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 1om3_1_L DATA FIRST_RESID 2 DATA SEQUENCE VVMTQSPSTL SASVGDTITI TcRASQSIET WLAWYQQKPG KAPKLLIYKA DATA SEQUENCE STLKTGVPSR FSGSGSGTEF TLTISGLQFD DFATYHcQHY AGYSATFGQG DATA SEQUENCE TRVEIKRTVA APSVFIFPPS DEQLKSGTAS VVcLLNNFYP REAKVQWKVD DATA SEQUENCE NALQSGNSQE SVTEQDSKDS TYSLSSTLTL SKADYEKHKV YAcEVTHQGL DATA SEQUENCE SSPVTKSFNR GE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.072 176.094 -0.036 0.000 1.182 2 V CA 0.000 62.261 62.300 -0.066 0.000 1.235 2 V CB 0.000 31.695 31.823 -0.214 0.000 1.184 3 V N 5.575 125.474 119.914 -0.025 0.000 2.472 3 V HA 0.611 4.731 4.120 0.000 0.000 0.290 3 V C -0.028 176.062 176.094 -0.006 0.000 1.037 3 V CA -0.516 61.785 62.300 0.001 0.000 0.908 3 V CB 1.930 33.763 31.823 0.016 0.000 0.985 3 V HN 0.771 nan 8.190 nan 0.000 0.454 4 M N 3.599 123.206 119.600 0.011 0.000 2.149 4 M HA 0.415 4.895 4.480 0.000 0.000 0.342 4 M C -0.298 176.032 176.300 0.051 0.000 1.068 4 M CA -0.213 55.095 55.300 0.013 0.000 0.991 4 M CB 1.202 33.798 32.600 -0.006 0.000 1.596 4 M HN 0.547 nan 8.290 nan 0.000 0.439 5 T N 3.098 117.689 114.554 0.061 0.000 2.788 5 T HA 0.393 4.743 4.350 0.000 0.000 0.296 5 T C -0.078 174.687 174.700 0.109 0.000 1.009 5 T CA -0.500 61.648 62.100 0.081 0.000 0.949 5 T CB 1.381 70.291 68.868 0.070 0.000 0.946 5 T HN 0.520 nan 8.240 nan 0.000 0.453 6 Q N 2.349 122.226 119.800 0.129 0.000 2.241 6 Q HA 0.604 4.944 4.340 0.000 0.000 0.254 6 Q C -0.465 175.626 176.000 0.151 0.000 0.917 6 Q CA -0.527 55.382 55.803 0.175 0.000 0.919 6 Q CB 0.921 29.784 28.738 0.208 0.000 1.237 6 Q HN 0.831 nan 8.270 nan 0.000 0.434 7 S N 2.931 118.725 115.700 0.157 0.000 2.564 7 S HA 0.717 5.187 4.470 0.000 0.000 0.274 7 S C -2.807 171.857 174.600 0.108 0.000 1.124 7 S CA -1.340 56.929 58.200 0.117 0.000 0.869 7 S CB 2.062 65.316 63.200 0.089 0.000 1.105 7 S HN 0.437 nan 8.310 nan 0.000 0.472 8 P HA 0.379 nan 4.420 nan 0.000 0.277 8 P C 0.418 177.771 177.300 0.089 0.000 1.271 8 P CA -0.518 62.628 63.100 0.076 0.000 0.795 8 P CB 0.724 32.461 31.700 0.061 0.000 1.101 9 S N -1.223 114.523 115.700 0.076 0.000 2.383 9 S HA -0.009 4.461 4.470 0.000 0.000 0.227 9 S C 0.784 175.431 174.600 0.078 0.000 1.026 9 S CA 1.275 59.521 58.200 0.077 0.000 0.981 9 S CB -0.317 62.918 63.200 0.058 0.000 0.818 9 S HN 0.581 nan 8.310 nan 0.000 0.472 10 T N 1.136 115.733 114.554 0.071 0.000 2.881 10 T HA 0.589 4.939 4.350 0.000 0.000 0.290 10 T C -1.342 173.412 174.700 0.090 0.000 1.000 10 T CA -0.418 61.731 62.100 0.081 0.000 0.978 10 T CB 1.958 70.858 68.868 0.054 0.000 0.997 10 T HN 0.079 nan 8.240 nan 0.000 0.443 11 L N 2.713 124.005 121.223 0.116 0.000 2.343 11 L HA 0.606 4.946 4.340 0.000 0.000 0.278 11 L C -0.480 176.486 176.870 0.161 0.000 0.996 11 L CA -0.301 54.604 54.840 0.109 0.000 0.831 11 L CB 1.411 43.515 42.059 0.075 0.000 1.232 11 L HN 0.558 nan 8.230 nan 0.000 0.413 12 S N 3.975 119.774 115.700 0.166 0.000 2.438 12 S HA 0.854 5.324 4.470 0.000 0.000 0.293 12 S C -0.111 174.595 174.600 0.177 0.000 1.141 12 S CA -0.347 57.987 58.200 0.224 0.000 1.080 12 S CB 1.368 64.725 63.200 0.263 0.000 0.978 12 S HN 0.758 nan 8.310 nan 0.000 0.479 13 A N 2.943 125.897 122.820 0.222 0.000 2.552 13 A HA 0.913 5.233 4.320 0.000 0.000 0.288 13 A C -0.552 177.159 177.584 0.212 0.000 1.193 13 A CA -0.756 51.382 52.037 0.168 0.000 0.713 13 A CB 1.322 20.383 19.000 0.102 0.000 1.305 13 A HN 0.604 nan 8.150 nan 0.000 0.424 14 S N -0.885 114.894 115.700 0.132 0.000 2.638 14 S HA 0.579 5.049 4.470 0.000 0.000 0.302 14 S C -0.362 174.294 174.600 0.093 0.000 1.096 14 S CA -0.583 57.669 58.200 0.087 0.000 0.953 14 S CB 1.625 64.830 63.200 0.008 0.000 1.107 14 S HN 0.819 nan 8.310 nan 0.000 0.503 15 V N 2.037 121.948 119.914 -0.006 0.000 2.557 15 V HA 0.355 4.475 4.120 0.000 0.000 0.301 15 V C 1.494 177.539 176.094 -0.081 0.000 1.026 15 V CA 1.505 63.742 62.300 -0.105 0.000 1.137 15 V CB -0.344 31.286 31.823 -0.322 0.000 0.917 15 V HN 1.336 nan 8.190 nan 0.000 0.484 16 G N 3.390 112.134 108.800 -0.094 0.000 2.213 16 G HA2 -0.179 3.781 3.960 0.000 0.000 0.226 16 G HA3 -0.179 3.781 3.960 0.000 0.000 0.226 16 G C -0.063 174.782 174.900 -0.091 0.000 0.992 16 G CA 0.003 45.052 45.100 -0.085 0.000 0.632 16 G HN 0.674 nan 8.290 nan 0.000 0.511 17 D N 1.110 121.454 120.400 -0.093 0.000 2.357 17 D HA 0.502 5.142 4.640 0.000 0.000 0.242 17 D C 0.497 176.717 176.300 -0.134 0.000 1.153 17 D CA 0.680 54.624 54.000 -0.093 0.000 0.918 17 D CB 0.807 41.563 40.800 -0.073 0.000 1.181 17 D HN 0.075 nan 8.370 nan 0.000 0.435 18 T N 0.543 115.026 114.554 -0.119 0.000 2.749 18 T HA 0.516 4.866 4.350 0.000 0.000 0.287 18 T C 0.228 174.845 174.700 -0.138 0.000 0.970 18 T CA -0.624 61.390 62.100 -0.144 0.000 0.980 18 T CB 0.290 69.086 68.868 -0.119 0.000 0.924 18 T HN 0.293 nan 8.240 nan 0.000 0.456 19 I N 0.353 120.815 120.570 -0.180 0.000 2.892 19 I HA 0.993 5.163 4.170 0.000 0.000 0.306 19 I C -0.252 175.750 176.117 -0.192 0.000 1.078 19 I CA -1.028 60.173 61.300 -0.164 0.000 1.032 19 I CB 1.387 39.284 38.000 -0.172 0.000 1.229 19 I HN 0.809 nan 8.210 nan 0.000 0.435 20 T N 0.121 114.583 114.554 -0.153 0.000 2.886 20 T HA 0.810 5.160 4.350 0.000 0.000 0.292 20 T C -0.699 173.920 174.700 -0.135 0.000 1.012 20 T CA -0.544 61.458 62.100 -0.163 0.000 0.982 20 T CB 1.310 70.115 68.868 -0.106 0.000 1.018 20 T HN 1.162 nan 8.240 nan 0.000 0.451 21 I N 1.982 122.440 120.570 -0.188 0.000 2.433 21 I HA 0.615 4.785 4.170 0.000 0.000 0.292 21 I C 0.436 176.576 176.117 0.039 0.000 1.001 21 I CA -0.667 60.584 61.300 -0.083 0.000 1.119 21 I CB 1.366 39.282 38.000 -0.140 0.000 1.289 21 I HN 1.022 nan 8.210 nan 0.000 0.438 22 T N 3.611 118.265 114.554 0.168 0.000 2.867 22 T HA 0.450 4.800 4.350 0.000 0.000 0.282 22 T C -0.587 174.336 174.700 0.373 0.000 1.000 22 T CA -0.319 61.933 62.100 0.253 0.000 1.042 22 T CB 1.232 70.191 68.868 0.152 0.000 0.973 22 T HN 0.856 nan 8.240 nan 0.000 0.465 23 c N 3.969 122.828 118.600 0.430 0.000 2.396 23 c HA 0.708 5.278 4.570 0.000 0.000 0.321 23 c C -0.198 174.063 174.090 0.285 0.000 1.233 23 c CA -0.787 55.726 56.329 0.306 0.000 1.440 23 c CB 0.283 42.883 42.510 0.149 0.000 2.110 23 c HN 0.985 nan 8.230 nan 0.000 0.473 24 R N 3.901 124.514 120.500 0.188 0.000 2.514 24 R HA 0.743 5.083 4.340 0.000 0.000 0.301 24 R C -0.260 176.111 176.300 0.118 0.000 0.962 24 R CA -0.169 56.033 56.100 0.170 0.000 0.882 24 R CB 1.561 31.929 30.300 0.113 0.000 1.143 24 R HN 0.896 nan 8.270 nan 0.000 0.452 25 A N 1.570 124.469 122.820 0.132 0.000 2.282 25 A HA 0.269 4.589 4.320 0.000 0.000 0.319 25 A C 0.850 178.453 177.584 0.032 0.000 1.121 25 A CA -0.330 51.735 52.037 0.046 0.000 0.836 25 A CB 1.188 20.210 19.000 0.037 0.000 1.146 25 A HN 0.924 nan 8.150 nan 0.000 0.494 26 S N -0.015 115.681 115.700 -0.006 0.000 2.470 26 S HA 0.078 4.548 4.470 0.000 0.000 0.225 26 S C 0.560 175.159 174.600 -0.002 0.000 1.006 26 S CA 0.794 58.993 58.200 -0.000 0.000 0.934 26 S CB -0.379 62.817 63.200 -0.007 0.000 0.778 26 S HN 0.863 nan 8.310 nan 0.000 0.517 27 Q N -0.193 119.599 119.800 -0.013 0.000 2.626 27 Q HA 0.608 4.948 4.340 0.000 0.000 0.300 27 Q C -1.051 174.955 176.000 0.010 0.000 0.988 27 Q CA -0.981 54.821 55.803 -0.002 0.000 0.761 27 Q CB 1.074 29.806 28.738 -0.009 0.000 1.494 27 Q HN -0.002 nan 8.270 nan 0.000 0.439 28 S N 0.221 115.940 115.700 0.031 0.000 2.533 28 S HA 0.199 4.669 4.470 0.000 0.000 0.282 28 S C 0.567 175.216 174.600 0.082 0.000 1.304 28 S CA -0.237 58.001 58.200 0.064 0.000 1.063 28 S CB 0.081 63.315 63.200 0.057 0.000 0.881 28 S HN 0.681 nan 8.310 nan 0.000 0.493 29 I N 1.656 122.303 120.570 0.128 0.000 3.877 29 I HA 0.450 4.620 4.170 0.000 0.000 0.332 29 I C 0.865 177.108 176.117 0.211 0.000 1.525 29 I CA -0.315 61.091 61.300 0.178 0.000 1.146 29 I CB -1.772 36.290 38.000 0.103 0.000 1.137 29 I HN 0.862 nan 8.210 nan 0.000 0.424 30 E N 1.162 121.446 120.200 0.140 0.000 3.533 30 E HA -0.424 3.926 4.350 0.000 0.000 0.457 30 E C 1.271 177.860 176.600 -0.018 0.000 1.598 30 E CA 2.717 59.120 56.400 0.005 0.000 1.248 30 E CB -1.695 27.951 29.700 -0.091 0.000 1.278 30 E HN 0.708 nan 8.360 nan 0.000 0.395 31 T N -0.838 113.510 114.554 -0.343 0.000 3.262 31 T HA 0.245 4.596 4.350 0.000 0.000 0.300 31 T C -0.957 173.508 174.700 -0.391 0.000 0.959 31 T CA -0.046 61.902 62.100 -0.253 0.000 0.936 31 T CB -0.209 68.467 68.868 -0.319 0.000 1.169 31 T HN 0.264 nan 8.240 nan 0.000 0.532 32 W N 2.358 123.535 121.300 -0.205 0.000 1.606 32 W HA 0.614 5.274 4.660 0.000 0.000 0.455 32 W C -0.288 175.686 176.519 -0.909 0.000 0.711 32 W CA -0.974 55.971 57.345 -0.667 0.000 1.876 32 W CB -0.061 28.971 29.460 -0.713 0.000 1.776 32 W HN 0.182 nan 8.180 nan 0.000 0.229 33 L N 2.286 123.240 121.223 -0.449 0.000 2.436 33 L HA 0.863 5.204 4.340 0.000 0.000 0.268 33 L C -0.518 176.282 176.870 -0.117 0.000 0.974 33 L CA -0.626 53.939 54.840 -0.460 0.000 0.826 33 L CB 1.478 43.030 42.059 -0.846 0.000 1.291 33 L HN 0.132 nan 8.230 nan 0.000 0.406 34 A N 3.392 126.154 122.820 -0.097 0.000 2.380 34 A HA 0.810 5.130 4.320 0.000 0.000 0.315 34 A C -2.083 175.297 177.584 -0.340 0.000 1.101 34 A CA -0.436 51.564 52.037 -0.062 0.000 0.771 34 A CB 0.869 19.874 19.000 0.009 0.000 1.287 34 A HN 0.722 nan 8.150 nan 0.000 0.436 35 W N 0.338 121.554 121.300 -0.140 0.000 2.587 35 W HA 0.651 5.311 4.660 0.000 0.000 0.324 35 W C -1.170 175.230 176.519 -0.198 0.000 1.040 35 W CA 0.011 57.339 57.345 -0.027 0.000 1.222 35 W CB 1.499 30.997 29.460 0.062 0.000 1.381 35 W HN 0.610 nan 8.180 nan 0.000 0.483 36 Y N 1.205 121.801 120.300 0.493 0.000 2.485 36 Y HA 0.364 4.914 4.550 0.000 0.000 0.345 36 Y C 0.098 176.181 175.900 0.306 0.000 0.998 36 Y CA -1.330 56.979 58.100 0.348 0.000 1.059 36 Y CB 1.906 40.556 38.460 0.316 0.000 1.234 36 Y HN 0.288 nan 8.280 nan 0.000 0.461 37 Q N 2.607 122.560 119.800 0.256 0.000 2.245 37 Q HA 0.414 4.754 4.340 0.000 0.000 0.256 37 Q C -1.412 174.593 176.000 0.009 0.000 0.942 37 Q CA -0.781 54.974 55.803 -0.079 0.000 0.896 37 Q CB 1.753 30.405 28.738 -0.144 0.000 1.272 37 Q HN 0.806 nan 8.270 nan 0.000 0.442 38 Q N 2.834 122.585 119.800 -0.080 0.000 2.289 38 Q HA 0.380 4.720 4.340 0.000 0.000 0.270 38 Q C -1.681 174.303 176.000 -0.027 0.000 1.038 38 Q CA -0.610 55.203 55.803 0.016 0.000 0.812 38 Q CB 1.766 30.598 28.738 0.155 0.000 1.300 38 Q HN 0.507 nan 8.270 nan 0.000 0.427 39 K N 3.262 123.664 120.400 0.004 0.000 2.118 39 K HA 0.522 4.842 4.320 0.000 0.000 0.254 39 K C -2.518 174.103 176.600 0.035 0.000 0.961 39 K CA -2.033 54.269 56.287 0.024 0.000 0.876 39 K CB 1.145 33.668 32.500 0.038 0.000 1.077 39 K HN 0.410 nan 8.250 nan 0.000 0.440 40 P HA -0.087 nan 4.420 nan 0.000 0.261 40 P C 0.529 177.849 177.300 0.034 0.000 1.173 40 P CA 1.032 64.159 63.100 0.046 0.000 0.760 40 P CB 0.317 32.052 31.700 0.059 0.000 0.783 41 G N 1.275 110.089 108.800 0.024 0.000 2.189 41 G HA2 -0.237 3.723 3.960 0.000 0.000 0.267 41 G HA3 -0.237 3.723 3.960 0.000 0.000 0.267 41 G C 0.196 175.102 174.900 0.009 0.000 0.975 41 G CA 0.235 45.344 45.100 0.015 0.000 0.644 41 G HN 0.521 nan 8.290 nan 0.000 0.537 42 K N -0.049 120.358 120.400 0.011 0.000 2.306 42 K HA 0.827 5.147 4.320 0.000 0.000 0.236 42 K C 0.415 177.012 176.600 -0.004 0.000 1.013 42 K CA -0.150 56.141 56.287 0.007 0.000 0.857 42 K CB 1.533 34.043 32.500 0.016 0.000 1.214 42 K HN 0.625 nan 8.250 nan 0.000 0.449 43 A N 1.984 124.800 122.820 -0.008 0.000 2.371 43 A HA 0.436 4.756 4.320 0.000 0.000 0.257 43 A C -2.140 175.440 177.584 -0.006 0.000 1.089 43 A CA -0.983 51.040 52.037 -0.022 0.000 0.794 43 A CB -0.577 18.412 19.000 -0.019 0.000 1.029 43 A HN 0.330 nan 8.150 nan 0.000 0.488 44 P HA 0.195 nan 4.420 nan 0.000 0.269 44 P C -0.795 176.566 177.300 0.100 0.000 1.217 44 P CA 0.280 63.398 63.100 0.031 0.000 0.783 44 P CB 0.357 31.997 31.700 -0.100 0.000 0.898 45 K N 1.279 121.791 120.400 0.187 0.000 2.443 45 K HA 0.434 4.754 4.320 0.000 0.000 0.252 45 K C -0.963 175.796 176.600 0.266 0.000 0.933 45 K CA -1.076 55.317 56.287 0.175 0.000 0.792 45 K CB 1.756 34.301 32.500 0.075 0.000 1.185 45 K HN 0.222 nan 8.250 nan 0.000 0.425 46 L N 3.904 125.268 121.223 0.235 0.000 2.416 46 L HA 0.153 4.493 4.340 0.000 0.000 0.272 46 L C -0.004 176.859 176.870 -0.011 0.000 1.161 46 L CA 0.507 55.371 54.840 0.039 0.000 0.845 46 L CB 0.242 42.322 42.059 0.035 0.000 1.119 46 L HN 0.791 nan 8.230 nan 0.000 0.464 47 L N 4.618 125.806 121.223 -0.060 0.000 2.541 47 L HA 0.346 4.686 4.340 0.000 0.000 0.187 47 L C -0.028 176.855 176.870 0.020 0.000 1.098 47 L CA 0.137 54.940 54.840 -0.063 0.000 0.846 47 L CB 0.133 42.117 42.059 -0.125 0.000 1.151 47 L HN 0.424 nan 8.230 nan 0.000 0.492 48 I N -0.824 119.796 120.570 0.083 0.000 2.647 48 I HA 0.463 4.633 4.170 0.000 0.000 0.295 48 I C -0.911 175.312 176.117 0.177 0.000 1.078 48 I CA -0.940 60.424 61.300 0.106 0.000 1.048 48 I CB 1.433 39.555 38.000 0.203 0.000 1.239 48 I HN 0.220 nan 8.210 nan 0.000 0.421 49 Y N 0.466 120.820 120.300 0.090 0.000 2.677 49 Y HA 0.680 5.230 4.550 0.000 0.000 0.334 49 Y C 0.453 176.457 175.900 0.173 0.000 1.154 49 Y CA -1.805 56.375 58.100 0.133 0.000 1.070 49 Y CB 0.849 39.362 38.460 0.089 0.000 1.294 49 Y HN 0.559 nan 8.280 nan 0.000 0.475 50 K N 0.812 121.479 120.400 0.444 0.000 3.035 50 K HA -0.310 4.011 4.320 0.000 0.000 0.262 50 K C 0.814 177.452 176.600 0.063 0.000 1.024 50 K CA 1.005 57.423 56.287 0.219 0.000 0.748 50 K CB -1.474 31.149 32.500 0.205 0.000 1.247 50 K HN 1.699 nan 8.250 nan 0.000 0.482 51 A N -2.122 120.768 122.820 0.116 0.000 3.275 51 A HA -0.367 3.953 4.320 0.000 0.000 0.241 51 A C 1.278 178.979 177.584 0.196 0.000 0.607 51 A CA 2.991 55.152 52.037 0.206 0.000 1.181 51 A CB -1.972 17.201 19.000 0.289 0.000 1.304 51 A HN 1.231 nan 8.150 nan 0.000 0.682 52 S N -3.046 112.692 115.700 0.062 0.000 2.684 52 S HA 0.369 4.839 4.470 0.000 0.000 0.268 52 S C 0.343 174.899 174.600 -0.073 0.000 1.075 52 S CA 1.063 59.274 58.200 0.018 0.000 1.184 52 S CB 0.102 63.306 63.200 0.007 0.000 1.129 52 S HN 0.938 nan 8.310 nan 0.000 0.630 53 T N 3.458 117.892 114.554 -0.200 0.000 2.749 53 T HA 0.475 4.825 4.350 0.000 0.000 0.295 53 T C -0.485 173.972 174.700 -0.405 0.000 0.936 53 T CA -0.238 61.652 62.100 -0.351 0.000 1.060 53 T CB 0.956 69.483 68.868 -0.567 0.000 0.904 53 T HN 0.403 nan 8.240 nan 0.000 0.500 54 L N 4.243 125.350 121.223 -0.194 0.000 2.319 54 L HA 0.372 4.712 4.340 0.000 0.000 0.280 54 L C 0.576 177.428 176.870 -0.030 0.000 1.099 54 L CA -0.489 54.302 54.840 -0.083 0.000 0.828 54 L CB 0.487 42.539 42.059 -0.012 0.000 1.150 54 L HN 0.452 nan 8.230 nan 0.000 0.442 55 K N 3.036 123.472 120.400 0.061 0.000 2.401 55 K HA 0.093 4.413 4.320 0.000 0.000 0.278 55 K C -0.166 176.489 176.600 0.092 0.000 1.018 55 K CA -0.143 56.242 56.287 0.165 0.000 0.981 55 K CB 0.534 33.139 32.500 0.175 0.000 0.933 55 K HN 0.789 nan 8.250 nan 0.000 0.477 56 T N 0.865 115.476 114.554 0.095 0.000 2.946 56 T HA 0.206 4.556 4.350 0.000 0.000 0.311 56 T C 1.127 175.859 174.700 0.053 0.000 1.063 56 T CA 0.187 62.325 62.100 0.064 0.000 1.139 56 T CB 0.779 69.683 68.868 0.059 0.000 0.994 56 T HN 0.863 nan 8.240 nan 0.000 0.547 57 G N 1.403 110.232 108.800 0.047 0.000 2.217 57 G HA2 -0.231 3.729 3.960 0.000 0.000 0.246 57 G HA3 -0.231 3.729 3.960 0.000 0.000 0.246 57 G C 0.091 175.021 174.900 0.049 0.000 0.990 57 G CA -0.138 44.989 45.100 0.045 0.000 0.627 57 G HN 1.096 nan 8.290 nan 0.000 0.522 58 V N 2.988 122.930 119.914 0.048 0.000 2.461 58 V HA 0.430 4.550 4.120 0.000 0.000 0.275 58 V C -1.355 174.806 176.094 0.112 0.000 1.047 58 V CA -1.329 60.998 62.300 0.046 0.000 0.955 58 V CB 1.200 33.019 31.823 -0.008 0.000 0.988 58 V HN 0.154 nan 8.190 nan 0.000 0.471 59 P HA 0.003 nan 4.420 nan 0.000 0.263 59 P C 0.872 178.302 177.300 0.215 0.000 1.175 59 P CA 0.244 63.472 63.100 0.213 0.000 0.761 59 P CB 0.453 32.326 31.700 0.289 0.000 0.794 60 S N 3.212 118.975 115.700 0.105 0.000 2.547 60 S HA -0.164 4.306 4.470 0.000 0.000 0.235 60 S C 1.466 176.075 174.600 0.015 0.000 0.980 60 S CA 0.359 58.596 58.200 0.061 0.000 0.941 60 S CB -0.660 62.556 63.200 0.026 0.000 0.763 60 S HN 0.579 nan 8.310 nan 0.000 0.532 61 R N 0.045 120.527 120.500 -0.031 0.000 2.280 61 R HA 0.137 4.477 4.340 0.000 0.000 0.207 61 R C -0.472 175.630 176.300 -0.329 0.000 1.043 61 R CA 0.291 56.273 56.100 -0.196 0.000 1.006 61 R CB -0.477 29.657 30.300 -0.278 0.000 0.885 61 R HN 0.405 nan 8.270 nan 0.000 0.467 62 F N 1.978 121.883 119.950 -0.075 0.000 2.404 62 F HA 0.300 4.827 4.527 0.000 0.000 0.345 62 F C 0.373 176.111 175.800 -0.102 0.000 1.110 62 F CA -0.253 57.684 58.000 -0.106 0.000 1.130 62 F CB 1.680 40.642 39.000 -0.064 0.000 1.129 62 F HN 0.097 nan 8.300 nan 0.000 0.500 63 S N 1.522 117.232 115.700 0.017 0.000 2.556 63 S HA 0.917 5.387 4.470 0.000 0.000 0.271 63 S C -0.777 173.781 174.600 -0.070 0.000 1.135 63 S CA -0.855 57.333 58.200 -0.019 0.000 0.858 63 S CB 1.748 64.923 63.200 -0.042 0.000 1.114 63 S HN 0.926 nan 8.310 nan 0.000 0.468 64 G N 0.391 109.181 108.800 -0.016 0.000 2.571 64 G HA2 0.749 4.709 3.960 0.000 0.000 0.304 64 G HA3 0.749 4.709 3.960 0.000 0.000 0.304 64 G C -0.805 174.142 174.900 0.079 0.000 1.314 64 G CA -0.517 44.604 45.100 0.034 0.000 0.975 64 G HN 1.556 nan 8.290 nan 0.000 0.485 65 S N -0.760 115.014 115.700 0.124 0.000 2.638 65 S HA 0.973 5.443 4.470 0.000 0.000 0.274 65 S C -0.100 174.571 174.600 0.119 0.000 1.157 65 S CA -0.196 58.059 58.200 0.091 0.000 0.826 65 S CB 1.845 65.052 63.200 0.012 0.000 1.139 65 S HN 2.589 nan 8.310 nan 0.000 0.474 66 G N -0.001 108.781 108.800 -0.030 0.000 2.357 66 G HA2 0.470 4.430 3.960 0.000 0.000 0.643 66 G HA3 0.470 4.430 3.960 0.000 0.000 0.643 66 G C -0.730 173.888 174.900 -0.469 0.000 1.358 66 G CA -0.091 44.818 45.100 -0.318 0.000 0.986 66 G HN 2.252 nan 8.290 nan 0.000 0.620 67 S N -1.004 114.237 115.700 -0.765 0.000 2.588 67 S HA 0.974 5.444 4.470 0.000 0.000 0.269 67 S C 1.007 175.319 174.600 -0.480 0.000 1.157 67 S CA 0.703 58.615 58.200 -0.481 0.000 0.824 67 S CB 1.380 64.456 63.200 -0.207 0.000 1.126 67 S HN 3.057 nan 8.310 nan 0.000 0.464 68 G N 1.641 110.368 108.800 -0.123 0.000 2.889 68 G HA2 -0.347 3.613 3.960 0.000 0.000 0.308 68 G HA3 -0.347 3.613 3.960 0.000 0.000 0.308 68 G C 0.906 175.866 174.900 0.099 0.000 1.248 68 G CA 1.491 46.578 45.100 -0.022 0.000 0.982 68 G HN 2.298 nan 8.290 nan 0.000 0.571 69 T N -1.610 112.941 114.554 -0.005 0.000 3.040 69 T HA 0.569 4.919 4.350 0.000 0.000 0.266 69 T C 0.364 175.135 174.700 0.118 0.000 1.005 69 T CA 1.276 63.455 62.100 0.131 0.000 0.906 69 T CB 1.036 69.941 68.868 0.062 0.000 1.082 69 T HN 0.665 nan 8.240 nan 0.000 0.531 70 E N 0.193 120.255 120.200 -0.231 0.000 2.241 70 E HA 0.624 4.974 4.350 0.000 0.000 0.263 70 E C -1.849 174.473 176.600 -0.463 0.000 0.882 70 E CA -0.752 55.557 56.400 -0.151 0.000 0.769 70 E CB 1.229 30.870 29.700 -0.100 0.000 1.185 70 E HN 0.298 nan 8.360 nan 0.000 0.415 71 F N 1.197 121.216 119.950 0.114 0.000 2.588 71 F HA 0.545 5.072 4.527 0.000 0.000 0.310 71 F C -0.215 175.762 175.800 0.296 0.000 1.082 71 F CA -0.683 57.436 58.000 0.199 0.000 0.929 71 F CB 2.616 41.748 39.000 0.220 0.000 1.254 71 F HN 0.161 nan 8.300 nan 0.000 0.455 72 T N 3.138 117.939 114.554 0.413 0.000 2.876 72 T HA 0.591 4.941 4.350 0.000 0.000 0.289 72 T C -1.537 173.139 174.700 -0.040 0.000 1.014 72 T CA -0.535 61.682 62.100 0.194 0.000 0.986 72 T CB 1.953 70.845 68.868 0.040 0.000 1.021 72 T HN 0.431 nan 8.240 nan 0.000 0.458 73 L N 3.113 124.005 121.223 -0.552 0.000 2.307 73 L HA 0.762 5.102 4.340 0.000 0.000 0.284 73 L C 0.002 176.578 176.870 -0.490 0.000 1.023 73 L CA 0.009 54.320 54.840 -0.881 0.000 0.810 73 L CB 1.489 42.511 42.059 -1.728 0.000 1.231 73 L HN 0.810 nan 8.230 nan 0.000 0.423 74 T N 4.207 118.550 114.554 -0.352 0.000 2.848 74 T HA 0.691 5.041 4.350 0.000 0.000 0.285 74 T C -0.876 173.635 174.700 -0.314 0.000 0.995 74 T CA -0.487 61.441 62.100 -0.286 0.000 0.970 74 T CB 0.774 69.526 68.868 -0.193 0.000 0.976 74 T HN 0.362 nan 8.240 nan 0.000 0.441 75 I N 3.721 124.064 120.570 -0.378 0.000 2.355 75 I HA 0.480 4.650 4.170 0.000 0.000 0.288 75 I C 0.549 176.438 176.117 -0.379 0.000 0.999 75 I CA -0.909 60.086 61.300 -0.509 0.000 1.163 75 I CB 0.783 38.394 38.000 -0.649 0.000 1.316 75 I HN 0.918 nan 8.210 nan 0.000 0.454 76 S N 4.098 119.594 115.700 -0.340 0.000 2.835 76 S HA 0.621 5.091 4.470 0.000 0.000 0.286 76 S C 0.812 175.280 174.600 -0.220 0.000 1.194 76 S CA -0.000 58.060 58.200 -0.233 0.000 1.031 76 S CB 0.376 63.473 63.200 -0.173 0.000 1.216 76 S HN 1.546 nan 8.310 nan 0.000 0.502 77 G N 2.506 111.181 108.800 -0.209 0.000 3.030 77 G HA2 -0.160 3.800 3.960 0.000 0.000 0.233 77 G HA3 -0.160 3.800 3.960 0.000 0.000 0.233 77 G C -0.527 174.247 174.900 -0.209 0.000 1.091 77 G CA -1.052 43.945 45.100 -0.172 0.000 1.113 77 G HN 0.551 nan 8.290 nan 0.000 0.556 78 L N 0.682 121.762 121.223 -0.238 0.000 2.601 78 L HA 0.282 4.622 4.340 0.000 0.000 0.277 78 L C 0.949 177.700 176.870 -0.199 0.000 1.219 78 L CA 1.052 55.713 54.840 -0.298 0.000 0.915 78 L CB 0.468 42.312 42.059 -0.358 0.000 1.160 78 L HN 0.637 nan 8.230 nan 0.000 0.494 79 Q N 2.556 122.265 119.800 -0.153 0.000 2.241 79 Q HA 0.246 4.586 4.340 0.000 0.000 0.262 79 Q C 0.775 176.853 176.000 0.130 0.000 1.014 79 Q CA -0.657 55.138 55.803 -0.013 0.000 0.885 79 Q CB 1.155 29.923 28.738 0.050 0.000 1.311 79 Q HN 0.538 nan 8.270 nan 0.000 0.461 80 F N 0.592 120.706 119.950 0.274 0.000 2.120 80 F HA -0.292 4.235 4.527 0.000 0.000 0.300 80 F C 1.819 177.836 175.800 0.362 0.000 1.095 80 F CA 1.813 60.030 58.000 0.362 0.000 1.249 80 F CB 0.032 39.128 39.000 0.159 0.000 0.995 80 F HN 0.723 nan 8.300 nan 0.000 0.480 81 D N -0.069 120.569 120.400 0.396 0.000 2.265 81 D HA -0.175 4.465 4.640 0.000 0.000 0.208 81 D C 1.459 177.924 176.300 0.275 0.000 0.977 81 D CA 1.301 55.473 54.000 0.288 0.000 0.871 81 D CB -0.168 40.764 40.800 0.219 0.000 0.925 81 D HN 0.180 nan 8.370 nan 0.000 0.485 82 D N -0.860 119.675 120.400 0.225 0.000 2.347 82 D HA -0.052 4.588 4.640 0.000 0.000 0.213 82 D C -0.084 176.278 176.300 0.104 0.000 0.985 82 D CA 0.143 54.250 54.000 0.179 0.000 0.879 82 D CB -0.156 40.617 40.800 -0.046 0.000 0.919 82 D HN 0.266 nan 8.370 nan 0.000 0.526 83 F N 1.228 121.303 119.950 0.209 0.000 2.471 83 F HA 0.408 4.935 4.527 -0.000 0.000 0.365 83 F C 0.944 176.840 175.800 0.159 0.000 1.095 83 F CA -0.181 57.935 58.000 0.194 0.000 1.174 83 F CB 0.585 39.681 39.000 0.159 0.000 1.105 83 F HN -0.151 nan 8.300 nan 0.000 0.535 84 A N 1.797 124.767 122.820 0.249 0.000 2.410 84 A HA 0.628 4.949 4.320 0.000 0.000 0.300 84 A C -0.942 176.603 177.584 -0.065 0.000 1.077 84 A CA -0.937 51.120 52.037 0.034 0.000 0.610 84 A CB 0.412 19.329 19.000 -0.138 0.000 1.371 84 A HN 0.345 nan 8.150 nan 0.000 0.510 85 T N 0.971 115.410 114.554 -0.192 0.000 2.837 85 T HA 0.617 4.967 4.350 0.000 0.000 0.285 85 T C -1.337 173.049 174.700 -0.524 0.000 0.984 85 T CA 0.507 62.469 62.100 -0.230 0.000 1.049 85 T CB 0.127 68.893 68.868 -0.169 0.000 0.947 85 T HN 0.340 nan 8.240 nan 0.000 0.472 86 Y N 1.684 121.922 120.300 -0.103 0.000 2.364 86 Y HA 0.466 5.016 4.550 0.000 0.000 0.340 86 Y C 0.344 176.228 175.900 -0.026 0.000 0.975 86 Y CA -0.909 57.211 58.100 0.034 0.000 1.089 86 Y CB 1.253 39.805 38.460 0.154 0.000 1.192 86 Y HN 0.703 nan 8.280 nan 0.000 0.454 87 H N 0.805 120.190 119.070 0.526 0.000 2.538 87 H HA 0.578 5.134 4.556 0.000 0.000 0.353 87 H C -0.592 175.015 175.328 0.465 0.000 1.109 87 H CA -1.106 55.222 56.048 0.466 0.000 1.192 87 H CB 1.166 31.174 29.762 0.410 0.000 1.555 87 H HN 0.860 nan 8.280 nan 0.000 0.518 88 c N 2.334 121.091 118.600 0.260 0.000 2.358 88 c HA 0.716 5.286 4.570 0.000 0.000 0.354 88 c C -0.428 173.611 174.090 -0.085 0.000 1.183 88 c CA -0.541 55.588 56.329 -0.333 0.000 2.150 88 c CB 1.062 42.978 42.510 -0.989 0.000 2.361 88 c HN 0.857 nan 8.230 nan 0.000 0.535 89 Q N 1.579 121.221 119.800 -0.262 0.000 2.280 89 Q HA 0.226 4.566 4.340 0.000 0.000 0.259 89 Q C -1.522 174.308 176.000 -0.283 0.000 0.964 89 Q CA -0.138 55.459 55.803 -0.342 0.000 0.844 89 Q CB 1.386 29.864 28.738 -0.434 0.000 1.334 89 Q HN 1.083 nan 8.270 nan 0.000 0.423 90 H N 5.283 124.130 119.070 -0.371 0.000 2.690 90 H HA 0.281 4.837 4.556 0.000 0.000 0.314 90 H C -1.426 173.741 175.328 -0.268 0.000 1.069 90 H CA 0.191 56.032 56.048 -0.344 0.000 1.436 90 H CB 0.323 29.924 29.762 -0.267 0.000 1.462 90 H HN 0.605 nan 8.280 nan 0.000 0.511 91 Y N 2.382 122.236 120.300 -0.744 0.000 2.659 91 Y HA 0.668 5.218 4.550 0.000 0.000 0.333 91 Y C -0.251 175.102 175.900 -0.912 0.000 1.064 91 Y CA -0.823 56.824 58.100 -0.755 0.000 1.141 91 Y CB 1.265 39.475 38.460 -0.417 0.000 1.316 91 Y HN 0.522 nan 8.280 nan 0.000 0.509 92 A N -0.394 122.051 122.820 -0.625 0.000 2.381 92 A HA 0.460 4.780 4.320 0.000 0.000 0.218 92 A C 1.234 178.407 177.584 -0.684 0.000 2.810 92 A CA 0.281 51.829 52.037 -0.816 0.000 1.564 92 A CB -1.076 17.315 19.000 -1.015 0.000 0.368 92 A HN 2.267 nan 8.150 nan 0.000 0.558 93 G N -0.053 108.469 108.800 -0.464 0.000 2.498 93 G HA2 -0.451 3.509 3.960 0.000 0.000 0.229 93 G HA3 -0.451 3.509 3.960 0.000 0.000 0.229 93 G C 1.114 175.904 174.900 -0.184 0.000 1.156 93 G CA 1.353 46.291 45.100 -0.270 0.000 0.680 93 G HN 1.708 nan 8.290 nan 0.000 0.512 94 Y N 0.989 121.233 120.300 -0.093 0.000 2.269 94 Y HA 0.520 5.070 4.550 0.000 0.000 0.294 94 Y C 1.275 177.151 175.900 -0.040 0.000 1.120 94 Y CA 0.888 58.954 58.100 -0.056 0.000 1.159 94 Y CB -0.390 38.045 38.460 -0.041 0.000 1.024 94 Y HN 1.092 nan 8.280 nan 0.000 0.532 95 S N -0.010 115.557 115.700 -0.223 0.000 2.563 95 S HA 0.807 5.277 4.470 0.000 0.000 0.279 95 S C -1.110 173.384 174.600 -0.178 0.000 1.155 95 S CA -0.447 57.725 58.200 -0.046 0.000 0.928 95 S CB 1.191 64.517 63.200 0.210 0.000 1.107 95 S HN 0.796 nan 8.310 nan 0.000 0.462 96 A N 1.688 124.439 122.820 -0.115 0.000 2.355 96 A HA 0.974 5.294 4.320 0.000 0.000 0.324 96 A C 0.024 177.561 177.584 -0.078 0.000 1.117 96 A CA -0.528 51.402 52.037 -0.177 0.000 0.785 96 A CB 1.729 20.591 19.000 -0.231 0.000 1.254 96 A HN 1.733 nan 8.150 nan 0.000 0.453 97 T N 0.382 114.865 114.554 -0.118 0.000 2.933 97 T HA 0.687 5.037 4.350 0.000 0.000 0.305 97 T C -1.399 173.201 174.700 -0.166 0.000 1.092 97 T CA -0.377 61.707 62.100 -0.028 0.000 1.008 97 T CB 0.405 69.312 68.868 0.065 0.000 1.102 97 T HN 0.365 nan 8.240 nan 0.000 0.469 98 F N 1.856 121.818 119.950 0.020 0.000 2.458 98 F HA 0.690 5.217 4.527 -0.000 0.000 0.330 98 F C 1.455 177.280 175.800 0.042 0.000 1.082 98 F CA -0.267 57.747 58.000 0.024 0.000 0.995 98 F CB 1.453 40.452 39.000 -0.003 0.000 1.170 98 F HN 0.888 nan 8.300 nan 0.000 0.478 99 G N 0.732 109.670 108.800 0.229 0.000 2.647 99 G HA2 0.129 4.089 3.960 0.000 0.000 0.271 99 G HA3 0.129 4.089 3.960 0.000 0.000 0.271 99 G C 0.545 175.592 174.900 0.245 0.000 1.300 99 G CA -0.340 44.876 45.100 0.194 0.000 0.997 99 G HN 0.688 nan 8.290 nan 0.000 0.533 100 Q N -0.439 119.477 119.800 0.193 0.000 2.424 100 Q HA 0.285 4.625 4.340 0.000 0.000 0.204 100 Q C 0.780 176.897 176.000 0.195 0.000 0.933 100 Q CA 0.977 56.882 55.803 0.170 0.000 0.929 100 Q CB 0.051 28.859 28.738 0.118 0.000 1.037 100 Q HN 1.864 nan 8.270 nan 0.000 0.511 101 G N 0.296 109.226 108.800 0.217 0.000 2.697 101 G HA2 -0.113 3.847 3.960 0.000 0.000 0.686 101 G HA3 -0.113 3.847 3.960 0.000 0.000 0.686 101 G C -1.027 173.930 174.900 0.095 0.000 1.179 101 G CA -0.301 44.865 45.100 0.110 0.000 0.765 101 G HN 0.138 nan 8.290 nan 0.000 0.649 102 T N 1.430 116.036 114.554 0.087 0.000 2.847 102 T HA 0.582 4.932 4.350 0.000 0.000 0.291 102 T C 0.344 175.129 174.700 0.142 0.000 0.998 102 T CA -0.576 61.608 62.100 0.141 0.000 0.967 102 T CB 1.267 70.257 68.868 0.203 0.000 0.954 102 T HN 0.752 nan 8.240 nan 0.000 0.441 103 R N 3.342 123.916 120.500 0.124 0.000 2.229 103 R HA 0.602 4.942 4.340 0.000 0.000 0.328 103 R C -1.126 175.291 176.300 0.195 0.000 1.009 103 R CA -0.420 55.764 56.100 0.140 0.000 0.864 103 R CB 0.528 30.891 30.300 0.104 0.000 1.085 103 R HN 0.388 nan 8.270 nan 0.000 0.453 104 V N 5.653 125.721 119.914 0.257 0.000 2.370 104 V HA 0.284 4.404 4.120 0.000 0.000 0.279 104 V C -0.093 176.263 176.094 0.436 0.000 1.029 104 V CA -0.397 62.070 62.300 0.278 0.000 0.870 104 V CB 1.119 33.061 31.823 0.198 0.000 0.984 104 V HN 0.921 nan 8.190 nan 0.000 0.451 105 E N 3.796 124.282 120.200 0.476 0.000 2.392 105 E HA 0.645 4.995 4.350 0.000 0.000 0.269 105 E C -1.275 175.562 176.600 0.395 0.000 0.924 105 E CA -0.901 55.782 56.400 0.471 0.000 0.784 105 E CB 2.176 32.118 29.700 0.404 0.000 1.292 105 E HN 0.271 nan 8.360 nan 0.000 0.447 106 I N 1.636 122.214 120.570 0.013 0.000 2.471 106 I HA 0.136 4.306 4.170 0.000 0.000 0.286 106 I C 0.627 176.742 176.117 -0.002 0.000 1.079 106 I CA -0.490 60.692 61.300 -0.196 0.000 1.398 106 I CB 0.135 37.860 38.000 -0.458 0.000 1.403 106 I HN 0.606 nan 8.210 nan 0.000 0.530 107 K N 5.806 126.219 120.400 0.023 0.000 2.350 107 K HA 0.475 4.795 4.320 0.000 0.000 0.279 107 K C 0.153 176.621 176.600 -0.221 0.000 1.027 107 K CA -0.263 56.015 56.287 -0.014 0.000 0.969 107 K CB 0.553 33.088 32.500 0.058 0.000 0.954 107 K HN 0.869 nan 8.250 nan 0.000 0.474 108 R N 0.314 120.523 120.500 -0.485 0.000 2.810 108 R HA 0.367 4.707 4.340 0.000 0.000 0.266 108 R C -1.050 175.029 176.300 -0.369 0.000 1.061 108 R CA -0.855 54.975 56.100 -0.451 0.000 0.943 108 R CB 0.006 29.987 30.300 -0.532 0.000 1.237 108 R HN 0.575 nan 8.270 nan 0.000 0.459 109 T N -1.126 113.320 114.554 -0.180 0.000 2.860 109 T HA 0.312 4.662 4.350 0.000 0.000 0.299 109 T C 0.473 175.239 174.700 0.109 0.000 1.045 109 T CA -0.796 61.294 62.100 -0.016 0.000 1.071 109 T CB 0.751 69.625 68.868 0.010 0.000 0.985 109 T HN 0.352 nan 8.240 nan 0.000 0.537 110 V N 1.826 121.878 119.914 0.230 0.000 2.540 110 V HA 0.423 4.543 4.120 0.000 0.000 0.297 110 V C 0.754 177.013 176.094 0.274 0.000 1.024 110 V CA 0.121 62.625 62.300 0.340 0.000 1.105 110 V CB -0.440 31.527 31.823 0.239 0.000 0.938 110 V HN 1.207 nan 8.190 nan 0.000 0.482 111 A N 5.054 128.085 122.820 0.352 0.000 2.335 111 A HA 0.833 5.153 4.320 0.000 0.000 0.304 111 A C 0.126 177.843 177.584 0.221 0.000 1.118 111 A CA -0.237 51.946 52.037 0.243 0.000 0.757 111 A CB 1.189 20.306 19.000 0.196 0.000 1.188 111 A HN 1.274 nan 8.150 nan 0.000 0.460 112 A N 4.169 127.072 122.820 0.138 0.000 2.445 112 A HA 0.632 4.952 4.320 0.000 0.000 0.242 112 A C -2.219 175.341 177.584 -0.040 0.000 1.075 112 A CA -1.042 51.002 52.037 0.013 0.000 0.777 112 A CB -0.400 18.630 19.000 0.051 0.000 1.013 112 A HN 0.603 nan 8.150 nan 0.000 0.493 113 P HA 0.177 nan 4.420 nan 0.000 0.275 113 P C -0.483 176.793 177.300 -0.039 0.000 1.227 113 P CA -0.126 62.944 63.100 -0.050 0.000 0.781 113 P CB 0.839 32.363 31.700 -0.293 0.000 0.906 114 S N 1.213 116.941 115.700 0.046 0.000 2.528 114 S HA 0.283 4.753 4.470 0.000 0.000 0.277 114 S C 0.246 174.755 174.600 -0.151 0.000 1.297 114 S CA -0.458 57.711 58.200 -0.053 0.000 1.052 114 S CB 0.261 63.553 63.200 0.154 0.000 0.917 114 S HN 0.211 nan 8.310 nan 0.000 0.492 115 V N 4.447 124.064 119.914 -0.495 0.000 2.495 115 V HA 0.620 4.740 4.120 0.000 0.000 0.298 115 V C -0.911 174.749 176.094 -0.723 0.000 1.031 115 V CA -0.617 61.443 62.300 -0.399 0.000 0.871 115 V CB 0.823 32.484 31.823 -0.270 0.000 0.988 115 V HN 0.788 nan 8.190 nan 0.000 0.432 116 F N 3.237 123.133 119.950 -0.090 0.000 2.574 116 F HA 0.648 5.175 4.527 0.000 0.000 0.313 116 F C -0.282 175.336 175.800 -0.304 0.000 1.130 116 F CA -0.701 57.160 58.000 -0.232 0.000 0.936 116 F CB 2.089 40.927 39.000 -0.270 0.000 1.219 116 F HN 0.358 nan 8.300 nan 0.000 0.445 117 I N 3.383 123.828 120.570 -0.207 0.000 2.493 117 I HA 0.679 4.849 4.170 0.000 0.000 0.298 117 I C -1.461 174.479 176.117 -0.296 0.000 0.998 117 I CA -0.944 60.317 61.300 -0.064 0.000 1.137 117 I CB 1.330 39.431 38.000 0.167 0.000 1.310 117 I HN 0.506 nan 8.210 nan 0.000 0.445 118 F N 7.756 127.845 119.950 0.232 0.000 2.499 118 F HA 0.611 5.138 4.527 0.000 0.000 0.333 118 F C -2.126 173.654 175.800 -0.033 0.000 1.138 118 F CA -2.393 55.645 58.000 0.063 0.000 0.945 118 F CB 1.775 40.812 39.000 0.061 0.000 1.181 118 F HN 0.357 nan 8.300 nan 0.000 0.435 119 P HA 0.157 nan 4.420 nan 0.000 0.272 119 P C -2.582 174.614 177.300 -0.173 0.000 1.240 119 P CA -1.264 61.538 63.100 -0.497 0.000 0.791 119 P CB -0.034 31.054 31.700 -1.021 0.000 0.978 120 P HA 0.023 nan 4.420 nan 0.000 0.272 120 P C 0.115 177.317 177.300 -0.163 0.000 1.223 120 P CA 0.079 63.055 63.100 -0.207 0.000 0.784 120 P CB 0.232 31.706 31.700 -0.377 0.000 0.923 121 S N 0.735 116.362 115.700 -0.121 0.000 2.600 121 S HA 0.068 4.538 4.470 0.000 0.000 0.265 121 S C 0.930 175.480 174.600 -0.083 0.000 1.325 121 S CA -0.355 57.792 58.200 -0.088 0.000 1.002 121 S CB 0.322 63.479 63.200 -0.072 0.000 0.921 121 S HN 0.397 nan 8.310 nan 0.000 0.554 122 D N 0.606 120.975 120.400 -0.053 0.000 2.144 122 D HA -0.129 4.511 4.640 0.000 0.000 0.199 122 D C 1.760 178.038 176.300 -0.037 0.000 0.984 122 D CA 1.399 55.379 54.000 -0.034 0.000 0.834 122 D CB -0.202 40.588 40.800 -0.015 0.000 0.955 122 D HN 0.869 nan 8.370 nan 0.000 0.465 123 E N 0.864 121.040 120.200 -0.040 0.000 2.051 123 E HA -0.228 4.122 4.350 0.000 0.000 0.192 123 E C 2.071 178.644 176.600 -0.045 0.000 0.991 123 E CA 0.964 57.342 56.400 -0.037 0.000 0.799 123 E CB 0.028 29.707 29.700 -0.036 0.000 0.748 123 E HN 0.233 nan 8.360 nan 0.000 0.449 124 Q N 0.239 120.002 119.800 -0.062 0.000 2.050 124 Q HA -0.206 4.134 4.340 0.000 0.000 0.202 124 Q C 2.399 178.353 176.000 -0.077 0.000 0.980 124 Q CA 1.385 57.145 55.803 -0.072 0.000 0.840 124 Q CB -0.147 28.536 28.738 -0.092 0.000 0.898 124 Q HN 0.324 nan 8.270 nan 0.000 0.424 125 L N 1.536 122.703 121.223 -0.093 0.000 1.990 125 L HA -0.227 4.113 4.340 0.000 0.000 0.213 125 L C 2.446 179.297 176.870 -0.032 0.000 1.072 125 L CA 2.072 56.862 54.840 -0.083 0.000 0.755 125 L CB -0.574 41.440 42.059 -0.075 0.000 0.889 125 L HN 0.187 nan 8.230 nan 0.000 0.432 126 K N -0.977 119.410 120.400 -0.021 0.000 2.089 126 K HA -0.230 4.090 4.320 0.000 0.000 0.210 126 K C 2.149 178.742 176.600 -0.012 0.000 1.048 126 K CA 1.776 58.057 56.287 -0.009 0.000 0.926 126 K CB -0.245 32.249 32.500 -0.010 0.000 0.714 126 K HN 0.577 nan 8.250 nan 0.000 0.448 127 S N -1.481 114.206 115.700 -0.022 0.000 2.515 127 S HA 0.020 4.490 4.470 0.000 0.000 0.231 127 S C 1.175 175.764 174.600 -0.019 0.000 0.987 127 S CA 1.001 59.188 58.200 -0.021 0.000 0.936 127 S CB 0.357 63.541 63.200 -0.026 0.000 0.766 127 S HN 0.526 nan 8.310 nan 0.000 0.528 128 G N -0.838 107.950 108.800 -0.020 0.000 2.183 128 G HA2 -0.081 3.880 3.960 0.000 0.000 0.168 128 G HA3 -0.081 3.880 3.960 0.000 0.000 0.168 128 G C 0.033 174.921 174.900 -0.020 0.000 1.008 128 G CA -0.060 45.033 45.100 -0.011 0.000 0.677 128 G HN 0.668 nan 8.290 nan 0.000 0.498 129 T N 0.131 114.658 114.554 -0.046 0.000 2.906 129 T HA 0.770 5.120 4.350 0.000 0.000 0.295 129 T C -0.428 174.190 174.700 -0.136 0.000 1.061 129 T CA 0.296 62.355 62.100 -0.067 0.000 1.000 129 T CB 2.076 70.909 68.868 -0.057 0.000 1.103 129 T HN 1.443 nan 8.240 nan 0.000 0.486 130 A N 1.872 124.584 122.820 -0.181 0.000 2.310 130 A HA 0.683 5.003 4.320 0.000 0.000 0.304 130 A C -0.165 177.276 177.584 -0.240 0.000 1.231 130 A CA -0.685 51.145 52.037 -0.345 0.000 0.799 130 A CB 0.635 19.223 19.000 -0.687 0.000 1.162 130 A HN 0.647 nan 8.150 nan 0.000 0.486 131 S N 1.422 117.006 115.700 -0.194 0.000 2.438 131 S HA 0.490 4.960 4.470 0.000 0.000 0.293 131 S C -0.096 174.444 174.600 -0.100 0.000 1.141 131 S CA -0.468 57.654 58.200 -0.129 0.000 1.080 131 S CB 1.130 64.282 63.200 -0.079 0.000 0.978 131 S HN 0.547 nan 8.310 nan 0.000 0.479 132 V N 4.336 124.199 119.914 -0.085 0.000 2.398 132 V HA 0.459 4.579 4.120 0.000 0.000 0.286 132 V C -0.161 176.069 176.094 0.225 0.000 1.026 132 V CA -0.654 61.688 62.300 0.071 0.000 0.868 132 V CB 1.485 33.331 31.823 0.039 0.000 0.982 132 V HN 0.653 nan 8.190 nan 0.000 0.443 133 V N 3.946 124.120 119.914 0.433 0.000 2.555 133 V HA 0.434 4.554 4.120 0.000 0.000 0.302 133 V C -0.222 176.273 176.094 0.668 0.000 1.038 133 V CA -0.504 62.108 62.300 0.520 0.000 0.887 133 V CB 1.864 33.895 31.823 0.348 0.000 0.991 133 V HN 1.010 nan 8.190 nan 0.000 0.434 134 c N 6.828 125.775 118.600 0.579 0.000 2.345 134 c HA 0.686 5.256 4.570 0.000 0.000 0.323 134 c C -0.467 173.792 174.090 0.283 0.000 1.276 134 c CA -0.569 55.935 56.329 0.293 0.000 1.543 134 c CB 0.070 42.521 42.510 -0.098 0.000 2.211 134 c HN 0.943 nan 8.230 nan 0.000 0.493 135 L N 6.216 127.623 121.223 0.306 0.000 2.322 135 L HA 0.674 5.015 4.340 0.000 0.000 0.281 135 L C -1.451 175.577 176.870 0.264 0.000 1.014 135 L CA -0.622 54.422 54.840 0.339 0.000 0.815 135 L CB 1.474 43.831 42.059 0.496 0.000 1.247 135 L HN 0.609 nan 8.230 nan 0.000 0.421 136 L N 4.967 126.330 121.223 0.234 0.000 2.316 136 L HA 0.450 4.790 4.340 0.000 0.000 0.280 136 L C -0.376 176.736 176.870 0.402 0.000 1.006 136 L CA -0.157 54.795 54.840 0.187 0.000 0.836 136 L CB 1.254 43.283 42.059 -0.051 0.000 1.221 136 L HN 0.477 nan 8.230 nan 0.000 0.418 137 N N 2.966 121.893 118.700 0.378 0.000 2.400 137 N HA 0.390 5.130 4.740 0.000 0.000 0.288 137 N C -0.752 174.952 175.510 0.324 0.000 1.024 137 N CA -0.305 52.956 53.050 0.351 0.000 0.894 137 N CB 0.886 39.572 38.487 0.332 0.000 1.173 137 N HN 0.400 nan 8.380 nan 0.000 0.487 138 N N 1.763 120.582 118.700 0.198 0.000 2.614 138 N HA -0.227 4.513 4.740 0.000 0.000 0.276 138 N C -1.321 174.286 175.510 0.161 0.000 1.119 138 N CA 0.916 54.020 53.050 0.089 0.000 0.742 138 N CB -1.442 37.094 38.487 0.080 0.000 0.900 138 N HN 0.470 nan 8.380 nan 0.000 0.549 139 F N -1.013 118.996 119.950 0.099 0.000 2.611 139 F HA 0.847 5.374 4.527 -0.000 0.000 0.324 139 F C -0.560 175.415 175.800 0.293 0.000 1.061 139 F CA -1.425 56.610 58.000 0.058 0.000 0.954 139 F CB 1.512 40.379 39.000 -0.223 0.000 1.301 139 F HN 0.079 nan 8.300 nan 0.000 0.482 140 Y N 2.104 122.628 120.300 0.374 0.000 2.424 140 Y HA 0.530 5.080 4.550 -0.000 0.000 0.323 140 Y C -3.044 173.137 175.900 0.469 0.000 1.174 140 Y CA -2.110 56.224 58.100 0.391 0.000 1.060 140 Y CB 2.341 40.929 38.460 0.213 0.000 1.314 140 Y HN 0.525 nan 8.280 nan 0.000 0.439 141 P HA 0.275 nan 4.420 nan 0.000 0.297 141 P C 0.103 177.391 177.300 -0.019 0.000 1.303 141 P CA -0.110 62.587 63.100 -0.672 0.000 0.753 141 P CB 1.236 32.562 31.700 -0.624 0.000 1.281 142 R N -0.571 119.767 120.500 -0.271 0.000 2.115 142 R HA -0.030 4.310 4.340 0.000 0.000 0.226 142 R C 0.357 176.699 176.300 0.069 0.000 1.100 142 R CA 0.652 56.569 56.100 -0.306 0.000 0.980 142 R CB -0.112 29.664 30.300 -0.874 0.000 0.875 142 R HN 0.518 nan 8.270 nan 0.000 0.445 143 E N 1.007 121.200 120.200 -0.012 0.000 2.417 143 E HA 0.205 4.555 4.350 0.000 0.000 0.261 143 E C -0.813 175.807 176.600 0.034 0.000 1.000 143 E CA 0.262 56.656 56.400 -0.010 0.000 0.919 143 E CB 0.986 30.647 29.700 -0.066 0.000 0.955 143 E HN 0.257 nan 8.360 nan 0.000 0.455 144 A N 3.154 125.980 122.820 0.010 0.000 2.547 144 A HA 0.547 4.867 4.320 0.000 0.000 0.297 144 A C -0.920 176.629 177.584 -0.059 0.000 1.056 144 A CA -0.922 51.090 52.037 -0.043 0.000 0.688 144 A CB 1.593 20.461 19.000 -0.220 0.000 1.282 144 A HN 0.466 nan 8.150 nan 0.000 0.400 145 K N 1.331 121.685 120.400 -0.076 0.000 2.323 145 K HA 0.674 4.994 4.320 0.000 0.000 0.259 145 K C -1.569 174.971 176.600 -0.100 0.000 0.947 145 K CA -0.441 55.806 56.287 -0.067 0.000 0.819 145 K CB 1.750 34.218 32.500 -0.054 0.000 1.109 145 K HN 0.508 nan 8.250 nan 0.000 0.429 146 V N 4.680 124.537 119.914 -0.095 0.000 2.378 146 V HA 0.321 4.442 4.120 0.000 0.000 0.288 146 V C -0.613 175.396 176.094 -0.141 0.000 1.016 146 V CA -0.905 61.299 62.300 -0.159 0.000 0.840 146 V CB 1.312 33.033 31.823 -0.170 0.000 0.994 146 V HN 0.758 nan 8.190 nan 0.000 0.431 147 Q N 2.959 122.653 119.800 -0.177 0.000 2.309 147 Q HA 0.478 4.818 4.340 0.000 0.000 0.264 147 Q C -1.468 174.415 176.000 -0.194 0.000 1.008 147 Q CA -0.531 55.212 55.803 -0.101 0.000 0.853 147 Q CB 2.699 31.406 28.738 -0.050 0.000 1.314 147 Q HN 0.716 nan 8.270 nan 0.000 0.448 148 W N 1.633 122.928 121.300 -0.008 0.000 2.438 148 W HA 0.402 5.062 4.660 0.000 0.000 0.324 148 W C 0.063 176.547 176.519 -0.058 0.000 1.119 148 W CA -0.421 56.916 57.345 -0.014 0.000 1.221 148 W CB 1.171 30.641 29.460 0.016 0.000 1.253 148 W HN 0.218 nan 8.180 nan 0.000 0.555 149 K N 2.203 122.699 120.400 0.160 0.000 2.426 149 K HA 0.600 4.920 4.320 0.000 0.000 0.254 149 K C -1.427 175.108 176.600 -0.109 0.000 0.936 149 K CA -0.933 55.355 56.287 0.002 0.000 0.801 149 K CB 2.369 34.842 32.500 -0.045 0.000 1.139 149 K HN 0.162 nan 8.250 nan 0.000 0.424 150 V N 2.865 122.631 119.914 -0.248 0.000 2.444 150 V HA 0.106 4.226 4.120 0.000 0.000 0.294 150 V C -0.324 175.492 176.094 -0.463 0.000 1.022 150 V CA -0.793 61.183 62.300 -0.540 0.000 0.850 150 V CB 1.488 32.891 31.823 -0.700 0.000 0.992 150 V HN 0.852 nan 8.190 nan 0.000 0.426 151 D N 4.269 124.428 120.400 -0.401 0.000 2.706 151 D HA -0.267 4.373 4.640 0.000 0.000 0.230 151 D C 1.161 177.367 176.300 -0.156 0.000 1.184 151 D CA 1.497 55.370 54.000 -0.211 0.000 0.628 151 D CB -0.869 39.862 40.800 -0.115 0.000 1.019 151 D HN 1.000 nan 8.370 nan 0.000 0.415 152 N N -2.464 116.146 118.700 -0.151 0.000 2.909 152 N HA -0.294 4.446 4.740 0.000 0.000 0.242 152 N C -0.135 175.317 175.510 -0.095 0.000 0.975 152 N CA 0.906 53.894 53.050 -0.103 0.000 0.921 152 N CB -0.644 37.799 38.487 -0.073 0.000 1.112 152 N HN 0.445 nan 8.380 nan 0.000 0.581 153 A N 1.058 123.801 122.820 -0.129 0.000 2.290 153 A HA 0.545 4.865 4.320 0.000 0.000 0.310 153 A C 0.117 177.652 177.584 -0.082 0.000 1.202 153 A CA -0.427 51.548 52.037 -0.103 0.000 0.837 153 A CB 1.059 19.984 19.000 -0.124 0.000 1.139 153 A HN 0.300 nan 8.150 nan 0.000 0.509 154 L N 2.380 123.577 121.223 -0.043 0.000 2.455 154 L HA 0.193 4.534 4.340 0.000 0.000 0.272 154 L C -0.009 176.863 176.870 0.003 0.000 1.174 154 L CA 0.763 55.597 54.840 -0.009 0.000 0.869 154 L CB 0.388 42.444 42.059 -0.004 0.000 1.130 154 L HN 0.670 nan 8.230 nan 0.000 0.474 155 Q N 3.554 123.383 119.800 0.047 0.000 2.245 155 Q HA 0.598 4.938 4.340 0.000 0.000 0.256 155 Q C -0.713 175.328 176.000 0.069 0.000 0.942 155 Q CA -0.344 55.489 55.803 0.050 0.000 0.896 155 Q CB 1.752 30.536 28.738 0.076 0.000 1.272 155 Q HN 0.770 nan 8.270 nan 0.000 0.442 156 S N -1.499 114.226 115.700 0.042 0.000 2.546 156 S HA 0.687 5.157 4.470 0.000 0.000 0.272 156 S C 0.433 175.052 174.600 0.032 0.000 1.140 156 S CA -0.124 58.103 58.200 0.046 0.000 0.920 156 S CB 1.757 64.978 63.200 0.036 0.000 1.083 156 S HN 0.930 nan 8.310 nan 0.000 0.476 157 G N 2.365 111.187 108.800 0.036 0.000 2.157 157 G HA2 -0.268 3.692 3.960 0.000 0.000 0.248 157 G HA3 -0.268 3.692 3.960 0.000 0.000 0.248 157 G C 0.086 174.995 174.900 0.015 0.000 0.979 157 G CA 0.355 45.470 45.100 0.025 0.000 0.650 157 G HN 1.480 nan 8.290 nan 0.000 0.529 158 N N -0.179 118.524 118.700 0.006 0.000 2.299 158 N HA 0.392 5.132 4.740 0.000 0.000 0.246 158 N C 0.178 175.654 175.510 -0.056 0.000 1.254 158 N CA 0.627 53.663 53.050 -0.024 0.000 0.879 158 N CB 0.312 38.778 38.487 -0.035 0.000 1.214 158 N HN 0.973 nan 8.380 nan 0.000 0.510 159 S N -0.984 114.711 115.700 -0.008 0.000 2.627 159 S HA 0.649 5.119 4.470 0.000 0.000 0.283 159 S C -1.162 173.481 174.600 0.072 0.000 1.127 159 S CA -0.713 57.495 58.200 0.014 0.000 0.863 159 S CB 2.413 65.656 63.200 0.072 0.000 1.121 159 S HN 0.119 nan 8.310 nan 0.000 0.479 160 Q N 0.190 120.047 119.800 0.095 0.000 2.389 160 Q HA 0.513 4.853 4.340 0.000 0.000 0.277 160 Q C -1.466 174.612 176.000 0.130 0.000 1.082 160 Q CA -0.640 55.220 55.803 0.095 0.000 0.810 160 Q CB 2.806 31.582 28.738 0.063 0.000 1.374 160 Q HN 0.771 nan 8.270 nan 0.000 0.422 161 E N 0.502 120.772 120.200 0.117 0.000 2.221 161 E HA 0.593 4.943 4.350 0.000 0.000 0.268 161 E C -1.326 175.338 176.600 0.106 0.000 0.933 161 E CA -0.430 56.047 56.400 0.127 0.000 0.809 161 E CB 2.165 31.935 29.700 0.117 0.000 1.190 161 E HN 0.324 nan 8.360 nan 0.000 0.406 162 S N 1.392 117.162 115.700 0.116 0.000 2.547 162 S HA 0.555 5.025 4.470 0.000 0.000 0.281 162 S C -1.537 173.138 174.600 0.124 0.000 1.118 162 S CA -0.648 57.614 58.200 0.103 0.000 0.947 162 S CB 1.186 64.438 63.200 0.087 0.000 1.053 162 S HN 0.221 nan 8.310 nan 0.000 0.482 163 V N 3.567 123.550 119.914 0.116 0.000 2.588 163 V HA 0.518 4.638 4.120 0.000 0.000 0.304 163 V C 0.479 176.648 176.094 0.126 0.000 1.042 163 V CA -0.780 61.604 62.300 0.139 0.000 0.877 163 V CB 1.670 33.569 31.823 0.126 0.000 0.996 163 V HN 0.910 nan 8.190 nan 0.000 0.425 164 T N 3.145 117.778 114.554 0.132 0.000 2.788 164 T HA 0.257 4.607 4.350 0.000 0.000 0.287 164 T C 0.206 174.998 174.700 0.154 0.000 1.007 164 T CA -0.320 61.843 62.100 0.104 0.000 1.005 164 T CB 0.646 69.549 68.868 0.059 0.000 1.012 164 T HN 0.752 nan 8.240 nan 0.000 0.530 165 E N 0.838 121.096 120.200 0.096 0.000 2.345 165 E HA 0.128 4.478 4.350 0.000 0.000 0.259 165 E C 0.094 176.661 176.600 -0.055 0.000 1.117 165 E CA -0.518 55.942 56.400 0.099 0.000 0.913 165 E CB 0.555 30.293 29.700 0.063 0.000 1.057 165 E HN 0.480 nan 8.360 nan 0.000 0.432 166 Q N 1.531 121.213 119.800 -0.197 0.000 2.304 166 Q HA -0.117 4.223 4.340 0.000 0.000 0.315 166 Q C -0.673 175.157 176.000 -0.283 0.000 1.075 166 Q CA 0.397 55.895 55.803 -0.508 0.000 0.988 166 Q CB 0.335 28.821 28.738 -0.421 0.000 1.146 166 Q HN 0.353 nan 8.270 nan 0.000 0.383 167 D N 0.565 120.791 120.400 -0.290 0.000 2.424 167 D HA -0.052 4.588 4.640 0.000 0.000 0.244 167 D C 1.019 177.228 176.300 -0.153 0.000 1.134 167 D CA 0.476 54.370 54.000 -0.176 0.000 0.881 167 D CB 0.865 41.574 40.800 -0.152 0.000 1.191 167 D HN 0.497 nan 8.370 nan 0.000 0.445 168 S N 3.361 118.987 115.700 -0.123 0.000 2.469 168 S HA -0.205 4.265 4.470 0.000 0.000 0.238 168 S C 1.524 176.051 174.600 -0.121 0.000 0.998 168 S CA 1.159 59.281 58.200 -0.130 0.000 0.957 168 S CB -0.117 63.009 63.200 -0.124 0.000 0.764 168 S HN 0.620 nan 8.310 nan 0.000 0.514 169 K N 1.032 121.371 120.400 -0.102 0.000 2.286 169 K HA 0.041 4.361 4.320 0.000 0.000 0.203 169 K C 0.947 177.498 176.600 -0.083 0.000 1.078 169 K CA 1.091 57.328 56.287 -0.084 0.000 0.957 169 K CB 0.079 32.538 32.500 -0.068 0.000 1.018 169 K HN 0.476 nan 8.250 nan 0.000 0.484 170 D N -0.937 119.406 120.400 -0.094 0.000 2.433 170 D HA 0.095 4.735 4.640 0.000 0.000 0.211 170 D C -0.203 176.011 176.300 -0.143 0.000 1.114 170 D CA 0.175 54.116 54.000 -0.098 0.000 0.837 170 D CB 0.756 41.513 40.800 -0.071 0.000 0.984 170 D HN 0.086 nan 8.370 nan 0.000 0.505 171 S N -0.835 114.759 115.700 -0.176 0.000 3.561 171 S HA -0.198 4.272 4.470 0.000 0.000 0.318 171 S C 0.581 175.008 174.600 -0.290 0.000 1.181 171 S CA 1.061 59.115 58.200 -0.244 0.000 0.916 171 S CB -2.817 60.238 63.200 -0.241 0.000 0.966 171 S HN 0.836 nan 8.310 nan 0.000 0.550 172 T N -1.397 113.005 114.554 -0.254 0.000 2.897 172 T HA 0.747 5.097 4.350 0.000 0.000 0.278 172 T C -0.197 174.220 174.700 -0.473 0.000 0.981 172 T CA -0.672 61.289 62.100 -0.232 0.000 0.973 172 T CB 0.943 69.757 68.868 -0.090 0.000 1.092 172 T HN 0.181 nan 8.240 nan 0.000 0.543 173 Y N -0.678 119.394 120.300 -0.379 0.000 2.567 173 Y HA 0.662 5.212 4.550 -0.000 0.000 0.333 173 Y C 0.568 176.068 175.900 -0.667 0.000 1.106 173 Y CA -0.886 56.903 58.100 -0.519 0.000 1.157 173 Y CB 2.345 40.400 38.460 -0.674 0.000 1.277 173 Y HN 0.734 nan 8.280 nan 0.000 0.490 174 S N 1.625 117.244 115.700 -0.136 0.000 2.549 174 S HA 0.697 5.167 4.470 0.000 0.000 0.280 174 S C -1.743 173.018 174.600 0.268 0.000 1.109 174 S CA -0.781 57.487 58.200 0.113 0.000 0.905 174 S CB 1.868 65.142 63.200 0.123 0.000 1.081 174 S HN 0.572 nan 8.310 nan 0.000 0.477 175 L N 2.425 123.910 121.223 0.437 0.000 2.431 175 L HA 0.748 5.088 4.340 0.000 0.000 0.266 175 L C -0.627 176.390 176.870 0.245 0.000 0.978 175 L CA -0.295 54.741 54.840 0.327 0.000 0.822 175 L CB 1.946 44.231 42.059 0.377 0.000 1.310 175 L HN 0.782 nan 8.230 nan 0.000 0.409 176 S N 2.195 118.014 115.700 0.198 0.000 2.509 176 S HA 0.703 5.173 4.470 0.000 0.000 0.297 176 S C -0.530 174.191 174.600 0.203 0.000 1.118 176 S CA -0.591 57.727 58.200 0.197 0.000 1.074 176 S CB 1.754 65.053 63.200 0.165 0.000 1.038 176 S HN 0.643 nan 8.310 nan 0.000 0.498 177 S N 1.814 117.670 115.700 0.260 0.000 2.605 177 S HA 0.597 5.068 4.470 0.000 0.000 0.308 177 S C -0.972 173.923 174.600 0.492 0.000 1.113 177 S CA -0.511 57.899 58.200 0.349 0.000 1.049 177 S CB 0.861 64.270 63.200 0.349 0.000 1.001 177 S HN 0.806 nan 8.310 nan 0.000 0.480 178 T N 5.446 120.193 114.554 0.321 0.000 2.772 178 T HA 0.417 4.767 4.350 0.000 0.000 0.288 178 T C -0.608 174.087 174.700 -0.008 0.000 0.994 178 T CA -0.383 61.828 62.100 0.184 0.000 0.951 178 T CB 0.885 69.813 68.868 0.099 0.000 0.933 178 T HN 0.568 nan 8.240 nan 0.000 0.447 179 L N 4.297 125.333 121.223 -0.312 0.000 2.264 179 L HA 0.524 4.864 4.340 0.000 0.000 0.289 179 L C -0.196 176.497 176.870 -0.295 0.000 1.044 179 L CA 0.245 54.736 54.840 -0.582 0.000 0.807 179 L CB 0.841 42.042 42.059 -1.430 0.000 1.192 179 L HN 0.561 nan 8.230 nan 0.000 0.425 180 T N 6.636 121.083 114.554 -0.179 0.000 2.770 180 T HA 0.653 5.004 4.350 0.000 0.000 0.283 180 T C -0.438 174.225 174.700 -0.062 0.000 0.988 180 T CA -0.314 61.723 62.100 -0.104 0.000 0.957 180 T CB 0.767 69.595 68.868 -0.067 0.000 0.930 180 T HN 0.425 nan 8.240 nan 0.000 0.443 181 L N 2.152 123.354 121.223 -0.036 0.000 2.371 181 L HA 0.603 4.943 4.340 0.000 0.000 0.262 181 L C 0.643 177.529 176.870 0.027 0.000 1.006 181 L CA -1.194 53.665 54.840 0.032 0.000 0.818 181 L CB 2.249 44.388 42.059 0.132 0.000 1.354 181 L HN 0.699 nan 8.230 nan 0.000 0.415 182 S N 0.308 116.038 115.700 0.049 0.000 2.579 182 S HA 0.085 4.556 4.470 0.000 0.000 0.275 182 S C 0.935 175.585 174.600 0.083 0.000 1.345 182 S CA -0.297 57.930 58.200 0.044 0.000 1.031 182 S CB 1.121 64.346 63.200 0.041 0.000 0.892 182 S HN 0.793 nan 8.310 nan 0.000 0.529 183 K N 1.488 121.925 120.400 0.060 0.000 2.074 183 K HA -0.196 4.124 4.320 0.000 0.000 0.209 183 K C 2.212 178.893 176.600 0.135 0.000 1.048 183 K CA 1.551 57.898 56.287 0.099 0.000 0.926 183 K CB -0.944 31.589 32.500 0.055 0.000 0.713 183 K HN 0.808 nan 8.250 nan 0.000 0.444 184 A N 1.560 124.431 122.820 0.085 0.000 1.883 184 A HA -0.209 4.111 4.320 0.000 0.000 0.217 184 A C 1.752 179.380 177.584 0.074 0.000 1.186 184 A CA 2.107 54.182 52.037 0.064 0.000 0.624 184 A CB -0.654 18.369 19.000 0.038 0.000 0.822 184 A HN 0.410 nan 8.150 nan 0.000 0.444 185 D N -1.808 118.656 120.400 0.106 0.000 2.097 185 D HA -0.149 4.491 4.640 0.000 0.000 0.195 185 D C 1.702 178.143 176.300 0.235 0.000 0.989 185 D CA 1.518 55.603 54.000 0.142 0.000 0.827 185 D CB -0.511 40.383 40.800 0.158 0.000 0.966 185 D HN 0.545 nan 8.370 nan 0.000 0.456 186 Y N 1.809 122.193 120.300 0.140 0.000 2.114 186 Y HA -0.212 4.338 4.550 -0.000 0.000 0.282 186 Y C 1.733 177.743 175.900 0.184 0.000 1.165 186 Y CA 1.759 59.969 58.100 0.184 0.000 1.148 186 Y CB -0.198 38.288 38.460 0.045 0.000 0.972 186 Y HN 0.016 nan 8.280 nan 0.000 0.504 187 E N 0.188 120.415 120.200 0.045 0.000 2.511 187 E HA -0.091 4.259 4.350 0.000 0.000 0.196 187 E C 1.239 177.776 176.600 -0.105 0.000 1.066 187 E CA 0.516 56.873 56.400 -0.071 0.000 0.871 187 E CB -0.084 29.635 29.700 0.031 0.000 0.863 187 E HN 0.568 nan 8.360 nan 0.000 0.520 188 K N 0.029 120.331 120.400 -0.164 0.000 2.397 188 K HA 0.105 4.426 4.320 0.000 0.000 0.202 188 K C -0.497 175.745 176.600 -0.597 0.000 1.022 188 K CA 0.041 56.123 56.287 -0.340 0.000 1.141 188 K CB 0.248 32.538 32.500 -0.349 0.000 0.857 188 K HN 0.097 nan 8.250 nan 0.000 0.514 189 H N -0.516 118.538 119.070 -0.028 0.000 2.961 189 H HA 0.231 4.787 4.556 0.000 0.000 0.371 189 H C -0.021 175.302 175.328 -0.008 0.000 1.190 189 H CA -0.992 55.025 56.048 -0.053 0.000 1.138 189 H CB 2.702 32.380 29.762 -0.141 0.000 1.816 189 H HN -0.102 nan 8.280 nan 0.000 0.551 190 K N 0.905 121.360 120.400 0.092 0.000 2.157 190 K HA 0.208 4.528 4.320 0.000 0.000 0.207 190 K C -0.286 176.359 176.600 0.076 0.000 1.030 190 K CA 0.424 56.754 56.287 0.071 0.000 0.965 190 K CB 0.600 33.118 32.500 0.030 0.000 0.877 190 K HN 0.286 nan 8.250 nan 0.000 0.460 191 V N 2.816 122.688 119.914 -0.071 0.000 2.432 191 V HA 0.188 4.308 4.120 0.000 0.000 0.271 191 V C -1.024 174.859 176.094 -0.351 0.000 1.046 191 V CA -0.466 61.751 62.300 -0.137 0.000 0.945 191 V CB 0.436 32.185 31.823 -0.122 0.000 0.992 191 V HN 0.145 nan 8.190 nan 0.000 0.471 192 Y N 2.947 122.971 120.300 -0.460 0.000 2.328 192 Y HA 0.738 5.288 4.550 0.000 0.000 0.336 192 Y C 0.312 176.061 175.900 -0.252 0.000 0.960 192 Y CA -0.569 57.290 58.100 -0.402 0.000 1.134 192 Y CB 1.989 40.060 38.460 -0.649 0.000 1.166 192 Y HN 0.740 nan 8.280 nan 0.000 0.464 193 A N 2.235 125.096 122.820 0.069 0.000 2.398 193 A HA 0.712 5.032 4.320 0.000 0.000 0.301 193 A C -0.994 176.576 177.584 -0.024 0.000 1.041 193 A CA -0.782 51.265 52.037 0.016 0.000 0.711 193 A CB 0.446 19.413 19.000 -0.055 0.000 1.240 193 A HN 0.954 nan 8.150 nan 0.000 0.420 194 c N 1.324 119.774 118.600 -0.251 0.000 2.351 194 c HA 0.855 5.425 4.570 0.000 0.000 0.326 194 c C -0.353 173.527 174.090 -0.350 0.000 1.272 194 c CA -0.532 55.445 56.329 -0.587 0.000 1.650 194 c CB 0.399 42.216 42.510 -1.156 0.000 2.257 194 c HN 0.983 nan 8.230 nan 0.000 0.505 195 E N 2.869 122.883 120.200 -0.309 0.000 2.158 195 E HA 0.670 5.020 4.350 0.000 0.000 0.271 195 E C -1.329 175.151 176.600 -0.199 0.000 0.911 195 E CA -0.496 55.784 56.400 -0.201 0.000 0.767 195 E CB 1.723 31.339 29.700 -0.140 0.000 1.120 195 E HN 0.747 nan 8.360 nan 0.000 0.405 196 V N 3.812 123.624 119.914 -0.171 0.000 2.495 196 V HA 0.390 4.510 4.120 0.000 0.000 0.298 196 V C -0.324 175.701 176.094 -0.114 0.000 1.031 196 V CA -0.664 61.538 62.300 -0.163 0.000 0.871 196 V CB 2.010 33.719 31.823 -0.190 0.000 0.988 196 V HN 0.750 nan 8.190 nan 0.000 0.432 197 T N 4.082 118.578 114.554 -0.096 0.000 2.792 197 T HA 0.625 4.975 4.350 0.000 0.000 0.280 197 T C -0.999 173.687 174.700 -0.023 0.000 0.990 197 T CA -0.336 61.728 62.100 -0.060 0.000 0.960 197 T CB 0.679 69.510 68.868 -0.063 0.000 0.939 197 T HN 0.874 nan 8.240 nan 0.000 0.439 198 H N 0.891 119.891 119.070 -0.116 0.000 3.046 198 H HA 0.302 4.858 4.556 -0.000 0.000 0.363 198 H C 0.880 176.174 175.328 -0.056 0.000 1.203 198 H CA -0.550 55.433 56.048 -0.110 0.000 1.169 198 H CB 1.640 31.305 29.762 -0.162 0.000 1.851 198 H HN 0.496 nan 8.280 nan 0.000 0.546 199 Q N 2.419 121.846 119.800 -0.621 0.000 2.173 199 Q HA -0.137 4.203 4.340 0.000 0.000 0.208 199 Q C 1.442 177.403 176.000 -0.065 0.000 0.989 199 Q CA 2.038 57.647 55.803 -0.323 0.000 0.872 199 Q CB -0.270 28.240 28.738 -0.379 0.000 0.909 199 Q HN 0.924 nan 8.270 nan 0.000 0.420 200 G N -0.351 108.557 108.800 0.181 0.000 2.650 200 G HA2 0.001 3.961 3.960 0.000 0.000 0.214 200 G HA3 0.001 3.961 3.960 0.000 0.000 0.214 200 G C 0.264 175.260 174.900 0.160 0.000 1.136 200 G CA -0.101 45.161 45.100 0.270 0.000 0.789 200 G HN 0.100 nan 8.290 nan 0.000 0.536 201 L N 1.914 123.215 121.223 0.131 0.000 2.264 201 L HA 0.293 4.633 4.340 0.000 0.000 0.289 201 L C 1.689 178.571 176.870 0.020 0.000 1.044 201 L CA -0.461 54.411 54.840 0.053 0.000 0.807 201 L CB 1.179 43.258 42.059 0.032 0.000 1.192 201 L HN 0.163 nan 8.230 nan 0.000 0.425 202 S N 1.150 116.857 115.700 0.011 0.000 2.383 202 S HA -0.056 4.414 4.470 0.000 0.000 0.229 202 S C 0.927 175.521 174.600 -0.010 0.000 1.030 202 S CA 0.756 58.956 58.200 0.001 0.000 1.002 202 S CB -0.008 63.192 63.200 0.001 0.000 0.829 202 S HN 0.541 nan 8.310 nan 0.000 0.467 203 S N 1.542 117.233 115.700 -0.015 0.000 2.549 203 S HA 0.578 5.048 4.470 0.000 0.000 0.280 203 S C -3.001 171.579 174.600 -0.033 0.000 1.109 203 S CA -1.731 56.455 58.200 -0.024 0.000 0.905 203 S CB 1.433 64.618 63.200 -0.025 0.000 1.081 203 S HN 0.115 nan 8.310 nan 0.000 0.477 204 P HA 0.157 nan 4.420 nan 0.000 0.266 204 P C -1.023 176.237 177.300 -0.067 0.000 1.195 204 P CA -0.199 62.868 63.100 -0.055 0.000 0.768 204 P CB 0.403 32.068 31.700 -0.058 0.000 0.838 205 V N 3.585 123.448 119.914 -0.086 0.000 2.459 205 V HA 0.315 4.435 4.120 0.000 0.000 0.295 205 V C 0.346 176.369 176.094 -0.118 0.000 1.029 205 V CA -0.073 62.168 62.300 -0.099 0.000 0.874 205 V CB 1.835 33.591 31.823 -0.112 0.000 0.985 205 V HN 0.578 nan 8.190 nan 0.000 0.438 206 T N 5.164 119.654 114.554 -0.107 0.000 2.807 206 T HA 0.547 4.897 4.350 0.000 0.000 0.279 206 T C -0.543 174.095 174.700 -0.104 0.000 0.993 206 T CA -0.667 61.367 62.100 -0.111 0.000 0.970 206 T CB 1.334 70.150 68.868 -0.086 0.000 0.950 206 T HN 0.400 nan 8.240 nan 0.000 0.441 207 K N 2.294 122.626 120.400 -0.112 0.000 2.376 207 K HA 0.705 5.026 4.320 0.000 0.000 0.257 207 K C -0.648 175.941 176.600 -0.018 0.000 0.939 207 K CA -0.558 55.684 56.287 -0.076 0.000 0.809 207 K CB 1.446 33.880 32.500 -0.109 0.000 1.121 207 K HN 0.738 nan 8.250 nan 0.000 0.425 208 S N 1.744 117.463 115.700 0.032 0.000 2.588 208 S HA 0.831 5.301 4.470 0.000 0.000 0.275 208 S C -0.924 173.787 174.600 0.185 0.000 1.130 208 S CA -0.963 57.276 58.200 0.065 0.000 0.855 208 S CB 0.875 64.066 63.200 -0.016 0.000 1.116 208 S HN 0.409 nan 8.310 nan 0.000 0.472 209 F N -0.552 119.480 119.950 0.135 0.000 2.620 209 F HA 0.726 5.253 4.527 -0.000 0.000 0.320 209 F C -0.906 174.988 175.800 0.156 0.000 1.069 209 F CA -1.240 56.836 58.000 0.126 0.000 0.953 209 F CB 0.931 40.006 39.000 0.125 0.000 1.322 209 F HN 0.604 nan 8.300 nan 0.000 0.479 210 N N 1.282 120.160 118.700 0.298 0.000 2.422 210 N HA 0.243 4.983 4.740 0.000 0.000 0.266 210 N C -0.927 174.812 175.510 0.381 0.000 1.007 210 N CA -0.972 52.209 53.050 0.219 0.000 0.941 210 N CB 1.199 39.770 38.487 0.139 0.000 1.115 210 N HN 0.561 nan 8.380 nan 0.000 0.492 211 R N 2.360 123.051 120.500 0.317 0.000 2.473 211 R HA 0.021 4.361 4.340 0.000 0.000 0.315 211 R C 0.503 176.915 176.300 0.188 0.000 0.972 211 R CA 0.939 57.221 56.100 0.303 0.000 1.047 211 R CB -0.414 29.885 30.300 -0.001 0.000 0.932 211 R HN 0.919 nan 8.270 nan 0.000 0.411 212 G N 3.073 111.989 108.800 0.193 0.000 2.140 212 G HA2 -0.203 3.757 3.960 0.000 0.000 0.211 212 G HA3 -0.203 3.757 3.960 0.000 0.000 0.211 212 G C -0.472 174.489 174.900 0.101 0.000 1.013 212 G CA 0.185 45.357 45.100 0.119 0.000 0.705 212 G HN 0.661 nan 8.290 nan 0.000 0.508 213 E N 0.000 120.273 120.200 0.122 0.000 2.725 213 E HA 0.000 4.350 4.350 0.000 0.000 0.291 213 E CA 0.000 56.459 56.400 0.099 0.000 0.976 213 E CB 0.000 29.769 29.700 0.114 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440