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 3pnw_1_Q DATA FIRST_RESID 4 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL ScAASGFNLS SSYMHWVRQA PGKGLEWVAS DATA SEQUENCE ISSSYGSTYY ADSVKGRFTI SADTSKNTAY LQMNSLRAED TAVYYcARTV DATA SEQUENCE RGSKKPYFSG WAMDYWGQGT LVTVSSASTK GPSVFPLAPX XXXXXXXTAA DATA SEQUENCE LGcLVKDYFP EPVTVSWNSG ALTSGVHTFP AVLQSSGLYS LSSVVTVPSS DATA SEQUENCE SLGTQTYIcN VNHKPSNTKV DKKVEP 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.576 176.600 -0.040 0.000 1.382 4 E CA 0.000 56.390 56.400 -0.016 0.000 0.976 4 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 5 V N 3.814 123.661 119.914 -0.112 0.000 2.485 5 V HA 0.360 4.482 4.120 0.003 0.000 0.287 5 V C 0.294 176.160 176.094 -0.379 0.000 1.022 5 V CA 0.550 62.703 62.300 -0.244 0.000 1.067 5 V CB 0.231 31.781 31.823 -0.455 0.000 0.967 5 V HN 0.788 nan 8.190 nan 0.000 0.479 6 Q N 5.029 124.729 119.800 -0.168 0.000 2.416 6 Q HA 0.708 5.050 4.340 0.003 0.000 0.281 6 Q C -1.469 174.618 176.000 0.145 0.000 1.067 6 Q CA -0.838 54.959 55.803 -0.009 0.000 0.809 6 Q CB 3.027 31.811 28.738 0.076 0.000 1.418 6 Q HN 0.575 nan 8.270 nan 0.000 0.411 7 L N 1.635 123.044 121.223 0.311 0.000 2.372 7 L HA 0.610 4.952 4.340 0.003 0.000 0.274 7 L C -1.076 175.917 176.870 0.205 0.000 0.988 7 L CA -0.965 54.027 54.840 0.253 0.000 0.833 7 L CB 1.820 44.054 42.059 0.292 0.000 1.236 7 L HN 0.313 nan 8.230 nan 0.000 0.410 8 V N 2.892 122.887 119.914 0.134 0.000 2.378 8 V HA 0.328 4.450 4.120 0.003 0.000 0.288 8 V C -0.055 176.111 176.094 0.119 0.000 1.016 8 V CA -0.667 61.706 62.300 0.123 0.000 0.840 8 V CB 1.642 33.520 31.823 0.092 0.000 0.994 8 V HN 0.707 nan 8.190 nan 0.000 0.431 9 E N 3.375 123.663 120.200 0.148 0.000 2.248 9 E HA 0.806 5.158 4.350 0.003 0.000 0.272 9 E C -0.397 176.290 176.600 0.145 0.000 1.008 9 E CA -0.559 55.959 56.400 0.198 0.000 0.856 9 E CB 2.058 31.918 29.700 0.268 0.000 1.120 9 E HN 0.736 nan 8.360 nan 0.000 0.397 10 S N -0.768 115.018 115.700 0.144 0.000 2.643 10 S HA 0.664 5.136 4.470 0.003 0.000 0.270 10 S C 0.468 175.096 174.600 0.046 0.000 1.166 10 S CA -0.465 57.783 58.200 0.079 0.000 0.815 10 S CB 1.374 64.614 63.200 0.066 0.000 1.139 10 S HN 0.968 nan 8.310 nan 0.000 0.472 11 G N -0.725 108.078 108.800 0.006 0.000 2.157 11 G HA2 0.100 4.062 3.960 0.003 0.000 0.239 11 G HA3 0.100 4.062 3.960 0.003 0.000 0.239 11 G C 0.554 175.403 174.900 -0.085 0.000 0.982 11 G CA 0.188 45.266 45.100 -0.036 0.000 0.650 11 G HN 1.469 nan 8.290 nan 0.000 0.527 12 G N -1.031 107.730 108.800 -0.066 0.000 2.535 12 G HA2 0.945 4.907 3.960 0.003 0.000 0.303 12 G HA3 0.945 4.907 3.960 0.003 0.000 0.303 12 G C 0.542 175.403 174.900 -0.064 0.000 1.237 12 G CA 0.594 45.642 45.100 -0.086 0.000 0.986 12 G HN 1.775 nan 8.290 nan 0.000 0.494 13 G N -1.728 107.035 108.800 -0.061 0.000 2.350 13 G HA2 0.434 4.396 3.960 0.003 0.000 0.282 13 G HA3 0.434 4.396 3.960 0.003 0.000 0.282 13 G C -1.676 173.200 174.900 -0.040 0.000 1.314 13 G CA -0.400 44.670 45.100 -0.051 0.000 0.915 13 G HN 1.247 nan 8.290 nan 0.000 0.499 14 L N 0.483 121.689 121.223 -0.028 0.000 2.305 14 L HA 0.828 5.170 4.340 0.003 0.000 0.281 14 L C 0.057 176.938 176.870 0.019 0.000 1.085 14 L CA -0.549 54.294 54.840 0.005 0.000 0.813 14 L CB 1.196 43.266 42.059 0.019 0.000 1.157 14 L HN 1.032 nan 8.230 nan 0.000 0.436 15 V N 5.002 124.937 119.914 0.035 0.000 2.925 15 V HA 0.442 4.564 4.120 0.003 0.000 0.311 15 V C -0.517 175.608 176.094 0.052 0.000 1.104 15 V CA -0.765 61.549 62.300 0.022 0.000 0.954 15 V CB 2.278 34.089 31.823 -0.021 0.000 1.022 15 V HN 0.826 nan 8.190 nan 0.000 0.427 16 Q N 4.323 124.147 119.800 0.040 0.000 2.392 16 Q HA 0.262 4.604 4.340 0.003 0.000 0.262 16 Q C -2.394 173.629 176.000 0.039 0.000 1.003 16 Q CA -1.344 54.485 55.803 0.043 0.000 0.888 16 Q CB 0.676 29.430 28.738 0.027 0.000 1.260 16 Q HN 0.514 nan 8.270 nan 0.000 0.435 17 P HA 0.055 nan 4.420 nan 0.000 0.271 17 P C 0.518 177.836 177.300 0.030 0.000 1.216 17 P CA 0.657 63.782 63.100 0.043 0.000 0.771 17 P CB 0.523 32.248 31.700 0.042 0.000 0.864 18 G N 1.682 110.500 108.800 0.032 0.000 2.217 18 G HA2 -0.178 3.784 3.960 0.003 0.000 0.246 18 G HA3 -0.178 3.784 3.960 0.003 0.000 0.246 18 G C 0.666 175.572 174.900 0.011 0.000 0.990 18 G CA -0.064 45.050 45.100 0.022 0.000 0.627 18 G HN 0.876 nan 8.290 nan 0.000 0.522 19 G N -0.332 108.472 108.800 0.006 0.000 2.553 19 G HA2 0.546 4.508 3.960 0.003 0.000 0.278 19 G HA3 0.546 4.508 3.960 0.003 0.000 0.278 19 G C 0.021 174.901 174.900 -0.033 0.000 1.349 19 G CA 0.751 45.843 45.100 -0.013 0.000 1.037 19 G HN 0.977 nan 8.290 nan 0.000 0.508 20 S N -1.082 114.584 115.700 -0.057 0.000 2.513 20 S HA 0.659 5.131 4.470 0.003 0.000 0.299 20 S C -0.652 173.870 174.600 -0.129 0.000 1.087 20 S CA -0.381 57.761 58.200 -0.097 0.000 1.012 20 S CB 1.456 64.604 63.200 -0.086 0.000 1.044 20 S HN 0.426 nan 8.310 nan 0.000 0.485 21 L N 2.060 123.162 121.223 -0.201 0.000 2.388 21 L HA 0.616 4.958 4.340 0.003 0.000 0.264 21 L C -0.227 176.480 176.870 -0.272 0.000 0.998 21 L CA -0.734 53.975 54.840 -0.218 0.000 0.817 21 L CB 2.166 44.075 42.059 -0.250 0.000 1.338 21 L HN 0.463 nan 8.230 nan 0.000 0.414 22 R N 2.902 123.277 120.500 -0.208 0.000 2.288 22 R HA 0.577 4.919 4.340 0.003 0.000 0.326 22 R C -1.263 174.933 176.300 -0.172 0.000 0.959 22 R CA -0.568 55.413 56.100 -0.198 0.000 0.834 22 R CB 0.846 31.073 30.300 -0.122 0.000 1.157 22 R HN 0.567 nan 8.270 nan 0.000 0.470 23 L N 2.638 123.686 121.223 -0.293 0.000 2.350 23 L HA 0.388 4.730 4.340 0.003 0.000 0.275 23 L C 0.029 176.900 176.870 0.002 0.000 1.099 23 L CA -0.441 54.245 54.840 -0.257 0.000 0.808 23 L CB 1.726 43.389 42.059 -0.660 0.000 1.149 23 L HN 0.604 nan 8.230 nan 0.000 0.442 24 S N 0.726 116.530 115.700 0.174 0.000 2.536 24 S HA 0.434 4.906 4.470 0.003 0.000 0.298 24 S C -0.974 173.800 174.600 0.292 0.000 1.083 24 S CA -0.573 57.754 58.200 0.211 0.000 0.995 24 S CB 1.972 65.270 63.200 0.163 0.000 1.058 24 S HN 0.708 nan 8.310 nan 0.000 0.488 25 c N 3.482 122.165 118.600 0.138 0.000 2.455 25 c HA 0.772 5.344 4.570 0.003 0.000 0.321 25 c C 0.190 174.242 174.090 -0.063 0.000 1.102 25 c CA -0.538 55.821 56.329 0.051 0.000 1.413 25 c CB -1.356 41.069 42.510 -0.142 0.000 1.952 25 c HN 0.948 nan 8.230 nan 0.000 0.428 26 A N 4.841 127.650 122.820 -0.019 0.000 2.302 26 A HA 0.716 5.038 4.320 0.003 0.000 0.295 26 A C 0.424 177.993 177.584 -0.025 0.000 1.235 26 A CA 0.139 52.150 52.037 -0.043 0.000 0.876 26 A CB 0.340 19.334 19.000 -0.009 0.000 1.133 26 A HN 1.620 nan 8.150 nan 0.000 0.533 27 A N 2.907 125.670 122.820 -0.094 0.000 2.309 27 A HA 0.723 5.045 4.320 0.003 0.000 0.298 27 A C 0.321 177.816 177.584 -0.149 0.000 1.165 27 A CA -0.294 51.673 52.037 -0.115 0.000 0.821 27 A CB 0.498 19.243 19.000 -0.425 0.000 1.102 27 A HN 0.893 nan 8.150 nan 0.000 0.500 28 S N -0.140 115.541 115.700 -0.031 0.000 2.570 28 S HA 0.724 5.196 4.470 0.003 0.000 0.286 28 S C 0.795 175.437 174.600 0.069 0.000 1.099 28 S CA 0.105 58.287 58.200 -0.031 0.000 0.913 28 S CB 1.740 64.938 63.200 -0.003 0.000 1.085 28 S HN 2.280 nan 8.310 nan 0.000 0.480 29 G N 0.695 109.517 108.800 0.037 0.000 2.179 29 G HA2 -0.211 3.751 3.960 0.003 0.000 0.260 29 G HA3 -0.211 3.751 3.960 0.003 0.000 0.260 29 G C -0.197 174.830 174.900 0.211 0.000 0.977 29 G CA 0.883 46.037 45.100 0.090 0.000 0.641 29 G HN 1.359 nan 8.290 nan 0.000 0.533 30 F N -1.714 118.198 119.950 -0.065 0.000 2.713 30 F HA 0.723 5.252 4.527 0.003 0.000 0.311 30 F C -0.950 174.828 175.800 -0.037 0.000 1.141 30 F CA -2.303 55.667 58.000 -0.050 0.000 0.939 30 F CB 0.583 39.552 39.000 -0.053 0.000 1.325 30 F HN -0.018 nan 8.300 nan 0.000 0.453 31 N N 2.407 121.056 118.700 -0.085 0.000 2.402 31 N HA 0.130 4.872 4.740 0.003 0.000 0.252 31 N C 0.511 175.905 175.510 -0.194 0.000 1.118 31 N CA -0.175 52.775 53.050 -0.168 0.000 0.945 31 N CB 1.040 39.510 38.487 -0.028 0.000 1.147 31 N HN 0.970 nan 8.380 nan 0.000 0.495 32 L N 3.851 124.809 121.223 -0.441 0.000 2.083 32 L HA -0.164 4.178 4.340 0.003 0.000 0.209 32 L C 2.189 179.050 176.870 -0.015 0.000 1.083 32 L CA 1.818 56.490 54.840 -0.279 0.000 0.752 32 L CB -0.478 41.374 42.059 -0.344 0.000 0.899 32 L HN 0.720 nan 8.230 nan 0.000 0.433 33 S N -1.093 114.579 115.700 -0.046 0.000 2.402 33 S HA -0.243 4.229 4.470 0.003 0.000 0.233 33 S C 2.096 176.718 174.600 0.036 0.000 1.030 33 S CA 1.419 59.610 58.200 -0.015 0.000 1.003 33 S CB -1.128 62.051 63.200 -0.035 0.000 0.813 33 S HN 0.712 nan 8.310 nan 0.000 0.477 34 S N 1.779 117.531 115.700 0.087 0.000 2.428 34 S HA 0.029 4.501 4.470 0.003 0.000 0.230 34 S C 1.158 175.946 174.600 0.313 0.000 1.014 34 S CA 0.383 58.678 58.200 0.158 0.000 0.957 34 S CB -0.838 62.439 63.200 0.128 0.000 0.784 34 S HN 0.844 nan 8.310 nan 0.000 0.499 35 S N -0.237 115.662 115.700 0.333 0.000 2.707 35 S HA 0.600 5.072 4.470 0.003 0.000 0.276 35 S C -0.808 174.021 174.600 0.381 0.000 1.179 35 S CA -0.832 57.645 58.200 0.460 0.000 0.992 35 S CB 0.062 63.512 63.200 0.417 0.000 1.030 35 S HN 0.289 nan 8.310 nan 0.000 0.554 36 Y N 0.357 120.850 120.300 0.321 0.000 2.334 36 Y HA 0.553 5.104 4.550 0.003 0.000 0.328 36 Y C 0.470 176.248 175.900 -0.203 0.000 1.130 36 Y CA -0.762 57.385 58.100 0.079 0.000 1.163 36 Y CB 1.219 39.779 38.460 0.166 0.000 1.207 36 Y HN 0.442 nan 8.280 nan 0.000 0.471 37 M N 4.000 123.482 119.600 -0.197 0.000 2.456 37 M HA 0.379 4.861 4.480 0.003 0.000 0.324 37 M C -0.816 175.215 176.300 -0.449 0.000 1.124 37 M CA -0.651 54.473 55.300 -0.294 0.000 0.959 37 M CB 1.764 34.290 32.600 -0.125 0.000 1.692 37 M HN 0.683 nan 8.290 nan 0.000 0.444 38 H N 0.206 119.232 119.070 -0.073 0.000 2.821 38 H HA 0.428 4.986 4.556 0.003 0.000 0.373 38 H C -1.575 173.607 175.328 -0.243 0.000 1.165 38 H CA -0.492 55.558 56.048 0.003 0.000 1.154 38 H CB 1.477 31.289 29.762 0.083 0.000 1.765 38 H HN 0.677 nan 8.280 nan 0.000 0.549 39 W N 1.266 122.720 121.300 0.257 0.000 2.417 39 W HA 0.503 5.165 4.660 0.003 0.000 0.315 39 W C -0.653 175.981 176.519 0.191 0.000 1.045 39 W CA -0.578 56.894 57.345 0.212 0.000 1.221 39 W CB 1.648 31.241 29.460 0.221 0.000 1.309 39 W HN 0.154 nan 8.180 nan 0.000 0.453 40 V N 4.762 124.921 119.914 0.408 0.000 2.588 40 V HA 0.563 4.684 4.120 0.003 0.000 0.304 40 V C 0.021 176.351 176.094 0.394 0.000 1.042 40 V CA -1.287 61.232 62.300 0.365 0.000 0.877 40 V CB 1.574 33.602 31.823 0.342 0.000 0.996 40 V HN 0.589 nan 8.190 nan 0.000 0.425 41 R N 3.430 124.035 120.500 0.175 0.000 2.758 41 R HA 0.812 5.154 4.340 0.003 0.000 0.265 41 R C -0.850 175.508 176.300 0.097 0.000 1.016 41 R CA -0.906 55.167 56.100 -0.045 0.000 1.040 41 R CB 1.999 31.909 30.300 -0.650 0.000 1.152 41 R HN 0.641 nan 8.270 nan 0.000 0.503 42 Q N 1.394 121.235 119.800 0.069 0.000 2.350 42 Q HA 0.408 4.749 4.340 0.003 0.000 0.255 42 Q C -1.392 174.641 176.000 0.054 0.000 0.951 42 Q CA -0.482 55.391 55.803 0.116 0.000 0.751 42 Q CB 2.034 30.917 28.738 0.243 0.000 1.296 42 Q HN 0.849 nan 8.270 nan 0.000 0.453 43 A N 4.776 127.622 122.820 0.044 0.000 2.425 43 A HA 0.474 4.796 4.320 0.003 0.000 0.242 43 A C -2.198 175.427 177.584 0.069 0.000 1.077 43 A CA -0.972 51.098 52.037 0.055 0.000 0.781 43 A CB -0.218 18.818 19.000 0.060 0.000 1.020 43 A HN 0.607 nan 8.150 nan 0.000 0.494 44 P HA 0.117 nan 4.420 nan 0.000 0.262 44 P C 0.880 178.226 177.300 0.078 0.000 1.182 44 P CA 1.663 64.811 63.100 0.080 0.000 0.761 44 P CB 0.339 32.098 31.700 0.099 0.000 0.795 45 G N 1.529 110.372 108.800 0.070 0.000 2.166 45 G HA2 -0.235 3.727 3.960 0.003 0.000 0.260 45 G HA3 -0.235 3.727 3.960 0.003 0.000 0.260 45 G C 0.232 175.164 174.900 0.054 0.000 0.986 45 G CA 0.330 45.467 45.100 0.062 0.000 0.683 45 G HN 0.550 nan 8.290 nan 0.000 0.527 46 K N -0.295 120.139 120.400 0.057 0.000 2.313 46 K HA 0.736 5.058 4.320 0.003 0.000 0.235 46 K C 1.036 177.666 176.600 0.051 0.000 1.035 46 K CA -0.009 56.310 56.287 0.052 0.000 0.868 46 K CB 1.149 33.682 32.500 0.056 0.000 1.232 46 K HN 0.257 nan 8.250 nan 0.000 0.459 47 G N -0.004 108.824 108.800 0.047 0.000 2.509 47 G HA2 0.441 4.403 3.960 0.003 0.000 0.269 47 G HA3 0.441 4.403 3.960 0.003 0.000 0.269 47 G C -0.516 174.426 174.900 0.069 0.000 1.416 47 G CA -0.692 44.435 45.100 0.044 0.000 1.052 47 G HN 0.313 nan 8.290 nan 0.000 0.542 48 L N 0.376 121.644 121.223 0.075 0.000 2.290 48 L HA 0.396 4.738 4.340 0.003 0.000 0.284 48 L C 0.173 177.132 176.870 0.149 0.000 1.078 48 L CA -0.157 54.761 54.840 0.129 0.000 0.815 48 L CB 1.270 43.408 42.059 0.132 0.000 1.162 48 L HN 0.530 nan 8.230 nan 0.000 0.435 49 E N 3.370 123.669 120.200 0.166 0.000 2.191 49 E HA 0.120 4.472 4.350 0.003 0.000 0.263 49 E C -1.316 175.424 176.600 0.234 0.000 0.881 49 E CA -0.860 55.644 56.400 0.173 0.000 0.757 49 E CB 1.284 31.047 29.700 0.105 0.000 1.147 49 E HN 0.492 nan 8.360 nan 0.000 0.414 50 W N 5.784 127.144 121.300 0.101 0.000 2.210 50 W HA 0.143 4.805 4.660 0.003 0.000 0.330 50 W C -0.403 176.205 176.519 0.149 0.000 1.334 50 W CA 0.001 57.414 57.345 0.114 0.000 1.227 50 W CB 0.873 30.367 29.460 0.057 0.000 1.178 50 W HN 0.370 nan 8.180 nan 0.000 0.560 51 V N 4.613 124.205 119.914 -0.537 0.000 2.743 51 V HA 0.496 4.617 4.120 0.003 0.000 0.237 51 V C 0.753 176.309 176.094 -0.895 0.000 1.113 51 V CA 0.917 62.946 62.300 -0.453 0.000 1.141 51 V CB -0.550 31.347 31.823 0.123 0.000 0.873 51 V HN 0.775 nan 8.190 nan 0.000 0.486 52 A N -0.967 121.395 122.820 -0.764 0.000 2.597 52 A HA 0.769 5.091 4.320 0.003 0.000 0.292 52 A C -1.012 176.781 177.584 0.349 0.000 1.057 52 A CA -0.262 51.575 52.037 -0.333 0.000 0.674 52 A CB 1.561 20.490 19.000 -0.118 0.000 1.278 52 A HN 0.118 nan 8.150 nan 0.000 0.416 53 S N -0.354 115.622 115.700 0.458 0.000 2.588 53 S HA 0.845 5.317 4.470 0.003 0.000 0.275 53 S C -1.081 173.683 174.600 0.273 0.000 1.130 53 S CA -0.430 58.070 58.200 0.500 0.000 0.855 53 S CB 1.762 65.402 63.200 0.733 0.000 1.116 53 S HN 1.122 nan 8.310 nan 0.000 0.472 54 I N 1.280 121.953 120.570 0.171 0.000 2.692 54 I HA 0.584 4.756 4.170 0.003 0.000 0.293 54 I C -1.298 174.751 176.117 -0.113 0.000 1.200 54 I CA -0.131 61.197 61.300 0.047 0.000 1.036 54 I CB 2.056 40.081 38.000 0.041 0.000 1.258 54 I HN 0.635 nan 8.210 nan 0.000 0.421 55 S N 3.808 119.349 115.700 -0.264 0.000 2.596 55 S HA 0.371 4.843 4.470 0.003 0.000 0.318 55 S C 0.573 175.068 174.600 -0.175 0.000 1.097 55 S CA -0.446 57.489 58.200 -0.443 0.000 1.080 55 S CB 1.675 64.332 63.200 -0.904 0.000 0.991 55 S HN 0.713 nan 8.310 nan 0.000 0.471 56 S N 3.351 118.982 115.700 -0.114 0.000 2.383 56 S HA -0.062 4.410 4.470 0.003 0.000 0.227 56 S C 1.974 176.529 174.600 -0.075 0.000 1.026 56 S CA 1.293 59.455 58.200 -0.063 0.000 0.981 56 S CB -0.223 62.953 63.200 -0.040 0.000 0.818 56 S HN 0.725 nan 8.310 nan 0.000 0.472 57 S N -0.069 115.566 115.700 -0.108 0.000 2.402 57 S HA 0.024 4.496 4.470 0.003 0.000 0.229 57 S C 1.086 175.525 174.600 -0.269 0.000 1.021 57 S CA 0.847 58.940 58.200 -0.177 0.000 0.974 57 S CB -0.205 62.874 63.200 -0.201 0.000 0.800 57 S HN 0.558 nan 8.310 nan 0.000 0.484 58 Y N 0.838 121.089 120.300 -0.083 0.000 2.457 58 Y HA 0.303 4.855 4.550 0.003 0.000 0.263 58 Y C 1.639 177.510 175.900 -0.049 0.000 1.164 58 Y CA -0.334 57.740 58.100 -0.044 0.000 1.274 58 Y CB -0.202 38.240 38.460 -0.030 0.000 1.097 58 Y HN 0.273 nan 8.280 nan 0.000 0.523 59 G N 1.053 109.875 108.800 0.036 0.000 2.356 59 G HA2 -0.277 3.685 3.960 0.003 0.000 0.296 59 G HA3 -0.277 3.685 3.960 0.003 0.000 0.296 59 G C -0.192 174.694 174.900 -0.024 0.000 1.022 59 G CA 0.625 45.727 45.100 0.004 0.000 0.961 59 G HN 0.260 nan 8.290 nan 0.000 0.510 60 S N -0.341 115.324 115.700 -0.057 0.000 2.482 60 S HA 0.856 5.328 4.470 0.003 0.000 0.303 60 S C 0.194 174.623 174.600 -0.285 0.000 1.091 60 S CA 0.025 58.106 58.200 -0.199 0.000 1.057 60 S CB 2.238 65.388 63.200 -0.084 0.000 1.031 60 S HN 1.179 nan 8.310 nan 0.000 0.485 61 T N 0.259 114.526 114.554 -0.478 0.000 2.909 61 T HA 0.772 5.124 4.350 0.003 0.000 0.299 61 T C -1.572 172.761 174.700 -0.612 0.000 1.073 61 T CA -0.631 61.246 62.100 -0.370 0.000 0.999 61 T CB 0.823 69.626 68.868 -0.109 0.000 1.098 61 T HN 0.460 nan 8.240 nan 0.000 0.477 62 Y N 0.011 120.221 120.300 -0.149 0.000 2.504 62 Y HA 0.657 5.209 4.550 0.003 0.000 0.344 62 Y C -1.195 174.555 175.900 -0.251 0.000 1.023 62 Y CA -1.269 56.839 58.100 0.012 0.000 1.020 62 Y CB 2.010 40.608 38.460 0.230 0.000 1.282 62 Y HN 0.737 nan 8.280 nan 0.000 0.454 63 Y N 0.464 120.977 120.300 0.355 0.000 2.512 63 Y HA 0.724 5.276 4.550 0.003 0.000 0.348 63 Y C 0.103 175.904 175.900 -0.165 0.000 0.990 63 Y CA -1.524 56.554 58.100 -0.037 0.000 1.033 63 Y CB 1.855 40.310 38.460 -0.007 0.000 1.259 63 Y HN 0.746 nan 8.280 nan 0.000 0.461 64 A N 1.464 124.014 122.820 -0.450 0.000 2.462 64 A HA 0.116 4.438 4.320 0.003 0.000 0.243 64 A C 0.780 178.358 177.584 -0.009 0.000 1.076 64 A CA -0.222 51.717 52.037 -0.164 0.000 0.773 64 A CB 0.139 18.993 19.000 -0.244 0.000 1.010 64 A HN 0.895 nan 8.150 nan 0.000 0.493 65 D N 1.262 121.697 120.400 0.058 0.000 2.158 65 D HA -0.162 4.480 4.640 0.003 0.000 0.197 65 D C 2.266 178.541 176.300 -0.042 0.000 0.995 65 D CA 2.134 56.151 54.000 0.029 0.000 0.846 65 D CB -0.188 40.639 40.800 0.046 0.000 0.941 65 D HN 0.688 nan 8.370 nan 0.000 0.456 66 S N -0.190 115.469 115.700 -0.067 0.000 2.481 66 S HA -0.082 4.390 4.470 0.003 0.000 0.231 66 S C 1.901 176.357 174.600 -0.241 0.000 0.996 66 S CA 0.945 59.077 58.200 -0.114 0.000 0.942 66 S CB -0.151 62.999 63.200 -0.084 0.000 0.768 66 S HN 0.248 nan 8.310 nan 0.000 0.520 67 V N -2.706 117.014 119.914 -0.323 0.000 3.605 67 V HA 0.446 4.568 4.120 0.003 0.000 0.284 67 V C 0.420 176.276 176.094 -0.397 0.000 1.386 67 V CA -0.558 61.366 62.300 -0.626 0.000 1.053 67 V CB -0.650 30.636 31.823 -0.896 0.000 0.857 67 V HN 0.197 nan 8.190 nan 0.000 0.436 68 K N 0.975 121.237 120.400 -0.230 0.000 2.436 68 K HA 0.443 4.765 4.320 0.003 0.000 0.275 68 K C 1.403 177.868 176.600 -0.225 0.000 0.999 68 K CA 1.329 57.471 56.287 -0.241 0.000 0.980 68 K CB 0.553 32.992 32.500 -0.102 0.000 0.919 68 K HN 0.593 nan 8.250 nan 0.000 0.484 69 G N 3.206 111.847 108.800 -0.265 0.000 2.640 69 G HA2 -0.358 3.604 3.960 0.003 0.000 0.226 69 G HA3 -0.358 3.604 3.960 0.003 0.000 0.226 69 G C 1.071 175.902 174.900 -0.116 0.000 1.222 69 G CA 0.413 45.414 45.100 -0.164 0.000 0.729 69 G HN 0.675 nan 8.290 nan 0.000 0.516 70 R N -0.623 119.823 120.500 -0.091 0.000 2.090 70 R HA 0.308 4.650 4.340 0.003 0.000 0.219 70 R C 0.519 176.999 176.300 0.299 0.000 1.100 70 R CA 0.785 56.925 56.100 0.066 0.000 0.991 70 R CB 0.018 30.347 30.300 0.048 0.000 0.893 70 R HN 0.323 nan 8.270 nan 0.000 0.443 71 F N 0.642 120.521 119.950 -0.118 0.000 2.425 71 F HA 0.361 4.890 4.527 0.003 0.000 0.331 71 F C 0.270 176.025 175.800 -0.074 0.000 1.085 71 F CA -1.225 56.736 58.000 -0.064 0.000 1.028 71 F CB 1.745 40.758 39.000 0.022 0.000 1.177 71 F HN -0.289 nan 8.300 nan 0.000 0.487 72 T N 3.871 118.545 114.554 0.201 0.000 2.840 72 T HA 0.466 4.818 4.350 0.003 0.000 0.287 72 T C -0.448 174.422 174.700 0.284 0.000 0.991 72 T CA -0.394 61.850 62.100 0.241 0.000 0.964 72 T CB 1.521 70.448 68.868 0.098 0.000 0.954 72 T HN 0.476 nan 8.240 nan 0.000 0.438 73 I N 3.823 124.644 120.570 0.419 0.000 2.365 73 I HA 0.572 4.744 4.170 0.003 0.000 0.291 73 I C 0.095 176.354 176.117 0.237 0.000 1.004 73 I CA 0.154 61.622 61.300 0.280 0.000 1.311 73 I CB 0.577 38.706 38.000 0.215 0.000 1.401 73 I HN 0.813 nan 8.210 nan 0.000 0.491 74 S N 5.803 121.660 115.700 0.261 0.000 2.685 74 S HA 0.944 5.416 4.470 0.003 0.000 0.282 74 S C -0.961 173.813 174.600 0.289 0.000 1.159 74 S CA -0.780 57.562 58.200 0.236 0.000 0.833 74 S CB 1.868 65.189 63.200 0.202 0.000 1.151 74 S HN 0.876 nan 8.310 nan 0.000 0.485 75 A N 0.442 123.398 122.820 0.228 0.000 2.486 75 A HA 0.706 5.028 4.320 0.003 0.000 0.300 75 A C -1.763 175.941 177.584 0.200 0.000 1.048 75 A CA -0.507 51.642 52.037 0.186 0.000 0.696 75 A CB 1.642 20.680 19.000 0.063 0.000 1.278 75 A HN 0.773 nan 8.150 nan 0.000 0.405 76 D N 2.466 123.014 120.400 0.246 0.000 2.473 76 D HA 0.296 4.938 4.640 0.003 0.000 0.226 76 D C 1.471 177.812 176.300 0.070 0.000 1.089 76 D CA 0.447 54.559 54.000 0.186 0.000 0.883 76 D CB 1.156 42.131 40.800 0.291 0.000 1.029 76 D HN 0.552 nan 8.370 nan 0.000 0.517 77 T N -0.114 114.457 114.554 0.028 0.000 2.867 77 T HA -0.197 4.155 4.350 0.003 0.000 0.268 77 T C 1.903 176.590 174.700 -0.022 0.000 1.057 77 T CA 1.384 63.475 62.100 -0.016 0.000 1.136 77 T CB -0.276 68.578 68.868 -0.023 0.000 0.874 77 T HN 0.283 nan 8.240 nan 0.000 0.466 78 S N 1.842 117.542 115.700 -0.001 0.000 2.440 78 S HA -0.071 4.401 4.470 0.003 0.000 0.238 78 S C 1.724 176.323 174.600 -0.002 0.000 1.010 78 S CA 0.719 58.917 58.200 -0.003 0.000 0.972 78 S CB -0.490 62.714 63.200 0.006 0.000 0.774 78 S HN 0.674 nan 8.310 nan 0.000 0.501 79 K N 0.488 120.895 120.400 0.012 0.000 2.373 79 K HA 0.264 4.586 4.320 0.003 0.000 0.202 79 K C 0.099 176.675 176.600 -0.040 0.000 1.025 79 K CA 0.012 56.304 56.287 0.009 0.000 1.115 79 K CB 0.013 32.555 32.500 0.070 0.000 0.858 79 K HN 0.285 nan 8.250 nan 0.000 0.525 80 N N 1.896 120.551 118.700 -0.075 0.000 2.716 80 N HA -0.148 4.594 4.740 0.003 0.000 0.250 80 N C -1.618 173.791 175.510 -0.168 0.000 1.033 80 N CA 1.040 54.001 53.050 -0.150 0.000 0.727 80 N CB -0.833 37.539 38.487 -0.191 0.000 0.950 80 N HN 0.105 nan 8.380 nan 0.000 0.541 81 T N -0.503 113.958 114.554 -0.155 0.000 2.916 81 T HA 0.777 5.129 4.350 0.003 0.000 0.298 81 T C -0.346 174.111 174.700 -0.406 0.000 1.031 81 T CA -0.034 61.902 62.100 -0.274 0.000 0.993 81 T CB 1.810 70.507 68.868 -0.285 0.000 1.045 81 T HN 0.353 nan 8.240 nan 0.000 0.454 82 A N 2.553 125.140 122.820 -0.387 0.000 2.320 82 A HA 0.911 5.232 4.320 0.003 0.000 0.334 82 A C -1.610 175.800 177.584 -0.289 0.000 1.147 82 A CA -0.623 51.282 52.037 -0.220 0.000 0.820 82 A CB 0.728 19.704 19.000 -0.040 0.000 1.218 82 A HN 0.798 nan 8.150 nan 0.000 0.482 83 Y N -0.393 120.106 120.300 0.332 0.000 2.545 83 Y HA 0.615 5.167 4.550 0.003 0.000 0.348 83 Y C -0.644 175.344 175.900 0.147 0.000 1.002 83 Y CA -0.860 57.386 58.100 0.244 0.000 1.039 83 Y CB 2.182 40.692 38.460 0.083 0.000 1.271 83 Y HN 0.523 nan 8.280 nan 0.000 0.467 84 L N 2.793 123.947 121.223 -0.115 0.000 2.377 84 L HA 0.477 4.819 4.340 0.003 0.000 0.270 84 L C -0.883 175.759 176.870 -0.381 0.000 0.991 84 L CA -0.716 53.859 54.840 -0.441 0.000 0.851 84 L CB 1.337 42.637 42.059 -1.265 0.000 1.218 84 L HN 0.661 nan 8.230 nan 0.000 0.420 85 Q N 4.789 124.462 119.800 -0.211 0.000 2.323 85 Q HA 0.437 4.779 4.340 0.003 0.000 0.257 85 Q C -1.164 174.614 176.000 -0.370 0.000 1.022 85 Q CA 0.636 56.300 55.803 -0.232 0.000 0.919 85 Q CB 0.681 29.349 28.738 -0.116 0.000 1.220 85 Q HN 0.628 nan 8.270 nan 0.000 0.427 86 M N 4.518 123.787 119.600 -0.550 0.000 2.066 86 M HA 0.430 4.912 4.480 0.003 0.000 0.340 86 M C -0.716 175.382 176.300 -0.337 0.000 1.053 86 M CA -0.563 54.226 55.300 -0.850 0.000 0.983 86 M CB 1.065 32.918 32.600 -1.245 0.000 1.520 86 M HN 0.532 nan 8.290 nan 0.000 0.428 87 N N 0.544 119.203 118.700 -0.068 0.000 2.525 87 N HA 0.389 5.131 4.740 0.003 0.000 0.288 87 N C -0.158 175.415 175.510 0.106 0.000 1.242 87 N CA -0.462 52.595 53.050 0.010 0.000 0.905 87 N CB 1.553 40.046 38.487 0.010 0.000 1.258 87 N HN 0.597 nan 8.380 nan 0.000 0.551 88 S N -0.181 115.552 115.700 0.056 0.000 3.477 88 S HA -0.180 4.292 4.470 0.003 0.000 0.371 88 S C 0.173 174.833 174.600 0.099 0.000 0.965 88 S CA 0.179 58.416 58.200 0.061 0.000 1.239 88 S CB -1.533 61.696 63.200 0.048 0.000 0.918 88 S HN 0.352 nan 8.310 nan 0.000 0.498 89 L N 1.180 122.457 121.223 0.090 0.000 2.426 89 L HA 0.337 4.679 4.340 0.003 0.000 0.271 89 L C 1.072 178.000 176.870 0.096 0.000 1.169 89 L CA 0.351 55.263 54.840 0.119 0.000 0.836 89 L CB 0.441 42.533 42.059 0.055 0.000 1.112 89 L HN 0.338 nan 8.230 nan 0.000 0.465 90 R N 1.685 122.256 120.500 0.118 0.000 2.854 90 R HA 0.496 4.838 4.340 0.003 0.000 0.271 90 R C 0.567 176.931 176.300 0.106 0.000 0.994 90 R CA -0.502 55.653 56.100 0.091 0.000 0.945 90 R CB 1.407 31.751 30.300 0.073 0.000 1.194 90 R HN 0.684 nan 8.270 nan 0.000 0.476 91 A N 1.552 124.426 122.820 0.090 0.000 1.948 91 A HA -0.225 4.096 4.320 0.003 0.000 0.220 91 A C 1.708 179.358 177.584 0.110 0.000 1.177 91 A CA 1.844 53.941 52.037 0.101 0.000 0.636 91 A CB -0.492 18.556 19.000 0.080 0.000 0.815 91 A HN 0.841 nan 8.150 nan 0.000 0.449 92 E N 0.437 120.693 120.200 0.093 0.000 2.331 92 E HA -0.206 4.146 4.350 0.003 0.000 0.199 92 E C 0.300 176.975 176.600 0.125 0.000 1.008 92 E CA 1.295 57.750 56.400 0.090 0.000 0.843 92 E CB -0.606 29.131 29.700 0.062 0.000 0.761 92 E HN 0.611 nan 8.360 nan 0.000 0.507 93 D N 1.224 121.728 120.400 0.173 0.000 2.340 93 D HA 0.010 4.652 4.640 0.003 0.000 0.220 93 D C -0.038 176.462 176.300 0.334 0.000 1.039 93 D CA 0.321 54.495 54.000 0.290 0.000 0.866 93 D CB 0.059 41.075 40.800 0.359 0.000 0.913 93 D HN 0.037 nan 8.370 nan 0.000 0.523 94 T N 1.463 116.153 114.554 0.227 0.000 2.867 94 T HA 0.418 4.770 4.350 0.003 0.000 0.297 94 T C 0.198 175.010 174.700 0.187 0.000 0.989 94 T CA 0.095 62.324 62.100 0.214 0.000 1.159 94 T CB 0.838 69.807 68.868 0.168 0.000 0.928 94 T HN 0.164 nan 8.240 nan 0.000 0.538 95 A N 2.984 125.932 122.820 0.213 0.000 2.550 95 A HA 0.516 4.837 4.320 0.003 0.000 0.295 95 A C -0.943 176.712 177.584 0.119 0.000 1.001 95 A CA -0.838 51.245 52.037 0.078 0.000 0.660 95 A CB 0.660 19.559 19.000 -0.168 0.000 1.308 95 A HN 0.568 nan 8.150 nan 0.000 0.426 96 V N 1.672 121.595 119.914 0.016 0.000 2.508 96 V HA 0.291 4.413 4.120 0.003 0.000 0.281 96 V C -0.873 175.165 176.094 -0.093 0.000 1.041 96 V CA 0.424 62.702 62.300 -0.037 0.000 1.016 96 V CB 0.130 31.857 31.823 -0.161 0.000 0.984 96 V HN 0.636 nan 8.190 nan 0.000 0.478 97 Y N 5.055 125.337 120.300 -0.031 0.000 2.353 97 Y HA 0.510 5.062 4.550 0.003 0.000 0.340 97 Y C -0.087 175.932 175.900 0.199 0.000 0.972 97 Y CA -0.503 57.695 58.100 0.164 0.000 1.157 97 Y CB 0.825 39.378 38.460 0.154 0.000 1.157 97 Y HN 0.528 nan 8.280 nan 0.000 0.495 98 Y N 1.997 122.581 120.300 0.474 0.000 2.419 98 Y HA 0.513 5.065 4.550 0.003 0.000 0.328 98 Y C 0.466 176.486 175.900 0.199 0.000 1.162 98 Y CA -1.107 57.223 58.100 0.383 0.000 1.174 98 Y CB 1.099 39.838 38.460 0.465 0.000 1.228 98 Y HN 0.659 nan 8.280 nan 0.000 0.473 99 c N 0.646 119.270 118.600 0.040 0.000 2.454 99 c HA 1.026 5.598 4.570 0.003 0.000 0.336 99 c C -0.192 173.747 174.090 -0.250 0.000 1.189 99 c CA -0.765 55.262 56.329 -0.504 0.000 1.877 99 c CB 0.374 42.242 42.510 -1.071 0.000 2.348 99 c HN 1.030 nan 8.230 nan 0.000 0.508 100 A N 2.436 125.044 122.820 -0.353 0.000 2.606 100 A HA 0.973 5.295 4.320 0.003 0.000 0.293 100 A C -0.742 176.772 177.584 -0.117 0.000 1.082 100 A CA -0.899 50.902 52.037 -0.393 0.000 0.685 100 A CB 1.353 19.631 19.000 -1.203 0.000 1.284 100 A HN 1.220 nan 8.150 nan 0.000 0.408 101 R N -0.367 120.110 120.500 -0.038 0.000 2.854 101 R HA 0.858 5.200 4.340 0.003 0.000 0.271 101 R C -1.422 174.965 176.300 0.144 0.000 0.996 101 R CA -0.504 55.622 56.100 0.043 0.000 0.961 101 R CB 1.852 32.110 30.300 -0.070 0.000 1.182 101 R HN 0.396 nan 8.270 nan 0.000 0.479 102 T N 2.286 117.001 114.554 0.270 0.000 2.934 102 T HA 0.259 4.610 4.350 0.003 0.000 0.328 102 T C 0.138 175.016 174.700 0.298 0.000 1.068 102 T CA -0.728 61.551 62.100 0.298 0.000 1.018 102 T CB 0.985 70.135 68.868 0.470 0.000 1.009 102 T HN 0.544 nan 8.240 nan 0.000 0.471 103 V N 2.433 122.386 119.914 0.066 0.000 3.185 103 V HA 0.425 4.547 4.120 0.003 0.000 0.305 103 V C 1.794 177.700 176.094 -0.313 0.000 1.090 103 V CA -0.507 61.772 62.300 -0.036 0.000 1.107 103 V CB 0.670 32.423 31.823 -0.117 0.000 1.061 103 V HN 0.825 nan 8.190 nan 0.000 0.480 104 R N 1.596 121.720 120.500 -0.628 0.000 2.096 104 R HA 0.215 4.557 4.340 0.003 0.000 0.235 104 R C 1.049 177.080 176.300 -0.448 0.000 1.127 104 R CA 1.324 56.748 56.100 -1.127 0.000 0.968 104 R CB -0.637 29.159 30.300 -0.840 0.000 0.861 104 R HN 1.653 nan 8.270 nan 0.000 0.440 105 G N -2.651 106.011 108.800 -0.231 0.000 2.756 105 G HA2 -0.185 3.777 3.960 0.003 0.000 0.678 105 G HA3 -0.185 3.777 3.960 0.003 0.000 0.678 105 G C 0.162 175.061 174.900 -0.001 0.000 1.349 105 G CA -0.108 44.928 45.100 -0.106 0.000 0.847 105 G HN 0.412 nan 8.290 nan 0.000 0.548 106 S N -0.359 115.336 115.700 -0.008 0.000 2.556 106 S HA 0.570 5.042 4.470 0.003 0.000 0.216 106 S C 0.785 175.397 174.600 0.021 0.000 0.970 106 S CA 1.751 59.969 58.200 0.031 0.000 0.912 106 S CB -0.164 63.033 63.200 -0.005 0.000 0.790 106 S HN 1.335 nan 8.310 nan 0.000 0.504 107 K N -1.455 118.891 120.400 -0.091 0.000 2.575 107 K HA 0.691 5.013 4.320 0.003 0.000 0.279 107 K C -0.795 175.507 176.600 -0.497 0.000 0.969 107 K CA -0.926 55.215 56.287 -0.243 0.000 0.868 107 K CB 0.580 32.991 32.500 -0.149 0.000 1.457 107 K HN -0.027 nan 8.250 nan 0.000 0.426 108 K N 1.830 121.917 120.400 -0.522 0.000 2.451 108 K HA 0.227 4.549 4.320 0.003 0.000 0.280 108 K C -1.978 174.445 176.600 -0.295 0.000 1.020 108 K CA -0.880 55.108 56.287 -0.499 0.000 1.008 108 K CB -0.987 31.314 32.500 -0.331 0.000 0.917 108 K HN 0.591 nan 8.250 nan 0.000 0.478 109 P HA 0.254 nan 4.420 nan 0.000 0.285 109 P C -0.992 176.118 177.300 -0.317 0.000 1.259 109 P CA -0.562 62.372 63.100 -0.277 0.000 0.794 109 P CB 0.247 31.848 31.700 -0.165 0.000 0.940 110 Y N 1.625 121.858 120.300 -0.111 0.000 2.702 110 Y HA -0.003 4.549 4.550 0.003 0.000 0.336 110 Y C 1.510 177.288 175.900 -0.204 0.000 1.235 110 Y CA 0.650 58.651 58.100 -0.164 0.000 1.492 110 Y CB -0.312 38.117 38.460 -0.051 0.000 1.308 110 Y HN 0.400 nan 8.280 nan 0.000 0.589 111 F N -0.722 119.111 119.950 -0.195 0.000 2.890 111 F HA -0.423 4.106 4.527 0.003 0.000 0.346 111 F C 1.065 176.470 175.800 -0.658 0.000 0.660 111 F CA 0.986 58.650 58.000 -0.561 0.000 1.091 111 F CB -2.041 36.306 39.000 -1.087 0.000 1.535 111 F HN 0.506 nan 8.300 nan 0.000 0.314 112 S N -1.322 114.181 115.700 -0.330 0.000 3.641 112 S HA 0.036 4.508 4.470 0.003 0.000 0.346 112 S C 1.310 175.781 174.600 -0.216 0.000 1.074 112 S CA 1.040 59.099 58.200 -0.235 0.000 1.026 112 S CB -1.711 61.389 63.200 -0.166 0.000 0.908 112 S HN 2.222 nan 8.310 nan 0.000 0.479 113 G N 0.193 108.825 108.800 -0.280 0.000 2.143 113 G HA2 -0.345 3.617 3.960 0.003 0.000 0.248 113 G HA3 -0.345 3.617 3.960 0.003 0.000 0.248 113 G C 0.194 175.162 174.900 0.114 0.000 0.991 113 G CA 0.175 45.236 45.100 -0.066 0.000 0.689 113 G HN 1.064 nan 8.290 nan 0.000 0.522 114 W N -1.868 119.378 121.300 -0.089 0.000 5.538 114 W HA -0.207 4.455 4.660 0.003 0.000 0.377 114 W C 1.164 177.603 176.519 -0.133 0.000 1.406 114 W CA 0.532 57.804 57.345 -0.122 0.000 0.940 114 W CB -2.108 27.192 29.460 -0.267 0.000 2.536 114 W HN 1.566 nan 8.180 nan 0.000 1.504 115 A N 0.785 123.609 122.820 0.007 0.000 2.561 115 A HA 0.340 4.661 4.320 0.003 0.000 0.234 115 A C 0.544 178.149 177.584 0.035 0.000 1.055 115 A CA 0.574 52.619 52.037 0.013 0.000 0.756 115 A CB 0.232 19.232 19.000 0.001 0.000 0.986 115 A HN 0.254 nan 8.150 nan 0.000 0.505 116 M N 2.655 122.289 119.600 0.056 0.000 2.055 116 M HA 0.179 4.661 4.480 0.003 0.000 0.346 116 M C -0.022 176.386 176.300 0.179 0.000 1.074 116 M CA -0.247 55.063 55.300 0.017 0.000 1.009 116 M CB 1.039 33.461 32.600 -0.296 0.000 1.423 116 M HN 0.861 nan 8.290 nan 0.000 0.410 117 D N 1.037 121.510 120.400 0.121 0.000 2.277 117 D HA -0.095 4.547 4.640 0.003 0.000 0.208 117 D C -0.228 176.213 176.300 0.235 0.000 0.962 117 D CA 0.945 55.032 54.000 0.144 0.000 0.865 117 D CB 0.258 41.094 40.800 0.060 0.000 0.939 117 D HN 0.458 nan 8.370 nan 0.000 0.510 118 Y N -0.709 119.643 120.300 0.087 0.000 2.433 118 Y HA 0.434 4.985 4.550 0.003 0.000 0.337 118 Y C -2.005 173.979 175.900 0.141 0.000 1.026 118 Y CA -1.467 56.711 58.100 0.130 0.000 1.037 118 Y CB 1.219 39.665 38.460 -0.023 0.000 1.245 118 Y HN -0.197 nan 8.280 nan 0.000 0.443 119 W N 4.134 125.113 121.300 -0.535 0.000 2.702 119 W HA 0.692 5.354 4.660 0.004 0.000 0.331 119 W C 0.338 176.715 176.519 -0.237 0.000 1.049 119 W CA -1.017 56.175 57.345 -0.255 0.000 1.230 119 W CB 1.745 31.040 29.460 -0.275 0.000 1.408 119 W HN 0.837 nan 8.180 nan 0.000 0.492 120 G N 1.183 110.146 108.800 0.272 0.000 2.683 120 G HA2 0.094 4.056 3.960 0.003 0.000 0.260 120 G HA3 0.094 4.056 3.960 0.003 0.000 0.260 120 G C 0.391 175.513 174.900 0.370 0.000 1.238 120 G CA -0.206 45.069 45.100 0.293 0.000 0.934 120 G HN 0.438 nan 8.290 nan 0.000 0.534 121 Q N -0.404 119.563 119.800 0.278 0.000 2.392 121 Q HA 0.234 4.576 4.340 0.003 0.000 0.203 121 Q C 1.212 177.311 176.000 0.164 0.000 0.917 121 Q CA 0.793 56.752 55.803 0.260 0.000 0.939 121 Q CB 0.252 29.083 28.738 0.155 0.000 1.063 121 Q HN 1.191 nan 8.270 nan 0.000 0.516 122 G N 0.304 109.145 108.800 0.068 0.000 2.663 122 G HA2 -0.154 3.808 3.960 0.003 0.000 0.686 122 G HA3 -0.154 3.808 3.960 0.003 0.000 0.686 122 G C -0.845 174.019 174.900 -0.059 0.000 1.246 122 G CA -0.231 44.719 45.100 -0.250 0.000 0.795 122 G HN 0.071 nan 8.290 nan 0.000 0.627 123 T N 0.297 114.848 114.554 -0.005 0.000 2.879 123 T HA 0.544 4.896 4.350 0.003 0.000 0.290 123 T C -0.305 174.428 174.700 0.054 0.000 0.993 123 T CA -0.415 61.708 62.100 0.038 0.000 0.975 123 T CB 1.127 70.040 68.868 0.076 0.000 0.981 123 T HN 1.559 nan 8.240 nan 0.000 0.439 124 L N 6.849 128.085 121.223 0.021 0.000 2.361 124 L HA 0.585 4.927 4.340 0.003 0.000 0.278 124 L C -0.798 176.101 176.870 0.048 0.000 1.113 124 L CA 0.205 55.069 54.840 0.041 0.000 0.849 124 L CB 0.504 42.562 42.059 -0.002 0.000 1.155 124 L HN 0.441 nan 8.230 nan 0.000 0.452 125 V N 4.819 124.806 119.914 0.121 0.000 2.370 125 V HA 0.486 4.608 4.120 0.003 0.000 0.283 125 V C 0.057 176.211 176.094 0.100 0.000 1.023 125 V CA -0.432 61.905 62.300 0.062 0.000 0.857 125 V CB 1.565 33.373 31.823 -0.026 0.000 0.985 125 V HN 0.869 nan 8.190 nan 0.000 0.443 126 T N 4.494 119.080 114.554 0.053 0.000 2.815 126 T HA 0.445 4.797 4.350 0.003 0.000 0.289 126 T C -0.341 174.422 174.700 0.105 0.000 1.000 126 T CA -0.384 61.766 62.100 0.084 0.000 0.958 126 T CB 1.468 70.349 68.868 0.023 0.000 0.944 126 T HN 0.295 nan 8.240 nan 0.000 0.442 127 V N 3.483 123.478 119.914 0.135 0.000 2.318 127 V HA 0.697 4.819 4.120 0.003 0.000 0.271 127 V C 0.201 176.390 176.094 0.158 0.000 1.030 127 V CA -0.261 62.113 62.300 0.123 0.000 0.844 127 V CB 0.733 32.621 31.823 0.110 0.000 1.015 127 V HN 0.924 nan 8.190 nan 0.000 0.460 128 S N 2.776 118.581 115.700 0.175 0.000 2.547 128 S HA 0.432 4.904 4.470 0.003 0.000 0.270 128 S C 0.664 175.343 174.600 0.131 0.000 1.150 128 S CA 0.147 58.459 58.200 0.187 0.000 0.850 128 S CB 2.239 65.672 63.200 0.389 0.000 1.118 128 S HN 0.849 nan 8.310 nan 0.000 0.461 129 S N 1.853 117.587 115.700 0.057 0.000 2.556 129 S HA 0.463 4.935 4.470 0.003 0.000 0.216 129 S C 0.788 175.384 174.600 -0.007 0.000 0.970 129 S CA 0.263 58.479 58.200 0.028 0.000 0.912 129 S CB -0.116 63.086 63.200 0.002 0.000 0.790 129 S HN 1.150 nan 8.310 nan 0.000 0.504 130 A N 1.873 124.642 122.820 -0.086 0.000 2.511 130 A HA 0.550 4.872 4.320 0.003 0.000 0.242 130 A C 0.565 178.172 177.584 0.039 0.000 1.069 130 A CA -0.240 51.668 52.037 -0.216 0.000 0.763 130 A CB 0.041 18.515 19.000 -0.877 0.000 1.001 130 A HN 0.390 nan 8.150 nan 0.000 0.498 131 S N 0.616 116.346 115.700 0.050 0.000 2.592 131 S HA 0.391 4.863 4.470 0.003 0.000 0.271 131 S C 0.910 175.686 174.600 0.294 0.000 1.326 131 S CA 0.139 58.428 58.200 0.148 0.000 1.024 131 S CB 0.523 63.775 63.200 0.086 0.000 0.921 131 S HN 1.022 nan 8.310 nan 0.000 0.527 132 T N 0.662 115.379 114.554 0.273 0.000 2.928 132 T HA 0.301 4.653 4.350 0.003 0.000 0.305 132 T C -0.399 174.465 174.700 0.274 0.000 1.035 132 T CA -0.370 61.914 62.100 0.306 0.000 1.145 132 T CB 0.086 69.070 68.868 0.193 0.000 0.963 132 T HN 0.580 nan 8.240 nan 0.000 0.545 133 K N 1.780 122.383 120.400 0.339 0.000 2.535 133 K HA 0.553 4.875 4.320 0.003 0.000 0.250 133 K C 0.108 176.825 176.600 0.196 0.000 0.948 133 K CA -0.773 55.653 56.287 0.233 0.000 0.796 133 K CB 1.658 34.269 32.500 0.186 0.000 1.216 133 K HN 0.901 nan 8.250 nan 0.000 0.432 134 G N 3.535 112.420 108.800 0.142 0.000 2.476 134 G HA2 0.383 4.345 3.960 0.003 0.000 0.269 134 G HA3 0.383 4.345 3.960 0.003 0.000 0.269 134 G C -2.462 172.427 174.900 -0.018 0.000 1.195 134 G CA -1.176 43.956 45.100 0.053 0.000 0.843 134 G HN 0.446 nan 8.290 nan 0.000 0.545 135 P HA 0.220 nan 4.420 nan 0.000 0.278 135 P C -0.184 177.056 177.300 -0.101 0.000 1.238 135 P CA -0.342 62.734 63.100 -0.041 0.000 0.794 135 P CB 1.353 32.984 31.700 -0.115 0.000 0.955 136 S N 0.683 116.304 115.700 -0.131 0.000 2.584 136 S HA 0.343 4.814 4.470 0.003 0.000 0.273 136 S C 0.078 174.315 174.600 -0.606 0.000 1.311 136 S CA -0.470 57.498 58.200 -0.388 0.000 1.034 136 S CB 0.448 63.405 63.200 -0.404 0.000 0.939 136 S HN 0.250 nan 8.310 nan 0.000 0.513 137 V N 3.881 123.344 119.914 -0.752 0.000 2.483 137 V HA 0.519 4.641 4.120 0.003 0.000 0.297 137 V C -1.239 174.515 176.094 -0.566 0.000 1.027 137 V CA -0.574 61.421 62.300 -0.509 0.000 0.855 137 V CB 0.686 32.349 31.823 -0.266 0.000 0.995 137 V HN 0.730 nan 8.190 nan 0.000 0.424 138 F N 5.801 125.774 119.950 0.039 0.000 2.532 138 F HA 0.658 5.187 4.527 0.004 0.000 0.321 138 F C -2.206 173.634 175.800 0.067 0.000 1.089 138 F CA -2.913 55.115 58.000 0.048 0.000 0.926 138 F CB 2.110 41.140 39.000 0.049 0.000 1.168 138 F HN 0.270 nan 8.300 nan 0.000 0.459 139 P HA 0.175 nan 4.420 nan 0.000 0.271 139 P C -0.782 176.632 177.300 0.191 0.000 1.216 139 P CA -0.065 63.157 63.100 0.204 0.000 0.776 139 P CB 1.098 32.898 31.700 0.167 0.000 0.881 140 L N 2.389 123.725 121.223 0.188 0.000 2.353 140 L HA 0.391 4.732 4.340 0.003 0.000 0.269 140 L C 0.977 177.913 176.870 0.111 0.000 1.085 140 L CA -0.865 54.061 54.840 0.143 0.000 0.938 140 L CB 0.316 42.468 42.059 0.154 0.000 1.312 140 L HN 0.377 nan 8.230 nan 0.000 0.429 141 A N 4.658 127.532 122.820 0.091 0.000 2.540 141 A HA 0.402 4.724 4.320 0.003 0.000 0.239 141 A C -1.780 175.827 177.584 0.039 0.000 1.061 141 A CA -0.752 51.328 52.037 0.071 0.000 0.758 141 A CB -0.454 18.584 19.000 0.063 0.000 0.991 141 A HN 0.406 nan 8.150 nan 0.000 0.502 152 A N 2.117 124.899 122.820 -0.063 0.000 2.312 152 A HA 0.954 5.276 4.320 0.003 0.000 0.328 152 A C 0.134 177.648 177.584 -0.117 0.000 1.158 152 A CA -0.583 51.407 52.037 -0.077 0.000 0.821 152 A CB 0.898 19.850 19.000 -0.079 0.000 1.170 152 A HN 1.230 nan 8.150 nan 0.000 0.490 153 A N 1.489 124.253 122.820 -0.094 0.000 2.305 153 A HA 0.732 5.054 4.320 0.003 0.000 0.322 153 A C -0.327 177.185 177.584 -0.120 0.000 1.187 153 A CA -0.429 51.542 52.037 -0.110 0.000 0.825 153 A CB 0.176 19.151 19.000 -0.041 0.000 1.164 153 A HN 1.734 nan 8.150 nan 0.000 0.498 154 L N -0.026 121.081 121.223 -0.193 0.000 2.341 154 L HA 1.095 5.437 4.340 0.003 0.000 0.254 154 L C 0.029 176.836 176.870 -0.106 0.000 1.040 154 L CA -0.472 54.286 54.840 -0.136 0.000 0.837 154 L CB 1.838 43.782 42.059 -0.193 0.000 1.425 154 L HN 1.073 nan 8.230 nan 0.000 0.414 155 G N -1.137 107.735 108.800 0.118 0.000 2.489 155 G HA2 0.548 4.510 3.960 0.003 0.000 0.305 155 G HA3 0.548 4.510 3.960 0.003 0.000 0.305 155 G C -2.091 173.104 174.900 0.491 0.000 1.311 155 G CA -0.526 44.804 45.100 0.385 0.000 0.813 155 G HN 0.780 nan 8.290 nan 0.000 0.480 156 c N -0.170 118.708 118.600 0.462 0.000 2.441 156 c HA 0.640 5.212 4.570 0.003 0.000 0.318 156 c C -0.138 174.084 174.090 0.219 0.000 1.222 156 c CA -0.597 55.877 56.329 0.241 0.000 1.474 156 c CB 0.567 43.102 42.510 0.043 0.000 2.125 156 c HN 0.787 nan 8.230 nan 0.000 0.479 157 L N 5.032 126.386 121.223 0.218 0.000 2.315 157 L HA 0.521 4.863 4.340 0.003 0.000 0.283 157 L C -0.380 176.592 176.870 0.170 0.000 1.089 157 L CA 0.528 55.505 54.840 0.228 0.000 0.833 157 L CB 0.619 42.849 42.059 0.284 0.000 1.170 157 L HN 0.523 nan 8.230 nan 0.000 0.442 158 V N 6.372 126.375 119.914 0.148 0.000 2.294 158 V HA 0.407 4.529 4.120 0.003 0.000 0.272 158 V C 0.161 176.383 176.094 0.212 0.000 1.027 158 V CA -0.575 61.777 62.300 0.086 0.000 0.823 158 V CB 0.565 32.401 31.823 0.023 0.000 1.030 158 V HN 0.742 nan 8.190 nan 0.000 0.457 159 K N 2.947 123.456 120.400 0.183 0.000 2.259 159 K HA 0.449 4.771 4.320 0.003 0.000 0.252 159 K C -0.907 175.825 176.600 0.220 0.000 0.936 159 K CA -0.565 55.868 56.287 0.243 0.000 0.810 159 K CB 1.210 33.901 32.500 0.319 0.000 1.143 159 K HN 0.616 nan 8.250 nan 0.000 0.427 160 D N 2.238 122.737 120.400 0.166 0.000 2.872 160 D HA -0.206 4.436 4.640 0.003 0.000 0.248 160 D C -1.308 175.068 176.300 0.126 0.000 1.104 160 D CA 1.177 55.233 54.000 0.093 0.000 0.784 160 D CB -1.378 39.483 40.800 0.102 0.000 1.036 160 D HN 0.505 nan 8.370 nan 0.000 0.426 161 Y N -1.425 118.913 120.300 0.062 0.000 2.576 161 Y HA 0.820 5.372 4.550 0.003 0.000 0.346 161 Y C -1.219 174.823 175.900 0.237 0.000 1.018 161 Y CA -1.732 56.351 58.100 -0.028 0.000 1.050 161 Y CB 1.685 39.917 38.460 -0.381 0.000 1.280 161 Y HN -0.033 nan 8.280 nan 0.000 0.474 162 F N 3.447 123.513 119.950 0.193 0.000 2.654 162 F HA 0.627 5.156 4.527 0.003 0.000 0.314 162 F C -3.024 173.029 175.800 0.421 0.000 1.116 162 F CA -2.041 56.136 58.000 0.297 0.000 1.017 162 F CB 2.310 41.406 39.000 0.160 0.000 1.285 162 F HN 0.458 nan 8.300 nan 0.000 0.448 163 P HA 0.198 nan 4.420 nan 0.000 0.297 163 P C -0.815 176.458 177.300 -0.044 0.000 1.307 163 P CA -0.226 62.384 63.100 -0.817 0.000 0.773 163 P CB 0.887 32.056 31.700 -0.885 0.000 1.265 164 E N 0.339 120.367 120.200 -0.285 0.000 2.438 164 E HA 0.100 4.452 4.350 0.003 0.000 0.261 164 E C -1.756 174.788 176.600 -0.093 0.000 1.103 164 E CA -0.568 55.732 56.400 -0.167 0.000 0.959 164 E CB -0.524 28.957 29.700 -0.366 0.000 0.958 164 E HN 0.425 nan 8.360 nan 0.000 0.447 165 P HA 0.284 nan 4.420 nan 0.000 0.287 165 P C -0.830 176.461 177.300 -0.016 0.000 1.292 165 P CA -0.620 62.461 63.100 -0.032 0.000 0.879 165 P CB 1.351 33.019 31.700 -0.053 0.000 1.214 166 V N -2.526 117.335 119.914 -0.088 0.000 2.815 166 V HA 0.884 5.006 4.120 0.003 0.000 0.314 166 V C -0.076 175.951 176.094 -0.112 0.000 1.064 166 V CA -0.688 61.503 62.300 -0.182 0.000 0.952 166 V CB 1.171 32.702 31.823 -0.485 0.000 1.020 166 V HN 0.790 nan 8.190 nan 0.000 0.439 167 T N 0.104 114.593 114.554 -0.108 0.000 2.887 167 T HA 0.846 5.198 4.350 0.003 0.000 0.288 167 T C -0.724 173.914 174.700 -0.104 0.000 1.021 167 T CA -0.699 61.352 62.100 -0.081 0.000 1.000 167 T CB 1.623 70.452 68.868 -0.065 0.000 1.034 167 T HN 0.951 nan 8.240 nan 0.000 0.467 168 V N 2.340 122.201 119.914 -0.088 0.000 2.709 168 V HA 0.828 4.950 4.120 0.003 0.000 0.308 168 V C 0.026 176.048 176.094 -0.119 0.000 1.062 168 V CA -0.831 61.384 62.300 -0.142 0.000 0.901 168 V CB 1.800 33.539 31.823 -0.139 0.000 1.003 168 V HN 1.313 nan 8.190 nan 0.000 0.425 169 S N 1.895 117.474 115.700 -0.201 0.000 2.667 169 S HA 0.837 5.309 4.470 0.003 0.000 0.292 169 S C -1.788 172.629 174.600 -0.305 0.000 1.126 169 S CA -0.811 57.320 58.200 -0.115 0.000 0.881 169 S CB 1.939 65.110 63.200 -0.049 0.000 1.132 169 S HN 0.551 nan 8.310 nan 0.000 0.492 170 W N 0.786 122.093 121.300 0.012 0.000 2.656 170 W HA 0.545 5.207 4.660 0.004 0.000 0.327 170 W C -0.190 176.351 176.519 0.036 0.000 1.041 170 W CA -0.254 57.114 57.345 0.037 0.000 1.229 170 W CB 0.903 30.394 29.460 0.052 0.000 1.397 170 W HN 0.819 nan 8.180 nan 0.000 0.479 171 N N 1.997 120.837 118.700 0.233 0.000 2.714 171 N HA -0.241 4.501 4.740 0.003 0.000 0.252 171 N C 0.159 175.710 175.510 0.067 0.000 1.014 171 N CA 1.693 54.822 53.050 0.132 0.000 0.735 171 N CB -1.622 36.948 38.487 0.139 0.000 0.924 171 N HN 0.549 nan 8.380 nan 0.000 0.540 172 S N -2.814 112.903 115.700 0.028 0.000 3.587 172 S HA -0.149 4.323 4.470 0.003 0.000 0.337 172 S C 1.305 175.917 174.600 0.019 0.000 1.119 172 S CA 1.827 60.030 58.200 0.005 0.000 0.976 172 S CB -1.544 61.655 63.200 -0.001 0.000 0.922 172 S HN 1.648 nan 8.310 nan 0.000 0.503 173 G N -0.756 108.070 108.800 0.044 0.000 2.176 173 G HA2 -0.090 3.872 3.960 0.003 0.000 0.232 173 G HA3 -0.090 3.872 3.960 0.003 0.000 0.232 173 G C 0.814 175.750 174.900 0.060 0.000 0.986 173 G CA 0.901 46.031 45.100 0.050 0.000 0.643 173 G HN 1.604 nan 8.290 nan 0.000 0.522 174 A N -0.769 122.092 122.820 0.068 0.000 1.930 174 A HA 0.547 4.868 4.320 0.003 0.000 0.215 174 A C 1.291 178.919 177.584 0.073 0.000 1.176 174 A CA 1.650 53.721 52.037 0.057 0.000 0.632 174 A CB 0.004 19.030 19.000 0.044 0.000 0.819 174 A HN 1.264 nan 8.150 nan 0.000 0.445 175 L N 1.586 122.883 121.223 0.124 0.000 2.268 175 L HA 0.385 4.726 4.340 0.003 0.000 0.289 175 L C 1.073 178.016 176.870 0.121 0.000 1.064 175 L CA 0.985 55.905 54.840 0.133 0.000 0.824 175 L CB 0.794 42.983 42.059 0.218 0.000 1.202 175 L HN 0.365 nan 8.230 nan 0.000 0.433 176 T N -0.809 113.775 114.554 0.050 0.000 3.019 176 T HA 0.174 4.526 4.350 0.003 0.000 0.247 176 T C 0.890 175.563 174.700 -0.045 0.000 0.992 176 T CA 0.162 62.275 62.100 0.023 0.000 1.036 176 T CB -0.129 68.751 68.868 0.019 0.000 1.063 176 T HN 0.421 nan 8.240 nan 0.000 0.476 177 S N 0.842 116.509 115.700 -0.054 0.000 2.510 177 S HA 0.468 4.940 4.470 0.003 0.000 0.279 177 S C 1.477 175.984 174.600 -0.154 0.000 1.284 177 S CA 0.595 58.742 58.200 -0.087 0.000 1.059 177 S CB -0.186 62.983 63.200 -0.053 0.000 0.901 177 S HN 1.209 nan 8.310 nan 0.000 0.491 178 G N 2.929 111.600 108.800 -0.215 0.000 2.162 178 G HA2 -0.226 3.736 3.960 0.003 0.000 0.260 178 G HA3 -0.226 3.736 3.960 0.003 0.000 0.260 178 G C 0.126 174.737 174.900 -0.483 0.000 0.976 178 G CA 0.181 45.094 45.100 -0.311 0.000 0.655 178 G HN 0.799 nan 8.290 nan 0.000 0.533 179 V N 2.101 121.753 119.914 -0.436 0.000 2.583 179 V HA 0.508 4.630 4.120 0.003 0.000 0.287 179 V C 0.221 175.997 176.094 -0.529 0.000 1.051 179 V CA -0.383 61.688 62.300 -0.381 0.000 1.010 179 V CB 1.339 33.088 31.823 -0.124 0.000 0.988 179 V HN 0.359 nan 8.190 nan 0.000 0.478 180 H N 2.083 121.065 119.070 -0.146 0.000 2.906 180 H HA 0.354 4.912 4.556 0.002 0.000 0.324 180 H C -0.440 174.685 175.328 -0.338 0.000 0.973 180 H CA -0.469 55.401 56.048 -0.298 0.000 1.321 180 H CB 1.795 31.296 29.762 -0.435 0.000 1.535 180 H HN 0.546 nan 8.280 nan 0.000 0.518 181 T N 4.992 119.469 114.554 -0.129 0.000 2.753 181 T HA 0.258 4.610 4.350 0.003 0.000 0.297 181 T C 0.353 174.976 174.700 -0.128 0.000 0.981 181 T CA -0.481 61.590 62.100 -0.048 0.000 0.956 181 T CB -0.119 68.782 68.868 0.056 0.000 0.936 181 T HN 0.156 nan 8.240 nan 0.000 0.463 182 F N 4.392 124.424 119.950 0.137 0.000 2.484 182 F HA 0.312 4.841 4.527 0.002 0.000 0.360 182 F C -1.585 174.280 175.800 0.107 0.000 1.101 182 F CA -2.302 55.764 58.000 0.110 0.000 1.251 182 F CB -0.078 38.984 39.000 0.104 0.000 1.132 182 F HN 0.344 nan 8.300 nan 0.000 0.570 183 P HA 0.025 nan 4.420 nan 0.000 0.263 183 P C -0.736 176.705 177.300 0.236 0.000 1.175 183 P CA -0.132 63.090 63.100 0.204 0.000 0.761 183 P CB 0.298 32.100 31.700 0.171 0.000 0.794 184 A N 3.265 126.218 122.820 0.223 0.000 2.540 184 A HA 0.333 4.655 4.320 0.003 0.000 0.239 184 A C 0.327 178.079 177.584 0.279 0.000 1.061 184 A CA -0.092 52.113 52.037 0.280 0.000 0.758 184 A CB -0.381 18.784 19.000 0.275 0.000 0.991 184 A HN 0.483 nan 8.150 nan 0.000 0.502 185 V N 1.885 121.944 119.914 0.243 0.000 2.459 185 V HA 0.611 4.733 4.120 0.003 0.000 0.295 185 V C -0.158 175.990 176.094 0.091 0.000 1.029 185 V CA -1.131 61.268 62.300 0.164 0.000 0.874 185 V CB 1.174 33.046 31.823 0.082 0.000 0.985 185 V HN 0.798 nan 8.190 nan 0.000 0.438 186 L N 5.192 126.399 121.223 -0.027 0.000 2.433 186 L HA 0.350 4.692 4.340 0.003 0.000 0.275 186 L C 0.586 177.349 176.870 -0.178 0.000 1.128 186 L CA 0.788 55.434 54.840 -0.323 0.000 0.875 186 L CB 0.228 42.059 42.059 -0.380 0.000 1.171 186 L HN 0.907 nan 8.230 nan 0.000 0.463 187 Q N 1.912 121.603 119.800 -0.182 0.000 2.407 187 Q HA 0.181 4.523 4.340 0.003 0.000 0.214 187 Q C 1.332 177.262 176.000 -0.116 0.000 1.043 187 Q CA 0.335 56.073 55.803 -0.109 0.000 0.983 187 Q CB 0.584 29.274 28.738 -0.080 0.000 1.211 187 Q HN 0.800 nan 8.270 nan 0.000 0.564 188 S N -0.751 114.901 115.700 -0.080 0.000 2.423 188 S HA -0.159 4.313 4.470 0.003 0.000 0.231 188 S C 1.754 176.301 174.600 -0.088 0.000 1.014 188 S CA 1.170 59.325 58.200 -0.075 0.000 0.965 188 S CB -0.388 62.781 63.200 -0.052 0.000 0.785 188 S HN 0.640 nan 8.310 nan 0.000 0.495 189 S N 0.936 116.581 115.700 -0.092 0.000 2.507 189 S HA 0.279 4.751 4.470 0.003 0.000 0.235 189 S C 1.728 176.235 174.600 -0.155 0.000 0.988 189 S CA 0.588 58.727 58.200 -0.103 0.000 0.944 189 S CB -1.131 62.020 63.200 -0.080 0.000 0.762 189 S HN 1.537 nan 8.310 nan 0.000 0.526 190 G N 0.561 109.246 108.800 -0.193 0.000 2.143 190 G HA2 -0.225 3.737 3.960 0.003 0.000 0.248 190 G HA3 -0.225 3.737 3.960 0.003 0.000 0.248 190 G C -0.183 174.520 174.900 -0.330 0.000 0.991 190 G CA 0.329 45.264 45.100 -0.276 0.000 0.689 190 G HN 0.555 nan 8.290 nan 0.000 0.522 191 L N 0.172 121.243 121.223 -0.252 0.000 2.313 191 L HA 0.546 4.888 4.340 0.003 0.000 0.283 191 L C 0.504 177.210 176.870 -0.273 0.000 1.013 191 L CA -1.459 53.276 54.840 -0.175 0.000 0.816 191 L CB 0.991 43.002 42.059 -0.081 0.000 1.236 191 L HN 0.102 nan 8.230 nan 0.000 0.419 192 Y N 1.427 121.537 120.300 -0.316 0.000 2.457 192 Y HA 0.168 4.720 4.550 0.003 0.000 0.341 192 Y C 0.799 176.427 175.900 -0.454 0.000 1.240 192 Y CA 0.556 58.352 58.100 -0.506 0.000 1.437 192 Y CB 0.898 38.783 38.460 -0.958 0.000 1.328 192 Y HN 0.488 nan 8.280 nan 0.000 0.588 193 S N 2.058 117.783 115.700 0.041 0.000 2.546 193 S HA 0.803 5.275 4.470 0.003 0.000 0.274 193 S C -1.599 173.170 174.600 0.282 0.000 1.121 193 S CA -0.803 57.517 58.200 0.201 0.000 0.887 193 S CB 1.658 64.939 63.200 0.136 0.000 1.094 193 S HN 0.515 nan 8.310 nan 0.000 0.474 194 L N -0.819 120.597 121.223 0.322 0.000 2.600 194 L HA 0.923 5.264 4.340 0.003 0.000 0.257 194 L C -0.775 176.251 176.870 0.260 0.000 1.048 194 L CA -0.543 54.466 54.840 0.283 0.000 0.869 194 L CB 1.458 43.703 42.059 0.311 0.000 1.482 194 L HN 0.449 nan 8.230 nan 0.000 0.408 195 S N -0.036 115.849 115.700 0.308 0.000 2.532 195 S HA 0.786 5.258 4.470 0.003 0.000 0.301 195 S C -0.875 173.989 174.600 0.440 0.000 1.083 195 S CA -0.577 57.825 58.200 0.337 0.000 1.025 195 S CB 1.696 65.075 63.200 0.298 0.000 1.056 195 S HN 0.811 nan 8.310 nan 0.000 0.494 196 S N 1.956 117.879 115.700 0.372 0.000 2.478 196 S HA 0.717 5.189 4.470 0.003 0.000 0.312 196 S C -0.416 174.473 174.600 0.482 0.000 1.094 196 S CA -0.643 57.798 58.200 0.402 0.000 1.081 196 S CB 0.324 63.766 63.200 0.403 0.000 1.007 196 S HN 0.639 nan 8.310 nan 0.000 0.475 197 V N 2.617 122.715 119.914 0.306 0.000 2.994 197 V HA 0.990 5.112 4.120 0.003 0.000 0.318 197 V C -0.488 175.478 176.094 -0.215 0.000 1.085 197 V CA -0.709 61.658 62.300 0.111 0.000 0.998 197 V CB 1.588 33.521 31.823 0.184 0.000 1.063 197 V HN 0.664 nan 8.190 nan 0.000 0.447 198 V N 1.769 121.425 119.914 -0.429 0.000 2.817 198 V HA 0.673 4.795 4.120 0.003 0.000 0.303 198 V C -0.123 175.727 176.094 -0.407 0.000 1.151 198 V CA 0.505 62.472 62.300 -0.555 0.000 0.929 198 V CB 2.509 33.743 31.823 -0.981 0.000 1.030 198 V HN 1.463 nan 8.190 nan 0.000 0.427 199 T N 3.915 118.300 114.554 -0.282 0.000 2.875 199 T HA 0.863 5.214 4.350 0.003 0.000 0.284 199 T C -0.309 174.256 174.700 -0.225 0.000 0.995 199 T CA -0.133 61.838 62.100 -0.214 0.000 1.060 199 T CB 1.554 70.355 68.868 -0.112 0.000 0.967 199 T HN 1.606 nan 8.240 nan 0.000 0.476 200 V N -1.614 118.176 119.914 -0.206 0.000 3.206 200 V HA 0.789 4.911 4.120 0.003 0.000 0.305 200 V C -3.246 172.798 176.094 -0.083 0.000 1.257 200 V CA -3.164 59.044 62.300 -0.155 0.000 1.057 200 V CB 1.263 32.931 31.823 -0.258 0.000 1.075 200 V HN 0.666 nan 8.190 nan 0.000 0.443 201 P HA 0.229 nan 4.420 nan 0.000 0.271 201 P C 0.842 178.143 177.300 0.001 0.000 1.216 201 P CA 0.405 63.501 63.100 -0.006 0.000 0.771 201 P CB 1.223 32.933 31.700 0.017 0.000 0.864 202 S N 2.419 118.117 115.700 -0.005 0.000 2.399 202 S HA -0.133 4.338 4.470 0.003 0.000 0.231 202 S C 1.789 176.403 174.600 0.024 0.000 1.022 202 S CA 1.834 60.036 58.200 0.003 0.000 0.983 202 S CB -0.727 62.472 63.200 -0.002 0.000 0.803 202 S HN 0.574 nan 8.310 nan 0.000 0.480 203 S N 0.946 116.661 115.700 0.025 0.000 2.447 203 S HA -0.061 4.411 4.470 0.003 0.000 0.233 203 S C 1.884 176.512 174.600 0.046 0.000 1.006 203 S CA 1.206 59.424 58.200 0.030 0.000 0.957 203 S CB -0.641 62.572 63.200 0.022 0.000 0.773 203 S HN 0.677 nan 8.310 nan 0.000 0.507 204 S N 1.352 117.094 115.700 0.071 0.000 2.528 204 S HA 0.235 4.707 4.470 0.003 0.000 0.219 204 S C 1.697 176.394 174.600 0.161 0.000 0.985 204 S CA -0.030 58.235 58.200 0.107 0.000 0.914 204 S CB -0.718 62.575 63.200 0.155 0.000 0.776 204 S HN 0.504 nan 8.310 nan 0.000 0.526 205 L N 1.188 122.503 121.223 0.155 0.000 2.131 205 L HA 0.010 4.351 4.340 0.003 0.000 0.210 205 L C 2.844 179.788 176.870 0.123 0.000 1.092 205 L CA 1.295 56.243 54.840 0.179 0.000 0.759 205 L CB -0.949 41.170 42.059 0.099 0.000 0.903 205 L HN 0.566 nan 8.230 nan 0.000 0.435 206 G N -1.029 107.817 108.800 0.076 0.000 2.448 206 G HA2 -0.186 3.776 3.960 0.003 0.000 0.218 206 G HA3 -0.186 3.776 3.960 0.003 0.000 0.218 206 G C 1.565 176.484 174.900 0.032 0.000 1.135 206 G CA 1.177 46.306 45.100 0.049 0.000 0.784 206 G HN 0.459 nan 8.290 nan 0.000 0.543 207 T N -3.433 111.135 114.554 0.024 0.000 2.971 207 T HA 0.319 4.671 4.350 0.003 0.000 0.252 207 T C 0.752 175.426 174.700 -0.043 0.000 1.022 207 T CA -0.113 61.985 62.100 -0.004 0.000 0.980 207 T CB 0.472 69.340 68.868 -0.001 0.000 1.044 207 T HN 0.161 nan 8.240 nan 0.000 0.501 208 Q N 1.627 121.383 119.800 -0.074 0.000 2.274 208 Q HA 0.561 4.903 4.340 0.003 0.000 0.260 208 Q C -1.146 174.636 176.000 -0.363 0.000 0.974 208 Q CA -0.199 55.457 55.803 -0.246 0.000 0.876 208 Q CB 1.751 30.290 28.738 -0.333 0.000 1.297 208 Q HN 0.168 nan 8.270 nan 0.000 0.446 209 T N 3.745 118.070 114.554 -0.381 0.000 2.799 209 T HA 0.425 4.777 4.350 0.003 0.000 0.286 209 T C -1.254 173.199 174.700 -0.413 0.000 0.973 209 T CA -0.061 61.886 62.100 -0.256 0.000 1.035 209 T CB 0.210 69.019 68.868 -0.099 0.000 0.932 209 T HN 0.344 nan 8.240 nan 0.000 0.469 210 Y N 2.750 123.120 120.300 0.116 0.000 2.326 210 Y HA 0.595 5.147 4.550 0.003 0.000 0.331 210 Y C 0.028 176.088 175.900 0.267 0.000 0.962 210 Y CA -1.134 57.092 58.100 0.210 0.000 1.167 210 Y CB 0.901 39.468 38.460 0.177 0.000 1.148 210 Y HN 0.456 nan 8.280 nan 0.000 0.463 211 I N 3.862 124.677 120.570 0.408 0.000 2.478 211 I HA 0.354 4.526 4.170 0.003 0.000 0.287 211 I C -0.583 175.491 176.117 -0.072 0.000 1.042 211 I CA -0.923 60.472 61.300 0.158 0.000 1.067 211 I CB 1.386 39.417 38.000 0.052 0.000 1.233 211 I HN 0.638 nan 8.210 nan 0.000 0.431 212 c N 2.996 121.271 118.600 -0.542 0.000 2.452 212 c HA 0.561 5.133 4.570 0.003 0.000 0.379 212 c C -0.054 173.726 174.090 -0.517 0.000 1.275 212 c CA -0.706 54.962 56.329 -1.101 0.000 2.056 212 c CB -0.553 41.140 42.510 -1.362 0.000 2.506 212 c HN 0.849 nan 8.230 nan 0.000 0.560 213 N N 2.027 120.456 118.700 -0.453 0.000 2.511 213 N HA 0.518 5.260 4.740 0.003 0.000 0.249 213 N C -1.156 174.215 175.510 -0.231 0.000 0.971 213 N CA -0.538 52.359 53.050 -0.254 0.000 0.938 213 N CB 1.647 40.034 38.487 -0.168 0.000 1.131 213 N HN 0.607 nan 8.380 nan 0.000 0.505 214 V N 2.177 121.972 119.914 -0.199 0.000 2.370 214 V HA 0.290 4.412 4.120 0.003 0.000 0.279 214 V C -0.137 175.881 176.094 -0.127 0.000 1.029 214 V CA -0.709 61.486 62.300 -0.176 0.000 0.870 214 V CB 0.995 32.707 31.823 -0.185 0.000 0.984 214 V HN 0.711 nan 8.190 nan 0.000 0.451 215 N N 2.121 120.753 118.700 -0.113 0.000 2.443 215 N HA 0.318 5.060 4.740 0.003 0.000 0.269 215 N C -0.743 174.732 175.510 -0.059 0.000 0.985 215 N CA -0.514 52.489 53.050 -0.079 0.000 0.921 215 N CB 0.682 39.124 38.487 -0.076 0.000 1.195 215 N HN 0.830 nan 8.380 nan 0.000 0.492 216 H N 3.150 122.126 119.070 -0.156 0.000 2.643 216 H HA 0.140 4.698 4.556 0.004 0.000 0.259 216 H C 0.296 175.569 175.328 -0.092 0.000 1.298 216 H CA -0.291 55.661 56.048 -0.161 0.000 1.301 216 H CB 0.568 30.221 29.762 -0.182 0.000 1.422 216 H HN 0.342 nan 8.280 nan 0.000 0.521 217 K N 2.786 123.018 120.400 -0.279 0.000 2.063 217 K HA -0.049 4.273 4.320 0.003 0.000 0.208 217 K C -1.049 175.367 176.600 -0.307 0.000 1.048 217 K CA 1.182 57.332 56.287 -0.228 0.000 0.928 217 K CB -1.058 31.346 32.500 -0.159 0.000 0.713 217 K HN 0.616 nan 8.250 nan 0.000 0.442 218 P HA -0.158 nan 4.420 nan 0.000 0.216 218 P C 1.296 178.461 177.300 -0.225 0.000 1.150 218 P CA 1.900 64.773 63.100 -0.378 0.000 0.843 218 P CB -0.150 31.281 31.700 -0.450 0.000 0.787 219 S N -2.775 112.789 115.700 -0.226 0.000 2.557 219 S HA 0.135 4.607 4.470 0.003 0.000 0.223 219 S C 0.807 175.425 174.600 0.030 0.000 0.969 219 S CA 0.072 58.308 58.200 0.060 0.000 0.927 219 S CB -1.161 62.235 63.200 0.326 0.000 0.806 219 S HN 0.041 nan 8.310 nan 0.000 0.489 220 N N 1.065 119.741 118.700 -0.041 0.000 2.727 220 N HA -0.156 4.586 4.740 0.003 0.000 0.249 220 N C -1.215 174.295 175.510 0.000 0.000 1.048 220 N CA 1.149 54.182 53.050 -0.028 0.000 0.714 220 N CB -1.839 36.637 38.487 -0.018 0.000 0.959 220 N HN 0.498 nan 8.380 nan 0.000 0.544 221 T N 1.142 115.710 114.554 0.024 0.000 2.772 221 T HA 0.331 4.682 4.350 0.003 0.000 0.288 221 T C 0.038 174.736 174.700 -0.003 0.000 0.994 221 T CA -0.552 61.567 62.100 0.031 0.000 0.951 221 T CB 1.291 70.206 68.868 0.078 0.000 0.933 221 T HN 0.254 nan 8.240 nan 0.000 0.447 222 K N 3.170 123.555 120.400 -0.025 0.000 2.358 222 K HA 0.671 4.993 4.320 0.003 0.000 0.260 222 K C -1.352 175.214 176.600 -0.057 0.000 0.956 222 K CA -0.600 55.659 56.287 -0.047 0.000 0.834 222 K CB 0.973 33.446 32.500 -0.045 0.000 1.102 222 K HN 0.350 nan 8.250 nan 0.000 0.431 223 V N 3.150 123.015 119.914 -0.081 0.000 2.709 223 V HA 0.385 4.507 4.120 0.003 0.000 0.308 223 V C -1.072 174.957 176.094 -0.109 0.000 1.062 223 V CA -1.031 61.215 62.300 -0.091 0.000 0.901 223 V CB 2.018 33.774 31.823 -0.111 0.000 1.003 223 V HN 0.779 nan 8.190 nan 0.000 0.425 224 D N 3.037 123.383 120.400 -0.091 0.000 2.375 224 D HA 0.555 5.197 4.640 0.003 0.000 0.247 224 D C -0.573 175.681 176.300 -0.078 0.000 1.061 224 D CA -0.530 53.412 54.000 -0.097 0.000 0.834 224 D CB 2.622 43.380 40.800 -0.070 0.000 1.247 224 D HN 0.498 nan 8.370 nan 0.000 0.489 225 K N 0.654 121.002 120.400 -0.088 0.000 2.463 225 K HA 0.505 4.826 4.320 0.003 0.000 0.255 225 K C -0.611 175.994 176.600 0.008 0.000 0.942 225 K CA -0.726 55.537 56.287 -0.040 0.000 0.814 225 K CB 0.942 33.412 32.500 -0.049 0.000 1.122 225 K HN 0.258 nan 8.250 nan 0.000 0.425 226 K N 2.619 123.045 120.400 0.044 0.000 2.349 226 K HA 0.356 4.677 4.320 0.003 0.000 0.288 226 K C -0.497 176.182 176.600 0.133 0.000 1.058 226 K CA -0.332 56.012 56.287 0.094 0.000 0.953 226 K CB 0.612 33.155 32.500 0.073 0.000 0.997 226 K HN 0.435 nan 8.250 nan 0.000 0.477 227 V N 4.645 124.685 119.914 0.210 0.000 2.347 227 V HA 0.370 4.492 4.120 0.003 0.000 0.280 227 V C 0.119 176.340 176.094 0.211 0.000 1.021 227 V CA -0.648 61.785 62.300 0.222 0.000 0.847 227 V CB 0.589 32.594 31.823 0.303 0.000 0.990 227 V HN 1.023 nan 8.190 nan 0.000 0.444 228 E N 5.389 125.679 120.200 0.151 0.000 2.359 228 E HA 0.715 5.067 4.350 0.003 0.000 0.266 228 E C -2.913 173.744 176.600 0.096 0.000 0.920 228 E CA -2.247 54.232 56.400 0.131 0.000 0.788 228 E CB 1.727 31.491 29.700 0.107 0.000 1.279 228 E HN 0.337 nan 8.360 nan 0.000 0.438 229 P HA 0.000 nan 4.420 nan 0.000 0.216 229 P CA 0.000 63.135 63.100 0.058 0.000 0.800 229 P CB 0.000 31.730 31.700 0.051 0.000 0.726