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 2c37_1_D DATA FIRST_RESID 2 DATA SEQUENCE REMLQVERPK LILDDGKRTD GRKPDELRSI KIELGVLKNA DGSAIFEMGN DATA SEQUENCE TKAIAAVYGP KEMHPRHLSL PDRAVLRVRY HMTPFSTDER KNPAPSRREI DATA SEQUENCE ELSKVIREAL ESAVLVELFP RTAIDVFTEI LQADAGSRLV SLMAASLALA DATA SEQUENCE DAGIPMRDLI AGVAVGKADG VIILDLNETE DMWGEADMPI AMMPSLNQVT DATA SEQUENCE LFQLNGSMTP DEFRQAFDLA VKGINIIYNL EREALKSKYV EFKEEGV 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.300 176.300 -0.000 0.000 0.893 2 R CA 0.000 56.101 56.100 0.001 0.000 0.921 2 R CB 0.000 30.301 30.300 0.001 0.000 0.687 3 E N 0.390 120.590 120.200 -0.001 0.000 2.340 3 E HA 0.284 4.635 4.350 0.002 0.000 0.194 3 E C 1.706 178.304 176.600 -0.003 0.000 0.996 3 E CA 0.694 57.093 56.400 -0.002 0.000 0.869 3 E CB 0.353 30.052 29.700 -0.002 0.000 0.835 3 E HN 0.478 nan 8.360 nan 0.000 0.493 4 M N 0.502 120.100 119.600 -0.003 0.000 2.506 4 M HA 0.029 4.510 4.480 0.002 0.000 0.260 4 M C 0.902 177.198 176.300 -0.006 0.000 1.104 4 M CA 0.307 55.604 55.300 -0.005 0.000 1.112 4 M CB 0.209 32.807 32.600 -0.004 0.000 1.401 4 M HN 0.068 nan 8.290 nan 0.000 0.473 5 L N 2.448 123.668 121.223 -0.005 0.000 2.382 5 L HA 0.047 4.388 4.340 0.002 0.000 0.259 5 L C 0.649 177.514 176.870 -0.008 0.000 1.291 5 L CA 0.131 54.968 54.840 -0.005 0.000 1.176 5 L CB -0.249 41.809 42.059 -0.002 0.000 1.373 5 L HN 0.170 nan 8.230 nan 0.000 0.426 6 Q N 1.837 121.629 119.800 -0.013 0.000 2.474 6 Q HA 0.152 4.493 4.340 0.002 0.000 0.256 6 Q C 0.380 176.366 176.000 -0.023 0.000 1.048 6 Q CA -0.203 55.588 55.803 -0.019 0.000 0.922 6 Q CB 1.184 29.907 28.738 -0.024 0.000 1.288 6 Q HN 0.544 nan 8.270 nan 0.000 0.484 7 V N 0.761 120.658 119.914 -0.028 0.000 4.045 7 V HA 0.108 4.229 4.120 0.002 0.000 0.265 7 V C 1.141 177.205 176.094 -0.050 0.000 0.889 7 V CA 1.166 63.448 62.300 -0.031 0.000 0.887 7 V CB -0.805 31.001 31.823 -0.030 0.000 1.193 7 V HN 1.044 nan 8.190 nan 0.000 0.406 8 E N -0.929 119.229 120.200 -0.070 0.000 2.661 8 E HA 0.213 4.564 4.350 0.002 0.000 0.202 8 E C 1.345 177.787 176.600 -0.264 0.000 0.911 8 E CA 0.173 56.511 56.400 -0.103 0.000 1.581 8 E CB -0.167 29.520 29.700 -0.022 0.000 1.667 8 E HN 0.709 nan 8.360 nan 0.000 0.911 9 R N 2.277 122.611 120.500 -0.276 0.000 2.537 9 R HA 0.239 4.580 4.340 0.002 0.000 0.280 9 R C -2.149 173.874 176.300 -0.462 0.000 1.058 9 R CA -0.870 54.892 56.100 -0.562 0.000 1.057 9 R CB 0.343 30.554 30.300 -0.149 0.000 0.973 9 R HN 0.153 nan 8.270 nan 0.000 0.438 10 P HA 0.118 nan 4.420 nan 0.000 0.274 10 P C -1.121 176.048 177.300 -0.218 0.000 1.231 10 P CA -0.317 62.558 63.100 -0.374 0.000 0.790 10 P CB 0.661 32.107 31.700 -0.422 0.000 0.951 11 K N 1.895 122.217 120.400 -0.131 0.000 2.350 11 K HA 0.167 4.488 4.320 0.002 0.000 0.279 11 K C 1.004 177.575 176.600 -0.049 0.000 1.027 11 K CA -0.042 56.204 56.287 -0.069 0.000 0.969 11 K CB 0.458 32.930 32.500 -0.048 0.000 0.954 11 K HN 0.479 nan 8.250 nan 0.000 0.474 12 L N 1.922 123.137 121.223 -0.013 0.000 2.575 12 L HA 0.195 4.536 4.340 0.002 0.000 0.228 12 L C 0.367 177.245 176.870 0.014 0.000 1.075 12 L CA 0.068 54.914 54.840 0.011 0.000 0.867 12 L CB 0.330 42.416 42.059 0.044 0.000 1.097 12 L HN 0.380 nan 8.230 nan 0.000 0.485 13 I N 1.542 122.118 120.570 0.009 0.000 2.330 13 I HA 0.361 4.532 4.170 0.002 0.000 0.289 13 I C 0.025 176.143 176.117 0.002 0.000 1.001 13 I CA -0.159 61.147 61.300 0.010 0.000 1.193 13 I CB 1.056 39.065 38.000 0.014 0.000 1.345 13 I HN 0.035 nan 8.210 nan 0.000 0.461 14 L N 3.093 124.316 121.223 0.001 0.000 2.670 14 L HA 0.558 4.899 4.340 0.002 0.000 0.251 14 L C 0.255 177.125 176.870 -0.001 0.000 1.548 14 L CA -1.035 53.803 54.840 -0.003 0.000 1.643 14 L CB 0.233 42.289 42.059 -0.005 0.000 2.174 14 L HN 0.308 nan 8.230 nan 0.000 0.585 15 D N 0.104 120.502 120.400 -0.002 0.000 2.449 15 D HA 0.039 4.680 4.640 0.002 0.000 0.236 15 D C -0.036 176.265 176.300 0.001 0.000 1.149 15 D CA 0.610 54.609 54.000 -0.001 0.000 0.878 15 D CB 0.303 41.101 40.800 -0.003 0.000 1.198 15 D HN 0.502 nan 8.370 nan 0.000 0.446 16 D N 1.562 121.963 120.400 0.002 0.000 3.685 16 D HA -0.201 4.440 4.640 0.002 0.000 0.152 16 D C 0.690 176.992 176.300 0.005 0.000 0.966 16 D CA 1.593 55.595 54.000 0.003 0.000 1.085 16 D CB -1.132 39.670 40.800 0.003 0.000 0.521 16 D HN 0.555 nan 8.370 nan 0.000 0.543 17 G N 0.750 109.555 108.800 0.007 0.000 4.044 17 G HA2 0.392 4.353 3.960 0.002 0.000 0.297 17 G HA3 0.392 4.353 3.960 0.002 0.000 0.297 17 G C 0.074 174.981 174.900 0.011 0.000 1.101 17 G CA -0.183 44.922 45.100 0.009 0.000 0.884 17 G HN 0.141 nan 8.290 nan 0.000 0.538 18 K N 0.510 120.916 120.400 0.009 0.000 2.123 18 K HA 0.563 4.884 4.320 0.002 0.000 0.248 18 K C 0.252 176.860 176.600 0.012 0.000 0.969 18 K CA -0.652 55.642 56.287 0.011 0.000 0.882 18 K CB 1.819 34.324 32.500 0.008 0.000 1.080 18 K HN 0.065 nan 8.250 nan 0.000 0.441 19 R N -0.145 120.365 120.500 0.017 0.000 2.608 19 R HA 0.121 4.462 4.340 0.002 0.000 0.255 19 R C 1.471 177.782 176.300 0.018 0.000 1.086 19 R CA -0.229 55.884 56.100 0.021 0.000 1.125 19 R CB 0.645 30.962 30.300 0.029 0.000 1.193 19 R HN 0.821 nan 8.270 nan 0.000 0.553 20 T N -1.935 112.632 114.554 0.022 0.000 2.822 20 T HA -0.178 4.173 4.350 0.002 0.000 0.270 20 T C 1.013 175.725 174.700 0.021 0.000 1.064 20 T CA 1.737 63.849 62.100 0.019 0.000 1.131 20 T CB -0.310 68.574 68.868 0.027 0.000 0.858 20 T HN 0.712 nan 8.240 nan 0.000 0.483 21 D N 0.476 120.892 120.400 0.026 0.000 2.340 21 D HA 0.297 4.938 4.640 0.002 0.000 0.217 21 D C 1.544 177.854 176.300 0.018 0.000 1.081 21 D CA 0.318 54.332 54.000 0.024 0.000 0.842 21 D CB -0.579 40.240 40.800 0.031 0.000 0.934 21 D HN 0.593 nan 8.370 nan 0.000 0.511 22 G N 0.364 109.173 108.800 0.015 0.000 2.176 22 G HA2 -0.314 3.647 3.960 0.002 0.000 0.253 22 G HA3 -0.314 3.647 3.960 0.002 0.000 0.253 22 G C 0.330 175.237 174.900 0.012 0.000 0.979 22 G CA -0.161 44.945 45.100 0.011 0.000 0.641 22 G HN 0.436 nan 8.290 nan 0.000 0.530 23 R N 0.457 120.968 120.500 0.019 0.000 2.582 23 R HA 0.485 4.826 4.340 0.002 0.000 0.271 23 R C 0.721 177.034 176.300 0.022 0.000 1.078 23 R CA -0.194 55.919 56.100 0.022 0.000 1.127 23 R CB 0.597 30.916 30.300 0.031 0.000 1.038 23 R HN 0.237 nan 8.270 nan 0.000 0.500 24 K N 1.973 122.386 120.400 0.022 0.000 2.120 24 K HA 0.098 4.419 4.320 0.002 0.000 0.245 24 K C -1.622 174.994 176.600 0.028 0.000 1.024 24 K CA -1.530 54.770 56.287 0.022 0.000 0.906 24 K CB 0.538 33.050 32.500 0.020 0.000 1.051 24 K HN 0.260 nan 8.250 nan 0.000 0.491 25 P HA -0.166 nan 4.420 nan 0.000 0.219 25 P C -0.013 177.306 177.300 0.031 0.000 1.146 25 P CA 1.279 64.396 63.100 0.028 0.000 0.808 25 P CB 0.120 31.835 31.700 0.025 0.000 0.779 26 D N -1.261 119.158 120.400 0.032 0.000 2.427 26 D HA 0.024 4.665 4.640 0.002 0.000 0.224 26 D C -0.130 176.198 176.300 0.048 0.000 1.157 26 D CA -0.029 53.992 54.000 0.035 0.000 0.828 26 D CB -0.353 40.465 40.800 0.029 0.000 0.974 26 D HN 0.170 nan 8.370 nan 0.000 0.498 27 E N 0.520 120.751 120.200 0.052 0.000 2.171 27 E HA 0.409 4.760 4.350 0.002 0.000 0.271 27 E C -0.142 176.510 176.600 0.086 0.000 0.916 27 E CA -0.847 55.595 56.400 0.070 0.000 0.774 27 E CB 2.493 32.225 29.700 0.053 0.000 1.128 27 E HN 0.131 nan 8.360 nan 0.000 0.403 28 L N 2.507 123.808 121.223 0.130 0.000 2.453 28 L HA 0.333 4.674 4.340 0.002 0.000 0.261 28 L C 0.970 177.934 176.870 0.156 0.000 1.179 28 L CA -0.371 54.561 54.840 0.153 0.000 0.813 28 L CB 0.375 42.560 42.059 0.209 0.000 1.110 28 L HN 0.356 nan 8.230 nan 0.000 0.466 29 R N 0.219 120.803 120.500 0.140 0.000 2.726 29 R HA 0.182 4.523 4.340 0.002 0.000 0.272 29 R C 0.136 176.540 176.300 0.174 0.000 1.097 29 R CA -0.436 55.737 56.100 0.123 0.000 1.198 29 R CB 0.656 31.018 30.300 0.103 0.000 1.114 29 R HN 0.776 nan 8.270 nan 0.000 0.550 30 S N 0.640 116.409 115.700 0.114 0.000 2.560 30 S HA 0.208 4.679 4.470 0.002 0.000 0.284 30 S C 0.183 174.879 174.600 0.160 0.000 1.327 30 S CA -0.363 57.908 58.200 0.117 0.000 1.055 30 S CB 0.310 63.527 63.200 0.027 0.000 0.868 30 S HN 0.374 nan 8.310 nan 0.000 0.506 31 I N 1.669 122.368 120.570 0.216 0.000 2.509 31 I HA 0.518 4.689 4.170 0.002 0.000 0.293 31 I C -0.162 175.908 176.117 -0.079 0.000 1.020 31 I CA -0.510 60.828 61.300 0.065 0.000 1.088 31 I CB 2.143 40.169 38.000 0.043 0.000 1.267 31 I HN 0.707 nan 8.210 nan 0.000 0.430 32 K N 7.054 127.312 120.400 -0.237 0.000 2.443 32 K HA 0.740 5.061 4.320 0.002 0.000 0.252 32 K C -1.767 174.534 176.600 -0.498 0.000 0.933 32 K CA -0.459 55.634 56.287 -0.323 0.000 0.792 32 K CB 1.764 34.147 32.500 -0.196 0.000 1.185 32 K HN 0.542 nan 8.250 nan 0.000 0.425 33 I N 3.804 124.054 120.570 -0.535 0.000 2.569 33 I HA 0.298 4.469 4.170 0.002 0.000 0.290 33 I C -0.985 174.936 176.117 -0.327 0.000 1.088 33 I CA -0.658 60.359 61.300 -0.472 0.000 1.047 33 I CB 2.204 39.913 38.000 -0.485 0.000 1.237 33 I HN 0.670 nan 8.210 nan 0.000 0.421 34 E N 6.196 126.317 120.200 -0.131 0.000 2.331 34 E HA 0.747 5.098 4.350 0.002 0.000 0.275 34 E C -1.861 174.764 176.600 0.043 0.000 0.895 34 E CA -0.959 55.453 56.400 0.020 0.000 0.753 34 E CB 2.778 32.598 29.700 0.200 0.000 1.216 34 E HN 0.215 nan 8.360 nan 0.000 0.434 35 L N 0.963 122.218 121.223 0.054 0.000 2.319 35 L HA 0.626 4.967 4.340 0.002 0.000 0.267 35 L C 0.952 177.844 176.870 0.036 0.000 1.011 35 L CA 0.485 55.348 54.840 0.038 0.000 0.818 35 L CB 1.711 43.786 42.059 0.026 0.000 1.316 35 L HN 0.954 nan 8.230 nan 0.000 0.432 36 G N 1.129 109.940 108.800 0.019 0.000 2.273 36 G HA2 -0.213 3.748 3.960 0.002 0.000 0.280 36 G HA3 -0.213 3.748 3.960 0.002 0.000 0.280 36 G C 0.570 175.481 174.900 0.017 0.000 1.047 36 G CA 0.491 45.596 45.100 0.009 0.000 0.869 36 G HN 0.560 nan 8.290 nan 0.000 0.502 37 V N -0.652 119.277 119.914 0.025 0.000 3.235 37 V HA 0.380 4.501 4.120 0.002 0.000 0.259 37 V C 1.262 177.374 176.094 0.030 0.000 1.133 37 V CA 1.136 63.456 62.300 0.034 0.000 1.128 37 V CB 0.011 31.864 31.823 0.050 0.000 0.757 37 V HN 0.412 nan 8.190 nan 0.000 0.469 38 L N 0.536 121.771 121.223 0.020 0.000 2.287 38 L HA 0.434 4.775 4.340 0.002 0.000 0.287 38 L C 0.969 177.848 176.870 0.015 0.000 1.022 38 L CA -0.581 54.274 54.840 0.025 0.000 0.814 38 L CB 1.486 43.561 42.059 0.026 0.000 1.217 38 L HN -0.076 nan 8.230 nan 0.000 0.420 39 K N 1.118 121.535 120.400 0.028 0.000 2.155 39 K HA -0.007 4.314 4.320 0.002 0.000 0.203 39 K C 1.296 177.917 176.600 0.035 0.000 1.052 39 K CA 1.169 57.471 56.287 0.025 0.000 0.948 39 K CB 0.047 32.563 32.500 0.027 0.000 0.728 39 K HN 0.452 nan 8.250 nan 0.000 0.448 40 N N 0.036 118.774 118.700 0.064 0.000 2.336 40 N HA 0.094 4.835 4.740 0.002 0.000 0.189 40 N C -0.179 175.422 175.510 0.151 0.000 1.113 40 N CA 0.147 53.262 53.050 0.107 0.000 0.858 40 N CB 0.605 39.171 38.487 0.132 0.000 0.970 40 N HN 0.053 nan 8.380 nan 0.000 0.471 41 A N 0.303 123.129 122.820 0.010 0.000 2.269 41 A HA 0.307 4.628 4.320 0.002 0.000 0.319 41 A C 0.708 178.177 177.584 -0.191 0.000 1.110 41 A CA -0.459 51.412 52.037 -0.277 0.000 0.847 41 A CB 1.051 19.764 19.000 -0.478 0.000 1.161 41 A HN -0.051 nan 8.150 nan 0.000 0.497 42 D N 0.074 120.316 120.400 -0.263 0.000 2.194 42 D HA 0.150 4.790 4.640 0.002 0.000 0.204 42 D C 0.804 177.024 176.300 -0.134 0.000 0.964 42 D CA 1.704 55.619 54.000 -0.142 0.000 0.846 42 D CB 0.315 41.044 40.800 -0.119 0.000 0.962 42 D HN 0.668 nan 8.370 nan 0.000 0.490 43 G N -0.502 108.188 108.800 -0.183 0.000 2.696 43 G HA2 0.508 4.469 3.960 0.002 0.000 0.295 43 G HA3 0.508 4.469 3.960 0.002 0.000 0.295 43 G C -1.170 173.648 174.900 -0.136 0.000 1.398 43 G CA -0.390 44.636 45.100 -0.123 0.000 0.920 43 G HN 0.063 nan 8.290 nan 0.000 0.492 44 S N -1.050 114.607 115.700 -0.071 0.000 2.570 44 S HA 0.938 5.409 4.470 0.002 0.000 0.270 44 S C -0.657 173.946 174.600 0.004 0.000 1.149 44 S CA -0.319 57.856 58.200 -0.041 0.000 0.837 44 S CB 1.918 65.098 63.200 -0.033 0.000 1.124 44 S HN 2.338 nan 8.310 nan 0.000 0.465 45 A N 1.052 123.891 122.820 0.033 0.000 2.566 45 A HA 0.770 5.091 4.320 0.002 0.000 0.297 45 A C -1.413 176.224 177.584 0.089 0.000 1.059 45 A CA -0.752 51.322 52.037 0.063 0.000 0.691 45 A CB 0.964 20.015 19.000 0.085 0.000 1.282 45 A HN 0.859 nan 8.150 nan 0.000 0.401 46 I N 1.358 121.980 120.570 0.087 0.000 2.404 46 I HA 0.505 4.676 4.170 0.002 0.000 0.293 46 I C -0.970 175.218 176.117 0.118 0.000 0.992 46 I CA -0.389 60.974 61.300 0.104 0.000 1.149 46 I CB 1.630 39.676 38.000 0.077 0.000 1.315 46 I HN 0.671 nan 8.210 nan 0.000 0.446 47 F N 5.051 125.014 119.950 0.021 0.000 2.540 47 F HA 0.475 5.003 4.527 0.001 0.000 0.317 47 F C -0.561 175.251 175.800 0.020 0.000 1.104 47 F CA -0.335 57.672 58.000 0.011 0.000 0.913 47 F CB 1.611 40.620 39.000 0.016 0.000 1.170 47 F HN 0.400 nan 8.300 nan 0.000 0.450 48 E N 6.837 127.097 120.200 0.099 0.000 2.241 48 E HA 0.357 4.708 4.350 0.002 0.000 0.263 48 E C -1.100 175.614 176.600 0.189 0.000 0.882 48 E CA -0.759 55.733 56.400 0.153 0.000 0.769 48 E CB 2.510 32.232 29.700 0.036 0.000 1.185 48 E HN 0.520 nan 8.360 nan 0.000 0.415 49 M N 2.595 122.347 119.600 0.254 0.000 2.078 49 M HA 0.298 4.779 4.480 0.002 0.000 0.320 49 M C 0.702 177.082 176.300 0.133 0.000 0.969 49 M CA -0.084 55.342 55.300 0.209 0.000 0.929 49 M CB 1.377 34.116 32.600 0.231 0.000 1.504 49 M HN 0.903 nan 8.290 nan 0.000 0.419 50 G N 3.909 112.773 108.800 0.106 0.000 2.660 50 G HA2 -0.342 3.619 3.960 0.002 0.000 0.321 50 G HA3 -0.342 3.619 3.960 0.002 0.000 0.321 50 G C 0.496 175.440 174.900 0.073 0.000 1.246 50 G CA 0.503 45.650 45.100 0.079 0.000 1.000 50 G HN 0.735 nan 8.290 nan 0.000 0.550 51 N N 1.509 120.250 118.700 0.068 0.000 2.322 51 N HA 0.135 4.876 4.740 0.002 0.000 0.194 51 N C 0.293 175.846 175.510 0.072 0.000 1.126 51 N CA 0.867 53.956 53.050 0.064 0.000 0.845 51 N CB 0.327 38.847 38.487 0.055 0.000 0.976 51 N HN 0.470 nan 8.380 nan 0.000 0.475 52 T N 1.326 115.931 114.554 0.085 0.000 2.728 52 T HA 0.269 4.620 4.350 0.002 0.000 0.296 52 T C 0.296 175.066 174.700 0.117 0.000 0.940 52 T CA -0.155 62.000 62.100 0.092 0.000 1.013 52 T CB 1.061 69.984 68.868 0.091 0.000 0.912 52 T HN -0.096 nan 8.240 nan 0.000 0.484 53 K N 2.109 122.571 120.400 0.103 0.000 2.292 53 K HA 0.739 5.060 4.320 0.002 0.000 0.257 53 K C -0.746 175.917 176.600 0.106 0.000 0.940 53 K CA -0.530 55.825 56.287 0.114 0.000 0.811 53 K CB 1.830 34.388 32.500 0.097 0.000 1.120 53 K HN 0.664 nan 8.250 nan 0.000 0.428 54 A N 3.409 126.308 122.820 0.132 0.000 2.414 54 A HA 0.672 4.993 4.320 0.002 0.000 0.306 54 A C -1.419 176.237 177.584 0.120 0.000 1.054 54 A CA -0.735 51.366 52.037 0.107 0.000 0.724 54 A CB 0.876 19.937 19.000 0.101 0.000 1.267 54 A HN 0.797 nan 8.150 nan 0.000 0.418 55 I N 1.255 121.884 120.570 0.097 0.000 2.530 55 I HA 0.756 4.927 4.170 0.002 0.000 0.297 55 I C -0.073 176.104 176.117 0.099 0.000 1.011 55 I CA -0.549 60.811 61.300 0.100 0.000 1.107 55 I CB 1.759 39.816 38.000 0.095 0.000 1.285 55 I HN 0.821 nan 8.210 nan 0.000 0.436 56 A N 6.084 128.958 122.820 0.091 0.000 2.374 56 A HA 0.902 5.223 4.320 0.002 0.000 0.305 56 A C -1.195 176.414 177.584 0.041 0.000 1.053 56 A CA -0.461 51.623 52.037 0.079 0.000 0.726 56 A CB 1.474 20.511 19.000 0.062 0.000 1.229 56 A HN 0.862 nan 8.150 nan 0.000 0.431 57 A N 1.636 124.484 122.820 0.045 0.000 2.355 57 A HA 0.732 5.053 4.320 0.002 0.000 0.317 57 A C -0.949 176.509 177.584 -0.210 0.000 1.094 57 A CA -0.492 51.496 52.037 -0.082 0.000 0.764 57 A CB 1.349 20.373 19.000 0.040 0.000 1.230 57 A HN 1.186 nan 8.150 nan 0.000 0.448 58 V N 2.651 122.336 119.914 -0.381 0.000 2.448 58 V HA 0.344 4.465 4.120 0.002 0.000 0.295 58 V C -1.414 174.349 176.094 -0.553 0.000 1.025 58 V CA -0.297 61.789 62.300 -0.357 0.000 0.859 58 V CB 1.071 32.765 31.823 -0.214 0.000 0.988 58 V HN 0.762 nan 8.190 nan 0.000 0.431 59 Y N 3.253 123.474 120.300 -0.131 0.000 2.417 59 Y HA 0.595 5.146 4.550 0.002 0.000 0.336 59 Y C 1.139 176.971 175.900 -0.113 0.000 0.961 59 Y CA -0.334 57.718 58.100 -0.080 0.000 1.215 59 Y CB 1.264 39.711 38.460 -0.021 0.000 1.120 59 Y HN 0.762 nan 8.280 nan 0.000 0.499 60 G N 3.676 112.455 108.800 -0.035 0.000 2.661 60 G HA2 0.148 4.109 3.960 0.002 0.000 0.272 60 G HA3 0.148 4.109 3.960 0.002 0.000 0.272 60 G C -2.605 172.208 174.900 -0.145 0.000 1.296 60 G CA -1.238 43.788 45.100 -0.122 0.000 0.998 60 G HN 0.338 nan 8.290 nan 0.000 0.553 61 P HA 0.178 nan 4.420 nan 0.000 0.262 61 P C -0.547 176.672 177.300 -0.135 0.000 1.199 61 P CA 0.620 63.537 63.100 -0.305 0.000 0.763 61 P CB 0.283 31.573 31.700 -0.683 0.000 0.790 62 K N 1.302 121.660 120.400 -0.070 0.000 2.523 62 K HA 0.409 4.730 4.320 0.002 0.000 0.257 62 K C -0.800 175.796 176.600 -0.006 0.000 0.932 62 K CA -0.998 55.275 56.287 -0.023 0.000 0.812 62 K CB 1.790 34.284 32.500 -0.009 0.000 1.326 62 K HN 0.175 nan 8.250 nan 0.000 0.433 63 E N 2.027 122.231 120.200 0.006 0.000 2.481 63 E HA -0.092 4.259 4.350 0.002 0.000 0.263 63 E C -0.577 176.021 176.600 -0.003 0.000 0.992 63 E CA 0.483 56.888 56.400 0.008 0.000 0.938 63 E CB 0.578 30.284 29.700 0.010 0.000 0.933 63 E HN 0.384 nan 8.360 nan 0.000 0.453 64 M N 2.535 122.130 119.600 -0.009 0.000 2.233 64 M HA 0.115 4.596 4.480 0.002 0.000 0.355 64 M C 1.576 177.855 176.300 -0.035 0.000 1.191 64 M CA 0.061 55.347 55.300 -0.023 0.000 1.101 64 M CB 0.848 33.429 32.600 -0.031 0.000 1.592 64 M HN 0.905 nan 8.290 nan 0.000 0.461 65 H N 3.323 122.371 119.070 -0.036 0.000 2.296 65 H HA -0.050 4.507 4.556 0.002 0.000 0.291 65 H C -1.564 173.729 175.328 -0.058 0.000 1.074 65 H CA 1.781 57.807 56.048 -0.037 0.000 1.176 65 H CB -2.874 26.870 29.762 -0.029 0.000 1.357 65 H HN 0.615 nan 8.280 nan 0.000 0.520 66 P HA 0.363 nan 4.420 nan 0.000 0.297 66 P C 0.353 177.478 177.300 -0.291 0.000 1.342 66 P CA -0.334 62.646 63.100 -0.200 0.000 0.801 66 P CB 1.440 32.959 31.700 -0.302 0.000 0.920 67 R N 2.441 122.852 120.500 -0.149 0.000 2.115 67 R HA -0.137 4.204 4.340 0.002 0.000 0.230 67 R C 2.024 178.276 176.300 -0.081 0.000 1.111 67 R CA 1.089 57.141 56.100 -0.081 0.000 0.976 67 R CB -0.255 30.044 30.300 -0.002 0.000 0.870 67 R HN 0.646 nan 8.270 nan 0.000 0.445 68 H N -0.549 118.528 119.070 0.011 0.000 2.489 68 H HA -0.111 4.446 4.556 0.002 0.000 0.295 68 H C 1.613 176.948 175.328 0.012 0.000 1.082 68 H CA 0.893 56.947 56.048 0.010 0.000 1.295 68 H CB -0.264 29.503 29.762 0.008 0.000 1.380 68 H HN 0.285 nan 8.280 nan 0.000 0.548 69 L N 1.950 123.005 121.223 -0.280 0.000 2.558 69 L HA 0.022 4.363 4.340 0.002 0.000 0.225 69 L C 1.171 178.007 176.870 -0.057 0.000 1.128 69 L CA 0.065 54.827 54.840 -0.129 0.000 0.868 69 L CB 0.064 42.007 42.059 -0.192 0.000 1.006 69 L HN 0.242 nan 8.230 nan 0.000 0.454 70 S N -0.124 115.545 115.700 -0.052 0.000 2.645 70 S HA 0.516 4.987 4.470 0.002 0.000 0.266 70 S C -0.357 174.247 174.600 0.007 0.000 1.258 70 S CA -0.642 57.548 58.200 -0.016 0.000 0.990 70 S CB 1.212 64.404 63.200 -0.014 0.000 0.967 70 S HN 0.080 nan 8.310 nan 0.000 0.556 71 L N 1.376 122.609 121.223 0.016 0.000 2.346 71 L HA 0.444 4.784 4.340 0.002 0.000 0.274 71 L C -1.508 175.375 176.870 0.022 0.000 1.007 71 L CA -2.403 52.450 54.840 0.021 0.000 0.818 71 L CB 2.386 44.459 42.059 0.022 0.000 1.284 71 L HN 0.534 nan 8.230 nan 0.000 0.424 72 P HA -0.117 nan 4.420 nan 0.000 0.225 72 P C 0.205 177.514 177.300 0.014 0.000 1.156 72 P CA 1.140 64.250 63.100 0.018 0.000 0.787 72 P CB 0.296 32.005 31.700 0.015 0.000 0.802 73 D N -2.041 118.368 120.400 0.014 0.000 2.498 73 D HA 0.084 4.725 4.640 0.002 0.000 0.223 73 D C 0.666 176.972 176.300 0.010 0.000 1.125 73 D CA 0.013 54.017 54.000 0.006 0.000 0.835 73 D CB 0.520 41.321 40.800 0.003 0.000 1.086 73 D HN 0.111 nan 8.370 nan 0.000 0.510 74 R N -0.072 120.444 120.500 0.025 0.000 2.855 74 R HA 0.724 5.065 4.340 0.002 0.000 0.266 74 R C -0.941 175.400 176.300 0.068 0.000 1.034 74 R CA -0.878 55.247 56.100 0.042 0.000 0.944 74 R CB 2.005 32.326 30.300 0.034 0.000 1.219 74 R HN 0.026 nan 8.270 nan 0.000 0.474 75 A N 1.104 123.987 122.820 0.105 0.000 2.316 75 A HA 0.461 4.782 4.320 0.002 0.000 0.284 75 A C -0.203 177.413 177.584 0.053 0.000 1.115 75 A CA -0.463 51.634 52.037 0.100 0.000 0.812 75 A CB 0.749 19.840 19.000 0.151 0.000 1.064 75 A HN 0.347 nan 8.150 nan 0.000 0.489 76 V N 3.261 123.193 119.914 0.030 0.000 2.498 76 V HA 0.188 4.309 4.120 0.002 0.000 0.279 76 V C 0.210 176.304 176.094 0.001 0.000 1.048 76 V CA -0.113 62.196 62.300 0.014 0.000 0.967 76 V CB 0.990 32.816 31.823 0.005 0.000 0.988 76 V HN 0.698 nan 8.190 nan 0.000 0.473 77 L N 6.281 127.504 121.223 0.000 0.000 2.276 77 L HA 0.506 4.847 4.340 0.002 0.000 0.286 77 L C 0.249 177.108 176.870 -0.018 0.000 1.061 77 L CA -0.306 54.524 54.840 -0.017 0.000 0.807 77 L CB 0.950 43.003 42.059 -0.010 0.000 1.177 77 L HN 0.581 nan 8.230 nan 0.000 0.429 78 R N 2.968 123.443 120.500 -0.043 0.000 2.288 78 R HA 0.547 4.888 4.340 0.002 0.000 0.326 78 R C -1.173 175.093 176.300 -0.056 0.000 0.959 78 R CA -0.454 55.631 56.100 -0.025 0.000 0.834 78 R CB 1.873 32.166 30.300 -0.011 0.000 1.157 78 R HN 0.297 nan 8.270 nan 0.000 0.470 79 V N 3.379 123.300 119.914 0.012 0.000 2.555 79 V HA 0.499 4.620 4.120 0.002 0.000 0.302 79 V C -0.134 176.043 176.094 0.139 0.000 1.038 79 V CA -0.841 61.481 62.300 0.038 0.000 0.887 79 V CB 1.895 33.739 31.823 0.036 0.000 0.991 79 V HN 0.629 nan 8.190 nan 0.000 0.434 80 R N 3.179 123.812 120.500 0.222 0.000 2.435 80 R HA 0.388 4.729 4.340 0.002 0.000 0.308 80 R C -1.901 174.563 176.300 0.274 0.000 0.975 80 R CA -0.612 55.653 56.100 0.275 0.000 0.867 80 R CB 1.335 31.861 30.300 0.377 0.000 1.171 80 R HN 0.765 nan 8.270 nan 0.000 0.470 81 Y N 4.881 125.256 120.300 0.125 0.000 2.341 81 Y HA 0.318 4.869 4.550 0.001 0.000 0.340 81 Y C -1.142 174.851 175.900 0.155 0.000 0.997 81 Y CA -0.158 58.007 58.100 0.108 0.000 1.149 81 Y CB 0.531 39.025 38.460 0.055 0.000 1.171 81 Y HN 0.546 nan 8.280 nan 0.000 0.494 82 H N 7.515 126.295 119.070 -0.484 0.000 2.894 82 H HA 0.426 4.983 4.556 0.002 0.000 0.367 82 H C -1.493 173.549 175.328 -0.477 0.000 1.144 82 H CA -0.935 54.885 56.048 -0.380 0.000 1.180 82 H CB 1.577 31.234 29.762 -0.174 0.000 1.758 82 H HN 0.762 nan 8.280 nan 0.000 0.541 83 M N 3.648 122.678 119.600 -0.951 0.000 2.205 83 M HA 0.159 4.640 4.480 0.002 0.000 0.344 83 M C 0.439 176.278 176.300 -0.768 0.000 1.085 83 M CA -0.958 53.933 55.300 -0.681 0.000 1.001 83 M CB 1.658 33.989 32.600 -0.449 0.000 1.626 83 M HN 0.643 nan 8.290 nan 0.000 0.442 84 T N -0.138 114.106 114.554 -0.517 0.000 2.926 84 T HA 0.188 4.539 4.350 0.002 0.000 0.307 84 T C -2.095 172.223 174.700 -0.637 0.000 1.059 84 T CA -1.256 60.478 62.100 -0.610 0.000 1.122 84 T CB 0.395 68.735 68.868 -0.881 0.000 0.972 84 T HN 0.398 nan 8.240 nan 0.000 0.545 85 P HA 0.004 nan 4.420 nan 0.000 0.221 85 P C 0.533 177.710 177.300 -0.206 0.000 1.145 85 P CA 0.724 63.639 63.100 -0.308 0.000 0.795 85 P CB -0.200 31.407 31.700 -0.155 0.000 0.775 86 F N -2.593 117.343 119.950 -0.023 0.000 2.684 86 F HA 0.407 4.934 4.527 0.001 0.000 0.298 86 F C 1.330 177.120 175.800 -0.016 0.000 1.120 86 F CA -0.578 57.413 58.000 -0.014 0.000 1.332 86 F CB -1.396 37.602 39.000 -0.004 0.000 0.986 86 F HN -0.182 nan 8.300 nan 0.000 0.524 87 S N -1.171 114.514 115.700 -0.024 0.000 2.470 87 S HA 0.082 4.553 4.470 0.002 0.000 0.225 87 S C 0.934 175.552 174.600 0.030 0.000 1.006 87 S CA 0.638 58.847 58.200 0.016 0.000 0.934 87 S CB -0.842 62.300 63.200 -0.096 0.000 0.778 87 S HN 0.467 nan 8.310 nan 0.000 0.517 88 T N -1.033 113.530 114.554 0.015 0.000 2.841 88 T HA 0.453 4.804 4.350 0.002 0.000 0.276 88 T C 0.097 174.819 174.700 0.036 0.000 1.003 88 T CA -0.632 61.479 62.100 0.018 0.000 0.995 88 T CB 0.796 69.659 68.868 -0.008 0.000 1.260 88 T HN -0.122 nan 8.240 nan 0.000 0.581 89 D N 0.247 120.665 120.400 0.030 0.000 2.091 89 D HA 0.001 4.642 4.640 0.002 0.000 0.199 89 D C 0.421 176.739 176.300 0.031 0.000 0.980 89 D CA 1.060 55.080 54.000 0.034 0.000 0.831 89 D CB 0.173 40.992 40.800 0.032 0.000 0.987 89 D HN 0.508 nan 8.370 nan 0.000 0.460 90 E N 1.469 121.680 120.200 0.020 0.000 2.259 90 E HA 0.125 4.475 4.350 0.002 0.000 0.281 90 E C 0.110 176.716 176.600 0.010 0.000 1.027 90 E CA -0.351 56.059 56.400 0.015 0.000 0.838 90 E CB 1.666 31.371 29.700 0.008 0.000 1.066 90 E HN 0.050 nan 8.360 nan 0.000 0.401 91 R N 2.112 122.621 120.500 0.016 0.000 2.473 91 R HA -0.018 4.323 4.340 0.002 0.000 0.315 91 R C -0.042 176.247 176.300 -0.017 0.000 0.972 91 R CA 0.246 56.351 56.100 0.009 0.000 1.047 91 R CB -0.043 30.272 30.300 0.024 0.000 0.932 91 R HN 0.383 nan 8.270 nan 0.000 0.411 92 K N 4.242 124.613 120.400 -0.048 0.000 2.298 92 K HA 0.012 4.333 4.320 0.002 0.000 0.280 92 K C 0.101 176.661 176.600 -0.066 0.000 1.032 92 K CA -0.409 55.836 56.287 -0.069 0.000 0.958 92 K CB 0.340 32.770 32.500 -0.117 0.000 0.978 92 K HN 0.768 nan 8.250 nan 0.000 0.472 93 N N 3.643 122.317 118.700 -0.043 0.000 2.468 93 N HA 0.036 4.777 4.740 0.002 0.000 0.265 93 N C -1.382 174.115 175.510 -0.023 0.000 1.199 93 N CA -1.802 51.233 53.050 -0.025 0.000 0.928 93 N CB 1.448 39.928 38.487 -0.010 0.000 1.059 93 N HN 0.430 nan 8.380 nan 0.000 0.467 94 P HA -0.084 nan 4.420 nan 0.000 0.219 94 P C -0.044 177.351 177.300 0.158 0.000 1.146 94 P CA 0.607 63.762 63.100 0.091 0.000 0.808 94 P CB -0.002 31.736 31.700 0.063 0.000 0.779 95 A N 1.792 124.651 122.820 0.065 0.000 2.546 95 A HA 0.221 4.542 4.320 0.002 0.000 0.243 95 A C -2.035 175.590 177.584 0.069 0.000 1.063 95 A CA -0.719 51.348 52.037 0.051 0.000 0.757 95 A CB -1.226 17.787 19.000 0.023 0.000 0.991 95 A HN 0.118 nan 8.150 nan 0.000 0.503 96 P HA 0.136 nan 4.420 nan 0.000 0.267 96 P C 0.053 177.388 177.300 0.058 0.000 1.209 96 P CA 0.175 63.333 63.100 0.095 0.000 0.763 96 P CB 0.725 32.477 31.700 0.086 0.000 0.816 97 S N 3.143 118.875 115.700 0.053 0.000 2.652 97 S HA 0.319 4.790 4.470 0.002 0.000 0.270 97 S C 1.278 175.901 174.600 0.039 0.000 1.243 97 S CA -0.717 57.504 58.200 0.034 0.000 0.999 97 S CB 1.211 64.423 63.200 0.021 0.000 0.973 97 S HN 0.299 nan 8.310 nan 0.000 0.544 98 R N 0.450 120.964 120.500 0.023 0.000 2.091 98 R HA -0.112 4.229 4.340 0.002 0.000 0.238 98 R C 2.538 178.850 176.300 0.020 0.000 1.136 98 R CA 1.609 57.720 56.100 0.019 0.000 0.959 98 R CB -0.433 29.871 30.300 0.007 0.000 0.856 98 R HN 0.678 nan 8.270 nan 0.000 0.437 99 R N 1.327 121.839 120.500 0.019 0.000 2.083 99 R HA -0.182 4.159 4.340 0.002 0.000 0.237 99 R C 1.907 178.237 176.300 0.050 0.000 1.137 99 R CA 1.808 57.919 56.100 0.018 0.000 0.951 99 R CB -0.033 30.279 30.300 0.019 0.000 0.851 99 R HN 0.339 nan 8.270 nan 0.000 0.434 100 E N -0.097 120.170 120.200 0.111 0.000 2.106 100 E HA -0.178 4.173 4.350 0.002 0.000 0.192 100 E C 2.009 178.710 176.600 0.168 0.000 0.984 100 E CA 1.242 57.778 56.400 0.228 0.000 0.806 100 E CB -0.044 29.778 29.700 0.204 0.000 0.750 100 E HN 0.402 nan 8.360 nan 0.000 0.458 101 I N 1.066 121.693 120.570 0.095 0.000 2.252 101 I HA -0.244 3.927 4.170 0.002 0.000 0.245 101 I C 2.655 178.793 176.117 0.035 0.000 1.102 101 I CA 1.080 62.421 61.300 0.068 0.000 1.385 101 I CB -0.149 37.879 38.000 0.047 0.000 1.064 101 I HN 0.114 nan 8.210 nan 0.000 0.414 102 E N 1.328 121.533 120.200 0.009 0.000 2.077 102 E HA -0.206 4.145 4.350 0.002 0.000 0.193 102 E C 2.354 178.919 176.600 -0.057 0.000 0.989 102 E CA 1.190 57.577 56.400 -0.021 0.000 0.800 102 E CB 0.009 29.690 29.700 -0.031 0.000 0.746 102 E HN 0.461 nan 8.360 nan 0.000 0.452 103 L N 0.522 121.681 121.223 -0.108 0.000 2.141 103 L HA -0.121 4.220 4.340 0.002 0.000 0.209 103 L C 2.679 179.446 176.870 -0.172 0.000 1.094 103 L CA 0.719 55.407 54.840 -0.253 0.000 0.763 103 L CB -0.321 41.376 42.059 -0.603 0.000 0.908 103 L HN 0.104 nan 8.230 nan 0.000 0.437 104 S N -0.130 115.559 115.700 -0.018 0.000 2.365 104 S HA -0.245 4.225 4.470 0.002 0.000 0.225 104 S C 2.010 176.624 174.600 0.023 0.000 1.039 104 S CA 1.535 59.775 58.200 0.067 0.000 1.033 104 S CB -0.180 63.094 63.200 0.123 0.000 0.887 104 S HN 0.331 nan 8.310 nan 0.000 0.447 105 K N 1.022 121.426 120.400 0.006 0.000 2.002 105 K HA -0.080 4.240 4.320 0.002 0.000 0.209 105 K C 2.046 178.637 176.600 -0.016 0.000 1.048 105 K CA 1.426 57.713 56.287 0.001 0.000 0.930 105 K CB -0.389 32.110 32.500 -0.001 0.000 0.714 105 K HN 0.215 nan 8.250 nan 0.000 0.438 106 V N 1.972 121.863 119.914 -0.039 0.000 2.332 106 V HA -0.281 3.840 4.120 0.002 0.000 0.248 106 V C 2.378 178.444 176.094 -0.046 0.000 1.055 106 V CA 1.854 64.126 62.300 -0.047 0.000 1.038 106 V CB -0.368 31.409 31.823 -0.077 0.000 0.651 106 V HN 0.321 nan 8.190 nan 0.000 0.450 107 I N -0.629 119.905 120.570 -0.060 0.000 2.252 107 I HA -0.221 3.950 4.170 0.002 0.000 0.245 107 I C 2.753 178.863 176.117 -0.012 0.000 1.102 107 I CA 1.550 62.826 61.300 -0.041 0.000 1.385 107 I CB -0.455 37.524 38.000 -0.034 0.000 1.064 107 I HN 0.212 nan 8.210 nan 0.000 0.414 108 R N 1.243 121.743 120.500 -0.001 0.000 2.083 108 R HA -0.203 4.138 4.340 0.002 0.000 0.237 108 R C 2.149 178.450 176.300 0.002 0.000 1.137 108 R CA 1.814 57.917 56.100 0.005 0.000 0.951 108 R CB -0.140 30.168 30.300 0.012 0.000 0.851 108 R HN 0.403 nan 8.270 nan 0.000 0.434 109 E N -0.160 120.040 120.200 -0.000 0.000 2.077 109 E HA -0.195 4.156 4.350 0.002 0.000 0.193 109 E C 1.974 178.576 176.600 0.004 0.000 0.989 109 E CA 1.098 57.499 56.400 0.002 0.000 0.800 109 E CB -0.136 29.565 29.700 0.001 0.000 0.746 109 E HN 0.457 nan 8.360 nan 0.000 0.452 110 A N 1.386 124.205 122.820 -0.001 0.000 1.883 110 A HA -0.197 4.124 4.320 0.002 0.000 0.217 110 A C 2.220 179.806 177.584 0.003 0.000 1.186 110 A CA 1.302 53.340 52.037 0.000 0.000 0.624 110 A CB -0.705 18.289 19.000 -0.011 0.000 0.822 110 A HN 0.139 nan 8.150 nan 0.000 0.444 111 L N -1.121 120.102 121.223 0.001 0.000 2.109 111 L HA -0.145 4.196 4.340 0.002 0.000 0.207 111 L C 2.513 179.390 176.870 0.011 0.000 1.086 111 L CA 1.326 56.169 54.840 0.005 0.000 0.760 111 L CB -0.536 41.523 42.059 -0.001 0.000 0.910 111 L HN 0.445 nan 8.230 nan 0.000 0.437 112 E N 0.009 120.216 120.200 0.011 0.000 2.160 112 E HA -0.204 4.147 4.350 0.002 0.000 0.195 112 E C 2.203 178.813 176.600 0.017 0.000 0.991 112 E CA 1.477 57.887 56.400 0.016 0.000 0.810 112 E CB 0.015 29.723 29.700 0.013 0.000 0.742 112 E HN 0.523 nan 8.360 nan 0.000 0.466 113 S N -0.517 115.191 115.700 0.015 0.000 2.522 113 S HA 0.103 4.574 4.470 0.002 0.000 0.227 113 S C 1.694 176.304 174.600 0.017 0.000 0.986 113 S CA 0.546 58.755 58.200 0.015 0.000 0.929 113 S CB 0.562 63.770 63.200 0.013 0.000 0.769 113 S HN 0.251 nan 8.310 nan 0.000 0.529 114 A N 1.074 123.906 122.820 0.020 0.000 1.984 114 A HA 0.552 4.873 4.320 0.002 0.000 0.203 114 A C 0.770 178.374 177.584 0.034 0.000 1.292 114 A CA 0.121 52.173 52.037 0.025 0.000 0.782 114 A CB -0.174 18.840 19.000 0.024 0.000 0.924 114 A HN 0.346 nan 8.150 nan 0.000 0.475 115 V N 1.999 121.936 119.914 0.037 0.000 2.572 115 V HA 0.112 4.233 4.120 0.002 0.000 0.291 115 V C 0.196 176.330 176.094 0.066 0.000 1.039 115 V CA 0.071 62.404 62.300 0.056 0.000 1.055 115 V CB 0.881 32.735 31.823 0.052 0.000 0.969 115 V HN 0.415 nan 8.190 nan 0.000 0.482 116 L N 6.026 127.302 121.223 0.087 0.000 2.391 116 L HA 0.088 4.429 4.340 0.002 0.000 0.249 116 L C 1.402 178.328 176.870 0.094 0.000 1.308 116 L CA -0.235 54.642 54.840 0.063 0.000 1.209 116 L CB 0.167 42.245 42.059 0.032 0.000 1.401 116 L HN 0.791 nan 8.230 nan 0.000 0.416 117 V N -1.746 118.226 119.914 0.097 0.000 2.594 117 V HA -0.197 3.924 4.120 0.002 0.000 0.253 117 V C 1.918 178.060 176.094 0.080 0.000 1.069 117 V CA 1.209 63.593 62.300 0.139 0.000 1.082 117 V CB -0.462 31.415 31.823 0.091 0.000 0.680 117 V HN 0.565 nan 8.190 nan 0.000 0.469 118 E N 0.898 121.098 120.200 0.000 0.000 2.209 118 E HA -0.131 4.220 4.350 0.002 0.000 0.196 118 E C 1.822 178.338 176.600 -0.139 0.000 0.993 118 E CA 1.167 57.539 56.400 -0.046 0.000 0.819 118 E CB -0.511 29.160 29.700 -0.049 0.000 0.745 118 E HN 0.509 nan 8.360 nan 0.000 0.477 119 L N -0.793 120.253 121.223 -0.296 0.000 2.362 119 L HA -0.057 4.284 4.340 0.002 0.000 0.219 119 L C 0.141 176.488 176.870 -0.871 0.000 1.134 119 L CA 1.233 55.666 54.840 -0.678 0.000 0.807 119 L CB -0.049 41.387 42.059 -1.037 0.000 0.927 119 L HN 0.069 nan 8.230 nan 0.000 0.447 120 F N -0.931 119.018 119.950 -0.001 0.000 2.622 120 F HA 0.381 4.909 4.527 0.002 0.000 0.338 120 F C -2.241 173.558 175.800 -0.001 0.000 1.334 120 F CA -2.383 55.616 58.000 -0.001 0.000 1.179 120 F CB 0.084 39.083 39.000 -0.002 0.000 1.471 120 F HN -0.177 nan 8.300 nan 0.000 0.576 121 P HA 0.162 nan 4.420 nan 0.000 0.272 121 P C 0.307 177.651 177.300 0.073 0.000 1.223 121 P CA -0.017 63.121 63.100 0.064 0.000 0.784 121 P CB 0.616 32.332 31.700 0.027 0.000 0.923 122 R N -2.241 118.290 120.500 0.052 0.000 3.989 122 R HA -0.114 4.227 4.340 0.002 0.000 0.377 122 R C 0.306 176.630 176.300 0.039 0.000 1.158 122 R CA 1.439 57.561 56.100 0.038 0.000 1.035 122 R CB -3.209 27.111 30.300 0.032 0.000 1.557 122 R HN 0.750 nan 8.270 nan 0.000 0.551 123 T N -3.188 111.400 114.554 0.057 0.000 2.942 123 T HA 0.864 5.215 4.350 0.002 0.000 0.289 123 T C -0.106 174.604 174.700 0.018 0.000 1.044 123 T CA -0.234 61.889 62.100 0.039 0.000 1.023 123 T CB 2.893 71.796 68.868 0.058 0.000 1.123 123 T HN 0.330 nan 8.240 nan 0.000 0.512 124 A N 1.592 124.406 122.820 -0.009 0.000 2.342 124 A HA 0.768 5.089 4.320 0.002 0.000 0.323 124 A C -0.472 177.080 177.584 -0.053 0.000 1.125 124 A CA -1.031 50.993 52.037 -0.023 0.000 0.785 124 A CB 0.486 19.474 19.000 -0.019 0.000 1.221 124 A HN 0.885 nan 8.150 nan 0.000 0.463 125 I N 2.429 122.958 120.570 -0.067 0.000 2.330 125 I HA 0.242 4.413 4.170 0.002 0.000 0.289 125 I C -0.946 175.095 176.117 -0.126 0.000 1.001 125 I CA -0.552 60.686 61.300 -0.104 0.000 1.193 125 I CB 1.609 39.539 38.000 -0.116 0.000 1.345 125 I HN 0.505 nan 8.210 nan 0.000 0.461 126 D N 6.421 126.726 120.400 -0.158 0.000 2.232 126 D HA 0.373 5.014 4.640 0.002 0.000 0.242 126 D C -0.538 175.478 176.300 -0.473 0.000 1.093 126 D CA -0.065 53.723 54.000 -0.353 0.000 0.845 126 D CB 2.310 42.887 40.800 -0.372 0.000 1.124 126 D HN 0.045 nan 8.370 nan 0.000 0.467 127 V N 3.706 123.280 119.914 -0.567 0.000 2.380 127 V HA 0.368 4.489 4.120 0.002 0.000 0.286 127 V C -0.567 175.306 176.094 -0.369 0.000 1.015 127 V CA -0.779 61.297 62.300 -0.373 0.000 0.834 127 V CB 0.345 32.073 31.823 -0.159 0.000 1.009 127 V HN 0.342 nan 8.190 nan 0.000 0.428 128 F N 1.913 121.927 119.950 0.107 0.000 2.427 128 F HA 0.611 5.139 4.527 0.002 0.000 0.346 128 F C 0.751 176.596 175.800 0.075 0.000 1.120 128 F CA -0.531 57.527 58.000 0.097 0.000 1.033 128 F CB 2.035 41.110 39.000 0.125 0.000 1.126 128 F HN 0.281 nan 8.300 nan 0.000 0.462 129 T N 3.169 117.875 114.554 0.254 0.000 2.829 129 T HA 0.360 4.711 4.350 0.002 0.000 0.280 129 T C -0.756 173.995 174.700 0.084 0.000 0.999 129 T CA -0.705 61.484 62.100 0.149 0.000 0.983 129 T CB 1.108 70.067 68.868 0.151 0.000 0.968 129 T HN 0.390 nan 8.240 nan 0.000 0.446 130 E N 2.770 123.000 120.200 0.050 0.000 2.241 130 E HA 0.339 4.690 4.350 0.002 0.000 0.263 130 E C -0.884 175.689 176.600 -0.045 0.000 0.882 130 E CA -0.714 55.683 56.400 -0.005 0.000 0.769 130 E CB 2.106 31.835 29.700 0.049 0.000 1.185 130 E HN 0.416 nan 8.360 nan 0.000 0.415 131 I N 3.652 124.128 120.570 -0.157 0.000 2.396 131 I HA 0.005 4.176 4.170 0.002 0.000 0.289 131 I C 1.447 177.517 176.117 -0.079 0.000 1.056 131 I CA 0.375 61.609 61.300 -0.110 0.000 1.365 131 I CB 0.464 38.365 38.000 -0.164 0.000 1.407 131 I HN 0.506 nan 8.210 nan 0.000 0.509 132 L N 5.061 126.294 121.223 0.016 0.000 2.298 132 L HA 0.211 4.552 4.340 0.002 0.000 0.209 132 L C 0.347 177.286 176.870 0.114 0.000 1.084 132 L CA 0.375 55.271 54.840 0.093 0.000 0.816 132 L CB -0.262 41.882 42.059 0.142 0.000 0.967 132 L HN 0.560 nan 8.230 nan 0.000 0.460 133 Q N -0.143 119.701 119.800 0.073 0.000 2.268 133 Q HA 0.618 4.959 4.340 0.002 0.000 0.266 133 Q C -1.172 174.856 176.000 0.047 0.000 1.006 133 Q CA -0.351 55.494 55.803 0.070 0.000 0.824 133 Q CB 2.833 31.620 28.738 0.081 0.000 1.306 133 Q HN 0.163 nan 8.270 nan 0.000 0.424 134 A N 1.675 124.515 122.820 0.033 0.000 2.276 134 A HA 0.523 4.844 4.320 0.002 0.000 0.316 134 A C -0.523 177.084 177.584 0.039 0.000 1.229 134 A CA -0.197 51.858 52.037 0.031 0.000 0.851 134 A CB 0.534 19.540 19.000 0.011 0.000 1.165 134 A HN 0.699 nan 8.150 nan 0.000 0.513 135 D N 1.098 121.525 120.400 0.045 0.000 2.940 135 D HA 0.468 5.109 4.640 0.002 0.000 0.366 135 D C -0.001 176.324 176.300 0.042 0.000 1.446 135 D CA 0.994 55.022 54.000 0.045 0.000 0.780 135 D CB 0.109 40.941 40.800 0.053 0.000 1.206 135 D HN 1.463 nan 8.370 nan 0.000 0.454 136 A N -0.932 121.908 122.820 0.034 0.000 2.435 136 A HA 0.344 4.665 4.320 0.002 0.000 0.686 136 A C 1.347 178.947 177.584 0.027 0.000 0.138 136 A CA 0.625 52.677 52.037 0.025 0.000 0.024 136 A CB -1.309 17.703 19.000 0.021 0.000 3.974 136 A HN 1.376 nan 8.150 nan 0.000 0.548 137 G N 0.184 108.991 108.800 0.010 0.000 2.155 137 G HA2 -0.063 3.898 3.960 0.002 0.000 0.257 137 G HA3 -0.063 3.898 3.960 0.002 0.000 0.257 137 G C 1.609 176.514 174.900 0.009 0.000 0.983 137 G CA 1.713 46.812 45.100 -0.002 0.000 0.676 137 G HN 2.555 nan 8.290 nan 0.000 0.528 138 S N 0.630 116.358 115.700 0.047 0.000 2.382 138 S HA -0.195 4.275 4.470 0.002 0.000 0.228 138 S C 2.264 176.948 174.600 0.140 0.000 1.027 138 S CA 1.597 59.861 58.200 0.106 0.000 0.991 138 S CB -0.417 62.875 63.200 0.155 0.000 0.823 138 S HN 1.048 nan 8.310 nan 0.000 0.469 139 R N 1.703 122.224 120.500 0.036 0.000 2.105 139 R HA -0.040 4.301 4.340 0.002 0.000 0.239 139 R C 2.111 178.358 176.300 -0.088 0.000 1.135 139 R CA 1.660 57.682 56.100 -0.130 0.000 0.967 139 R CB -0.813 29.317 30.300 -0.283 0.000 0.861 139 R HN 0.441 nan 8.270 nan 0.000 0.442 140 L N 0.831 122.003 121.223 -0.085 0.000 2.095 140 L HA -0.055 4.286 4.340 0.002 0.000 0.204 140 L C 2.588 179.344 176.870 -0.189 0.000 1.080 140 L CA 0.542 55.307 54.840 -0.124 0.000 0.759 140 L CB -0.242 41.745 42.059 -0.120 0.000 0.914 140 L HN -0.001 nan 8.230 nan 0.000 0.439 141 V N -0.745 119.072 119.914 -0.161 0.000 2.343 141 V HA -0.308 3.812 4.120 0.002 0.000 0.247 141 V C 2.741 178.733 176.094 -0.169 0.000 1.051 141 V CA 2.030 64.175 62.300 -0.257 0.000 1.036 141 V CB -0.502 31.298 31.823 -0.037 0.000 0.654 141 V HN 0.527 nan 8.190 nan 0.000 0.451 142 S N 0.121 115.820 115.700 -0.002 0.000 2.348 142 S HA -0.216 4.255 4.470 0.002 0.000 0.221 142 S C 2.011 176.620 174.600 0.015 0.000 1.033 142 S CA 2.040 60.288 58.200 0.081 0.000 1.010 142 S CB -0.416 62.963 63.200 0.299 0.000 0.891 142 S HN 0.421 nan 8.310 nan 0.000 0.442 143 L N 1.276 122.480 121.223 -0.033 0.000 2.079 143 L HA 0.044 4.385 4.340 0.002 0.000 0.210 143 L C 2.376 179.193 176.870 -0.090 0.000 1.081 143 L CA 2.016 56.824 54.840 -0.053 0.000 0.752 143 L CB -0.674 41.342 42.059 -0.072 0.000 0.896 143 L HN 0.430 nan 8.230 nan 0.000 0.433 144 M N -1.344 118.133 119.600 -0.204 0.000 2.156 144 M HA -0.093 4.388 4.480 0.002 0.000 0.264 144 M C 2.287 178.529 176.300 -0.097 0.000 1.067 144 M CA 1.456 56.609 55.300 -0.246 0.000 1.131 144 M CB -0.504 31.709 32.600 -0.644 0.000 1.368 144 M HN 0.420 nan 8.290 nan 0.000 0.416 145 A N 0.634 123.406 122.820 -0.079 0.000 1.902 145 A HA -0.082 4.239 4.320 0.002 0.000 0.217 145 A C 2.364 179.983 177.584 0.058 0.000 1.181 145 A CA 1.977 54.070 52.037 0.093 0.000 0.623 145 A CB -0.905 18.166 19.000 0.118 0.000 0.818 145 A HN 0.485 nan 8.150 nan 0.000 0.443 146 A N -0.730 122.105 122.820 0.024 0.000 1.858 146 A HA -0.133 4.188 4.320 0.002 0.000 0.216 146 A C 2.497 180.084 177.584 0.006 0.000 1.190 146 A CA 2.283 54.328 52.037 0.013 0.000 0.617 146 A CB -1.210 17.797 19.000 0.011 0.000 0.827 146 A HN 0.625 nan 8.150 nan 0.000 0.443 147 S N -0.468 115.237 115.700 0.008 0.000 2.372 147 S HA -0.181 4.290 4.470 0.002 0.000 0.227 147 S C 1.934 176.554 174.600 0.033 0.000 1.044 147 S CA 1.841 60.052 58.200 0.019 0.000 1.050 147 S CB -0.529 62.685 63.200 0.023 0.000 0.901 147 S HN 0.453 nan 8.310 nan 0.000 0.447 148 L N 0.832 122.088 121.223 0.054 0.000 2.109 148 L HA 0.028 4.369 4.340 0.002 0.000 0.207 148 L C 2.906 179.795 176.870 0.032 0.000 1.086 148 L CA 1.046 55.923 54.840 0.062 0.000 0.760 148 L CB -0.601 41.525 42.059 0.113 0.000 0.910 148 L HN 0.416 nan 8.230 nan 0.000 0.437 149 A N 0.060 122.892 122.820 0.021 0.000 1.933 149 A HA -0.150 4.171 4.320 0.002 0.000 0.218 149 A C 2.246 179.806 177.584 -0.039 0.000 1.175 149 A CA 1.337 53.365 52.037 -0.015 0.000 0.628 149 A CB -0.622 18.361 19.000 -0.029 0.000 0.814 149 A HN 0.349 nan 8.150 nan 0.000 0.444 150 L N -0.831 120.375 121.223 -0.030 0.000 2.046 150 L HA -0.185 4.156 4.340 0.002 0.000 0.208 150 L C 3.066 179.924 176.870 -0.019 0.000 1.077 150 L CA 1.117 55.936 54.840 -0.036 0.000 0.747 150 L CB -0.466 41.580 42.059 -0.022 0.000 0.896 150 L HN 0.419 nan 8.230 nan 0.000 0.432 151 A N -0.402 122.419 122.820 0.001 0.000 1.930 151 A HA -0.267 4.054 4.320 0.002 0.000 0.217 151 A C 1.962 179.545 177.584 -0.001 0.000 1.175 151 A CA 1.976 54.018 52.037 0.009 0.000 0.627 151 A CB -0.583 18.430 19.000 0.020 0.000 0.815 151 A HN 0.427 nan 8.150 nan 0.000 0.443 152 D N -0.149 120.246 120.400 -0.008 0.000 2.178 152 D HA 0.006 4.647 4.640 0.002 0.000 0.201 152 D C 1.815 178.097 176.300 -0.030 0.000 0.980 152 D CA 1.324 55.315 54.000 -0.015 0.000 0.842 152 D CB -0.137 40.653 40.800 -0.017 0.000 0.948 152 D HN 0.340 nan 8.370 nan 0.000 0.472 153 A N -0.766 122.026 122.820 -0.046 0.000 2.206 153 A HA 0.385 4.706 4.320 0.002 0.000 0.211 153 A C 1.811 179.369 177.584 -0.043 0.000 1.158 153 A CA 1.018 53.018 52.037 -0.063 0.000 0.761 153 A CB -0.576 18.365 19.000 -0.099 0.000 0.801 153 A HN 0.443 nan 8.150 nan 0.000 0.473 154 G N -0.776 108.013 108.800 -0.019 0.000 2.160 154 G HA2 -0.227 3.734 3.960 0.002 0.000 0.244 154 G HA3 -0.227 3.734 3.960 0.002 0.000 0.244 154 G C 0.026 174.939 174.900 0.020 0.000 1.022 154 G CA 0.272 45.374 45.100 0.004 0.000 0.741 154 G HN 0.475 nan 8.290 nan 0.000 0.508 155 I N 1.668 122.240 120.570 0.003 0.000 2.396 155 I HA 0.240 4.411 4.170 0.002 0.000 0.289 155 I C -1.686 174.484 176.117 0.088 0.000 1.056 155 I CA -2.149 59.169 61.300 0.030 0.000 1.365 155 I CB 1.109 39.083 38.000 -0.043 0.000 1.407 155 I HN -0.107 nan 8.210 nan 0.000 0.509 156 P HA 0.200 nan 4.420 nan 0.000 0.267 156 P C -0.817 176.543 177.300 0.100 0.000 1.205 156 P CA 0.245 63.416 63.100 0.119 0.000 0.765 156 P CB 0.517 32.294 31.700 0.129 0.000 0.828 157 M N 1.922 121.563 119.600 0.068 0.000 2.593 157 M HA 0.382 4.863 4.480 0.002 0.000 0.290 157 M C 1.303 177.631 176.300 0.048 0.000 1.244 157 M CA -0.775 54.560 55.300 0.057 0.000 0.857 157 M CB 2.709 35.340 32.600 0.053 0.000 1.738 157 M HN 0.161 nan 8.290 nan 0.000 0.461 158 R N 0.279 120.803 120.500 0.040 0.000 2.096 158 R HA -0.036 4.304 4.340 0.002 0.000 0.235 158 R C -0.049 176.277 176.300 0.043 0.000 1.127 158 R CA 1.254 57.374 56.100 0.033 0.000 0.968 158 R CB 0.022 30.336 30.300 0.023 0.000 0.861 158 R HN 0.584 nan 8.270 nan 0.000 0.440 159 D N -2.412 118.019 120.400 0.053 0.000 2.710 159 D HA 0.230 4.871 4.640 0.002 0.000 0.276 159 D C -1.200 175.160 176.300 0.100 0.000 1.267 159 D CA -0.584 53.467 54.000 0.083 0.000 0.772 159 D CB 0.882 41.712 40.800 0.050 0.000 1.299 159 D HN -0.182 nan 8.370 nan 0.000 0.421 160 L N 0.857 122.187 121.223 0.178 0.000 2.466 160 L HA 0.463 4.804 4.340 0.002 0.000 0.257 160 L C 0.282 177.233 176.870 0.136 0.000 1.189 160 L CA -0.544 54.401 54.840 0.174 0.000 0.813 160 L CB 0.484 42.689 42.059 0.244 0.000 1.118 160 L HN 0.330 nan 8.230 nan 0.000 0.471 161 I N 1.131 121.756 120.570 0.092 0.000 2.404 161 I HA 0.525 4.696 4.170 0.002 0.000 0.293 161 I C -0.163 175.981 176.117 0.044 0.000 0.992 161 I CA -0.278 61.044 61.300 0.038 0.000 1.149 161 I CB 1.805 39.808 38.000 0.005 0.000 1.315 161 I HN 0.597 nan 8.210 nan 0.000 0.446 162 A N 4.440 127.273 122.820 0.021 0.000 2.386 162 A HA 0.954 5.275 4.320 0.002 0.000 0.311 162 A C -0.387 177.181 177.584 -0.027 0.000 1.068 162 A CA -0.517 51.533 52.037 0.022 0.000 0.743 162 A CB 1.739 20.799 19.000 0.099 0.000 1.258 162 A HN 0.820 nan 8.150 nan 0.000 0.429 163 G N -0.524 108.244 108.800 -0.053 0.000 2.690 163 G HA2 0.784 4.745 3.960 0.002 0.000 0.291 163 G HA3 0.784 4.745 3.960 0.002 0.000 0.291 163 G C -1.152 173.716 174.900 -0.053 0.000 1.403 163 G CA -0.019 45.046 45.100 -0.059 0.000 0.864 163 G HN 1.894 nan 8.290 nan 0.000 0.480 164 V N -2.368 117.517 119.914 -0.048 0.000 3.048 164 V HA 0.863 4.984 4.120 0.002 0.000 0.303 164 V C 0.056 176.116 176.094 -0.058 0.000 1.214 164 V CA -1.038 61.240 62.300 -0.036 0.000 0.984 164 V CB 1.241 33.060 31.823 -0.007 0.000 1.054 164 V HN 1.779 nan 8.190 nan 0.000 0.430 165 A N 2.291 125.082 122.820 -0.049 0.000 2.347 165 A HA 0.729 5.050 4.320 0.002 0.000 0.287 165 A C -0.175 177.387 177.584 -0.036 0.000 1.199 165 A CA -0.308 51.693 52.037 -0.061 0.000 0.851 165 A CB 0.803 19.775 19.000 -0.048 0.000 1.118 165 A HN 1.553 nan 8.150 nan 0.000 0.525 166 V N 2.901 122.785 119.914 -0.049 0.000 2.837 166 V HA 0.902 5.023 4.120 0.002 0.000 0.310 166 V C 0.623 176.709 176.094 -0.014 0.000 1.059 166 V CA 0.771 63.061 62.300 -0.018 0.000 1.004 166 V CB 1.841 33.661 31.823 -0.006 0.000 1.045 166 V HN 1.369 nan 8.190 nan 0.000 0.465 167 G N 3.623 112.429 108.800 0.010 0.000 2.619 167 G HA2 0.512 4.473 3.960 0.002 0.000 0.305 167 G HA3 0.512 4.473 3.960 0.002 0.000 0.305 167 G C -1.753 173.167 174.900 0.033 0.000 1.330 167 G CA -0.724 44.387 45.100 0.018 0.000 0.789 167 G HN 0.738 nan 8.290 nan 0.000 0.487 168 K N -0.405 120.018 120.400 0.039 0.000 2.507 168 K HA 0.672 4.993 4.320 0.002 0.000 0.252 168 K C 0.442 177.071 176.600 0.049 0.000 0.943 168 K CA -0.249 56.064 56.287 0.044 0.000 0.808 168 K CB 1.845 34.374 32.500 0.048 0.000 1.142 168 K HN 0.601 nan 8.250 nan 0.000 0.426 169 A N 3.103 125.952 122.820 0.048 0.000 2.265 169 A HA 0.187 4.508 4.320 0.002 0.000 0.226 169 A C -0.058 177.557 177.584 0.052 0.000 1.937 169 A CA 0.493 52.563 52.037 0.055 0.000 0.771 169 A CB 0.025 19.054 19.000 0.049 0.000 1.421 169 A HN 0.703 nan 8.150 nan 0.000 0.570 170 D N -0.813 119.611 120.400 0.039 0.000 2.863 170 D HA 0.434 5.075 4.640 0.002 0.000 0.323 170 D C 0.653 176.971 176.300 0.029 0.000 1.286 170 D CA 0.765 54.784 54.000 0.032 0.000 0.921 170 D CB 0.200 41.013 40.800 0.021 0.000 1.024 170 D HN 0.732 nan 8.370 nan 0.000 0.505 171 G N -0.246 108.575 108.800 0.034 0.000 2.184 171 G HA2 -0.281 3.680 3.960 0.002 0.000 0.264 171 G HA3 -0.281 3.680 3.960 0.002 0.000 0.264 171 G C 0.392 175.311 174.900 0.032 0.000 0.975 171 G CA 0.239 45.358 45.100 0.032 0.000 0.642 171 G HN 0.385 nan 8.290 nan 0.000 0.536 172 V N 1.596 121.530 119.914 0.032 0.000 2.427 172 V HA 0.552 4.673 4.120 0.002 0.000 0.286 172 V C 0.831 176.945 176.094 0.034 0.000 1.034 172 V CA -0.797 61.522 62.300 0.030 0.000 0.893 172 V CB 1.740 33.578 31.823 0.026 0.000 0.982 172 V HN 0.295 nan 8.190 nan 0.000 0.452 173 I N 6.444 127.034 120.570 0.033 0.000 2.452 173 I HA 0.325 4.496 4.170 0.002 0.000 0.287 173 I C 0.083 176.219 176.117 0.031 0.000 1.079 173 I CA 0.388 61.708 61.300 0.035 0.000 1.387 173 I CB 0.400 38.422 38.000 0.036 0.000 1.404 173 I HN 0.592 nan 8.210 nan 0.000 0.522 174 I N 4.589 125.178 120.570 0.032 0.000 2.892 174 I HA 0.634 4.805 4.170 0.002 0.000 0.306 174 I C -1.262 174.873 176.117 0.029 0.000 1.078 174 I CA -1.196 60.123 61.300 0.031 0.000 1.032 174 I CB 2.106 40.127 38.000 0.034 0.000 1.229 174 I HN 0.315 nan 8.210 nan 0.000 0.435 175 L N 3.732 124.974 121.223 0.031 0.000 2.313 175 L HA 0.566 4.907 4.340 0.002 0.000 0.283 175 L C -0.857 176.034 176.870 0.036 0.000 1.013 175 L CA 0.350 55.209 54.840 0.031 0.000 0.816 175 L CB 1.031 43.111 42.059 0.035 0.000 1.236 175 L HN 0.832 nan 8.230 nan 0.000 0.419 176 D N 3.779 124.196 120.400 0.029 0.000 4.465 176 D HA -0.165 4.476 4.640 0.002 0.000 0.244 176 D C -1.316 175.007 176.300 0.039 0.000 1.062 176 D CA 0.666 54.687 54.000 0.035 0.000 1.227 176 D CB -0.331 40.502 40.800 0.054 0.000 0.829 176 D HN 0.528 nan 8.370 nan 0.000 0.402 177 L N 2.650 123.891 121.223 0.029 0.000 2.395 177 L HA 0.355 4.696 4.340 0.002 0.000 0.269 177 L C 1.541 178.436 176.870 0.041 0.000 1.133 177 L CA -0.599 54.262 54.840 0.034 0.000 0.812 177 L CB 0.614 42.688 42.059 0.024 0.000 1.125 177 L HN 0.353 nan 8.230 nan 0.000 0.452 178 N N 0.795 119.525 118.700 0.050 0.000 2.354 178 N HA -0.032 4.709 4.740 0.002 0.000 0.246 178 N C 0.855 176.397 175.510 0.053 0.000 1.285 178 N CA -0.312 52.771 53.050 0.056 0.000 0.925 178 N CB 1.021 39.549 38.487 0.068 0.000 1.174 178 N HN 0.590 nan 8.380 nan 0.000 0.478 179 E N -0.031 120.202 120.200 0.054 0.000 2.049 179 E HA -0.241 4.110 4.350 0.002 0.000 0.198 179 E C 1.312 177.952 176.600 0.068 0.000 1.007 179 E CA 1.853 58.281 56.400 0.047 0.000 0.809 179 E CB 0.050 29.781 29.700 0.052 0.000 0.749 179 E HN 0.594 nan 8.360 nan 0.000 0.450 180 T N 0.548 115.172 114.554 0.117 0.000 2.684 180 T HA -0.193 4.158 4.350 0.002 0.000 0.267 180 T C 1.633 176.479 174.700 0.244 0.000 1.036 180 T CA 1.684 63.917 62.100 0.221 0.000 1.148 180 T CB -0.328 68.653 68.868 0.187 0.000 0.863 180 T HN 0.251 nan 8.240 nan 0.000 0.436 181 E N 0.669 120.957 120.200 0.148 0.000 2.077 181 E HA -0.157 4.194 4.350 0.002 0.000 0.193 181 E C 2.192 178.845 176.600 0.088 0.000 0.989 181 E CA 1.009 57.483 56.400 0.123 0.000 0.800 181 E CB -0.137 29.612 29.700 0.081 0.000 0.746 181 E HN 0.326 nan 8.360 nan 0.000 0.452 182 D N 0.464 120.890 120.400 0.044 0.000 2.104 182 D HA -0.180 4.461 4.640 0.002 0.000 0.194 182 D C 1.808 178.075 176.300 -0.055 0.000 0.994 182 D CA 1.003 55.001 54.000 -0.004 0.000 0.830 182 D CB -0.022 40.769 40.800 -0.016 0.000 0.959 182 D HN 0.087 nan 8.370 nan 0.000 0.452 183 M N -1.457 118.082 119.600 -0.102 0.000 2.476 183 M HA -0.105 4.376 4.480 0.002 0.000 0.262 183 M C 0.616 176.556 176.300 -0.601 0.000 1.079 183 M CA 0.883 55.962 55.300 -0.368 0.000 1.104 183 M CB -0.138 32.203 32.600 -0.430 0.000 1.409 183 M HN 0.177 nan 8.290 nan 0.000 0.467 184 W N -1.162 120.142 121.300 0.006 0.000 2.121 184 W HA 0.299 4.959 4.660 0.001 0.000 0.275 184 W C 1.038 177.561 176.519 0.006 0.000 0.903 184 W CA -0.417 56.931 57.345 0.006 0.000 1.253 184 W CB -0.283 29.181 29.460 0.007 0.000 1.016 184 W HN 0.082 nan 8.180 nan 0.000 0.537 185 G N 0.829 109.734 108.800 0.174 0.000 2.606 185 G HA2 0.151 4.112 3.960 0.002 0.000 0.252 185 G HA3 0.151 4.112 3.960 0.002 0.000 0.252 185 G C 0.343 175.289 174.900 0.077 0.000 1.206 185 G CA -0.115 45.053 45.100 0.113 0.000 0.861 185 G HN 0.101 nan 8.290 nan 0.000 0.561 186 E N -0.365 119.874 120.200 0.065 0.000 2.230 186 E HA 0.335 4.685 4.350 0.002 0.000 0.192 186 E C 1.045 177.664 176.600 0.033 0.000 0.987 186 E CA 1.071 57.501 56.400 0.049 0.000 0.841 186 E CB 0.396 30.125 29.700 0.048 0.000 0.783 186 E HN 0.600 nan 8.360 nan 0.000 0.481 187 A N 0.290 123.129 122.820 0.031 0.000 2.594 187 A HA 0.584 4.905 4.320 0.002 0.000 0.295 187 A C -1.762 175.828 177.584 0.010 0.000 1.071 187 A CA -0.735 51.315 52.037 0.021 0.000 0.685 187 A CB 1.654 20.675 19.000 0.035 0.000 1.285 187 A HN -0.044 nan 8.150 nan 0.000 0.405 188 D N 1.142 121.537 120.400 -0.008 0.000 2.616 188 D HA 0.435 5.076 4.640 0.002 0.000 0.238 188 D C -1.203 175.065 176.300 -0.054 0.000 1.354 188 D CA 0.030 54.014 54.000 -0.027 0.000 0.970 188 D CB 1.130 41.911 40.800 -0.032 0.000 1.369 188 D HN 0.503 nan 8.370 nan 0.000 0.585 189 M N 5.691 125.243 119.600 -0.081 0.000 1.998 189 M HA 0.372 4.853 4.480 0.002 0.000 0.289 189 M C -2.749 173.411 176.300 -0.234 0.000 0.886 189 M CA -1.747 53.456 55.300 -0.162 0.000 0.853 189 M CB 1.760 34.276 32.600 -0.140 0.000 1.462 189 M HN 0.039 nan 8.290 nan 0.000 0.375 190 P HA 0.251 nan 4.420 nan 0.000 0.271 190 P C -1.101 175.996 177.300 -0.338 0.000 1.226 190 P CA 0.306 63.277 63.100 -0.215 0.000 0.765 190 P CB 0.678 32.284 31.700 -0.158 0.000 0.835 191 I N 2.365 122.772 120.570 -0.272 0.000 2.533 191 I HA 0.638 4.809 4.170 0.002 0.000 0.290 191 I C -0.286 175.778 176.117 -0.088 0.000 1.056 191 I CA -0.899 60.246 61.300 -0.258 0.000 1.057 191 I CB 2.338 40.197 38.000 -0.235 0.000 1.240 191 I HN 0.300 nan 8.210 nan 0.000 0.423 192 A N 7.594 130.399 122.820 -0.025 0.000 2.393 192 A HA 0.964 5.285 4.320 0.002 0.000 0.306 192 A C -0.762 176.839 177.584 0.028 0.000 1.050 192 A CA -0.600 51.430 52.037 -0.011 0.000 0.724 192 A CB 1.705 20.684 19.000 -0.035 0.000 1.248 192 A HN 0.702 nan 8.150 nan 0.000 0.424 193 M N 1.531 121.131 119.600 -0.000 0.000 2.691 193 M HA 0.531 5.012 4.480 0.002 0.000 0.293 193 M C -0.788 175.475 176.300 -0.063 0.000 1.259 193 M CA -0.498 54.794 55.300 -0.014 0.000 0.827 193 M CB 2.077 34.659 32.600 -0.031 0.000 1.753 193 M HN 0.597 nan 8.290 nan 0.000 0.465 194 M N 1.870 121.427 119.600 -0.071 0.000 2.365 194 M HA 0.245 4.726 4.480 0.002 0.000 0.350 194 M C -1.974 174.196 176.300 -0.217 0.000 1.274 194 M CA -1.584 53.647 55.300 -0.116 0.000 1.252 194 M CB 0.522 33.092 32.600 -0.050 0.000 1.297 194 M HN 0.270 nan 8.290 nan 0.000 0.438 195 P HA -0.085 nan 4.420 nan 0.000 0.218 195 P C 1.103 178.169 177.300 -0.390 0.000 1.149 195 P CA 1.228 64.015 63.100 -0.523 0.000 0.817 195 P CB 0.289 31.382 31.700 -1.012 0.000 0.785 196 S N -1.018 114.459 115.700 -0.372 0.000 2.423 196 S HA 0.004 4.475 4.470 0.002 0.000 0.231 196 S C 1.560 176.117 174.600 -0.072 0.000 1.014 196 S CA 0.911 59.041 58.200 -0.116 0.000 0.965 196 S CB -0.739 62.479 63.200 0.030 0.000 0.785 196 S HN 0.134 nan 8.310 nan 0.000 0.495 197 L N 0.692 121.865 121.223 -0.083 0.000 2.585 197 L HA 0.250 4.590 4.340 0.002 0.000 0.226 197 L C -0.060 176.779 176.870 -0.050 0.000 1.113 197 L CA -0.021 54.791 54.840 -0.047 0.000 0.876 197 L CB -0.495 41.546 42.059 -0.031 0.000 1.072 197 L HN 0.248 nan 8.230 nan 0.000 0.468 198 N N 0.493 119.147 118.700 -0.077 0.000 2.727 198 N HA -0.186 4.555 4.740 0.002 0.000 0.249 198 N C -0.423 175.071 175.510 -0.027 0.000 1.048 198 N CA 0.256 53.268 53.050 -0.064 0.000 0.714 198 N CB -0.569 37.882 38.487 -0.061 0.000 0.959 198 N HN 0.300 nan 8.380 nan 0.000 0.544 199 Q N 0.541 120.327 119.800 -0.023 0.000 2.322 199 Q HA 0.403 4.744 4.340 0.002 0.000 0.265 199 Q C -0.341 175.678 176.000 0.032 0.000 0.985 199 Q CA -0.538 55.270 55.803 0.007 0.000 0.849 199 Q CB 2.111 30.848 28.738 -0.001 0.000 1.274 199 Q HN 0.086 nan 8.270 nan 0.000 0.449 200 V N 2.481 122.441 119.914 0.077 0.000 2.530 200 V HA 0.144 4.265 4.120 0.002 0.000 0.282 200 V C 1.097 177.244 176.094 0.089 0.000 1.048 200 V CA 0.243 62.619 62.300 0.127 0.000 0.997 200 V CB 1.324 33.289 31.823 0.235 0.000 0.987 200 V HN 0.845 nan 8.190 nan 0.000 0.477 201 T N 4.186 118.786 114.554 0.077 0.000 3.056 201 T HA 0.316 4.667 4.350 0.002 0.000 0.241 201 T C 0.140 174.870 174.700 0.049 0.000 1.006 201 T CA 0.349 62.477 62.100 0.046 0.000 1.115 201 T CB 0.122 69.003 68.868 0.020 0.000 0.939 201 T HN 0.398 nan 8.240 nan 0.000 0.462 202 L N 0.902 122.162 121.223 0.061 0.000 2.408 202 L HA 0.699 5.040 4.340 0.002 0.000 0.268 202 L C -2.057 174.879 176.870 0.110 0.000 0.986 202 L CA -1.039 53.831 54.840 0.050 0.000 0.820 202 L CB 2.269 44.318 42.059 -0.017 0.000 1.303 202 L HN 0.156 nan 8.230 nan 0.000 0.411 203 F N 3.670 123.596 119.950 -0.040 0.000 2.787 203 F HA 0.480 5.008 4.527 0.002 0.000 0.340 203 F C -0.988 174.778 175.800 -0.056 0.000 1.232 203 F CA -0.105 57.865 58.000 -0.050 0.000 1.051 203 F CB 1.562 40.527 39.000 -0.059 0.000 1.330 203 F HN 0.477 nan 8.300 nan 0.000 0.522 204 Q N 4.753 124.481 119.800 -0.120 0.000 2.416 204 Q HA 0.690 5.031 4.340 0.002 0.000 0.281 204 Q C -2.037 173.901 176.000 -0.103 0.000 1.067 204 Q CA -1.283 54.502 55.803 -0.030 0.000 0.809 204 Q CB 3.540 32.241 28.738 -0.062 0.000 1.418 204 Q HN 0.612 nan 8.270 nan 0.000 0.411 205 L N 2.154 123.370 121.223 -0.011 0.000 2.439 205 L HA 0.511 4.852 4.340 0.002 0.000 0.270 205 L C -1.864 174.994 176.870 -0.019 0.000 0.972 205 L CA -0.173 54.656 54.840 -0.019 0.000 0.836 205 L CB 1.682 43.765 42.059 0.039 0.000 1.255 205 L HN 0.740 nan 8.230 nan 0.000 0.404 206 N N 3.745 122.427 118.700 -0.030 0.000 2.362 206 N HA 0.944 5.685 4.740 0.002 0.000 0.298 206 N C 0.102 175.601 175.510 -0.018 0.000 1.048 206 N CA 0.019 53.053 53.050 -0.027 0.000 0.858 206 N CB 2.170 40.635 38.487 -0.037 0.000 1.218 206 N HN 1.023 nan 8.380 nan 0.000 0.488 207 G N 0.028 108.820 108.800 -0.014 0.000 2.358 207 G HA2 0.134 4.094 3.960 0.002 0.000 0.198 207 G HA3 0.134 4.094 3.960 0.002 0.000 0.198 207 G C -1.285 173.616 174.900 0.001 0.000 1.220 207 G CA -0.321 44.776 45.100 -0.004 0.000 1.187 207 G HN 0.920 nan 8.290 nan 0.000 0.544 208 S N -0.510 115.198 115.700 0.013 0.000 2.546 208 S HA 0.813 5.283 4.470 0.002 0.000 0.272 208 S C -0.590 174.029 174.600 0.032 0.000 1.140 208 S CA -0.276 57.933 58.200 0.015 0.000 0.920 208 S CB 0.994 64.202 63.200 0.014 0.000 1.083 208 S HN 0.767 nan 8.310 nan 0.000 0.476 209 M N 2.554 122.176 119.600 0.036 0.000 2.471 209 M HA 0.289 4.770 4.480 0.002 0.000 0.284 209 M C -0.447 175.887 176.300 0.058 0.000 1.203 209 M CA -0.685 54.654 55.300 0.065 0.000 0.915 209 M CB 2.480 35.150 32.600 0.116 0.000 1.734 209 M HN 0.756 nan 8.290 nan 0.000 0.485 210 T N -1.709 112.888 114.554 0.072 0.000 2.882 210 T HA 0.357 4.708 4.350 0.002 0.000 0.287 210 T C -2.222 172.550 174.700 0.119 0.000 1.014 210 T CA -1.385 60.756 62.100 0.069 0.000 1.049 210 T CB 0.748 69.652 68.868 0.060 0.000 1.001 210 T HN 0.335 nan 8.240 nan 0.000 0.525 211 P HA -0.110 nan 4.420 nan 0.000 0.216 211 P C 1.095 178.547 177.300 0.253 0.000 1.153 211 P CA 1.081 64.294 63.100 0.188 0.000 0.858 211 P CB 0.006 31.774 31.700 0.113 0.000 0.789 212 D N -0.499 119.991 120.400 0.151 0.000 2.104 212 D HA -0.167 4.474 4.640 0.002 0.000 0.194 212 D C 1.928 178.300 176.300 0.120 0.000 0.994 212 D CA 1.200 55.271 54.000 0.118 0.000 0.830 212 D CB -0.552 40.295 40.800 0.077 0.000 0.959 212 D HN 0.316 nan 8.370 nan 0.000 0.452 213 E N -0.461 119.815 120.200 0.127 0.000 2.110 213 E HA -0.162 4.189 4.350 0.002 0.000 0.193 213 E C 1.929 178.623 176.600 0.156 0.000 0.988 213 E CA 0.442 56.912 56.400 0.117 0.000 0.804 213 E CB -0.216 29.547 29.700 0.105 0.000 0.745 213 E HN 0.262 nan 8.360 nan 0.000 0.458 214 F N 1.802 121.791 119.950 0.065 0.000 2.095 214 F HA -0.198 4.330 4.527 0.002 0.000 0.298 214 F C 2.210 178.099 175.800 0.149 0.000 1.104 214 F CA 1.637 59.687 58.000 0.083 0.000 1.232 214 F CB -0.100 38.934 39.000 0.056 0.000 0.987 214 F HN -0.230 nan 8.300 nan 0.000 0.475 215 R N -0.101 120.332 120.500 -0.112 0.000 2.096 215 R HA -0.151 4.190 4.340 0.002 0.000 0.235 215 R C 2.383 178.654 176.300 -0.049 0.000 1.127 215 R CA 1.848 57.853 56.100 -0.157 0.000 0.968 215 R CB -0.364 29.941 30.300 0.008 0.000 0.861 215 R HN 0.479 nan 8.270 nan 0.000 0.440 216 Q N -0.502 119.298 119.800 -0.000 0.000 2.050 216 Q HA -0.121 4.220 4.340 0.002 0.000 0.202 216 Q C 2.180 178.191 176.000 0.017 0.000 0.980 216 Q CA 1.638 57.447 55.803 0.010 0.000 0.840 216 Q CB -0.132 28.622 28.738 0.027 0.000 0.898 216 Q HN 0.362 nan 8.270 nan 0.000 0.424 217 A N 0.675 123.513 122.820 0.031 0.000 1.908 217 A HA -0.210 4.111 4.320 0.002 0.000 0.218 217 A C 1.879 179.514 177.584 0.086 0.000 1.181 217 A CA 1.163 53.227 52.037 0.045 0.000 0.627 217 A CB -0.795 18.236 19.000 0.053 0.000 0.818 217 A HN 0.422 nan 8.150 nan 0.000 0.445 218 F N 1.540 121.388 119.950 -0.171 0.000 2.095 218 F HA -0.178 4.350 4.527 0.002 0.000 0.298 218 F C 1.780 177.519 175.800 -0.103 0.000 1.104 218 F CA 1.797 59.696 58.000 -0.168 0.000 1.232 218 F CB -0.690 38.095 39.000 -0.358 0.000 0.987 218 F HN 0.284 nan 8.300 nan 0.000 0.475 219 D N 0.064 120.431 120.400 -0.055 0.000 2.117 219 D HA -0.177 4.464 4.640 0.002 0.000 0.197 219 D C 2.355 178.616 176.300 -0.065 0.000 0.987 219 D CA 1.095 55.018 54.000 -0.129 0.000 0.829 219 D CB -0.623 40.122 40.800 -0.091 0.000 0.961 219 D HN 0.287 nan 8.370 nan 0.000 0.460 220 L N 0.887 122.102 121.223 -0.013 0.000 2.056 220 L HA -0.044 4.297 4.340 0.002 0.000 0.207 220 L C 2.157 179.031 176.870 0.007 0.000 1.078 220 L CA 1.520 56.361 54.840 0.001 0.000 0.749 220 L CB -0.755 41.313 42.059 0.015 0.000 0.901 220 L HN -0.037 nan 8.230 nan 0.000 0.433 221 A N -1.163 121.675 122.820 0.029 0.000 1.908 221 A HA -0.181 4.140 4.320 0.002 0.000 0.218 221 A C 2.268 179.858 177.584 0.010 0.000 1.181 221 A CA 2.080 54.138 52.037 0.035 0.000 0.627 221 A CB -1.122 17.931 19.000 0.089 0.000 0.818 221 A HN 0.297 nan 8.150 nan 0.000 0.445 222 V N 0.473 120.371 119.914 -0.027 0.000 2.287 222 V HA -0.314 3.807 4.120 0.002 0.000 0.248 222 V C 2.463 178.530 176.094 -0.045 0.000 1.053 222 V CA 2.414 64.673 62.300 -0.067 0.000 1.027 222 V CB -0.741 30.991 31.823 -0.152 0.000 0.646 222 V HN 0.578 nan 8.190 nan 0.000 0.447 223 K N 0.359 120.738 120.400 -0.035 0.000 2.057 223 K HA -0.102 4.219 4.320 0.002 0.000 0.207 223 K C 2.314 178.913 176.600 -0.003 0.000 1.049 223 K CA 1.525 57.802 56.287 -0.017 0.000 0.931 223 K CB -0.708 31.787 32.500 -0.010 0.000 0.714 223 K HN 0.547 nan 8.250 nan 0.000 0.440 224 G N 1.859 110.661 108.800 0.003 0.000 2.421 224 G HA2 -0.231 3.730 3.960 0.002 0.000 0.216 224 G HA3 -0.231 3.730 3.960 0.002 0.000 0.216 224 G C 1.574 176.474 174.900 0.001 0.000 1.171 224 G CA 0.636 45.741 45.100 0.008 0.000 0.775 224 G HN 0.123 nan 8.290 nan 0.000 0.543 225 I N 1.087 121.657 120.570 -0.000 0.000 2.226 225 I HA -0.190 3.981 4.170 0.002 0.000 0.245 225 I C 2.461 178.592 176.117 0.023 0.000 1.100 225 I CA 0.876 62.178 61.300 0.002 0.000 1.374 225 I CB -0.150 37.839 38.000 -0.018 0.000 1.057 225 I HN 0.074 nan 8.210 nan 0.000 0.413 226 N N 0.723 119.430 118.700 0.011 0.000 2.223 226 N HA -0.140 4.601 4.740 0.002 0.000 0.185 226 N C 1.858 177.406 175.510 0.064 0.000 1.016 226 N CA 1.406 54.488 53.050 0.052 0.000 0.863 226 N CB -0.251 38.249 38.487 0.021 0.000 0.983 226 N HN 0.394 nan 8.380 nan 0.000 0.429 227 I N 0.674 121.244 120.570 -0.001 0.000 2.233 227 I HA -0.161 4.010 4.170 0.002 0.000 0.243 227 I C 1.953 177.987 176.117 -0.138 0.000 1.093 227 I CA 0.717 61.969 61.300 -0.080 0.000 1.380 227 I CB -0.133 37.798 38.000 -0.115 0.000 1.067 227 I HN -0.011 nan 8.210 nan 0.000 0.413 228 I N -0.232 120.291 120.570 -0.079 0.000 2.286 228 I HA -0.342 3.829 4.170 0.002 0.000 0.248 228 I C 2.593 178.743 176.117 0.056 0.000 1.115 228 I CA 1.462 62.742 61.300 -0.034 0.000 1.392 228 I CB -0.478 37.556 38.000 0.056 0.000 1.065 228 I HN 0.213 nan 8.210 nan 0.000 0.418 229 Y N 2.327 122.601 120.300 -0.043 0.000 2.128 229 Y HA -0.300 4.251 4.550 0.002 0.000 0.284 229 Y C 2.430 178.310 175.900 -0.033 0.000 1.154 229 Y CA 1.645 59.731 58.100 -0.023 0.000 1.149 229 Y CB -0.539 37.908 38.460 -0.021 0.000 0.976 229 Y HN 0.212 nan 8.280 nan 0.000 0.505 230 N N 0.331 118.967 118.700 -0.105 0.000 2.149 230 N HA -0.182 4.559 4.740 0.002 0.000 0.188 230 N C 1.973 177.378 175.510 -0.176 0.000 1.019 230 N CA 1.706 54.645 53.050 -0.185 0.000 0.857 230 N CB -0.514 37.917 38.487 -0.093 0.000 0.997 230 N HN 0.418 nan 8.380 nan 0.000 0.426 231 L N 1.379 122.507 121.223 -0.159 0.000 2.056 231 L HA -0.112 4.229 4.340 0.002 0.000 0.207 231 L C 2.232 179.026 176.870 -0.127 0.000 1.078 231 L CA 1.069 55.815 54.840 -0.157 0.000 0.749 231 L CB -0.405 41.522 42.059 -0.220 0.000 0.901 231 L HN 0.152 nan 8.230 nan 0.000 0.433 232 E N -0.046 120.102 120.200 -0.088 0.000 2.038 232 E HA -0.237 4.114 4.350 0.002 0.000 0.195 232 E C 2.373 178.906 176.600 -0.112 0.000 1.000 232 E CA 1.015 57.387 56.400 -0.046 0.000 0.803 232 E CB -0.122 29.602 29.700 0.039 0.000 0.750 232 E HN 0.334 nan 8.360 nan 0.000 0.448 233 R N 0.595 120.960 120.500 -0.225 0.000 2.103 233 R HA -0.199 4.142 4.340 0.002 0.000 0.242 233 R C 2.310 178.532 176.300 -0.129 0.000 1.142 233 R CA 1.492 57.458 56.100 -0.223 0.000 0.960 233 R CB -0.223 29.878 30.300 -0.332 0.000 0.858 233 R HN 0.109 nan 8.270 nan 0.000 0.439 234 E N 0.400 120.531 120.200 -0.116 0.000 2.107 234 E HA -0.052 4.299 4.350 0.002 0.000 0.191 234 E C 1.692 178.259 176.600 -0.056 0.000 0.982 234 E CA 1.366 57.722 56.400 -0.074 0.000 0.809 234 E CB -0.156 29.505 29.700 -0.065 0.000 0.756 234 E HN 0.297 nan 8.360 nan 0.000 0.459 235 A N 0.257 123.034 122.820 -0.071 0.000 2.024 235 A HA -0.142 4.179 4.320 0.002 0.000 0.220 235 A C 2.063 179.631 177.584 -0.027 0.000 1.164 235 A CA 1.263 53.265 52.037 -0.058 0.000 0.643 235 A CB -0.587 18.362 19.000 -0.084 0.000 0.806 235 A HN 0.342 nan 8.150 nan 0.000 0.451 236 L N -0.642 120.561 121.223 -0.033 0.000 2.093 236 L HA -0.088 4.253 4.340 0.002 0.000 0.208 236 L C 2.291 179.153 176.870 -0.013 0.000 1.085 236 L CA 2.035 56.863 54.840 -0.020 0.000 0.755 236 L CB -0.426 41.614 42.059 -0.031 0.000 0.904 236 L HN 0.339 nan 8.230 nan 0.000 0.435 237 K N -1.409 118.980 120.400 -0.018 0.000 2.098 237 K HA 0.009 4.330 4.320 0.002 0.000 0.203 237 K C 1.939 178.542 176.600 0.004 0.000 1.051 237 K CA 1.334 57.616 56.287 -0.008 0.000 0.957 237 K CB -0.079 32.413 32.500 -0.014 0.000 0.738 237 K HN 0.368 nan 8.250 nan 0.000 0.447 238 S N -0.252 115.455 115.700 0.011 0.000 2.524 238 S HA 0.189 4.660 4.470 0.002 0.000 0.215 238 S C 0.558 175.194 174.600 0.060 0.000 0.986 238 S CA -0.037 58.183 58.200 0.034 0.000 0.911 238 S CB 0.375 63.601 63.200 0.043 0.000 0.805 238 S HN 0.096 nan 8.310 nan 0.000 0.501 239 K N -1.068 119.361 120.400 0.048 0.000 3.572 239 K HA -0.201 4.120 4.320 0.002 0.000 0.306 239 K C -0.650 176.032 176.600 0.136 0.000 1.286 239 K CA 1.672 58.000 56.287 0.068 0.000 1.010 239 K CB -1.937 30.600 32.500 0.062 0.000 1.268 239 K HN 0.745 nan 8.250 nan 0.000 0.438 240 Y N -1.142 119.141 120.300 -0.028 0.000 2.399 240 Y HA 0.529 5.080 4.550 0.001 0.000 0.327 240 Y C -1.498 174.381 175.900 -0.035 0.000 1.111 240 Y CA -0.953 57.127 58.100 -0.033 0.000 1.047 240 Y CB 1.773 40.219 38.460 -0.023 0.000 1.259 240 Y HN -0.231 nan 8.280 nan 0.000 0.434 241 V N 5.883 125.467 119.914 -0.549 0.000 2.668 241 V HA 0.422 4.543 4.120 0.002 0.000 0.304 241 V C -1.091 174.725 176.094 -0.462 0.000 1.071 241 V CA -0.805 61.286 62.300 -0.349 0.000 0.894 241 V CB 2.091 33.788 31.823 -0.210 0.000 1.008 241 V HN 0.766 nan 8.190 nan 0.000 0.425 242 E N 3.602 123.668 120.200 -0.224 0.000 2.199 242 E HA 0.589 4.940 4.350 0.002 0.000 0.269 242 E C -1.676 174.954 176.600 0.050 0.000 0.899 242 E CA -0.586 55.748 56.400 -0.111 0.000 0.772 242 E CB 2.831 32.512 29.700 -0.033 0.000 1.155 242 E HN 0.524 nan 8.360 nan 0.000 0.408 243 F N 1.978 121.864 119.950 -0.107 0.000 2.612 243 F HA 0.432 4.960 4.527 0.001 0.000 0.332 243 F C -0.317 175.458 175.800 -0.042 0.000 1.167 243 F CA -0.592 57.369 58.000 -0.065 0.000 0.970 243 F CB 0.507 39.466 39.000 -0.069 0.000 1.234 243 F HN 0.373 nan 8.300 nan 0.000 0.453 244 K N 4.424 124.507 120.400 -0.528 0.000 2.295 244 K HA 0.305 4.626 4.320 0.002 0.000 0.270 244 K C 0.059 176.215 176.600 -0.741 0.000 1.011 244 K CA -0.338 55.679 56.287 -0.449 0.000 0.953 244 K CB 0.066 32.392 32.500 -0.291 0.000 0.956 244 K HN 0.801 nan 8.250 nan 0.000 0.477 245 E N 1.304 121.301 120.200 -0.339 0.000 2.502 245 E HA 0.118 4.469 4.350 0.002 0.000 0.261 245 E C 0.084 176.551 176.600 -0.221 0.000 0.974 245 E CA 0.673 56.957 56.400 -0.193 0.000 0.936 245 E CB 0.168 29.837 29.700 -0.051 0.000 0.926 245 E HN 0.737 nan 8.360 nan 0.000 0.459 246 E N 0.455 120.617 120.200 -0.063 0.000 2.429 246 E HA 0.436 4.787 4.350 0.002 0.000 0.280 246 E C -0.598 176.064 176.600 0.104 0.000 1.068 246 E CA -1.137 55.264 56.400 0.003 0.000 0.837 246 E CB 0.498 30.170 29.700 -0.046 0.000 1.357 246 E HN 0.422 nan 8.360 nan 0.000 0.455 247 G N 0.691 109.533 108.800 0.070 0.000 2.491 247 G HA2 0.347 4.308 3.960 0.002 0.000 0.242 247 G HA3 0.347 4.308 3.960 0.002 0.000 0.242 247 G C 0.191 175.142 174.900 0.085 0.000 1.266 247 G CA -0.400 44.741 45.100 0.068 0.000 0.844 247 G HN 0.286 nan 8.290 nan 0.000 0.571 248 V N 0.000 119.955 119.914 0.068 0.000 2.409 248 V HA 0.000 4.121 4.120 0.002 0.000 0.244 248 V CA 0.000 62.334 62.300 0.056 0.000 1.235 248 V CB 0.000 31.846 31.823 0.039 0.000 1.184 248 V HN 0.000 nan 8.190 nan 0.000 0.556