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 2pfc_1_A DATA FIRST_RESID 20 DATA SEQUENCE PIAEELLARV LEPYSCKGCR YLIDAQYSAT EDSVLAYGNF TIGESAYIRS DATA SEQUENCE TGHFNAVELI LCFNQLAYSA FAPAVLNEEI RVLRGWSIDD YCQHQLSSML DATA SEQUENCE IRKASSRFRK PLNPQKFSAR LLcRDLQVIX XXWRYLKVPc VIEFWDXNGG DATA SEQUENCE AASGEIELAA LNIP 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 20 P HA 0.000 nan 4.420 nan 0.000 0.216 20 P C 0.000 177.368 177.300 0.113 0.000 1.155 20 P CA 0.000 63.144 63.100 0.074 0.000 0.800 20 P CB 0.000 31.716 31.700 0.027 0.000 0.726 21 I N 1.116 121.739 120.570 0.088 0.000 2.359 21 I HA 0.609 4.779 4.170 0.000 0.000 0.294 21 I C 0.762 176.885 176.117 0.011 0.000 0.987 21 I CA -1.055 60.273 61.300 0.047 0.000 1.225 21 I CB 1.742 39.740 38.000 -0.003 0.000 1.366 21 I HN 0.553 nan 8.210 nan 0.000 0.466 22 A N 4.873 127.696 122.820 0.004 0.000 2.492 22 A HA 0.119 4.439 4.320 0.000 0.000 0.254 22 A C 0.310 177.887 177.584 -0.011 0.000 1.091 22 A CA -0.094 51.942 52.037 -0.002 0.000 0.768 22 A CB 0.072 19.071 19.000 -0.002 0.000 1.028 22 A HN 0.757 nan 8.150 nan 0.000 0.498 23 E N 1.959 122.151 120.200 -0.013 0.000 2.438 23 E HA 0.158 4.508 4.350 0.000 0.000 0.261 23 E C 0.694 177.287 176.600 -0.013 0.000 1.103 23 E CA 1.425 57.815 56.400 -0.016 0.000 0.959 23 E CB 0.053 29.744 29.700 -0.015 0.000 0.958 23 E HN 0.816 nan 8.360 nan 0.000 0.447 24 E N -0.069 120.123 120.200 -0.012 0.000 4.646 24 E HA -0.298 4.053 4.350 0.000 0.000 0.164 24 E C 1.307 177.900 176.600 -0.012 0.000 0.971 24 E CA 1.182 57.576 56.400 -0.011 0.000 2.508 24 E CB -1.404 28.290 29.700 -0.010 0.000 1.645 24 E HN 0.460 nan 8.360 nan 0.000 0.567 25 L N 0.466 121.681 121.223 -0.014 0.000 2.049 25 L HA -0.073 4.267 4.340 0.000 0.000 0.203 25 L C 2.114 178.979 176.870 -0.008 0.000 1.074 25 L CA 1.264 56.095 54.840 -0.016 0.000 0.749 25 L CB -0.160 41.881 42.059 -0.030 0.000 0.907 25 L HN 0.176 nan 8.230 nan 0.000 0.439 26 L N 0.443 121.659 121.223 -0.011 0.000 2.010 26 L HA -0.275 4.065 4.340 0.000 0.000 0.219 26 L C 2.835 179.707 176.870 0.003 0.000 1.077 26 L CA 2.376 57.213 54.840 -0.004 0.000 0.773 26 L CB -1.629 40.419 42.059 -0.019 0.000 0.892 26 L HN 0.302 nan 8.230 nan 0.000 0.436 27 A N -1.193 121.624 122.820 -0.005 0.000 1.929 27 A HA -0.197 4.123 4.320 0.000 0.000 0.216 27 A C 2.519 180.098 177.584 -0.009 0.000 1.176 27 A CA 1.453 53.487 52.037 -0.005 0.000 0.628 27 A CB -0.500 18.495 19.000 -0.008 0.000 0.816 27 A HN 0.417 nan 8.150 nan 0.000 0.444 28 R N -0.332 120.160 120.500 -0.013 0.000 2.075 28 R HA -0.070 4.270 4.340 0.000 0.000 0.232 28 R C 1.728 178.008 176.300 -0.035 0.000 1.126 28 R CA 1.770 57.855 56.100 -0.025 0.000 0.963 28 R CB -0.337 29.950 30.300 -0.021 0.000 0.858 28 R HN 0.270 nan 8.270 nan 0.000 0.435 29 V N 1.113 121.021 119.914 -0.009 0.000 2.548 29 V HA -0.128 3.992 4.120 0.000 0.000 0.249 29 V C 1.883 177.952 176.094 -0.042 0.000 1.055 29 V CA 1.278 63.573 62.300 -0.008 0.000 1.065 29 V CB -0.063 31.810 31.823 0.084 0.000 0.681 29 V HN 0.337 nan 8.190 nan 0.000 0.462 30 L N 0.149 121.385 121.223 0.022 0.000 2.700 30 L HA 0.156 4.496 4.340 0.000 0.000 0.234 30 L C 2.221 179.137 176.870 0.076 0.000 1.156 30 L CA 0.143 55.052 54.840 0.114 0.000 0.946 30 L CB -0.233 41.897 42.059 0.119 0.000 1.216 30 L HN 0.324 nan 8.230 nan 0.000 0.493 31 E N 2.081 122.268 120.200 -0.021 0.000 2.118 31 E HA -0.202 4.148 4.350 0.000 0.000 0.195 31 E C -0.709 175.836 176.600 -0.092 0.000 0.992 31 E CA 1.380 57.752 56.400 -0.047 0.000 0.804 31 E CB -0.699 28.961 29.700 -0.067 0.000 0.741 31 E HN 0.308 nan 8.360 nan 0.000 0.458 32 P HA -0.140 nan 4.420 nan 0.000 0.217 32 P C 0.624 177.730 177.300 -0.325 0.000 1.148 32 P CA 1.381 64.289 63.100 -0.320 0.000 0.828 32 P CB -0.245 31.149 31.700 -0.511 0.000 0.783 33 Y N -1.865 118.377 120.300 -0.096 0.000 2.389 33 Y HA 0.052 4.603 4.550 0.000 0.000 0.292 33 Y C 2.577 178.421 175.900 -0.095 0.000 1.117 33 Y CA 0.620 58.659 58.100 -0.101 0.000 1.195 33 Y CB -0.893 37.483 38.460 -0.139 0.000 1.076 33 Y HN -0.161 nan 8.280 nan 0.000 0.548 34 S N 0.028 115.776 115.700 0.079 0.000 2.370 34 S HA -0.232 4.238 4.470 0.000 0.000 0.226 34 S C 1.926 176.534 174.600 0.013 0.000 1.033 34 S CA 1.553 59.772 58.200 0.031 0.000 1.011 34 S CB -0.827 62.384 63.200 0.019 0.000 0.852 34 S HN 0.735 nan 8.310 nan 0.000 0.457 35 C N 0.995 120.290 119.300 -0.009 0.000 2.514 35 C HA 0.295 4.755 4.460 0.000 0.000 0.289 35 C C 1.309 176.295 174.990 -0.007 0.000 1.458 35 C CA -0.231 58.777 59.018 -0.016 0.000 1.669 35 C CB -1.164 26.553 27.740 -0.039 0.000 1.613 35 C HN 0.226 nan 8.230 nan 0.000 0.594 36 K N -0.232 120.174 120.400 0.010 0.000 2.517 36 K HA 0.232 4.552 4.320 0.000 0.000 0.210 36 K C 1.413 178.041 176.600 0.048 0.000 1.166 36 K CA 0.750 57.053 56.287 0.025 0.000 1.030 36 K CB 0.688 33.204 32.500 0.027 0.000 0.974 36 K HN 0.583 nan 8.250 nan 0.000 0.585 37 G N 1.483 110.310 108.800 0.046 0.000 2.153 37 G HA2 -0.285 3.675 3.960 0.000 0.000 0.252 37 G HA3 -0.285 3.675 3.960 0.000 0.000 0.252 37 G C 0.618 175.570 174.900 0.087 0.000 0.994 37 G CA 0.597 45.737 45.100 0.067 0.000 0.698 37 G HN 0.333 nan 8.290 nan 0.000 0.521 38 C N 0.236 119.543 119.300 0.012 0.000 2.881 38 C HA 0.447 4.907 4.460 0.000 0.000 0.290 38 C C 1.205 175.813 174.990 -0.637 0.000 1.362 38 C CA -0.731 58.162 59.018 -0.209 0.000 1.757 38 C CB -0.902 26.803 27.740 -0.059 0.000 2.265 38 C HN 0.581 nan 8.230 nan 0.000 0.600 39 R N 0.782 121.131 120.500 -0.252 0.000 2.370 39 R HA 0.154 4.494 4.340 0.000 0.000 0.309 39 R C -0.075 176.161 176.300 -0.107 0.000 1.059 39 R CA 0.479 56.446 56.100 -0.221 0.000 0.981 39 R CB 0.295 30.575 30.300 -0.034 0.000 0.972 39 R HN 0.421 nan 8.270 nan 0.000 0.437 40 Y N 3.442 123.794 120.300 0.086 0.000 2.467 40 Y HA 0.144 4.694 4.550 0.000 0.000 0.259 40 Y C 0.171 176.158 175.900 0.144 0.000 1.084 40 Y CA -0.662 57.538 58.100 0.168 0.000 1.275 40 Y CB 0.055 38.688 38.460 0.287 0.000 1.208 40 Y HN 0.405 nan 8.280 nan 0.000 0.511 41 L N 1.357 122.673 121.223 0.155 0.000 2.433 41 L HA 0.193 4.533 4.340 0.000 0.000 0.275 41 L C 0.709 177.457 176.870 -0.203 0.000 1.128 41 L CA 0.398 55.084 54.840 -0.257 0.000 0.875 41 L CB 0.161 42.070 42.059 -0.250 0.000 1.171 41 L HN 0.160 nan 8.230 nan 0.000 0.463 42 I N 2.717 123.117 120.570 -0.283 0.000 2.296 42 I HA 0.026 4.196 4.170 0.000 0.000 0.242 42 I C -0.032 175.989 176.117 -0.160 0.000 1.087 42 I CA 0.906 62.108 61.300 -0.164 0.000 1.393 42 I CB 0.038 37.952 38.000 -0.144 0.000 1.093 42 I HN 0.851 nan 8.210 nan 0.000 0.421 43 D N -0.608 119.658 120.400 -0.222 0.000 2.654 43 D HA 0.670 5.310 4.640 0.000 0.000 0.231 43 D C -0.978 175.212 176.300 -0.184 0.000 1.239 43 D CA -0.695 53.213 54.000 -0.153 0.000 0.790 43 D CB 1.618 42.357 40.800 -0.102 0.000 1.480 43 D HN 0.106 nan 8.370 nan 0.000 0.442 44 A N 0.735 123.494 122.820 -0.102 0.000 2.556 44 A HA 0.799 5.119 4.320 0.000 0.000 0.294 44 A C -1.465 176.139 177.584 0.032 0.000 1.091 44 A CA -0.851 51.154 52.037 -0.054 0.000 0.704 44 A CB 1.890 20.855 19.000 -0.058 0.000 1.300 44 A HN 0.533 nan 8.150 nan 0.000 0.406 45 Q N -0.459 119.406 119.800 0.109 0.000 2.389 45 Q HA 0.652 4.992 4.340 0.000 0.000 0.277 45 Q C -1.290 174.864 176.000 0.257 0.000 1.082 45 Q CA -0.565 55.332 55.803 0.157 0.000 0.810 45 Q CB 2.351 31.143 28.738 0.089 0.000 1.374 45 Q HN 0.893 nan 8.270 nan 0.000 0.422 46 Y N -1.572 118.752 120.300 0.040 0.000 2.609 46 Y HA 0.901 5.452 4.550 0.000 0.000 0.342 46 Y C -1.168 174.741 175.900 0.015 0.000 1.058 46 Y CA -1.209 56.905 58.100 0.023 0.000 1.055 46 Y CB 1.985 40.423 38.460 -0.036 0.000 1.292 46 Y HN 0.592 nan 8.280 nan 0.000 0.476 47 S N 1.587 117.078 115.700 -0.347 0.000 2.541 47 S HA 0.927 5.397 4.470 0.000 0.000 0.280 47 S C -1.501 172.960 174.600 -0.231 0.000 1.112 47 S CA 0.025 57.943 58.200 -0.470 0.000 0.925 47 S CB 1.001 64.085 63.200 -0.192 0.000 1.067 47 S HN 1.465 nan 8.310 nan 0.000 0.479 48 A N 2.233 124.931 122.820 -0.204 0.000 2.469 48 A HA 0.943 5.263 4.320 0.000 0.000 0.299 48 A C 0.018 177.580 177.584 -0.036 0.000 1.098 48 A CA -0.390 51.627 52.037 -0.033 0.000 0.737 48 A CB 1.538 20.613 19.000 0.125 0.000 1.312 48 A HN 1.186 nan 8.150 nan 0.000 0.414 49 T N -2.219 112.325 114.554 -0.017 0.000 2.645 49 T HA 0.499 4.849 4.350 0.000 0.000 0.273 49 T C 0.675 175.381 174.700 0.010 0.000 0.960 49 T CA 0.137 62.233 62.100 -0.006 0.000 1.051 49 T CB 0.896 69.760 68.868 -0.006 0.000 1.366 49 T HN 0.460 nan 8.240 nan 0.000 0.536 50 E N 0.537 120.745 120.200 0.014 0.000 2.265 50 E HA -0.049 4.301 4.350 0.000 0.000 0.196 50 E C 0.038 176.657 176.600 0.032 0.000 0.996 50 E CA 1.662 58.075 56.400 0.022 0.000 0.832 50 E CB -0.063 29.646 29.700 0.016 0.000 0.756 50 E HN 0.780 nan 8.360 nan 0.000 0.491 51 D N -2.393 118.026 120.400 0.032 0.000 2.672 51 D HA 0.213 4.853 4.640 0.000 0.000 0.287 51 D C -0.602 175.732 176.300 0.057 0.000 1.559 51 D CA -0.339 53.691 54.000 0.049 0.000 0.796 51 D CB 0.701 41.525 40.800 0.039 0.000 1.181 51 D HN -0.167 nan 8.370 nan 0.000 0.458 52 S N -0.341 115.378 115.700 0.032 0.000 2.541 52 S HA 0.705 5.176 4.470 0.000 0.000 0.271 52 S C -1.213 173.360 174.600 -0.046 0.000 1.133 52 S CA -0.646 57.563 58.200 0.016 0.000 0.876 52 S CB 2.121 65.327 63.200 0.011 0.000 1.105 52 S HN 0.039 nan 8.310 nan 0.000 0.470 53 V N 2.887 122.751 119.914 -0.083 0.000 2.823 53 V HA 0.732 4.852 4.120 0.000 0.000 0.312 53 V C -1.172 174.887 176.094 -0.059 0.000 1.072 53 V CA -0.750 61.459 62.300 -0.150 0.000 0.937 53 V CB 1.857 33.384 31.823 -0.492 0.000 1.013 53 V HN 0.724 nan 8.190 nan 0.000 0.430 54 L N 3.253 124.459 121.223 -0.028 0.000 2.438 54 L HA 0.986 5.326 4.340 0.000 0.000 0.270 54 L C -0.435 176.438 176.870 0.005 0.000 0.972 54 L CA 0.027 54.850 54.840 -0.028 0.000 0.831 54 L CB 1.609 43.657 42.059 -0.018 0.000 1.273 54 L HN 0.914 nan 8.230 nan 0.000 0.405 55 A N 3.385 126.168 122.820 -0.062 0.000 2.566 55 A HA 0.864 5.184 4.320 0.000 0.000 0.292 55 A C -2.098 175.384 177.584 -0.170 0.000 1.112 55 A CA -0.439 51.605 52.037 0.012 0.000 0.707 55 A CB 1.313 20.349 19.000 0.059 0.000 1.302 55 A HN 0.601 nan 8.150 nan 0.000 0.409 56 Y N -0.732 119.590 120.300 0.037 0.000 2.457 56 Y HA 0.631 5.181 4.550 0.000 0.000 0.343 56 Y C 0.645 176.505 175.900 -0.067 0.000 0.994 56 Y CA -0.077 58.032 58.100 0.015 0.000 1.031 56 Y CB 2.900 41.384 38.460 0.040 0.000 1.246 56 Y HN 1.039 nan 8.280 nan 0.000 0.449 57 G N 1.607 110.401 108.800 -0.010 0.000 2.619 57 G HA2 0.584 4.544 3.960 0.000 0.000 0.296 57 G HA3 0.584 4.544 3.960 0.000 0.000 0.296 57 G C -1.696 172.932 174.900 -0.453 0.000 1.334 57 G CA -1.130 43.776 45.100 -0.323 0.000 0.934 57 G HN 0.639 nan 8.290 nan 0.000 0.476 58 N N -0.727 117.624 118.700 -0.582 0.000 2.361 58 N HA 0.736 5.476 4.740 0.000 0.000 0.302 58 N C -1.521 173.556 175.510 -0.721 0.000 1.074 58 N CA -0.441 52.323 53.050 -0.477 0.000 0.850 58 N CB 2.132 40.471 38.487 -0.247 0.000 1.228 58 N HN 0.342 nan 8.380 nan 0.000 0.491 59 F N -0.301 119.361 119.950 -0.480 0.000 2.588 59 F HA 0.601 5.128 4.527 0.000 0.000 0.310 59 F C 0.166 175.658 175.800 -0.513 0.000 1.082 59 F CA -0.703 56.924 58.000 -0.620 0.000 0.929 59 F CB 2.618 40.806 39.000 -1.353 0.000 1.254 59 F HN 0.188 nan 8.300 nan 0.000 0.455 60 T N 3.368 117.945 114.554 0.038 0.000 2.993 60 T HA 0.701 5.051 4.350 0.000 0.000 0.312 60 T C -1.405 173.414 174.700 0.200 0.000 1.115 60 T CA -0.398 61.788 62.100 0.142 0.000 1.027 60 T CB 0.858 69.784 68.868 0.097 0.000 1.116 60 T HN 0.461 nan 8.240 nan 0.000 0.464 61 I N 4.051 124.722 120.570 0.168 0.000 2.411 61 I HA 0.373 4.543 4.170 0.000 0.000 0.284 61 I C 1.486 177.613 176.117 0.018 0.000 1.012 61 I CA -0.830 60.441 61.300 -0.047 0.000 1.119 61 I CB 1.803 39.661 38.000 -0.236 0.000 1.261 61 I HN 0.858 nan 8.210 nan 0.000 0.448 62 G N 4.456 113.291 108.800 0.058 0.000 2.448 62 G HA2 -0.010 3.950 3.960 0.000 0.000 0.218 62 G HA3 -0.010 3.950 3.960 0.000 0.000 0.218 62 G C 0.391 175.305 174.900 0.024 0.000 1.135 62 G CA 0.539 45.674 45.100 0.059 0.000 0.784 62 G HN 0.673 nan 8.290 nan 0.000 0.543 63 E N -1.857 118.344 120.200 0.001 0.000 2.369 63 E HA 0.217 4.567 4.350 0.000 0.000 0.279 63 E C -1.545 175.029 176.600 -0.044 0.000 1.179 63 E CA -0.603 55.779 56.400 -0.031 0.000 0.919 63 E CB 0.018 29.714 29.700 -0.008 0.000 1.253 63 E HN 0.010 nan 8.360 nan 0.000 0.421 64 S N 1.011 116.641 115.700 -0.116 0.000 2.537 64 S HA 0.432 4.902 4.470 0.000 0.000 0.275 64 S C 0.705 175.242 174.600 -0.104 0.000 1.272 64 S CA 0.231 58.327 58.200 -0.173 0.000 1.050 64 S CB 1.470 64.399 63.200 -0.452 0.000 0.961 64 S HN 0.572 nan 8.310 nan 0.000 0.496 65 A N 2.653 125.503 122.820 0.050 0.000 2.014 65 A HA -0.039 4.281 4.320 0.000 0.000 0.218 65 A C 1.384 179.015 177.584 0.079 0.000 1.163 65 A CA 1.176 53.279 52.037 0.111 0.000 0.652 65 A CB -0.539 18.594 19.000 0.222 0.000 0.808 65 A HN 0.981 nan 8.150 nan 0.000 0.449 66 Y N -3.386 116.923 120.300 0.015 0.000 2.445 66 Y HA 0.731 5.281 4.550 0.000 0.000 0.247 66 Y C 0.125 176.014 175.900 -0.018 0.000 1.129 66 Y CA -0.969 57.131 58.100 -0.000 0.000 1.251 66 Y CB 0.163 38.621 38.460 -0.002 0.000 1.176 66 Y HN 0.096 nan 8.280 nan 0.000 0.522 67 I N 1.230 121.470 120.570 -0.550 0.000 2.841 67 I HA 0.276 4.446 4.170 0.000 0.000 0.298 67 I C 0.632 176.568 176.117 -0.301 0.000 1.304 67 I CA -1.114 59.950 61.300 -0.394 0.000 1.019 67 I CB 1.390 39.072 38.000 -0.530 0.000 1.282 67 I HN 0.048 nan 8.210 nan 0.000 0.432 68 R N 3.003 123.398 120.500 -0.176 0.000 2.196 68 R HA -0.100 4.240 4.340 0.000 0.000 0.227 68 R C 0.326 176.527 176.300 -0.166 0.000 1.108 68 R CA 1.391 57.410 56.100 -0.136 0.000 0.884 68 R CB -0.771 29.476 30.300 -0.088 0.000 0.839 68 R HN 0.546 nan 8.270 nan 0.000 0.431 69 S N -1.030 114.568 115.700 -0.169 0.000 2.484 69 S HA 0.053 4.523 4.470 0.000 0.000 0.330 69 S C 0.099 174.607 174.600 -0.154 0.000 0.882 69 S CA 0.059 58.158 58.200 -0.167 0.000 0.851 69 S CB 1.024 64.157 63.200 -0.112 0.000 1.146 69 S HN 0.518 nan 8.310 nan 0.000 0.466 70 T N 0.960 115.371 114.554 -0.238 0.000 3.065 70 T HA 0.367 4.717 4.350 0.000 0.000 0.252 70 T C 1.591 176.202 174.700 -0.147 0.000 1.099 70 T CA 1.076 63.012 62.100 -0.272 0.000 1.063 70 T CB -0.203 68.274 68.868 -0.652 0.000 0.948 70 T HN 2.108 nan 8.240 nan 0.000 0.506 71 G N 2.666 111.389 108.800 -0.129 0.000 2.198 71 G HA2 -0.223 3.737 3.960 0.000 0.000 0.260 71 G HA3 -0.223 3.737 3.960 0.000 0.000 0.260 71 G C 0.069 175.011 174.900 0.071 0.000 1.025 71 G CA 0.671 45.764 45.100 -0.011 0.000 0.769 71 G HN 1.218 nan 8.290 nan 0.000 0.507 72 H N -5.082 113.972 119.070 -0.028 0.000 2.917 72 H HA 0.439 4.995 4.556 0.000 0.000 0.269 72 H C 0.668 176.007 175.328 0.019 0.000 1.488 72 H CA -0.381 55.663 56.048 -0.005 0.000 1.173 72 H CB -0.006 29.750 29.762 -0.009 0.000 1.868 72 H HN 0.151 nan 8.280 nan 0.000 0.600 73 F N 1.780 121.721 119.950 -0.015 0.000 2.026 73 F HA -0.068 4.459 4.527 0.000 0.000 0.296 73 F C 0.064 175.756 175.800 -0.180 0.000 1.133 73 F CA 2.096 59.997 58.000 -0.164 0.000 1.188 73 F CB -0.673 38.219 39.000 -0.180 0.000 0.968 73 F HN 0.729 nan 8.300 nan 0.000 0.476 74 N N -1.843 116.756 118.700 -0.167 0.000 4.133 74 N HA -0.131 4.609 4.740 0.000 0.000 0.316 74 N C 0.362 175.535 175.510 -0.561 0.000 2.208 74 N CA 0.593 53.449 53.050 -0.323 0.000 2.916 74 N CB -1.030 37.322 38.487 -0.226 0.000 0.314 74 N HN 0.403 nan 8.380 nan 0.000 0.696 75 A N 1.768 124.273 122.820 -0.524 0.000 1.972 75 A HA -0.091 4.229 4.320 0.000 0.000 0.219 75 A C 2.115 179.557 177.584 -0.235 0.000 1.169 75 A CA 2.050 53.839 52.037 -0.412 0.000 0.635 75 A CB -0.190 18.535 19.000 -0.457 0.000 0.810 75 A HN 0.597 nan 8.150 nan 0.000 0.446 76 V N 0.114 119.875 119.914 -0.254 0.000 2.370 76 V HA -0.336 3.784 4.120 0.000 0.000 0.252 76 V C 2.367 178.335 176.094 -0.211 0.000 1.068 76 V CA 2.531 64.689 62.300 -0.236 0.000 1.061 76 V CB -0.785 30.803 31.823 -0.393 0.000 0.656 76 V HN 0.686 nan 8.190 nan 0.000 0.455 77 E N -0.565 119.410 120.200 -0.374 0.000 2.216 77 E HA -0.130 4.220 4.350 0.000 0.000 0.192 77 E C 2.088 178.376 176.600 -0.521 0.000 0.988 77 E CA 0.751 56.874 56.400 -0.461 0.000 0.834 77 E CB -0.111 29.171 29.700 -0.697 0.000 0.772 77 E HN 0.574 nan 8.360 nan 0.000 0.479 78 L N 1.033 121.876 121.223 -0.635 0.000 1.989 78 L HA -0.229 4.111 4.340 0.000 0.000 0.211 78 L C 2.055 178.932 176.870 0.011 0.000 1.071 78 L CA 1.305 55.974 54.840 -0.285 0.000 0.749 78 L CB -0.141 41.897 42.059 -0.035 0.000 0.890 78 L HN 0.133 nan 8.230 nan 0.000 0.431 79 I N -0.519 120.078 120.570 0.045 0.000 2.163 79 I HA -0.299 3.871 4.170 0.000 0.000 0.243 79 I C 2.562 178.823 176.117 0.240 0.000 1.085 79 I CA 1.280 62.678 61.300 0.163 0.000 1.347 79 I CB -1.396 36.654 38.000 0.084 0.000 1.044 79 I HN 0.320 nan 8.210 nan 0.000 0.408 80 L N 0.569 121.883 121.223 0.152 0.000 2.079 80 L HA -0.205 4.135 4.340 0.000 0.000 0.210 80 L C 2.755 179.728 176.870 0.173 0.000 1.081 80 L CA 1.577 56.515 54.840 0.163 0.000 0.752 80 L CB -1.231 40.964 42.059 0.226 0.000 0.896 80 L HN 0.313 nan 8.230 nan 0.000 0.433 81 C N -1.648 117.797 119.300 0.242 0.000 2.466 81 C HA -0.138 4.322 4.460 0.000 0.000 0.278 81 C C 2.711 177.919 174.990 0.362 0.000 1.288 81 C CA 0.010 59.176 59.018 0.247 0.000 1.722 81 C CB -0.963 26.760 27.740 -0.029 0.000 2.017 81 C HN 0.581 nan 8.230 nan 0.000 0.488 82 F N 2.811 122.955 119.950 0.323 0.000 2.091 82 F HA -0.210 4.317 4.527 -0.000 0.000 0.299 82 F C 2.013 177.921 175.800 0.180 0.000 1.103 82 F CA 2.256 60.417 58.000 0.269 0.000 1.228 82 F CB -0.836 38.304 39.000 0.234 0.000 0.984 82 F HN 0.333 nan 8.300 nan 0.000 0.477 83 N N -0.202 118.521 118.700 0.039 0.000 2.069 83 N HA -0.233 4.507 4.740 0.000 0.000 0.191 83 N C 1.815 177.298 175.510 -0.044 0.000 1.031 83 N CA 1.515 54.489 53.050 -0.126 0.000 0.852 83 N CB -0.318 38.264 38.487 0.158 0.000 1.018 83 N HN 0.509 nan 8.380 nan 0.000 0.423 84 Q N 0.411 120.226 119.800 0.025 0.000 2.061 84 Q HA -0.149 4.191 4.340 0.000 0.000 0.204 84 Q C 2.151 178.234 176.000 0.138 0.000 0.984 84 Q CA 1.052 56.895 55.803 0.067 0.000 0.846 84 Q CB -0.156 28.548 28.738 -0.056 0.000 0.902 84 Q HN 0.294 nan 8.270 nan 0.000 0.421 85 L N 0.499 121.811 121.223 0.148 0.000 2.083 85 L HA -0.097 4.243 4.340 0.000 0.000 0.209 85 L C 2.071 178.958 176.870 0.027 0.000 1.083 85 L CA 2.030 56.939 54.840 0.114 0.000 0.752 85 L CB -0.766 41.430 42.059 0.228 0.000 0.899 85 L HN 0.124 nan 8.230 nan 0.000 0.433 86 A N -1.581 121.155 122.820 -0.140 0.000 1.872 86 A HA -0.198 4.122 4.320 0.000 0.000 0.214 86 A C 2.214 179.883 177.584 0.142 0.000 1.187 86 A CA 1.577 53.547 52.037 -0.112 0.000 0.614 86 A CB -1.073 17.582 19.000 -0.575 0.000 0.826 86 A HN 0.530 nan 8.150 nan 0.000 0.442 87 Y N 0.557 120.911 120.300 0.090 0.000 2.181 87 Y HA -0.211 4.339 4.550 -0.000 0.000 0.288 87 Y C 3.084 179.137 175.900 0.255 0.000 1.146 87 Y CA 1.395 59.634 58.100 0.231 0.000 1.164 87 Y CB -0.082 38.487 38.460 0.182 0.000 0.982 87 Y HN 0.296 nan 8.280 nan 0.000 0.515 88 S N -0.324 115.552 115.700 0.294 0.000 2.382 88 S HA -0.219 4.251 4.470 0.000 0.000 0.228 88 S C 2.206 176.827 174.600 0.036 0.000 1.027 88 S CA 0.963 59.245 58.200 0.138 0.000 0.991 88 S CB -0.477 62.766 63.200 0.070 0.000 0.823 88 S HN 0.527 nan 8.310 nan 0.000 0.469 89 A N 0.307 123.162 122.820 0.057 0.000 1.929 89 A HA 0.093 4.413 4.320 0.000 0.000 0.216 89 A C 1.711 179.155 177.584 -0.233 0.000 1.176 89 A CA 0.960 52.953 52.037 -0.074 0.000 0.628 89 A CB -0.657 18.337 19.000 -0.010 0.000 0.816 89 A HN 0.479 nan 8.150 nan 0.000 0.444 90 F N -0.073 119.821 119.950 -0.093 0.000 2.558 90 F HA 0.113 4.640 4.527 0.000 0.000 0.298 90 F C 2.532 178.045 175.800 -0.479 0.000 1.119 90 F CA 0.440 58.339 58.000 -0.168 0.000 1.451 90 F CB -0.116 38.909 39.000 0.043 0.000 1.091 90 F HN 0.268 nan 8.300 nan 0.000 0.563 91 A N 1.392 124.011 122.820 -0.334 0.000 1.845 91 A HA -0.123 4.197 4.320 0.000 0.000 0.215 91 A C -0.131 177.228 177.584 -0.376 0.000 1.195 91 A CA 1.617 53.368 52.037 -0.478 0.000 0.616 91 A CB -2.062 16.840 19.000 -0.164 0.000 0.832 91 A HN 0.183 nan 8.150 nan 0.000 0.443 92 P HA -0.038 nan 4.420 nan 0.000 0.221 92 P C 1.484 178.590 177.300 -0.324 0.000 1.150 92 P CA 1.658 64.519 63.100 -0.399 0.000 0.800 92 P CB -0.097 31.239 31.700 -0.607 0.000 0.787 93 A N 0.345 122.920 122.820 -0.408 0.000 1.877 93 A HA -0.119 4.201 4.320 0.000 0.000 0.216 93 A C 2.437 179.995 177.584 -0.044 0.000 1.186 93 A CA 1.940 53.905 52.037 -0.120 0.000 0.620 93 A CB -1.644 17.260 19.000 -0.161 0.000 0.822 93 A HN 0.065 nan 8.150 nan 0.000 0.443 94 V N -0.284 119.579 119.914 -0.085 0.000 2.358 94 V HA -0.217 3.903 4.120 0.000 0.000 0.246 94 V C 2.484 178.586 176.094 0.013 0.000 1.047 94 V CA 1.829 64.135 62.300 0.010 0.000 1.035 94 V CB -0.887 30.925 31.823 -0.019 0.000 0.658 94 V HN 0.581 nan 8.190 nan 0.000 0.452 95 L N 0.875 122.065 121.223 -0.055 0.000 2.042 95 L HA -0.158 4.182 4.340 0.000 0.000 0.210 95 L C 1.923 178.801 176.870 0.013 0.000 1.076 95 L CA 2.073 56.901 54.840 -0.020 0.000 0.749 95 L CB -0.688 41.342 42.059 -0.049 0.000 0.893 95 L HN 0.333 nan 8.230 nan 0.000 0.432 96 N N 0.108 118.817 118.700 0.016 0.000 2.336 96 N HA -0.006 4.734 4.740 0.000 0.000 0.189 96 N C -0.249 175.292 175.510 0.051 0.000 1.113 96 N CA 0.381 53.457 53.050 0.044 0.000 0.858 96 N CB 0.140 38.672 38.487 0.074 0.000 0.970 96 N HN 0.398 nan 8.380 nan 0.000 0.471 97 E N 0.030 120.263 120.200 0.055 0.000 2.320 97 E HA -0.221 4.129 4.350 0.000 0.000 0.234 97 E C -0.074 176.560 176.600 0.057 0.000 1.183 97 E CA 0.313 56.752 56.400 0.063 0.000 0.713 97 E CB -1.125 28.610 29.700 0.058 0.000 1.226 97 E HN 0.469 nan 8.360 nan 0.000 0.382 98 E N -0.292 119.944 120.200 0.060 0.000 2.340 98 E HA 0.030 4.380 4.350 0.000 0.000 0.194 98 E C 0.503 177.132 176.600 0.048 0.000 0.996 98 E CA 0.189 56.622 56.400 0.055 0.000 0.869 98 E CB 0.489 30.234 29.700 0.075 0.000 0.835 98 E HN 0.192 nan 8.360 nan 0.000 0.493 99 I N 1.651 122.258 120.570 0.061 0.000 2.304 99 I HA 0.142 4.312 4.170 0.000 0.000 0.291 99 I C 1.367 177.516 176.117 0.053 0.000 1.018 99 I CA 0.106 61.448 61.300 0.070 0.000 1.260 99 I CB 1.069 39.147 38.000 0.131 0.000 1.390 99 I HN 0.065 nan 8.210 nan 0.000 0.475 100 R N 4.669 125.191 120.500 0.036 0.000 2.097 100 R HA -0.163 4.177 4.340 0.000 0.000 0.236 100 R C 1.894 178.195 176.300 0.002 0.000 1.135 100 R CA 2.022 58.133 56.100 0.018 0.000 0.934 100 R CB -0.086 30.221 30.300 0.012 0.000 0.846 100 R HN 0.568 nan 8.270 nan 0.000 0.431 101 V N 1.030 120.940 119.914 -0.007 0.000 2.867 101 V HA -0.124 3.996 4.120 0.000 0.000 0.260 101 V C 1.599 177.629 176.094 -0.108 0.000 1.099 101 V CA 1.558 63.828 62.300 -0.052 0.000 1.122 101 V CB -0.101 31.692 31.823 -0.052 0.000 0.708 101 V HN 0.338 nan 8.190 nan 0.000 0.490 102 L N -0.449 120.738 121.223 -0.059 0.000 2.640 102 L HA 0.302 4.642 4.340 0.000 0.000 0.230 102 L C 1.149 178.023 176.870 0.008 0.000 1.123 102 L CA -0.231 54.549 54.840 -0.099 0.000 0.900 102 L CB -0.066 42.023 42.059 0.050 0.000 1.146 102 L HN 0.133 nan 8.230 nan 0.000 0.484 103 R N 0.429 120.942 120.500 0.021 0.000 2.522 103 R HA 0.274 4.614 4.340 0.000 0.000 0.284 103 R C 1.091 177.424 176.300 0.055 0.000 1.032 103 R CA 1.045 57.180 56.100 0.058 0.000 1.049 103 R CB 0.340 30.665 30.300 0.041 0.000 0.956 103 R HN 0.263 nan 8.270 nan 0.000 0.422 104 G N 1.730 110.601 108.800 0.119 0.000 2.231 104 G HA2 -0.182 3.778 3.960 0.000 0.000 0.206 104 G HA3 -0.182 3.778 3.960 0.000 0.000 0.206 104 G C -0.943 174.148 174.900 0.319 0.000 0.996 104 G CA -0.749 44.438 45.100 0.145 0.000 0.645 104 G HN 0.468 nan 8.290 nan 0.000 0.498 105 W N 2.754 124.109 121.300 0.092 0.000 2.529 105 W HA 0.754 5.414 4.660 -0.000 0.000 0.321 105 W C 0.894 177.471 176.519 0.097 0.000 1.047 105 W CA -0.699 56.718 57.345 0.121 0.000 1.216 105 W CB 1.503 31.064 29.460 0.169 0.000 1.357 105 W HN 0.411 nan 8.180 nan 0.000 0.489 106 S N 1.948 117.791 115.700 0.237 0.000 2.671 106 S HA 0.232 4.702 4.470 0.000 0.000 0.272 106 S C 0.977 175.641 174.600 0.107 0.000 1.174 106 S CA -0.513 57.767 58.200 0.133 0.000 1.004 106 S CB 0.926 64.167 63.200 0.069 0.000 1.077 106 S HN 0.391 nan 8.310 nan 0.000 0.553 107 I N 1.279 121.886 120.570 0.061 0.000 2.361 107 I HA -0.158 4.012 4.170 0.000 0.000 0.251 107 I C 1.625 177.756 176.117 0.023 0.000 1.133 107 I CA 1.562 62.894 61.300 0.053 0.000 1.413 107 I CB -0.705 37.305 38.000 0.017 0.000 1.073 107 I HN 0.621 nan 8.210 nan 0.000 0.424 108 D N 0.661 121.045 120.400 -0.026 0.000 2.092 108 D HA -0.211 4.429 4.640 0.000 0.000 0.193 108 D C 1.743 177.926 176.300 -0.197 0.000 0.994 108 D CA 1.722 55.670 54.000 -0.087 0.000 0.828 108 D CB -0.457 40.303 40.800 -0.067 0.000 0.963 108 D HN 0.442 nan 8.370 nan 0.000 0.450 109 D N 0.063 120.323 120.400 -0.232 0.000 2.092 109 D HA -0.192 4.448 4.640 0.000 0.000 0.193 109 D C 2.056 177.916 176.300 -0.733 0.000 0.994 109 D CA 0.868 54.564 54.000 -0.506 0.000 0.828 109 D CB -0.485 39.981 40.800 -0.558 0.000 0.963 109 D HN 0.275 nan 8.370 nan 0.000 0.450 110 Y N 1.784 121.695 120.300 -0.648 0.000 2.053 110 Y HA -0.313 4.237 4.550 0.000 0.000 0.277 110 Y C 2.666 178.357 175.900 -0.348 0.000 1.159 110 Y CA 1.552 59.337 58.100 -0.524 0.000 1.125 110 Y CB -0.643 37.747 38.460 -0.117 0.000 0.969 110 Y HN 0.025 nan 8.280 nan 0.000 0.492 111 C N 0.607 119.795 119.300 -0.187 0.000 2.413 111 C HA -0.251 4.209 4.460 0.000 0.000 0.277 111 C C 2.533 177.317 174.990 -0.343 0.000 1.265 111 C CA 1.456 60.325 59.018 -0.248 0.000 1.752 111 C CB -1.444 26.223 27.740 -0.121 0.000 1.998 111 C HN 0.646 nan 8.230 nan 0.000 0.489 112 Q N -0.530 119.022 119.800 -0.414 0.000 2.234 112 Q HA -0.162 4.178 4.340 0.000 0.000 0.206 112 Q C 1.760 177.434 176.000 -0.544 0.000 0.980 112 Q CA 1.224 56.732 55.803 -0.490 0.000 0.869 112 Q CB -0.139 28.233 28.738 -0.611 0.000 0.912 112 Q HN 0.784 nan 8.270 nan 0.000 0.436 113 H N -0.527 118.326 119.070 -0.361 0.000 2.595 113 H HA 0.109 4.665 4.556 0.000 0.000 0.265 113 H C 1.563 176.761 175.328 -0.217 0.000 0.953 113 H CA 0.244 56.127 56.048 -0.274 0.000 1.197 113 H CB 0.370 29.941 29.762 -0.317 0.000 1.438 113 H HN 0.327 nan 8.280 nan 0.000 0.531 114 Q N 0.611 120.267 119.800 -0.239 0.000 2.065 114 Q HA -0.189 4.151 4.340 0.000 0.000 0.213 114 Q C 2.147 178.148 176.000 0.002 0.000 1.012 114 Q CA 1.891 57.590 55.803 -0.174 0.000 0.876 114 Q CB -0.025 28.407 28.738 -0.510 0.000 0.954 114 Q HN 0.401 nan 8.270 nan 0.000 0.413 115 L N -0.278 120.888 121.223 -0.095 0.000 2.049 115 L HA -0.100 4.240 4.340 0.000 0.000 0.203 115 L C 2.640 179.508 176.870 -0.003 0.000 1.074 115 L CA 1.288 56.097 54.840 -0.051 0.000 0.749 115 L CB -0.571 41.416 42.059 -0.120 0.000 0.907 115 L HN 0.258 nan 8.230 nan 0.000 0.439 116 S N -1.888 113.811 115.700 -0.002 0.000 2.461 116 S HA -0.014 4.456 4.470 0.000 0.000 0.228 116 S C 1.586 176.208 174.600 0.037 0.000 1.005 116 S CA 0.817 59.029 58.200 0.020 0.000 0.942 116 S CB 0.067 63.289 63.200 0.037 0.000 0.776 116 S HN 0.280 nan 8.310 nan 0.000 0.514 117 S N 0.459 116.197 115.700 0.064 0.000 2.666 117 S HA 0.467 4.937 4.470 0.000 0.000 0.239 117 S C -0.059 174.572 174.600 0.052 0.000 1.031 117 S CA -0.442 57.797 58.200 0.066 0.000 1.015 117 S CB 0.135 63.402 63.200 0.113 0.000 0.981 117 S HN 0.423 nan 8.310 nan 0.000 0.547 118 M N 2.597 122.224 119.600 0.045 0.000 2.078 118 M HA 0.495 4.975 4.480 0.000 0.000 0.320 118 M C -1.379 174.905 176.300 -0.027 0.000 0.969 118 M CA -0.072 55.236 55.300 0.013 0.000 0.929 118 M CB 1.376 33.992 32.600 0.027 0.000 1.504 118 M HN 0.044 nan 8.290 nan 0.000 0.419 119 L N 3.343 124.532 121.223 -0.057 0.000 2.341 119 L HA 0.692 5.033 4.340 0.000 0.000 0.267 119 L C -0.603 176.234 176.870 -0.054 0.000 1.009 119 L CA -0.979 53.820 54.840 -0.070 0.000 0.819 119 L CB 2.431 44.414 42.059 -0.127 0.000 1.323 119 L HN 0.603 nan 8.230 nan 0.000 0.425 120 I N 1.633 122.182 120.570 -0.035 0.000 2.301 120 I HA 0.245 4.415 4.170 0.000 0.000 0.292 120 I C 1.079 177.156 176.117 -0.067 0.000 1.046 120 I CA -0.145 61.141 61.300 -0.023 0.000 1.282 120 I CB 1.119 39.122 38.000 0.005 0.000 1.409 120 I HN 0.640 nan 8.210 nan 0.000 0.484 121 R N 5.135 125.587 120.500 -0.080 0.000 2.062 121 R HA 0.048 4.388 4.340 0.000 0.000 0.226 121 R C -0.091 176.166 176.300 -0.072 0.000 1.125 121 R CA 0.879 56.918 56.100 -0.101 0.000 0.966 121 R CB -0.006 30.226 30.300 -0.115 0.000 0.861 121 R HN 0.559 nan 8.270 nan 0.000 0.433 122 K N -0.572 119.794 120.400 -0.057 0.000 2.532 122 K HA 0.743 5.063 4.320 0.000 0.000 0.265 122 K C -1.663 174.896 176.600 -0.070 0.000 0.948 122 K CA -0.971 55.284 56.287 -0.053 0.000 0.842 122 K CB 2.491 34.967 32.500 -0.039 0.000 1.392 122 K HN 0.005 nan 8.250 nan 0.000 0.436 123 A N 0.676 123.453 122.820 -0.072 0.000 2.547 123 A HA 0.714 5.034 4.320 0.000 0.000 0.297 123 A C -1.433 176.107 177.584 -0.074 0.000 1.056 123 A CA -0.754 51.221 52.037 -0.104 0.000 0.688 123 A CB 2.195 21.114 19.000 -0.135 0.000 1.282 123 A HN 0.497 nan 8.150 nan 0.000 0.400 124 S N 0.328 115.977 115.700 -0.084 0.000 2.532 124 S HA 0.801 5.271 4.470 0.000 0.000 0.299 124 S C -0.590 173.970 174.600 -0.068 0.000 1.105 124 S CA -0.250 57.918 58.200 -0.054 0.000 1.018 124 S CB 1.317 64.491 63.200 -0.044 0.000 1.021 124 S HN 0.853 nan 8.310 nan 0.000 0.483 125 S N 2.491 118.167 115.700 -0.039 0.000 2.568 125 S HA 0.681 5.151 4.470 0.000 0.000 0.293 125 S C -0.975 173.562 174.600 -0.105 0.000 1.089 125 S CA -0.711 57.429 58.200 -0.101 0.000 0.945 125 S CB 1.583 64.787 63.200 0.008 0.000 1.077 125 S HN 0.699 nan 8.310 nan 0.000 0.485 126 R N 1.244 121.553 120.500 -0.317 0.000 2.604 126 R HA 0.557 4.897 4.340 0.000 0.000 0.281 126 R C -2.040 173.961 176.300 -0.499 0.000 1.020 126 R CA -0.466 55.513 56.100 -0.202 0.000 0.899 126 R CB 1.118 31.363 30.300 -0.092 0.000 1.205 126 R HN 0.546 nan 8.270 nan 0.000 0.450 127 F N 2.468 122.438 119.950 0.033 0.000 2.507 127 F HA 0.528 5.056 4.527 0.000 0.000 0.328 127 F C 0.745 176.558 175.800 0.022 0.000 1.136 127 F CA -0.638 57.383 58.000 0.035 0.000 0.930 127 F CB 1.920 40.941 39.000 0.035 0.000 1.166 127 F HN 0.358 nan 8.300 nan 0.000 0.436 128 R N 0.700 121.282 120.500 0.135 0.000 2.138 128 R HA 0.363 4.703 4.340 0.000 0.000 0.129 128 R C -0.304 176.043 176.300 0.079 0.000 1.410 128 R CA -1.140 55.013 56.100 0.088 0.000 1.523 128 R CB 0.180 30.513 30.300 0.056 0.000 1.468 128 R HN 0.465 nan 8.270 nan 0.000 0.550 129 K N 2.408 122.839 120.400 0.052 0.000 2.466 129 K HA 0.021 4.341 4.320 0.000 0.000 0.278 129 K C -2.314 174.305 176.600 0.033 0.000 1.048 129 K CA -0.828 55.479 56.287 0.035 0.000 1.088 129 K CB 0.400 32.919 32.500 0.031 0.000 0.884 129 K HN 0.017 nan 8.250 nan 0.000 0.478 130 P HA -0.158 nan 4.420 nan 0.000 0.269 130 P C -0.731 176.541 177.300 -0.046 0.000 1.200 130 P CA 0.047 63.161 63.100 0.023 0.000 0.779 130 P CB 0.405 32.107 31.700 0.002 0.000 0.841 131 L N 2.431 123.553 121.223 -0.168 0.000 2.343 131 L HA 0.252 4.593 4.340 0.000 0.000 0.275 131 L C 0.742 177.454 176.870 -0.263 0.000 1.056 131 L CA -0.482 54.129 54.840 -0.383 0.000 0.804 131 L CB 0.777 42.177 42.059 -1.098 0.000 1.203 131 L HN 0.385 nan 8.230 nan 0.000 0.440 132 N N 5.349 123.949 118.700 -0.166 0.000 2.400 132 N HA 0.053 4.793 4.740 0.000 0.000 0.267 132 N C -1.532 173.949 175.510 -0.049 0.000 1.208 132 N CA -1.417 51.607 53.050 -0.044 0.000 0.951 132 N CB 0.785 39.298 38.487 0.043 0.000 1.227 132 N HN 0.298 nan 8.380 nan 0.000 0.488 133 P HA -0.163 nan 4.420 nan 0.000 0.219 133 P C 0.795 178.275 177.300 0.300 0.000 1.146 133 P CA 1.026 64.157 63.100 0.052 0.000 0.808 133 P CB 0.548 32.288 31.700 0.067 0.000 0.779 134 Q N -0.409 119.512 119.800 0.202 0.000 2.311 134 Q HA -0.029 4.312 4.340 0.000 0.000 0.203 134 Q C 0.485 176.610 176.000 0.209 0.000 0.954 134 Q CA 1.164 57.075 55.803 0.179 0.000 0.885 134 Q CB -0.078 28.724 28.738 0.107 0.000 0.963 134 Q HN -0.010 nan 8.270 nan 0.000 0.471 135 K N -0.246 120.328 120.400 0.291 0.000 2.670 135 K HA 0.285 4.605 4.320 0.000 0.000 0.274 135 K C -1.825 174.965 176.600 0.318 0.000 1.068 135 K CA -0.439 55.979 56.287 0.218 0.000 0.967 135 K CB -0.148 32.426 32.500 0.124 0.000 1.297 135 K HN 0.052 nan 8.250 nan 0.000 0.477 136 F N -0.418 119.553 119.950 0.034 0.000 2.741 136 F HA 0.819 5.346 4.527 0.000 0.000 0.313 136 F C -0.869 174.918 175.800 -0.021 0.000 1.153 136 F CA -0.878 57.092 58.000 -0.050 0.000 0.931 136 F CB 1.427 40.368 39.000 -0.098 0.000 1.335 136 F HN 0.142 nan 8.300 nan 0.000 0.460 137 S N 0.165 115.713 115.700 -0.254 0.000 2.667 137 S HA 0.972 5.442 4.470 0.000 0.000 0.292 137 S C -1.141 173.059 174.600 -0.666 0.000 1.126 137 S CA -0.462 57.462 58.200 -0.460 0.000 0.881 137 S CB 1.848 64.610 63.200 -0.730 0.000 1.132 137 S HN 1.121 nan 8.310 nan 0.000 0.492 138 A N 1.089 123.629 122.820 -0.466 0.000 2.556 138 A HA 0.837 5.157 4.320 0.000 0.000 0.294 138 A C -1.176 176.282 177.584 -0.210 0.000 1.091 138 A CA -0.691 51.035 52.037 -0.518 0.000 0.704 138 A CB 1.505 20.095 19.000 -0.683 0.000 1.300 138 A HN 0.667 nan 8.150 nan 0.000 0.406 139 R N 1.109 121.538 120.500 -0.119 0.000 2.439 139 R HA 0.578 4.918 4.340 0.000 0.000 0.310 139 R C -2.000 174.203 176.300 -0.162 0.000 0.955 139 R CA -0.597 55.378 56.100 -0.209 0.000 0.853 139 R CB 1.286 31.532 30.300 -0.089 0.000 1.171 139 R HN 0.698 nan 8.270 nan 0.000 0.449 140 L N 5.557 126.678 121.223 -0.170 0.000 2.322 140 L HA 0.546 4.887 4.340 0.000 0.000 0.281 140 L C -1.678 175.176 176.870 -0.027 0.000 1.014 140 L CA -0.524 54.301 54.840 -0.025 0.000 0.815 140 L CB 1.662 43.747 42.059 0.044 0.000 1.247 140 L HN 0.503 nan 8.230 nan 0.000 0.421 141 L N 5.732 126.978 121.223 0.038 0.000 2.409 141 L HA 0.563 4.903 4.340 0.000 0.000 0.272 141 L C -1.741 175.190 176.870 0.103 0.000 0.980 141 L CA -0.260 54.604 54.840 0.040 0.000 0.826 141 L CB 1.690 43.756 42.059 0.012 0.000 1.268 141 L HN 0.772 nan 8.230 nan 0.000 0.407 142 c N 5.320 123.990 118.600 0.117 0.000 2.369 142 c HA 0.743 5.313 4.570 0.000 0.000 0.322 142 c C 0.231 174.401 174.090 0.134 0.000 1.258 142 c CA -0.690 55.747 56.329 0.180 0.000 1.487 142 c CB 1.544 44.255 42.510 0.336 0.000 2.165 142 c HN 0.833 nan 8.230 nan 0.000 0.483 143 R N 1.201 121.772 120.500 0.119 0.000 2.799 143 R HA 0.368 4.708 4.340 0.000 0.000 0.270 143 R C -0.888 175.461 176.300 0.082 0.000 1.010 143 R CA -0.597 55.553 56.100 0.085 0.000 0.916 143 R CB 1.356 31.691 30.300 0.058 0.000 1.228 143 R HN 0.852 nan 8.270 nan 0.000 0.469 144 D N 1.619 122.056 120.400 0.063 0.000 2.689 144 D HA -0.177 4.463 4.640 0.000 0.000 0.237 144 D C -0.114 176.221 176.300 0.059 0.000 1.148 144 D CA 0.774 54.805 54.000 0.051 0.000 0.656 144 D CB -0.897 39.927 40.800 0.041 0.000 1.050 144 D HN 0.306 nan 8.370 nan 0.000 0.426 145 L N 0.329 121.597 121.223 0.076 0.000 2.514 145 L HA 0.038 4.378 4.340 0.000 0.000 0.280 145 L C 1.156 178.044 176.870 0.030 0.000 1.223 145 L CA 0.970 55.853 54.840 0.073 0.000 0.864 145 L CB 0.270 42.391 42.059 0.104 0.000 1.118 145 L HN 0.233 nan 8.230 nan 0.000 0.494 146 Q N 1.273 121.075 119.800 0.004 0.000 2.479 146 Q HA 0.481 4.822 4.340 0.000 0.000 0.276 146 Q C -1.646 174.294 176.000 -0.099 0.000 0.989 146 Q CA -0.913 54.867 55.803 -0.037 0.000 0.864 146 Q CB 1.744 30.463 28.738 -0.032 0.000 1.444 146 Q HN 0.271 nan 8.270 nan 0.000 0.388 147 V N 2.917 122.757 119.914 -0.122 0.000 2.881 147 V HA 0.488 4.608 4.120 0.000 0.000 0.303 147 V C 0.390 176.325 176.094 -0.264 0.000 1.070 147 V CA 0.183 62.369 62.300 -0.191 0.000 1.074 147 V CB 0.567 32.308 31.823 -0.137 0.000 1.012 147 V HN 0.718 nan 8.190 nan 0.000 0.482 153 R N 2.467 123.161 120.500 0.324 0.000 2.255 153 R HA 0.485 4.825 4.340 0.000 0.000 0.326 153 R C -1.297 175.148 176.300 0.242 0.000 0.986 153 R CA -0.181 56.025 56.100 0.177 0.000 0.847 153 R CB 0.779 31.116 30.300 0.062 0.000 1.111 153 R HN 0.396 nan 8.270 nan 0.000 0.452 154 Y N 1.774 122.109 120.300 0.059 0.000 2.524 154 Y HA 0.384 4.934 4.550 0.000 0.000 0.347 154 Y C -1.047 174.843 175.900 -0.017 0.000 1.005 154 Y CA -1.668 56.443 58.100 0.019 0.000 1.025 154 Y CB 0.828 39.297 38.460 0.015 0.000 1.275 154 Y HN 0.391 nan 8.280 nan 0.000 0.460 155 L N 4.178 125.406 121.223 0.008 0.000 2.827 155 L HA 0.050 4.390 4.340 0.000 0.000 0.280 155 L C 0.445 177.430 176.870 0.192 0.000 1.122 155 L CA 0.660 55.520 54.840 0.033 0.000 1.044 155 L CB -0.575 41.465 42.059 -0.032 0.000 1.402 155 L HN 0.707 nan 8.230 nan 0.000 0.467 156 K N 3.350 123.858 120.400 0.180 0.000 2.322 156 K HA 0.381 4.701 4.320 0.000 0.000 0.283 156 K C -1.131 175.537 176.600 0.114 0.000 1.042 156 K CA -0.358 56.064 56.287 0.225 0.000 0.958 156 K CB 0.622 33.254 32.500 0.220 0.000 0.984 156 K HN 0.392 nan 8.250 nan 0.000 0.473 157 V N 7.211 127.190 119.914 0.108 0.000 2.516 157 V HA 0.220 4.340 4.120 0.000 0.000 0.271 157 V C -2.479 173.689 176.094 0.123 0.000 0.992 157 V CA -1.714 60.651 62.300 0.108 0.000 0.857 157 V CB 1.246 33.101 31.823 0.054 0.000 1.047 157 V HN 0.800 nan 8.190 nan 0.000 0.455 158 P HA 0.378 nan 4.420 nan 0.000 0.276 158 P C -0.577 176.802 177.300 0.132 0.000 1.235 158 P CA -0.054 63.105 63.100 0.099 0.000 0.772 158 P CB 0.705 32.450 31.700 0.076 0.000 0.871 159 c N 2.855 121.534 118.600 0.131 0.000 2.802 159 c HA 0.661 5.231 4.570 0.000 0.000 0.307 159 c C -0.115 174.040 174.090 0.108 0.000 1.222 159 c CA -0.534 55.906 56.329 0.186 0.000 1.580 159 c CB 2.250 44.990 42.510 0.383 0.000 2.119 159 c HN 0.338 nan 8.230 nan 0.000 0.479 160 V N 3.644 123.629 119.914 0.118 0.000 2.656 160 V HA 0.755 4.875 4.120 0.000 0.000 0.307 160 V C -0.938 175.215 176.094 0.097 0.000 1.051 160 V CA -0.306 62.036 62.300 0.069 0.000 0.893 160 V CB 1.693 33.542 31.823 0.043 0.000 0.999 160 V HN 0.824 nan 8.190 nan 0.000 0.426 161 I N 4.342 124.963 120.570 0.085 0.000 2.969 161 I HA 0.669 4.839 4.170 0.000 0.000 0.307 161 I C -1.344 174.808 176.117 0.059 0.000 1.149 161 I CA -0.395 60.954 61.300 0.082 0.000 1.008 161 I CB 2.500 40.620 38.000 0.200 0.000 1.232 161 I HN 0.759 nan 8.210 nan 0.000 0.435 162 E N 5.490 125.685 120.200 -0.008 0.000 2.278 162 E HA 0.360 4.710 4.350 0.000 0.000 0.272 162 E C -1.729 174.894 176.600 0.038 0.000 0.890 162 E CA -0.543 55.926 56.400 0.115 0.000 0.770 162 E CB 2.114 31.921 29.700 0.177 0.000 1.212 162 E HN 0.273 nan 8.360 nan 0.000 0.415 163 F N 1.948 122.015 119.950 0.193 0.000 2.377 163 F HA 0.590 5.117 4.527 0.000 0.000 0.328 163 F C 0.295 176.331 175.800 0.394 0.000 1.094 163 F CA -0.196 57.872 58.000 0.114 0.000 1.093 163 F CB 0.743 39.708 39.000 -0.059 0.000 1.214 163 F HN 0.585 nan 8.300 nan 0.000 0.518 164 W N 0.582 122.007 121.300 0.208 0.000 3.305 164 W HA 0.643 5.303 4.660 0.000 0.000 0.398 164 W C -1.974 174.661 176.519 0.193 0.000 1.077 164 W CA -0.879 56.559 57.345 0.154 0.000 1.137 164 W CB 0.375 29.897 29.460 0.103 0.000 1.501 164 W HN 0.430 nan 8.180 nan 0.000 0.612 168 G N -0.055 108.787 108.800 0.070 0.000 2.783 168 G HA2 0.737 4.698 3.960 0.000 0.000 0.182 168 G HA3 0.737 4.698 3.960 0.000 0.000 0.182 168 G C 0.228 175.183 174.900 0.091 0.000 1.516 168 G CA 0.056 45.205 45.100 0.081 0.000 1.079 168 G HN 1.183 nan 8.290 nan 0.000 0.573 169 G N -2.633 106.216 108.800 0.081 0.000 2.785 169 G HA2 0.528 4.488 3.960 0.000 0.000 0.686 169 G HA3 0.528 4.488 3.960 0.000 0.000 0.686 169 G C -0.451 174.521 174.900 0.119 0.000 1.155 169 G CA 0.097 45.240 45.100 0.071 0.000 0.760 169 G HN 2.120 nan 8.290 nan 0.000 0.624 170 A N 0.396 123.273 122.820 0.095 0.000 2.612 170 A HA 1.257 5.577 4.320 0.000 0.000 0.293 170 A C -0.035 177.596 177.584 0.077 0.000 1.075 170 A CA 0.485 52.608 52.037 0.144 0.000 0.680 170 A CB 1.174 20.254 19.000 0.133 0.000 1.279 170 A HN 2.885 nan 8.150 nan 0.000 0.411 171 A N -0.045 122.838 122.820 0.105 0.000 2.610 171 A HA 1.021 5.341 4.320 0.000 0.000 0.291 171 A C -0.421 177.208 177.584 0.076 0.000 1.086 171 A CA 0.196 52.202 52.037 -0.052 0.000 0.677 171 A CB 0.984 19.855 19.000 -0.214 0.000 1.278 171 A HN 2.691 nan 8.150 nan 0.000 0.414 172 S N -0.948 114.709 115.700 -0.072 0.000 2.595 172 S HA 0.915 5.385 4.470 0.000 0.000 0.270 172 S C -0.397 174.165 174.600 -0.063 0.000 1.145 172 S CA 0.017 58.235 58.200 0.030 0.000 0.825 172 S CB 0.957 64.177 63.200 0.034 0.000 1.107 172 S HN 2.650 nan 8.310 nan 0.000 0.461 173 G N -0.298 108.489 108.800 -0.022 0.000 2.523 173 G HA2 0.623 4.583 3.960 0.000 0.000 0.291 173 G HA3 0.623 4.583 3.960 0.000 0.000 0.291 173 G C -1.609 173.256 174.900 -0.057 0.000 1.450 173 G CA -0.351 44.704 45.100 -0.075 0.000 0.790 173 G HN 1.326 nan 8.290 nan 0.000 0.496 174 E N -0.889 119.270 120.200 -0.068 0.000 2.987 174 E HA -0.161 4.189 4.350 0.000 0.000 0.173 174 E C -0.738 175.777 176.600 -0.141 0.000 1.485 174 E CA 0.554 56.906 56.400 -0.080 0.000 0.733 174 E CB -1.367 28.306 29.700 -0.046 0.000 1.105 174 E HN 0.571 nan 8.360 nan 0.000 0.390 175 I N 1.168 121.636 120.570 -0.169 0.000 2.569 175 I HA 0.281 4.451 4.170 0.000 0.000 0.290 175 I C 0.052 176.131 176.117 -0.064 0.000 1.088 175 I CA -0.671 60.497 61.300 -0.219 0.000 1.047 175 I CB 1.993 39.623 38.000 -0.617 0.000 1.237 175 I HN 0.188 nan 8.210 nan 0.000 0.421 176 E N 6.990 127.169 120.200 -0.035 0.000 2.133 176 E HA 0.568 4.919 4.350 0.000 0.000 0.274 176 E C -1.481 175.133 176.600 0.023 0.000 0.930 176 E CA -0.576 55.835 56.400 0.018 0.000 0.770 176 E CB 1.345 31.055 29.700 0.016 0.000 1.104 176 E HN 0.495 nan 8.360 nan 0.000 0.403 177 L N 2.518 123.777 121.223 0.059 0.000 2.352 177 L HA 0.686 5.026 4.340 0.000 0.000 0.269 177 L C -0.192 176.687 176.870 0.015 0.000 1.034 177 L CA -0.964 53.896 54.840 0.034 0.000 0.806 177 L CB 1.715 43.799 42.059 0.041 0.000 1.244 177 L HN 0.568 nan 8.230 nan 0.000 0.447 178 A N 1.547 124.343 122.820 -0.040 0.000 2.311 178 A HA 0.777 5.097 4.320 0.000 0.000 0.306 178 A C -0.426 177.155 177.584 -0.004 0.000 1.189 178 A CA -0.496 51.522 52.037 -0.032 0.000 0.791 178 A CB 1.199 20.015 19.000 -0.306 0.000 1.172 178 A HN 0.705 nan 8.150 nan 0.000 0.481 179 A N 2.947 125.807 122.820 0.067 0.000 2.260 179 A HA 0.567 4.888 4.320 0.000 0.000 0.312 179 A C 0.708 178.361 177.584 0.114 0.000 1.321 179 A CA -0.483 51.601 52.037 0.078 0.000 0.928 179 A CB -0.086 18.957 19.000 0.071 0.000 1.158 179 A HN 0.894 nan 8.150 nan 0.000 0.542 180 L N 2.218 123.501 121.223 0.101 0.000 2.179 180 L HA -0.092 4.248 4.340 0.000 0.000 0.208 180 L C 2.048 178.981 176.870 0.106 0.000 1.096 180 L CA 0.834 55.750 54.840 0.127 0.000 0.779 180 L CB -0.429 41.689 42.059 0.097 0.000 0.922 180 L HN 0.813 nan 8.230 nan 0.000 0.443 181 N N 0.441 119.181 118.700 0.066 0.000 2.060 181 N HA 0.196 4.936 4.740 0.000 0.000 0.216 181 N C 0.362 175.857 175.510 -0.024 0.000 1.047 181 N CA 0.516 53.580 53.050 0.023 0.000 1.062 181 N CB 0.466 38.816 38.487 -0.229 0.000 1.341 181 N HN 0.068 nan 8.380 nan 0.000 0.550 182 I N -1.687 118.782 120.570 -0.169 0.000 8.749 182 I HA -0.154 4.016 4.170 0.000 0.000 0.126 182 I C -3.134 172.832 176.117 -0.252 0.000 1.862 182 I CA -0.833 60.089 61.300 -0.629 0.000 2.037 182 I CB -0.789 36.886 38.000 -0.541 0.000 3.889 182 I HN 0.246 nan 8.210 nan 0.000 0.169 183 P HA 0.000 nan 4.420 nan 0.000 0.216 183 P CA 0.000 62.881 63.100 -0.365 0.000 0.800 183 P CB 0.000 31.605 31.700 -0.158 0.000 0.726