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 3bpk_1_A DATA FIRST_RESID 0 DATA SEQUENCE AXLSINPNEQ TEKDNYKLLT GSIIPRPVAF VTSVTKEGVL NGAPYSYFNI DATA SEQUENCE VAANPPLISV SVQRKAGERK DTSRNAIEKG EFVVHISDES YVAAINETAA DATA SEQUENCE NXXXXESEIE LAKLTPIESE VISVPGVKEA NIRXECVLER AIPLGGTEDS DATA SEQUENCE PACDLLIGRV VRFHVAEHLY EKGRIHAEGL KPISRLAGHN YAKLGEQFEL 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.582 177.584 -0.004 0.000 1.274 0 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 0 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 3 S N 3.281 118.979 115.700 -0.003 0.000 2.474 3 S HA 0.736 5.206 4.470 -0.000 0.000 0.321 3 S C -0.473 174.126 174.600 -0.002 0.000 1.080 3 S CA -0.410 57.788 58.200 -0.003 0.000 1.106 3 S CB 1.085 64.284 63.200 -0.003 0.000 0.984 3 S HN 0.357 nan 8.310 nan 0.000 0.464 4 I N 3.338 123.906 120.570 -0.003 0.000 2.439 4 I HA 0.298 4.468 4.170 -0.000 0.000 0.285 4 I C -0.361 175.755 176.117 -0.001 0.000 1.021 4 I CA -0.718 60.581 61.300 -0.001 0.000 1.091 4 I CB 1.567 39.566 38.000 -0.002 0.000 1.242 4 I HN 0.421 nan 8.210 nan 0.000 0.439 5 N N 9.200 127.900 118.700 0.001 0.000 2.411 5 N HA 0.228 4.968 4.740 -0.000 0.000 0.259 5 N C -1.596 173.916 175.510 0.004 0.000 1.103 5 N CA -2.206 50.845 53.050 0.002 0.000 0.954 5 N CB 1.323 39.811 38.487 0.002 0.000 1.085 5 N HN 0.298 nan 8.380 nan 0.000 0.485 6 P HA -0.140 nan 4.420 nan 0.000 0.222 6 P C 0.861 178.167 177.300 0.010 0.000 1.147 6 P CA 0.908 64.012 63.100 0.007 0.000 0.790 6 P CB 0.254 31.958 31.700 0.006 0.000 0.780 7 N N 0.548 119.253 118.700 0.007 0.000 2.309 7 N HA -0.173 4.567 4.740 -0.000 0.000 0.182 7 N C 1.780 177.295 175.510 0.008 0.000 1.018 7 N CA 0.827 53.882 53.050 0.007 0.000 0.876 7 N CB 0.042 38.532 38.487 0.005 0.000 0.972 7 N HN 0.190 nan 8.380 nan 0.000 0.434 8 E N 0.187 120.391 120.200 0.007 0.000 2.140 8 E HA -0.072 4.278 4.350 -0.000 0.000 0.191 8 E C 0.712 177.317 176.600 0.008 0.000 0.973 8 E CA 0.042 56.446 56.400 0.007 0.000 0.829 8 E CB 0.153 29.856 29.700 0.005 0.000 0.781 8 E HN 0.522 nan 8.360 nan 0.000 0.466 9 Q N 0.481 120.288 119.800 0.011 0.000 2.308 9 Q HA 0.192 4.532 4.340 -0.000 0.000 0.207 9 Q C 0.133 176.144 176.000 0.017 0.000 1.035 9 Q CA -0.351 55.460 55.803 0.013 0.000 1.008 9 Q CB 0.537 29.284 28.738 0.015 0.000 1.168 9 Q HN -0.014 nan 8.270 nan 0.000 0.565 10 T N -3.409 111.157 114.554 0.020 0.000 2.847 10 T HA 0.089 4.439 4.350 -0.000 0.000 0.279 10 T C 0.920 175.640 174.700 0.033 0.000 0.984 10 T CA -0.171 61.942 62.100 0.022 0.000 0.988 10 T CB 1.316 70.195 68.868 0.018 0.000 1.040 10 T HN 0.867 nan 8.240 nan 0.000 0.528 11 E N 0.559 120.777 120.200 0.031 0.000 2.070 11 E HA -0.258 4.092 4.350 -0.000 0.000 0.197 11 E C 2.044 178.690 176.600 0.077 0.000 1.004 11 E CA 1.490 57.919 56.400 0.047 0.000 0.805 11 E CB -0.127 29.590 29.700 0.027 0.000 0.744 11 E HN 0.761 nan 8.360 nan 0.000 0.451 12 K N 0.132 120.561 120.400 0.049 0.000 2.103 12 K HA -0.190 4.130 4.320 -0.000 0.000 0.207 12 K C 1.683 178.361 176.600 0.130 0.000 1.048 12 K CA 1.836 58.168 56.287 0.075 0.000 0.930 12 K CB 0.025 32.537 32.500 0.021 0.000 0.716 12 K HN 0.159 nan 8.250 nan 0.000 0.444 13 D N 0.536 120.983 120.400 0.078 0.000 2.117 13 D HA -0.149 4.491 4.640 -0.000 0.000 0.197 13 D C 1.631 177.972 176.300 0.068 0.000 0.987 13 D CA 0.940 54.978 54.000 0.062 0.000 0.829 13 D CB -0.294 40.528 40.800 0.037 0.000 0.961 13 D HN 0.263 nan 8.370 nan 0.000 0.460 14 N N 0.117 118.863 118.700 0.076 0.000 2.142 14 N HA -0.159 4.581 4.740 -0.000 0.000 0.186 14 N C 1.836 177.396 175.510 0.082 0.000 1.023 14 N CA 0.431 53.518 53.050 0.062 0.000 0.852 14 N CB -0.558 37.964 38.487 0.057 0.000 0.998 14 N HN 0.305 nan 8.380 nan 0.000 0.424 15 Y N 2.289 122.596 120.300 0.012 0.000 2.114 15 Y HA -0.237 4.313 4.550 0.000 0.000 0.282 15 Y C 2.152 178.060 175.900 0.014 0.000 1.165 15 Y CA 1.850 59.965 58.100 0.025 0.000 1.148 15 Y CB -0.117 38.363 38.460 0.034 0.000 0.972 15 Y HN -0.057 nan 8.280 nan 0.000 0.504 16 K N -0.046 120.391 120.400 0.062 0.000 2.063 16 K HA -0.177 4.143 4.320 -0.000 0.000 0.208 16 K C 2.121 178.659 176.600 -0.102 0.000 1.048 16 K CA 1.821 58.080 56.287 -0.047 0.000 0.928 16 K CB -0.334 32.193 32.500 0.044 0.000 0.713 16 K HN 0.370 nan 8.250 nan 0.000 0.442 17 L N 0.661 121.850 121.223 -0.058 0.000 2.056 17 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 17 L C 2.303 179.116 176.870 -0.095 0.000 1.078 17 L CA 0.978 55.782 54.840 -0.060 0.000 0.749 17 L CB -0.340 41.700 42.059 -0.033 0.000 0.901 17 L HN 0.199 nan 8.230 nan 0.000 0.433 18 L N -0.443 120.708 121.223 -0.120 0.000 1.994 18 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 18 L C 2.779 179.535 176.870 -0.189 0.000 1.071 18 L CA 2.019 56.770 54.840 -0.148 0.000 0.745 18 L CB -0.892 41.071 42.059 -0.162 0.000 0.892 18 L HN 0.421 nan 8.230 nan 0.000 0.431 19 T N -3.648 110.735 114.554 -0.285 0.000 2.962 19 T HA -0.057 4.292 4.350 -0.000 0.000 0.270 19 T C 1.712 176.310 174.700 -0.170 0.000 1.088 19 T CA 0.917 62.855 62.100 -0.269 0.000 1.127 19 T CB -0.458 68.122 68.868 -0.480 0.000 0.883 19 T HN 0.400 nan 8.240 nan 0.000 0.493 20 G N 0.987 109.699 108.800 -0.146 0.000 2.744 20 G HA2 0.083 4.043 3.960 -0.000 0.000 0.211 20 G HA3 0.083 4.043 3.960 -0.000 0.000 0.211 20 G C 1.764 176.625 174.900 -0.065 0.000 1.146 20 G CA 0.645 45.691 45.100 -0.090 0.000 0.787 20 G HN 0.670 nan 8.290 nan 0.000 0.534 21 S N 0.061 115.718 115.700 -0.072 0.000 2.460 21 S HA 0.237 4.707 4.470 -0.000 0.000 0.226 21 S C 1.126 175.696 174.600 -0.049 0.000 1.057 21 S CA -0.219 57.950 58.200 -0.053 0.000 0.948 21 S CB -0.099 63.070 63.200 -0.051 0.000 0.822 21 S HN 0.106 nan 8.310 nan 0.000 0.512 22 I N 4.198 124.728 120.570 -0.068 0.000 2.227 22 I HA 0.391 4.561 4.170 -0.000 0.000 0.297 22 I C -0.489 175.603 176.117 -0.041 0.000 1.173 22 I CA -0.338 60.926 61.300 -0.061 0.000 1.356 22 I CB -0.362 37.582 38.000 -0.093 0.000 1.485 22 I HN 0.427 nan 8.210 nan 0.000 0.604 23 I N 3.478 124.035 120.570 -0.021 0.000 2.894 23 I HA 0.712 4.882 4.170 -0.000 0.000 0.302 23 I C -2.597 173.527 176.117 0.011 0.000 1.188 23 I CA -2.036 59.262 61.300 -0.003 0.000 1.014 23 I CB 1.781 39.776 38.000 -0.008 0.000 1.242 23 I HN 0.053 nan 8.210 nan 0.000 0.430 24 P HA 0.462 nan 4.420 nan 0.000 0.276 24 P C -1.329 176.000 177.300 0.049 0.000 1.244 24 P CA -0.526 62.597 63.100 0.038 0.000 0.801 24 P CB 0.934 32.665 31.700 0.051 0.000 1.006 25 R N 1.673 122.217 120.500 0.073 0.000 2.494 25 R HA 0.436 4.776 4.340 -0.000 0.000 0.305 25 R C -2.279 174.119 176.300 0.164 0.000 0.959 25 R CA -1.938 54.229 56.100 0.112 0.000 0.864 25 R CB 1.857 32.243 30.300 0.143 0.000 1.159 25 R HN 0.440 nan 8.270 nan 0.000 0.446 26 P HA 0.060 nan 4.420 nan 0.000 0.274 26 P C -0.554 177.008 177.300 0.436 0.000 1.231 26 P CA -0.246 63.021 63.100 0.279 0.000 0.790 26 P CB 1.010 32.844 31.700 0.224 0.000 0.951 27 V N 2.210 122.353 119.914 0.381 0.000 2.357 27 V HA 0.464 4.584 4.120 -0.000 0.000 0.284 27 V C 0.551 176.742 176.094 0.162 0.000 1.018 27 V CA -0.811 61.656 62.300 0.278 0.000 0.841 27 V CB 0.994 32.942 31.823 0.209 0.000 0.991 27 V HN 0.699 nan 8.190 nan 0.000 0.437 28 A N 5.344 128.084 122.820 -0.135 0.000 2.309 28 A HA 0.662 4.982 4.320 -0.000 0.000 0.290 28 A C -0.774 176.815 177.584 0.009 0.000 1.206 28 A CA -0.228 51.525 52.037 -0.474 0.000 0.850 28 A CB 0.089 18.407 19.000 -1.138 0.000 1.118 28 A HN 0.740 nan 8.150 nan 0.000 0.523 29 F N 4.332 124.290 119.950 0.013 0.000 2.391 29 F HA 0.539 5.066 4.527 -0.000 0.000 0.359 29 F C -0.562 175.377 175.800 0.232 0.000 1.122 29 F CA -0.684 57.364 58.000 0.079 0.000 1.120 29 F CB 1.104 40.139 39.000 0.058 0.000 1.142 29 F HN 0.270 nan 8.300 nan 0.000 0.483 30 V N 5.573 125.247 119.914 -0.400 0.000 2.448 30 V HA 0.425 4.545 4.120 -0.000 0.000 0.295 30 V C -0.081 175.818 176.094 -0.324 0.000 1.025 30 V CA -0.583 61.627 62.300 -0.150 0.000 0.859 30 V CB 1.764 33.597 31.823 0.017 0.000 0.988 30 V HN 0.877 nan 8.190 nan 0.000 0.431 31 T N 1.450 115.939 114.554 -0.108 0.000 2.925 31 T HA 0.879 5.229 4.350 -0.000 0.000 0.285 31 T C -0.166 174.561 174.700 0.045 0.000 1.021 31 T CA -0.476 61.583 62.100 -0.068 0.000 1.042 31 T CB 1.832 70.724 68.868 0.041 0.000 1.037 31 T HN 0.961 nan 8.240 nan 0.000 0.481 32 S N -0.217 115.499 115.700 0.026 0.000 2.587 32 S HA 0.712 5.182 4.470 -0.000 0.000 0.269 32 S C -0.940 173.677 174.600 0.028 0.000 1.154 32 S CA -0.602 57.626 58.200 0.047 0.000 0.824 32 S CB 1.117 64.325 63.200 0.014 0.000 1.118 32 S HN 1.764 nan 8.310 nan 0.000 0.462 33 V N -0.653 119.279 119.914 0.030 0.000 2.735 33 V HA 0.919 5.039 4.120 -0.000 0.000 0.310 33 V C 0.333 176.436 176.094 0.014 0.000 1.061 33 V CA -0.203 62.110 62.300 0.021 0.000 0.913 33 V CB 0.933 32.770 31.823 0.023 0.000 1.005 33 V HN 1.352 nan 8.190 nan 0.000 0.428 34 T N 0.504 115.064 114.554 0.010 0.000 2.788 34 T HA 0.379 4.729 4.350 -0.000 0.000 0.280 34 T C 0.956 175.660 174.700 0.007 0.000 0.984 34 T CA -0.002 62.102 62.100 0.006 0.000 0.972 34 T CB 0.808 69.679 68.868 0.005 0.000 1.039 34 T HN 0.785 nan 8.240 nan 0.000 0.530 35 K N 0.294 120.697 120.400 0.005 0.000 2.074 35 K HA -0.142 4.178 4.320 -0.000 0.000 0.209 35 K C 1.916 178.520 176.600 0.005 0.000 1.048 35 K CA 1.779 58.069 56.287 0.005 0.000 0.926 35 K CB -0.200 32.302 32.500 0.003 0.000 0.713 35 K HN 0.583 nan 8.250 nan 0.000 0.444 36 E N -0.640 119.563 120.200 0.005 0.000 2.511 36 E HA 0.024 4.374 4.350 -0.000 0.000 0.196 36 E C 0.842 177.446 176.600 0.006 0.000 1.066 36 E CA 0.609 57.012 56.400 0.005 0.000 0.871 36 E CB 0.291 29.994 29.700 0.004 0.000 0.863 36 E HN 0.489 nan 8.360 nan 0.000 0.520 37 G N -0.077 108.728 108.800 0.008 0.000 2.132 37 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.234 37 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.234 37 G C 0.199 175.106 174.900 0.012 0.000 0.989 37 G CA 0.177 45.283 45.100 0.010 0.000 0.676 37 G HN 0.180 nan 8.290 nan 0.000 0.522 38 V N 1.208 121.129 119.914 0.011 0.000 2.555 38 V HA 0.483 4.603 4.120 -0.000 0.000 0.286 38 V C 0.880 176.984 176.094 0.017 0.000 1.044 38 V CA -0.462 61.846 62.300 0.013 0.000 1.026 38 V CB 1.520 33.350 31.823 0.011 0.000 0.981 38 V HN 0.436 nan 8.190 nan 0.000 0.480 39 L N 6.275 127.510 121.223 0.021 0.000 2.313 39 L HA 0.380 4.720 4.340 -0.000 0.000 0.282 39 L C 0.040 176.926 176.870 0.026 0.000 1.092 39 L CA 0.634 55.490 54.840 0.026 0.000 0.831 39 L CB 0.201 42.281 42.059 0.034 0.000 1.159 39 L HN 0.712 nan 8.230 nan 0.000 0.442 40 N N 2.582 121.292 118.700 0.017 0.000 2.384 40 N HA 0.858 5.598 4.740 -0.000 0.000 0.301 40 N C -0.781 174.717 175.510 -0.020 0.000 1.133 40 N CA -0.587 52.470 53.050 0.011 0.000 0.853 40 N CB 1.767 40.257 38.487 0.005 0.000 1.241 40 N HN 0.743 nan 8.380 nan 0.000 0.502 41 G N -0.465 108.322 108.800 -0.020 0.000 2.746 41 G HA2 0.752 4.712 3.960 -0.000 0.000 0.297 41 G HA3 0.752 4.712 3.960 -0.000 0.000 0.297 41 G C -1.822 173.039 174.900 -0.064 0.000 1.426 41 G CA -0.444 44.549 45.100 -0.179 0.000 0.989 41 G HN 0.669 nan 8.290 nan 0.000 0.520 42 A N 2.208 124.904 122.820 -0.207 0.000 2.604 42 A HA 0.960 5.280 4.320 -0.000 0.000 0.295 42 A C -3.238 174.213 177.584 -0.221 0.000 1.067 42 A CA -1.292 50.676 52.037 -0.116 0.000 0.683 42 A CB 2.512 21.393 19.000 -0.200 0.000 1.281 42 A HN 0.552 nan 8.150 nan 0.000 0.407 43 P HA 0.602 nan 4.420 nan 0.000 0.292 43 P C -1.668 175.223 177.300 -0.683 0.000 1.283 43 P CA -0.052 62.931 63.100 -0.195 0.000 0.835 43 P CB 0.598 32.288 31.700 -0.016 0.000 1.017 44 Y N -0.120 120.170 120.300 -0.016 0.000 2.354 44 Y HA 0.211 4.761 4.550 -0.000 0.000 0.330 44 Y C 1.351 177.267 175.900 0.028 0.000 1.011 44 Y CA -0.395 57.670 58.100 -0.057 0.000 1.099 44 Y CB 2.077 40.483 38.460 -0.090 0.000 1.179 44 Y HN 0.344 nan 8.280 nan 0.000 0.442 45 S N 0.678 116.472 115.700 0.157 0.000 2.556 45 S HA 0.084 4.554 4.470 -0.000 0.000 0.216 45 S C -0.093 174.796 174.600 0.483 0.000 0.970 45 S CA 0.026 58.396 58.200 0.283 0.000 0.912 45 S CB -0.145 63.178 63.200 0.206 0.000 0.790 45 S HN 0.450 nan 8.310 nan 0.000 0.504 46 Y N 2.528 122.972 120.300 0.239 0.000 2.667 46 Y HA 0.582 5.132 4.550 0.000 0.000 0.340 46 Y C -0.453 175.607 175.900 0.268 0.000 1.303 46 Y CA -2.333 55.884 58.100 0.195 0.000 1.769 46 Y CB -1.194 37.351 38.460 0.141 0.000 1.804 46 Y HN 0.343 nan 8.280 nan 0.000 0.451 47 F N 2.144 122.230 119.950 0.227 0.000 2.561 47 F HA 0.654 5.181 4.527 0.000 0.000 0.313 47 F C -1.162 174.714 175.800 0.128 0.000 1.126 47 F CA -1.334 56.767 58.000 0.168 0.000 0.918 47 F CB 1.442 40.554 39.000 0.186 0.000 1.199 47 F HN 0.215 nan 8.300 nan 0.000 0.444 48 N N 3.755 122.322 118.700 -0.222 0.000 3.179 48 N HA 0.445 5.184 4.740 -0.000 0.000 0.250 48 N C -1.439 173.902 175.510 -0.282 0.000 1.507 48 N CA -0.450 52.356 53.050 -0.407 0.000 0.883 48 N CB 1.964 40.359 38.487 -0.153 0.000 1.435 48 N HN 0.589 nan 8.380 nan 0.000 0.532 49 I N 1.210 121.658 120.570 -0.204 0.000 2.638 49 I HA 0.107 4.277 4.170 -0.000 0.000 0.286 49 I C 1.336 177.436 176.117 -0.029 0.000 1.088 49 I CA -0.259 60.992 61.300 -0.082 0.000 1.397 49 I CB 0.989 38.953 38.000 -0.060 0.000 1.414 49 I HN 0.260 nan 8.210 nan 0.000 0.566 50 V N 3.904 123.823 119.914 0.008 0.000 2.806 50 V HA 0.405 4.525 4.120 -0.000 0.000 0.239 50 V C 0.501 176.603 176.094 0.014 0.000 1.113 50 V CA 0.974 63.284 62.300 0.016 0.000 1.137 50 V CB 0.550 32.394 31.823 0.034 0.000 0.865 50 V HN 0.890 nan 8.190 nan 0.000 0.482 51 A N -1.263 121.571 122.820 0.023 0.000 2.586 51 A HA 0.804 5.124 4.320 -0.000 0.000 0.290 51 A C 0.095 177.700 177.584 0.036 0.000 1.086 51 A CA 0.318 52.368 52.037 0.023 0.000 0.665 51 A CB 0.904 19.916 19.000 0.021 0.000 1.279 51 A HN 0.321 nan 8.150 nan 0.000 0.423 52 A N -0.163 122.677 122.820 0.034 0.000 2.197 52 A HA 0.355 4.675 4.320 -0.000 0.000 0.210 52 A C 0.570 178.182 177.584 0.047 0.000 1.180 52 A CA 1.111 53.177 52.037 0.049 0.000 0.846 52 A CB -0.213 18.809 19.000 0.037 0.000 0.884 52 A HN 0.922 nan 8.150 nan 0.000 0.487 53 N N 1.387 120.107 118.700 0.032 0.000 2.626 53 N HA 0.399 5.139 4.740 -0.000 0.000 0.249 53 N C -2.666 172.856 175.510 0.021 0.000 1.021 53 N CA -1.622 51.444 53.050 0.026 0.000 0.886 53 N CB 1.325 39.823 38.487 0.019 0.000 1.149 53 N HN 0.133 nan 8.380 nan 0.000 0.517 54 P HA 0.413 nan 4.420 nan 0.000 0.277 54 P C -2.843 174.479 177.300 0.036 0.000 1.276 54 P CA -1.287 61.828 63.100 0.026 0.000 0.788 54 P CB -0.292 31.414 31.700 0.010 0.000 1.114 55 P HA 0.193 nan 4.420 nan 0.000 0.269 55 P C -0.608 176.707 177.300 0.025 0.000 1.252 55 P CA 0.658 63.803 63.100 0.074 0.000 0.780 55 P CB 0.185 31.970 31.700 0.142 0.000 0.829 56 L N 5.195 126.442 121.223 0.040 0.000 2.362 56 L HA 0.633 4.973 4.340 -0.000 0.000 0.271 56 L C 0.649 177.557 176.870 0.062 0.000 1.002 56 L CA -1.084 53.779 54.840 0.038 0.000 0.818 56 L CB 1.968 44.049 42.059 0.037 0.000 1.298 56 L HN 0.324 nan 8.230 nan 0.000 0.420 57 I N -0.576 120.052 120.570 0.096 0.000 3.042 57 I HA 0.814 4.984 4.170 -0.000 0.000 0.310 57 I C -0.554 175.677 176.117 0.190 0.000 1.117 57 I CA -0.562 60.826 61.300 0.147 0.000 1.003 57 I CB 2.497 40.646 38.000 0.248 0.000 1.228 57 I HN 0.601 nan 8.210 nan 0.000 0.443 58 S N 2.163 117.990 115.700 0.212 0.000 2.526 58 S HA 0.864 5.334 4.470 -0.000 0.000 0.293 58 S C -0.947 173.830 174.600 0.295 0.000 1.092 58 S CA -0.636 57.683 58.200 0.199 0.000 0.980 58 S CB 1.951 65.224 63.200 0.121 0.000 1.048 58 S HN 0.617 nan 8.310 nan 0.000 0.483 59 V N 1.668 121.686 119.914 0.173 0.000 2.569 59 V HA 0.592 4.712 4.120 -0.000 0.000 0.301 59 V C -0.308 175.783 176.094 -0.004 0.000 1.044 59 V CA -0.638 61.728 62.300 0.111 0.000 0.874 59 V CB 1.830 33.611 31.823 -0.071 0.000 1.002 59 V HN 0.986 nan 8.190 nan 0.000 0.424 60 S N 4.142 119.898 115.700 0.094 0.000 2.410 60 S HA 0.574 5.044 4.470 -0.000 0.000 0.304 60 S C -0.512 174.083 174.600 -0.007 0.000 1.095 60 S CA -0.385 57.865 58.200 0.084 0.000 1.089 60 S CB 0.714 64.055 63.200 0.234 0.000 0.968 60 S HN 0.510 nan 8.310 nan 0.000 0.480 61 V N 6.853 126.677 119.914 -0.150 0.000 2.364 61 V HA 0.350 4.469 4.120 -0.000 0.000 0.272 61 V C 0.051 176.115 176.094 -0.050 0.000 1.036 61 V CA -0.833 61.334 62.300 -0.222 0.000 0.880 61 V CB 1.332 32.897 31.823 -0.431 0.000 0.991 61 V HN 0.747 nan 8.190 nan 0.000 0.460 62 Q N 4.147 123.959 119.800 0.021 0.000 2.373 62 Q HA 0.369 4.709 4.340 -0.000 0.000 0.255 62 Q C 0.183 176.195 176.000 0.020 0.000 0.980 62 Q CA -0.015 55.812 55.803 0.040 0.000 0.882 62 Q CB 1.025 29.792 28.738 0.047 0.000 1.249 62 Q HN 0.573 nan 8.270 nan 0.000 0.438 63 R N 1.125 121.634 120.500 0.014 0.000 2.577 63 R HA 0.295 4.635 4.340 -0.000 0.000 0.269 63 R C -0.049 176.252 176.300 0.002 0.000 1.084 63 R CA -0.696 55.406 56.100 0.003 0.000 1.163 63 R CB 0.492 30.792 30.300 0.001 0.000 1.100 63 R HN 0.220 nan 8.270 nan 0.000 0.547 64 K N 0.718 121.116 120.400 -0.003 0.000 2.389 64 K HA 0.274 4.594 4.320 -0.000 0.000 0.261 64 K C -0.712 175.883 176.600 -0.008 0.000 1.014 64 K CA 0.097 56.379 56.287 -0.008 0.000 0.920 64 K CB 1.052 33.547 32.500 -0.008 0.000 1.149 64 K HN 0.715 nan 8.250 nan 0.000 0.444 65 A N 3.668 126.482 122.820 -0.009 0.000 2.687 65 A HA -0.045 4.275 4.320 -0.000 0.000 0.299 65 A C 1.209 178.790 177.584 -0.005 0.000 1.497 65 A CA 1.434 53.466 52.037 -0.008 0.000 0.751 65 A CB -2.288 16.707 19.000 -0.009 0.000 1.048 65 A HN 1.858 nan 8.150 nan 0.000 0.464 66 G N -2.211 106.587 108.800 -0.003 0.000 2.179 66 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.260 66 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.260 66 G C -0.178 174.719 174.900 -0.005 0.000 0.977 66 G CA 0.731 45.829 45.100 -0.003 0.000 0.641 66 G HN 1.161 nan 8.290 nan 0.000 0.533 67 E N 0.686 120.882 120.200 -0.006 0.000 2.204 67 E HA 0.454 4.804 4.350 -0.000 0.000 0.276 67 E C 0.774 177.368 176.600 -0.011 0.000 0.974 67 E CA -0.773 55.622 56.400 -0.008 0.000 0.815 67 E CB 0.889 30.585 29.700 -0.007 0.000 1.119 67 E HN 0.448 nan 8.360 nan 0.000 0.393 68 R N 1.615 122.106 120.500 -0.016 0.000 2.623 68 R HA 0.076 4.416 4.340 -0.000 0.000 0.271 68 R C 0.732 177.020 176.300 -0.019 0.000 1.043 68 R CA -0.011 56.074 56.100 -0.025 0.000 1.083 68 R CB 0.602 30.881 30.300 -0.034 0.000 0.974 68 R HN 0.140 nan 8.270 nan 0.000 0.436 69 K N 2.119 122.507 120.400 -0.020 0.000 2.276 69 K HA -0.061 4.259 4.320 -0.000 0.000 0.259 69 K C 0.870 177.460 176.600 -0.015 0.000 1.001 69 K CA 0.172 56.458 56.287 -0.002 0.000 0.927 69 K CB 0.577 33.096 32.500 0.032 0.000 0.969 69 K HN 0.636 nan 8.250 nan 0.000 0.490 70 D N 0.496 120.896 120.400 0.001 0.000 2.149 70 D HA -0.191 4.449 4.640 -0.000 0.000 0.194 70 D C 1.235 177.516 176.300 -0.032 0.000 1.001 70 D CA 1.918 55.913 54.000 -0.008 0.000 0.849 70 D CB -0.606 40.197 40.800 0.005 0.000 0.939 70 D HN 0.494 nan 8.370 nan 0.000 0.449 71 T N -0.182 114.353 114.554 -0.031 0.000 2.684 71 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 71 T C 2.163 176.748 174.700 -0.193 0.000 1.036 71 T CA 1.852 63.888 62.100 -0.108 0.000 1.148 71 T CB -0.427 68.362 68.868 -0.132 0.000 0.863 71 T HN 0.193 nan 8.240 nan 0.000 0.436 72 S N 0.721 116.306 115.700 -0.191 0.000 2.355 72 S HA -0.056 4.414 4.470 -0.000 0.000 0.222 72 S C 2.080 176.609 174.600 -0.119 0.000 1.031 72 S CA 1.010 59.095 58.200 -0.191 0.000 0.993 72 S CB -0.249 62.856 63.200 -0.159 0.000 0.859 72 S HN 0.446 nan 8.310 nan 0.000 0.453 73 R N 1.730 122.184 120.500 -0.077 0.000 2.083 73 R HA -0.125 4.215 4.340 -0.000 0.000 0.237 73 R C 1.765 178.040 176.300 -0.040 0.000 1.137 73 R CA 1.817 57.888 56.100 -0.047 0.000 0.951 73 R CB -0.301 29.980 30.300 -0.032 0.000 0.851 73 R HN 0.269 nan 8.270 nan 0.000 0.434 74 N N 0.437 119.111 118.700 -0.043 0.000 2.142 74 N HA -0.119 4.621 4.740 -0.000 0.000 0.186 74 N C 1.594 177.097 175.510 -0.011 0.000 1.023 74 N CA 1.556 54.593 53.050 -0.022 0.000 0.852 74 N CB -0.482 37.995 38.487 -0.016 0.000 0.998 74 N HN 0.366 nan 8.380 nan 0.000 0.424 75 A N 1.077 123.865 122.820 -0.052 0.000 1.902 75 A HA -0.064 4.256 4.320 -0.000 0.000 0.217 75 A C 2.315 179.911 177.584 0.019 0.000 1.181 75 A CA 0.971 52.999 52.037 -0.016 0.000 0.623 75 A CB -0.664 18.188 19.000 -0.248 0.000 0.818 75 A HN 0.221 nan 8.150 nan 0.000 0.443 76 I N -0.946 119.610 120.570 -0.023 0.000 2.252 76 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 76 I C 2.546 178.667 176.117 0.007 0.000 1.102 76 I CA 1.698 62.994 61.300 -0.006 0.000 1.385 76 I CB -0.272 37.714 38.000 -0.024 0.000 1.064 76 I HN 0.514 nan 8.210 nan 0.000 0.414 77 E N 1.043 121.245 120.200 0.003 0.000 2.051 77 E HA -0.225 4.125 4.350 -0.000 0.000 0.192 77 E C 2.070 178.680 176.600 0.016 0.000 0.991 77 E CA 1.184 57.588 56.400 0.007 0.000 0.799 77 E CB 0.226 29.927 29.700 0.003 0.000 0.748 77 E HN 0.141 nan 8.360 nan 0.000 0.449 78 K N -0.779 119.637 120.400 0.026 0.000 2.243 78 K HA 0.039 4.359 4.320 -0.000 0.000 0.201 78 K C 1.247 177.871 176.600 0.040 0.000 1.051 78 K CA 0.905 57.211 56.287 0.032 0.000 0.970 78 K CB 0.171 32.697 32.500 0.042 0.000 0.755 78 K HN 0.352 nan 8.250 nan 0.000 0.465 79 G N 2.020 110.855 108.800 0.059 0.000 2.179 79 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.257 79 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.257 79 G C -0.342 174.610 174.900 0.086 0.000 1.010 79 G CA 0.744 45.886 45.100 0.070 0.000 0.736 79 G HN 0.401 nan 8.290 nan 0.000 0.513 80 E N -1.637 118.644 120.200 0.135 0.000 2.392 80 E HA 0.725 5.075 4.350 -0.000 0.000 0.279 80 E C -0.498 176.243 176.600 0.235 0.000 0.964 80 E CA -0.776 55.669 56.400 0.074 0.000 0.777 80 E CB 2.061 31.766 29.700 0.007 0.000 1.249 80 E HN 0.779 nan 8.360 nan 0.000 0.449 81 F N -2.134 117.788 119.950 -0.047 0.000 2.799 81 F HA 0.587 5.114 4.527 -0.000 0.000 0.316 81 F C -1.981 173.779 175.800 -0.067 0.000 1.155 81 F CA -1.127 56.840 58.000 -0.054 0.000 0.916 81 F CB 0.618 39.578 39.000 -0.066 0.000 1.294 81 F HN 0.174 nan 8.300 nan 0.000 0.447 82 V N 2.373 122.323 119.914 0.061 0.000 2.495 82 V HA 0.634 4.754 4.120 -0.000 0.000 0.298 82 V C -0.654 175.419 176.094 -0.036 0.000 1.031 82 V CA -0.898 61.337 62.300 -0.109 0.000 0.871 82 V CB 1.569 33.308 31.823 -0.140 0.000 0.988 82 V HN 0.738 nan 8.190 nan 0.000 0.432 83 V N 4.741 124.585 119.914 -0.118 0.000 2.370 83 V HA 0.440 4.560 4.120 -0.000 0.000 0.279 83 V C -0.567 175.470 176.094 -0.096 0.000 1.029 83 V CA -0.574 61.714 62.300 -0.020 0.000 0.870 83 V CB 1.185 33.033 31.823 0.041 0.000 0.984 83 V HN 0.926 nan 8.190 nan 0.000 0.451 84 H N 4.128 123.283 119.070 0.142 0.000 2.457 84 H HA 0.513 5.069 4.556 -0.000 0.000 0.335 84 H C -0.159 175.331 175.328 0.269 0.000 1.115 84 H CA -0.924 55.279 56.048 0.259 0.000 1.219 84 H CB 1.205 31.233 29.762 0.444 0.000 1.471 84 H HN 0.379 nan 8.280 nan 0.000 0.491 85 I N 2.195 123.003 120.570 0.397 0.000 2.598 85 I HA -0.008 4.162 4.170 -0.000 0.000 0.284 85 I C 0.424 176.768 176.117 0.378 0.000 1.140 85 I CA 0.247 61.767 61.300 0.365 0.000 1.420 85 I CB 0.134 38.325 38.000 0.318 0.000 1.387 85 I HN 0.562 nan 8.210 nan 0.000 0.553 86 S N 5.758 121.603 115.700 0.242 0.000 2.537 86 S HA 0.407 4.877 4.470 -0.000 0.000 0.275 86 S C -0.159 174.468 174.600 0.045 0.000 1.272 86 S CA -0.688 57.527 58.200 0.025 0.000 1.050 86 S CB 1.093 64.272 63.200 -0.034 0.000 0.961 86 S HN 0.715 nan 8.310 nan 0.000 0.496 87 D N 0.309 120.690 120.400 -0.033 0.000 2.579 87 D HA 0.264 4.904 4.640 -0.000 0.000 0.257 87 D C 0.301 176.592 176.300 -0.015 0.000 1.176 87 D CA -0.814 53.222 54.000 0.060 0.000 0.914 87 D CB 0.306 41.217 40.800 0.184 0.000 1.431 87 D HN 0.323 nan 8.370 nan 0.000 0.454 88 E N -0.503 119.704 120.200 0.012 0.000 2.204 88 E HA -0.155 4.195 4.350 -0.000 0.000 0.195 88 E C 1.531 178.130 176.600 -0.001 0.000 0.990 88 E CA 1.482 57.866 56.400 -0.026 0.000 0.821 88 E CB -0.051 29.645 29.700 -0.007 0.000 0.750 88 E HN 0.543 nan 8.360 nan 0.000 0.477 89 S N 0.181 115.933 115.700 0.086 0.000 2.453 89 S HA -0.159 4.311 4.470 -0.000 0.000 0.231 89 S C 1.509 176.202 174.600 0.155 0.000 1.005 89 S CA 0.822 59.086 58.200 0.108 0.000 0.949 89 S CB -0.266 63.009 63.200 0.124 0.000 0.774 89 S HN 0.595 nan 8.310 nan 0.000 0.510 90 Y N -2.314 117.935 120.300 -0.084 0.000 2.779 90 Y HA 0.617 5.167 4.550 -0.000 0.000 0.251 90 Y C 1.260 177.052 175.900 -0.181 0.000 1.145 90 Y CA -0.474 57.548 58.100 -0.131 0.000 1.201 90 Y CB 0.025 38.400 38.460 -0.141 0.000 1.281 90 Y HN 0.007 nan 8.280 nan 0.000 0.563 91 V N 1.516 121.190 119.914 -0.400 0.000 2.469 91 V HA -0.254 3.866 4.120 -0.000 0.000 0.251 91 V C 2.444 178.326 176.094 -0.354 0.000 1.064 91 V CA 2.450 64.470 62.300 -0.466 0.000 1.066 91 V CB -0.581 30.982 31.823 -0.434 0.000 0.667 91 V HN 0.683 nan 8.190 nan 0.000 0.461 92 A N -0.129 122.546 122.820 -0.241 0.000 1.883 92 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 92 A C 2.442 179.927 177.584 -0.165 0.000 1.186 92 A CA 2.393 54.323 52.037 -0.178 0.000 0.624 92 A CB -1.052 17.877 19.000 -0.117 0.000 0.822 92 A HN 0.826 nan 8.150 nan 0.000 0.444 93 A N -0.146 122.578 122.820 -0.160 0.000 1.873 93 A HA -0.058 4.262 4.320 -0.000 0.000 0.215 93 A C 2.128 179.563 177.584 -0.249 0.000 1.186 93 A CA 1.445 53.390 52.037 -0.152 0.000 0.616 93 A CB -0.635 18.311 19.000 -0.090 0.000 0.823 93 A HN 0.497 nan 8.150 nan 0.000 0.442 94 I N 0.091 120.413 120.570 -0.413 0.000 2.151 94 I HA -0.338 3.832 4.170 -0.000 0.000 0.243 94 I C 2.546 178.531 176.117 -0.220 0.000 1.080 94 I CA 1.769 62.766 61.300 -0.505 0.000 1.339 94 I CB -0.526 37.109 38.000 -0.608 0.000 1.039 94 I HN 0.521 nan 8.210 nan 0.000 0.409 95 N N 0.704 119.295 118.700 -0.183 0.000 2.149 95 N HA -0.224 4.516 4.740 -0.000 0.000 0.188 95 N C 1.677 177.148 175.510 -0.066 0.000 1.019 95 N CA 1.220 54.220 53.050 -0.083 0.000 0.857 95 N CB 0.079 38.512 38.487 -0.090 0.000 0.997 95 N HN 0.329 nan 8.380 nan 0.000 0.426 96 E N -0.140 120.011 120.200 -0.082 0.000 2.209 96 E HA -0.141 4.209 4.350 -0.000 0.000 0.196 96 E C 1.857 178.441 176.600 -0.026 0.000 0.993 96 E CA 1.415 57.783 56.400 -0.054 0.000 0.819 96 E CB -0.474 29.193 29.700 -0.056 0.000 0.745 96 E HN 0.621 nan 8.360 nan 0.000 0.477 97 T N -2.054 112.493 114.554 -0.012 0.000 3.113 97 T HA 0.236 4.586 4.350 -0.000 0.000 0.256 97 T C 1.883 176.602 174.700 0.032 0.000 1.131 97 T CA 0.681 62.812 62.100 0.052 0.000 1.074 97 T CB 0.137 69.121 68.868 0.194 0.000 0.944 97 T HN 0.095 nan 8.240 nan 0.000 0.516 98 A N 1.598 124.416 122.820 -0.003 0.000 2.015 98 A HA 0.570 4.890 4.320 -0.000 0.000 0.219 98 A C 1.698 179.267 177.584 -0.025 0.000 1.163 98 A CA 0.579 52.598 52.037 -0.030 0.000 0.646 98 A CB -1.175 17.808 19.000 -0.029 0.000 0.806 98 A HN 0.872 nan 8.150 nan 0.000 0.448 99 A N 0.049 122.859 122.820 -0.016 0.000 2.586 99 A HA 0.251 4.571 4.320 -0.000 0.000 0.231 99 A C 0.410 177.990 177.584 -0.008 0.000 1.055 99 A CA 0.548 52.578 52.037 -0.013 0.000 0.756 99 A CB -0.227 18.765 19.000 -0.012 0.000 0.988 99 A HN 0.728 nan 8.150 nan 0.000 0.509 106 S N 0.293 116.004 115.700 0.018 0.000 2.475 106 S HA 0.230 4.700 4.470 -0.000 0.000 0.281 106 S C 0.413 175.033 174.600 0.033 0.000 1.198 106 S CA -0.185 58.031 58.200 0.026 0.000 1.063 106 S CB 0.532 63.748 63.200 0.026 0.000 0.972 106 S HN 0.374 nan 8.310 nan 0.000 0.486 107 E N 4.155 124.384 120.200 0.047 0.000 2.216 107 E HA -0.016 4.334 4.350 -0.000 0.000 0.192 107 E C 1.613 178.258 176.600 0.075 0.000 0.988 107 E CA 0.641 57.077 56.400 0.060 0.000 0.834 107 E CB -0.096 29.653 29.700 0.082 0.000 0.772 107 E HN 0.605 nan 8.360 nan 0.000 0.479 108 I N 1.079 121.702 120.570 0.088 0.000 2.142 108 I HA -0.220 3.950 4.170 -0.000 0.000 0.240 108 I C 2.342 178.485 176.117 0.044 0.000 1.078 108 I CA 1.410 62.763 61.300 0.089 0.000 1.343 108 I CB -1.162 36.893 38.000 0.091 0.000 1.046 108 I HN 0.237 nan 8.210 nan 0.000 0.405 109 E N 0.863 121.082 120.200 0.033 0.000 2.051 109 E HA -0.255 4.095 4.350 -0.000 0.000 0.192 109 E C 2.358 178.964 176.600 0.011 0.000 0.991 109 E CA 1.178 57.589 56.400 0.018 0.000 0.799 109 E CB -0.117 29.591 29.700 0.015 0.000 0.748 109 E HN 0.305 nan 8.360 nan 0.000 0.449 110 L N 0.906 122.137 121.223 0.013 0.000 2.013 110 L HA -0.175 4.165 4.340 -0.000 0.000 0.212 110 L C 2.118 178.986 176.870 -0.002 0.000 1.073 110 L CA 2.410 57.254 54.840 0.005 0.000 0.753 110 L CB -0.429 41.635 42.059 0.008 0.000 0.890 110 L HN 0.148 nan 8.230 nan 0.000 0.432 111 A N -1.447 121.373 122.820 -0.000 0.000 2.251 111 A HA 0.064 4.384 4.320 -0.000 0.000 0.209 111 A C 0.706 178.277 177.584 -0.022 0.000 1.187 111 A CA 0.199 52.225 52.037 -0.019 0.000 0.823 111 A CB -0.313 18.668 19.000 -0.032 0.000 0.846 111 A HN 0.462 nan 8.150 nan 0.000 0.486 112 K N -1.152 119.241 120.400 -0.010 0.000 3.069 112 K HA -0.185 4.135 4.320 -0.000 0.000 0.267 112 K C -0.251 176.339 176.600 -0.016 0.000 1.082 112 K CA 0.674 56.954 56.287 -0.012 0.000 0.782 112 K CB -2.794 29.697 32.500 -0.015 0.000 1.230 112 K HN 0.570 nan 8.250 nan 0.000 0.488 113 L N 0.210 121.427 121.223 -0.011 0.000 2.454 113 L HA 0.283 4.623 4.340 -0.000 0.000 0.256 113 L C 0.779 177.646 176.870 -0.006 0.000 1.136 113 L CA -0.347 54.483 54.840 -0.017 0.000 0.804 113 L CB 0.882 42.935 42.059 -0.010 0.000 1.181 113 L HN -0.010 nan 8.230 nan 0.000 0.469 114 T N 1.475 116.019 114.554 -0.016 0.000 2.912 114 T HA 0.320 4.670 4.350 -0.000 0.000 0.326 114 T C -2.484 172.216 174.700 0.001 0.000 1.080 114 T CA -1.298 60.796 62.100 -0.011 0.000 1.000 114 T CB 1.209 70.062 68.868 -0.026 0.000 1.008 114 T HN 0.234 nan 8.240 nan 0.000 0.473 115 P HA 0.252 nan 4.420 nan 0.000 0.265 115 P C -0.590 176.715 177.300 0.009 0.000 1.187 115 P CA -0.269 62.844 63.100 0.023 0.000 0.766 115 P CB 0.542 32.256 31.700 0.024 0.000 0.820 116 I N 0.989 121.565 120.570 0.010 0.000 2.534 116 I HA 0.210 4.380 4.170 -0.000 0.000 0.288 116 I C -0.168 175.935 176.117 -0.023 0.000 1.077 116 I CA -0.740 60.550 61.300 -0.015 0.000 1.051 116 I CB 1.475 39.452 38.000 -0.039 0.000 1.234 116 I HN 0.212 nan 8.210 nan 0.000 0.425 117 E N 4.642 124.828 120.200 -0.022 0.000 2.413 117 E HA 0.135 4.485 4.350 -0.000 0.000 0.263 117 E C -0.317 176.261 176.600 -0.037 0.000 1.015 117 E CA -0.037 56.352 56.400 -0.018 0.000 0.916 117 E CB 0.771 30.466 29.700 -0.009 0.000 0.947 117 E HN 0.542 nan 8.360 nan 0.000 0.440 118 S N 1.765 117.451 115.700 -0.024 0.000 2.617 118 S HA 0.037 4.507 4.470 -0.000 0.000 0.269 118 S C 1.056 175.668 174.600 0.021 0.000 1.292 118 S CA -0.583 57.609 58.200 -0.014 0.000 1.010 118 S CB 1.012 64.206 63.200 -0.009 0.000 0.944 118 S HN 0.485 nan 8.310 nan 0.000 0.536 119 E N 0.416 120.659 120.200 0.072 0.000 2.086 119 E HA -0.042 4.308 4.350 -0.000 0.000 0.190 119 E C 1.350 177.963 176.600 0.023 0.000 0.975 119 E CA 0.670 57.107 56.400 0.061 0.000 0.813 119 E CB 0.088 29.849 29.700 0.102 0.000 0.768 119 E HN 0.353 nan 8.360 nan 0.000 0.457 120 V N 1.571 121.491 119.914 0.009 0.000 2.743 120 V HA 0.079 4.199 4.120 -0.000 0.000 0.237 120 V C 1.295 177.375 176.094 -0.023 0.000 1.113 120 V CA 0.267 62.557 62.300 -0.017 0.000 1.141 120 V CB -0.026 31.772 31.823 -0.041 0.000 0.873 120 V HN 0.182 nan 8.190 nan 0.000 0.486 121 I N -1.668 118.883 120.570 -0.031 0.000 3.110 121 I HA 0.362 4.532 4.170 -0.000 0.000 0.314 121 I C 0.754 176.860 176.117 -0.017 0.000 1.020 121 I CA -0.001 61.278 61.300 -0.034 0.000 1.169 121 I CB 1.158 39.120 38.000 -0.063 0.000 1.437 121 I HN -0.068 nan 8.210 nan 0.000 0.595 122 S N 1.569 117.262 115.700 -0.011 0.000 2.575 122 S HA 0.279 4.749 4.470 -0.000 0.000 0.237 122 S C 0.075 174.677 174.600 0.004 0.000 0.975 122 S CA -0.391 57.808 58.200 -0.002 0.000 0.960 122 S CB -0.057 63.143 63.200 0.001 0.000 0.822 122 S HN 0.400 nan 8.310 nan 0.000 0.472 123 V N 4.297 124.213 119.914 0.003 0.000 2.370 123 V HA 0.333 4.453 4.120 -0.000 0.000 0.279 123 V C -2.447 173.656 176.094 0.017 0.000 1.029 123 V CA -2.189 60.121 62.300 0.018 0.000 0.870 123 V CB 1.114 32.956 31.823 0.032 0.000 0.984 123 V HN 0.102 nan 8.190 nan 0.000 0.451 124 P HA 0.270 nan 4.420 nan 0.000 0.272 124 P C 0.298 177.644 177.300 0.076 0.000 1.223 124 P CA 0.248 63.368 63.100 0.032 0.000 0.784 124 P CB 0.774 32.494 31.700 0.034 0.000 0.923 125 G N 0.272 109.128 108.800 0.093 0.000 2.702 125 G HA2 0.589 4.549 3.960 -0.000 0.000 0.254 125 G HA3 0.589 4.549 3.960 -0.000 0.000 0.254 125 G C -0.744 174.305 174.900 0.248 0.000 1.380 125 G CA -0.618 44.661 45.100 0.299 0.000 1.042 125 G HN 0.489 nan 8.290 nan 0.000 0.557 126 V N -2.547 117.556 119.914 0.314 0.000 2.628 126 V HA 0.553 4.673 4.120 -0.000 0.000 0.306 126 V C 0.766 176.867 176.094 0.010 0.000 1.045 126 V CA -0.906 61.430 62.300 0.060 0.000 0.905 126 V CB 1.857 33.664 31.823 -0.028 0.000 0.997 126 V HN 0.735 nan 8.190 nan 0.000 0.436 127 K N 1.097 121.470 120.400 -0.045 0.000 2.283 127 K HA -0.059 4.261 4.320 -0.000 0.000 0.202 127 K C 1.565 178.078 176.600 -0.144 0.000 1.048 127 K CA 1.592 57.837 56.287 -0.070 0.000 0.948 127 K CB 0.114 32.580 32.500 -0.057 0.000 0.742 127 K HN 0.852 nan 8.250 nan 0.000 0.458 128 E N 0.943 120.988 120.200 -0.259 0.000 2.204 128 E HA -0.061 4.289 4.350 -0.000 0.000 0.194 128 E C 0.326 176.490 176.600 -0.726 0.000 0.989 128 E CA 0.556 56.686 56.400 -0.450 0.000 0.824 128 E CB -0.035 29.367 29.700 -0.498 0.000 0.756 128 E HN 0.274 nan 8.360 nan 0.000 0.477 129 A N 0.913 123.338 122.820 -0.657 0.000 2.462 129 A HA 0.091 4.411 4.320 -0.000 0.000 0.243 129 A C 0.746 178.280 177.584 -0.083 0.000 1.076 129 A CA -0.264 51.532 52.037 -0.403 0.000 0.773 129 A CB 0.275 19.353 19.000 0.130 0.000 1.010 129 A HN 0.057 nan 8.150 nan 0.000 0.493 130 N N 0.101 118.822 118.700 0.035 0.000 2.424 130 N HA 0.177 4.917 4.740 -0.000 0.000 0.178 130 N C -0.285 175.291 175.510 0.110 0.000 1.060 130 N CA 0.817 53.917 53.050 0.083 0.000 0.901 130 N CB 0.021 38.573 38.487 0.109 0.000 0.979 130 N HN 0.673 nan 8.380 nan 0.000 0.451 131 I N 0.858 121.525 120.570 0.162 0.000 2.569 131 I HA 0.364 4.534 4.170 -0.000 0.000 0.290 131 I C -0.256 175.987 176.117 0.210 0.000 1.088 131 I CA -0.826 60.586 61.300 0.186 0.000 1.047 131 I CB 2.386 40.504 38.000 0.196 0.000 1.237 131 I HN -0.054 nan 8.210 nan 0.000 0.421 135 C N 1.932 120.941 119.300 -0.484 0.000 2.561 135 C HA 0.661 5.121 4.460 -0.000 0.000 0.319 135 C C 0.012 174.676 174.990 -0.543 0.000 1.198 135 C CA -0.729 57.913 59.018 -0.628 0.000 1.665 135 C CB 1.567 28.625 27.740 -1.137 0.000 2.258 135 C HN 0.602 nan 8.230 nan 0.000 0.493 136 V N 4.070 123.782 119.914 -0.337 0.000 2.539 136 V HA 0.577 4.697 4.120 -0.000 0.000 0.292 136 V C -0.426 175.617 176.094 -0.083 0.000 1.045 136 V CA -0.465 61.730 62.300 -0.175 0.000 0.945 136 V CB 1.434 33.198 31.823 -0.099 0.000 0.993 136 V HN 0.758 nan 8.190 nan 0.000 0.464 137 L N 6.189 127.456 121.223 0.073 0.000 2.361 137 L HA 0.403 4.743 4.340 -0.000 0.000 0.278 137 L C 1.142 178.070 176.870 0.096 0.000 1.113 137 L CA 0.758 55.722 54.840 0.207 0.000 0.849 137 L CB 0.750 42.951 42.059 0.236 0.000 1.155 137 L HN 0.791 nan 8.230 nan 0.000 0.452 138 E N 4.517 124.771 120.200 0.091 0.000 2.102 138 E HA 0.152 4.502 4.350 -0.000 0.000 0.190 138 E C -0.025 176.602 176.600 0.046 0.000 0.971 138 E CA 0.631 57.061 56.400 0.051 0.000 0.821 138 E CB 0.382 30.107 29.700 0.041 0.000 0.777 138 E HN 0.504 nan 8.360 nan 0.000 0.460 139 R N -0.667 119.865 120.500 0.055 0.000 2.668 139 R HA 0.613 4.953 4.340 -0.000 0.000 0.272 139 R C -1.208 175.105 176.300 0.022 0.000 1.019 139 R CA -0.613 55.507 56.100 0.033 0.000 0.894 139 R CB 2.081 32.398 30.300 0.027 0.000 1.228 139 R HN -0.022 nan 8.270 nan 0.000 0.460 140 A N 3.493 126.314 122.820 0.003 0.000 2.363 140 A HA 0.623 4.943 4.320 -0.000 0.000 0.296 140 A C -0.471 177.104 177.584 -0.014 0.000 1.237 140 A CA -0.646 51.378 52.037 -0.021 0.000 0.773 140 A CB 0.429 19.406 19.000 -0.038 0.000 1.153 140 A HN 0.593 nan 8.150 nan 0.000 0.473 141 I N 4.007 124.570 120.570 -0.012 0.000 2.354 141 I HA 0.301 4.471 4.170 -0.000 0.000 0.286 141 I C -2.505 173.609 176.117 -0.005 0.000 1.007 141 I CA -2.187 59.111 61.300 -0.004 0.000 1.167 141 I CB 2.108 40.111 38.000 0.004 0.000 1.320 141 I HN 0.345 nan 8.210 nan 0.000 0.458 142 P HA 0.368 nan 4.420 nan 0.000 0.276 142 P C -0.875 176.428 177.300 0.005 0.000 1.230 142 P CA -0.017 63.081 63.100 -0.003 0.000 0.776 142 P CB 0.780 32.478 31.700 -0.004 0.000 0.888 143 L N 1.949 123.179 121.223 0.011 0.000 2.376 143 L HA 0.755 5.095 4.340 -0.000 0.000 0.258 143 L C 0.825 177.708 176.870 0.021 0.000 1.013 143 L CA -0.706 54.144 54.840 0.016 0.000 0.822 143 L CB 1.917 43.989 42.059 0.020 0.000 1.388 143 L HN 0.656 nan 8.230 nan 0.000 0.413 144 G N 0.541 109.353 108.800 0.019 0.000 2.697 144 G HA2 0.228 4.188 3.960 -0.000 0.000 0.240 144 G HA3 0.228 4.188 3.960 -0.000 0.000 0.240 144 G C 0.393 175.304 174.900 0.019 0.000 1.346 144 G CA -0.189 44.925 45.100 0.022 0.000 0.887 144 G HN 1.677 nan 8.290 nan 0.000 0.569 145 G N -2.061 106.752 108.800 0.021 0.000 2.566 145 G HA2 0.316 4.276 3.960 -0.000 0.000 0.280 145 G HA3 0.316 4.276 3.960 -0.000 0.000 0.280 145 G C 0.855 175.762 174.900 0.011 0.000 1.225 145 G CA 2.163 47.273 45.100 0.016 0.000 0.966 145 G HN 3.042 nan 8.290 nan 0.000 0.560 146 T N -2.631 111.928 114.554 0.008 0.000 2.950 146 T HA 0.683 5.033 4.350 -0.000 0.000 0.288 146 T C 1.174 175.877 174.700 0.005 0.000 1.035 146 T CA 0.726 62.830 62.100 0.006 0.000 1.028 146 T CB 2.177 71.048 68.868 0.004 0.000 1.109 146 T HN 1.025 nan 8.240 nan 0.000 0.514 147 E N 0.350 120.552 120.200 0.004 0.000 2.114 147 E HA -0.272 4.078 4.350 -0.000 0.000 0.199 147 E C 0.786 177.387 176.600 0.002 0.000 1.008 147 E CA 2.036 58.438 56.400 0.003 0.000 0.810 147 E CB -0.198 29.503 29.700 0.002 0.000 0.739 147 E HN 0.699 nan 8.360 nan 0.000 0.456 148 D N -0.582 119.819 120.400 0.001 0.000 2.333 148 D HA 0.082 4.722 4.640 -0.000 0.000 0.208 148 D C -0.208 176.092 176.300 0.000 0.000 0.984 148 D CA 0.418 54.418 54.000 0.000 0.000 0.873 148 D CB 0.612 41.412 40.800 0.000 0.000 0.935 148 D HN -0.112 nan 8.370 nan 0.000 0.521 149 S N 1.044 116.745 115.700 0.001 0.000 2.216 149 S HA 0.305 4.775 4.470 -0.000 0.000 0.156 149 S C -2.626 171.976 174.600 0.004 0.000 1.665 149 S CA -1.063 57.138 58.200 0.002 0.000 1.262 149 S CB 1.724 64.925 63.200 0.001 0.000 1.207 149 S HN -0.052 nan 8.310 nan 0.000 0.427 150 P HA 0.192 nan 4.420 nan 0.000 0.270 150 P C 0.459 177.766 177.300 0.012 0.000 1.223 150 P CA -0.111 62.993 63.100 0.008 0.000 0.785 150 P CB 0.626 32.328 31.700 0.004 0.000 0.923 151 A N 0.732 123.565 122.820 0.021 0.000 2.030 151 A HA 0.161 4.481 4.320 -0.000 0.000 0.215 151 A C 0.842 178.450 177.584 0.039 0.000 1.164 151 A CA 1.326 53.382 52.037 0.032 0.000 0.697 151 A CB -0.750 18.278 19.000 0.047 0.000 0.827 151 A HN 0.750 nan 8.150 nan 0.000 0.457 152 C N -2.889 116.431 119.300 0.032 0.000 3.306 152 C HA 0.677 5.137 4.460 -0.000 0.000 0.335 152 C C -2.054 172.938 174.990 0.003 0.000 1.382 152 C CA -1.254 57.781 59.018 0.029 0.000 1.254 152 C CB 1.044 28.826 27.740 0.070 0.000 1.555 152 C HN 0.288 nan 8.230 nan 0.000 0.463 153 D N 1.655 122.041 120.400 -0.023 0.000 2.481 153 D HA 0.418 5.058 4.640 -0.000 0.000 0.246 153 D C -1.076 175.192 176.300 -0.052 0.000 1.109 153 D CA -0.027 53.948 54.000 -0.042 0.000 0.845 153 D CB 2.192 42.949 40.800 -0.071 0.000 1.160 153 D HN 0.615 nan 8.370 nan 0.000 0.534 154 L N 3.694 124.903 121.223 -0.023 0.000 2.325 154 L HA 0.263 4.603 4.340 -0.000 0.000 0.284 154 L C -0.927 175.924 176.870 -0.031 0.000 1.089 154 L CA -0.127 54.706 54.840 -0.011 0.000 0.836 154 L CB 0.260 42.330 42.059 0.018 0.000 1.184 154 L HN 0.257 nan 8.230 nan 0.000 0.444 155 L N 6.447 127.631 121.223 -0.066 0.000 2.265 155 L HA 0.416 4.756 4.340 -0.000 0.000 0.288 155 L C -0.405 176.490 176.870 0.042 0.000 1.058 155 L CA -0.541 54.254 54.840 -0.075 0.000 0.809 155 L CB 1.105 42.995 42.059 -0.282 0.000 1.179 155 L HN 0.437 nan 8.230 nan 0.000 0.429 156 I N 3.071 123.693 120.570 0.087 0.000 2.312 156 I HA 0.395 4.565 4.170 -0.000 0.000 0.290 156 I C 0.669 176.906 176.117 0.199 0.000 1.008 156 I CA -0.086 61.289 61.300 0.126 0.000 1.226 156 I CB 1.163 39.209 38.000 0.077 0.000 1.371 156 I HN 0.570 nan 8.210 nan 0.000 0.468 157 G N 5.865 114.817 108.800 0.254 0.000 2.416 157 G HA2 0.600 4.560 3.960 -0.000 0.000 0.329 157 G HA3 0.600 4.560 3.960 -0.000 0.000 0.329 157 G C -0.551 174.353 174.900 0.008 0.000 1.173 157 G CA -0.753 44.449 45.100 0.170 0.000 0.929 157 G HN 0.593 nan 8.290 nan 0.000 0.475 158 R N 1.921 122.375 120.500 -0.075 0.000 2.294 158 R HA 0.472 4.812 4.340 -0.000 0.000 0.319 158 R C -0.656 175.532 176.300 -0.186 0.000 0.984 158 R CA -0.523 55.521 56.100 -0.092 0.000 0.861 158 R CB 1.300 31.561 30.300 -0.065 0.000 1.104 158 R HN 0.274 nan 8.270 nan 0.000 0.451 159 V N 6.460 126.246 119.914 -0.212 0.000 2.508 159 V HA 0.016 4.136 4.120 -0.000 0.000 0.281 159 V C 1.187 177.088 176.094 -0.323 0.000 1.041 159 V CA 0.007 62.086 62.300 -0.370 0.000 1.016 159 V CB 1.236 32.690 31.823 -0.614 0.000 0.984 159 V HN 0.822 nan 8.190 nan 0.000 0.478 160 V N 2.182 121.913 119.914 -0.304 0.000 3.661 160 V HA 0.508 4.628 4.120 -0.000 0.000 0.271 160 V C 0.531 176.499 176.094 -0.210 0.000 1.315 160 V CA 0.147 62.323 62.300 -0.208 0.000 1.072 160 V CB 0.085 31.819 31.823 -0.148 0.000 0.830 160 V HN 0.723 nan 8.190 nan 0.000 0.443 161 R N -0.172 120.145 120.500 -0.306 0.000 2.536 161 R HA 0.595 4.935 4.340 -0.000 0.000 0.269 161 R C -1.867 174.189 176.300 -0.407 0.000 1.113 161 R CA -0.609 55.316 56.100 -0.291 0.000 0.948 161 R CB 1.253 31.422 30.300 -0.218 0.000 1.237 161 R HN 0.202 nan 8.270 nan 0.000 0.441 162 F N 3.271 123.061 119.950 -0.267 0.000 2.425 162 F HA 0.514 5.041 4.527 0.000 0.000 0.331 162 F C 0.491 176.032 175.800 -0.432 0.000 1.085 162 F CA -0.195 57.677 58.000 -0.214 0.000 1.028 162 F CB 1.480 40.410 39.000 -0.118 0.000 1.177 162 F HN 0.273 nan 8.300 nan 0.000 0.487 163 H N 1.965 121.119 119.070 0.141 0.000 2.658 163 H HA 0.603 5.159 4.556 -0.000 0.000 0.337 163 H C -1.257 174.103 175.328 0.054 0.000 1.009 163 H CA -0.618 55.462 56.048 0.053 0.000 1.231 163 H CB 2.005 31.780 29.762 0.022 0.000 1.508 163 H HN 0.317 nan 8.280 nan 0.000 0.517 164 V N 1.827 121.788 119.914 0.077 0.000 2.686 164 V HA 0.359 4.479 4.120 -0.000 0.000 0.306 164 V C 0.275 176.368 176.094 -0.002 0.000 1.065 164 V CA -1.065 61.253 62.300 0.031 0.000 0.894 164 V CB 1.756 33.550 31.823 -0.048 0.000 1.004 164 V HN 0.957 nan 8.190 nan 0.000 0.424 165 A N 2.704 125.530 122.820 0.010 0.000 2.548 165 A HA 0.167 4.487 4.320 -0.000 0.000 0.247 165 A C 1.339 178.905 177.584 -0.031 0.000 1.067 165 A CA 0.284 52.323 52.037 0.003 0.000 0.757 165 A CB 0.155 19.138 19.000 -0.029 0.000 0.996 165 A HN 0.966 nan 8.150 nan 0.000 0.504 166 E N 2.057 122.292 120.200 0.058 0.000 2.118 166 E HA -0.241 4.109 4.350 -0.000 0.000 0.195 166 E C 1.506 178.174 176.600 0.113 0.000 0.992 166 E CA 1.841 58.291 56.400 0.083 0.000 0.804 166 E CB -0.257 29.498 29.700 0.092 0.000 0.741 166 E HN 0.996 nan 8.360 nan 0.000 0.458 167 H N -0.416 118.709 119.070 0.092 0.000 2.545 167 H HA -0.017 4.539 4.556 -0.000 0.000 0.282 167 H C 1.893 177.294 175.328 0.121 0.000 1.020 167 H CA 0.550 56.652 56.048 0.089 0.000 1.243 167 H CB -0.343 29.463 29.762 0.074 0.000 1.377 167 H HN 0.209 nan 8.280 nan 0.000 0.581 168 L N -0.546 120.493 121.223 -0.307 0.000 2.554 168 L HA 0.100 4.440 4.340 -0.000 0.000 0.225 168 L C 0.063 176.969 176.870 0.060 0.000 1.104 168 L CA -0.112 54.652 54.840 -0.126 0.000 0.866 168 L CB 0.092 42.037 42.059 -0.189 0.000 1.047 168 L HN 0.104 nan 8.230 nan 0.000 0.468 169 Y N 1.415 121.677 120.300 -0.065 0.000 2.342 169 Y HA 0.337 4.887 4.550 0.000 0.000 0.338 169 Y C -0.186 175.694 175.900 -0.033 0.000 0.965 169 Y CA -0.882 57.191 58.100 -0.045 0.000 1.159 169 Y CB 1.040 39.472 38.460 -0.046 0.000 1.157 169 Y HN -0.046 nan 8.280 nan 0.000 0.486 170 E N 6.313 126.283 120.200 -0.383 0.000 2.331 170 E HA 0.258 4.608 4.350 -0.000 0.000 0.243 170 E C -0.834 175.489 176.600 -0.461 0.000 0.925 170 E CA -0.548 55.670 56.400 -0.303 0.000 0.760 170 E CB 0.311 29.908 29.700 -0.172 0.000 1.254 170 E HN 0.679 nan 8.360 nan 0.000 0.419 171 K N 2.797 122.902 120.400 -0.493 0.000 3.490 171 K HA -0.295 4.025 4.320 -0.000 0.000 0.273 171 K C 0.598 176.909 176.600 -0.482 0.000 0.916 171 K CA 0.778 56.837 56.287 -0.380 0.000 0.718 171 K CB -1.427 30.971 32.500 -0.170 0.000 1.477 171 K HN 1.023 nan 8.250 nan 0.000 0.452 172 G N -0.405 107.815 108.800 -0.967 0.000 2.234 172 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.235 172 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.235 172 G C 0.053 174.720 174.900 -0.389 0.000 0.997 172 G CA 0.331 45.128 45.100 -0.505 0.000 0.623 172 G HN 0.393 nan 8.290 nan 0.000 0.514 173 R N -0.028 120.216 120.500 -0.427 0.000 2.668 173 R HA 0.687 5.027 4.340 -0.000 0.000 0.279 173 R C -0.291 175.911 176.300 -0.165 0.000 0.976 173 R CA -0.878 55.091 56.100 -0.218 0.000 0.978 173 R CB 1.281 31.489 30.300 -0.154 0.000 1.133 173 R HN 0.136 nan 8.270 nan 0.000 0.484 174 I N 1.853 122.392 120.570 -0.052 0.000 2.377 174 I HA 0.130 4.300 4.170 -0.000 0.000 0.293 174 I C 0.474 176.630 176.117 0.064 0.000 0.987 174 I CA -0.405 60.906 61.300 0.019 0.000 1.185 174 I CB 1.257 39.277 38.000 0.034 0.000 1.341 174 I HN 0.530 nan 8.210 nan 0.000 0.455 175 H N 6.092 125.145 119.070 -0.029 0.000 3.089 175 H HA 0.187 4.743 4.556 -0.000 0.000 0.262 175 H C 0.956 176.288 175.328 0.005 0.000 1.160 175 H CA -0.179 55.861 56.048 -0.013 0.000 1.482 175 H CB 1.054 30.815 29.762 -0.003 0.000 1.511 175 H HN 0.828 nan 8.280 nan 0.000 0.483 176 A N 4.547 127.303 122.820 -0.107 0.000 1.908 176 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 176 A C 2.079 179.518 177.584 -0.241 0.000 1.181 176 A CA 1.681 53.641 52.037 -0.129 0.000 0.627 176 A CB -0.170 18.790 19.000 -0.068 0.000 0.818 176 A HN 0.845 nan 8.150 nan 0.000 0.445 177 E N -0.800 119.115 120.200 -0.475 0.000 2.274 177 E HA -0.039 4.311 4.350 -0.000 0.000 0.194 177 E C 2.000 178.372 176.600 -0.380 0.000 0.996 177 E CA 0.554 56.716 56.400 -0.396 0.000 0.840 177 E CB -0.259 29.261 29.700 -0.299 0.000 0.772 177 E HN 0.624 nan 8.360 nan 0.000 0.491 178 G N 1.191 109.628 108.800 -0.605 0.000 2.408 178 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.215 178 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.215 178 G C 1.528 176.439 174.900 0.019 0.000 1.156 178 G CA 0.139 45.202 45.100 -0.062 0.000 0.793 178 G HN 0.134 nan 8.290 nan 0.000 0.535 179 L N 0.220 121.420 121.223 -0.039 0.000 2.056 179 L HA 0.168 4.508 4.340 -0.000 0.000 0.207 179 L C 1.201 178.102 176.870 0.051 0.000 1.078 179 L CA 1.367 56.225 54.840 0.030 0.000 0.749 179 L CB -0.374 41.702 42.059 0.027 0.000 0.901 179 L HN 0.282 nan 8.230 nan 0.000 0.433 180 K N -0.271 120.136 120.400 0.012 0.000 3.244 180 K HA -0.140 4.180 4.320 -0.000 0.000 0.270 180 K C -2.218 174.410 176.600 0.047 0.000 1.016 180 K CA 0.411 56.713 56.287 0.024 0.000 0.754 180 K CB -1.878 30.641 32.500 0.032 0.000 1.326 180 K HN 0.405 nan 8.250 nan 0.000 0.465 181 P HA 0.064 nan 4.420 nan 0.000 0.272 181 P C -0.034 177.308 177.300 0.070 0.000 1.223 181 P CA -0.102 63.047 63.100 0.082 0.000 0.784 181 P CB 0.489 32.245 31.700 0.093 0.000 0.923 182 I N -1.190 119.425 120.570 0.076 0.000 2.607 182 I HA 0.677 4.847 4.170 -0.000 0.000 0.305 182 I C -0.338 175.875 176.117 0.160 0.000 0.995 182 I CA -0.606 60.747 61.300 0.089 0.000 1.148 182 I CB 1.871 39.881 38.000 0.016 0.000 1.323 182 I HN 0.082 nan 8.210 nan 0.000 0.461 183 S N 2.520 118.336 115.700 0.194 0.000 2.599 183 S HA 0.731 5.201 4.470 -0.000 0.000 0.294 183 S C -0.685 174.035 174.600 0.200 0.000 1.094 183 S CA -0.756 57.556 58.200 0.186 0.000 0.931 183 S CB 1.679 64.955 63.200 0.126 0.000 1.093 183 S HN 0.699 nan 8.310 nan 0.000 0.488 184 R N 1.387 121.949 120.500 0.103 0.000 2.407 184 R HA 0.697 5.037 4.340 -0.000 0.000 0.303 184 R C -0.648 175.629 176.300 -0.038 0.000 0.981 184 R CA -0.290 55.774 56.100 -0.060 0.000 0.905 184 R CB 0.220 30.475 30.300 -0.076 0.000 1.099 184 R HN 0.656 nan 8.270 nan 0.000 0.459 185 L N 1.524 122.691 121.223 -0.094 0.000 2.798 185 L HA 0.747 5.087 4.340 -0.000 0.000 0.230 185 L C 0.315 177.126 176.870 -0.098 0.000 1.868 185 L CA -1.417 53.386 54.840 -0.063 0.000 2.126 185 L CB -0.018 42.021 42.059 -0.032 0.000 2.569 185 L HN 0.666 nan 8.230 nan 0.000 0.592 186 A N -0.890 121.875 122.820 -0.091 0.000 2.271 186 A HA 0.618 4.938 4.320 -0.000 0.000 0.288 186 A C 0.508 178.025 177.584 -0.111 0.000 1.094 186 A CA 0.323 52.291 52.037 -0.114 0.000 0.828 186 A CB 0.147 19.087 19.000 -0.100 0.000 1.091 186 A HN 0.923 nan 8.150 nan 0.000 0.493 187 G N 0.045 108.774 108.800 -0.119 0.000 2.582 187 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.288 187 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.288 187 G C 0.267 175.011 174.900 -0.260 0.000 1.247 187 G CA 0.540 45.523 45.100 -0.194 0.000 0.972 187 G HN 1.162 nan 8.290 nan 0.000 0.557 188 H N 2.174 121.224 119.070 -0.032 0.000 2.605 188 H HA 0.232 4.787 4.556 -0.000 0.000 0.308 188 H C 0.686 175.972 175.328 -0.071 0.000 1.080 188 H CA 0.048 56.062 56.048 -0.058 0.000 1.119 188 H CB -0.627 29.147 29.762 0.021 0.000 1.479 188 H HN 0.272 nan 8.280 nan 0.000 0.537 189 N N 0.950 119.624 118.700 -0.042 0.000 2.498 189 N HA 0.168 4.908 4.740 -0.000 0.000 0.287 189 N C -0.522 174.915 175.510 -0.122 0.000 1.097 189 N CA -0.079 52.969 53.050 -0.003 0.000 0.973 189 N CB 1.469 39.959 38.487 0.005 0.000 1.153 189 N HN 0.156 nan 8.380 nan 0.000 0.472 190 Y N -0.215 120.109 120.300 0.040 0.000 2.633 190 Y HA 0.648 5.198 4.550 -0.000 0.000 0.339 190 Y C -0.090 175.826 175.900 0.027 0.000 1.045 190 Y CA -1.028 57.091 58.100 0.032 0.000 1.098 190 Y CB 1.784 40.256 38.460 0.020 0.000 1.296 190 Y HN 0.517 nan 8.280 nan 0.000 0.494 191 A N 1.557 124.506 122.820 0.217 0.000 2.449 191 A HA 0.631 4.951 4.320 -0.000 0.000 0.302 191 A C -1.061 176.588 177.584 0.108 0.000 1.048 191 A CA -1.100 51.014 52.037 0.129 0.000 0.708 191 A CB 1.170 20.224 19.000 0.091 0.000 1.274 191 A HN 0.740 nan 8.150 nan 0.000 0.410 192 K N 0.365 120.808 120.400 0.072 0.000 2.187 192 K HA 0.275 4.595 4.320 -0.000 0.000 0.247 192 K C -0.118 176.512 176.600 0.050 0.000 1.019 192 K CA -0.516 55.801 56.287 0.050 0.000 0.893 192 K CB 0.392 32.912 32.500 0.032 0.000 1.025 192 K HN 0.554 nan 8.250 nan 0.000 0.500 193 L N 1.439 122.686 121.223 0.039 0.000 2.499 193 L HA 0.092 4.432 4.340 -0.000 0.000 0.273 193 L C 0.382 177.272 176.870 0.034 0.000 1.195 193 L CA 0.768 55.628 54.840 0.033 0.000 0.882 193 L CB 0.257 42.326 42.059 0.016 0.000 1.133 193 L HN 0.675 nan 8.230 nan 0.000 0.483 194 G N 3.542 112.368 108.800 0.043 0.000 2.557 194 G HA2 0.182 4.142 3.960 -0.000 0.000 0.292 194 G HA3 0.182 4.142 3.960 -0.000 0.000 0.292 194 G C -0.680 174.257 174.900 0.061 0.000 1.237 194 G CA -0.636 44.497 45.100 0.055 0.000 0.978 194 G HN 0.785 nan 8.290 nan 0.000 0.498 195 E N -0.189 120.060 120.200 0.082 0.000 2.480 195 E HA 0.024 4.374 4.350 -0.000 0.000 0.258 195 E C 0.017 176.708 176.600 0.152 0.000 0.984 195 E CA 0.240 56.700 56.400 0.101 0.000 0.930 195 E CB 0.288 30.048 29.700 0.100 0.000 0.936 195 E HN 0.367 nan 8.360 nan 0.000 0.466 196 Q N 3.130 122.997 119.800 0.111 0.000 2.260 196 Q HA 0.435 4.775 4.340 -0.000 0.000 0.242 196 Q C -0.639 175.476 176.000 0.191 0.000 0.932 196 Q CA -0.446 55.398 55.803 0.069 0.000 0.891 196 Q CB 1.054 29.793 28.738 0.002 0.000 1.222 196 Q HN 0.468 nan 8.270 nan 0.000 0.453 197 F N -2.225 117.729 119.950 0.008 0.000 2.668 197 F HA 0.578 5.105 4.527 -0.000 0.000 0.309 197 F C -1.215 174.588 175.800 0.005 0.000 1.117 197 F CA -1.161 56.843 58.000 0.006 0.000 0.951 197 F CB 1.488 40.492 39.000 0.005 0.000 1.323 197 F HN 0.344 nan 8.300 nan 0.000 0.451 198 E N 2.805 123.081 120.200 0.127 0.000 2.199 198 E HA 0.676 5.026 4.350 -0.000 0.000 0.269 198 E C -1.196 175.488 176.600 0.140 0.000 0.899 198 E CA -0.818 55.604 56.400 0.036 0.000 0.772 198 E CB 2.972 32.687 29.700 0.024 0.000 1.155 198 E HN 0.577 nan 8.360 nan 0.000 0.408 199 L N 0.000 121.281 121.223 0.096 0.000 2.949 199 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 199 L CA 0.000 54.906 54.840 0.110 0.000 0.813 199 L CB 0.000 42.147 42.059 0.147 0.000 0.961 199 L HN 0.000 nan 8.230 nan 0.000 0.502