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 3mka_1_W DATA FIRST_RESID 3 DATA SEQUENCE FPYFISPEQA MRERSELARK GIARAKSVVA LAYAGGVLFV AENPSRSLQK DATA SEQUENCE ISELYDRVGF AAAGKFNEFD NLRRGGIQFA DTRGYAYDRR DVTGRQLANV DATA SEQUENCE YAQTLGTIFT EQAKPYEVEL CVAEVAHYGE TKRPELYRIT YDGSIADEPH DATA SEQUENCE FVVMGGTTEP IANALKESYA ENASLTDALR IAVAALRAGX XXXXXXXXXX DATA SEQUENCE XGVASLEVAV LDANRPRRAF RRITGSALQA LLV 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 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.637 175.800 -0.272 0.000 0.967 3 F CA 0.000 57.846 58.000 -0.256 0.000 1.383 3 F CB 0.000 38.819 39.000 -0.301 0.000 1.145 4 P HA 0.469 nan 4.420 nan 0.000 0.318 4 P C -1.635 175.301 177.300 -0.607 0.000 1.364 4 P CA -0.518 62.422 63.100 -0.267 0.000 1.222 4 P CB 1.670 33.286 31.700 -0.141 0.000 1.869 5 Y N 1.047 121.130 120.300 -0.362 0.000 2.597 5 Y HA 0.253 4.804 4.550 0.002 0.000 0.336 5 Y C 0.543 176.234 175.900 -0.348 0.000 1.216 5 Y CA 0.817 58.637 58.100 -0.467 0.000 1.463 5 Y CB 0.244 38.615 38.460 -0.148 0.000 1.303 5 Y HN 0.176 nan 8.280 nan 0.000 0.576 6 F N 1.854 121.933 119.950 0.214 0.000 2.576 6 F HA 0.579 5.106 4.527 0.002 0.000 0.313 6 F C -0.358 175.499 175.800 0.096 0.000 1.078 6 F CA -3.017 55.054 58.000 0.119 0.000 0.921 6 F CB -0.186 38.861 39.000 0.077 0.000 1.232 6 F HN 0.370 nan 8.300 nan 0.000 0.459 7 I N 0.403 121.145 120.570 0.286 0.000 2.779 7 I HA 0.460 4.631 4.170 0.002 0.000 0.285 7 I C 0.518 176.693 176.117 0.096 0.000 1.134 7 I CA -0.547 60.846 61.300 0.154 0.000 1.398 7 I CB 1.094 39.151 38.000 0.095 0.000 1.404 7 I HN 0.749 nan 8.210 nan 0.000 0.587 8 S N 3.515 119.248 115.700 0.055 0.000 2.537 8 S HA 0.218 4.689 4.470 0.002 0.000 0.286 8 S C -1.674 172.924 174.600 -0.004 0.000 1.299 8 S CA -0.793 57.412 58.200 0.008 0.000 1.067 8 S CB 0.707 63.914 63.200 0.012 0.000 0.864 8 S HN 0.626 nan 8.310 nan 0.000 0.494 9 P HA -0.030 nan 4.420 nan 0.000 0.217 9 P C 1.413 178.715 177.300 0.004 0.000 1.150 9 P CA 0.846 63.933 63.100 -0.021 0.000 0.832 9 P CB 0.096 31.769 31.700 -0.045 0.000 0.787 10 E N -0.139 120.062 120.200 0.003 0.000 2.049 10 E HA -0.232 4.119 4.350 0.002 0.000 0.198 10 E C 2.205 178.821 176.600 0.026 0.000 1.007 10 E CA 1.561 57.971 56.400 0.018 0.000 0.809 10 E CB -0.617 29.090 29.700 0.012 0.000 0.749 10 E HN 0.245 nan 8.360 nan 0.000 0.450 11 Q N -0.826 118.986 119.800 0.020 0.000 2.084 11 Q HA -0.125 4.216 4.340 0.002 0.000 0.202 11 Q C 2.134 178.146 176.000 0.020 0.000 0.978 11 Q CA 1.249 57.065 55.803 0.022 0.000 0.844 11 Q CB -0.196 28.552 28.738 0.018 0.000 0.898 11 Q HN 0.352 nan 8.270 nan 0.000 0.426 12 A N 0.655 123.483 122.820 0.012 0.000 1.873 12 A HA -0.294 4.027 4.320 0.002 0.000 0.218 12 A C 2.025 179.607 177.584 -0.004 0.000 1.193 12 A CA 1.877 53.911 52.037 -0.006 0.000 0.629 12 A CB -0.617 18.377 19.000 -0.011 0.000 0.826 12 A HN 0.372 nan 8.150 nan 0.000 0.447 13 M N -0.590 119.031 119.600 0.035 0.000 2.073 13 M HA -0.182 4.299 4.480 0.002 0.000 0.258 13 M C 2.120 178.501 176.300 0.135 0.000 1.070 13 M CA 1.729 57.093 55.300 0.106 0.000 1.103 13 M CB -0.436 32.234 32.600 0.118 0.000 1.321 13 M HN 0.324 nan 8.290 nan 0.000 0.405 14 R N 0.401 120.955 120.500 0.090 0.000 2.083 14 R HA -0.124 4.217 4.340 0.002 0.000 0.237 14 R C 2.107 178.449 176.300 0.070 0.000 1.137 14 R CA 1.847 57.998 56.100 0.085 0.000 0.951 14 R CB -1.414 28.919 30.300 0.054 0.000 0.851 14 R HN 0.602 nan 8.270 nan 0.000 0.434 15 E N 0.396 120.618 120.200 0.036 0.000 2.077 15 E HA -0.164 4.187 4.350 0.002 0.000 0.193 15 E C 2.217 178.817 176.600 -0.000 0.000 0.989 15 E CA 0.922 57.330 56.400 0.012 0.000 0.800 15 E CB -0.170 29.529 29.700 -0.003 0.000 0.746 15 E HN 0.331 nan 8.360 nan 0.000 0.452 16 R N 0.556 121.045 120.500 -0.019 0.000 2.066 16 R HA -0.067 4.274 4.340 0.002 0.000 0.232 16 R C 2.680 179.024 176.300 0.074 0.000 1.131 16 R CA 1.248 57.303 56.100 -0.076 0.000 0.955 16 R CB -0.390 29.688 30.300 -0.369 0.000 0.851 16 R HN 0.002 nan 8.270 nan 0.000 0.432 17 S N 0.477 116.328 115.700 0.251 0.000 2.374 17 S HA -0.184 4.287 4.470 0.002 0.000 0.227 17 S C 1.792 176.397 174.600 0.008 0.000 1.037 17 S CA 1.365 59.742 58.200 0.294 0.000 1.024 17 S CB -0.099 63.312 63.200 0.353 0.000 0.861 17 S HN 0.232 nan 8.310 nan 0.000 0.456 18 E N 0.972 121.187 120.200 0.023 0.000 2.047 18 E HA -0.078 4.273 4.350 0.002 0.000 0.191 18 E C 2.158 178.724 176.600 -0.057 0.000 0.987 18 E CA 0.859 57.251 56.400 -0.013 0.000 0.799 18 E CB -0.771 28.935 29.700 0.010 0.000 0.752 18 E HN 0.547 nan 8.360 nan 0.000 0.449 19 L N 0.465 121.658 121.223 -0.050 0.000 2.043 19 L HA -0.256 4.085 4.340 0.002 0.000 0.212 19 L C 2.241 179.054 176.870 -0.096 0.000 1.075 19 L CA 1.749 56.557 54.840 -0.054 0.000 0.752 19 L CB -0.232 41.803 42.059 -0.039 0.000 0.891 19 L HN 0.076 nan 8.230 nan 0.000 0.432 20 A N -0.321 122.387 122.820 -0.188 0.000 1.840 20 A HA -0.234 4.087 4.320 0.002 0.000 0.214 20 A C 2.391 179.784 177.584 -0.319 0.000 1.198 20 A CA 1.540 53.385 52.037 -0.319 0.000 0.608 20 A CB -0.686 17.872 19.000 -0.737 0.000 0.839 20 A HN 0.452 nan 8.150 nan 0.000 0.443 21 R N -0.019 120.253 120.500 -0.380 0.000 2.112 21 R HA -0.222 4.119 4.340 0.002 0.000 0.242 21 R C 2.199 178.466 176.300 -0.055 0.000 1.137 21 R CA 2.227 58.236 56.100 -0.152 0.000 0.944 21 R CB -0.304 29.962 30.300 -0.056 0.000 0.857 21 R HN 0.538 nan 8.270 nan 0.000 0.435 22 K N -1.028 119.341 120.400 -0.051 0.000 2.032 22 K HA -0.122 4.199 4.320 0.002 0.000 0.209 22 K C 2.070 178.664 176.600 -0.011 0.000 1.048 22 K CA 1.505 57.781 56.287 -0.020 0.000 0.927 22 K CB -0.400 32.089 32.500 -0.017 0.000 0.712 22 K HN 0.400 nan 8.250 nan 0.000 0.441 23 G N 1.320 110.106 108.800 -0.022 0.000 2.446 23 G HA2 -0.245 3.716 3.960 0.002 0.000 0.217 23 G HA3 -0.245 3.716 3.960 0.002 0.000 0.217 23 G C 1.510 176.423 174.900 0.022 0.000 1.168 23 G CA 0.930 46.030 45.100 -0.001 0.000 0.771 23 G HN 0.152 nan 8.290 nan 0.000 0.551 24 I N 1.432 122.015 120.570 0.023 0.000 2.142 24 I HA -0.162 4.009 4.170 0.002 0.000 0.240 24 I C 3.333 179.477 176.117 0.045 0.000 1.078 24 I CA 0.984 62.316 61.300 0.053 0.000 1.343 24 I CB -0.372 37.672 38.000 0.074 0.000 1.046 24 I HN 0.233 nan 8.210 nan 0.000 0.405 25 A N 0.693 123.533 122.820 0.034 0.000 1.958 25 A HA -0.290 4.031 4.320 0.002 0.000 0.221 25 A C 2.357 179.958 177.584 0.028 0.000 1.178 25 A CA 2.080 54.135 52.037 0.031 0.000 0.642 25 A CB -0.785 18.230 19.000 0.024 0.000 0.816 25 A HN 0.443 nan 8.150 nan 0.000 0.453 26 R N -0.822 119.694 120.500 0.027 0.000 2.319 26 R HA 0.350 4.691 4.340 0.002 0.000 0.204 26 R C 0.488 176.810 176.300 0.036 0.000 0.954 26 R CA 0.536 56.652 56.100 0.026 0.000 1.066 26 R CB -0.263 30.048 30.300 0.020 0.000 0.991 26 R HN 0.504 nan 8.270 nan 0.000 0.486 27 A N 0.657 123.505 122.820 0.047 0.000 2.288 27 A HA 0.453 4.774 4.320 0.002 0.000 0.328 27 A C -0.620 176.997 177.584 0.055 0.000 1.123 27 A CA -0.840 51.235 52.037 0.063 0.000 0.861 27 A CB 0.773 19.828 19.000 0.092 0.000 1.272 27 A HN 0.090 nan 8.150 nan 0.000 0.490 28 K N 0.496 120.935 120.400 0.065 0.000 2.286 28 K HA 0.288 4.609 4.320 0.002 0.000 0.256 28 K C 0.027 176.651 176.600 0.040 0.000 0.999 28 K CA 0.285 56.602 56.287 0.051 0.000 0.908 28 K CB 0.324 32.861 32.500 0.062 0.000 0.981 28 K HN 0.578 nan 8.250 nan 0.000 0.500 29 S N -0.121 115.596 115.700 0.029 0.000 2.621 29 S HA 0.632 5.103 4.470 0.002 0.000 0.302 29 S C -0.668 173.942 174.600 0.018 0.000 1.093 29 S CA -0.869 57.343 58.200 0.020 0.000 1.017 29 S CB 1.635 64.847 63.200 0.020 0.000 1.077 29 S HN 0.290 nan 8.310 nan 0.000 0.517 30 V N 1.585 121.507 119.914 0.013 0.000 2.925 30 V HA 0.779 4.900 4.120 0.002 0.000 0.311 30 V C -0.725 175.398 176.094 0.048 0.000 1.104 30 V CA -0.927 61.390 62.300 0.028 0.000 0.954 30 V CB 1.575 33.397 31.823 -0.002 0.000 1.022 30 V HN 0.772 nan 8.190 nan 0.000 0.427 31 V N -0.198 119.760 119.914 0.074 0.000 2.876 31 V HA 1.074 5.195 4.120 0.002 0.000 0.312 31 V C -0.283 175.861 176.094 0.083 0.000 1.085 31 V CA -0.814 61.530 62.300 0.072 0.000 0.945 31 V CB 1.682 33.526 31.823 0.034 0.000 1.017 31 V HN 1.556 nan 8.190 nan 0.000 0.428 32 A N 4.553 127.403 122.820 0.050 0.000 2.398 32 A HA 0.974 5.295 4.320 0.002 0.000 0.301 32 A C -1.212 176.354 177.584 -0.029 0.000 1.041 32 A CA -0.602 51.375 52.037 -0.099 0.000 0.711 32 A CB 1.553 20.473 19.000 -0.133 0.000 1.240 32 A HN 2.022 nan 8.150 nan 0.000 0.420 33 L N -0.393 120.804 121.223 -0.043 0.000 2.466 33 L HA 0.959 5.300 4.340 0.002 0.000 0.258 33 L C 0.011 176.977 176.870 0.159 0.000 0.973 33 L CA -1.250 53.659 54.840 0.114 0.000 0.826 33 L CB 0.704 42.902 42.059 0.231 0.000 1.372 33 L HN 1.024 nan 8.230 nan 0.000 0.409 34 A N 1.644 124.595 122.820 0.218 0.000 2.407 34 A HA 0.681 5.002 4.320 0.002 0.000 0.248 34 A C -0.700 177.126 177.584 0.404 0.000 1.082 34 A CA 0.346 52.527 52.037 0.239 0.000 0.785 34 A CB -0.119 18.983 19.000 0.169 0.000 1.020 34 A HN 1.384 nan 8.150 nan 0.000 0.489 35 Y N -2.345 118.012 120.300 0.095 0.000 2.725 35 Y HA 0.587 5.137 4.550 0.001 0.000 0.333 35 Y C 0.811 176.726 175.900 0.026 0.000 1.242 35 Y CA -0.389 57.745 58.100 0.056 0.000 1.059 35 Y CB 0.738 39.215 38.460 0.029 0.000 1.306 35 Y HN 0.727 nan 8.280 nan 0.000 0.454 36 A N 1.075 123.836 122.820 -0.098 0.000 1.940 36 A HA 0.007 4.328 4.320 0.002 0.000 0.219 36 A C 1.975 179.270 177.584 -0.481 0.000 1.176 36 A CA 2.149 54.070 52.037 -0.193 0.000 0.631 36 A CB -1.684 17.303 19.000 -0.023 0.000 0.814 36 A HN 1.330 nan 8.150 nan 0.000 0.446 37 G N -1.992 106.185 108.800 -1.037 0.000 2.470 37 G HA2 0.311 4.272 3.960 0.002 0.000 0.220 37 G HA3 0.311 4.272 3.960 0.002 0.000 0.220 37 G C 1.096 175.443 174.900 -0.921 0.000 1.121 37 G CA 1.216 45.761 45.100 -0.926 0.000 0.766 37 G HN 1.625 nan 8.290 nan 0.000 0.553 38 G N -1.674 106.377 108.800 -1.249 0.000 2.145 38 G HA2 0.009 3.970 3.960 0.002 0.000 0.203 38 G HA3 0.009 3.970 3.960 0.002 0.000 0.203 38 G C -0.843 173.898 174.900 -0.266 0.000 1.096 38 G CA -0.089 44.714 45.100 -0.494 0.000 1.282 38 G HN 0.739 nan 8.290 nan 0.000 0.474 39 V N 1.350 121.281 119.914 0.028 0.000 2.540 39 V HA 0.741 4.862 4.120 0.002 0.000 0.302 39 V C -0.492 175.664 176.094 0.103 0.000 1.035 39 V CA -0.512 61.833 62.300 0.076 0.000 0.873 39 V CB 1.488 33.241 31.823 -0.117 0.000 0.992 39 V HN 0.950 nan 8.190 nan 0.000 0.428 40 L N 4.911 126.124 121.223 -0.017 0.000 2.317 40 L HA 0.724 5.065 4.340 0.002 0.000 0.281 40 L C -1.326 175.352 176.870 -0.319 0.000 1.024 40 L CA 0.100 54.856 54.840 -0.141 0.000 0.810 40 L CB 1.380 43.300 42.059 -0.232 0.000 1.240 40 L HN 0.457 nan 8.230 nan 0.000 0.427 41 F N 4.742 124.718 119.950 0.044 0.000 2.427 41 F HA 0.635 5.162 4.527 0.001 0.000 0.348 41 F C -0.424 175.386 175.800 0.017 0.000 1.125 41 F CA -0.639 57.389 58.000 0.047 0.000 0.989 41 F CB 1.934 40.988 39.000 0.090 0.000 1.165 41 F HN 0.128 nan 8.300 nan 0.000 0.442 42 V N 3.004 123.027 119.914 0.181 0.000 2.577 42 V HA 0.890 5.011 4.120 0.002 0.000 0.303 42 V C -0.534 175.615 176.094 0.092 0.000 1.042 42 V CA -0.868 61.494 62.300 0.104 0.000 0.872 42 V CB 1.528 33.375 31.823 0.039 0.000 0.998 42 V HN 0.850 nan 8.190 nan 0.000 0.423 43 A N 3.569 126.435 122.820 0.077 0.000 2.449 43 A HA 0.804 5.125 4.320 0.002 0.000 0.302 43 A C -0.389 177.222 177.584 0.045 0.000 1.048 43 A CA -0.781 51.289 52.037 0.056 0.000 0.708 43 A CB 1.265 20.296 19.000 0.052 0.000 1.274 43 A HN 0.950 nan 8.150 nan 0.000 0.410 44 E N 1.874 122.096 120.200 0.037 0.000 2.257 44 E HA 0.372 4.723 4.350 0.002 0.000 0.278 44 E C -0.735 175.890 176.600 0.041 0.000 1.049 44 E CA -0.525 55.895 56.400 0.032 0.000 0.876 44 E CB 0.743 30.459 29.700 0.026 0.000 1.035 44 E HN 0.404 nan 8.360 nan 0.000 0.419 45 N N 4.722 123.446 118.700 0.040 0.000 2.599 45 N HA 0.128 4.869 4.740 0.002 0.000 0.283 45 N C -2.230 173.298 175.510 0.030 0.000 1.160 45 N CA -1.983 51.094 53.050 0.045 0.000 0.869 45 N CB 1.795 40.320 38.487 0.063 0.000 1.448 45 N HN 0.238 nan 8.380 nan 0.000 0.535 46 P HA -0.074 nan 4.420 nan 0.000 0.216 46 P C 0.671 177.973 177.300 0.003 0.000 1.153 46 P CA 0.645 63.751 63.100 0.010 0.000 0.844 46 P CB 0.226 31.929 31.700 0.004 0.000 0.787 47 S N -0.336 115.361 115.700 -0.005 0.000 2.568 47 S HA 0.049 4.520 4.470 0.002 0.000 0.282 47 S C 1.177 175.774 174.600 -0.006 0.000 1.338 47 S CA -0.342 57.845 58.200 -0.022 0.000 1.045 47 S CB 0.499 63.664 63.200 -0.059 0.000 0.873 47 S HN -0.006 nan 8.310 nan 0.000 0.516 48 R N 1.839 122.333 120.500 -0.010 0.000 2.365 48 R HA 0.291 4.632 4.340 0.002 0.000 0.223 48 R C 1.214 177.518 176.300 0.008 0.000 0.899 48 R CA 0.448 56.552 56.100 0.006 0.000 1.059 48 R CB 0.041 30.344 30.300 0.006 0.000 1.086 48 R HN 0.619 nan 8.270 nan 0.000 0.522 49 S N -0.344 115.347 115.700 -0.015 0.000 2.524 49 S HA 0.293 4.764 4.470 0.002 0.000 0.222 49 S C 0.017 174.606 174.600 -0.018 0.000 1.040 49 S CA -0.241 57.951 58.200 -0.013 0.000 0.915 49 S CB 0.617 63.796 63.200 -0.036 0.000 0.831 49 S HN 0.118 nan 8.310 nan 0.000 0.492 50 L N 4.098 125.279 121.223 -0.071 0.000 2.262 50 L HA 0.407 4.748 4.340 0.002 0.000 0.288 50 L C 0.274 177.218 176.870 0.123 0.000 1.035 50 L CA -0.620 54.151 54.840 -0.115 0.000 0.820 50 L CB 0.743 42.478 42.059 -0.540 0.000 1.204 50 L HN 0.266 nan 8.230 nan 0.000 0.424 51 Q N 3.196 123.177 119.800 0.301 0.000 2.354 51 Q HA 0.278 4.619 4.340 0.002 0.000 0.244 51 Q C -0.550 175.728 176.000 0.464 0.000 0.969 51 Q CA -0.393 55.603 55.803 0.322 0.000 0.885 51 Q CB 1.753 30.659 28.738 0.280 0.000 1.241 51 Q HN 0.601 nan 8.270 nan 0.000 0.461 52 K N 1.491 122.056 120.400 0.274 0.000 2.481 52 K HA 0.385 4.706 4.320 0.002 0.000 0.210 52 K C -0.259 176.313 176.600 -0.046 0.000 1.161 52 K CA 0.005 56.357 56.287 0.109 0.000 1.023 52 K CB 0.939 33.455 32.500 0.027 0.000 0.971 52 K HN 0.560 nan 8.250 nan 0.000 0.577 53 I N 0.781 121.387 120.570 0.060 0.000 2.466 53 I HA 0.269 4.440 4.170 0.002 0.000 0.289 53 I C -0.688 175.492 176.117 0.104 0.000 1.026 53 I CA -0.571 60.719 61.300 -0.018 0.000 1.078 53 I CB 2.219 40.218 38.000 -0.002 0.000 1.249 53 I HN -0.138 nan 8.210 nan 0.000 0.429 54 S N 3.264 118.950 115.700 -0.024 0.000 2.607 54 S HA 0.312 4.783 4.470 0.002 0.000 0.273 54 S C -1.114 173.019 174.600 -0.778 0.000 1.148 54 S CA -0.746 57.269 58.200 -0.308 0.000 0.833 54 S CB 2.461 65.597 63.200 -0.106 0.000 1.130 54 S HN 0.683 nan 8.310 nan 0.000 0.470 55 E N 1.044 120.572 120.200 -1.120 0.000 2.283 55 E HA 0.385 4.735 4.350 0.002 0.000 0.278 55 E C -0.133 176.290 176.600 -0.295 0.000 1.027 55 E CA -0.352 55.536 56.400 -0.852 0.000 0.843 55 E CB 0.497 29.755 29.700 -0.736 0.000 1.062 55 E HN 0.547 nan 8.360 nan 0.000 0.401 56 L N 3.568 124.742 121.223 -0.082 0.000 2.349 56 L HA 0.242 4.583 4.340 0.002 0.000 0.200 56 L C 0.133 177.119 176.870 0.194 0.000 1.064 56 L CA 0.166 55.028 54.840 0.038 0.000 0.821 56 L CB 0.321 42.450 42.059 0.116 0.000 1.027 56 L HN 0.618 nan 8.230 nan 0.000 0.476 57 Y N -0.869 119.448 120.300 0.027 0.000 2.900 57 Y HA 0.140 4.691 4.550 0.003 0.000 0.318 57 Y C 0.558 176.509 175.900 0.084 0.000 1.457 57 Y CA -1.135 56.998 58.100 0.056 0.000 1.082 57 Y CB 0.577 39.086 38.460 0.081 0.000 1.419 57 Y HN -0.087 nan 8.280 nan 0.000 0.459 58 D N 0.407 120.693 120.400 -0.190 0.000 2.160 58 D HA -0.192 4.449 4.640 0.002 0.000 0.189 58 D C 0.785 177.147 176.300 0.102 0.000 1.003 58 D CA 1.947 55.914 54.000 -0.055 0.000 0.846 58 D CB 0.065 40.841 40.800 -0.040 0.000 0.949 58 D HN 0.397 nan 8.370 nan 0.000 0.446 59 R N -0.145 120.440 120.500 0.141 0.000 2.613 59 R HA 0.294 4.635 4.340 0.002 0.000 0.361 59 R C -0.533 175.868 176.300 0.169 0.000 1.072 59 R CA -0.064 56.102 56.100 0.110 0.000 1.089 59 R CB 1.488 31.752 30.300 -0.060 0.000 1.343 59 R HN -0.003 nan 8.270 nan 0.000 0.571 60 V N 0.414 120.465 119.914 0.229 0.000 2.483 60 V HA 0.586 4.707 4.120 0.002 0.000 0.297 60 V C 0.282 176.533 176.094 0.262 0.000 1.027 60 V CA -0.874 61.579 62.300 0.255 0.000 0.855 60 V CB 1.855 33.829 31.823 0.252 0.000 0.995 60 V HN 0.343 nan 8.190 nan 0.000 0.424 61 G N 2.752 111.755 108.800 0.338 0.000 2.489 61 G HA2 0.768 4.729 3.960 0.002 0.000 0.327 61 G HA3 0.768 4.729 3.960 0.002 0.000 0.327 61 G C -1.736 173.331 174.900 0.278 0.000 1.189 61 G CA -0.598 44.678 45.100 0.293 0.000 0.962 61 G HN 0.542 nan 8.290 nan 0.000 0.486 62 F N 0.576 120.431 119.950 -0.158 0.000 2.556 62 F HA 0.742 5.270 4.527 0.002 0.000 0.314 62 F C -0.311 175.270 175.800 -0.365 0.000 1.106 62 F CA -0.764 57.139 58.000 -0.162 0.000 0.911 62 F CB 2.153 41.099 39.000 -0.091 0.000 1.190 62 F HN 0.756 nan 8.300 nan 0.000 0.448 63 A N 4.056 126.394 122.820 -0.802 0.000 2.486 63 A HA 0.975 5.296 4.320 0.002 0.000 0.300 63 A C -1.723 175.298 177.584 -0.938 0.000 1.048 63 A CA -0.110 51.508 52.037 -0.699 0.000 0.696 63 A CB 1.348 20.171 19.000 -0.295 0.000 1.278 63 A HN 1.590 nan 8.150 nan 0.000 0.405 64 A N 0.337 122.624 122.820 -0.888 0.000 2.566 64 A HA 1.016 5.337 4.320 0.002 0.000 0.292 64 A C -0.516 176.609 177.584 -0.764 0.000 1.112 64 A CA -0.087 51.403 52.037 -0.912 0.000 0.707 64 A CB 1.450 19.739 19.000 -1.186 0.000 1.302 64 A HN 2.586 nan 8.150 nan 0.000 0.409 65 A N -0.398 122.145 122.820 -0.462 0.000 2.449 65 A HA 0.990 5.311 4.320 0.002 0.000 0.302 65 A C 0.200 177.822 177.584 0.064 0.000 1.048 65 A CA 0.294 52.228 52.037 -0.171 0.000 0.708 65 A CB 1.194 20.149 19.000 -0.075 0.000 1.274 65 A HN 2.841 nan 8.150 nan 0.000 0.410 66 G N 0.668 109.623 108.800 0.258 0.000 2.247 66 G HA2 0.203 4.164 3.960 0.002 0.000 0.229 66 G HA3 0.203 4.164 3.960 0.002 0.000 0.229 66 G C -0.701 174.393 174.900 0.324 0.000 1.345 66 G CA -0.365 44.893 45.100 0.264 0.000 1.100 66 G HN 0.847 nan 8.290 nan 0.000 0.473 67 K N 0.495 120.993 120.400 0.163 0.000 2.349 67 K HA 0.431 4.752 4.320 0.002 0.000 0.289 67 K C 1.196 177.636 176.600 -0.267 0.000 1.064 67 K CA -0.311 55.975 56.287 -0.001 0.000 0.947 67 K CB 0.253 32.701 32.500 -0.087 0.000 1.007 67 K HN 0.408 nan 8.250 nan 0.000 0.478 68 F N 5.195 124.831 119.950 -0.523 0.000 2.025 68 F HA -0.347 4.181 4.527 0.001 0.000 0.297 68 F C 1.711 177.014 175.800 -0.827 0.000 1.132 68 F CA 2.689 60.038 58.000 -1.083 0.000 1.191 68 F CB -0.476 38.222 39.000 -0.504 0.000 0.963 68 F HN 0.857 nan 8.300 nan 0.000 0.481 69 N N -0.518 117.961 118.700 -0.369 0.000 2.184 69 N HA -0.256 4.485 4.740 0.002 0.000 0.190 69 N C 1.506 176.757 175.510 -0.432 0.000 1.011 69 N CA 1.908 54.744 53.050 -0.357 0.000 0.867 69 N CB -0.676 37.735 38.487 -0.127 0.000 0.993 69 N HN 0.556 nan 8.380 nan 0.000 0.433 70 E N -0.520 119.391 120.200 -0.482 0.000 2.112 70 E HA -0.081 4.270 4.350 0.002 0.000 0.190 70 E C 1.221 177.712 176.600 -0.182 0.000 0.979 70 E CA 1.094 57.184 56.400 -0.518 0.000 0.814 70 E CB -0.106 29.071 29.700 -0.871 0.000 0.762 70 E HN 0.738 nan 8.360 nan 0.000 0.460 71 F N -0.332 119.532 119.950 -0.144 0.000 2.754 71 F HA 0.249 4.776 4.527 0.001 0.000 0.297 71 F C 1.415 177.176 175.800 -0.065 0.000 1.122 71 F CA 0.213 58.213 58.000 -0.000 0.000 1.400 71 F CB -0.313 38.718 39.000 0.051 0.000 1.117 71 F HN -0.163 nan 8.300 nan 0.000 0.587 72 D N 0.709 120.862 120.400 -0.412 0.000 2.123 72 D HA -0.192 4.449 4.640 0.002 0.000 0.200 72 D C 2.081 178.287 176.300 -0.158 0.000 0.976 72 D CA 1.252 55.022 54.000 -0.384 0.000 0.831 72 D CB -0.323 39.953 40.800 -0.874 0.000 0.974 72 D HN 0.177 nan 8.370 nan 0.000 0.469 73 N N -0.161 118.463 118.700 -0.127 0.000 2.061 73 N HA -0.154 4.587 4.740 0.002 0.000 0.193 73 N C 1.613 177.170 175.510 0.079 0.000 1.030 73 N CA 0.821 53.872 53.050 0.001 0.000 0.856 73 N CB -0.168 38.366 38.487 0.077 0.000 1.023 73 N HN 0.187 nan 8.380 nan 0.000 0.424 74 L N 1.511 122.835 121.223 0.169 0.000 2.217 74 L HA 0.006 4.347 4.340 0.002 0.000 0.211 74 L C 2.483 179.414 176.870 0.101 0.000 1.107 74 L CA 1.005 55.992 54.840 0.246 0.000 0.783 74 L CB -0.840 41.412 42.059 0.322 0.000 0.919 74 L HN 0.173 nan 8.230 nan 0.000 0.442 75 R N -0.541 119.869 120.500 -0.150 0.000 2.062 75 R HA -0.094 4.247 4.340 0.002 0.000 0.229 75 R C 2.384 178.533 176.300 -0.252 0.000 1.128 75 R CA 0.969 56.724 56.100 -0.574 0.000 0.960 75 R CB 0.021 29.998 30.300 -0.538 0.000 0.855 75 R HN 0.238 nan 8.270 nan 0.000 0.432 76 R N -0.590 119.837 120.500 -0.122 0.000 2.080 76 R HA -0.095 4.246 4.340 0.002 0.000 0.236 76 R C 2.350 178.630 176.300 -0.033 0.000 1.137 76 R CA 1.534 57.593 56.100 -0.067 0.000 0.943 76 R CB -0.636 29.639 30.300 -0.041 0.000 0.846 76 R HN 0.369 nan 8.270 nan 0.000 0.431 77 G N -0.243 108.556 108.800 -0.001 0.000 2.470 77 G HA2 -0.187 3.774 3.960 0.002 0.000 0.220 77 G HA3 -0.187 3.774 3.960 0.002 0.000 0.220 77 G C 1.380 176.271 174.900 -0.015 0.000 1.121 77 G CA 0.790 45.896 45.100 0.010 0.000 0.766 77 G HN 0.470 nan 8.290 nan 0.000 0.553 78 G N 0.737 109.512 108.800 -0.041 0.000 2.430 78 G HA2 -0.039 3.922 3.960 0.002 0.000 0.216 78 G HA3 -0.039 3.922 3.960 0.002 0.000 0.216 78 G C 1.696 176.591 174.900 -0.008 0.000 1.146 78 G CA 0.391 45.424 45.100 -0.112 0.000 0.793 78 G HN 0.427 nan 8.290 nan 0.000 0.537 79 I N 0.293 120.849 120.570 -0.023 0.000 2.252 79 I HA -0.183 3.988 4.170 0.002 0.000 0.245 79 I C 2.994 179.128 176.117 0.028 0.000 1.102 79 I CA 1.016 62.322 61.300 0.010 0.000 1.385 79 I CB -0.120 37.865 38.000 -0.025 0.000 1.064 79 I HN 0.225 nan 8.210 nan 0.000 0.414 80 Q N -0.134 119.678 119.800 0.020 0.000 2.079 80 Q HA -0.231 4.109 4.340 0.002 0.000 0.200 80 Q C 2.176 178.190 176.000 0.022 0.000 0.974 80 Q CA 1.794 57.606 55.803 0.016 0.000 0.840 80 Q CB -0.245 28.502 28.738 0.015 0.000 0.898 80 Q HN 0.468 nan 8.270 nan 0.000 0.430 81 F N 1.071 120.960 119.950 -0.103 0.000 2.134 81 F HA -0.164 4.365 4.527 0.002 0.000 0.299 81 F C 2.119 177.834 175.800 -0.141 0.000 1.097 81 F CA 1.322 59.249 58.000 -0.122 0.000 1.264 81 F CB -0.220 38.675 39.000 -0.176 0.000 1.001 81 F HN 0.002 nan 8.300 nan 0.000 0.479 82 A N -0.056 122.754 122.820 -0.016 0.000 1.898 82 A HA -0.164 4.157 4.320 0.002 0.000 0.216 82 A C 1.958 179.312 177.584 -0.383 0.000 1.181 82 A CA 1.890 53.761 52.037 -0.276 0.000 0.620 82 A CB -1.022 17.855 19.000 -0.205 0.000 0.819 82 A HN 0.419 nan 8.150 nan 0.000 0.442 83 D N -0.550 119.797 120.400 -0.088 0.000 2.117 83 D HA -0.089 4.552 4.640 0.002 0.000 0.197 83 D C 2.035 178.326 176.300 -0.015 0.000 0.987 83 D CA 1.848 55.887 54.000 0.066 0.000 0.829 83 D CB -0.564 40.283 40.800 0.078 0.000 0.961 83 D HN 0.390 nan 8.370 nan 0.000 0.460 84 T N 0.916 115.405 114.554 -0.108 0.000 2.777 84 T HA -0.087 4.264 4.350 0.002 0.000 0.266 84 T C 1.907 176.527 174.700 -0.133 0.000 1.040 84 T CA 0.772 62.810 62.100 -0.103 0.000 1.141 84 T CB 0.107 68.884 68.868 -0.152 0.000 0.868 84 T HN 0.087 nan 8.240 nan 0.000 0.444 85 R N 0.738 121.060 120.500 -0.297 0.000 2.092 85 R HA 0.045 4.386 4.340 0.002 0.000 0.231 85 R C 2.803 179.082 176.300 -0.034 0.000 1.119 85 R CA 1.236 57.217 56.100 -0.198 0.000 0.970 85 R CB -1.074 28.991 30.300 -0.391 0.000 0.864 85 R HN 0.470 nan 8.270 nan 0.000 0.440 86 G N -0.226 108.522 108.800 -0.087 0.000 2.443 86 G HA2 -0.291 3.670 3.960 0.002 0.000 0.219 86 G HA3 -0.291 3.670 3.960 0.002 0.000 0.219 86 G C 1.294 176.278 174.900 0.140 0.000 1.131 86 G CA 0.266 45.408 45.100 0.070 0.000 0.775 86 G HN 0.301 nan 8.290 nan 0.000 0.547 87 Y N 1.684 121.969 120.300 -0.026 0.000 2.206 87 Y HA 0.259 4.809 4.550 0.001 0.000 0.292 87 Y C 2.818 178.641 175.900 -0.128 0.000 1.123 87 Y CA 0.880 58.951 58.100 -0.048 0.000 1.142 87 Y CB -0.314 38.112 38.460 -0.057 0.000 1.006 87 Y HN 0.203 nan 8.280 nan 0.000 0.518 88 A N -1.258 121.415 122.820 -0.244 0.000 2.067 88 A HA -0.038 4.283 4.320 0.002 0.000 0.219 88 A C 0.747 177.859 177.584 -0.787 0.000 1.158 88 A CA 1.464 53.170 52.037 -0.551 0.000 0.661 88 A CB -0.607 18.017 19.000 -0.626 0.000 0.801 88 A HN 0.556 nan 8.150 nan 0.000 0.452 89 Y N -1.925 118.304 120.300 -0.118 0.000 2.443 89 Y HA 0.527 5.078 4.550 0.002 0.000 0.140 89 Y C -0.039 175.817 175.900 -0.072 0.000 1.476 89 Y CA -0.554 57.492 58.100 -0.090 0.000 1.595 89 Y CB 0.075 38.492 38.460 -0.072 0.000 1.111 89 Y HN 0.159 nan 8.280 nan 0.000 0.340 90 D N -1.410 119.097 120.400 0.180 0.000 2.645 90 D HA 0.358 4.999 4.640 0.002 0.000 0.228 90 D C 0.285 176.676 176.300 0.151 0.000 1.148 90 D CA -0.501 53.564 54.000 0.109 0.000 0.860 90 D CB 1.577 42.420 40.800 0.072 0.000 1.548 90 D HN 0.241 nan 8.370 nan 0.000 0.460 91 R N 0.989 121.604 120.500 0.191 0.000 2.133 91 R HA -0.168 4.173 4.340 0.002 0.000 0.247 91 R C 1.410 177.891 176.300 0.302 0.000 1.151 91 R CA 1.076 57.381 56.100 0.342 0.000 0.971 91 R CB -0.116 30.348 30.300 0.274 0.000 0.866 91 R HN 0.233 nan 8.270 nan 0.000 0.447 92 R N 0.795 121.386 120.500 0.152 0.000 2.339 92 R HA -0.037 4.304 4.340 0.002 0.000 0.199 92 R C 0.771 177.135 176.300 0.106 0.000 1.018 92 R CA 0.842 56.995 56.100 0.087 0.000 1.036 92 R CB 0.049 30.315 30.300 -0.057 0.000 0.899 92 R HN 0.235 nan 8.270 nan 0.000 0.473 93 D N -1.025 119.430 120.400 0.092 0.000 2.360 93 D HA 0.023 4.664 4.640 0.002 0.000 0.210 93 D C -0.340 175.968 176.300 0.012 0.000 1.047 93 D CA 0.260 54.275 54.000 0.025 0.000 0.854 93 D CB 0.603 41.383 40.800 -0.032 0.000 0.936 93 D HN -0.057 nan 8.370 nan 0.000 0.514 94 V N 2.007 121.944 119.914 0.040 0.000 2.488 94 V HA 0.195 4.316 4.120 0.002 0.000 0.277 94 V C 0.748 176.885 176.094 0.072 0.000 1.046 94 V CA 0.062 62.340 62.300 -0.036 0.000 0.986 94 V CB 1.211 32.859 31.823 -0.291 0.000 0.989 94 V HN 0.146 nan 8.190 nan 0.000 0.475 95 T N 1.333 115.922 114.554 0.059 0.000 2.916 95 T HA 0.566 4.917 4.350 0.002 0.000 0.292 95 T C 1.142 175.887 174.700 0.075 0.000 1.055 95 T CA -0.006 62.145 62.100 0.085 0.000 1.009 95 T CB 1.881 70.789 68.868 0.066 0.000 1.118 95 T HN 0.627 nan 8.240 nan 0.000 0.497 96 G N 0.615 109.479 108.800 0.107 0.000 2.418 96 G HA2 -0.176 3.785 3.960 0.002 0.000 0.217 96 G HA3 -0.176 3.785 3.960 0.002 0.000 0.217 96 G C 1.424 176.289 174.900 -0.057 0.000 1.158 96 G CA 0.668 45.839 45.100 0.117 0.000 0.771 96 G HN 0.856 nan 8.290 nan 0.000 0.545 97 R N 0.211 120.661 120.500 -0.082 0.000 2.103 97 R HA -0.166 4.175 4.340 0.002 0.000 0.242 97 R C 2.651 178.796 176.300 -0.258 0.000 1.142 97 R CA 2.049 57.956 56.100 -0.321 0.000 0.960 97 R CB -0.291 29.949 30.300 -0.101 0.000 0.858 97 R HN 0.478 nan 8.270 nan 0.000 0.439 98 Q N -0.287 119.448 119.800 -0.109 0.000 2.119 98 Q HA -0.093 4.248 4.340 0.002 0.000 0.201 98 Q C 2.108 177.994 176.000 -0.190 0.000 0.972 98 Q CA 0.854 56.610 55.803 -0.078 0.000 0.847 98 Q CB 0.047 28.833 28.738 0.080 0.000 0.903 98 Q HN 0.261 nan 8.270 nan 0.000 0.433 99 L N 0.255 121.390 121.223 -0.146 0.000 2.083 99 L HA -0.126 4.215 4.340 0.002 0.000 0.209 99 L C 2.274 179.001 176.870 -0.239 0.000 1.083 99 L CA 1.692 56.378 54.840 -0.256 0.000 0.752 99 L CB -1.493 40.547 42.059 -0.033 0.000 0.899 99 L HN 0.213 nan 8.230 nan 0.000 0.433 100 A N -0.098 122.624 122.820 -0.164 0.000 1.855 100 A HA -0.238 4.083 4.320 0.002 0.000 0.215 100 A C 2.157 179.654 177.584 -0.146 0.000 1.191 100 A CA 1.734 53.697 52.037 -0.123 0.000 0.613 100 A CB -0.707 18.007 19.000 -0.477 0.000 0.829 100 A HN 0.435 nan 8.150 nan 0.000 0.442 101 N N 0.356 118.912 118.700 -0.239 0.000 2.137 101 N HA -0.148 4.593 4.740 0.002 0.000 0.190 101 N C 1.677 177.059 175.510 -0.213 0.000 1.017 101 N CA 1.847 54.781 53.050 -0.194 0.000 0.859 101 N CB -0.348 38.030 38.487 -0.182 0.000 1.002 101 N HN 0.220 nan 8.380 nan 0.000 0.428 102 V N 0.314 120.008 119.914 -0.368 0.000 2.358 102 V HA -0.200 3.921 4.120 0.002 0.000 0.246 102 V C 1.841 177.755 176.094 -0.301 0.000 1.047 102 V CA 1.311 63.316 62.300 -0.492 0.000 1.035 102 V CB -0.818 30.384 31.823 -1.035 0.000 0.658 102 V HN 0.222 nan 8.190 nan 0.000 0.452 103 Y N 0.869 121.050 120.300 -0.198 0.000 2.181 103 Y HA -0.169 4.382 4.550 0.001 0.000 0.288 103 Y C 2.543 178.390 175.900 -0.088 0.000 1.146 103 Y CA 1.014 59.053 58.100 -0.101 0.000 1.164 103 Y CB -1.216 37.224 38.460 -0.033 0.000 0.982 103 Y HN 0.186 nan 8.280 nan 0.000 0.515 104 A N -0.254 122.601 122.820 0.059 0.000 1.865 104 A HA -0.318 4.003 4.320 0.002 0.000 0.217 104 A C 2.158 179.727 177.584 -0.025 0.000 1.191 104 A CA 2.112 54.145 52.037 -0.008 0.000 0.623 104 A CB -0.916 18.058 19.000 -0.043 0.000 0.826 104 A HN 0.427 nan 8.150 nan 0.000 0.444 105 Q N -0.809 118.960 119.800 -0.051 0.000 2.096 105 Q HA -0.124 4.217 4.340 0.002 0.000 0.204 105 Q C 2.206 178.186 176.000 -0.034 0.000 0.982 105 Q CA 2.418 58.190 55.803 -0.051 0.000 0.850 105 Q CB -0.438 28.253 28.738 -0.078 0.000 0.901 105 Q HN 0.735 nan 8.270 nan 0.000 0.422 106 T N 0.132 114.669 114.554 -0.029 0.000 2.732 106 T HA -0.075 4.276 4.350 0.002 0.000 0.261 106 T C 1.733 176.420 174.700 -0.021 0.000 1.040 106 T CA 1.053 63.139 62.100 -0.023 0.000 1.145 106 T CB -0.308 68.565 68.868 0.008 0.000 0.866 106 T HN 0.175 nan 8.240 nan 0.000 0.427 107 L N 0.914 122.145 121.223 0.013 0.000 2.083 107 L HA -0.024 4.317 4.340 0.002 0.000 0.209 107 L C 3.008 179.910 176.870 0.054 0.000 1.083 107 L CA 1.302 56.153 54.840 0.019 0.000 0.752 107 L CB -0.992 41.094 42.059 0.044 0.000 0.899 107 L HN 0.393 nan 8.230 nan 0.000 0.433 108 G N -0.962 107.851 108.800 0.022 0.000 2.440 108 G HA2 -0.261 3.700 3.960 0.002 0.000 0.218 108 G HA3 -0.261 3.700 3.960 0.002 0.000 0.218 108 G C 1.579 176.537 174.900 0.096 0.000 1.154 108 G CA 1.451 46.575 45.100 0.039 0.000 0.767 108 G HN 0.302 nan 8.290 nan 0.000 0.552 109 T N 1.014 115.595 114.554 0.046 0.000 2.851 109 T HA 0.068 4.419 4.350 0.002 0.000 0.262 109 T C 2.413 177.135 174.700 0.037 0.000 1.043 109 T CA 0.617 62.739 62.100 0.037 0.000 1.140 109 T CB -0.085 68.784 68.868 0.001 0.000 0.872 109 T HN 0.242 nan 8.240 nan 0.000 0.446 110 I N 0.555 121.125 120.570 -0.000 0.000 2.208 110 I HA -0.160 4.011 4.170 0.002 0.000 0.245 110 I C 2.132 178.285 176.117 0.060 0.000 1.097 110 I CA 1.390 62.663 61.300 -0.045 0.000 1.363 110 I CB -0.414 37.449 38.000 -0.228 0.000 1.051 110 I HN 0.153 nan 8.210 nan 0.000 0.413 111 F N 1.716 121.668 119.950 0.004 0.000 2.126 111 F HA -0.275 4.253 4.527 0.002 0.000 0.299 111 F C 2.512 178.341 175.800 0.049 0.000 1.096 111 F CA 2.148 60.186 58.000 0.063 0.000 1.255 111 F CB -0.431 38.624 39.000 0.091 0.000 0.997 111 F HN -0.046 nan 8.300 nan 0.000 0.479 112 T N -0.597 114.028 114.554 0.119 0.000 2.978 112 T HA -0.043 4.308 4.350 0.002 0.000 0.262 112 T C 1.512 176.199 174.700 -0.023 0.000 1.063 112 T CA 1.335 63.456 62.100 0.035 0.000 1.140 112 T CB 0.013 68.947 68.868 0.109 0.000 0.886 112 T HN 0.256 nan 8.240 nan 0.000 0.470 113 E N 0.196 120.390 120.200 -0.010 0.000 2.421 113 E HA 0.195 4.546 4.350 0.002 0.000 0.209 113 E C 0.894 177.483 176.600 -0.018 0.000 0.871 113 E CA 0.073 56.466 56.400 -0.013 0.000 1.064 113 E CB 0.123 29.823 29.700 0.001 0.000 1.075 113 E HN 0.413 nan 8.360 nan 0.000 0.513 114 Q N 0.479 120.268 119.800 -0.018 0.000 2.631 114 Q HA 0.218 4.559 4.340 0.002 0.000 0.210 114 Q C 1.237 177.233 176.000 -0.007 0.000 1.094 114 Q CA 0.434 56.237 55.803 -0.000 0.000 1.055 114 Q CB 0.514 29.265 28.738 0.022 0.000 1.261 114 Q HN 0.109 nan 8.270 nan 0.000 0.615 115 A N 0.736 123.563 122.820 0.012 0.000 1.898 115 A HA -0.062 4.259 4.320 0.002 0.000 0.214 115 A C 0.828 178.408 177.584 -0.007 0.000 1.183 115 A CA 1.255 53.293 52.037 0.001 0.000 0.622 115 A CB 0.140 19.147 19.000 0.011 0.000 0.824 115 A HN 0.518 nan 8.150 nan 0.000 0.444 116 K N 0.510 120.925 120.400 0.024 0.000 2.324 116 K HA 0.441 4.762 4.320 0.002 0.000 0.253 116 K C -2.990 173.659 176.600 0.081 0.000 0.932 116 K CA -2.376 53.927 56.287 0.026 0.000 0.799 116 K CB 2.121 34.643 32.500 0.036 0.000 1.154 116 K HN 0.050 nan 8.250 nan 0.000 0.425 117 P HA 0.024 nan 4.420 nan 0.000 0.275 117 P C -0.953 176.550 177.300 0.340 0.000 1.266 117 P CA -0.284 62.923 63.100 0.179 0.000 0.793 117 P CB 0.381 32.179 31.700 0.163 0.000 1.074 118 Y N -0.022 120.377 120.300 0.165 0.000 2.336 118 Y HA 0.129 4.680 4.550 0.001 0.000 0.335 118 Y C 1.092 177.077 175.900 0.142 0.000 1.046 118 Y CA -0.249 57.935 58.100 0.139 0.000 1.198 118 Y CB 0.225 38.777 38.460 0.153 0.000 1.182 118 Y HN 0.335 nan 8.280 nan 0.000 0.502 119 E N 3.541 123.819 120.200 0.131 0.000 1.979 119 E HA 0.351 4.702 4.350 0.002 0.000 0.285 119 E C -0.841 175.843 176.600 0.139 0.000 1.188 119 E CA -0.318 56.135 56.400 0.088 0.000 1.214 119 E CB 0.061 29.774 29.700 0.022 0.000 1.210 119 E HN 0.386 nan 8.360 nan 0.000 0.477 120 V N -1.488 118.560 119.914 0.224 0.000 3.147 120 V HA 0.596 4.717 4.120 0.002 0.000 0.306 120 V C -0.974 175.229 176.094 0.182 0.000 1.209 120 V CA -1.045 61.383 62.300 0.214 0.000 1.023 120 V CB 2.440 34.425 31.823 0.270 0.000 1.059 120 V HN 0.282 nan 8.190 nan 0.000 0.435 121 E N 1.568 121.811 120.200 0.071 0.000 2.292 121 E HA 0.787 5.138 4.350 0.002 0.000 0.272 121 E C -1.733 174.787 176.600 -0.133 0.000 0.881 121 E CA -0.774 55.630 56.400 0.005 0.000 0.754 121 E CB 2.162 31.877 29.700 0.025 0.000 1.201 121 E HN 0.900 nan 8.360 nan 0.000 0.425 122 L N 0.961 122.083 121.223 -0.169 0.000 2.415 122 L HA 0.767 5.108 4.340 0.002 0.000 0.256 122 L C -1.193 175.542 176.870 -0.226 0.000 1.010 122 L CA -1.032 53.615 54.840 -0.322 0.000 0.826 122 L CB 1.538 43.289 42.059 -0.513 0.000 1.405 122 L HN 0.549 nan 8.230 nan 0.000 0.410 123 C N 1.250 120.380 119.300 -0.283 0.000 2.369 123 C HA 0.893 5.354 4.460 0.002 0.000 0.322 123 C C -0.518 174.481 174.990 0.015 0.000 1.258 123 C CA -0.329 58.647 59.018 -0.069 0.000 1.487 123 C CB 1.125 28.881 27.740 0.026 0.000 2.165 123 C HN 0.665 nan 8.230 nan 0.000 0.483 124 V N 5.745 125.770 119.914 0.185 0.000 2.448 124 V HA 0.794 4.915 4.120 0.002 0.000 0.295 124 V C 0.431 176.741 176.094 0.361 0.000 1.025 124 V CA -0.064 62.421 62.300 0.309 0.000 0.859 124 V CB 1.398 33.423 31.823 0.336 0.000 0.988 124 V HN 1.129 nan 8.190 nan 0.000 0.431 125 A N 4.250 127.306 122.820 0.393 0.000 2.365 125 A HA 0.876 5.197 4.320 0.002 0.000 0.318 125 A C -0.640 177.121 177.584 0.294 0.000 1.091 125 A CA -0.608 51.626 52.037 0.328 0.000 0.763 125 A CB 1.550 20.753 19.000 0.337 0.000 1.248 125 A HN 0.803 nan 8.150 nan 0.000 0.442 126 E N 1.320 121.642 120.200 0.203 0.000 2.246 126 E HA 0.542 4.893 4.350 0.002 0.000 0.266 126 E C -0.914 175.733 176.600 0.078 0.000 0.880 126 E CA -0.667 55.827 56.400 0.155 0.000 0.762 126 E CB 1.839 31.633 29.700 0.158 0.000 1.180 126 E HN 0.745 nan 8.360 nan 0.000 0.416 127 V N 0.885 120.831 119.914 0.055 0.000 3.096 127 V HA 0.901 5.022 4.120 0.002 0.000 0.319 127 V C 0.378 176.444 176.094 -0.048 0.000 1.082 127 V CA -0.570 61.733 62.300 0.005 0.000 1.022 127 V CB 1.205 33.037 31.823 0.016 0.000 1.103 127 V HN 0.775 nan 8.190 nan 0.000 0.455 128 A N 0.407 123.198 122.820 -0.048 0.000 2.327 128 A HA 0.438 4.759 4.320 0.002 0.000 0.255 128 A C 0.311 177.858 177.584 -0.063 0.000 1.099 128 A CA -0.395 51.607 52.037 -0.057 0.000 0.801 128 A CB -0.294 18.699 19.000 -0.013 0.000 1.062 128 A HN 0.998 nan 8.150 nan 0.000 0.496 129 H N -0.758 118.355 119.070 0.072 0.000 2.615 129 H HA 0.071 4.628 4.556 0.001 0.000 0.363 129 H C -0.531 174.861 175.328 0.107 0.000 1.148 129 H CA 0.452 56.564 56.048 0.105 0.000 1.401 129 H CB 0.348 30.170 29.762 0.101 0.000 1.461 129 H HN 0.634 nan 8.280 nan 0.000 0.588 130 Y N 0.995 121.396 120.300 0.168 0.000 2.852 130 Y HA -0.044 4.508 4.550 0.004 0.000 0.343 130 Y C 1.406 177.354 175.900 0.080 0.000 1.280 130 Y CA 1.730 59.887 58.100 0.095 0.000 1.604 130 Y CB -0.331 38.177 38.460 0.080 0.000 1.216 130 Y HN 0.963 nan 8.280 nan 0.000 0.541 131 G N 3.547 112.075 108.800 -0.454 0.000 2.284 131 G HA2 -0.257 3.704 3.960 0.002 0.000 0.230 131 G HA3 -0.257 3.704 3.960 0.002 0.000 0.230 131 G C 0.325 175.160 174.900 -0.109 0.000 1.021 131 G CA 0.195 45.117 45.100 -0.296 0.000 0.619 131 G HN 0.610 nan 8.290 nan 0.000 0.510 132 E N 0.695 120.881 120.200 -0.023 0.000 2.376 132 E HA 0.509 4.860 4.350 0.002 0.000 0.254 132 E C 0.170 176.755 176.600 -0.024 0.000 1.213 132 E CA 0.434 56.840 56.400 0.008 0.000 0.945 132 E CB 0.448 30.192 29.700 0.073 0.000 1.057 132 E HN 0.482 nan 8.360 nan 0.000 0.479 133 T N -0.863 113.683 114.554 -0.013 0.000 3.009 133 T HA 0.439 4.790 4.350 0.002 0.000 0.346 133 T C -0.638 174.055 174.700 -0.012 0.000 1.092 133 T CA -0.977 61.108 62.100 -0.025 0.000 1.080 133 T CB 0.537 69.388 68.868 -0.028 0.000 1.037 133 T HN 0.377 nan 8.240 nan 0.000 0.487 134 K N 2.649 123.041 120.400 -0.014 0.000 2.468 134 K HA 0.466 4.787 4.320 0.002 0.000 0.252 134 K C -0.457 176.128 176.600 -0.025 0.000 0.932 134 K CA -0.905 55.376 56.287 -0.009 0.000 0.794 134 K CB 1.812 34.317 32.500 0.009 0.000 1.241 134 K HN 0.531 nan 8.250 nan 0.000 0.428 135 R N 3.664 124.147 120.500 -0.029 0.000 2.484 135 R HA 0.109 4.450 4.340 0.002 0.000 0.293 135 R C -2.192 174.077 176.300 -0.052 0.000 1.023 135 R CA -1.398 54.676 56.100 -0.043 0.000 1.037 135 R CB -0.278 29.990 30.300 -0.053 0.000 0.951 135 R HN 0.411 nan 8.270 nan 0.000 0.418 136 P HA -0.095 nan 4.420 nan 0.000 0.270 136 P C -0.710 176.539 177.300 -0.085 0.000 1.221 136 P CA 0.348 63.415 63.100 -0.054 0.000 0.788 136 P CB 0.546 32.212 31.700 -0.055 0.000 0.904 137 E N 0.250 120.405 120.200 -0.074 0.000 2.293 137 E HA 0.577 4.928 4.350 0.002 0.000 0.270 137 E C -1.021 175.460 176.600 -0.199 0.000 0.879 137 E CA -0.618 55.677 56.400 -0.175 0.000 0.756 137 E CB 1.391 31.044 29.700 -0.078 0.000 1.208 137 E HN 0.241 nan 8.360 nan 0.000 0.428 138 L N 2.466 123.444 121.223 -0.409 0.000 2.401 138 L HA 0.575 4.916 4.340 0.002 0.000 0.266 138 L C -1.403 175.177 176.870 -0.483 0.000 0.991 138 L CA -0.852 53.827 54.840 -0.269 0.000 0.818 138 L CB 1.264 43.202 42.059 -0.201 0.000 1.321 138 L HN 0.524 nan 8.230 nan 0.000 0.413 139 Y N 0.867 121.164 120.300 -0.006 0.000 2.492 139 Y HA 0.612 5.163 4.550 0.001 0.000 0.346 139 Y C -0.416 175.468 175.900 -0.026 0.000 0.997 139 Y CA -0.727 57.362 58.100 -0.018 0.000 1.025 139 Y CB 2.380 40.848 38.460 0.012 0.000 1.263 139 Y HN 0.446 nan 8.280 nan 0.000 0.454 140 R N 2.684 123.242 120.500 0.098 0.000 2.562 140 R HA 0.794 5.135 4.340 0.002 0.000 0.298 140 R C -2.060 174.248 176.300 0.014 0.000 0.961 140 R CA -0.697 55.415 56.100 0.020 0.000 0.881 140 R CB 0.892 31.176 30.300 -0.027 0.000 1.159 140 R HN 0.681 nan 8.270 nan 0.000 0.450 141 I N 3.321 123.877 120.570 -0.024 0.000 2.418 141 I HA 0.220 4.391 4.170 0.002 0.000 0.287 141 I C 0.490 176.558 176.117 -0.082 0.000 1.008 141 I CA -0.419 60.854 61.300 -0.044 0.000 1.104 141 I CB 1.991 39.980 38.000 -0.018 0.000 1.264 141 I HN 0.705 nan 8.210 nan 0.000 0.438 142 T N 1.847 116.315 114.554 -0.144 0.000 2.816 142 T HA 0.241 4.592 4.350 0.002 0.000 0.282 142 T C 1.317 175.881 174.700 -0.227 0.000 0.993 142 T CA -0.122 61.839 62.100 -0.231 0.000 0.994 142 T CB 0.512 69.115 68.868 -0.443 0.000 1.025 142 T HN 0.581 nan 8.240 nan 0.000 0.529 143 Y N -0.400 119.888 120.300 -0.020 0.000 2.274 143 Y HA -0.013 4.538 4.550 0.002 0.000 0.290 143 Y C 2.086 177.934 175.900 -0.087 0.000 1.145 143 Y CA 1.379 59.503 58.100 0.040 0.000 1.203 143 Y CB -1.074 37.454 38.460 0.112 0.000 0.984 143 Y HN 0.657 nan 8.280 nan 0.000 0.533 144 D N 0.672 120.457 120.400 -1.025 0.000 2.218 144 D HA -0.060 4.581 4.640 0.002 0.000 0.204 144 D C 2.049 178.029 176.300 -0.533 0.000 0.976 144 D CA 1.845 55.231 54.000 -1.023 0.000 0.853 144 D CB -0.549 39.617 40.800 -1.057 0.000 0.939 144 D HN 0.644 nan 8.370 nan 0.000 0.481 145 G N -0.822 107.779 108.800 -0.333 0.000 2.159 145 G HA2 -0.232 3.729 3.960 0.002 0.000 0.227 145 G HA3 -0.232 3.729 3.960 0.002 0.000 0.227 145 G C 0.316 175.116 174.900 -0.166 0.000 0.986 145 G CA 0.379 45.377 45.100 -0.171 0.000 0.651 145 G HN 0.393 nan 8.290 nan 0.000 0.523 146 S N -0.105 115.456 115.700 -0.232 0.000 2.585 146 S HA 0.629 5.100 4.470 0.002 0.000 0.273 146 S C 0.233 174.763 174.600 -0.116 0.000 1.339 146 S CA 0.278 58.374 58.200 -0.173 0.000 1.028 146 S CB 2.075 65.148 63.200 -0.210 0.000 0.906 146 S HN 0.878 nan 8.310 nan 0.000 0.528 147 I N 0.926 121.454 120.570 -0.069 0.000 2.608 147 I HA 0.730 4.901 4.170 0.002 0.000 0.295 147 I C -1.013 175.107 176.117 0.005 0.000 1.049 147 I CA -0.818 60.471 61.300 -0.018 0.000 1.063 147 I CB 1.527 39.527 38.000 -0.001 0.000 1.248 147 I HN 0.705 nan 8.210 nan 0.000 0.424 148 A N 4.846 127.687 122.820 0.036 0.000 2.393 148 A HA 0.458 4.779 4.320 0.002 0.000 0.306 148 A C -1.446 176.149 177.584 0.019 0.000 1.050 148 A CA -0.552 51.490 52.037 0.007 0.000 0.724 148 A CB 1.355 20.327 19.000 -0.047 0.000 1.248 148 A HN 0.675 nan 8.150 nan 0.000 0.424 149 D N 2.113 122.489 120.400 -0.041 0.000 2.441 149 D HA 0.254 4.895 4.640 0.002 0.000 0.221 149 D C -0.495 175.647 176.300 -0.263 0.000 1.156 149 D CA 0.159 54.043 54.000 -0.195 0.000 0.896 149 D CB 0.524 41.260 40.800 -0.107 0.000 1.028 149 D HN 0.340 nan 8.370 nan 0.000 0.509 150 E N 3.687 123.689 120.200 -0.331 0.000 2.200 150 E HA 0.212 4.563 4.350 0.002 0.000 0.283 150 E C -1.602 174.755 176.600 -0.404 0.000 1.015 150 E CA -2.030 54.165 56.400 -0.342 0.000 0.819 150 E CB 1.498 31.002 29.700 -0.328 0.000 1.081 150 E HN 0.299 nan 8.360 nan 0.000 0.397 151 P HA -0.014 nan 4.420 nan 0.000 0.220 151 P C 0.346 177.126 177.300 -0.867 0.000 1.152 151 P CA 1.263 63.993 63.100 -0.617 0.000 0.812 151 P CB 0.371 31.707 31.700 -0.607 0.000 0.792 152 H N -3.501 115.305 119.070 -0.440 0.000 2.824 152 H HA 0.321 4.878 4.556 0.002 0.000 0.238 152 H C 0.280 175.366 175.328 -0.405 0.000 0.931 152 H CA -0.057 55.713 56.048 -0.464 0.000 1.090 152 H CB 0.432 29.715 29.762 -0.797 0.000 1.433 152 H HN 0.074 nan 8.280 nan 0.000 0.437 153 F N -1.648 118.144 119.950 -0.264 0.000 2.741 153 F HA 0.696 5.224 4.527 0.001 0.000 0.313 153 F C -1.817 173.897 175.800 -0.142 0.000 1.153 153 F CA -1.503 56.376 58.000 -0.202 0.000 0.931 153 F CB 1.138 40.006 39.000 -0.221 0.000 1.335 153 F HN -0.275 nan 8.300 nan 0.000 0.460 154 V N 1.600 121.569 119.914 0.091 0.000 2.841 154 V HA 0.775 4.896 4.120 0.002 0.000 0.310 154 V C -1.224 174.951 176.094 0.134 0.000 1.090 154 V CA -0.808 61.516 62.300 0.040 0.000 0.930 154 V CB 2.179 33.990 31.823 -0.019 0.000 1.014 154 V HN 0.824 nan 8.190 nan 0.000 0.425 155 V N 5.201 125.181 119.914 0.110 0.000 2.638 155 V HA 0.704 4.825 4.120 0.002 0.000 0.306 155 V C -0.488 175.632 176.094 0.043 0.000 1.052 155 V CA -0.399 61.953 62.300 0.087 0.000 0.885 155 V CB 1.835 33.722 31.823 0.107 0.000 0.999 155 V HN 0.921 nan 8.190 nan 0.000 0.424 156 M N 2.545 122.159 119.600 0.024 0.000 2.520 156 M HA 0.846 5.327 4.480 0.002 0.000 0.283 156 M C -0.035 176.269 176.300 0.006 0.000 1.237 156 M CA -0.310 54.994 55.300 0.007 0.000 0.885 156 M CB 2.573 35.156 32.600 -0.028 0.000 1.727 156 M HN 1.026 nan 8.290 nan 0.000 0.468 157 G N 0.455 109.266 108.800 0.018 0.000 2.712 157 G HA2 0.405 4.366 3.960 0.002 0.000 0.686 157 G HA3 0.405 4.366 3.960 0.002 0.000 0.686 157 G C 0.066 174.985 174.900 0.031 0.000 1.181 157 G CA -0.176 44.939 45.100 0.025 0.000 0.762 157 G HN 1.723 nan 8.290 nan 0.000 0.641 158 G N 0.280 109.101 108.800 0.035 0.000 2.627 158 G HA2 0.220 4.181 3.960 0.002 0.000 0.312 158 G HA3 0.220 4.181 3.960 0.002 0.000 0.312 158 G C 0.830 175.747 174.900 0.029 0.000 1.299 158 G CA 1.609 46.727 45.100 0.031 0.000 0.989 158 G HN 2.745 nan 8.290 nan 0.000 0.547 159 T N -2.068 112.501 114.554 0.024 0.000 2.738 159 T HA 0.574 4.925 4.350 0.002 0.000 0.298 159 T C 1.374 176.087 174.700 0.023 0.000 0.962 159 T CA 0.725 62.839 62.100 0.023 0.000 0.972 159 T CB 1.256 70.135 68.868 0.018 0.000 0.928 159 T HN 1.444 nan 8.240 nan 0.000 0.474 160 T N 0.810 115.381 114.554 0.028 0.000 2.901 160 T HA 0.003 4.354 4.350 0.002 0.000 0.252 160 T C 1.515 176.233 174.700 0.029 0.000 1.035 160 T CA 0.308 62.427 62.100 0.030 0.000 1.142 160 T CB -0.368 68.523 68.868 0.039 0.000 0.869 160 T HN 0.468 nan 8.240 nan 0.000 0.442 161 E N 2.835 123.052 120.200 0.029 0.000 2.149 161 E HA -0.131 4.220 4.350 0.002 0.000 0.215 161 E C -0.278 176.334 176.600 0.018 0.000 1.055 161 E CA 2.314 58.730 56.400 0.027 0.000 0.870 161 E CB -1.737 27.976 29.700 0.022 0.000 0.764 161 E HN 0.500 nan 8.360 nan 0.000 0.463 162 P HA -0.162 nan 4.420 nan 0.000 0.213 162 P C 1.579 178.873 177.300 -0.010 0.000 1.170 162 P CA 1.542 64.642 63.100 0.001 0.000 0.898 162 P CB -0.126 31.575 31.700 0.000 0.000 0.787 163 I N 0.074 120.638 120.570 -0.009 0.000 2.208 163 I HA -0.237 3.934 4.170 0.002 0.000 0.245 163 I C 2.740 178.830 176.117 -0.046 0.000 1.097 163 I CA 1.656 62.939 61.300 -0.029 0.000 1.363 163 I CB -1.069 36.923 38.000 -0.014 0.000 1.051 163 I HN -0.083 nan 8.210 nan 0.000 0.413 164 A N 1.101 123.923 122.820 0.003 0.000 1.902 164 A HA -0.205 4.116 4.320 0.002 0.000 0.217 164 A C 2.116 179.704 177.584 0.007 0.000 1.181 164 A CA 1.907 53.971 52.037 0.045 0.000 0.623 164 A CB -0.662 18.407 19.000 0.116 0.000 0.818 164 A HN 0.421 nan 8.150 nan 0.000 0.443 165 N N 0.469 119.172 118.700 0.005 0.000 2.166 165 N HA -0.103 4.638 4.740 0.002 0.000 0.186 165 N C 1.900 177.388 175.510 -0.036 0.000 1.019 165 N CA 1.518 54.568 53.050 0.001 0.000 0.856 165 N CB -0.577 37.913 38.487 0.005 0.000 0.993 165 N HN 0.473 nan 8.380 nan 0.000 0.426 166 A N 1.011 123.795 122.820 -0.060 0.000 1.902 166 A HA -0.090 4.231 4.320 0.002 0.000 0.217 166 A C 2.179 179.684 177.584 -0.131 0.000 1.181 166 A CA 0.948 52.938 52.037 -0.077 0.000 0.623 166 A CB -0.599 18.357 19.000 -0.074 0.000 0.818 166 A HN 0.138 nan 8.150 nan 0.000 0.443 167 L N -0.198 120.881 121.223 -0.240 0.000 2.046 167 L HA -0.099 4.242 4.340 0.002 0.000 0.208 167 L C 2.322 178.978 176.870 -0.357 0.000 1.077 167 L CA 2.266 56.819 54.840 -0.477 0.000 0.747 167 L CB -0.786 40.642 42.059 -1.052 0.000 0.896 167 L HN 0.488 nan 8.230 nan 0.000 0.432 168 K N -0.835 119.471 120.400 -0.157 0.000 2.057 168 K HA -0.179 4.142 4.320 0.002 0.000 0.207 168 K C 2.053 178.677 176.600 0.040 0.000 1.049 168 K CA 1.359 57.684 56.287 0.063 0.000 0.931 168 K CB -0.009 32.560 32.500 0.114 0.000 0.714 168 K HN 0.292 nan 8.250 nan 0.000 0.440 169 E N -0.130 120.069 120.200 -0.003 0.000 2.072 169 E HA -0.120 4.231 4.350 0.002 0.000 0.191 169 E C 1.546 178.139 176.600 -0.011 0.000 0.985 169 E CA 1.571 57.969 56.400 -0.004 0.000 0.801 169 E CB 0.143 29.834 29.700 -0.016 0.000 0.750 169 E HN 0.376 nan 8.360 nan 0.000 0.452 170 S N -0.813 114.869 115.700 -0.029 0.000 2.554 170 S HA 0.014 4.485 4.470 0.002 0.000 0.226 170 S C 0.269 174.852 174.600 -0.028 0.000 0.980 170 S CA -0.638 57.539 58.200 -0.038 0.000 0.939 170 S CB -0.239 62.928 63.200 -0.055 0.000 0.832 170 S HN 0.178 nan 8.310 nan 0.000 0.486 171 Y N 3.139 123.367 120.300 -0.120 0.000 2.620 171 Y HA 0.429 4.980 4.550 0.001 0.000 0.330 171 Y C 0.063 175.928 175.900 -0.059 0.000 1.186 171 Y CA -0.457 57.584 58.100 -0.097 0.000 1.467 171 Y CB 0.197 38.633 38.460 -0.041 0.000 1.262 171 Y HN 0.366 nan 8.280 nan 0.000 0.550 172 A N 6.184 128.492 122.820 -0.853 0.000 2.343 172 A HA 0.480 4.801 4.320 0.002 0.000 0.308 172 A C -0.775 176.311 177.584 -0.830 0.000 1.092 172 A CA -0.949 50.712 52.037 -0.627 0.000 0.751 172 A CB 0.525 19.337 19.000 -0.313 0.000 1.203 172 A HN 0.823 nan 8.150 nan 0.000 0.452 173 E N 1.986 121.887 120.200 -0.499 0.000 2.373 173 E HA 0.208 4.559 4.350 0.002 0.000 0.267 173 E C -0.098 176.436 176.600 -0.110 0.000 1.032 173 E CA -0.101 56.166 56.400 -0.222 0.000 0.889 173 E CB 0.213 29.896 29.700 -0.028 0.000 0.984 173 E HN 0.702 nan 8.360 nan 0.000 0.425 174 N N -0.088 118.601 118.700 -0.019 0.000 2.735 174 N HA -0.246 4.495 4.740 0.002 0.000 0.248 174 N C -0.566 174.951 175.510 0.011 0.000 1.083 174 N CA 0.101 53.154 53.050 0.006 0.000 0.703 174 N CB -1.252 37.231 38.487 -0.007 0.000 1.005 174 N HN 0.508 nan 8.380 nan 0.000 0.550 175 A N 1.078 123.905 122.820 0.012 0.000 2.386 175 A HA 0.473 4.794 4.320 0.002 0.000 0.248 175 A C 1.045 178.695 177.584 0.109 0.000 1.082 175 A CA 0.249 52.291 52.037 0.009 0.000 0.789 175 A CB 0.511 19.476 19.000 -0.059 0.000 1.025 175 A HN 0.539 nan 8.150 nan 0.000 0.490 176 S N 0.929 116.661 115.700 0.052 0.000 2.584 176 S HA 0.178 4.649 4.470 0.002 0.000 0.270 176 S C 1.051 175.670 174.600 0.032 0.000 1.346 176 S CA 0.129 58.373 58.200 0.075 0.000 1.018 176 S CB 0.434 63.647 63.200 0.022 0.000 0.899 176 S HN 1.326 nan 8.310 nan 0.000 0.542 177 L N 2.260 123.501 121.223 0.031 0.000 2.046 177 L HA -0.040 4.301 4.340 0.002 0.000 0.208 177 L C 2.438 179.188 176.870 -0.201 0.000 1.077 177 L CA 2.584 57.281 54.840 -0.239 0.000 0.747 177 L CB -1.701 40.297 42.059 -0.102 0.000 0.896 177 L HN 0.978 nan 8.230 nan 0.000 0.432 178 T N -1.055 113.444 114.554 -0.093 0.000 2.746 178 T HA -0.163 4.188 4.350 0.002 0.000 0.267 178 T C 1.547 176.196 174.700 -0.084 0.000 1.039 178 T CA 1.444 63.497 62.100 -0.079 0.000 1.142 178 T CB -0.537 68.305 68.868 -0.044 0.000 0.866 178 T HN 0.352 nan 8.240 nan 0.000 0.444 179 D N 1.503 121.859 120.400 -0.073 0.000 2.117 179 D HA 0.027 4.668 4.640 0.002 0.000 0.197 179 D C 2.416 178.661 176.300 -0.092 0.000 0.987 179 D CA 1.262 55.219 54.000 -0.071 0.000 0.829 179 D CB -0.571 40.194 40.800 -0.059 0.000 0.961 179 D HN 0.433 nan 8.370 nan 0.000 0.460 180 A N 0.708 123.453 122.820 -0.125 0.000 1.902 180 A HA -0.141 4.180 4.320 0.002 0.000 0.217 180 A C 2.092 179.594 177.584 -0.136 0.000 1.181 180 A CA 0.982 52.935 52.037 -0.140 0.000 0.623 180 A CB -0.672 18.184 19.000 -0.239 0.000 0.818 180 A HN 0.246 nan 8.150 nan 0.000 0.443 181 L N 0.106 121.234 121.223 -0.159 0.000 2.046 181 L HA -0.126 4.215 4.340 0.002 0.000 0.208 181 L C 2.383 179.206 176.870 -0.079 0.000 1.077 181 L CA 1.901 56.669 54.840 -0.119 0.000 0.747 181 L CB -0.806 41.185 42.059 -0.114 0.000 0.896 181 L HN 0.374 nan 8.230 nan 0.000 0.432 182 R N -0.519 119.937 120.500 -0.073 0.000 2.081 182 R HA -0.119 4.222 4.340 0.002 0.000 0.235 182 R C 2.299 178.565 176.300 -0.057 0.000 1.131 182 R CA 1.877 57.943 56.100 -0.057 0.000 0.960 182 R CB -0.514 29.755 30.300 -0.052 0.000 0.856 182 R HN 0.407 nan 8.270 nan 0.000 0.436 183 I N 0.698 121.229 120.570 -0.065 0.000 2.226 183 I HA -0.266 3.905 4.170 0.002 0.000 0.245 183 I C 2.647 178.723 176.117 -0.067 0.000 1.100 183 I CA 1.283 62.544 61.300 -0.065 0.000 1.374 183 I CB -0.512 37.449 38.000 -0.065 0.000 1.057 183 I HN 0.206 nan 8.210 nan 0.000 0.413 184 A N 0.744 123.526 122.820 -0.064 0.000 1.902 184 A HA -0.141 4.180 4.320 0.002 0.000 0.217 184 A C 2.393 179.949 177.584 -0.047 0.000 1.181 184 A CA 1.890 53.892 52.037 -0.058 0.000 0.623 184 A CB -0.935 18.035 19.000 -0.049 0.000 0.818 184 A HN 0.272 nan 8.150 nan 0.000 0.443 185 V N -0.184 119.705 119.914 -0.042 0.000 2.343 185 V HA -0.214 3.907 4.120 0.002 0.000 0.247 185 V C 2.956 179.031 176.094 -0.032 0.000 1.051 185 V CA 1.824 64.105 62.300 -0.031 0.000 1.036 185 V CB -1.571 30.235 31.823 -0.029 0.000 0.654 185 V HN 0.582 nan 8.190 nan 0.000 0.451 186 A N 0.440 123.236 122.820 -0.040 0.000 1.902 186 A HA -0.078 4.243 4.320 0.002 0.000 0.217 186 A C 2.457 180.015 177.584 -0.043 0.000 1.181 186 A CA 2.159 54.173 52.037 -0.039 0.000 0.623 186 A CB -0.873 18.100 19.000 -0.044 0.000 0.818 186 A HN 0.596 nan 8.150 nan 0.000 0.443 187 A N -0.638 122.147 122.820 -0.058 0.000 1.902 187 A HA -0.048 4.273 4.320 0.002 0.000 0.217 187 A C 2.104 179.663 177.584 -0.042 0.000 1.181 187 A CA 1.596 53.593 52.037 -0.066 0.000 0.623 187 A CB -0.509 18.427 19.000 -0.106 0.000 0.818 187 A HN 0.427 nan 8.150 nan 0.000 0.443 188 L N -0.203 121.000 121.223 -0.033 0.000 2.083 188 L HA -0.112 4.229 4.340 0.002 0.000 0.209 188 L C 2.534 179.396 176.870 -0.013 0.000 1.083 188 L CA 1.728 56.558 54.840 -0.017 0.000 0.752 188 L CB -1.030 41.023 42.059 -0.010 0.000 0.899 188 L HN 0.434 nan 8.230 nan 0.000 0.433 189 R N -0.381 120.109 120.500 -0.016 0.000 2.081 189 R HA -0.059 4.282 4.340 0.002 0.000 0.235 189 R C 1.184 177.477 176.300 -0.012 0.000 1.131 189 R CA 1.118 57.211 56.100 -0.012 0.000 0.960 189 R CB -0.287 30.005 30.300 -0.015 0.000 0.856 189 R HN 0.336 nan 8.270 nan 0.000 0.436 190 A N 1.331 124.142 122.820 -0.016 0.000 3.077 190 A HA 0.411 4.732 4.320 0.002 0.000 0.255 190 A C 0.113 177.691 177.584 -0.010 0.000 1.728 190 A CA 0.254 52.283 52.037 -0.014 0.000 1.383 190 A CB -0.265 18.724 19.000 -0.019 0.000 1.097 190 A HN 0.372 nan 8.150 nan 0.000 0.634 205 V N 0.949 120.864 119.914 0.002 0.000 3.383 205 V HA 0.074 4.195 4.120 0.002 0.000 0.272 205 V C 2.222 178.321 176.094 0.008 0.000 1.181 205 V CA 2.597 64.899 62.300 0.004 0.000 1.171 205 V CB -0.235 31.589 31.823 0.002 0.000 0.800 205 V HN 0.994 nan 8.190 nan 0.000 0.515 206 A N 0.119 122.944 122.820 0.008 0.000 2.070 206 A HA 0.082 4.403 4.320 0.002 0.000 0.202 206 A C 2.121 179.713 177.584 0.013 0.000 1.277 206 A CA 0.778 52.822 52.037 0.011 0.000 0.872 206 A CB -0.068 18.937 19.000 0.008 0.000 0.933 206 A HN 0.566 nan 8.150 nan 0.000 0.475 207 S N -0.716 114.991 115.700 0.011 0.000 2.650 207 S HA 0.356 4.827 4.470 0.002 0.000 0.219 207 S C 0.084 174.695 174.600 0.019 0.000 0.960 207 S CA 0.097 58.305 58.200 0.013 0.000 0.925 207 S CB -0.358 62.848 63.200 0.010 0.000 0.775 207 S HN 0.142 nan 8.310 nan 0.000 0.525 208 L N 1.373 122.608 121.223 0.020 0.000 2.354 208 L HA 0.593 4.934 4.340 0.002 0.000 0.269 208 L C -0.418 176.474 176.870 0.036 0.000 1.005 208 L CA -0.675 54.181 54.840 0.026 0.000 0.819 208 L CB 1.949 44.018 42.059 0.018 0.000 1.311 208 L HN 0.236 nan 8.230 nan 0.000 0.423 209 E N 1.978 122.207 120.200 0.048 0.000 2.185 209 E HA 0.639 4.990 4.350 0.002 0.000 0.261 209 E C -1.878 174.765 176.600 0.072 0.000 0.879 209 E CA -0.427 56.012 56.400 0.064 0.000 0.756 209 E CB 1.644 31.392 29.700 0.081 0.000 1.152 209 E HN 0.380 nan 8.360 nan 0.000 0.416 210 V N 2.438 122.388 119.914 0.061 0.000 2.709 210 V HA 0.880 5.001 4.120 0.002 0.000 0.308 210 V C -0.551 175.566 176.094 0.039 0.000 1.062 210 V CA -0.584 61.752 62.300 0.061 0.000 0.901 210 V CB 1.557 33.396 31.823 0.025 0.000 1.003 210 V HN 0.795 nan 8.190 nan 0.000 0.425 211 A N 3.468 126.327 122.820 0.065 0.000 2.606 211 A HA 1.011 5.332 4.320 0.002 0.000 0.293 211 A C -1.078 176.536 177.584 0.049 0.000 1.082 211 A CA -0.417 51.571 52.037 -0.082 0.000 0.685 211 A CB 2.279 21.154 19.000 -0.209 0.000 1.284 211 A HN 1.771 nan 8.150 nan 0.000 0.408 212 V N -1.636 118.226 119.914 -0.087 0.000 3.114 212 V HA 0.785 4.906 4.120 0.002 0.000 0.308 212 V C -1.038 175.109 176.094 0.089 0.000 1.168 212 V CA -0.864 61.496 62.300 0.101 0.000 1.015 212 V CB 1.708 33.597 31.823 0.110 0.000 1.050 212 V HN 0.826 nan 8.190 nan 0.000 0.433 213 L N 2.171 123.528 121.223 0.223 0.000 2.280 213 L HA 0.544 4.885 4.340 0.002 0.000 0.287 213 L C -0.731 176.227 176.870 0.146 0.000 1.023 213 L CA -0.177 54.804 54.840 0.235 0.000 0.819 213 L CB 1.329 43.569 42.059 0.300 0.000 1.212 213 L HN 0.760 nan 8.230 nan 0.000 0.420 214 D N 2.627 123.098 120.400 0.119 0.000 2.359 214 D HA 0.276 4.917 4.640 0.002 0.000 0.230 214 D C 0.800 177.149 176.300 0.080 0.000 1.118 214 D CA -0.148 53.905 54.000 0.089 0.000 0.844 214 D CB 2.061 42.917 40.800 0.092 0.000 1.059 214 D HN 0.579 nan 8.370 nan 0.000 0.493 215 A N 4.300 127.136 122.820 0.026 0.000 2.070 215 A HA -0.212 4.109 4.320 0.002 0.000 0.220 215 A C 1.937 179.569 177.584 0.080 0.000 1.159 215 A CA 1.000 53.054 52.037 0.028 0.000 0.656 215 A CB -0.296 18.677 19.000 -0.044 0.000 0.800 215 A HN 0.562 nan 8.150 nan 0.000 0.453 216 N N -0.060 118.689 118.700 0.081 0.000 2.166 216 N HA -0.070 4.671 4.740 0.002 0.000 0.186 216 N C 0.751 176.455 175.510 0.324 0.000 1.019 216 N CA 0.482 53.621 53.050 0.148 0.000 0.856 216 N CB -0.233 38.313 38.487 0.099 0.000 0.993 216 N HN 0.327 nan 8.380 nan 0.000 0.426 217 R N 0.885 121.518 120.500 0.221 0.000 2.623 217 R HA -0.005 4.336 4.340 0.002 0.000 0.271 217 R C -1.433 174.970 176.300 0.172 0.000 1.043 217 R CA -0.820 55.376 56.100 0.160 0.000 1.083 217 R CB 0.052 30.418 30.300 0.109 0.000 0.974 217 R HN 0.255 nan 8.270 nan 0.000 0.436 218 P HA -0.140 nan 4.420 nan 0.000 0.216 218 P C 0.783 178.031 177.300 -0.086 0.000 1.153 218 P CA 1.522 64.366 63.100 -0.426 0.000 0.848 218 P CB 0.388 31.807 31.700 -0.467 0.000 0.787 219 R N -1.115 119.376 120.500 -0.015 0.000 3.199 219 R HA 0.224 4.565 4.340 0.002 0.000 0.158 219 R C 0.619 176.956 176.300 0.062 0.000 1.302 219 R CA -0.171 55.950 56.100 0.035 0.000 1.139 219 R CB 0.462 30.758 30.300 -0.006 0.000 1.304 219 R HN -0.141 nan 8.270 nan 0.000 0.483 220 R N 1.349 121.875 120.500 0.044 0.000 2.351 220 R HA 0.221 4.562 4.340 0.002 0.000 0.321 220 R C 0.530 176.908 176.300 0.129 0.000 1.182 220 R CA 0.210 56.355 56.100 0.075 0.000 1.011 220 R CB 1.288 31.627 30.300 0.064 0.000 1.048 220 R HN 0.394 nan 8.270 nan 0.000 0.490 221 A N 4.245 127.160 122.820 0.159 0.000 2.015 221 A HA -0.136 4.185 4.320 0.002 0.000 0.219 221 A C 0.636 178.352 177.584 0.219 0.000 1.163 221 A CA 0.500 52.642 52.037 0.175 0.000 0.646 221 A CB -0.152 18.950 19.000 0.169 0.000 0.806 221 A HN 0.633 nan 8.150 nan 0.000 0.448 222 F N 2.039 122.056 119.950 0.111 0.000 2.571 222 F HA 0.313 4.840 4.527 0.001 0.000 0.384 222 F C 0.842 176.705 175.800 0.105 0.000 1.058 222 F CA 0.045 58.120 58.000 0.125 0.000 1.200 222 F CB 0.389 39.454 39.000 0.109 0.000 1.077 222 F HN 0.322 nan 8.300 nan 0.000 0.558 223 R N 5.608 125.818 120.500 -0.483 0.000 2.564 223 R HA 0.563 4.904 4.340 0.002 0.000 0.284 223 R C -1.334 174.695 176.300 -0.452 0.000 1.031 223 R CA -1.087 54.828 56.100 -0.308 0.000 0.904 223 R CB 1.465 31.711 30.300 -0.090 0.000 1.199 223 R HN 0.551 nan 8.270 nan 0.000 0.443 224 R N 2.779 123.130 120.500 -0.248 0.000 2.254 224 R HA 0.373 4.714 4.340 0.002 0.000 0.318 224 R C -0.269 175.994 176.300 -0.061 0.000 1.031 224 R CA -0.482 55.533 56.100 -0.141 0.000 0.905 224 R CB 1.135 31.436 30.300 0.002 0.000 1.050 224 R HN 0.535 nan 8.270 nan 0.000 0.456 225 I N 2.546 123.088 120.570 -0.046 0.000 2.297 225 I HA 0.135 4.306 4.170 0.002 0.000 0.291 225 I C 0.522 176.638 176.117 -0.003 0.000 1.033 225 I CA -0.060 61.228 61.300 -0.021 0.000 1.253 225 I CB 1.427 39.412 38.000 -0.024 0.000 1.396 225 I HN 0.515 nan 8.210 nan 0.000 0.476 226 T N 3.524 118.080 114.554 0.004 0.000 2.916 226 T HA 0.668 5.019 4.350 0.002 0.000 0.292 226 T C 0.810 175.516 174.700 0.010 0.000 1.055 226 T CA 0.453 62.560 62.100 0.012 0.000 1.009 226 T CB 1.664 70.544 68.868 0.021 0.000 1.118 226 T HN 0.907 nan 8.240 nan 0.000 0.497 227 G N 2.777 111.584 108.800 0.011 0.000 2.692 227 G HA2 -0.362 3.599 3.960 0.002 0.000 0.339 227 G HA3 -0.362 3.599 3.960 0.002 0.000 0.339 227 G C 1.442 176.345 174.900 0.006 0.000 1.226 227 G CA 1.275 46.381 45.100 0.009 0.000 0.979 227 G HN 1.116 nan 8.290 nan 0.000 0.549 228 S N 0.914 116.617 115.700 0.006 0.000 2.368 228 S HA 0.059 4.530 4.470 0.002 0.000 0.225 228 S C 2.825 177.426 174.600 0.001 0.000 1.030 228 S CA 2.327 60.529 58.200 0.004 0.000 0.999 228 S CB -0.663 62.540 63.200 0.005 0.000 0.844 228 S HN 1.462 nan 8.310 nan 0.000 0.459 229 A N 1.358 124.179 122.820 0.002 0.000 1.902 229 A HA -0.045 4.276 4.320 0.002 0.000 0.217 229 A C 2.101 179.682 177.584 -0.006 0.000 1.181 229 A CA 1.300 53.337 52.037 -0.001 0.000 0.623 229 A CB -0.717 18.282 19.000 -0.000 0.000 0.818 229 A HN 0.405 nan 8.150 nan 0.000 0.443 230 L N -0.259 120.961 121.223 -0.005 0.000 2.046 230 L HA -0.171 4.170 4.340 0.002 0.000 0.208 230 L C 2.490 179.355 176.870 -0.008 0.000 1.077 230 L CA 2.708 57.543 54.840 -0.008 0.000 0.747 230 L CB -0.960 41.097 42.059 -0.003 0.000 0.896 230 L HN 0.554 nan 8.230 nan 0.000 0.432 231 Q N -0.425 119.372 119.800 -0.004 0.000 2.084 231 Q HA -0.130 4.211 4.340 0.002 0.000 0.202 231 Q C 2.127 178.123 176.000 -0.007 0.000 0.978 231 Q CA 2.098 57.898 55.803 -0.005 0.000 0.844 231 Q CB -0.369 28.367 28.738 -0.002 0.000 0.898 231 Q HN 0.554 nan 8.270 nan 0.000 0.426 232 A N 0.329 123.145 122.820 -0.006 0.000 1.877 232 A HA -0.125 4.196 4.320 0.002 0.000 0.216 232 A C 2.079 179.656 177.584 -0.011 0.000 1.186 232 A CA 1.464 53.496 52.037 -0.007 0.000 0.620 232 A CB -0.846 18.151 19.000 -0.005 0.000 0.822 232 A HN 0.471 nan 8.150 nan 0.000 0.443 233 L N -0.672 120.542 121.223 -0.015 0.000 2.265 233 L HA -0.131 4.210 4.340 0.002 0.000 0.215 233 L C 2.160 179.015 176.870 -0.024 0.000 1.117 233 L CA 0.640 55.467 54.840 -0.022 0.000 0.782 233 L CB -0.390 41.651 42.059 -0.030 0.000 0.914 233 L HN 0.378 nan 8.230 nan 0.000 0.441 234 L N -1.448 119.763 121.223 -0.020 0.000 2.375 234 L HA 0.046 4.387 4.340 0.002 0.000 0.215 234 L C 1.246 178.106 176.870 -0.017 0.000 1.108 234 L CA -0.259 54.569 54.840 -0.020 0.000 0.830 234 L CB -0.045 42.004 42.059 -0.017 0.000 0.959 234 L HN -0.042 nan 8.230 nan 0.000 0.457 235 V N 0.000 119.906 119.914 -0.014 0.000 2.409 235 V HA 0.000 4.121 4.120 0.002 0.000 0.244 235 V CA 0.000 62.293 62.300 -0.012 0.000 1.235 235 V CB 0.000 31.817 31.823 -0.010 0.000 1.184 235 V HN 0.000 nan 8.190 nan 0.000 0.556