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 2f3m_1_A DATA FIRST_RESID 0 DATA SEQUENCE MPMILGYWDI RGLAHAIRLL LEYTDSSYEE KKYTMGDAPD YDRSQWLNEK DATA SEQUENCE FKLGLDFPNL PYLIDGAHKI TQSNAILcYI ARKHNLcGET EEEKIRVDIL DATA SEQUENCE ENQTMDNHMQ LGMICYNPEF EKLKPKYLEE LPEKLKLYSE FLGKRPWFAG DATA SEQUENCE NKITFVDFLV YDVLDLHRIF EPKCLDAFPN LKDFISRFEG LEKISAYMKS DATA SEQUENCE SRFLPRPVFS KMAVWGNK 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.333 176.300 0.054 0.000 1.140 0 M CA 0.000 55.324 55.300 0.040 0.000 0.988 0 M CB 0.000 32.626 32.600 0.044 0.000 1.302 1 P HA 0.464 nan 4.420 nan 0.000 0.279 1 P C -1.216 176.149 177.300 0.109 0.000 1.252 1 P CA -0.519 62.626 63.100 0.076 0.000 0.811 1 P CB 0.783 32.511 31.700 0.047 0.000 1.035 2 M N 1.255 120.946 119.600 0.151 0.000 2.233 2 M HA 0.232 4.717 4.480 0.009 0.000 0.350 2 M C 0.137 176.547 176.300 0.183 0.000 1.176 2 M CA -0.330 55.069 55.300 0.165 0.000 1.150 2 M CB 0.342 33.045 32.600 0.171 0.000 1.530 2 M HN 0.145 nan 8.290 nan 0.000 0.459 3 I N 3.848 124.519 120.570 0.167 0.000 2.336 3 I HA 0.340 4.515 4.170 0.009 0.000 0.292 3 I C -0.576 175.619 176.117 0.129 0.000 0.991 3 I CA -0.804 60.599 61.300 0.172 0.000 1.227 3 I CB 0.678 38.804 38.000 0.211 0.000 1.366 3 I HN 0.516 nan 8.210 nan 0.000 0.466 4 L N 6.230 127.491 121.223 0.062 0.000 2.280 4 L HA 0.805 5.151 4.340 0.009 0.000 0.287 4 L C 0.144 176.868 176.870 -0.244 0.000 1.023 4 L CA 0.166 54.947 54.840 -0.099 0.000 0.819 4 L CB 1.339 43.349 42.059 -0.082 0.000 1.212 4 L HN 0.676 nan 8.230 nan 0.000 0.420 5 G N 3.541 111.906 108.800 -0.726 0.000 2.356 5 G HA2 0.544 4.509 3.960 0.009 0.000 0.322 5 G HA3 0.544 4.509 3.960 0.009 0.000 0.322 5 G C -1.880 172.741 174.900 -0.466 0.000 1.125 5 G CA -0.176 44.436 45.100 -0.814 0.000 0.885 5 G HN 0.610 nan 8.290 nan 0.000 0.467 6 Y N 0.177 120.270 120.300 -0.344 0.000 2.774 6 Y HA 0.388 4.944 4.550 0.009 0.000 0.346 6 Y C -1.124 174.662 175.900 -0.191 0.000 1.222 6 Y CA -2.006 55.875 58.100 -0.366 0.000 1.088 6 Y CB 0.653 38.991 38.460 -0.204 0.000 1.354 6 Y HN 0.692 nan 8.280 nan 0.000 0.455 7 W N 3.216 124.095 121.300 -0.701 0.000 2.123 7 W HA 0.142 4.803 4.660 0.002 0.000 0.351 7 W C 0.781 177.199 176.519 -0.169 0.000 1.292 7 W CA 0.175 57.276 57.345 -0.407 0.000 1.263 7 W CB 0.553 29.674 29.460 -0.565 0.000 1.165 7 W HN 0.534 nan 8.180 nan 0.000 0.590 8 D N 2.416 122.955 120.400 0.232 0.000 2.948 8 D HA 0.016 4.661 4.640 0.009 0.000 0.241 8 D C -0.007 176.365 176.300 0.121 0.000 1.198 8 D CA 0.275 54.365 54.000 0.151 0.000 0.926 8 D CB -1.139 39.735 40.800 0.123 0.000 1.151 8 D HN 0.402 nan 8.370 nan 0.000 0.441 9 I N -5.010 115.652 120.570 0.153 0.000 0.000 9 I HA 0.492 4.667 4.170 0.009 0.000 0.000 9 I C 1.072 177.324 176.117 0.225 0.000 0.000 9 I CA -1.555 59.821 61.300 0.126 0.000 0.000 9 I CB 2.243 40.294 38.000 0.086 0.000 0.000 9 I HN -0.190 nan 8.210 nan 0.000 0.000 10 R N 1.251 121.823 120.500 0.120 0.000 2.065 10 R HA 0.185 4.530 4.340 0.009 0.000 0.224 10 R C 1.432 177.902 176.300 0.283 0.000 1.161 10 R CA 1.910 58.079 56.100 0.115 0.000 0.923 10 R CB -1.067 29.138 30.300 -0.158 0.000 0.822 10 R HN 1.095 nan 8.270 nan 0.000 0.437 11 G N 0.484 109.427 108.800 0.239 0.000 2.672 11 G HA2 -0.374 3.591 3.960 0.009 0.000 0.324 11 G HA3 -0.374 3.591 3.960 0.009 0.000 0.324 11 G C 0.606 175.662 174.900 0.261 0.000 1.286 11 G CA 0.711 46.068 45.100 0.428 0.000 1.004 11 G HN 0.395 nan 8.290 nan 0.000 0.548 12 L N 1.585 122.860 121.223 0.086 0.000 2.592 12 L HA 0.412 4.757 4.340 0.009 0.000 0.227 12 L C 2.862 179.528 176.870 -0.339 0.000 1.127 12 L CA 0.909 55.640 54.840 -0.182 0.000 0.884 12 L CB -0.099 41.860 42.059 -0.167 0.000 1.065 12 L HN 0.649 nan 8.230 nan 0.000 0.457 13 A N -1.515 121.039 122.820 -0.443 0.000 2.169 13 A HA -0.096 4.229 4.320 0.009 0.000 0.210 13 A C 1.890 179.454 177.584 -0.033 0.000 1.168 13 A CA 0.265 52.087 52.037 -0.358 0.000 0.813 13 A CB -0.353 18.383 19.000 -0.439 0.000 0.861 13 A HN 0.344 nan 8.150 nan 0.000 0.481 14 H N 0.877 119.940 119.070 -0.013 0.000 2.289 14 H HA -0.156 4.404 4.556 0.005 0.000 0.296 14 H C 2.266 177.701 175.328 0.179 0.000 1.091 14 H CA 2.257 58.376 56.048 0.118 0.000 1.274 14 H CB -0.176 29.671 29.762 0.141 0.000 1.364 14 H HN 0.415 nan 8.280 nan 0.000 0.490 15 A N 0.135 123.063 122.820 0.180 0.000 1.902 15 A HA -0.126 4.199 4.320 0.009 0.000 0.217 15 A C 2.628 180.261 177.584 0.081 0.000 1.181 15 A CA 1.710 53.871 52.037 0.207 0.000 0.623 15 A CB -0.783 18.341 19.000 0.208 0.000 0.818 15 A HN 0.489 nan 8.150 nan 0.000 0.443 16 I N -0.942 119.605 120.570 -0.037 0.000 2.252 16 I HA -0.268 3.907 4.170 0.009 0.000 0.245 16 I C 2.786 178.781 176.117 -0.204 0.000 1.102 16 I CA 1.345 62.557 61.300 -0.145 0.000 1.385 16 I CB -0.345 37.545 38.000 -0.183 0.000 1.064 16 I HN 0.287 nan 8.210 nan 0.000 0.414 17 R N 0.702 121.108 120.500 -0.157 0.000 2.082 17 R HA -0.169 4.176 4.340 0.009 0.000 0.234 17 R C 2.359 178.495 176.300 -0.274 0.000 1.136 17 R CA 1.492 57.468 56.100 -0.207 0.000 0.935 17 R CB -0.745 29.567 30.300 0.020 0.000 0.842 17 R HN 0.257 nan 8.270 nan 0.000 0.430 18 L N 0.579 121.739 121.223 -0.105 0.000 2.021 18 L HA -0.266 4.079 4.340 0.009 0.000 0.215 18 L C 2.530 179.500 176.870 0.166 0.000 1.074 18 L CA 1.144 56.017 54.840 0.055 0.000 0.760 18 L CB -0.575 41.720 42.059 0.393 0.000 0.889 18 L HN 0.205 nan 8.230 nan 0.000 0.433 19 L N -0.542 120.679 121.223 -0.002 0.000 2.046 19 L HA -0.206 4.139 4.340 0.009 0.000 0.208 19 L C 2.346 179.054 176.870 -0.269 0.000 1.077 19 L CA 1.623 56.190 54.840 -0.455 0.000 0.747 19 L CB -0.384 41.255 42.059 -0.700 0.000 0.896 19 L HN 0.099 nan 8.230 nan 0.000 0.432 20 L N -0.643 120.395 121.223 -0.309 0.000 2.013 20 L HA -0.235 4.110 4.340 0.009 0.000 0.212 20 L C 2.699 179.447 176.870 -0.202 0.000 1.073 20 L CA 1.469 56.102 54.840 -0.346 0.000 0.753 20 L CB -0.760 40.867 42.059 -0.720 0.000 0.890 20 L HN 0.318 nan 8.230 nan 0.000 0.432 21 E N -0.643 119.428 120.200 -0.216 0.000 2.051 21 E HA -0.276 4.079 4.350 0.009 0.000 0.192 21 E C 2.035 178.583 176.600 -0.086 0.000 0.991 21 E CA 1.573 57.880 56.400 -0.155 0.000 0.799 21 E CB -0.556 28.895 29.700 -0.415 0.000 0.748 21 E HN 0.515 nan 8.360 nan 0.000 0.449 22 Y N 2.306 122.517 120.300 -0.149 0.000 2.207 22 Y HA -0.211 4.346 4.550 0.011 0.000 0.287 22 Y C 2.368 178.163 175.900 -0.176 0.000 1.156 22 Y CA 2.314 60.351 58.100 -0.106 0.000 1.182 22 Y CB -0.319 38.186 38.460 0.075 0.000 0.979 22 Y HN 0.080 nan 8.280 nan 0.000 0.521 23 T N -3.391 111.029 114.554 -0.224 0.000 3.113 23 T HA 0.041 4.397 4.350 0.009 0.000 0.256 23 T C 0.769 175.231 174.700 -0.396 0.000 1.131 23 T CA 0.812 62.603 62.100 -0.514 0.000 1.074 23 T CB -0.256 68.122 68.868 -0.817 0.000 0.944 23 T HN 0.408 nan 8.240 nan 0.000 0.516 24 D N 0.296 120.558 120.400 -0.229 0.000 3.090 24 D HA -0.146 4.500 4.640 0.009 0.000 0.215 24 D C -0.292 175.988 176.300 -0.034 0.000 1.140 24 D CA 0.498 54.429 54.000 -0.116 0.000 0.937 24 D CB -1.839 38.888 40.800 -0.122 0.000 1.108 24 D HN 0.521 nan 8.370 nan 0.000 0.420 25 S N -0.396 115.284 115.700 -0.034 0.000 2.559 25 S HA 0.136 4.611 4.470 0.009 0.000 0.282 25 S C 0.405 175.108 174.600 0.172 0.000 1.336 25 S CA 0.307 58.546 58.200 0.065 0.000 1.037 25 S CB 1.392 64.606 63.200 0.023 0.000 0.853 25 S HN 0.298 nan 8.310 nan 0.000 0.523 26 S N 2.511 118.302 115.700 0.152 0.000 2.404 26 S HA 0.573 5.049 4.470 0.009 0.000 0.309 26 S C -0.950 173.764 174.600 0.190 0.000 1.076 26 S CA -0.714 57.560 58.200 0.124 0.000 1.095 26 S CB -0.532 62.710 63.200 0.070 0.000 0.972 26 S HN 0.610 nan 8.310 nan 0.000 0.484 27 Y N 1.686 121.995 120.300 0.016 0.000 2.609 27 Y HA 0.759 5.317 4.550 0.013 0.000 0.336 27 Y C -1.188 174.727 175.900 0.025 0.000 1.129 27 Y CA -1.221 56.892 58.100 0.022 0.000 1.040 27 Y CB 0.615 39.082 38.460 0.013 0.000 1.310 27 Y HN 0.491 nan 8.280 nan 0.000 0.460 28 E N 1.112 121.343 120.200 0.053 0.000 2.320 28 E HA 0.480 4.835 4.350 0.009 0.000 0.264 28 E C -1.550 175.173 176.600 0.205 0.000 0.923 28 E CA -1.308 55.084 56.400 -0.014 0.000 0.796 28 E CB 2.398 32.090 29.700 -0.014 0.000 1.262 28 E HN 0.610 nan 8.360 nan 0.000 0.428 29 E N 0.916 121.202 120.200 0.144 0.000 2.175 29 E HA 0.228 4.583 4.350 0.009 0.000 0.278 29 E C -0.831 175.784 176.600 0.025 0.000 0.969 29 E CA -0.961 55.512 56.400 0.122 0.000 0.796 29 E CB 1.468 31.259 29.700 0.151 0.000 1.104 29 E HN 0.125 nan 8.360 nan 0.000 0.395 30 K N 3.663 124.046 120.400 -0.027 0.000 2.257 30 K HA 0.131 4.456 4.320 0.009 0.000 0.270 30 K C -0.908 175.535 176.600 -0.262 0.000 1.098 30 K CA -0.306 55.899 56.287 -0.136 0.000 0.943 30 K CB 0.116 32.566 32.500 -0.084 0.000 1.316 30 K HN 0.212 nan 8.250 nan 0.000 0.447 31 K N 3.411 123.689 120.400 -0.204 0.000 2.205 31 K HA 0.219 4.545 4.320 0.009 0.000 0.279 31 K C -0.812 175.645 176.600 -0.238 0.000 1.027 31 K CA -0.542 55.669 56.287 -0.127 0.000 0.932 31 K CB 0.813 33.314 32.500 0.001 0.000 1.032 31 K HN 0.356 nan 8.250 nan 0.000 0.466 32 Y N 0.501 120.805 120.300 0.006 0.000 2.364 32 Y HA 0.215 4.771 4.550 0.009 0.000 0.340 32 Y C 0.311 176.404 175.900 0.320 0.000 0.975 32 Y CA -0.737 57.420 58.100 0.096 0.000 1.089 32 Y CB 2.092 40.458 38.460 -0.157 0.000 1.192 32 Y HN 0.488 nan 8.280 nan 0.000 0.454 33 T N 4.432 119.252 114.554 0.443 0.000 2.907 33 T HA 0.446 4.801 4.350 0.009 0.000 0.284 33 T C -0.457 174.471 174.700 0.380 0.000 1.004 33 T CA -0.706 61.603 62.100 0.348 0.000 1.063 33 T CB 0.977 69.963 68.868 0.198 0.000 0.992 33 T HN 0.551 nan 8.240 nan 0.000 0.483 34 M N 1.966 121.670 119.600 0.173 0.000 2.364 34 M HA 0.560 5.045 4.480 0.009 0.000 0.334 34 M C 0.641 176.980 176.300 0.065 0.000 1.107 34 M CA -0.548 54.763 55.300 0.018 0.000 0.988 34 M CB 1.074 33.485 32.600 -0.315 0.000 1.673 34 M HN 0.817 nan 8.290 nan 0.000 0.441 35 G N 2.547 111.399 108.800 0.086 0.000 2.712 35 G HA2 0.144 4.110 3.960 0.009 0.000 0.258 35 G HA3 0.144 4.110 3.960 0.009 0.000 0.258 35 G C -0.556 174.380 174.900 0.059 0.000 1.241 35 G CA -0.467 44.671 45.100 0.063 0.000 0.923 35 G HN 0.742 nan 8.290 nan 0.000 0.548 36 D N -0.610 119.770 120.400 -0.033 0.000 2.478 36 D HA 0.500 5.145 4.640 0.009 0.000 0.263 36 D C 0.836 176.877 176.300 -0.432 0.000 1.153 36 D CA 0.016 53.950 54.000 -0.110 0.000 1.038 36 D CB 1.133 41.892 40.800 -0.068 0.000 1.120 36 D HN 0.539 nan 8.370 nan 0.000 0.564 37 A N 0.865 123.364 122.820 -0.536 0.000 2.507 37 A HA 0.279 4.604 4.320 0.009 0.000 0.235 37 A C -1.700 175.667 177.584 -0.362 0.000 1.070 37 A CA -0.361 51.272 52.037 -0.673 0.000 0.768 37 A CB -0.187 18.605 19.000 -0.347 0.000 1.011 37 A HN 0.426 nan 8.150 nan 0.000 0.502 38 P HA 0.227 nan 4.420 nan 0.000 0.288 38 P C -0.976 176.137 177.300 -0.313 0.000 1.682 38 P CA 0.062 62.940 63.100 -0.370 0.000 1.270 38 P CB 0.351 31.958 31.700 -0.155 0.000 1.596 39 D N -1.981 118.221 120.400 -0.330 0.000 2.563 39 D HA 0.009 4.654 4.640 0.009 0.000 0.237 39 D C 0.044 176.317 176.300 -0.046 0.000 1.282 39 D CA -0.934 52.995 54.000 -0.119 0.000 0.816 39 D CB -1.298 39.471 40.800 -0.052 0.000 1.066 39 D HN -0.094 nan 8.370 nan 0.000 0.501 40 Y N 1.690 121.979 120.300 -0.018 0.000 3.072 40 Y HA -0.250 4.307 4.550 0.012 0.000 0.230 40 Y C 0.658 176.543 175.900 -0.024 0.000 0.939 40 Y CA 0.042 58.116 58.100 -0.043 0.000 0.748 40 Y CB -1.861 36.551 38.460 -0.080 0.000 0.980 40 Y HN 0.104 nan 8.280 nan 0.000 0.423 41 D N 1.846 122.298 120.400 0.088 0.000 2.571 41 D HA -0.028 4.618 4.640 0.009 0.000 0.231 41 D C 0.776 177.168 176.300 0.153 0.000 1.133 41 D CA 0.338 54.401 54.000 0.105 0.000 0.862 41 D CB 0.676 41.526 40.800 0.083 0.000 1.179 41 D HN 0.522 nan 8.370 nan 0.000 0.474 42 R N 1.880 122.503 120.500 0.206 0.000 2.590 42 R HA 0.101 4.446 4.340 0.009 0.000 0.410 42 R C 1.445 177.960 176.300 0.358 0.000 1.010 42 R CA 0.086 56.403 56.100 0.362 0.000 1.155 42 R CB -0.015 30.543 30.300 0.431 0.000 1.455 42 R HN 0.413 nan 8.270 nan 0.000 0.567 43 S N 0.833 116.672 115.700 0.232 0.000 2.419 43 S HA -0.270 4.205 4.470 0.009 0.000 0.233 43 S C 1.976 176.694 174.600 0.197 0.000 1.016 43 S CA 1.047 59.347 58.200 0.166 0.000 0.974 43 S CB -0.059 63.212 63.200 0.119 0.000 0.786 43 S HN 0.380 nan 8.310 nan 0.000 0.492 44 Q N -0.003 119.970 119.800 0.288 0.000 2.181 44 Q HA -0.137 4.208 4.340 0.009 0.000 0.205 44 Q C 1.877 178.156 176.000 0.466 0.000 0.980 44 Q CA 1.662 57.677 55.803 0.354 0.000 0.862 44 Q CB -0.234 28.744 28.738 0.400 0.000 0.905 44 Q HN 0.919 nan 8.270 nan 0.000 0.429 45 W N -0.089 121.299 121.300 0.147 0.000 2.525 45 W HA -0.036 4.630 4.660 0.009 0.000 0.288 45 W C 1.145 177.580 176.519 -0.140 0.000 1.200 45 W CA 0.207 57.364 57.345 -0.312 0.000 1.349 45 W CB -0.049 28.977 29.460 -0.723 0.000 1.102 45 W HN 0.114 nan 8.180 nan 0.000 0.558 46 L N 1.722 122.761 121.223 -0.306 0.000 2.131 46 L HA -0.254 4.091 4.340 0.009 0.000 0.210 46 L C 2.042 178.786 176.870 -0.210 0.000 1.092 46 L CA 1.199 55.814 54.840 -0.376 0.000 0.759 46 L CB -1.005 41.006 42.059 -0.081 0.000 0.903 46 L HN -0.016 nan 8.230 nan 0.000 0.435 47 N N -0.194 118.464 118.700 -0.070 0.000 2.519 47 N HA -0.178 4.567 4.740 0.009 0.000 0.186 47 N C 1.482 176.970 175.510 -0.036 0.000 1.062 47 N CA 1.039 54.081 53.050 -0.013 0.000 0.910 47 N CB 0.106 38.623 38.487 0.050 0.000 0.958 47 N HN 0.482 nan 8.380 nan 0.000 0.445 48 E N -0.511 119.613 120.200 -0.126 0.000 2.508 48 E HA 0.092 4.448 4.350 0.009 0.000 0.217 48 E C 1.430 177.829 176.600 -0.334 0.000 0.896 48 E CA -0.155 56.188 56.400 -0.095 0.000 1.118 48 E CB 0.506 30.287 29.700 0.135 0.000 1.133 48 E HN 0.086 nan 8.360 nan 0.000 0.526 49 K N 0.240 120.165 120.400 -0.792 0.000 2.077 49 K HA -0.180 4.145 4.320 0.009 0.000 0.213 49 K C 0.846 176.938 176.600 -0.847 0.000 1.051 49 K CA 1.650 57.140 56.287 -1.329 0.000 0.929 49 K CB -0.089 31.448 32.500 -1.604 0.000 0.715 49 K HN 0.071 nan 8.250 nan 0.000 0.451 50 F N 0.067 119.822 119.950 -0.325 0.000 2.693 50 F HA 0.177 4.711 4.527 0.011 0.000 0.303 50 F C 0.392 176.101 175.800 -0.152 0.000 1.097 50 F CA 0.079 57.958 58.000 -0.202 0.000 1.330 50 F CB 0.625 39.526 39.000 -0.165 0.000 1.067 50 F HN -0.152 nan 8.300 nan 0.000 0.565 51 K N 0.417 120.793 120.400 -0.040 0.000 2.861 51 K HA 0.369 4.694 4.320 0.009 0.000 0.210 51 K C 0.383 176.945 176.600 -0.063 0.000 1.112 51 K CA 0.136 56.405 56.287 -0.030 0.000 1.076 51 K CB 0.313 32.806 32.500 -0.011 0.000 0.853 51 K HN 0.288 nan 8.250 nan 0.000 0.463 52 L N -0.122 121.033 121.223 -0.113 0.000 3.069 52 L HA 0.251 4.596 4.340 0.009 0.000 0.271 52 L C 0.773 177.564 176.870 -0.133 0.000 1.201 52 L CA -0.267 54.487 54.840 -0.143 0.000 1.015 52 L CB 0.923 42.825 42.059 -0.261 0.000 1.371 52 L HN 0.496 nan 8.230 nan 0.000 0.574 53 G N 1.453 110.194 108.800 -0.098 0.000 2.283 53 G HA2 -0.289 3.676 3.960 0.009 0.000 0.280 53 G HA3 -0.289 3.676 3.960 0.009 0.000 0.280 53 G C 0.137 174.976 174.900 -0.101 0.000 1.029 53 G CA 0.206 45.255 45.100 -0.085 0.000 0.840 53 G HN 0.271 nan 8.290 nan 0.000 0.505 54 L N -0.253 120.893 121.223 -0.127 0.000 2.350 54 L HA 0.327 4.672 4.340 0.009 0.000 0.275 54 L C 1.229 178.031 176.870 -0.113 0.000 1.099 54 L CA -0.840 53.935 54.840 -0.109 0.000 0.808 54 L CB 0.742 42.728 42.059 -0.122 0.000 1.149 54 L HN 0.035 nan 8.230 nan 0.000 0.442 55 D N 1.891 122.234 120.400 -0.095 0.000 2.162 55 D HA -0.048 4.598 4.640 0.009 0.000 0.203 55 D C 0.087 176.089 176.300 -0.497 0.000 0.967 55 D CA 1.789 55.635 54.000 -0.256 0.000 0.840 55 D CB 0.271 40.976 40.800 -0.159 0.000 0.972 55 D HN 0.287 nan 8.370 nan 0.000 0.482 56 F N 0.575 120.522 119.950 -0.006 0.000 2.622 56 F HA 0.298 4.844 4.527 0.032 0.000 0.338 56 F C -2.336 173.462 175.800 -0.003 0.000 1.334 56 F CA -2.066 55.938 58.000 0.007 0.000 1.179 56 F CB 1.366 40.378 39.000 0.020 0.000 1.471 56 F HN -0.361 nan 8.300 nan 0.000 0.576 57 P HA -0.061 nan 4.420 nan 0.000 0.257 57 P C -0.191 177.203 177.300 0.157 0.000 1.153 57 P CA 0.827 63.904 63.100 -0.040 0.000 0.762 57 P CB 0.396 31.812 31.700 -0.473 0.000 0.743 58 N N 2.284 121.155 118.700 0.286 0.000 3.227 58 N HA 0.445 5.191 4.740 0.009 0.000 0.241 58 N C -1.942 173.592 175.510 0.040 0.000 1.480 58 N CA -0.495 52.693 53.050 0.229 0.000 0.886 58 N CB 1.021 39.598 38.487 0.151 0.000 1.406 58 N HN 0.075 nan 8.380 nan 0.000 0.514 59 L N 1.775 122.913 121.223 -0.142 0.000 2.385 59 L HA 0.581 4.926 4.340 0.009 0.000 0.273 59 L C -2.151 174.730 176.870 0.018 0.000 0.990 59 L CA -1.549 53.130 54.840 -0.269 0.000 0.821 59 L CB 2.490 44.078 42.059 -0.785 0.000 1.279 59 L HN 0.428 nan 8.230 nan 0.000 0.412 60 P HA 0.242 nan 4.420 nan 0.000 0.276 60 P C -1.694 175.546 177.300 -0.100 0.000 1.252 60 P CA -0.177 62.822 63.100 -0.168 0.000 0.802 60 P CB 0.818 32.303 31.700 -0.359 0.000 1.035 61 Y N -0.587 119.661 120.300 -0.087 0.000 2.605 61 Y HA 0.785 5.338 4.550 0.005 0.000 0.343 61 Y C -1.627 174.251 175.900 -0.037 0.000 1.036 61 Y CA -1.851 56.219 58.100 -0.050 0.000 1.065 61 Y CB 0.992 39.448 38.460 -0.007 0.000 1.288 61 Y HN 0.242 nan 8.280 nan 0.000 0.481 62 L N 3.047 124.397 121.223 0.211 0.000 2.385 62 L HA 0.694 5.039 4.340 0.009 0.000 0.273 62 L C -1.666 175.308 176.870 0.173 0.000 0.990 62 L CA -0.692 54.225 54.840 0.129 0.000 0.821 62 L CB 1.594 43.655 42.059 0.004 0.000 1.279 62 L HN 0.772 nan 8.230 nan 0.000 0.412 63 I N 3.972 124.665 120.570 0.207 0.000 2.389 63 I HA 0.370 4.545 4.170 0.009 0.000 0.288 63 I C -1.161 175.031 176.117 0.124 0.000 0.999 63 I CA -0.365 61.021 61.300 0.143 0.000 1.129 63 I CB 1.799 39.897 38.000 0.162 0.000 1.288 63 I HN 0.558 nan 8.210 nan 0.000 0.444 64 D N 5.604 126.071 120.400 0.112 0.000 2.405 64 D HA 0.427 5.072 4.640 0.009 0.000 0.264 64 D C 0.565 176.962 176.300 0.163 0.000 1.240 64 D CA 0.463 54.559 54.000 0.160 0.000 0.893 64 D CB 0.844 41.789 40.800 0.242 0.000 1.198 64 D HN 0.777 nan 8.370 nan 0.000 0.514 65 G N 2.637 111.503 108.800 0.110 0.000 2.660 65 G HA2 -0.383 3.583 3.960 0.009 0.000 0.321 65 G HA3 -0.383 3.583 3.960 0.009 0.000 0.321 65 G C 1.350 176.269 174.900 0.031 0.000 1.246 65 G CA 1.074 46.217 45.100 0.073 0.000 1.000 65 G HN 1.014 nan 8.290 nan 0.000 0.550 66 A N -0.472 122.336 122.820 -0.021 0.000 1.969 66 A HA 0.235 4.561 4.320 0.009 0.000 0.218 66 A C 1.213 178.682 177.584 -0.191 0.000 1.169 66 A CA 1.876 53.830 52.037 -0.139 0.000 0.635 66 A CB -0.458 18.399 19.000 -0.238 0.000 0.810 66 A HN 0.830 nan 8.150 nan 0.000 0.445 67 H N 0.405 119.468 119.070 -0.012 0.000 2.878 67 H HA 0.394 4.955 4.556 0.009 0.000 0.290 67 H C -0.526 174.734 175.328 -0.113 0.000 1.065 67 H CA 0.429 56.430 56.048 -0.078 0.000 1.477 67 H CB 0.436 30.127 29.762 -0.117 0.000 1.484 67 H HN 0.220 nan 8.280 nan 0.000 0.504 68 K N 4.204 124.595 120.400 -0.014 0.000 2.425 68 K HA 0.418 4.743 4.320 0.009 0.000 0.259 68 K C -0.827 175.747 176.600 -0.043 0.000 0.978 68 K CA -0.230 56.038 56.287 -0.032 0.000 0.883 68 K CB 1.488 33.958 32.500 -0.050 0.000 1.110 68 K HN 0.428 nan 8.250 nan 0.000 0.436 69 I N 1.904 122.442 120.570 -0.053 0.000 2.530 69 I HA 0.386 4.561 4.170 0.009 0.000 0.297 69 I C 0.314 176.452 176.117 0.035 0.000 1.011 69 I CA -0.464 60.798 61.300 -0.062 0.000 1.107 69 I CB 2.210 40.079 38.000 -0.219 0.000 1.285 69 I HN 0.656 nan 8.210 nan 0.000 0.436 70 T N 0.986 115.570 114.554 0.049 0.000 2.858 70 T HA 0.580 4.935 4.350 0.009 0.000 0.285 70 T C -1.057 173.657 174.700 0.024 0.000 1.052 70 T CA -0.752 61.393 62.100 0.074 0.000 1.009 70 T CB 1.740 70.685 68.868 0.128 0.000 1.241 70 T HN 0.462 nan 8.240 nan 0.000 0.542 71 Q N 0.485 120.293 119.800 0.014 0.000 2.334 71 Q HA -0.139 4.206 4.340 0.009 0.000 0.295 71 Q C 1.231 177.206 176.000 -0.041 0.000 1.179 71 Q CA 0.705 56.498 55.803 -0.016 0.000 0.704 71 Q CB -1.607 27.113 28.738 -0.029 0.000 0.828 71 Q HN 1.264 nan 8.270 nan 0.000 0.317 72 S N 1.598 117.264 115.700 -0.055 0.000 2.381 72 S HA -0.278 4.198 4.470 0.009 0.000 0.230 72 S C 1.253 175.814 174.600 -0.066 0.000 1.052 72 S CA 1.865 60.015 58.200 -0.085 0.000 1.068 72 S CB 0.002 63.138 63.200 -0.107 0.000 0.918 72 S HN 0.615 nan 8.310 nan 0.000 0.448 73 N N 2.436 121.116 118.700 -0.032 0.000 2.223 73 N HA 0.102 4.847 4.740 0.009 0.000 0.185 73 N C 1.931 177.389 175.510 -0.085 0.000 1.016 73 N CA 1.391 54.436 53.050 -0.009 0.000 0.863 73 N CB -1.008 37.512 38.487 0.054 0.000 0.983 73 N HN 0.685 nan 8.380 nan 0.000 0.429 74 A N 0.878 123.657 122.820 -0.068 0.000 1.898 74 A HA -0.015 4.310 4.320 0.009 0.000 0.216 74 A C 2.272 179.805 177.584 -0.084 0.000 1.181 74 A CA 0.722 52.715 52.037 -0.072 0.000 0.620 74 A CB -0.547 18.425 19.000 -0.046 0.000 0.819 74 A HN 0.202 nan 8.150 nan 0.000 0.442 75 I N -0.293 120.225 120.570 -0.087 0.000 2.163 75 I HA -0.288 3.887 4.170 0.009 0.000 0.243 75 I C 2.429 178.479 176.117 -0.111 0.000 1.085 75 I CA 1.214 62.470 61.300 -0.074 0.000 1.347 75 I CB -0.449 37.496 38.000 -0.091 0.000 1.044 75 I HN 0.287 nan 8.210 nan 0.000 0.408 76 L N -0.169 120.928 121.223 -0.209 0.000 2.012 76 L HA -0.319 4.026 4.340 0.009 0.000 0.210 76 L C 2.785 179.235 176.870 -0.700 0.000 1.073 76 L CA 1.468 56.075 54.840 -0.388 0.000 0.748 76 L CB -0.555 41.315 42.059 -0.315 0.000 0.891 76 L HN 0.471 nan 8.230 nan 0.000 0.431 77 c N -1.292 116.868 118.600 -0.733 0.000 2.450 77 c HA -0.189 4.386 4.570 0.009 0.000 0.279 77 c C 2.799 176.711 174.090 -0.296 0.000 1.335 77 c CA 0.215 56.135 56.329 -0.682 0.000 1.749 77 c CB -0.670 41.577 42.510 -0.438 0.000 1.963 77 c HN 0.594 nan 8.230 nan 0.000 0.501 78 Y N 1.565 121.695 120.300 -0.283 0.000 2.128 78 Y HA -0.148 4.405 4.550 0.005 0.000 0.284 78 Y C 1.992 177.786 175.900 -0.176 0.000 1.154 78 Y CA 2.110 60.091 58.100 -0.199 0.000 1.149 78 Y CB -0.460 37.901 38.460 -0.163 0.000 0.976 78 Y HN 0.332 nan 8.280 nan 0.000 0.505 79 I N 0.200 120.668 120.570 -0.171 0.000 2.142 79 I HA -0.307 3.868 4.170 0.009 0.000 0.240 79 I C 2.734 178.756 176.117 -0.158 0.000 1.078 79 I CA 1.272 62.452 61.300 -0.200 0.000 1.343 79 I CB -0.950 36.973 38.000 -0.128 0.000 1.046 79 I HN 0.314 nan 8.210 nan 0.000 0.405 80 A N 0.744 123.438 122.820 -0.209 0.000 1.948 80 A HA -0.255 4.071 4.320 0.009 0.000 0.220 80 A C 2.416 179.961 177.584 -0.065 0.000 1.177 80 A CA 1.741 53.708 52.037 -0.116 0.000 0.636 80 A CB -0.679 18.232 19.000 -0.149 0.000 0.815 80 A HN 0.342 nan 8.150 nan 0.000 0.449 81 R N -0.503 119.902 120.500 -0.158 0.000 2.075 81 R HA -0.084 4.261 4.340 0.009 0.000 0.232 81 R C 1.984 178.163 176.300 -0.201 0.000 1.126 81 R CA 1.496 57.503 56.100 -0.155 0.000 0.963 81 R CB -0.264 29.923 30.300 -0.188 0.000 0.858 81 R HN 0.512 nan 8.270 nan 0.000 0.435 82 K N -0.401 119.815 120.400 -0.307 0.000 2.360 82 K HA -0.133 4.192 4.320 0.009 0.000 0.201 82 K C 0.539 176.754 176.600 -0.642 0.000 1.046 82 K CA 0.971 56.974 56.287 -0.473 0.000 0.940 82 K CB 0.015 32.177 32.500 -0.563 0.000 0.748 82 K HN 0.443 nan 8.250 nan 0.000 0.465 83 H N -0.789 118.212 119.070 -0.115 0.000 2.777 83 H HA 0.141 4.701 4.556 0.007 0.000 0.244 83 H C -0.606 174.702 175.328 -0.033 0.000 1.185 83 H CA -0.346 55.661 56.048 -0.068 0.000 0.945 83 H CB 0.212 29.938 29.762 -0.059 0.000 1.994 83 H HN 0.161 nan 8.280 nan 0.000 0.638 84 N N 1.512 120.230 118.700 0.030 0.000 2.696 84 N HA -0.168 4.577 4.740 0.009 0.000 0.256 84 N C -0.235 175.318 175.510 0.071 0.000 1.031 84 N CA 0.346 53.419 53.050 0.038 0.000 0.730 84 N CB -0.839 37.668 38.487 0.032 0.000 0.894 84 N HN 0.445 nan 8.380 nan 0.000 0.544 85 L N -0.992 120.282 121.223 0.085 0.000 3.431 85 L HA 0.216 4.561 4.340 0.009 0.000 0.316 85 L C 0.849 177.853 176.870 0.224 0.000 1.305 85 L CA -0.268 54.645 54.840 0.121 0.000 0.995 85 L CB 0.749 42.873 42.059 0.107 0.000 1.411 85 L HN 0.236 nan 8.230 nan 0.000 0.610 86 c N 0.956 119.667 118.600 0.186 0.000 2.974 86 c HA 0.632 5.207 4.570 0.009 0.000 0.282 86 c C 1.223 175.426 174.090 0.187 0.000 1.292 86 c CA 0.313 56.807 56.329 0.275 0.000 1.710 86 c CB -0.773 41.830 42.510 0.153 0.000 2.036 86 c HN 0.758 nan 8.230 nan 0.000 0.629 87 G N 1.460 110.336 108.800 0.126 0.000 3.055 87 G HA2 -0.077 3.888 3.960 0.009 0.000 0.686 87 G HA3 -0.077 3.888 3.960 0.009 0.000 0.686 87 G C 0.054 174.996 174.900 0.069 0.000 1.087 87 G CA -0.259 44.895 45.100 0.090 0.000 0.779 87 G HN 0.302 nan 8.290 nan 0.000 0.599 88 E N 0.504 120.739 120.200 0.058 0.000 2.022 88 E HA 0.045 4.400 4.350 0.009 0.000 0.193 88 E C 2.115 178.740 176.600 0.042 0.000 0.969 88 E CA 1.166 57.593 56.400 0.045 0.000 0.834 88 E CB -0.766 28.959 29.700 0.042 0.000 0.798 88 E HN 1.038 nan 8.360 nan 0.000 0.467 89 T N -0.114 114.464 114.554 0.041 0.000 2.689 89 T HA -0.007 4.348 4.350 0.009 0.000 0.308 89 T C 1.237 175.961 174.700 0.039 0.000 1.021 89 T CA 0.232 62.354 62.100 0.036 0.000 0.973 89 T CB 1.268 70.156 68.868 0.034 0.000 1.113 89 T HN 0.026 nan 8.240 nan 0.000 0.522 90 E N -0.117 120.104 120.200 0.035 0.000 2.046 90 E HA -0.088 4.267 4.350 0.009 0.000 0.190 90 E C 2.128 178.753 176.600 0.042 0.000 0.982 90 E CA 1.254 57.676 56.400 0.037 0.000 0.800 90 E CB -0.430 29.289 29.700 0.030 0.000 0.756 90 E HN 0.667 nan 8.360 nan 0.000 0.449 91 E N 0.782 121.006 120.200 0.039 0.000 2.085 91 E HA -0.219 4.136 4.350 0.009 0.000 0.194 91 E C 1.971 178.603 176.600 0.054 0.000 0.994 91 E CA 1.297 57.723 56.400 0.044 0.000 0.801 91 E CB -0.116 29.604 29.700 0.033 0.000 0.743 91 E HN 0.481 nan 8.360 nan 0.000 0.453 92 E N 0.327 120.558 120.200 0.052 0.000 2.085 92 E HA -0.188 4.167 4.350 0.009 0.000 0.194 92 E C 2.165 178.807 176.600 0.070 0.000 0.994 92 E CA 1.058 57.495 56.400 0.061 0.000 0.801 92 E CB -0.060 29.676 29.700 0.060 0.000 0.743 92 E HN 0.140 nan 8.360 nan 0.000 0.453 93 K N 0.528 120.968 120.400 0.067 0.000 2.057 93 K HA -0.116 4.209 4.320 0.009 0.000 0.207 93 K C 2.153 178.797 176.600 0.074 0.000 1.049 93 K CA 0.987 57.318 56.287 0.073 0.000 0.931 93 K CB -0.078 32.461 32.500 0.065 0.000 0.714 93 K HN 0.107 nan 8.250 nan 0.000 0.440 94 I N 0.774 121.387 120.570 0.071 0.000 2.127 94 I HA -0.334 3.841 4.170 0.009 0.000 0.241 94 I C 2.345 178.522 176.117 0.101 0.000 1.075 94 I CA 1.435 62.779 61.300 0.074 0.000 1.334 94 I CB -0.321 37.722 38.000 0.072 0.000 1.040 94 I HN 0.164 nan 8.210 nan 0.000 0.405 95 R N 0.277 120.863 120.500 0.144 0.000 2.096 95 R HA -0.157 4.188 4.340 0.009 0.000 0.240 95 R C 2.294 178.694 176.300 0.167 0.000 1.139 95 R CA 1.500 57.748 56.100 0.247 0.000 0.952 95 R CB -0.736 29.704 30.300 0.233 0.000 0.854 95 R HN 0.220 nan 8.270 nan 0.000 0.436 96 V N 1.810 121.776 119.914 0.087 0.000 2.255 96 V HA -0.286 3.839 4.120 0.009 0.000 0.247 96 V C 1.696 177.796 176.094 0.010 0.000 1.051 96 V CA 2.132 64.431 62.300 -0.003 0.000 1.018 96 V CB -0.501 31.324 31.823 0.002 0.000 0.641 96 V HN 0.298 nan 8.190 nan 0.000 0.445 97 D N -0.107 120.326 120.400 0.056 0.000 2.116 97 D HA -0.166 4.479 4.640 0.009 0.000 0.193 97 D C 2.042 178.353 176.300 0.019 0.000 0.998 97 D CA 1.559 55.591 54.000 0.054 0.000 0.836 97 D CB -0.285 40.546 40.800 0.051 0.000 0.951 97 D HN 0.420 nan 8.370 nan 0.000 0.449 98 I N 0.486 121.059 120.570 0.004 0.000 2.099 98 I HA -0.259 3.916 4.170 0.009 0.000 0.239 98 I C 2.542 178.611 176.117 -0.081 0.000 1.066 98 I CA 0.854 62.120 61.300 -0.058 0.000 1.324 98 I CB -0.304 37.631 38.000 -0.108 0.000 1.037 98 I HN -0.016 nan 8.210 nan 0.000 0.401 99 L N 0.394 121.585 121.223 -0.054 0.000 2.079 99 L HA -0.245 4.100 4.340 0.009 0.000 0.210 99 L C 2.617 179.459 176.870 -0.046 0.000 1.081 99 L CA 1.385 56.191 54.840 -0.058 0.000 0.752 99 L CB -0.610 41.448 42.059 -0.002 0.000 0.896 99 L HN 0.361 nan 8.230 nan 0.000 0.433 100 E N 0.359 120.536 120.200 -0.038 0.000 2.097 100 E HA -0.254 4.101 4.350 0.009 0.000 0.196 100 E C 1.758 178.380 176.600 0.037 0.000 1.000 100 E CA 1.612 58.026 56.400 0.023 0.000 0.804 100 E CB 0.133 29.897 29.700 0.106 0.000 0.740 100 E HN 0.535 nan 8.360 nan 0.000 0.454 101 N N -0.326 118.380 118.700 0.011 0.000 2.402 101 N HA -0.104 4.641 4.740 0.009 0.000 0.174 101 N C 1.819 177.324 175.510 -0.009 0.000 1.027 101 N CA 0.548 53.601 53.050 0.005 0.000 0.891 101 N CB -0.151 38.332 38.487 -0.006 0.000 1.016 101 N HN 0.118 nan 8.380 nan 0.000 0.439 102 Q N 1.513 121.287 119.800 -0.044 0.000 2.061 102 Q HA -0.120 4.225 4.340 0.009 0.000 0.204 102 Q C 2.037 178.054 176.000 0.027 0.000 0.984 102 Q CA 2.441 58.204 55.803 -0.066 0.000 0.846 102 Q CB -0.835 27.793 28.738 -0.183 0.000 0.902 102 Q HN 0.489 nan 8.270 nan 0.000 0.421 103 T N -1.627 112.967 114.554 0.067 0.000 2.684 103 T HA -0.242 4.113 4.350 0.009 0.000 0.267 103 T C 1.737 176.511 174.700 0.123 0.000 1.036 103 T CA 1.744 63.914 62.100 0.118 0.000 1.148 103 T CB -0.493 68.409 68.868 0.057 0.000 0.863 103 T HN 0.276 nan 8.240 nan 0.000 0.436 104 M N 2.319 121.967 119.600 0.080 0.000 2.143 104 M HA -0.118 4.367 4.480 0.009 0.000 0.258 104 M C 1.332 177.706 176.300 0.123 0.000 1.071 104 M CA 1.577 56.926 55.300 0.082 0.000 1.088 104 M CB -1.085 31.541 32.600 0.044 0.000 1.360 104 M HN 0.184 nan 8.290 nan 0.000 0.404 105 D N -0.497 119.956 120.400 0.089 0.000 2.091 105 D HA -0.088 4.557 4.640 0.009 0.000 0.199 105 D C 1.701 178.070 176.300 0.116 0.000 0.980 105 D CA 1.611 55.658 54.000 0.079 0.000 0.831 105 D CB -0.604 40.212 40.800 0.026 0.000 0.987 105 D HN 0.562 nan 8.370 nan 0.000 0.460 106 N N -0.733 118.045 118.700 0.131 0.000 2.205 106 N HA -0.193 4.553 4.740 0.009 0.000 0.186 106 N C 1.698 177.350 175.510 0.238 0.000 1.015 106 N CA 0.869 54.018 53.050 0.164 0.000 0.862 106 N CB -0.089 38.506 38.487 0.180 0.000 0.986 106 N HN 0.305 nan 8.380 nan 0.000 0.429 107 H N 0.712 119.874 119.070 0.153 0.000 2.299 107 H HA 0.013 4.576 4.556 0.011 0.000 0.302 107 H C 2.198 177.618 175.328 0.153 0.000 1.078 107 H CA 1.547 57.698 56.048 0.171 0.000 1.323 107 H CB 0.075 29.927 29.762 0.151 0.000 1.381 107 H HN 0.050 nan 8.280 nan 0.000 0.498 108 M N 0.441 120.215 119.600 0.291 0.000 2.089 108 M HA -0.294 4.192 4.480 0.009 0.000 0.257 108 M C 2.317 178.658 176.300 0.068 0.000 1.071 108 M CA 1.911 57.309 55.300 0.163 0.000 1.096 108 M CB -0.839 31.832 32.600 0.119 0.000 1.330 108 M HN 0.543 nan 8.290 nan 0.000 0.403 109 Q N -0.159 119.703 119.800 0.103 0.000 2.061 109 Q HA -0.219 4.126 4.340 0.009 0.000 0.204 109 Q C 2.065 178.121 176.000 0.093 0.000 0.984 109 Q CA 1.454 57.336 55.803 0.131 0.000 0.846 109 Q CB -0.368 28.489 28.738 0.197 0.000 0.902 109 Q HN 0.345 nan 8.270 nan 0.000 0.421 110 L N 0.352 121.619 121.223 0.073 0.000 1.994 110 L HA -0.073 4.272 4.340 0.009 0.000 0.208 110 L C 2.137 178.823 176.870 -0.307 0.000 1.071 110 L CA 2.410 57.133 54.840 -0.195 0.000 0.745 110 L CB -1.145 40.836 42.059 -0.131 0.000 0.892 110 L HN 0.222 nan 8.230 nan 0.000 0.431 111 G N -1.140 107.494 108.800 -0.277 0.000 2.470 111 G HA2 -0.256 3.709 3.960 0.009 0.000 0.220 111 G HA3 -0.256 3.709 3.960 0.009 0.000 0.220 111 G C 1.536 176.322 174.900 -0.190 0.000 1.121 111 G CA 0.936 45.757 45.100 -0.464 0.000 0.766 111 G HN 0.415 nan 8.290 nan 0.000 0.553 112 M N 0.193 119.718 119.600 -0.124 0.000 2.132 112 M HA 0.067 4.552 4.480 0.009 0.000 0.263 112 M C 2.570 178.843 176.300 -0.044 0.000 1.065 112 M CA 1.293 56.555 55.300 -0.063 0.000 1.122 112 M CB -0.229 32.351 32.600 -0.033 0.000 1.365 112 M HN 0.487 nan 8.290 nan 0.000 0.411 113 I N -3.032 117.473 120.570 -0.108 0.000 2.480 113 I HA -0.116 4.060 4.170 0.009 0.000 0.251 113 I C 2.011 178.214 176.117 0.144 0.000 1.124 113 I CA 0.938 62.214 61.300 -0.041 0.000 1.444 113 I CB -0.615 37.258 38.000 -0.212 0.000 1.098 113 I HN 0.128 nan 8.210 nan 0.000 0.428 114 C N 0.514 119.807 119.300 -0.013 0.000 2.449 114 C HA -0.023 4.442 4.460 0.009 0.000 0.283 114 C C 2.089 176.920 174.990 -0.266 0.000 1.453 114 C CA 0.637 59.600 59.018 -0.092 0.000 1.779 114 C CB -1.727 25.908 27.740 -0.174 0.000 1.779 114 C HN 0.607 nan 8.230 nan 0.000 0.546 115 Y N -0.645 119.533 120.300 -0.202 0.000 2.444 115 Y HA 0.251 4.808 4.550 0.011 0.000 0.249 115 Y C 1.030 176.883 175.900 -0.078 0.000 1.134 115 Y CA -0.047 57.947 58.100 -0.176 0.000 1.261 115 Y CB -0.089 38.236 38.460 -0.226 0.000 1.143 115 Y HN 0.150 nan 8.280 nan 0.000 0.523 116 N N 1.528 120.296 118.700 0.113 0.000 2.422 116 N HA 0.102 4.847 4.740 0.009 0.000 0.264 116 N C -2.091 173.492 175.510 0.122 0.000 1.063 116 N CA -2.180 50.929 53.050 0.099 0.000 0.959 116 N CB 1.496 40.029 38.487 0.077 0.000 1.087 116 N HN -0.086 nan 8.380 nan 0.000 0.483 117 P HA -0.156 nan 4.420 nan 0.000 0.217 117 P C 0.472 177.839 177.300 0.113 0.000 1.148 117 P CA 1.212 64.367 63.100 0.092 0.000 0.834 117 P CB 0.355 32.095 31.700 0.067 0.000 0.783 118 E N -2.100 118.157 120.200 0.095 0.000 2.526 118 E HA -0.085 4.270 4.350 0.009 0.000 0.198 118 E C 1.287 177.942 176.600 0.092 0.000 1.091 118 E CA -0.102 56.342 56.400 0.074 0.000 0.880 118 E CB -1.298 28.424 29.700 0.037 0.000 0.873 118 E HN 0.127 nan 8.360 nan 0.000 0.527 119 F N 1.402 121.354 119.950 0.004 0.000 2.079 119 F HA -0.373 4.157 4.527 0.005 0.000 0.296 119 F C 1.884 177.690 175.800 0.010 0.000 1.084 119 F CA 1.986 59.985 58.000 -0.001 0.000 1.236 119 F CB 0.113 39.127 39.000 0.023 0.000 0.984 119 F HN 0.109 nan 8.300 nan 0.000 0.488 120 E N 0.344 120.564 120.200 0.034 0.000 2.150 120 E HA -0.161 4.194 4.350 0.009 0.000 0.193 120 E C 2.102 178.624 176.600 -0.130 0.000 0.985 120 E CA 1.173 57.533 56.400 -0.067 0.000 0.814 120 E CB -0.203 29.549 29.700 0.085 0.000 0.752 120 E HN 0.538 nan 8.360 nan 0.000 0.466 121 K N 0.047 120.399 120.400 -0.081 0.000 2.186 121 K HA -0.005 4.320 4.320 0.009 0.000 0.202 121 K C 2.021 178.567 176.600 -0.090 0.000 1.052 121 K CA 0.237 56.486 56.287 -0.063 0.000 0.965 121 K CB -0.049 32.436 32.500 -0.026 0.000 0.746 121 K HN 0.072 nan 8.250 nan 0.000 0.457 122 L N 1.946 123.090 121.223 -0.131 0.000 2.217 122 L HA -0.004 4.341 4.340 0.009 0.000 0.211 122 L C 2.419 179.196 176.870 -0.155 0.000 1.107 122 L CA 1.383 56.150 54.840 -0.122 0.000 0.783 122 L CB -0.860 41.126 42.059 -0.122 0.000 0.919 122 L HN 0.148 nan 8.230 nan 0.000 0.442 123 K N 0.098 120.317 120.400 -0.302 0.000 2.044 123 K HA -0.180 4.145 4.320 0.009 0.000 0.210 123 K C -0.474 176.090 176.600 -0.059 0.000 1.049 123 K CA 1.653 57.768 56.287 -0.286 0.000 0.927 123 K CB -0.838 31.372 32.500 -0.484 0.000 0.713 123 K HN 0.193 nan 8.250 nan 0.000 0.443 124 P HA -0.194 nan 4.420 nan 0.000 0.216 124 P C 0.703 178.011 177.300 0.014 0.000 1.153 124 P CA 1.479 64.573 63.100 -0.009 0.000 0.858 124 P CB 0.035 31.723 31.700 -0.021 0.000 0.789 125 K N -1.113 119.293 120.400 0.010 0.000 2.025 125 K HA -0.184 4.142 4.320 0.009 0.000 0.207 125 K C 2.240 178.863 176.600 0.039 0.000 1.049 125 K CA 1.275 57.572 56.287 0.016 0.000 0.933 125 K CB -1.317 31.188 32.500 0.009 0.000 0.714 125 K HN 0.002 nan 8.250 nan 0.000 0.438 126 Y N 0.746 121.003 120.300 -0.071 0.000 2.207 126 Y HA -0.151 4.401 4.550 0.002 0.000 0.287 126 Y C 1.528 177.404 175.900 -0.041 0.000 1.156 126 Y CA 1.731 59.788 58.100 -0.073 0.000 1.182 126 Y CB 0.035 38.423 38.460 -0.120 0.000 0.979 126 Y HN 0.028 nan 8.280 nan 0.000 0.521 127 L N -0.294 121.020 121.223 0.151 0.000 2.217 127 L HA -0.160 4.186 4.340 0.009 0.000 0.211 127 L C 2.369 179.247 176.870 0.014 0.000 1.107 127 L CA 1.181 56.083 54.840 0.104 0.000 0.783 127 L CB -0.466 41.675 42.059 0.138 0.000 0.919 127 L HN 0.264 nan 8.230 nan 0.000 0.442 128 E N 0.436 120.635 120.200 -0.003 0.000 2.085 128 E HA -0.243 4.112 4.350 0.009 0.000 0.194 128 E C 1.630 178.199 176.600 -0.051 0.000 0.994 128 E CA 1.468 57.856 56.400 -0.019 0.000 0.801 128 E CB 0.118 29.806 29.700 -0.019 0.000 0.743 128 E HN 0.562 nan 8.360 nan 0.000 0.453 129 E N 0.146 120.282 120.200 -0.106 0.000 2.474 129 E HA -0.060 4.296 4.350 0.009 0.000 0.194 129 E C 1.692 178.164 176.600 -0.212 0.000 1.041 129 E CA -0.279 56.031 56.400 -0.151 0.000 0.874 129 E CB 0.219 29.810 29.700 -0.182 0.000 0.914 129 E HN 0.083 nan 8.360 nan 0.000 0.498 130 L N 2.289 123.380 121.223 -0.219 0.000 2.010 130 L HA -0.170 4.175 4.340 0.009 0.000 0.219 130 L C -0.909 175.880 176.870 -0.135 0.000 1.077 130 L CA 2.331 57.038 54.840 -0.221 0.000 0.773 130 L CB -1.476 40.558 42.059 -0.041 0.000 0.892 130 L HN 0.025 nan 8.230 nan 0.000 0.436 131 P HA -0.166 nan 4.420 nan 0.000 0.205 131 P C 1.399 178.705 177.300 0.010 0.000 1.193 131 P CA 1.216 64.365 63.100 0.081 0.000 0.929 131 P CB -0.081 31.692 31.700 0.122 0.000 0.772 132 E N 0.603 120.803 120.200 0.000 0.000 2.464 132 E HA -0.327 4.028 4.350 0.009 0.000 0.250 132 E C 1.768 178.310 176.600 -0.098 0.000 1.063 132 E CA 2.305 58.682 56.400 -0.038 0.000 1.155 132 E CB -1.125 28.535 29.700 -0.066 0.000 1.041 132 E HN 0.113 nan 8.360 nan 0.000 0.495 133 K N -0.864 119.453 120.400 -0.139 0.000 2.077 133 K HA -0.211 4.114 4.320 0.009 0.000 0.213 133 K C 2.111 178.652 176.600 -0.099 0.000 1.051 133 K CA 1.761 57.959 56.287 -0.148 0.000 0.929 133 K CB -0.362 32.030 32.500 -0.181 0.000 0.715 133 K HN 0.160 nan 8.250 nan 0.000 0.451 134 L N 1.510 122.628 121.223 -0.174 0.000 2.083 134 L HA -0.133 4.212 4.340 0.009 0.000 0.209 134 L C 2.225 178.746 176.870 -0.583 0.000 1.083 134 L CA 1.630 56.267 54.840 -0.339 0.000 0.752 134 L CB -0.975 40.774 42.059 -0.518 0.000 0.899 134 L HN 0.186 nan 8.230 nan 0.000 0.433 135 K N -0.139 120.001 120.400 -0.433 0.000 2.063 135 K HA -0.170 4.156 4.320 0.009 0.000 0.208 135 K C 2.168 178.686 176.600 -0.137 0.000 1.048 135 K CA 1.147 57.296 56.287 -0.231 0.000 0.928 135 K CB -0.068 32.472 32.500 0.067 0.000 0.713 135 K HN 0.237 nan 8.250 nan 0.000 0.442 136 L N -0.207 120.926 121.223 -0.151 0.000 2.042 136 L HA -0.241 4.105 4.340 0.009 0.000 0.210 136 L C 2.352 179.136 176.870 -0.144 0.000 1.076 136 L CA 1.486 56.216 54.840 -0.183 0.000 0.749 136 L CB -0.699 41.170 42.059 -0.316 0.000 0.893 136 L HN 0.219 nan 8.230 nan 0.000 0.432 137 Y N -0.485 119.762 120.300 -0.089 0.000 2.114 137 Y HA -0.277 4.272 4.550 -0.002 0.000 0.284 137 Y C 3.132 179.096 175.900 0.107 0.000 1.143 137 Y CA 1.808 59.938 58.100 0.050 0.000 1.135 137 Y CB -0.772 37.645 38.460 -0.071 0.000 0.980 137 Y HN 0.103 nan 8.280 nan 0.000 0.499 138 S N -0.071 115.675 115.700 0.076 0.000 2.359 138 S HA -0.259 4.216 4.470 0.009 0.000 0.223 138 S C 1.931 176.572 174.600 0.068 0.000 1.039 138 S CA 1.916 60.142 58.200 0.043 0.000 1.042 138 S CB -0.337 62.873 63.200 0.017 0.000 0.915 138 S HN 0.552 nan 8.310 nan 0.000 0.439 139 E N -0.588 119.657 120.200 0.075 0.000 2.110 139 E HA -0.141 4.214 4.350 0.009 0.000 0.193 139 E C 1.806 178.471 176.600 0.108 0.000 0.988 139 E CA 1.232 57.677 56.400 0.075 0.000 0.804 139 E CB -0.274 29.465 29.700 0.065 0.000 0.745 139 E HN 0.607 nan 8.360 nan 0.000 0.458 140 F N 1.348 121.291 119.950 -0.013 0.000 2.146 140 F HA -0.144 4.392 4.527 0.015 0.000 0.298 140 F C 2.053 177.843 175.800 -0.017 0.000 1.096 140 F CA 0.838 58.843 58.000 0.008 0.000 1.275 140 F CB -0.260 38.763 39.000 0.038 0.000 1.008 140 F HN -0.014 nan 8.300 nan 0.000 0.480 141 L N 0.118 121.269 121.223 -0.121 0.000 2.027 141 L HA 0.146 4.491 4.340 0.009 0.000 0.206 141 L C 1.892 178.549 176.870 -0.356 0.000 1.074 141 L CA 1.749 56.263 54.840 -0.544 0.000 0.745 141 L CB -1.235 40.330 42.059 -0.822 0.000 0.898 141 L HN 0.456 nan 8.230 nan 0.000 0.433 142 G N -0.104 108.582 108.800 -0.190 0.000 2.596 142 G HA2 -0.462 3.503 3.960 0.009 0.000 0.304 142 G HA3 -0.462 3.503 3.960 0.009 0.000 0.304 142 G C 0.821 175.638 174.900 -0.138 0.000 1.189 142 G CA 0.644 45.668 45.100 -0.127 0.000 0.986 142 G HN 0.504 nan 8.290 nan 0.000 0.548 143 K N 0.882 121.202 120.400 -0.133 0.000 2.355 143 K HA 0.304 4.629 4.320 0.009 0.000 0.198 143 K C 1.102 177.613 176.600 -0.149 0.000 1.039 143 K CA -0.226 55.990 56.287 -0.117 0.000 1.075 143 K CB 0.517 32.970 32.500 -0.080 0.000 0.870 143 K HN 0.454 nan 8.250 nan 0.000 0.540 144 R N 2.380 122.766 120.500 -0.189 0.000 2.679 144 R HA 0.019 4.364 4.340 0.009 0.000 0.268 144 R C -1.570 174.564 176.300 -0.277 0.000 1.044 144 R CA -1.073 54.907 56.100 -0.201 0.000 1.105 144 R CB -0.046 30.126 30.300 -0.214 0.000 0.989 144 R HN -0.018 nan 8.270 nan 0.000 0.447 145 P HA -0.096 nan 4.420 nan 0.000 0.222 145 P C -0.604 176.113 177.300 -0.971 0.000 1.153 145 P CA 1.196 63.914 63.100 -0.636 0.000 0.798 145 P CB 0.309 31.654 31.700 -0.592 0.000 0.796 146 W N -2.856 118.439 121.300 -0.007 0.000 3.032 146 W HA 0.414 5.078 4.660 0.007 0.000 0.341 146 W C 0.864 177.320 176.519 -0.105 0.000 1.202 146 W CA -0.870 56.520 57.345 0.074 0.000 1.132 146 W CB 0.036 29.585 29.460 0.150 0.000 1.465 146 W HN -0.364 nan 8.180 nan 0.000 0.576 147 F N 0.880 120.987 119.950 0.261 0.000 2.259 147 F HA -0.045 4.494 4.527 0.020 0.000 0.298 147 F C 2.209 177.989 175.800 -0.033 0.000 1.088 147 F CA 1.770 59.776 58.000 0.011 0.000 1.358 147 F CB -0.636 38.379 39.000 0.025 0.000 1.040 147 F HN 0.493 nan 8.300 nan 0.000 0.505 148 A N -0.442 122.515 122.820 0.228 0.000 1.968 148 A HA 0.396 4.722 4.320 0.009 0.000 0.217 148 A C 1.727 179.352 177.584 0.067 0.000 1.169 148 A CA 1.631 53.742 52.037 0.124 0.000 0.638 148 A CB -0.856 18.217 19.000 0.121 0.000 0.812 148 A HN 0.482 nan 8.150 nan 0.000 0.446 149 G N -1.352 107.506 108.800 0.096 0.000 2.374 149 G HA2 -0.069 3.896 3.960 0.009 0.000 0.067 149 G HA3 -0.069 3.896 3.960 0.009 0.000 0.067 149 G C 0.216 175.201 174.900 0.142 0.000 1.023 149 G CA 0.161 45.297 45.100 0.060 0.000 1.131 149 G HN 0.221 nan 8.290 nan 0.000 0.436 150 N N 0.447 119.235 118.700 0.147 0.000 2.405 150 N HA 0.172 4.918 4.740 0.009 0.000 0.175 150 N C 0.251 175.959 175.510 0.331 0.000 1.051 150 N CA 0.362 53.536 53.050 0.207 0.000 0.899 150 N CB 0.260 38.818 38.487 0.118 0.000 1.000 150 N HN 0.016 nan 8.380 nan 0.000 0.451 151 K N 1.361 121.898 120.400 0.228 0.000 2.130 151 K HA 0.244 4.569 4.320 0.009 0.000 0.268 151 K C -0.337 176.243 176.600 -0.032 0.000 0.983 151 K CA -0.740 55.618 56.287 0.118 0.000 0.893 151 K CB 2.163 34.701 32.500 0.065 0.000 1.066 151 K HN 0.034 nan 8.250 nan 0.000 0.450 152 I N 1.624 121.901 120.570 -0.489 0.000 2.754 152 I HA -0.020 4.155 4.170 0.009 0.000 0.285 152 I C 0.152 176.120 176.117 -0.248 0.000 1.166 152 I CA 0.764 61.555 61.300 -0.848 0.000 1.417 152 I CB 0.609 37.840 38.000 -1.280 0.000 1.382 152 I HN 0.775 nan 8.210 nan 0.000 0.588 153 T N 2.775 117.276 114.554 -0.089 0.000 2.778 153 T HA 0.299 4.654 4.350 0.009 0.000 0.293 153 T C 0.428 175.207 174.700 0.132 0.000 1.144 153 T CA -0.197 61.928 62.100 0.042 0.000 1.010 153 T CB 0.738 69.629 68.868 0.038 0.000 1.325 153 T HN 0.595 nan 8.240 nan 0.000 0.515 154 F N 1.159 121.130 119.950 0.036 0.000 2.365 154 F HA 0.062 4.581 4.527 -0.014 0.000 0.300 154 F C 1.879 177.777 175.800 0.163 0.000 1.090 154 F CA 0.913 58.907 58.000 -0.009 0.000 1.408 154 F CB -1.147 37.771 39.000 -0.137 0.000 1.060 154 F HN 0.350 nan 8.300 nan 0.000 0.534 155 V N -1.755 117.767 119.914 -0.654 0.000 2.759 155 V HA -0.178 3.947 4.120 0.009 0.000 0.256 155 V C 1.835 177.925 176.094 -0.007 0.000 1.080 155 V CA 1.826 63.877 62.300 -0.414 0.000 1.101 155 V CB -0.944 30.631 31.823 -0.414 0.000 0.698 155 V HN 0.272 nan 8.190 nan 0.000 0.477 156 D N 0.631 121.152 120.400 0.201 0.000 2.178 156 D HA -0.125 4.520 4.640 0.009 0.000 0.201 156 D C 1.923 178.327 176.300 0.173 0.000 0.980 156 D CA 1.532 55.758 54.000 0.376 0.000 0.842 156 D CB -0.189 40.902 40.800 0.485 0.000 0.948 156 D HN 0.548 nan 8.370 nan 0.000 0.472 157 F N 0.969 120.931 119.950 0.019 0.000 2.113 157 F HA -0.060 4.470 4.527 0.005 0.000 0.297 157 F C 2.520 178.339 175.800 0.031 0.000 1.103 157 F CA 0.488 58.478 58.000 -0.016 0.000 1.248 157 F CB -0.881 38.189 39.000 0.116 0.000 0.999 157 F HN -0.098 nan 8.300 nan 0.000 0.475 158 L N -0.639 120.717 121.223 0.223 0.000 2.012 158 L HA -0.223 4.122 4.340 0.009 0.000 0.210 158 L C 2.402 179.270 176.870 -0.004 0.000 1.073 158 L CA 0.954 55.858 54.840 0.105 0.000 0.748 158 L CB -0.913 41.185 42.059 0.065 0.000 0.891 158 L HN -0.032 nan 8.230 nan 0.000 0.431 159 V N -0.943 118.900 119.914 -0.117 0.000 2.343 159 V HA -0.344 3.781 4.120 0.009 0.000 0.247 159 V C 2.210 178.201 176.094 -0.172 0.000 1.051 159 V CA 1.979 64.070 62.300 -0.349 0.000 1.036 159 V CB -0.767 30.538 31.823 -0.863 0.000 0.654 159 V HN 0.444 nan 8.190 nan 0.000 0.451 160 Y N 1.730 121.988 120.300 -0.070 0.000 2.081 160 Y HA -0.344 4.210 4.550 0.007 0.000 0.280 160 Y C 2.408 178.293 175.900 -0.025 0.000 1.163 160 Y CA 2.417 60.494 58.100 -0.038 0.000 1.135 160 Y CB -0.477 37.558 38.460 -0.709 0.000 0.970 160 Y HN 0.409 nan 8.280 nan 0.000 0.498 161 D N -0.363 119.973 120.400 -0.106 0.000 2.104 161 D HA -0.210 4.435 4.640 0.009 0.000 0.194 161 D C 2.199 178.439 176.300 -0.100 0.000 0.994 161 D CA 1.806 55.764 54.000 -0.071 0.000 0.830 161 D CB -0.444 40.471 40.800 0.191 0.000 0.959 161 D HN 0.291 nan 8.370 nan 0.000 0.452 162 V N 0.177 120.062 119.914 -0.049 0.000 2.343 162 V HA -0.222 3.904 4.120 0.009 0.000 0.247 162 V C 2.561 178.655 176.094 0.001 0.000 1.051 162 V CA 1.429 63.731 62.300 0.004 0.000 1.036 162 V CB -0.389 31.404 31.823 -0.050 0.000 0.654 162 V HN 0.323 nan 8.190 nan 0.000 0.451 163 L N -0.336 120.792 121.223 -0.159 0.000 2.027 163 L HA -0.178 4.168 4.340 0.009 0.000 0.206 163 L C 2.401 179.240 176.870 -0.051 0.000 1.074 163 L CA 2.058 56.839 54.840 -0.098 0.000 0.745 163 L CB -0.799 41.208 42.059 -0.086 0.000 0.898 163 L HN 0.379 nan 8.230 nan 0.000 0.433 164 D N 0.547 120.803 120.400 -0.240 0.000 2.106 164 D HA -0.219 4.426 4.640 0.009 0.000 0.191 164 D C 2.326 178.590 176.300 -0.059 0.000 0.997 164 D CA 1.445 55.318 54.000 -0.212 0.000 0.834 164 D CB -0.119 40.385 40.800 -0.492 0.000 0.956 164 D HN 0.157 nan 8.370 nan 0.000 0.448 165 L N -0.718 120.453 121.223 -0.086 0.000 2.051 165 L HA -0.261 4.084 4.340 0.009 0.000 0.214 165 L C 2.414 179.259 176.870 -0.041 0.000 1.076 165 L CA 1.743 56.538 54.840 -0.075 0.000 0.758 165 L CB -0.553 41.412 42.059 -0.157 0.000 0.890 165 L HN 0.298 nan 8.230 nan 0.000 0.433 166 H N -1.143 117.964 119.070 0.062 0.000 2.403 166 H HA -0.087 4.471 4.556 0.004 0.000 0.298 166 H C 2.305 177.736 175.328 0.172 0.000 1.059 166 H CA 1.177 57.296 56.048 0.119 0.000 1.363 166 H CB 0.010 29.803 29.762 0.051 0.000 1.410 166 H HN 0.248 nan 8.280 nan 0.000 0.528 167 R N 1.188 121.819 120.500 0.218 0.000 2.120 167 R HA -0.113 4.233 4.340 0.009 0.000 0.234 167 R C 1.534 177.945 176.300 0.184 0.000 1.123 167 R CA 1.825 58.034 56.100 0.182 0.000 0.975 167 R CB -0.564 29.820 30.300 0.139 0.000 0.866 167 R HN 0.346 nan 8.270 nan 0.000 0.446 168 I N 0.042 120.729 120.570 0.195 0.000 2.676 168 I HA -0.118 4.057 4.170 0.009 0.000 0.259 168 I C 1.801 178.124 176.117 0.343 0.000 1.194 168 I CA 0.823 62.259 61.300 0.226 0.000 1.473 168 I CB -0.071 38.052 38.000 0.204 0.000 1.096 168 I HN 0.131 nan 8.210 nan 0.000 0.443 169 F N 0.806 120.851 119.950 0.158 0.000 2.437 169 F HA 0.102 4.639 4.527 0.016 0.000 0.288 169 F C 1.201 177.044 175.800 0.070 0.000 1.085 169 F CA 0.362 58.389 58.000 0.045 0.000 1.430 169 F CB 0.692 39.537 39.000 -0.259 0.000 1.120 169 F HN -0.150 nan 8.300 nan 0.000 0.556 170 E N 0.334 120.716 120.200 0.304 0.000 3.386 170 E HA 0.283 4.638 4.350 0.009 0.000 0.236 170 E C -2.173 174.530 176.600 0.172 0.000 1.227 170 E CA -2.953 53.577 56.400 0.217 0.000 0.970 170 E CB 0.418 30.293 29.700 0.291 0.000 1.343 170 E HN -0.030 nan 8.360 nan 0.000 0.397 171 P HA -0.315 nan 4.420 nan 0.000 0.211 171 P C 0.213 177.581 177.300 0.113 0.000 1.038 171 P CA 2.101 65.269 63.100 0.113 0.000 0.988 171 P CB 0.067 31.816 31.700 0.082 0.000 0.758 172 K N -0.297 120.157 120.400 0.090 0.000 2.699 172 K HA -0.053 4.272 4.320 0.009 0.000 0.197 172 K C 1.316 177.979 176.600 0.105 0.000 1.017 172 K CA 0.944 57.279 56.287 0.079 0.000 1.006 172 K CB -1.482 31.049 32.500 0.051 0.000 0.819 172 K HN 0.352 nan 8.250 nan 0.000 0.493 173 C N -0.480 118.908 119.300 0.146 0.000 2.454 173 C HA 0.315 4.780 4.460 0.009 0.000 0.321 173 C C 0.741 175.879 174.990 0.245 0.000 1.299 173 C CA -0.518 58.613 59.018 0.188 0.000 1.683 173 C CB -1.218 26.644 27.740 0.204 0.000 1.772 173 C HN 0.415 nan 8.230 nan 0.000 0.596 174 L N -0.140 121.221 121.223 0.230 0.000 3.689 174 L HA 0.309 4.655 4.340 0.009 0.000 0.344 174 L C 1.203 178.204 176.870 0.219 0.000 1.221 174 L CA 0.755 55.776 54.840 0.302 0.000 1.171 174 L CB 0.083 42.273 42.059 0.220 0.000 1.540 174 L HN 0.074 nan 8.230 nan 0.000 0.631 175 D N 0.517 120.972 120.400 0.092 0.000 2.183 175 D HA 0.024 4.669 4.640 0.009 0.000 0.203 175 D C 2.012 178.230 176.300 -0.137 0.000 0.969 175 D CA 1.227 55.227 54.000 0.000 0.000 0.842 175 D CB 0.244 41.038 40.800 -0.011 0.000 0.957 175 D HN 0.268 nan 8.370 nan 0.000 0.484 176 A N -0.267 122.320 122.820 -0.388 0.000 2.235 176 A HA 0.073 4.398 4.320 0.009 0.000 0.208 176 A C -0.052 176.955 177.584 -0.963 0.000 1.172 176 A CA 0.132 51.702 52.037 -0.777 0.000 0.786 176 A CB -0.502 17.845 19.000 -1.087 0.000 0.804 176 A HN 0.105 nan 8.150 nan 0.000 0.479 177 F N -1.580 118.390 119.950 0.034 0.000 2.769 177 F HA 0.343 4.879 4.527 0.014 0.000 0.358 177 F C -2.141 173.684 175.800 0.041 0.000 1.285 177 F CA -2.290 55.733 58.000 0.038 0.000 1.199 177 F CB 1.006 40.037 39.000 0.051 0.000 1.558 177 F HN -0.072 nan 8.300 nan 0.000 0.583 178 P HA -0.248 nan 4.420 nan 0.000 0.215 178 P C 1.295 178.661 177.300 0.109 0.000 1.163 178 P CA 2.191 65.345 63.100 0.090 0.000 0.894 178 P CB 0.064 31.791 31.700 0.046 0.000 0.791 179 N N -0.723 118.038 118.700 0.103 0.000 2.272 179 N HA -0.132 4.613 4.740 0.009 0.000 0.185 179 N C 1.689 177.261 175.510 0.103 0.000 1.014 179 N CA 0.762 53.850 53.050 0.063 0.000 0.870 179 N CB -0.947 37.549 38.487 0.016 0.000 0.975 179 N HN 0.135 nan 8.380 nan 0.000 0.433 180 L N 0.359 121.680 121.223 0.164 0.000 2.109 180 L HA -0.010 4.335 4.340 0.009 0.000 0.207 180 L C 2.372 179.404 176.870 0.270 0.000 1.086 180 L CA 1.011 55.978 54.840 0.212 0.000 0.760 180 L CB -0.257 41.909 42.059 0.179 0.000 0.910 180 L HN 0.213 nan 8.230 nan 0.000 0.437 181 K N -0.146 120.380 120.400 0.211 0.000 2.097 181 K HA -0.154 4.172 4.320 0.009 0.000 0.205 181 K C 1.600 178.292 176.600 0.153 0.000 1.050 181 K CA 1.180 57.576 56.287 0.182 0.000 0.938 181 K CB -0.143 32.441 32.500 0.140 0.000 0.718 181 K HN 0.270 nan 8.250 nan 0.000 0.442 182 D N 0.559 121.031 120.400 0.121 0.000 2.178 182 D HA -0.160 4.485 4.640 0.009 0.000 0.201 182 D C 1.657 177.999 176.300 0.069 0.000 0.980 182 D CA 0.912 54.951 54.000 0.064 0.000 0.842 182 D CB -0.122 40.690 40.800 0.021 0.000 0.948 182 D HN 0.108 nan 8.370 nan 0.000 0.472 183 F N 1.645 121.592 119.950 -0.005 0.000 2.113 183 F HA -0.106 4.426 4.527 0.009 0.000 0.297 183 F C 2.205 178.094 175.800 0.149 0.000 1.103 183 F CA 1.038 59.044 58.000 0.010 0.000 1.248 183 F CB -0.285 38.759 39.000 0.074 0.000 0.999 183 F HN -0.168 nan 8.300 nan 0.000 0.475 184 I N -0.383 120.315 120.570 0.214 0.000 2.264 184 I HA -0.331 3.844 4.170 0.009 0.000 0.248 184 I C 2.458 178.637 176.117 0.104 0.000 1.111 184 I CA 1.360 62.783 61.300 0.205 0.000 1.382 184 I CB -0.889 37.299 38.000 0.313 0.000 1.060 184 I HN 0.170 nan 8.210 nan 0.000 0.418 185 S N 0.491 116.230 115.700 0.064 0.000 2.354 185 S HA -0.197 4.279 4.470 0.009 0.000 0.219 185 S C 2.077 176.658 174.600 -0.031 0.000 1.035 185 S CA 1.261 59.475 58.200 0.023 0.000 1.037 185 S CB -0.333 62.877 63.200 0.016 0.000 0.956 185 S HN 0.336 nan 8.310 nan 0.000 0.428 186 R N -0.422 120.027 120.500 -0.086 0.000 2.133 186 R HA -0.189 4.157 4.340 0.009 0.000 0.245 186 R C 2.161 178.450 176.300 -0.019 0.000 1.137 186 R CA 2.086 58.124 56.100 -0.102 0.000 0.947 186 R CB -0.583 29.520 30.300 -0.328 0.000 0.865 186 R HN 0.435 nan 8.270 nan 0.000 0.437 187 F N 1.535 121.322 119.950 -0.273 0.000 2.084 187 F HA -0.147 4.388 4.527 0.013 0.000 0.296 187 F C 1.997 177.594 175.800 -0.339 0.000 1.111 187 F CA 1.623 59.410 58.000 -0.354 0.000 1.224 187 F CB -0.066 38.501 39.000 -0.722 0.000 0.991 187 F HN 0.002 nan 8.300 nan 0.000 0.471 188 E N -0.447 119.652 120.200 -0.169 0.000 2.338 188 E HA -0.086 4.270 4.350 0.009 0.000 0.197 188 E C 2.271 178.772 176.600 -0.165 0.000 1.007 188 E CA 0.650 56.942 56.400 -0.181 0.000 0.849 188 E CB -0.462 29.245 29.700 0.013 0.000 0.774 188 E HN 0.570 nan 8.360 nan 0.000 0.506 189 G N 0.746 109.474 108.800 -0.120 0.000 2.650 189 G HA2 -0.054 3.912 3.960 0.009 0.000 0.214 189 G HA3 -0.054 3.912 3.960 0.009 0.000 0.214 189 G C 0.636 175.484 174.900 -0.087 0.000 1.136 189 G CA -0.184 44.869 45.100 -0.078 0.000 0.789 189 G HN 0.046 nan 8.290 nan 0.000 0.536 190 L N 0.857 121.987 121.223 -0.155 0.000 2.490 190 L HA 0.082 4.427 4.340 0.009 0.000 0.274 190 L C 1.778 178.582 176.870 -0.110 0.000 1.201 190 L CA -0.247 54.522 54.840 -0.119 0.000 0.869 190 L CB 1.041 42.972 42.059 -0.213 0.000 1.123 190 L HN 0.277 nan 8.230 nan 0.000 0.484 191 E N 3.048 123.214 120.200 -0.057 0.000 2.023 191 E HA -0.228 4.128 4.350 0.009 0.000 0.196 191 E C 1.566 178.127 176.600 -0.066 0.000 1.003 191 E CA 1.502 57.866 56.400 -0.059 0.000 0.809 191 E CB 0.233 29.903 29.700 -0.050 0.000 0.755 191 E HN 0.509 nan 8.360 nan 0.000 0.449 192 K N 0.262 120.621 120.400 -0.068 0.000 2.209 192 K HA -0.128 4.197 4.320 0.009 0.000 0.204 192 K C 2.175 178.758 176.600 -0.027 0.000 1.048 192 K CA 0.618 56.873 56.287 -0.053 0.000 0.940 192 K CB -0.129 32.312 32.500 -0.098 0.000 0.729 192 K HN 0.310 nan 8.250 nan 0.000 0.451 193 I N 0.760 121.274 120.570 -0.094 0.000 2.163 193 I HA -0.209 3.966 4.170 0.009 0.000 0.240 193 I C 2.606 178.650 176.117 -0.121 0.000 1.081 193 I CA 1.089 62.288 61.300 -0.169 0.000 1.353 193 I CB -1.372 36.314 38.000 -0.524 0.000 1.054 193 I HN 0.114 nan 8.210 nan 0.000 0.407 194 S N 0.796 116.409 115.700 -0.144 0.000 2.351 194 S HA -0.216 4.259 4.470 0.009 0.000 0.220 194 S C 2.294 176.830 174.600 -0.107 0.000 1.035 194 S CA 1.935 60.057 58.200 -0.130 0.000 1.031 194 S CB -0.362 62.778 63.200 -0.099 0.000 0.928 194 S HN 0.471 nan 8.310 nan 0.000 0.433 195 A N 0.365 123.150 122.820 -0.058 0.000 1.903 195 A HA -0.184 4.141 4.320 0.009 0.000 0.219 195 A C 2.108 179.684 177.584 -0.013 0.000 1.191 195 A CA 2.210 54.229 52.037 -0.030 0.000 0.638 195 A CB -1.464 17.533 19.000 -0.006 0.000 0.823 195 A HN 0.830 nan 8.150 nan 0.000 0.451 196 Y N -0.110 120.123 120.300 -0.113 0.000 2.181 196 Y HA -0.161 4.394 4.550 0.009 0.000 0.288 196 Y C 2.303 178.078 175.900 -0.209 0.000 1.146 196 Y CA 2.045 60.094 58.100 -0.085 0.000 1.164 196 Y CB -0.377 38.063 38.460 -0.033 0.000 0.982 196 Y HN 0.293 nan 8.280 nan 0.000 0.515 197 M N -0.092 119.194 119.600 -0.523 0.000 2.279 197 M HA -0.225 4.260 4.480 0.009 0.000 0.264 197 M C 1.801 177.710 176.300 -0.652 0.000 1.062 197 M CA 1.823 56.414 55.300 -1.182 0.000 1.099 197 M CB -0.163 31.882 32.600 -0.925 0.000 1.394 197 M HN 0.145 nan 8.290 nan 0.000 0.426 198 K N -0.113 120.098 120.400 -0.316 0.000 2.365 198 K HA 0.024 4.349 4.320 0.009 0.000 0.197 198 K C 1.020 177.559 176.600 -0.102 0.000 1.042 198 K CA 0.286 56.480 56.287 -0.154 0.000 0.987 198 K CB 0.072 32.515 32.500 -0.095 0.000 0.779 198 K HN 0.326 nan 8.250 nan 0.000 0.484 199 S N 0.269 115.892 115.700 -0.130 0.000 2.596 199 S HA -0.009 4.466 4.470 0.009 0.000 0.260 199 S C 1.165 175.745 174.600 -0.033 0.000 1.336 199 S CA -0.148 58.015 58.200 -0.062 0.000 0.993 199 S CB 1.365 64.546 63.200 -0.030 0.000 0.923 199 S HN 0.208 nan 8.310 nan 0.000 0.567 200 S N 0.409 116.110 115.700 0.002 0.000 2.603 200 S HA 0.119 4.594 4.470 0.009 0.000 0.220 200 S C 1.413 176.035 174.600 0.036 0.000 0.967 200 S CA -0.326 57.887 58.200 0.022 0.000 0.920 200 S CB -0.376 62.836 63.200 0.020 0.000 0.773 200 S HN 0.743 nan 8.310 nan 0.000 0.529 201 R N -0.294 120.225 120.500 0.031 0.000 2.200 201 R HA 0.236 4.581 4.340 0.009 0.000 0.208 201 R C 0.040 176.374 176.300 0.057 0.000 1.033 201 R CA -0.009 56.146 56.100 0.092 0.000 1.000 201 R CB -0.203 30.236 30.300 0.233 0.000 0.906 201 R HN 0.434 nan 8.270 nan 0.000 0.462 202 F N 1.780 121.517 119.950 -0.356 0.000 2.623 202 F HA -0.015 4.517 4.527 0.008 0.000 0.383 202 F C 0.113 175.879 175.800 -0.057 0.000 1.077 202 F CA -0.293 57.483 58.000 -0.375 0.000 1.268 202 F CB 0.441 39.233 39.000 -0.347 0.000 1.053 202 F HN -0.148 nan 8.300 nan 0.000 0.571 203 L N 9.735 130.774 121.223 -0.306 0.000 2.470 203 L HA 0.467 4.812 4.340 0.009 0.000 0.256 203 L C -2.359 174.312 176.870 -0.332 0.000 1.357 203 L CA -1.402 53.308 54.840 -0.217 0.000 0.902 203 L CB 0.974 43.043 42.059 0.017 0.000 1.121 203 L HN 0.322 nan 8.230 nan 0.000 0.507 204 P HA 0.110 nan 4.420 nan 0.000 0.245 204 P C -0.721 176.368 177.300 -0.351 0.000 1.206 204 P CA 0.415 63.200 63.100 -0.525 0.000 0.781 204 P CB 0.190 31.572 31.700 -0.530 0.000 0.994 205 R N -2.371 117.970 120.500 -0.264 0.000 2.664 205 R HA 0.487 4.832 4.340 0.009 0.000 0.266 205 R C -3.376 172.827 176.300 -0.160 0.000 1.046 205 R CA -2.153 53.808 56.100 -0.231 0.000 0.885 205 R CB -0.616 29.542 30.300 -0.237 0.000 1.254 205 R HN -0.312 nan 8.270 nan 0.000 0.465 206 P HA -0.019 nan 4.420 nan 0.000 0.266 206 P C 0.858 178.008 177.300 -0.250 0.000 1.193 206 P CA -0.386 62.589 63.100 -0.209 0.000 0.770 206 P CB 0.666 32.273 31.700 -0.155 0.000 0.836 207 V N 1.301 120.981 119.914 -0.391 0.000 2.323 207 V HA -0.110 4.015 4.120 0.009 0.000 0.244 207 V C 0.847 176.582 176.094 -0.598 0.000 1.041 207 V CA 1.744 63.704 62.300 -0.567 0.000 1.025 207 V CB -0.753 30.591 31.823 -0.798 0.000 0.656 207 V HN 0.386 nan 8.190 nan 0.000 0.451 208 F N -0.753 119.128 119.950 -0.115 0.000 2.631 208 F HA 0.582 5.110 4.527 0.002 0.000 0.350 208 F C 0.824 176.531 175.800 -0.155 0.000 1.080 208 F CA -0.833 57.111 58.000 -0.092 0.000 1.026 208 F CB 0.867 39.676 39.000 -0.318 0.000 1.347 208 F HN -0.058 nan 8.300 nan 0.000 0.501 209 S N 0.197 115.968 115.700 0.118 0.000 2.617 209 S HA 0.160 4.635 4.470 0.009 0.000 0.255 209 S C 0.925 175.402 174.600 -0.205 0.000 1.318 209 S CA -0.342 57.794 58.200 -0.106 0.000 0.978 209 S CB 0.560 63.640 63.200 -0.200 0.000 0.961 209 S HN 0.655 nan 8.310 nan 0.000 0.582 210 K N 0.070 120.313 120.400 -0.262 0.000 2.211 210 K HA 0.012 4.337 4.320 0.009 0.000 0.203 210 K C 2.030 178.386 176.600 -0.407 0.000 1.050 210 K CA 1.474 57.628 56.287 -0.222 0.000 0.945 210 K CB -0.417 32.071 32.500 -0.019 0.000 0.732 210 K HN 0.605 nan 8.250 nan 0.000 0.451 211 M N 0.912 120.078 119.600 -0.723 0.000 2.530 211 M HA -0.107 4.378 4.480 0.009 0.000 0.261 211 M C 0.751 176.862 176.300 -0.316 0.000 1.067 211 M CA 0.451 55.313 55.300 -0.729 0.000 1.071 211 M CB -0.266 32.048 32.600 -0.476 0.000 1.405 211 M HN 0.067 nan 8.290 nan 0.000 0.478 212 A N -0.182 122.395 122.820 -0.405 0.000 2.332 212 A HA 0.290 4.615 4.320 0.009 0.000 0.258 212 A C 1.132 178.549 177.584 -0.278 0.000 1.087 212 A CA -0.550 51.181 52.037 -0.508 0.000 0.802 212 A CB 0.587 19.198 19.000 -0.648 0.000 1.042 212 A HN 0.066 nan 8.150 nan 0.000 0.489 213 V N -0.556 119.197 119.914 -0.268 0.000 2.825 213 V HA 0.053 4.178 4.120 0.009 0.000 0.246 213 V C 0.305 176.213 176.094 -0.310 0.000 1.068 213 V CA 1.003 63.165 62.300 -0.229 0.000 1.088 213 V CB -0.399 31.314 31.823 -0.184 0.000 0.733 213 V HN 0.794 nan 8.190 nan 0.000 0.468 214 W N -0.779 120.175 121.300 -0.577 0.000 2.819 214 W HA 0.573 5.236 4.660 0.005 0.000 0.337 214 W C 0.841 177.248 176.519 -0.187 0.000 1.077 214 W CA 0.011 57.066 57.345 -0.482 0.000 1.226 214 W CB 1.665 30.673 29.460 -0.753 0.000 1.419 214 W HN 0.186 nan 8.180 nan 0.000 0.502 215 G N 3.461 111.636 108.800 -1.041 0.000 2.203 215 G HA2 -0.467 3.498 3.960 0.009 0.000 0.263 215 G HA3 -0.467 3.498 3.960 0.009 0.000 0.263 215 G C 0.594 175.236 174.900 -0.430 0.000 1.012 215 G CA 0.922 45.446 45.100 -0.960 0.000 0.749 215 G HN 0.922 nan 8.290 nan 0.000 0.512 216 N N -1.489 117.007 118.700 -0.340 0.000 2.422 216 N HA 0.141 4.886 4.740 0.009 0.000 0.181 216 N C 1.193 176.570 175.510 -0.222 0.000 1.080 216 N CA 0.317 53.221 53.050 -0.242 0.000 0.893 216 N CB 0.297 38.649 38.487 -0.224 0.000 0.973 216 N HN 0.289 nan 8.380 nan 0.000 0.456 217 K N 0.000 120.232 120.400 -0.280 0.000 2.780 217 K HA 0.000 4.325 4.320 0.009 0.000 0.191 217 K CA 0.000 56.152 56.287 -0.225 0.000 0.838 217 K CB 0.000 32.364 32.500 -0.226 0.000 1.064 217 K HN 0.000 nan 8.250 nan 0.000 0.543