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 1vlf_1_T DATA FIRST_RESID 1 DATA SEQUENCE MEQYYMVIDV AKCQDCNNCF MGCMDEHELN EWPGYTASMQ RGHRWMNIER DATA SEQUENCE RERGTYPRND INYRPTPCMH CENAPCVAKG NGAVYQREDG IVLIDPEKAK DATA SEQUENCE GKKELLDTCP YGVMYWNEEE NVAQKCTMCA HLLDDESWAP KMPRCAHNCG DATA SEQUENCE SFVYEFLKTT PEAMAKKVEE EGLEVIKPEL GTKPRVYYKN LYRFEKNYVT DATA SEQUENCE AGILVQGDCF EGAKVVLKSG GKEVASAETN FFGEFKFDAL DNGEYTVEID DATA SEQUENCE ADGKSYSDTV VIDDKSVDLG FIKL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.277 176.300 -0.038 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.024 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 E N 2.426 122.583 120.200 -0.071 0.000 2.289 2 E HA 0.316 4.667 4.350 0.001 0.000 0.278 2 E C -0.907 175.575 176.600 -0.196 0.000 1.032 2 E CA 0.064 56.404 56.400 -0.100 0.000 0.854 2 E CB 1.099 30.729 29.700 -0.117 0.000 1.046 2 E HN 0.631 nan 8.360 nan 0.000 0.409 3 Q N 2.247 121.940 119.800 -0.178 0.000 2.297 3 Q HA 0.306 4.646 4.340 0.001 0.000 0.268 3 Q C -1.176 174.514 176.000 -0.517 0.000 1.045 3 Q CA -0.860 54.731 55.803 -0.354 0.000 0.861 3 Q CB 1.662 30.193 28.738 -0.345 0.000 1.344 3 Q HN 0.548 nan 8.270 nan 0.000 0.452 4 Y N 0.325 120.352 120.300 -0.455 0.000 2.301 4 Y HA 0.349 4.900 4.550 0.001 0.000 0.325 4 Y C -0.670 174.781 175.900 -0.747 0.000 1.203 4 Y CA -0.095 57.701 58.100 -0.506 0.000 1.255 4 Y CB 0.788 39.056 38.460 -0.319 0.000 1.232 4 Y HN 0.466 nan 8.280 nan 0.000 0.501 5 Y N 1.975 122.180 120.300 -0.158 0.000 2.562 5 Y HA 0.502 5.053 4.550 0.001 0.000 0.345 5 Y C -0.504 175.334 175.900 -0.103 0.000 1.045 5 Y CA -1.207 56.863 58.100 -0.051 0.000 1.028 5 Y CB 2.175 40.628 38.460 -0.011 0.000 1.297 5 Y HN 0.438 nan 8.280 nan 0.000 0.463 6 M N 2.730 122.474 119.600 0.241 0.000 2.327 6 M HA 0.743 5.223 4.480 0.001 0.000 0.298 6 M C -2.244 174.174 176.300 0.197 0.000 1.065 6 M CA -0.816 54.635 55.300 0.251 0.000 0.916 6 M CB 1.495 34.282 32.600 0.312 0.000 1.630 6 M HN 0.482 nan 8.290 nan 0.000 0.442 7 V N 6.242 126.253 119.914 0.161 0.000 2.409 7 V HA 0.525 4.646 4.120 0.001 0.000 0.291 7 V C -0.499 175.599 176.094 0.006 0.000 1.020 7 V CA -0.523 61.819 62.300 0.070 0.000 0.848 7 V CB 1.729 33.588 31.823 0.060 0.000 0.990 7 V HN 0.765 nan 8.190 nan 0.000 0.430 8 I N 3.669 124.150 120.570 -0.148 0.000 2.362 8 I HA 0.378 4.548 4.170 0.001 0.000 0.289 8 I C -0.541 175.550 176.117 -0.044 0.000 0.994 8 I CA -0.387 60.790 61.300 -0.205 0.000 1.158 8 I CB 1.814 39.618 38.000 -0.327 0.000 1.315 8 I HN 0.506 nan 8.210 nan 0.000 0.451 9 D N 6.152 126.528 120.400 -0.040 0.000 2.380 9 D HA 0.155 4.795 4.640 0.001 0.000 0.230 9 D C 0.897 177.217 176.300 0.033 0.000 1.154 9 D CA -0.204 53.815 54.000 0.031 0.000 0.859 9 D CB 1.737 42.561 40.800 0.039 0.000 1.045 9 D HN 0.247 nan 8.370 nan 0.000 0.495 10 V N 4.085 124.039 119.914 0.066 0.000 2.490 10 V HA -0.231 3.889 4.120 0.001 0.000 0.250 10 V C 2.403 178.515 176.094 0.029 0.000 1.061 10 V CA 2.051 64.377 62.300 0.043 0.000 1.064 10 V CB -0.598 31.230 31.823 0.007 0.000 0.670 10 V HN 0.693 nan 8.190 nan 0.000 0.461 11 A N -0.740 122.084 122.820 0.006 0.000 2.172 11 A HA -0.154 4.167 4.320 0.001 0.000 0.216 11 A C 2.148 179.766 177.584 0.055 0.000 1.154 11 A CA 1.380 53.425 52.037 0.013 0.000 0.701 11 A CB -0.286 18.724 19.000 0.017 0.000 0.789 11 A HN 0.578 nan 8.150 nan 0.000 0.465 12 K N -1.773 118.666 120.400 0.064 0.000 2.355 12 K HA 0.143 4.463 4.320 0.001 0.000 0.198 12 K C -0.046 176.608 176.600 0.091 0.000 1.039 12 K CA -0.289 56.048 56.287 0.084 0.000 1.075 12 K CB 0.161 32.718 32.500 0.094 0.000 0.870 12 K HN 0.375 nan 8.250 nan 0.000 0.540 13 C N 2.727 122.086 119.300 0.099 0.000 2.637 13 C HA 0.045 4.505 4.460 0.001 0.000 0.418 13 C C 1.452 176.553 174.990 0.185 0.000 1.319 13 C CA 0.071 59.160 59.018 0.118 0.000 1.949 13 C CB -0.050 27.793 27.740 0.171 0.000 2.639 13 C HN 0.571 nan 8.230 nan 0.000 0.594 14 Q N 1.620 121.453 119.800 0.055 0.000 2.164 14 Q HA 0.204 4.544 4.340 0.001 0.000 0.226 14 Q C 0.195 176.008 176.000 -0.311 0.000 0.813 14 Q CA 0.236 56.047 55.803 0.013 0.000 0.978 14 Q CB 0.087 28.849 28.738 0.041 0.000 1.149 14 Q HN 0.749 nan 8.270 nan 0.000 0.489 15 D N 0.324 120.450 120.400 -0.457 0.000 2.800 15 D HA -0.199 4.441 4.640 0.001 0.000 0.232 15 D C 0.535 176.681 176.300 -0.256 0.000 1.137 15 D CA 1.022 54.681 54.000 -0.568 0.000 0.718 15 D CB -1.417 38.574 40.800 -1.347 0.000 1.084 15 D HN 0.669 nan 8.370 nan 0.000 0.432 16 C N -1.394 117.831 119.300 -0.124 0.000 2.472 16 C HA 0.195 4.655 4.460 0.001 0.000 0.278 16 C C 1.472 176.454 174.990 -0.013 0.000 1.447 16 C CA 0.287 59.273 59.018 -0.053 0.000 1.773 16 C CB -0.904 26.821 27.740 -0.024 0.000 1.793 16 C HN 0.627 nan 8.230 nan 0.000 0.544 17 N N 1.145 119.847 118.700 0.004 0.000 2.776 17 N HA -0.183 4.558 4.740 0.001 0.000 0.250 17 N C 0.080 175.648 175.510 0.098 0.000 1.112 17 N CA 0.838 53.941 53.050 0.090 0.000 0.733 17 N CB -1.430 37.141 38.487 0.139 0.000 1.097 17 N HN 0.640 nan 8.380 nan 0.000 0.558 18 N N 0.448 119.181 118.700 0.055 0.000 2.223 18 N HA -0.045 4.695 4.740 0.001 0.000 0.185 18 N C 1.798 177.335 175.510 0.045 0.000 1.016 18 N CA 1.609 54.675 53.050 0.027 0.000 0.863 18 N CB -0.270 38.218 38.487 0.002 0.000 0.983 18 N HN 0.494 nan 8.380 nan 0.000 0.429 19 C N 0.096 119.458 119.300 0.102 0.000 2.440 19 C HA -0.115 4.345 4.460 0.001 0.000 0.282 19 C C 2.361 177.437 174.990 0.143 0.000 1.223 19 C CA 0.088 59.173 59.018 0.111 0.000 1.744 19 C CB -1.638 26.222 27.740 0.199 0.000 2.061 19 C HN 0.370 nan 8.230 nan 0.000 0.456 20 F N 1.579 121.536 119.950 0.012 0.000 2.063 20 F HA -0.224 4.304 4.527 0.000 0.000 0.298 20 F C 2.349 178.125 175.800 -0.040 0.000 1.109 20 F CA 1.959 59.953 58.000 -0.009 0.000 1.212 20 F CB -0.782 38.213 39.000 -0.009 0.000 0.973 20 F HN 0.061 nan 8.300 nan 0.000 0.480 21 M N 0.677 120.198 119.600 -0.133 0.000 2.202 21 M HA -0.058 4.422 4.480 0.001 0.000 0.262 21 M C 2.523 178.713 176.300 -0.184 0.000 1.063 21 M CA 1.455 56.605 55.300 -0.251 0.000 1.097 21 M CB -2.025 30.497 32.600 -0.131 0.000 1.382 21 M HN 0.247 nan 8.290 nan 0.000 0.413 22 G N -1.290 107.455 108.800 -0.091 0.000 2.421 22 G HA2 -0.214 3.746 3.960 0.001 0.000 0.216 22 G HA3 -0.214 3.746 3.960 0.001 0.000 0.216 22 G C 1.767 176.609 174.900 -0.098 0.000 1.171 22 G CA 1.068 46.121 45.100 -0.077 0.000 0.775 22 G HN 0.498 nan 8.290 nan 0.000 0.543 23 C N 0.574 119.849 119.300 -0.042 0.000 2.436 23 C HA 0.007 4.467 4.460 0.001 0.000 0.277 23 C C 3.087 178.011 174.990 -0.111 0.000 1.241 23 C CA 1.189 60.230 59.018 0.038 0.000 1.721 23 C CB -0.797 27.008 27.740 0.108 0.000 2.043 23 C HN 0.466 nan 8.230 nan 0.000 0.472 24 M N 0.379 119.828 119.600 -0.251 0.000 2.082 24 M HA -0.199 4.282 4.480 0.001 0.000 0.258 24 M C 1.851 178.015 176.300 -0.226 0.000 1.069 24 M CA 2.234 57.348 55.300 -0.310 0.000 1.102 24 M CB -1.094 31.237 32.600 -0.449 0.000 1.336 24 M HN 0.426 nan 8.290 nan 0.000 0.404 25 D N 0.299 120.577 120.400 -0.203 0.000 2.123 25 D HA -0.211 4.430 4.640 0.001 0.000 0.196 25 D C 1.841 178.052 176.300 -0.148 0.000 0.992 25 D CA 1.564 55.471 54.000 -0.155 0.000 0.833 25 D CB 0.053 40.777 40.800 -0.127 0.000 0.954 25 D HN 0.285 nan 8.370 nan 0.000 0.455 26 E N -1.323 118.746 120.200 -0.218 0.000 2.170 26 E HA -0.072 4.279 4.350 0.001 0.000 0.191 26 E C 1.416 177.844 176.600 -0.287 0.000 0.981 26 E CA 1.144 57.362 56.400 -0.304 0.000 0.830 26 E CB 0.054 29.410 29.700 -0.572 0.000 0.775 26 E HN 0.481 nan 8.360 nan 0.000 0.470 27 H N -1.415 117.661 119.070 0.010 0.000 3.058 27 H HA 0.175 4.731 4.556 0.001 0.000 0.258 27 H C 1.388 176.621 175.328 -0.159 0.000 1.015 27 H CA 0.309 56.347 56.048 -0.017 0.000 1.210 27 H CB 0.441 30.113 29.762 -0.149 0.000 1.481 27 H HN 0.132 nan 8.280 nan 0.000 0.492 28 E N 1.539 121.665 120.200 -0.124 0.000 2.106 28 E HA -0.047 4.304 4.350 0.001 0.000 0.192 28 E C 1.615 178.130 176.600 -0.141 0.000 0.984 28 E CA 0.573 56.872 56.400 -0.169 0.000 0.806 28 E CB 0.213 29.789 29.700 -0.208 0.000 0.750 28 E HN 0.360 nan 8.360 nan 0.000 0.458 29 L N 0.708 121.848 121.223 -0.138 0.000 2.693 29 L HA 0.150 4.491 4.340 0.001 0.000 0.235 29 L C -0.133 176.622 176.870 -0.191 0.000 1.127 29 L CA -0.061 54.693 54.840 -0.144 0.000 0.914 29 L CB 0.310 42.293 42.059 -0.127 0.000 1.193 29 L HN -0.090 nan 8.230 nan 0.000 0.502 30 N N 0.502 119.061 118.700 -0.234 0.000 2.335 30 N HA 0.358 5.098 4.740 0.001 0.000 0.304 30 N C -0.933 174.229 175.510 -0.580 0.000 1.135 30 N CA -0.396 52.373 53.050 -0.468 0.000 0.817 30 N CB 1.771 39.907 38.487 -0.585 0.000 1.294 30 N HN 0.016 nan 8.380 nan 0.000 0.497 31 E N 0.340 120.086 120.200 -0.757 0.000 2.199 31 E HA 0.351 4.702 4.350 0.001 0.000 0.269 31 E C -0.937 175.189 176.600 -0.790 0.000 0.899 31 E CA -0.511 55.565 56.400 -0.540 0.000 0.772 31 E CB 1.772 31.303 29.700 -0.282 0.000 1.155 31 E HN 0.420 nan 8.360 nan 0.000 0.408 32 W N 3.545 124.837 121.300 -0.013 0.000 2.443 32 W HA 0.309 4.969 4.660 0.001 0.000 0.303 32 W C -2.296 174.309 176.519 0.143 0.000 0.991 32 W CA -2.181 55.169 57.345 0.007 0.000 1.522 32 W CB 0.998 30.336 29.460 -0.203 0.000 1.315 32 W HN 0.306 nan 8.180 nan 0.000 0.419 33 P HA -0.046 nan 4.420 nan 0.000 0.257 33 P C 1.044 178.433 177.300 0.148 0.000 1.162 33 P CA 2.138 65.337 63.100 0.165 0.000 0.762 33 P CB 0.381 32.154 31.700 0.121 0.000 0.753 34 G N 1.729 110.552 108.800 0.039 0.000 2.225 34 G HA2 -0.348 3.613 3.960 0.001 0.000 0.254 34 G HA3 -0.348 3.613 3.960 0.001 0.000 0.254 34 G C 0.589 175.362 174.900 -0.213 0.000 0.988 34 G CA 0.161 45.185 45.100 -0.127 0.000 0.625 34 G HN 0.503 nan 8.290 nan 0.000 0.527 35 Y N -0.286 120.097 120.300 0.139 0.000 2.569 35 Y HA 0.559 5.109 4.550 0.001 0.000 0.278 35 Y C 1.508 177.461 175.900 0.089 0.000 1.130 35 Y CA 1.067 59.243 58.100 0.126 0.000 1.280 35 Y CB 0.843 39.388 38.460 0.142 0.000 1.379 35 Y HN 0.408 nan 8.280 nan 0.000 0.508 36 T N -0.570 114.166 114.554 0.304 0.000 2.893 36 T HA 0.664 5.015 4.350 0.001 0.000 0.337 36 T C -1.347 173.469 174.700 0.192 0.000 1.587 36 T CA -0.380 61.839 62.100 0.198 0.000 1.066 36 T CB 0.695 69.673 68.868 0.184 0.000 1.414 36 T HN 0.299 nan 8.240 nan 0.000 0.488 37 A N 2.112 125.009 122.820 0.128 0.000 2.249 37 A HA 0.771 5.092 4.320 0.001 0.000 0.281 37 A C 0.807 178.460 177.584 0.116 0.000 1.127 37 A CA 0.082 52.161 52.037 0.071 0.000 0.833 37 A CB -0.086 18.930 19.000 0.026 0.000 1.140 37 A HN 1.670 nan 8.150 nan 0.000 0.502 38 S N 0.248 115.964 115.700 0.027 0.000 2.560 38 S HA 0.304 4.775 4.470 0.001 0.000 0.284 38 S C 0.350 174.980 174.600 0.049 0.000 1.327 38 S CA -0.235 57.974 58.200 0.015 0.000 1.055 38 S CB -0.025 63.129 63.200 -0.076 0.000 0.868 38 S HN 0.819 nan 8.310 nan 0.000 0.506 39 M N 2.186 121.780 119.600 -0.009 0.000 2.245 39 M HA 0.106 4.587 4.480 0.001 0.000 0.330 39 M C 0.129 176.300 176.300 -0.216 0.000 1.098 39 M CA -0.024 55.191 55.300 -0.141 0.000 1.172 39 M CB 0.529 32.748 32.600 -0.635 0.000 1.467 39 M HN 0.930 nan 8.290 nan 0.000 0.454 40 Q N 3.656 123.248 119.800 -0.347 0.000 2.257 40 Q HA 0.297 4.638 4.340 0.001 0.000 0.255 40 Q C -0.977 174.731 176.000 -0.486 0.000 0.920 40 Q CA -0.595 54.907 55.803 -0.501 0.000 0.927 40 Q CB 1.008 29.257 28.738 -0.815 0.000 1.229 40 Q HN 0.723 nan 8.270 nan 0.000 0.433 41 R N 1.933 122.261 120.500 -0.286 0.000 2.502 41 R HA 0.135 4.476 4.340 0.001 0.000 0.292 41 R C 0.833 177.056 176.300 -0.129 0.000 0.998 41 R CA 1.494 57.481 56.100 -0.189 0.000 1.056 41 R CB 0.246 30.470 30.300 -0.128 0.000 0.939 41 R HN 1.056 nan 8.270 nan 0.000 0.411 42 G N 1.276 110.051 108.800 -0.041 0.000 2.307 42 G HA2 -0.241 3.719 3.960 0.001 0.000 0.210 42 G HA3 -0.241 3.719 3.960 0.001 0.000 0.210 42 G C 0.041 175.000 174.900 0.098 0.000 1.005 42 G CA -0.448 44.687 45.100 0.058 0.000 0.634 42 G HN 0.726 nan 8.290 nan 0.000 0.496 43 H N 0.590 119.579 119.070 -0.136 0.000 2.757 43 H HA 0.517 5.074 4.556 0.001 0.000 0.370 43 H C 0.568 175.635 175.328 -0.435 0.000 1.172 43 H CA -0.013 55.776 56.048 -0.433 0.000 1.426 43 H CB 0.454 30.040 29.762 -0.292 0.000 1.438 43 H HN 0.163 nan 8.280 nan 0.000 0.612 44 R N 2.389 122.457 120.500 -0.721 0.000 2.653 44 R HA -0.002 4.338 4.340 0.001 0.000 0.269 44 R C -0.090 176.236 176.300 0.043 0.000 1.603 44 R CA -0.372 55.567 56.100 -0.269 0.000 1.671 44 R CB 0.328 30.489 30.300 -0.230 0.000 1.300 44 R HN 0.675 nan 8.270 nan 0.000 0.668 45 W N 0.688 121.955 121.300 -0.055 0.000 2.331 45 W HA -0.119 4.541 4.660 0.001 0.000 0.291 45 W C 0.883 177.469 176.519 0.112 0.000 1.214 45 W CA 0.517 57.913 57.345 0.085 0.000 1.228 45 W CB -0.123 29.375 29.460 0.064 0.000 1.135 45 W HN 0.232 nan 8.180 nan 0.000 0.537 46 M N 1.610 121.401 119.600 0.319 0.000 2.072 46 M HA 0.257 4.737 4.480 0.001 0.000 0.331 46 M C -0.996 175.329 176.300 0.041 0.000 1.004 46 M CA -0.475 54.953 55.300 0.212 0.000 0.952 46 M CB 0.499 33.250 32.600 0.252 0.000 1.511 46 M HN -0.240 nan 8.290 nan 0.000 0.422 47 N N 5.984 124.721 118.700 0.062 0.000 2.511 47 N HA 0.364 5.104 4.740 0.001 0.000 0.249 47 N C -1.554 173.952 175.510 -0.007 0.000 0.971 47 N CA -0.251 52.791 53.050 -0.013 0.000 0.938 47 N CB 0.689 39.232 38.487 0.094 0.000 1.131 47 N HN 0.844 nan 8.380 nan 0.000 0.505 48 I N 3.063 123.596 120.570 -0.063 0.000 2.294 48 I HA 0.098 4.268 4.170 0.001 0.000 0.295 48 I C 0.623 176.769 176.117 0.048 0.000 1.098 48 I CA -0.418 60.880 61.300 -0.003 0.000 1.277 48 I CB 0.372 38.359 38.000 -0.023 0.000 1.434 48 I HN 0.180 nan 8.210 nan 0.000 0.498 49 E N 7.139 127.370 120.200 0.052 0.000 2.366 49 E HA 0.340 4.691 4.350 0.001 0.000 0.266 49 E C -0.297 176.512 176.600 0.350 0.000 1.051 49 E CA -0.253 56.243 56.400 0.159 0.000 0.884 49 E CB 1.150 30.922 29.700 0.120 0.000 1.006 49 E HN 0.479 nan 8.360 nan 0.000 0.417 50 R N 1.904 122.636 120.500 0.386 0.000 2.599 50 R HA 0.530 4.871 4.340 0.001 0.000 0.295 50 R C 0.070 176.460 176.300 0.150 0.000 0.963 50 R CA -0.714 55.602 56.100 0.360 0.000 0.883 50 R CB 2.356 32.864 30.300 0.347 0.000 1.171 50 R HN 0.250 nan 8.270 nan 0.000 0.450 51 R N 2.196 122.657 120.500 -0.066 0.000 2.510 51 R HA 0.185 4.525 4.340 0.001 0.000 0.294 51 R C -1.046 175.101 176.300 -0.255 0.000 1.056 51 R CA -0.398 55.529 56.100 -0.287 0.000 0.918 51 R CB 1.691 31.512 30.300 -0.798 0.000 1.187 51 R HN 0.691 nan 8.270 nan 0.000 0.437 52 E N 3.463 123.564 120.200 -0.166 0.000 2.266 52 E HA 0.337 4.688 4.350 0.001 0.000 0.277 52 E C -0.457 176.074 176.600 -0.114 0.000 1.018 52 E CA -0.505 55.825 56.400 -0.117 0.000 0.840 52 E CB 1.676 31.339 29.700 -0.063 0.000 1.082 52 E HN 0.361 nan 8.360 nan 0.000 0.395 53 R N 0.623 121.084 120.500 -0.065 0.000 2.854 53 R HA 0.592 4.932 4.340 0.001 0.000 0.271 53 R C 0.059 176.333 176.300 -0.042 0.000 0.994 53 R CA -0.386 55.668 56.100 -0.076 0.000 0.945 53 R CB 1.959 32.242 30.300 -0.029 0.000 1.194 53 R HN 0.781 nan 8.270 nan 0.000 0.476 54 G N 0.663 109.364 108.800 -0.165 0.000 2.697 54 G HA2 -0.272 3.689 3.960 0.001 0.000 0.240 54 G HA3 -0.272 3.689 3.960 0.001 0.000 0.240 54 G C -0.584 174.285 174.900 -0.052 0.000 1.346 54 G CA -0.102 44.922 45.100 -0.127 0.000 0.887 54 G HN 0.826 nan 8.290 nan 0.000 0.569 55 T N -3.249 111.284 114.554 -0.034 0.000 2.903 55 T HA 0.565 4.916 4.350 0.001 0.000 0.299 55 T C -0.331 174.369 174.700 -0.001 0.000 1.093 55 T CA -0.041 62.055 62.100 -0.006 0.000 1.002 55 T CB 2.060 70.917 68.868 -0.018 0.000 1.127 55 T HN 1.701 nan 8.240 nan 0.000 0.488 56 Y N 4.096 124.360 120.300 -0.060 0.000 2.811 56 Y HA 0.281 4.832 4.550 0.001 0.000 0.334 56 Y C -1.289 174.551 175.900 -0.100 0.000 1.247 56 Y CA -0.936 57.121 58.100 -0.072 0.000 1.526 56 Y CB 0.769 39.194 38.460 -0.058 0.000 1.284 56 Y HN 0.520 nan 8.280 nan 0.000 0.586 57 P HA 0.151 nan 4.420 nan 0.000 0.268 57 P C -0.430 176.562 177.300 -0.513 0.000 1.329 57 P CA 0.430 62.826 63.100 -1.173 0.000 0.899 57 P CB 0.390 31.238 31.700 -1.420 0.000 1.378 58 R N 1.117 121.416 120.500 -0.336 0.000 2.935 58 R HA 0.198 4.539 4.340 0.001 0.000 0.354 58 R C 0.191 176.456 176.300 -0.060 0.000 1.206 58 R CA -0.281 55.686 56.100 -0.221 0.000 1.082 58 R CB -0.149 30.013 30.300 -0.230 0.000 1.431 58 R HN 0.393 nan 8.270 nan 0.000 0.582 59 N N 0.113 118.787 118.700 -0.043 0.000 2.458 59 N HA 0.272 5.012 4.740 0.001 0.000 0.271 59 N C -0.604 174.923 175.510 0.029 0.000 1.210 59 N CA -0.673 52.407 53.050 0.050 0.000 0.978 59 N CB 0.865 39.374 38.487 0.037 0.000 1.206 59 N HN -0.030 nan 8.380 nan 0.000 0.536 60 D N -1.277 119.158 120.400 0.059 0.000 2.692 60 D HA 0.480 5.121 4.640 0.001 0.000 0.303 60 D C -1.322 174.963 176.300 -0.025 0.000 1.278 60 D CA -0.650 53.350 54.000 -0.000 0.000 0.852 60 D CB 0.951 41.725 40.800 -0.043 0.000 1.375 60 D HN 0.656 nan 8.370 nan 0.000 0.453 61 I N -0.448 120.072 120.570 -0.084 0.000 2.841 61 I HA 0.460 4.630 4.170 0.001 0.000 0.298 61 I C -1.923 174.006 176.117 -0.314 0.000 1.304 61 I CA -0.554 60.627 61.300 -0.199 0.000 1.019 61 I CB 1.829 39.701 38.000 -0.212 0.000 1.282 61 I HN 0.423 nan 8.210 nan 0.000 0.432 62 N N 4.815 123.268 118.700 -0.412 0.000 2.416 62 N HA 0.494 5.234 4.740 0.001 0.000 0.276 62 N C -2.016 173.276 175.510 -0.362 0.000 1.261 62 N CA -0.436 52.413 53.050 -0.335 0.000 0.790 62 N CB 2.238 40.692 38.487 -0.055 0.000 1.554 62 N HN 0.380 nan 8.380 nan 0.000 0.481 63 Y N -0.246 120.169 120.300 0.192 0.000 2.524 63 Y HA 0.502 5.053 4.550 0.000 0.000 0.344 63 Y C 0.332 176.190 175.900 -0.069 0.000 1.012 63 Y CA -0.935 57.253 58.100 0.146 0.000 1.068 63 Y CB 2.082 40.587 38.460 0.075 0.000 1.249 63 Y HN 0.191 nan 8.280 nan 0.000 0.468 64 R N 2.831 123.223 120.500 -0.180 0.000 2.472 64 R HA 0.432 4.772 4.340 0.001 0.000 0.294 64 R C -3.240 172.959 176.300 -0.167 0.000 1.243 64 R CA -1.946 53.892 56.100 -0.437 0.000 1.023 64 R CB 1.192 30.714 30.300 -1.297 0.000 1.157 64 R HN 0.352 nan 8.270 nan 0.000 0.530 65 P HA 0.054 nan 4.420 nan 0.000 0.267 65 P C -1.086 176.322 177.300 0.180 0.000 1.205 65 P CA 0.325 63.491 63.100 0.111 0.000 0.765 65 P CB 0.991 32.775 31.700 0.140 0.000 0.828 66 T N 5.829 120.466 114.554 0.139 0.000 2.991 66 T HA 0.367 4.718 4.350 0.001 0.000 0.347 66 T C -2.324 172.479 174.700 0.171 0.000 1.122 66 T CA -1.394 60.806 62.100 0.166 0.000 1.062 66 T CB 1.134 70.052 68.868 0.084 0.000 1.043 66 T HN 0.294 nan 8.240 nan 0.000 0.491 67 P HA 0.401 nan 4.420 nan 0.000 0.341 67 P C -0.067 177.301 177.300 0.114 0.000 1.297 67 P CA -0.706 62.503 63.100 0.183 0.000 0.761 67 P CB 0.937 32.761 31.700 0.206 0.000 1.574 68 C N 0.517 119.871 119.300 0.090 0.000 2.652 68 C HA 0.193 4.653 4.460 0.001 0.000 0.412 68 C C 2.268 177.238 174.990 -0.034 0.000 1.294 68 C CA -0.320 58.642 59.018 -0.094 0.000 2.127 68 C CB -1.209 26.280 27.740 -0.418 0.000 2.691 68 C HN 0.359 nan 8.230 nan 0.000 0.615 69 M N 2.212 121.685 119.600 -0.212 0.000 2.506 69 M HA 0.045 4.526 4.480 0.001 0.000 0.260 69 M C 0.964 177.238 176.300 -0.044 0.000 1.104 69 M CA 0.870 56.045 55.300 -0.209 0.000 1.112 69 M CB -1.414 30.840 32.600 -0.577 0.000 1.401 69 M HN 0.924 nan 8.290 nan 0.000 0.473 70 H N -0.598 118.396 119.070 -0.126 0.000 2.594 70 H HA -0.147 4.409 4.556 0.001 0.000 0.316 70 H C 0.452 175.734 175.328 -0.076 0.000 1.107 70 H CA 0.391 56.388 56.048 -0.086 0.000 1.133 70 H CB -2.262 27.464 29.762 -0.059 0.000 1.459 70 H HN 0.572 nan 8.280 nan 0.000 0.411 71 C N -1.179 118.101 119.300 -0.032 0.000 2.665 71 C HA 0.002 4.463 4.460 0.001 0.000 0.416 71 C C 2.132 177.138 174.990 0.026 0.000 1.305 71 C CA -0.289 58.723 59.018 -0.011 0.000 1.903 71 C CB 0.718 28.450 27.740 -0.012 0.000 2.704 71 C HN 0.664 nan 8.230 nan 0.000 0.629 72 E N 1.059 121.285 120.200 0.044 0.000 2.110 72 E HA -0.204 4.147 4.350 0.001 0.000 0.193 72 E C 0.922 177.551 176.600 0.048 0.000 0.988 72 E CA 1.219 57.651 56.400 0.053 0.000 0.804 72 E CB -0.108 29.637 29.700 0.076 0.000 0.745 72 E HN 0.834 nan 8.360 nan 0.000 0.458 73 N N 0.375 119.105 118.700 0.049 0.000 3.040 73 N HA 0.265 5.005 4.740 0.001 0.000 0.305 73 N C -1.180 174.357 175.510 0.045 0.000 1.611 73 N CA -0.446 52.631 53.050 0.046 0.000 1.049 73 N CB 0.494 39.010 38.487 0.050 0.000 1.342 73 N HN -0.020 nan 8.380 nan 0.000 0.497 74 A N 2.024 124.864 122.820 0.034 0.000 2.515 74 A HA 0.188 4.508 4.320 0.001 0.000 0.263 74 A C -1.470 176.129 177.584 0.025 0.000 1.096 74 A CA -0.926 51.126 52.037 0.026 0.000 0.769 74 A CB 0.305 19.304 19.000 -0.002 0.000 1.040 74 A HN 0.468 nan 8.150 nan 0.000 0.505 75 P HA -0.146 nan 4.420 nan 0.000 0.216 75 P C 1.452 178.759 177.300 0.011 0.000 1.153 75 P CA 1.824 64.938 63.100 0.023 0.000 0.848 75 P CB -0.126 31.590 31.700 0.027 0.000 0.787 76 C N -2.877 116.425 119.300 0.004 0.000 2.456 76 C HA 0.053 4.514 4.460 0.001 0.000 0.279 76 C C 2.518 177.509 174.990 0.001 0.000 1.427 76 C CA -0.186 58.829 59.018 -0.005 0.000 1.778 76 C CB -1.785 25.943 27.740 -0.021 0.000 1.842 76 C HN 0.055 nan 8.230 nan 0.000 0.531 77 V N 1.966 121.882 119.914 0.004 0.000 2.346 77 V HA -0.049 4.071 4.120 0.001 0.000 0.244 77 V C 3.029 179.139 176.094 0.027 0.000 1.037 77 V CA 2.132 64.444 62.300 0.020 0.000 1.029 77 V CB -1.215 30.622 31.823 0.024 0.000 0.663 77 V HN 0.583 nan 8.190 nan 0.000 0.454 78 A N -0.369 122.464 122.820 0.022 0.000 2.121 78 A HA -0.149 4.171 4.320 0.001 0.000 0.218 78 A C 2.042 179.636 177.584 0.017 0.000 1.154 78 A CA 1.569 53.618 52.037 0.021 0.000 0.679 78 A CB -0.223 18.788 19.000 0.020 0.000 0.795 78 A HN 0.605 nan 8.150 nan 0.000 0.458 79 K N -1.562 118.847 120.400 0.014 0.000 2.438 79 K HA 0.153 4.473 4.320 0.001 0.000 0.206 79 K C 1.444 178.052 176.600 0.013 0.000 1.081 79 K CA 0.449 56.742 56.287 0.010 0.000 1.053 79 K CB 0.542 33.044 32.500 0.004 0.000 0.908 79 K HN 0.291 nan 8.250 nan 0.000 0.556 80 G N 1.658 110.469 108.800 0.019 0.000 2.744 80 G HA2 -0.191 3.769 3.960 0.001 0.000 0.211 80 G HA3 -0.191 3.769 3.960 0.001 0.000 0.211 80 G C 0.601 175.520 174.900 0.031 0.000 1.143 80 G CA -0.118 44.997 45.100 0.025 0.000 0.788 80 G HN 0.350 nan 8.290 nan 0.000 0.534 81 N N -0.295 118.422 118.700 0.028 0.000 2.716 81 N HA -0.228 4.513 4.740 0.001 0.000 0.250 81 N C 1.400 176.930 175.510 0.033 0.000 1.033 81 N CA 1.570 54.635 53.050 0.026 0.000 0.727 81 N CB -1.321 37.179 38.487 0.021 0.000 0.950 81 N HN 1.062 nan 8.380 nan 0.000 0.541 82 G N -2.260 106.566 108.800 0.044 0.000 2.175 82 G HA2 -0.238 3.722 3.960 0.001 0.000 0.244 82 G HA3 -0.238 3.722 3.960 0.001 0.000 0.244 82 G C 0.892 175.835 174.900 0.072 0.000 0.982 82 G CA 0.971 46.103 45.100 0.053 0.000 0.641 82 G HN 1.118 nan 8.290 nan 0.000 0.527 83 A N -0.857 122.005 122.820 0.070 0.000 2.132 83 A HA 0.659 4.979 4.320 0.001 0.000 0.213 83 A C 0.925 178.569 177.584 0.099 0.000 1.154 83 A CA 1.554 53.638 52.037 0.078 0.000 0.753 83 A CB 0.401 19.438 19.000 0.062 0.000 0.826 83 A HN 1.116 nan 8.150 nan 0.000 0.469 84 V N 0.330 120.302 119.914 0.097 0.000 2.638 84 V HA 0.529 4.650 4.120 0.001 0.000 0.306 84 V C -0.877 175.294 176.094 0.128 0.000 1.052 84 V CA -0.804 61.532 62.300 0.060 0.000 0.885 84 V CB 1.235 33.052 31.823 -0.010 0.000 0.999 84 V HN 0.450 nan 8.190 nan 0.000 0.424 85 Y N 1.326 121.627 120.300 0.003 0.000 2.576 85 Y HA 0.797 5.348 4.550 0.001 0.000 0.346 85 Y C -0.552 175.362 175.900 0.024 0.000 1.018 85 Y CA -1.333 56.773 58.100 0.011 0.000 1.050 85 Y CB 1.798 40.263 38.460 0.009 0.000 1.280 85 Y HN 0.599 nan 8.280 nan 0.000 0.474 86 Q N 3.279 123.165 119.800 0.143 0.000 2.322 86 Q HA 0.489 4.830 4.340 0.001 0.000 0.265 86 Q C -0.936 175.166 176.000 0.170 0.000 0.985 86 Q CA -0.846 55.002 55.803 0.075 0.000 0.849 86 Q CB 1.219 29.995 28.738 0.063 0.000 1.274 86 Q HN 0.891 nan 8.270 nan 0.000 0.449 87 R N 2.317 122.903 120.500 0.142 0.000 2.546 87 R HA 0.154 4.495 4.340 0.001 0.000 0.266 87 R C 0.611 176.972 176.300 0.101 0.000 1.086 87 R CA -0.482 55.721 56.100 0.172 0.000 1.160 87 R CB 0.567 30.978 30.300 0.186 0.000 1.138 87 R HN 0.737 nan 8.270 nan 0.000 0.567 88 E N 1.028 121.278 120.200 0.084 0.000 2.153 88 E HA -0.185 4.165 4.350 0.001 0.000 0.194 88 E C 0.636 177.241 176.600 0.008 0.000 0.988 88 E CA 1.499 57.924 56.400 0.042 0.000 0.811 88 E CB -0.016 29.704 29.700 0.032 0.000 0.746 88 E HN 0.579 nan 8.360 nan 0.000 0.466 89 D N -0.962 119.448 120.400 0.017 0.000 2.324 89 D HA 0.034 4.674 4.640 0.001 0.000 0.235 89 D C 1.242 177.522 176.300 -0.034 0.000 1.095 89 D CA 0.723 54.692 54.000 -0.052 0.000 0.871 89 D CB 0.261 41.042 40.800 -0.033 0.000 0.906 89 D HN 0.226 nan 8.370 nan 0.000 0.522 90 G N 0.280 109.077 108.800 -0.004 0.000 2.268 90 G HA2 -0.289 3.672 3.960 0.001 0.000 0.240 90 G HA3 -0.289 3.672 3.960 0.001 0.000 0.240 90 G C 0.291 175.212 174.900 0.035 0.000 1.010 90 G CA 0.007 45.096 45.100 -0.019 0.000 0.618 90 G HN 0.439 nan 8.290 nan 0.000 0.516 91 I N 1.837 122.447 120.570 0.066 0.000 2.668 91 I HA 0.244 4.414 4.170 0.001 0.000 0.285 91 I C 0.674 176.860 176.117 0.116 0.000 1.168 91 I CA 0.005 61.352 61.300 0.077 0.000 1.424 91 I CB 1.019 39.047 38.000 0.046 0.000 1.377 91 I HN -0.069 nan 8.210 nan 0.000 0.560 92 V N 8.303 128.383 119.914 0.278 0.000 2.370 92 V HA 0.408 4.529 4.120 0.001 0.000 0.279 92 V C 0.146 176.143 176.094 -0.162 0.000 1.029 92 V CA -0.405 61.880 62.300 -0.025 0.000 0.870 92 V CB 1.260 33.028 31.823 -0.092 0.000 0.984 92 V HN 0.460 nan 8.190 nan 0.000 0.451 93 L N 5.623 126.576 121.223 -0.450 0.000 2.381 93 L HA 0.619 4.960 4.340 0.001 0.000 0.268 93 L C -0.467 176.127 176.870 -0.459 0.000 0.997 93 L CA -0.678 53.878 54.840 -0.473 0.000 0.818 93 L CB 2.497 44.239 42.059 -0.528 0.000 1.310 93 L HN 0.439 nan 8.230 nan 0.000 0.416 94 I N 1.651 122.088 120.570 -0.222 0.000 2.428 94 I HA 0.080 4.250 4.170 0.001 0.000 0.289 94 I C 0.223 176.355 176.117 0.026 0.000 1.019 94 I CA -0.108 61.137 61.300 -0.092 0.000 1.351 94 I CB 1.039 38.983 38.000 -0.093 0.000 1.412 94 I HN 0.569 nan 8.210 nan 0.000 0.513 95 D N 8.664 129.145 120.400 0.135 0.000 2.352 95 D HA 0.135 4.775 4.640 0.001 0.000 0.245 95 D C -1.754 174.594 176.300 0.080 0.000 1.224 95 D CA -1.730 52.377 54.000 0.178 0.000 0.879 95 D CB 1.590 42.495 40.800 0.174 0.000 1.057 95 D HN 0.214 nan 8.370 nan 0.000 0.491 96 P HA -0.153 nan 4.420 nan 0.000 0.219 96 P C 0.850 178.165 177.300 0.025 0.000 1.144 96 P CA 1.010 64.129 63.100 0.033 0.000 0.806 96 P CB 0.516 32.241 31.700 0.042 0.000 0.771 97 E N -0.673 119.544 120.200 0.029 0.000 2.065 97 E HA 0.023 4.373 4.350 0.001 0.000 0.191 97 E C 1.803 178.421 176.600 0.030 0.000 0.960 97 E CA 0.799 57.212 56.400 0.022 0.000 0.824 97 E CB -0.472 29.235 29.700 0.012 0.000 0.793 97 E HN 0.272 nan 8.360 nan 0.000 0.459 98 K N 1.036 121.457 120.400 0.036 0.000 2.209 98 K HA -0.025 4.296 4.320 0.001 0.000 0.204 98 K C 1.878 178.511 176.600 0.055 0.000 1.048 98 K CA 1.037 57.348 56.287 0.041 0.000 0.940 98 K CB -0.010 32.515 32.500 0.042 0.000 0.729 98 K HN -0.001 nan 8.250 nan 0.000 0.451 99 A N 1.521 124.378 122.820 0.061 0.000 2.169 99 A HA -0.013 4.307 4.320 0.001 0.000 0.212 99 A C 0.275 177.922 177.584 0.104 0.000 1.153 99 A CA 0.175 52.259 52.037 0.078 0.000 0.756 99 A CB -0.062 18.978 19.000 0.066 0.000 0.813 99 A HN 0.119 nan 8.150 nan 0.000 0.471 100 K N -0.200 120.247 120.400 0.077 0.000 2.511 100 K HA 0.245 4.565 4.320 0.001 0.000 0.280 100 K C 1.111 177.807 176.600 0.161 0.000 1.008 100 K CA 0.752 57.093 56.287 0.090 0.000 1.050 100 K CB -0.038 32.493 32.500 0.053 0.000 0.889 100 K HN 0.616 nan 8.250 nan 0.000 0.484 101 G N 2.827 111.798 108.800 0.286 0.000 2.155 101 G HA2 -0.317 3.643 3.960 0.001 0.000 0.257 101 G HA3 -0.317 3.643 3.960 0.001 0.000 0.257 101 G C -0.281 174.773 174.900 0.257 0.000 0.983 101 G CA 0.171 45.468 45.100 0.328 0.000 0.676 101 G HN 0.587 nan 8.290 nan 0.000 0.528 102 K N 0.212 120.798 120.400 0.310 0.000 2.499 102 K HA 0.331 4.652 4.320 0.001 0.000 0.215 102 K C 1.189 177.859 176.600 0.117 0.000 1.041 102 K CA -0.571 55.807 56.287 0.151 0.000 1.031 102 K CB 0.826 33.399 32.500 0.122 0.000 1.479 102 K HN 0.180 nan 8.250 nan 0.000 0.518 103 K N 1.036 121.302 120.400 -0.222 0.000 2.283 103 K HA -0.149 4.172 4.320 0.001 0.000 0.202 103 K C 0.840 177.332 176.600 -0.180 0.000 1.048 103 K CA 1.190 57.197 56.287 -0.467 0.000 0.948 103 K CB 0.229 32.210 32.500 -0.866 0.000 0.742 103 K HN 0.334 nan 8.250 nan 0.000 0.458 104 E N 1.314 121.447 120.200 -0.112 0.000 2.160 104 E HA -0.168 4.183 4.350 0.001 0.000 0.195 104 E C 1.714 178.294 176.600 -0.033 0.000 0.991 104 E CA 0.789 57.148 56.400 -0.070 0.000 0.810 104 E CB -0.405 29.266 29.700 -0.047 0.000 0.742 104 E HN 0.219 nan 8.360 nan 0.000 0.466 105 L N 0.311 121.536 121.223 0.004 0.000 2.089 105 L HA -0.242 4.099 4.340 0.001 0.000 0.213 105 L C 2.252 179.121 176.870 -0.001 0.000 1.079 105 L CA 1.110 55.961 54.840 0.018 0.000 0.758 105 L CB -0.550 41.543 42.059 0.058 0.000 0.891 105 L HN 0.223 nan 8.230 nan 0.000 0.433 106 L N -0.565 120.658 121.223 -0.000 0.000 2.081 106 L HA -0.267 4.073 4.340 0.001 0.000 0.212 106 L C 2.045 178.882 176.870 -0.055 0.000 1.080 106 L CA 1.264 56.084 54.840 -0.033 0.000 0.754 106 L CB -0.738 41.300 42.059 -0.036 0.000 0.893 106 L HN 0.367 nan 8.230 nan 0.000 0.433 107 D N -0.589 119.780 120.400 -0.051 0.000 2.312 107 D HA -0.108 4.533 4.640 0.001 0.000 0.211 107 D C 2.018 178.294 176.300 -0.041 0.000 0.964 107 D CA 1.665 55.634 54.000 -0.051 0.000 0.877 107 D CB -0.009 40.760 40.800 -0.052 0.000 0.924 107 D HN 0.452 nan 8.370 nan 0.000 0.515 108 T N -2.196 112.340 114.554 -0.031 0.000 3.160 108 T HA 0.020 4.370 4.350 0.001 0.000 0.257 108 T C 0.923 175.613 174.700 -0.018 0.000 1.147 108 T CA -0.301 61.786 62.100 -0.021 0.000 1.064 108 T CB -0.491 68.369 68.868 -0.012 0.000 0.949 108 T HN -0.036 nan 8.240 nan 0.000 0.526 109 C N 3.088 122.372 119.300 -0.026 0.000 2.239 109 C HA 0.516 4.976 4.460 0.001 0.000 0.325 109 C C -1.084 173.890 174.990 -0.026 0.000 1.231 109 C CA -1.661 57.353 59.018 -0.006 0.000 1.652 109 C CB 0.903 28.634 27.740 -0.015 0.000 2.284 109 C HN 0.376 nan 8.230 nan 0.000 0.499 110 P HA -0.021 nan 4.420 nan 0.000 0.223 110 P C 0.295 177.411 177.300 -0.306 0.000 1.151 110 P CA 1.229 64.210 63.100 -0.199 0.000 0.787 110 P CB 0.062 31.589 31.700 -0.288 0.000 0.788 111 Y N -1.434 118.843 120.300 -0.038 0.000 2.500 111 Y HA 0.332 4.882 4.550 0.001 0.000 0.270 111 Y C 1.782 177.652 175.900 -0.050 0.000 1.134 111 Y CA 0.376 58.458 58.100 -0.031 0.000 1.293 111 Y CB -0.631 37.817 38.460 -0.020 0.000 1.063 111 Y HN -0.091 nan 8.280 nan 0.000 0.534 112 G N 1.018 109.838 108.800 0.032 0.000 2.305 112 G HA2 -0.300 3.660 3.960 0.001 0.000 0.287 112 G HA3 -0.300 3.660 3.960 0.001 0.000 0.287 112 G C 0.865 175.692 174.900 -0.121 0.000 1.036 112 G CA 0.684 45.742 45.100 -0.070 0.000 0.887 112 G HN 0.538 nan 8.290 nan 0.000 0.505 113 V N -2.618 117.267 119.914 -0.049 0.000 3.406 113 V HA 0.475 4.596 4.120 0.001 0.000 0.263 113 V C 1.494 177.542 176.094 -0.076 0.000 1.172 113 V CA 1.400 63.692 62.300 -0.013 0.000 1.140 113 V CB -0.487 31.356 31.823 0.033 0.000 0.784 113 V HN 0.688 nan 8.190 nan 0.000 0.467 114 M N 0.072 119.547 119.600 -0.209 0.000 2.367 114 M HA 0.683 5.164 4.480 0.001 0.000 0.339 114 M C -1.185 174.896 176.300 -0.366 0.000 1.177 114 M CA -0.579 54.619 55.300 -0.171 0.000 1.068 114 M CB 1.136 33.664 32.600 -0.120 0.000 1.602 114 M HN 0.031 nan 8.290 nan 0.000 0.457 115 Y N 0.090 120.307 120.300 -0.138 0.000 2.536 115 Y HA 0.447 4.997 4.550 0.000 0.000 0.347 115 Y C -0.993 174.866 175.900 -0.070 0.000 1.000 115 Y CA -0.924 57.033 58.100 -0.238 0.000 1.051 115 Y CB 1.518 39.481 38.460 -0.828 0.000 1.259 115 Y HN 0.727 nan 8.280 nan 0.000 0.468 116 W N 4.577 125.904 121.300 0.044 0.000 2.331 116 W HA 0.244 4.904 4.660 0.000 0.000 0.306 116 W C -0.779 175.961 176.519 0.368 0.000 1.162 116 W CA -0.461 56.980 57.345 0.159 0.000 1.232 116 W CB 1.115 30.640 29.460 0.108 0.000 1.235 116 W HN 0.534 nan 8.180 nan 0.000 0.479 117 N N 5.132 123.635 118.700 -0.328 0.000 2.500 117 N HA -0.036 4.705 4.740 0.001 0.000 0.236 117 N C 0.990 176.157 175.510 -0.571 0.000 1.022 117 N CA 0.229 53.155 53.050 -0.207 0.000 0.935 117 N CB 0.905 39.337 38.487 -0.093 0.000 1.147 117 N HN 0.465 nan 8.380 nan 0.000 0.512 118 E N 2.515 122.580 120.200 -0.224 0.000 2.033 118 E HA -0.255 4.096 4.350 0.001 0.000 0.199 118 E C 1.050 177.613 176.600 -0.061 0.000 1.011 118 E CA 1.337 57.718 56.400 -0.030 0.000 0.815 118 E CB 0.035 29.812 29.700 0.127 0.000 0.755 118 E HN 0.761 nan 8.360 nan 0.000 0.451 119 E N 0.300 120.458 120.200 -0.070 0.000 2.085 119 E HA -0.184 4.167 4.350 0.001 0.000 0.194 119 E C 1.546 178.098 176.600 -0.080 0.000 0.994 119 E CA 1.006 57.372 56.400 -0.056 0.000 0.801 119 E CB 0.199 29.865 29.700 -0.057 0.000 0.743 119 E HN 0.099 nan 8.360 nan 0.000 0.453 120 E N 0.449 120.566 120.200 -0.138 0.000 2.478 120 E HA -0.025 4.325 4.350 0.001 0.000 0.194 120 E C -0.023 176.459 176.600 -0.197 0.000 1.045 120 E CA 0.048 56.364 56.400 -0.139 0.000 0.868 120 E CB 0.037 29.661 29.700 -0.127 0.000 0.885 120 E HN 0.270 nan 8.360 nan 0.000 0.505 121 N N 0.437 118.958 118.700 -0.298 0.000 2.725 121 N HA -0.180 4.560 4.740 0.001 0.000 0.251 121 N C -0.758 174.441 175.510 -0.518 0.000 1.031 121 N CA 0.787 53.662 53.050 -0.290 0.000 0.720 121 N CB -1.214 37.298 38.487 0.041 0.000 0.930 121 N HN 0.091 nan 8.380 nan 0.000 0.543 122 V N -1.207 118.089 119.914 -1.031 0.000 3.225 122 V HA 0.727 4.847 4.120 0.001 0.000 0.293 122 V C -1.014 174.754 176.094 -0.545 0.000 1.405 122 V CA -0.369 61.573 62.300 -0.597 0.000 1.038 122 V CB 2.112 33.816 31.823 -0.197 0.000 1.123 122 V HN 0.343 nan 8.190 nan 0.000 0.447 123 A N 4.053 126.844 122.820 -0.049 0.000 2.388 123 A HA 0.804 5.124 4.320 0.001 0.000 0.257 123 A C -0.314 177.254 177.584 -0.028 0.000 1.095 123 A CA -0.145 51.947 52.037 0.092 0.000 0.791 123 A CB 0.555 19.665 19.000 0.184 0.000 1.029 123 A HN 0.856 nan 8.150 nan 0.000 0.489 124 Q N 0.166 119.946 119.800 -0.033 0.000 2.495 124 Q HA 0.664 5.005 4.340 0.001 0.000 0.287 124 Q C -1.090 174.626 176.000 -0.474 0.000 1.078 124 Q CA -0.978 54.702 55.803 -0.204 0.000 0.793 124 Q CB 2.696 31.472 28.738 0.063 0.000 1.459 124 Q HN 0.867 nan 8.270 nan 0.000 0.422 125 K N -1.922 117.831 120.400 -1.078 0.000 2.886 125 K HA 0.290 4.610 4.320 0.001 0.000 0.291 125 K C -1.363 174.569 176.600 -1.113 0.000 1.057 125 K CA -0.794 54.827 56.287 -1.110 0.000 0.797 125 K CB -0.102 32.142 32.500 -0.428 0.000 1.490 125 K HN 0.603 nan 8.250 nan 0.000 0.365 126 C N 2.094 121.110 119.300 -0.475 0.000 2.334 126 C HA 0.135 4.595 4.460 0.001 0.000 0.395 126 C C 1.616 176.540 174.990 -0.110 0.000 1.507 126 C CA 1.201 60.139 59.018 -0.133 0.000 1.494 126 C CB -1.133 26.643 27.740 0.059 0.000 2.509 126 C HN 0.754 nan 8.230 nan 0.000 0.599 127 T N 2.223 116.761 114.554 -0.027 0.000 3.010 127 T HA 0.121 4.471 4.350 0.001 0.000 0.257 127 T C 0.961 175.704 174.700 0.072 0.000 1.020 127 T CA 0.418 62.544 62.100 0.044 0.000 0.938 127 T CB -0.203 68.674 68.868 0.013 0.000 1.049 127 T HN 0.997 nan 8.240 nan 0.000 0.522 128 M N 1.126 120.752 119.600 0.044 0.000 2.537 128 M HA -0.225 4.256 4.480 0.001 0.000 0.205 128 M C -0.036 176.133 176.300 -0.218 0.000 0.450 128 M CA 0.279 55.497 55.300 -0.137 0.000 0.553 128 M CB -2.274 30.107 32.600 -0.364 0.000 2.046 128 M HN 0.639 nan 8.290 nan 0.000 0.797 129 C N -0.709 118.525 119.300 -0.109 0.000 3.447 129 C HA -0.180 4.280 4.460 0.001 0.000 0.270 129 C C 2.040 176.743 174.990 -0.478 0.000 1.417 129 C CA 0.585 59.445 59.018 -0.263 0.000 2.101 129 C CB -3.110 24.318 27.740 -0.520 0.000 1.375 129 C HN 0.926 nan 8.230 nan 0.000 0.564 130 A N 1.183 123.844 122.820 -0.265 0.000 1.978 130 A HA -0.216 4.104 4.320 0.001 0.000 0.220 130 A C 2.097 179.373 177.584 -0.513 0.000 1.170 130 A CA 2.032 53.925 52.037 -0.239 0.000 0.636 130 A CB -0.599 18.448 19.000 0.078 0.000 0.810 130 A HN 1.034 nan 8.150 nan 0.000 0.448 131 H N -0.655 117.758 119.070 -1.094 0.000 2.423 131 H HA 0.015 4.572 4.556 0.001 0.000 0.297 131 H C 1.764 176.653 175.328 -0.732 0.000 1.075 131 H CA 1.477 56.751 56.048 -1.291 0.000 1.342 131 H CB -0.737 28.153 29.762 -1.454 0.000 1.395 131 H HN 0.469 nan 8.280 nan 0.000 0.530 132 L N 0.318 120.726 121.223 -1.358 0.000 2.127 132 L HA -0.010 4.331 4.340 0.001 0.000 0.203 132 L C 2.854 179.459 176.870 -0.441 0.000 1.080 132 L CA 0.385 54.586 54.840 -1.066 0.000 0.768 132 L CB -0.222 40.914 42.059 -1.539 0.000 0.924 132 L HN 0.138 nan 8.230 nan 0.000 0.444 133 L N -0.348 120.649 121.223 -0.377 0.000 2.201 133 L HA -0.179 4.162 4.340 0.001 0.000 0.212 133 L C 1.529 178.398 176.870 -0.001 0.000 1.105 133 L CA 0.851 55.611 54.840 -0.132 0.000 0.775 133 L CB -0.502 41.411 42.059 -0.243 0.000 0.913 133 L HN 0.281 nan 8.230 nan 0.000 0.440 134 D N -0.828 119.543 120.400 -0.048 0.000 2.349 134 D HA -0.027 4.614 4.640 0.001 0.000 0.224 134 D C 0.426 176.753 176.300 0.044 0.000 1.029 134 D CA 0.627 54.661 54.000 0.058 0.000 0.879 134 D CB 0.101 40.986 40.800 0.141 0.000 0.906 134 D HN 0.176 nan 8.370 nan 0.000 0.528 135 D N 1.019 121.414 120.400 -0.009 0.000 2.414 135 D HA 0.036 4.676 4.640 0.001 0.000 0.232 135 D C 0.995 177.334 176.300 0.066 0.000 1.070 135 D CA -0.259 53.754 54.000 0.021 0.000 0.839 135 D CB 1.368 42.149 40.800 -0.032 0.000 1.079 135 D HN -0.220 nan 8.370 nan 0.000 0.521 136 E N 1.571 121.807 120.200 0.061 0.000 2.160 136 E HA -0.111 4.239 4.350 0.001 0.000 0.195 136 E C 1.575 178.203 176.600 0.048 0.000 0.991 136 E CA 0.725 57.156 56.400 0.052 0.000 0.810 136 E CB 0.217 29.941 29.700 0.040 0.000 0.742 136 E HN 0.414 nan 8.360 nan 0.000 0.466 137 S N 0.198 115.936 115.700 0.063 0.000 2.419 137 S HA -0.149 4.322 4.470 0.001 0.000 0.235 137 S C 0.707 175.364 174.600 0.096 0.000 1.019 137 S CA 0.270 58.509 58.200 0.065 0.000 0.982 137 S CB -0.300 62.945 63.200 0.075 0.000 0.789 137 S HN 0.456 nan 8.310 nan 0.000 0.490 138 W N 3.099 124.328 121.300 -0.117 0.000 2.429 138 W HA 0.329 4.989 4.660 0.001 0.000 0.431 138 W C 1.167 177.593 176.519 -0.156 0.000 1.038 138 W CA -0.565 56.676 57.345 -0.173 0.000 1.635 138 W CB -0.175 29.136 29.460 -0.248 0.000 1.721 138 W HN 0.273 nan 8.180 nan 0.000 0.366 139 A N 6.481 129.031 122.820 -0.449 0.000 1.903 139 A HA -0.232 4.088 4.320 0.001 0.000 0.219 139 A C -0.287 176.924 177.584 -0.621 0.000 1.191 139 A CA 1.708 53.479 52.037 -0.444 0.000 0.638 139 A CB -1.806 16.990 19.000 -0.340 0.000 0.823 139 A HN 0.478 nan 8.150 nan 0.000 0.451 140 P HA -0.158 nan 4.420 nan 0.000 0.217 140 P C 0.053 177.028 177.300 -0.542 0.000 1.148 140 P CA 1.381 63.929 63.100 -0.919 0.000 0.828 140 P CB -0.177 30.576 31.700 -1.579 0.000 0.783 141 K N -1.496 118.565 120.400 -0.564 0.000 3.035 141 K HA -0.196 4.124 4.320 0.001 0.000 0.262 141 K C 0.269 176.869 176.600 0.000 0.000 1.024 141 K CA 0.715 56.939 56.287 -0.104 0.000 0.748 141 K CB -2.013 30.479 32.500 -0.014 0.000 1.247 141 K HN 0.420 nan 8.250 nan 0.000 0.482 142 M N -3.861 115.694 119.600 -0.076 0.000 2.578 142 M HA 0.552 5.032 4.480 0.001 0.000 0.276 142 M C -3.088 173.039 176.300 -0.287 0.000 1.245 142 M CA -2.433 52.651 55.300 -0.360 0.000 0.871 142 M CB 2.259 34.734 32.600 -0.209 0.000 1.722 142 M HN -0.351 nan 8.290 nan 0.000 0.473 143 P HA 0.217 nan 4.420 nan 0.000 0.271 143 P C 0.033 177.196 177.300 -0.228 0.000 1.244 143 P CA -0.393 62.433 63.100 -0.455 0.000 0.793 143 P CB 0.476 31.855 31.700 -0.534 0.000 0.984 144 R N 0.300 120.681 120.500 -0.199 0.000 2.096 144 R HA -0.087 4.253 4.340 0.001 0.000 0.235 144 R C 1.922 178.157 176.300 -0.109 0.000 1.127 144 R CA 1.169 57.216 56.100 -0.088 0.000 0.968 144 R CB -1.903 28.319 30.300 -0.130 0.000 0.861 144 R HN 0.555 nan 8.270 nan 0.000 0.440 145 C N 0.662 119.831 119.300 -0.220 0.000 2.458 145 C HA -0.186 4.274 4.460 0.001 0.000 0.284 145 C C 2.855 177.519 174.990 -0.542 0.000 1.191 145 C CA 1.126 59.915 59.018 -0.381 0.000 1.781 145 C CB -1.486 25.821 27.740 -0.721 0.000 1.996 145 C HN 0.550 nan 8.230 nan 0.000 0.431 146 A N -0.305 122.006 122.820 -0.849 0.000 1.903 146 A HA -0.318 4.003 4.320 0.001 0.000 0.219 146 A C 2.168 179.655 177.584 -0.161 0.000 1.191 146 A CA 2.412 54.106 52.037 -0.572 0.000 0.638 146 A CB -1.350 17.454 19.000 -0.326 0.000 0.823 146 A HN 0.876 nan 8.150 nan 0.000 0.451 147 H N -0.949 118.005 119.070 -0.193 0.000 2.423 147 H HA -0.067 4.489 4.556 0.001 0.000 0.297 147 H C 1.542 176.819 175.328 -0.085 0.000 1.075 147 H CA 1.525 57.514 56.048 -0.100 0.000 1.342 147 H CB 0.080 29.834 29.762 -0.014 0.000 1.395 147 H HN 0.458 nan 8.280 nan 0.000 0.530 148 N N 0.038 118.663 118.700 -0.126 0.000 2.446 148 N HA -0.045 4.696 4.740 0.001 0.000 0.179 148 N C 0.183 175.616 175.510 -0.127 0.000 1.054 148 N CA 0.034 53.000 53.050 -0.139 0.000 0.905 148 N CB -0.197 38.254 38.487 -0.060 0.000 0.973 148 N HN 0.150 nan 8.380 nan 0.000 0.448 149 C N -0.067 119.179 119.300 -0.090 0.000 2.611 149 C HA 0.265 4.725 4.460 0.001 0.000 0.416 149 C C 1.839 176.710 174.990 -0.198 0.000 1.366 149 C CA 0.050 59.044 59.018 -0.040 0.000 1.761 149 C CB -0.214 27.581 27.740 0.092 0.000 2.619 149 C HN 0.549 nan 8.230 nan 0.000 0.606 150 G N 1.922 110.616 108.800 -0.178 0.000 3.228 150 G HA2 0.119 4.080 3.960 0.001 0.000 0.245 150 G HA3 0.119 4.080 3.960 0.001 0.000 0.245 150 G C 0.912 175.654 174.900 -0.263 0.000 1.051 150 G CA 0.087 45.032 45.100 -0.257 0.000 0.809 150 G HN 0.689 nan 8.290 nan 0.000 0.531 151 S N 0.498 116.097 115.700 -0.167 0.000 2.650 151 S HA 0.251 4.721 4.470 0.001 0.000 0.240 151 S C 0.290 175.033 174.600 0.237 0.000 1.007 151 S CA -0.689 57.552 58.200 0.068 0.000 0.984 151 S CB -0.131 63.123 63.200 0.089 0.000 0.910 151 S HN 0.362 nan 8.310 nan 0.000 0.509 152 F N 0.043 120.033 119.950 0.066 0.000 3.067 152 F HA -0.226 4.302 4.527 0.001 0.000 0.279 152 F C 1.094 176.927 175.800 0.055 0.000 0.945 152 F CA -0.155 57.887 58.000 0.071 0.000 0.948 152 F CB -2.410 36.620 39.000 0.050 0.000 0.898 152 F HN 0.092 nan 8.300 nan 0.000 0.746 153 V N -2.023 117.964 119.914 0.122 0.000 2.535 153 V HA -0.111 4.009 4.120 0.001 0.000 0.246 153 V C 1.036 177.062 176.094 -0.113 0.000 1.045 153 V CA 1.236 63.506 62.300 -0.050 0.000 1.058 153 V CB -0.235 31.433 31.823 -0.258 0.000 0.689 153 V HN 0.321 nan 8.190 nan 0.000 0.461 154 Y N 0.204 120.558 120.300 0.090 0.000 2.320 154 Y HA 0.558 5.109 4.550 0.001 0.000 0.324 154 Y C 0.377 176.352 175.900 0.126 0.000 1.190 154 Y CA -0.781 57.380 58.100 0.100 0.000 1.215 154 Y CB 0.832 39.348 38.460 0.092 0.000 1.221 154 Y HN 0.071 nan 8.280 nan 0.000 0.486 155 E N 2.862 123.248 120.200 0.310 0.000 2.460 155 E HA 0.244 4.595 4.350 0.001 0.000 0.249 155 E C -2.048 174.718 176.600 0.277 0.000 0.962 155 E CA -0.509 56.033 56.400 0.237 0.000 0.787 155 E CB 0.572 30.358 29.700 0.144 0.000 1.341 155 E HN 0.523 nan 8.360 nan 0.000 0.407 156 F N 6.280 126.313 119.950 0.138 0.000 2.405 156 F HA 0.464 4.991 4.527 0.001 0.000 0.355 156 F C -1.415 174.467 175.800 0.138 0.000 1.121 156 F CA -0.572 57.504 58.000 0.127 0.000 1.112 156 F CB 0.409 39.453 39.000 0.073 0.000 1.126 156 F HN 0.360 nan 8.300 nan 0.000 0.481 157 L N 3.290 124.306 121.223 -0.345 0.000 2.359 157 L HA 0.629 4.970 4.340 0.001 0.000 0.256 157 L C -1.333 175.413 176.870 -0.206 0.000 1.026 157 L CA -1.388 53.345 54.840 -0.180 0.000 0.828 157 L CB 1.737 43.775 42.059 -0.035 0.000 1.406 157 L HN 0.476 nan 8.230 nan 0.000 0.413 158 K N 0.199 120.548 120.400 -0.085 0.000 2.535 158 K HA 0.736 5.056 4.320 0.001 0.000 0.253 158 K C -1.103 175.466 176.600 -0.052 0.000 0.953 158 K CA -0.094 56.113 56.287 -0.133 0.000 0.863 158 K CB 1.508 33.854 32.500 -0.257 0.000 1.111 158 K HN 0.961 nan 8.250 nan 0.000 0.431 159 T N 0.530 115.112 114.554 0.046 0.000 2.618 159 T HA 0.379 4.729 4.350 0.001 0.000 0.293 159 T C -0.879 173.878 174.700 0.096 0.000 1.093 159 T CA -0.393 61.728 62.100 0.035 0.000 1.061 159 T CB 1.044 69.907 68.868 -0.007 0.000 1.498 159 T HN 0.620 nan 8.240 nan 0.000 0.494 160 T N 0.482 115.058 114.554 0.038 0.000 2.899 160 T HA 0.484 4.835 4.350 0.001 0.000 0.284 160 T C -2.002 172.724 174.700 0.043 0.000 1.004 160 T CA -1.353 60.777 62.100 0.049 0.000 1.043 160 T CB 0.877 69.749 68.868 0.007 0.000 1.013 160 T HN 0.297 nan 8.240 nan 0.000 0.518 161 P HA -0.055 nan 4.420 nan 0.000 0.218 161 P C 1.149 178.416 177.300 -0.054 0.000 1.148 161 P CA 0.907 64.040 63.100 0.056 0.000 0.822 161 P CB 0.097 31.862 31.700 0.108 0.000 0.784 162 E N -0.208 119.971 120.200 -0.036 0.000 2.047 162 E HA -0.125 4.226 4.350 0.001 0.000 0.191 162 E C 2.168 178.713 176.600 -0.091 0.000 0.987 162 E CA 1.573 57.943 56.400 -0.050 0.000 0.799 162 E CB -1.408 28.275 29.700 -0.029 0.000 0.752 162 E HN 0.119 nan 8.360 nan 0.000 0.449 163 A N 0.424 123.184 122.820 -0.100 0.000 1.902 163 A HA -0.199 4.121 4.320 0.001 0.000 0.217 163 A C 2.181 179.641 177.584 -0.206 0.000 1.181 163 A CA 1.935 53.898 52.037 -0.123 0.000 0.623 163 A CB -0.479 18.462 19.000 -0.099 0.000 0.818 163 A HN 0.251 nan 8.150 nan 0.000 0.443 164 M N 0.102 119.506 119.600 -0.327 0.000 2.099 164 M HA 0.055 4.536 4.480 0.001 0.000 0.262 164 M C 2.181 178.238 176.300 -0.406 0.000 1.067 164 M CA 1.660 56.641 55.300 -0.531 0.000 1.124 164 M CB -0.699 31.250 32.600 -1.085 0.000 1.353 164 M HN 0.360 nan 8.290 nan 0.000 0.410 165 A N -0.325 122.332 122.820 -0.273 0.000 1.978 165 A HA -0.245 4.076 4.320 0.001 0.000 0.220 165 A C 2.260 179.758 177.584 -0.144 0.000 1.170 165 A CA 2.151 54.087 52.037 -0.169 0.000 0.636 165 A CB -0.854 18.097 19.000 -0.082 0.000 0.810 165 A HN 0.619 nan 8.150 nan 0.000 0.448 166 K N -0.265 120.052 120.400 -0.139 0.000 2.062 166 K HA -0.119 4.202 4.320 0.001 0.000 0.205 166 K C 2.178 178.707 176.600 -0.118 0.000 1.051 166 K CA 1.517 57.742 56.287 -0.103 0.000 0.941 166 K CB -0.188 32.261 32.500 -0.085 0.000 0.719 166 K HN 0.424 nan 8.250 nan 0.000 0.440 167 K N 0.467 120.767 120.400 -0.166 0.000 2.057 167 K HA -0.112 4.209 4.320 0.001 0.000 0.207 167 K C 1.850 178.346 176.600 -0.174 0.000 1.049 167 K CA 1.334 57.521 56.287 -0.165 0.000 0.931 167 K CB 0.052 32.424 32.500 -0.213 0.000 0.714 167 K HN 0.003 nan 8.250 nan 0.000 0.440 168 V N 1.430 121.195 119.914 -0.248 0.000 2.343 168 V HA -0.236 3.884 4.120 0.001 0.000 0.247 168 V C 2.317 178.362 176.094 -0.082 0.000 1.051 168 V CA 2.170 64.340 62.300 -0.218 0.000 1.036 168 V CB -0.450 31.207 31.823 -0.278 0.000 0.654 168 V HN 0.472 nan 8.190 nan 0.000 0.451 169 E N -0.090 120.069 120.200 -0.069 0.000 2.107 169 E HA -0.213 4.137 4.350 0.001 0.000 0.191 169 E C 2.180 178.769 176.600 -0.019 0.000 0.982 169 E CA 1.258 57.642 56.400 -0.027 0.000 0.809 169 E CB 0.024 29.708 29.700 -0.026 0.000 0.756 169 E HN 0.722 nan 8.360 nan 0.000 0.459 170 E N 0.308 120.487 120.200 -0.034 0.000 2.072 170 E HA -0.135 4.216 4.350 0.001 0.000 0.190 170 E C 1.486 178.081 176.600 -0.008 0.000 0.982 170 E CA 0.943 57.331 56.400 -0.021 0.000 0.803 170 E CB 0.067 29.749 29.700 -0.030 0.000 0.755 170 E HN 0.290 nan 8.360 nan 0.000 0.453 171 E N -0.050 120.141 120.200 -0.015 0.000 2.465 171 E HA 0.098 4.448 4.350 0.001 0.000 0.191 171 E C 0.342 176.964 176.600 0.036 0.000 1.053 171 E CA 0.078 56.483 56.400 0.008 0.000 0.869 171 E CB 0.605 30.302 29.700 -0.004 0.000 0.977 171 E HN 0.293 nan 8.360 nan 0.000 0.483 172 G N 2.341 111.160 108.800 0.033 0.000 2.395 172 G HA2 -0.298 3.663 3.960 0.001 0.000 0.300 172 G HA3 -0.298 3.663 3.960 0.001 0.000 0.300 172 G C 0.136 175.096 174.900 0.100 0.000 0.998 172 G CA 0.150 45.289 45.100 0.065 0.000 1.046 172 G HN 0.190 nan 8.290 nan 0.000 0.513 173 L N -0.785 120.488 121.223 0.084 0.000 2.452 173 L HA 0.545 4.885 4.340 0.001 0.000 0.267 173 L C 0.845 177.866 176.870 0.251 0.000 1.188 173 L CA -0.016 54.916 54.840 0.153 0.000 0.821 173 L CB 0.702 42.803 42.059 0.069 0.000 1.102 173 L HN 0.361 nan 8.230 nan 0.000 0.470 174 E N 0.384 120.773 120.200 0.315 0.000 2.392 174 E HA 0.600 4.950 4.350 0.001 0.000 0.269 174 E C -1.358 175.424 176.600 0.304 0.000 0.924 174 E CA -0.789 55.786 56.400 0.291 0.000 0.784 174 E CB 2.920 32.757 29.700 0.228 0.000 1.292 174 E HN 0.378 nan 8.360 nan 0.000 0.447 175 V N -1.500 118.534 119.914 0.200 0.000 3.019 175 V HA 0.598 4.719 4.120 0.001 0.000 0.317 175 V C -0.138 176.061 176.094 0.176 0.000 1.094 175 V CA -0.995 61.391 62.300 0.143 0.000 1.000 175 V CB 1.265 33.069 31.823 -0.032 0.000 1.060 175 V HN 0.595 nan 8.190 nan 0.000 0.443 176 I N 1.843 122.535 120.570 0.203 0.000 2.529 176 I HA 0.291 4.462 4.170 0.001 0.000 0.284 176 I C 0.679 176.961 176.117 0.276 0.000 1.082 176 I CA -0.380 61.042 61.300 0.203 0.000 1.406 176 I CB 0.791 38.934 38.000 0.238 0.000 1.405 176 I HN 0.826 nan 8.210 nan 0.000 0.548 177 K N 4.034 124.527 120.400 0.155 0.000 3.689 177 K HA -0.181 4.140 4.320 0.001 0.000 0.276 177 K C -2.141 174.520 176.600 0.102 0.000 0.932 177 K CA -0.245 56.087 56.287 0.076 0.000 0.758 177 K CB -0.978 31.477 32.500 -0.074 0.000 1.500 177 K HN 0.476 nan 8.250 nan 0.000 0.448 178 P HA -0.253 nan 4.420 nan 0.000 0.217 178 P C 1.353 178.693 177.300 0.066 0.000 1.150 178 P CA 1.258 64.413 63.100 0.092 0.000 0.832 178 P CB 0.088 31.842 31.700 0.089 0.000 0.787 179 E N 0.611 120.838 120.200 0.045 0.000 2.219 179 E HA -0.192 4.159 4.350 0.001 0.000 0.198 179 E C 1.760 178.371 176.600 0.017 0.000 0.998 179 E CA 1.245 57.661 56.400 0.026 0.000 0.818 179 E CB -1.400 28.308 29.700 0.012 0.000 0.741 179 E HN 0.311 nan 8.360 nan 0.000 0.477 180 L N 0.281 121.511 121.223 0.012 0.000 2.201 180 L HA 0.026 4.367 4.340 0.001 0.000 0.212 180 L C 1.733 178.623 176.870 0.034 0.000 1.105 180 L CA 0.772 55.612 54.840 0.001 0.000 0.775 180 L CB -0.718 41.317 42.059 -0.040 0.000 0.913 180 L HN 0.400 nan 8.230 nan 0.000 0.440 181 G N 0.330 109.164 108.800 0.056 0.000 2.198 181 G HA2 -0.330 3.630 3.960 0.001 0.000 0.260 181 G HA3 -0.330 3.630 3.960 0.001 0.000 0.260 181 G C 0.852 175.795 174.900 0.071 0.000 1.025 181 G CA 0.673 45.809 45.100 0.060 0.000 0.769 181 G HN 0.428 nan 8.290 nan 0.000 0.507 182 T N -2.453 112.161 114.554 0.101 0.000 3.081 182 T HA 0.279 4.630 4.350 0.001 0.000 0.255 182 T C 1.025 175.774 174.700 0.082 0.000 1.113 182 T CA 0.973 63.138 62.100 0.108 0.000 1.082 182 T CB -0.087 68.894 68.868 0.189 0.000 0.939 182 T HN 0.854 nan 8.240 nan 0.000 0.506 183 K N 1.236 121.681 120.400 0.075 0.000 3.939 183 K HA -0.099 4.222 4.320 0.001 0.000 0.281 183 K C -2.717 173.883 176.600 -0.000 0.000 0.981 183 K CA -0.122 56.194 56.287 0.050 0.000 0.833 183 K CB -1.460 31.085 32.500 0.076 0.000 1.501 183 K HN 0.387 nan 8.250 nan 0.000 0.445 184 P HA -0.094 nan 4.420 nan 0.000 0.268 184 P C 0.317 177.495 177.300 -0.202 0.000 1.208 184 P CA 0.104 63.108 63.100 -0.160 0.000 0.777 184 P CB 0.461 32.020 31.700 -0.235 0.000 0.875 185 R N 0.458 120.912 120.500 -0.077 0.000 2.432 185 R HA 0.261 4.602 4.340 0.001 0.000 0.260 185 R C -0.738 175.634 176.300 0.119 0.000 0.935 185 R CA -0.081 56.083 56.100 0.107 0.000 1.080 185 R CB -0.085 30.255 30.300 0.067 0.000 1.155 185 R HN 0.121 nan 8.270 nan 0.000 0.531 186 V N 2.542 122.395 119.914 -0.102 0.000 2.328 186 V HA 0.328 4.448 4.120 0.001 0.000 0.278 186 V C -1.021 174.903 176.094 -0.283 0.000 1.021 186 V CA -0.705 61.545 62.300 -0.083 0.000 0.838 186 V CB 0.408 32.181 31.823 -0.084 0.000 0.999 186 V HN 0.103 nan 8.190 nan 0.000 0.447 187 Y N 3.762 123.966 120.300 -0.159 0.000 2.453 187 Y HA 0.658 5.208 4.550 0.001 0.000 0.326 187 Y C -0.373 175.300 175.900 -0.378 0.000 1.186 187 Y CA -0.854 57.163 58.100 -0.138 0.000 1.200 187 Y CB 1.416 39.863 38.460 -0.021 0.000 1.247 187 Y HN 0.496 nan 8.280 nan 0.000 0.482 188 Y N 0.558 120.977 120.300 0.199 0.000 2.409 188 Y HA 0.408 4.958 4.550 0.001 0.000 0.343 188 Y C -0.194 175.773 175.900 0.111 0.000 0.973 188 Y CA -1.282 56.881 58.100 0.106 0.000 1.064 188 Y CB 1.890 40.379 38.460 0.048 0.000 1.207 188 Y HN 0.352 nan 8.280 nan 0.000 0.452 189 K N 2.726 123.250 120.400 0.207 0.000 2.159 189 K HA 0.294 4.614 4.320 0.001 0.000 0.266 189 K C -0.278 176.405 176.600 0.138 0.000 0.975 189 K CA -0.310 56.069 56.287 0.155 0.000 0.865 189 K CB 0.478 33.039 32.500 0.102 0.000 1.087 189 K HN 0.826 nan 8.250 nan 0.000 0.446 190 N N 2.799 121.592 118.700 0.155 0.000 2.754 190 N HA -0.213 4.527 4.740 0.001 0.000 0.248 190 N C 0.418 175.854 175.510 -0.124 0.000 1.093 190 N CA 0.444 53.535 53.050 0.067 0.000 0.699 190 N CB -0.955 37.519 38.487 -0.023 0.000 1.016 190 N HN 0.561 nan 8.380 nan 0.000 0.552 191 L N 0.487 121.754 121.223 0.073 0.000 2.353 191 L HA -0.116 4.224 4.340 0.001 0.000 0.220 191 L C 2.241 179.133 176.870 0.036 0.000 1.133 191 L CA 1.577 56.448 54.840 0.052 0.000 0.798 191 L CB -0.625 41.508 42.059 0.125 0.000 0.922 191 L HN 0.450 nan 8.230 nan 0.000 0.445 192 Y N -1.846 118.526 120.300 0.120 0.000 2.315 192 Y HA -0.152 4.398 4.550 0.001 0.000 0.288 192 Y C 2.254 178.221 175.900 0.111 0.000 1.154 192 Y CA 0.858 59.023 58.100 0.108 0.000 1.229 192 Y CB -0.965 37.552 38.460 0.096 0.000 0.980 192 Y HN -0.007 nan 8.280 nan 0.000 0.540 193 R N -0.253 119.867 120.500 -0.632 0.000 2.127 193 R HA -0.161 4.179 4.340 0.001 0.000 0.238 193 R C 1.927 178.203 176.300 -0.040 0.000 1.134 193 R CA 1.599 57.505 56.100 -0.324 0.000 0.975 193 R CB -1.067 29.015 30.300 -0.364 0.000 0.865 193 R HN 0.526 nan 8.270 nan 0.000 0.447 194 F N 1.067 120.929 119.950 -0.146 0.000 2.383 194 F HA 0.054 4.581 4.527 0.001 0.000 0.287 194 F C 1.874 177.643 175.800 -0.051 0.000 1.069 194 F CA 0.816 58.756 58.000 -0.101 0.000 1.402 194 F CB 0.332 39.255 39.000 -0.129 0.000 1.116 194 F HN -0.054 nan 8.300 nan 0.000 0.549 195 E N -0.371 119.911 120.200 0.136 0.000 2.340 195 E HA 0.010 4.360 4.350 0.001 0.000 0.194 195 E C 0.496 177.128 176.600 0.055 0.000 0.996 195 E CA 0.264 56.714 56.400 0.083 0.000 0.869 195 E CB 0.307 30.087 29.700 0.132 0.000 0.835 195 E HN 0.113 nan 8.360 nan 0.000 0.493 196 K N 0.724 121.184 120.400 0.099 0.000 2.502 196 K HA 0.381 4.701 4.320 0.001 0.000 0.252 196 K C 0.118 176.762 176.600 0.072 0.000 1.043 196 K CA -0.559 55.794 56.287 0.110 0.000 0.999 196 K CB 0.544 33.160 32.500 0.193 0.000 1.343 196 K HN -0.104 nan 8.250 nan 0.000 0.513 197 N N -0.445 118.295 118.700 0.066 0.000 2.697 197 N HA 0.401 5.141 4.740 0.001 0.000 0.272 197 N C -1.162 174.382 175.510 0.056 0.000 1.381 197 N CA -0.436 52.603 53.050 -0.018 0.000 0.797 197 N CB 1.846 40.265 38.487 -0.115 0.000 1.523 197 N HN 0.465 nan 8.380 nan 0.000 0.518 198 Y N -2.621 117.678 120.300 -0.001 0.000 2.638 198 Y HA 0.787 5.337 4.550 0.001 0.000 0.339 198 Y C -1.099 174.794 175.900 -0.011 0.000 1.084 198 Y CA -1.158 56.945 58.100 0.004 0.000 1.068 198 Y CB 0.768 39.237 38.460 0.015 0.000 1.294 198 Y HN 0.176 nan 8.280 nan 0.000 0.480 199 V N 1.143 121.227 119.914 0.284 0.000 2.656 199 V HA 0.813 4.933 4.120 0.001 0.000 0.307 199 V C -1.038 175.173 176.094 0.195 0.000 1.051 199 V CA 0.159 62.579 62.300 0.201 0.000 0.893 199 V CB 1.737 33.690 31.823 0.216 0.000 0.999 199 V HN 1.201 nan 8.190 nan 0.000 0.426 200 T N 4.137 118.678 114.554 -0.022 0.000 2.816 200 T HA 0.946 5.296 4.350 0.001 0.000 0.299 200 T C -0.881 173.474 174.700 -0.575 0.000 1.230 200 T CA 0.274 62.098 62.100 -0.460 0.000 1.007 200 T CB 1.755 70.466 68.868 -0.262 0.000 1.289 200 T HN 2.029 nan 8.240 nan 0.000 0.508 201 A N 0.107 122.409 122.820 -0.864 0.000 2.490 201 A HA 0.746 5.067 4.320 0.001 0.000 0.292 201 A C -0.698 176.656 177.584 -0.383 0.000 1.047 201 A CA -0.292 51.447 52.037 -0.498 0.000 0.632 201 A CB 0.502 19.347 19.000 -0.258 0.000 1.323 201 A HN 1.377 nan 8.150 nan 0.000 0.448 202 G N 0.189 108.919 108.800 -0.117 0.000 2.644 202 G HA2 0.595 4.555 3.960 0.001 0.000 0.300 202 G HA3 0.595 4.555 3.960 0.001 0.000 0.300 202 G C -1.113 173.921 174.900 0.222 0.000 1.395 202 G CA -0.347 44.812 45.100 0.098 0.000 0.964 202 G HN 0.519 nan 8.290 nan 0.000 0.511 203 I N 2.198 122.880 120.570 0.186 0.000 2.371 203 I HA 0.331 4.501 4.170 0.001 0.000 0.290 203 I C 0.186 176.377 176.117 0.123 0.000 1.028 203 I CA -0.174 61.214 61.300 0.147 0.000 1.345 203 I CB 1.298 39.409 38.000 0.186 0.000 1.407 203 I HN 0.217 nan 8.210 nan 0.000 0.501 204 L N 6.578 127.819 121.223 0.031 0.000 2.346 204 L HA 0.659 4.999 4.340 0.001 0.000 0.276 204 L C -0.845 175.998 176.870 -0.045 0.000 1.006 204 L CA -0.936 53.892 54.840 -0.019 0.000 0.817 204 L CB 1.968 43.940 42.059 -0.145 0.000 1.272 204 L HN 0.158 nan 8.230 nan 0.000 0.421 205 V N 2.762 122.662 119.914 -0.022 0.000 2.376 205 V HA 0.249 4.370 4.120 0.001 0.000 0.287 205 V C -0.023 176.045 176.094 -0.044 0.000 1.015 205 V CA -0.290 61.949 62.300 -0.103 0.000 0.834 205 V CB 1.175 32.832 31.823 -0.277 0.000 1.001 205 V HN 0.916 nan 8.190 nan 0.000 0.428 206 Q N 3.585 123.351 119.800 -0.056 0.000 2.478 206 Q HA -0.253 4.087 4.340 0.001 0.000 0.286 206 Q C 1.222 177.201 176.000 -0.034 0.000 1.299 206 Q CA 0.804 56.586 55.803 -0.036 0.000 0.826 206 Q CB -1.389 27.337 28.738 -0.020 0.000 1.199 206 Q HN 1.569 nan 8.270 nan 0.000 0.451 207 G N -0.979 107.785 108.800 -0.059 0.000 2.205 207 G HA2 -0.262 3.698 3.960 0.001 0.000 0.261 207 G HA3 -0.262 3.698 3.960 0.001 0.000 0.261 207 G C -0.199 174.649 174.900 -0.087 0.000 0.980 207 G CA 0.357 45.408 45.100 -0.082 0.000 0.632 207 G HN 0.436 nan 8.290 nan 0.000 0.533 208 D N -0.310 120.066 120.400 -0.040 0.000 2.457 208 D HA 0.452 5.093 4.640 0.001 0.000 0.240 208 D C 0.527 176.847 176.300 0.034 0.000 1.041 208 D CA -0.285 53.709 54.000 -0.010 0.000 0.861 208 D CB 1.543 42.360 40.800 0.028 0.000 1.394 208 D HN 0.160 nan 8.370 nan 0.000 0.473 209 C N 1.956 121.277 119.300 0.035 0.000 2.517 209 C HA 0.007 4.468 4.460 0.001 0.000 0.403 209 C C 0.438 175.511 174.990 0.139 0.000 1.467 209 C CA -0.231 58.839 59.018 0.086 0.000 1.542 209 C CB -1.799 26.000 27.740 0.098 0.000 2.482 209 C HN 0.357 nan 8.230 nan 0.000 0.610 210 F N 3.687 123.646 119.950 0.015 0.000 2.404 210 F HA 0.372 4.899 4.527 0.001 0.000 0.354 210 F C 0.302 176.124 175.800 0.036 0.000 1.122 210 F CA -0.412 57.601 58.000 0.021 0.000 1.080 210 F CB 0.427 39.437 39.000 0.016 0.000 1.131 210 F HN 0.669 nan 8.300 nan 0.000 0.471 211 E N 3.786 123.659 120.200 -0.545 0.000 2.216 211 E HA 0.483 4.833 4.350 0.001 0.000 0.279 211 E C 0.645 176.921 176.600 -0.540 0.000 0.997 211 E CA 0.230 56.411 56.400 -0.365 0.000 0.817 211 E CB 1.136 30.709 29.700 -0.212 0.000 1.096 211 E HN 0.983 nan 8.360 nan 0.000 0.393 212 G N 2.464 111.140 108.800 -0.206 0.000 2.176 212 G HA2 -0.255 3.706 3.960 0.001 0.000 0.232 212 G HA3 -0.255 3.706 3.960 0.001 0.000 0.232 212 G C 0.185 175.129 174.900 0.073 0.000 0.986 212 G CA -0.071 44.965 45.100 -0.105 0.000 0.643 212 G HN 0.792 nan 8.290 nan 0.000 0.522 213 A N 0.412 123.350 122.820 0.198 0.000 2.488 213 A HA 0.575 4.896 4.320 0.001 0.000 0.249 213 A C 0.610 178.284 177.584 0.151 0.000 1.083 213 A CA 0.387 52.611 52.037 0.312 0.000 0.768 213 A CB 0.283 19.510 19.000 0.379 0.000 1.017 213 A HN 0.398 nan 8.150 nan 0.000 0.496 214 K N 1.724 122.195 120.400 0.119 0.000 2.276 214 K HA 0.461 4.781 4.320 0.001 0.000 0.285 214 K C -1.027 175.593 176.600 0.033 0.000 1.062 214 K CA -0.225 56.102 56.287 0.068 0.000 0.918 214 K CB 1.265 33.802 32.500 0.061 0.000 1.055 214 K HN 0.423 nan 8.250 nan 0.000 0.477 215 V N 3.527 123.441 119.914 0.000 0.000 2.540 215 V HA 0.396 4.516 4.120 0.001 0.000 0.302 215 V C -0.414 175.706 176.094 0.044 0.000 1.035 215 V CA -0.971 61.288 62.300 -0.069 0.000 0.873 215 V CB 1.912 33.496 31.823 -0.398 0.000 0.992 215 V HN 0.419 nan 8.190 nan 0.000 0.428 216 V N 5.260 125.166 119.914 -0.013 0.000 2.588 216 V HA 0.523 4.644 4.120 0.001 0.000 0.304 216 V C -0.736 175.243 176.094 -0.191 0.000 1.042 216 V CA -0.636 61.616 62.300 -0.079 0.000 0.877 216 V CB 1.970 33.763 31.823 -0.051 0.000 0.996 216 V HN 0.688 nan 8.190 nan 0.000 0.425 217 L N 5.389 126.350 121.223 -0.436 0.000 2.307 217 L HA 0.673 5.013 4.340 0.001 0.000 0.284 217 L C -0.325 176.435 176.870 -0.183 0.000 1.023 217 L CA 0.257 54.843 54.840 -0.422 0.000 0.810 217 L CB 1.118 42.620 42.059 -0.928 0.000 1.231 217 L HN 0.636 nan 8.230 nan 0.000 0.423 218 K N 2.443 122.822 120.400 -0.034 0.000 2.443 218 K HA 0.778 5.098 4.320 0.001 0.000 0.251 218 K C -1.255 175.375 176.600 0.049 0.000 0.972 218 K CA -0.787 55.500 56.287 0.001 0.000 0.833 218 K CB 2.201 34.688 32.500 -0.022 0.000 1.317 218 K HN 0.633 nan 8.250 nan 0.000 0.441 219 S N -0.613 115.071 115.700 -0.027 0.000 2.736 219 S HA 0.520 4.991 4.470 0.001 0.000 0.285 219 S C 0.407 174.939 174.600 -0.114 0.000 1.163 219 S CA -0.155 57.953 58.200 -0.153 0.000 1.025 219 S CB 1.246 64.268 63.200 -0.298 0.000 1.030 219 S HN 0.964 nan 8.310 nan 0.000 0.486 220 G N 1.673 110.409 108.800 -0.107 0.000 2.160 220 G HA2 0.159 4.120 3.960 0.001 0.000 0.251 220 G HA3 0.159 4.120 3.960 0.001 0.000 0.251 220 G C 1.315 176.183 174.900 -0.052 0.000 1.008 220 G CA 0.724 45.778 45.100 -0.076 0.000 0.724 220 G HN 2.514 nan 8.290 nan 0.000 0.514 221 G N -0.995 107.777 108.800 -0.046 0.000 2.225 221 G HA2 -0.171 3.790 3.960 0.001 0.000 0.254 221 G HA3 -0.171 3.790 3.960 0.001 0.000 0.254 221 G C 0.400 175.282 174.900 -0.031 0.000 0.988 221 G CA 1.293 46.373 45.100 -0.034 0.000 0.625 221 G HN 1.924 nan 8.290 nan 0.000 0.527 222 K N 0.825 121.205 120.400 -0.034 0.000 2.159 222 K HA 0.682 5.003 4.320 0.001 0.000 0.266 222 K C -0.056 176.525 176.600 -0.032 0.000 0.975 222 K CA -0.779 55.490 56.287 -0.030 0.000 0.865 222 K CB 2.182 34.665 32.500 -0.028 0.000 1.087 222 K HN 0.208 nan 8.250 nan 0.000 0.446 223 E N 2.443 122.622 120.200 -0.036 0.000 2.415 223 E HA -0.029 4.321 4.350 0.001 0.000 0.263 223 E C -0.137 176.432 176.600 -0.052 0.000 0.995 223 E CA -0.257 56.111 56.400 -0.053 0.000 0.915 223 E CB 0.830 30.499 29.700 -0.052 0.000 0.951 223 E HN 0.566 nan 8.360 nan 0.000 0.449 224 V N 3.442 123.310 119.914 -0.076 0.000 3.379 224 V HA 0.331 4.452 4.120 0.001 0.000 0.249 224 V C 0.251 176.272 176.094 -0.122 0.000 1.184 224 V CA 0.832 63.098 62.300 -0.058 0.000 1.106 224 V CB 0.365 32.201 31.823 0.022 0.000 0.826 224 V HN 0.732 nan 8.190 nan 0.000 0.465 225 A N -0.114 122.562 122.820 -0.240 0.000 2.597 225 A HA 0.758 5.078 4.320 0.001 0.000 0.292 225 A C -0.693 176.717 177.584 -0.291 0.000 1.057 225 A CA 0.207 52.090 52.037 -0.257 0.000 0.674 225 A CB 1.519 20.314 19.000 -0.343 0.000 1.278 225 A HN 0.407 nan 8.150 nan 0.000 0.416 226 S N -0.205 115.499 115.700 0.007 0.000 2.556 226 S HA 1.029 5.499 4.470 0.001 0.000 0.271 226 S C -0.477 174.295 174.600 0.286 0.000 1.135 226 S CA -0.043 58.234 58.200 0.128 0.000 0.858 226 S CB 1.615 64.841 63.200 0.043 0.000 1.114 226 S HN 2.657 nan 8.310 nan 0.000 0.468 227 A N 1.047 124.017 122.820 0.249 0.000 2.566 227 A HA 0.766 5.087 4.320 0.001 0.000 0.290 227 A C -1.792 175.833 177.584 0.068 0.000 1.071 227 A CA -0.916 51.205 52.037 0.139 0.000 0.658 227 A CB 1.023 20.081 19.000 0.096 0.000 1.285 227 A HN 0.828 nan 8.150 nan 0.000 0.427 228 E N 0.961 121.192 120.200 0.051 0.000 2.199 228 E HA 0.512 4.863 4.350 0.001 0.000 0.269 228 E C -0.352 176.280 176.600 0.054 0.000 0.899 228 E CA -0.664 55.766 56.400 0.049 0.000 0.772 228 E CB 1.935 31.659 29.700 0.041 0.000 1.155 228 E HN 0.810 nan 8.360 nan 0.000 0.408 229 T N 0.718 115.320 114.554 0.081 0.000 2.932 229 T HA 0.032 4.382 4.350 0.001 0.000 0.312 229 T C 0.418 175.140 174.700 0.037 0.000 1.071 229 T CA -0.734 61.423 62.100 0.095 0.000 1.128 229 T CB 0.304 69.263 68.868 0.151 0.000 0.984 229 T HN 0.516 nan 8.240 nan 0.000 0.549 230 N N 1.252 119.965 118.700 0.022 0.000 2.431 230 N HA 0.227 4.968 4.740 0.001 0.000 0.289 230 N C 0.784 176.275 175.510 -0.031 0.000 1.277 230 N CA -1.232 51.825 53.050 0.012 0.000 0.972 230 N CB -0.280 38.202 38.487 -0.007 0.000 1.143 230 N HN 0.690 nan 8.380 nan 0.000 0.578 231 F N -2.936 116.939 119.950 -0.126 0.000 2.583 231 F HA 0.260 4.787 4.527 0.001 0.000 0.297 231 F C 0.733 176.375 175.800 -0.263 0.000 1.131 231 F CA 0.155 58.013 58.000 -0.236 0.000 1.467 231 F CB -0.641 38.158 39.000 -0.334 0.000 1.097 231 F HN 0.271 nan 8.300 nan 0.000 0.586 232 F N 0.860 120.476 119.950 -0.556 0.000 2.664 232 F HA 0.400 4.927 4.527 0.001 0.000 0.303 232 F C 1.873 177.591 175.800 -0.137 0.000 1.092 232 F CA 0.179 57.955 58.000 -0.375 0.000 1.305 232 F CB 0.365 39.071 39.000 -0.489 0.000 1.054 232 F HN 0.185 nan 8.300 nan 0.000 0.565 233 G N 1.079 109.909 108.800 0.051 0.000 2.168 233 G HA2 -0.292 3.668 3.960 0.001 0.000 0.257 233 G HA3 -0.292 3.668 3.960 0.001 0.000 0.257 233 G C -0.017 174.951 174.900 0.113 0.000 0.997 233 G CA 0.061 45.228 45.100 0.113 0.000 0.708 233 G HN 0.431 nan 8.290 nan 0.000 0.520 234 E N -0.791 119.433 120.200 0.040 0.000 2.222 234 E HA 0.708 5.058 4.350 0.001 0.000 0.272 234 E C -0.096 176.491 176.600 -0.022 0.000 0.982 234 E CA -0.686 55.677 56.400 -0.062 0.000 0.842 234 E CB 1.159 30.766 29.700 -0.156 0.000 1.144 234 E HN 0.570 nan 8.360 nan 0.000 0.397 235 F N -0.834 119.015 119.950 -0.168 0.000 2.626 235 F HA 0.666 5.193 4.527 0.001 0.000 0.311 235 F C -1.177 174.397 175.800 -0.377 0.000 1.088 235 F CA -1.197 56.623 58.000 -0.301 0.000 0.949 235 F CB 1.601 40.378 39.000 -0.373 0.000 1.322 235 F HN 0.220 nan 8.300 nan 0.000 0.461 236 K N 3.040 123.260 120.400 -0.301 0.000 2.615 236 K HA 0.456 4.776 4.320 0.001 0.000 0.249 236 K C -2.414 174.061 176.600 -0.208 0.000 0.977 236 K CA -0.436 55.669 56.287 -0.304 0.000 0.833 236 K CB 1.163 33.470 32.500 -0.323 0.000 1.208 236 K HN 0.755 nan 8.250 nan 0.000 0.443 237 F N 3.262 123.324 119.950 0.188 0.000 2.334 237 F HA 0.241 4.768 4.527 0.001 0.000 0.367 237 F C 0.730 176.585 175.800 0.091 0.000 1.115 237 F CA -0.633 57.433 58.000 0.109 0.000 1.116 237 F CB 0.974 40.027 39.000 0.088 0.000 1.230 237 F HN 0.469 nan 8.300 nan 0.000 0.484 238 D N 1.781 122.307 120.400 0.211 0.000 2.549 238 D HA 0.549 5.189 4.640 0.001 0.000 0.270 238 D C 0.351 176.696 176.300 0.075 0.000 1.181 238 D CA 0.253 54.370 54.000 0.195 0.000 1.070 238 D CB 1.731 42.646 40.800 0.193 0.000 1.154 238 D HN 0.596 nan 8.370 nan 0.000 0.602 239 A N 0.121 123.018 122.820 0.128 0.000 2.869 239 A HA -0.190 4.130 4.320 0.001 0.000 0.280 239 A C -0.165 177.455 177.584 0.060 0.000 1.458 239 A CA 0.648 52.722 52.037 0.062 0.000 0.776 239 A CB -2.307 16.536 19.000 -0.260 0.000 1.028 239 A HN 0.370 nan 8.150 nan 0.000 0.547 240 L N 0.765 122.027 121.223 0.067 0.000 2.292 240 L HA 0.381 4.722 4.340 0.001 0.000 0.284 240 L C 0.393 177.323 176.870 0.100 0.000 1.065 240 L CA -0.853 54.004 54.840 0.029 0.000 0.806 240 L CB 0.795 42.763 42.059 -0.151 0.000 1.175 240 L HN 0.305 nan 8.230 nan 0.000 0.431 241 D N 1.789 122.293 120.400 0.172 0.000 2.383 241 D HA 0.134 4.774 4.640 0.001 0.000 0.248 241 D C -0.045 176.376 176.300 0.201 0.000 1.170 241 D CA -0.307 53.786 54.000 0.155 0.000 0.977 241 D CB 0.762 41.641 40.800 0.130 0.000 1.120 241 D HN 0.400 nan 8.370 nan 0.000 0.481 242 N N -0.163 118.613 118.700 0.126 0.000 2.479 242 N HA 0.421 5.161 4.740 0.001 0.000 0.257 242 N C 0.592 176.163 175.510 0.102 0.000 1.232 242 N CA 0.284 53.404 53.050 0.117 0.000 0.920 242 N CB 1.261 39.781 38.487 0.056 0.000 1.105 242 N HN 0.616 nan 8.380 nan 0.000 0.444 243 G N -0.091 108.766 108.800 0.096 0.000 2.352 243 G HA2 0.035 3.995 3.960 0.001 0.000 0.283 243 G HA3 0.035 3.995 3.960 0.001 0.000 0.283 243 G C -1.792 173.076 174.900 -0.053 0.000 1.308 243 G CA -0.759 44.311 45.100 -0.051 0.000 0.892 243 G HN 0.514 nan 8.290 nan 0.000 0.504 244 E N -0.458 119.609 120.200 -0.221 0.000 2.171 244 E HA 0.686 5.037 4.350 0.001 0.000 0.271 244 E C -1.282 175.142 176.600 -0.293 0.000 0.916 244 E CA -0.690 55.641 56.400 -0.116 0.000 0.774 244 E CB 1.221 30.877 29.700 -0.073 0.000 1.128 244 E HN 0.426 nan 8.360 nan 0.000 0.403 245 Y N 0.815 121.115 120.300 0.001 0.000 2.633 245 Y HA 0.471 5.021 4.550 0.001 0.000 0.339 245 Y C -0.018 175.881 175.900 -0.000 0.000 1.045 245 Y CA -0.855 57.241 58.100 -0.007 0.000 1.098 245 Y CB 2.385 40.843 38.460 -0.003 0.000 1.296 245 Y HN 0.307 nan 8.280 nan 0.000 0.494 246 T N 1.491 116.143 114.554 0.163 0.000 2.848 246 T HA 0.573 4.924 4.350 0.001 0.000 0.285 246 T C -1.265 173.484 174.700 0.082 0.000 0.995 246 T CA -0.667 61.485 62.100 0.087 0.000 0.970 246 T CB 1.260 70.145 68.868 0.028 0.000 0.976 246 T HN 0.312 nan 8.240 nan 0.000 0.441 247 V N 3.558 123.530 119.914 0.097 0.000 2.384 247 V HA 0.444 4.565 4.120 0.001 0.000 0.287 247 V C -0.115 176.028 176.094 0.082 0.000 1.020 247 V CA -0.758 61.606 62.300 0.107 0.000 0.850 247 V CB 1.429 33.389 31.823 0.227 0.000 0.987 247 V HN 0.853 nan 8.190 nan 0.000 0.436 248 E N 5.261 125.484 120.200 0.039 0.000 2.176 248 E HA 0.642 4.992 4.350 0.001 0.000 0.267 248 E C -1.183 175.445 176.600 0.046 0.000 0.893 248 E CA -0.494 55.931 56.400 0.041 0.000 0.761 248 E CB 2.593 32.298 29.700 0.009 0.000 1.133 248 E HN 0.551 nan 8.360 nan 0.000 0.409 249 I N 1.646 122.279 120.570 0.105 0.000 2.603 249 I HA 0.355 4.526 4.170 0.001 0.000 0.300 249 I C -0.512 175.658 176.117 0.088 0.000 1.017 249 I CA -0.687 60.669 61.300 0.094 0.000 1.098 249 I CB 1.811 39.902 38.000 0.151 0.000 1.279 249 I HN 0.410 nan 8.210 nan 0.000 0.437 250 D N 4.775 125.215 120.400 0.068 0.000 2.479 250 D HA 0.559 5.199 4.640 0.001 0.000 0.246 250 D C -1.530 174.805 176.300 0.060 0.000 1.336 250 D CA -0.162 53.870 54.000 0.054 0.000 0.967 250 D CB 1.978 42.806 40.800 0.047 0.000 1.275 250 D HN 0.643 nan 8.370 nan 0.000 0.577 251 A N 3.259 126.074 122.820 -0.008 0.000 2.343 251 A HA 0.547 4.868 4.320 0.001 0.000 0.308 251 A C 0.071 177.514 177.584 -0.234 0.000 1.092 251 A CA -0.425 51.544 52.037 -0.112 0.000 0.751 251 A CB 0.994 19.793 19.000 -0.335 0.000 1.203 251 A HN 0.471 nan 8.150 nan 0.000 0.452 252 D N 1.460 121.780 120.400 -0.132 0.000 2.911 252 D HA -0.204 4.436 4.640 0.001 0.000 0.227 252 D C 1.284 177.552 176.300 -0.053 0.000 1.164 252 D CA 3.064 57.008 54.000 -0.092 0.000 0.782 252 D CB -1.191 39.473 40.800 -0.227 0.000 1.094 252 D HN 2.006 nan 8.370 nan 0.000 0.425 253 G N -0.911 107.877 108.800 -0.020 0.000 2.320 253 G HA2 -0.395 3.565 3.960 0.001 0.000 0.242 253 G HA3 -0.395 3.565 3.960 0.001 0.000 0.242 253 G C 0.394 175.284 174.900 -0.016 0.000 1.033 253 G CA 0.536 45.631 45.100 -0.008 0.000 0.620 253 G HN 0.484 nan 8.290 nan 0.000 0.517 254 K N 1.945 122.319 120.400 -0.044 0.000 2.379 254 K HA 0.471 4.792 4.320 0.001 0.000 0.284 254 K C 0.605 177.205 176.600 -0.001 0.000 1.044 254 K CA 0.594 56.862 56.287 -0.032 0.000 0.974 254 K CB 0.928 33.387 32.500 -0.068 0.000 0.962 254 K HN 0.526 nan 8.250 nan 0.000 0.474 255 S N 2.457 118.178 115.700 0.035 0.000 2.664 255 S HA 0.523 4.993 4.470 0.001 0.000 0.304 255 S C -1.195 173.495 174.600 0.150 0.000 1.099 255 S CA -0.853 57.390 58.200 0.072 0.000 1.003 255 S CB 1.055 64.280 63.200 0.043 0.000 1.092 255 S HN 0.605 nan 8.310 nan 0.000 0.525 256 Y N 0.613 120.918 120.300 0.009 0.000 2.513 256 Y HA 0.592 5.143 4.550 0.001 0.000 0.340 256 Y C -1.053 174.864 175.900 0.029 0.000 1.055 256 Y CA -0.163 57.951 58.100 0.023 0.000 1.020 256 Y CB 1.972 40.455 38.460 0.039 0.000 1.301 256 Y HN 1.187 nan 8.280 nan 0.000 0.453 257 S N 3.573 118.985 115.700 -0.480 0.000 2.541 257 S HA 0.774 5.244 4.470 0.001 0.000 0.271 257 S C -1.872 172.474 174.600 -0.424 0.000 1.133 257 S CA -0.640 57.393 58.200 -0.279 0.000 0.876 257 S CB 2.584 65.697 63.200 -0.144 0.000 1.105 257 S HN 0.736 nan 8.310 nan 0.000 0.470 258 D N 0.196 120.502 120.400 -0.156 0.000 2.683 258 D HA 0.541 5.182 4.640 0.001 0.000 0.246 258 D C -1.061 175.254 176.300 0.025 0.000 1.238 258 D CA -0.147 53.803 54.000 -0.083 0.000 0.759 258 D CB 1.989 42.781 40.800 -0.012 0.000 1.349 258 D HN 0.815 nan 8.370 nan 0.000 0.426 259 T N -1.000 113.574 114.554 0.033 0.000 2.902 259 T HA 0.686 5.036 4.350 0.001 0.000 0.283 259 T C -0.641 174.114 174.700 0.093 0.000 1.009 259 T CA -0.734 61.403 62.100 0.061 0.000 1.051 259 T CB 1.438 70.325 68.868 0.032 0.000 0.999 259 T HN 0.340 nan 8.240 nan 0.000 0.474 260 V N 2.548 122.540 119.914 0.131 0.000 2.760 260 V HA 0.673 4.793 4.120 0.001 0.000 0.309 260 V C -1.210 174.983 176.094 0.165 0.000 1.077 260 V CA -0.745 61.636 62.300 0.137 0.000 0.910 260 V CB 2.135 34.048 31.823 0.151 0.000 1.008 260 V HN 0.961 nan 8.190 nan 0.000 0.424 261 V N 7.500 127.483 119.914 0.114 0.000 2.384 261 V HA 0.516 4.637 4.120 0.001 0.000 0.287 261 V C -0.223 175.932 176.094 0.102 0.000 1.020 261 V CA -0.615 61.753 62.300 0.113 0.000 0.850 261 V CB 1.523 33.380 31.823 0.057 0.000 0.987 261 V HN 0.646 nan 8.190 nan 0.000 0.436 262 I N 4.147 124.812 120.570 0.159 0.000 2.304 262 I HA 0.371 4.541 4.170 0.001 0.000 0.291 262 I C -0.189 175.969 176.117 0.069 0.000 1.018 262 I CA 0.045 61.404 61.300 0.099 0.000 1.260 262 I CB 1.098 39.188 38.000 0.150 0.000 1.390 262 I HN 0.710 nan 8.210 nan 0.000 0.475 263 D N 6.152 126.563 120.400 0.018 0.000 2.468 263 D HA 0.220 4.861 4.640 0.001 0.000 0.272 263 D C -0.135 176.154 176.300 -0.018 0.000 1.221 263 D CA -0.142 53.862 54.000 0.006 0.000 0.860 263 D CB 0.323 41.124 40.800 0.003 0.000 1.190 263 D HN 0.440 nan 8.370 nan 0.000 0.509 264 D N 1.116 121.503 120.400 -0.021 0.000 3.059 264 D HA -0.200 4.441 4.640 0.001 0.000 0.220 264 D C -0.345 175.909 176.300 -0.077 0.000 1.169 264 D CA 1.013 54.987 54.000 -0.044 0.000 0.902 264 D CB -0.562 40.216 40.800 -0.038 0.000 1.116 264 D HN 0.535 nan 8.370 nan 0.000 0.417 265 K N -0.453 119.893 120.400 -0.089 0.000 2.508 265 K HA 0.524 4.844 4.320 0.001 0.000 0.260 265 K C -0.693 175.786 176.600 -0.201 0.000 0.949 265 K CA -0.605 55.600 56.287 -0.136 0.000 0.834 265 K CB 2.200 34.637 32.500 -0.105 0.000 1.365 265 K HN -0.198 nan 8.250 nan 0.000 0.437 266 S N 0.931 116.431 115.700 -0.333 0.000 2.578 266 S HA 0.492 4.962 4.470 0.001 0.000 0.283 266 S C -0.562 173.794 174.600 -0.407 0.000 1.195 266 S CA -0.787 57.063 58.200 -0.584 0.000 1.050 266 S CB 1.370 63.782 63.200 -1.313 0.000 1.012 266 S HN 0.269 nan 8.310 nan 0.000 0.511 267 V N 2.255 121.978 119.914 -0.318 0.000 2.555 267 V HA 0.412 4.533 4.120 0.001 0.000 0.302 267 V C -0.702 175.337 176.094 -0.091 0.000 1.038 267 V CA -0.822 61.388 62.300 -0.149 0.000 0.887 267 V CB 1.981 33.767 31.823 -0.062 0.000 0.991 267 V HN 0.856 nan 8.190 nan 0.000 0.434 268 D N 3.352 123.704 120.400 -0.080 0.000 2.441 268 D HA 0.373 5.013 4.640 0.001 0.000 0.231 268 D C 0.665 176.916 176.300 -0.082 0.000 1.073 268 D CA -0.316 53.628 54.000 -0.093 0.000 0.850 268 D CB 1.348 42.074 40.800 -0.123 0.000 1.062 268 D HN 0.416 nan 8.370 nan 0.000 0.524 269 L N 3.239 124.425 121.223 -0.062 0.000 2.622 269 L HA 0.241 4.581 4.340 0.001 0.000 0.233 269 L C 1.580 178.423 176.870 -0.046 0.000 1.156 269 L CA 0.383 55.221 54.840 -0.004 0.000 0.866 269 L CB -1.106 41.005 42.059 0.086 0.000 0.980 269 L HN 0.729 nan 8.230 nan 0.000 0.448 270 G N 0.205 108.918 108.800 -0.145 0.000 2.598 270 G HA2 -0.304 3.657 3.960 0.001 0.000 0.244 270 G HA3 -0.304 3.657 3.960 0.001 0.000 0.244 270 G C -0.316 174.470 174.900 -0.191 0.000 1.302 270 G CA -0.552 44.412 45.100 -0.226 0.000 0.903 270 G HN 0.071 nan 8.290 nan 0.000 0.575 271 F N 0.490 120.396 119.950 -0.073 0.000 2.445 271 F HA 0.513 5.040 4.527 0.001 0.000 0.359 271 F C 1.172 176.914 175.800 -0.096 0.000 1.101 271 F CA -0.437 57.517 58.000 -0.076 0.000 1.177 271 F CB 0.751 39.717 39.000 -0.057 0.000 1.110 271 F HN 0.218 nan 8.300 nan 0.000 0.522 272 I N 5.473 126.088 120.570 0.076 0.000 2.306 272 I HA 0.170 4.341 4.170 0.001 0.000 0.288 272 I C -0.381 175.647 176.117 -0.148 0.000 1.036 272 I CA -0.582 60.612 61.300 -0.177 0.000 1.221 272 I CB 0.685 38.459 38.000 -0.378 0.000 1.385 272 I HN 0.472 nan 8.210 nan 0.000 0.472 273 K N 7.487 127.815 120.400 -0.119 0.000 2.258 273 K HA 0.643 4.964 4.320 0.001 0.000 0.284 273 K C -0.688 175.859 176.600 -0.089 0.000 1.051 273 K CA -0.285 55.950 56.287 -0.086 0.000 0.923 273 K CB 1.364 33.837 32.500 -0.046 0.000 1.046 273 K HN 0.487 nan 8.250 nan 0.000 0.474 274 L N 0.000 121.169 121.223 -0.090 0.000 2.949 274 L HA 0.000 4.340 4.340 0.001 0.000 0.249 274 L CA 0.000 54.792 54.840 -0.080 0.000 0.813 274 L CB 0.000 41.993 42.059 -0.110 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502