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 1i9i_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVKLVESGGG LVKPGGSLKL ScAASGFTFS TYALSWVRQT ADKRLEWVAS DATA SEQUENCE IVSGGNTYYS GSVKGRFTIS RDIARNILYL QMSSLRSEDT AMYYcAREYY DATA SEQUENCE GYVGLAYWGQ GTLVTVSAAK TTPPSVYPLA PGSAAQTNSM VTLGcLVKGY DATA SEQUENCE FPEPVTVTWN SGSLSSGVHT FPAVLQSDLY TLSSSVTVPS STWPSETVTc DATA SEQUENCE NVAHPASSTK VDKKIVPRDC 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.615 176.600 0.025 0.000 1.382 1 E CA 0.000 56.420 56.400 0.033 0.000 0.976 1 E CB 0.000 29.725 29.700 0.042 0.000 0.812 2 V N 4.024 123.900 119.914 -0.064 0.000 2.740 2 V HA 0.244 4.364 4.120 -0.000 0.000 0.303 2 V C 0.285 176.394 176.094 0.025 0.000 1.054 2 V CA 0.546 62.780 62.300 -0.110 0.000 1.106 2 V CB 1.063 32.400 31.823 -0.809 0.000 0.957 2 V HN 0.584 nan 8.190 nan 0.000 0.486 3 K N 3.781 124.261 120.400 0.132 0.000 2.550 3 K HA 0.594 4.914 4.320 -0.000 0.000 0.252 3 K C -2.247 174.449 176.600 0.160 0.000 0.943 3 K CA -0.761 55.600 56.287 0.123 0.000 0.806 3 K CB 1.600 34.150 32.500 0.083 0.000 1.289 3 K HN 0.408 nan 8.250 nan 0.000 0.435 4 L N 3.607 124.913 121.223 0.139 0.000 2.386 4 L HA 0.557 4.897 4.340 -0.000 0.000 0.271 4 L C -1.138 175.788 176.870 0.093 0.000 0.993 4 L CA -0.843 54.070 54.840 0.122 0.000 0.819 4 L CB 2.036 44.158 42.059 0.105 0.000 1.294 4 L HN 0.374 nan 8.230 nan 0.000 0.414 5 V N 2.200 122.156 119.914 0.070 0.000 2.488 5 V HA 0.457 4.576 4.120 -0.000 0.000 0.293 5 V C -0.208 175.931 176.094 0.075 0.000 1.027 5 V CA -0.875 61.466 62.300 0.068 0.000 0.862 5 V CB 1.493 33.344 31.823 0.047 0.000 1.008 5 V HN 0.678 nan 8.190 nan 0.000 0.428 6 E N 2.491 122.751 120.200 0.100 0.000 2.345 6 E HA 0.811 5.161 4.350 -0.000 0.000 0.259 6 E C 0.201 176.871 176.600 0.117 0.000 1.117 6 E CA -0.078 56.415 56.400 0.154 0.000 0.913 6 E CB 1.452 31.279 29.700 0.212 0.000 1.057 6 E HN 0.959 nan 8.360 nan 0.000 0.432 7 S N -1.322 114.457 115.700 0.133 0.000 2.656 7 S HA 0.581 5.051 4.470 -0.000 0.000 0.265 7 S C 0.457 175.090 174.600 0.055 0.000 1.132 7 S CA -0.538 57.705 58.200 0.071 0.000 0.819 7 S CB 0.924 64.156 63.200 0.054 0.000 1.119 7 S HN 1.096 nan 8.310 nan 0.000 0.476 8 G N -0.556 108.250 108.800 0.010 0.000 2.175 8 G HA2 0.093 4.053 3.960 -0.000 0.000 0.244 8 G HA3 0.093 4.053 3.960 -0.000 0.000 0.244 8 G C 0.791 175.648 174.900 -0.072 0.000 0.982 8 G CA 0.305 45.389 45.100 -0.027 0.000 0.641 8 G HN 1.678 nan 8.290 nan 0.000 0.527 9 G N -0.650 108.116 108.800 -0.056 0.000 2.651 9 G HA2 0.794 4.754 3.960 -0.000 0.000 0.260 9 G HA3 0.794 4.754 3.960 -0.000 0.000 0.260 9 G C 0.674 175.529 174.900 -0.075 0.000 1.216 9 G CA 0.960 46.013 45.100 -0.078 0.000 0.913 9 G HN 1.847 nan 8.290 nan 0.000 0.535 10 G N -1.572 107.182 108.800 -0.077 0.000 2.340 10 G HA2 0.417 4.377 3.960 -0.000 0.000 0.282 10 G HA3 0.417 4.377 3.960 -0.000 0.000 0.282 10 G C -1.439 173.424 174.900 -0.061 0.000 1.312 10 G CA -0.355 44.702 45.100 -0.072 0.000 0.942 10 G HN 1.310 nan 8.290 nan 0.000 0.495 11 L N 0.484 121.682 121.223 -0.043 0.000 2.331 11 L HA 0.739 5.079 4.340 -0.000 0.000 0.278 11 L C -0.067 176.808 176.870 0.009 0.000 1.106 11 L CA -0.292 54.547 54.840 -0.002 0.000 0.824 11 L CB 1.210 43.293 42.059 0.041 0.000 1.142 11 L HN 0.670 nan 8.230 nan 0.000 0.443 12 V N 4.429 124.356 119.914 0.023 0.000 2.789 12 V HA 0.472 4.592 4.120 -0.000 0.000 0.311 12 V C -0.147 175.971 176.094 0.040 0.000 1.073 12 V CA -1.147 61.160 62.300 0.011 0.000 0.921 12 V CB 1.822 33.630 31.823 -0.026 0.000 1.009 12 V HN 0.678 nan 8.190 nan 0.000 0.426 13 K N 2.895 123.313 120.400 0.031 0.000 2.202 13 K HA 0.387 4.707 4.320 -0.000 0.000 0.264 13 K C -2.573 174.046 176.600 0.031 0.000 1.010 13 K CA -1.475 54.834 56.287 0.037 0.000 0.940 13 K CB 0.556 33.072 32.500 0.026 0.000 0.983 13 K HN 0.390 nan 8.250 nan 0.000 0.475 14 P HA -0.037 nan 4.420 nan 0.000 0.264 14 P C 0.383 177.696 177.300 0.022 0.000 1.193 14 P CA 0.892 64.011 63.100 0.033 0.000 0.763 14 P CB 0.586 32.306 31.700 0.032 0.000 0.810 15 G N 2.021 110.834 108.800 0.022 0.000 2.195 15 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.246 15 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.246 15 G C 0.657 175.559 174.900 0.004 0.000 0.984 15 G CA -0.173 44.935 45.100 0.013 0.000 0.633 15 G HN 0.865 nan 8.290 nan 0.000 0.525 16 G N -0.437 108.364 108.800 0.001 0.000 2.621 16 G HA2 0.592 4.552 3.960 -0.000 0.000 0.271 16 G HA3 0.592 4.552 3.960 -0.000 0.000 0.271 16 G C 0.032 174.911 174.900 -0.034 0.000 1.236 16 G CA 0.751 45.842 45.100 -0.016 0.000 0.958 16 G HN 0.911 nan 8.290 nan 0.000 0.512 17 S N -1.510 114.156 115.700 -0.057 0.000 2.599 17 S HA 0.741 5.211 4.470 -0.000 0.000 0.294 17 S C -1.285 173.241 174.600 -0.124 0.000 1.094 17 S CA -0.386 57.759 58.200 -0.092 0.000 0.931 17 S CB 1.852 65.002 63.200 -0.083 0.000 1.093 17 S HN 0.603 nan 8.310 nan 0.000 0.488 18 L N 1.818 122.931 121.223 -0.183 0.000 2.612 18 L HA 0.570 4.910 4.340 -0.000 0.000 0.256 18 L C -1.652 175.057 176.870 -0.268 0.000 0.949 18 L CA -0.261 54.453 54.840 -0.209 0.000 0.867 18 L CB 1.956 43.874 42.059 -0.234 0.000 1.417 18 L HN 0.666 nan 8.230 nan 0.000 0.414 19 K N 4.223 124.486 120.400 -0.229 0.000 2.535 19 K HA 0.664 4.984 4.320 -0.000 0.000 0.253 19 K C -1.542 174.957 176.600 -0.168 0.000 0.953 19 K CA -0.509 55.639 56.287 -0.232 0.000 0.863 19 K CB 0.919 33.291 32.500 -0.214 0.000 1.111 19 K HN 0.656 nan 8.250 nan 0.000 0.431 20 L N 2.007 123.087 121.223 -0.237 0.000 2.399 20 L HA 0.416 4.756 4.340 -0.000 0.000 0.266 20 L C 0.011 176.996 176.870 0.192 0.000 1.114 20 L CA -0.620 54.145 54.840 -0.124 0.000 0.804 20 L CB 1.696 43.514 42.059 -0.402 0.000 1.146 20 L HN 0.571 nan 8.230 nan 0.000 0.451 21 S N 0.104 115.973 115.700 0.282 0.000 2.536 21 S HA 0.473 4.943 4.470 -0.000 0.000 0.298 21 S C -1.126 173.660 174.600 0.310 0.000 1.083 21 S CA -0.592 57.791 58.200 0.306 0.000 0.995 21 S CB 1.938 65.259 63.200 0.202 0.000 1.058 21 S HN 0.698 nan 8.310 nan 0.000 0.488 22 c N 3.250 121.968 118.600 0.196 0.000 2.407 22 c HA 0.774 5.344 4.570 -0.000 0.000 0.328 22 c C 0.125 174.223 174.090 0.012 0.000 1.137 22 c CA -0.540 55.844 56.329 0.092 0.000 1.390 22 c CB -1.131 41.351 42.510 -0.046 0.000 1.989 22 c HN 0.956 nan 8.230 nan 0.000 0.432 23 A N 5.074 127.895 122.820 0.001 0.000 2.343 23 A HA 0.685 5.005 4.320 -0.000 0.000 0.305 23 A C 0.554 178.125 177.584 -0.022 0.000 1.308 23 A CA 0.257 52.262 52.037 -0.053 0.000 0.949 23 A CB 0.060 19.034 19.000 -0.044 0.000 1.148 23 A HN 1.642 nan 8.150 nan 0.000 0.545 24 A N 2.828 125.619 122.820 -0.049 0.000 2.302 24 A HA 0.813 5.132 4.320 -0.000 0.000 0.285 24 A C 0.453 177.936 177.584 -0.169 0.000 1.105 24 A CA 0.246 52.284 52.037 0.002 0.000 0.816 24 A CB 0.420 19.517 19.000 0.162 0.000 1.067 24 A HN 2.128 nan 8.150 nan 0.000 0.489 25 S N -0.373 115.249 115.700 -0.131 0.000 2.552 25 S HA 0.648 5.118 4.470 -0.000 0.000 0.272 25 S C 0.192 174.779 174.600 -0.022 0.000 1.150 25 S CA 0.283 58.392 58.200 -0.150 0.000 0.849 25 S CB 0.962 64.122 63.200 -0.066 0.000 1.113 25 S HN 2.655 nan 8.310 nan 0.000 0.458 26 G N 0.460 109.243 108.800 -0.028 0.000 2.179 26 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.220 26 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.220 26 G C -0.226 174.808 174.900 0.223 0.000 0.990 26 G CA 0.445 45.605 45.100 0.100 0.000 0.646 26 G HN 2.040 nan 8.290 nan 0.000 0.517 27 F N -1.775 118.187 119.950 0.021 0.000 2.711 27 F HA 0.746 5.274 4.527 0.001 0.000 0.313 27 F C -0.103 175.783 175.800 0.144 0.000 1.141 27 F CA -0.976 57.073 58.000 0.082 0.000 0.941 27 F CB 0.559 39.598 39.000 0.064 0.000 1.349 27 F HN -0.037 nan 8.300 nan 0.000 0.464 28 T N 3.138 117.893 114.554 0.336 0.000 2.978 28 T HA 0.064 4.414 4.350 -0.000 0.000 0.278 28 T C 0.832 175.678 174.700 0.244 0.000 0.945 28 T CA 0.088 62.294 62.100 0.177 0.000 1.070 28 T CB -0.711 68.228 68.868 0.118 0.000 0.948 28 T HN 0.588 nan 8.240 nan 0.000 0.617 29 F N 3.361 123.247 119.950 -0.107 0.000 2.158 29 F HA -0.296 4.231 4.527 0.001 0.000 0.299 29 F C 2.283 178.153 175.800 0.117 0.000 1.060 29 F CA 2.196 60.159 58.000 -0.063 0.000 1.284 29 F CB -0.143 38.747 39.000 -0.183 0.000 1.035 29 F HN 0.561 nan 8.300 nan 0.000 0.496 30 S N -3.014 112.717 115.700 0.053 0.000 2.556 30 S HA 0.048 4.518 4.470 -0.000 0.000 0.216 30 S C 1.571 176.122 174.600 -0.082 0.000 0.970 30 S CA 0.525 58.699 58.200 -0.043 0.000 0.912 30 S CB -0.252 62.974 63.200 0.044 0.000 0.790 30 S HN 0.308 nan 8.310 nan 0.000 0.504 31 T N 1.320 115.795 114.554 -0.131 0.000 2.896 31 T HA 0.151 4.501 4.350 -0.000 0.000 0.263 31 T C -0.110 174.323 174.700 -0.444 0.000 1.050 31 T CA 0.975 62.858 62.100 -0.361 0.000 1.140 31 T CB -0.222 68.259 68.868 -0.645 0.000 0.877 31 T HN 0.494 nan 8.240 nan 0.000 0.457 32 Y N 0.451 120.764 120.300 0.021 0.000 2.488 32 Y HA 0.667 5.216 4.550 -0.001 0.000 0.325 32 Y C 0.407 176.283 175.900 -0.040 0.000 1.204 32 Y CA -1.950 56.145 58.100 -0.009 0.000 1.229 32 Y CB 0.609 39.034 38.460 -0.058 0.000 1.274 32 Y HN -0.002 nan 8.280 nan 0.000 0.493 33 A N 2.135 125.058 122.820 0.171 0.000 2.340 33 A HA 0.705 5.025 4.320 -0.000 0.000 0.268 33 A C -0.894 176.716 177.584 0.044 0.000 1.100 33 A CA -0.421 51.686 52.037 0.116 0.000 0.803 33 A CB 0.051 19.172 19.000 0.202 0.000 1.043 33 A HN 0.739 nan 8.150 nan 0.000 0.488 34 L N 1.054 122.289 121.223 0.020 0.000 2.341 34 L HA 0.682 5.022 4.340 -0.000 0.000 0.267 34 L C -0.054 176.805 176.870 -0.018 0.000 1.009 34 L CA -0.341 54.465 54.840 -0.057 0.000 0.819 34 L CB 2.494 44.498 42.059 -0.092 0.000 1.323 34 L HN 0.739 nan 8.230 nan 0.000 0.425 35 S N -0.516 115.099 115.700 -0.141 0.000 2.579 35 S HA 0.590 5.059 4.470 -0.000 0.000 0.272 35 S C -1.925 172.535 174.600 -0.233 0.000 1.141 35 S CA -0.732 57.440 58.200 -0.047 0.000 0.843 35 S CB 1.642 64.887 63.200 0.074 0.000 1.122 35 S HN 0.423 nan 8.310 nan 0.000 0.468 36 W N 1.085 122.406 121.300 0.035 0.000 2.532 36 W HA 0.703 5.363 4.660 0.000 0.000 0.321 36 W C -1.056 175.494 176.519 0.051 0.000 1.037 36 W CA -0.507 56.881 57.345 0.071 0.000 1.220 36 W CB 1.544 31.086 29.460 0.137 0.000 1.361 36 W HN 0.361 nan 8.180 nan 0.000 0.468 37 V N 4.642 124.750 119.914 0.323 0.000 2.577 37 V HA 0.530 4.650 4.120 -0.000 0.000 0.303 37 V C -0.182 176.099 176.094 0.312 0.000 1.042 37 V CA -1.267 61.201 62.300 0.279 0.000 0.872 37 V CB 1.641 33.610 31.823 0.244 0.000 0.998 37 V HN 0.583 nan 8.190 nan 0.000 0.423 38 R N 3.454 124.022 120.500 0.113 0.000 2.720 38 R HA 0.794 5.134 4.340 -0.000 0.000 0.272 38 R C -0.725 175.609 176.300 0.056 0.000 0.991 38 R CA -0.871 55.162 56.100 -0.112 0.000 1.010 38 R CB 1.966 31.856 30.300 -0.683 0.000 1.141 38 R HN 0.639 nan 8.270 nan 0.000 0.494 39 Q N 1.871 121.714 119.800 0.072 0.000 2.309 39 Q HA 0.226 4.566 4.340 -0.000 0.000 0.270 39 Q C -0.848 175.193 176.000 0.068 0.000 1.023 39 Q CA -0.639 55.238 55.803 0.123 0.000 0.758 39 Q CB 1.897 30.779 28.738 0.239 0.000 1.247 39 Q HN 0.863 nan 8.270 nan 0.000 0.455 40 T N 0.306 114.895 114.554 0.059 0.000 2.689 40 T HA 0.306 4.656 4.350 -0.000 0.000 0.308 40 T C 1.343 176.085 174.700 0.070 0.000 1.021 40 T CA 0.025 62.162 62.100 0.062 0.000 0.973 40 T CB 0.456 69.361 68.868 0.062 0.000 1.113 40 T HN 0.658 nan 8.240 nan 0.000 0.522 41 A N 1.163 124.026 122.820 0.073 0.000 1.902 41 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 41 A C 1.799 179.421 177.584 0.064 0.000 1.181 41 A CA 1.553 53.634 52.037 0.073 0.000 0.623 41 A CB -1.041 18.010 19.000 0.084 0.000 0.818 41 A HN 0.952 nan 8.150 nan 0.000 0.443 42 D N -1.077 119.358 120.400 0.058 0.000 2.395 42 D HA -0.018 4.622 4.640 -0.000 0.000 0.250 42 D C -0.041 176.285 176.300 0.043 0.000 1.203 42 D CA 0.363 54.393 54.000 0.049 0.000 0.872 42 D CB -0.165 40.662 40.800 0.045 0.000 0.941 42 D HN 0.241 nan 8.370 nan 0.000 0.504 43 K N -0.774 119.655 120.400 0.048 0.000 3.426 43 K HA -0.258 4.062 4.320 -0.000 0.000 0.315 43 K C 0.329 176.954 176.600 0.042 0.000 1.293 43 K CA 0.536 56.848 56.287 0.042 0.000 0.955 43 K CB -1.849 30.666 32.500 0.025 0.000 1.238 43 K HN 0.327 nan 8.250 nan 0.000 0.441 44 R N 1.058 121.587 120.500 0.049 0.000 2.489 44 R HA 0.271 4.611 4.340 -0.000 0.000 0.287 44 R C 0.208 176.550 176.300 0.069 0.000 1.053 44 R CA 0.210 56.342 56.100 0.053 0.000 1.036 44 R CB 0.348 30.680 30.300 0.054 0.000 0.966 44 R HN 0.149 nan 8.270 nan 0.000 0.432 45 L N 3.340 124.608 121.223 0.075 0.000 2.317 45 L HA 0.468 4.808 4.340 -0.000 0.000 0.281 45 L C -0.150 176.800 176.870 0.133 0.000 1.024 45 L CA -0.468 54.438 54.840 0.111 0.000 0.810 45 L CB 1.721 43.843 42.059 0.104 0.000 1.240 45 L HN 0.668 nan 8.230 nan 0.000 0.427 46 E N 3.026 123.323 120.200 0.162 0.000 2.281 46 E HA 0.106 4.456 4.350 -0.000 0.000 0.266 46 E C -1.460 175.296 176.600 0.259 0.000 0.893 46 E CA -0.772 55.742 56.400 0.190 0.000 0.798 46 E CB 1.383 31.162 29.700 0.132 0.000 1.245 46 E HN 0.493 nan 8.360 nan 0.000 0.410 47 W N 5.757 127.128 121.300 0.118 0.000 2.257 47 W HA 0.126 4.788 4.660 0.003 0.000 0.337 47 W C -0.443 176.182 176.519 0.177 0.000 1.321 47 W CA 0.244 57.672 57.345 0.138 0.000 1.267 47 W CB 0.944 30.474 29.460 0.118 0.000 1.187 47 W HN 0.394 nan 8.180 nan 0.000 0.565 48 V N 4.695 124.377 119.914 -0.387 0.000 3.219 48 V HA 0.484 4.604 4.120 -0.000 0.000 0.240 48 V C 0.671 176.374 176.094 -0.651 0.000 1.222 48 V CA 0.821 62.919 62.300 -0.336 0.000 1.181 48 V CB -0.279 31.633 31.823 0.148 0.000 0.941 48 V HN 0.794 nan 8.190 nan 0.000 0.471 49 A N -1.080 121.304 122.820 -0.727 0.000 2.597 49 A HA 0.776 5.096 4.320 -0.000 0.000 0.292 49 A C -1.024 176.556 177.584 -0.007 0.000 1.057 49 A CA -0.251 51.516 52.037 -0.449 0.000 0.674 49 A CB 1.604 20.616 19.000 0.021 0.000 1.278 49 A HN 0.041 nan 8.150 nan 0.000 0.416 50 S N -0.444 115.345 115.700 0.149 0.000 2.541 50 S HA 0.715 5.185 4.470 -0.000 0.000 0.271 50 S C -1.444 173.285 174.600 0.215 0.000 1.133 50 S CA -0.327 58.084 58.200 0.351 0.000 0.876 50 S CB 1.628 65.232 63.200 0.672 0.000 1.105 50 S HN 1.480 nan 8.310 nan 0.000 0.470 51 I N 3.276 123.965 120.570 0.197 0.000 2.439 51 I HA 0.558 4.728 4.170 -0.000 0.000 0.285 51 I C -0.564 175.645 176.117 0.154 0.000 1.021 51 I CA -0.655 60.727 61.300 0.137 0.000 1.091 51 I CB 1.181 39.245 38.000 0.106 0.000 1.242 51 I HN 0.496 nan 8.210 nan 0.000 0.439 52 V N 3.704 123.726 119.914 0.180 0.000 2.904 52 V HA 0.455 4.574 4.120 -0.000 0.000 0.305 52 V C 1.387 177.532 176.094 0.086 0.000 1.067 52 V CA 0.290 62.687 62.300 0.162 0.000 1.044 52 V CB 1.015 32.961 31.823 0.204 0.000 1.050 52 V HN 0.885 nan 8.190 nan 0.000 0.475 53 S N 2.807 118.544 115.700 0.061 0.000 2.400 53 S HA -0.167 4.303 4.470 -0.000 0.000 0.234 53 S C 1.877 176.489 174.600 0.020 0.000 1.049 53 S CA 2.409 60.618 58.200 0.015 0.000 1.039 53 S CB -1.064 62.132 63.200 -0.007 0.000 0.856 53 S HN 1.380 nan 8.310 nan 0.000 0.465 54 G N -0.663 108.160 108.800 0.038 0.000 2.443 54 G HA2 0.271 4.231 3.960 -0.000 0.000 0.219 54 G HA3 0.271 4.231 3.960 -0.000 0.000 0.219 54 G C 1.124 176.042 174.900 0.030 0.000 1.131 54 G CA 0.592 45.712 45.100 0.032 0.000 0.775 54 G HN 1.371 nan 8.290 nan 0.000 0.547 55 G N -1.004 107.817 108.800 0.035 0.000 2.205 55 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.180 55 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.180 55 G C 0.178 175.080 174.900 0.004 0.000 1.004 55 G CA -0.089 45.029 45.100 0.030 0.000 0.670 55 G HN 0.417 nan 8.290 nan 0.000 0.496 56 N N 1.571 120.262 118.700 -0.016 0.000 2.508 56 N HA 0.467 5.207 4.740 -0.000 0.000 0.264 56 N C 0.204 175.585 175.510 -0.214 0.000 1.216 56 N CA 1.262 54.227 53.050 -0.143 0.000 0.943 56 N CB 1.226 39.614 38.487 -0.165 0.000 1.113 56 N HN 0.585 nan 8.380 nan 0.000 0.447 57 T N -0.894 113.426 114.554 -0.391 0.000 2.848 57 T HA 0.563 4.913 4.350 -0.000 0.000 0.285 57 T C -0.987 173.358 174.700 -0.591 0.000 0.995 57 T CA -0.710 61.174 62.100 -0.360 0.000 0.970 57 T CB 0.416 69.168 68.868 -0.192 0.000 0.976 57 T HN 0.271 nan 8.240 nan 0.000 0.441 58 Y N 1.373 121.568 120.300 -0.176 0.000 2.468 58 Y HA 0.717 5.268 4.550 0.001 0.000 0.342 58 Y C -0.662 175.152 175.900 -0.142 0.000 1.021 58 Y CA -1.194 56.917 58.100 0.018 0.000 1.079 58 Y CB 1.710 40.297 38.460 0.211 0.000 1.226 58 Y HN 0.689 nan 8.280 nan 0.000 0.460 59 Y N -0.621 119.912 120.300 0.388 0.000 2.553 59 Y HA 0.467 5.018 4.550 0.001 0.000 0.347 59 Y C 0.166 176.156 175.900 0.149 0.000 1.019 59 Y CA -1.371 56.753 58.100 0.039 0.000 1.032 59 Y CB 2.003 40.463 38.460 -0.000 0.000 1.284 59 Y HN 0.651 nan 8.280 nan 0.000 0.466 60 S N -0.303 115.428 115.700 0.051 0.000 2.640 60 S HA 0.386 4.856 4.470 -0.000 0.000 0.262 60 S C 1.219 175.908 174.600 0.148 0.000 1.232 60 S CA -0.102 58.267 58.200 0.282 0.000 0.988 60 S CB 0.641 63.948 63.200 0.179 0.000 1.034 60 S HN 0.965 nan 8.310 nan 0.000 0.569 61 G N 0.148 109.020 108.800 0.119 0.000 2.492 61 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.214 61 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.214 61 G C 1.418 176.303 174.900 -0.026 0.000 1.147 61 G CA 0.439 45.568 45.100 0.049 0.000 0.809 61 G HN 0.886 nan 8.290 nan 0.000 0.533 62 S N -0.075 115.603 115.700 -0.038 0.000 2.547 62 S HA 0.080 4.550 4.470 -0.000 0.000 0.235 62 S C 1.637 176.099 174.600 -0.230 0.000 0.980 62 S CA 1.000 59.145 58.200 -0.092 0.000 0.941 62 S CB 0.298 63.464 63.200 -0.057 0.000 0.763 62 S HN 0.086 nan 8.310 nan 0.000 0.532 63 V N 0.294 120.038 119.914 -0.282 0.000 3.137 63 V HA 0.256 4.376 4.120 -0.000 0.000 0.236 63 V C 0.867 176.716 176.094 -0.408 0.000 1.260 63 V CA -0.160 61.811 62.300 -0.548 0.000 1.244 63 V CB -0.120 31.316 31.823 -0.644 0.000 1.016 63 V HN 0.437 nan 8.190 nan 0.000 0.477 64 K N 1.132 121.384 120.400 -0.247 0.000 2.510 64 K HA 0.009 4.329 4.320 -0.000 0.000 0.272 64 K C 1.134 177.603 176.600 -0.218 0.000 1.025 64 K CA 1.314 57.456 56.287 -0.241 0.000 1.134 64 K CB -0.200 32.249 32.500 -0.084 0.000 0.827 64 K HN 0.581 nan 8.250 nan 0.000 0.485 65 G N 4.174 112.824 108.800 -0.250 0.000 2.279 65 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.223 65 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.223 65 G C 0.976 175.809 174.900 -0.111 0.000 1.015 65 G CA 0.320 45.329 45.100 -0.151 0.000 0.621 65 G HN 0.686 nan 8.290 nan 0.000 0.506 66 R N -0.985 119.452 120.500 -0.106 0.000 2.221 66 R HA 0.385 4.725 4.340 -0.000 0.000 0.195 66 R C 0.174 176.647 176.300 0.288 0.000 0.956 66 R CA 0.290 56.424 56.100 0.058 0.000 1.064 66 R CB 0.280 30.619 30.300 0.065 0.000 1.049 66 R HN 0.260 nan 8.270 nan 0.000 0.534 67 F N 1.021 120.838 119.950 -0.221 0.000 2.422 67 F HA 0.390 4.916 4.527 -0.000 0.000 0.333 67 F C 0.154 175.801 175.800 -0.255 0.000 1.095 67 F CA -1.100 56.782 58.000 -0.197 0.000 1.038 67 F CB 1.867 40.798 39.000 -0.114 0.000 1.156 67 F HN -0.272 nan 8.300 nan 0.000 0.483 68 T N 4.318 118.927 114.554 0.091 0.000 2.937 68 T HA 0.491 4.841 4.350 -0.000 0.000 0.297 68 T C -0.627 174.221 174.700 0.246 0.000 0.991 68 T CA -0.407 61.796 62.100 0.172 0.000 0.990 68 T CB 1.650 70.557 68.868 0.064 0.000 0.991 68 T HN 0.524 nan 8.240 nan 0.000 0.440 69 I N 3.320 124.140 120.570 0.418 0.000 2.437 69 I HA 0.745 4.915 4.170 -0.000 0.000 0.298 69 I C -0.218 176.063 176.117 0.272 0.000 0.984 69 I CA 0.015 61.505 61.300 0.317 0.000 1.214 69 I CB 0.972 39.147 38.000 0.293 0.000 1.365 69 I HN 0.873 nan 8.210 nan 0.000 0.469 70 S N 6.276 122.157 115.700 0.301 0.000 2.611 70 S HA 0.712 5.182 4.470 -0.000 0.000 0.268 70 S C -1.210 173.586 174.600 0.326 0.000 1.156 70 S CA -1.148 57.215 58.200 0.271 0.000 0.817 70 S CB 1.854 65.202 63.200 0.246 0.000 1.122 70 S HN 0.860 nan 8.310 nan 0.000 0.466 71 R N -0.261 120.415 120.500 0.293 0.000 2.725 71 R HA 0.715 5.055 4.340 -0.000 0.000 0.277 71 R C -2.011 174.460 176.300 0.284 0.000 0.987 71 R CA -0.755 55.547 56.100 0.337 0.000 0.901 71 R CB 1.212 31.763 30.300 0.418 0.000 1.207 71 R HN 0.525 nan 8.270 nan 0.000 0.463 72 D N 3.269 123.769 120.400 0.166 0.000 2.499 72 D HA 0.236 4.876 4.640 -0.000 0.000 0.225 72 D C 0.973 177.261 176.300 -0.020 0.000 1.124 72 D CA -0.682 53.361 54.000 0.071 0.000 0.938 72 D CB 0.480 41.281 40.800 0.002 0.000 1.014 72 D HN 0.692 nan 8.370 nan 0.000 0.517 73 I N 2.133 122.787 120.570 0.141 0.000 2.091 73 I HA -0.383 3.787 4.170 -0.000 0.000 0.240 73 I C 2.352 178.456 176.117 -0.020 0.000 1.046 73 I CA 1.642 63.051 61.300 0.181 0.000 1.306 73 I CB -0.302 37.799 38.000 0.169 0.000 1.018 73 I HN 0.407 nan 8.210 nan 0.000 0.404 74 A N 0.618 123.421 122.820 -0.030 0.000 1.883 74 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 74 A C 2.362 179.860 177.584 -0.144 0.000 1.186 74 A CA 1.685 53.684 52.037 -0.064 0.000 0.624 74 A CB -0.590 18.391 19.000 -0.031 0.000 0.822 74 A HN 0.375 nan 8.150 nan 0.000 0.444 75 R N -1.028 119.363 120.500 -0.182 0.000 2.299 75 R HA 0.022 4.362 4.340 -0.000 0.000 0.197 75 R C -0.322 175.731 176.300 -0.412 0.000 0.971 75 R CA 0.483 56.445 56.100 -0.230 0.000 1.030 75 R CB -0.108 30.099 30.300 -0.155 0.000 0.932 75 R HN 0.593 nan 8.270 nan 0.000 0.477 76 N N 0.624 118.890 118.700 -0.724 0.000 2.783 76 N HA -0.166 4.574 4.740 -0.000 0.000 0.247 76 N C -1.018 173.794 175.510 -1.165 0.000 1.089 76 N CA 0.838 53.071 53.050 -1.362 0.000 0.690 76 N CB -0.822 37.214 38.487 -0.753 0.000 0.991 76 N HN 0.165 nan 8.380 nan 0.000 0.552 77 I N 1.109 121.126 120.570 -0.923 0.000 2.433 77 I HA 0.341 4.511 4.170 -0.000 0.000 0.292 77 I C 0.172 176.104 176.117 -0.309 0.000 1.001 77 I CA -0.725 60.241 61.300 -0.556 0.000 1.119 77 I CB 1.910 39.527 38.000 -0.638 0.000 1.289 77 I HN 0.006 nan 8.210 nan 0.000 0.438 78 L N 8.067 129.259 121.223 -0.052 0.000 2.295 78 L HA 0.524 4.863 4.340 -0.000 0.000 0.285 78 L C -1.360 175.617 176.870 0.178 0.000 1.035 78 L CA -0.054 54.901 54.840 0.191 0.000 0.806 78 L CB 1.051 43.261 42.059 0.252 0.000 1.214 78 L HN 0.274 nan 8.230 nan 0.000 0.426 79 Y N 4.664 125.201 120.300 0.395 0.000 2.562 79 Y HA 0.719 5.269 4.550 -0.000 0.000 0.343 79 Y C -0.788 175.237 175.900 0.209 0.000 1.025 79 Y CA -0.971 57.298 58.100 0.282 0.000 1.082 79 Y CB 1.939 40.472 38.460 0.122 0.000 1.264 79 Y HN 0.504 nan 8.280 nan 0.000 0.478 80 L N 2.506 123.736 121.223 0.011 0.000 2.504 80 L HA 0.474 4.814 4.340 -0.000 0.000 0.265 80 L C -1.185 175.447 176.870 -0.396 0.000 0.975 80 L CA -0.620 53.976 54.840 -0.405 0.000 0.864 80 L CB 1.468 42.704 42.059 -1.371 0.000 1.212 80 L HN 0.651 nan 8.230 nan 0.000 0.416 81 Q N 4.622 124.276 119.800 -0.244 0.000 2.279 81 Q HA 0.632 4.972 4.340 -0.000 0.000 0.256 81 Q C -1.314 174.457 176.000 -0.381 0.000 0.937 81 Q CA 0.399 56.044 55.803 -0.262 0.000 0.933 81 Q CB 1.098 29.749 28.738 -0.145 0.000 1.189 81 Q HN 0.701 nan 8.270 nan 0.000 0.417 82 M N 2.424 121.738 119.600 -0.477 0.000 2.243 82 M HA 0.511 4.991 4.480 -0.000 0.000 0.324 82 M C -0.816 175.351 176.300 -0.222 0.000 1.031 82 M CA -0.477 54.456 55.300 -0.611 0.000 0.949 82 M CB 2.253 34.287 32.600 -0.943 0.000 1.615 82 M HN 0.543 nan 8.290 nan 0.000 0.430 83 S N 0.297 115.992 115.700 -0.008 0.000 2.634 83 S HA 0.538 5.008 4.470 -0.000 0.000 0.296 83 S C -0.037 174.609 174.600 0.078 0.000 1.104 83 S CA -0.828 57.381 58.200 0.015 0.000 0.920 83 S CB 1.898 65.099 63.200 0.002 0.000 1.111 83 S HN 0.788 nan 8.310 nan 0.000 0.493 84 S N 0.450 116.171 115.700 0.035 0.000 3.631 84 S HA -0.145 4.325 4.470 -0.000 0.000 0.366 84 S C 0.112 174.752 174.600 0.067 0.000 0.993 84 S CA 0.115 58.338 58.200 0.038 0.000 1.167 84 S CB -1.778 61.439 63.200 0.029 0.000 0.909 84 S HN 0.559 nan 8.310 nan 0.000 0.478 85 L N 0.964 122.225 121.223 0.064 0.000 2.525 85 L HA 0.164 4.504 4.340 -0.000 0.000 0.278 85 L C 1.047 177.961 176.870 0.074 0.000 1.218 85 L CA 0.671 55.562 54.840 0.086 0.000 0.878 85 L CB 0.182 42.265 42.059 0.040 0.000 1.127 85 L HN 0.358 nan 8.230 nan 0.000 0.492 86 R N 1.515 122.072 120.500 0.094 0.000 2.854 86 R HA 0.333 4.673 4.340 -0.000 0.000 0.271 86 R C 0.771 177.125 176.300 0.090 0.000 0.994 86 R CA -0.819 55.326 56.100 0.074 0.000 0.945 86 R CB 1.464 31.801 30.300 0.061 0.000 1.194 86 R HN 0.438 nan 8.270 nan 0.000 0.476 87 S N 1.103 116.850 115.700 0.079 0.000 2.407 87 S HA -0.182 4.288 4.470 -0.000 0.000 0.235 87 S C 1.061 175.722 174.600 0.101 0.000 1.036 87 S CA 1.724 59.978 58.200 0.091 0.000 1.013 87 S CB -0.158 63.088 63.200 0.077 0.000 0.820 87 S HN 0.539 nan 8.310 nan 0.000 0.476 88 E N 1.164 121.419 120.200 0.091 0.000 2.409 88 E HA -0.048 4.302 4.350 -0.000 0.000 0.198 88 E C 1.052 177.729 176.600 0.128 0.000 1.024 88 E CA 0.633 57.088 56.400 0.092 0.000 0.861 88 E CB -0.148 29.592 29.700 0.067 0.000 0.788 88 E HN 0.422 nan 8.360 nan 0.000 0.521 89 D N 0.181 120.681 120.400 0.167 0.000 2.340 89 D HA -0.010 4.630 4.640 -0.000 0.000 0.220 89 D C -0.141 176.336 176.300 0.296 0.000 1.039 89 D CA 0.379 54.542 54.000 0.272 0.000 0.866 89 D CB 0.039 41.035 40.800 0.325 0.000 0.913 89 D HN 0.028 nan 8.370 nan 0.000 0.523 90 T N 1.465 116.140 114.554 0.203 0.000 2.817 90 T HA 0.464 4.814 4.350 -0.000 0.000 0.295 90 T C 0.290 175.103 174.700 0.188 0.000 0.958 90 T CA -0.032 62.182 62.100 0.191 0.000 1.157 90 T CB 1.043 69.999 68.868 0.148 0.000 0.898 90 T HN 0.163 nan 8.240 nan 0.000 0.536 91 A N 3.720 126.680 122.820 0.233 0.000 2.410 91 A HA 0.682 5.002 4.320 -0.000 0.000 0.300 91 A C -1.469 176.207 177.584 0.153 0.000 1.077 91 A CA -0.987 51.124 52.037 0.124 0.000 0.610 91 A CB 0.847 19.827 19.000 -0.033 0.000 1.371 91 A HN 0.667 nan 8.150 nan 0.000 0.510 92 M N 0.893 120.514 119.600 0.035 0.000 2.129 92 M HA 0.694 5.174 4.480 -0.000 0.000 0.348 92 M C -2.051 174.209 176.300 -0.067 0.000 1.116 92 M CA -0.182 55.115 55.300 -0.006 0.000 1.022 92 M CB 0.216 32.767 32.600 -0.081 0.000 1.599 92 M HN 0.454 nan 8.290 nan 0.000 0.449 93 Y N 5.257 125.538 120.300 -0.033 0.000 2.335 93 Y HA 0.505 5.055 4.550 0.000 0.000 0.339 93 Y C -1.268 174.751 175.900 0.199 0.000 0.987 93 Y CA -0.207 58.003 58.100 0.183 0.000 1.140 93 Y CB 0.724 39.300 38.460 0.194 0.000 1.173 93 Y HN 0.566 nan 8.280 nan 0.000 0.486 94 Y N 1.686 122.253 120.300 0.444 0.000 2.429 94 Y HA 0.570 5.121 4.550 0.001 0.000 0.342 94 Y C 0.160 176.037 175.900 -0.038 0.000 1.004 94 Y CA -1.510 56.750 58.100 0.267 0.000 1.075 94 Y CB 1.250 39.912 38.460 0.337 0.000 1.214 94 Y HN 0.664 nan 8.280 nan 0.000 0.455 95 c N 0.624 119.078 118.600 -0.243 0.000 2.391 95 c HA 1.025 5.595 4.570 -0.000 0.000 0.339 95 c C -0.025 173.796 174.090 -0.448 0.000 1.205 95 c CA -0.806 55.063 56.329 -0.767 0.000 1.937 95 c CB 0.285 42.123 42.510 -1.121 0.000 2.341 95 c HN 1.034 nan 8.230 nan 0.000 0.516 96 A N 2.458 124.951 122.820 -0.545 0.000 2.572 96 A HA 0.857 5.177 4.320 -0.000 0.000 0.295 96 A C -0.911 176.428 177.584 -0.409 0.000 1.072 96 A CA -0.611 51.069 52.037 -0.595 0.000 0.691 96 A CB 1.349 19.593 19.000 -1.261 0.000 1.291 96 A HN 1.006 nan 8.150 nan 0.000 0.404 97 R N 1.356 121.670 120.500 -0.309 0.000 2.393 97 R HA 0.368 4.708 4.340 -0.000 0.000 0.310 97 R C -0.606 175.566 176.300 -0.214 0.000 0.968 97 R CA -0.508 55.440 56.100 -0.252 0.000 0.867 97 R CB 0.923 30.977 30.300 -0.408 0.000 1.124 97 R HN 0.851 nan 8.270 nan 0.000 0.450 98 E N 2.138 122.236 120.200 -0.169 0.000 2.425 98 E HA -0.147 4.203 4.350 -0.000 0.000 0.258 98 E C 0.444 177.003 176.600 -0.068 0.000 1.151 98 E CA 0.189 56.498 56.400 -0.151 0.000 0.958 98 E CB 0.294 29.930 29.700 -0.106 0.000 0.968 98 E HN 0.531 nan 8.360 nan 0.000 0.451 99 Y N 1.514 121.678 120.300 -0.227 0.000 2.153 99 Y HA -0.164 4.386 4.550 -0.001 0.000 0.289 99 Y C 0.343 176.256 175.900 0.021 0.000 1.127 99 Y CA 1.202 59.209 58.100 -0.155 0.000 1.131 99 Y CB 0.123 38.444 38.460 -0.232 0.000 0.995 99 Y HN 0.522 nan 8.280 nan 0.000 0.505 100 Y N -2.953 117.373 120.300 0.043 0.000 2.521 100 Y HA 0.542 5.091 4.550 -0.003 0.000 0.326 100 Y C 0.327 176.263 175.900 0.061 0.000 1.176 100 Y CA -1.524 56.614 58.100 0.064 0.000 1.079 100 Y CB 0.595 38.981 38.460 -0.124 0.000 1.341 100 Y HN 0.393 nan 8.280 nan 0.000 0.456 101 G N 2.131 111.088 108.800 0.260 0.000 2.675 101 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.312 101 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.312 101 G C -0.273 174.722 174.900 0.159 0.000 1.186 101 G CA 1.359 46.565 45.100 0.177 0.000 0.965 101 G HN 1.572 nan 8.290 nan 0.000 0.548 102 Y N -0.074 120.169 120.300 -0.094 0.000 2.892 102 Y HA 0.476 5.025 4.550 -0.002 0.000 0.242 102 Y C 1.528 177.327 175.900 -0.168 0.000 1.080 102 Y CA 0.649 58.675 58.100 -0.123 0.000 1.147 102 Y CB 0.382 38.763 38.460 -0.132 0.000 1.229 102 Y HN 0.365 nan 8.280 nan 0.000 0.633 103 V N -0.349 119.406 119.914 -0.266 0.000 3.129 103 V HA 0.402 4.522 4.120 -0.000 0.000 0.259 103 V C 1.050 176.981 176.094 -0.272 0.000 1.116 103 V CA 1.243 63.363 62.300 -0.300 0.000 1.127 103 V CB -0.374 31.138 31.823 -0.517 0.000 0.742 103 V HN 0.541 nan 8.190 nan 0.000 0.474 104 G N -0.394 108.225 108.800 -0.302 0.000 2.380 104 G HA2 0.312 4.272 3.960 -0.000 0.000 0.305 104 G HA3 0.312 4.272 3.960 -0.000 0.000 0.305 104 G C -1.054 173.708 174.900 -0.229 0.000 1.672 104 G CA -1.008 43.948 45.100 -0.241 0.000 0.904 104 G HN 0.038 nan 8.290 nan 0.000 0.686 105 L N 2.312 123.420 121.223 -0.191 0.000 2.505 105 L HA 0.310 4.650 4.340 -0.000 0.000 0.279 105 L C 1.837 178.660 176.870 -0.078 0.000 1.211 105 L CA 0.126 54.837 54.840 -0.215 0.000 1.059 105 L CB 0.579 42.474 42.059 -0.273 0.000 1.340 105 L HN 0.807 nan 8.230 nan 0.000 0.447 106 A N 3.064 125.731 122.820 -0.255 0.000 2.016 106 A HA 0.009 4.329 4.320 -0.000 0.000 0.217 106 A C 0.330 177.477 177.584 -0.730 0.000 1.162 106 A CA 0.953 52.661 52.037 -0.549 0.000 0.662 106 A CB 0.020 18.533 19.000 -0.813 0.000 0.812 106 A HN 0.534 nan 8.150 nan 0.000 0.450 107 Y N -2.387 117.857 120.300 -0.092 0.000 2.373 107 Y HA 0.519 5.069 4.550 -0.000 0.000 0.336 107 Y C -0.983 174.902 175.900 -0.026 0.000 0.979 107 Y CA -1.148 56.942 58.100 -0.017 0.000 1.080 107 Y CB 1.095 39.461 38.460 -0.157 0.000 1.190 107 Y HN 0.247 nan 8.280 nan 0.000 0.446 108 W N 1.048 122.352 121.300 0.006 0.000 2.781 108 W HA 0.744 5.403 4.660 -0.002 0.000 0.345 108 W C 0.373 176.937 176.519 0.075 0.000 1.085 108 W CA -1.314 56.031 57.345 -0.001 0.000 1.198 108 W CB 1.500 30.901 29.460 -0.098 0.000 1.423 108 W HN 0.691 nan 8.180 nan 0.000 0.532 109 G N 0.437 109.436 108.800 0.332 0.000 2.525 109 G HA2 0.251 4.211 3.960 -0.000 0.000 0.287 109 G HA3 0.251 4.211 3.960 -0.000 0.000 0.287 109 G C 0.093 175.213 174.900 0.367 0.000 1.350 109 G CA -0.232 45.029 45.100 0.269 0.000 1.039 109 G HN 0.399 nan 8.290 nan 0.000 0.513 110 Q N -0.874 119.072 119.800 0.243 0.000 2.432 110 Q HA 0.310 4.650 4.340 -0.000 0.000 0.205 110 Q C 1.202 177.284 176.000 0.137 0.000 0.945 110 Q CA 0.935 56.870 55.803 0.221 0.000 0.924 110 Q CB -0.098 28.713 28.738 0.122 0.000 1.016 110 Q HN 1.257 nan 8.270 nan 0.000 0.503 111 G N -0.663 108.166 108.800 0.048 0.000 2.712 111 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.686 111 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.686 111 G C -0.646 174.196 174.900 -0.097 0.000 1.321 111 G CA -0.232 44.704 45.100 -0.274 0.000 0.813 111 G HN 0.161 nan 8.290 nan 0.000 0.599 112 T N 0.333 114.867 114.554 -0.034 0.000 2.928 112 T HA 0.526 4.876 4.350 -0.000 0.000 0.296 112 T C -0.336 174.385 174.700 0.036 0.000 1.000 112 T CA -0.463 61.647 62.100 0.017 0.000 0.989 112 T CB 1.089 69.995 68.868 0.064 0.000 1.005 112 T HN 1.416 nan 8.240 nan 0.000 0.442 113 L N 6.810 128.036 121.223 0.004 0.000 2.369 113 L HA 0.513 4.853 4.340 -0.000 0.000 0.279 113 L C -0.603 176.279 176.870 0.020 0.000 1.108 113 L CA 0.237 55.092 54.840 0.025 0.000 0.852 113 L CB 0.456 42.505 42.059 -0.016 0.000 1.169 113 L HN 0.480 nan 8.230 nan 0.000 0.452 114 V N 4.808 124.772 119.914 0.083 0.000 2.350 114 V HA 0.441 4.561 4.120 -0.000 0.000 0.276 114 V C 0.195 176.323 176.094 0.057 0.000 1.028 114 V CA -0.447 61.859 62.300 0.011 0.000 0.860 114 V CB 1.418 33.178 31.823 -0.104 0.000 0.990 114 V HN 0.829 nan 8.190 nan 0.000 0.453 115 T N 4.700 119.262 114.554 0.013 0.000 2.779 115 T HA 0.532 4.882 4.350 -0.000 0.000 0.280 115 T C -0.335 174.407 174.700 0.069 0.000 0.987 115 T CA -0.409 61.717 62.100 0.042 0.000 0.966 115 T CB 1.588 70.438 68.868 -0.029 0.000 0.933 115 T HN 0.325 nan 8.240 nan 0.000 0.442 116 V N 3.063 123.041 119.914 0.107 0.000 2.328 116 V HA 0.789 4.909 4.120 -0.000 0.000 0.278 116 V C 0.107 176.286 176.094 0.142 0.000 1.021 116 V CA -0.460 61.903 62.300 0.105 0.000 0.838 116 V CB 0.875 32.755 31.823 0.094 0.000 0.999 116 V HN 0.948 nan 8.190 nan 0.000 0.447 117 S N 3.266 119.059 115.700 0.156 0.000 2.587 117 S HA 0.694 5.164 4.470 -0.000 0.000 0.269 117 S C 0.553 175.226 174.600 0.121 0.000 1.154 117 S CA 0.309 58.609 58.200 0.167 0.000 0.824 117 S CB 1.935 65.324 63.200 0.315 0.000 1.118 117 S HN 0.927 nan 8.310 nan 0.000 0.462 118 A N 1.565 124.421 122.820 0.060 0.000 2.132 118 A HA 0.687 5.007 4.320 -0.000 0.000 0.213 118 A C 1.241 178.827 177.584 0.004 0.000 1.154 118 A CA 0.854 52.908 52.037 0.028 0.000 0.753 118 A CB -0.987 18.013 19.000 0.001 0.000 0.826 118 A HN 1.519 nan 8.150 nan 0.000 0.469 119 A N 0.320 123.108 122.820 -0.053 0.000 2.547 119 A HA 0.380 4.700 4.320 -0.000 0.000 0.233 119 A C 0.145 177.710 177.584 -0.032 0.000 1.067 119 A CA 0.240 52.146 52.037 -0.218 0.000 0.763 119 A CB 0.042 18.576 19.000 -0.777 0.000 1.007 119 A HN 0.284 nan 8.150 nan 0.000 0.506 120 K N 0.781 121.148 120.400 -0.055 0.000 2.118 120 K HA 0.454 4.773 4.320 -0.000 0.000 0.267 120 K C 0.119 176.860 176.600 0.236 0.000 0.991 120 K CA -0.044 56.295 56.287 0.086 0.000 0.916 120 K CB 0.970 33.492 32.500 0.037 0.000 1.041 120 K HN 0.640 nan 8.250 nan 0.000 0.455 121 T N 2.363 117.070 114.554 0.255 0.000 2.902 121 T HA 0.190 4.540 4.350 -0.000 0.000 0.301 121 T C -0.342 174.516 174.700 0.264 0.000 1.012 121 T CA 0.211 62.493 62.100 0.303 0.000 1.151 121 T CB 0.051 69.029 68.868 0.183 0.000 0.946 121 T HN 0.457 nan 8.240 nan 0.000 0.542 122 T N 6.055 120.816 114.554 0.345 0.000 2.991 122 T HA 0.425 4.775 4.350 -0.000 0.000 0.303 122 T C -2.770 172.087 174.700 0.262 0.000 1.015 122 T CA -1.274 60.976 62.100 0.251 0.000 1.007 122 T CB 1.922 70.905 68.868 0.192 0.000 1.034 122 T HN 0.199 nan 8.240 nan 0.000 0.446 123 P HA 0.292 nan 4.420 nan 0.000 0.275 123 P C -2.466 174.867 177.300 0.055 0.000 1.228 123 P CA -1.414 61.771 63.100 0.141 0.000 0.786 123 P CB -0.046 31.719 31.700 0.107 0.000 0.927 124 P HA 0.149 nan 4.420 nan 0.000 0.281 124 P C -0.869 176.373 177.300 -0.098 0.000 1.249 124 P CA -0.221 62.853 63.100 -0.043 0.000 0.810 124 P CB 0.856 32.401 31.700 -0.259 0.000 1.008 125 S N 0.790 116.409 115.700 -0.134 0.000 2.429 125 S HA 0.327 4.797 4.470 -0.000 0.000 0.302 125 S C -0.004 174.253 174.600 -0.572 0.000 1.115 125 S CA -0.596 57.399 58.200 -0.342 0.000 1.095 125 S CB 0.609 63.608 63.200 -0.336 0.000 0.987 125 S HN 0.189 nan 8.310 nan 0.000 0.474 126 V N 5.086 124.682 119.914 -0.530 0.000 2.364 126 V HA 0.377 4.497 4.120 -0.000 0.000 0.272 126 V C -1.171 174.655 176.094 -0.446 0.000 1.036 126 V CA -0.549 61.505 62.300 -0.410 0.000 0.880 126 V CB -0.032 31.656 31.823 -0.225 0.000 0.991 126 V HN 0.739 nan 8.190 nan 0.000 0.460 127 Y N 5.540 125.856 120.300 0.027 0.000 2.364 127 Y HA 0.556 5.106 4.550 -0.000 0.000 0.340 127 Y C -2.300 173.634 175.900 0.057 0.000 0.975 127 Y CA -3.332 54.792 58.100 0.041 0.000 1.089 127 Y CB 1.507 39.994 38.460 0.045 0.000 1.192 127 Y HN 0.461 nan 8.280 nan 0.000 0.454 128 P HA 0.254 nan 4.420 nan 0.000 0.275 128 P C -0.842 176.564 177.300 0.177 0.000 1.228 128 P CA -0.188 63.023 63.100 0.185 0.000 0.786 128 P CB 0.800 32.603 31.700 0.172 0.000 0.927 129 L N 1.837 123.161 121.223 0.168 0.000 2.384 129 L HA 0.634 4.974 4.340 -0.000 0.000 0.261 129 L C -0.039 176.883 176.870 0.088 0.000 1.024 129 L CA -0.512 54.403 54.840 0.125 0.000 0.899 129 L CB 0.963 43.098 42.059 0.126 0.000 1.243 129 L HN 0.373 nan 8.230 nan 0.000 0.449 130 A N 3.641 126.520 122.820 0.099 0.000 2.356 130 A HA 0.884 5.204 4.320 -0.000 0.000 0.323 130 A C -2.587 175.056 177.584 0.098 0.000 1.119 130 A CA -1.708 50.391 52.037 0.103 0.000 0.790 130 A CB 0.955 20.097 19.000 0.237 0.000 1.273 130 A HN 0.366 nan 8.150 nan 0.000 0.452 131 P HA 0.107 nan 4.420 nan 0.000 0.260 131 P C 1.066 178.438 177.300 0.119 0.000 1.207 131 P CA 0.679 63.837 63.100 0.098 0.000 0.780 131 P CB 0.609 32.383 31.700 0.124 0.000 0.789 132 G N 1.931 110.778 108.800 0.079 0.000 2.509 132 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.218 132 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.218 132 G C 0.629 175.566 174.900 0.062 0.000 1.124 132 G CA 0.491 45.632 45.100 0.068 0.000 0.776 132 G HN 0.481 nan 8.290 nan 0.000 0.547 133 S N -1.740 113.998 115.700 0.064 0.000 4.344 133 S HA 0.743 5.212 4.470 -0.000 0.000 0.236 133 S C -0.310 174.329 174.600 0.065 0.000 1.105 133 S CA 0.212 58.444 58.200 0.054 0.000 1.634 133 S CB 1.285 64.508 63.200 0.038 0.000 1.220 133 S HN 1.113 nan 8.310 nan 0.000 0.740 134 A N -0.060 122.791 122.820 0.051 0.000 1.833 134 A HA 0.574 4.894 4.320 -0.000 0.000 0.235 134 A C 0.273 177.879 177.584 0.037 0.000 2.559 134 A CA 0.279 52.348 52.037 0.053 0.000 2.095 134 A CB -1.018 18.019 19.000 0.062 0.000 0.424 134 A HN 0.886 nan 8.150 nan 0.000 0.957 135 A N 0.132 122.970 122.820 0.030 0.000 1.970 135 A HA 0.358 4.678 4.320 -0.000 0.000 0.216 135 A C 1.103 178.699 177.584 0.020 0.000 1.170 135 A CA 1.797 53.847 52.037 0.022 0.000 0.645 135 A CB 0.069 19.080 19.000 0.019 0.000 0.816 135 A HN 1.252 nan 8.150 nan 0.000 0.447 136 Q N 0.290 120.103 119.800 0.022 0.000 3.885 136 Q HA 0.082 4.422 4.340 -0.000 0.000 0.182 136 Q C -1.282 174.731 176.000 0.021 0.000 0.737 136 Q CA -0.033 55.782 55.803 0.020 0.000 0.885 136 Q CB -0.032 28.715 28.738 0.015 0.000 1.563 136 Q HN 0.411 nan 8.270 nan 0.000 0.399 137 T N -0.326 114.245 114.554 0.028 0.000 2.889 137 T HA 0.407 4.757 4.350 -0.000 0.000 0.291 137 T C 0.666 175.381 174.700 0.025 0.000 0.995 137 T CA -0.658 61.459 62.100 0.029 0.000 1.092 137 T CB 0.955 69.850 68.868 0.045 0.000 0.954 137 T HN 0.501 nan 8.240 nan 0.000 0.506 138 N N 1.456 120.167 118.700 0.018 0.000 2.460 138 N HA 0.050 4.790 4.740 -0.000 0.000 0.296 138 N C 1.248 176.768 175.510 0.017 0.000 1.319 138 N CA -0.384 52.675 53.050 0.014 0.000 0.945 138 N CB -0.172 38.320 38.487 0.007 0.000 1.096 138 N HN 0.678 nan 8.380 nan 0.000 0.538 139 S N -1.730 113.977 115.700 0.011 0.000 2.660 139 S HA 0.122 4.592 4.470 -0.000 0.000 0.223 139 S C 0.321 174.924 174.600 0.005 0.000 0.963 139 S CA 0.018 58.226 58.200 0.012 0.000 0.932 139 S CB -0.425 62.780 63.200 0.007 0.000 0.775 139 S HN 0.406 nan 8.310 nan 0.000 0.531 140 M N 1.578 121.177 119.600 -0.002 0.000 2.393 140 M HA 0.537 5.017 4.480 -0.000 0.000 0.299 140 M C -1.389 174.891 176.300 -0.033 0.000 1.103 140 M CA -0.620 54.665 55.300 -0.025 0.000 0.910 140 M CB 2.075 34.655 32.600 -0.034 0.000 1.659 140 M HN -0.080 nan 8.290 nan 0.000 0.445 141 V N 1.719 121.591 119.914 -0.070 0.000 2.656 141 V HA 0.627 4.747 4.120 -0.000 0.000 0.307 141 V C -0.228 175.741 176.094 -0.209 0.000 1.051 141 V CA -0.532 61.701 62.300 -0.111 0.000 0.893 141 V CB 2.489 34.254 31.823 -0.097 0.000 0.999 141 V HN 0.898 nan 8.190 nan 0.000 0.426 142 T N 6.167 120.603 114.554 -0.196 0.000 2.771 142 T HA 0.735 5.085 4.350 -0.000 0.000 0.281 142 T C -0.415 174.121 174.700 -0.275 0.000 0.982 142 T CA -0.209 61.758 62.100 -0.220 0.000 0.978 142 T CB 0.780 69.581 68.868 -0.111 0.000 0.930 142 T HN 0.346 nan 8.240 nan 0.000 0.447 143 L N 1.741 122.746 121.223 -0.363 0.000 2.279 143 L HA 0.983 5.323 4.340 -0.000 0.000 0.262 143 L C 0.622 177.379 176.870 -0.188 0.000 1.019 143 L CA -0.941 53.703 54.840 -0.326 0.000 0.823 143 L CB 2.197 43.952 42.059 -0.506 0.000 1.358 143 L HN 0.822 nan 8.230 nan 0.000 0.432 144 G N -0.916 107.918 108.800 0.057 0.000 2.550 144 G HA2 0.537 4.497 3.960 -0.000 0.000 0.293 144 G HA3 0.537 4.497 3.960 -0.000 0.000 0.293 144 G C -2.313 172.844 174.900 0.430 0.000 1.402 144 G CA -0.336 44.945 45.100 0.302 0.000 0.784 144 G HN 0.577 nan 8.290 nan 0.000 0.482 145 c N -0.227 118.607 118.600 0.391 0.000 2.481 145 c HA 0.647 5.217 4.570 -0.000 0.000 0.324 145 c C -0.466 173.726 174.090 0.171 0.000 1.170 145 c CA -0.590 55.864 56.329 0.209 0.000 1.361 145 c CB 0.592 43.115 42.510 0.022 0.000 1.977 145 c HN 0.795 nan 8.230 nan 0.000 0.459 146 L N 5.026 126.349 121.223 0.166 0.000 2.276 146 L HA 0.709 5.049 4.340 -0.000 0.000 0.286 146 L C -0.539 176.398 176.870 0.112 0.000 1.061 146 L CA 0.311 55.256 54.840 0.175 0.000 0.807 146 L CB 1.176 43.377 42.059 0.237 0.000 1.177 146 L HN 0.501 nan 8.230 nan 0.000 0.429 147 V N 6.189 126.163 119.914 0.101 0.000 2.305 147 V HA 0.428 4.547 4.120 -0.000 0.000 0.275 147 V C -0.125 176.074 176.094 0.175 0.000 1.020 147 V CA -0.675 61.647 62.300 0.036 0.000 0.811 147 V CB 0.663 32.459 31.823 -0.046 0.000 1.031 147 V HN 0.857 nan 8.190 nan 0.000 0.439 148 K N 2.158 122.655 120.400 0.161 0.000 2.352 148 K HA 0.840 5.160 4.320 -0.000 0.000 0.240 148 K C 0.496 177.224 176.600 0.214 0.000 1.017 148 K CA -0.256 56.169 56.287 0.230 0.000 0.851 148 K CB 2.056 34.678 32.500 0.203 0.000 1.261 148 K HN 0.871 nan 8.250 nan 0.000 0.451 149 G N 1.457 110.350 108.800 0.155 0.000 2.359 149 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.298 149 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.298 149 G C -0.807 174.181 174.900 0.147 0.000 1.030 149 G CA 0.982 46.139 45.100 0.096 0.000 1.149 149 G HN 0.764 nan 8.290 nan 0.000 0.512 150 Y N -1.868 118.467 120.300 0.058 0.000 2.602 150 Y HA 0.894 5.444 4.550 -0.000 0.000 0.342 150 Y C -0.659 175.384 175.900 0.238 0.000 1.029 150 Y CA -3.168 54.939 58.100 0.011 0.000 1.080 150 Y CB 1.549 39.850 38.460 -0.264 0.000 1.284 150 Y HN 0.563 nan 8.280 nan 0.000 0.485 151 F N 2.636 122.695 119.950 0.181 0.000 2.690 151 F HA 0.603 5.130 4.527 -0.000 0.000 0.311 151 F C -3.042 173.012 175.800 0.423 0.000 1.111 151 F CA -1.750 56.409 58.000 0.265 0.000 1.003 151 F CB 2.242 41.311 39.000 0.115 0.000 1.283 151 F HN 0.479 nan 8.300 nan 0.000 0.442 152 P HA 0.271 nan 4.420 nan 0.000 0.321 152 P C -0.950 176.323 177.300 -0.046 0.000 1.304 152 P CA -0.201 62.400 63.100 -0.832 0.000 0.759 152 P CB 1.252 32.376 31.700 -0.961 0.000 1.385 153 E N 0.038 120.098 120.200 -0.233 0.000 2.369 153 E HA 0.260 4.610 4.350 -0.000 0.000 0.255 153 E C -1.733 174.845 176.600 -0.037 0.000 1.172 153 E CA -1.210 55.105 56.400 -0.143 0.000 0.932 153 E CB -0.149 29.296 29.700 -0.424 0.000 1.040 153 E HN 0.424 nan 8.360 nan 0.000 0.454 154 P HA 0.371 nan 4.420 nan 0.000 0.310 154 P C -0.769 176.587 177.300 0.093 0.000 1.309 154 P CA -0.488 62.623 63.100 0.019 0.000 0.769 154 P CB 1.288 32.977 31.700 -0.018 0.000 1.327 155 V N -1.529 118.384 119.914 -0.003 0.000 3.087 155 V HA 0.435 4.555 4.120 -0.000 0.000 0.306 155 V C -0.602 175.440 176.094 -0.086 0.000 1.187 155 V CA -0.301 61.933 62.300 -0.110 0.000 0.999 155 V CB 2.508 34.079 31.823 -0.419 0.000 1.049 155 V HN 0.613 nan 8.190 nan 0.000 0.431 156 T N 2.954 117.449 114.554 -0.100 0.000 2.841 156 T HA 0.738 5.088 4.350 -0.000 0.000 0.283 156 T C -1.080 173.550 174.700 -0.116 0.000 1.000 156 T CA -0.301 61.750 62.100 -0.082 0.000 0.977 156 T CB 1.638 70.468 68.868 -0.063 0.000 0.979 156 T HN 0.415 nan 8.240 nan 0.000 0.446 157 V N 2.990 122.840 119.914 -0.106 0.000 2.823 157 V HA 0.856 4.975 4.120 -0.000 0.000 0.312 157 V C -0.250 175.745 176.094 -0.166 0.000 1.072 157 V CA -0.561 61.635 62.300 -0.173 0.000 0.937 157 V CB 2.499 34.237 31.823 -0.142 0.000 1.013 157 V HN 1.041 nan 8.190 nan 0.000 0.430 158 T N 1.477 115.844 114.554 -0.311 0.000 2.802 158 T HA 0.486 4.836 4.350 -0.000 0.000 0.311 158 T C -1.960 172.491 174.700 -0.416 0.000 1.405 158 T CA -0.621 61.358 62.100 -0.202 0.000 1.016 158 T CB 1.543 70.358 68.868 -0.089 0.000 1.352 158 T HN 0.540 nan 8.240 nan 0.000 0.498 159 W N 1.673 122.959 121.300 -0.023 0.000 2.656 159 W HA 0.524 5.184 4.660 -0.000 0.000 0.327 159 W C 0.456 176.969 176.519 -0.010 0.000 1.041 159 W CA -0.505 56.829 57.345 -0.018 0.000 1.229 159 W CB 0.619 30.061 29.460 -0.030 0.000 1.397 159 W HN 0.698 nan 8.180 nan 0.000 0.479 160 N N 1.522 120.336 118.700 0.189 0.000 2.693 160 N HA -0.250 4.490 4.740 -0.000 0.000 0.249 160 N C 0.085 175.637 175.510 0.070 0.000 1.119 160 N CA 1.825 54.948 53.050 0.122 0.000 0.717 160 N CB -1.612 36.959 38.487 0.139 0.000 1.071 160 N HN 0.538 nan 8.380 nan 0.000 0.555 161 S N -3.008 112.715 115.700 0.038 0.000 3.749 161 S HA -0.080 4.390 4.470 -0.000 0.000 0.348 161 S C 1.337 175.954 174.600 0.029 0.000 1.045 161 S CA 1.636 59.844 58.200 0.014 0.000 1.051 161 S CB -1.565 61.639 63.200 0.008 0.000 0.898 161 S HN 1.486 nan 8.310 nan 0.000 0.472 162 G N -0.510 108.321 108.800 0.051 0.000 2.313 162 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.215 162 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.215 162 G C 0.995 175.928 174.900 0.055 0.000 1.023 162 G CA 0.567 45.697 45.100 0.049 0.000 0.626 162 G HN 0.900 nan 8.290 nan 0.000 0.503 163 S N 0.009 115.744 115.700 0.058 0.000 2.372 163 S HA -0.057 4.413 4.470 -0.000 0.000 0.227 163 S C 1.049 175.680 174.600 0.051 0.000 1.044 163 S CA 1.444 59.675 58.200 0.051 0.000 1.050 163 S CB -0.132 63.102 63.200 0.057 0.000 0.901 163 S HN 0.376 nan 8.310 nan 0.000 0.447 164 L N 2.428 123.701 121.223 0.083 0.000 2.389 164 L HA 0.249 4.589 4.340 -0.000 0.000 0.265 164 L C 1.336 178.235 176.870 0.049 0.000 1.167 164 L CA -0.109 54.763 54.840 0.052 0.000 1.045 164 L CB 0.069 42.167 42.059 0.065 0.000 1.351 164 L HN 0.254 nan 8.230 nan 0.000 0.419 165 S N -1.134 114.575 115.700 0.016 0.000 2.387 165 S HA 0.106 4.576 4.470 -0.000 0.000 0.221 165 S C 1.129 175.705 174.600 -0.039 0.000 1.041 165 S CA 0.037 58.242 58.200 0.009 0.000 0.959 165 S CB -0.001 63.203 63.200 0.007 0.000 0.843 165 S HN 0.432 nan 8.310 nan 0.000 0.488 166 S N 0.372 116.035 115.700 -0.061 0.000 2.601 166 S HA 0.517 4.987 4.470 -0.000 0.000 0.271 166 S C 0.894 175.399 174.600 -0.158 0.000 1.305 166 S CA 0.307 58.451 58.200 -0.093 0.000 1.022 166 S CB 0.386 63.544 63.200 -0.071 0.000 0.940 166 S HN 1.478 nan 8.310 nan 0.000 0.525 167 G N 1.583 110.259 108.800 -0.206 0.000 2.225 167 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.264 167 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.264 167 G C -0.323 174.313 174.900 -0.441 0.000 1.060 167 G CA 0.128 45.045 45.100 -0.305 0.000 0.833 167 G HN 0.824 nan 8.290 nan 0.000 0.498 168 V N 1.466 121.116 119.914 -0.439 0.000 2.540 168 V HA 0.637 4.757 4.120 -0.000 0.000 0.302 168 V C -0.463 175.382 176.094 -0.416 0.000 1.035 168 V CA -1.110 60.952 62.300 -0.397 0.000 0.873 168 V CB 1.967 33.694 31.823 -0.160 0.000 0.992 168 V HN 0.384 nan 8.190 nan 0.000 0.428 169 H N 2.104 121.079 119.070 -0.158 0.000 2.860 169 H HA 0.442 4.997 4.556 -0.000 0.000 0.312 169 H C -0.516 174.587 175.328 -0.374 0.000 0.995 169 H CA -0.491 55.351 56.048 -0.344 0.000 1.311 169 H CB 1.801 31.272 29.762 -0.485 0.000 1.478 169 H HN 0.523 nan 8.280 nan 0.000 0.508 170 T N 5.214 119.663 114.554 -0.175 0.000 2.801 170 T HA 0.275 4.625 4.350 -0.000 0.000 0.306 170 T C 0.370 174.982 174.700 -0.148 0.000 1.020 170 T CA -0.553 61.516 62.100 -0.053 0.000 0.948 170 T CB -0.170 68.728 68.868 0.049 0.000 0.962 170 T HN 0.168 nan 8.240 nan 0.000 0.465 171 F N 3.674 123.692 119.950 0.113 0.000 2.471 171 F HA 0.328 4.854 4.527 -0.000 0.000 0.353 171 F C -1.634 174.214 175.800 0.081 0.000 1.113 171 F CA -2.304 55.745 58.000 0.083 0.000 1.262 171 F CB -0.197 38.849 39.000 0.076 0.000 1.146 171 F HN 0.319 nan 8.300 nan 0.000 0.578 172 P HA 0.108 nan 4.420 nan 0.000 0.266 172 P C -0.883 176.527 177.300 0.183 0.000 1.195 172 P CA -0.200 62.995 63.100 0.158 0.000 0.768 172 P CB 0.489 32.264 31.700 0.126 0.000 0.838 173 A N 3.237 126.153 122.820 0.159 0.000 2.440 173 A HA 0.322 4.642 4.320 -0.000 0.000 0.251 173 A C -0.057 177.666 177.584 0.232 0.000 1.089 173 A CA -0.098 52.060 52.037 0.201 0.000 0.779 173 A CB -0.060 19.044 19.000 0.173 0.000 1.022 173 A HN 0.388 nan 8.150 nan 0.000 0.492 174 V N 3.763 123.811 119.914 0.224 0.000 2.483 174 V HA 0.343 4.463 4.120 -0.000 0.000 0.295 174 V C -0.025 176.159 176.094 0.150 0.000 1.035 174 V CA -0.550 61.856 62.300 0.176 0.000 0.896 174 V CB 1.348 33.230 31.823 0.099 0.000 0.986 174 V HN 0.835 nan 8.190 nan 0.000 0.447 175 L N 4.154 125.416 121.223 0.066 0.000 2.334 175 L HA 0.595 4.935 4.340 -0.000 0.000 0.277 175 L C -0.265 176.519 176.870 -0.142 0.000 1.075 175 L CA 0.572 55.284 54.840 -0.213 0.000 0.804 175 L CB 1.243 43.108 42.059 -0.324 0.000 1.174 175 L HN 0.833 nan 8.230 nan 0.000 0.438 176 Q N 3.057 122.744 119.800 -0.189 0.000 2.418 176 Q HA 0.274 4.614 4.340 -0.000 0.000 0.240 176 Q C -1.068 174.846 176.000 -0.144 0.000 0.859 176 Q CA -0.284 55.446 55.803 -0.122 0.000 0.916 176 Q CB 1.324 30.020 28.738 -0.071 0.000 1.448 176 Q HN 0.784 nan 8.270 nan 0.000 0.439 177 S N 3.996 119.615 115.700 -0.135 0.000 3.527 177 S HA -0.138 4.332 4.470 -0.000 0.000 0.409 177 S C -0.206 174.270 174.600 -0.206 0.000 0.900 177 S CA 1.113 59.229 58.200 -0.139 0.000 1.320 177 S CB -0.994 62.145 63.200 -0.101 0.000 0.915 177 S HN 0.992 nan 8.310 nan 0.000 0.575 178 D N -0.547 119.689 120.400 -0.273 0.000 2.860 178 D HA -0.212 4.428 4.640 -0.000 0.000 0.229 178 D C -0.191 175.844 176.300 -0.442 0.000 1.169 178 D CA 1.487 55.224 54.000 -0.438 0.000 0.737 178 D CB -0.714 39.791 40.800 -0.493 0.000 1.080 178 D HN 0.684 nan 8.370 nan 0.000 0.424 179 L N 0.259 121.279 121.223 -0.339 0.000 2.470 179 L HA 0.312 4.651 4.340 -0.000 0.000 0.268 179 L C -0.248 176.415 176.870 -0.346 0.000 0.964 179 L CA -0.912 53.776 54.840 -0.253 0.000 0.839 179 L CB 1.492 43.469 42.059 -0.135 0.000 1.276 179 L HN -0.205 nan 8.230 nan 0.000 0.403 180 Y N 1.183 121.287 120.300 -0.327 0.000 2.307 180 Y HA 0.506 5.056 4.550 -0.000 0.000 0.324 180 Y C 0.620 176.275 175.900 -0.407 0.000 1.238 180 Y CA -0.098 57.712 58.100 -0.483 0.000 1.280 180 Y CB 1.738 39.672 38.460 -0.876 0.000 1.248 180 Y HN 0.378 nan 8.280 nan 0.000 0.508 181 T N 4.514 119.117 114.554 0.083 0.000 2.952 181 T HA 0.622 4.972 4.350 -0.000 0.000 0.305 181 T C -1.430 173.427 174.700 0.262 0.000 1.064 181 T CA -0.770 61.453 62.100 0.205 0.000 1.008 181 T CB 1.185 70.130 68.868 0.128 0.000 1.078 181 T HN 0.630 nan 8.240 nan 0.000 0.459 182 L N 0.597 121.999 121.223 0.298 0.000 2.469 182 L HA 0.918 5.257 4.340 -0.000 0.000 0.256 182 L C -1.463 175.539 176.870 0.220 0.000 1.006 182 L CA -0.526 54.468 54.840 0.256 0.000 0.832 182 L CB 2.233 44.459 42.059 0.279 0.000 1.421 182 L HN 0.672 nan 8.230 nan 0.000 0.410 183 S N 0.798 116.655 115.700 0.263 0.000 2.671 183 S HA 0.779 5.249 4.470 -0.000 0.000 0.299 183 S C -1.165 173.678 174.600 0.406 0.000 1.116 183 S CA -0.601 57.771 58.200 0.286 0.000 0.912 183 S CB 1.860 65.195 63.200 0.224 0.000 1.130 183 S HN 0.668 nan 8.310 nan 0.000 0.501 184 S N 1.344 117.286 115.700 0.403 0.000 2.603 184 S HA 0.599 5.069 4.470 -0.000 0.000 0.274 184 S C -1.013 173.870 174.600 0.473 0.000 1.168 184 S CA -0.602 57.858 58.200 0.433 0.000 0.963 184 S CB 0.786 64.228 63.200 0.403 0.000 1.078 184 S HN 0.834 nan 8.310 nan 0.000 0.477 185 S N 2.901 118.797 115.700 0.326 0.000 2.549 185 S HA 0.864 5.334 4.470 -0.000 0.000 0.297 185 S C -0.684 173.771 174.600 -0.241 0.000 1.115 185 S CA -0.739 57.525 58.200 0.107 0.000 1.059 185 S CB 1.683 65.006 63.200 0.204 0.000 1.046 185 S HN 1.073 nan 8.310 nan 0.000 0.506 186 V N 1.917 121.488 119.914 -0.572 0.000 2.623 186 V HA 0.682 4.802 4.120 -0.000 0.000 0.304 186 V C -1.069 174.695 176.094 -0.550 0.000 1.054 186 V CA -0.097 61.717 62.300 -0.810 0.000 0.882 186 V CB 2.057 32.896 31.823 -1.641 0.000 1.002 186 V HN 1.118 nan 8.190 nan 0.000 0.424 187 T N 6.679 120.989 114.554 -0.407 0.000 2.786 187 T HA 0.678 5.028 4.350 -0.000 0.000 0.283 187 T C -0.440 174.113 174.700 -0.244 0.000 0.992 187 T CA -0.253 61.674 62.100 -0.288 0.000 0.954 187 T CB 1.239 69.992 68.868 -0.192 0.000 0.934 187 T HN 1.098 nan 8.240 nan 0.000 0.440 188 V N 1.649 121.431 119.914 -0.220 0.000 3.126 188 V HA 0.799 4.919 4.120 -0.000 0.000 0.314 188 V C -3.083 172.964 176.094 -0.079 0.000 1.138 188 V CA -3.503 58.711 62.300 -0.144 0.000 1.034 188 V CB 1.590 33.330 31.823 -0.138 0.000 1.075 188 V HN 0.423 nan 8.190 nan 0.000 0.442 189 P HA 0.122 nan 4.420 nan 0.000 0.262 189 P C 0.986 178.311 177.300 0.042 0.000 1.199 189 P CA 0.607 63.707 63.100 0.001 0.000 0.763 189 P CB 0.939 32.644 31.700 0.008 0.000 0.790 190 S N 3.060 118.789 115.700 0.047 0.000 2.441 190 S HA -0.183 4.287 4.470 -0.000 0.000 0.242 190 S C 1.827 176.502 174.600 0.126 0.000 1.018 190 S CA 2.083 60.343 58.200 0.101 0.000 0.988 190 S CB -0.595 62.650 63.200 0.075 0.000 0.778 190 S HN 0.579 nan 8.310 nan 0.000 0.498 191 S N 0.302 116.051 115.700 0.082 0.000 2.414 191 S HA -0.056 4.414 4.470 -0.000 0.000 0.227 191 S C 1.539 176.188 174.600 0.082 0.000 1.022 191 S CA 1.127 59.367 58.200 0.067 0.000 0.958 191 S CB -1.129 62.095 63.200 0.041 0.000 0.797 191 S HN 0.679 nan 8.310 nan 0.000 0.493 192 T N -2.202 112.414 114.554 0.104 0.000 3.467 192 T HA 0.418 4.768 4.350 -0.000 0.000 0.232 192 T C -0.746 174.100 174.700 0.243 0.000 0.876 192 T CA -0.699 61.474 62.100 0.120 0.000 0.939 192 T CB -1.344 67.578 68.868 0.089 0.000 1.165 192 T HN 0.602 nan 8.240 nan 0.000 0.615 193 W N 1.074 122.373 121.300 -0.002 0.000 4.198 193 W HA 0.340 5.000 4.660 0.000 0.000 0.255 193 W C -2.847 173.674 176.519 0.004 0.000 1.304 193 W CA -1.519 55.828 57.345 0.002 0.000 1.276 193 W CB 0.627 30.084 29.460 -0.004 0.000 1.190 193 W HN -0.030 nan 8.180 nan 0.000 0.554 194 P HA -0.113 nan 4.420 nan 0.000 0.239 194 P C 1.715 178.761 177.300 -0.424 0.000 1.184 194 P CA 1.744 64.159 63.100 -1.141 0.000 0.760 194 P CB 0.281 31.415 31.700 -0.943 0.000 0.884 195 S N -0.367 115.217 115.700 -0.193 0.000 2.393 195 S HA -0.198 4.272 4.470 -0.000 0.000 0.235 195 S C 1.019 175.604 174.600 -0.025 0.000 1.061 195 S CA 1.370 59.528 58.200 -0.071 0.000 1.129 195 S CB -0.444 62.751 63.200 -0.008 0.000 1.011 195 S HN 0.091 nan 8.310 nan 0.000 0.436 196 E N 0.819 121.048 120.200 0.048 0.000 2.227 196 E HA 0.388 4.738 4.350 -0.000 0.000 0.268 196 E C -0.618 176.074 176.600 0.153 0.000 0.990 196 E CA -0.239 56.216 56.400 0.092 0.000 0.856 196 E CB 1.364 31.133 29.700 0.115 0.000 1.159 196 E HN 0.238 nan 8.360 nan 0.000 0.401 197 T N 1.047 115.684 114.554 0.139 0.000 2.780 197 T HA 0.325 4.674 4.350 -0.000 0.000 0.294 197 T C -0.177 174.667 174.700 0.240 0.000 0.949 197 T CA -0.424 61.786 62.100 0.183 0.000 1.074 197 T CB 0.532 69.470 68.868 0.117 0.000 0.910 197 T HN 0.061 nan 8.240 nan 0.000 0.501 198 V N 4.490 124.607 119.914 0.339 0.000 2.384 198 V HA 0.543 4.663 4.120 -0.000 0.000 0.287 198 V C 0.226 176.522 176.094 0.337 0.000 1.020 198 V CA -0.609 61.878 62.300 0.311 0.000 0.850 198 V CB 1.654 33.604 31.823 0.212 0.000 0.987 198 V HN 0.940 nan 8.190 nan 0.000 0.436 199 T N 3.617 118.362 114.554 0.318 0.000 2.893 199 T HA 0.413 4.763 4.350 -0.000 0.000 0.293 199 T C -0.401 174.313 174.700 0.022 0.000 1.027 199 T CA -0.444 61.767 62.100 0.184 0.000 0.988 199 T CB 1.459 70.380 68.868 0.087 0.000 1.043 199 T HN 0.961 nan 8.240 nan 0.000 0.461 200 c N 3.056 121.447 118.600 -0.348 0.000 2.319 200 c HA 0.828 5.398 4.570 -0.000 0.000 0.335 200 c C -0.278 173.524 174.090 -0.481 0.000 1.274 200 c CA -1.169 54.593 56.329 -0.945 0.000 1.806 200 c CB -0.873 40.727 42.510 -1.517 0.000 2.329 200 c HN 0.916 nan 8.230 nan 0.000 0.524 201 N N 2.834 121.281 118.700 -0.422 0.000 2.518 201 N HA 0.546 5.286 4.740 -0.000 0.000 0.254 201 N C -0.849 174.515 175.510 -0.243 0.000 0.979 201 N CA -0.571 52.330 53.050 -0.249 0.000 0.930 201 N CB 1.482 39.875 38.487 -0.158 0.000 1.152 201 N HN 0.602 nan 8.380 nan 0.000 0.505 202 V N 0.584 120.368 119.914 -0.216 0.000 2.644 202 V HA 0.867 4.987 4.120 -0.000 0.000 0.295 202 V C 0.256 176.268 176.094 -0.137 0.000 1.053 202 V CA -0.742 61.442 62.300 -0.193 0.000 0.987 202 V CB 1.148 32.846 31.823 -0.208 0.000 1.006 202 V HN 0.866 nan 8.190 nan 0.000 0.472 203 A N 2.324 125.073 122.820 -0.118 0.000 2.486 203 A HA 0.701 5.021 4.320 -0.000 0.000 0.300 203 A C -0.843 176.722 177.584 -0.033 0.000 1.048 203 A CA -0.486 51.508 52.037 -0.070 0.000 0.696 203 A CB 1.315 20.275 19.000 -0.066 0.000 1.278 203 A HN 1.013 nan 8.150 nan 0.000 0.405 204 H N 3.790 122.783 119.070 -0.130 0.000 2.607 204 H HA 0.274 4.829 4.556 -0.000 0.000 0.248 204 H C -2.362 172.925 175.328 -0.069 0.000 1.355 204 H CA -1.704 54.268 56.048 -0.127 0.000 1.524 204 H CB 1.485 31.157 29.762 -0.150 0.000 1.563 204 H HN 0.365 nan 8.280 nan 0.000 0.509 205 P HA -0.247 nan 4.420 nan 0.000 0.219 205 P C 1.425 178.546 177.300 -0.298 0.000 1.153 205 P CA 2.378 65.354 63.100 -0.207 0.000 0.865 205 P CB 0.181 31.799 31.700 -0.138 0.000 0.788 206 A N -0.590 121.912 122.820 -0.530 0.000 1.972 206 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 206 A C 2.041 179.446 177.584 -0.299 0.000 1.169 206 A CA 2.117 53.905 52.037 -0.416 0.000 0.635 206 A CB -1.146 17.600 19.000 -0.423 0.000 0.810 206 A HN 0.370 nan 8.150 nan 0.000 0.446 207 S N -2.348 113.133 115.700 -0.364 0.000 2.602 207 S HA 0.310 4.780 4.470 -0.000 0.000 0.240 207 S C 0.518 175.094 174.600 -0.040 0.000 0.992 207 S CA 0.697 58.859 58.200 -0.063 0.000 0.971 207 S CB -0.258 63.040 63.200 0.163 0.000 0.855 207 S HN 0.659 nan 8.310 nan 0.000 0.481 208 S N 0.984 116.629 115.700 -0.091 0.000 3.419 208 S HA -0.149 4.321 4.470 -0.000 0.000 0.350 208 S C 0.298 174.882 174.600 -0.026 0.000 1.128 208 S CA 1.178 59.345 58.200 -0.055 0.000 0.999 208 S CB -2.287 60.892 63.200 -0.036 0.000 0.923 208 S HN 0.793 nan 8.310 nan 0.000 0.522 209 T N 1.699 116.249 114.554 -0.007 0.000 2.856 209 T HA 0.536 4.886 4.350 -0.000 0.000 0.292 209 T C 0.053 174.746 174.700 -0.012 0.000 0.980 209 T CA -0.170 61.938 62.100 0.013 0.000 1.091 209 T CB 1.267 70.174 68.868 0.065 0.000 0.936 209 T HN 0.287 nan 8.240 nan 0.000 0.503 210 K N 2.366 122.751 120.400 -0.026 0.000 2.615 210 K HA 0.599 4.919 4.320 -0.000 0.000 0.249 210 K C -1.774 174.796 176.600 -0.049 0.000 0.977 210 K CA -0.473 55.789 56.287 -0.042 0.000 0.833 210 K CB 1.249 33.727 32.500 -0.037 0.000 1.208 210 K HN 0.381 nan 8.250 nan 0.000 0.443 211 V N 2.601 122.473 119.914 -0.071 0.000 2.925 211 V HA 0.495 4.615 4.120 -0.000 0.000 0.311 211 V C -1.196 174.842 176.094 -0.094 0.000 1.104 211 V CA -0.956 61.299 62.300 -0.075 0.000 0.954 211 V CB 2.320 34.091 31.823 -0.086 0.000 1.022 211 V HN 0.748 nan 8.190 nan 0.000 0.427 212 D N 2.558 122.913 120.400 -0.075 0.000 2.505 212 D HA 0.544 5.184 4.640 -0.000 0.000 0.249 212 D C -0.813 175.451 176.300 -0.059 0.000 1.082 212 D CA -0.617 53.336 54.000 -0.080 0.000 0.839 212 D CB 2.881 43.651 40.800 -0.051 0.000 1.317 212 D HN 0.374 nan 8.370 nan 0.000 0.497 213 K N 1.507 121.867 120.400 -0.067 0.000 2.545 213 K HA 0.223 4.543 4.320 -0.000 0.000 0.252 213 K C -0.657 175.959 176.600 0.027 0.000 0.948 213 K CA -0.648 55.627 56.287 -0.020 0.000 0.827 213 K CB 1.560 34.041 32.500 -0.030 0.000 1.128 213 K HN 0.139 nan 8.250 nan 0.000 0.429 214 K N 3.987 124.425 120.400 0.064 0.000 2.237 214 K HA 0.307 4.627 4.320 -0.000 0.000 0.270 214 K C -0.532 176.169 176.600 0.168 0.000 1.015 214 K CA -0.377 55.980 56.287 0.117 0.000 0.949 214 K CB 0.551 33.111 32.500 0.099 0.000 0.976 214 K HN 0.601 nan 8.250 nan 0.000 0.472 215 I N 4.258 124.980 120.570 0.253 0.000 2.306 215 I HA 0.155 4.325 4.170 -0.000 0.000 0.288 215 I C -0.555 175.795 176.117 0.389 0.000 1.036 215 I CA -0.866 60.625 61.300 0.318 0.000 1.221 215 I CB 1.433 39.645 38.000 0.354 0.000 1.385 215 I HN 0.197 nan 8.210 nan 0.000 0.472 216 V N 7.879 127.959 119.914 0.276 0.000 2.532 216 V HA 0.377 4.497 4.120 -0.000 0.000 0.295 216 V C -2.052 174.177 176.094 0.226 0.000 1.041 216 V CA -1.786 60.632 62.300 0.195 0.000 0.926 216 V CB 1.615 33.500 31.823 0.103 0.000 0.992 216 V HN 0.556 nan 8.190 nan 0.000 0.457 217 P HA 0.214 nan 4.420 nan 0.000 0.268 217 P C -0.519 176.841 177.300 0.100 0.000 1.204 217 P CA -0.151 63.023 63.100 0.124 0.000 0.768 217 P CB 0.334 31.973 31.700 -0.102 0.000 0.842 218 R N 2.583 123.157 120.500 0.124 0.000 2.347 218 R HA 0.192 4.532 4.340 -0.000 0.000 0.304 218 R C 0.292 176.624 176.300 0.052 0.000 1.072 218 R CA -0.287 55.863 56.100 0.082 0.000 0.980 218 R CB 0.411 30.761 30.300 0.083 0.000 0.986 218 R HN 0.500 nan 8.270 nan 0.000 0.448 219 D N 1.091 121.513 120.400 0.037 0.000 2.411 219 D HA 0.118 4.758 4.640 -0.000 0.000 0.251 219 D C 0.462 176.776 176.300 0.023 0.000 1.201 219 D CA -0.337 53.677 54.000 0.023 0.000 0.996 219 D CB 1.061 41.870 40.800 0.016 0.000 1.101 219 D HN 0.404 nan 8.370 nan 0.000 0.504 220 C N 0.000 119.310 119.300 0.016 0.000 2.653 220 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 220 C CA 0.000 59.027 59.018 0.015 0.000 1.963 220 C CB 0.000 27.747 27.740 0.011 0.000 2.134 220 C HN 0.000 nan 8.230 nan 0.000 0.568