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 3m85_1_G DATA FIRST_RESID 1 DATA SEQUENCE MPEDILVDIK RDYVLSKLRD NERIDGRGFD EFRKVEIIPN VIEKAEGSAL DATA SEQUENCE VKLGDTQVVV GVKMQPGEPA PDTPDRGVII VNAELVPLAS PTFEPGPPDE DATA SEQUENCE NSIELARVVD RGIRESEAVD LSKLVIEEGE KVWIVFVDIH ALDDDGNLLD DATA SEQUENCE ASALAAIAAL MNTKVPAERF DLGEDYLLPV RDLPVSVTSL IVGNKYLVDP DATA SEQUENCE SREEMSVGDT TLTITTDKDD NVVAMQKSGG YLLDEKLFDE LLDVSINCAR DATA SEQUENCE KLREKFKE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.295 176.300 -0.009 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 P HA 0.190 nan 4.420 nan 0.000 0.264 2 P C 0.930 178.221 177.300 -0.015 0.000 1.259 2 P CA 0.344 63.437 63.100 -0.011 0.000 0.841 2 P CB 0.255 31.949 31.700 -0.010 0.000 1.232 3 E N 0.480 120.668 120.200 -0.020 0.000 2.268 3 E HA -0.206 4.144 4.350 -0.001 0.000 0.195 3 E C 1.333 177.919 176.600 -0.023 0.000 0.995 3 E CA 0.897 57.282 56.400 -0.026 0.000 0.836 3 E CB -1.089 28.590 29.700 -0.036 0.000 0.763 3 E HN 0.319 nan 8.360 nan 0.000 0.491 4 D N 0.744 121.133 120.400 -0.018 0.000 2.384 4 D HA -0.109 4.531 4.640 -0.001 0.000 0.222 4 D C 1.557 177.852 176.300 -0.009 0.000 0.976 4 D CA 0.392 54.384 54.000 -0.013 0.000 0.915 4 D CB 0.123 40.917 40.800 -0.008 0.000 0.896 4 D HN 0.212 nan 8.370 nan 0.000 0.523 5 I N 0.530 121.094 120.570 -0.010 0.000 2.429 5 I HA -0.148 4.022 4.170 -0.001 0.000 0.247 5 I C 2.252 178.363 176.117 -0.009 0.000 1.099 5 I CA 0.176 61.471 61.300 -0.008 0.000 1.422 5 I CB -0.272 37.724 38.000 -0.008 0.000 1.112 5 I HN 0.069 nan 8.210 nan 0.000 0.430 6 L N 0.335 121.549 121.223 -0.015 0.000 2.046 6 L HA -0.143 4.197 4.340 -0.001 0.000 0.208 6 L C 2.538 179.398 176.870 -0.017 0.000 1.077 6 L CA 1.759 56.587 54.840 -0.019 0.000 0.747 6 L CB -0.766 41.277 42.059 -0.026 0.000 0.896 6 L HN 0.075 nan 8.230 nan 0.000 0.432 7 V N 0.155 120.058 119.914 -0.017 0.000 2.392 7 V HA -0.294 3.825 4.120 -0.001 0.000 0.249 7 V C 2.318 178.412 176.094 -0.001 0.000 1.059 7 V CA 1.935 64.227 62.300 -0.013 0.000 1.051 7 V CB -0.386 31.427 31.823 -0.017 0.000 0.658 7 V HN 0.454 nan 8.190 nan 0.000 0.455 8 D N -0.352 120.048 120.400 0.001 0.000 2.117 8 D HA -0.112 4.528 4.640 -0.001 0.000 0.198 8 D C 2.114 178.425 176.300 0.019 0.000 0.982 8 D CA 1.127 55.132 54.000 0.009 0.000 0.828 8 D CB -0.035 40.770 40.800 0.007 0.000 0.967 8 D HN 0.303 nan 8.370 nan 0.000 0.464 9 I N 0.927 121.506 120.570 0.016 0.000 2.202 9 I HA -0.209 3.960 4.170 -0.001 0.000 0.242 9 I C 2.325 178.471 176.117 0.048 0.000 1.091 9 I CA 0.881 62.197 61.300 0.028 0.000 1.368 9 I CB -0.861 37.147 38.000 0.013 0.000 1.058 9 I HN -0.069 nan 8.210 nan 0.000 0.410 10 K N 1.315 121.731 120.400 0.026 0.000 2.074 10 K HA -0.219 4.100 4.320 -0.001 0.000 0.209 10 K C 2.263 178.916 176.600 0.087 0.000 1.048 10 K CA 1.477 57.788 56.287 0.040 0.000 0.926 10 K CB -0.407 32.095 32.500 0.002 0.000 0.713 10 K HN 0.134 nan 8.250 nan 0.000 0.444 11 R N 0.330 120.862 120.500 0.054 0.000 2.096 11 R HA -0.183 4.157 4.340 -0.001 0.000 0.240 11 R C 1.475 177.813 176.300 0.064 0.000 1.139 11 R CA 2.174 58.304 56.100 0.050 0.000 0.952 11 R CB -0.432 29.884 30.300 0.028 0.000 0.854 11 R HN 0.238 nan 8.270 nan 0.000 0.436 12 D N -0.441 119.999 120.400 0.067 0.000 2.126 12 D HA -0.233 4.406 4.640 -0.001 0.000 0.190 12 D C 1.637 177.985 176.300 0.080 0.000 1.001 12 D CA 1.447 55.485 54.000 0.064 0.000 0.841 12 D CB -0.510 40.331 40.800 0.068 0.000 0.949 12 D HN 0.281 nan 8.370 nan 0.000 0.446 13 Y N 1.275 121.575 120.300 0.000 0.000 2.097 13 Y HA -0.261 4.290 4.550 0.000 0.000 0.282 13 Y C 2.427 178.329 175.900 0.005 0.000 1.152 13 Y CA 1.302 59.402 58.100 0.000 0.000 1.136 13 Y CB -0.453 38.004 38.460 -0.005 0.000 0.975 13 Y HN -0.177 nan 8.280 nan 0.000 0.498 14 V N 0.234 120.228 119.914 0.133 0.000 2.332 14 V HA -0.349 3.770 4.120 -0.001 0.000 0.248 14 V C 2.427 178.523 176.094 0.002 0.000 1.055 14 V CA 2.073 64.413 62.300 0.066 0.000 1.038 14 V CB -0.896 30.972 31.823 0.075 0.000 0.651 14 V HN 0.418 nan 8.190 nan 0.000 0.450 15 L N -0.090 121.135 121.223 0.004 0.000 1.994 15 L HA -0.185 4.155 4.340 -0.001 0.000 0.208 15 L C 2.775 179.622 176.870 -0.038 0.000 1.071 15 L CA 1.920 56.757 54.840 -0.006 0.000 0.745 15 L CB -0.844 41.217 42.059 0.003 0.000 0.892 15 L HN 0.403 nan 8.230 nan 0.000 0.431 16 S N -0.306 115.349 115.700 -0.075 0.000 2.400 16 S HA -0.234 4.235 4.470 -0.001 0.000 0.234 16 S C 2.035 176.554 174.600 -0.136 0.000 1.049 16 S CA 1.607 59.737 58.200 -0.116 0.000 1.039 16 S CB -0.073 63.022 63.200 -0.176 0.000 0.856 16 S HN 0.248 nan 8.310 nan 0.000 0.465 17 K N 0.780 121.079 120.400 -0.168 0.000 2.167 17 K HA 0.213 4.532 4.320 -0.001 0.000 0.203 17 K C 2.019 178.619 176.600 -0.000 0.000 1.052 17 K CA 0.401 56.619 56.287 -0.116 0.000 0.956 17 K CB -0.771 31.642 32.500 -0.145 0.000 0.735 17 K HN 0.404 nan 8.250 nan 0.000 0.451 18 L N 0.895 122.134 121.223 0.026 0.000 2.217 18 L HA -0.108 4.231 4.340 -0.001 0.000 0.211 18 L C 2.420 179.310 176.870 0.034 0.000 1.107 18 L CA 0.835 55.719 54.840 0.073 0.000 0.783 18 L CB -0.092 42.000 42.059 0.054 0.000 0.919 18 L HN 0.070 nan 8.230 nan 0.000 0.442 19 R N 0.569 121.072 120.500 0.005 0.000 2.152 19 R HA -0.173 4.167 4.340 -0.001 0.000 0.232 19 R C 0.812 177.115 176.300 0.005 0.000 1.117 19 R CA 1.607 57.706 56.100 -0.003 0.000 0.981 19 R CB -0.327 29.963 30.300 -0.016 0.000 0.870 19 R HN 0.245 nan 8.270 nan 0.000 0.451 20 D N -0.508 119.899 120.400 0.011 0.000 2.388 20 D HA 0.114 4.753 4.640 -0.001 0.000 0.221 20 D C -0.433 175.907 176.300 0.068 0.000 1.133 20 D CA -0.029 53.983 54.000 0.021 0.000 0.831 20 D CB -0.201 40.597 40.800 -0.004 0.000 0.962 20 D HN 0.214 nan 8.370 nan 0.000 0.502 21 N N 1.286 120.049 118.700 0.104 0.000 2.721 21 N HA -0.230 4.509 4.740 -0.001 0.000 0.249 21 N C -0.848 174.886 175.510 0.373 0.000 1.072 21 N CA 1.125 54.301 53.050 0.211 0.000 0.710 21 N CB -0.493 38.076 38.487 0.137 0.000 0.993 21 N HN 0.558 nan 8.380 nan 0.000 0.547 22 E N -1.624 118.728 120.200 0.254 0.000 2.429 22 E HA 0.589 4.938 4.350 -0.001 0.000 0.276 22 E C -0.636 175.956 176.600 -0.013 0.000 0.953 22 E CA -1.156 55.275 56.400 0.051 0.000 0.787 22 E CB 1.737 31.432 29.700 -0.008 0.000 1.307 22 E HN 0.101 nan 8.360 nan 0.000 0.458 23 R N 0.231 120.621 120.500 -0.183 0.000 2.719 23 R HA 0.450 4.789 4.340 -0.001 0.000 0.233 23 R C 1.401 177.665 176.300 -0.059 0.000 1.257 23 R CA -0.524 55.500 56.100 -0.127 0.000 1.109 23 R CB 0.535 30.688 30.300 -0.245 0.000 1.447 23 R HN 0.661 nan 8.270 nan 0.000 0.537 24 I N -1.431 119.135 120.570 -0.006 0.000 2.761 24 I HA -0.061 4.108 4.170 -0.001 0.000 0.261 24 I C 0.678 176.819 176.117 0.041 0.000 1.198 24 I CA 1.142 62.489 61.300 0.078 0.000 1.482 24 I CB -0.297 37.784 38.000 0.135 0.000 1.100 24 I HN 0.567 nan 8.210 nan 0.000 0.445 25 D N 0.559 120.946 120.400 -0.021 0.000 2.479 25 D HA 0.145 4.784 4.640 -0.001 0.000 0.218 25 D C 1.570 177.835 176.300 -0.058 0.000 1.177 25 D CA 0.358 54.339 54.000 -0.032 0.000 0.830 25 D CB 0.501 41.277 40.800 -0.041 0.000 1.014 25 D HN 0.425 nan 8.370 nan 0.000 0.503 26 G N 1.624 110.375 108.800 -0.081 0.000 2.228 26 G HA2 -0.418 3.542 3.960 -0.001 0.000 0.270 26 G HA3 -0.418 3.542 3.960 -0.001 0.000 0.270 26 G C 0.564 175.379 174.900 -0.140 0.000 0.976 26 G CA 0.499 45.539 45.100 -0.100 0.000 0.636 26 G HN 0.596 nan 8.290 nan 0.000 0.542 27 R N 0.847 121.257 120.500 -0.149 0.000 2.802 27 R HA 0.381 4.721 4.340 -0.001 0.000 0.264 27 R C 1.283 177.412 176.300 -0.285 0.000 0.996 27 R CA 1.084 57.082 56.100 -0.170 0.000 1.123 27 R CB -0.090 30.119 30.300 -0.150 0.000 0.996 27 R HN 0.471 nan 8.270 nan 0.000 0.444 28 G N 1.084 109.746 108.800 -0.229 0.000 2.437 28 G HA2 0.264 4.224 3.960 -0.001 0.000 0.319 28 G HA3 0.264 4.224 3.960 -0.001 0.000 0.319 28 G C -0.100 174.628 174.900 -0.287 0.000 1.158 28 G CA -0.740 44.197 45.100 -0.273 0.000 0.899 28 G HN 0.653 nan 8.290 nan 0.000 0.502 29 F N -0.217 119.664 119.950 -0.115 0.000 2.641 29 F HA 0.033 4.561 4.527 0.001 0.000 0.298 29 F C 1.823 177.429 175.800 -0.323 0.000 1.146 29 F CA 0.780 58.624 58.000 -0.261 0.000 1.464 29 F CB 0.451 39.247 39.000 -0.340 0.000 1.101 29 F HN 0.449 nan 8.300 nan 0.000 0.585 30 D N -0.387 120.015 120.400 0.003 0.000 2.538 30 D HA 0.008 4.648 4.640 -0.001 0.000 0.231 30 D C -0.055 176.310 176.300 0.108 0.000 1.229 30 D CA -0.010 54.020 54.000 0.049 0.000 0.828 30 D CB -0.435 40.429 40.800 0.106 0.000 1.035 30 D HN 0.370 nan 8.370 nan 0.000 0.495 31 E N 0.738 120.985 120.200 0.078 0.000 2.145 31 E HA 0.244 4.594 4.350 -0.001 0.000 0.262 31 E C -0.934 175.768 176.600 0.170 0.000 0.883 31 E CA -0.695 55.776 56.400 0.119 0.000 0.748 31 E CB 0.747 30.464 29.700 0.029 0.000 1.140 31 E HN -0.216 nan 8.360 nan 0.000 0.417 32 F N 2.666 122.608 119.950 -0.015 0.000 2.496 32 F HA 0.174 4.701 4.527 -0.001 0.000 0.344 32 F C 1.270 177.063 175.800 -0.013 0.000 1.155 32 F CA 0.002 57.998 58.000 -0.007 0.000 1.302 32 F CB 0.477 39.483 39.000 0.009 0.000 1.159 32 F HN 0.502 nan 8.300 nan 0.000 0.595 33 R N 0.626 121.190 120.500 0.106 0.000 2.697 33 R HA 0.244 4.584 4.340 -0.001 0.000 0.262 33 R C -0.224 176.131 176.300 0.092 0.000 1.255 33 R CA -0.912 55.224 56.100 0.059 0.000 1.136 33 R CB -0.072 30.232 30.300 0.008 0.000 1.169 33 R HN 0.189 nan 8.270 nan 0.000 0.594 34 K N 1.079 121.509 120.400 0.051 0.000 2.491 34 K HA 0.034 4.353 4.320 -0.001 0.000 0.279 34 K C -0.723 175.913 176.600 0.060 0.000 1.026 34 K CA 0.411 56.725 56.287 0.045 0.000 1.070 34 K CB 0.098 32.611 32.500 0.022 0.000 0.887 34 K HN 0.372 nan 8.250 nan 0.000 0.481 35 V N 3.054 123.004 119.914 0.059 0.000 2.966 35 V HA 0.495 4.615 4.120 -0.001 0.000 0.317 35 V C -0.062 176.041 176.094 0.015 0.000 1.070 35 V CA -0.684 61.649 62.300 0.056 0.000 1.008 35 V CB 1.666 33.525 31.823 0.060 0.000 1.070 35 V HN 0.834 nan 8.190 nan 0.000 0.457 36 E N 1.665 121.863 120.200 -0.002 0.000 2.481 36 E HA 0.453 4.803 4.350 -0.001 0.000 0.301 36 E C -2.068 174.498 176.600 -0.057 0.000 0.948 36 E CA -0.502 55.879 56.400 -0.032 0.000 0.804 36 E CB 1.493 31.181 29.700 -0.019 0.000 1.265 36 E HN 0.632 nan 8.360 nan 0.000 0.406 37 I N 5.571 126.078 120.570 -0.105 0.000 2.382 37 I HA 0.355 4.524 4.170 -0.001 0.000 0.285 37 I C -0.844 175.200 176.117 -0.121 0.000 1.007 37 I CA -0.864 60.347 61.300 -0.149 0.000 1.142 37 I CB 1.206 39.017 38.000 -0.314 0.000 1.289 37 I HN 0.465 nan 8.210 nan 0.000 0.453 38 I N 8.866 129.388 120.570 -0.082 0.000 2.388 38 I HA 0.365 4.534 4.170 -0.001 0.000 0.281 38 I C -2.178 173.905 176.117 -0.055 0.000 1.046 38 I CA -1.826 59.437 61.300 -0.062 0.000 1.187 38 I CB 0.352 38.328 38.000 -0.040 0.000 1.351 38 I HN 0.255 nan 8.210 nan 0.000 0.472 39 P HA 0.047 nan 4.420 nan 0.000 0.273 39 P C 0.199 177.480 177.300 -0.031 0.000 1.258 39 P CA -0.153 62.921 63.100 -0.043 0.000 0.802 39 P CB 0.305 31.979 31.700 -0.043 0.000 1.040 40 N N -1.512 117.173 118.700 -0.025 0.000 2.693 40 N HA -0.144 4.595 4.740 -0.001 0.000 0.250 40 N C 0.712 176.208 175.510 -0.023 0.000 1.033 40 N CA 0.364 53.401 53.050 -0.023 0.000 0.747 40 N CB -1.213 37.261 38.487 -0.023 0.000 0.964 40 N HN 0.079 nan 8.380 nan 0.000 0.540 41 V N -0.552 119.349 119.914 -0.022 0.000 2.871 41 V HA -0.001 4.118 4.120 -0.001 0.000 0.256 41 V C 1.310 177.390 176.094 -0.023 0.000 1.082 41 V CA 1.098 63.385 62.300 -0.022 0.000 1.105 41 V CB 0.171 31.982 31.823 -0.020 0.000 0.713 41 V HN 0.314 nan 8.190 nan 0.000 0.473 42 I N 0.757 121.314 120.570 -0.023 0.000 2.466 42 I HA 0.298 4.468 4.170 -0.001 0.000 0.279 42 I C 0.361 176.463 176.117 -0.024 0.000 1.033 42 I CA -0.175 61.110 61.300 -0.025 0.000 1.123 42 I CB 1.709 39.693 38.000 -0.027 0.000 1.237 42 I HN 0.233 nan 8.210 nan 0.000 0.460 43 E N 5.837 126.022 120.200 -0.025 0.000 2.816 43 E HA 0.100 4.450 4.350 -0.001 0.000 0.260 43 E C 0.128 176.712 176.600 -0.026 0.000 1.414 43 E CA -0.231 56.154 56.400 -0.026 0.000 1.074 43 E CB 0.534 30.219 29.700 -0.025 0.000 1.123 43 E HN 0.420 nan 8.360 nan 0.000 0.664 44 K N -2.043 118.340 120.400 -0.028 0.000 3.016 44 K HA -0.227 4.093 4.320 -0.001 0.000 0.262 44 K C -1.190 175.396 176.600 -0.024 0.000 1.043 44 K CA 0.488 56.758 56.287 -0.028 0.000 0.761 44 K CB -1.682 30.802 32.500 -0.027 0.000 1.230 44 K HN 0.417 nan 8.250 nan 0.000 0.485 45 A N 0.652 123.458 122.820 -0.025 0.000 2.579 45 A HA 0.283 4.602 4.320 -0.001 0.000 0.288 45 A C 0.941 178.509 177.584 -0.027 0.000 1.079 45 A CA -0.770 51.256 52.037 -0.018 0.000 0.889 45 A CB 0.741 19.733 19.000 -0.014 0.000 1.439 45 A HN 0.167 nan 8.150 nan 0.000 0.399 46 E N 1.347 121.527 120.200 -0.034 0.000 2.301 46 E HA -0.130 4.219 4.350 -0.001 0.000 0.202 46 E C 0.818 177.381 176.600 -0.060 0.000 1.017 46 E CA 1.531 57.891 56.400 -0.067 0.000 0.831 46 E CB -0.108 29.530 29.700 -0.103 0.000 0.742 46 E HN 1.132 nan 8.360 nan 0.000 0.491 47 G N -0.458 108.323 108.800 -0.032 0.000 2.718 47 G HA2 0.516 4.475 3.960 -0.001 0.000 0.295 47 G HA3 0.516 4.475 3.960 -0.001 0.000 0.295 47 G C -1.137 173.760 174.900 -0.006 0.000 1.421 47 G CA -0.104 44.984 45.100 -0.021 0.000 0.902 47 G HN 0.225 nan 8.290 nan 0.000 0.501 48 S N -1.302 114.396 115.700 -0.003 0.000 2.595 48 S HA 0.963 5.433 4.470 -0.001 0.000 0.270 48 S C -0.707 173.893 174.600 0.000 0.000 1.145 48 S CA -0.284 57.916 58.200 0.000 0.000 0.825 48 S CB 1.470 64.664 63.200 -0.009 0.000 1.107 48 S HN 2.612 nan 8.310 nan 0.000 0.461 49 A N 0.162 122.984 122.820 0.002 0.000 2.586 49 A HA 0.674 4.993 4.320 -0.001 0.000 0.298 49 A C -2.064 175.521 177.584 0.001 0.000 1.013 49 A CA -0.624 51.410 52.037 -0.005 0.000 0.707 49 A CB 0.863 19.864 19.000 0.001 0.000 1.276 49 A HN 2.020 nan 8.150 nan 0.000 0.414 50 L N 1.579 122.796 121.223 -0.009 0.000 2.410 50 L HA 0.890 5.230 4.340 -0.001 0.000 0.270 50 L C -1.598 175.270 176.870 -0.004 0.000 0.983 50 L CA -0.474 54.367 54.840 0.001 0.000 0.822 50 L CB 2.206 44.262 42.059 -0.004 0.000 1.285 50 L HN 0.621 nan 8.230 nan 0.000 0.409 51 V N 4.483 124.405 119.914 0.014 0.000 2.407 51 V HA 0.488 4.608 4.120 -0.001 0.000 0.291 51 V C -0.217 175.894 176.094 0.027 0.000 1.018 51 V CA -0.684 61.626 62.300 0.016 0.000 0.842 51 V CB 1.546 33.390 31.823 0.034 0.000 0.996 51 V HN 0.733 nan 8.190 nan 0.000 0.426 52 K N 3.999 124.410 120.400 0.019 0.000 2.174 52 K HA 0.688 5.008 4.320 -0.001 0.000 0.275 52 K C -0.801 175.821 176.600 0.037 0.000 1.015 52 K CA -0.401 55.901 56.287 0.024 0.000 0.933 52 K CB 1.525 34.033 32.500 0.014 0.000 1.025 52 K HN 0.510 nan 8.250 nan 0.000 0.463 53 L N 2.843 124.092 121.223 0.043 0.000 2.529 53 L HA 0.376 4.716 4.340 -0.001 0.000 0.258 53 L C 0.113 177.003 176.870 0.033 0.000 1.032 53 L CA 0.410 55.285 54.840 0.058 0.000 0.899 53 L CB 0.805 42.914 42.059 0.083 0.000 1.174 53 L HN 0.853 nan 8.230 nan 0.000 0.458 54 G N 3.234 112.049 108.800 0.026 0.000 2.556 54 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.283 54 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.283 54 G C 0.337 175.241 174.900 0.007 0.000 1.177 54 G CA 0.493 45.598 45.100 0.008 0.000 0.978 54 G HN 0.540 nan 8.290 nan 0.000 0.554 55 D N 1.187 121.588 120.400 0.002 0.000 2.339 55 D HA 0.268 4.908 4.640 -0.001 0.000 0.217 55 D C 1.256 177.564 176.300 0.014 0.000 1.050 55 D CA 0.959 54.962 54.000 0.004 0.000 0.856 55 D CB 0.093 40.891 40.800 -0.003 0.000 0.922 55 D HN 0.367 nan 8.370 nan 0.000 0.518 56 T N 1.425 115.990 114.554 0.018 0.000 2.910 56 T HA 0.362 4.712 4.350 -0.001 0.000 0.293 56 T C 0.105 174.828 174.700 0.038 0.000 1.015 56 T CA -0.314 61.805 62.100 0.032 0.000 1.094 56 T CB 0.938 69.826 68.868 0.032 0.000 0.968 56 T HN 0.130 nan 8.240 nan 0.000 0.521 57 Q N 0.380 120.208 119.800 0.047 0.000 2.386 57 Q HA 0.745 5.085 4.340 -0.001 0.000 0.274 57 Q C -1.900 174.136 176.000 0.060 0.000 1.011 57 Q CA -1.069 54.763 55.803 0.047 0.000 0.867 57 Q CB 2.030 30.789 28.738 0.036 0.000 1.409 57 Q HN 0.457 nan 8.270 nan 0.000 0.395 58 V N 1.447 121.396 119.914 0.058 0.000 2.851 58 V HA 0.683 4.803 4.120 -0.001 0.000 0.307 58 V C -1.314 174.817 176.094 0.062 0.000 1.129 58 V CA -0.455 61.887 62.300 0.070 0.000 0.932 58 V CB 2.233 34.096 31.823 0.067 0.000 1.024 58 V HN 0.761 nan 8.190 nan 0.000 0.426 59 V N 5.073 125.031 119.914 0.074 0.000 2.850 59 V HA 0.860 4.979 4.120 -0.001 0.000 0.315 59 V C -0.410 175.726 176.094 0.069 0.000 1.064 59 V CA -0.718 61.613 62.300 0.052 0.000 0.979 59 V CB 1.635 33.472 31.823 0.022 0.000 1.039 59 V HN 0.735 nan 8.190 nan 0.000 0.452 60 V N 1.060 121.004 119.914 0.051 0.000 2.711 60 V HA 0.797 4.916 4.120 -0.001 0.000 0.304 60 V C 0.218 176.338 176.094 0.043 0.000 1.097 60 V CA -0.075 62.259 62.300 0.058 0.000 0.906 60 V CB 1.914 33.772 31.823 0.059 0.000 1.015 60 V HN 1.208 nan 8.190 nan 0.000 0.427 61 G N 2.976 111.804 108.800 0.047 0.000 2.590 61 G HA2 0.623 4.583 3.960 -0.001 0.000 0.310 61 G HA3 0.623 4.583 3.960 -0.001 0.000 0.310 61 G C -1.234 173.697 174.900 0.052 0.000 1.347 61 G CA -0.559 44.562 45.100 0.035 0.000 0.963 61 G HN 0.518 nan 8.290 nan 0.000 0.494 62 V N 3.545 123.484 119.914 0.042 0.000 2.407 62 V HA 0.441 4.561 4.120 -0.001 0.000 0.278 62 V C -0.213 175.917 176.094 0.059 0.000 1.037 62 V CA -0.560 61.773 62.300 0.056 0.000 0.900 62 V CB 1.355 33.191 31.823 0.023 0.000 0.983 62 V HN 0.555 nan 8.190 nan 0.000 0.459 63 K N 5.069 125.544 120.400 0.126 0.000 2.295 63 K HA 0.793 5.113 4.320 -0.001 0.000 0.239 63 K C -0.829 175.891 176.600 0.201 0.000 0.991 63 K CA -0.673 55.700 56.287 0.144 0.000 0.845 63 K CB 2.350 34.936 32.500 0.144 0.000 1.197 63 K HN 0.563 nan 8.250 nan 0.000 0.441 64 M N 1.177 120.890 119.600 0.190 0.000 2.465 64 M HA 0.290 4.770 4.480 -0.001 0.000 0.284 64 M C -1.440 175.096 176.300 0.392 0.000 1.212 64 M CA -0.716 54.695 55.300 0.185 0.000 0.910 64 M CB 3.175 35.676 32.600 -0.164 0.000 1.725 64 M HN 0.594 nan 8.290 nan 0.000 0.477 65 Q N 0.010 120.119 119.800 0.516 0.000 2.617 65 Q HA 0.543 4.883 4.340 -0.001 0.000 0.270 65 Q C -3.222 172.768 176.000 -0.017 0.000 0.967 65 Q CA -1.790 54.185 55.803 0.288 0.000 0.887 65 Q CB 1.583 30.466 28.738 0.241 0.000 1.516 65 Q HN 0.203 nan 8.270 nan 0.000 0.395 66 P HA 0.351 nan 4.420 nan 0.000 0.266 66 P C -0.285 176.864 177.300 -0.251 0.000 1.193 66 P CA 0.795 63.553 63.100 -0.571 0.000 0.770 66 P CB 0.578 31.890 31.700 -0.646 0.000 0.836 67 G N 0.540 109.216 108.800 -0.206 0.000 2.349 67 G HA2 0.265 4.225 3.960 -0.001 0.000 0.294 67 G HA3 0.265 4.225 3.960 -0.001 0.000 0.294 67 G C -1.797 173.044 174.900 -0.097 0.000 1.380 67 G CA -0.569 44.468 45.100 -0.105 0.000 0.811 67 G HN 0.319 nan 8.290 nan 0.000 0.519 68 E N 0.713 120.877 120.200 -0.060 0.000 2.216 68 E HA 0.445 4.794 4.350 -0.001 0.000 0.279 68 E C -2.071 174.502 176.600 -0.044 0.000 0.997 68 E CA -1.225 55.144 56.400 -0.052 0.000 0.817 68 E CB 2.004 31.683 29.700 -0.036 0.000 1.096 68 E HN 0.192 nan 8.360 nan 0.000 0.393 69 P HA 0.163 nan 4.420 nan 0.000 0.275 69 P C -0.806 176.478 177.300 -0.026 0.000 1.266 69 P CA -0.457 62.622 63.100 -0.035 0.000 0.793 69 P CB 0.504 32.184 31.700 -0.033 0.000 1.074 70 A N 1.364 124.170 122.820 -0.022 0.000 2.332 70 A HA 0.340 4.659 4.320 -0.001 0.000 0.258 70 A C -1.346 176.229 177.584 -0.014 0.000 1.087 70 A CA -0.937 51.090 52.037 -0.016 0.000 0.802 70 A CB -1.083 17.908 19.000 -0.014 0.000 1.042 70 A HN 0.401 nan 8.150 nan 0.000 0.489 71 P HA -0.246 nan 4.420 nan 0.000 0.218 71 P C 0.787 178.081 177.300 -0.010 0.000 1.154 71 P CA 1.894 64.988 63.100 -0.010 0.000 0.872 71 P CB -0.093 31.603 31.700 -0.007 0.000 0.790 72 D N -0.652 119.743 120.400 -0.009 0.000 2.127 72 D HA -0.102 4.538 4.640 -0.001 0.000 0.206 72 D C 0.258 176.553 176.300 -0.009 0.000 0.989 72 D CA 1.318 55.313 54.000 -0.008 0.000 0.877 72 D CB -1.906 38.889 40.800 -0.007 0.000 1.042 72 D HN 0.078 nan 8.370 nan 0.000 0.455 73 T N 2.586 117.134 114.554 -0.010 0.000 2.743 73 T HA 0.259 4.608 4.350 -0.001 0.000 0.290 73 T C -1.880 172.812 174.700 -0.013 0.000 0.908 73 T CA -0.932 61.162 62.100 -0.010 0.000 1.092 73 T CB 1.503 70.365 68.868 -0.009 0.000 0.882 73 T HN 0.177 nan 8.240 nan 0.000 0.531 74 P HA 0.176 nan 4.420 nan 0.000 0.261 74 P C 0.643 177.934 177.300 -0.016 0.000 1.268 74 P CA 0.121 63.211 63.100 -0.017 0.000 0.833 74 P CB 0.390 32.080 31.700 -0.016 0.000 1.231 75 D N -0.355 120.038 120.400 -0.011 0.000 2.360 75 D HA 0.099 4.739 4.640 -0.001 0.000 0.210 75 D C 0.403 176.702 176.300 -0.002 0.000 1.047 75 D CA 0.382 54.378 54.000 -0.007 0.000 0.854 75 D CB 0.484 41.281 40.800 -0.005 0.000 0.936 75 D HN 0.054 nan 8.370 nan 0.000 0.514 76 R N -1.472 119.026 120.500 -0.003 0.000 2.764 76 R HA 0.550 4.890 4.340 -0.001 0.000 0.270 76 R C 0.356 176.657 176.300 0.003 0.000 1.014 76 R CA -0.840 55.264 56.100 0.007 0.000 0.904 76 R CB 0.912 31.218 30.300 0.009 0.000 1.236 76 R HN -0.072 nan 8.270 nan 0.000 0.466 77 G N 0.167 108.981 108.800 0.022 0.000 2.489 77 G HA2 0.507 4.467 3.960 -0.001 0.000 0.271 77 G HA3 0.507 4.467 3.960 -0.001 0.000 0.271 77 G C -0.436 174.462 174.900 -0.002 0.000 1.427 77 G CA -0.262 44.852 45.100 0.022 0.000 1.057 77 G HN 0.346 nan 8.290 nan 0.000 0.532 78 V N -2.195 117.706 119.914 -0.021 0.000 3.147 78 V HA 0.629 4.748 4.120 -0.001 0.000 0.306 78 V C -0.820 175.217 176.094 -0.095 0.000 1.209 78 V CA -0.914 61.351 62.300 -0.057 0.000 1.023 78 V CB 1.924 33.700 31.823 -0.079 0.000 1.059 78 V HN 0.612 nan 8.190 nan 0.000 0.435 79 I N 3.740 124.256 120.570 -0.090 0.000 2.439 79 I HA 0.482 4.651 4.170 -0.001 0.000 0.283 79 I C -1.067 174.989 176.117 -0.103 0.000 1.023 79 I CA -0.498 60.742 61.300 -0.101 0.000 1.100 79 I CB 1.769 39.742 38.000 -0.047 0.000 1.238 79 I HN 0.438 nan 8.210 nan 0.000 0.445 80 I N 6.866 127.340 120.570 -0.159 0.000 2.437 80 I HA 0.439 4.609 4.170 -0.001 0.000 0.298 80 I C 0.011 176.142 176.117 0.022 0.000 0.984 80 I CA -1.009 60.250 61.300 -0.068 0.000 1.214 80 I CB 1.625 39.580 38.000 -0.075 0.000 1.365 80 I HN 0.130 nan 8.210 nan 0.000 0.469 81 V N 5.770 125.712 119.914 0.047 0.000 2.443 81 V HA 0.330 4.449 4.120 -0.001 0.000 0.272 81 V C -0.107 176.023 176.094 0.060 0.000 1.002 81 V CA -0.663 61.673 62.300 0.060 0.000 0.840 81 V CB 0.600 32.445 31.823 0.037 0.000 1.042 81 V HN 0.766 nan 8.190 nan 0.000 0.446 82 N N 2.007 120.756 118.700 0.081 0.000 2.477 82 N HA 0.906 5.645 4.740 -0.001 0.000 0.284 82 N C -0.220 175.308 175.510 0.030 0.000 1.182 82 N CA -0.404 52.678 53.050 0.053 0.000 0.949 82 N CB 2.085 40.611 38.487 0.064 0.000 1.204 82 N HN 0.742 nan 8.380 nan 0.000 0.526 83 A N 0.447 123.264 122.820 -0.006 0.000 2.569 83 A HA 0.654 4.973 4.320 -0.001 0.000 0.290 83 A C -1.590 175.938 177.584 -0.094 0.000 1.136 83 A CA -0.640 51.372 52.037 -0.041 0.000 0.710 83 A CB 1.473 20.442 19.000 -0.050 0.000 1.303 83 A HN 0.699 nan 8.150 nan 0.000 0.413 84 E N 0.040 120.139 120.200 -0.169 0.000 2.287 84 E HA 0.412 4.761 4.350 -0.001 0.000 0.274 84 E C -1.775 174.628 176.600 -0.328 0.000 0.896 84 E CA -0.596 55.656 56.400 -0.246 0.000 0.788 84 E CB 1.889 31.406 29.700 -0.306 0.000 1.244 84 E HN 0.285 nan 8.360 nan 0.000 0.408 85 L N 3.706 124.707 121.223 -0.371 0.000 2.598 85 L HA 0.144 4.484 4.340 -0.001 0.000 0.241 85 L C 0.015 176.667 176.870 -0.363 0.000 1.244 85 L CA -0.369 54.134 54.840 -0.561 0.000 1.198 85 L CB -0.044 41.335 42.059 -1.133 0.000 1.448 85 L HN 0.414 nan 8.230 nan 0.000 0.406 86 V N 0.309 120.101 119.914 -0.203 0.000 3.388 86 V HA 0.040 4.159 4.120 -0.001 0.000 0.301 86 V C -1.393 174.790 176.094 0.148 0.000 1.160 86 V CA -0.758 61.514 62.300 -0.046 0.000 1.277 86 V CB -0.294 31.488 31.823 -0.068 0.000 1.018 86 V HN 0.413 nan 8.190 nan 0.000 0.504 87 P HA 0.060 nan 4.420 nan 0.000 0.237 87 P C 1.428 178.797 177.300 0.115 0.000 1.178 87 P CA 0.082 63.271 63.100 0.149 0.000 0.766 87 P CB 0.090 31.844 31.700 0.090 0.000 0.876 88 L N 0.323 121.617 121.223 0.118 0.000 2.046 88 L HA -0.117 4.223 4.340 -0.001 0.000 0.208 88 L C 2.150 179.086 176.870 0.110 0.000 1.077 88 L CA 2.042 56.946 54.840 0.107 0.000 0.747 88 L CB -1.282 40.859 42.059 0.136 0.000 0.896 88 L HN -0.067 nan 8.230 nan 0.000 0.432 89 A N -2.599 120.323 122.820 0.170 0.000 2.067 89 A HA 0.222 4.541 4.320 -0.001 0.000 0.217 89 A C 1.196 178.842 177.584 0.102 0.000 1.156 89 A CA 0.935 53.086 52.037 0.190 0.000 0.683 89 A CB -0.175 19.007 19.000 0.303 0.000 0.808 89 A HN 0.421 nan 8.150 nan 0.000 0.455 90 S N -2.921 112.800 115.700 0.036 0.000 2.567 90 S HA 0.466 4.935 4.470 -0.001 0.000 0.270 90 S C -2.538 171.970 174.600 -0.154 0.000 1.152 90 S CA -0.710 57.361 58.200 -0.215 0.000 0.835 90 S CB 1.417 64.144 63.200 -0.788 0.000 1.115 90 S HN -0.073 nan 8.310 nan 0.000 0.459 91 P HA -0.037 nan 4.420 nan 0.000 0.213 91 P C 1.374 178.616 177.300 -0.096 0.000 1.170 91 P CA 1.678 64.720 63.100 -0.097 0.000 0.893 91 P CB -0.186 31.459 31.700 -0.093 0.000 0.784 92 T N -0.457 113.991 114.554 -0.176 0.000 2.665 92 T HA -0.151 4.198 4.350 -0.001 0.000 0.268 92 T C 0.695 175.407 174.700 0.019 0.000 1.035 92 T CA 0.732 62.765 62.100 -0.113 0.000 1.151 92 T CB -1.228 67.537 68.868 -0.172 0.000 0.862 92 T HN 0.009 nan 8.240 nan 0.000 0.438 93 F N 2.079 122.024 119.950 -0.007 0.000 2.604 93 F HA -0.012 4.514 4.527 -0.001 0.000 0.390 93 F C 1.081 176.875 175.800 -0.011 0.000 1.053 93 F CA -0.778 57.215 58.000 -0.011 0.000 1.256 93 F CB 0.144 39.134 39.000 -0.017 0.000 0.996 93 F HN 0.101 nan 8.300 nan 0.000 0.564 94 E N 4.988 125.305 120.200 0.195 0.000 2.422 94 E HA 0.021 4.370 4.350 -0.001 0.000 0.260 94 E C -1.530 175.109 176.600 0.063 0.000 1.108 94 E CA -0.905 55.550 56.400 0.092 0.000 0.943 94 E CB 0.455 30.186 29.700 0.053 0.000 0.961 94 E HN 0.191 nan 8.360 nan 0.000 0.443 95 P HA 0.038 nan 4.420 nan 0.000 0.209 95 P C -0.048 177.258 177.300 0.010 0.000 1.203 95 P CA 0.626 63.744 63.100 0.030 0.000 0.916 95 P CB -0.055 31.662 31.700 0.027 0.000 0.763 96 G N 1.751 110.556 108.800 0.008 0.000 2.378 96 G HA2 0.377 4.337 3.960 -0.001 0.000 0.255 96 G HA3 0.377 4.337 3.960 -0.001 0.000 0.255 96 G C -2.162 172.731 174.900 -0.011 0.000 1.270 96 G CA -0.532 44.568 45.100 -0.000 0.000 0.876 96 G HN 0.147 nan 8.290 nan 0.000 0.521 97 P HA 0.459 nan 4.420 nan 0.000 0.278 97 P C -2.699 174.591 177.300 -0.017 0.000 1.266 97 P CA -1.331 61.751 63.100 -0.031 0.000 0.807 97 P CB 1.062 32.738 31.700 -0.040 0.000 1.094 98 P HA 0.281 nan 4.420 nan 0.000 0.305 98 P C -0.489 176.796 177.300 -0.025 0.000 1.387 98 P CA -0.372 62.711 63.100 -0.028 0.000 0.903 98 P CB 0.904 32.592 31.700 -0.020 0.000 0.979 99 D N 2.021 122.399 120.400 -0.036 0.000 2.393 99 D HA -0.056 4.584 4.640 -0.001 0.000 0.246 99 D C 0.885 177.169 176.300 -0.026 0.000 1.275 99 D CA -0.137 53.848 54.000 -0.025 0.000 0.979 99 D CB 1.337 42.120 40.800 -0.029 0.000 1.101 99 D HN 0.583 nan 8.370 nan 0.000 0.505 100 E N 0.762 120.954 120.200 -0.012 0.000 2.028 100 E HA -0.208 4.142 4.350 -0.001 0.000 0.190 100 E C 1.558 178.148 176.600 -0.017 0.000 0.984 100 E CA 0.471 56.867 56.400 -0.007 0.000 0.800 100 E CB -0.368 29.335 29.700 0.006 0.000 0.758 100 E HN 0.388 nan 8.360 nan 0.000 0.448 101 N N 0.904 119.592 118.700 -0.020 0.000 2.060 101 N HA -0.174 4.566 4.740 -0.001 0.000 0.195 101 N C 2.058 177.525 175.510 -0.071 0.000 1.028 101 N CA 1.619 54.648 53.050 -0.034 0.000 0.861 101 N CB -0.372 38.094 38.487 -0.035 0.000 1.029 101 N HN 0.162 nan 8.380 nan 0.000 0.428 102 S N 1.265 116.899 115.700 -0.110 0.000 2.389 102 S HA -0.143 4.327 4.470 -0.001 0.000 0.229 102 S C 2.066 176.630 174.600 -0.060 0.000 1.048 102 S CA 1.025 59.156 58.200 -0.115 0.000 1.117 102 S CB -0.254 62.876 63.200 -0.116 0.000 1.020 102 S HN 0.231 nan 8.310 nan 0.000 0.430 103 I N 1.239 121.785 120.570 -0.039 0.000 2.185 103 I HA -0.214 3.955 4.170 -0.001 0.000 0.246 103 I C 2.501 178.612 176.117 -0.010 0.000 1.088 103 I CA 1.681 62.971 61.300 -0.017 0.000 1.347 103 I CB -1.530 36.465 38.000 -0.008 0.000 1.041 103 I HN 0.392 nan 8.210 nan 0.000 0.415 104 E N 1.430 121.624 120.200 -0.010 0.000 2.007 104 E HA -0.236 4.114 4.350 -0.001 0.000 0.194 104 E C 2.313 178.916 176.600 0.004 0.000 0.999 104 E CA 1.343 57.744 56.400 0.002 0.000 0.811 104 E CB -0.437 29.267 29.700 0.008 0.000 0.762 104 E HN 0.347 nan 8.360 nan 0.000 0.450 105 L N 0.249 121.467 121.223 -0.007 0.000 2.013 105 L HA -0.253 4.086 4.340 -0.001 0.000 0.212 105 L C 2.325 179.198 176.870 0.004 0.000 1.073 105 L CA 2.231 57.070 54.840 -0.002 0.000 0.753 105 L CB -0.636 41.409 42.059 -0.023 0.000 0.890 105 L HN 0.319 nan 8.230 nan 0.000 0.432 106 A N -0.167 122.650 122.820 -0.005 0.000 1.869 106 A HA -0.314 4.005 4.320 -0.001 0.000 0.218 106 A C 2.355 179.948 177.584 0.015 0.000 1.203 106 A CA 2.389 54.430 52.037 0.007 0.000 0.638 106 A CB -0.748 18.254 19.000 0.004 0.000 0.831 106 A HN 0.531 nan 8.150 nan 0.000 0.450 107 R N -1.095 119.413 120.500 0.013 0.000 2.073 107 R HA -0.069 4.270 4.340 -0.001 0.000 0.234 107 R C 2.119 178.431 176.300 0.020 0.000 1.134 107 R CA 1.372 57.481 56.100 0.016 0.000 0.952 107 R CB -0.756 29.552 30.300 0.014 0.000 0.850 107 R HN 0.365 nan 8.270 nan 0.000 0.433 108 V N 0.614 120.542 119.914 0.024 0.000 2.250 108 V HA -0.297 3.823 4.120 -0.001 0.000 0.250 108 V C 2.321 178.434 176.094 0.031 0.000 1.060 108 V CA 2.002 64.321 62.300 0.031 0.000 1.030 108 V CB -0.375 31.471 31.823 0.038 0.000 0.643 108 V HN 0.184 nan 8.190 nan 0.000 0.445 109 V N 0.286 120.218 119.914 0.030 0.000 2.343 109 V HA -0.275 3.845 4.120 -0.001 0.000 0.247 109 V C 2.418 178.527 176.094 0.025 0.000 1.051 109 V CA 2.350 64.669 62.300 0.032 0.000 1.036 109 V CB -0.661 31.183 31.823 0.035 0.000 0.654 109 V HN 0.718 nan 8.190 nan 0.000 0.451 110 D N -0.195 120.218 120.400 0.022 0.000 2.144 110 D HA -0.189 4.450 4.640 -0.001 0.000 0.199 110 D C 2.311 178.619 176.300 0.013 0.000 0.984 110 D CA 1.287 55.297 54.000 0.016 0.000 0.834 110 D CB 0.076 40.885 40.800 0.015 0.000 0.955 110 D HN 0.344 nan 8.370 nan 0.000 0.465 111 R N -0.037 120.472 120.500 0.016 0.000 2.088 111 R HA -0.090 4.250 4.340 -0.001 0.000 0.232 111 R C 2.601 178.908 176.300 0.012 0.000 1.136 111 R CA 1.761 57.870 56.100 0.015 0.000 0.926 111 R CB -0.926 29.385 30.300 0.019 0.000 0.837 111 R HN 0.236 nan 8.270 nan 0.000 0.429 112 G N 0.801 109.610 108.800 0.015 0.000 2.513 112 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.219 112 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.219 112 G C 1.294 176.193 174.900 -0.001 0.000 1.160 112 G CA 1.312 46.416 45.100 0.008 0.000 0.767 112 G HN 0.150 nan 8.290 nan 0.000 0.571 113 I N 0.371 120.942 120.570 0.002 0.000 2.113 113 I HA -0.081 4.089 4.170 -0.001 0.000 0.238 113 I C 2.761 178.877 176.117 -0.002 0.000 1.070 113 I CA 1.560 62.859 61.300 -0.002 0.000 1.332 113 I CB -0.439 37.564 38.000 0.004 0.000 1.044 113 I HN 0.160 nan 8.210 nan 0.000 0.402 114 R N 0.353 120.854 120.500 0.000 0.000 2.120 114 R HA -0.162 4.178 4.340 -0.001 0.000 0.234 114 R C 1.935 178.234 176.300 -0.000 0.000 1.123 114 R CA 1.305 57.404 56.100 -0.001 0.000 0.975 114 R CB -0.065 30.235 30.300 -0.001 0.000 0.866 114 R HN 0.301 nan 8.270 nan 0.000 0.446 115 E N 0.058 120.259 120.200 0.001 0.000 2.216 115 E HA -0.028 4.322 4.350 -0.001 0.000 0.192 115 E C 1.717 178.315 176.600 -0.002 0.000 0.988 115 E CA 0.805 57.206 56.400 0.002 0.000 0.834 115 E CB 0.125 29.828 29.700 0.006 0.000 0.772 115 E HN 0.236 nan 8.360 nan 0.000 0.479 116 S N 0.424 116.119 115.700 -0.007 0.000 2.561 116 S HA -0.036 4.433 4.470 -0.001 0.000 0.225 116 S C 0.256 174.850 174.600 -0.011 0.000 0.977 116 S CA 0.064 58.256 58.200 -0.013 0.000 0.926 116 S CB -0.031 63.154 63.200 -0.024 0.000 0.769 116 S HN 0.279 nan 8.310 nan 0.000 0.533 117 E N -0.189 120.008 120.200 -0.006 0.000 2.403 117 E HA -0.263 4.087 4.350 -0.001 0.000 0.241 117 E C 0.534 177.131 176.600 -0.005 0.000 1.201 117 E CA 0.310 56.708 56.400 -0.003 0.000 0.721 117 E CB -1.329 28.369 29.700 -0.002 0.000 1.245 117 E HN 0.573 nan 8.360 nan 0.000 0.392 118 A N 0.309 123.123 122.820 -0.010 0.000 2.268 118 A HA 0.293 4.612 4.320 -0.001 0.000 0.221 118 A C 0.299 177.881 177.584 -0.004 0.000 1.287 118 A CA 0.371 52.400 52.037 -0.013 0.000 0.902 118 A CB 0.440 19.425 19.000 -0.026 0.000 0.877 118 A HN 0.088 nan 8.150 nan 0.000 0.487 119 V N -0.813 119.103 119.914 0.004 0.000 2.924 119 V HA 0.166 4.285 4.120 -0.001 0.000 0.300 119 V C -1.578 174.527 176.094 0.019 0.000 1.227 119 V CA -0.882 61.425 62.300 0.013 0.000 0.954 119 V CB 2.287 34.116 31.823 0.010 0.000 1.055 119 V HN 0.266 nan 8.190 nan 0.000 0.429 120 D N 2.870 123.289 120.400 0.032 0.000 2.563 120 D HA 0.351 4.990 4.640 -0.001 0.000 0.222 120 D C 0.966 177.295 176.300 0.049 0.000 1.145 120 D CA -0.186 53.836 54.000 0.036 0.000 1.001 120 D CB 0.793 41.617 40.800 0.040 0.000 1.049 120 D HN 0.358 nan 8.370 nan 0.000 0.515 121 L N 1.243 122.489 121.223 0.038 0.000 2.447 121 L HA -0.158 4.182 4.340 -0.001 0.000 0.225 121 L C 2.335 179.234 176.870 0.049 0.000 1.148 121 L CA 1.125 55.991 54.840 0.044 0.000 0.808 121 L CB -0.658 41.414 42.059 0.023 0.000 0.928 121 L HN 0.327 nan 8.230 nan 0.000 0.448 122 S N -1.620 114.104 115.700 0.041 0.000 2.436 122 S HA -0.075 4.394 4.470 -0.001 0.000 0.228 122 S C 1.795 176.426 174.600 0.052 0.000 1.014 122 S CA 0.306 58.527 58.200 0.036 0.000 0.950 122 S CB -0.211 63.003 63.200 0.022 0.000 0.784 122 S HN 0.432 nan 8.310 nan 0.000 0.504 123 K N 0.978 121.421 120.400 0.071 0.000 2.459 123 K HA 0.257 4.577 4.320 -0.001 0.000 0.193 123 K C 0.460 177.168 176.600 0.180 0.000 1.030 123 K CA 0.299 56.642 56.287 0.094 0.000 1.026 123 K CB -0.172 32.377 32.500 0.082 0.000 0.809 123 K HN 0.437 nan 8.250 nan 0.000 0.504 124 L N 1.769 123.111 121.223 0.198 0.000 2.978 124 L HA 0.174 4.514 4.340 -0.001 0.000 0.239 124 L C -0.280 176.709 176.870 0.197 0.000 1.293 124 L CA -0.357 54.683 54.840 0.334 0.000 1.085 124 L CB 0.378 42.626 42.059 0.316 0.000 1.432 124 L HN -0.213 nan 8.230 nan 0.000 0.512 125 V N 1.088 121.067 119.914 0.108 0.000 2.320 125 V HA 0.170 4.289 4.120 -0.001 0.000 0.265 125 V C 1.429 177.499 176.094 -0.041 0.000 1.048 125 V CA -0.177 62.130 62.300 0.012 0.000 0.865 125 V CB 1.334 33.162 31.823 0.009 0.000 1.043 125 V HN 0.352 nan 8.190 nan 0.000 0.474 126 I N 3.217 123.696 120.570 -0.151 0.000 2.058 126 I HA -0.106 4.063 4.170 -0.001 0.000 0.235 126 I C 1.125 177.174 176.117 -0.114 0.000 1.053 126 I CA 1.464 62.639 61.300 -0.208 0.000 1.313 126 I CB 0.187 37.976 38.000 -0.351 0.000 1.039 126 I HN 0.772 nan 8.210 nan 0.000 0.396 127 E N 0.747 120.883 120.200 -0.106 0.000 2.314 127 E HA 0.354 4.703 4.350 -0.001 0.000 0.272 127 E C -0.943 175.622 176.600 -0.059 0.000 0.884 127 E CA -0.770 55.589 56.400 -0.068 0.000 0.753 127 E CB 1.536 31.196 29.700 -0.066 0.000 1.213 127 E HN 0.080 nan 8.360 nan 0.000 0.432 128 E N 0.878 121.054 120.200 -0.040 0.000 2.414 128 E HA 0.205 4.555 4.350 -0.001 0.000 0.263 128 E C 0.767 177.346 176.600 -0.035 0.000 1.000 128 E CA 1.421 57.802 56.400 -0.033 0.000 0.914 128 E CB 0.292 29.979 29.700 -0.022 0.000 0.948 128 E HN 0.859 nan 8.360 nan 0.000 0.444 129 G N 3.400 112.180 108.800 -0.034 0.000 2.155 129 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.257 129 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.257 129 G C 0.588 175.466 174.900 -0.037 0.000 0.983 129 G CA 0.825 45.906 45.100 -0.031 0.000 0.676 129 G HN 0.688 nan 8.290 nan 0.000 0.528 130 E N -1.586 118.584 120.200 -0.050 0.000 2.662 130 E HA 0.198 4.548 4.350 -0.001 0.000 0.205 130 E C 0.425 176.977 176.600 -0.081 0.000 1.003 130 E CA 0.022 56.389 56.400 -0.057 0.000 1.685 130 E CB 0.616 30.285 29.700 -0.052 0.000 2.386 130 E HN 0.332 nan 8.360 nan 0.000 1.092 131 K N 1.051 121.389 120.400 -0.103 0.000 2.501 131 K HA 0.487 4.806 4.320 -0.001 0.000 0.252 131 K C -1.338 175.155 176.600 -0.178 0.000 0.934 131 K CA -0.701 55.491 56.287 -0.158 0.000 0.797 131 K CB 3.043 35.426 32.500 -0.196 0.000 1.270 131 K HN 0.040 nan 8.250 nan 0.000 0.431 132 V N -1.826 117.963 119.914 -0.207 0.000 3.178 132 V HA 0.536 4.656 4.120 -0.001 0.000 0.302 132 V C -1.598 174.387 176.094 -0.182 0.000 1.262 132 V CA -1.325 60.874 62.300 -0.169 0.000 1.030 132 V CB 1.181 32.967 31.823 -0.061 0.000 1.074 132 V HN 0.824 nan 8.190 nan 0.000 0.438 133 W N 1.959 123.228 121.300 -0.052 0.000 2.446 133 W HA 0.610 5.269 4.660 -0.001 0.000 0.316 133 W C 0.111 176.576 176.519 -0.090 0.000 1.376 133 W CA -0.335 56.970 57.345 -0.067 0.000 1.300 133 W CB 0.806 30.250 29.460 -0.026 0.000 1.351 133 W HN 0.463 nan 8.180 nan 0.000 0.530 134 I N 5.318 126.009 120.570 0.201 0.000 2.297 134 I HA 0.103 4.272 4.170 -0.001 0.000 0.291 134 I C -0.206 175.854 176.117 -0.096 0.000 1.033 134 I CA -0.740 60.541 61.300 -0.032 0.000 1.253 134 I CB 0.572 38.492 38.000 -0.134 0.000 1.396 134 I HN -0.041 nan 8.210 nan 0.000 0.476 135 V N 7.859 127.685 119.914 -0.148 0.000 2.353 135 V HA 0.235 4.354 4.120 -0.001 0.000 0.264 135 V C 0.080 176.057 176.094 -0.195 0.000 1.049 135 V CA -0.265 61.971 62.300 -0.106 0.000 0.896 135 V CB 0.099 31.889 31.823 -0.055 0.000 1.025 135 V HN 0.368 nan 8.190 nan 0.000 0.475 136 F N 3.764 123.735 119.950 0.035 0.000 2.382 136 F HA 0.536 5.063 4.527 -0.001 0.000 0.331 136 F C 0.419 176.232 175.800 0.022 0.000 1.121 136 F CA -0.232 57.786 58.000 0.030 0.000 1.183 136 F CB 1.365 40.386 39.000 0.036 0.000 1.207 136 F HN 0.139 nan 8.300 nan 0.000 0.555 137 V N 2.187 122.236 119.914 0.224 0.000 2.637 137 V HA 0.165 4.284 4.120 -0.001 0.000 0.274 137 V C -1.501 174.667 176.094 0.123 0.000 1.004 137 V CA -0.890 61.489 62.300 0.131 0.000 0.894 137 V CB 1.325 33.194 31.823 0.077 0.000 1.046 137 V HN 0.642 nan 8.190 nan 0.000 0.467 138 D N 4.601 125.069 120.400 0.114 0.000 2.280 138 D HA 0.568 5.207 4.640 -0.001 0.000 0.236 138 D C -0.141 176.211 176.300 0.086 0.000 1.082 138 D CA -0.246 53.811 54.000 0.094 0.000 0.834 138 D CB 1.866 42.718 40.800 0.087 0.000 1.100 138 D HN 0.384 nan 8.370 nan 0.000 0.486 139 I N 2.411 123.021 120.570 0.067 0.000 2.395 139 I HA 0.163 4.333 4.170 -0.001 0.000 0.289 139 I C -0.066 176.093 176.117 0.070 0.000 1.023 139 I CA -0.235 61.103 61.300 0.064 0.000 1.350 139 I CB 0.760 38.778 38.000 0.030 0.000 1.409 139 I HN 0.389 nan 8.210 nan 0.000 0.507 140 H N 6.010 125.082 119.070 0.004 0.000 2.970 140 H HA 0.477 5.033 4.556 -0.001 0.000 0.315 140 H C -0.834 174.497 175.328 0.006 0.000 0.992 140 H CA -0.631 55.416 56.048 -0.001 0.000 1.363 140 H CB 1.632 31.396 29.762 0.003 0.000 1.532 140 H HN 0.727 nan 8.280 nan 0.000 0.514 141 A N 5.257 128.076 122.820 -0.002 0.000 2.440 141 A HA 0.259 4.578 4.320 -0.001 0.000 0.251 141 A C 0.645 178.316 177.584 0.146 0.000 1.089 141 A CA -0.247 51.824 52.037 0.056 0.000 0.779 141 A CB 0.378 19.376 19.000 -0.003 0.000 1.022 141 A HN 0.826 nan 8.150 nan 0.000 0.492 142 L N 0.612 121.918 121.223 0.139 0.000 2.435 142 L HA 0.273 4.613 4.340 -0.001 0.000 0.195 142 L C 0.118 177.052 176.870 0.106 0.000 1.072 142 L CA 0.330 55.251 54.840 0.134 0.000 0.833 142 L CB 0.138 42.255 42.059 0.096 0.000 1.081 142 L HN 0.604 nan 8.230 nan 0.000 0.485 143 D N -0.276 120.178 120.400 0.090 0.000 2.896 143 D HA 0.218 4.858 4.640 -0.001 0.000 0.241 143 D C -1.614 174.735 176.300 0.082 0.000 1.188 143 D CA -0.353 53.691 54.000 0.074 0.000 0.879 143 D CB 2.274 43.102 40.800 0.046 0.000 1.553 143 D HN -0.101 nan 8.370 nan 0.000 0.515 144 D N 1.972 122.422 120.400 0.084 0.000 2.472 144 D HA 0.237 4.877 4.640 -0.001 0.000 0.234 144 D C -0.431 175.889 176.300 0.034 0.000 1.088 144 D CA -0.341 53.717 54.000 0.096 0.000 0.882 144 D CB 0.883 41.793 40.800 0.183 0.000 1.037 144 D HN 0.122 nan 8.370 nan 0.000 0.520 145 D N 2.519 122.935 120.400 0.026 0.000 2.440 145 D HA 0.364 5.004 4.640 -0.001 0.000 0.216 145 D C 0.006 176.303 176.300 -0.004 0.000 1.150 145 D CA 0.218 54.218 54.000 0.001 0.000 0.832 145 D CB 0.202 40.999 40.800 -0.004 0.000 0.992 145 D HN 0.583 nan 8.370 nan 0.000 0.502 146 G N 1.031 109.838 108.800 0.012 0.000 2.841 146 G HA2 -0.089 3.870 3.960 -0.001 0.000 0.684 146 G HA3 -0.089 3.870 3.960 -0.001 0.000 0.684 146 G C -0.094 174.804 174.900 -0.004 0.000 1.273 146 G CA -0.450 44.651 45.100 0.000 0.000 0.811 146 G HN 0.219 nan 8.290 nan 0.000 0.631 147 N N -0.409 118.292 118.700 0.002 0.000 2.758 147 N HA -0.185 4.555 4.740 -0.001 0.000 0.248 147 N C 1.626 177.154 175.510 0.030 0.000 1.076 147 N CA 0.675 53.723 53.050 -0.003 0.000 0.696 147 N CB -0.713 37.732 38.487 -0.069 0.000 0.979 147 N HN 0.703 nan 8.380 nan 0.000 0.550 148 L N -0.413 120.840 121.223 0.050 0.000 2.263 148 L HA -0.208 4.132 4.340 -0.001 0.000 0.216 148 L C 2.395 179.297 176.870 0.053 0.000 1.111 148 L CA 0.920 55.794 54.840 0.057 0.000 0.773 148 L CB -0.387 41.711 42.059 0.065 0.000 0.906 148 L HN 0.442 nan 8.230 nan 0.000 0.439 149 L N 0.135 121.388 121.223 0.050 0.000 1.955 149 L HA -0.235 4.105 4.340 -0.001 0.000 0.213 149 L C 2.104 179.022 176.870 0.080 0.000 1.072 149 L CA 2.025 56.898 54.840 0.055 0.000 0.755 149 L CB -0.821 41.270 42.059 0.052 0.000 0.888 149 L HN 0.159 nan 8.230 nan 0.000 0.432 150 D N -0.175 120.286 120.400 0.101 0.000 2.104 150 D HA -0.168 4.472 4.640 -0.001 0.000 0.194 150 D C 2.195 178.588 176.300 0.156 0.000 0.994 150 D CA 1.682 55.779 54.000 0.162 0.000 0.830 150 D CB -0.365 40.587 40.800 0.252 0.000 0.959 150 D HN 0.500 nan 8.370 nan 0.000 0.452 151 A N 0.596 123.493 122.820 0.130 0.000 1.884 151 A HA -0.251 4.069 4.320 -0.001 0.000 0.219 151 A C 2.429 180.073 177.584 0.102 0.000 1.197 151 A CA 2.599 54.705 52.037 0.114 0.000 0.637 151 A CB -0.849 18.202 19.000 0.084 0.000 0.827 151 A HN 0.239 nan 8.150 nan 0.000 0.450 152 S N -0.313 115.437 115.700 0.083 0.000 2.423 152 S HA 0.049 4.519 4.470 -0.001 0.000 0.231 152 S C 2.188 176.836 174.600 0.081 0.000 1.014 152 S CA 1.043 59.286 58.200 0.072 0.000 0.965 152 S CB -0.420 62.810 63.200 0.050 0.000 0.785 152 S HN 0.826 nan 8.310 nan 0.000 0.495 153 A N 1.564 124.438 122.820 0.091 0.000 1.873 153 A HA 0.015 4.335 4.320 -0.001 0.000 0.215 153 A C 2.038 179.691 177.584 0.116 0.000 1.186 153 A CA 1.046 53.136 52.037 0.088 0.000 0.616 153 A CB -0.677 18.374 19.000 0.084 0.000 0.823 153 A HN 0.360 nan 8.150 nan 0.000 0.442 154 L N -0.161 121.157 121.223 0.158 0.000 1.989 154 L HA -0.147 4.193 4.340 -0.001 0.000 0.211 154 L C 2.963 179.972 176.870 0.231 0.000 1.071 154 L CA 2.136 57.130 54.840 0.256 0.000 0.749 154 L CB -1.161 41.039 42.059 0.236 0.000 0.890 154 L HN 0.403 nan 8.230 nan 0.000 0.431 155 A N -1.336 121.566 122.820 0.136 0.000 2.070 155 A HA -0.079 4.240 4.320 -0.001 0.000 0.220 155 A C 2.351 179.995 177.584 0.100 0.000 1.159 155 A CA 1.662 53.755 52.037 0.093 0.000 0.656 155 A CB -0.696 18.345 19.000 0.068 0.000 0.800 155 A HN 0.439 nan 8.150 nan 0.000 0.453 156 A N -0.910 121.975 122.820 0.108 0.000 1.984 156 A HA 0.189 4.508 4.320 -0.001 0.000 0.214 156 A C 1.923 179.567 177.584 0.101 0.000 1.173 156 A CA 1.220 53.310 52.037 0.088 0.000 0.673 156 A CB -0.313 18.730 19.000 0.071 0.000 0.830 156 A HN 0.490 nan 8.150 nan 0.000 0.453 157 I N -0.343 120.314 120.570 0.144 0.000 2.716 157 I HA 0.076 4.246 4.170 -0.001 0.000 0.259 157 I C 2.393 178.683 176.117 0.288 0.000 1.172 157 I CA 0.770 62.161 61.300 0.151 0.000 1.478 157 I CB -0.420 37.602 38.000 0.037 0.000 1.104 157 I HN 0.246 nan 8.210 nan 0.000 0.439 158 A N 0.750 123.793 122.820 0.372 0.000 1.845 158 A HA -0.109 4.211 4.320 -0.001 0.000 0.215 158 A C 2.536 180.183 177.584 0.105 0.000 1.195 158 A CA 1.980 54.141 52.037 0.206 0.000 0.616 158 A CB -1.421 17.577 19.000 -0.003 0.000 0.832 158 A HN 0.473 nan 8.150 nan 0.000 0.443 159 A N -0.548 122.318 122.820 0.077 0.000 1.908 159 A HA -0.111 4.209 4.320 -0.001 0.000 0.218 159 A C 2.222 179.829 177.584 0.038 0.000 1.181 159 A CA 1.656 53.720 52.037 0.044 0.000 0.627 159 A CB -0.647 18.378 19.000 0.041 0.000 0.818 159 A HN 0.486 nan 8.150 nan 0.000 0.445 160 L N -1.497 119.757 121.223 0.052 0.000 2.093 160 L HA -0.173 4.167 4.340 -0.001 0.000 0.208 160 L C 2.831 179.718 176.870 0.027 0.000 1.085 160 L CA 1.285 56.142 54.840 0.029 0.000 0.755 160 L CB -0.310 41.766 42.059 0.029 0.000 0.904 160 L HN 0.453 nan 8.230 nan 0.000 0.435 161 M N -0.886 118.750 119.600 0.061 0.000 2.086 161 M HA -0.196 4.283 4.480 -0.001 0.000 0.261 161 M C 1.126 177.446 176.300 0.035 0.000 1.067 161 M CA 1.513 56.851 55.300 0.063 0.000 1.116 161 M CB -0.240 32.434 32.600 0.124 0.000 1.348 161 M HN 0.202 nan 8.290 nan 0.000 0.407 162 N N 0.748 119.465 118.700 0.028 0.000 2.509 162 N HA 0.055 4.795 4.740 -0.001 0.000 0.239 162 N C -0.767 174.731 175.510 -0.019 0.000 1.215 162 N CA 0.243 53.295 53.050 0.003 0.000 0.882 162 N CB 0.178 38.663 38.487 -0.002 0.000 1.189 162 N HN 0.201 nan 8.380 nan 0.000 0.490 163 T N 0.757 115.291 114.554 -0.032 0.000 2.794 163 T HA 0.186 4.535 4.350 -0.001 0.000 0.280 163 T C 0.168 174.799 174.700 -0.115 0.000 0.987 163 T CA -0.423 61.635 62.100 -0.070 0.000 0.993 163 T CB 2.163 70.985 68.868 -0.076 0.000 0.939 163 T HN 0.039 nan 8.240 nan 0.000 0.449 164 K N 3.587 123.901 120.400 -0.143 0.000 2.316 164 K HA 0.427 4.746 4.320 -0.001 0.000 0.267 164 K C -0.581 175.830 176.600 -0.314 0.000 1.025 164 K CA -0.619 55.552 56.287 -0.194 0.000 0.896 164 K CB 0.724 33.149 32.500 -0.125 0.000 1.124 164 K HN 0.357 nan 8.250 nan 0.000 0.451 165 V N 7.070 126.665 119.914 -0.531 0.000 2.458 165 V HA 0.034 4.154 4.120 -0.001 0.000 0.287 165 V C -1.845 173.935 176.094 -0.524 0.000 1.009 165 V CA -0.998 60.840 62.300 -0.770 0.000 1.091 165 V CB 0.567 31.608 31.823 -1.304 0.000 0.960 165 V HN 0.769 nan 8.190 nan 0.000 0.476 166 P HA 0.080 nan 4.420 nan 0.000 0.286 166 P C 1.070 178.464 177.300 0.157 0.000 1.577 166 P CA 0.403 63.449 63.100 -0.090 0.000 0.805 166 P CB 0.087 31.798 31.700 0.018 0.000 1.706 167 A N 0.085 122.990 122.820 0.143 0.000 1.917 167 A HA -0.270 4.050 4.320 -0.001 0.000 0.219 167 A C 2.267 180.052 177.584 0.336 0.000 1.182 167 A CA 1.647 53.951 52.037 0.444 0.000 0.633 167 A CB -0.953 18.297 19.000 0.416 0.000 0.819 167 A HN 0.227 nan 8.150 nan 0.000 0.448 168 E N -0.814 119.496 120.200 0.184 0.000 2.038 168 E HA -0.258 4.091 4.350 -0.001 0.000 0.195 168 E C 2.305 178.957 176.600 0.087 0.000 1.000 168 E CA 1.429 57.901 56.400 0.121 0.000 0.803 168 E CB -0.160 29.579 29.700 0.065 0.000 0.750 168 E HN 0.645 nan 8.360 nan 0.000 0.448 169 R N -0.432 120.081 120.500 0.021 0.000 2.159 169 R HA -0.148 4.191 4.340 -0.001 0.000 0.237 169 R C 1.254 177.451 176.300 -0.170 0.000 1.131 169 R CA 1.378 57.402 56.100 -0.127 0.000 0.982 169 R CB -0.182 29.960 30.300 -0.262 0.000 0.868 169 R HN 0.113 nan 8.270 nan 0.000 0.453 170 F N 1.052 121.090 119.950 0.147 0.000 2.664 170 F HA 0.223 4.749 4.527 -0.001 0.000 0.303 170 F C -0.055 175.796 175.800 0.086 0.000 1.092 170 F CA -0.193 57.887 58.000 0.134 0.000 1.305 170 F CB 0.650 39.777 39.000 0.211 0.000 1.054 170 F HN 0.054 nan 8.300 nan 0.000 0.565 171 D N -0.158 120.375 120.400 0.221 0.000 2.947 171 D HA -0.168 4.471 4.640 -0.001 0.000 0.224 171 D C 0.721 177.107 176.300 0.143 0.000 1.132 171 D CA 0.512 54.600 54.000 0.146 0.000 0.801 171 D CB -1.556 39.311 40.800 0.111 0.000 1.097 171 D HN 0.251 nan 8.370 nan 0.000 0.431 172 L N -0.815 120.526 121.223 0.197 0.000 2.766 172 L HA 0.520 4.860 4.340 -0.001 0.000 0.242 172 L C 1.576 178.557 176.870 0.184 0.000 1.136 172 L CA 1.022 55.965 54.840 0.173 0.000 0.933 172 L CB 1.003 43.179 42.059 0.195 0.000 1.241 172 L HN 0.401 nan 8.230 nan 0.000 0.522 173 G N -0.758 108.150 108.800 0.180 0.000 2.278 173 G HA2 -0.026 3.934 3.960 -0.001 0.000 0.265 173 G HA3 -0.026 3.934 3.960 -0.001 0.000 0.265 173 G C -1.359 173.642 174.900 0.168 0.000 1.329 173 G CA -0.941 44.254 45.100 0.159 0.000 1.017 173 G HN -0.024 nan 8.290 nan 0.000 0.472 174 E N 1.005 121.302 120.200 0.161 0.000 2.259 174 E HA 0.403 4.753 4.350 -0.001 0.000 0.281 174 E C -0.830 175.904 176.600 0.224 0.000 1.027 174 E CA -0.672 55.817 56.400 0.150 0.000 0.838 174 E CB 0.994 30.760 29.700 0.109 0.000 1.066 174 E HN 0.362 nan 8.360 nan 0.000 0.401 175 D N 1.793 122.283 120.400 0.150 0.000 2.443 175 D HA 0.006 4.646 4.640 -0.001 0.000 0.234 175 D C -0.662 175.741 176.300 0.172 0.000 1.172 175 D CA 0.974 55.029 54.000 0.090 0.000 0.878 175 D CB 0.144 40.945 40.800 0.001 0.000 1.204 175 D HN 0.311 nan 8.370 nan 0.000 0.453 176 Y N -1.299 118.997 120.300 -0.005 0.000 2.597 176 Y HA 0.411 4.961 4.550 -0.001 0.000 0.340 176 Y C -0.948 174.934 175.900 -0.030 0.000 1.097 176 Y CA -1.554 56.541 58.100 -0.008 0.000 1.037 176 Y CB 0.704 39.168 38.460 0.008 0.000 1.305 176 Y HN 0.186 nan 8.280 nan 0.000 0.463 177 L N 3.707 125.008 121.223 0.130 0.000 2.453 177 L HA 0.206 4.545 4.340 -0.001 0.000 0.272 177 L C -0.122 176.793 176.870 0.075 0.000 1.182 177 L CA -0.142 54.726 54.840 0.047 0.000 0.858 177 L CB 0.881 42.979 42.059 0.066 0.000 1.120 177 L HN 0.930 nan 8.230 nan 0.000 0.474 178 L N 7.395 128.601 121.223 -0.029 0.000 2.410 178 L HA 0.204 4.544 4.340 -0.001 0.000 0.273 178 L C -1.788 175.118 176.870 0.061 0.000 1.144 178 L CA -1.372 53.458 54.840 -0.017 0.000 0.863 178 L CB 0.833 42.840 42.059 -0.087 0.000 1.140 178 L HN 0.516 nan 8.230 nan 0.000 0.463 179 P HA 0.030 nan 4.420 nan 0.000 0.263 179 P C -1.006 176.324 177.300 0.049 0.000 1.276 179 P CA 0.105 63.258 63.100 0.087 0.000 0.986 179 P CB 0.287 32.049 31.700 0.103 0.000 1.105 180 V N 5.164 125.099 119.914 0.035 0.000 2.334 180 V HA 0.244 4.363 4.120 -0.001 0.000 0.281 180 V C 1.628 177.729 176.094 0.011 0.000 1.016 180 V CA -0.297 62.015 62.300 0.020 0.000 0.832 180 V CB 1.352 33.187 31.823 0.019 0.000 0.999 180 V HN 0.449 nan 8.190 nan 0.000 0.439 181 R N 3.075 123.577 120.500 0.005 0.000 2.056 181 R HA 0.026 4.366 4.340 -0.001 0.000 0.220 181 R C 0.787 177.077 176.300 -0.017 0.000 1.187 181 R CA 0.910 57.008 56.100 -0.002 0.000 0.932 181 R CB 0.126 30.425 30.300 -0.001 0.000 0.821 181 R HN 0.724 nan 8.270 nan 0.000 0.449 182 D N -0.114 120.270 120.400 -0.026 0.000 2.506 182 D HA 0.227 4.867 4.640 -0.001 0.000 0.272 182 D C -0.876 175.379 176.300 -0.075 0.000 1.214 182 D CA -0.285 53.688 54.000 -0.045 0.000 1.067 182 D CB 1.192 41.968 40.800 -0.039 0.000 1.117 182 D HN 0.165 nan 8.370 nan 0.000 0.578 183 L N 1.885 123.041 121.223 -0.112 0.000 2.534 183 L HA 0.314 4.654 4.340 -0.001 0.000 0.259 183 L C -2.641 174.110 176.870 -0.199 0.000 1.108 183 L CA -1.555 53.166 54.840 -0.199 0.000 0.905 183 L CB 2.000 43.890 42.059 -0.282 0.000 1.138 183 L HN 0.086 nan 8.230 nan 0.000 0.475 184 P HA 0.222 nan 4.420 nan 0.000 0.275 184 P C -1.120 176.107 177.300 -0.123 0.000 1.227 184 P CA -0.109 62.930 63.100 -0.101 0.000 0.781 184 P CB 1.559 33.225 31.700 -0.056 0.000 0.906 185 V N 2.825 122.688 119.914 -0.086 0.000 2.612 185 V HA 0.253 4.372 4.120 -0.001 0.000 0.301 185 V C -0.328 175.760 176.094 -0.009 0.000 1.059 185 V CA -0.397 61.864 62.300 -0.065 0.000 0.886 185 V CB 2.044 33.803 31.823 -0.106 0.000 1.007 185 V HN 0.427 nan 8.190 nan 0.000 0.426 186 S N 3.628 119.350 115.700 0.037 0.000 2.508 186 S HA 0.706 5.176 4.470 -0.001 0.000 0.284 186 S C -0.339 174.345 174.600 0.140 0.000 1.192 186 S CA -0.595 57.652 58.200 0.077 0.000 1.070 186 S CB 1.776 65.027 63.200 0.086 0.000 1.004 186 S HN 0.488 nan 8.310 nan 0.000 0.493 187 V N 3.195 123.205 119.914 0.159 0.000 2.376 187 V HA 0.378 4.498 4.120 -0.001 0.000 0.287 187 V C 0.034 176.254 176.094 0.210 0.000 1.015 187 V CA -0.672 61.794 62.300 0.277 0.000 0.834 187 V CB 1.440 33.404 31.823 0.235 0.000 1.001 187 V HN 0.867 nan 8.190 nan 0.000 0.428 188 T N 4.038 118.706 114.554 0.189 0.000 2.767 188 T HA 0.513 4.863 4.350 -0.001 0.000 0.288 188 T C 0.132 174.869 174.700 0.062 0.000 0.963 188 T CA -0.258 61.904 62.100 0.103 0.000 1.019 188 T CB 1.012 69.916 68.868 0.060 0.000 0.923 188 T HN 0.748 nan 8.240 nan 0.000 0.468 189 S N 3.535 119.283 115.700 0.081 0.000 2.536 189 S HA 0.610 5.080 4.470 -0.001 0.000 0.298 189 S C -0.918 173.708 174.600 0.042 0.000 1.083 189 S CA -1.022 57.217 58.200 0.065 0.000 0.995 189 S CB 1.552 64.841 63.200 0.149 0.000 1.058 189 S HN 0.582 nan 8.310 nan 0.000 0.488 190 L N 3.029 124.257 121.223 0.007 0.000 2.295 190 L HA 0.629 4.969 4.340 -0.001 0.000 0.285 190 L C -1.608 175.252 176.870 -0.015 0.000 1.035 190 L CA -0.580 54.243 54.840 -0.029 0.000 0.806 190 L CB 0.548 42.583 42.059 -0.040 0.000 1.214 190 L HN 0.653 nan 8.230 nan 0.000 0.426 191 I N 5.483 125.995 120.570 -0.096 0.000 2.404 191 I HA 0.520 4.689 4.170 -0.001 0.000 0.293 191 I C -0.243 175.814 176.117 -0.100 0.000 0.992 191 I CA -0.501 60.762 61.300 -0.061 0.000 1.149 191 I CB 1.890 39.872 38.000 -0.029 0.000 1.315 191 I HN 0.389 nan 8.210 nan 0.000 0.446 192 V N 6.291 126.199 119.914 -0.010 0.000 2.624 192 V HA 0.837 4.957 4.120 -0.001 0.000 0.294 192 V C 0.034 176.142 176.094 0.023 0.000 1.077 192 V CA 0.570 62.869 62.300 -0.002 0.000 0.905 192 V CB 0.656 32.473 31.823 -0.010 0.000 1.025 192 V HN 1.248 nan 8.190 nan 0.000 0.440 193 G N 5.894 114.719 108.800 0.040 0.000 2.527 193 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.268 193 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.268 193 G C 0.624 175.550 174.900 0.043 0.000 1.175 193 G CA 0.702 45.825 45.100 0.037 0.000 0.962 193 G HN 1.067 nan 8.290 nan 0.000 0.560 194 N N 1.281 119.992 118.700 0.018 0.000 2.412 194 N HA 0.035 4.774 4.740 -0.001 0.000 0.184 194 N C 0.126 175.633 175.510 -0.005 0.000 1.101 194 N CA 0.449 53.502 53.050 0.006 0.000 0.881 194 N CB -0.033 38.445 38.487 -0.015 0.000 0.969 194 N HN 0.468 nan 8.380 nan 0.000 0.459 195 K N 1.516 121.921 120.400 0.009 0.000 2.183 195 K HA 0.149 4.468 4.320 -0.001 0.000 0.274 195 K C -0.451 176.243 176.600 0.157 0.000 1.009 195 K CA -0.568 55.739 56.287 0.033 0.000 0.888 195 K CB 0.915 33.363 32.500 -0.087 0.000 1.078 195 K HN 0.124 nan 8.250 nan 0.000 0.459 196 Y N 0.293 120.535 120.300 -0.097 0.000 2.334 196 Y HA 0.649 5.199 4.550 -0.000 0.000 0.325 196 Y C -0.663 175.242 175.900 0.008 0.000 1.308 196 Y CA -1.625 56.457 58.100 -0.029 0.000 1.389 196 Y CB 0.691 39.153 38.460 0.003 0.000 1.328 196 Y HN 0.233 nan 8.280 nan 0.000 0.532 197 L N 2.518 123.731 121.223 -0.017 0.000 2.464 197 L HA 0.372 4.712 4.340 -0.001 0.000 0.266 197 L C 0.293 177.106 176.870 -0.094 0.000 0.965 197 L CA -0.647 54.161 54.840 -0.053 0.000 0.833 197 L CB 1.885 43.967 42.059 0.038 0.000 1.296 197 L HN 0.947 nan 8.230 nan 0.000 0.405 198 V N 1.159 120.997 119.914 -0.127 0.000 0.689 198 V HA -0.397 3.722 4.120 -0.001 0.000 0.092 198 V C 0.507 176.523 176.094 -0.129 0.000 0.797 198 V CA 1.051 63.266 62.300 -0.141 0.000 3.102 198 V CB -1.736 29.968 31.823 -0.199 0.000 0.200 198 V HN 1.083 nan 8.190 nan 0.000 0.111 199 D N 0.436 120.649 120.400 -0.312 0.000 2.897 199 D HA -0.070 4.570 4.640 -0.001 0.000 0.250 199 D C -1.689 174.403 176.300 -0.346 0.000 1.086 199 D CA 0.797 54.425 54.000 -0.621 0.000 0.799 199 D CB -0.666 39.245 40.800 -1.482 0.000 1.043 199 D HN 0.977 nan 8.370 nan 0.000 0.427 200 P HA 0.164 nan 4.420 nan 0.000 0.272 200 P C -0.258 176.977 177.300 -0.107 0.000 1.223 200 P CA -0.335 62.693 63.100 -0.120 0.000 0.784 200 P CB 1.303 32.958 31.700 -0.076 0.000 0.923 201 S N 1.103 116.758 115.700 -0.074 0.000 2.621 201 S HA 0.373 4.843 4.470 -0.001 0.000 0.302 201 S C 1.286 175.865 174.600 -0.035 0.000 1.093 201 S CA -0.794 57.373 58.200 -0.056 0.000 1.017 201 S CB 1.875 65.044 63.200 -0.051 0.000 1.077 201 S HN 0.471 nan 8.310 nan 0.000 0.517 202 R N 0.977 121.460 120.500 -0.028 0.000 2.117 202 R HA -0.140 4.199 4.340 -0.001 0.000 0.243 202 R C 1.751 178.037 176.300 -0.024 0.000 1.143 202 R CA 2.155 58.240 56.100 -0.025 0.000 0.968 202 R CB -0.396 29.887 30.300 -0.028 0.000 0.863 202 R HN 0.877 nan 8.270 nan 0.000 0.444 203 E N -0.020 120.167 120.200 -0.022 0.000 2.106 203 E HA -0.189 4.160 4.350 -0.001 0.000 0.192 203 E C 1.866 178.467 176.600 0.001 0.000 0.984 203 E CA 1.310 57.703 56.400 -0.012 0.000 0.806 203 E CB 0.011 29.705 29.700 -0.010 0.000 0.750 203 E HN 0.567 nan 8.360 nan 0.000 0.458 204 E N 0.314 120.512 120.200 -0.004 0.000 2.107 204 E HA -0.110 4.239 4.350 -0.001 0.000 0.191 204 E C 1.914 178.511 176.600 -0.005 0.000 0.982 204 E CA 0.565 56.966 56.400 0.002 0.000 0.809 204 E CB 0.013 29.709 29.700 -0.008 0.000 0.756 204 E HN 0.132 nan 8.360 nan 0.000 0.459 205 M N 1.024 120.615 119.600 -0.015 0.000 2.426 205 M HA -0.151 4.329 4.480 -0.001 0.000 0.261 205 M C 2.296 178.589 176.300 -0.012 0.000 1.068 205 M CA 1.284 56.574 55.300 -0.017 0.000 1.066 205 M CB -1.272 31.320 32.600 -0.014 0.000 1.399 205 M HN 0.064 nan 8.290 nan 0.000 0.449 206 S N -1.127 114.569 115.700 -0.007 0.000 2.442 206 S HA -0.070 4.399 4.470 -0.001 0.000 0.236 206 S C 1.994 176.594 174.600 0.000 0.000 1.007 206 S CA 1.039 59.237 58.200 -0.003 0.000 0.965 206 S CB -0.814 62.388 63.200 0.004 0.000 0.773 206 S HN 0.296 nan 8.310 nan 0.000 0.504 207 V N 1.337 121.250 119.914 -0.000 0.000 2.358 207 V HA 0.287 4.406 4.120 -0.001 0.000 0.246 207 V C 1.403 177.491 176.094 -0.011 0.000 1.047 207 V CA 1.566 63.865 62.300 -0.002 0.000 1.035 207 V CB -0.541 31.280 31.823 -0.003 0.000 0.658 207 V HN 0.924 nan 8.190 nan 0.000 0.452 208 G N -1.081 107.706 108.800 -0.022 0.000 2.358 208 G HA2 0.137 4.096 3.960 -0.001 0.000 0.301 208 G HA3 0.137 4.096 3.960 -0.001 0.000 0.301 208 G C -1.417 173.459 174.900 -0.041 0.000 1.539 208 G CA -0.190 44.896 45.100 -0.024 0.000 0.893 208 G HN -0.056 nan 8.290 nan 0.000 0.636 209 D N 1.130 121.515 120.400 -0.024 0.000 3.032 209 D HA 0.295 4.934 4.640 -0.001 0.000 0.241 209 D C 1.200 177.463 176.300 -0.061 0.000 1.196 209 D CA 0.336 54.322 54.000 -0.024 0.000 0.927 209 D CB -0.339 40.469 40.800 0.013 0.000 1.129 209 D HN 0.554 nan 8.370 nan 0.000 0.458 210 T N -1.181 113.274 114.554 -0.165 0.000 2.910 210 T HA 0.495 4.845 4.350 -0.001 0.000 0.323 210 T C 0.323 174.724 174.700 -0.498 0.000 1.091 210 T CA -0.809 61.029 62.100 -0.437 0.000 0.960 210 T CB 0.782 69.284 68.868 -0.610 0.000 1.024 210 T HN 0.117 nan 8.240 nan 0.000 0.509 211 T N 1.283 115.678 114.554 -0.265 0.000 2.907 211 T HA 0.775 5.125 4.350 -0.001 0.000 0.290 211 T C -0.732 174.030 174.700 0.103 0.000 1.066 211 T CA -1.058 60.992 62.100 -0.084 0.000 1.012 211 T CB 1.889 70.751 68.868 -0.011 0.000 1.184 211 T HN 0.574 nan 8.240 nan 0.000 0.522 212 L N 0.174 121.480 121.223 0.139 0.000 2.341 212 L HA 0.788 5.127 4.340 -0.001 0.000 0.267 212 L C -0.982 175.980 176.870 0.153 0.000 1.009 212 L CA -0.581 54.380 54.840 0.201 0.000 0.819 212 L CB 2.555 44.769 42.059 0.257 0.000 1.323 212 L HN 0.955 nan 8.230 nan 0.000 0.425 213 T N 4.192 118.839 114.554 0.155 0.000 3.143 213 T HA 0.551 4.901 4.350 -0.001 0.000 0.312 213 T C -0.844 173.933 174.700 0.127 0.000 0.986 213 T CA -0.225 61.952 62.100 0.129 0.000 1.024 213 T CB 1.004 69.936 68.868 0.107 0.000 1.030 213 T HN 0.277 nan 8.240 nan 0.000 0.448 214 I N 2.541 123.179 120.570 0.114 0.000 2.465 214 I HA 0.462 4.631 4.170 -0.001 0.000 0.291 214 I C 0.002 176.161 176.117 0.070 0.000 1.014 214 I CA -0.697 60.660 61.300 0.093 0.000 1.093 214 I CB 2.269 40.311 38.000 0.069 0.000 1.267 214 I HN 0.435 nan 8.210 nan 0.000 0.431 215 T N 3.557 118.145 114.554 0.056 0.000 2.779 215 T HA 0.527 4.876 4.350 -0.001 0.000 0.280 215 T C -0.014 174.696 174.700 0.017 0.000 0.987 215 T CA -0.613 61.508 62.100 0.035 0.000 0.966 215 T CB 1.449 70.336 68.868 0.033 0.000 0.933 215 T HN 0.738 nan 8.240 nan 0.000 0.442 216 T N 0.064 114.616 114.554 -0.003 0.000 2.932 216 T HA 0.703 5.052 4.350 -0.001 0.000 0.289 216 T C -0.511 174.168 174.700 -0.035 0.000 1.039 216 T CA -1.046 61.045 62.100 -0.016 0.000 1.024 216 T CB 1.582 70.437 68.868 -0.022 0.000 1.090 216 T HN 0.555 nan 8.240 nan 0.000 0.496 217 D N 0.332 120.712 120.400 -0.034 0.000 2.529 217 D HA 0.229 4.869 4.640 -0.001 0.000 0.273 217 D C 1.474 177.741 176.300 -0.056 0.000 1.197 217 D CA -0.946 53.025 54.000 -0.048 0.000 1.070 217 D CB 0.788 41.567 40.800 -0.035 0.000 1.134 217 D HN 0.703 nan 8.370 nan 0.000 0.590 218 K N -0.028 120.335 120.400 -0.063 0.000 2.009 218 K HA -0.212 4.108 4.320 -0.001 0.000 0.210 218 K C 0.531 177.106 176.600 -0.041 0.000 1.049 218 K CA 1.580 57.830 56.287 -0.060 0.000 0.929 218 K CB -0.630 31.836 32.500 -0.057 0.000 0.714 218 K HN 0.377 nan 8.250 nan 0.000 0.440 219 D N 1.361 121.743 120.400 -0.031 0.000 2.390 219 D HA -0.074 4.566 4.640 -0.001 0.000 0.235 219 D C -0.416 175.872 176.300 -0.020 0.000 1.040 219 D CA 0.930 54.917 54.000 -0.022 0.000 0.923 219 D CB -0.120 40.670 40.800 -0.016 0.000 0.886 219 D HN 0.335 nan 8.370 nan 0.000 0.532 220 D N -0.522 119.863 120.400 -0.025 0.000 2.911 220 D HA -0.138 4.502 4.640 -0.001 0.000 0.199 220 D C -0.157 176.135 176.300 -0.014 0.000 1.041 220 D CA 0.513 54.501 54.000 -0.021 0.000 1.013 220 D CB -1.174 39.615 40.800 -0.018 0.000 1.093 220 D HN 0.247 nan 8.370 nan 0.000 0.431 221 N N 0.146 118.839 118.700 -0.012 0.000 2.415 221 N HA 0.215 4.955 4.740 -0.001 0.000 0.248 221 N C 0.143 175.652 175.510 -0.001 0.000 1.271 221 N CA 0.035 53.082 53.050 -0.004 0.000 0.913 221 N CB 0.660 39.145 38.487 -0.003 0.000 1.129 221 N HN -0.029 nan 8.380 nan 0.000 0.444 222 V N 1.619 121.539 119.914 0.009 0.000 2.406 222 V HA 0.091 4.210 4.120 -0.001 0.000 0.272 222 V C 1.400 177.506 176.094 0.020 0.000 1.043 222 V CA -0.467 61.844 62.300 0.019 0.000 0.915 222 V CB 1.128 32.972 31.823 0.036 0.000 0.988 222 V HN 0.567 nan 8.190 nan 0.000 0.466 223 V N 1.522 121.446 119.914 0.017 0.000 3.644 223 V HA 0.752 4.872 4.120 -0.001 0.000 0.267 223 V C 0.608 176.716 176.094 0.023 0.000 1.277 223 V CA 0.550 62.858 62.300 0.015 0.000 1.096 223 V CB -0.282 31.544 31.823 0.005 0.000 0.828 223 V HN 0.966 nan 8.190 nan 0.000 0.446 224 A N 0.422 123.262 122.820 0.034 0.000 2.590 224 A HA 0.841 5.160 4.320 -0.001 0.000 0.296 224 A C -1.077 176.544 177.584 0.063 0.000 1.050 224 A CA -0.612 51.451 52.037 0.043 0.000 0.697 224 A CB 1.377 20.398 19.000 0.035 0.000 1.277 224 A HN 0.248 nan 8.150 nan 0.000 0.411 225 M N 0.209 119.853 119.600 0.073 0.000 2.779 225 M HA 0.843 5.323 4.480 -0.001 0.000 0.277 225 M C -0.866 175.486 176.300 0.086 0.000 1.284 225 M CA -0.835 54.525 55.300 0.100 0.000 0.801 225 M CB 2.275 34.965 32.600 0.150 0.000 1.712 225 M HN 0.637 nan 8.290 nan 0.000 0.453 226 Q N 1.587 121.449 119.800 0.104 0.000 2.686 226 Q HA 0.286 4.626 4.340 -0.001 0.000 0.222 226 Q C -1.755 174.314 176.000 0.115 0.000 0.777 226 Q CA -0.235 55.621 55.803 0.088 0.000 1.018 226 Q CB 1.447 30.231 28.738 0.076 0.000 1.563 226 Q HN 0.592 nan 8.270 nan 0.000 0.479 227 K N 1.379 121.841 120.400 0.104 0.000 2.180 227 K HA 0.668 4.987 4.320 -0.001 0.000 0.251 227 K C -0.948 175.743 176.600 0.151 0.000 1.014 227 K CA 0.077 56.451 56.287 0.145 0.000 0.913 227 K CB 0.791 33.322 32.500 0.053 0.000 1.008 227 K HN 0.510 nan 8.250 nan 0.000 0.490 228 S N 0.541 116.388 115.700 0.244 0.000 2.582 228 S HA 0.556 5.026 4.470 -0.001 0.000 0.287 228 S C -1.143 173.603 174.600 0.243 0.000 1.146 228 S CA 0.195 58.507 58.200 0.188 0.000 0.941 228 S CB 0.728 63.999 63.200 0.119 0.000 1.115 228 S HN 1.204 nan 8.310 nan 0.000 0.458 229 G N 2.063 110.985 108.800 0.203 0.000 2.408 229 G HA2 0.327 4.286 3.960 -0.001 0.000 0.682 229 G HA3 0.327 4.286 3.960 -0.001 0.000 0.682 229 G C 0.005 175.071 174.900 0.277 0.000 1.303 229 G CA -0.231 44.989 45.100 0.201 0.000 0.966 229 G HN 1.512 nan 8.290 nan 0.000 0.560 230 G N 0.453 109.389 108.800 0.226 0.000 3.444 230 G HA2 0.759 4.719 3.960 -0.001 0.000 0.315 230 G HA3 0.759 4.719 3.960 -0.001 0.000 0.315 230 G C -0.233 174.822 174.900 0.258 0.000 1.079 230 G CA 0.517 45.725 45.100 0.181 0.000 1.500 230 G HN 1.788 nan 8.290 nan 0.000 0.518 231 Y N -0.659 119.649 120.300 0.014 0.000 2.638 231 Y HA 0.707 5.256 4.550 -0.002 0.000 0.335 231 Y C -1.358 174.548 175.900 0.009 0.000 1.155 231 Y CA -1.878 56.230 58.100 0.014 0.000 1.046 231 Y CB 1.360 39.833 38.460 0.021 0.000 1.303 231 Y HN -0.008 nan 8.280 nan 0.000 0.460 232 L N 3.874 125.025 121.223 -0.120 0.000 2.257 232 L HA 0.368 4.708 4.340 -0.001 0.000 0.290 232 L C -0.454 176.298 176.870 -0.198 0.000 1.044 232 L CA -0.655 54.055 54.840 -0.216 0.000 0.810 232 L CB 1.456 43.464 42.059 -0.085 0.000 1.193 232 L HN 0.624 nan 8.230 nan 0.000 0.425 233 L N 4.303 125.330 121.223 -0.327 0.000 2.295 233 L HA 0.170 4.510 4.340 -0.001 0.000 0.288 233 L C 0.119 176.966 176.870 -0.038 0.000 1.079 233 L CA -0.225 54.535 54.840 -0.132 0.000 0.830 233 L CB 0.705 42.660 42.059 -0.174 0.000 1.200 233 L HN 0.622 nan 8.230 nan 0.000 0.438 234 D N 3.886 124.303 120.400 0.028 0.000 2.450 234 D HA -0.115 4.524 4.640 -0.001 0.000 0.247 234 D C 0.950 177.277 176.300 0.046 0.000 1.162 234 D CA 0.349 54.363 54.000 0.022 0.000 0.879 234 D CB 1.158 41.974 40.800 0.027 0.000 1.163 234 D HN 0.653 nan 8.370 nan 0.000 0.472 235 E N 3.467 123.682 120.200 0.025 0.000 2.204 235 E HA -0.199 4.150 4.350 -0.001 0.000 0.195 235 E C 1.201 177.861 176.600 0.100 0.000 0.990 235 E CA 0.789 57.225 56.400 0.059 0.000 0.821 235 E CB 0.315 30.023 29.700 0.014 0.000 0.750 235 E HN 0.360 nan 8.360 nan 0.000 0.477 236 K N 0.251 120.679 120.400 0.047 0.000 2.026 236 K HA -0.159 4.160 4.320 -0.001 0.000 0.208 236 K C 2.233 178.833 176.600 -0.000 0.000 1.048 236 K CA 0.767 57.066 56.287 0.019 0.000 0.929 236 K CB -0.389 32.108 32.500 -0.005 0.000 0.713 236 K HN 0.149 nan 8.250 nan 0.000 0.439 237 L N 0.513 121.736 121.223 -0.000 0.000 1.971 237 L HA -0.202 4.137 4.340 -0.001 0.000 0.215 237 L C 2.387 179.248 176.870 -0.016 0.000 1.072 237 L CA 1.618 56.428 54.840 -0.050 0.000 0.758 237 L CB -1.007 41.052 42.059 0.001 0.000 0.889 237 L HN 0.085 nan 8.230 nan 0.000 0.433 238 F N 0.881 120.806 119.950 -0.043 0.000 2.085 238 F HA -0.345 4.181 4.527 -0.002 0.000 0.299 238 F C 2.188 177.968 175.800 -0.034 0.000 1.096 238 F CA 2.074 60.062 58.000 -0.020 0.000 1.227 238 F CB -0.491 38.504 39.000 -0.008 0.000 0.983 238 F HN 0.188 nan 8.300 nan 0.000 0.482 239 D N 0.185 120.574 120.400 -0.018 0.000 2.103 239 D HA -0.245 4.394 4.640 -0.001 0.000 0.190 239 D C 2.249 178.436 176.300 -0.189 0.000 0.997 239 D CA 1.841 55.782 54.000 -0.099 0.000 0.833 239 D CB -0.588 40.212 40.800 0.001 0.000 0.961 239 D HN 0.582 nan 8.370 nan 0.000 0.447 240 E N -0.264 119.834 120.200 -0.170 0.000 2.033 240 E HA -0.208 4.142 4.350 -0.001 0.000 0.199 240 E C 1.957 178.423 176.600 -0.222 0.000 1.011 240 E CA 0.779 57.061 56.400 -0.197 0.000 0.815 240 E CB -0.210 29.327 29.700 -0.272 0.000 0.755 240 E HN 0.081 nan 8.360 nan 0.000 0.451 241 L N 1.184 122.240 121.223 -0.278 0.000 2.450 241 L HA -0.072 4.267 4.340 -0.001 0.000 0.224 241 L C 1.998 178.739 176.870 -0.216 0.000 1.149 241 L CA 1.138 55.867 54.840 -0.185 0.000 0.816 241 L CB -0.486 41.504 42.059 -0.114 0.000 0.932 241 L HN 0.344 nan 8.230 nan 0.000 0.449 242 L N -1.675 119.317 121.223 -0.385 0.000 2.095 242 L HA -0.120 4.220 4.340 -0.001 0.000 0.204 242 L C 2.038 178.805 176.870 -0.171 0.000 1.080 242 L CA 1.117 55.728 54.840 -0.381 0.000 0.759 242 L CB -0.219 41.518 42.059 -0.536 0.000 0.914 242 L HN 0.213 nan 8.230 nan 0.000 0.439 243 D N -0.335 119.984 120.400 -0.135 0.000 2.077 243 D HA -0.172 4.468 4.640 -0.001 0.000 0.196 243 D C 2.267 178.556 176.300 -0.019 0.000 0.986 243 D CA 1.661 55.622 54.000 -0.064 0.000 0.829 243 D CB -0.363 40.405 40.800 -0.054 0.000 0.983 243 D HN 0.186 nan 8.370 nan 0.000 0.453 244 V N 0.928 120.848 119.914 0.010 0.000 2.453 244 V HA -0.245 3.874 4.120 -0.001 0.000 0.252 244 V C 2.592 178.740 176.094 0.090 0.000 1.068 244 V CA 1.671 64.028 62.300 0.095 0.000 1.070 244 V CB -0.544 31.423 31.823 0.239 0.000 0.664 244 V HN 0.118 nan 8.190 nan 0.000 0.461 245 S N -0.578 115.156 115.700 0.056 0.000 2.338 245 S HA -0.052 4.417 4.470 -0.001 0.000 0.218 245 S C 1.900 176.512 174.600 0.020 0.000 1.032 245 S CA 1.413 59.647 58.200 0.056 0.000 0.999 245 S CB -0.265 62.953 63.200 0.030 0.000 0.905 245 S HN 0.489 nan 8.310 nan 0.000 0.439 246 I N 1.582 122.148 120.570 -0.006 0.000 2.248 246 I HA -0.250 3.920 4.170 -0.001 0.000 0.248 246 I C 2.087 178.195 176.117 -0.015 0.000 1.107 246 I CA 1.320 62.611 61.300 -0.015 0.000 1.373 246 I CB -0.547 37.439 38.000 -0.023 0.000 1.055 246 I HN 0.345 nan 8.210 nan 0.000 0.418 247 N N -0.213 118.485 118.700 -0.003 0.000 2.300 247 N HA -0.102 4.638 4.740 -0.001 0.000 0.179 247 N C 1.871 177.370 175.510 -0.018 0.000 1.016 247 N CA 0.942 53.989 53.050 -0.004 0.000 0.876 247 N CB 0.032 38.526 38.487 0.012 0.000 0.979 247 N HN 0.267 nan 8.380 nan 0.000 0.432 248 C N -0.110 119.184 119.300 -0.011 0.000 2.419 248 C HA 0.055 4.515 4.460 -0.001 0.000 0.281 248 C C 2.578 177.472 174.990 -0.160 0.000 1.336 248 C CA 0.691 59.669 59.018 -0.067 0.000 1.770 248 C CB -1.263 26.481 27.740 0.006 0.000 1.929 248 C HN 0.512 nan 8.230 nan 0.000 0.509 249 A N -0.179 122.579 122.820 -0.103 0.000 2.168 249 A HA -0.056 4.264 4.320 -0.001 0.000 0.215 249 A C 2.143 179.669 177.584 -0.097 0.000 1.152 249 A CA 1.043 53.012 52.037 -0.113 0.000 0.716 249 A CB -0.307 18.653 19.000 -0.068 0.000 0.794 249 A HN 0.645 nan 8.150 nan 0.000 0.465 250 R N -0.463 119.992 120.500 -0.075 0.000 2.128 250 R HA 0.119 4.458 4.340 -0.001 0.000 0.211 250 R C 1.900 178.171 176.300 -0.049 0.000 1.067 250 R CA 0.844 56.912 56.100 -0.054 0.000 1.010 250 R CB -0.077 30.202 30.300 -0.036 0.000 0.922 250 R HN 0.397 nan 8.270 nan 0.000 0.457 251 K N 0.573 120.936 120.400 -0.062 0.000 2.160 251 K HA -0.139 4.181 4.320 -0.001 0.000 0.206 251 K C 1.799 178.362 176.600 -0.061 0.000 1.047 251 K CA 1.177 57.430 56.287 -0.056 0.000 0.930 251 K CB -0.076 32.383 32.500 -0.067 0.000 0.720 251 K HN 0.203 nan 8.250 nan 0.000 0.450 252 L N -0.020 121.142 121.223 -0.102 0.000 2.131 252 L HA -0.065 4.274 4.340 -0.001 0.000 0.206 252 L C 2.415 179.325 176.870 0.067 0.000 1.087 252 L CA 0.909 55.714 54.840 -0.059 0.000 0.767 252 L CB -0.384 41.585 42.059 -0.150 0.000 0.917 252 L HN 0.140 nan 8.230 nan 0.000 0.441 253 R N 0.024 120.530 120.500 0.011 0.000 2.237 253 R HA -0.148 4.192 4.340 -0.001 0.000 0.219 253 R C 2.111 178.468 176.300 0.095 0.000 1.080 253 R CA 0.731 56.846 56.100 0.025 0.000 0.995 253 R CB 0.087 30.342 30.300 -0.074 0.000 0.875 253 R HN 0.405 nan 8.270 nan 0.000 0.462 254 E N 0.426 120.663 120.200 0.061 0.000 2.060 254 E HA -0.134 4.215 4.350 -0.001 0.000 0.189 254 E C 1.480 178.124 176.600 0.072 0.000 0.974 254 E CA 0.575 57.009 56.400 0.056 0.000 0.808 254 E CB 0.219 29.933 29.700 0.022 0.000 0.768 254 E HN -0.097 nan 8.360 nan 0.000 0.453 255 K N 0.035 120.472 120.400 0.062 0.000 2.520 255 K HA -0.144 4.176 4.320 -0.001 0.000 0.197 255 K C 1.342 177.961 176.600 0.031 0.000 1.044 255 K CA 0.721 57.029 56.287 0.034 0.000 0.938 255 K CB -0.209 32.302 32.500 0.019 0.000 0.767 255 K HN 0.174 nan 8.250 nan 0.000 0.481 256 F N 0.895 120.830 119.950 -0.025 0.000 2.315 256 F HA 0.047 4.574 4.527 -0.001 0.000 0.284 256 F C 0.473 176.265 175.800 -0.013 0.000 1.049 256 F CA 0.476 58.465 58.000 -0.018 0.000 1.323 256 F CB 0.400 39.387 39.000 -0.022 0.000 1.113 256 F HN -0.227 nan 8.300 nan 0.000 0.544 257 K N 1.924 122.449 120.400 0.209 0.000 2.292 257 K HA 0.372 4.691 4.320 -0.001 0.000 0.270 257 K C -0.903 175.732 176.600 0.057 0.000 1.062 257 K CA -0.269 56.090 56.287 0.120 0.000 0.916 257 K CB 1.525 34.091 32.500 0.109 0.000 1.166 257 K HN 0.225 nan 8.250 nan 0.000 0.458 258 E N 0.000 120.218 120.200 0.030 0.000 2.725 258 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 258 E CA 0.000 56.408 56.400 0.013 0.000 0.976 258 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 258 E HN 0.000 nan 8.360 nan 0.000 0.440