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 1vle_1_N 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 0.000 176.282 176.300 -0.030 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 E N 1.962 122.124 120.200 -0.063 0.000 2.354 2 E HA 0.308 4.658 4.350 0.001 0.000 0.269 2 E C -0.917 175.582 176.600 -0.169 0.000 1.036 2 E CA 0.515 56.859 56.400 -0.093 0.000 0.876 2 E CB 1.018 30.641 29.700 -0.128 0.000 1.009 2 E HN 0.598 nan 8.360 nan 0.000 0.416 3 Q N 1.828 121.542 119.800 -0.144 0.000 2.399 3 Q HA 0.352 4.692 4.340 0.001 0.000 0.276 3 Q C -1.201 174.543 176.000 -0.426 0.000 1.098 3 Q CA -0.900 54.730 55.803 -0.289 0.000 0.827 3 Q CB 1.710 30.292 28.738 -0.260 0.000 1.386 3 Q HN 0.550 nan 8.270 nan 0.000 0.443 4 Y N 0.322 120.381 120.300 -0.402 0.000 2.320 4 Y HA 0.407 4.958 4.550 0.000 0.000 0.324 4 Y C -0.684 174.793 175.900 -0.705 0.000 1.190 4 Y CA -0.103 57.731 58.100 -0.443 0.000 1.215 4 Y CB 0.857 39.151 38.460 -0.277 0.000 1.221 4 Y HN 0.475 nan 8.280 nan 0.000 0.486 5 Y N 1.637 121.853 120.300 -0.140 0.000 2.588 5 Y HA 0.534 5.084 4.550 0.001 0.000 0.343 5 Y C -0.558 175.277 175.900 -0.110 0.000 1.065 5 Y CA -1.299 56.774 58.100 -0.044 0.000 1.038 5 Y CB 2.192 40.661 38.460 0.016 0.000 1.297 5 Y HN 0.447 nan 8.280 nan 0.000 0.467 6 M N 2.308 122.040 119.600 0.222 0.000 2.326 6 M HA 0.757 5.238 4.480 0.001 0.000 0.292 6 M C -2.334 174.069 176.300 0.172 0.000 1.081 6 M CA -0.752 54.679 55.300 0.219 0.000 0.919 6 M CB 1.616 34.387 32.600 0.284 0.000 1.634 6 M HN 0.466 nan 8.290 nan 0.000 0.451 7 V N 6.002 125.998 119.914 0.137 0.000 2.487 7 V HA 0.549 4.670 4.120 0.001 0.000 0.298 7 V C -0.553 175.531 176.094 -0.017 0.000 1.028 7 V CA -0.542 61.788 62.300 0.050 0.000 0.860 7 V CB 1.805 33.660 31.823 0.053 0.000 0.991 7 V HN 0.773 nan 8.190 nan 0.000 0.427 8 I N 3.472 123.950 120.570 -0.155 0.000 2.362 8 I HA 0.375 4.546 4.170 0.001 0.000 0.289 8 I C -0.529 175.573 176.117 -0.024 0.000 0.994 8 I CA -0.375 60.811 61.300 -0.190 0.000 1.158 8 I CB 1.843 39.687 38.000 -0.260 0.000 1.315 8 I HN 0.521 nan 8.210 nan 0.000 0.451 9 D N 6.285 126.665 120.400 -0.033 0.000 2.411 9 D HA 0.143 4.784 4.640 0.001 0.000 0.225 9 D C 0.964 177.281 176.300 0.028 0.000 1.156 9 D CA -0.169 53.849 54.000 0.030 0.000 0.874 9 D CB 1.547 42.371 40.800 0.040 0.000 1.034 9 D HN 0.255 nan 8.370 nan 0.000 0.502 10 V N 4.133 124.078 119.914 0.052 0.000 2.392 10 V HA -0.281 3.840 4.120 0.001 0.000 0.249 10 V C 2.493 178.592 176.094 0.009 0.000 1.059 10 V CA 2.150 64.463 62.300 0.020 0.000 1.051 10 V CB -0.660 31.150 31.823 -0.022 0.000 0.658 10 V HN 0.690 nan 8.190 nan 0.000 0.455 11 A N -0.667 122.146 122.820 -0.013 0.000 2.076 11 A HA -0.218 4.103 4.320 0.001 0.000 0.220 11 A C 2.158 179.767 177.584 0.041 0.000 1.160 11 A CA 1.747 53.781 52.037 -0.006 0.000 0.653 11 A CB -0.327 18.675 19.000 0.003 0.000 0.801 11 A HN 0.600 nan 8.150 nan 0.000 0.455 12 K N -1.833 118.602 120.400 0.058 0.000 2.358 12 K HA 0.157 4.477 4.320 0.001 0.000 0.197 12 K C -0.168 176.492 176.600 0.100 0.000 1.025 12 K CA -0.334 56.005 56.287 0.086 0.000 1.104 12 K CB 0.154 32.716 32.500 0.103 0.000 0.855 12 K HN 0.368 nan 8.250 nan 0.000 0.531 13 C N 2.768 122.133 119.300 0.110 0.000 2.632 13 C HA 0.060 4.520 4.460 0.001 0.000 0.415 13 C C 1.495 176.624 174.990 0.233 0.000 1.332 13 C CA -0.070 59.034 59.018 0.142 0.000 1.874 13 C CB -0.060 27.792 27.740 0.187 0.000 2.596 13 C HN 0.570 nan 8.230 nan 0.000 0.590 14 Q N 1.738 121.600 119.800 0.104 0.000 2.217 14 Q HA 0.198 4.539 4.340 0.001 0.000 0.217 14 Q C 0.232 176.088 176.000 -0.241 0.000 0.844 14 Q CA 0.273 56.120 55.803 0.074 0.000 0.957 14 Q CB 0.107 28.886 28.738 0.069 0.000 1.127 14 Q HN 0.751 nan 8.270 nan 0.000 0.503 15 D N 0.163 120.317 120.400 -0.411 0.000 2.800 15 D HA -0.191 4.449 4.640 0.001 0.000 0.232 15 D C 0.512 176.664 176.300 -0.247 0.000 1.137 15 D CA 0.974 54.640 54.000 -0.557 0.000 0.718 15 D CB -1.408 38.605 40.800 -1.312 0.000 1.084 15 D HN 0.660 nan 8.370 nan 0.000 0.432 16 C N -1.426 117.805 119.300 -0.115 0.000 2.481 16 C HA 0.215 4.676 4.460 0.001 0.000 0.275 16 C C 1.484 176.466 174.990 -0.014 0.000 1.419 16 C CA 0.357 59.346 59.018 -0.049 0.000 1.773 16 C CB -0.806 26.921 27.740 -0.021 0.000 1.862 16 C HN 0.634 nan 8.230 nan 0.000 0.530 17 N N 1.021 119.725 118.700 0.006 0.000 2.829 17 N HA -0.173 4.567 4.740 0.001 0.000 0.250 17 N C 0.007 175.568 175.510 0.084 0.000 1.090 17 N CA 0.821 53.922 53.050 0.085 0.000 0.781 17 N CB -1.515 37.051 38.487 0.132 0.000 1.124 17 N HN 0.615 nan 8.380 nan 0.000 0.559 18 N N 0.636 119.363 118.700 0.045 0.000 2.223 18 N HA -0.055 4.686 4.740 0.001 0.000 0.185 18 N C 1.808 177.335 175.510 0.029 0.000 1.016 18 N CA 1.622 54.681 53.050 0.014 0.000 0.863 18 N CB -0.324 38.157 38.487 -0.011 0.000 0.983 18 N HN 0.493 nan 8.380 nan 0.000 0.429 19 C N 0.274 119.625 119.300 0.085 0.000 2.437 19 C HA -0.127 4.333 4.460 0.001 0.000 0.284 19 C C 2.349 177.418 174.990 0.132 0.000 1.208 19 C CA 0.139 59.213 59.018 0.093 0.000 1.764 19 C CB -1.635 26.217 27.740 0.187 0.000 2.039 19 C HN 0.373 nan 8.230 nan 0.000 0.444 20 F N 1.514 121.464 119.950 -0.002 0.000 2.085 20 F HA -0.256 4.271 4.527 0.000 0.000 0.299 20 F C 2.369 178.136 175.800 -0.055 0.000 1.096 20 F CA 2.214 60.200 58.000 -0.022 0.000 1.227 20 F CB -0.839 38.149 39.000 -0.020 0.000 0.983 20 F HN 0.113 nan 8.300 nan 0.000 0.482 21 M N 0.378 119.911 119.600 -0.111 0.000 2.279 21 M HA 0.013 4.494 4.480 0.001 0.000 0.264 21 M C 2.339 178.534 176.300 -0.174 0.000 1.062 21 M CA 1.520 56.674 55.300 -0.242 0.000 1.099 21 M CB -1.232 31.281 32.600 -0.146 0.000 1.394 21 M HN 0.200 nan 8.290 nan 0.000 0.426 22 G N -1.218 107.528 108.800 -0.091 0.000 2.404 22 G HA2 -0.201 3.759 3.960 0.001 0.000 0.215 22 G HA3 -0.201 3.759 3.960 0.001 0.000 0.215 22 G C 1.622 176.453 174.900 -0.115 0.000 1.174 22 G CA 0.981 46.028 45.100 -0.088 0.000 0.780 22 G HN 0.501 nan 8.290 nan 0.000 0.537 23 C N 0.561 119.827 119.300 -0.056 0.000 2.455 23 C HA -0.037 4.423 4.460 0.001 0.000 0.281 23 C C 3.047 177.940 174.990 -0.161 0.000 1.237 23 C CA 1.232 60.242 59.018 -0.012 0.000 1.726 23 C CB -0.843 26.945 27.740 0.080 0.000 2.068 23 C HN 0.462 nan 8.230 nan 0.000 0.466 24 M N 0.422 119.871 119.600 -0.252 0.000 2.103 24 M HA -0.249 4.231 4.480 0.001 0.000 0.255 24 M C 1.806 177.962 176.300 -0.241 0.000 1.074 24 M CA 2.483 57.595 55.300 -0.314 0.000 1.090 24 M CB -1.203 31.135 32.600 -0.436 0.000 1.325 24 M HN 0.497 nan 8.290 nan 0.000 0.403 25 D N 0.056 120.327 120.400 -0.215 0.000 2.123 25 D HA -0.211 4.430 4.640 0.001 0.000 0.196 25 D C 1.819 178.018 176.300 -0.169 0.000 0.992 25 D CA 1.642 55.540 54.000 -0.170 0.000 0.833 25 D CB 0.015 40.731 40.800 -0.140 0.000 0.954 25 D HN 0.312 nan 8.370 nan 0.000 0.455 26 E N -1.391 118.664 120.200 -0.241 0.000 2.158 26 E HA -0.093 4.257 4.350 0.001 0.000 0.191 26 E C 1.401 177.815 176.600 -0.310 0.000 0.982 26 E CA 1.171 57.379 56.400 -0.321 0.000 0.823 26 E CB 0.064 29.422 29.700 -0.570 0.000 0.766 26 E HN 0.485 nan 8.360 nan 0.000 0.468 27 H N -1.486 117.561 119.070 -0.038 0.000 2.927 27 H HA 0.165 4.721 4.556 0.001 0.000 0.255 27 H C 1.473 176.682 175.328 -0.199 0.000 0.974 27 H CA 0.371 56.371 56.048 -0.079 0.000 1.199 27 H CB 0.291 29.893 29.762 -0.267 0.000 1.447 27 H HN 0.122 nan 8.280 nan 0.000 0.467 28 E N 1.628 121.737 120.200 -0.151 0.000 2.077 28 E HA -0.074 4.277 4.350 0.001 0.000 0.193 28 E C 1.650 178.158 176.600 -0.153 0.000 0.989 28 E CA 0.671 56.961 56.400 -0.183 0.000 0.800 28 E CB 0.097 29.669 29.700 -0.213 0.000 0.746 28 E HN 0.355 nan 8.360 nan 0.000 0.452 29 L N 0.786 121.918 121.223 -0.151 0.000 2.640 29 L HA 0.129 4.469 4.340 0.001 0.000 0.230 29 L C 0.010 176.758 176.870 -0.203 0.000 1.123 29 L CA -0.084 54.663 54.840 -0.155 0.000 0.900 29 L CB 0.237 42.214 42.059 -0.137 0.000 1.146 29 L HN -0.075 nan 8.230 nan 0.000 0.484 30 N N 0.328 118.879 118.700 -0.248 0.000 2.335 30 N HA 0.371 5.111 4.740 0.001 0.000 0.304 30 N C -0.907 174.270 175.510 -0.555 0.000 1.135 30 N CA -0.428 52.335 53.050 -0.478 0.000 0.817 30 N CB 1.877 39.991 38.487 -0.622 0.000 1.294 30 N HN 0.003 nan 8.380 nan 0.000 0.497 31 E N 0.374 120.130 120.200 -0.741 0.000 2.210 31 E HA 0.317 4.667 4.350 0.001 0.000 0.266 31 E C -0.996 175.172 176.600 -0.719 0.000 0.883 31 E CA -0.480 55.618 56.400 -0.504 0.000 0.761 31 E CB 1.824 31.363 29.700 -0.267 0.000 1.156 31 E HN 0.429 nan 8.360 nan 0.000 0.412 32 W N 3.942 125.234 121.300 -0.013 0.000 2.453 32 W HA 0.308 4.969 4.660 0.001 0.000 0.298 32 W C -2.306 174.300 176.519 0.146 0.000 0.983 32 W CA -2.031 55.314 57.345 0.000 0.000 1.600 32 W CB 0.942 30.282 29.460 -0.201 0.000 1.430 32 W HN 0.296 nan 8.180 nan 0.000 0.422 33 P HA -0.001 nan 4.420 nan 0.000 0.260 33 P C 1.040 178.476 177.300 0.227 0.000 1.172 33 P CA 1.956 65.168 63.100 0.186 0.000 0.760 33 P CB 0.683 32.453 31.700 0.118 0.000 0.773 34 G N 1.730 110.585 108.800 0.092 0.000 2.258 34 G HA2 -0.331 3.629 3.960 0.001 0.000 0.233 34 G HA3 -0.331 3.629 3.960 0.001 0.000 0.233 34 G C 0.531 175.285 174.900 -0.244 0.000 1.006 34 G CA 0.066 45.102 45.100 -0.107 0.000 0.620 34 G HN 0.503 nan 8.290 nan 0.000 0.511 35 Y N -0.187 120.203 120.300 0.150 0.000 2.678 35 Y HA 0.585 5.135 4.550 0.001 0.000 0.274 35 Y C 1.367 177.330 175.900 0.104 0.000 1.114 35 Y CA 0.944 59.126 58.100 0.137 0.000 1.274 35 Y CB 0.835 39.385 38.460 0.148 0.000 1.438 35 Y HN 0.450 nan 8.280 nan 0.000 0.493 36 T N -0.444 114.304 114.554 0.323 0.000 2.907 36 T HA 0.661 5.011 4.350 0.001 0.000 0.344 36 T C -1.417 173.401 174.700 0.197 0.000 1.675 36 T CA -0.344 61.885 62.100 0.214 0.000 1.076 36 T CB 0.588 69.579 68.868 0.205 0.000 1.483 36 T HN 0.310 nan 8.240 nan 0.000 0.487 37 A N 2.205 125.101 122.820 0.127 0.000 2.259 37 A HA 0.767 5.087 4.320 0.001 0.000 0.278 37 A C 0.849 178.490 177.584 0.095 0.000 1.107 37 A CA 0.119 52.194 52.037 0.063 0.000 0.828 37 A CB -0.034 18.977 19.000 0.020 0.000 1.111 37 A HN 1.729 nan 8.150 nan 0.000 0.498 38 S N 0.479 116.182 115.700 0.004 0.000 2.568 38 S HA 0.262 4.733 4.470 0.001 0.000 0.282 38 S C 0.352 174.964 174.600 0.019 0.000 1.338 38 S CA -0.178 58.013 58.200 -0.014 0.000 1.045 38 S CB -0.043 63.100 63.200 -0.094 0.000 0.873 38 S HN 0.815 nan 8.310 nan 0.000 0.516 39 M N 2.278 121.852 119.600 -0.044 0.000 2.243 39 M HA 0.123 4.603 4.480 0.001 0.000 0.341 39 M C 0.163 176.329 176.300 -0.223 0.000 1.130 39 M CA -0.156 55.054 55.300 -0.151 0.000 1.162 39 M CB 0.620 32.847 32.600 -0.622 0.000 1.497 39 M HN 0.946 nan 8.290 nan 0.000 0.456 40 Q N 4.133 123.728 119.800 -0.342 0.000 2.267 40 Q HA 0.272 4.613 4.340 0.001 0.000 0.255 40 Q C -0.942 174.782 176.000 -0.460 0.000 0.923 40 Q CA -0.519 54.999 55.803 -0.475 0.000 0.925 40 Q CB 0.901 29.206 28.738 -0.722 0.000 1.195 40 Q HN 0.713 nan 8.270 nan 0.000 0.417 41 R N 2.221 122.564 120.500 -0.262 0.000 2.502 41 R HA 0.109 4.449 4.340 0.001 0.000 0.292 41 R C 0.835 177.084 176.300 -0.086 0.000 0.998 41 R CA 1.423 57.424 56.100 -0.165 0.000 1.056 41 R CB 0.143 30.376 30.300 -0.112 0.000 0.939 41 R HN 1.070 nan 8.270 nan 0.000 0.411 42 G N 1.332 110.134 108.800 0.004 0.000 2.238 42 G HA2 -0.241 3.720 3.960 0.001 0.000 0.217 42 G HA3 -0.241 3.720 3.960 0.001 0.000 0.217 42 G C 0.013 175.039 174.900 0.210 0.000 0.996 42 G CA -0.454 44.722 45.100 0.127 0.000 0.632 42 G HN 0.733 nan 8.290 nan 0.000 0.503 43 H N 0.433 119.485 119.070 -0.031 0.000 2.679 43 H HA 0.515 5.071 4.556 0.001 0.000 0.369 43 H C 0.554 175.689 175.328 -0.322 0.000 1.178 43 H CA -0.192 55.707 56.048 -0.249 0.000 1.419 43 H CB 0.549 30.242 29.762 -0.115 0.000 1.458 43 H HN 0.131 nan 8.280 nan 0.000 0.605 44 R N 2.574 122.649 120.500 -0.709 0.000 2.748 44 R HA 0.001 4.341 4.340 0.001 0.000 0.283 44 R C 0.014 176.241 176.300 -0.122 0.000 1.507 44 R CA -0.378 55.499 56.100 -0.372 0.000 1.666 44 R CB 0.287 30.391 30.300 -0.327 0.000 1.237 44 R HN 0.678 nan 8.270 nan 0.000 0.633 45 W N 0.741 121.933 121.300 -0.180 0.000 2.321 45 W HA -0.156 4.504 4.660 0.000 0.000 0.306 45 W C 0.989 177.535 176.519 0.046 0.000 1.217 45 W CA 0.682 58.023 57.345 -0.008 0.000 1.257 45 W CB -0.169 29.315 29.460 0.040 0.000 1.145 45 W HN 0.222 nan 8.180 nan 0.000 0.509 46 M N 1.675 121.443 119.600 0.279 0.000 2.055 46 M HA 0.235 4.715 4.480 0.001 0.000 0.347 46 M C -0.882 175.416 176.300 -0.004 0.000 1.123 46 M CA -0.350 55.057 55.300 0.178 0.000 1.035 46 M CB 0.312 33.045 32.600 0.222 0.000 1.484 46 M HN -0.219 nan 8.290 nan 0.000 0.428 47 N N 6.040 124.752 118.700 0.021 0.000 2.511 47 N HA 0.349 5.089 4.740 0.001 0.000 0.249 47 N C -1.538 173.947 175.510 -0.040 0.000 0.971 47 N CA -0.269 52.748 53.050 -0.055 0.000 0.938 47 N CB 0.559 39.081 38.487 0.059 0.000 1.131 47 N HN 0.830 nan 8.380 nan 0.000 0.505 48 I N 2.928 123.439 120.570 -0.099 0.000 2.294 48 I HA 0.097 4.267 4.170 0.001 0.000 0.295 48 I C 0.672 176.789 176.117 0.001 0.000 1.098 48 I CA -0.377 60.897 61.300 -0.043 0.000 1.277 48 I CB 0.399 38.364 38.000 -0.057 0.000 1.434 48 I HN 0.177 nan 8.210 nan 0.000 0.498 49 E N 7.315 127.514 120.200 -0.003 0.000 2.354 49 E HA 0.329 4.679 4.350 0.001 0.000 0.269 49 E C -0.318 176.455 176.600 0.289 0.000 1.036 49 E CA -0.279 56.179 56.400 0.097 0.000 0.876 49 E CB 1.168 30.883 29.700 0.026 0.000 1.009 49 E HN 0.479 nan 8.360 nan 0.000 0.416 50 R N 2.208 122.932 120.500 0.372 0.000 2.534 50 R HA 0.521 4.862 4.340 0.001 0.000 0.301 50 R C 0.125 176.582 176.300 0.262 0.000 0.961 50 R CA -0.693 55.661 56.100 0.423 0.000 0.871 50 R CB 2.247 32.777 30.300 0.385 0.000 1.170 50 R HN 0.250 nan 8.270 nan 0.000 0.446 51 R N 2.475 123.036 120.500 0.101 0.000 2.518 51 R HA 0.162 4.503 4.340 0.001 0.000 0.296 51 R C -1.014 175.184 176.300 -0.170 0.000 1.080 51 R CA -0.357 55.662 56.100 -0.135 0.000 0.922 51 R CB 1.525 31.491 30.300 -0.557 0.000 1.184 51 R HN 0.706 nan 8.270 nan 0.000 0.445 52 E N 3.202 123.336 120.200 -0.109 0.000 2.349 52 E HA 0.303 4.654 4.350 0.001 0.000 0.265 52 E C -0.444 176.102 176.600 -0.090 0.000 1.064 52 E CA -0.365 55.984 56.400 -0.085 0.000 0.886 52 E CB 1.422 31.099 29.700 -0.037 0.000 1.036 52 E HN 0.353 nan 8.360 nan 0.000 0.413 53 R N 0.622 121.094 120.500 -0.046 0.000 2.744 53 R HA 0.574 4.915 4.340 0.001 0.000 0.279 53 R C -0.028 176.258 176.300 -0.024 0.000 0.977 53 R CA -0.362 55.706 56.100 -0.054 0.000 0.906 53 R CB 2.064 32.368 30.300 0.007 0.000 1.197 53 R HN 0.795 nan 8.270 nan 0.000 0.463 54 G N 0.837 109.554 108.800 -0.137 0.000 2.642 54 G HA2 -0.256 3.705 3.960 0.001 0.000 0.231 54 G HA3 -0.256 3.705 3.960 0.001 0.000 0.231 54 G C -0.634 174.239 174.900 -0.046 0.000 1.338 54 G CA -0.201 44.829 45.100 -0.116 0.000 0.883 54 G HN 0.842 nan 8.290 nan 0.000 0.570 55 T N -3.265 111.271 114.554 -0.030 0.000 2.909 55 T HA 0.568 4.919 4.350 0.001 0.000 0.299 55 T C -0.291 174.417 174.700 0.013 0.000 1.073 55 T CA 0.034 62.136 62.100 0.003 0.000 0.999 55 T CB 2.019 70.883 68.868 -0.007 0.000 1.098 55 T HN 1.790 nan 8.240 nan 0.000 0.477 56 Y N 4.575 124.845 120.300 -0.050 0.000 2.904 56 Y HA 0.226 4.777 4.550 0.001 0.000 0.336 56 Y C -1.305 174.548 175.900 -0.079 0.000 1.263 56 Y CA -0.774 57.291 58.100 -0.058 0.000 1.547 56 Y CB 0.729 39.163 38.460 -0.043 0.000 1.272 56 Y HN 0.537 nan 8.280 nan 0.000 0.596 57 P HA 0.128 nan 4.420 nan 0.000 0.267 57 P C -0.384 176.637 177.300 -0.466 0.000 1.289 57 P CA 0.490 62.956 63.100 -1.056 0.000 0.866 57 P CB 0.417 31.346 31.700 -1.286 0.000 1.309 58 R N 1.147 121.455 120.500 -0.320 0.000 3.039 58 R HA 0.201 4.541 4.340 0.001 0.000 0.336 58 R C 0.165 176.426 176.300 -0.066 0.000 1.258 58 R CA -0.279 55.688 56.100 -0.223 0.000 1.125 58 R CB -0.237 29.913 30.300 -0.250 0.000 1.427 58 R HN 0.386 nan 8.270 nan 0.000 0.588 59 N N 0.134 118.808 118.700 -0.043 0.000 2.447 59 N HA 0.294 5.035 4.740 0.001 0.000 0.271 59 N C -0.577 174.946 175.510 0.022 0.000 1.226 59 N CA -0.687 52.390 53.050 0.045 0.000 0.980 59 N CB 0.829 39.339 38.487 0.038 0.000 1.206 59 N HN -0.014 nan 8.380 nan 0.000 0.558 60 D N -1.462 118.967 120.400 0.049 0.000 2.692 60 D HA 0.487 5.127 4.640 0.001 0.000 0.303 60 D C -1.363 174.917 176.300 -0.033 0.000 1.278 60 D CA -0.677 53.316 54.000 -0.011 0.000 0.852 60 D CB 0.900 41.664 40.800 -0.060 0.000 1.375 60 D HN 0.665 nan 8.370 nan 0.000 0.453 61 I N -0.407 120.104 120.570 -0.097 0.000 2.841 61 I HA 0.476 4.646 4.170 0.001 0.000 0.298 61 I C -1.927 173.980 176.117 -0.351 0.000 1.304 61 I CA -0.550 60.625 61.300 -0.208 0.000 1.019 61 I CB 1.826 39.699 38.000 -0.213 0.000 1.282 61 I HN 0.423 nan 8.210 nan 0.000 0.432 62 N N 4.801 123.243 118.700 -0.429 0.000 2.357 62 N HA 0.512 5.252 4.740 0.001 0.000 0.284 62 N C -2.020 173.249 175.510 -0.401 0.000 1.236 62 N CA -0.419 52.402 53.050 -0.382 0.000 0.774 62 N CB 2.229 40.670 38.487 -0.078 0.000 1.534 62 N HN 0.407 nan 8.380 nan 0.000 0.478 63 Y N -0.286 120.099 120.300 0.142 0.000 2.499 63 Y HA 0.484 5.034 4.550 0.001 0.000 0.347 63 Y C 0.315 176.123 175.900 -0.153 0.000 0.987 63 Y CA -0.946 57.192 58.100 0.063 0.000 1.044 63 Y CB 2.272 40.752 38.460 0.032 0.000 1.245 63 Y HN 0.180 nan 8.280 nan 0.000 0.461 64 R N 3.149 123.495 120.500 -0.257 0.000 2.407 64 R HA 0.429 4.769 4.340 0.001 0.000 0.298 64 R C -3.204 172.968 176.300 -0.213 0.000 1.166 64 R CA -1.952 53.859 56.100 -0.482 0.000 1.006 64 R CB 1.094 30.628 30.300 -1.277 0.000 1.145 64 R HN 0.347 nan 8.270 nan 0.000 0.538 65 P HA 0.047 nan 4.420 nan 0.000 0.267 65 P C -1.094 176.292 177.300 0.143 0.000 1.205 65 P CA 0.358 63.501 63.100 0.072 0.000 0.765 65 P CB 0.995 32.753 31.700 0.097 0.000 0.828 66 T N 5.670 120.293 114.554 0.114 0.000 3.068 66 T HA 0.336 4.686 4.350 0.001 0.000 0.364 66 T C -2.283 172.509 174.700 0.155 0.000 1.161 66 T CA -1.366 60.823 62.100 0.148 0.000 1.155 66 T CB 1.135 70.043 68.868 0.068 0.000 1.060 66 T HN 0.288 nan 8.240 nan 0.000 0.513 67 P HA 0.359 nan 4.420 nan 0.000 0.345 67 P C -0.106 177.266 177.300 0.120 0.000 1.344 67 P CA -0.598 62.608 63.100 0.177 0.000 0.803 67 P CB 0.836 32.658 31.700 0.204 0.000 1.876 68 C N 0.632 120.002 119.300 0.116 0.000 2.463 68 C HA 0.266 4.726 4.460 0.001 0.000 0.380 68 C C 2.205 177.209 174.990 0.023 0.000 1.264 68 C CA -0.471 58.531 59.018 -0.027 0.000 2.161 68 C CB -1.159 26.423 27.740 -0.265 0.000 2.515 68 C HN 0.335 nan 8.230 nan 0.000 0.565 69 M N 2.404 121.906 119.600 -0.163 0.000 2.492 69 M HA 0.028 4.508 4.480 0.001 0.000 0.262 69 M C 0.979 177.258 176.300 -0.034 0.000 1.090 69 M CA 0.932 56.118 55.300 -0.189 0.000 1.110 69 M CB -1.494 30.787 32.600 -0.532 0.000 1.407 69 M HN 0.927 nan 8.290 nan 0.000 0.470 70 H N -0.658 118.339 119.070 -0.122 0.000 2.594 70 H HA -0.145 4.411 4.556 0.001 0.000 0.316 70 H C 0.436 175.714 175.328 -0.084 0.000 1.107 70 H CA 0.382 56.377 56.048 -0.089 0.000 1.133 70 H CB -2.212 27.508 29.762 -0.070 0.000 1.459 70 H HN 0.573 nan 8.280 nan 0.000 0.411 71 C N -1.284 117.999 119.300 -0.028 0.000 2.634 71 C HA 0.005 4.466 4.460 0.001 0.000 0.417 71 C C 2.132 177.134 174.990 0.019 0.000 1.334 71 C CA -0.346 58.665 59.018 -0.010 0.000 1.829 71 C CB 0.684 28.428 27.740 0.006 0.000 2.665 71 C HN 0.673 nan 8.230 nan 0.000 0.614 72 E N 0.832 121.050 120.200 0.031 0.000 2.153 72 E HA -0.184 4.167 4.350 0.001 0.000 0.194 72 E C 0.890 177.515 176.600 0.041 0.000 0.988 72 E CA 1.063 57.488 56.400 0.041 0.000 0.811 72 E CB -0.061 29.677 29.700 0.064 0.000 0.746 72 E HN 0.811 nan 8.360 nan 0.000 0.466 73 N N 0.292 119.019 118.700 0.045 0.000 3.012 73 N HA 0.266 5.006 4.740 0.001 0.000 0.270 73 N C -1.298 174.237 175.510 0.043 0.000 1.469 73 N CA -0.396 52.680 53.050 0.043 0.000 0.928 73 N CB 0.603 39.119 38.487 0.048 0.000 1.219 73 N HN -0.045 nan 8.380 nan 0.000 0.492 74 A N 2.471 125.309 122.820 0.031 0.000 2.444 74 A HA 0.248 4.568 4.320 0.001 0.000 0.273 74 A C -1.526 176.071 177.584 0.022 0.000 1.136 74 A CA -1.008 51.044 52.037 0.023 0.000 0.799 74 A CB 0.371 19.368 19.000 -0.005 0.000 1.081 74 A HN 0.479 nan 8.150 nan 0.000 0.509 75 P HA -0.136 nan 4.420 nan 0.000 0.217 75 P C 1.386 178.691 177.300 0.008 0.000 1.150 75 P CA 1.679 64.790 63.100 0.018 0.000 0.832 75 P CB -0.111 31.599 31.700 0.017 0.000 0.787 76 C N -3.015 116.286 119.300 0.001 0.000 2.448 76 C HA 0.072 4.532 4.460 0.001 0.000 0.280 76 C C 2.533 177.522 174.990 -0.001 0.000 1.398 76 C CA -0.196 58.818 59.018 -0.006 0.000 1.774 76 C CB -1.676 26.051 27.740 -0.021 0.000 1.888 76 C HN 0.057 nan 8.230 nan 0.000 0.519 77 V N 1.920 121.834 119.914 0.000 0.000 2.407 77 V HA -0.059 4.061 4.120 0.001 0.000 0.245 77 V C 3.026 179.134 176.094 0.024 0.000 1.041 77 V CA 2.113 64.422 62.300 0.015 0.000 1.040 77 V CB -1.150 30.683 31.823 0.017 0.000 0.671 77 V HN 0.601 nan 8.190 nan 0.000 0.455 78 A N -0.376 122.456 122.820 0.019 0.000 1.930 78 A HA -0.143 4.178 4.320 0.001 0.000 0.217 78 A C 2.029 179.622 177.584 0.015 0.000 1.175 78 A CA 1.461 53.509 52.037 0.019 0.000 0.627 78 A CB -0.201 18.809 19.000 0.017 0.000 0.815 78 A HN 0.532 nan 8.150 nan 0.000 0.443 79 K N -0.827 119.580 120.400 0.012 0.000 2.455 79 K HA 0.170 4.490 4.320 0.001 0.000 0.206 79 K C 1.123 177.730 176.600 0.011 0.000 1.027 79 K CA 0.405 56.697 56.287 0.008 0.000 1.113 79 K CB 0.529 33.030 32.500 0.002 0.000 0.850 79 K HN 0.354 nan 8.250 nan 0.000 0.503 80 G N 1.315 110.125 108.800 0.017 0.000 2.985 80 G HA2 -0.140 3.820 3.960 0.001 0.000 0.209 80 G HA3 -0.140 3.820 3.960 0.001 0.000 0.209 80 G C 0.556 175.475 174.900 0.030 0.000 1.165 80 G CA -0.253 44.861 45.100 0.024 0.000 0.776 80 G HN 0.357 nan 8.290 nan 0.000 0.541 81 N N -0.064 118.652 118.700 0.026 0.000 2.716 81 N HA -0.225 4.515 4.740 0.001 0.000 0.250 81 N C 1.477 177.006 175.510 0.031 0.000 1.033 81 N CA 1.534 54.599 53.050 0.025 0.000 0.727 81 N CB -1.323 37.176 38.487 0.021 0.000 0.950 81 N HN 1.034 nan 8.380 nan 0.000 0.541 82 G N -1.869 106.955 108.800 0.040 0.000 2.179 82 G HA2 -0.286 3.674 3.960 0.001 0.000 0.260 82 G HA3 -0.286 3.674 3.960 0.001 0.000 0.260 82 G C 0.910 175.849 174.900 0.064 0.000 0.977 82 G CA 1.043 46.170 45.100 0.046 0.000 0.641 82 G HN 1.188 nan 8.290 nan 0.000 0.533 83 A N -0.874 121.985 122.820 0.065 0.000 2.218 83 A HA 0.652 4.972 4.320 0.001 0.000 0.209 83 A C 0.847 178.493 177.584 0.103 0.000 1.168 83 A CA 1.463 53.546 52.037 0.076 0.000 0.804 83 A CB 0.404 19.439 19.000 0.060 0.000 0.834 83 A HN 1.123 nan 8.150 nan 0.000 0.482 84 V N 0.336 120.315 119.914 0.107 0.000 2.686 84 V HA 0.519 4.639 4.120 0.001 0.000 0.306 84 V C -0.888 175.293 176.094 0.144 0.000 1.065 84 V CA -0.833 61.516 62.300 0.081 0.000 0.894 84 V CB 1.308 33.130 31.823 -0.001 0.000 1.004 84 V HN 0.444 nan 8.190 nan 0.000 0.424 85 Y N 1.286 121.584 120.300 -0.004 0.000 2.602 85 Y HA 0.816 5.366 4.550 0.001 0.000 0.342 85 Y C -0.525 175.385 175.900 0.016 0.000 1.029 85 Y CA -1.463 56.639 58.100 0.004 0.000 1.080 85 Y CB 1.733 40.194 38.460 0.002 0.000 1.284 85 Y HN 0.591 nan 8.280 nan 0.000 0.485 86 Q N 2.526 122.384 119.800 0.097 0.000 2.331 86 Q HA 0.486 4.827 4.340 0.001 0.000 0.267 86 Q C -1.020 175.054 176.000 0.124 0.000 1.006 86 Q CA -0.896 54.925 55.803 0.030 0.000 0.818 86 Q CB 1.372 30.135 28.738 0.041 0.000 1.276 86 Q HN 0.888 nan 8.270 nan 0.000 0.450 87 R N 2.301 122.856 120.500 0.092 0.000 2.546 87 R HA 0.157 4.497 4.340 0.001 0.000 0.266 87 R C 0.532 176.887 176.300 0.091 0.000 1.086 87 R CA -0.469 55.717 56.100 0.142 0.000 1.160 87 R CB 0.626 31.017 30.300 0.152 0.000 1.138 87 R HN 0.737 nan 8.270 nan 0.000 0.567 88 E N 0.975 121.224 120.200 0.082 0.000 2.204 88 E HA -0.173 4.177 4.350 0.001 0.000 0.194 88 E C 0.635 177.244 176.600 0.016 0.000 0.989 88 E CA 1.394 57.821 56.400 0.045 0.000 0.824 88 E CB 0.033 29.755 29.700 0.037 0.000 0.756 88 E HN 0.576 nan 8.360 nan 0.000 0.477 89 D N -1.057 119.360 120.400 0.029 0.000 2.336 89 D HA 0.016 4.656 4.640 0.001 0.000 0.229 89 D C 1.248 177.545 176.300 -0.006 0.000 1.061 89 D CA 0.772 54.755 54.000 -0.028 0.000 0.875 89 D CB 0.244 41.051 40.800 0.012 0.000 0.904 89 D HN 0.220 nan 8.370 nan 0.000 0.525 90 G N 0.198 109.004 108.800 0.010 0.000 2.258 90 G HA2 -0.278 3.682 3.960 0.001 0.000 0.233 90 G HA3 -0.278 3.682 3.960 0.001 0.000 0.233 90 G C 0.266 175.189 174.900 0.039 0.000 1.006 90 G CA -0.007 45.084 45.100 -0.015 0.000 0.620 90 G HN 0.430 nan 8.290 nan 0.000 0.511 91 I N 1.831 122.448 120.570 0.078 0.000 2.618 91 I HA 0.279 4.449 4.170 0.001 0.000 0.284 91 I C 0.644 176.829 176.117 0.113 0.000 1.146 91 I CA -0.100 61.254 61.300 0.090 0.000 1.425 91 I CB 1.143 39.170 38.000 0.046 0.000 1.383 91 I HN -0.073 nan 8.210 nan 0.000 0.562 92 V N 8.271 128.350 119.914 0.275 0.000 2.370 92 V HA 0.419 4.539 4.120 0.001 0.000 0.279 92 V C 0.105 176.090 176.094 -0.181 0.000 1.029 92 V CA -0.405 61.862 62.300 -0.055 0.000 0.870 92 V CB 1.296 33.042 31.823 -0.128 0.000 0.984 92 V HN 0.459 nan 8.190 nan 0.000 0.451 93 L N 5.659 126.608 121.223 -0.457 0.000 2.381 93 L HA 0.624 4.965 4.340 0.001 0.000 0.268 93 L C -0.537 176.082 176.870 -0.418 0.000 0.997 93 L CA -0.648 53.924 54.840 -0.447 0.000 0.818 93 L CB 2.492 44.261 42.059 -0.484 0.000 1.310 93 L HN 0.434 nan 8.230 nan 0.000 0.416 94 I N 1.598 122.058 120.570 -0.184 0.000 2.395 94 I HA 0.098 4.268 4.170 0.001 0.000 0.289 94 I C 0.163 176.317 176.117 0.062 0.000 1.023 94 I CA -0.196 61.068 61.300 -0.060 0.000 1.350 94 I CB 1.066 39.021 38.000 -0.076 0.000 1.409 94 I HN 0.564 nan 8.210 nan 0.000 0.507 95 D N 8.889 129.381 120.400 0.153 0.000 2.338 95 D HA 0.106 4.747 4.640 0.001 0.000 0.255 95 D C -1.710 174.634 176.300 0.074 0.000 1.237 95 D CA -1.731 52.367 54.000 0.163 0.000 0.883 95 D CB 1.585 42.465 40.800 0.133 0.000 1.087 95 D HN 0.219 nan 8.370 nan 0.000 0.485 96 P HA -0.155 nan 4.420 nan 0.000 0.218 96 P C 0.781 178.093 177.300 0.021 0.000 1.146 96 P CA 1.102 64.223 63.100 0.034 0.000 0.820 96 P CB 0.483 32.211 31.700 0.047 0.000 0.778 97 E N -0.981 119.233 120.200 0.023 0.000 2.132 97 E HA 0.045 4.396 4.350 0.001 0.000 0.193 97 E C 1.798 178.413 176.600 0.024 0.000 0.951 97 E CA 0.635 57.045 56.400 0.017 0.000 0.843 97 E CB -0.474 29.231 29.700 0.009 0.000 0.807 97 E HN 0.261 nan 8.360 nan 0.000 0.467 98 K N 1.114 121.532 120.400 0.029 0.000 2.211 98 K HA -0.040 4.280 4.320 0.001 0.000 0.204 98 K C 1.943 178.573 176.600 0.049 0.000 1.047 98 K CA 1.111 57.419 56.287 0.034 0.000 0.935 98 K CB -0.023 32.498 32.500 0.035 0.000 0.728 98 K HN 0.015 nan 8.250 nan 0.000 0.452 99 A N 1.444 124.296 122.820 0.053 0.000 2.072 99 A HA -0.031 4.289 4.320 0.001 0.000 0.216 99 A C 0.396 178.035 177.584 0.091 0.000 1.156 99 A CA 0.338 52.417 52.037 0.070 0.000 0.701 99 A CB -0.041 18.992 19.000 0.056 0.000 0.816 99 A HN 0.128 nan 8.150 nan 0.000 0.458 100 K N -0.407 120.028 120.400 0.058 0.000 2.550 100 K HA 0.235 4.555 4.320 0.001 0.000 0.280 100 K C 1.089 177.776 176.600 0.144 0.000 0.987 100 K CA 0.780 57.104 56.287 0.061 0.000 1.048 100 K CB -0.082 32.435 32.500 0.028 0.000 0.879 100 K HN 0.667 nan 8.250 nan 0.000 0.491 101 G N 2.662 111.622 108.800 0.265 0.000 2.148 101 G HA2 -0.308 3.652 3.960 0.001 0.000 0.254 101 G HA3 -0.308 3.652 3.960 0.001 0.000 0.254 101 G C -0.271 174.803 174.900 0.290 0.000 0.981 101 G CA 0.164 45.458 45.100 0.323 0.000 0.670 101 G HN 0.577 nan 8.290 nan 0.000 0.528 102 K N 0.156 120.774 120.400 0.363 0.000 2.624 102 K HA 0.323 4.643 4.320 0.001 0.000 0.200 102 K C 1.151 177.857 176.600 0.177 0.000 1.036 102 K CA -0.606 55.795 56.287 0.191 0.000 1.029 102 K CB 0.849 33.431 32.500 0.137 0.000 1.317 102 K HN 0.145 nan 8.250 nan 0.000 0.555 103 K N 0.961 121.238 120.400 -0.205 0.000 2.360 103 K HA -0.175 4.146 4.320 0.001 0.000 0.201 103 K C 0.813 177.316 176.600 -0.162 0.000 1.046 103 K CA 1.263 57.266 56.287 -0.474 0.000 0.945 103 K CB 0.209 32.156 32.500 -0.922 0.000 0.750 103 K HN 0.345 nan 8.250 nan 0.000 0.464 104 E N 1.175 121.318 120.200 -0.094 0.000 2.118 104 E HA -0.172 4.178 4.350 0.001 0.000 0.195 104 E C 1.755 178.341 176.600 -0.023 0.000 0.992 104 E CA 0.842 57.206 56.400 -0.059 0.000 0.804 104 E CB -0.271 29.406 29.700 -0.038 0.000 0.741 104 E HN 0.202 nan 8.360 nan 0.000 0.458 105 L N 0.410 121.645 121.223 0.020 0.000 2.064 105 L HA -0.280 4.061 4.340 0.001 0.000 0.216 105 L C 2.294 179.166 176.870 0.003 0.000 1.077 105 L CA 1.174 56.029 54.840 0.026 0.000 0.766 105 L CB -0.561 41.535 42.059 0.062 0.000 0.890 105 L HN 0.253 nan 8.230 nan 0.000 0.435 106 L N -0.533 120.694 121.223 0.005 0.000 2.043 106 L HA -0.283 4.057 4.340 0.001 0.000 0.212 106 L C 2.063 178.901 176.870 -0.054 0.000 1.075 106 L CA 1.411 56.232 54.840 -0.032 0.000 0.752 106 L CB -0.796 41.237 42.059 -0.044 0.000 0.891 106 L HN 0.372 nan 8.230 nan 0.000 0.432 107 D N -0.572 119.797 120.400 -0.053 0.000 2.350 107 D HA -0.120 4.521 4.640 0.001 0.000 0.216 107 D C 2.000 178.273 176.300 -0.044 0.000 0.968 107 D CA 1.635 55.602 54.000 -0.055 0.000 0.894 107 D CB -0.073 40.694 40.800 -0.056 0.000 0.909 107 D HN 0.466 nan 8.370 nan 0.000 0.520 108 T N -2.487 112.047 114.554 -0.033 0.000 3.148 108 T HA 0.027 4.377 4.350 0.001 0.000 0.253 108 T C 0.914 175.600 174.700 -0.022 0.000 1.134 108 T CA -0.341 61.745 62.100 -0.024 0.000 1.051 108 T CB -0.428 68.431 68.868 -0.014 0.000 0.959 108 T HN -0.027 nan 8.240 nan 0.000 0.525 109 C N 3.163 122.446 119.300 -0.028 0.000 2.239 109 C HA 0.520 4.981 4.460 0.001 0.000 0.325 109 C C -1.030 173.934 174.990 -0.044 0.000 1.231 109 C CA -1.627 57.386 59.018 -0.008 0.000 1.652 109 C CB 0.940 28.678 27.740 -0.002 0.000 2.284 109 C HN 0.390 nan 8.230 nan 0.000 0.499 110 P HA -0.021 nan 4.420 nan 0.000 0.223 110 P C 0.316 177.406 177.300 -0.350 0.000 1.151 110 P CA 1.249 64.188 63.100 -0.268 0.000 0.787 110 P CB 0.055 31.503 31.700 -0.420 0.000 0.788 111 Y N -1.416 118.869 120.300 -0.025 0.000 2.500 111 Y HA 0.329 4.879 4.550 0.000 0.000 0.270 111 Y C 1.793 177.677 175.900 -0.027 0.000 1.134 111 Y CA 0.414 58.506 58.100 -0.014 0.000 1.293 111 Y CB -0.637 37.822 38.460 -0.001 0.000 1.063 111 Y HN -0.085 nan 8.280 nan 0.000 0.534 112 G N 0.969 109.804 108.800 0.058 0.000 2.273 112 G HA2 -0.287 3.673 3.960 0.001 0.000 0.280 112 G HA3 -0.287 3.673 3.960 0.001 0.000 0.280 112 G C 0.735 175.600 174.900 -0.059 0.000 1.047 112 G CA 0.599 45.674 45.100 -0.043 0.000 0.869 112 G HN 0.557 nan 8.290 nan 0.000 0.502 113 V N -3.387 116.539 119.914 0.021 0.000 3.623 113 V HA 0.557 4.677 4.120 0.001 0.000 0.271 113 V C 1.311 177.452 176.094 0.078 0.000 1.248 113 V CA 0.817 63.178 62.300 0.102 0.000 1.156 113 V CB -0.198 31.671 31.823 0.077 0.000 0.870 113 V HN 0.436 nan 8.190 nan 0.000 0.453 114 M N 0.885 120.419 119.600 -0.109 0.000 2.277 114 M HA 0.570 5.050 4.480 0.001 0.000 0.350 114 M C -1.238 174.881 176.300 -0.301 0.000 1.180 114 M CA -0.316 54.923 55.300 -0.101 0.000 1.103 114 M CB 1.599 34.147 32.600 -0.088 0.000 1.577 114 M HN 0.193 nan 8.290 nan 0.000 0.459 115 Y N 0.692 120.927 120.300 -0.109 0.000 2.477 115 Y HA 0.304 4.854 4.550 0.001 0.000 0.347 115 Y C -0.867 175.006 175.900 -0.046 0.000 0.981 115 Y CA -0.973 56.990 58.100 -0.228 0.000 1.033 115 Y CB 1.369 39.378 38.460 -0.752 0.000 1.245 115 Y HN 0.635 nan 8.280 nan 0.000 0.455 116 W N 5.583 126.884 121.300 0.003 0.000 2.311 116 W HA 0.198 4.858 4.660 0.000 0.000 0.310 116 W C -0.660 176.078 176.519 0.366 0.000 1.274 116 W CA -0.286 57.145 57.345 0.143 0.000 1.215 116 W CB 1.014 30.524 29.460 0.083 0.000 1.227 116 W HN 0.560 nan 8.180 nan 0.000 0.523 117 N N 5.006 123.543 118.700 -0.271 0.000 2.437 117 N HA -0.044 4.696 4.740 0.001 0.000 0.243 117 N C 0.968 176.184 175.510 -0.490 0.000 1.041 117 N CA 0.212 53.157 53.050 -0.174 0.000 0.940 117 N CB 0.973 39.386 38.487 -0.123 0.000 1.133 117 N HN 0.460 nan 8.380 nan 0.000 0.506 118 E N 2.702 122.821 120.200 -0.134 0.000 2.070 118 E HA -0.248 4.102 4.350 0.001 0.000 0.197 118 E C 1.038 177.616 176.600 -0.037 0.000 1.004 118 E CA 1.345 57.755 56.400 0.017 0.000 0.805 118 E CB 0.109 29.886 29.700 0.127 0.000 0.744 118 E HN 0.778 nan 8.360 nan 0.000 0.451 119 E N 0.323 120.483 120.200 -0.066 0.000 2.107 119 E HA -0.141 4.209 4.350 0.001 0.000 0.191 119 E C 1.402 177.952 176.600 -0.083 0.000 0.982 119 E CA 0.776 57.143 56.400 -0.055 0.000 0.809 119 E CB 0.256 29.923 29.700 -0.055 0.000 0.756 119 E HN 0.073 nan 8.360 nan 0.000 0.459 120 E N 0.642 120.755 120.200 -0.145 0.000 2.479 120 E HA 0.005 4.355 4.350 0.001 0.000 0.193 120 E C -0.210 176.253 176.600 -0.229 0.000 1.049 120 E CA -0.033 56.277 56.400 -0.150 0.000 0.870 120 E CB 0.107 29.726 29.700 -0.135 0.000 0.944 120 E HN 0.249 nan 8.360 nan 0.000 0.492 121 N N 0.807 119.302 118.700 -0.341 0.000 2.686 121 N HA -0.187 4.554 4.740 0.001 0.000 0.261 121 N C -0.790 174.282 175.510 -0.729 0.000 1.001 121 N CA 0.707 53.504 53.050 -0.422 0.000 0.764 121 N CB -1.002 37.515 38.487 0.051 0.000 0.898 121 N HN 0.073 nan 8.380 nan 0.000 0.544 122 V N -0.901 118.270 119.914 -1.238 0.000 3.167 122 V HA 0.679 4.800 4.120 0.001 0.000 0.293 122 V C -0.943 174.839 176.094 -0.520 0.000 1.379 122 V CA -0.464 61.434 62.300 -0.669 0.000 1.019 122 V CB 2.091 33.768 31.823 -0.243 0.000 1.115 122 V HN 0.417 nan 8.190 nan 0.000 0.442 123 A N 4.624 127.413 122.820 -0.051 0.000 2.440 123 A HA 0.744 5.064 4.320 0.001 0.000 0.251 123 A C -0.226 177.353 177.584 -0.010 0.000 1.089 123 A CA -0.033 52.062 52.037 0.097 0.000 0.779 123 A CB 0.407 19.506 19.000 0.165 0.000 1.022 123 A HN 0.846 nan 8.150 nan 0.000 0.492 124 Q N 0.343 120.149 119.800 0.009 0.000 2.451 124 Q HA 0.662 5.002 4.340 0.001 0.000 0.281 124 Q C -1.021 174.750 176.000 -0.383 0.000 1.099 124 Q CA -0.967 54.763 55.803 -0.122 0.000 0.806 124 Q CB 2.640 31.486 28.738 0.179 0.000 1.419 124 Q HN 0.867 nan 8.270 nan 0.000 0.427 125 K N -1.856 117.953 120.400 -0.987 0.000 2.886 125 K HA 0.271 4.591 4.320 0.001 0.000 0.291 125 K C -1.356 174.483 176.600 -1.269 0.000 1.057 125 K CA -0.779 54.827 56.287 -1.134 0.000 0.797 125 K CB -0.060 32.183 32.500 -0.429 0.000 1.490 125 K HN 0.598 nan 8.250 nan 0.000 0.365 126 C N 2.247 121.190 119.300 -0.594 0.000 2.419 126 C HA 0.163 4.624 4.460 0.001 0.000 0.398 126 C C 1.461 176.384 174.990 -0.112 0.000 1.498 126 C CA 1.142 60.059 59.018 -0.169 0.000 1.494 126 C CB -1.301 26.474 27.740 0.059 0.000 2.485 126 C HN 0.732 nan 8.230 nan 0.000 0.608 127 T N 2.598 117.137 114.554 -0.025 0.000 3.044 127 T HA 0.129 4.479 4.350 0.001 0.000 0.260 127 T C 0.943 175.696 174.700 0.088 0.000 1.019 127 T CA 0.229 62.368 62.100 0.064 0.000 0.921 127 T CB -0.249 68.642 68.868 0.038 0.000 1.053 127 T HN 0.968 nan 8.240 nan 0.000 0.533 128 M N 1.249 120.883 119.600 0.057 0.000 2.393 128 M HA -0.244 4.237 4.480 0.001 0.000 0.201 128 M C 0.050 176.225 176.300 -0.208 0.000 0.403 128 M CA 0.348 55.569 55.300 -0.132 0.000 0.471 128 M CB -2.180 30.194 32.600 -0.377 0.000 1.669 128 M HN 0.684 nan 8.290 nan 0.000 0.864 129 C N -0.889 118.354 119.300 -0.094 0.000 3.447 129 C HA -0.186 4.274 4.460 0.001 0.000 0.270 129 C C 2.032 176.750 174.990 -0.453 0.000 1.417 129 C CA 0.506 59.369 59.018 -0.259 0.000 2.101 129 C CB -3.111 24.314 27.740 -0.525 0.000 1.375 129 C HN 0.910 nan 8.230 nan 0.000 0.564 130 A N 1.244 123.934 122.820 -0.216 0.000 1.940 130 A HA -0.216 4.104 4.320 0.001 0.000 0.219 130 A C 2.117 179.466 177.584 -0.392 0.000 1.176 130 A CA 2.039 53.981 52.037 -0.159 0.000 0.631 130 A CB -0.629 18.473 19.000 0.171 0.000 0.814 130 A HN 1.037 nan 8.150 nan 0.000 0.446 131 H N -0.608 117.890 119.070 -0.952 0.000 2.421 131 H HA -0.025 4.532 4.556 0.001 0.000 0.298 131 H C 1.819 176.703 175.328 -0.740 0.000 1.087 131 H CA 1.563 56.838 56.048 -1.288 0.000 1.330 131 H CB -0.775 28.036 29.762 -1.585 0.000 1.388 131 H HN 0.459 nan 8.280 nan 0.000 0.526 132 L N 0.327 120.716 121.223 -1.390 0.000 2.131 132 L HA -0.026 4.314 4.340 0.001 0.000 0.206 132 L C 2.845 179.456 176.870 -0.432 0.000 1.087 132 L CA 0.435 54.643 54.840 -1.052 0.000 0.767 132 L CB -0.178 40.995 42.059 -1.478 0.000 0.917 132 L HN 0.160 nan 8.230 nan 0.000 0.441 133 L N -0.560 120.444 121.223 -0.365 0.000 2.291 133 L HA -0.143 4.197 4.340 0.001 0.000 0.214 133 L C 1.332 178.204 176.870 0.003 0.000 1.120 133 L CA 0.691 55.459 54.840 -0.120 0.000 0.799 133 L CB -0.397 41.530 42.059 -0.221 0.000 0.925 133 L HN 0.261 nan 8.230 nan 0.000 0.446 134 D N -0.795 119.581 120.400 -0.041 0.000 2.340 134 D HA -0.007 4.634 4.640 0.001 0.000 0.220 134 D C 0.257 176.583 176.300 0.043 0.000 1.039 134 D CA 0.570 54.608 54.000 0.063 0.000 0.866 134 D CB 0.177 41.069 40.800 0.154 0.000 0.913 134 D HN 0.130 nan 8.370 nan 0.000 0.523 135 D N 0.977 121.372 120.400 -0.010 0.000 2.440 135 D HA 0.050 4.691 4.640 0.001 0.000 0.239 135 D C 1.073 177.407 176.300 0.057 0.000 1.084 135 D CA -0.293 53.716 54.000 0.015 0.000 0.843 135 D CB 1.263 42.040 40.800 -0.039 0.000 1.097 135 D HN -0.248 nan 8.370 nan 0.000 0.531 136 E N 1.505 121.738 120.200 0.055 0.000 2.171 136 E HA -0.124 4.227 4.350 0.001 0.000 0.197 136 E C 1.500 178.124 176.600 0.040 0.000 0.997 136 E CA 0.761 57.189 56.400 0.046 0.000 0.810 136 E CB 0.144 29.866 29.700 0.037 0.000 0.738 136 E HN 0.386 nan 8.360 nan 0.000 0.467 137 S N 0.173 115.906 115.700 0.055 0.000 2.419 137 S HA -0.138 4.332 4.470 0.001 0.000 0.233 137 S C 0.655 175.308 174.600 0.088 0.000 1.016 137 S CA 0.216 58.451 58.200 0.057 0.000 0.974 137 S CB -0.270 62.970 63.200 0.067 0.000 0.786 137 S HN 0.461 nan 8.310 nan 0.000 0.492 138 W N 3.032 124.260 121.300 -0.121 0.000 2.110 138 W HA 0.342 5.003 4.660 0.001 0.000 0.450 138 W C 1.138 177.563 176.519 -0.158 0.000 0.893 138 W CA -0.580 56.660 57.345 -0.175 0.000 1.688 138 W CB -0.206 29.102 29.460 -0.252 0.000 1.779 138 W HN 0.266 nan 8.180 nan 0.000 0.300 139 A N 6.106 128.661 122.820 -0.442 0.000 1.927 139 A HA -0.244 4.076 4.320 0.001 0.000 0.220 139 A C -0.365 176.840 177.584 -0.631 0.000 1.185 139 A CA 1.751 53.519 52.037 -0.449 0.000 0.639 139 A CB -1.720 17.075 19.000 -0.343 0.000 0.820 139 A HN 0.490 nan 8.150 nan 0.000 0.451 140 P HA -0.103 nan 4.420 nan 0.000 0.219 140 P C 0.046 177.010 177.300 -0.560 0.000 1.146 140 P CA 1.122 63.656 63.100 -0.943 0.000 0.808 140 P CB -0.121 30.640 31.700 -1.565 0.000 0.779 141 K N -1.146 118.901 120.400 -0.589 0.000 3.035 141 K HA -0.191 4.129 4.320 0.001 0.000 0.262 141 K C 0.195 176.799 176.600 0.007 0.000 1.024 141 K CA 0.665 56.892 56.287 -0.099 0.000 0.748 141 K CB -1.986 30.506 32.500 -0.013 0.000 1.247 141 K HN 0.415 nan 8.250 nan 0.000 0.482 142 M N -3.742 115.830 119.600 -0.047 0.000 2.520 142 M HA 0.526 5.006 4.480 0.001 0.000 0.280 142 M C -3.069 173.070 176.300 -0.267 0.000 1.232 142 M CA -2.457 52.645 55.300 -0.330 0.000 0.892 142 M CB 2.288 34.793 32.600 -0.158 0.000 1.728 142 M HN -0.354 nan 8.290 nan 0.000 0.475 143 P HA 0.143 nan 4.420 nan 0.000 0.271 143 P C 0.102 177.260 177.300 -0.236 0.000 1.238 143 P CA -0.302 62.520 63.100 -0.463 0.000 0.794 143 P CB 0.458 31.840 31.700 -0.531 0.000 0.959 144 R N 0.465 120.833 120.500 -0.220 0.000 2.092 144 R HA -0.081 4.259 4.340 0.001 0.000 0.231 144 R C 2.015 178.242 176.300 -0.123 0.000 1.119 144 R CA 1.389 57.421 56.100 -0.114 0.000 0.970 144 R CB -1.874 28.329 30.300 -0.162 0.000 0.864 144 R HN 0.577 nan 8.270 nan 0.000 0.440 145 C N 0.546 119.713 119.300 -0.221 0.000 2.418 145 C HA -0.055 4.405 4.460 0.001 0.000 0.280 145 C C 2.850 177.492 174.990 -0.580 0.000 1.223 145 C CA 0.639 59.446 59.018 -0.351 0.000 1.736 145 C CB -1.479 25.946 27.740 -0.525 0.000 2.056 145 C HN 0.496 nan 8.230 nan 0.000 0.459 146 A N 0.100 122.425 122.820 -0.824 0.000 1.903 146 A HA -0.314 4.006 4.320 0.001 0.000 0.219 146 A C 2.229 179.692 177.584 -0.201 0.000 1.191 146 A CA 2.344 54.000 52.037 -0.635 0.000 0.638 146 A CB -1.329 17.470 19.000 -0.336 0.000 0.823 146 A HN 0.869 nan 8.150 nan 0.000 0.451 147 H N -1.049 117.901 119.070 -0.201 0.000 2.428 147 H HA -0.037 4.519 4.556 0.001 0.000 0.296 147 H C 1.489 176.765 175.328 -0.087 0.000 1.062 147 H CA 1.388 57.379 56.048 -0.094 0.000 1.350 147 H CB 0.071 29.845 29.762 0.020 0.000 1.403 147 H HN 0.449 nan 8.280 nan 0.000 0.533 148 N N 0.046 118.657 118.700 -0.149 0.000 2.494 148 N HA -0.040 4.700 4.740 0.001 0.000 0.182 148 N C 0.206 175.625 175.510 -0.152 0.000 1.076 148 N CA 0.026 52.979 53.050 -0.162 0.000 0.908 148 N CB -0.172 38.267 38.487 -0.080 0.000 0.967 148 N HN 0.158 nan 8.380 nan 0.000 0.449 149 C N -0.645 118.576 119.300 -0.131 0.000 2.679 149 C HA 0.364 4.824 4.460 0.001 0.000 0.417 149 C C 1.782 176.641 174.990 -0.219 0.000 1.302 149 C CA 0.117 59.088 59.018 -0.077 0.000 1.973 149 C CB 0.129 27.901 27.740 0.053 0.000 2.715 149 C HN 0.559 nan 8.230 nan 0.000 0.628 150 G N 1.185 109.858 108.800 -0.210 0.000 3.651 150 G HA2 0.144 4.105 3.960 0.001 0.000 0.267 150 G HA3 0.144 4.105 3.960 0.001 0.000 0.267 150 G C 0.793 175.510 174.900 -0.306 0.000 1.009 150 G CA 0.097 45.014 45.100 -0.304 0.000 0.866 150 G HN 0.671 nan 8.290 nan 0.000 0.488 151 S N 0.458 116.037 115.700 -0.201 0.000 2.578 151 S HA 0.246 4.716 4.470 0.001 0.000 0.231 151 S C 0.453 175.194 174.600 0.235 0.000 0.994 151 S CA -0.641 57.597 58.200 0.062 0.000 0.956 151 S CB -0.121 63.133 63.200 0.091 0.000 0.870 151 S HN 0.400 nan 8.310 nan 0.000 0.494 152 F N -0.035 119.962 119.950 0.079 0.000 3.067 152 F HA -0.223 4.304 4.527 0.001 0.000 0.279 152 F C 1.058 176.903 175.800 0.074 0.000 0.945 152 F CA -0.129 57.920 58.000 0.082 0.000 0.948 152 F CB -2.404 36.630 39.000 0.056 0.000 0.898 152 F HN 0.081 nan 8.300 nan 0.000 0.746 153 V N -2.081 117.926 119.914 0.155 0.000 2.725 153 V HA -0.098 4.022 4.120 0.001 0.000 0.247 153 V C 0.970 177.021 176.094 -0.071 0.000 1.058 153 V CA 1.175 63.477 62.300 0.002 0.000 1.080 153 V CB -0.223 31.504 31.823 -0.160 0.000 0.713 153 V HN 0.311 nan 8.190 nan 0.000 0.465 154 Y N 0.201 120.556 120.300 0.092 0.000 2.352 154 Y HA 0.567 5.117 4.550 0.001 0.000 0.326 154 Y C 0.341 176.318 175.900 0.127 0.000 1.166 154 Y CA -0.811 57.352 58.100 0.104 0.000 1.182 154 Y CB 0.934 39.452 38.460 0.098 0.000 1.216 154 Y HN 0.062 nan 8.280 nan 0.000 0.474 155 E N 3.072 123.457 120.200 0.307 0.000 2.373 155 E HA 0.266 4.616 4.350 0.001 0.000 0.251 155 E C -2.033 174.733 176.600 0.276 0.000 0.923 155 E CA -0.542 55.998 56.400 0.234 0.000 0.798 155 E CB 0.684 30.468 29.700 0.140 0.000 1.303 155 E HN 0.515 nan 8.360 nan 0.000 0.412 156 F N 6.372 126.410 119.950 0.147 0.000 2.427 156 F HA 0.510 5.037 4.527 0.000 0.000 0.346 156 F C -1.455 174.433 175.800 0.147 0.000 1.120 156 F CA -0.641 57.442 58.000 0.139 0.000 1.033 156 F CB 0.518 39.573 39.000 0.092 0.000 1.126 156 F HN 0.382 nan 8.300 nan 0.000 0.462 157 L N 3.002 123.953 121.223 -0.453 0.000 2.409 157 L HA 0.639 4.979 4.340 0.001 0.000 0.255 157 L C -1.532 175.196 176.870 -0.236 0.000 1.027 157 L CA -1.333 53.369 54.840 -0.229 0.000 0.834 157 L CB 1.847 43.872 42.059 -0.055 0.000 1.426 157 L HN 0.517 nan 8.230 nan 0.000 0.411 158 K N 0.303 120.648 120.400 -0.092 0.000 2.604 158 K HA 0.715 5.035 4.320 0.001 0.000 0.247 158 K C -1.159 175.404 176.600 -0.062 0.000 0.956 158 K CA -0.081 56.119 56.287 -0.144 0.000 0.896 158 K CB 1.442 33.763 32.500 -0.298 0.000 1.131 158 K HN 0.992 nan 8.250 nan 0.000 0.440 159 T N 0.499 115.077 114.554 0.040 0.000 2.618 159 T HA 0.392 4.742 4.350 0.001 0.000 0.293 159 T C -0.779 173.969 174.700 0.080 0.000 1.093 159 T CA -0.364 61.748 62.100 0.019 0.000 1.061 159 T CB 1.073 69.921 68.868 -0.032 0.000 1.498 159 T HN 0.608 nan 8.240 nan 0.000 0.494 160 T N 0.509 115.073 114.554 0.017 0.000 2.882 160 T HA 0.464 4.814 4.350 0.001 0.000 0.287 160 T C -2.009 172.698 174.700 0.012 0.000 1.014 160 T CA -1.260 60.858 62.100 0.031 0.000 1.049 160 T CB 0.832 69.697 68.868 -0.005 0.000 1.001 160 T HN 0.301 nan 8.240 nan 0.000 0.525 161 P HA -0.011 nan 4.420 nan 0.000 0.218 161 P C 1.174 178.435 177.300 -0.065 0.000 1.149 161 P CA 0.794 63.915 63.100 0.036 0.000 0.817 161 P CB 0.094 31.860 31.700 0.110 0.000 0.785 162 E N -0.098 120.076 120.200 -0.043 0.000 2.051 162 E HA -0.142 4.208 4.350 0.001 0.000 0.192 162 E C 2.137 178.680 176.600 -0.094 0.000 0.991 162 E CA 1.640 58.008 56.400 -0.054 0.000 0.799 162 E CB -1.339 28.342 29.700 -0.033 0.000 0.748 162 E HN 0.133 nan 8.360 nan 0.000 0.449 163 A N 0.475 123.229 122.820 -0.110 0.000 1.898 163 A HA -0.167 4.153 4.320 0.001 0.000 0.216 163 A C 2.184 179.637 177.584 -0.217 0.000 1.181 163 A CA 1.832 53.789 52.037 -0.134 0.000 0.620 163 A CB -0.503 18.430 19.000 -0.112 0.000 0.819 163 A HN 0.265 nan 8.150 nan 0.000 0.442 164 M N 0.352 119.746 119.600 -0.342 0.000 2.117 164 M HA -0.033 4.448 4.480 0.001 0.000 0.262 164 M C 2.128 178.180 176.300 -0.413 0.000 1.065 164 M CA 1.689 56.662 55.300 -0.545 0.000 1.114 164 M CB -0.659 31.279 32.600 -1.103 0.000 1.361 164 M HN 0.377 nan 8.290 nan 0.000 0.408 165 A N -0.017 122.639 122.820 -0.273 0.000 1.883 165 A HA -0.247 4.074 4.320 0.001 0.000 0.217 165 A C 2.285 179.777 177.584 -0.153 0.000 1.186 165 A CA 2.216 54.148 52.037 -0.174 0.000 0.624 165 A CB -0.917 18.029 19.000 -0.088 0.000 0.822 165 A HN 0.622 nan 8.150 nan 0.000 0.444 166 K N -0.172 120.147 120.400 -0.135 0.000 2.032 166 K HA -0.221 4.100 4.320 0.001 0.000 0.209 166 K C 2.204 178.733 176.600 -0.119 0.000 1.048 166 K CA 1.927 58.152 56.287 -0.103 0.000 0.927 166 K CB -0.236 32.212 32.500 -0.085 0.000 0.712 166 K HN 0.436 nan 8.250 nan 0.000 0.441 167 K N 0.415 120.718 120.400 -0.162 0.000 2.032 167 K HA -0.137 4.183 4.320 0.001 0.000 0.209 167 K C 1.953 178.447 176.600 -0.176 0.000 1.048 167 K CA 1.560 57.749 56.287 -0.163 0.000 0.927 167 K CB -0.057 32.321 32.500 -0.204 0.000 0.712 167 K HN 0.024 nan 8.250 nan 0.000 0.441 168 V N 1.492 121.252 119.914 -0.257 0.000 2.282 168 V HA -0.281 3.839 4.120 0.001 0.000 0.249 168 V C 2.350 178.385 176.094 -0.099 0.000 1.057 168 V CA 2.336 64.491 62.300 -0.242 0.000 1.032 168 V CB -0.494 31.146 31.823 -0.303 0.000 0.645 168 V HN 0.496 nan 8.190 nan 0.000 0.447 169 E N -0.248 119.905 120.200 -0.078 0.000 2.107 169 E HA -0.211 4.140 4.350 0.001 0.000 0.191 169 E C 2.176 178.761 176.600 -0.025 0.000 0.982 169 E CA 1.163 57.542 56.400 -0.034 0.000 0.809 169 E CB -0.014 29.668 29.700 -0.029 0.000 0.756 169 E HN 0.730 nan 8.360 nan 0.000 0.459 170 E N 0.285 120.462 120.200 -0.039 0.000 2.106 170 E HA -0.168 4.182 4.350 0.001 0.000 0.192 170 E C 1.466 178.059 176.600 -0.012 0.000 0.984 170 E CA 1.088 57.473 56.400 -0.026 0.000 0.806 170 E CB 0.045 29.724 29.700 -0.035 0.000 0.750 170 E HN 0.325 nan 8.360 nan 0.000 0.458 171 E N -0.486 119.704 120.200 -0.017 0.000 2.481 171 E HA 0.125 4.475 4.350 0.001 0.000 0.198 171 E C 0.464 177.085 176.600 0.036 0.000 1.027 171 E CA 0.150 56.554 56.400 0.008 0.000 0.900 171 E CB 0.959 30.657 29.700 -0.003 0.000 0.993 171 E HN 0.289 nan 8.360 nan 0.000 0.482 172 G N 2.252 111.070 108.800 0.031 0.000 2.323 172 G HA2 -0.299 3.662 3.960 0.001 0.000 0.292 172 G HA3 -0.299 3.662 3.960 0.001 0.000 0.292 172 G C 0.117 175.075 174.900 0.097 0.000 1.040 172 G CA 0.034 45.172 45.100 0.063 0.000 0.942 172 G HN 0.179 nan 8.290 nan 0.000 0.506 173 L N -0.619 120.647 121.223 0.072 0.000 2.426 173 L HA 0.477 4.817 4.340 0.001 0.000 0.271 173 L C 0.853 177.866 176.870 0.237 0.000 1.169 173 L CA 0.201 55.120 54.840 0.133 0.000 0.836 173 L CB 0.546 42.616 42.059 0.018 0.000 1.112 173 L HN 0.372 nan 8.230 nan 0.000 0.465 174 E N 1.103 121.489 120.200 0.310 0.000 2.410 174 E HA 0.679 5.030 4.350 0.001 0.000 0.269 174 E C -1.243 175.553 176.600 0.327 0.000 0.937 174 E CA -0.827 55.754 56.400 0.302 0.000 0.793 174 E CB 2.755 32.598 29.700 0.239 0.000 1.314 174 E HN 0.386 nan 8.360 nan 0.000 0.447 175 V N -2.033 118.019 119.914 0.230 0.000 3.126 175 V HA 0.596 4.716 4.120 0.001 0.000 0.314 175 V C -0.363 175.855 176.094 0.206 0.000 1.138 175 V CA -1.070 61.336 62.300 0.177 0.000 1.034 175 V CB 1.289 33.100 31.823 -0.020 0.000 1.075 175 V HN 0.589 nan 8.190 nan 0.000 0.442 176 I N 1.570 122.274 120.570 0.223 0.000 2.441 176 I HA 0.327 4.498 4.170 0.001 0.000 0.287 176 I C 0.605 176.912 176.117 0.316 0.000 1.049 176 I CA -0.380 61.059 61.300 0.232 0.000 1.381 176 I CB 0.822 38.970 38.000 0.247 0.000 1.409 176 I HN 0.819 nan 8.210 nan 0.000 0.523 177 K N 4.146 124.667 120.400 0.202 0.000 3.689 177 K HA -0.174 4.146 4.320 0.001 0.000 0.276 177 K C -2.119 174.564 176.600 0.138 0.000 0.932 177 K CA -0.241 56.123 56.287 0.128 0.000 0.758 177 K CB -0.952 31.558 32.500 0.018 0.000 1.500 177 K HN 0.479 nan 8.250 nan 0.000 0.448 178 P HA -0.246 nan 4.420 nan 0.000 0.217 178 P C 1.308 178.656 177.300 0.081 0.000 1.150 178 P CA 1.217 64.383 63.100 0.109 0.000 0.832 178 P CB 0.078 31.841 31.700 0.105 0.000 0.787 179 E N 0.649 120.885 120.200 0.060 0.000 2.333 179 E HA -0.179 4.171 4.350 0.001 0.000 0.200 179 E C 1.608 178.225 176.600 0.027 0.000 1.010 179 E CA 1.136 57.559 56.400 0.039 0.000 0.841 179 E CB -1.235 28.481 29.700 0.027 0.000 0.757 179 E HN 0.321 nan 8.360 nan 0.000 0.508 180 L N -0.018 121.220 121.223 0.025 0.000 2.313 180 L HA 0.109 4.450 4.340 0.001 0.000 0.214 180 L C 1.774 178.664 176.870 0.033 0.000 1.119 180 L CA 0.619 55.463 54.840 0.007 0.000 0.809 180 L CB -0.506 41.530 42.059 -0.040 0.000 0.933 180 L HN 0.389 nan 8.230 nan 0.000 0.449 181 G N 0.333 109.167 108.800 0.057 0.000 2.148 181 G HA2 -0.346 3.614 3.960 0.001 0.000 0.254 181 G HA3 -0.346 3.614 3.960 0.001 0.000 0.254 181 G C 0.958 175.901 174.900 0.071 0.000 0.981 181 G CA 0.746 45.883 45.100 0.060 0.000 0.670 181 G HN 0.402 nan 8.290 nan 0.000 0.528 182 T N -1.942 112.673 114.554 0.101 0.000 3.023 182 T HA 0.211 4.562 4.350 0.001 0.000 0.266 182 T C 1.033 175.784 174.700 0.086 0.000 1.093 182 T CA 1.214 63.381 62.100 0.112 0.000 1.129 182 T CB -0.150 68.842 68.868 0.208 0.000 0.899 182 T HN 0.968 nan 8.240 nan 0.000 0.491 183 K N 1.294 121.742 120.400 0.081 0.000 4.361 183 K HA -0.097 4.224 4.320 0.001 0.000 0.294 183 K C -2.821 173.774 176.600 -0.008 0.000 0.970 183 K CA -0.147 56.169 56.287 0.049 0.000 0.913 183 K CB -1.328 31.215 32.500 0.071 0.000 1.583 183 K HN 0.381 nan 8.250 nan 0.000 0.438 184 P HA -0.058 nan 4.420 nan 0.000 0.269 184 P C 0.226 177.368 177.300 -0.263 0.000 1.215 184 P CA -0.070 62.916 63.100 -0.189 0.000 0.780 184 P CB 0.509 32.049 31.700 -0.267 0.000 0.898 185 R N 0.545 120.957 120.500 -0.147 0.000 2.432 185 R HA 0.254 4.594 4.340 0.001 0.000 0.260 185 R C -0.727 175.582 176.300 0.014 0.000 0.935 185 R CA -0.066 56.036 56.100 0.003 0.000 1.080 185 R CB -0.089 30.188 30.300 -0.039 0.000 1.155 185 R HN 0.122 nan 8.270 nan 0.000 0.531 186 V N 2.590 122.393 119.914 -0.185 0.000 2.328 186 V HA 0.318 4.438 4.120 0.001 0.000 0.278 186 V C -0.994 174.876 176.094 -0.373 0.000 1.021 186 V CA -0.664 61.542 62.300 -0.158 0.000 0.838 186 V CB 0.281 32.021 31.823 -0.138 0.000 0.999 186 V HN 0.105 nan 8.190 nan 0.000 0.447 187 Y N 3.736 123.907 120.300 -0.214 0.000 2.453 187 Y HA 0.652 5.203 4.550 0.001 0.000 0.326 187 Y C -0.366 175.262 175.900 -0.453 0.000 1.186 187 Y CA -0.765 57.212 58.100 -0.205 0.000 1.200 187 Y CB 1.452 39.882 38.460 -0.049 0.000 1.247 187 Y HN 0.492 nan 8.280 nan 0.000 0.482 188 Y N 0.681 121.099 120.300 0.198 0.000 2.409 188 Y HA 0.415 4.966 4.550 0.000 0.000 0.343 188 Y C -0.203 175.761 175.900 0.108 0.000 0.973 188 Y CA -1.333 56.828 58.100 0.102 0.000 1.064 188 Y CB 1.867 40.357 38.460 0.051 0.000 1.207 188 Y HN 0.354 nan 8.280 nan 0.000 0.452 189 K N 2.709 123.234 120.400 0.210 0.000 2.182 189 K HA 0.304 4.625 4.320 0.001 0.000 0.262 189 K C -0.185 176.491 176.600 0.126 0.000 0.957 189 K CA -0.304 56.074 56.287 0.151 0.000 0.842 189 K CB 0.487 33.046 32.500 0.099 0.000 1.099 189 K HN 0.821 nan 8.250 nan 0.000 0.438 190 N N 2.737 121.523 118.700 0.144 0.000 2.747 190 N HA -0.220 4.520 4.740 0.001 0.000 0.249 190 N C 0.525 175.922 175.510 -0.189 0.000 1.107 190 N CA 0.500 53.554 53.050 0.007 0.000 0.707 190 N CB -0.922 37.508 38.487 -0.096 0.000 1.054 190 N HN 0.566 nan 8.380 nan 0.000 0.555 191 L N 0.708 121.963 121.223 0.054 0.000 2.349 191 L HA -0.151 4.189 4.340 0.001 0.000 0.220 191 L C 2.245 179.136 176.870 0.035 0.000 1.130 191 L CA 1.725 56.593 54.840 0.047 0.000 0.791 191 L CB -0.667 41.472 42.059 0.134 0.000 0.918 191 L HN 0.445 nan 8.230 nan 0.000 0.444 192 Y N -2.098 118.271 120.300 0.115 0.000 2.333 192 Y HA -0.127 4.423 4.550 0.000 0.000 0.290 192 Y C 2.249 178.209 175.900 0.100 0.000 1.144 192 Y CA 0.750 58.910 58.100 0.100 0.000 1.228 192 Y CB -0.946 37.566 38.460 0.088 0.000 0.985 192 Y HN -0.012 nan 8.280 nan 0.000 0.542 193 R N -0.220 119.934 120.500 -0.576 0.000 2.120 193 R HA -0.145 4.196 4.340 0.001 0.000 0.234 193 R C 1.842 178.119 176.300 -0.037 0.000 1.123 193 R CA 1.522 57.438 56.100 -0.308 0.000 0.975 193 R CB -0.980 29.100 30.300 -0.366 0.000 0.866 193 R HN 0.549 nan 8.270 nan 0.000 0.446 194 F N 0.911 120.774 119.950 -0.145 0.000 2.500 194 F HA 0.096 4.623 4.527 0.000 0.000 0.285 194 F C 1.870 177.640 175.800 -0.051 0.000 1.088 194 F CA 0.606 58.545 58.000 -0.102 0.000 1.432 194 F CB 0.379 39.299 39.000 -0.133 0.000 1.131 194 F HN -0.083 nan 8.300 nan 0.000 0.582 195 E N -0.127 120.135 120.200 0.104 0.000 2.190 195 E HA -0.000 4.350 4.350 0.001 0.000 0.191 195 E C 0.521 177.139 176.600 0.031 0.000 0.978 195 E CA 0.360 56.794 56.400 0.057 0.000 0.839 195 E CB 0.260 30.039 29.700 0.131 0.000 0.787 195 E HN 0.118 nan 8.360 nan 0.000 0.473 196 K N 0.728 121.180 120.400 0.086 0.000 2.502 196 K HA 0.369 4.690 4.320 0.001 0.000 0.252 196 K C 0.196 176.836 176.600 0.066 0.000 1.043 196 K CA -0.518 55.828 56.287 0.098 0.000 0.999 196 K CB 0.504 33.111 32.500 0.178 0.000 1.343 196 K HN -0.086 nan 8.250 nan 0.000 0.513 197 N N -0.558 118.179 118.700 0.062 0.000 2.761 197 N HA 0.424 5.164 4.740 0.001 0.000 0.283 197 N C -1.109 174.443 175.510 0.069 0.000 1.377 197 N CA -0.417 52.627 53.050 -0.009 0.000 0.791 197 N CB 1.836 40.251 38.487 -0.120 0.000 1.540 197 N HN 0.479 nan 8.380 nan 0.000 0.539 198 Y N -2.772 117.516 120.300 -0.020 0.000 2.655 198 Y HA 0.761 5.312 4.550 0.001 0.000 0.336 198 Y C -1.321 174.555 175.900 -0.040 0.000 1.154 198 Y CA -1.121 56.967 58.100 -0.020 0.000 1.055 198 Y CB 0.796 39.252 38.460 -0.007 0.000 1.295 198 Y HN 0.179 nan 8.280 nan 0.000 0.465 199 V N 1.216 121.276 119.914 0.243 0.000 2.709 199 V HA 0.804 4.925 4.120 0.001 0.000 0.308 199 V C -1.079 175.080 176.094 0.108 0.000 1.062 199 V CA 0.207 62.596 62.300 0.148 0.000 0.901 199 V CB 1.696 33.621 31.823 0.170 0.000 1.003 199 V HN 1.205 nan 8.190 nan 0.000 0.425 200 T N 4.270 118.763 114.554 -0.102 0.000 2.841 200 T HA 0.956 5.307 4.350 0.001 0.000 0.296 200 T C -0.799 173.513 174.700 -0.645 0.000 1.166 200 T CA 0.289 62.036 62.100 -0.589 0.000 1.007 200 T CB 1.787 70.441 68.868 -0.357 0.000 1.253 200 T HN 1.950 nan 8.240 nan 0.000 0.511 201 A N 0.127 122.385 122.820 -0.938 0.000 2.483 201 A HA 0.792 5.112 4.320 0.001 0.000 0.294 201 A C -0.689 176.655 177.584 -0.400 0.000 1.077 201 A CA -0.300 51.437 52.037 -0.500 0.000 0.633 201 A CB 0.612 19.511 19.000 -0.169 0.000 1.318 201 A HN 1.382 nan 8.150 nan 0.000 0.455 202 G N -0.017 108.659 108.800 -0.207 0.000 2.683 202 G HA2 0.602 4.562 3.960 0.001 0.000 0.299 202 G HA3 0.602 4.562 3.960 0.001 0.000 0.299 202 G C -1.323 173.683 174.900 0.176 0.000 1.432 202 G CA -0.331 44.748 45.100 -0.035 0.000 0.978 202 G HN 0.510 nan 8.290 nan 0.000 0.513 203 I N 2.020 122.712 120.570 0.203 0.000 2.353 203 I HA 0.402 4.572 4.170 0.001 0.000 0.293 203 I C 0.102 176.339 176.117 0.200 0.000 0.992 203 I CA -0.342 61.068 61.300 0.183 0.000 1.268 203 I CB 1.518 39.631 38.000 0.188 0.000 1.387 203 I HN 0.232 nan 8.210 nan 0.000 0.478 204 L N 6.436 127.732 121.223 0.121 0.000 2.346 204 L HA 0.725 5.065 4.340 0.001 0.000 0.274 204 L C -0.872 176.006 176.870 0.013 0.000 1.007 204 L CA -0.967 53.917 54.840 0.073 0.000 0.818 204 L CB 1.947 43.989 42.059 -0.028 0.000 1.284 204 L HN 0.163 nan 8.230 nan 0.000 0.424 205 V N 2.186 122.112 119.914 0.020 0.000 2.483 205 V HA 0.254 4.374 4.120 0.001 0.000 0.297 205 V C 0.025 176.102 176.094 -0.028 0.000 1.027 205 V CA -0.358 61.895 62.300 -0.079 0.000 0.855 205 V CB 1.371 33.027 31.823 -0.278 0.000 0.995 205 V HN 0.911 nan 8.190 nan 0.000 0.424 206 Q N 3.327 123.101 119.800 -0.044 0.000 2.481 206 Q HA -0.277 4.063 4.340 0.001 0.000 0.272 206 Q C 1.213 177.201 176.000 -0.019 0.000 1.157 206 Q CA 0.949 56.737 55.803 -0.026 0.000 0.935 206 Q CB -1.318 27.412 28.738 -0.014 0.000 1.338 206 Q HN 1.627 nan 8.270 nan 0.000 0.494 207 G N -1.042 107.737 108.800 -0.035 0.000 2.175 207 G HA2 -0.231 3.729 3.960 0.001 0.000 0.244 207 G HA3 -0.231 3.729 3.960 0.001 0.000 0.244 207 G C -0.266 174.605 174.900 -0.048 0.000 0.982 207 G CA 0.216 45.283 45.100 -0.054 0.000 0.641 207 G HN 0.395 nan 8.290 nan 0.000 0.527 208 D N -0.470 119.930 120.400 0.000 0.000 2.527 208 D HA 0.437 5.077 4.640 0.001 0.000 0.233 208 D C 0.459 176.813 176.300 0.090 0.000 1.063 208 D CA -0.272 53.748 54.000 0.034 0.000 0.880 208 D CB 1.617 42.451 40.800 0.056 0.000 1.457 208 D HN 0.145 nan 8.370 nan 0.000 0.475 209 C N 1.914 121.276 119.300 0.103 0.000 2.517 209 C HA -0.006 4.454 4.460 0.001 0.000 0.403 209 C C 0.477 175.576 174.990 0.182 0.000 1.467 209 C CA -0.244 58.867 59.018 0.156 0.000 1.542 209 C CB -1.877 25.960 27.740 0.162 0.000 2.482 209 C HN 0.346 nan 8.230 nan 0.000 0.610 210 F N 3.792 123.775 119.950 0.055 0.000 2.405 210 F HA 0.358 4.883 4.527 -0.004 0.000 0.355 210 F C 0.375 176.207 175.800 0.053 0.000 1.121 210 F CA -0.385 57.642 58.000 0.045 0.000 1.112 210 F CB 0.373 39.395 39.000 0.036 0.000 1.126 210 F HN 0.663 nan 8.300 nan 0.000 0.481 211 E N 3.704 123.535 120.200 -0.615 0.000 2.231 211 E HA 0.473 4.823 4.350 0.001 0.000 0.277 211 E C 0.673 176.868 176.600 -0.674 0.000 0.999 211 E CA 0.223 56.361 56.400 -0.437 0.000 0.827 211 E CB 1.127 30.683 29.700 -0.240 0.000 1.101 211 E HN 0.977 nan 8.360 nan 0.000 0.393 212 G N 2.411 111.036 108.800 -0.291 0.000 2.175 212 G HA2 -0.275 3.685 3.960 0.001 0.000 0.244 212 G HA3 -0.275 3.685 3.960 0.001 0.000 0.244 212 G C 0.234 175.142 174.900 0.013 0.000 0.982 212 G CA -0.008 44.990 45.100 -0.170 0.000 0.641 212 G HN 0.796 nan 8.290 nan 0.000 0.527 213 A N 0.160 123.060 122.820 0.133 0.000 2.462 213 A HA 0.584 4.904 4.320 0.001 0.000 0.243 213 A C 0.581 178.251 177.584 0.144 0.000 1.076 213 A CA 0.473 52.701 52.037 0.319 0.000 0.773 213 A CB 0.304 19.547 19.000 0.405 0.000 1.010 213 A HN 0.421 nan 8.150 nan 0.000 0.493 214 K N 1.456 121.927 120.400 0.118 0.000 2.248 214 K HA 0.485 4.805 4.320 0.001 0.000 0.281 214 K C -1.119 175.497 176.600 0.027 0.000 1.054 214 K CA -0.295 56.031 56.287 0.065 0.000 0.903 214 K CB 1.432 33.969 32.500 0.062 0.000 1.077 214 K HN 0.412 nan 8.250 nan 0.000 0.474 215 V N 3.489 123.402 119.914 -0.001 0.000 2.495 215 V HA 0.411 4.531 4.120 0.001 0.000 0.298 215 V C -0.372 175.762 176.094 0.068 0.000 1.031 215 V CA -0.974 61.286 62.300 -0.067 0.000 0.871 215 V CB 1.802 33.390 31.823 -0.392 0.000 0.988 215 V HN 0.420 nan 8.190 nan 0.000 0.432 216 V N 5.297 125.216 119.914 0.009 0.000 2.656 216 V HA 0.530 4.650 4.120 0.001 0.000 0.307 216 V C -0.729 175.276 176.094 -0.149 0.000 1.051 216 V CA -0.642 61.620 62.300 -0.062 0.000 0.893 216 V CB 2.012 33.809 31.823 -0.043 0.000 0.999 216 V HN 0.707 nan 8.190 nan 0.000 0.426 217 L N 5.277 126.266 121.223 -0.390 0.000 2.296 217 L HA 0.669 5.009 4.340 0.001 0.000 0.286 217 L C -0.365 176.416 176.870 -0.149 0.000 1.023 217 L CA 0.247 54.877 54.840 -0.351 0.000 0.812 217 L CB 1.097 42.660 42.059 -0.825 0.000 1.223 217 L HN 0.626 nan 8.230 nan 0.000 0.421 218 K N 2.682 123.079 120.400 -0.006 0.000 2.385 218 K HA 0.774 5.094 4.320 0.001 0.000 0.248 218 K C -1.218 175.421 176.600 0.065 0.000 0.955 218 K CA -0.781 55.516 56.287 0.017 0.000 0.816 218 K CB 2.183 34.678 32.500 -0.008 0.000 1.250 218 K HN 0.660 nan 8.250 nan 0.000 0.434 219 S N -0.407 115.286 115.700 -0.012 0.000 2.619 219 S HA 0.591 5.061 4.470 0.001 0.000 0.280 219 S C 0.621 175.156 174.600 -0.109 0.000 1.150 219 S CA 0.024 58.139 58.200 -0.143 0.000 0.978 219 S CB 1.475 64.498 63.200 -0.295 0.000 1.041 219 S HN 0.945 nan 8.310 nan 0.000 0.485 220 G N 2.281 111.014 108.800 -0.111 0.000 2.396 220 G HA2 0.019 3.980 3.960 0.001 0.000 0.242 220 G HA3 0.019 3.980 3.960 0.001 0.000 0.242 220 G C 1.139 176.008 174.900 -0.052 0.000 1.069 220 G CA 0.761 45.815 45.100 -0.078 0.000 0.633 220 G HN 2.455 nan 8.290 nan 0.000 0.517 221 G N -0.884 107.890 108.800 -0.044 0.000 2.559 221 G HA2 0.189 4.149 3.960 0.001 0.000 0.202 221 G HA3 0.189 4.149 3.960 0.001 0.000 0.202 221 G C -0.006 174.877 174.900 -0.027 0.000 0.992 221 G CA 0.755 45.836 45.100 -0.031 0.000 0.764 221 G HN 1.489 nan 8.290 nan 0.000 0.525 222 K N 0.746 121.128 120.400 -0.030 0.000 2.259 222 K HA 0.703 5.023 4.320 0.001 0.000 0.249 222 K C -0.425 176.157 176.600 -0.030 0.000 0.942 222 K CA -0.934 55.337 56.287 -0.027 0.000 0.816 222 K CB 2.488 34.973 32.500 -0.025 0.000 1.155 222 K HN 0.103 nan 8.250 nan 0.000 0.428 223 E N 1.750 121.929 120.200 -0.034 0.000 2.465 223 E HA -0.033 4.317 4.350 0.001 0.000 0.260 223 E C -0.056 176.510 176.600 -0.055 0.000 0.980 223 E CA -0.194 56.174 56.400 -0.053 0.000 0.927 223 E CB 0.716 30.384 29.700 -0.053 0.000 0.934 223 E HN 0.518 nan 8.360 nan 0.000 0.459 224 V N 3.492 123.358 119.914 -0.081 0.000 3.212 224 V HA 0.348 4.468 4.120 0.001 0.000 0.244 224 V C 0.367 176.378 176.094 -0.139 0.000 1.151 224 V CA 0.849 63.108 62.300 -0.068 0.000 1.119 224 V CB 0.296 32.122 31.823 0.005 0.000 0.838 224 V HN 0.743 nan 8.190 nan 0.000 0.470 225 A N -0.146 122.516 122.820 -0.264 0.000 2.566 225 A HA 0.813 5.133 4.320 0.001 0.000 0.290 225 A C -0.749 176.616 177.584 -0.365 0.000 1.071 225 A CA 0.255 52.105 52.037 -0.312 0.000 0.658 225 A CB 1.572 20.311 19.000 -0.434 0.000 1.285 225 A HN 0.531 nan 8.150 nan 0.000 0.427 226 S N -0.773 114.877 115.700 -0.084 0.000 2.588 226 S HA 1.034 5.505 4.470 0.001 0.000 0.269 226 S C -0.547 174.239 174.600 0.309 0.000 1.157 226 S CA 0.061 58.321 58.200 0.099 0.000 0.824 226 S CB 1.217 64.435 63.200 0.030 0.000 1.126 226 S HN 2.735 nan 8.310 nan 0.000 0.464 227 A N 0.684 123.672 122.820 0.279 0.000 2.515 227 A HA 0.750 5.070 4.320 0.001 0.000 0.292 227 A C -1.958 175.680 177.584 0.091 0.000 1.065 227 A CA -0.886 51.256 52.037 0.175 0.000 0.641 227 A CB 0.791 19.896 19.000 0.176 0.000 1.306 227 A HN 0.834 nan 8.150 nan 0.000 0.441 228 E N 1.079 121.316 120.200 0.061 0.000 2.187 228 E HA 0.509 4.859 4.350 0.001 0.000 0.268 228 E C -0.342 176.284 176.600 0.043 0.000 0.896 228 E CA -0.593 55.834 56.400 0.046 0.000 0.766 228 E CB 1.889 31.609 29.700 0.034 0.000 1.142 228 E HN 0.827 nan 8.360 nan 0.000 0.408 229 T N 0.959 115.549 114.554 0.060 0.000 2.939 229 T HA -0.020 4.330 4.350 0.001 0.000 0.319 229 T C 0.516 175.226 174.700 0.017 0.000 1.082 229 T CA -0.666 61.476 62.100 0.071 0.000 1.133 229 T CB 0.281 69.220 68.868 0.119 0.000 1.019 229 T HN 0.511 nan 8.240 nan 0.000 0.548 230 N N 1.616 120.318 118.700 0.003 0.000 2.381 230 N HA 0.177 4.917 4.740 0.001 0.000 0.289 230 N C 0.794 176.278 175.510 -0.043 0.000 1.288 230 N CA -1.154 51.891 53.050 -0.008 0.000 0.960 230 N CB -0.365 38.100 38.487 -0.037 0.000 1.116 230 N HN 0.715 nan 8.380 nan 0.000 0.557 231 F N -3.222 116.653 119.950 -0.125 0.000 2.771 231 F HA 0.337 4.864 4.527 0.001 0.000 0.299 231 F C 0.835 176.481 175.800 -0.257 0.000 1.177 231 F CA -0.082 57.781 58.000 -0.228 0.000 1.450 231 F CB -0.602 38.207 39.000 -0.318 0.000 1.114 231 F HN 0.242 nan 8.300 nan 0.000 0.587 232 F N 0.904 120.547 119.950 -0.511 0.000 2.695 232 F HA 0.398 4.927 4.527 0.005 0.000 0.303 232 F C 1.841 177.573 175.800 -0.114 0.000 1.091 232 F CA 0.211 58.008 58.000 -0.339 0.000 1.300 232 F CB 0.454 39.175 39.000 -0.465 0.000 1.071 232 F HN 0.176 nan 8.300 nan 0.000 0.578 233 G N 1.317 110.154 108.800 0.062 0.000 2.160 233 G HA2 -0.276 3.685 3.960 0.001 0.000 0.251 233 G HA3 -0.276 3.685 3.960 0.001 0.000 0.251 233 G C -0.105 174.861 174.900 0.109 0.000 1.008 233 G CA -0.002 45.168 45.100 0.117 0.000 0.724 233 G HN 0.422 nan 8.290 nan 0.000 0.514 234 E N -1.009 119.211 120.200 0.032 0.000 2.222 234 E HA 0.765 5.116 4.350 0.001 0.000 0.267 234 E C -0.124 176.465 176.600 -0.018 0.000 0.963 234 E CA -0.826 55.537 56.400 -0.062 0.000 0.837 234 E CB 1.354 30.941 29.700 -0.188 0.000 1.183 234 E HN 0.576 nan 8.360 nan 0.000 0.403 235 F N -1.030 118.795 119.950 -0.209 0.000 2.626 235 F HA 0.675 5.202 4.527 -0.000 0.000 0.311 235 F C -1.189 174.361 175.800 -0.416 0.000 1.088 235 F CA -1.135 56.661 58.000 -0.340 0.000 0.949 235 F CB 1.647 40.387 39.000 -0.433 0.000 1.322 235 F HN 0.208 nan 8.300 nan 0.000 0.461 236 K N 2.964 123.119 120.400 -0.409 0.000 2.656 236 K HA 0.434 4.754 4.320 0.001 0.000 0.253 236 K C -2.393 174.074 176.600 -0.221 0.000 1.002 236 K CA -0.431 55.621 56.287 -0.392 0.000 0.880 236 K CB 1.145 33.422 32.500 -0.372 0.000 1.232 236 K HN 0.777 nan 8.250 nan 0.000 0.456 237 F N 3.366 123.403 119.950 0.144 0.000 2.313 237 F HA 0.216 4.743 4.527 0.000 0.000 0.369 237 F C 0.803 176.651 175.800 0.079 0.000 1.109 237 F CA -0.749 57.310 58.000 0.099 0.000 1.132 237 F CB 0.862 39.923 39.000 0.102 0.000 1.291 237 F HN 0.467 nan 8.300 nan 0.000 0.496 238 D N 1.784 122.313 120.400 0.215 0.000 2.506 238 D HA 0.484 5.124 4.640 0.001 0.000 0.272 238 D C 0.539 176.891 176.300 0.086 0.000 1.214 238 D CA 0.453 54.573 54.000 0.200 0.000 1.067 238 D CB 1.493 42.420 40.800 0.212 0.000 1.117 238 D HN 0.583 nan 8.370 nan 0.000 0.578 239 A N -0.105 122.796 122.820 0.135 0.000 2.832 239 A HA -0.200 4.120 4.320 0.001 0.000 0.280 239 A C -0.061 177.554 177.584 0.051 0.000 1.464 239 A CA 0.684 52.755 52.037 0.057 0.000 0.804 239 A CB -2.289 16.563 19.000 -0.247 0.000 1.020 239 A HN 0.365 nan 8.150 nan 0.000 0.563 240 L N 0.687 121.942 121.223 0.053 0.000 2.292 240 L HA 0.399 4.739 4.340 0.001 0.000 0.284 240 L C 0.275 177.203 176.870 0.097 0.000 1.065 240 L CA -0.869 53.981 54.840 0.016 0.000 0.806 240 L CB 0.802 42.747 42.059 -0.190 0.000 1.175 240 L HN 0.279 nan 8.230 nan 0.000 0.431 241 D N 1.852 122.359 120.400 0.177 0.000 2.329 241 D HA 0.136 4.777 4.640 0.001 0.000 0.246 241 D C -0.046 176.375 176.300 0.203 0.000 1.111 241 D CA -0.366 53.726 54.000 0.154 0.000 0.941 241 D CB 0.772 41.647 40.800 0.126 0.000 1.169 241 D HN 0.390 nan 8.370 nan 0.000 0.441 242 N N 0.157 118.931 118.700 0.123 0.000 2.395 242 N HA 0.358 5.099 4.740 0.001 0.000 0.246 242 N C 0.640 176.211 175.510 0.102 0.000 1.246 242 N CA 0.481 53.598 53.050 0.113 0.000 0.879 242 N CB 0.990 39.508 38.487 0.052 0.000 1.098 242 N HN 0.627 nan 8.380 nan 0.000 0.444 243 G N -0.114 108.745 108.800 0.097 0.000 2.362 243 G HA2 0.031 3.992 3.960 0.001 0.000 0.288 243 G HA3 0.031 3.992 3.960 0.001 0.000 0.288 243 G C -1.717 173.147 174.900 -0.059 0.000 1.305 243 G CA -0.808 44.263 45.100 -0.048 0.000 0.910 243 G HN 0.545 nan 8.290 nan 0.000 0.518 244 E N -0.660 119.411 120.200 -0.215 0.000 2.204 244 E HA 0.709 5.060 4.350 0.001 0.000 0.276 244 E C -1.212 175.193 176.600 -0.325 0.000 0.974 244 E CA -0.690 55.636 56.400 -0.123 0.000 0.815 244 E CB 1.098 30.751 29.700 -0.078 0.000 1.119 244 E HN 0.442 nan 8.360 nan 0.000 0.393 245 Y N 0.627 120.934 120.300 0.011 0.000 2.638 245 Y HA 0.440 4.990 4.550 0.001 0.000 0.339 245 Y C -0.310 175.600 175.900 0.018 0.000 1.084 245 Y CA -0.866 57.239 58.100 0.009 0.000 1.068 245 Y CB 2.578 41.051 38.460 0.021 0.000 1.294 245 Y HN 0.337 nan 8.280 nan 0.000 0.480 246 T N 1.522 116.188 114.554 0.186 0.000 2.879 246 T HA 0.532 4.883 4.350 0.001 0.000 0.290 246 T C -1.316 173.449 174.700 0.108 0.000 0.993 246 T CA -0.629 61.537 62.100 0.110 0.000 0.975 246 T CB 1.257 70.152 68.868 0.045 0.000 0.981 246 T HN 0.310 nan 8.240 nan 0.000 0.439 247 V N 3.868 123.859 119.914 0.128 0.000 2.370 247 V HA 0.404 4.524 4.120 0.001 0.000 0.279 247 V C -0.028 176.126 176.094 0.099 0.000 1.029 247 V CA -0.655 61.726 62.300 0.135 0.000 0.870 247 V CB 1.347 33.315 31.823 0.242 0.000 0.984 247 V HN 0.840 nan 8.190 nan 0.000 0.451 248 E N 5.432 125.663 120.200 0.052 0.000 2.165 248 E HA 0.612 4.962 4.350 0.001 0.000 0.266 248 E C -1.160 175.468 176.600 0.046 0.000 0.889 248 E CA -0.461 55.968 56.400 0.049 0.000 0.756 248 E CB 2.488 32.199 29.700 0.018 0.000 1.131 248 E HN 0.542 nan 8.360 nan 0.000 0.411 249 I N 2.068 122.700 120.570 0.104 0.000 2.433 249 I HA 0.282 4.452 4.170 0.001 0.000 0.292 249 I C -0.553 175.617 176.117 0.087 0.000 1.001 249 I CA -0.636 60.712 61.300 0.080 0.000 1.119 249 I CB 1.700 39.767 38.000 0.111 0.000 1.289 249 I HN 0.399 nan 8.210 nan 0.000 0.438 250 D N 5.868 126.306 120.400 0.063 0.000 2.481 250 D HA 0.691 5.332 4.640 0.001 0.000 0.246 250 D C -1.367 174.971 176.300 0.064 0.000 1.109 250 D CA -0.160 53.873 54.000 0.055 0.000 0.845 250 D CB 2.167 42.995 40.800 0.048 0.000 1.160 250 D HN 0.669 nan 8.370 nan 0.000 0.534 251 A N 3.229 126.050 122.820 0.002 0.000 2.488 251 A HA 0.462 4.782 4.320 0.001 0.000 0.295 251 A C -0.068 177.344 177.584 -0.286 0.000 1.045 251 A CA -0.575 51.404 52.037 -0.098 0.000 0.703 251 A CB 1.236 20.146 19.000 -0.151 0.000 1.271 251 A HN 0.591 nan 8.150 nan 0.000 0.400 252 D N 1.338 121.545 120.400 -0.322 0.000 2.708 252 D HA -0.054 4.586 4.640 0.001 0.000 0.236 252 D C 1.284 177.508 176.300 -0.126 0.000 1.146 252 D CA 2.952 56.790 54.000 -0.269 0.000 0.662 252 D CB -0.929 39.583 40.800 -0.481 0.000 1.059 252 D HN 2.411 nan 8.370 nan 0.000 0.428 253 G N -0.734 108.030 108.800 -0.060 0.000 2.184 253 G HA2 -0.382 3.578 3.960 0.001 0.000 0.264 253 G HA3 -0.382 3.578 3.960 0.001 0.000 0.264 253 G C 0.424 175.307 174.900 -0.029 0.000 0.975 253 G CA 0.807 45.889 45.100 -0.030 0.000 0.642 253 G HN 0.600 nan 8.290 nan 0.000 0.536 254 K N 0.371 120.743 120.400 -0.047 0.000 2.208 254 K HA 0.693 5.014 4.320 0.001 0.000 0.247 254 K C 0.164 176.770 176.600 0.010 0.000 0.953 254 K CA 0.012 56.287 56.287 -0.021 0.000 0.837 254 K CB 1.761 34.238 32.500 -0.038 0.000 1.131 254 K HN 0.392 nan 8.250 nan 0.000 0.431 255 S N 0.806 116.531 115.700 0.043 0.000 2.568 255 S HA 0.575 5.045 4.470 0.001 0.000 0.293 255 S C -1.505 173.182 174.600 0.145 0.000 1.089 255 S CA -0.800 57.444 58.200 0.073 0.000 0.945 255 S CB 1.075 64.299 63.200 0.040 0.000 1.077 255 S HN 0.641 nan 8.310 nan 0.000 0.485 256 Y N 1.072 121.375 120.300 0.006 0.000 2.513 256 Y HA 0.617 5.168 4.550 0.001 0.000 0.340 256 Y C -0.993 174.921 175.900 0.024 0.000 1.055 256 Y CA -0.110 58.001 58.100 0.019 0.000 1.020 256 Y CB 1.956 40.434 38.460 0.031 0.000 1.301 256 Y HN 1.213 nan 8.280 nan 0.000 0.453 257 S N 3.877 119.323 115.700 -0.423 0.000 2.541 257 S HA 0.770 5.240 4.470 0.001 0.000 0.271 257 S C -1.938 172.442 174.600 -0.367 0.000 1.133 257 S CA -0.601 57.468 58.200 -0.218 0.000 0.876 257 S CB 2.503 65.636 63.200 -0.110 0.000 1.105 257 S HN 0.727 nan 8.310 nan 0.000 0.470 258 D N 0.312 120.652 120.400 -0.099 0.000 2.622 258 D HA 0.592 5.232 4.640 0.001 0.000 0.255 258 D C -0.798 175.534 176.300 0.053 0.000 1.246 258 D CA -0.091 53.884 54.000 -0.042 0.000 0.795 258 D CB 2.140 42.971 40.800 0.051 0.000 1.369 258 D HN 0.816 nan 8.370 nan 0.000 0.425 259 T N -1.405 113.179 114.554 0.051 0.000 2.934 259 T HA 0.700 5.051 4.350 0.001 0.000 0.283 259 T C -0.507 174.256 174.700 0.104 0.000 1.005 259 T CA -0.737 61.407 62.100 0.074 0.000 1.041 259 T CB 1.458 70.351 68.868 0.043 0.000 1.042 259 T HN 0.330 nan 8.240 nan 0.000 0.505 260 V N 1.500 121.494 119.914 0.133 0.000 2.733 260 V HA 0.607 4.727 4.120 0.001 0.000 0.306 260 V C -1.316 174.872 176.094 0.156 0.000 1.084 260 V CA -0.743 61.639 62.300 0.136 0.000 0.905 260 V CB 2.123 34.038 31.823 0.154 0.000 1.010 260 V HN 0.959 nan 8.190 nan 0.000 0.424 261 V N 7.658 127.634 119.914 0.103 0.000 2.370 261 V HA 0.528 4.649 4.120 0.001 0.000 0.283 261 V C -0.214 175.931 176.094 0.086 0.000 1.023 261 V CA -0.556 61.801 62.300 0.095 0.000 0.857 261 V CB 1.526 33.377 31.823 0.048 0.000 0.985 261 V HN 0.650 nan 8.190 nan 0.000 0.443 262 I N 4.277 124.927 120.570 0.134 0.000 2.307 262 I HA 0.395 4.565 4.170 0.001 0.000 0.289 262 I C -0.299 175.852 176.117 0.057 0.000 1.021 262 I CA -0.069 61.281 61.300 0.083 0.000 1.224 262 I CB 1.268 39.349 38.000 0.135 0.000 1.376 262 I HN 0.641 nan 8.210 nan 0.000 0.470 263 D N 6.341 126.747 120.400 0.010 0.000 2.468 263 D HA 0.203 4.844 4.640 0.001 0.000 0.272 263 D C -0.158 176.128 176.300 -0.023 0.000 1.221 263 D CA -0.141 53.859 54.000 0.001 0.000 0.860 263 D CB 0.339 41.139 40.800 -0.001 0.000 1.190 263 D HN 0.416 nan 8.370 nan 0.000 0.509 264 D N 1.433 121.818 120.400 -0.026 0.000 2.945 264 D HA -0.201 4.439 4.640 0.001 0.000 0.225 264 D C -0.398 175.852 176.300 -0.083 0.000 1.158 264 D CA 1.033 55.003 54.000 -0.050 0.000 0.805 264 D CB -0.482 40.291 40.800 -0.044 0.000 1.098 264 D HN 0.550 nan 8.370 nan 0.000 0.426 265 K N -0.793 119.549 120.400 -0.096 0.000 2.536 265 K HA 0.540 4.861 4.320 0.001 0.000 0.269 265 K C -0.772 175.699 176.600 -0.216 0.000 0.965 265 K CA -0.666 55.535 56.287 -0.143 0.000 0.860 265 K CB 2.018 34.452 32.500 -0.110 0.000 1.423 265 K HN -0.186 nan 8.250 nan 0.000 0.438 266 S N 0.844 116.336 115.700 -0.346 0.000 2.549 266 S HA 0.530 5.000 4.470 0.001 0.000 0.297 266 S C -0.685 173.656 174.600 -0.431 0.000 1.115 266 S CA -0.815 57.015 58.200 -0.618 0.000 1.059 266 S CB 1.533 63.913 63.200 -1.368 0.000 1.046 266 S HN 0.271 nan 8.310 nan 0.000 0.506 267 V N 2.302 122.009 119.914 -0.344 0.000 2.555 267 V HA 0.411 4.531 4.120 0.001 0.000 0.302 267 V C -0.635 175.389 176.094 -0.117 0.000 1.038 267 V CA -0.820 61.379 62.300 -0.169 0.000 0.887 267 V CB 1.915 33.693 31.823 -0.077 0.000 0.991 267 V HN 0.858 nan 8.190 nan 0.000 0.434 268 D N 3.413 123.755 120.400 -0.096 0.000 2.392 268 D HA 0.360 5.000 4.640 0.001 0.000 0.228 268 D C 0.732 176.979 176.300 -0.088 0.000 1.074 268 D CA -0.298 53.638 54.000 -0.107 0.000 0.838 268 D CB 1.342 42.063 40.800 -0.131 0.000 1.067 268 D HN 0.415 nan 8.370 nan 0.000 0.511 269 L N 3.215 124.394 121.223 -0.072 0.000 2.551 269 L HA 0.215 4.555 4.340 0.001 0.000 0.228 269 L C 1.592 178.433 176.870 -0.048 0.000 1.153 269 L CA 0.461 55.297 54.840 -0.008 0.000 0.851 269 L CB -1.071 41.038 42.059 0.082 0.000 0.959 269 L HN 0.731 nan 8.230 nan 0.000 0.451 270 G N 0.050 108.760 108.800 -0.151 0.000 2.593 270 G HA2 -0.301 3.659 3.960 0.001 0.000 0.237 270 G HA3 -0.301 3.659 3.960 0.001 0.000 0.237 270 G C -0.356 174.405 174.900 -0.232 0.000 1.312 270 G CA -0.581 44.386 45.100 -0.221 0.000 0.896 270 G HN 0.043 nan 8.290 nan 0.000 0.574 271 F N 0.414 120.328 119.950 -0.060 0.000 2.467 271 F HA 0.519 5.047 4.527 0.001 0.000 0.362 271 F C 1.213 176.966 175.800 -0.079 0.000 1.090 271 F CA -0.176 57.787 58.000 -0.061 0.000 1.202 271 F CB 0.747 39.719 39.000 -0.045 0.000 1.113 271 F HN 0.250 nan 8.300 nan 0.000 0.541 272 I N 5.313 125.941 120.570 0.097 0.000 2.337 272 I HA 0.185 4.355 4.170 0.001 0.000 0.285 272 I C -0.524 175.537 176.117 -0.092 0.000 1.041 272 I CA -0.663 60.553 61.300 -0.141 0.000 1.199 272 I CB 0.709 38.492 38.000 -0.361 0.000 1.370 272 I HN 0.461 nan 8.210 nan 0.000 0.470 273 K N 7.482 127.842 120.400 -0.067 0.000 2.284 273 K HA 0.545 4.866 4.320 0.001 0.000 0.287 273 K C -0.614 175.953 176.600 -0.055 0.000 1.081 273 K CA -0.224 56.035 56.287 -0.047 0.000 0.910 273 K CB 1.064 33.548 32.500 -0.027 0.000 1.088 273 K HN 0.492 nan 8.250 nan 0.000 0.478 274 L N 0.000 121.185 121.223 -0.063 0.000 2.949 274 L HA 0.000 4.340 4.340 0.001 0.000 0.249 274 L CA 0.000 54.805 54.840 -0.058 0.000 0.813 274 L CB 0.000 42.005 42.059 -0.090 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502