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 3enz_1_D DATA FIRST_RESID 3 DATA SEQUENCE NLLRHLKISK EQITPVVLVV GDPGRVDKIK VVCDSYVDLA YNREYKSVEC DATA SEQUENCE HYKGQKFLCV SHGVGSAGCA VCFEELCQNG AKVIIRAGSC GSLQPDLIKR DATA SEQUENCE GDICICNAAV REDRVSHLLI HGDFPAVGDF DVYDTLNKCA QELNVPVFNG DATA SEQUENCE ISVSSDMYYP NKIIPSRLED YSKANAAVVE MELATLMVIG TLRKVKTGGI DATA SEQUENCE LIVDGCPFKW DEGDFDNNLV PHQLENMIKI ALGACAKLAT KYAL 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.510 175.510 -0.000 0.000 1.280 3 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 3 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 4 L N 2.485 123.706 121.223 -0.003 0.000 2.397 4 L HA 0.368 4.707 4.340 -0.001 0.000 0.271 4 L C 0.252 177.116 176.870 -0.009 0.000 1.148 4 L CA -0.948 53.891 54.840 -0.002 0.000 0.825 4 L CB 0.232 42.290 42.059 -0.001 0.000 1.117 4 L HN 0.443 nan 8.230 nan 0.000 0.456 5 L N 3.512 124.734 121.223 -0.003 0.000 2.653 5 L HA -0.108 4.232 4.340 -0.001 0.000 0.288 5 L C 1.672 178.525 176.870 -0.029 0.000 1.243 5 L CA 0.927 55.764 54.840 -0.006 0.000 0.906 5 L CB -0.482 41.578 42.059 0.003 0.000 1.154 5 L HN 0.538 nan 8.230 nan 0.000 0.498 6 R N 1.569 122.039 120.500 -0.051 0.000 2.091 6 R HA -0.174 4.165 4.340 -0.001 0.000 0.238 6 R C 1.306 177.424 176.300 -0.303 0.000 1.136 6 R CA 1.903 57.893 56.100 -0.182 0.000 0.959 6 R CB -0.111 30.052 30.300 -0.229 0.000 0.856 6 R HN 0.730 nan 8.270 nan 0.000 0.437 7 H N -1.174 117.848 119.070 -0.080 0.000 2.545 7 H HA 0.157 4.712 4.556 -0.001 0.000 0.283 7 H C 1.813 177.097 175.328 -0.073 0.000 0.997 7 H CA 0.416 56.408 56.048 -0.093 0.000 1.269 7 H CB 0.222 29.819 29.762 -0.275 0.000 1.451 7 H HN -0.011 nan 8.280 nan 0.000 0.508 8 L N 0.376 121.593 121.223 -0.010 0.000 2.141 8 L HA -0.091 4.248 4.340 -0.001 0.000 0.209 8 L C 0.438 177.354 176.870 0.076 0.000 1.094 8 L CA 0.716 55.574 54.840 0.031 0.000 0.763 8 L CB -0.160 41.898 42.059 -0.002 0.000 0.908 8 L HN 0.215 nan 8.230 nan 0.000 0.437 9 K N 0.914 121.339 120.400 0.042 0.000 3.117 9 K HA -0.177 4.143 4.320 -0.001 0.000 0.269 9 K C -0.248 176.377 176.600 0.041 0.000 1.098 9 K CA 0.937 57.245 56.287 0.036 0.000 0.785 9 K CB -2.255 30.274 32.500 0.049 0.000 1.242 9 K HN 0.594 nan 8.250 nan 0.000 0.491 10 I N -2.835 117.757 120.570 0.036 0.000 2.957 10 I HA 0.530 4.700 4.170 -0.001 0.000 0.310 10 I C 0.715 176.847 176.117 0.025 0.000 1.063 10 I CA -0.997 60.324 61.300 0.035 0.000 1.033 10 I CB 2.198 40.223 38.000 0.042 0.000 1.230 10 I HN 0.065 nan 8.210 nan 0.000 0.447 11 S N 2.144 117.858 115.700 0.024 0.000 2.617 11 S HA 0.231 4.701 4.470 -0.001 0.000 0.269 11 S C 0.926 175.539 174.600 0.022 0.000 1.292 11 S CA -0.472 57.740 58.200 0.020 0.000 1.010 11 S CB 1.694 64.905 63.200 0.019 0.000 0.944 11 S HN 0.935 nan 8.310 nan 0.000 0.536 12 K N 0.833 121.245 120.400 0.019 0.000 2.107 12 K HA -0.250 4.070 4.320 -0.001 0.000 0.211 12 K C 1.402 178.016 176.600 0.023 0.000 1.049 12 K CA 2.197 58.496 56.287 0.020 0.000 0.927 12 K CB -0.386 32.125 32.500 0.018 0.000 0.714 12 K HN 0.718 nan 8.250 nan 0.000 0.452 13 E N 0.432 120.646 120.200 0.023 0.000 2.333 13 E HA -0.151 4.198 4.350 -0.001 0.000 0.198 13 E C 1.576 178.194 176.600 0.030 0.000 1.007 13 E CA 1.108 57.523 56.400 0.026 0.000 0.845 13 E CB 0.104 29.818 29.700 0.023 0.000 0.766 13 E HN 0.465 nan 8.360 nan 0.000 0.507 14 Q N -0.381 119.438 119.800 0.031 0.000 2.356 14 Q HA 0.094 4.434 4.340 -0.001 0.000 0.205 14 Q C -0.079 175.944 176.000 0.038 0.000 0.901 14 Q CA -0.152 55.673 55.803 0.036 0.000 0.938 14 Q CB 0.616 29.376 28.738 0.036 0.000 1.081 14 Q HN 0.198 nan 8.270 nan 0.000 0.517 15 I N 2.676 123.266 120.570 0.034 0.000 2.556 15 I HA 0.003 4.172 4.170 -0.001 0.000 0.284 15 I C 0.925 177.060 176.117 0.029 0.000 1.114 15 I CA 0.528 61.847 61.300 0.032 0.000 1.418 15 I CB 0.319 38.334 38.000 0.024 0.000 1.394 15 I HN 0.077 nan 8.210 nan 0.000 0.552 16 T N 4.090 118.665 114.554 0.036 0.000 2.934 16 T HA 0.389 4.738 4.350 -0.001 0.000 0.283 16 T C -1.779 172.903 174.700 -0.030 0.000 1.005 16 T CA -1.780 60.340 62.100 0.032 0.000 1.041 16 T CB 1.583 70.503 68.868 0.087 0.000 1.042 16 T HN 0.279 nan 8.240 nan 0.000 0.505 17 P HA -0.035 nan 4.420 nan 0.000 0.216 17 P C 0.081 177.244 177.300 -0.228 0.000 1.153 17 P CA 0.632 63.536 63.100 -0.327 0.000 0.858 17 P CB -0.013 31.318 31.700 -0.615 0.000 0.789 18 V N -0.142 119.716 119.914 -0.093 0.000 2.435 18 V HA 0.284 4.404 4.120 -0.001 0.000 0.290 18 V C -0.006 176.111 176.094 0.037 0.000 1.030 18 V CA -0.569 61.695 62.300 -0.059 0.000 0.881 18 V CB 2.155 33.927 31.823 -0.086 0.000 0.983 18 V HN -0.297 nan 8.190 nan 0.000 0.445 19 V N 5.493 125.410 119.914 0.005 0.000 2.638 19 V HA 0.422 4.542 4.120 -0.001 0.000 0.306 19 V C -0.642 175.472 176.094 0.033 0.000 1.052 19 V CA -0.662 61.679 62.300 0.068 0.000 0.885 19 V CB 1.910 33.771 31.823 0.062 0.000 0.999 19 V HN 0.670 nan 8.190 nan 0.000 0.424 20 L N 7.191 128.468 121.223 0.089 0.000 2.260 20 L HA 0.670 5.010 4.340 -0.001 0.000 0.289 20 L C -0.110 176.810 176.870 0.083 0.000 1.057 20 L CA 0.125 54.997 54.840 0.053 0.000 0.811 20 L CB 1.311 43.418 42.059 0.080 0.000 1.184 20 L HN 0.617 nan 8.230 nan 0.000 0.429 21 V N 4.690 124.664 119.914 0.099 0.000 2.547 21 V HA 0.929 5.049 4.120 -0.001 0.000 0.299 21 V C -0.337 175.827 176.094 0.116 0.000 1.040 21 V CA -0.449 61.963 62.300 0.187 0.000 0.913 21 V CB 1.513 33.600 31.823 0.440 0.000 0.992 21 V HN 0.725 nan 8.190 nan 0.000 0.449 22 V N 0.936 120.817 119.914 -0.054 0.000 3.078 22 V HA 0.886 5.005 4.120 -0.001 0.000 0.311 22 V C 0.945 176.631 176.094 -0.680 0.000 1.138 22 V CA 0.162 62.334 62.300 -0.213 0.000 1.007 22 V CB 1.276 33.021 31.823 -0.129 0.000 1.045 22 V HN 1.059 nan 8.190 nan 0.000 0.432 23 G N 0.464 108.926 108.800 -0.565 0.000 2.394 23 G HA2 -0.071 3.888 3.960 -0.001 0.000 0.214 23 G HA3 -0.071 3.888 3.960 -0.001 0.000 0.214 23 G C 0.377 175.112 174.900 -0.275 0.000 1.176 23 G CA 1.065 45.854 45.100 -0.517 0.000 0.786 23 G HN 0.851 nan 8.290 nan 0.000 0.533 24 D N 0.581 120.872 120.400 -0.182 0.000 2.313 24 D HA 0.238 4.878 4.640 -0.001 0.000 0.239 24 D C -1.044 175.173 176.300 -0.138 0.000 1.142 24 D CA -2.510 51.416 54.000 -0.124 0.000 0.847 24 D CB 1.957 42.702 40.800 -0.090 0.000 1.082 24 D HN 0.014 nan 8.370 nan 0.000 0.480 25 P HA -0.123 nan 4.420 nan 0.000 0.217 25 P C 1.329 178.505 177.300 -0.208 0.000 1.148 25 P CA 0.887 63.875 63.100 -0.187 0.000 0.828 25 P CB 0.193 31.805 31.700 -0.146 0.000 0.783 26 G N 0.344 109.063 108.800 -0.135 0.000 2.442 26 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.219 26 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.219 26 G C 1.890 176.712 174.900 -0.129 0.000 1.141 26 G CA 0.496 45.525 45.100 -0.119 0.000 0.763 26 G HN 0.257 nan 8.290 nan 0.000 0.554 27 R N -0.144 120.282 120.500 -0.123 0.000 2.115 27 R HA 0.004 4.343 4.340 -0.001 0.000 0.230 27 R C 2.618 178.836 176.300 -0.136 0.000 1.111 27 R CA 0.963 56.993 56.100 -0.116 0.000 0.976 27 R CB -0.236 30.004 30.300 -0.099 0.000 0.870 27 R HN 0.271 nan 8.270 nan 0.000 0.445 28 V N 1.533 121.351 119.914 -0.160 0.000 2.332 28 V HA -0.271 3.848 4.120 -0.001 0.000 0.248 28 V C 1.538 177.501 176.094 -0.218 0.000 1.055 28 V CA 2.096 64.291 62.300 -0.176 0.000 1.038 28 V CB -0.433 31.271 31.823 -0.198 0.000 0.651 28 V HN 0.358 nan 8.190 nan 0.000 0.450 29 D N -0.385 119.877 120.400 -0.230 0.000 2.183 29 D HA -0.098 4.542 4.640 -0.001 0.000 0.203 29 D C 2.250 178.419 176.300 -0.219 0.000 0.969 29 D CA 0.866 54.712 54.000 -0.258 0.000 0.842 29 D CB -0.181 40.485 40.800 -0.223 0.000 0.957 29 D HN 0.411 nan 8.370 nan 0.000 0.484 30 K N 0.303 120.607 120.400 -0.160 0.000 2.097 30 K HA -0.020 4.299 4.320 -0.001 0.000 0.205 30 K C 2.260 178.782 176.600 -0.130 0.000 1.050 30 K CA 0.512 56.724 56.287 -0.125 0.000 0.938 30 K CB 0.018 32.460 32.500 -0.096 0.000 0.718 30 K HN 0.203 nan 8.250 nan 0.000 0.442 31 I N 1.906 122.391 120.570 -0.142 0.000 2.286 31 I HA -0.281 3.888 4.170 -0.001 0.000 0.245 31 I C 2.484 178.504 176.117 -0.162 0.000 1.104 31 I CA 1.164 62.384 61.300 -0.133 0.000 1.397 31 I CB -0.233 37.702 38.000 -0.110 0.000 1.072 31 I HN 0.176 nan 8.210 nan 0.000 0.417 32 K N 1.474 121.734 120.400 -0.234 0.000 2.147 32 K HA -0.140 4.179 4.320 -0.001 0.000 0.205 32 K C 1.867 178.344 176.600 -0.205 0.000 1.049 32 K CA 1.925 58.030 56.287 -0.303 0.000 0.936 32 K CB -0.722 31.407 32.500 -0.619 0.000 0.722 32 K HN 0.369 nan 8.250 nan 0.000 0.446 33 V N -1.020 118.779 119.914 -0.191 0.000 2.970 33 V HA -0.057 4.063 4.120 -0.001 0.000 0.260 33 V C 2.008 178.106 176.094 0.006 0.000 1.100 33 V CA 0.786 63.059 62.300 -0.046 0.000 1.122 33 V CB -0.095 31.698 31.823 -0.051 0.000 0.721 33 V HN 0.135 nan 8.190 nan 0.000 0.483 34 V N -0.098 119.797 119.914 -0.033 0.000 2.719 34 V HA -0.053 4.067 4.120 -0.001 0.000 0.252 34 V C 1.837 177.955 176.094 0.040 0.000 1.065 34 V CA 0.845 63.139 62.300 -0.010 0.000 1.086 34 V CB -0.697 31.085 31.823 -0.067 0.000 0.700 34 V HN 0.659 nan 8.190 nan 0.000 0.467 35 C N 0.945 120.258 119.300 0.021 0.000 2.705 35 C HA 0.039 4.498 4.460 -0.001 0.000 0.365 35 C C 2.104 177.217 174.990 0.206 0.000 1.353 35 C CA -0.449 58.645 59.018 0.127 0.000 2.339 35 C CB 0.139 27.891 27.740 0.020 0.000 2.576 35 C HN 0.522 nan 8.230 nan 0.000 0.716 36 D N 0.251 120.809 120.400 0.263 0.000 2.117 36 D HA -0.027 4.613 4.640 -0.001 0.000 0.197 36 D C 0.917 177.298 176.300 0.135 0.000 0.987 36 D CA 1.822 55.925 54.000 0.173 0.000 0.829 36 D CB -0.009 40.875 40.800 0.140 0.000 0.961 36 D HN 0.767 nan 8.370 nan 0.000 0.460 37 S N -1.567 114.220 115.700 0.146 0.000 2.636 37 S HA 0.545 5.014 4.470 -0.001 0.000 0.268 37 S C -1.441 173.144 174.600 -0.025 0.000 1.159 37 S CA -1.081 57.170 58.200 0.084 0.000 0.815 37 S CB 1.672 64.936 63.200 0.107 0.000 1.130 37 S HN 0.241 nan 8.310 nan 0.000 0.471 38 Y N -1.972 118.216 120.300 -0.186 0.000 2.656 38 Y HA 0.843 5.393 4.550 -0.001 0.000 0.334 38 Y C -2.013 173.759 175.900 -0.213 0.000 1.179 38 Y CA -1.384 56.511 58.100 -0.342 0.000 1.050 38 Y CB 0.953 39.279 38.460 -0.224 0.000 1.308 38 Y HN 0.633 nan 8.280 nan 0.000 0.456 39 V N 2.565 122.455 119.914 -0.039 0.000 2.569 39 V HA 0.291 4.410 4.120 -0.001 0.000 0.301 39 V C -1.156 175.007 176.094 0.115 0.000 1.044 39 V CA -0.865 61.440 62.300 0.008 0.000 0.874 39 V CB 1.607 33.429 31.823 -0.001 0.000 1.002 39 V HN 0.790 nan 8.190 nan 0.000 0.424 40 D N 3.995 124.492 120.400 0.162 0.000 2.390 40 D HA 0.330 4.969 4.640 -0.001 0.000 0.249 40 D C 0.700 177.038 176.300 0.065 0.000 1.144 40 D CA 0.086 54.151 54.000 0.108 0.000 0.880 40 D CB 2.174 43.043 40.800 0.116 0.000 1.182 40 D HN 0.356 nan 8.370 nan 0.000 0.451 41 L N 0.569 121.822 121.223 0.050 0.000 2.515 41 L HA 0.399 4.738 4.340 -0.001 0.000 0.202 41 L C 0.778 177.687 176.870 0.064 0.000 1.056 41 L CA 0.224 55.094 54.840 0.051 0.000 0.847 41 L CB 0.175 42.260 42.059 0.043 0.000 1.131 41 L HN 0.405 nan 8.230 nan 0.000 0.484 42 A N -1.082 121.787 122.820 0.081 0.000 2.608 42 A HA 0.564 4.884 4.320 -0.001 0.000 0.292 42 A C -2.167 175.536 177.584 0.199 0.000 1.066 42 A CA -0.280 51.830 52.037 0.120 0.000 0.676 42 A CB 1.141 20.206 19.000 0.108 0.000 1.277 42 A HN 0.114 nan 8.150 nan 0.000 0.413 43 Y N 1.507 121.833 120.300 0.043 0.000 2.287 43 Y HA 0.516 5.066 4.550 -0.001 0.000 0.325 43 Y C -1.005 174.925 175.900 0.050 0.000 1.139 43 Y CA -0.634 57.492 58.100 0.044 0.000 1.167 43 Y CB 1.397 39.868 38.460 0.019 0.000 1.158 43 Y HN 0.876 nan 8.280 nan 0.000 0.434 44 N N 5.379 124.207 118.700 0.214 0.000 2.430 44 N HA 0.530 5.269 4.740 -0.001 0.000 0.290 44 N C -0.720 174.841 175.510 0.086 0.000 1.063 44 N CA -0.203 52.888 53.050 0.068 0.000 0.883 44 N CB 1.359 39.930 38.487 0.139 0.000 1.465 44 N HN 0.869 nan 8.380 nan 0.000 0.493 45 R N 0.467 120.917 120.500 -0.082 0.000 3.910 45 R HA -0.235 4.105 4.340 -0.001 0.000 0.415 45 R C 0.484 176.684 176.300 -0.167 0.000 0.241 45 R CA 1.816 57.851 56.100 -0.108 0.000 1.327 45 R CB -0.991 29.312 30.300 0.005 0.000 1.012 45 R HN 0.814 nan 8.270 nan 0.000 0.557 46 E N 1.762 121.764 120.200 -0.329 0.000 2.502 46 E HA -0.070 4.280 4.350 -0.001 0.000 0.194 46 E C -0.124 176.351 176.600 -0.209 0.000 1.062 46 E CA 1.007 57.224 56.400 -0.305 0.000 0.867 46 E CB 0.055 29.480 29.700 -0.457 0.000 0.888 46 E HN 0.533 nan 8.360 nan 0.000 0.510 47 Y N 1.926 122.347 120.300 0.202 0.000 2.594 47 Y HA 0.330 4.880 4.550 -0.001 0.000 0.342 47 Y C 0.300 176.336 175.900 0.226 0.000 1.010 47 Y CA -0.698 57.500 58.100 0.163 0.000 1.270 47 Y CB 0.776 39.310 38.460 0.123 0.000 1.125 47 Y HN -0.198 nan 8.280 nan 0.000 0.513 48 K N 2.170 122.677 120.400 0.180 0.000 2.235 48 K HA 0.553 4.872 4.320 -0.001 0.000 0.266 48 K C -0.862 175.728 176.600 -0.016 0.000 0.980 48 K CA -0.369 55.890 56.287 -0.046 0.000 0.849 48 K CB 0.846 32.998 32.500 -0.580 0.000 1.098 48 K HN 0.465 nan 8.250 nan 0.000 0.445 49 S N 2.434 118.143 115.700 0.016 0.000 2.519 49 S HA 0.503 4.973 4.470 -0.001 0.000 0.309 49 S C -1.324 173.273 174.600 -0.006 0.000 1.100 49 S CA -0.727 57.488 58.200 0.025 0.000 1.059 49 S CB 1.673 64.912 63.200 0.064 0.000 1.008 49 S HN 0.352 nan 8.310 nan 0.000 0.478 50 V N 2.860 122.758 119.914 -0.027 0.000 2.686 50 V HA 0.381 4.501 4.120 -0.001 0.000 0.306 50 V C -0.221 175.839 176.094 -0.056 0.000 1.065 50 V CA -0.834 61.441 62.300 -0.043 0.000 0.894 50 V CB 1.944 33.701 31.823 -0.110 0.000 1.004 50 V HN 0.885 nan 8.190 nan 0.000 0.424 51 E N 3.235 123.398 120.200 -0.062 0.000 2.180 51 E HA 0.289 4.638 4.350 -0.001 0.000 0.283 51 E C -0.935 175.468 176.600 -0.329 0.000 1.061 51 E CA -0.367 55.954 56.400 -0.133 0.000 0.861 51 E CB 0.757 30.419 29.700 -0.063 0.000 1.056 51 E HN 0.772 nan 8.360 nan 0.000 0.407 52 C N 4.337 123.382 119.300 -0.426 0.000 2.365 52 C HA 0.394 4.854 4.460 -0.001 0.000 0.351 52 C C -0.374 174.231 174.990 -0.643 0.000 1.240 52 C CA -0.549 58.120 59.018 -0.582 0.000 2.062 52 C CB -0.101 27.238 27.740 -0.669 0.000 2.387 52 C HN 0.769 nan 8.230 nan 0.000 0.537 53 H N 1.081 120.020 119.070 -0.219 0.000 2.539 53 H HA 0.528 5.083 4.556 -0.001 0.000 0.332 53 H C -1.218 174.135 175.328 0.041 0.000 1.031 53 H CA -0.346 55.631 56.048 -0.119 0.000 1.206 53 H CB 1.136 30.870 29.762 -0.046 0.000 1.446 53 H HN 0.678 nan 8.280 nan 0.000 0.496 54 Y N 2.154 122.472 120.300 0.030 0.000 2.399 54 Y HA 0.153 4.702 4.550 -0.001 0.000 0.327 54 Y C -0.443 175.557 175.900 0.166 0.000 1.111 54 Y CA -1.576 56.593 58.100 0.115 0.000 1.047 54 Y CB 1.017 39.605 38.460 0.213 0.000 1.259 54 Y HN 0.723 nan 8.280 nan 0.000 0.434 55 K N 4.201 124.402 120.400 -0.332 0.000 3.035 55 K HA -0.231 4.089 4.320 -0.001 0.000 0.262 55 K C 0.888 177.459 176.600 -0.048 0.000 1.024 55 K CA 1.121 57.260 56.287 -0.247 0.000 0.748 55 K CB -1.577 30.739 32.500 -0.307 0.000 1.247 55 K HN 1.453 nan 8.250 nan 0.000 0.482 56 G N -0.695 108.100 108.800 -0.009 0.000 2.168 56 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.263 56 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.263 56 G C -0.049 174.885 174.900 0.056 0.000 0.977 56 G CA 0.732 45.839 45.100 0.011 0.000 0.659 56 G HN 0.314 nan 8.290 nan 0.000 0.533 57 Q N -0.322 119.558 119.800 0.133 0.000 2.248 57 Q HA 0.660 4.999 4.340 -0.001 0.000 0.263 57 Q C -0.149 175.980 176.000 0.214 0.000 1.007 57 Q CA -0.607 55.325 55.803 0.214 0.000 0.877 57 Q CB 1.875 30.816 28.738 0.338 0.000 1.315 57 Q HN 0.399 nan 8.270 nan 0.000 0.454 58 K N 1.667 122.201 120.400 0.224 0.000 2.426 58 K HA 0.581 4.901 4.320 -0.001 0.000 0.254 58 K C -1.552 175.177 176.600 0.214 0.000 0.936 58 K CA -0.388 55.987 56.287 0.148 0.000 0.801 58 K CB 0.790 33.383 32.500 0.155 0.000 1.139 58 K HN 0.530 nan 8.250 nan 0.000 0.424 59 F N 1.814 121.825 119.950 0.102 0.000 2.665 59 F HA 0.422 4.949 4.527 -0.001 0.000 0.308 59 F C -1.266 174.550 175.800 0.026 0.000 1.112 59 F CA -1.373 56.656 58.000 0.048 0.000 0.972 59 F CB 0.697 39.719 39.000 0.036 0.000 1.295 59 F HN 0.155 nan 8.300 nan 0.000 0.440 60 L N 2.083 123.422 121.223 0.192 0.000 2.452 60 L HA 0.398 4.738 4.340 -0.001 0.000 0.267 60 L C -0.091 176.878 176.870 0.165 0.000 1.188 60 L CA -0.619 54.283 54.840 0.103 0.000 0.821 60 L CB 1.173 43.283 42.059 0.086 0.000 1.102 60 L HN 0.923 nan 8.230 nan 0.000 0.470 61 C N 3.486 122.829 119.300 0.072 0.000 2.345 61 C HA 0.764 5.223 4.460 -0.001 0.000 0.323 61 C C -0.295 174.712 174.990 0.028 0.000 1.276 61 C CA -0.295 58.761 59.018 0.063 0.000 1.543 61 C CB 0.644 28.392 27.740 0.013 0.000 2.211 61 C HN 0.552 nan 8.230 nan 0.000 0.493 62 V N 6.320 126.268 119.914 0.057 0.000 2.686 62 V HA 0.539 4.658 4.120 -0.001 0.000 0.306 62 V C 0.151 176.287 176.094 0.070 0.000 1.065 62 V CA -0.357 61.989 62.300 0.077 0.000 0.894 62 V CB 2.174 34.077 31.823 0.132 0.000 1.004 62 V HN 1.000 nan 8.190 nan 0.000 0.424 63 S N 1.889 117.608 115.700 0.032 0.000 2.610 63 S HA 0.452 4.922 4.470 -0.001 0.000 0.273 63 S C 0.373 175.042 174.600 0.114 0.000 1.274 63 S CA -0.111 58.063 58.200 -0.042 0.000 1.023 63 S CB 0.933 64.069 63.200 -0.106 0.000 0.962 63 S HN 1.088 nan 8.310 nan 0.000 0.523 64 H N -0.488 118.656 119.070 0.123 0.000 2.893 64 H HA 0.534 5.089 4.556 -0.001 0.000 0.270 64 H C 0.927 176.246 175.328 -0.015 0.000 1.095 64 H CA -0.413 55.713 56.048 0.129 0.000 1.186 64 H CB -0.523 29.244 29.762 0.008 0.000 1.562 64 H HN 1.197 nan 8.280 nan 0.000 0.536 65 G N 0.283 109.079 108.800 -0.006 0.000 2.829 65 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.628 65 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.628 65 G C -0.610 174.348 174.900 0.098 0.000 1.412 65 G CA -0.431 44.640 45.100 -0.048 0.000 0.864 65 G HN 0.468 nan 8.290 nan 0.000 0.544 66 V N 1.911 121.832 119.914 0.013 0.000 2.479 66 V HA 0.568 4.688 4.120 -0.001 0.000 0.281 66 V C 1.316 177.425 176.094 0.024 0.000 1.031 66 V CA 1.592 63.909 62.300 0.028 0.000 1.038 66 V CB 0.085 31.889 31.823 -0.032 0.000 0.981 66 V HN 2.691 nan 8.190 nan 0.000 0.478 67 G N 3.940 112.763 108.800 0.039 0.000 2.617 67 G HA2 -0.041 3.918 3.960 -0.001 0.000 0.686 67 G HA3 -0.041 3.918 3.960 -0.001 0.000 0.686 67 G C 0.453 175.340 174.900 -0.022 0.000 1.214 67 G CA -0.085 45.024 45.100 0.016 0.000 0.796 67 G HN 1.142 nan 8.290 nan 0.000 0.654 68 S N 0.231 115.925 115.700 -0.009 0.000 2.368 68 S HA 0.125 4.594 4.470 -0.001 0.000 0.224 68 S C 2.737 177.304 174.600 -0.055 0.000 1.029 68 S CA 2.067 60.253 58.200 -0.024 0.000 0.988 68 S CB -0.408 62.806 63.200 0.023 0.000 0.838 68 S HN 2.232 nan 8.310 nan 0.000 0.462 69 A N 2.015 124.816 122.820 -0.032 0.000 1.902 69 A HA 0.232 4.551 4.320 -0.001 0.000 0.217 69 A C 2.402 179.942 177.584 -0.072 0.000 1.181 69 A CA 1.552 53.565 52.037 -0.041 0.000 0.623 69 A CB -1.705 17.285 19.000 -0.016 0.000 0.818 69 A HN 0.644 nan 8.150 nan 0.000 0.443 70 G N -0.494 108.273 108.800 -0.056 0.000 2.408 70 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.217 70 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.217 70 G C 1.764 176.625 174.900 -0.065 0.000 1.150 70 G CA 1.525 46.611 45.100 -0.023 0.000 0.776 70 G HN 0.959 nan 8.290 nan 0.000 0.542 71 C N 0.118 119.279 119.300 -0.232 0.000 2.446 71 C HA 0.505 4.965 4.460 -0.001 0.000 0.279 71 C C 3.164 177.586 174.990 -0.947 0.000 1.366 71 C CA 0.708 59.336 59.018 -0.651 0.000 1.763 71 C CB -0.912 26.293 27.740 -0.893 0.000 1.929 71 C HN 0.475 nan 8.230 nan 0.000 0.509 72 A N 1.279 123.827 122.820 -0.452 0.000 1.933 72 A HA -0.009 4.311 4.320 -0.001 0.000 0.218 72 A C 2.436 179.890 177.584 -0.216 0.000 1.175 72 A CA 2.190 54.087 52.037 -0.233 0.000 0.628 72 A CB -0.913 18.038 19.000 -0.082 0.000 0.814 72 A HN 0.522 nan 8.150 nan 0.000 0.444 73 V N -0.888 118.868 119.914 -0.263 0.000 2.343 73 V HA -0.323 3.796 4.120 -0.001 0.000 0.247 73 V C 2.727 178.614 176.094 -0.345 0.000 1.051 73 V CA 1.991 64.100 62.300 -0.317 0.000 1.036 73 V CB -1.059 30.462 31.823 -0.504 0.000 0.654 73 V HN 0.842 nan 8.190 nan 0.000 0.451 74 C N -0.028 119.014 119.300 -0.431 0.000 2.436 74 C HA -0.205 4.255 4.460 -0.001 0.000 0.277 74 C C 2.587 177.551 174.990 -0.042 0.000 1.241 74 C CA 1.280 60.095 59.018 -0.339 0.000 1.721 74 C CB -1.289 26.316 27.740 -0.224 0.000 2.043 74 C HN 0.584 nan 8.230 nan 0.000 0.472 75 F N 0.735 120.656 119.950 -0.048 0.000 2.171 75 F HA -0.097 4.430 4.527 -0.001 0.000 0.300 75 F C 2.755 178.532 175.800 -0.039 0.000 1.090 75 F CA 1.142 59.123 58.000 -0.033 0.000 1.293 75 F CB -0.454 38.523 39.000 -0.037 0.000 1.013 75 F HN 0.277 nan 8.300 nan 0.000 0.486 76 E N 0.884 121.153 120.200 0.116 0.000 2.051 76 E HA -0.191 4.158 4.350 -0.001 0.000 0.192 76 E C 1.958 178.576 176.600 0.030 0.000 0.991 76 E CA 1.188 57.617 56.400 0.049 0.000 0.799 76 E CB -0.442 29.261 29.700 0.005 0.000 0.748 76 E HN 0.556 nan 8.360 nan 0.000 0.449 77 E N 0.583 120.785 120.200 0.004 0.000 2.085 77 E HA -0.149 4.201 4.350 -0.001 0.000 0.194 77 E C 2.362 178.977 176.600 0.025 0.000 0.994 77 E CA 0.694 57.096 56.400 0.004 0.000 0.801 77 E CB -0.116 29.567 29.700 -0.028 0.000 0.743 77 E HN 0.188 nan 8.360 nan 0.000 0.453 78 L N 0.165 121.419 121.223 0.052 0.000 2.005 78 L HA -0.203 4.137 4.340 -0.001 0.000 0.207 78 L C 2.624 179.518 176.870 0.040 0.000 1.072 78 L CA 0.881 55.757 54.840 0.059 0.000 0.744 78 L CB -0.371 41.749 42.059 0.101 0.000 0.895 78 L HN 0.285 nan 8.230 nan 0.000 0.433 79 C N -0.658 118.671 119.300 0.048 0.000 2.432 79 C HA -0.115 4.345 4.460 -0.001 0.000 0.280 79 C C 2.612 177.615 174.990 0.021 0.000 1.353 79 C CA 0.461 59.495 59.018 0.027 0.000 1.766 79 C CB -0.779 26.979 27.740 0.030 0.000 1.924 79 C HN 0.520 nan 8.230 nan 0.000 0.509 80 Q N 0.316 120.129 119.800 0.023 0.000 2.403 80 Q HA 0.077 4.417 4.340 -0.001 0.000 0.203 80 Q C 0.501 176.511 176.000 0.017 0.000 0.932 80 Q CA 0.514 56.327 55.803 0.017 0.000 0.945 80 Q CB 0.047 28.794 28.738 0.015 0.000 1.045 80 Q HN 0.703 nan 8.270 nan 0.000 0.511 81 N N -0.907 117.804 118.700 0.018 0.000 2.365 81 N HA 0.151 4.890 4.740 -0.001 0.000 0.257 81 N C 0.337 175.857 175.510 0.016 0.000 1.287 81 N CA 0.628 53.688 53.050 0.018 0.000 0.882 81 N CB 1.945 40.442 38.487 0.018 0.000 1.250 81 N HN 0.287 nan 8.380 nan 0.000 0.507 82 G N 0.219 109.027 108.800 0.012 0.000 2.296 82 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.188 82 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.188 82 G C 0.248 175.132 174.900 -0.026 0.000 1.000 82 G CA -0.112 44.990 45.100 0.004 0.000 0.672 82 G HN 0.487 nan 8.290 nan 0.000 0.483 83 A N 0.434 123.240 122.820 -0.023 0.000 2.511 83 A HA 0.606 4.925 4.320 -0.001 0.000 0.242 83 A C 1.275 178.811 177.584 -0.079 0.000 1.069 83 A CA 1.061 53.067 52.037 -0.052 0.000 0.763 83 A CB 0.419 19.408 19.000 -0.019 0.000 1.001 83 A HN 0.193 nan 8.150 nan 0.000 0.498 84 K N 0.910 121.219 120.400 -0.152 0.000 2.436 84 K HA 0.255 4.574 4.320 -0.001 0.000 0.198 84 K C -0.563 175.976 176.600 -0.102 0.000 1.174 84 K CA 0.581 56.781 56.287 -0.146 0.000 0.951 84 K CB 0.849 33.163 32.500 -0.311 0.000 1.040 84 K HN 0.458 nan 8.250 nan 0.000 0.536 85 V N 2.598 122.437 119.914 -0.125 0.000 2.623 85 V HA 0.465 4.584 4.120 -0.001 0.000 0.304 85 V C -0.788 175.248 176.094 -0.096 0.000 1.054 85 V CA -0.737 61.509 62.300 -0.091 0.000 0.882 85 V CB 2.310 34.081 31.823 -0.086 0.000 1.002 85 V HN 0.009 nan 8.190 nan 0.000 0.424 86 I N 5.654 126.162 120.570 -0.103 0.000 2.447 86 I HA 0.522 4.691 4.170 -0.001 0.000 0.287 86 I C -0.783 175.259 176.117 -0.125 0.000 1.023 86 I CA -0.365 60.863 61.300 -0.120 0.000 1.083 86 I CB 2.033 39.925 38.000 -0.180 0.000 1.245 86 I HN 0.434 nan 8.210 nan 0.000 0.434 87 I N 5.995 126.506 120.570 -0.098 0.000 2.354 87 I HA 0.392 4.561 4.170 -0.001 0.000 0.292 87 I C 0.191 176.282 176.117 -0.043 0.000 0.989 87 I CA -0.594 60.658 61.300 -0.081 0.000 1.188 87 I CB 1.557 39.502 38.000 -0.092 0.000 1.342 87 I HN 0.537 nan 8.210 nan 0.000 0.457 88 R N 5.670 126.153 120.500 -0.027 0.000 2.254 88 R HA 0.678 5.017 4.340 -0.001 0.000 0.318 88 R C -0.831 175.496 176.300 0.045 0.000 1.031 88 R CA -0.358 55.775 56.100 0.054 0.000 0.905 88 R CB 1.089 31.438 30.300 0.082 0.000 1.050 88 R HN 0.744 nan 8.270 nan 0.000 0.456 89 A N 3.547 126.397 122.820 0.050 0.000 2.285 89 A HA 0.647 4.967 4.320 -0.001 0.000 0.310 89 A C -0.404 177.203 177.584 0.038 0.000 1.266 89 A CA -0.334 51.717 52.037 0.023 0.000 0.832 89 A CB 1.415 20.409 19.000 -0.009 0.000 1.163 89 A HN 0.898 nan 8.150 nan 0.000 0.499 90 G N 0.470 109.299 108.800 0.049 0.000 3.022 90 G HA2 0.698 4.657 3.960 -0.001 0.000 0.284 90 G HA3 0.698 4.657 3.960 -0.001 0.000 0.284 90 G C -0.286 174.641 174.900 0.044 0.000 1.375 90 G CA 0.130 45.267 45.100 0.063 0.000 0.902 90 G HN 1.389 nan 8.290 nan 0.000 0.538 91 S N -2.319 113.416 115.700 0.058 0.000 2.648 91 S HA 0.807 5.276 4.470 -0.001 0.000 0.305 91 S C -0.121 174.530 174.600 0.085 0.000 1.094 91 S CA -0.160 58.073 58.200 0.055 0.000 0.983 91 S CB 1.128 64.355 63.200 0.045 0.000 1.101 91 S HN 2.022 nan 8.310 nan 0.000 0.514 92 C N -0.859 118.490 119.300 0.082 0.000 3.321 92 C HA 0.954 5.414 4.460 -0.001 0.000 0.329 92 C C 0.280 175.323 174.990 0.089 0.000 1.394 92 C CA -0.319 58.749 59.018 0.084 0.000 1.291 92 C CB 0.711 28.477 27.740 0.045 0.000 1.606 92 C HN 1.282 nan 8.230 nan 0.000 0.463 93 G N 0.460 109.296 108.800 0.061 0.000 2.434 93 G HA2 0.590 4.549 3.960 -0.001 0.000 0.330 93 G HA3 0.590 4.549 3.960 -0.001 0.000 0.330 93 G C -0.498 174.361 174.900 -0.067 0.000 1.155 93 G CA -0.063 45.050 45.100 0.022 0.000 0.917 93 G HN 1.426 nan 8.290 nan 0.000 0.493 94 S N 0.185 115.835 115.700 -0.083 0.000 2.545 94 S HA 0.248 4.717 4.470 -0.001 0.000 0.275 94 S C 1.083 175.593 174.600 -0.151 0.000 1.299 94 S CA -0.742 57.394 58.200 -0.106 0.000 1.048 94 S CB 0.508 63.654 63.200 -0.090 0.000 0.938 94 S HN 0.407 nan 8.310 nan 0.000 0.496 95 L N 3.538 124.706 121.223 -0.093 0.000 2.607 95 L HA 0.285 4.625 4.340 -0.001 0.000 0.228 95 L C 0.360 177.323 176.870 0.153 0.000 1.123 95 L CA 0.094 54.947 54.840 0.021 0.000 0.890 95 L CB 0.020 42.105 42.059 0.043 0.000 1.103 95 L HN 0.574 nan 8.230 nan 0.000 0.468 96 Q N 0.237 120.060 119.800 0.037 0.000 3.075 96 Q HA 0.225 4.564 4.340 -0.001 0.000 0.318 96 Q C -1.884 174.107 176.000 -0.016 0.000 0.907 96 Q CA -1.456 54.356 55.803 0.016 0.000 0.882 96 Q CB 1.096 29.809 28.738 -0.042 0.000 1.386 96 Q HN 0.065 nan 8.270 nan 0.000 0.408 97 P HA -0.135 nan 4.420 nan 0.000 0.222 97 P C 0.342 177.645 177.300 0.005 0.000 1.147 97 P CA 0.966 64.080 63.100 0.024 0.000 0.790 97 P CB 0.565 32.313 31.700 0.080 0.000 0.780 98 D N -0.883 119.520 120.400 0.006 0.000 2.269 98 D HA -0.052 4.588 4.640 -0.001 0.000 0.208 98 D C 1.761 178.063 176.300 0.003 0.000 0.963 98 D CA 0.671 54.676 54.000 0.008 0.000 0.864 98 D CB -0.081 40.727 40.800 0.012 0.000 0.936 98 D HN 0.185 nan 8.370 nan 0.000 0.505 99 L N -0.470 120.731 121.223 -0.037 0.000 2.515 99 L HA 0.307 4.647 4.340 -0.001 0.000 0.202 99 L C 0.211 176.948 176.870 -0.222 0.000 1.056 99 L CA 0.552 55.358 54.840 -0.055 0.000 0.847 99 L CB 0.532 42.556 42.059 -0.058 0.000 1.131 99 L HN -0.240 nan 8.230 nan 0.000 0.484 100 I N 1.811 122.169 120.570 -0.353 0.000 2.362 100 I HA 0.322 4.491 4.170 -0.001 0.000 0.289 100 I C -0.491 175.494 176.117 -0.220 0.000 0.994 100 I CA -0.655 60.313 61.300 -0.553 0.000 1.158 100 I CB 1.135 38.738 38.000 -0.661 0.000 1.315 100 I HN -0.005 nan 8.210 nan 0.000 0.451 101 K N 5.170 125.498 120.400 -0.121 0.000 2.295 101 K HA 0.469 4.789 4.320 -0.001 0.000 0.239 101 K C -0.306 176.286 176.600 -0.013 0.000 0.991 101 K CA -1.139 55.130 56.287 -0.029 0.000 0.845 101 K CB 1.585 34.097 32.500 0.020 0.000 1.197 101 K HN 0.501 nan 8.250 nan 0.000 0.441 102 R N 0.130 120.630 120.500 -0.001 0.000 2.494 102 R HA -0.023 4.316 4.340 -0.001 0.000 0.291 102 R C 0.730 177.022 176.300 -0.012 0.000 0.953 102 R CA 1.933 58.026 56.100 -0.010 0.000 1.098 102 R CB -0.478 29.814 30.300 -0.013 0.000 0.911 102 R HN 0.908 nan 8.270 nan 0.000 0.407 103 G N 3.052 111.834 108.800 -0.030 0.000 2.234 103 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.235 103 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.235 103 G C -0.259 174.632 174.900 -0.016 0.000 0.997 103 G CA 0.171 45.243 45.100 -0.047 0.000 0.623 103 G HN 0.670 nan 8.290 nan 0.000 0.514 104 D N 0.508 120.932 120.400 0.040 0.000 2.382 104 D HA 0.507 5.147 4.640 -0.001 0.000 0.240 104 D C 0.885 177.248 176.300 0.106 0.000 1.146 104 D CA 0.293 54.369 54.000 0.126 0.000 0.897 104 D CB 0.892 41.825 40.800 0.222 0.000 1.197 104 D HN 0.382 nan 8.370 nan 0.000 0.432 105 I N 0.686 121.347 120.570 0.151 0.000 2.441 105 I HA 0.257 4.426 4.170 -0.001 0.000 0.295 105 I C -0.313 175.908 176.117 0.174 0.000 0.994 105 I CA -0.696 60.666 61.300 0.104 0.000 1.144 105 I CB 1.843 39.867 38.000 0.039 0.000 1.314 105 I HN 0.192 nan 8.210 nan 0.000 0.445 106 C N 7.594 126.967 119.300 0.122 0.000 2.396 106 C HA 0.604 5.063 4.460 -0.001 0.000 0.321 106 C C -0.319 174.719 174.990 0.078 0.000 1.233 106 C CA -0.522 58.581 59.018 0.141 0.000 1.440 106 C CB 0.179 27.992 27.740 0.122 0.000 2.110 106 C HN 0.660 nan 8.230 nan 0.000 0.473 107 I N 5.542 126.150 120.570 0.063 0.000 2.312 107 I HA 0.345 4.514 4.170 -0.001 0.000 0.290 107 I C -0.114 176.097 176.117 0.156 0.000 1.008 107 I CA -0.001 61.316 61.300 0.028 0.000 1.226 107 I CB 0.814 38.740 38.000 -0.124 0.000 1.371 107 I HN 0.571 nan 8.210 nan 0.000 0.468 108 C N 5.446 124.849 119.300 0.171 0.000 2.322 108 C HA 0.240 4.700 4.460 -0.001 0.000 0.324 108 C C 1.514 176.620 174.990 0.194 0.000 1.284 108 C CA -0.785 58.339 59.018 0.176 0.000 1.606 108 C CB 0.707 28.496 27.740 0.082 0.000 2.251 108 C HN 0.819 nan 8.230 nan 0.000 0.502 109 N N 1.636 120.389 118.700 0.089 0.000 2.373 109 N HA 0.171 4.911 4.740 -0.001 0.000 0.181 109 N C -0.003 175.440 175.510 -0.112 0.000 1.082 109 N CA 0.406 53.363 53.050 -0.156 0.000 0.885 109 N CB 0.427 38.496 38.487 -0.696 0.000 0.977 109 N HN 0.763 nan 8.380 nan 0.000 0.462 110 A N -0.817 121.965 122.820 -0.062 0.000 2.610 110 A HA 0.833 5.152 4.320 -0.001 0.000 0.291 110 A C -1.726 175.828 177.584 -0.050 0.000 1.086 110 A CA -0.263 51.734 52.037 -0.066 0.000 0.677 110 A CB 1.118 20.069 19.000 -0.082 0.000 1.278 110 A HN 0.473 nan 8.150 nan 0.000 0.414 111 A N -0.333 122.452 122.820 -0.059 0.000 2.587 111 A HA 0.718 5.037 4.320 -0.001 0.000 0.293 111 A C -1.149 176.378 177.584 -0.095 0.000 1.087 111 A CA -0.443 51.552 52.037 -0.069 0.000 0.692 111 A CB 1.073 20.046 19.000 -0.044 0.000 1.291 111 A HN 1.614 nan 8.150 nan 0.000 0.407 112 V N 1.660 121.479 119.914 -0.157 0.000 2.461 112 V HA 0.246 4.365 4.120 -0.001 0.000 0.275 112 V C 0.729 176.765 176.094 -0.096 0.000 1.047 112 V CA -0.207 61.965 62.300 -0.214 0.000 0.955 112 V CB 0.949 32.444 31.823 -0.547 0.000 0.988 112 V HN 0.810 nan 8.190 nan 0.000 0.471 113 R N 3.076 123.573 120.500 -0.006 0.000 4.556 113 R HA 0.102 4.442 4.340 -0.001 0.000 0.197 113 R C 0.562 176.985 176.300 0.206 0.000 1.791 113 R CA -0.011 56.142 56.100 0.088 0.000 1.526 113 R CB -0.135 30.195 30.300 0.051 0.000 1.410 113 R HN 0.706 nan 8.270 nan 0.000 0.826 114 E N 2.391 122.653 120.200 0.103 0.000 2.452 114 E HA -0.044 4.305 4.350 -0.001 0.000 0.293 114 E C -0.362 176.302 176.600 0.106 0.000 1.535 114 E CA -0.255 56.214 56.400 0.114 0.000 1.816 114 E CB -0.005 29.753 29.700 0.097 0.000 1.494 114 E HN 0.388 nan 8.360 nan 0.000 0.464 115 D N -0.976 119.518 120.400 0.157 0.000 2.666 115 D HA 0.179 4.819 4.640 -0.001 0.000 0.252 115 D C 0.721 177.119 176.300 0.163 0.000 1.143 115 D CA -0.684 53.397 54.000 0.134 0.000 1.096 115 D CB 0.869 41.740 40.800 0.117 0.000 1.260 115 D HN -0.007 nan 8.370 nan 0.000 0.633 116 R N -0.702 119.876 120.500 0.131 0.000 2.194 116 R HA 0.187 4.527 4.340 -0.001 0.000 0.194 116 R C 1.914 178.308 176.300 0.156 0.000 0.985 116 R CA 0.722 56.899 56.100 0.129 0.000 1.104 116 R CB -0.920 29.412 30.300 0.054 0.000 1.092 116 R HN 0.288 nan 8.270 nan 0.000 0.555 117 V N 1.135 121.105 119.914 0.093 0.000 2.392 117 V HA -0.243 3.877 4.120 -0.001 0.000 0.249 117 V C 1.891 178.009 176.094 0.040 0.000 1.059 117 V CA 2.701 65.033 62.300 0.052 0.000 1.051 117 V CB -0.494 31.341 31.823 0.021 0.000 0.658 117 V HN 0.656 nan 8.190 nan 0.000 0.455 118 S N -1.046 114.677 115.700 0.038 0.000 2.382 118 S HA -0.279 4.191 4.470 -0.001 0.000 0.228 118 S C 1.905 176.426 174.600 -0.132 0.000 1.027 118 S CA 1.690 59.854 58.200 -0.060 0.000 0.991 118 S CB -0.895 62.246 63.200 -0.098 0.000 0.823 118 S HN 0.820 nan 8.310 nan 0.000 0.469 119 H N 1.224 120.296 119.070 0.004 0.000 2.462 119 H HA 0.189 4.744 4.556 -0.001 0.000 0.292 119 H C 1.878 177.188 175.328 -0.030 0.000 1.049 119 H CA 1.261 57.309 56.048 0.000 0.000 1.334 119 H CB -0.125 29.653 29.762 0.026 0.000 1.404 119 H HN 0.423 nan 8.280 nan 0.000 0.544 120 L N 0.419 121.686 121.223 0.074 0.000 2.478 120 L HA -0.041 4.298 4.340 -0.001 0.000 0.223 120 L C 1.944 178.787 176.870 -0.046 0.000 1.140 120 L CA 0.361 55.210 54.840 0.014 0.000 0.842 120 L CB 0.030 42.101 42.059 0.020 0.000 0.953 120 L HN 0.169 nan 8.230 nan 0.000 0.452 121 L N -1.268 119.907 121.223 -0.080 0.000 2.388 121 L HA 0.277 4.616 4.340 -0.001 0.000 0.209 121 L C 0.104 176.836 176.870 -0.231 0.000 1.061 121 L CA 0.145 54.907 54.840 -0.130 0.000 0.834 121 L CB 0.800 42.793 42.059 -0.110 0.000 1.029 121 L HN 0.087 nan 8.230 nan 0.000 0.473 122 I N -2.134 118.274 120.570 -0.269 0.000 2.908 122 I HA 0.289 4.458 4.170 -0.001 0.000 0.300 122 I C -0.576 175.367 176.117 -0.290 0.000 1.385 122 I CA -0.603 60.452 61.300 -0.408 0.000 1.004 122 I CB 1.542 39.217 38.000 -0.543 0.000 1.309 122 I HN -0.040 nan 8.210 nan 0.000 0.449 123 H N 4.726 123.763 119.070 -0.054 0.000 3.038 123 H HA 0.091 4.646 4.556 -0.001 0.000 0.338 123 H C 1.236 176.601 175.328 0.061 0.000 1.041 123 H CA 0.930 56.998 56.048 0.033 0.000 1.394 123 H CB 0.416 30.209 29.762 0.051 0.000 1.357 123 H HN 0.889 nan 8.280 nan 0.000 0.600 124 G N 2.697 111.649 108.800 0.254 0.000 2.507 124 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.221 124 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.221 124 G C 1.123 176.132 174.900 0.182 0.000 1.119 124 G CA 0.835 46.073 45.100 0.231 0.000 0.751 124 G HN 0.565 nan 8.290 nan 0.000 0.574 125 D N -0.552 119.963 120.400 0.191 0.000 2.263 125 D HA -0.030 4.609 4.640 -0.001 0.000 0.208 125 D C 0.745 177.136 176.300 0.150 0.000 0.971 125 D CA 0.048 54.136 54.000 0.146 0.000 0.867 125 D CB -0.148 40.725 40.800 0.122 0.000 0.929 125 D HN 0.290 nan 8.370 nan 0.000 0.492 126 F N 2.491 122.459 119.950 0.029 0.000 2.484 126 F HA 0.187 4.714 4.527 -0.001 0.000 0.360 126 F C -1.855 173.931 175.800 -0.024 0.000 1.101 126 F CA -2.026 55.976 58.000 0.003 0.000 1.251 126 F CB 0.601 39.599 39.000 -0.005 0.000 1.132 126 F HN -0.175 nan 8.300 nan 0.000 0.570 127 P HA 0.233 nan 4.420 nan 0.000 0.284 127 P C -1.585 175.625 177.300 -0.149 0.000 1.253 127 P CA -0.498 62.462 63.100 -0.233 0.000 0.800 127 P CB 1.281 32.804 31.700 -0.295 0.000 0.961 128 A N 3.202 125.987 122.820 -0.058 0.000 2.343 128 A HA 0.475 4.795 4.320 -0.001 0.000 0.305 128 A C -0.276 177.270 177.584 -0.063 0.000 1.308 128 A CA -0.392 51.627 52.037 -0.030 0.000 0.949 128 A CB -0.235 18.754 19.000 -0.018 0.000 1.148 128 A HN 0.466 nan 8.150 nan 0.000 0.545 129 V N 3.017 122.891 119.914 -0.066 0.000 2.808 129 V HA 0.787 4.907 4.120 -0.001 0.000 0.308 129 V C 0.503 176.564 176.094 -0.055 0.000 1.099 129 V CA 0.226 62.477 62.300 -0.080 0.000 0.920 129 V CB 2.065 33.819 31.823 -0.115 0.000 1.014 129 V HN 1.164 nan 8.190 nan 0.000 0.425 130 G N 2.922 111.689 108.800 -0.055 0.000 2.528 130 G HA2 0.406 4.366 3.960 -0.001 0.000 0.289 130 G HA3 0.406 4.366 3.960 -0.001 0.000 0.289 130 G C -0.685 174.208 174.900 -0.012 0.000 1.192 130 G CA -0.416 44.666 45.100 -0.031 0.000 0.921 130 G HN 0.895 nan 8.290 nan 0.000 0.512 131 D N -0.731 119.675 120.400 0.010 0.000 2.390 131 D HA 0.081 4.721 4.640 -0.001 0.000 0.249 131 D C 1.117 177.464 176.300 0.077 0.000 1.144 131 D CA -0.387 53.639 54.000 0.045 0.000 0.880 131 D CB 0.481 41.301 40.800 0.033 0.000 1.182 131 D HN 0.147 nan 8.370 nan 0.000 0.451 132 F N 3.482 123.435 119.950 0.005 0.000 2.091 132 F HA -0.213 4.313 4.527 -0.001 0.000 0.299 132 F C 1.586 177.445 175.800 0.098 0.000 1.103 132 F CA 1.734 59.759 58.000 0.041 0.000 1.228 132 F CB -0.143 38.866 39.000 0.015 0.000 0.984 132 F HN 0.448 nan 8.300 nan 0.000 0.477 133 D N 0.006 120.392 120.400 -0.023 0.000 2.123 133 D HA -0.175 4.464 4.640 -0.001 0.000 0.196 133 D C 2.490 178.685 176.300 -0.175 0.000 0.992 133 D CA 1.727 55.653 54.000 -0.122 0.000 0.833 133 D CB -0.546 40.274 40.800 0.034 0.000 0.954 133 D HN 0.251 nan 8.370 nan 0.000 0.455 134 V N 0.123 119.983 119.914 -0.089 0.000 2.307 134 V HA -0.255 3.864 4.120 -0.001 0.000 0.245 134 V C 2.083 178.122 176.094 -0.091 0.000 1.045 134 V CA 1.427 63.681 62.300 -0.076 0.000 1.024 134 V CB -0.690 31.110 31.823 -0.039 0.000 0.651 134 V HN 0.210 nan 8.190 nan 0.000 0.449 135 Y N 1.528 121.696 120.300 -0.221 0.000 2.114 135 Y HA -0.334 4.215 4.550 -0.001 0.000 0.282 135 Y C 2.392 178.110 175.900 -0.303 0.000 1.165 135 Y CA 2.408 60.373 58.100 -0.224 0.000 1.148 135 Y CB -0.425 37.919 38.460 -0.193 0.000 0.972 135 Y HN 0.396 nan 8.280 nan 0.000 0.504 136 D N -1.282 118.855 120.400 -0.438 0.000 2.144 136 D HA -0.153 4.487 4.640 -0.001 0.000 0.199 136 D C 2.006 178.123 176.300 -0.305 0.000 0.984 136 D CA 2.001 55.702 54.000 -0.500 0.000 0.834 136 D CB -0.214 40.094 40.800 -0.819 0.000 0.955 136 D HN 0.409 nan 8.370 nan 0.000 0.465 137 T N 0.011 114.419 114.554 -0.243 0.000 2.777 137 T HA -0.053 4.296 4.350 -0.001 0.000 0.266 137 T C 2.077 176.682 174.700 -0.158 0.000 1.040 137 T CA 0.649 62.654 62.100 -0.157 0.000 1.141 137 T CB -0.234 68.563 68.868 -0.118 0.000 0.868 137 T HN 0.132 nan 8.240 nan 0.000 0.444 138 L N 1.198 122.308 121.223 -0.189 0.000 2.017 138 L HA -0.139 4.200 4.340 -0.001 0.000 0.208 138 L C 2.672 179.418 176.870 -0.207 0.000 1.073 138 L CA 1.080 55.812 54.840 -0.180 0.000 0.745 138 L CB -0.617 41.333 42.059 -0.182 0.000 0.894 138 L HN 0.209 nan 8.230 nan 0.000 0.432 139 N N 0.306 118.821 118.700 -0.308 0.000 2.069 139 N HA -0.199 4.541 4.740 -0.001 0.000 0.191 139 N C 1.770 177.178 175.510 -0.170 0.000 1.031 139 N CA 1.394 54.278 53.050 -0.277 0.000 0.852 139 N CB -0.184 38.079 38.487 -0.373 0.000 1.018 139 N HN 0.366 nan 8.380 nan 0.000 0.423 140 K N 0.232 120.542 120.400 -0.149 0.000 2.057 140 K HA -0.014 4.305 4.320 -0.001 0.000 0.207 140 K C 2.280 178.838 176.600 -0.071 0.000 1.049 140 K CA 0.977 57.208 56.287 -0.093 0.000 0.931 140 K CB -0.142 32.312 32.500 -0.077 0.000 0.714 140 K HN 0.205 nan 8.250 nan 0.000 0.440 141 C N 0.589 119.844 119.300 -0.075 0.000 2.440 141 C HA -0.056 4.403 4.460 -0.001 0.000 0.278 141 C C 2.909 177.871 174.990 -0.046 0.000 1.295 141 C CA 0.728 59.717 59.018 -0.048 0.000 1.738 141 C CB -0.870 26.845 27.740 -0.043 0.000 1.987 141 C HN 0.538 nan 8.230 nan 0.000 0.492 142 A N 0.281 123.060 122.820 -0.068 0.000 1.877 142 A HA -0.272 4.048 4.320 -0.001 0.000 0.216 142 A C 2.077 179.629 177.584 -0.053 0.000 1.186 142 A CA 2.244 54.244 52.037 -0.062 0.000 0.620 142 A CB -0.762 18.186 19.000 -0.086 0.000 0.822 142 A HN 0.609 nan 8.150 nan 0.000 0.443 143 Q N -0.219 119.544 119.800 -0.062 0.000 2.050 143 Q HA -0.191 4.149 4.340 -0.001 0.000 0.202 143 Q C 1.928 177.909 176.000 -0.032 0.000 0.980 143 Q CA 2.059 57.832 55.803 -0.049 0.000 0.840 143 Q CB -0.289 28.418 28.738 -0.052 0.000 0.898 143 Q HN 0.619 nan 8.270 nan 0.000 0.424 144 E N -0.109 120.074 120.200 -0.028 0.000 2.160 144 E HA -0.141 4.208 4.350 -0.001 0.000 0.195 144 E C 1.672 178.267 176.600 -0.009 0.000 0.991 144 E CA 1.012 57.402 56.400 -0.016 0.000 0.810 144 E CB -0.043 29.650 29.700 -0.013 0.000 0.742 144 E HN 0.455 nan 8.360 nan 0.000 0.466 145 L N 0.866 122.084 121.223 -0.009 0.000 2.591 145 L HA 0.050 4.390 4.340 -0.001 0.000 0.228 145 L C 0.046 176.914 176.870 -0.003 0.000 1.133 145 L CA -0.112 54.728 54.840 0.001 0.000 0.880 145 L CB -0.264 41.799 42.059 0.007 0.000 1.033 145 L HN 0.016 nan 8.230 nan 0.000 0.450 146 N N 0.257 118.949 118.700 -0.013 0.000 2.716 146 N HA -0.153 4.586 4.740 -0.001 0.000 0.250 146 N C -0.539 174.963 175.510 -0.015 0.000 1.033 146 N CA 0.422 53.462 53.050 -0.017 0.000 0.727 146 N CB -1.360 37.120 38.487 -0.011 0.000 0.950 146 N HN 0.067 nan 8.380 nan 0.000 0.541 147 V N 1.129 121.031 119.914 -0.021 0.000 2.350 147 V HA 0.308 4.427 4.120 -0.001 0.000 0.276 147 V C -1.748 174.316 176.094 -0.050 0.000 1.028 147 V CA -1.331 60.957 62.300 -0.020 0.000 0.860 147 V CB 1.596 33.411 31.823 -0.013 0.000 0.990 147 V HN -0.011 nan 8.190 nan 0.000 0.453 148 P HA 0.338 nan 4.420 nan 0.000 0.271 148 P C -0.717 176.494 177.300 -0.148 0.000 1.216 148 P CA 0.046 63.073 63.100 -0.123 0.000 0.771 148 P CB 0.986 32.609 31.700 -0.127 0.000 0.864 149 V N -0.113 119.671 119.914 -0.217 0.000 3.078 149 V HA 0.633 4.753 4.120 -0.001 0.000 0.311 149 V C -0.919 174.978 176.094 -0.329 0.000 1.138 149 V CA -1.022 61.172 62.300 -0.177 0.000 1.007 149 V CB 1.637 33.411 31.823 -0.082 0.000 1.045 149 V HN 0.183 nan 8.190 nan 0.000 0.432 150 F N 1.185 121.131 119.950 -0.006 0.000 2.403 150 F HA 0.649 5.175 4.527 -0.001 0.000 0.326 150 F C 0.540 176.350 175.800 0.017 0.000 1.081 150 F CA -0.211 57.795 58.000 0.011 0.000 1.041 150 F CB 1.475 40.486 39.000 0.019 0.000 1.234 150 F HN 0.644 nan 8.300 nan 0.000 0.503 151 N N -0.323 118.520 118.700 0.239 0.000 2.238 151 N HA 0.797 5.536 4.740 -0.001 0.000 0.302 151 N C -0.527 175.107 175.510 0.207 0.000 1.072 151 N CA -0.696 52.483 53.050 0.214 0.000 0.792 151 N CB 2.286 40.912 38.487 0.231 0.000 1.425 151 N HN 0.864 nan 8.380 nan 0.000 0.478 152 G N 0.135 109.045 108.800 0.184 0.000 2.317 152 G HA2 0.261 4.220 3.960 -0.001 0.000 0.293 152 G HA3 0.261 4.220 3.960 -0.001 0.000 0.293 152 G C -1.744 173.198 174.900 0.071 0.000 1.287 152 G CA -0.837 44.331 45.100 0.113 0.000 0.850 152 G HN 0.415 nan 8.290 nan 0.000 0.515 153 I N 1.098 121.687 120.570 0.031 0.000 2.396 153 I HA 0.482 4.651 4.170 -0.001 0.000 0.292 153 I C 0.692 176.800 176.117 -0.015 0.000 0.999 153 I CA -0.413 60.884 61.300 -0.005 0.000 1.310 153 I CB 1.805 39.789 38.000 -0.027 0.000 1.404 153 I HN 0.371 nan 8.210 nan 0.000 0.496 154 S N 4.764 120.448 115.700 -0.027 0.000 2.508 154 S HA 0.428 4.898 4.470 -0.001 0.000 0.284 154 S C -0.399 174.146 174.600 -0.092 0.000 1.192 154 S CA -0.678 57.499 58.200 -0.038 0.000 1.070 154 S CB 1.011 64.203 63.200 -0.013 0.000 1.004 154 S HN 0.303 nan 8.310 nan 0.000 0.493 155 V N 5.206 125.052 119.914 -0.112 0.000 2.427 155 V HA 0.226 4.345 4.120 -0.001 0.000 0.268 155 V C 0.195 176.238 176.094 -0.084 0.000 1.046 155 V CA -0.173 62.022 62.300 -0.174 0.000 0.970 155 V CB 0.918 32.640 31.823 -0.168 0.000 1.001 155 V HN 0.909 nan 8.190 nan 0.000 0.476 156 S N 4.069 119.727 115.700 -0.070 0.000 2.415 156 S HA 0.311 4.781 4.470 -0.001 0.000 0.313 156 S C 0.148 174.754 174.600 0.010 0.000 1.067 156 S CA -0.213 57.982 58.200 -0.009 0.000 1.099 156 S CB 0.896 64.101 63.200 0.008 0.000 0.991 156 S HN 0.769 nan 8.310 nan 0.000 0.491 157 S N 1.721 117.437 115.700 0.027 0.000 2.454 157 S HA 0.277 4.747 4.470 -0.001 0.000 0.306 157 S C 0.350 174.990 174.600 0.066 0.000 1.100 157 S CA -0.763 57.465 58.200 0.048 0.000 1.087 157 S CB 0.848 64.074 63.200 0.042 0.000 1.019 157 S HN 0.523 nan 8.310 nan 0.000 0.480 158 D N 2.884 123.326 120.400 0.069 0.000 2.350 158 D HA 0.025 4.665 4.640 -0.001 0.000 0.216 158 D C 0.374 176.727 176.300 0.088 0.000 0.968 158 D CA 0.879 54.923 54.000 0.072 0.000 0.894 158 D CB 0.015 40.852 40.800 0.061 0.000 0.909 158 D HN 0.508 nan 8.370 nan 0.000 0.520 159 M N 0.283 119.936 119.600 0.088 0.000 2.066 159 M HA 0.129 4.609 4.480 -0.001 0.000 0.340 159 M C -0.120 176.246 176.300 0.110 0.000 1.053 159 M CA -0.559 54.803 55.300 0.104 0.000 0.983 159 M CB 1.083 33.732 32.600 0.082 0.000 1.520 159 M HN -0.067 nan 8.290 nan 0.000 0.428 160 Y N 4.986 125.282 120.300 -0.007 0.000 2.301 160 Y HA 0.143 4.693 4.550 -0.001 0.000 0.295 160 Y C -0.673 175.180 175.900 -0.078 0.000 1.119 160 Y CA 1.051 59.097 58.100 -0.091 0.000 1.162 160 Y CB 0.532 38.838 38.460 -0.258 0.000 1.046 160 Y HN 0.586 nan 8.280 nan 0.000 0.538 161 Y N 3.242 123.726 120.300 0.307 0.000 2.491 161 Y HA 0.347 4.897 4.550 -0.001 0.000 0.334 161 Y C -2.023 173.949 175.900 0.120 0.000 0.969 161 Y CA -3.017 55.222 58.100 0.231 0.000 1.241 161 Y CB 0.250 38.839 38.460 0.216 0.000 1.105 161 Y HN 0.052 nan 8.280 nan 0.000 0.503 162 P HA 0.131 nan 4.420 nan 0.000 0.274 162 P C -0.780 176.589 177.300 0.116 0.000 1.246 162 P CA -0.353 62.814 63.100 0.112 0.000 0.795 162 P CB 1.214 32.940 31.700 0.043 0.000 1.006 163 N N 0.147 118.894 118.700 0.077 0.000 2.813 163 N HA 0.232 4.972 4.740 -0.001 0.000 0.320 163 N C -0.054 175.480 175.510 0.040 0.000 1.315 163 N CA -0.744 52.342 53.050 0.059 0.000 0.871 163 N CB 0.689 39.207 38.487 0.051 0.000 1.241 163 N HN 0.177 nan 8.380 nan 0.000 0.602 164 K N -0.468 119.950 120.400 0.030 0.000 2.446 164 K HA 0.406 4.726 4.320 -0.001 0.000 0.203 164 K C 0.585 177.193 176.600 0.014 0.000 1.027 164 K CA 0.001 56.301 56.287 0.021 0.000 1.166 164 K CB -0.102 32.409 32.500 0.018 0.000 0.869 164 K HN 0.468 nan 8.250 nan 0.000 0.504 165 I N 0.135 120.715 120.570 0.016 0.000 2.962 165 I HA 0.048 4.217 4.170 -0.001 0.000 0.246 165 I C 0.468 176.589 176.117 0.007 0.000 1.091 165 I CA 0.063 61.370 61.300 0.011 0.000 1.469 165 I CB 0.267 38.274 38.000 0.012 0.000 1.324 165 I HN -0.033 nan 8.210 nan 0.000 0.461 166 I N 3.164 123.740 120.570 0.010 0.000 2.315 166 I HA 0.290 4.459 4.170 -0.001 0.000 0.291 166 I C -2.241 173.880 176.117 0.006 0.000 1.006 166 I CA -2.457 58.847 61.300 0.006 0.000 1.265 166 I CB -0.221 37.784 38.000 0.010 0.000 1.387 166 I HN -0.102 nan 8.210 nan 0.000 0.475 167 P HA 0.077 nan 4.420 nan 0.000 0.268 167 P C 0.122 177.418 177.300 -0.007 0.000 1.204 167 P CA -0.098 62.997 63.100 -0.008 0.000 0.768 167 P CB 0.554 32.241 31.700 -0.022 0.000 0.842 168 S N 2.109 117.809 115.700 -0.000 0.000 2.558 168 S HA 0.013 4.482 4.470 -0.001 0.000 0.288 168 S C 1.081 175.674 174.600 -0.011 0.000 1.318 168 S CA -0.184 58.019 58.200 0.005 0.000 1.056 168 S CB 0.088 63.290 63.200 0.003 0.000 0.853 168 S HN 0.284 nan 8.310 nan 0.000 0.505 169 R N 3.481 123.975 120.500 -0.011 0.000 2.310 169 R HA 0.201 4.541 4.340 -0.001 0.000 0.202 169 R C 1.611 177.873 176.300 -0.063 0.000 0.933 169 R CA 0.085 56.111 56.100 -0.125 0.000 1.054 169 R CB -0.171 29.990 30.300 -0.231 0.000 0.985 169 R HN 0.640 nan 8.270 nan 0.000 0.489 170 L N 0.554 121.836 121.223 0.098 0.000 2.046 170 L HA -0.209 4.130 4.340 -0.001 0.000 0.208 170 L C 2.509 179.574 176.870 0.326 0.000 1.077 170 L CA 1.546 56.514 54.840 0.214 0.000 0.747 170 L CB -0.337 41.768 42.059 0.076 0.000 0.896 170 L HN 0.306 nan 8.230 nan 0.000 0.432 171 E N 0.228 120.565 120.200 0.227 0.000 2.077 171 E HA -0.249 4.100 4.350 -0.001 0.000 0.193 171 E C 1.657 178.238 176.600 -0.031 0.000 0.989 171 E CA 1.462 57.869 56.400 0.011 0.000 0.800 171 E CB 0.129 29.732 29.700 -0.162 0.000 0.746 171 E HN 0.393 nan 8.360 nan 0.000 0.452 172 D N -0.118 120.222 120.400 -0.100 0.000 2.116 172 D HA -0.206 4.434 4.640 -0.001 0.000 0.193 172 D C 1.741 177.984 176.300 -0.096 0.000 0.998 172 D CA 1.363 55.258 54.000 -0.175 0.000 0.836 172 D CB -0.562 40.023 40.800 -0.359 0.000 0.951 172 D HN 0.423 nan 8.370 nan 0.000 0.449 173 Y N 0.393 120.718 120.300 0.042 0.000 2.293 173 Y HA -0.137 4.412 4.550 -0.001 0.000 0.291 173 Y C 2.793 178.724 175.900 0.051 0.000 1.137 173 Y CA 0.760 58.884 58.100 0.041 0.000 1.202 173 Y CB -0.040 38.442 38.460 0.036 0.000 0.990 173 Y HN -0.084 nan 8.280 nan 0.000 0.537 174 S N 0.457 116.293 115.700 0.227 0.000 2.356 174 S HA -0.194 4.275 4.470 -0.001 0.000 0.223 174 S C 1.927 176.576 174.600 0.081 0.000 1.032 174 S CA 1.405 59.707 58.200 0.170 0.000 1.005 174 S CB -0.149 63.180 63.200 0.214 0.000 0.867 174 S HN 0.382 nan 8.310 nan 0.000 0.449 175 K N 0.806 121.229 120.400 0.038 0.000 2.147 175 K HA 0.015 4.335 4.320 -0.001 0.000 0.205 175 K C 2.028 178.648 176.600 0.034 0.000 1.049 175 K CA 1.172 57.464 56.287 0.009 0.000 0.936 175 K CB -0.296 32.188 32.500 -0.026 0.000 0.722 175 K HN 0.428 nan 8.250 nan 0.000 0.446 176 A N 1.290 124.152 122.820 0.070 0.000 2.235 176 A HA -0.049 4.270 4.320 -0.001 0.000 0.208 176 A C 0.057 177.691 177.584 0.083 0.000 1.172 176 A CA 0.300 52.390 52.037 0.089 0.000 0.786 176 A CB -0.204 18.891 19.000 0.157 0.000 0.804 176 A HN 0.414 nan 8.150 nan 0.000 0.479 177 N N -2.512 116.233 118.700 0.075 0.000 2.901 177 N HA -0.154 4.585 4.740 -0.001 0.000 0.248 177 N C 0.262 175.808 175.510 0.061 0.000 1.044 177 N CA 0.893 53.980 53.050 0.061 0.000 0.847 177 N CB -1.970 36.546 38.487 0.048 0.000 1.127 177 N HN 0.795 nan 8.380 nan 0.000 0.562 178 A N 0.216 123.082 122.820 0.076 0.000 2.511 178 A HA 0.590 4.909 4.320 -0.001 0.000 0.242 178 A C 1.480 179.087 177.584 0.038 0.000 1.069 178 A CA 0.739 52.803 52.037 0.045 0.000 0.763 178 A CB 0.426 19.446 19.000 0.033 0.000 1.001 178 A HN 0.422 nan 8.150 nan 0.000 0.498 179 A N 2.348 125.178 122.820 0.016 0.000 1.903 179 A HA 0.404 4.724 4.320 -0.001 0.000 0.213 179 A C 1.038 178.602 177.584 -0.033 0.000 1.185 179 A CA 1.706 53.739 52.037 -0.006 0.000 0.628 179 A CB -0.601 18.404 19.000 0.009 0.000 0.830 179 A HN 2.095 nan 8.150 nan 0.000 0.446 180 V N -4.512 115.385 119.914 -0.028 0.000 3.202 180 V HA 0.791 4.911 4.120 -0.001 0.000 0.306 180 V C -0.902 175.161 176.094 -0.050 0.000 1.283 180 V CA -0.672 61.601 62.300 -0.046 0.000 1.065 180 V CB 1.395 33.202 31.823 -0.026 0.000 1.079 180 V HN 0.526 nan 8.190 nan 0.000 0.448 181 V N 1.893 121.772 119.914 -0.058 0.000 2.638 181 V HA 0.954 5.074 4.120 -0.001 0.000 0.306 181 V C -0.568 175.526 176.094 -0.000 0.000 1.052 181 V CA 0.506 62.773 62.300 -0.054 0.000 0.885 181 V CB 1.609 33.362 31.823 -0.117 0.000 0.999 181 V HN 1.446 nan 8.190 nan 0.000 0.424 182 E N 5.670 125.885 120.200 0.024 0.000 2.245 182 E HA 0.557 4.907 4.350 -0.001 0.000 0.199 182 E C -0.303 176.343 176.600 0.077 0.000 0.951 182 E CA -0.606 55.840 56.400 0.076 0.000 0.866 182 E CB 1.122 30.875 29.700 0.088 0.000 2.026 182 E HN 0.404 nan 8.360 nan 0.000 0.436 183 M N -0.786 118.871 119.600 0.096 0.000 2.289 183 M HA 0.352 4.832 4.480 -0.001 0.000 0.335 183 M C -0.050 176.289 176.300 0.065 0.000 0.961 183 M CA 0.306 55.658 55.300 0.088 0.000 1.018 183 M CB 0.739 33.404 32.600 0.110 0.000 1.678 183 M HN 0.465 nan 8.290 nan 0.000 0.589 184 E N -0.234 120.005 120.200 0.065 0.000 2.576 184 E HA 0.125 4.474 4.350 -0.001 0.000 0.214 184 E C 1.279 177.927 176.600 0.081 0.000 0.859 184 E CA -0.027 56.401 56.400 0.047 0.000 1.399 184 E CB 0.441 30.117 29.700 -0.041 0.000 1.374 184 E HN 0.111 nan 8.360 nan 0.000 0.718 185 L N 1.279 122.535 121.223 0.056 0.000 2.056 185 L HA 0.032 4.372 4.340 -0.001 0.000 0.207 185 L C 2.089 178.966 176.870 0.011 0.000 1.078 185 L CA 2.104 56.960 54.840 0.027 0.000 0.749 185 L CB -0.621 41.450 42.059 0.020 0.000 0.901 185 L HN 0.154 nan 8.230 nan 0.000 0.433 186 A N -1.574 121.255 122.820 0.015 0.000 1.908 186 A HA -0.229 4.091 4.320 -0.001 0.000 0.218 186 A C 2.260 179.862 177.584 0.030 0.000 1.181 186 A CA 2.386 54.428 52.037 0.009 0.000 0.627 186 A CB -1.223 17.779 19.000 0.003 0.000 0.818 186 A HN 0.519 nan 8.150 nan 0.000 0.445 187 T N 0.106 114.700 114.554 0.066 0.000 2.708 187 T HA -0.150 4.200 4.350 -0.001 0.000 0.266 187 T C 1.849 176.634 174.700 0.142 0.000 1.037 187 T CA 1.499 63.664 62.100 0.108 0.000 1.146 187 T CB -0.448 68.497 68.868 0.128 0.000 0.865 187 T HN 0.359 nan 8.240 nan 0.000 0.435 188 L N 0.867 122.158 121.223 0.114 0.000 1.990 188 L HA -0.072 4.268 4.340 -0.001 0.000 0.213 188 L C 2.346 179.127 176.870 -0.148 0.000 1.072 188 L CA 1.902 56.601 54.840 -0.236 0.000 0.755 188 L CB -0.632 41.094 42.059 -0.555 0.000 0.889 188 L HN 0.258 nan 8.230 nan 0.000 0.432 189 M N -2.010 117.546 119.600 -0.074 0.000 2.132 189 M HA -0.186 4.293 4.480 -0.001 0.000 0.263 189 M C 2.074 178.381 176.300 0.012 0.000 1.065 189 M CA 1.570 56.844 55.300 -0.043 0.000 1.122 189 M CB -0.303 32.280 32.600 -0.029 0.000 1.365 189 M HN 0.180 nan 8.290 nan 0.000 0.411 190 V N 0.516 120.454 119.914 0.040 0.000 2.307 190 V HA -0.248 3.871 4.120 -0.001 0.000 0.245 190 V C 2.168 178.292 176.094 0.049 0.000 1.045 190 V CA 1.691 64.045 62.300 0.089 0.000 1.024 190 V CB -0.489 31.369 31.823 0.059 0.000 0.651 190 V HN 0.420 nan 8.190 nan 0.000 0.449 191 I N 0.698 121.285 120.570 0.030 0.000 2.208 191 I HA -0.198 3.972 4.170 -0.001 0.000 0.245 191 I C 2.580 178.702 176.117 0.008 0.000 1.097 191 I CA 1.759 63.074 61.300 0.025 0.000 1.363 191 I CB -0.913 37.134 38.000 0.080 0.000 1.051 191 I HN 0.415 nan 8.210 nan 0.000 0.413 192 G N 0.156 108.946 108.800 -0.016 0.000 2.421 192 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.216 192 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.216 192 G C 1.645 176.556 174.900 0.019 0.000 1.171 192 G CA 1.450 46.537 45.100 -0.022 0.000 0.775 192 G HN 0.290 nan 8.290 nan 0.000 0.543 193 T N 1.600 116.187 114.554 0.056 0.000 2.684 193 T HA -0.070 4.279 4.350 -0.001 0.000 0.267 193 T C 2.416 177.171 174.700 0.091 0.000 1.036 193 T CA 1.097 63.264 62.100 0.112 0.000 1.148 193 T CB -0.260 68.753 68.868 0.241 0.000 0.863 193 T HN 0.163 nan 8.240 nan 0.000 0.436 194 L N 0.149 121.396 121.223 0.040 0.000 2.131 194 L HA -0.018 4.321 4.340 -0.001 0.000 0.210 194 L C 2.469 179.334 176.870 -0.009 0.000 1.092 194 L CA 1.061 55.885 54.840 -0.027 0.000 0.759 194 L CB -0.380 41.626 42.059 -0.088 0.000 0.903 194 L HN 0.081 nan 8.230 nan 0.000 0.435 195 R N 0.294 120.797 120.500 0.006 0.000 2.393 195 R HA 0.118 4.458 4.340 -0.001 0.000 0.244 195 R C 0.019 176.329 176.300 0.018 0.000 0.920 195 R CA -0.105 56.000 56.100 0.008 0.000 1.076 195 R CB 0.259 30.564 30.300 0.008 0.000 1.119 195 R HN 0.236 nan 8.270 nan 0.000 0.524 196 K N 0.533 120.949 120.400 0.027 0.000 3.096 196 K HA -0.123 4.197 4.320 -0.001 0.000 0.266 196 K C -0.751 175.868 176.600 0.031 0.000 1.043 196 K CA 0.443 56.752 56.287 0.035 0.000 0.758 196 K CB -1.595 30.929 32.500 0.039 0.000 1.260 196 K HN -0.048 nan 8.250 nan 0.000 0.481 197 V N 1.038 120.961 119.914 0.016 0.000 2.555 197 V HA 0.208 4.328 4.120 -0.001 0.000 0.302 197 V C 0.355 176.444 176.094 -0.009 0.000 1.038 197 V CA -0.822 61.477 62.300 -0.002 0.000 0.887 197 V CB 1.873 33.681 31.823 -0.025 0.000 0.991 197 V HN 0.135 nan 8.190 nan 0.000 0.434 198 K N 2.986 123.382 120.400 -0.006 0.000 2.339 198 K HA 0.512 4.831 4.320 -0.001 0.000 0.286 198 K C 0.183 176.758 176.600 -0.042 0.000 1.050 198 K CA -0.125 56.158 56.287 -0.006 0.000 0.956 198 K CB 1.038 33.547 32.500 0.014 0.000 0.990 198 K HN 0.921 nan 8.250 nan 0.000 0.475 199 T N -1.026 113.501 114.554 -0.045 0.000 2.916 199 T HA 0.819 5.169 4.350 -0.001 0.000 0.292 199 T C 0.020 174.689 174.700 -0.051 0.000 1.064 199 T CA -0.874 61.179 62.100 -0.078 0.000 1.011 199 T CB 2.170 70.967 68.868 -0.119 0.000 1.152 199 T HN 0.632 nan 8.240 nan 0.000 0.510 200 G N -1.305 107.459 108.800 -0.060 0.000 2.608 200 G HA2 0.702 4.661 3.960 -0.001 0.000 0.291 200 G HA3 0.702 4.661 3.960 -0.001 0.000 0.291 200 G C -0.912 173.973 174.900 -0.025 0.000 1.425 200 G CA -0.465 44.624 45.100 -0.019 0.000 0.787 200 G HN 1.189 nan 8.290 nan 0.000 0.484 201 G N -0.865 107.941 108.800 0.010 0.000 2.731 201 G HA2 0.642 4.601 3.960 -0.001 0.000 0.298 201 G HA3 0.642 4.601 3.960 -0.001 0.000 0.298 201 G C -1.623 173.288 174.900 0.020 0.000 1.424 201 G CA -0.499 44.609 45.100 0.014 0.000 1.029 201 G HN 0.956 nan 8.290 nan 0.000 0.518 202 I N 1.513 122.089 120.570 0.010 0.000 2.582 202 I HA 0.747 4.917 4.170 -0.001 0.000 0.292 202 I C -1.397 174.731 176.117 0.018 0.000 1.066 202 I CA -1.253 60.050 61.300 0.005 0.000 1.053 202 I CB 1.864 39.850 38.000 -0.023 0.000 1.241 202 I HN 0.366 nan 8.210 nan 0.000 0.421 203 L N 7.705 128.944 121.223 0.025 0.000 2.422 203 L HA 0.568 4.908 4.340 -0.001 0.000 0.264 203 L C -0.958 175.927 176.870 0.025 0.000 0.984 203 L CA -0.669 54.189 54.840 0.031 0.000 0.819 203 L CB 2.427 44.510 42.059 0.041 0.000 1.330 203 L HN 0.543 nan 8.230 nan 0.000 0.410 204 I N 2.132 122.711 120.570 0.014 0.000 2.377 204 I HA 0.391 4.560 4.170 -0.001 0.000 0.293 204 I C -0.400 175.719 176.117 0.004 0.000 0.987 204 I CA -0.754 60.547 61.300 0.001 0.000 1.185 204 I CB 1.754 39.738 38.000 -0.026 0.000 1.341 204 I HN 0.263 nan 8.210 nan 0.000 0.455 205 V N 7.330 127.243 119.914 -0.001 0.000 2.521 205 V HA 0.063 4.182 4.120 -0.001 0.000 0.286 205 V C 0.522 176.603 176.094 -0.021 0.000 1.034 205 V CA 0.009 62.308 62.300 -0.003 0.000 1.045 205 V CB 0.902 32.715 31.823 -0.017 0.000 0.974 205 V HN 0.882 nan 8.190 nan 0.000 0.480 206 D N 2.078 122.474 120.400 -0.007 0.000 2.431 206 D HA 0.407 5.047 4.640 -0.001 0.000 0.213 206 D C 0.497 176.740 176.300 -0.095 0.000 1.130 206 D CA 0.617 54.555 54.000 -0.104 0.000 0.834 206 D CB 1.013 41.719 40.800 -0.157 0.000 0.985 206 D HN 0.759 nan 8.370 nan 0.000 0.504 207 G N -1.120 107.725 108.800 0.074 0.000 2.345 207 G HA2 0.304 4.264 3.960 -0.001 0.000 0.285 207 G HA3 0.304 4.264 3.960 -0.001 0.000 0.285 207 G C -1.847 173.164 174.900 0.186 0.000 1.297 207 G CA -0.370 44.850 45.100 0.199 0.000 0.875 207 G HN 0.382 nan 8.290 nan 0.000 0.506 208 C N 2.033 121.453 119.300 0.200 0.000 2.381 208 C HA 0.750 5.210 4.460 -0.001 0.000 0.328 208 C C -1.231 173.581 174.990 -0.298 0.000 1.190 208 C CA -1.407 57.588 59.018 -0.038 0.000 1.369 208 C CB 1.411 29.149 27.740 -0.003 0.000 2.029 208 C HN 0.561 nan 8.230 nan 0.000 0.448 209 P HA -0.092 nan 4.420 nan 0.000 0.221 209 P C 1.281 177.972 177.300 -1.015 0.000 1.145 209 P CA 1.535 63.660 63.100 -1.625 0.000 0.795 209 P CB -0.070 30.761 31.700 -1.450 0.000 0.775 210 F N 0.458 120.155 119.950 -0.422 0.000 2.365 210 F HA -0.028 4.499 4.527 -0.000 0.000 0.300 210 F C 1.903 177.613 175.800 -0.149 0.000 1.090 210 F CA 0.692 58.545 58.000 -0.245 0.000 1.408 210 F CB -0.334 38.575 39.000 -0.152 0.000 1.060 210 F HN -0.096 nan 8.300 nan 0.000 0.534 211 K N -1.357 119.061 120.400 0.031 0.000 2.506 211 K HA 0.022 4.342 4.320 -0.001 0.000 0.204 211 K C 0.697 177.434 176.600 0.227 0.000 1.045 211 K CA -0.344 56.016 56.287 0.121 0.000 1.074 211 K CB 0.109 32.687 32.500 0.130 0.000 0.842 211 K HN 0.096 nan 8.250 nan 0.000 0.514 212 W N 2.695 124.021 121.300 0.043 0.000 2.342 212 W HA -0.195 4.464 4.660 -0.001 0.000 0.297 212 W C 1.496 178.041 176.519 0.044 0.000 1.213 212 W CA 1.652 59.016 57.345 0.032 0.000 1.251 212 W CB -0.837 28.596 29.460 -0.045 0.000 1.136 212 W HN 0.319 nan 8.180 nan 0.000 0.526 213 D N -0.449 120.108 120.400 0.261 0.000 2.310 213 D HA -0.183 4.457 4.640 -0.001 0.000 0.212 213 D C 1.151 177.528 176.300 0.130 0.000 0.965 213 D CA 1.213 55.311 54.000 0.164 0.000 0.879 213 D CB -0.953 39.920 40.800 0.121 0.000 0.921 213 D HN 0.275 nan 8.370 nan 0.000 0.510 214 E N -0.651 119.634 120.200 0.141 0.000 2.472 214 E HA 0.272 4.622 4.350 -0.001 0.000 0.196 214 E C 1.039 177.712 176.600 0.122 0.000 1.033 214 E CA 0.297 56.765 56.400 0.113 0.000 0.886 214 E CB 0.343 30.103 29.700 0.101 0.000 0.944 214 E HN 0.409 nan 8.360 nan 0.000 0.492 215 G N 2.388 111.284 108.800 0.159 0.000 2.131 215 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.223 215 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.223 215 G C 0.035 175.047 174.900 0.186 0.000 0.990 215 G CA 0.088 45.282 45.100 0.157 0.000 0.671 215 G HN 0.246 nan 8.290 nan 0.000 0.521 216 D N 0.001 120.541 120.400 0.233 0.000 2.767 216 D HA 0.486 5.125 4.640 -0.001 0.000 0.231 216 D C -0.232 176.298 176.300 0.384 0.000 1.105 216 D CA 0.114 54.260 54.000 0.244 0.000 1.024 216 D CB -0.787 40.137 40.800 0.207 0.000 1.123 216 D HN 0.318 nan 8.370 nan 0.000 0.470 217 F N 0.808 120.825 119.950 0.112 0.000 2.708 217 F HA 0.323 4.850 4.527 -0.001 0.000 0.309 217 F C -2.083 173.719 175.800 0.003 0.000 1.120 217 F CA -0.864 57.167 58.000 0.053 0.000 0.978 217 F CB 1.730 40.672 39.000 -0.097 0.000 1.283 217 F HN -0.160 nan 8.300 nan 0.000 0.439 218 D N 3.629 123.376 120.400 -1.088 0.000 2.484 218 D HA 0.137 4.776 4.640 -0.001 0.000 0.206 218 D C -0.675 175.098 176.300 -0.879 0.000 1.322 218 D CA -0.208 53.376 54.000 -0.694 0.000 0.913 218 D CB 0.814 41.446 40.800 -0.280 0.000 1.559 218 D HN 0.676 nan 8.370 nan 0.000 0.565 219 N N 2.018 120.306 118.700 -0.687 0.000 2.461 219 N HA -0.048 4.692 4.740 -0.001 0.000 0.188 219 N C -0.196 175.209 175.510 -0.175 0.000 1.134 219 N CA 0.035 52.877 53.050 -0.345 0.000 0.878 219 N CB -0.068 38.414 38.487 -0.008 0.000 0.972 219 N HN 0.143 nan 8.380 nan 0.000 0.456 220 N N 1.579 120.182 118.700 -0.161 0.000 2.406 220 N HA 0.063 4.803 4.740 -0.001 0.000 0.269 220 N C -0.372 175.064 175.510 -0.125 0.000 1.210 220 N CA 0.054 53.039 53.050 -0.109 0.000 0.966 220 N CB 0.631 39.072 38.487 -0.076 0.000 1.293 220 N HN 0.320 nan 8.380 nan 0.000 0.491 221 L N 1.526 122.684 121.223 -0.109 0.000 2.456 221 L HA 0.094 4.434 4.340 -0.001 0.000 0.272 221 L C 0.682 177.496 176.870 -0.093 0.000 1.189 221 L CA -0.580 54.196 54.840 -0.107 0.000 0.846 221 L CB 0.396 42.403 42.059 -0.088 0.000 1.111 221 L HN 0.115 nan 8.230 nan 0.000 0.475 222 V N 5.399 125.250 119.914 -0.105 0.000 2.506 222 V HA -0.072 4.048 4.120 -0.001 0.000 0.296 222 V C -1.198 174.819 176.094 -0.129 0.000 1.004 222 V CA -0.555 61.680 62.300 -0.109 0.000 1.150 222 V CB 0.401 32.132 31.823 -0.153 0.000 0.911 222 V HN 0.727 nan 8.190 nan 0.000 0.476 223 P HA -0.180 nan 4.420 nan 0.000 0.214 223 P C 1.657 178.946 177.300 -0.018 0.000 1.163 223 P CA 1.670 64.758 63.100 -0.020 0.000 0.883 223 P CB -0.089 31.629 31.700 0.030 0.000 0.788 224 H N -1.161 117.902 119.070 -0.011 0.000 2.457 224 H HA -0.002 4.553 4.556 -0.001 0.000 0.294 224 H C 1.512 176.837 175.328 -0.006 0.000 1.064 224 H CA 0.956 57.000 56.048 -0.008 0.000 1.330 224 H CB -0.609 29.151 29.762 -0.004 0.000 1.395 224 H HN 0.129 nan 8.280 nan 0.000 0.541 225 Q N 0.673 120.102 119.800 -0.619 0.000 2.083 225 Q HA -0.038 4.301 4.340 -0.001 0.000 0.198 225 Q C 2.634 178.537 176.000 -0.163 0.000 0.969 225 Q CA 0.656 56.231 55.803 -0.379 0.000 0.838 225 Q CB -0.362 28.134 28.738 -0.403 0.000 0.900 225 Q HN 0.390 nan 8.270 nan 0.000 0.436 226 L N 1.564 122.704 121.223 -0.138 0.000 2.046 226 L HA -0.171 4.168 4.340 -0.001 0.000 0.208 226 L C 2.214 179.049 176.870 -0.059 0.000 1.077 226 L CA 1.975 56.766 54.840 -0.083 0.000 0.747 226 L CB -0.605 41.409 42.059 -0.074 0.000 0.896 226 L HN 0.244 nan 8.230 nan 0.000 0.432 227 E N -0.748 119.425 120.200 -0.044 0.000 2.058 227 E HA -0.264 4.085 4.350 -0.001 0.000 0.194 227 E C 1.907 178.499 176.600 -0.013 0.000 0.997 227 E CA 1.427 57.817 56.400 -0.017 0.000 0.801 227 E CB -0.049 29.660 29.700 0.016 0.000 0.746 227 E HN 0.562 nan 8.360 nan 0.000 0.450 228 N N 0.539 119.233 118.700 -0.010 0.000 2.069 228 N HA -0.214 4.525 4.740 -0.001 0.000 0.191 228 N C 1.857 177.355 175.510 -0.021 0.000 1.031 228 N CA 1.551 54.599 53.050 -0.003 0.000 0.852 228 N CB -0.415 38.075 38.487 0.005 0.000 1.018 228 N HN 0.333 nan 8.380 nan 0.000 0.423 229 M N 0.448 120.027 119.600 -0.035 0.000 2.117 229 M HA -0.080 4.400 4.480 -0.001 0.000 0.262 229 M C 1.817 178.091 176.300 -0.043 0.000 1.065 229 M CA 1.342 56.620 55.300 -0.037 0.000 1.114 229 M CB -0.055 32.523 32.600 -0.037 0.000 1.361 229 M HN 0.015 nan 8.290 nan 0.000 0.408 230 I N 0.337 120.878 120.570 -0.048 0.000 2.208 230 I HA -0.331 3.838 4.170 -0.001 0.000 0.245 230 I C 2.329 178.401 176.117 -0.074 0.000 1.097 230 I CA 1.458 62.719 61.300 -0.064 0.000 1.363 230 I CB -0.451 37.508 38.000 -0.068 0.000 1.051 230 I HN 0.328 nan 8.210 nan 0.000 0.413 231 K N 0.839 121.212 120.400 -0.045 0.000 2.032 231 K HA -0.165 4.155 4.320 -0.001 0.000 0.209 231 K C 2.053 178.649 176.600 -0.006 0.000 1.048 231 K CA 1.564 57.841 56.287 -0.017 0.000 0.927 231 K CB -0.177 32.338 32.500 0.025 0.000 0.712 231 K HN 0.255 nan 8.250 nan 0.000 0.441 232 I N 0.661 121.220 120.570 -0.018 0.000 2.179 232 I HA -0.294 3.876 4.170 -0.001 0.000 0.242 232 I C 2.467 178.555 176.117 -0.048 0.000 1.088 232 I CA 1.246 62.530 61.300 -0.027 0.000 1.357 232 I CB -0.407 37.568 38.000 -0.042 0.000 1.051 232 I HN 0.173 nan 8.210 nan 0.000 0.409 233 A N 0.890 123.672 122.820 -0.064 0.000 1.908 233 A HA -0.160 4.159 4.320 -0.001 0.000 0.218 233 A C 2.321 179.831 177.584 -0.123 0.000 1.181 233 A CA 1.507 53.491 52.037 -0.089 0.000 0.627 233 A CB -0.854 18.102 19.000 -0.074 0.000 0.818 233 A HN 0.389 nan 8.150 nan 0.000 0.445 234 L N -0.937 120.213 121.223 -0.121 0.000 2.056 234 L HA -0.079 4.261 4.340 -0.001 0.000 0.207 234 L C 2.861 179.753 176.870 0.036 0.000 1.078 234 L CA 0.957 55.703 54.840 -0.157 0.000 0.749 234 L CB -0.841 40.925 42.059 -0.488 0.000 0.901 234 L HN 0.498 nan 8.230 nan 0.000 0.433 235 G N -0.214 108.668 108.800 0.137 0.000 2.446 235 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.217 235 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.217 235 G C 1.761 176.685 174.900 0.040 0.000 1.168 235 G CA 0.890 46.109 45.100 0.198 0.000 0.771 235 G HN 0.467 nan 8.290 nan 0.000 0.551 236 A N -0.081 122.710 122.820 -0.048 0.000 1.902 236 A HA -0.063 4.257 4.320 -0.001 0.000 0.217 236 A C 2.593 180.077 177.584 -0.167 0.000 1.181 236 A CA 1.783 53.762 52.037 -0.098 0.000 0.623 236 A CB -1.008 17.924 19.000 -0.113 0.000 0.818 236 A HN 0.426 nan 8.150 nan 0.000 0.443 237 C N -1.002 118.110 119.300 -0.314 0.000 2.413 237 C HA 0.019 4.479 4.460 -0.001 0.000 0.276 237 C C 3.317 178.017 174.990 -0.483 0.000 1.248 237 C CA 0.874 59.531 59.018 -0.601 0.000 1.742 237 C CB -1.358 25.576 27.740 -1.342 0.000 2.017 237 C HN 0.701 nan 8.230 nan 0.000 0.481 238 A N 0.511 123.195 122.820 -0.226 0.000 1.873 238 A HA -0.183 4.137 4.320 -0.001 0.000 0.215 238 A C 2.071 179.680 177.584 0.042 0.000 1.186 238 A CA 2.191 54.282 52.037 0.091 0.000 0.616 238 A CB -0.543 18.630 19.000 0.289 0.000 0.823 238 A HN 0.508 nan 8.150 nan 0.000 0.442 239 K N 0.170 120.574 120.400 0.007 0.000 2.032 239 K HA -0.051 4.268 4.320 -0.001 0.000 0.209 239 K C 1.697 178.298 176.600 0.002 0.000 1.048 239 K CA 1.692 57.982 56.287 0.004 0.000 0.927 239 K CB -0.690 31.805 32.500 -0.009 0.000 0.712 239 K HN 0.436 nan 8.250 nan 0.000 0.441 240 L N -0.030 121.174 121.223 -0.032 0.000 2.141 240 L HA -0.077 4.263 4.340 -0.001 0.000 0.209 240 L C 2.401 179.295 176.870 0.041 0.000 1.094 240 L CA 1.051 55.885 54.840 -0.010 0.000 0.763 240 L CB -0.555 41.471 42.059 -0.055 0.000 0.908 240 L HN 0.270 nan 8.230 nan 0.000 0.437 241 A N 0.272 123.109 122.820 0.028 0.000 1.908 241 A HA -0.251 4.069 4.320 -0.001 0.000 0.218 241 A C 2.493 180.165 177.584 0.146 0.000 1.181 241 A CA 2.441 54.540 52.037 0.102 0.000 0.627 241 A CB -0.999 18.087 19.000 0.144 0.000 0.818 241 A HN 0.515 nan 8.150 nan 0.000 0.445 242 T N -2.168 112.448 114.554 0.102 0.000 2.857 242 T HA -0.079 4.271 4.350 -0.001 0.000 0.266 242 T C 1.811 176.556 174.700 0.075 0.000 1.048 242 T CA 1.474 63.625 62.100 0.085 0.000 1.139 242 T CB -0.309 68.593 68.868 0.057 0.000 0.874 242 T HN 0.503 nan 8.240 nan 0.000 0.455 243 K N -0.083 120.360 120.400 0.071 0.000 2.103 243 K HA -0.088 4.231 4.320 -0.001 0.000 0.207 243 K C 2.075 178.722 176.600 0.077 0.000 1.048 243 K CA 1.589 57.912 56.287 0.059 0.000 0.930 243 K CB -0.422 32.109 32.500 0.051 0.000 0.716 243 K HN 0.463 nan 8.250 nan 0.000 0.444 244 Y N 1.305 121.612 120.300 0.013 0.000 2.181 244 Y HA -0.224 4.325 4.550 -0.001 0.000 0.288 244 Y C 2.216 178.129 175.900 0.021 0.000 1.146 244 Y CA 1.374 59.484 58.100 0.017 0.000 1.164 244 Y CB -0.339 38.133 38.460 0.019 0.000 0.982 244 Y HN 0.039 nan 8.280 nan 0.000 0.515 245 A N 0.786 123.650 122.820 0.074 0.000 1.940 245 A HA -0.070 4.250 4.320 -0.001 0.000 0.219 245 A C 1.437 178.974 177.584 -0.078 0.000 1.176 245 A CA 1.025 53.060 52.037 -0.002 0.000 0.631 245 A CB -1.156 17.889 19.000 0.074 0.000 0.814 245 A HN 0.430 nan 8.150 nan 0.000 0.446 246 L N 0.000 121.190 121.223 -0.054 0.000 2.949 246 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 246 L CA 0.000 54.808 54.840 -0.054 0.000 0.813 246 L CB 0.000 42.045 42.059 -0.023 0.000 0.961 246 L HN 0.000 nan 8.230 nan 0.000 0.502