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 1nsn_1_H DATA FIRST_RESID 1 DATA SEQUENCE DVQLQESGPG LVKPSQSLSL TcTVTGYSIT SDYANWIRQF PGNKLEWMGY DATA SEQUENCE ITYSGTTSYN PSLKSRISIS RDTSKNQFFM QVTTEDTGTF YcTRGNGDXX DATA SEQUENCE XXWGQGTTLT VSSAKTTPPS VYPLAPGSAA XXQTNSMVTL GcLVKGYFPE DATA SEQUENCE PVTVTWXXXX NSGSLSSGXX VHTFPAVLQS XXDLYTLSSS VTVPSSXXPR DATA SEQUENCE XPSETVTcNV AHPASSTKVD KKI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.351 176.300 0.085 0.000 2.045 1 D CA 0.000 54.038 54.000 0.064 0.000 0.868 1 D CB 0.000 40.835 40.800 0.058 0.000 0.688 2 V N 1.713 121.705 119.914 0.130 0.000 3.480 2 V HA -0.138 3.982 4.120 0.000 0.000 0.494 2 V C -0.295 175.894 176.094 0.158 0.000 0.682 2 V CA 1.018 63.440 62.300 0.203 0.000 2.039 2 V CB -0.896 31.013 31.823 0.143 0.000 2.474 2 V HN 0.827 nan 8.190 nan 0.000 0.505 3 Q N 3.964 123.879 119.800 0.192 0.000 2.426 3 Q HA 0.759 5.099 4.340 0.000 0.000 0.278 3 Q C -1.622 174.469 176.000 0.150 0.000 1.007 3 Q CA -1.008 54.872 55.803 0.128 0.000 0.850 3 Q CB 2.201 30.984 28.738 0.075 0.000 1.427 3 Q HN 0.749 nan 8.270 nan 0.000 0.391 4 L N 3.777 125.072 121.223 0.120 0.000 2.417 4 L HA 0.387 4.727 4.340 0.000 0.000 0.259 4 L C -1.164 175.750 176.870 0.072 0.000 1.023 4 L CA -0.558 54.347 54.840 0.109 0.000 0.901 4 L CB 1.591 43.718 42.059 0.114 0.000 1.227 4 L HN 0.574 nan 8.230 nan 0.000 0.454 5 Q N 2.125 121.951 119.800 0.043 0.000 2.267 5 Q HA 0.409 4.749 4.340 0.000 0.000 0.255 5 Q C -0.679 175.335 176.000 0.023 0.000 0.923 5 Q CA 0.090 55.910 55.803 0.029 0.000 0.925 5 Q CB 1.576 30.319 28.738 0.008 0.000 1.195 5 Q HN 0.396 nan 8.270 nan 0.000 0.417 6 E N 0.431 120.652 120.200 0.036 0.000 2.320 6 E HA 0.444 4.794 4.350 0.000 0.000 0.264 6 E C -0.755 175.862 176.600 0.029 0.000 0.923 6 E CA -0.889 55.538 56.400 0.045 0.000 0.796 6 E CB 1.819 31.572 29.700 0.089 0.000 1.262 6 E HN 0.527 nan 8.360 nan 0.000 0.428 7 S N 0.123 115.842 115.700 0.031 0.000 2.576 7 S HA 0.223 4.693 4.470 0.000 0.000 0.272 7 S C 0.529 175.137 174.600 0.013 0.000 1.352 7 S CA 0.071 58.282 58.200 0.018 0.000 1.021 7 S CB 0.431 63.646 63.200 0.025 0.000 0.887 7 S HN 0.579 nan 8.310 nan 0.000 0.542 8 G N 2.594 111.391 108.800 -0.005 0.000 2.516 8 G HA2 0.469 4.429 3.960 0.000 0.000 0.276 8 G HA3 0.469 4.429 3.960 0.000 0.000 0.276 8 G C -2.619 172.261 174.900 -0.033 0.000 1.390 8 G CA -1.165 43.921 45.100 -0.024 0.000 1.050 8 G HN 0.623 nan 8.290 nan 0.000 0.519 9 P HA 0.422 nan 4.420 nan 0.000 0.272 9 P C -0.117 177.141 177.300 -0.071 0.000 1.240 9 P CA 0.108 63.162 63.100 -0.077 0.000 0.791 9 P CB 1.202 32.825 31.700 -0.128 0.000 0.978 10 G N 1.089 109.851 108.800 -0.064 0.000 2.608 10 G HA2 0.426 4.386 3.960 0.000 0.000 0.285 10 G HA3 0.426 4.386 3.960 0.000 0.000 0.285 10 G C -1.577 173.294 174.900 -0.048 0.000 1.407 10 G CA -0.387 44.682 45.100 -0.051 0.000 1.276 10 G HN 0.551 nan 8.290 nan 0.000 0.587 11 L N 3.007 124.201 121.223 -0.047 0.000 2.350 11 L HA 0.790 5.130 4.340 0.000 0.000 0.275 11 L C -0.186 176.688 176.870 0.006 0.000 1.099 11 L CA -0.675 54.150 54.840 -0.024 0.000 0.808 11 L CB 1.396 43.455 42.059 0.001 0.000 1.149 11 L HN 0.394 nan 8.230 nan 0.000 0.442 12 V N 1.404 121.332 119.914 0.023 0.000 2.888 12 V HA 0.460 4.580 4.120 0.000 0.000 0.309 12 V C -0.630 175.487 176.094 0.039 0.000 1.114 12 V CA -1.255 61.058 62.300 0.021 0.000 0.940 12 V CB 1.589 33.412 31.823 0.001 0.000 1.021 12 V HN 0.674 nan 8.190 nan 0.000 0.426 13 K N 2.538 122.959 120.400 0.034 0.000 2.295 13 K HA 0.401 4.721 4.320 0.000 0.000 0.270 13 K C -2.581 174.033 176.600 0.025 0.000 1.011 13 K CA -1.448 54.862 56.287 0.038 0.000 0.953 13 K CB 0.605 33.123 32.500 0.030 0.000 0.956 13 K HN 0.498 nan 8.250 nan 0.000 0.477 14 P HA 0.038 nan 4.420 nan 0.000 0.263 14 P C -1.030 176.274 177.300 0.006 0.000 1.276 14 P CA 0.457 63.567 63.100 0.018 0.000 0.986 14 P CB 0.448 32.161 31.700 0.022 0.000 1.105 15 S N 1.389 117.087 115.700 -0.003 0.000 2.873 15 S HA -0.065 4.405 4.470 0.000 0.000 0.234 15 S C 0.160 174.749 174.600 -0.018 0.000 1.454 15 S CA -0.249 57.944 58.200 -0.012 0.000 0.833 15 S CB -1.341 61.853 63.200 -0.009 0.000 1.064 15 S HN 0.442 nan 8.310 nan 0.000 0.803 16 Q N 2.295 122.084 119.800 -0.019 0.000 2.563 16 Q HA 0.404 4.744 4.340 0.000 0.000 0.367 16 Q C 0.061 176.041 176.000 -0.032 0.000 0.845 16 Q CA 0.622 56.411 55.803 -0.023 0.000 1.077 16 Q CB 0.443 29.173 28.738 -0.013 0.000 1.409 16 Q HN 0.816 nan 8.270 nan 0.000 0.396 17 S N -0.081 115.590 115.700 -0.047 0.000 3.664 17 S HA -0.162 4.308 4.470 0.000 0.000 0.852 17 S C 0.200 174.765 174.600 -0.057 0.000 1.330 17 S CA 1.057 59.220 58.200 -0.062 0.000 0.729 17 S CB -0.734 62.428 63.200 -0.065 0.000 0.499 17 S HN 0.720 nan 8.310 nan 0.000 0.338 18 L N -3.162 118.016 121.223 -0.074 0.000 2.869 18 L HA 0.908 5.248 4.340 0.000 0.000 0.265 18 L C -0.832 175.994 176.870 -0.074 0.000 1.011 18 L CA -1.112 53.692 54.840 -0.060 0.000 0.913 18 L CB 1.724 43.748 42.059 -0.059 0.000 1.490 18 L HN 0.668 nan 8.230 nan 0.000 0.410 19 S N 0.966 116.650 115.700 -0.027 0.000 2.647 19 S HA 0.709 5.179 4.470 0.000 0.000 0.300 19 S C -0.261 174.364 174.600 0.041 0.000 1.129 19 S CA -0.616 57.589 58.200 0.008 0.000 1.029 19 S CB 1.188 64.456 63.200 0.114 0.000 1.007 19 S HN 0.565 nan 8.310 nan 0.000 0.484 20 L N 2.592 123.791 121.223 -0.040 0.000 2.598 20 L HA 0.647 4.987 4.340 0.000 0.000 0.202 20 L C 0.386 177.294 176.870 0.063 0.000 1.190 20 L CA -0.416 54.432 54.840 0.014 0.000 0.869 20 L CB 0.371 42.425 42.059 -0.008 0.000 1.529 20 L HN 0.606 nan 8.230 nan 0.000 0.520 21 T N -2.620 112.008 114.554 0.123 0.000 2.722 21 T HA 0.324 4.674 4.350 0.000 0.000 0.314 21 T C -1.484 173.257 174.700 0.068 0.000 1.675 21 T CA -0.622 61.447 62.100 -0.050 0.000 1.003 21 T CB 1.282 69.970 68.868 -0.301 0.000 1.602 21 T HN 0.530 nan 8.240 nan 0.000 0.496 22 c N 2.328 120.903 118.600 -0.043 0.000 3.220 22 c HA 0.510 5.080 4.570 0.000 0.000 0.352 22 c C 0.321 174.368 174.090 -0.071 0.000 1.031 22 c CA -0.636 55.687 56.329 -0.010 0.000 1.338 22 c CB -0.066 42.457 42.510 0.022 0.000 1.763 22 c HN 1.013 nan 8.230 nan 0.000 0.548 23 T N 2.269 116.772 114.554 -0.085 0.000 2.907 23 T HA 0.404 4.754 4.350 0.000 0.000 0.298 23 T C 0.278 174.927 174.700 -0.084 0.000 1.017 23 T CA -0.101 61.938 62.100 -0.102 0.000 1.118 23 T CB 0.829 69.650 68.868 -0.077 0.000 0.948 23 T HN 0.791 nan 8.240 nan 0.000 0.531 24 V N 1.027 120.850 119.914 -0.151 0.000 2.327 24 V HA 0.450 4.570 4.120 0.000 0.000 0.272 24 V C 0.318 176.284 176.094 -0.213 0.000 1.019 24 V CA -0.959 61.225 62.300 -0.193 0.000 0.814 24 V CB 0.177 31.744 31.823 -0.427 0.000 1.040 24 V HN 0.856 nan 8.190 nan 0.000 0.440 25 T N 2.705 117.213 114.554 -0.077 0.000 2.680 25 T HA 0.434 4.784 4.350 0.000 0.000 0.314 25 T C 1.540 176.234 174.700 -0.010 0.000 1.045 25 T CA 0.928 63.002 62.100 -0.043 0.000 1.025 25 T CB 0.381 69.251 68.868 0.003 0.000 1.000 25 T HN 2.139 nan 8.240 nan 0.000 0.535 26 G N -0.561 108.257 108.800 0.030 0.000 2.175 26 G HA2 -0.252 3.708 3.960 0.000 0.000 0.265 26 G HA3 -0.252 3.708 3.960 0.000 0.000 0.265 26 G C -0.112 174.910 174.900 0.202 0.000 0.979 26 G CA 1.119 46.285 45.100 0.110 0.000 0.663 26 G HN 0.795 nan 8.290 nan 0.000 0.533 27 Y N -2.566 117.636 120.300 -0.164 0.000 2.949 27 Y HA 0.470 5.020 4.550 0.000 0.000 0.347 27 Y C 0.918 176.671 175.900 -0.246 0.000 1.463 27 Y CA 0.094 58.065 58.100 -0.214 0.000 1.106 27 Y CB -0.006 38.288 38.460 -0.278 0.000 2.479 27 Y HN 0.169 nan 8.280 nan 0.000 0.389 28 S N -0.022 115.361 115.700 -0.528 0.000 2.648 28 S HA 0.392 4.862 4.470 0.000 0.000 0.270 28 S C -0.979 173.470 174.600 -0.251 0.000 1.082 28 S CA 0.368 58.336 58.200 -0.387 0.000 1.116 28 S CB 1.098 64.030 63.200 -0.446 0.000 1.040 28 S HN 0.476 nan 8.310 nan 0.000 0.572 29 I N 1.965 122.480 120.570 -0.091 0.000 7.870 29 I HA -0.254 3.916 4.170 0.000 0.000 0.126 29 I C 0.155 176.264 176.117 -0.014 0.000 1.847 29 I CA 0.132 61.392 61.300 -0.068 0.000 2.037 29 I CB -1.360 36.418 38.000 -0.369 0.000 3.728 29 I HN 0.347 nan 8.210 nan 0.000 0.169 30 T N 1.350 115.980 114.554 0.128 0.000 3.583 30 T HA -0.066 4.284 4.350 0.000 0.000 0.134 30 T C 0.955 175.844 174.700 0.316 0.000 0.500 30 T CA 0.318 62.483 62.100 0.108 0.000 0.777 30 T CB -0.332 68.577 68.868 0.068 0.000 0.657 30 T HN 0.515 nan 8.240 nan 0.000 0.241 31 S N 1.510 117.450 115.700 0.400 0.000 2.528 31 S HA 0.144 4.614 4.470 0.000 0.000 0.244 31 S C 0.170 174.958 174.600 0.312 0.000 0.982 31 S CA 1.243 59.704 58.200 0.434 0.000 0.953 31 S CB -0.491 62.898 63.200 0.314 0.000 0.754 31 S HN 0.649 nan 8.310 nan 0.000 0.529 32 D N -2.045 118.547 120.400 0.320 0.000 10.667 32 D HA -0.160 4.480 4.640 0.000 0.000 0.316 32 D C -1.365 175.065 176.300 0.216 0.000 3.128 32 D CA 0.151 54.307 54.000 0.261 0.000 2.794 32 D CB -0.731 40.207 40.800 0.229 0.000 1.214 32 D HN 0.156 nan 8.370 nan 0.000 0.940 33 Y N 1.341 121.673 120.300 0.053 0.000 2.658 33 Y HA 0.601 5.151 4.550 0.000 0.000 0.273 33 Y C 0.673 176.606 175.900 0.054 0.000 0.992 33 Y CA 0.407 58.500 58.100 -0.011 0.000 1.105 33 Y CB 0.209 38.661 38.460 -0.013 0.000 1.188 33 Y HN 0.676 nan 8.280 nan 0.000 0.616 34 A N 1.383 124.295 122.820 0.154 0.000 2.715 34 A HA 0.038 4.358 4.320 0.000 0.000 0.255 34 A C 0.237 177.846 177.584 0.042 0.000 1.299 34 A CA 1.129 53.233 52.037 0.112 0.000 1.119 34 A CB -0.057 18.923 19.000 -0.034 0.000 1.104 34 A HN 0.641 nan 8.150 nan 0.000 0.536 35 N N -0.933 117.668 118.700 -0.164 0.000 4.614 35 N HA 0.001 4.741 4.740 0.000 0.000 0.158 35 N C -1.879 173.588 175.510 -0.071 0.000 1.311 35 N CA -0.073 53.020 53.050 0.072 0.000 0.922 35 N CB -0.103 38.451 38.487 0.111 0.000 1.696 35 N HN 0.650 nan 8.380 nan 0.000 0.871 36 W N 3.380 124.721 121.300 0.068 0.000 2.210 36 W HA 0.351 5.011 4.660 -0.000 0.000 0.330 36 W C 0.806 177.392 176.519 0.112 0.000 1.334 36 W CA -0.007 57.384 57.345 0.077 0.000 1.227 36 W CB 0.497 29.980 29.460 0.037 0.000 1.178 36 W HN 0.200 nan 8.180 nan 0.000 0.560 37 I N 2.704 123.557 120.570 0.471 0.000 2.730 37 I HA 0.510 4.680 4.170 0.000 0.000 0.298 37 I C -0.320 176.091 176.117 0.490 0.000 1.089 37 I CA -1.625 59.951 61.300 0.460 0.000 1.041 37 I CB 1.615 39.922 38.000 0.510 0.000 1.235 37 I HN 0.444 nan 8.210 nan 0.000 0.423 38 R N 2.939 123.627 120.500 0.312 0.000 2.778 38 R HA 0.618 4.958 4.340 0.000 0.000 0.277 38 R C -1.092 175.230 176.300 0.038 0.000 0.977 38 R CA -0.519 55.566 56.100 -0.025 0.000 0.950 38 R CB 2.174 32.487 30.300 0.022 0.000 1.165 38 R HN 0.797 nan 8.270 nan 0.000 0.474 39 Q N 3.916 123.644 119.800 -0.120 0.000 2.961 39 Q HA 0.158 4.498 4.340 0.000 0.000 0.223 39 Q C -1.577 174.449 176.000 0.044 0.000 0.859 39 Q CA -0.560 55.284 55.803 0.070 0.000 0.771 39 Q CB 0.773 29.656 28.738 0.242 0.000 1.389 39 Q HN 0.578 nan 8.270 nan 0.000 0.460 40 F N 3.997 123.913 119.950 -0.056 0.000 2.628 40 F HA 0.200 4.727 4.527 0.000 0.000 0.362 40 F C -2.026 173.772 175.800 -0.002 0.000 1.148 40 F CA -1.012 56.969 58.000 -0.032 0.000 1.352 40 F CB 0.574 39.577 39.000 0.004 0.000 1.081 40 F HN 0.385 nan 8.300 nan 0.000 0.605 41 P HA 0.296 nan 4.420 nan 0.000 0.271 41 P C 0.174 177.735 177.300 0.435 0.000 1.233 41 P CA 1.214 64.490 63.100 0.293 0.000 0.764 41 P CB 0.614 32.400 31.700 0.144 0.000 0.825 42 G N 3.162 112.102 108.800 0.233 0.000 3.432 42 G HA2 -0.119 3.841 3.960 0.000 0.000 0.188 42 G HA3 -0.119 3.841 3.960 0.000 0.000 0.188 42 G C -0.174 174.777 174.900 0.086 0.000 2.301 42 G CA -0.057 45.127 45.100 0.141 0.000 1.337 42 G HN 0.617 nan 8.290 nan 0.000 0.406 43 N N 0.309 119.055 118.700 0.077 0.000 4.252 43 N HA 0.087 4.827 4.740 0.000 0.000 0.145 43 N C -1.498 174.037 175.510 0.042 0.000 1.398 43 N CA 0.222 53.302 53.050 0.050 0.000 1.038 43 N CB 0.084 38.584 38.487 0.022 0.000 1.738 43 N HN 0.667 nan 8.380 nan 0.000 0.776 44 K N 4.073 124.522 120.400 0.081 0.000 2.896 44 K HA 0.238 4.558 4.320 0.000 0.000 0.228 44 K C -0.953 175.720 176.600 0.122 0.000 1.151 44 K CA -0.406 55.929 56.287 0.081 0.000 1.035 44 K CB 0.475 33.012 32.500 0.063 0.000 1.263 44 K HN 0.297 nan 8.250 nan 0.000 0.574 45 L N 3.670 124.965 121.223 0.120 0.000 2.485 45 L HA 0.164 4.504 4.340 0.000 0.000 0.279 45 L C 0.069 177.058 176.870 0.199 0.000 1.124 45 L CA 0.506 55.450 54.840 0.173 0.000 0.888 45 L CB 0.398 42.551 42.059 0.155 0.000 1.217 45 L HN 0.436 nan 8.230 nan 0.000 0.464 46 E N 3.224 123.558 120.200 0.224 0.000 2.145 46 E HA 0.072 4.422 4.350 0.000 0.000 0.270 46 E C -1.139 175.646 176.600 0.309 0.000 0.906 46 E CA -0.803 55.740 56.400 0.237 0.000 0.761 46 E CB 1.787 31.599 29.700 0.187 0.000 1.116 46 E HN 0.395 nan 8.360 nan 0.000 0.408 47 W N 5.820 127.216 121.300 0.160 0.000 2.381 47 W HA 0.033 4.693 4.660 -0.000 0.000 0.321 47 W C 0.542 177.168 176.519 0.179 0.000 1.407 47 W CA 0.198 57.643 57.345 0.167 0.000 1.274 47 W CB 0.384 29.919 29.460 0.126 0.000 1.310 47 W HN 0.673 nan 8.180 nan 0.000 0.551 48 M N 4.720 124.124 119.600 -0.327 0.000 2.216 48 M HA 0.217 4.697 4.480 0.000 0.000 0.264 48 M C 1.209 177.021 176.300 -0.813 0.000 1.080 48 M CA 1.636 56.735 55.300 -0.335 0.000 1.153 48 M CB -0.460 32.172 32.600 0.054 0.000 1.356 48 M HN 0.607 nan 8.290 nan 0.000 0.432 49 G N -0.880 107.165 108.800 -1.257 0.000 2.359 49 G HA2 0.255 4.215 3.960 0.000 0.000 0.293 49 G HA3 0.255 4.215 3.960 0.000 0.000 0.293 49 G C -2.008 172.779 174.900 -0.188 0.000 1.300 49 G CA -0.772 43.639 45.100 -1.148 0.000 0.888 49 G HN 0.299 nan 8.290 nan 0.000 0.541 50 Y N -1.623 118.666 120.300 -0.019 0.000 2.790 50 Y HA 0.910 5.460 4.550 0.000 0.000 0.323 50 Y C -0.428 175.429 175.900 -0.072 0.000 1.230 50 Y CA -2.018 56.127 58.100 0.075 0.000 1.121 50 Y CB 1.608 40.192 38.460 0.206 0.000 1.328 50 Y HN 0.984 nan 8.280 nan 0.000 0.514 51 I N 0.916 121.632 120.570 0.243 0.000 2.743 51 I HA 0.474 4.644 4.170 0.000 0.000 0.292 51 I C -1.142 174.995 176.117 0.033 0.000 1.343 51 I CA -0.236 61.075 61.300 0.018 0.000 1.038 51 I CB 2.207 40.034 38.000 -0.288 0.000 1.311 51 I HN 1.074 nan 8.210 nan 0.000 0.426 52 T N 3.717 118.316 114.554 0.076 0.000 2.905 52 T HA 0.264 4.614 4.350 0.000 0.000 0.283 52 T C 0.772 175.625 174.700 0.255 0.000 1.031 52 T CA -0.013 62.173 62.100 0.142 0.000 1.002 52 T CB 0.941 69.864 68.868 0.091 0.000 1.200 52 T HN 0.603 nan 8.240 nan 0.000 0.560 53 Y N 1.692 122.068 120.300 0.127 0.000 2.241 53 Y HA -0.090 4.460 4.550 0.000 0.000 0.286 53 Y C 2.446 178.412 175.900 0.109 0.000 1.166 53 Y CA 2.430 60.614 58.100 0.139 0.000 1.203 53 Y CB -0.995 37.524 38.460 0.098 0.000 0.977 53 Y HN 0.642 nan 8.280 nan 0.000 0.529 54 S N -1.177 114.760 115.700 0.395 0.000 2.402 54 S HA 0.146 4.616 4.470 0.000 0.000 0.229 54 S C 2.045 176.701 174.600 0.095 0.000 1.021 54 S CA 1.143 59.482 58.200 0.233 0.000 0.974 54 S CB -0.670 62.665 63.200 0.225 0.000 0.800 54 S HN 0.986 nan 8.310 nan 0.000 0.484 55 G N 0.505 109.364 108.800 0.098 0.000 2.561 55 G HA2 -0.193 3.767 3.960 0.000 0.000 0.203 55 G HA3 -0.193 3.767 3.960 0.000 0.000 0.203 55 G C 0.320 175.241 174.900 0.035 0.000 1.101 55 G CA -0.125 45.011 45.100 0.059 0.000 0.711 55 G HN 0.650 nan 8.290 nan 0.000 0.511 56 T N 2.244 116.827 114.554 0.047 0.000 2.795 56 T HA 0.469 4.819 4.350 0.000 0.000 0.314 56 T C 0.968 175.668 174.700 0.000 0.000 1.069 56 T CA 1.146 63.263 62.100 0.030 0.000 1.071 56 T CB 1.250 70.147 68.868 0.049 0.000 0.988 56 T HN 1.315 nan 8.240 nan 0.000 0.543 57 T N -2.504 112.007 114.554 -0.072 0.000 2.768 57 T HA 0.709 5.059 4.350 0.000 0.000 0.268 57 T C -0.408 174.151 174.700 -0.234 0.000 0.969 57 T CA -0.826 61.154 62.100 -0.200 0.000 1.008 57 T CB 1.770 70.341 68.868 -0.494 0.000 1.371 57 T HN 0.610 nan 8.240 nan 0.000 0.587 58 S N 0.293 115.713 115.700 -0.466 0.000 2.392 58 S HA 0.410 4.880 4.470 0.000 0.000 0.246 58 S C -1.994 172.297 174.600 -0.515 0.000 0.999 58 S CA -0.839 57.128 58.200 -0.388 0.000 1.059 58 S CB -0.352 62.630 63.200 -0.364 0.000 1.194 58 S HN 0.606 nan 8.310 nan 0.000 0.421 59 Y N 3.130 123.310 120.300 -0.200 0.000 2.304 59 Y HA 0.413 4.963 4.550 0.000 0.000 0.328 59 Y C 1.061 176.798 175.900 -0.272 0.000 1.123 59 Y CA -0.742 57.196 58.100 -0.269 0.000 1.218 59 Y CB 0.538 38.888 38.460 -0.185 0.000 1.207 59 Y HN 0.666 nan 8.280 nan 0.000 0.495 60 N N 4.271 122.782 118.700 -0.315 0.000 2.356 60 N HA -0.071 4.669 4.740 0.000 0.000 0.252 60 N C -1.926 173.589 175.510 0.008 0.000 1.241 60 N CA -0.933 52.008 53.050 -0.182 0.000 0.861 60 N CB 1.022 39.331 38.487 -0.295 0.000 1.075 60 N HN 0.352 nan 8.380 nan 0.000 0.461 61 P HA -0.210 nan 4.420 nan 0.000 0.213 61 P C 1.501 178.826 177.300 0.041 0.000 1.176 61 P CA 1.632 64.771 63.100 0.065 0.000 0.919 61 P CB -0.119 31.631 31.700 0.083 0.000 0.791 62 S N -0.894 114.840 115.700 0.057 0.000 2.429 62 S HA -0.218 4.252 4.470 0.000 0.000 0.317 62 S C 0.660 175.272 174.600 0.019 0.000 1.049 62 S CA 1.370 59.597 58.200 0.046 0.000 1.714 62 S CB -1.211 62.029 63.200 0.067 0.000 1.412 62 S HN -0.022 nan 8.310 nan 0.000 0.451 63 L N 1.563 122.791 121.223 0.008 0.000 2.297 63 L HA 0.375 4.715 4.340 0.000 0.000 0.277 63 L C 0.714 177.548 176.870 -0.060 0.000 1.040 63 L CA -0.366 54.462 54.840 -0.019 0.000 0.867 63 L CB 1.353 43.413 42.059 0.002 0.000 1.244 63 L HN 0.415 nan 8.230 nan 0.000 0.433 64 K N 1.159 121.503 120.400 -0.092 0.000 2.165 64 K HA 0.206 4.526 4.320 0.000 0.000 0.213 64 K C 0.586 176.974 176.600 -0.353 0.000 1.036 64 K CA -0.080 56.098 56.287 -0.182 0.000 0.981 64 K CB 0.271 32.696 32.500 -0.125 0.000 1.059 64 K HN 0.481 nan 8.250 nan 0.000 0.457 65 S N 1.213 116.733 115.700 -0.300 0.000 2.558 65 S HA -0.005 4.465 4.470 0.000 0.000 0.288 65 S C 0.137 174.599 174.600 -0.230 0.000 1.318 65 S CA 0.793 58.814 58.200 -0.299 0.000 1.056 65 S CB 0.854 63.939 63.200 -0.192 0.000 0.853 65 S HN 0.669 nan 8.310 nan 0.000 0.505 66 R N -0.028 120.333 120.500 -0.233 0.000 3.408 66 R HA -0.135 4.205 4.340 0.000 0.000 0.494 66 R C -1.002 175.182 176.300 -0.194 0.000 0.800 66 R CA 0.734 56.729 56.100 -0.175 0.000 1.331 66 R CB -2.386 27.838 30.300 -0.126 0.000 2.035 66 R HN 0.545 nan 8.270 nan 0.000 0.464 67 I N 1.977 122.392 120.570 -0.258 0.000 2.582 67 I HA 0.556 4.726 4.170 0.000 0.000 0.292 67 I C 0.149 176.099 176.117 -0.278 0.000 1.066 67 I CA -0.650 60.500 61.300 -0.251 0.000 1.053 67 I CB 2.136 40.007 38.000 -0.215 0.000 1.241 67 I HN 0.392 nan 8.210 nan 0.000 0.421 68 S N 6.591 122.181 115.700 -0.183 0.000 2.720 68 S HA 0.826 5.296 4.470 0.000 0.000 0.287 68 S C -0.895 173.690 174.600 -0.026 0.000 1.168 68 S CA -0.755 57.433 58.200 -0.020 0.000 0.832 68 S CB 2.580 65.742 63.200 -0.064 0.000 1.166 68 S HN 0.620 nan 8.310 nan 0.000 0.493 69 I N -0.640 119.964 120.570 0.056 0.000 2.529 69 I HA 0.620 4.790 4.170 0.000 0.000 0.284 69 I C -0.854 175.265 176.117 0.004 0.000 1.088 69 I CA -0.588 60.688 61.300 -0.040 0.000 1.062 69 I CB 1.605 39.553 38.000 -0.087 0.000 1.218 69 I HN 0.534 nan 8.210 nan 0.000 0.442 70 S N 5.143 120.906 115.700 0.104 0.000 2.758 70 S HA 0.752 5.222 4.470 0.000 0.000 0.292 70 S C -0.122 174.706 174.600 0.380 0.000 1.131 70 S CA -1.005 57.286 58.200 0.152 0.000 0.997 70 S CB 1.545 64.780 63.200 0.059 0.000 1.111 70 S HN 0.848 nan 8.310 nan 0.000 0.552 71 R N 0.241 120.981 120.500 0.400 0.000 2.734 71 R HA 0.379 4.719 4.340 0.000 0.000 0.268 71 R C -1.635 174.900 176.300 0.392 0.000 1.785 71 R CA -0.378 56.111 56.100 0.647 0.000 1.461 71 R CB 0.026 30.693 30.300 0.613 0.000 1.308 71 R HN 0.355 nan 8.270 nan 0.000 0.586 72 D N 2.800 123.468 120.400 0.447 0.000 2.741 72 D HA 0.016 4.656 4.640 0.000 0.000 0.233 72 D C 0.669 177.056 176.300 0.145 0.000 1.160 72 D CA 0.121 54.287 54.000 0.277 0.000 1.003 72 D CB 0.847 41.880 40.800 0.389 0.000 1.064 72 D HN 0.600 nan 8.370 nan 0.000 0.503 73 T N -1.356 113.234 114.554 0.060 0.000 2.665 73 T HA -0.271 4.079 4.350 0.000 0.000 0.268 73 T C 2.102 176.770 174.700 -0.054 0.000 1.035 73 T CA 1.792 63.861 62.100 -0.052 0.000 1.151 73 T CB -0.455 68.381 68.868 -0.054 0.000 0.862 73 T HN 0.305 nan 8.240 nan 0.000 0.438 74 S N 2.145 117.832 115.700 -0.022 0.000 2.374 74 S HA -0.115 4.355 4.470 0.000 0.000 0.227 74 S C 1.441 176.025 174.600 -0.026 0.000 1.037 74 S CA 0.803 58.986 58.200 -0.029 0.000 1.024 74 S CB -0.461 62.731 63.200 -0.013 0.000 0.861 74 S HN 0.325 nan 8.310 nan 0.000 0.456 75 K N 2.263 122.668 120.400 0.008 0.000 3.129 75 K HA 0.292 4.612 4.320 0.000 0.000 0.241 75 K C -0.365 176.233 176.600 -0.003 0.000 1.239 75 K CA -0.287 56.012 56.287 0.019 0.000 1.239 75 K CB -1.352 31.192 32.500 0.073 0.000 1.347 75 K HN 0.514 nan 8.250 nan 0.000 0.435 76 N N 2.401 121.063 118.700 -0.064 0.000 2.885 76 N HA -0.249 4.491 4.740 0.000 0.000 0.290 76 N C -0.948 174.469 175.510 -0.154 0.000 1.013 76 N CA 0.893 53.860 53.050 -0.138 0.000 0.851 76 N CB -0.146 38.246 38.487 -0.159 0.000 0.945 76 N HN 0.379 nan 8.380 nan 0.000 0.600 77 Q N 0.245 119.973 119.800 -0.121 0.000 2.435 77 Q HA 0.522 4.862 4.340 0.000 0.000 0.282 77 Q C -1.461 174.570 176.000 0.052 0.000 1.020 77 Q CA -0.700 55.017 55.803 -0.143 0.000 0.820 77 Q CB 1.339 29.909 28.738 -0.281 0.000 1.436 77 Q HN 0.096 nan 8.270 nan 0.000 0.395 78 F N 0.842 120.792 119.950 0.001 0.000 2.563 78 F HA 0.649 5.176 4.527 -0.000 0.000 0.316 78 F C -0.800 175.097 175.800 0.161 0.000 1.076 78 F CA -1.135 57.011 58.000 0.243 0.000 0.921 78 F CB 1.253 40.416 39.000 0.271 0.000 1.209 78 F HN 0.427 nan 8.300 nan 0.000 0.462 79 F N 1.809 121.978 119.950 0.364 0.000 2.661 79 F HA 0.777 5.304 4.527 0.000 0.000 0.347 79 F C -0.192 175.560 175.800 -0.079 0.000 1.086 79 F CA -1.209 56.894 58.000 0.172 0.000 1.016 79 F CB 1.743 40.784 39.000 0.068 0.000 1.368 79 F HN 0.303 nan 8.300 nan 0.000 0.505 80 M N 0.735 120.257 119.600 -0.130 0.000 2.322 80 M HA 0.507 4.987 4.480 0.000 0.000 0.285 80 M C -2.132 173.954 176.300 -0.357 0.000 1.119 80 M CA -0.186 54.799 55.300 -0.524 0.000 0.953 80 M CB 2.481 34.242 32.600 -1.399 0.000 1.701 80 M HN 0.639 nan 8.290 nan 0.000 0.479 81 Q N 1.832 121.454 119.800 -0.296 0.000 2.378 81 Q HA 0.946 5.286 4.340 0.000 0.000 0.276 81 Q C -1.588 174.248 176.000 -0.274 0.000 1.083 81 Q CA -1.304 54.357 55.803 -0.236 0.000 0.856 81 Q CB 3.243 31.887 28.738 -0.157 0.000 1.383 81 Q HN 0.733 nan 8.270 nan 0.000 0.458 82 V N 0.405 120.298 119.914 -0.035 0.000 3.023 82 V HA 0.441 4.561 4.120 0.000 0.000 0.294 82 V C -1.039 175.053 176.094 -0.002 0.000 1.324 82 V CA -0.585 61.701 62.300 -0.022 0.000 0.979 82 V CB 2.502 34.311 31.823 -0.023 0.000 1.093 82 V HN 1.023 nan 8.190 nan 0.000 0.434 83 T N -0.723 113.838 114.554 0.011 0.000 2.916 83 T HA 0.378 4.728 4.350 0.000 0.000 0.292 83 T C 0.814 175.531 174.700 0.029 0.000 1.064 83 T CA 0.115 62.227 62.100 0.021 0.000 1.011 83 T CB 1.791 70.674 68.868 0.025 0.000 1.152 83 T HN 0.510 nan 8.240 nan 0.000 0.510 84 T N 0.827 115.401 114.554 0.032 0.000 2.849 84 T HA -0.073 4.277 4.350 0.000 0.000 0.270 84 T C 1.121 175.830 174.700 0.015 0.000 1.066 84 T CA 1.481 63.599 62.100 0.030 0.000 1.130 84 T CB -0.343 68.550 68.868 0.042 0.000 0.864 84 T HN 0.735 nan 8.240 nan 0.000 0.481 85 E N 1.084 121.310 120.200 0.043 0.000 2.335 85 E HA -0.014 4.336 4.350 0.000 0.000 0.191 85 E C 0.258 176.892 176.600 0.056 0.000 1.150 85 E CA 0.125 56.567 56.400 0.071 0.000 1.001 85 E CB 0.090 29.851 29.700 0.101 0.000 1.127 85 E HN 0.415 nan 8.360 nan 0.000 0.462 86 D N -0.085 120.329 120.400 0.023 0.000 2.520 86 D HA 0.018 4.658 4.640 0.000 0.000 0.223 86 D C -0.085 176.251 176.300 0.060 0.000 1.186 86 D CA 0.142 54.193 54.000 0.084 0.000 0.821 86 D CB 0.762 41.623 40.800 0.100 0.000 1.072 86 D HN -0.080 nan 8.370 nan 0.000 0.518 87 T N 0.914 115.414 114.554 -0.089 0.000 2.834 87 T HA 0.529 4.879 4.350 0.000 0.000 0.298 87 T C 0.516 175.046 174.700 -0.284 0.000 0.966 87 T CA 0.247 62.265 62.100 -0.137 0.000 1.141 87 T CB 1.187 69.959 68.868 -0.161 0.000 0.905 87 T HN 0.234 nan 8.240 nan 0.000 0.535 88 G N 2.033 110.713 108.800 -0.199 0.000 2.315 88 G HA2 0.478 4.438 3.960 0.000 0.000 0.294 88 G HA3 0.478 4.438 3.960 0.000 0.000 0.294 88 G C -0.586 174.117 174.900 -0.329 0.000 1.300 88 G CA -0.406 44.519 45.100 -0.293 0.000 0.843 88 G HN 0.795 nan 8.290 nan 0.000 0.527 89 T N -1.851 112.478 114.554 -0.374 0.000 2.902 89 T HA 0.765 5.115 4.350 0.000 0.000 0.283 89 T C -1.076 173.247 174.700 -0.628 0.000 1.009 89 T CA -0.550 61.317 62.100 -0.388 0.000 1.051 89 T CB 1.374 70.014 68.868 -0.379 0.000 0.999 89 T HN 0.487 nan 8.240 nan 0.000 0.474 90 F N 2.081 121.912 119.950 -0.197 0.000 2.460 90 F HA 0.497 5.024 4.527 0.000 0.000 0.341 90 F C -0.849 174.954 175.800 0.004 0.000 1.130 90 F CA -1.044 56.975 58.000 0.032 0.000 0.962 90 F CB 1.415 40.518 39.000 0.171 0.000 1.171 90 F HN 0.560 nan 8.300 nan 0.000 0.436 91 Y N 2.027 122.574 120.300 0.411 0.000 2.341 91 Y HA 0.517 5.067 4.550 0.000 0.000 0.337 91 Y C 0.461 176.330 175.900 -0.051 0.000 1.014 91 Y CA -1.540 56.711 58.100 0.252 0.000 1.111 91 Y CB 1.075 39.767 38.460 0.386 0.000 1.194 91 Y HN 0.699 nan 8.280 nan 0.000 0.462 92 c N 0.337 118.785 118.600 -0.255 0.000 2.382 92 c HA 0.929 5.499 4.570 0.000 0.000 0.363 92 c C 0.067 173.898 174.090 -0.431 0.000 1.213 92 c CA -0.333 55.496 56.329 -0.833 0.000 2.363 92 c CB 0.849 42.751 42.510 -1.012 0.000 2.397 92 c HN 0.882 nan 8.230 nan 0.000 0.573 93 T N 1.672 115.899 114.554 -0.544 0.000 2.923 93 T HA 0.476 4.826 4.350 0.000 0.000 0.311 93 T C -0.780 173.637 174.700 -0.470 0.000 1.183 93 T CA -0.458 61.262 62.100 -0.633 0.000 1.020 93 T CB 1.385 69.566 68.868 -1.145 0.000 1.165 93 T HN 0.911 nan 8.240 nan 0.000 0.482 94 R N 1.017 121.229 120.500 -0.480 0.000 2.459 94 R HA 0.438 4.778 4.340 0.000 0.000 0.281 94 R C 0.894 176.969 176.300 -0.374 0.000 1.050 94 R CA -0.329 55.485 56.100 -0.477 0.000 1.055 94 R CB 0.802 30.594 30.300 -0.846 0.000 1.045 94 R HN 0.891 nan 8.270 nan 0.000 0.495 95 G N 2.750 111.387 108.800 -0.272 0.000 3.356 95 G HA2 -0.040 3.920 3.960 0.000 0.000 0.239 95 G HA3 -0.040 3.920 3.960 0.000 0.000 0.239 95 G C -0.022 174.753 174.900 -0.209 0.000 1.252 95 G CA -0.103 44.864 45.100 -0.222 0.000 1.611 95 G HN 0.704 nan 8.290 nan 0.000 0.580 96 N N -1.124 117.438 118.700 -0.231 0.000 3.262 96 N HA 0.174 4.914 4.740 0.000 0.000 0.162 96 N C 0.332 175.738 175.510 -0.172 0.000 1.135 96 N CA 0.547 53.488 53.050 -0.181 0.000 2.575 96 N CB 0.121 38.509 38.487 -0.164 0.000 1.212 96 N HN 0.624 nan 8.380 nan 0.000 0.758 97 G N 0.045 108.732 108.800 -0.189 0.000 2.352 97 G HA2 0.250 4.210 3.960 0.000 0.000 0.283 97 G HA3 0.250 4.210 3.960 0.000 0.000 0.283 97 G C -1.607 173.210 174.900 -0.137 0.000 1.308 97 G CA -0.100 44.927 45.100 -0.122 0.000 0.892 97 G HN 0.272 nan 8.290 nan 0.000 0.504 104 G N 0.491 109.480 108.800 0.315 0.000 2.437 104 G HA2 0.441 4.401 3.960 0.000 0.000 0.319 104 G HA3 0.441 4.401 3.960 0.000 0.000 0.319 104 G C -0.119 174.995 174.900 0.357 0.000 1.158 104 G CA -0.427 44.821 45.100 0.247 0.000 0.899 104 G HN 0.363 nan 8.290 nan 0.000 0.502 105 Q N -0.166 119.779 119.800 0.242 0.000 2.557 105 Q HA 0.271 4.611 4.340 0.000 0.000 0.217 105 Q C 1.394 177.535 176.000 0.234 0.000 0.978 105 Q CA 0.880 56.825 55.803 0.236 0.000 0.950 105 Q CB -0.466 28.348 28.738 0.127 0.000 0.991 105 Q HN 1.242 nan 8.270 nan 0.000 0.533 106 G N -0.651 108.271 108.800 0.203 0.000 2.757 106 G HA2 -0.203 3.757 3.960 0.000 0.000 0.686 106 G HA3 -0.203 3.757 3.960 0.000 0.000 0.686 106 G C -0.519 174.324 174.900 -0.095 0.000 1.452 106 G CA -0.261 44.727 45.100 -0.185 0.000 0.922 106 G HN 0.122 nan 8.290 nan 0.000 0.588 107 T N 2.110 116.626 114.554 -0.064 0.000 2.807 107 T HA 0.686 5.036 4.350 0.000 0.000 0.279 107 T C 0.385 175.097 174.700 0.021 0.000 0.993 107 T CA 0.004 62.120 62.100 0.027 0.000 0.970 107 T CB 1.544 70.484 68.868 0.119 0.000 0.950 107 T HN 0.796 nan 8.240 nan 0.000 0.441 108 T N 4.862 119.409 114.554 -0.011 0.000 2.837 108 T HA 0.591 4.941 4.350 0.000 0.000 0.285 108 T C -0.655 174.056 174.700 0.018 0.000 0.984 108 T CA -0.788 61.299 62.100 -0.022 0.000 1.049 108 T CB 0.521 69.346 68.868 -0.071 0.000 0.947 108 T HN 0.135 nan 8.240 nan 0.000 0.472 109 L N 2.956 124.215 121.223 0.059 0.000 2.370 109 L HA 0.683 5.023 4.340 0.000 0.000 0.266 109 L C 0.317 177.191 176.870 0.007 0.000 1.002 109 L CA -0.585 54.287 54.840 0.053 0.000 0.818 109 L CB 2.004 44.141 42.059 0.131 0.000 1.325 109 L HN 0.731 nan 8.230 nan 0.000 0.418 110 T N 0.573 115.114 114.554 -0.021 0.000 2.901 110 T HA 0.806 5.156 4.350 0.000 0.000 0.293 110 T C -0.735 173.976 174.700 0.018 0.000 1.084 110 T CA -0.616 61.466 62.100 -0.030 0.000 1.008 110 T CB 2.696 71.498 68.868 -0.110 0.000 1.170 110 T HN 0.219 nan 8.240 nan 0.000 0.509 111 V N 1.445 121.396 119.914 0.061 0.000 2.757 111 V HA 0.510 4.630 4.120 0.000 0.000 0.262 111 V C -0.460 175.710 176.094 0.127 0.000 0.971 111 V CA -0.437 61.911 62.300 0.081 0.000 0.906 111 V CB 1.031 32.882 31.823 0.046 0.000 1.056 111 V HN 0.950 nan 8.190 nan 0.000 0.489 112 S N 1.381 117.198 115.700 0.196 0.000 2.971 112 S HA 0.403 4.873 4.470 0.000 0.000 0.320 112 S C 1.328 175.999 174.600 0.118 0.000 1.111 112 S CA 0.227 58.536 58.200 0.183 0.000 0.870 112 S CB 1.806 65.186 63.200 0.301 0.000 1.331 112 S HN 0.908 nan 8.310 nan 0.000 0.635 113 S N 0.940 116.667 115.700 0.045 0.000 2.559 113 S HA 0.260 4.730 4.470 0.000 0.000 0.250 113 S C 0.927 175.553 174.600 0.042 0.000 0.977 113 S CA 0.868 59.074 58.200 0.010 0.000 0.958 113 S CB -1.446 61.720 63.200 -0.056 0.000 0.751 113 S HN 1.818 nan 8.310 nan 0.000 0.534 114 A N 0.186 123.078 122.820 0.119 0.000 6.215 114 A HA 0.091 4.411 4.320 0.000 0.000 0.239 114 A C 0.052 177.738 177.584 0.169 0.000 2.274 114 A CA 0.346 52.480 52.037 0.161 0.000 0.700 114 A CB -1.656 17.399 19.000 0.092 0.000 0.946 114 A HN 1.210 nan 8.150 nan 0.000 0.354 115 K N -1.816 118.677 120.400 0.154 0.000 6.399 115 K HA -0.060 4.260 4.320 0.000 0.000 0.786 115 K C -0.289 176.469 176.600 0.264 0.000 1.948 115 K CA 1.306 57.681 56.287 0.146 0.000 1.668 115 K CB -2.242 30.301 32.500 0.072 0.000 2.091 115 K HN 1.656 nan 8.250 nan 0.000 0.304 116 T N 2.302 116.995 114.554 0.232 0.000 2.897 116 T HA 0.523 4.873 4.350 0.000 0.000 0.294 116 T C -0.291 174.557 174.700 0.247 0.000 1.004 116 T CA 0.244 62.511 62.100 0.278 0.000 1.106 116 T CB 0.537 69.523 68.868 0.198 0.000 0.949 116 T HN 0.402 nan 8.240 nan 0.000 0.520 117 T N 6.936 121.660 114.554 0.282 0.000 3.011 117 T HA 0.455 4.805 4.350 0.000 0.000 0.303 117 T C -2.803 171.900 174.700 0.004 0.000 0.997 117 T CA -1.012 61.183 62.100 0.158 0.000 1.007 117 T CB 1.837 70.801 68.868 0.160 0.000 1.017 117 T HN 0.306 nan 8.240 nan 0.000 0.443 118 P HA 0.302 nan 4.420 nan 0.000 0.275 118 P C -2.435 174.770 177.300 -0.158 0.000 1.228 118 P CA -1.525 61.428 63.100 -0.245 0.000 0.786 118 P CB -0.041 31.619 31.700 -0.067 0.000 0.927 119 P HA 0.081 nan 4.420 nan 0.000 0.274 119 P C -0.744 176.500 177.300 -0.094 0.000 1.231 119 P CA -0.022 63.073 63.100 -0.010 0.000 0.790 119 P CB 0.660 32.355 31.700 -0.008 0.000 0.951 120 S N 0.948 116.584 115.700 -0.106 0.000 2.422 120 S HA 0.277 4.747 4.470 0.000 0.000 0.298 120 S C 0.064 174.340 174.600 -0.540 0.000 1.118 120 S CA -0.562 57.435 58.200 -0.337 0.000 1.083 120 S CB 0.198 63.274 63.200 -0.206 0.000 0.971 120 S HN 0.183 nan 8.310 nan 0.000 0.478 121 V N 5.503 125.083 119.914 -0.557 0.000 2.333 121 V HA 0.359 4.479 4.120 0.000 0.000 0.274 121 V C -1.147 174.641 176.094 -0.510 0.000 1.028 121 V CA -0.611 61.445 62.300 -0.406 0.000 0.851 121 V CB -0.215 31.474 31.823 -0.224 0.000 1.000 121 V HN 0.723 nan 8.190 nan 0.000 0.456 122 Y N 6.547 126.860 120.300 0.020 0.000 2.328 122 Y HA 0.505 5.055 4.550 0.000 0.000 0.336 122 Y C -2.044 173.877 175.900 0.036 0.000 0.960 122 Y CA -3.283 54.833 58.100 0.026 0.000 1.134 122 Y CB 1.774 40.252 38.460 0.030 0.000 1.166 122 Y HN 0.439 nan 8.280 nan 0.000 0.464 123 P HA 0.212 nan 4.420 nan 0.000 0.271 123 P C -0.946 176.443 177.300 0.149 0.000 1.218 123 P CA -0.071 63.113 63.100 0.139 0.000 0.780 123 P CB 1.461 33.228 31.700 0.112 0.000 0.901 124 L N 1.542 122.856 121.223 0.152 0.000 2.442 124 L HA 0.591 4.931 4.340 0.000 0.000 0.261 124 L C 0.171 177.111 176.870 0.117 0.000 1.000 124 L CA -0.790 54.126 54.840 0.127 0.000 0.882 124 L CB 1.483 43.621 42.059 0.131 0.000 1.207 124 L HN 0.313 nan 8.230 nan 0.000 0.443 125 A N 3.009 125.883 122.820 0.090 0.000 2.312 125 A HA 0.855 5.175 4.320 0.000 0.000 0.328 125 A C -2.299 175.316 177.584 0.053 0.000 1.158 125 A CA -1.522 50.559 52.037 0.073 0.000 0.821 125 A CB 0.218 19.257 19.000 0.065 0.000 1.170 125 A HN 0.488 nan 8.150 nan 0.000 0.490 126 P HA -0.022 nan 4.420 nan 0.000 0.255 126 P C 1.298 178.614 177.300 0.026 0.000 1.151 126 P CA 1.227 64.346 63.100 0.031 0.000 0.767 126 P CB 0.310 32.024 31.700 0.023 0.000 0.736 127 G N 2.669 111.483 108.800 0.023 0.000 2.631 127 G HA2 -0.201 3.759 3.960 0.000 0.000 0.221 127 G HA3 -0.201 3.759 3.960 0.000 0.000 0.221 127 G C 0.138 175.047 174.900 0.015 0.000 1.095 127 G CA 0.505 45.616 45.100 0.018 0.000 0.727 127 G HN 0.547 nan 8.290 nan 0.000 0.587 128 S N -1.384 114.325 115.700 0.015 0.000 2.536 128 S HA 0.550 5.020 4.470 0.000 0.000 0.246 128 S C 0.894 175.501 174.600 0.012 0.000 1.077 128 S CA -0.223 57.984 58.200 0.012 0.000 1.091 128 S CB 1.340 64.546 63.200 0.009 0.000 1.148 128 S HN 0.537 nan 8.310 nan 0.000 0.447 129 A N 2.523 125.351 122.820 0.014 0.000 2.054 129 A HA -0.004 4.316 4.320 0.000 0.000 0.225 129 A C 1.629 179.219 177.584 0.010 0.000 1.209 129 A CA 1.988 54.033 52.037 0.013 0.000 0.678 129 A CB -1.382 17.626 19.000 0.013 0.000 0.823 129 A HN 1.812 nan 8.150 nan 0.000 0.484 134 T N -0.098 114.456 114.554 -0.000 0.000 5.658 134 T HA -0.162 4.188 4.350 0.000 0.000 0.271 134 T C -0.362 174.337 174.700 -0.002 0.000 2.170 134 T CA 1.291 63.391 62.100 -0.001 0.000 3.657 134 T CB -2.175 66.693 68.868 0.001 0.000 0.929 134 T HN 0.683 nan 8.240 nan 0.000 1.134 135 N N 0.993 119.691 118.700 -0.003 0.000 2.405 135 N HA 0.536 5.276 4.740 0.000 0.000 0.299 135 N C 1.309 176.814 175.510 -0.007 0.000 1.075 135 N CA 0.207 53.255 53.050 -0.004 0.000 0.884 135 N CB 1.964 40.449 38.487 -0.003 0.000 1.194 135 N HN 0.231 nan 8.380 nan 0.000 0.491 136 S N 2.689 118.384 115.700 -0.008 0.000 2.575 136 S HA -0.298 4.172 4.470 0.000 0.000 0.304 136 S C 0.887 175.477 174.600 -0.017 0.000 1.237 136 S CA 1.918 60.111 58.200 -0.012 0.000 1.122 136 S CB -0.910 62.283 63.200 -0.012 0.000 1.073 136 S HN 0.767 nan 8.310 nan 0.000 0.450 137 M N -1.463 118.126 119.600 -0.019 0.000 2.578 137 M HA 0.824 5.304 4.480 0.000 0.000 0.276 137 M C -1.040 175.244 176.300 -0.027 0.000 1.245 137 M CA -1.045 54.239 55.300 -0.027 0.000 0.871 137 M CB 2.108 34.686 32.600 -0.038 0.000 1.722 137 M HN 0.001 nan 8.290 nan 0.000 0.473 138 V N 0.528 120.421 119.914 -0.036 0.000 2.881 138 V HA 0.764 4.884 4.120 0.000 0.000 0.316 138 V C -0.848 175.217 176.094 -0.048 0.000 1.070 138 V CA -0.025 62.256 62.300 -0.031 0.000 0.976 138 V CB 2.322 34.130 31.823 -0.024 0.000 1.038 138 V HN 1.017 nan 8.190 nan 0.000 0.446 139 T N 6.798 121.334 114.554 -0.030 0.000 2.892 139 T HA 0.550 4.900 4.350 0.000 0.000 0.311 139 T C -0.473 174.221 174.700 -0.011 0.000 1.033 139 T CA -0.166 61.913 62.100 -0.035 0.000 0.991 139 T CB 0.519 69.386 68.868 -0.001 0.000 0.981 139 T HN 0.504 nan 8.240 nan 0.000 0.457 140 L N 1.905 123.100 121.223 -0.046 0.000 2.376 140 L HA 1.002 5.342 4.340 0.000 0.000 0.267 140 L C 0.785 177.717 176.870 0.104 0.000 1.035 140 L CA -1.014 53.842 54.840 0.026 0.000 0.800 140 L CB 1.457 43.519 42.059 0.005 0.000 1.290 140 L HN 0.743 nan 8.230 nan 0.000 0.462 141 G N -0.839 108.128 108.800 0.278 0.000 2.576 141 G HA2 0.523 4.483 3.960 0.000 0.000 0.290 141 G HA3 0.523 4.483 3.960 0.000 0.000 0.290 141 G C -1.941 173.208 174.900 0.415 0.000 1.442 141 G CA -0.417 44.953 45.100 0.449 0.000 0.792 141 G HN 0.943 nan 8.290 nan 0.000 0.491 142 c N 0.177 118.988 118.600 0.352 0.000 2.811 142 c HA 0.814 5.384 4.570 0.000 0.000 0.352 142 c C -0.931 173.238 174.090 0.133 0.000 1.098 142 c CA -1.017 55.406 56.329 0.157 0.000 1.295 142 c CB 0.445 42.956 42.510 0.001 0.000 1.758 142 c HN 1.166 nan 8.230 nan 0.000 0.488 143 L N 4.897 126.201 121.223 0.135 0.000 2.295 143 L HA 0.783 5.123 4.340 0.000 0.000 0.285 143 L C -0.305 176.628 176.870 0.104 0.000 1.035 143 L CA -0.109 54.818 54.840 0.145 0.000 0.806 143 L CB 1.747 43.911 42.059 0.175 0.000 1.214 143 L HN 0.718 nan 8.230 nan 0.000 0.426 144 V N 5.211 125.198 119.914 0.123 0.000 2.217 144 V HA 0.339 4.459 4.120 0.000 0.000 0.264 144 V C 0.320 176.546 176.094 0.219 0.000 1.107 144 V CA -0.650 61.725 62.300 0.125 0.000 0.913 144 V CB -0.026 31.875 31.823 0.130 0.000 1.153 144 V HN 0.718 nan 8.190 nan 0.000 0.469 145 K N 2.668 123.160 120.400 0.153 0.000 2.144 145 K HA 0.515 4.835 4.320 0.000 0.000 0.270 145 K C 0.994 177.662 176.600 0.114 0.000 1.005 145 K CA 0.335 56.710 56.287 0.147 0.000 0.932 145 K CB 1.071 33.688 32.500 0.196 0.000 1.021 145 K HN 0.895 nan 8.250 nan 0.000 0.462 146 G N 3.990 112.806 108.800 0.025 0.000 2.247 146 G HA2 -0.260 3.700 3.960 0.000 0.000 0.265 146 G HA3 -0.260 3.700 3.960 0.000 0.000 0.265 146 G C -0.640 174.274 174.900 0.022 0.000 0.861 146 G CA 1.157 46.244 45.100 -0.021 0.000 1.289 146 G HN 0.642 nan 8.290 nan 0.000 0.403 147 Y N -0.890 119.470 120.300 0.100 0.000 2.753 147 Y HA 0.907 5.457 4.550 0.000 0.000 0.324 147 Y C -0.397 175.698 175.900 0.326 0.000 1.147 147 Y CA -3.150 54.986 58.100 0.061 0.000 1.173 147 Y CB 1.342 39.700 38.460 -0.170 0.000 1.361 147 Y HN 0.687 nan 8.280 nan 0.000 0.545 148 F N 1.615 121.790 119.950 0.375 0.000 2.654 148 F HA 0.466 4.993 4.527 0.000 0.000 0.315 148 F C -3.103 172.930 175.800 0.389 0.000 1.042 148 F CA -1.409 56.831 58.000 0.399 0.000 1.048 148 F CB 1.621 40.761 39.000 0.233 0.000 1.287 148 F HN 0.459 nan 8.300 nan 0.000 0.501 149 P HA 0.347 nan 4.420 nan 0.000 0.346 149 P C -1.047 176.162 177.300 -0.151 0.000 1.325 149 P CA 0.057 62.710 63.100 -0.744 0.000 0.803 149 P CB 1.469 32.640 31.700 -0.882 0.000 1.856 150 E N -0.521 119.492 120.200 -0.311 0.000 2.232 150 E HA 0.458 4.808 4.350 0.000 0.000 0.264 150 E C -1.936 174.538 176.600 -0.210 0.000 0.973 150 E CA -1.719 54.537 56.400 -0.241 0.000 0.849 150 E CB 1.126 30.602 29.700 -0.373 0.000 1.198 150 E HN 0.420 nan 8.360 nan 0.000 0.407 151 P HA 0.375 nan 4.420 nan 0.000 0.330 151 P C -1.008 176.154 177.300 -0.229 0.000 1.274 151 P CA -0.489 62.504 63.100 -0.179 0.000 0.802 151 P CB 1.144 32.767 31.700 -0.129 0.000 1.384 152 V N -1.017 118.744 119.914 -0.255 0.000 3.096 152 V HA 0.565 4.685 4.120 0.000 0.000 0.319 152 V C -0.104 175.891 176.094 -0.165 0.000 1.103 152 V CA -0.269 61.859 62.300 -0.286 0.000 1.016 152 V CB 1.834 33.390 31.823 -0.445 0.000 1.090 152 V HN 0.622 nan 8.190 nan 0.000 0.449 153 T N 1.778 116.246 114.554 -0.143 0.000 3.103 153 T HA 0.293 4.643 4.350 0.000 0.000 0.352 153 T C -0.778 173.849 174.700 -0.121 0.000 1.048 153 T CA -0.248 61.788 62.100 -0.106 0.000 1.175 153 T CB 1.004 69.818 68.868 -0.089 0.000 1.029 153 T HN 0.706 nan 8.240 nan 0.000 0.498 154 V N 2.579 122.415 119.914 -0.130 0.000 2.383 154 V HA 0.899 5.019 4.120 0.000 0.000 0.275 154 V C 0.027 175.989 176.094 -0.219 0.000 1.036 154 V CA -0.178 61.995 62.300 -0.212 0.000 0.889 154 V CB 0.793 32.466 31.823 -0.251 0.000 0.985 154 V HN 0.842 nan 8.190 nan 0.000 0.459 155 T N 2.578 116.982 114.554 -0.250 0.000 2.926 155 T HA 0.771 5.121 4.350 0.000 0.000 0.289 155 T C -0.724 173.815 174.700 -0.268 0.000 1.054 155 T CA -0.684 61.333 62.100 -0.139 0.000 1.015 155 T CB 1.630 70.477 68.868 -0.036 0.000 1.167 155 T HN 0.760 nan 8.240 nan 0.000 0.526 162 S N -0.708 115.018 115.700 0.044 0.000 3.017 162 S HA -0.235 4.235 4.470 0.000 0.000 0.283 162 S C 1.279 175.901 174.600 0.037 0.000 1.304 162 S CA 2.439 60.653 58.200 0.024 0.000 1.224 162 S CB -0.975 62.236 63.200 0.019 0.000 1.480 162 S HN 1.166 nan 8.310 nan 0.000 0.698 163 G N -1.364 107.479 108.800 0.072 0.000 2.284 163 G HA2 -0.254 3.706 3.960 0.000 0.000 0.201 163 G HA3 -0.254 3.706 3.960 0.000 0.000 0.201 163 G C 0.770 175.713 174.900 0.072 0.000 0.998 163 G CA 0.558 45.704 45.100 0.075 0.000 0.651 163 G HN 0.889 nan 8.290 nan 0.000 0.489 164 S N -0.025 115.714 115.700 0.064 0.000 2.400 164 S HA -0.073 4.397 4.470 0.000 0.000 0.234 164 S C 1.180 175.806 174.600 0.044 0.000 1.049 164 S CA 1.080 59.308 58.200 0.047 0.000 1.039 164 S CB -0.117 63.110 63.200 0.045 0.000 0.856 164 S HN 0.485 nan 8.310 nan 0.000 0.465 165 L N 2.823 124.089 121.223 0.072 0.000 2.315 165 L HA 0.227 4.567 4.340 0.000 0.000 0.278 165 L C -0.155 176.729 176.870 0.023 0.000 1.088 165 L CA -0.384 54.475 54.840 0.032 0.000 0.899 165 L CB 0.478 42.548 42.059 0.018 0.000 1.277 165 L HN 0.118 nan 8.230 nan 0.000 0.431 166 S N -0.151 115.546 115.700 -0.004 0.000 2.312 166 S HA 0.501 4.971 4.470 0.000 0.000 0.211 166 S C -0.096 174.473 174.600 -0.052 0.000 1.315 166 S CA -0.605 57.590 58.200 -0.009 0.000 1.267 166 S CB 0.519 63.727 63.200 0.014 0.000 1.072 166 S HN 0.352 nan 8.310 nan 0.000 0.490 167 S N 0.765 116.401 115.700 -0.107 0.000 2.562 167 S HA 0.818 5.288 4.470 0.000 0.000 0.274 167 S C 0.202 174.674 174.600 -0.214 0.000 1.160 167 S CA 0.037 58.158 58.200 -0.131 0.000 0.933 167 S CB 1.334 64.477 63.200 -0.095 0.000 1.100 167 S HN 1.509 nan 8.310 nan 0.000 0.468 172 H N 2.206 121.207 119.070 -0.116 0.000 2.581 172 H HA 0.596 5.152 4.556 0.000 0.000 0.308 172 H C -0.008 175.062 175.328 -0.430 0.000 1.040 172 H CA -0.371 55.458 56.048 -0.365 0.000 1.231 172 H CB 1.929 31.330 29.762 -0.602 0.000 1.396 172 H HN 0.504 nan 8.280 nan 0.000 0.467 173 T N 5.516 119.959 114.554 -0.184 0.000 2.756 173 T HA 0.291 4.641 4.350 0.000 0.000 0.290 173 T C 0.222 174.801 174.700 -0.200 0.000 0.985 173 T CA -0.532 61.529 62.100 -0.065 0.000 0.955 173 T CB -0.099 68.803 68.868 0.057 0.000 0.930 173 T HN 0.171 nan 8.240 nan 0.000 0.451 174 F N 3.841 123.874 119.950 0.138 0.000 2.399 174 F HA 0.385 4.912 4.527 0.000 0.000 0.342 174 F C -1.730 174.130 175.800 0.100 0.000 1.106 174 F CA -2.597 55.462 58.000 0.098 0.000 1.196 174 F CB -0.136 38.919 39.000 0.092 0.000 1.163 174 F HN 0.327 nan 8.300 nan 0.000 0.547 175 P HA 0.101 nan 4.420 nan 0.000 0.268 175 P C -0.885 176.543 177.300 0.213 0.000 1.208 175 P CA -0.163 63.045 63.100 0.179 0.000 0.777 175 P CB 0.483 32.270 31.700 0.145 0.000 0.875 176 A N 2.291 125.240 122.820 0.215 0.000 2.354 176 A HA 0.435 4.755 4.320 0.000 0.000 0.269 176 A C -0.403 177.350 177.584 0.282 0.000 1.109 176 A CA -0.253 51.948 52.037 0.273 0.000 0.800 176 A CB 0.208 19.403 19.000 0.325 0.000 1.045 176 A HN 0.364 nan 8.150 nan 0.000 0.489 177 V N 3.153 123.204 119.914 0.228 0.000 2.417 177 V HA 0.203 4.323 4.120 0.000 0.000 0.291 177 V C 0.037 176.145 176.094 0.024 0.000 1.024 177 V CA -0.494 61.886 62.300 0.133 0.000 0.861 177 V CB 1.470 33.337 31.823 0.072 0.000 0.985 177 V HN 0.824 nan 8.190 nan 0.000 0.436 178 L N 5.448 126.605 121.223 -0.110 0.000 2.449 178 L HA 0.144 4.484 4.340 0.000 0.000 0.266 178 L C 0.777 177.506 176.870 -0.235 0.000 1.321 178 L CA 0.764 55.354 54.840 -0.416 0.000 1.194 178 L CB -0.236 41.604 42.059 -0.366 0.000 1.384 178 L HN 0.801 nan 8.230 nan 0.000 0.438 179 Q N 4.595 124.280 119.800 -0.190 0.000 2.402 179 Q HA 0.313 4.653 4.340 0.000 0.000 0.238 179 Q C 0.047 175.968 176.000 -0.131 0.000 1.126 179 Q CA 0.554 56.287 55.803 -0.117 0.000 0.904 179 Q CB 0.268 28.964 28.738 -0.070 0.000 1.357 179 Q HN 0.918 nan 8.270 nan 0.000 0.491 184 L N 1.517 122.601 121.223 -0.231 0.000 2.422 184 L HA 0.521 4.861 4.340 0.000 0.000 0.264 184 L C -0.824 175.894 176.870 -0.253 0.000 0.984 184 L CA -1.016 53.735 54.840 -0.149 0.000 0.819 184 L CB 1.582 43.588 42.059 -0.087 0.000 1.330 184 L HN -0.065 nan 8.230 nan 0.000 0.410 185 Y N 0.573 120.707 120.300 -0.277 0.000 2.298 185 Y HA 0.499 5.049 4.550 0.000 0.000 0.329 185 Y C 0.531 176.086 175.900 -0.575 0.000 1.293 185 Y CA 0.061 57.876 58.100 -0.475 0.000 1.388 185 Y CB 1.668 39.681 38.460 -0.744 0.000 1.309 185 Y HN 0.396 nan 8.280 nan 0.000 0.544 186 T N 3.073 117.567 114.554 -0.099 0.000 3.041 186 T HA 0.515 4.865 4.350 0.000 0.000 0.321 186 T C -1.567 173.238 174.700 0.175 0.000 1.184 186 T CA -0.689 61.425 62.100 0.024 0.000 1.050 186 T CB 1.284 70.172 68.868 0.033 0.000 1.159 186 T HN 0.585 nan 8.240 nan 0.000 0.469 187 L N 1.251 122.632 121.223 0.263 0.000 2.322 187 L HA 0.965 5.305 4.340 0.000 0.000 0.252 187 L C -1.166 175.844 176.870 0.234 0.000 1.055 187 L CA -0.384 54.616 54.840 0.268 0.000 0.849 187 L CB 2.317 44.566 42.059 0.316 0.000 1.446 187 L HN 0.669 nan 8.230 nan 0.000 0.416 188 S N 0.236 116.110 115.700 0.290 0.000 2.556 188 S HA 0.692 5.162 4.470 0.000 0.000 0.271 188 S C -1.638 173.274 174.600 0.519 0.000 1.135 188 S CA -0.507 57.895 58.200 0.337 0.000 0.858 188 S CB 1.894 65.238 63.200 0.239 0.000 1.114 188 S HN 0.637 nan 8.310 nan 0.000 0.468 189 S N 1.595 117.592 115.700 0.495 0.000 2.614 189 S HA 0.698 5.168 4.470 0.000 0.000 0.275 189 S C -1.185 173.852 174.600 0.728 0.000 1.161 189 S CA -0.554 57.986 58.200 0.568 0.000 0.969 189 S CB 0.900 64.351 63.200 0.419 0.000 1.059 189 S HN 0.783 nan 8.310 nan 0.000 0.482 190 S N 2.631 118.684 115.700 0.588 0.000 2.503 190 S HA 0.805 5.275 4.470 0.000 0.000 0.301 190 S C -0.858 173.644 174.600 -0.163 0.000 1.087 190 S CA -0.810 57.577 58.200 0.311 0.000 1.042 190 S CB 1.672 65.088 63.200 0.360 0.000 1.043 190 S HN 0.801 nan 8.310 nan 0.000 0.489 191 V N 2.873 122.461 119.914 -0.542 0.000 2.483 191 V HA 0.654 4.774 4.120 0.000 0.000 0.297 191 V C -0.271 175.557 176.094 -0.444 0.000 1.027 191 V CA -0.346 61.452 62.300 -0.836 0.000 0.855 191 V CB 1.795 32.578 31.823 -1.733 0.000 0.995 191 V HN 1.166 nan 8.190 nan 0.000 0.424 192 T N 3.786 118.140 114.554 -0.334 0.000 3.262 192 T HA 0.474 4.824 4.350 0.000 0.000 0.374 192 T C -0.295 174.296 174.700 -0.182 0.000 1.504 192 T CA -0.372 61.605 62.100 -0.204 0.000 1.158 192 T CB 0.667 69.440 68.868 -0.159 0.000 1.157 192 T HN 0.514 nan 8.240 nan 0.000 0.644 193 V N 3.714 123.526 119.914 -0.171 0.000 2.785 193 V HA 0.431 4.551 4.120 0.000 0.000 0.300 193 V C -2.219 173.826 176.094 -0.080 0.000 1.062 193 V CA -2.496 59.728 62.300 -0.126 0.000 1.029 193 V CB 1.352 33.105 31.823 -0.118 0.000 1.024 193 V HN 0.550 nan 8.190 nan 0.000 0.477 194 P HA -0.024 nan 4.420 nan 0.000 0.263 194 P C 0.635 177.916 177.300 -0.032 0.000 1.175 194 P CA 0.627 63.703 63.100 -0.041 0.000 0.761 194 P CB 0.516 32.196 31.700 -0.033 0.000 0.794 195 S N 1.850 117.534 115.700 -0.025 0.000 2.440 195 S HA -0.090 4.380 4.470 0.000 0.000 0.238 195 S C 0.863 175.455 174.600 -0.012 0.000 1.010 195 S CA 0.979 59.169 58.200 -0.017 0.000 0.972 195 S CB -0.433 62.759 63.200 -0.013 0.000 0.774 195 S HN 0.483 nan 8.310 nan 0.000 0.501 203 S N 0.504 116.212 115.700 0.014 0.000 2.380 203 S HA -0.145 4.325 4.470 0.000 0.000 0.229 203 S C 0.804 175.413 174.600 0.015 0.000 1.050 203 S CA 1.339 59.546 58.200 0.013 0.000 1.100 203 S CB -0.369 62.837 63.200 0.009 0.000 0.984 203 S HN 0.360 nan 8.310 nan 0.000 0.434 204 E N 2.230 122.439 120.200 0.014 0.000 2.316 204 E HA 0.197 4.547 4.350 0.000 0.000 0.275 204 E C -0.271 176.344 176.600 0.026 0.000 1.029 204 E CA 0.075 56.485 56.400 0.017 0.000 0.871 204 E CB 0.631 30.339 29.700 0.013 0.000 1.022 204 E HN 0.236 nan 8.360 nan 0.000 0.418 205 T N 1.641 116.213 114.554 0.031 0.000 2.918 205 T HA 0.265 4.615 4.350 0.000 0.000 0.302 205 T C 0.148 174.883 174.700 0.058 0.000 1.045 205 T CA -0.376 61.750 62.100 0.043 0.000 1.114 205 T CB 0.823 69.714 68.868 0.039 0.000 0.965 205 T HN 0.125 nan 8.240 nan 0.000 0.540 206 V N 3.099 123.063 119.914 0.082 0.000 2.623 206 V HA 0.514 4.634 4.120 0.000 0.000 0.304 206 V C -0.394 175.796 176.094 0.160 0.000 1.054 206 V CA -0.872 61.507 62.300 0.131 0.000 0.882 206 V CB 2.386 34.289 31.823 0.134 0.000 1.002 206 V HN 1.089 nan 8.190 nan 0.000 0.424 207 T N 1.731 116.387 114.554 0.170 0.000 2.906 207 T HA 0.254 4.604 4.350 0.000 0.000 0.302 207 T C -0.216 174.512 174.700 0.047 0.000 1.002 207 T CA -0.463 61.699 62.100 0.102 0.000 0.988 207 T CB 0.913 69.810 68.868 0.049 0.000 0.972 207 T HN 0.945 nan 8.240 nan 0.000 0.447 208 c N 4.413 122.967 118.600 -0.077 0.000 2.555 208 c HA 0.404 4.974 4.570 0.000 0.000 0.385 208 c C 0.228 174.131 174.090 -0.312 0.000 1.296 208 c CA -1.016 55.038 56.329 -0.458 0.000 1.757 208 c CB -1.335 40.672 42.510 -0.838 0.000 2.445 208 c HN 0.772 nan 8.230 nan 0.000 0.571 209 N N 4.080 122.602 118.700 -0.297 0.000 2.422 209 N HA 0.425 5.165 4.740 0.000 0.000 0.266 209 N C -0.997 174.386 175.510 -0.213 0.000 1.007 209 N CA -0.335 52.601 53.050 -0.190 0.000 0.941 209 N CB 1.936 40.351 38.487 -0.119 0.000 1.115 209 N HN 0.617 nan 8.380 nan 0.000 0.492 210 V N 1.332 121.142 119.914 -0.173 0.000 2.448 210 V HA 0.606 4.726 4.120 0.000 0.000 0.295 210 V C -0.086 175.940 176.094 -0.113 0.000 1.025 210 V CA -0.782 61.422 62.300 -0.160 0.000 0.859 210 V CB 1.338 33.059 31.823 -0.170 0.000 0.988 210 V HN 0.773 nan 8.190 nan 0.000 0.431 211 A N 3.294 126.052 122.820 -0.103 0.000 2.342 211 A HA 0.716 5.036 4.320 0.000 0.000 0.323 211 A C -0.535 177.012 177.584 -0.061 0.000 1.125 211 A CA -0.480 51.513 52.037 -0.073 0.000 0.785 211 A CB 0.851 19.806 19.000 -0.075 0.000 1.221 211 A HN 0.986 nan 8.150 nan 0.000 0.463 212 H N 5.298 124.277 119.070 -0.152 0.000 2.569 212 H HA 0.236 4.792 4.556 0.000 0.000 0.247 212 H C -2.055 173.197 175.328 -0.127 0.000 1.346 212 H CA -1.734 54.202 56.048 -0.187 0.000 1.502 212 H CB 1.324 30.964 29.762 -0.202 0.000 1.512 212 H HN 0.481 nan 8.280 nan 0.000 0.502 213 P HA -0.321 nan 4.420 nan 0.000 0.216 213 P C 1.456 178.529 177.300 -0.378 0.000 1.151 213 P CA 2.425 65.343 63.100 -0.304 0.000 0.953 213 P CB -0.195 31.361 31.700 -0.239 0.000 0.789 214 A N -0.248 122.239 122.820 -0.556 0.000 2.171 214 A HA -0.214 4.106 4.320 0.000 0.000 0.223 214 A C 1.987 179.453 177.584 -0.196 0.000 1.166 214 A CA 2.635 54.442 52.037 -0.383 0.000 0.668 214 A CB -1.330 17.443 19.000 -0.378 0.000 0.807 214 A HN 0.532 nan 8.150 nan 0.000 0.475 215 S N -4.005 111.594 115.700 -0.168 0.000 2.937 215 S HA 0.410 4.880 4.470 0.000 0.000 0.252 215 S C 0.574 175.208 174.600 0.056 0.000 1.022 215 S CA 0.999 59.247 58.200 0.079 0.000 1.079 215 S CB -0.070 63.317 63.200 0.312 0.000 1.035 215 S HN 1.140 nan 8.310 nan 0.000 0.594 216 S N 0.436 116.130 115.700 -0.010 0.000 3.011 216 S HA -0.176 4.294 4.470 0.000 0.000 0.278 216 S C 0.343 174.952 174.600 0.015 0.000 1.300 216 S CA 1.456 59.654 58.200 -0.005 0.000 1.248 216 S CB -2.062 61.140 63.200 0.003 0.000 1.517 216 S HN 0.850 nan 8.310 nan 0.000 0.685 217 T N 2.681 117.269 114.554 0.057 0.000 2.851 217 T HA 0.439 4.789 4.350 0.000 0.000 0.298 217 T C -0.226 174.484 174.700 0.016 0.000 0.977 217 T CA 0.126 62.256 62.100 0.051 0.000 1.126 217 T CB 1.114 70.035 68.868 0.089 0.000 0.916 217 T HN 0.153 nan 8.240 nan 0.000 0.529 218 K N 3.176 123.570 120.400 -0.011 0.000 2.535 218 K HA 0.590 4.910 4.320 0.000 0.000 0.250 218 K C -1.814 174.762 176.600 -0.039 0.000 0.948 218 K CA -0.710 55.559 56.287 -0.031 0.000 0.796 218 K CB 1.691 34.173 32.500 -0.030 0.000 1.216 218 K HN 0.408 nan 8.250 nan 0.000 0.432 219 V N 3.122 123.000 119.914 -0.059 0.000 2.888 219 V HA 0.516 4.636 4.120 0.000 0.000 0.309 219 V C -1.062 174.986 176.094 -0.076 0.000 1.114 219 V CA -0.932 61.329 62.300 -0.065 0.000 0.940 219 V CB 2.370 34.143 31.823 -0.084 0.000 1.021 219 V HN 0.724 nan 8.190 nan 0.000 0.426 220 D N 2.821 123.185 120.400 -0.061 0.000 2.757 220 D HA 0.557 5.197 4.640 0.000 0.000 0.249 220 D C -0.966 175.308 176.300 -0.044 0.000 1.168 220 D CA -0.668 53.295 54.000 -0.061 0.000 0.870 220 D CB 2.919 43.694 40.800 -0.041 0.000 1.411 220 D HN 0.244 nan 8.370 nan 0.000 0.525 221 K N 1.467 121.837 120.400 -0.050 0.000 2.397 221 K HA 0.323 4.643 4.320 0.000 0.000 0.253 221 K C -0.647 175.961 176.600 0.013 0.000 0.932 221 K CA -0.833 55.444 56.287 -0.016 0.000 0.795 221 K CB 1.944 34.431 32.500 -0.022 0.000 1.159 221 K HN 0.303 nan 8.250 nan 0.000 0.424 222 K N 3.468 123.890 120.400 0.037 0.000 2.159 222 K HA 0.502 4.822 4.320 0.000 0.000 0.266 222 K C -0.170 176.478 176.600 0.081 0.000 0.975 222 K CA -0.685 55.640 56.287 0.064 0.000 0.865 222 K CB 0.873 33.406 32.500 0.054 0.000 1.087 222 K HN 0.205 nan 8.250 nan 0.000 0.446 223 I N 0.000 120.638 120.570 0.113 0.000 2.984 223 I HA 0.000 4.170 4.170 0.000 0.000 0.288 223 I CA 0.000 61.369 61.300 0.114 0.000 1.566 223 I CB 0.000 38.096 38.000 0.160 0.000 1.214 223 I HN 0.000 nan 8.210 nan 0.000 0.494