000 0.127 0.000 1.141 205 I HN 0.393 nan 8.210 nan 0.000 0.430 206 L N 2.148 123.394 121.223 0.038 0.000 2.477 206 L HA 0.185 4.524 4.340 -0.001 0.000 0.272 206 L C 1.029 177.754 176.870 -0.241 0.000 1.157 206 L CA 0.488 55.329 54.840 0.002 0.000 0.889 206 L CB 0.159 42.295 42.059 0.129 0.000 1.158 206 L HN 0.595 nan 8.230 nan 0.000 0.473 207 G N 1.810 110.224 108.800 -0.644 0.000 2.176 207 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.232 207 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.232 207 G C 0.260 174.852 174.900 -0.513 0.000 0.986 207 G CA 0.153 44.423 45.100 -1.385 0.000 0.643 207 G HN 0.722 nan 8.290 nan 0.000 0.522 208 S N -0.381 115.179 115.700 -0.234 0.000 2.617 208 S HA 0.676 5.146 4.470 -0.001 0.000 0.269 208 S C 1.438 175.984 174.600 -0.090 0.000 1.292 208 S CA 0.847 59.008 58.200 -0.065 0.000 1.010 208 S CB 1.895 65.159 63.200 0.106 0.000 0.944 208 S HN 1.041 nan 8.310 nan 0.000 0.536 209 S N 0.686 116.356 115.700 -0.051 0.000 2.399 209 S HA -0.119 4.350 4.470 -0.001 0.000 0.231 209 S C 1.627 176.164 174.600 -0.105 0.000 1.022 209 S CA 1.150 59.294 58.200 -0.095 0.000 0.983 209 S CB -0.683 62.487 63.200 -0.049 0.000 0.803 209 S HN 0.735 nan 8.310 nan 0.000 0.480 210 E N 1.072 121.223 120.200 -0.083 0.000 2.153 210 E HA -0.054 4.295 4.350 -0.001 0.000 0.194 210 E C 2.051 178.555 176.600 -0.160 0.000 0.988 210 E CA 0.602 56.909 56.400 -0.155 0.000 0.811 210 E CB -0.455 29.064 29.700 -0.302 0.000 0.746 210 E HN 0.488 nan 8.360 nan 0.000 0.466 211 L N -0.390 120.753 121.223 -0.134 0.000 2.044 211 L HA -0.067 4.273 4.340 -0.001 0.000 0.205 211 L C 1.560 178.394 176.870 -0.059 0.000 1.075 211 L CA 1.430 56.215 54.840 -0.091 0.000 0.747 211 L CB -0.370 41.652 42.059 -0.061 0.000 0.903 211 L HN 0.382 nan 8.230 nan 0.000 0.435 212 G N -0.207 108.541 108.800 -0.087 0.000 2.184 212 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.264 212 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.264 212 G C 0.229 175.178 174.900 0.082 0.000 0.975 212 G CA 0.403 45.432 45.100 -0.118 0.000 0.642 212 G HN 0.298 nan 8.290 nan 0.000 0.536 213 L N 1.239 122.575 121.223 0.187 0.000 2.360 213 L HA 0.668 5.007 4.340 -0.001 0.000 0.271 213 L C 1.432 178.635 176.870 0.554 0.000 1.057 213 L CA -0.412 54.633 54.840 0.342 0.000 0.803 213 L CB 1.287 43.480 42.059 0.222 0.000 1.207 213 L HN 0.341 nan 8.230 nan 0.000 0.445 214 T N -2.909 111.917 114.554 0.455 0.000 2.814 214 T HA 0.209 4.559 4.350 -0.001 0.000 0.284 214 T C 0.803 175.632 174.700 0.214 0.000 0.998 214 T CA -0.611 61.706 62.100 0.360 0.000 0.935 214 T CB 1.016 69.884 68.868 0.000 0.000 1.167 214 T HN 0.634 nan 8.240 nan 0.000 0.545 215 E N -0.130 119.958 120.200 -0.186 0.000 2.072 215 E HA -0.129 4.220 4.350 -0.001 0.000 0.191 215 E C 2.151 178.676 176.600 -0.125 0.000 0.985 215 E CA 0.652 56.824 56.400 -0.380 0.000 0.801 215 E CB -0.025 29.337 29.700 -0.564 0.000 0.750 215 E HN 0.665 nan 8.360 nan 0.000 0.452 216 E N 1.477 121.623 120.200 -0.090 0.000 2.051 216 E HA -0.226 4.123 4.350 -0.001 0.000 0.192 216 E C 1.807 178.403 176.600 -0.006 0.000 0.991 216 E CA 1.254 57.625 56.400 -0.049 0.000 0.799 216 E CB 0.068 29.737 29.700 -0.052 0.000 0.748 216 E HN 0.305 nan 8.360 nan 0.000 0.449 217 E N -0.098 120.116 120.200 0.023 0.000 2.118 217 E HA -0.154 4.196 4.350 -0.001 0.000 0.195 217 E C 2.236 178.876 176.600 0.066 0.000 0.992 217 E CA 1.264 57.696 56.400 0.054 0.000 0.804 217 E CB 0.039 29.795 29.700 0.093 0.000 0.741 217 E HN 0.095 nan 8.360 nan 0.000 0.458 218 V N 1.464 121.432 119.914 0.089 0.000 2.307 218 V HA -0.249 3.870 4.120 -0.001 0.000 0.245 218 V C 2.027 178.154 176.094 0.055 0.000 1.045 218 V CA 1.922 64.281 62.300 0.098 0.000 1.024 218 V CB -0.383 31.539 31.823 0.164 0.000 0.651 218 V HN 0.242 nan 8.190 nan 0.000 0.449 219 E N 0.374 120.590 120.200 0.028 0.000 2.072 219 E HA -0.131 4.219 4.350 -0.001 0.000 0.190 219 E C 1.064 177.671 176.600 0.012 0.000 0.982 219 E CA 1.139 57.546 56.400 0.013 0.000 0.803 219 E CB -0.193 29.502 29.700 -0.008 0.000 0.755 219 E HN 0.549 nan 8.360 nan 0.000 0.453 220 N N 0.518 119.224 118.700 0.010 0.000 2.484 220 N HA 0.111 4.850 4.740 -0.001 0.000 0.245 220 N C -0.491 175.028 175.510 0.016 0.000 1.184 220 N CA 0.262 53.318 53.050 0.009 0.000 0.884 220 N CB 0.186 38.675 38.487 0.003 0.000 1.182 220 N HN 0.139 nan 8.380 nan 0.000 0.493 221 M N -0.507 119.106 119.600 0.021 0.000 2.530 221 M HA 0.247 4.727 4.480 -0.001 0.000 0.307 221 M C -1.020 175.292 176.300 0.020 0.000 1.161 221 M CA -0.828 54.487 55.300 0.024 0.000 0.903 221 M CB 1.639 34.259 32.600 0.034 0.000 1.711 221 M HN -0.008 nan 8.290 nan 0.000 0.451 222 D N 1.565 121.976 120.400 0.017 0.000 2.506 222 D HA -0.010 4.629 4.640 -0.001 0.000 0.234 222 D C 0.228 176.537 176.300 0.015 0.000 1.143 222 D CA 0.508 54.516 54.000 0.014 0.000 0.871 222 D CB 1.093 41.900 40.800 0.012 0.000 1.190 222 D HN 0.708 nan 8.370 nan 0.000 0.459 223 S N 2.055 117.763 115.700 0.013 0.000 2.453 223 S HA -0.080 4.390 4.470 -0.001 0.000 0.231 223 S C 1.875 176.482 174.600 0.012 0.000 1.005 223 S CA 0.096 58.304 58.200 0.014 0.000 0.949 223 S CB 0.253 63.461 63.200 0.012 0.000 0.774 223 S HN 0.443 nan 8.310 nan 0.000 0.510 224 V N 1.318 121.238 119.914 0.010 0.000 2.535 224 V HA -0.048 4.071 4.120 -0.001 0.000 0.246 224 V C 2.385 178.483 176.094 0.007 0.000 1.045 224 V CA 1.377 63.682 62.300 0.008 0.000 1.058 224 V CB -0.396 31.430 31.823 0.006 0.000 0.689 224 V HN 0.481 nan 8.190 nan 0.000 0.461 225 E N 0.207 120.413 120.200 0.009 0.000 2.047 225 E HA -0.237 4.113 4.350 -0.001 0.000 0.191 225 E C 2.203 178.809 176.600 0.010 0.000 0.987 225 E CA 1.289 57.694 56.400 0.009 0.000 0.799 225 E CB -0.096 29.611 29.700 0.012 0.000 0.752 225 E HN 0.395 nan 8.360 nan 0.000 0.449 226 L N 1.357 122.589 121.223 0.016 0.000 1.970 226 L HA -0.185 4.154 4.340 -0.001 0.000 0.212 226 L C 2.360 179.238 176.870 0.014 0.000 1.071 226 L CA 1.746 56.599 54.840 0.021 0.000 0.751 226 L CB -0.405 41.672 42.059 0.030 0.000 0.889 226 L HN 0.047 nan 8.230 nan 0.000 0.432 227 R N -0.179 120.329 120.500 0.013 0.000 2.200 227 R HA -0.170 4.169 4.340 -0.001 0.000 0.234 227 R C 2.168 178.468 176.300 0.001 0.000 1.127 227 R CA 1.196 57.301 56.100 0.009 0.000 0.989 227 R CB -0.579 29.727 30.300 0.010 0.000 0.869 227 R HN 0.620 nan 8.270 nan 0.000 0.459 228 E N 0.499 120.698 120.200 -0.001 0.000 2.051 228 E HA -0.099 4.251 4.350 -0.001 0.000 0.189 228 E C 1.511 178.100 176.600 -0.018 0.000 0.979 228 E CA 0.879 57.274 56.400 -0.008 0.000 0.803 228 E CB 0.218 29.915 29.700 -0.006 0.000 0.761 228 E HN 0.197 nan 8.360 nan 0.000 0.451 229 K N 0.185 120.575 120.400 -0.016 0.000 2.155 229 K HA -0.051 4.268 4.320 -0.001 0.000 0.203 229 K C 2.111 178.683 176.600 -0.047 0.000 1.052 229 K CA 0.792 57.061 56.287 -0.030 0.000 0.948 229 K CB 0.028 32.518 32.500 -0.016 0.000 0.728 229 K HN 0.215 nan 8.250 nan 0.000 0.448 230 I N 0.930 121.483 120.570 -0.028 0.000 2.315 230 I HA -0.230 3.939 4.170 -0.001 0.000 0.248 230 I C 2.401 178.492 176.117 -0.043 0.000 1.117 230 I CA 1.089 62.371 61.300 -0.030 0.000 1.404 230 I CB -0.067 37.934 38.000 0.002 0.000 1.071 230 I HN 0.145 nan 8.210 nan 0.000 0.419 231 E N 0.830 121.011 120.200 -0.033 0.000 2.152 231 E HA -0.133 4.217 4.350 -0.001 0.000 0.192 231 E C 2.091 178.656 176.600 -0.058 0.000 0.983 231 E CA 0.996 57.377 56.400 -0.032 0.000 0.818 231 E CB -0.040 29.649 29.700 -0.019 0.000 0.758 231 E HN 0.222 nan 8.360 nan 0.000 0.467 232 V N -0.303 119.568 119.914 -0.073 0.000 2.295 232 V HA -0.236 3.883 4.120 -0.001 0.000 0.246 232 V C 2.319 178.318 176.094 -0.158 0.000 1.049 232 V CA 1.613 63.856 62.300 -0.095 0.000 1.024 232 V CB -0.390 31.381 31.823 -0.086 0.000 0.648 232 V HN 0.195 nan 8.190 nan 0.000 0.447 233 V N -0.268 119.518 119.914 -0.215 0.000 2.307 233 V HA -0.235 3.885 4.120 -0.001 0.000 0.245 233 V C 2.571 178.395 176.094 -0.450 0.000 1.045 233 V CA 2.160 64.207 62.300 -0.422 0.000 1.024 233 V CB -0.796 30.752 31.823 -0.459 0.000 0.651 233 V HN 0.448 nan 8.190 nan 0.000 0.449 234 R N 0.342 120.727 120.500 -0.193 0.000 2.083 234 R HA -0.227 4.112 4.340 -0.001 0.000 0.237 234 R C 2.321 178.621 176.300 0.001 0.000 1.137 234 R CA 2.115 58.204 56.100 -0.018 0.000 0.951 234 R CB -0.562 29.750 30.300 0.021 0.000 0.851 234 R HN 0.612 nan 8.270 nan 0.000 0.434 235 N N 0.510 119.183 118.700 -0.044 0.000 2.244 235 N HA -0.194 4.545 4.740 -0.001 0.000 0.183 235 N C 1.939 177.427 175.510 -0.037 0.000 1.016 235 N CA 0.889 53.921 53.050 -0.029 0.000 0.866 235 N CB 0.009 38.473 38.487 -0.039 0.000 0.980 235 N HN 0.247 nan 8.380 nan 0.000 0.430 236 R N -0.476 119.966 120.500 -0.097 0.000 2.066 236 R HA -0.098 4.242 4.340 -0.001 0.000 0.232 236 R C 1.973 178.283 176.300 0.017 0.000 1.131 236 R CA 1.138 57.180 56.100 -0.096 0.000 0.955 236 R CB -0.284 29.895 30.300 -0.201 0.000 0.851 236 R HN 0.085 nan 8.270 nan 0.000 0.432 237 F N 0.501 120.419 119.950 -0.054 0.000 2.065 237 F HA -0.210 4.317 4.527 -0.001 0.000 0.298 237 F C 2.404 178.162 175.800 -0.070 0.000 1.112 237 F CA 1.079 59.045 58.000 -0.057 0.000 1.212 237 F CB -1.032 37.946 39.000 -0.037 0.000 0.975 237 F HN -0.139 nan 8.300 nan 0.000 0.476 238 V N -0.382 119.625 119.914 0.154 0.000 2.295 238 V HA -0.276 3.843 4.120 -0.001 0.000 0.246 238 V C 2.247 178.335 176.094 -0.011 0.000 1.049 238 V CA 1.997 64.318 62.300 0.035 0.000 1.024 238 V CB -0.702 31.136 31.823 0.025 0.000 0.648 238 V HN 0.261 nan 8.190 nan 0.000 0.447 239 E N 0.185 120.382 120.200 -0.005 0.000 2.219 239 E HA -0.200 4.149 4.350 -0.001 0.000 0.198 239 E C 1.365 177.940 176.600 -0.041 0.000 0.998 239 E CA 0.921 57.304 56.400 -0.028 0.000 0.818 239 E CB -0.063 29.619 29.700 -0.030 0.000 0.741 239 E HN 0.555 nan 8.360 nan 0.000 0.477 240 N N -0.897 117.787 118.700 -0.028 0.000 2.327 240 N HA 0.048 4.787 4.740 -0.001 0.000 0.231 240 N C 0.439 175.894 175.510 -0.092 0.000 1.130 240 N CA 0.746 53.767 53.050 -0.050 0.000 0.845 240 N CB 1.363 39.839 38.487 -0.020 0.000 1.073 240 N HN 0.281 nan 8.380 nan 0.000 0.496 241 G N 0.261 108.990 108.800 -0.119 0.000 2.194 241 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.236 241 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.236 241 G C 0.337 175.057 174.900 -0.299 0.000 0.987 241 G CA 0.001 44.980 45.100 -0.203 0.000 0.635 241 G HN 0.549 nan 8.290 nan 0.000 0.520 242 A N -0.019 122.681 122.820 -0.199 0.000 2.548 242 A HA 0.530 4.850 4.320 -0.001 0.000 0.247 242 A C 0.969 178.407 177.584 -0.243 0.000 1.067 242 A CA 1.387 53.304 52.037 -0.200 0.000 0.757 242 A CB -0.057 18.886 19.000 -0.094 0.000 0.996 242 A HN 0.638 nan 8.150 nan 0.000 0.504 243 H N 1.495 120.471 119.070 -0.156 0.000 2.363 243 H HA 0.173 4.729 4.556 -0.001 0.000 0.301 243 H C -0.343 174.496 175.328 -0.815 0.000 1.074 243 H CA 1.871 57.657 56.048 -0.436 0.000 1.354 243 H CB 0.118 29.714 29.762 -0.276 0.000 1.397 243 H HN 0.663 nan 8.280 nan 0.000 0.516 244 F N -0.696 119.354 119.950 0.168 0.000 2.629 244 F HA 0.406 4.933 4.527 -0.001 0.000 0.316 244 F C -0.301 175.516 175.800 0.027 0.000 1.081 244 F CA -1.110 56.930 58.000 0.067 0.000 0.954 244 F CB 2.115 41.131 39.000 0.028 0.000 1.337 244 F HN -0.212 nan 8.300 nan 0.000 0.474 245 T N 0.269 114.959 114.554 0.228 0.000 2.893 245 T HA 0.839 5.188 4.350 -0.001 0.000 0.293 245 T C -0.942 173.834 174.700 0.127 0.000 1.027 245 T CA -0.703 61.492 62.100 0.158 0.000 0.988 245 T CB 1.772 70.755 68.868 0.192 0.000 1.043 245 T HN 0.693 nan 8.240 nan 0.000 0.461 246 I N -0.905 119.728 120.570 0.105 0.000 2.619 246 I HA 0.554 4.723 4.170 -0.001 0.000 0.292 246 I C 0.664 176.836 176.117 0.092 0.000 1.100 246 I CA -1.098 60.247 61.300 0.075 0.000 1.043 246 I CB 2.510 40.538 38.000 0.046 0.000 1.239 246 I HN 0.608 nan 8.210 nan 0.000 0.420 247 E N 2.351 122.595 120.200 0.075 0.000 2.107 247 E HA -0.037 4.312 4.350 -0.001 0.000 0.191 247 E C 0.422 177.067 176.600 0.074 0.000 0.982 247 E CA 1.608 58.054 56.400 0.077 0.000 0.809 247 E CB 0.178 29.914 29.700 0.060 0.000 0.756 247 E HN 0.884 nan 8.360 nan 0.000 0.459 248 T N -3.009 111.582 114.554 0.062 0.000 2.887 248 T HA 0.330 4.680 4.350 -0.001 0.000 0.292 248 T C 0.475 175.204 174.700 0.048 0.000 1.087 248 T CA -0.800 61.336 62.100 0.060 0.000 1.009 248 T CB 1.466 70.370 68.868 0.059 0.000 1.203 248 T HN -0.186 nan 8.240 nan 0.000 0.518 249 M N 0.338 119.963 119.600 0.042 0.000 2.460 249 M HA 0.103 4.583 4.480 -0.001 0.000 0.263 249 M C 1.710 178.032 176.300 0.036 0.000 1.071 249 M CA 1.376 56.702 55.300 0.043 0.000 1.096 249 M CB -0.943 31.671 32.600 0.023 0.000 1.408 249 M HN 0.662 nan 8.290 nan 0.000 0.463 250 Q N 0.212 120.027 119.800 0.026 0.000 2.541 250 Q HA -0.080 4.260 4.340 -0.001 0.000 0.215 250 Q C 1.041 177.047 176.000 0.009 0.000 0.977 250 Q CA 0.916 56.729 55.803 0.017 0.000 0.934 250 Q CB -0.262 28.485 28.738 0.014 0.000 0.988 250 Q HN 0.600 nan 8.270 nan 0.000 0.521 251 E N -1.208 118.999 120.200 0.010 0.000 2.489 251 E HA 0.018 4.367 4.350 -0.001 0.000 0.204 251 E C 1.122 177.708 176.600 -0.023 0.000 1.006 251 E CA -0.182 56.213 56.400 -0.009 0.000 0.936 251 E CB 0.169 29.866 29.700 -0.005 0.000 1.002 251 E HN 0.161 nan 8.360 nan 0.000 0.488 252 L N 1.959 123.183 121.223 0.002 0.000 1.989 252 L HA -0.223 4.116 4.340 -0.001 0.000 0.211 252 L C 2.132 178.981 176.870 -0.035 0.000 1.071 252 L CA 2.032 56.871 54.840 -0.002 0.000 0.749 252 L CB -0.268 41.827 42.059 0.059 0.000 0.890 252 L HN 0.001 nan 8.230 nan 0.000 0.431 253 E N -1.055 119.135 120.200 -0.018 0.000 2.130 253 E HA -0.221 4.128 4.350 -0.001 0.000 0.196 253 E C 2.226 178.787 176.600 -0.066 0.000 0.998 253 E CA 1.558 57.938 56.400 -0.032 0.000 0.806 253 E CB -0.135 29.556 29.700 -0.015 0.000 0.738 253 E HN 0.546 nan 8.360 nan 0.000 0.459 254 S N -0.999 114.657 115.700 -0.074 0.000 2.368 254 S HA -0.114 4.355 4.470 -0.001 0.000 0.224 254 S C 1.932 176.438 174.600 -0.157 0.000 1.029 254 S CA 0.979 59.121 58.200 -0.096 0.000 0.988 254 S CB -0.076 63.071 63.200 -0.089 0.000 0.838 254 S HN 0.130 nan 8.310 nan 0.000 0.462 255 V N 2.169 121.955 119.914 -0.215 0.000 2.332 255 V HA -0.233 3.886 4.120 -0.001 0.000 0.248 255 V C 2.209 178.098 176.094 -0.342 0.000 1.055 255 V CA 1.703 63.772 62.300 -0.385 0.000 1.038 255 V CB -0.650 30.966 31.823 -0.346 0.000 0.651 255 V HN 0.477 nan 8.190 nan 0.000 0.450 256 M N -0.512 118.955 119.600 -0.222 0.000 2.059 256 M HA -0.222 4.258 4.480 -0.001 0.000 0.259 256 M C 2.289 178.465 176.300 -0.208 0.000 1.072 256 M CA 2.093 57.267 55.300 -0.209 0.000 1.117 256 M CB -0.642 31.881 32.600 -0.129 0.000 1.320 256 M HN 0.335 nan 8.290 nan 0.000 0.408 257 E N -0.803 119.307 120.200 -0.149 0.000 2.130 257 E HA -0.285 4.065 4.350 -0.001 0.000 0.196 257 E C 1.830 178.338 176.600 -0.153 0.000 0.998 257 E CA 1.742 58.064 56.400 -0.130 0.000 0.806 257 E CB -0.425 29.221 29.700 -0.089 0.000 0.738 257 E HN 0.561 nan 8.360 nan 0.000 0.459 258 H N 0.678 119.587 119.070 -0.269 0.000 2.321 258 H HA -0.072 4.484 4.556 -0.001 0.000 0.300 258 H C 1.982 177.110 175.328 -0.335 0.000 1.087 258 H CA 1.768 57.638 56.048 -0.297 0.000 1.319 258 H CB -0.076 29.449 29.762 -0.396 0.000 1.379 258 H HN 0.061 nan 8.280 nan 0.000 0.501 259 I N 0.694 121.033 120.570 -0.385 0.000 2.286 259 I HA -0.195 3.974 4.170 -0.001 0.000 0.248 259 I C 0.987 176.853 176.117 -0.418 0.000 1.115 259 I CA 1.320 62.301 61.300 -0.533 0.000 1.392 259 I CB -0.289 37.216 38.000 -0.825 0.000 1.065 259 I HN 0.382 nan 8.210 nan 0.000 0.418 260 E N 2.338 122.348 120.200 -0.317 0.000 2.888 260 E HA 0.052 4.402 4.350 -0.001 0.000 0.271 260 E C -0.261 176.224 176.600 -0.193 0.000 1.527 260 E CA 0.265 56.531 56.400 -0.224 0.000 1.700 260 E CB -0.065 29.527 29.700 -0.181 0.000 1.410 260 E HN 0.455 nan 8.360 nan 0.000 0.445 261 K N 0.000 120.267 120.400 -0.222 0.000 2.780 261 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 261 K CA 0.000 56.173 56.287 -0.190 0.000 0.838 261 K CB 0.000 32.352 32.500 -0.246 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543