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 2gcy_1_B DATA FIRST_RESID 1 DATA SEQUENCE QVQLQESGGG LVQPGGSLRL ScAASGFTFS DYYMYWVRQA PGKGLEWVAT DATA SEQUENCE ISDGGSYTYY PDSVKGRFTI SRDNSKNTLY LQMNSLRAED TAMYYcSRYR DATA SEQUENCE YDDAMDYWGQ GTLVTVSSAS TKGPSVFPLA PSSKSTSGGT AALGcLVKDY DATA SEQUENCE FPEPVTVSWN SGALTSGVHT FPAVLQSSGL YSLSSVVTVP SSSLGTQTYI DATA SEQUENCE cNVNHKPSNT KVDKKVEP 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.001 176.000 0.002 0.000 1.003 1 Q CA 0.000 55.818 55.803 0.024 0.000 1.022 1 Q CB 0.000 28.768 28.738 0.050 0.000 1.108 2 V N 3.233 123.080 119.914 -0.112 0.000 2.539 2 V HA -0.053 4.067 4.120 -0.000 0.000 0.300 2 V C -0.129 175.893 176.094 -0.119 0.000 1.019 2 V CA 1.213 63.345 62.300 -0.281 0.000 1.160 2 V CB -0.127 30.987 31.823 -1.182 0.000 0.901 2 V HN 0.645 nan 8.190 nan 0.000 0.481 3 Q N 5.042 124.863 119.800 0.036 0.000 2.353 3 Q HA 0.710 5.050 4.340 -0.000 0.000 0.275 3 Q C -1.804 174.272 176.000 0.128 0.000 1.029 3 Q CA -1.023 54.837 55.803 0.097 0.000 0.848 3 Q CB 2.148 30.937 28.738 0.085 0.000 1.390 3 Q HN 0.536 nan 8.270 nan 0.000 0.401 4 L N 2.383 123.683 121.223 0.128 0.000 2.318 4 L HA 0.384 4.724 4.340 -0.000 0.000 0.277 4 L C -0.490 176.432 176.870 0.088 0.000 1.008 4 L CA -0.767 54.138 54.840 0.108 0.000 0.846 4 L CB 1.778 43.908 42.059 0.119 0.000 1.220 4 L HN 0.561 nan 8.230 nan 0.000 0.423 5 Q N 3.822 123.651 119.800 0.049 0.000 2.322 5 Q HA 0.315 4.655 4.340 -0.000 0.000 0.256 5 Q C -0.580 175.455 176.000 0.058 0.000 0.960 5 Q CA -0.080 55.753 55.803 0.051 0.000 0.934 5 Q CB 1.955 30.707 28.738 0.022 0.000 1.200 5 Q HN 0.568 nan 8.270 nan 0.000 0.435 6 E N 0.938 121.198 120.200 0.100 0.000 2.222 6 E HA 0.595 4.945 4.350 -0.000 0.000 0.272 6 E C -0.415 176.247 176.600 0.104 0.000 0.982 6 E CA -0.535 55.951 56.400 0.143 0.000 0.842 6 E CB 1.577 31.408 29.700 0.219 0.000 1.144 6 E HN 0.648 nan 8.360 nan 0.000 0.397 7 S N -0.719 115.042 115.700 0.102 0.000 2.672 7 S HA 0.676 5.146 4.470 -0.000 0.000 0.271 7 S C 0.505 175.122 174.600 0.028 0.000 1.171 7 S CA -0.319 57.910 58.200 0.049 0.000 0.817 7 S CB 1.397 64.616 63.200 0.031 0.000 1.150 7 S HN 0.895 nan 8.310 nan 0.000 0.478 8 G N -0.625 108.167 108.800 -0.013 0.000 2.176 8 G HA2 0.054 4.014 3.960 -0.000 0.000 0.232 8 G HA3 0.054 4.014 3.960 -0.000 0.000 0.232 8 G C 0.688 175.531 174.900 -0.096 0.000 0.986 8 G CA 0.227 45.297 45.100 -0.050 0.000 0.643 8 G HN 1.566 nan 8.290 nan 0.000 0.522 9 G N -0.606 108.143 108.800 -0.084 0.000 2.616 9 G HA2 0.809 4.769 3.960 -0.000 0.000 0.268 9 G HA3 0.809 4.769 3.960 -0.000 0.000 0.268 9 G C 0.659 175.494 174.900 -0.108 0.000 1.213 9 G CA 0.961 45.995 45.100 -0.110 0.000 0.926 9 G HN 1.822 nan 8.290 nan 0.000 0.523 10 G N -1.481 107.249 108.800 -0.116 0.000 2.339 10 G HA2 0.410 4.370 3.960 -0.000 0.000 0.275 10 G HA3 0.410 4.370 3.960 -0.000 0.000 0.275 10 G C -1.473 173.358 174.900 -0.115 0.000 1.323 10 G CA -0.330 44.697 45.100 -0.121 0.000 0.927 10 G HN 1.247 nan 8.290 nan 0.000 0.486 11 L N 0.277 121.435 121.223 -0.109 0.000 2.371 11 L HA 0.847 5.187 4.340 -0.000 0.000 0.272 11 L C 0.054 176.897 176.870 -0.044 0.000 1.124 11 L CA -0.482 54.314 54.840 -0.074 0.000 0.816 11 L CB 1.365 43.388 42.059 -0.059 0.000 1.129 11 L HN 1.347 nan 8.230 nan 0.000 0.448 12 V N 5.157 125.059 119.914 -0.020 0.000 2.891 12 V HA 0.348 4.468 4.120 -0.000 0.000 0.304 12 V C -0.707 175.394 176.094 0.012 0.000 1.171 12 V CA -0.657 61.631 62.300 -0.020 0.000 0.943 12 V CB 2.232 34.019 31.823 -0.060 0.000 1.037 12 V HN 0.898 nan 8.190 nan 0.000 0.427 13 Q N 5.574 125.383 119.800 0.015 0.000 2.395 13 Q HA 0.256 4.596 4.340 -0.000 0.000 0.271 13 Q C -2.365 173.649 176.000 0.022 0.000 1.026 13 Q CA -1.306 54.514 55.803 0.028 0.000 0.900 13 Q CB 0.563 29.313 28.738 0.020 0.000 1.266 13 Q HN 0.525 nan 8.270 nan 0.000 0.430 14 P HA -0.039 nan 4.420 nan 0.000 0.268 14 P C 0.423 177.736 177.300 0.021 0.000 1.204 14 P CA 0.913 64.033 63.100 0.033 0.000 0.768 14 P CB 0.450 32.173 31.700 0.039 0.000 0.842 15 G N 1.601 110.413 108.800 0.020 0.000 2.176 15 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.253 15 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.253 15 G C 0.647 175.546 174.900 -0.001 0.000 0.979 15 G CA -0.086 45.021 45.100 0.011 0.000 0.641 15 G HN 0.878 nan 8.290 nan 0.000 0.530 16 G N -0.289 108.506 108.800 -0.007 0.000 2.563 16 G HA2 0.722 4.682 3.960 -0.000 0.000 0.283 16 G HA3 0.722 4.682 3.960 -0.000 0.000 0.283 16 G C 0.302 175.172 174.900 -0.050 0.000 1.309 16 G CA 0.823 45.906 45.100 -0.027 0.000 1.022 16 G HN 1.694 nan 8.290 nan 0.000 0.501 17 S N -1.667 113.987 115.700 -0.076 0.000 2.568 17 S HA 0.762 5.232 4.470 -0.000 0.000 0.293 17 S C -1.224 173.286 174.600 -0.150 0.000 1.089 17 S CA -0.731 57.398 58.200 -0.117 0.000 0.945 17 S CB 2.058 65.196 63.200 -0.104 0.000 1.077 17 S HN 0.996 nan 8.310 nan 0.000 0.485 18 L N 0.964 122.055 121.223 -0.221 0.000 2.505 18 L HA 0.639 4.979 4.340 -0.000 0.000 0.259 18 L C -1.050 175.642 176.870 -0.297 0.000 0.952 18 L CA -0.417 54.280 54.840 -0.238 0.000 0.840 18 L CB 2.248 44.150 42.059 -0.260 0.000 1.358 18 L HN 0.984 nan 8.230 nan 0.000 0.409 19 R N 4.581 124.943 120.500 -0.231 0.000 2.393 19 R HA 0.717 5.057 4.340 -0.000 0.000 0.315 19 R C -1.667 174.522 176.300 -0.186 0.000 0.952 19 R CA -0.630 55.340 56.100 -0.217 0.000 0.842 19 R CB 1.020 31.245 30.300 -0.125 0.000 1.163 19 R HN 0.752 nan 8.270 nan 0.000 0.450 20 L N 2.847 123.904 121.223 -0.276 0.000 2.360 20 L HA 0.534 4.874 4.340 -0.000 0.000 0.271 20 L C 0.041 176.939 176.870 0.046 0.000 1.057 20 L CA -0.724 53.990 54.840 -0.209 0.000 0.803 20 L CB 1.859 43.595 42.059 -0.538 0.000 1.207 20 L HN 0.751 nan 8.230 nan 0.000 0.445 21 S N 0.189 116.004 115.700 0.192 0.000 2.595 21 S HA 0.602 5.072 4.470 -0.000 0.000 0.281 21 S C -1.100 173.628 174.600 0.213 0.000 1.117 21 S CA -0.833 57.481 58.200 0.190 0.000 0.873 21 S CB 2.004 65.264 63.200 0.100 0.000 1.108 21 S HN 0.703 nan 8.310 nan 0.000 0.477 22 c N 2.236 120.863 118.600 0.045 0.000 2.571 22 c HA 0.789 5.359 4.570 -0.000 0.000 0.343 22 c C 0.174 174.168 174.090 -0.160 0.000 1.082 22 c CA -0.087 56.234 56.329 -0.013 0.000 1.339 22 c CB -0.476 41.984 42.510 -0.084 0.000 1.893 22 c HN 1.204 nan 8.230 nan 0.000 0.445 23 A N 5.025 127.763 122.820 -0.137 0.000 2.343 23 A HA 0.672 4.992 4.320 -0.000 0.000 0.305 23 A C 0.672 178.128 177.584 -0.213 0.000 1.308 23 A CA 0.380 52.289 52.037 -0.214 0.000 0.949 23 A CB 0.098 19.018 19.000 -0.134 0.000 1.148 23 A HN 1.649 nan 8.150 nan 0.000 0.545 24 A N 2.442 125.017 122.820 -0.407 0.000 2.313 24 A HA 0.739 5.059 4.320 -0.000 0.000 0.261 24 A C 0.550 177.978 177.584 -0.261 0.000 1.090 24 A CA 0.347 52.204 52.037 -0.299 0.000 0.807 24 A CB 0.488 19.112 19.000 -0.626 0.000 1.055 24 A HN 1.875 nan 8.150 nan 0.000 0.492 25 S N -1.288 114.366 115.700 -0.077 0.000 2.580 25 S HA 0.516 4.986 4.470 -0.000 0.000 0.281 25 S C 0.059 174.734 174.600 0.124 0.000 1.129 25 S CA 0.641 58.806 58.200 -0.059 0.000 0.862 25 S CB 0.599 63.783 63.200 -0.027 0.000 1.090 25 S HN 2.742 nan 8.310 nan 0.000 0.451 26 G N 1.937 110.774 108.800 0.063 0.000 2.136 26 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.242 26 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.242 26 G C -0.197 174.872 174.900 0.282 0.000 0.989 26 G CA 0.797 45.980 45.100 0.138 0.000 0.682 26 G HN 1.991 nan 8.290 nan 0.000 0.522 27 F N -3.352 116.568 119.950 -0.050 0.000 2.769 27 F HA 0.609 5.136 4.527 -0.000 0.000 0.313 27 F C -0.190 175.675 175.800 0.108 0.000 1.146 27 F CA -1.088 56.907 58.000 -0.008 0.000 0.934 27 F CB 0.226 39.142 39.000 -0.140 0.000 1.283 27 F HN 0.048 nan 8.300 nan 0.000 0.443 28 T N 3.862 118.541 114.554 0.209 0.000 3.121 28 T HA 0.034 4.384 4.350 -0.000 0.000 0.256 28 T C 0.937 175.761 174.700 0.207 0.000 0.942 28 T CA 0.217 62.408 62.100 0.152 0.000 1.158 28 T CB -0.760 68.221 68.868 0.189 0.000 0.963 28 T HN 0.566 nan 8.240 nan 0.000 0.660 29 F N 3.594 123.367 119.950 -0.296 0.000 2.087 29 F HA -0.249 4.278 4.527 -0.000 0.000 0.299 29 F C 2.488 178.340 175.800 0.088 0.000 1.100 29 F CA 2.189 60.028 58.000 -0.268 0.000 1.226 29 F CB -0.581 38.200 39.000 -0.364 0.000 0.983 29 F HN 0.553 nan 8.300 nan 0.000 0.479 30 S N -1.608 114.113 115.700 0.035 0.000 2.547 30 S HA -0.166 4.304 4.470 -0.000 0.000 0.235 30 S C 1.371 175.961 174.600 -0.016 0.000 0.980 30 S CA 1.186 59.362 58.200 -0.039 0.000 0.941 30 S CB -0.597 62.620 63.200 0.029 0.000 0.763 30 S HN 0.538 nan 8.310 nan 0.000 0.532 31 D N -0.353 120.072 120.400 0.043 0.000 2.340 31 D HA 0.249 4.889 4.640 -0.000 0.000 0.217 31 D C -0.763 175.378 176.300 -0.265 0.000 1.081 31 D CA 0.053 53.988 54.000 -0.109 0.000 0.842 31 D CB 0.273 40.957 40.800 -0.193 0.000 0.934 31 D HN 0.454 nan 8.370 nan 0.000 0.511 32 Y N -1.055 119.287 120.300 0.070 0.000 2.545 32 Y HA 0.406 4.956 4.550 -0.000 0.000 0.348 32 Y C -0.651 175.340 175.900 0.153 0.000 1.002 32 Y CA -1.267 56.934 58.100 0.169 0.000 1.039 32 Y CB 0.778 39.367 38.460 0.215 0.000 1.271 32 Y HN -0.221 nan 8.280 nan 0.000 0.467 33 Y N 2.283 122.767 120.300 0.307 0.000 2.304 33 Y HA 0.379 4.929 4.550 -0.000 0.000 0.327 33 Y C -0.037 176.035 175.900 0.286 0.000 1.209 33 Y CA -0.439 57.822 58.100 0.269 0.000 1.299 33 Y CB 0.740 39.446 38.460 0.411 0.000 1.249 33 Y HN 0.334 nan 8.280 nan 0.000 0.519 34 M N 3.376 123.113 119.600 0.228 0.000 2.528 34 M HA 0.341 4.821 4.480 -0.000 0.000 0.321 34 M C -1.453 174.933 176.300 0.143 0.000 1.153 34 M CA -1.102 54.301 55.300 0.172 0.000 0.951 34 M CB 1.539 34.149 32.600 0.017 0.000 1.705 34 M HN 0.524 nan 8.290 nan 0.000 0.451 35 Y N -0.380 119.860 120.300 -0.099 0.000 2.536 35 Y HA 0.520 5.070 4.550 -0.000 0.000 0.347 35 Y C -1.169 174.618 175.900 -0.188 0.000 1.000 35 Y CA -0.730 57.347 58.100 -0.037 0.000 1.051 35 Y CB 1.834 40.276 38.460 -0.029 0.000 1.259 35 Y HN 0.647 nan 8.280 nan 0.000 0.468 36 W N 1.983 123.428 121.300 0.242 0.000 2.600 36 W HA 0.748 5.408 4.660 -0.000 0.000 0.325 36 W C -1.362 175.297 176.519 0.234 0.000 1.034 36 W CA -0.661 56.816 57.345 0.219 0.000 1.226 36 W CB 1.790 31.373 29.460 0.205 0.000 1.379 36 W HN 0.131 nan 8.180 nan 0.000 0.466 37 V N 4.407 124.621 119.914 0.501 0.000 2.769 37 V HA 0.641 4.761 4.120 -0.000 0.000 0.312 37 V C -0.226 176.092 176.094 0.375 0.000 1.061 37 V CA -1.228 61.336 62.300 0.440 0.000 0.931 37 V CB 2.032 34.140 31.823 0.475 0.000 1.010 37 V HN 0.583 nan 8.190 nan 0.000 0.433 38 R N 2.843 123.446 120.500 0.172 0.000 2.837 38 R HA 0.776 5.116 4.340 -0.000 0.000 0.271 38 R C -1.183 175.134 176.300 0.028 0.000 0.993 38 R CA -0.914 55.114 56.100 -0.120 0.000 0.931 38 R CB 2.293 32.193 30.300 -0.666 0.000 1.206 38 R HN 0.623 nan 8.270 nan 0.000 0.474 39 Q N 1.759 121.550 119.800 -0.016 0.000 2.337 39 Q HA 0.408 4.748 4.340 -0.000 0.000 0.264 39 Q C -1.187 174.830 176.000 0.028 0.000 1.007 39 Q CA -0.576 55.275 55.803 0.078 0.000 0.727 39 Q CB 2.094 30.959 28.738 0.211 0.000 1.256 39 Q HN 0.842 nan 8.270 nan 0.000 0.467 40 A N 5.195 128.034 122.820 0.032 0.000 2.498 40 A HA 0.306 4.626 4.320 -0.000 0.000 0.239 40 A C -2.103 175.521 177.584 0.066 0.000 1.068 40 A CA -0.871 51.194 52.037 0.047 0.000 0.766 40 A CB -0.252 18.781 19.000 0.055 0.000 1.003 40 A HN 0.567 nan 8.150 nan 0.000 0.497 41 P HA 0.013 nan 4.420 nan 0.000 0.255 41 P C 1.008 178.358 177.300 0.084 0.000 1.173 41 P CA 1.799 64.951 63.100 0.086 0.000 0.780 41 P CB 0.086 31.847 31.700 0.101 0.000 0.758 42 G N 2.971 111.820 108.800 0.081 0.000 2.253 42 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.251 42 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.251 42 G C 0.399 175.337 174.900 0.064 0.000 0.998 42 G CA 0.317 45.460 45.100 0.073 0.000 0.621 42 G HN 0.538 nan 8.290 nan 0.000 0.524 43 K N 0.167 120.607 120.400 0.066 0.000 2.720 43 K HA 0.606 4.926 4.320 -0.000 0.000 0.281 43 K C 1.332 177.971 176.600 0.066 0.000 1.019 43 K CA -0.327 55.996 56.287 0.061 0.000 1.088 43 K CB 0.341 32.877 32.500 0.060 0.000 1.449 43 K HN 0.254 nan 8.250 nan 0.000 0.542 44 G N 0.107 108.947 108.800 0.067 0.000 2.606 44 G HA2 0.438 4.398 3.960 -0.000 0.000 0.262 44 G HA3 0.438 4.398 3.960 -0.000 0.000 0.262 44 G C -0.780 174.180 174.900 0.100 0.000 1.394 44 G CA -0.830 44.315 45.100 0.074 0.000 1.044 44 G HN 0.264 nan 8.290 nan 0.000 0.553 45 L N 0.268 121.560 121.223 0.115 0.000 2.292 45 L HA 0.477 4.817 4.340 -0.000 0.000 0.284 45 L C 0.082 177.060 176.870 0.181 0.000 1.065 45 L CA -0.283 54.659 54.840 0.170 0.000 0.806 45 L CB 1.494 43.666 42.059 0.188 0.000 1.175 45 L HN 0.581 nan 8.230 nan 0.000 0.431 46 E N 2.421 122.740 120.200 0.198 0.000 2.248 46 E HA 0.182 4.532 4.350 -0.000 0.000 0.267 46 E C -1.547 175.230 176.600 0.295 0.000 0.877 46 E CA -0.870 55.658 56.400 0.213 0.000 0.759 46 E CB 1.687 31.470 29.700 0.138 0.000 1.182 46 E HN 0.456 nan 8.360 nan 0.000 0.418 47 W N 5.251 126.643 121.300 0.154 0.000 2.216 47 W HA 0.229 4.889 4.660 -0.000 0.000 0.326 47 W C -0.490 176.147 176.519 0.198 0.000 1.319 47 W CA -0.134 57.326 57.345 0.192 0.000 1.213 47 W CB 0.984 30.546 29.460 0.169 0.000 1.171 47 W HN 0.384 nan 8.180 nan 0.000 0.557 48 V N 4.703 124.410 119.914 -0.345 0.000 3.151 48 V HA 0.505 4.625 4.120 -0.000 0.000 0.241 48 V C 0.657 176.388 176.094 -0.605 0.000 1.173 48 V CA 0.772 62.883 62.300 -0.315 0.000 1.154 48 V CB -0.587 31.326 31.823 0.150 0.000 0.898 48 V HN 0.777 nan 8.190 nan 0.000 0.473 49 A N -1.016 121.373 122.820 -0.718 0.000 2.569 49 A HA 0.665 4.984 4.320 -0.000 0.000 0.292 49 A C -0.785 176.770 177.584 -0.048 0.000 1.032 49 A CA -0.234 51.537 52.037 -0.444 0.000 0.669 49 A CB 1.167 20.182 19.000 0.025 0.000 1.290 49 A HN 0.004 nan 8.150 nan 0.000 0.422 50 T N 0.969 115.503 114.554 -0.033 0.000 2.912 50 T HA 0.716 5.066 4.350 -0.000 0.000 0.299 50 T C -0.990 173.669 174.700 -0.068 0.000 1.052 50 T CA -0.207 61.771 62.100 -0.202 0.000 0.996 50 T CB 1.421 70.118 68.868 -0.286 0.000 1.070 50 T HN 1.037 nan 8.240 nan 0.000 0.465 51 I N 2.180 122.685 120.570 -0.108 0.000 2.619 51 I HA 0.538 4.708 4.170 -0.000 0.000 0.292 51 I C 0.330 176.214 176.117 -0.388 0.000 1.100 51 I CA -0.522 60.700 61.300 -0.130 0.000 1.043 51 I CB 1.921 39.885 38.000 -0.061 0.000 1.239 51 I HN 0.813 nan 8.210 nan 0.000 0.420 52 S N 4.383 119.751 115.700 -0.553 0.000 2.626 52 S HA 0.153 4.623 4.470 -0.000 0.000 0.257 52 S C 0.831 175.061 174.600 -0.618 0.000 1.288 52 S CA -0.226 57.255 58.200 -1.197 0.000 0.980 52 S CB 0.686 63.602 63.200 -0.474 0.000 0.975 52 S HN 0.719 nan 8.310 nan 0.000 0.577 53 D N 1.488 121.623 120.400 -0.442 0.000 2.160 53 D HA -0.139 4.501 4.640 -0.000 0.000 0.189 53 D C 1.625 177.849 176.300 -0.127 0.000 1.003 53 D CA 2.000 55.910 54.000 -0.150 0.000 0.846 53 D CB -0.780 40.022 40.800 0.004 0.000 0.949 53 D HN 0.803 nan 8.370 nan 0.000 0.446 54 G N -1.410 107.343 108.800 -0.078 0.000 3.337 54 G HA2 0.352 4.312 3.960 -0.000 0.000 0.246 54 G HA3 0.352 4.312 3.960 -0.000 0.000 0.246 54 G C 1.092 175.961 174.900 -0.052 0.000 1.131 54 G CA 0.481 45.553 45.100 -0.045 0.000 0.773 54 G HN 0.501 nan 8.290 nan 0.000 0.544 55 G N -0.042 108.705 108.800 -0.088 0.000 2.176 55 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.253 55 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.253 55 G C 1.559 176.387 174.900 -0.120 0.000 0.979 55 G CA 0.876 45.931 45.100 -0.075 0.000 0.641 55 G HN 0.414 nan 8.290 nan 0.000 0.530 56 S N -0.760 114.852 115.700 -0.147 0.000 2.359 56 S HA 0.021 4.491 4.470 -0.000 0.000 0.223 56 S C 0.936 175.218 174.600 -0.530 0.000 1.039 56 S CA 1.554 59.564 58.200 -0.316 0.000 1.042 56 S CB -0.134 62.889 63.200 -0.295 0.000 0.915 56 S HN 0.617 nan 8.310 nan 0.000 0.439 57 Y N 0.642 120.869 120.300 -0.121 0.000 2.509 57 Y HA 0.564 5.114 4.550 -0.000 0.000 0.341 57 Y C 0.437 176.136 175.900 -0.334 0.000 1.038 57 Y CA -0.905 57.068 58.100 -0.212 0.000 1.089 57 Y CB 1.748 40.150 38.460 -0.096 0.000 1.241 57 Y HN 0.017 nan 8.280 nan 0.000 0.468 58 T N -1.429 112.847 114.554 -0.463 0.000 2.923 58 T HA 0.741 5.091 4.350 -0.000 0.000 0.311 58 T C -1.761 172.401 174.700 -0.896 0.000 1.183 58 T CA -1.011 60.783 62.100 -0.511 0.000 1.020 58 T CB 1.271 69.955 68.868 -0.306 0.000 1.165 58 T HN 0.409 nan 8.240 nan 0.000 0.482 59 Y N -0.032 120.078 120.300 -0.317 0.000 2.524 59 Y HA 0.741 5.290 4.550 -0.000 0.000 0.347 59 Y C -1.145 174.505 175.900 -0.418 0.000 1.005 59 Y CA -1.341 56.685 58.100 -0.123 0.000 1.025 59 Y CB 1.855 40.446 38.460 0.218 0.000 1.275 59 Y HN 0.798 nan 8.280 nan 0.000 0.460 60 Y N 1.274 121.705 120.300 0.219 0.000 2.562 60 Y HA 0.612 5.162 4.550 -0.000 0.000 0.345 60 Y C -2.618 173.253 175.900 -0.049 0.000 1.045 60 Y CA -2.659 55.335 58.100 -0.176 0.000 1.028 60 Y CB 1.699 40.074 38.460 -0.143 0.000 1.297 60 Y HN 0.332 nan 8.280 nan 0.000 0.463 61 P HA 0.101 nan 4.420 nan 0.000 0.276 61 P C -0.123 177.217 177.300 0.067 0.000 1.252 61 P CA -0.161 63.025 63.100 0.145 0.000 0.802 61 P CB 1.308 33.071 31.700 0.106 0.000 1.035 62 D N 0.062 120.510 120.400 0.079 0.000 2.265 62 D HA -0.117 4.523 4.640 -0.000 0.000 0.208 62 D C 1.681 177.958 176.300 -0.038 0.000 0.977 62 D CA 1.528 55.545 54.000 0.028 0.000 0.871 62 D CB -0.157 40.667 40.800 0.041 0.000 0.925 62 D HN 0.428 nan 8.370 nan 0.000 0.485 63 S N -0.729 114.936 115.700 -0.058 0.000 2.522 63 S HA 0.004 4.474 4.470 -0.000 0.000 0.227 63 S C 1.767 176.219 174.600 -0.245 0.000 0.986 63 S CA 0.099 58.231 58.200 -0.113 0.000 0.929 63 S CB 0.496 63.646 63.200 -0.082 0.000 0.769 63 S HN 0.059 nan 8.310 nan 0.000 0.529 64 V N -0.058 119.677 119.914 -0.297 0.000 3.572 64 V HA 0.310 4.430 4.120 -0.000 0.000 0.260 64 V C 0.588 176.416 176.094 -0.443 0.000 1.324 64 V CA -0.145 61.824 62.300 -0.552 0.000 1.068 64 V CB 0.273 31.736 31.823 -0.601 0.000 0.837 64 V HN 0.238 nan 8.190 nan 0.000 0.450 65 K N 1.268 121.511 120.400 -0.263 0.000 2.530 65 K HA 0.242 4.562 4.320 -0.000 0.000 0.280 65 K C 1.254 177.714 176.600 -0.233 0.000 1.004 65 K CA 1.321 57.465 56.287 -0.239 0.000 1.071 65 K CB -0.003 32.456 32.500 -0.067 0.000 0.876 65 K HN 0.433 nan 8.250 nan 0.000 0.487 66 G N 3.678 112.323 108.800 -0.259 0.000 2.212 66 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.266 66 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.266 66 G C 0.969 175.790 174.900 -0.131 0.000 0.978 66 G CA 0.763 45.765 45.100 -0.163 0.000 0.632 66 G HN 0.657 nan 8.290 nan 0.000 0.537 67 R N -1.510 118.901 120.500 -0.149 0.000 2.225 67 R HA 0.364 4.704 4.340 -0.000 0.000 0.194 67 R C 0.149 176.622 176.300 0.288 0.000 0.949 67 R CA 0.368 56.479 56.100 0.018 0.000 1.088 67 R CB 0.386 30.666 30.300 -0.034 0.000 1.106 67 R HN 0.276 nan 8.270 nan 0.000 0.566 68 F N 0.697 120.473 119.950 -0.290 0.000 2.492 68 F HA 0.434 4.961 4.527 -0.000 0.000 0.327 68 F C 0.062 175.644 175.800 -0.362 0.000 1.079 68 F CA -1.246 56.590 58.000 -0.273 0.000 0.967 68 F CB 2.043 40.918 39.000 -0.208 0.000 1.169 68 F HN -0.317 nan 8.300 nan 0.000 0.472 69 T N 4.006 118.570 114.554 0.015 0.000 2.890 69 T HA 0.454 4.804 4.350 -0.000 0.000 0.295 69 T C -0.557 174.270 174.700 0.210 0.000 0.993 69 T CA -0.364 61.789 62.100 0.089 0.000 0.979 69 T CB 1.352 70.233 68.868 0.020 0.000 0.967 69 T HN 0.517 nan 8.240 nan 0.000 0.441 70 I N 3.766 124.588 120.570 0.419 0.000 2.440 70 I HA 0.684 4.854 4.170 -0.000 0.000 0.294 70 I C 0.059 176.329 176.117 0.255 0.000 0.995 70 I CA 0.210 61.710 61.300 0.334 0.000 1.306 70 I CB 0.665 38.865 38.000 0.333 0.000 1.407 70 I HN 0.806 nan 8.210 nan 0.000 0.501 71 S N 6.995 122.868 115.700 0.287 0.000 2.643 71 S HA 0.748 5.218 4.470 -0.000 0.000 0.270 71 S C -1.044 173.769 174.600 0.355 0.000 1.166 71 S CA -1.055 57.292 58.200 0.245 0.000 0.815 71 S CB 2.060 65.367 63.200 0.178 0.000 1.139 71 S HN 0.912 nan 8.310 nan 0.000 0.472 72 R N -0.096 120.593 120.500 0.315 0.000 2.710 72 R HA 0.653 4.993 4.340 -0.000 0.000 0.270 72 R C -2.258 174.248 176.300 0.343 0.000 1.021 72 R CA -0.732 55.585 56.100 0.362 0.000 0.889 72 R CB 1.419 31.881 30.300 0.268 0.000 1.243 72 R HN 0.581 nan 8.270 nan 0.000 0.464 73 D N 1.119 121.737 120.400 0.364 0.000 2.404 73 D HA 0.200 4.840 4.640 -0.000 0.000 0.267 73 D C -0.287 176.142 176.300 0.215 0.000 1.194 73 D CA -0.459 53.705 54.000 0.273 0.000 0.910 73 D CB 0.950 41.950 40.800 0.332 0.000 1.090 73 D HN 0.503 nan 8.370 nan 0.000 0.511 74 N N 0.559 119.391 118.700 0.219 0.000 2.272 74 N HA -0.167 4.573 4.740 -0.000 0.000 0.185 74 N C 1.794 177.381 175.510 0.127 0.000 1.014 74 N CA 0.988 54.180 53.050 0.236 0.000 0.870 74 N CB 0.089 38.674 38.487 0.163 0.000 0.975 74 N HN 0.460 nan 8.380 nan 0.000 0.433 75 S N -0.134 115.616 115.700 0.083 0.000 2.428 75 S HA 0.050 4.520 4.470 -0.000 0.000 0.230 75 S C 1.392 175.999 174.600 0.012 0.000 1.014 75 S CA 0.643 58.869 58.200 0.042 0.000 0.957 75 S CB 0.063 63.285 63.200 0.037 0.000 0.784 75 S HN 0.187 nan 8.310 nan 0.000 0.499 76 K N 0.936 121.342 120.400 0.009 0.000 2.373 76 K HA 0.251 4.571 4.320 -0.000 0.000 0.202 76 K C -0.392 176.109 176.600 -0.165 0.000 1.025 76 K CA -0.179 56.083 56.287 -0.043 0.000 1.115 76 K CB 0.089 32.594 32.500 0.009 0.000 0.858 76 K HN 0.252 nan 8.250 nan 0.000 0.525 77 N N 2.024 120.592 118.700 -0.220 0.000 2.716 77 N HA -0.132 4.608 4.740 -0.000 0.000 0.250 77 N C -1.015 173.917 175.510 -0.963 0.000 1.033 77 N CA 1.229 53.883 53.050 -0.660 0.000 0.727 77 N CB -1.119 37.043 38.487 -0.542 0.000 0.950 77 N HN 0.153 nan 8.380 nan 0.000 0.541 78 T N 0.684 114.881 114.554 -0.594 0.000 2.861 78 T HA 0.562 4.912 4.350 -0.000 0.000 0.287 78 T C -0.115 174.354 174.700 -0.386 0.000 1.003 78 T CA -0.642 61.127 62.100 -0.552 0.000 0.977 78 T CB 2.526 71.095 68.868 -0.498 0.000 0.996 78 T HN 0.175 nan 8.240 nan 0.000 0.448 79 L N 3.495 124.530 121.223 -0.313 0.000 2.317 79 L HA 0.725 5.065 4.340 -0.000 0.000 0.281 79 L C -1.744 175.067 176.870 -0.099 0.000 1.024 79 L CA -0.476 54.368 54.840 0.007 0.000 0.810 79 L CB 0.591 42.742 42.059 0.153 0.000 1.240 79 L HN 0.634 nan 8.230 nan 0.000 0.427 80 Y N 4.432 124.980 120.300 0.414 0.000 2.602 80 Y HA 0.756 5.305 4.550 -0.000 0.000 0.342 80 Y C -0.973 175.085 175.900 0.264 0.000 1.029 80 Y CA -1.003 57.287 58.100 0.318 0.000 1.080 80 Y CB 1.924 40.462 38.460 0.129 0.000 1.284 80 Y HN 0.524 nan 8.280 nan 0.000 0.485 81 L N 2.163 123.415 121.223 0.049 0.000 2.555 81 L HA 0.412 4.752 4.340 -0.000 0.000 0.264 81 L C -1.610 175.049 176.870 -0.351 0.000 0.972 81 L CA -0.526 54.108 54.840 -0.343 0.000 0.876 81 L CB 1.517 42.853 42.059 -1.205 0.000 1.216 81 L HN 0.527 nan 8.230 nan 0.000 0.415 82 Q N 5.476 125.135 119.800 -0.234 0.000 2.331 82 Q HA 0.513 4.853 4.340 -0.000 0.000 0.257 82 Q C -0.908 174.861 176.000 -0.385 0.000 0.957 82 Q CA 0.029 55.676 55.803 -0.260 0.000 0.923 82 Q CB 1.631 30.278 28.738 -0.152 0.000 1.212 82 Q HN 0.704 nan 8.270 nan 0.000 0.443 83 M N 2.216 121.488 119.600 -0.546 0.000 2.478 83 M HA 0.487 4.967 4.480 -0.000 0.000 0.327 83 M C -0.019 176.094 176.300 -0.313 0.000 1.187 83 M CA -0.580 54.260 55.300 -0.767 0.000 1.022 83 M CB 1.400 33.285 32.600 -1.192 0.000 1.629 83 M HN 0.345 nan 8.290 nan 0.000 0.461 84 N N -0.378 118.269 118.700 -0.088 0.000 2.494 84 N HA 0.275 5.015 4.740 -0.000 0.000 0.270 84 N C -1.003 174.553 175.510 0.076 0.000 1.285 84 N CA -0.336 52.706 53.050 -0.013 0.000 0.812 84 N CB 2.128 40.609 38.487 -0.010 0.000 1.557 84 N HN 0.748 nan 8.380 nan 0.000 0.487 85 S N 0.049 115.769 115.700 0.033 0.000 3.614 85 S HA -0.178 4.292 4.470 -0.000 0.000 0.360 85 S C 0.387 175.033 174.600 0.076 0.000 1.023 85 S CA 0.252 58.477 58.200 0.042 0.000 1.114 85 S CB -1.630 61.589 63.200 0.031 0.000 0.907 85 S HN 0.383 nan 8.310 nan 0.000 0.470 86 L N 0.678 121.945 121.223 0.073 0.000 2.483 86 L HA 0.270 4.610 4.340 -0.000 0.000 0.276 86 L C 1.112 178.027 176.870 0.075 0.000 1.213 86 L CA 0.556 55.455 54.840 0.097 0.000 0.843 86 L CB 0.239 42.322 42.059 0.041 0.000 1.107 86 L HN 0.337 nan 8.230 nan 0.000 0.487 87 R N 0.838 121.392 120.500 0.090 0.000 2.836 87 R HA 0.438 4.778 4.340 -0.000 0.000 0.269 87 R C 0.587 176.938 176.300 0.084 0.000 1.010 87 R CA -0.408 55.734 56.100 0.071 0.000 0.930 87 R CB 1.502 31.834 30.300 0.055 0.000 1.218 87 R HN 0.673 nan 8.270 nan 0.000 0.473 88 A N 1.436 124.302 122.820 0.076 0.000 1.958 88 A HA -0.264 4.056 4.320 -0.000 0.000 0.221 88 A C 1.642 179.282 177.584 0.093 0.000 1.178 88 A CA 2.202 54.292 52.037 0.087 0.000 0.642 88 A CB -0.693 18.353 19.000 0.078 0.000 0.816 88 A HN 0.868 nan 8.150 nan 0.000 0.453 89 E N -0.580 119.668 120.200 0.080 0.000 2.401 89 E HA -0.194 4.156 4.350 -0.000 0.000 0.199 89 E C 0.280 176.943 176.600 0.104 0.000 1.023 89 E CA 1.195 57.642 56.400 0.077 0.000 0.859 89 E CB -0.369 29.363 29.700 0.054 0.000 0.780 89 E HN 0.610 nan 8.360 nan 0.000 0.523 90 D N 1.641 122.125 120.400 0.141 0.000 2.350 90 D HA -0.039 4.601 4.640 -0.000 0.000 0.213 90 D C 0.708 177.166 176.300 0.263 0.000 1.031 90 D CA 0.600 54.738 54.000 0.230 0.000 0.861 90 D CB 0.329 41.304 40.800 0.292 0.000 0.926 90 D HN 0.200 nan 8.370 nan 0.000 0.520 91 T N -0.105 114.557 114.554 0.180 0.000 2.888 91 T HA 0.455 4.805 4.350 -0.000 0.000 0.301 91 T C -0.108 174.696 174.700 0.173 0.000 1.001 91 T CA -0.184 62.021 62.100 0.175 0.000 1.147 91 T CB 1.016 69.960 68.868 0.127 0.000 0.931 91 T HN 0.126 nan 8.240 nan 0.000 0.541 92 A N 3.980 126.928 122.820 0.215 0.000 2.452 92 A HA 0.562 4.882 4.320 -0.000 0.000 0.294 92 A C -0.944 176.710 177.584 0.118 0.000 1.010 92 A CA -0.948 51.147 52.037 0.098 0.000 0.613 92 A CB 0.632 19.600 19.000 -0.054 0.000 1.363 92 A HN 1.005 nan 8.150 nan 0.000 0.463 93 M N 1.041 120.627 119.600 -0.024 0.000 2.146 93 M HA 0.656 5.136 4.480 -0.000 0.000 0.357 93 M C -1.777 174.357 176.300 -0.276 0.000 1.261 93 M CA 0.108 55.345 55.300 -0.105 0.000 1.106 93 M CB -0.190 32.305 32.600 -0.174 0.000 1.612 93 M HN 0.470 nan 8.290 nan 0.000 0.470 94 Y N 4.831 124.985 120.300 -0.244 0.000 2.341 94 Y HA 0.550 5.100 4.550 -0.000 0.000 0.337 94 Y C -1.233 174.629 175.900 -0.063 0.000 1.014 94 Y CA -0.246 57.821 58.100 -0.055 0.000 1.111 94 Y CB 1.072 39.569 38.460 0.061 0.000 1.194 94 Y HN 0.565 nan 8.280 nan 0.000 0.462 95 Y N 1.159 121.792 120.300 0.555 0.000 2.485 95 Y HA 0.585 5.135 4.550 -0.000 0.000 0.345 95 Y C -0.092 175.951 175.900 0.239 0.000 0.998 95 Y CA -1.637 56.726 58.100 0.438 0.000 1.059 95 Y CB 1.330 40.098 38.460 0.514 0.000 1.234 95 Y HN 0.665 nan 8.280 nan 0.000 0.461 96 c N -0.130 118.497 118.600 0.046 0.000 2.365 96 c HA 0.913 5.482 4.570 -0.000 0.000 0.349 96 c C 0.130 174.038 174.090 -0.303 0.000 1.191 96 c CA -0.923 55.079 56.329 -0.545 0.000 2.114 96 c CB 1.023 43.029 42.510 -0.840 0.000 2.367 96 c HN 0.791 nan 8.230 nan 0.000 0.530 97 S N 0.293 115.758 115.700 -0.392 0.000 2.541 97 S HA 0.588 5.058 4.470 -0.000 0.000 0.271 97 S C -0.968 173.517 174.600 -0.192 0.000 1.133 97 S CA -0.572 57.337 58.200 -0.485 0.000 0.876 97 S CB 1.271 63.814 63.200 -1.095 0.000 1.105 97 S HN 0.933 nan 8.310 nan 0.000 0.470 98 R N 2.139 122.555 120.500 -0.139 0.000 2.404 98 R HA 0.403 4.743 4.340 -0.000 0.000 0.291 98 R C -1.742 174.612 176.300 0.091 0.000 1.025 98 R CA -0.388 55.714 56.100 0.003 0.000 0.991 98 R CB 0.744 30.922 30.300 -0.204 0.000 1.053 98 R HN 0.679 nan 8.270 nan 0.000 0.479 99 Y N 4.068 124.433 120.300 0.107 0.000 2.328 99 Y HA 0.332 4.882 4.550 -0.000 0.000 0.333 99 Y C -0.293 175.745 175.900 0.229 0.000 0.958 99 Y CA -0.761 57.385 58.100 0.078 0.000 1.167 99 Y CB 0.771 39.313 38.460 0.136 0.000 1.151 99 Y HN 0.543 nan 8.280 nan 0.000 0.470 100 R N 3.105 123.494 120.500 -0.184 0.000 2.707 100 R HA 0.003 4.343 4.340 -0.000 0.000 0.270 100 R C 0.484 176.608 176.300 -0.294 0.000 1.083 100 R CA -0.153 55.915 56.100 -0.054 0.000 1.182 100 R CB 0.497 30.781 30.300 -0.027 0.000 1.084 100 R HN 0.887 nan 8.270 nan 0.000 0.528 101 Y N 1.298 121.471 120.300 -0.212 0.000 2.333 101 Y HA -0.203 4.347 4.550 -0.000 0.000 0.290 101 Y C 1.288 177.038 175.900 -0.250 0.000 1.144 101 Y CA 2.111 60.078 58.100 -0.222 0.000 1.228 101 Y CB 0.017 38.392 38.460 -0.142 0.000 0.985 101 Y HN 0.673 nan 8.280 nan 0.000 0.542 102 D N -1.650 118.700 120.400 -0.084 0.000 2.323 102 D HA -0.036 4.604 4.640 -0.000 0.000 0.239 102 D C -0.469 175.688 176.300 -0.238 0.000 1.129 102 D CA 0.635 54.568 54.000 -0.112 0.000 0.865 102 D CB -0.560 40.211 40.800 -0.049 0.000 0.913 102 D HN 0.169 nan 8.370 nan 0.000 0.517 103 D N -0.397 119.708 120.400 -0.493 0.000 2.746 103 D HA -0.131 4.509 4.640 -0.000 0.000 0.241 103 D C -0.618 175.485 176.300 -0.328 0.000 1.140 103 D CA 1.140 54.806 54.000 -0.557 0.000 0.707 103 D CB -1.413 39.300 40.800 -0.144 0.000 1.034 103 D HN 0.567 nan 8.370 nan 0.000 0.423 104 A N 0.753 123.303 122.820 -0.450 0.000 2.465 104 A HA 0.625 4.945 4.320 -0.000 0.000 0.292 104 A C 0.063 177.606 177.584 -0.068 0.000 1.041 104 A CA -0.716 51.246 52.037 -0.126 0.000 0.718 104 A CB 1.264 20.214 19.000 -0.083 0.000 1.266 104 A HN 0.116 nan 8.150 nan 0.000 0.403 105 M N 3.174 122.814 119.600 0.066 0.000 2.319 105 M HA 0.165 4.645 4.480 -0.000 0.000 0.343 105 M C 0.196 176.603 176.300 0.178 0.000 1.364 105 M CA -0.336 54.989 55.300 0.043 0.000 1.292 105 M CB 0.374 32.896 32.600 -0.130 0.000 1.432 105 M HN 0.817 nan 8.290 nan 0.000 0.448 106 D N 1.307 121.760 120.400 0.087 0.000 2.327 106 D HA -0.055 4.585 4.640 -0.000 0.000 0.205 106 D C -0.336 175.910 176.300 -0.090 0.000 0.989 106 D CA 0.906 54.920 54.000 0.024 0.000 0.873 106 D CB 0.076 40.855 40.800 -0.034 0.000 0.955 106 D HN 0.347 nan 8.370 nan 0.000 0.515 107 Y N -0.805 119.522 120.300 0.044 0.000 2.376 107 Y HA 0.461 5.011 4.550 -0.000 0.000 0.340 107 Y C -0.748 175.228 175.900 0.127 0.000 0.965 107 Y CA -1.111 57.026 58.100 0.061 0.000 1.078 107 Y CB 1.391 39.744 38.460 -0.179 0.000 1.193 107 Y HN -0.217 nan 8.280 nan 0.000 0.452 108 W N 0.737 122.052 121.300 0.025 0.000 2.882 108 W HA 0.713 5.373 4.660 -0.000 0.000 0.345 108 W C 0.238 176.803 176.519 0.076 0.000 1.125 108 W CA -1.513 55.846 57.345 0.024 0.000 1.167 108 W CB 1.196 30.612 29.460 -0.072 0.000 1.431 108 W HN 0.674 nan 8.180 nan 0.000 0.543 109 G N 0.992 110.008 108.800 0.360 0.000 2.562 109 G HA2 0.272 4.232 3.960 -0.000 0.000 0.275 109 G HA3 0.272 4.232 3.960 -0.000 0.000 0.275 109 G C 0.709 175.840 174.900 0.384 0.000 1.196 109 G CA -0.355 44.925 45.100 0.299 0.000 0.908 109 G HN 0.497 nan 8.290 nan 0.000 0.524 110 Q N 0.052 120.024 119.800 0.287 0.000 2.224 110 Q HA 0.174 4.514 4.340 -0.000 0.000 0.203 110 Q C 0.906 177.149 176.000 0.405 0.000 0.970 110 Q CA 1.279 57.248 55.803 0.276 0.000 0.865 110 Q CB -0.504 28.336 28.738 0.171 0.000 0.922 110 Q HN 1.882 nan 8.270 nan 0.000 0.445 111 G N -0.222 108.795 108.800 0.362 0.000 2.617 111 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.686 111 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.686 111 G C -1.226 173.718 174.900 0.072 0.000 1.214 111 G CA -0.219 44.968 45.100 0.145 0.000 0.796 111 G HN 0.378 nan 8.290 nan 0.000 0.654 112 T N 0.173 114.744 114.554 0.029 0.000 2.921 112 T HA 0.592 4.942 4.350 -0.000 0.000 0.297 112 T C -0.540 174.176 174.700 0.027 0.000 1.013 112 T CA -0.341 61.782 62.100 0.038 0.000 0.990 112 T CB 1.270 70.175 68.868 0.063 0.000 1.023 112 T HN 1.554 nan 8.240 nan 0.000 0.447 113 L N 5.931 127.154 121.223 0.001 0.000 2.326 113 L HA 0.766 5.106 4.340 -0.000 0.000 0.278 113 L C -0.980 175.887 176.870 -0.006 0.000 1.092 113 L CA -0.120 54.730 54.840 0.016 0.000 0.810 113 L CB 1.160 43.209 42.059 -0.016 0.000 1.153 113 L HN 0.466 nan 8.230 nan 0.000 0.439 114 V N 4.165 124.108 119.914 0.050 0.000 2.350 114 V HA 0.395 4.515 4.120 -0.000 0.000 0.285 114 V C -0.167 175.940 176.094 0.022 0.000 1.014 114 V CA -0.477 61.808 62.300 -0.024 0.000 0.831 114 V CB 1.421 33.163 31.823 -0.135 0.000 1.000 114 V HN 0.851 nan 8.190 nan 0.000 0.433 115 T N 4.656 119.193 114.554 -0.028 0.000 2.743 115 T HA 0.405 4.755 4.350 -0.000 0.000 0.292 115 T C -0.070 174.645 174.700 0.025 0.000 0.972 115 T CA -0.300 61.797 62.100 -0.006 0.000 0.967 115 T CB 1.293 70.099 68.868 -0.103 0.000 0.926 115 T HN 0.310 nan 8.240 nan 0.000 0.459 116 V N 3.907 123.863 119.914 0.070 0.000 2.304 116 V HA 0.615 4.735 4.120 -0.000 0.000 0.262 116 V C 0.250 176.414 176.094 0.117 0.000 1.061 116 V CA -0.287 62.058 62.300 0.075 0.000 0.872 116 V CB 0.491 32.359 31.823 0.076 0.000 1.077 116 V HN 0.915 nan 8.190 nan 0.000 0.480 117 S N 2.767 118.550 115.700 0.139 0.000 2.537 117 S HA 0.401 4.871 4.470 -0.000 0.000 0.270 117 S C 0.839 175.531 174.600 0.153 0.000 1.142 117 S CA 0.120 58.430 58.200 0.183 0.000 0.870 117 S CB 2.241 65.651 63.200 0.349 0.000 1.112 117 S HN 0.764 nan 8.310 nan 0.000 0.466 118 S N 2.379 118.143 115.700 0.106 0.000 2.501 118 S HA 0.386 4.856 4.470 -0.000 0.000 0.220 118 S C 1.059 175.701 174.600 0.070 0.000 0.997 118 S CA 0.292 58.535 58.200 0.072 0.000 0.919 118 S CB -0.485 62.739 63.200 0.040 0.000 0.778 118 S HN 1.213 nan 8.310 nan 0.000 0.523 119 A N 1.855 124.712 122.820 0.062 0.000 2.536 119 A HA 0.486 4.806 4.320 -0.000 0.000 0.234 119 A C 0.523 178.170 177.584 0.104 0.000 1.076 119 A CA -0.131 51.884 52.037 -0.037 0.000 0.769 119 A CB -0.036 18.742 19.000 -0.370 0.000 1.020 119 A HN 0.396 nan 8.150 nan 0.000 0.508 120 S N -0.236 115.502 115.700 0.063 0.000 2.617 120 S HA 0.471 4.941 4.470 -0.000 0.000 0.283 120 S C 0.244 175.013 174.600 0.281 0.000 1.189 120 S CA -0.484 57.806 58.200 0.149 0.000 1.036 120 S CB 1.206 64.454 63.200 0.081 0.000 1.014 120 S HN 0.759 nan 8.310 nan 0.000 0.522 121 T N 3.054 117.763 114.554 0.258 0.000 2.888 121 T HA 0.222 4.572 4.350 -0.000 0.000 0.301 121 T C -0.011 174.839 174.700 0.249 0.000 1.001 121 T CA 0.133 62.405 62.100 0.286 0.000 1.147 121 T CB 0.037 69.003 68.868 0.164 0.000 0.931 121 T HN 0.426 nan 8.240 nan 0.000 0.541 122 K N 2.041 122.630 120.400 0.314 0.000 2.541 122 K HA 0.524 4.844 4.320 -0.000 0.000 0.250 122 K C 0.291 177.014 176.600 0.204 0.000 0.950 122 K CA -0.691 55.728 56.287 0.220 0.000 0.805 122 K CB 1.353 33.961 32.500 0.179 0.000 1.166 122 K HN 0.753 nan 8.250 nan 0.000 0.430 123 G N 4.192 113.082 108.800 0.149 0.000 2.544 123 G HA2 0.216 4.176 3.960 -0.000 0.000 0.242 123 G HA3 0.216 4.176 3.960 -0.000 0.000 0.242 123 G C -2.362 172.541 174.900 0.005 0.000 1.247 123 G CA -0.818 44.338 45.100 0.093 0.000 0.840 123 G HN 0.446 nan 8.290 nan 0.000 0.578 124 P HA 0.280 nan 4.420 nan 0.000 0.279 124 P C -0.533 176.705 177.300 -0.103 0.000 1.252 124 P CA -0.445 62.626 63.100 -0.048 0.000 0.811 124 P CB 1.703 33.323 31.700 -0.133 0.000 1.035 125 S N 0.362 115.964 115.700 -0.163 0.000 2.489 125 S HA 0.397 4.867 4.470 -0.000 0.000 0.291 125 S C -0.225 173.997 174.600 -0.631 0.000 1.151 125 S CA -0.580 57.387 58.200 -0.390 0.000 1.082 125 S CB 0.755 63.688 63.200 -0.445 0.000 1.019 125 S HN 0.196 nan 8.310 nan 0.000 0.492 126 V N 4.864 124.413 119.914 -0.608 0.000 2.313 126 V HA 0.465 4.585 4.120 -0.000 0.000 0.278 126 V C -1.130 174.696 176.094 -0.445 0.000 1.017 126 V CA -0.602 61.417 62.300 -0.468 0.000 0.823 126 V CB -0.096 31.590 31.823 -0.229 0.000 1.010 126 V HN 0.693 nan 8.190 nan 0.000 0.443 127 F N 6.454 126.423 119.950 0.033 0.000 2.421 127 F HA 0.645 5.171 4.527 -0.000 0.000 0.337 127 F C -1.690 174.139 175.800 0.050 0.000 1.105 127 F CA -3.101 54.920 58.000 0.036 0.000 1.049 127 F CB 1.106 40.127 39.000 0.035 0.000 1.139 127 F HN 0.274 nan 8.300 nan 0.000 0.479 128 P HA 0.229 nan 4.420 nan 0.000 0.274 128 P C -0.722 176.684 177.300 0.176 0.000 1.256 128 P CA -0.204 63.002 63.100 0.177 0.000 0.795 128 P CB 1.545 33.334 31.700 0.147 0.000 1.038 129 L N 0.376 121.701 121.223 0.171 0.000 2.551 129 L HA 0.380 4.720 4.340 -0.000 0.000 0.248 129 L C 0.457 177.392 176.870 0.108 0.000 1.509 129 L CA -0.648 54.274 54.840 0.136 0.000 0.842 129 L CB 0.654 42.805 42.059 0.153 0.000 1.087 129 L HN 0.372 nan 8.230 nan 0.000 0.512 130 A N 2.154 125.027 122.820 0.088 0.000 2.425 130 A HA 0.562 4.882 4.320 -0.000 0.000 0.242 130 A C -2.169 175.434 177.584 0.032 0.000 1.077 130 A CA -0.778 51.296 52.037 0.061 0.000 0.781 130 A CB -0.238 18.799 19.000 0.060 0.000 1.020 130 A HN 0.287 nan 8.150 nan 0.000 0.494 131 P HA 0.188 nan 4.420 nan 0.000 0.282 131 P C -0.437 176.865 177.300 0.003 0.000 1.274 131 P CA -0.060 63.036 63.100 -0.005 0.000 0.770 131 P CB 0.820 32.501 31.700 -0.032 0.000 0.867 132 S N 1.943 117.645 115.700 0.004 0.000 2.579 132 S HA 0.023 4.493 4.470 -0.000 0.000 0.275 132 S C 1.607 176.208 174.600 0.002 0.000 1.345 132 S CA -0.284 57.919 58.200 0.005 0.000 1.031 132 S CB 0.726 63.928 63.200 0.004 0.000 0.892 132 S HN 0.572 nan 8.310 nan 0.000 0.529 133 S N 0.986 116.688 115.700 0.004 0.000 2.453 133 S HA -0.055 4.415 4.470 -0.000 0.000 0.231 133 S C 1.904 176.505 174.600 0.001 0.000 1.005 133 S CA 0.779 58.980 58.200 0.003 0.000 0.949 133 S CB -0.161 63.042 63.200 0.006 0.000 0.774 133 S HN 0.626 nan 8.310 nan 0.000 0.510 134 K N 1.357 121.758 120.400 0.001 0.000 2.288 134 K HA 0.069 4.388 4.320 -0.000 0.000 0.201 134 K C 0.604 177.203 176.600 -0.001 0.000 1.048 134 K CA 0.404 56.691 56.287 0.000 0.000 0.956 134 K CB -0.450 32.050 32.500 0.000 0.000 0.746 134 K HN 0.310 nan 8.250 nan 0.000 0.461 135 S N 1.017 116.716 115.700 -0.002 0.000 2.422 135 S HA 0.175 4.645 4.470 -0.000 0.000 0.283 135 S C -0.950 173.646 174.600 -0.006 0.000 1.163 135 S CA -0.268 57.930 58.200 -0.004 0.000 1.054 135 S CB 0.365 63.562 63.200 -0.005 0.000 0.967 135 S HN 0.218 nan 8.310 nan 0.000 0.499 136 T N 3.989 118.539 114.554 -0.006 0.000 3.103 136 T HA 0.147 4.497 4.350 -0.000 0.000 0.352 136 T C 0.193 174.889 174.700 -0.006 0.000 1.048 136 T CA -0.544 61.552 62.100 -0.007 0.000 1.175 136 T CB 1.097 69.962 68.868 -0.004 0.000 1.029 136 T HN 0.477 nan 8.240 nan 0.000 0.498 137 S N 2.615 118.310 115.700 -0.009 0.000 2.871 137 S HA 0.432 4.902 4.470 -0.000 0.000 0.254 137 S C 1.584 176.180 174.600 -0.007 0.000 1.088 137 S CA 0.710 58.906 58.200 -0.007 0.000 1.166 137 S CB -1.131 62.064 63.200 -0.009 0.000 0.826 137 S HN 1.171 nan 8.310 nan 0.000 0.471 138 G N 1.242 110.038 108.800 -0.006 0.000 2.728 138 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.269 138 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.269 138 G C 0.754 175.651 174.900 -0.006 0.000 1.334 138 G CA -0.060 45.038 45.100 -0.004 0.000 0.974 138 G HN 1.088 nan 8.290 nan 0.000 0.550 139 G N 0.882 109.678 108.800 -0.006 0.000 3.284 139 G HA2 0.534 4.494 3.960 -0.000 0.000 0.236 139 G HA3 0.534 4.494 3.960 -0.000 0.000 0.236 139 G C 0.602 175.494 174.900 -0.013 0.000 1.158 139 G CA 1.804 46.900 45.100 -0.007 0.000 0.774 139 G HN 1.781 nan 8.290 nan 0.000 0.545 140 T N -2.173 112.369 114.554 -0.019 0.000 2.861 140 T HA 0.736 5.086 4.350 -0.000 0.000 0.287 140 T C -0.598 174.077 174.700 -0.042 0.000 1.003 140 T CA -0.576 61.504 62.100 -0.032 0.000 0.977 140 T CB 2.413 71.263 68.868 -0.030 0.000 0.996 140 T HN 0.365 nan 8.240 nan 0.000 0.448 141 A N 2.188 124.967 122.820 -0.068 0.000 2.331 141 A HA 0.880 5.200 4.320 -0.000 0.000 0.320 141 A C 0.124 177.637 177.584 -0.118 0.000 1.138 141 A CA -0.914 51.075 52.037 -0.081 0.000 0.790 141 A CB 0.817 19.763 19.000 -0.089 0.000 1.206 141 A HN 1.479 nan 8.150 nan 0.000 0.470 142 A N 2.387 125.155 122.820 -0.087 0.000 2.276 142 A HA 0.708 5.028 4.320 -0.000 0.000 0.316 142 A C -0.578 176.951 177.584 -0.091 0.000 1.229 142 A CA -0.387 51.595 52.037 -0.092 0.000 0.851 142 A CB 0.019 19.000 19.000 -0.033 0.000 1.165 142 A HN 1.794 nan 8.150 nan 0.000 0.513 143 L N 0.443 121.577 121.223 -0.149 0.000 2.393 143 L HA 1.069 5.409 4.340 -0.000 0.000 0.260 143 L C 0.015 176.850 176.870 -0.057 0.000 1.002 143 L CA -0.277 54.510 54.840 -0.088 0.000 0.818 143 L CB 1.406 43.391 42.059 -0.124 0.000 1.369 143 L HN 0.911 nan 8.230 nan 0.000 0.412 144 G N -0.892 108.001 108.800 0.155 0.000 2.782 144 G HA2 0.624 4.584 3.960 -0.000 0.000 0.304 144 G HA3 0.624 4.584 3.960 -0.000 0.000 0.304 144 G C -1.837 173.363 174.900 0.501 0.000 1.315 144 G CA -0.587 44.749 45.100 0.394 0.000 0.791 144 G HN 0.798 nan 8.290 nan 0.000 0.519 145 c N -0.474 118.410 118.600 0.472 0.000 2.498 145 c HA 0.731 5.301 4.570 -0.000 0.000 0.316 145 c C -0.763 173.441 174.090 0.190 0.000 1.209 145 c CA -0.520 55.949 56.329 0.233 0.000 1.518 145 c CB 0.837 43.359 42.510 0.019 0.000 2.147 145 c HN 0.676 nan 8.230 nan 0.000 0.483 146 L N 5.277 126.591 121.223 0.151 0.000 2.294 146 L HA 0.641 4.981 4.340 -0.000 0.000 0.283 146 L C -0.651 176.265 176.870 0.077 0.000 1.015 146 L CA 0.132 55.068 54.840 0.159 0.000 0.831 146 L CB 1.169 43.372 42.059 0.241 0.000 1.217 146 L HN 0.488 nan 8.230 nan 0.000 0.420 147 V N 5.597 125.566 119.914 0.092 0.000 2.294 147 V HA 0.446 4.566 4.120 -0.000 0.000 0.272 147 V C 0.175 176.369 176.094 0.168 0.000 1.027 147 V CA -0.630 61.708 62.300 0.064 0.000 0.823 147 V CB 0.730 32.603 31.823 0.082 0.000 1.030 147 V HN 0.716 nan 8.190 nan 0.000 0.457 148 K N 2.674 123.124 120.400 0.085 0.000 2.208 148 K HA 0.475 4.795 4.320 -0.000 0.000 0.247 148 K C -0.884 175.774 176.600 0.096 0.000 0.953 148 K CA -0.608 55.752 56.287 0.123 0.000 0.837 148 K CB 1.093 33.723 32.500 0.216 0.000 1.131 148 K HN 0.652 nan 8.250 nan 0.000 0.431 149 D N 2.109 122.527 120.400 0.029 0.000 3.508 149 D HA -0.230 4.410 4.640 -0.000 0.000 0.232 149 D C -1.321 175.024 176.300 0.076 0.000 1.131 149 D CA 1.337 55.346 54.000 0.015 0.000 1.040 149 D CB -1.187 39.646 40.800 0.056 0.000 0.879 149 D HN 0.503 nan 8.370 nan 0.000 0.407 150 Y N -0.704 119.636 120.300 0.066 0.000 2.625 150 Y HA 0.821 5.371 4.550 -0.000 0.000 0.338 150 Y C -1.534 174.510 175.900 0.240 0.000 1.123 150 Y CA -1.926 56.162 58.100 -0.020 0.000 1.046 150 Y CB 1.396 39.630 38.460 -0.377 0.000 1.299 150 Y HN 0.078 nan 8.280 nan 0.000 0.464 151 F N 3.015 123.164 119.950 0.332 0.000 2.704 151 F HA 0.644 5.171 4.527 -0.000 0.000 0.312 151 F C -2.971 173.054 175.800 0.375 0.000 1.108 151 F CA -1.628 56.571 58.000 0.332 0.000 1.005 151 F CB 2.170 41.308 39.000 0.230 0.000 1.277 151 F HN 0.487 nan 8.300 nan 0.000 0.445 152 P HA 0.255 nan 4.420 nan 0.000 0.344 152 P C -0.959 176.158 177.300 -0.305 0.000 1.321 152 P CA -0.013 62.428 63.100 -1.099 0.000 0.773 152 P CB 1.101 32.120 31.700 -1.134 0.000 1.723 153 E N -0.120 119.821 120.200 -0.431 0.000 2.314 153 E HA 0.345 4.695 4.350 -0.000 0.000 0.262 153 E C -1.779 174.726 176.600 -0.159 0.000 1.093 153 E CA -1.298 54.969 56.400 -0.221 0.000 0.908 153 E CB 0.199 29.727 29.700 -0.287 0.000 1.091 153 E HN 0.429 nan 8.360 nan 0.000 0.425 154 P HA 0.452 nan 4.420 nan 0.000 0.341 154 P C -0.879 176.376 177.300 -0.074 0.000 1.255 154 P CA -0.565 62.498 63.100 -0.061 0.000 0.790 154 P CB 1.355 33.028 31.700 -0.045 0.000 1.437 155 V N -0.917 118.932 119.914 -0.108 0.000 2.888 155 V HA 0.408 4.528 4.120 -0.000 0.000 0.309 155 V C -0.594 175.444 176.094 -0.093 0.000 1.114 155 V CA -0.352 61.838 62.300 -0.184 0.000 0.940 155 V CB 2.232 33.791 31.823 -0.441 0.000 1.021 155 V HN 0.553 nan 8.190 nan 0.000 0.426 156 T N 3.408 117.908 114.554 -0.089 0.000 2.791 156 T HA 0.618 4.968 4.350 -0.000 0.000 0.288 156 T C -0.612 174.044 174.700 -0.074 0.000 0.999 156 T CA -0.469 61.597 62.100 -0.057 0.000 0.952 156 T CB 1.313 70.151 68.868 -0.049 0.000 0.938 156 T HN 0.367 nan 8.240 nan 0.000 0.444 157 V N 3.541 123.425 119.914 -0.050 0.000 2.378 157 V HA 0.688 4.808 4.120 -0.000 0.000 0.288 157 V C 0.231 176.279 176.094 -0.077 0.000 1.016 157 V CA -0.803 61.438 62.300 -0.098 0.000 0.840 157 V CB 1.125 32.913 31.823 -0.058 0.000 0.994 157 V HN 1.044 nan 8.190 nan 0.000 0.431 158 S N 3.058 118.664 115.700 -0.158 0.000 2.715 158 S HA 0.854 5.324 4.470 -0.000 0.000 0.307 158 S C -1.568 172.893 174.600 -0.231 0.000 1.119 158 S CA -0.782 57.384 58.200 -0.056 0.000 0.937 158 S CB 1.966 65.160 63.200 -0.010 0.000 1.150 158 S HN 0.503 nan 8.310 nan 0.000 0.521 159 W N 0.442 121.760 121.300 0.030 0.000 2.785 159 W HA 0.525 5.185 4.660 -0.000 0.000 0.333 159 W C -0.438 176.101 176.519 0.034 0.000 1.062 159 W CA -0.378 56.998 57.345 0.050 0.000 1.233 159 W CB 0.825 30.335 29.460 0.083 0.000 1.413 159 W HN 0.803 nan 8.180 nan 0.000 0.489 160 N N 1.864 120.701 118.700 0.227 0.000 2.686 160 N HA -0.227 4.513 4.740 -0.000 0.000 0.261 160 N C -0.105 175.446 175.510 0.070 0.000 1.001 160 N CA 1.538 54.656 53.050 0.114 0.000 0.764 160 N CB -1.670 36.873 38.487 0.093 0.000 0.898 160 N HN 0.532 nan 8.380 nan 0.000 0.544 161 S N -1.629 114.094 115.700 0.038 0.000 3.447 161 S HA -0.115 4.355 4.470 -0.000 0.000 0.371 161 S C 1.490 176.111 174.600 0.034 0.000 0.951 161 S CA 1.729 59.940 58.200 0.019 0.000 1.269 161 S CB -1.528 61.675 63.200 0.006 0.000 0.919 161 S HN 1.458 nan 8.310 nan 0.000 0.516 162 G N 0.181 109.016 108.800 0.057 0.000 2.238 162 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.270 162 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.270 162 G C 1.034 175.971 174.900 0.062 0.000 0.977 162 G CA 1.064 46.201 45.100 0.061 0.000 0.639 162 G HN 1.736 nan 8.290 nan 0.000 0.544 163 A N -0.902 121.954 122.820 0.060 0.000 2.015 163 A HA 0.446 4.766 4.320 -0.000 0.000 0.219 163 A C 1.412 179.029 177.584 0.056 0.000 1.163 163 A CA 1.714 53.777 52.037 0.045 0.000 0.646 163 A CB 0.032 19.049 19.000 0.028 0.000 0.806 163 A HN 1.350 nan 8.150 nan 0.000 0.448 164 L N 1.169 122.453 121.223 0.101 0.000 2.321 164 L HA 0.399 4.739 4.340 -0.000 0.000 0.272 164 L C 1.001 177.932 176.870 0.102 0.000 1.050 164 L CA 0.781 55.685 54.840 0.106 0.000 0.893 164 L CB 0.692 42.854 42.059 0.172 0.000 1.272 164 L HN 0.292 nan 8.230 nan 0.000 0.435 165 T N -0.935 113.647 114.554 0.046 0.000 3.038 165 T HA 0.120 4.470 4.350 -0.000 0.000 0.244 165 T C 0.932 175.612 174.700 -0.034 0.000 1.016 165 T CA 0.562 62.676 62.100 0.025 0.000 1.098 165 T CB -0.190 68.690 68.868 0.019 0.000 0.954 165 T HN 0.484 nan 8.240 nan 0.000 0.469 166 S N 0.969 116.647 115.700 -0.037 0.000 2.575 166 S HA 0.390 4.860 4.470 -0.000 0.000 0.295 166 S C 1.660 176.191 174.600 -0.114 0.000 1.267 166 S CA 0.738 58.899 58.200 -0.065 0.000 1.074 166 S CB -0.768 62.409 63.200 -0.038 0.000 0.829 166 S HN 1.441 nan 8.310 nan 0.000 0.497 167 G N 3.034 111.737 108.800 -0.161 0.000 2.189 167 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.267 167 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.267 167 G C 0.175 174.868 174.900 -0.345 0.000 0.975 167 G CA 0.244 45.211 45.100 -0.222 0.000 0.644 167 G HN 1.033 nan 8.290 nan 0.000 0.537 168 V N 1.796 121.511 119.914 -0.333 0.000 2.686 168 V HA 0.507 4.627 4.120 -0.000 0.000 0.295 168 V C 0.335 176.165 176.094 -0.440 0.000 1.055 168 V CA -0.375 61.744 62.300 -0.301 0.000 1.050 168 V CB 1.403 33.161 31.823 -0.109 0.000 0.984 168 V HN 0.357 nan 8.190 nan 0.000 0.482 169 H N 1.945 120.969 119.070 -0.076 0.000 2.823 169 H HA 0.379 4.935 4.556 -0.000 0.000 0.332 169 H C -0.650 174.601 175.328 -0.129 0.000 0.980 169 H CA -0.438 55.492 56.048 -0.197 0.000 1.286 169 H CB 1.964 31.501 29.762 -0.375 0.000 1.541 169 H HN 0.588 nan 8.280 nan 0.000 0.521 170 T N 5.407 119.975 114.554 0.023 0.000 2.947 170 T HA 0.252 4.602 4.350 -0.000 0.000 0.337 170 T C 0.358 175.115 174.700 0.095 0.000 1.139 170 T CA -0.593 61.594 62.100 0.146 0.000 0.992 170 T CB -0.348 68.613 68.868 0.155 0.000 1.043 170 T HN 0.156 nan 8.240 nan 0.000 0.498 171 F N 4.271 124.313 119.950 0.153 0.000 2.545 171 F HA 0.265 4.792 4.527 -0.000 0.000 0.348 171 F C -1.217 174.658 175.800 0.125 0.000 1.163 171 F CA -2.071 56.002 58.000 0.121 0.000 1.331 171 F CB -0.237 38.823 39.000 0.100 0.000 1.138 171 F HN 0.305 nan 8.300 nan 0.000 0.602 172 P HA 0.141 nan 4.420 nan 0.000 0.268 172 P C -0.915 176.535 177.300 0.250 0.000 1.205 172 P CA -0.316 62.917 63.100 0.222 0.000 0.771 172 P CB 0.598 32.405 31.700 0.178 0.000 0.858 173 A N 3.222 126.199 122.820 0.261 0.000 2.440 173 A HA 0.374 4.694 4.320 -0.000 0.000 0.251 173 A C 0.146 177.891 177.584 0.268 0.000 1.089 173 A CA -0.312 51.905 52.037 0.301 0.000 0.779 173 A CB 0.012 19.258 19.000 0.409 0.000 1.022 173 A HN 0.388 nan 8.150 nan 0.000 0.492 174 V N 3.447 123.459 119.914 0.163 0.000 2.630 174 V HA 0.318 4.438 4.120 -0.000 0.000 0.305 174 V C 0.301 176.328 176.094 -0.112 0.000 1.046 174 V CA -0.704 61.626 62.300 0.050 0.000 0.934 174 V CB 1.626 33.458 31.823 0.015 0.000 1.003 174 V HN 0.819 nan 8.190 nan 0.000 0.451 175 L N 3.918 124.987 121.223 -0.257 0.000 2.290 175 L HA 0.396 4.736 4.340 -0.000 0.000 0.284 175 L C 0.134 176.841 176.870 -0.271 0.000 1.078 175 L CA -0.180 54.357 54.840 -0.505 0.000 0.815 175 L CB 1.257 43.000 42.059 -0.527 0.000 1.162 175 L HN 0.780 nan 8.230 nan 0.000 0.435 176 Q N 2.109 121.758 119.800 -0.252 0.000 2.221 176 Q HA 0.227 4.567 4.340 -0.000 0.000 0.242 176 Q C 1.093 177.011 176.000 -0.136 0.000 0.940 176 Q CA -0.661 55.052 55.803 -0.149 0.000 0.896 176 Q CB 1.619 30.290 28.738 -0.113 0.000 1.226 176 Q HN 0.678 nan 8.270 nan 0.000 0.463 177 S N 0.907 116.550 115.700 -0.094 0.000 2.368 177 S HA -0.280 4.190 4.470 -0.000 0.000 0.226 177 S C 2.001 176.549 174.600 -0.087 0.000 1.044 177 S CA 1.962 60.113 58.200 -0.080 0.000 1.062 177 S CB -0.523 62.642 63.200 -0.057 0.000 0.931 177 S HN 0.845 nan 8.310 nan 0.000 0.440 178 S N 1.052 116.704 115.700 -0.081 0.000 2.390 178 S HA -0.098 4.372 4.470 -0.000 0.000 0.234 178 S C 1.722 176.256 174.600 -0.110 0.000 1.063 178 S CA 1.694 59.846 58.200 -0.079 0.000 1.108 178 S CB -0.999 62.161 63.200 -0.065 0.000 0.975 178 S HN 1.182 nan 8.310 nan 0.000 0.442 179 G N -0.037 108.676 108.800 -0.145 0.000 2.276 179 G HA2 0.044 4.004 3.960 -0.000 0.000 0.177 179 G HA3 0.044 4.004 3.960 -0.000 0.000 0.177 179 G C -0.263 174.498 174.900 -0.231 0.000 1.017 179 G CA -0.142 44.839 45.100 -0.198 0.000 0.750 179 G HN 0.503 nan 8.290 nan 0.000 0.506 180 L N -0.070 121.049 121.223 -0.173 0.000 2.304 180 L HA 0.781 5.121 4.340 -0.000 0.000 0.268 180 L C 0.179 176.924 176.870 -0.208 0.000 1.010 180 L CA -1.687 53.106 54.840 -0.077 0.000 0.813 180 L CB 1.064 43.100 42.059 -0.039 0.000 1.315 180 L HN 0.040 nan 8.230 nan 0.000 0.445 181 Y N -0.360 119.748 120.300 -0.319 0.000 2.432 181 Y HA 0.600 5.150 4.550 -0.000 0.000 0.322 181 Y C 0.385 175.928 175.900 -0.595 0.000 1.246 181 Y CA -0.421 57.390 58.100 -0.483 0.000 1.268 181 Y CB 1.862 39.930 38.460 -0.654 0.000 1.276 181 Y HN 0.439 nan 8.280 nan 0.000 0.499 182 S N 1.635 117.254 115.700 -0.135 0.000 2.535 182 S HA 0.788 5.258 4.470 -0.000 0.000 0.272 182 S C -2.113 172.572 174.600 0.141 0.000 1.149 182 S CA -0.636 57.567 58.200 0.005 0.000 0.888 182 S CB 0.559 63.763 63.200 0.006 0.000 1.110 182 S HN 0.671 nan 8.310 nan 0.000 0.463 183 L N 0.855 122.211 121.223 0.221 0.000 2.622 183 L HA 0.920 5.260 4.340 -0.000 0.000 0.258 183 L C -0.865 176.133 176.870 0.212 0.000 0.996 183 L CA -0.470 54.508 54.840 0.230 0.000 0.858 183 L CB 1.443 43.684 42.059 0.303 0.000 1.449 183 L HN 0.428 nan 8.230 nan 0.000 0.411 184 S N 0.341 116.176 115.700 0.225 0.000 2.568 184 S HA 0.835 5.305 4.470 -0.000 0.000 0.302 184 S C -0.797 174.065 174.600 0.437 0.000 1.082 184 S CA -0.632 57.717 58.200 0.247 0.000 1.009 184 S CB 1.671 64.930 63.200 0.098 0.000 1.069 184 S HN 0.833 nan 8.310 nan 0.000 0.500 185 S N 1.799 117.746 115.700 0.412 0.000 2.707 185 S HA 0.683 5.153 4.470 -0.000 0.000 0.303 185 S C -0.701 174.230 174.600 0.553 0.000 1.132 185 S CA -0.609 57.886 58.200 0.491 0.000 1.046 185 S CB 0.251 63.718 63.200 0.446 0.000 1.004 185 S HN 0.720 nan 8.310 nan 0.000 0.483 186 V N 2.548 122.713 119.914 0.417 0.000 3.046 186 V HA 1.012 5.132 4.120 -0.000 0.000 0.316 186 V C -0.668 175.379 176.094 -0.078 0.000 1.104 186 V CA -0.713 61.705 62.300 0.197 0.000 1.006 186 V CB 1.607 33.572 31.823 0.236 0.000 1.058 186 V HN 0.693 nan 8.190 nan 0.000 0.440 187 V N 1.999 121.711 119.914 -0.338 0.000 2.932 187 V HA 0.763 4.883 4.120 -0.000 0.000 0.307 187 V C -0.164 175.737 176.094 -0.323 0.000 1.147 187 V CA 0.443 62.480 62.300 -0.438 0.000 0.951 187 V CB 2.697 34.011 31.823 -0.848 0.000 1.031 187 V HN 1.419 nan 8.190 nan 0.000 0.426 188 T N 3.840 118.267 114.554 -0.212 0.000 2.767 188 T HA 0.762 5.112 4.350 -0.000 0.000 0.284 188 T C -0.324 174.272 174.700 -0.173 0.000 0.973 188 T CA -0.295 61.710 62.100 -0.159 0.000 0.996 188 T CB 1.191 70.016 68.868 -0.072 0.000 0.927 188 T HN 1.384 nan 8.240 nan 0.000 0.456 189 V N -0.518 119.278 119.914 -0.196 0.000 3.074 189 V HA 0.861 4.981 4.120 -0.000 0.000 0.314 189 V C -2.946 173.095 176.094 -0.088 0.000 1.117 189 V CA -3.300 58.908 62.300 -0.153 0.000 1.014 189 V CB 1.982 33.623 31.823 -0.304 0.000 1.057 189 V HN 0.730 nan 8.190 nan 0.000 0.438 190 P HA 0.182 nan 4.420 nan 0.000 0.282 190 P C 0.824 178.119 177.300 -0.008 0.000 1.274 190 P CA 0.224 63.318 63.100 -0.011 0.000 0.770 190 P CB 1.462 33.170 31.700 0.013 0.000 0.867 191 S N 1.976 117.665 115.700 -0.018 0.000 2.488 191 S HA -0.178 4.292 4.470 -0.000 0.000 0.246 191 S C 1.573 176.179 174.600 0.010 0.000 0.992 191 S CA 1.406 59.598 58.200 -0.013 0.000 0.963 191 S CB -1.242 61.950 63.200 -0.013 0.000 0.754 191 S HN 0.578 nan 8.310 nan 0.000 0.519 192 S N 1.162 116.873 115.700 0.018 0.000 2.603 192 S HA 0.109 4.578 4.470 -0.000 0.000 0.220 192 S C 1.471 176.098 174.600 0.046 0.000 0.967 192 S CA 0.332 58.548 58.200 0.027 0.000 0.920 192 S CB -0.361 62.852 63.200 0.021 0.000 0.773 192 S HN 0.739 nan 8.310 nan 0.000 0.529 193 S N 0.097 115.839 115.700 0.071 0.000 2.603 193 S HA 0.364 4.834 4.470 -0.000 0.000 0.232 193 S C 1.350 176.063 174.600 0.188 0.000 1.016 193 S CA -0.439 57.835 58.200 0.123 0.000 0.976 193 S CB -0.566 62.733 63.200 0.164 0.000 0.921 193 S HN 0.379 nan 8.310 nan 0.000 0.516 194 L N 1.473 122.766 121.223 0.117 0.000 1.978 194 L HA -0.096 4.244 4.340 -0.000 0.000 0.218 194 L C 2.771 179.726 176.870 0.141 0.000 1.075 194 L CA 2.006 56.910 54.840 0.106 0.000 0.767 194 L CB -0.946 41.130 42.059 0.028 0.000 0.890 194 L HN 0.595 nan 8.230 nan 0.000 0.434 195 G N -2.331 106.524 108.800 0.093 0.000 2.492 195 G HA2 -0.116 3.843 3.960 -0.000 0.000 0.214 195 G HA3 -0.116 3.843 3.960 -0.000 0.000 0.214 195 G C 1.484 176.429 174.900 0.075 0.000 1.147 195 G CA 0.738 45.885 45.100 0.079 0.000 0.809 195 G HN 0.254 nan 8.290 nan 0.000 0.533 196 T N 0.049 114.647 114.554 0.074 0.000 2.607 196 T HA -0.096 4.254 4.350 -0.000 0.000 0.267 196 T C 1.242 175.966 174.700 0.040 0.000 1.049 196 T CA 1.294 63.426 62.100 0.053 0.000 1.162 196 T CB -0.076 68.823 68.868 0.052 0.000 0.863 196 T HN 0.405 nan 8.240 nan 0.000 0.424 197 Q N 0.354 120.187 119.800 0.054 0.000 2.297 197 Q HA 0.410 4.750 4.340 -0.000 0.000 0.269 197 Q C -0.663 175.299 176.000 -0.063 0.000 1.051 197 Q CA -0.536 55.235 55.803 -0.053 0.000 0.869 197 Q CB 1.749 30.380 28.738 -0.179 0.000 1.346 197 Q HN 0.233 nan 8.270 nan 0.000 0.457 198 T N 1.483 115.945 114.554 -0.153 0.000 2.806 198 T HA 0.413 4.763 4.350 -0.000 0.000 0.290 198 T C -1.477 173.102 174.700 -0.203 0.000 0.966 198 T CA -0.107 61.952 62.100 -0.068 0.000 1.060 198 T CB 0.105 68.957 68.868 -0.025 0.000 0.927 198 T HN 0.413 nan 8.240 nan 0.000 0.485 199 Y N 4.843 125.214 120.300 0.119 0.000 2.328 199 Y HA 0.611 5.161 4.550 -0.000 0.000 0.336 199 Y C 0.209 176.265 175.900 0.259 0.000 0.960 199 Y CA -0.977 57.247 58.100 0.207 0.000 1.134 199 Y CB 1.244 39.824 38.460 0.200 0.000 1.166 199 Y HN 0.523 nan 8.280 nan 0.000 0.464 200 I N 3.644 124.431 120.570 0.361 0.000 2.545 200 I HA 0.408 4.578 4.170 -0.000 0.000 0.292 200 I C -0.733 175.372 176.117 -0.020 0.000 1.040 200 I CA -0.998 60.398 61.300 0.161 0.000 1.068 200 I CB 1.703 39.736 38.000 0.055 0.000 1.251 200 I HN 0.644 nan 8.210 nan 0.000 0.424 201 c N 3.317 121.661 118.600 -0.426 0.000 2.303 201 c HA 0.579 5.149 4.570 -0.000 0.000 0.326 201 c C -0.358 173.425 174.090 -0.512 0.000 1.285 201 c CA -0.785 54.943 56.329 -1.001 0.000 1.675 201 c CB -0.302 41.155 42.510 -1.754 0.000 2.289 201 c HN 0.760 nan 8.230 nan 0.000 0.512 202 N N 3.230 121.685 118.700 -0.409 0.000 2.437 202 N HA 0.487 5.227 4.740 -0.000 0.000 0.243 202 N C -0.574 174.805 175.510 -0.219 0.000 1.041 202 N CA -0.253 52.658 53.050 -0.232 0.000 0.940 202 N CB 1.390 39.791 38.487 -0.143 0.000 1.133 202 N HN 0.660 nan 8.380 nan 0.000 0.506 203 V N 2.224 122.024 119.914 -0.189 0.000 2.427 203 V HA 0.406 4.525 4.120 -0.000 0.000 0.286 203 V C 0.010 176.034 176.094 -0.116 0.000 1.034 203 V CA -0.843 61.361 62.300 -0.160 0.000 0.893 203 V CB 1.312 33.033 31.823 -0.169 0.000 0.982 203 V HN 0.729 nan 8.190 nan 0.000 0.452 204 N N 1.719 120.359 118.700 -0.101 0.000 2.430 204 N HA 0.362 5.102 4.740 -0.000 0.000 0.290 204 N C -1.436 174.043 175.510 -0.052 0.000 1.063 204 N CA -0.583 52.425 53.050 -0.070 0.000 0.883 204 N CB 1.128 39.575 38.487 -0.066 0.000 1.465 204 N HN 0.866 nan 8.380 nan 0.000 0.493 205 H N 3.587 122.559 119.070 -0.163 0.000 2.539 205 H HA 0.195 4.751 4.556 -0.000 0.000 0.247 205 H C 1.078 176.332 175.328 -0.125 0.000 1.363 205 H CA -0.521 55.412 56.048 -0.191 0.000 1.371 205 H CB 0.592 30.223 29.762 -0.218 0.000 1.438 205 H HN 0.597 nan 8.280 nan 0.000 0.523 206 K N 2.624 122.878 120.400 -0.242 0.000 2.173 206 K HA -0.083 4.237 4.320 -0.000 0.000 0.207 206 K C -1.045 175.380 176.600 -0.291 0.000 1.046 206 K CA 1.060 57.216 56.287 -0.218 0.000 0.929 206 K CB -0.934 31.472 32.500 -0.158 0.000 0.720 206 K HN 0.404 nan 8.250 nan 0.000 0.453 207 P HA -0.073 nan 4.420 nan 0.000 0.234 207 P C 0.422 177.563 177.300 -0.264 0.000 1.167 207 P CA 1.334 64.197 63.100 -0.394 0.000 0.763 207 P CB 0.202 31.621 31.700 -0.470 0.000 0.835 208 S N -2.467 113.088 115.700 -0.241 0.000 2.900 208 S HA 0.171 4.641 4.470 -0.000 0.000 0.253 208 S C 0.334 174.931 174.600 -0.005 0.000 1.029 208 S CA -0.442 57.751 58.200 -0.012 0.000 1.096 208 S CB -0.876 62.449 63.200 0.207 0.000 1.067 208 S HN -0.121 nan 8.310 nan 0.000 0.610 209 N N 1.312 119.978 118.700 -0.055 0.000 2.725 209 N HA -0.124 4.616 4.740 -0.000 0.000 0.251 209 N C -1.071 174.432 175.510 -0.011 0.000 1.031 209 N CA 1.405 54.433 53.050 -0.036 0.000 0.720 209 N CB -1.874 36.596 38.487 -0.027 0.000 0.930 209 N HN 0.550 nan 8.380 nan 0.000 0.543 210 T N 0.595 115.152 114.554 0.006 0.000 2.779 210 T HA 0.478 4.828 4.350 -0.000 0.000 0.280 210 T C 0.264 174.954 174.700 -0.016 0.000 0.987 210 T CA -0.584 61.522 62.100 0.010 0.000 0.966 210 T CB 1.495 70.389 68.868 0.042 0.000 0.933 210 T HN 0.049 nan 8.240 nan 0.000 0.442 211 K N 2.838 123.219 120.400 -0.032 0.000 2.675 211 K HA 0.503 4.823 4.320 -0.000 0.000 0.224 211 K C -0.950 175.617 176.600 -0.055 0.000 1.003 211 K CA -0.516 55.742 56.287 -0.047 0.000 1.034 211 K CB 1.512 33.987 32.500 -0.042 0.000 1.218 211 K HN 0.311 nan 8.250 nan 0.000 0.507 212 V N 1.354 121.224 119.914 -0.074 0.000 2.716 212 V HA 0.273 4.393 4.120 -0.000 0.000 0.304 212 V C -0.109 175.927 176.094 -0.096 0.000 1.053 212 V CA -0.543 61.709 62.300 -0.080 0.000 0.984 212 V CB 1.616 33.381 31.823 -0.096 0.000 1.021 212 V HN 0.595 nan 8.190 nan 0.000 0.467 213 D N 1.969 122.321 120.400 -0.081 0.000 2.739 213 D HA 0.260 4.900 4.640 -0.000 0.000 0.335 213 D C -0.162 176.097 176.300 -0.070 0.000 1.216 213 D CA -0.545 53.403 54.000 -0.086 0.000 0.808 213 D CB 0.738 41.503 40.800 -0.059 0.000 1.121 213 D HN 0.303 nan 8.370 nan 0.000 0.499 214 K N 1.007 121.353 120.400 -0.089 0.000 2.448 214 K HA 0.114 4.434 4.320 -0.000 0.000 0.278 214 K C 0.115 176.703 176.600 -0.020 0.000 1.009 214 K CA 0.067 56.325 56.287 -0.050 0.000 0.995 214 K CB 0.696 33.159 32.500 -0.061 0.000 0.917 214 K HN -0.020 nan 8.250 nan 0.000 0.481 215 K N 2.545 122.965 120.400 0.034 0.000 2.164 215 K HA 0.458 4.778 4.320 -0.000 0.000 0.258 215 K C -1.116 175.561 176.600 0.127 0.000 0.951 215 K CA -0.934 55.405 56.287 0.086 0.000 0.844 215 K CB 1.051 33.597 32.500 0.077 0.000 1.099 215 K HN 0.400 nan 8.250 nan 0.000 0.435 216 V N 0.386 120.420 119.914 0.200 0.000 2.815 216 V HA 0.755 4.875 4.120 -0.000 0.000 0.314 216 V C -1.403 174.801 176.094 0.184 0.000 1.064 216 V CA -0.600 61.820 62.300 0.200 0.000 0.952 216 V CB 1.476 33.460 31.823 0.267 0.000 1.020 216 V HN 1.000 nan 8.190 nan 0.000 0.439 217 E N 2.426 122.704 120.200 0.130 0.000 2.649 217 E HA 0.443 4.793 4.350 -0.000 0.000 0.308 217 E C -3.186 173.457 176.600 0.072 0.000 1.017 217 E CA -1.352 55.112 56.400 0.106 0.000 0.848 217 E CB 1.328 31.095 29.700 0.111 0.000 1.240 217 E HN 0.618 nan 8.360 nan 0.000 0.421 218 P HA 0.000 nan 4.420 nan 0.000 0.216 218 P CA 0.000 63.122 63.100 0.037 0.000 0.800 218 P CB 0.000 31.713 31.700 0.021 0.000 0.726