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 1sua_1_A DATA FIRST_RESID 4 DATA SEQUENCE VPYGVSQIKA PALHSQGYTG SNVKVAVIDS GIDSSHPDLN VAGGASFVPS DATA SEQUENCE ETNPFQDNNS HGTHVAGTVL AXXXXXXXXX VAPSASLYAV KVLGADGSGQ DATA SEQUENCE YSWIINGIEW AIANNMDVIN MSLGGPSGSA ALKAAVDKAV ASGVVVVAAA DATA SEQUENCE GNEGTSGSSS TVGYPGKYPS VIAVGAVDSS NQRASFSSVG PELDVMAPGV DATA SEQUENCE SIVSTLPGNK YGAKSGTAMA SPHVAGAAAL ILSKHPNWTN TQVRSSLENT DATA SEQUENCE TTKLGDSFYY GKGLINVEAA AQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.130 176.094 0.060 0.000 1.182 4 V CA 0.000 62.330 62.300 0.050 0.000 1.235 4 V CB 0.000 nan 31.823 nan 0.000 1.184 5 P HA 0.315 nan 4.420 nan 0.000 0.272 5 P C 0.230 177.614 177.300 0.140 0.000 1.230 5 P CA 0.162 63.325 63.100 0.105 0.000 0.788 5 P CB 0.253 32.011 31.700 0.096 0.000 0.949 6 Y N 1.413 121.754 120.300 0.069 0.000 2.181 6 Y HA -0.237 4.312 4.550 -0.001 0.000 0.284 6 Y C 2.415 178.360 175.900 0.076 0.000 1.179 6 Y CA 2.617 60.755 58.100 0.063 0.000 1.179 6 Y CB -0.789 37.699 38.460 0.046 0.000 0.973 6 Y HN 0.551 nan 8.280 nan 0.000 0.519 7 G N -1.363 107.478 108.800 0.068 0.000 2.422 7 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.218 7 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.218 7 G C 1.712 176.658 174.900 0.076 0.000 1.140 7 G CA 1.123 46.246 45.100 0.038 0.000 0.775 7 G HN 0.362 nan 8.290 nan 0.000 0.545 8 V N 1.063 121.036 119.914 0.098 0.000 2.295 8 V HA -0.178 3.942 4.120 -0.001 0.000 0.246 8 V C 3.085 179.145 176.094 -0.057 0.000 1.049 8 V CA 2.248 64.581 62.300 0.056 0.000 1.024 8 V CB -0.551 31.314 31.823 0.070 0.000 0.648 8 V HN 0.359 nan 8.190 nan 0.000 0.447 9 S N -1.065 114.550 115.700 -0.141 0.000 2.368 9 S HA -0.250 4.219 4.470 -0.001 0.000 0.224 9 S C 1.995 176.440 174.600 -0.259 0.000 1.029 9 S CA 1.428 59.508 58.200 -0.201 0.000 0.988 9 S CB -0.334 62.729 63.200 -0.228 0.000 0.838 9 S HN 0.594 nan 8.310 nan 0.000 0.462 10 Q N 0.433 119.989 119.800 -0.406 0.000 2.112 10 Q HA -0.196 4.144 4.340 -0.001 0.000 0.206 10 Q C 2.063 177.973 176.000 -0.151 0.000 0.987 10 Q CA 1.796 57.396 55.803 -0.338 0.000 0.858 10 Q CB -0.358 28.148 28.738 -0.387 0.000 0.905 10 Q HN 0.782 nan 8.270 nan 0.000 0.420 11 I N -2.663 117.846 120.570 -0.101 0.000 3.428 11 I HA 0.051 4.221 4.170 -0.001 0.000 0.286 11 I C -0.026 176.066 176.117 -0.042 0.000 1.287 11 I CA 0.482 61.758 61.300 -0.040 0.000 1.396 11 I CB 0.150 38.159 38.000 0.016 0.000 1.062 11 I HN 0.032 nan 8.210 nan 0.000 0.471 12 K N 0.032 120.389 120.400 -0.072 0.000 3.291 12 K HA -0.223 4.096 4.320 -0.001 0.000 0.290 12 K C 1.292 177.831 176.600 -0.102 0.000 1.235 12 K CA 0.379 56.621 56.287 -0.074 0.000 0.848 12 K CB -2.119 30.351 32.500 -0.049 0.000 1.295 12 K HN 0.585 nan 8.250 nan 0.000 0.497 13 A N 0.714 123.450 122.820 -0.140 0.000 1.873 13 A HA -0.129 4.191 4.320 -0.001 0.000 0.218 13 A C -0.540 176.718 177.584 -0.543 0.000 1.193 13 A CA 1.804 53.673 52.037 -0.279 0.000 0.629 13 A CB -0.936 17.937 19.000 -0.211 0.000 0.826 13 A HN 0.292 nan 8.150 nan 0.000 0.447 14 P HA -0.182 nan 4.420 nan 0.000 0.216 14 P C 1.655 178.860 177.300 -0.158 0.000 1.150 14 P CA 1.964 64.898 63.100 -0.277 0.000 0.843 14 P CB -0.129 31.519 31.700 -0.086 0.000 0.787 15 A N -1.112 121.640 122.820 -0.114 0.000 2.024 15 A HA -0.166 4.154 4.320 -0.001 0.000 0.220 15 A C 2.127 179.704 177.584 -0.011 0.000 1.164 15 A CA 1.422 53.433 52.037 -0.044 0.000 0.643 15 A CB -1.459 17.523 19.000 -0.029 0.000 0.806 15 A HN 0.165 nan 8.150 nan 0.000 0.451 16 L N -2.150 119.049 121.223 -0.040 0.000 2.202 16 L HA -0.039 4.300 4.340 -0.001 0.000 0.205 16 L C 2.388 179.339 176.870 0.135 0.000 1.083 16 L CA 0.898 55.781 54.840 0.073 0.000 0.790 16 L CB -0.705 41.394 42.059 0.066 0.000 0.942 16 L HN 0.542 nan 8.230 nan 0.000 0.452 17 H N -0.427 118.669 119.070 0.042 0.000 2.352 17 H HA -0.170 4.385 4.556 -0.001 0.000 0.299 17 H C 2.579 177.891 175.328 -0.026 0.000 1.097 17 H CA 1.426 57.477 56.048 0.005 0.000 1.311 17 H CB 0.001 29.764 29.762 0.002 0.000 1.377 17 H HN 0.383 nan 8.280 nan 0.000 0.504 18 S N 0.825 116.581 115.700 0.094 0.000 2.382 18 S HA -0.227 4.243 4.470 -0.001 0.000 0.228 18 S C 2.029 176.623 174.600 -0.010 0.000 1.027 18 S CA 1.249 59.468 58.200 0.032 0.000 0.991 18 S CB -0.213 63.003 63.200 0.026 0.000 0.823 18 S HN 0.430 nan 8.310 nan 0.000 0.469 19 Q N 0.791 120.589 119.800 -0.003 0.000 2.369 19 Q HA 0.210 4.550 4.340 -0.001 0.000 0.206 19 Q C 1.167 177.000 176.000 -0.280 0.000 0.963 19 Q CA 0.619 56.400 55.803 -0.036 0.000 0.894 19 Q CB -0.166 28.649 28.738 0.128 0.000 0.965 19 Q HN 0.883 nan 8.270 nan 0.000 0.475 20 G N -0.591 108.019 108.800 -0.317 0.000 2.135 20 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.183 20 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.183 20 G C -0.879 173.623 174.900 -0.663 0.000 1.004 20 G CA -0.507 44.300 45.100 -0.488 0.000 0.677 20 G HN 0.216 nan 8.290 nan 0.000 0.512 21 Y N 0.880 121.189 120.300 0.015 0.000 2.388 21 Y HA 0.562 5.111 4.550 -0.001 0.000 0.328 21 Y C 1.168 177.120 175.900 0.087 0.000 0.963 21 Y CA -0.355 57.753 58.100 0.013 0.000 1.240 21 Y CB 1.854 40.293 38.460 -0.035 0.000 1.118 21 Y HN 0.274 nan 8.280 nan 0.000 0.484 22 T N -2.075 112.571 114.554 0.154 0.000 3.111 22 T HA 0.399 4.749 4.350 -0.001 0.000 0.284 22 T C 1.163 175.909 174.700 0.078 0.000 0.983 22 T CA 0.061 62.221 62.100 0.100 0.000 0.900 22 T CB 0.163 69.003 68.868 -0.047 0.000 1.132 22 T HN 1.023 nan 8.240 nan 0.000 0.531 23 G N 1.403 110.264 108.800 0.102 0.000 2.142 23 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.225 23 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.225 23 G C 0.054 174.991 174.900 0.062 0.000 1.015 23 G CA 0.071 45.219 45.100 0.080 0.000 0.716 23 G HN 0.926 nan 8.290 nan 0.000 0.508 24 S N -0.181 115.551 115.700 0.054 0.000 2.531 24 S HA 0.428 4.897 4.470 -0.001 0.000 0.279 24 S C 1.319 175.947 174.600 0.047 0.000 1.305 24 S CA 1.022 59.246 58.200 0.039 0.000 1.058 24 S CB -0.133 63.079 63.200 0.021 0.000 0.899 24 S HN 1.075 nan 8.310 nan 0.000 0.493 25 N N 0.845 119.575 118.700 0.051 0.000 2.901 25 N HA -0.141 4.598 4.740 -0.001 0.000 0.248 25 N C -1.106 174.445 175.510 0.068 0.000 1.044 25 N CA 0.676 53.760 53.050 0.057 0.000 0.847 25 N CB -1.355 37.158 38.487 0.043 0.000 1.127 25 N HN 0.310 nan 8.380 nan 0.000 0.562 26 V N 0.883 120.845 119.914 0.079 0.000 2.398 26 V HA 0.283 4.403 4.120 -0.001 0.000 0.286 26 V C 0.364 176.535 176.094 0.129 0.000 1.026 26 V CA -0.471 61.881 62.300 0.087 0.000 0.868 26 V CB 1.808 33.678 31.823 0.078 0.000 0.982 26 V HN 0.039 nan 8.190 nan 0.000 0.443 27 K N 3.941 124.420 120.400 0.131 0.000 2.264 27 K HA 0.626 4.945 4.320 -0.001 0.000 0.277 27 K C -1.109 175.581 176.600 0.151 0.000 1.067 27 K CA -0.379 56.016 56.287 0.181 0.000 0.900 27 K CB 1.590 34.101 32.500 0.018 0.000 1.124 27 K HN 0.518 nan 8.250 nan 0.000 0.469 28 V N 1.873 121.935 119.914 0.247 0.000 2.444 28 V HA 0.518 4.637 4.120 -0.001 0.000 0.294 28 V C -0.250 176.016 176.094 0.286 0.000 1.022 28 V CA -1.170 61.251 62.300 0.202 0.000 0.850 28 V CB 1.455 33.369 31.823 0.152 0.000 0.992 28 V HN 0.803 nan 8.190 nan 0.000 0.426 29 A N 4.280 127.241 122.820 0.235 0.000 2.292 29 A HA 0.795 5.115 4.320 -0.001 0.000 0.319 29 A C -0.418 177.283 177.584 0.196 0.000 1.206 29 A CA -0.518 51.688 52.037 0.282 0.000 0.835 29 A CB 1.193 20.386 19.000 0.321 0.000 1.164 29 A HN 0.802 nan 8.150 nan 0.000 0.505 30 V N 4.567 124.588 119.914 0.178 0.000 2.294 30 V HA 0.226 4.346 4.120 -0.001 0.000 0.272 30 V C -0.156 176.007 176.094 0.114 0.000 1.027 30 V CA 0.039 62.415 62.300 0.127 0.000 0.823 30 V CB 0.515 32.399 31.823 0.101 0.000 1.030 30 V HN 0.727 nan 8.190 nan 0.000 0.457 31 I N 5.241 125.882 120.570 0.119 0.000 2.256 31 I HA 0.383 4.553 4.170 -0.001 0.000 0.294 31 I C 0.261 176.445 176.117 0.111 0.000 1.127 31 I CA 0.668 62.034 61.300 0.111 0.000 1.247 31 I CB 0.060 38.128 38.000 0.113 0.000 1.460 31 I HN 0.657 nan 8.210 nan 0.000 0.511 32 D N 1.913 122.375 120.400 0.103 0.000 3.309 32 D HA 0.147 4.787 4.640 -0.001 0.000 0.335 32 D C 0.519 176.874 176.300 0.091 0.000 1.393 32 D CA -0.175 53.901 54.000 0.126 0.000 0.963 32 D CB 1.473 42.383 40.800 0.182 0.000 1.431 32 D HN 0.229 nan 8.370 nan 0.000 0.583 33 S N -0.125 115.636 115.700 0.102 0.000 2.786 33 S HA 0.447 4.917 4.470 -0.001 0.000 0.223 33 S C 0.993 175.606 174.600 0.021 0.000 0.956 33 S CA 0.800 59.038 58.200 0.063 0.000 0.961 33 S CB -0.464 62.785 63.200 0.082 0.000 0.784 33 S HN 0.930 nan 8.310 nan 0.000 0.519 34 G N 0.513 109.312 108.800 -0.000 0.000 2.631 34 G HA2 -0.038 3.922 3.960 -0.001 0.000 0.504 34 G HA3 -0.038 3.922 3.960 -0.001 0.000 0.504 34 G C -1.019 173.885 174.900 0.007 0.000 1.306 34 G CA -0.554 44.519 45.100 -0.045 0.000 0.897 34 G HN 0.569 nan 8.290 nan 0.000 0.520 35 I N -0.077 120.499 120.570 0.010 0.000 2.533 35 I HA 0.327 4.497 4.170 -0.001 0.000 0.290 35 I C -0.845 175.319 176.117 0.079 0.000 1.056 35 I CA -0.728 60.600 61.300 0.047 0.000 1.057 35 I CB 2.185 40.222 38.000 0.060 0.000 1.240 35 I HN 0.527 nan 8.210 nan 0.000 0.423 36 D N 3.648 124.086 120.400 0.062 0.000 2.455 36 D HA 0.054 4.693 4.640 -0.001 0.000 0.234 36 D C 1.322 177.670 176.300 0.080 0.000 1.224 36 D CA 0.047 54.091 54.000 0.074 0.000 0.999 36 D CB 0.774 41.613 40.800 0.065 0.000 1.072 36 D HN 0.559 nan 8.370 nan 0.000 0.514 37 S N 1.408 117.163 115.700 0.092 0.000 2.469 37 S HA -0.211 4.259 4.470 -0.001 0.000 0.238 37 S C 1.914 176.519 174.600 0.008 0.000 0.998 37 S CA 0.884 59.108 58.200 0.040 0.000 0.957 37 S CB -0.373 62.822 63.200 -0.008 0.000 0.764 37 S HN 0.390 nan 8.310 nan 0.000 0.514 38 S N 0.725 116.437 115.700 0.021 0.000 2.481 38 S HA -0.089 4.380 4.470 -0.001 0.000 0.231 38 S C 0.837 175.438 174.600 0.001 0.000 0.996 38 S CA -0.082 58.116 58.200 -0.004 0.000 0.942 38 S CB -0.925 62.266 63.200 -0.014 0.000 0.768 38 S HN 0.672 nan 8.310 nan 0.000 0.520 39 H N 4.223 123.258 119.070 -0.057 0.000 3.026 39 H HA 0.170 4.725 4.556 -0.001 0.000 0.289 39 H C -1.465 173.825 175.328 -0.064 0.000 1.022 39 H CA -1.376 54.624 56.048 -0.079 0.000 1.477 39 H CB 1.280 30.975 29.762 -0.113 0.000 1.510 39 H HN 0.194 nan 8.280 nan 0.000 0.535 40 P HA -0.199 nan 4.420 nan 0.000 0.217 40 P C 0.730 178.099 177.300 0.115 0.000 1.151 40 P CA 1.333 64.469 63.100 0.060 0.000 0.849 40 P CB 0.517 32.219 31.700 0.005 0.000 0.787 41 D N 0.287 120.830 120.400 0.237 0.000 2.103 41 D HA -0.044 4.596 4.640 -0.001 0.000 0.199 41 D C 1.123 177.442 176.300 0.032 0.000 0.978 41 D CA 0.497 54.577 54.000 0.133 0.000 0.829 41 D CB -0.908 39.980 40.800 0.146 0.000 0.981 41 D HN 0.250 nan 8.370 nan 0.000 0.464 42 L N 1.461 122.688 121.223 0.005 0.000 2.418 42 L HA 0.155 4.494 4.340 -0.001 0.000 0.274 42 L C 0.572 177.429 176.870 -0.021 0.000 1.135 42 L CA -0.130 54.688 54.840 -0.036 0.000 0.870 42 L CB -0.051 41.963 42.059 -0.075 0.000 1.154 42 L HN -0.067 nan 8.230 nan 0.000 0.462 43 N N 3.113 121.790 118.700 -0.038 0.000 2.511 43 N HA 0.427 5.166 4.740 -0.001 0.000 0.249 43 N C -1.335 174.133 175.510 -0.070 0.000 0.971 43 N CA -0.621 52.395 53.050 -0.056 0.000 0.938 43 N CB 1.294 39.749 38.487 -0.053 0.000 1.131 43 N HN 0.340 nan 8.380 nan 0.000 0.505 44 V N 3.285 123.148 119.914 -0.085 0.000 2.347 44 V HA 0.367 4.486 4.120 -0.001 0.000 0.280 44 V C 1.110 177.099 176.094 -0.175 0.000 1.021 44 V CA -0.546 61.707 62.300 -0.079 0.000 0.847 44 V CB 0.758 32.603 31.823 0.037 0.000 0.990 44 V HN 0.846 nan 8.190 nan 0.000 0.444 45 A N 3.628 126.266 122.820 -0.303 0.000 2.067 45 A HA 0.608 4.928 4.320 -0.001 0.000 0.217 45 A C 1.161 178.554 177.584 -0.318 0.000 1.156 45 A CA 1.143 52.939 52.037 -0.402 0.000 0.683 45 A CB -0.107 18.538 19.000 -0.591 0.000 0.808 45 A HN 1.350 nan 8.150 nan 0.000 0.455 46 G N -4.008 104.695 108.800 -0.161 0.000 2.317 46 G HA2 0.592 4.551 3.960 -0.001 0.000 0.293 46 G HA3 0.592 4.551 3.960 -0.001 0.000 0.293 46 G C -0.310 174.887 174.900 0.495 0.000 1.287 46 G CA 0.055 45.345 45.100 0.316 0.000 0.850 46 G HN 1.630 nan 8.290 nan 0.000 0.515 47 G N -1.907 107.123 108.800 0.383 0.000 2.345 47 G HA2 0.778 4.738 3.960 -0.001 0.000 0.285 47 G HA3 0.778 4.738 3.960 -0.001 0.000 0.285 47 G C -0.953 173.585 174.900 -0.602 0.000 1.297 47 G CA 1.067 46.014 45.100 -0.255 0.000 0.875 47 G HN 2.554 nan 8.290 nan 0.000 0.506 48 A N -1.287 120.980 122.820 -0.923 0.000 2.599 48 A HA 0.902 5.222 4.320 -0.001 0.000 0.294 48 A C -0.639 176.409 177.584 -0.894 0.000 1.055 48 A CA 0.577 52.048 52.037 -0.944 0.000 0.683 48 A CB 1.257 19.455 19.000 -1.338 0.000 1.278 48 A HN 2.066 nan 8.150 nan 0.000 0.412 49 S N -0.329 114.837 115.700 -0.890 0.000 2.501 49 S HA 0.783 5.253 4.470 -0.001 0.000 0.301 49 S C -0.730 173.255 174.600 -1.025 0.000 1.096 49 S CA -0.362 57.405 58.200 -0.721 0.000 1.063 49 S CB 0.306 63.213 63.200 -0.489 0.000 1.042 49 S HN 0.676 nan 8.310 nan 0.000 0.494 50 F N 2.323 122.123 119.950 -0.250 0.000 2.729 50 F HA 0.330 4.857 4.527 -0.000 0.000 0.315 50 F C 0.116 175.587 175.800 -0.548 0.000 1.102 50 F CA -0.315 57.539 58.000 -0.243 0.000 1.204 50 F CB 0.656 39.622 39.000 -0.055 0.000 1.052 50 F HN 0.259 nan 8.300 nan 0.000 0.551 51 V N 3.186 122.766 119.914 -0.557 0.000 2.353 51 V HA 0.127 4.247 4.120 -0.001 0.000 0.264 51 V C -1.475 174.246 176.094 -0.622 0.000 1.049 51 V CA -1.252 60.518 62.300 -0.884 0.000 0.896 51 V CB 0.848 32.336 31.823 -0.558 0.000 1.025 51 V HN -0.027 nan 8.190 nan 0.000 0.475 52 P HA -0.146 nan 4.420 nan 0.000 0.218 52 P C 1.680 178.837 177.300 -0.238 0.000 1.148 52 P CA 1.568 64.462 63.100 -0.343 0.000 0.822 52 P CB 0.196 31.756 31.700 -0.234 0.000 0.784 53 S N -1.909 113.646 115.700 -0.242 0.000 2.528 53 S HA 0.039 4.509 4.470 -0.001 0.000 0.219 53 S C 0.695 175.207 174.600 -0.147 0.000 0.985 53 S CA 0.170 58.282 58.200 -0.147 0.000 0.914 53 S CB -0.569 62.578 63.200 -0.088 0.000 0.776 53 S HN 0.138 nan 8.310 nan 0.000 0.526 54 E N 1.918 121.999 120.200 -0.200 0.000 2.593 54 E HA 0.205 4.555 4.350 -0.001 0.000 0.232 54 E C 0.474 176.948 176.600 -0.209 0.000 1.026 54 E CA -0.098 56.199 56.400 -0.172 0.000 0.772 54 E CB 1.226 30.836 29.700 -0.150 0.000 1.310 54 E HN 0.501 nan 8.360 nan 0.000 0.413 55 T N -0.032 114.415 114.554 -0.178 0.000 2.962 55 T HA -0.134 4.215 4.350 -0.001 0.000 0.270 55 T C 0.820 175.396 174.700 -0.207 0.000 1.088 55 T CA 0.633 62.619 62.100 -0.190 0.000 1.127 55 T CB -0.045 68.740 68.868 -0.138 0.000 0.883 55 T HN 0.098 nan 8.240 nan 0.000 0.493 56 N N 2.394 120.988 118.700 -0.177 0.000 2.437 56 N HA 0.348 5.087 4.740 -0.001 0.000 0.259 56 N C -1.858 173.492 175.510 -0.266 0.000 0.983 56 N CA -2.634 50.312 53.050 -0.174 0.000 0.937 56 N CB 2.047 40.499 38.487 -0.058 0.000 1.122 56 N HN -0.041 nan 8.380 nan 0.000 0.499 57 P HA -0.027 nan 4.420 nan 0.000 0.222 57 P C 0.350 177.343 177.300 -0.511 0.000 1.153 57 P CA 1.005 63.728 63.100 -0.627 0.000 0.798 57 P CB -0.029 31.078 31.700 -0.989 0.000 0.796 58 F N -0.422 119.477 119.950 -0.084 0.000 2.811 58 F HA 0.234 4.760 4.527 -0.002 0.000 0.301 58 F C 1.363 177.136 175.800 -0.045 0.000 1.151 58 F CA -0.044 57.920 58.000 -0.061 0.000 1.412 58 F CB -0.624 38.341 39.000 -0.059 0.000 1.113 58 F HN -0.045 nan 8.300 nan 0.000 0.579 59 Q N 1.455 121.278 119.800 0.038 0.000 2.333 59 Q HA 0.201 4.540 4.340 -0.001 0.000 0.268 59 Q C -1.527 174.469 176.000 -0.005 0.000 1.007 59 Q CA -0.582 55.232 55.803 0.019 0.000 0.810 59 Q CB 1.437 30.177 28.738 0.004 0.000 1.264 59 Q HN 0.086 nan 8.270 nan 0.000 0.452 60 D N 3.202 123.611 120.400 0.016 0.000 2.472 60 D HA 0.173 4.813 4.640 -0.001 0.000 0.234 60 D C 0.014 176.327 176.300 0.022 0.000 1.088 60 D CA -0.340 53.672 54.000 0.020 0.000 0.882 60 D CB 0.647 41.468 40.800 0.034 0.000 1.037 60 D HN 0.491 nan 8.370 nan 0.000 0.520 61 N N 3.011 121.719 118.700 0.013 0.000 2.515 61 N HA -0.098 4.642 4.740 -0.001 0.000 0.185 61 N C 0.958 176.483 175.510 0.025 0.000 1.109 61 N CA 0.135 53.193 53.050 0.014 0.000 0.903 61 N CB 0.230 38.719 38.487 0.003 0.000 0.969 61 N HN 0.499 nan 8.380 nan 0.000 0.450 62 N N 0.694 119.418 118.700 0.040 0.000 2.420 62 N HA -0.097 4.643 4.740 -0.001 0.000 0.185 62 N C 0.671 176.219 175.510 0.065 0.000 1.033 62 N CA 1.743 54.826 53.050 0.054 0.000 0.879 62 N CB 0.485 39.013 38.487 0.068 0.000 1.071 62 N HN 0.170 nan 8.380 nan 0.000 0.437 63 S N -2.026 113.721 115.700 0.077 0.000 1.538 63 S HA -0.163 4.307 4.470 -0.001 0.000 0.249 63 S C 1.173 175.831 174.600 0.097 0.000 0.938 63 S CA 0.575 58.821 58.200 0.076 0.000 1.162 63 S CB -2.017 61.218 63.200 0.058 0.000 1.368 63 S HN 0.513 nan 8.310 nan 0.000 0.522 64 H N 2.025 121.115 119.070 0.033 0.000 2.257 64 H HA -0.111 4.444 4.556 -0.001 0.000 0.292 64 H C 2.380 177.749 175.328 0.067 0.000 1.075 64 H CA 2.929 59.001 56.048 0.039 0.000 1.212 64 H CB -1.042 28.733 29.762 0.023 0.000 1.354 64 H HN 0.671 nan 8.280 nan 0.000 0.497 65 G N -0.940 107.956 108.800 0.161 0.000 2.442 65 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.219 65 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.219 65 G C 1.796 176.720 174.900 0.040 0.000 1.141 65 G CA 1.446 46.606 45.100 0.101 0.000 0.763 65 G HN 0.453 nan 8.290 nan 0.000 0.554 66 T N -0.367 114.208 114.554 0.035 0.000 2.777 66 T HA -0.093 4.257 4.350 -0.001 0.000 0.266 66 T C 2.026 176.703 174.700 -0.038 0.000 1.040 66 T CA 1.147 63.243 62.100 -0.006 0.000 1.141 66 T CB -0.374 68.497 68.868 0.005 0.000 0.868 66 T HN 0.383 nan 8.240 nan 0.000 0.444 67 H N 0.872 119.884 119.070 -0.096 0.000 2.321 67 H HA -0.045 4.511 4.556 -0.001 0.000 0.300 67 H C 2.226 177.487 175.328 -0.112 0.000 1.087 67 H CA 1.476 57.459 56.048 -0.108 0.000 1.319 67 H CB -0.254 29.439 29.762 -0.115 0.000 1.379 67 H HN 0.172 nan 8.280 nan 0.000 0.501 68 V N 1.234 121.143 119.914 -0.008 0.000 2.261 68 V HA -0.249 3.870 4.120 -0.001 0.000 0.246 68 V C 3.072 179.142 176.094 -0.041 0.000 1.047 68 V CA 1.656 63.941 62.300 -0.024 0.000 1.015 68 V CB -1.304 30.501 31.823 -0.029 0.000 0.642 68 V HN 0.529 nan 8.190 nan 0.000 0.446 69 A N 0.777 123.575 122.820 -0.036 0.000 1.940 69 A HA -0.119 4.200 4.320 -0.001 0.000 0.219 69 A C 2.433 179.965 177.584 -0.086 0.000 1.176 69 A CA 2.029 54.043 52.037 -0.037 0.000 0.631 69 A CB -1.328 17.659 19.000 -0.022 0.000 0.814 69 A HN 0.551 nan 8.150 nan 0.000 0.446 70 G N -1.055 107.657 108.800 -0.147 0.000 2.442 70 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.219 70 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.219 70 G C 1.560 176.358 174.900 -0.169 0.000 1.141 70 G CA 1.708 46.693 45.100 -0.190 0.000 0.763 70 G HN 0.452 nan 8.290 nan 0.000 0.554 71 T N 0.756 115.195 114.554 -0.191 0.000 2.777 71 T HA -0.080 4.270 4.350 -0.001 0.000 0.266 71 T C 2.564 177.149 174.700 -0.191 0.000 1.040 71 T CA 1.120 63.081 62.100 -0.231 0.000 1.141 71 T CB -0.247 68.460 68.868 -0.269 0.000 0.868 71 T HN 0.075 nan 8.240 nan 0.000 0.444 72 V N 1.876 121.725 119.914 -0.107 0.000 2.287 72 V HA -0.155 3.965 4.120 -0.001 0.000 0.248 72 V C 2.503 178.577 176.094 -0.034 0.000 1.053 72 V CA 1.611 63.883 62.300 -0.046 0.000 1.027 72 V CB -0.805 31.019 31.823 0.001 0.000 0.646 72 V HN 0.439 nan 8.190 nan 0.000 0.447 73 L N -0.102 121.093 121.223 -0.046 0.000 2.083 73 L HA -0.021 4.318 4.340 -0.001 0.000 0.209 73 L C 1.729 178.571 176.870 -0.046 0.000 1.083 73 L CA 0.947 55.761 54.840 -0.043 0.000 0.752 73 L CB -0.772 41.260 42.059 -0.045 0.000 0.899 73 L HN 0.355 nan 8.230 nan 0.000 0.433 85 A N 1.892 124.767 122.820 0.091 0.000 2.802 85 A HA 0.705 5.025 4.320 -0.001 0.000 0.344 85 A C -1.533 176.051 177.584 -0.001 0.000 1.215 85 A CA -1.003 51.075 52.037 0.068 0.000 0.821 85 A CB 0.523 19.569 19.000 0.078 0.000 1.099 85 A HN 0.302 nan 8.150 nan 0.000 0.479 86 P HA -0.108 nan 4.420 nan 0.000 0.220 86 P C 0.982 178.246 177.300 -0.061 0.000 1.148 86 P CA 1.398 64.440 63.100 -0.097 0.000 0.803 86 P CB 0.215 31.806 31.700 -0.183 0.000 0.782 87 S N -0.943 114.731 115.700 -0.043 0.000 2.575 87 S HA 0.344 4.814 4.470 -0.001 0.000 0.215 87 S C 1.132 175.738 174.600 0.010 0.000 0.966 87 S CA -0.226 57.962 58.200 -0.019 0.000 0.911 87 S CB -0.346 62.842 63.200 -0.021 0.000 0.780 87 S HN 0.214 nan 8.310 nan 0.000 0.514 88 A N 1.771 124.606 122.820 0.023 0.000 2.407 88 A HA 0.508 4.827 4.320 -0.001 0.000 0.248 88 A C 0.353 177.971 177.584 0.057 0.000 1.082 88 A CA -0.319 51.751 52.037 0.054 0.000 0.785 88 A CB 0.224 19.263 19.000 0.065 0.000 1.020 88 A HN 0.238 nan 8.150 nan 0.000 0.489 89 S N 1.401 117.163 115.700 0.104 0.000 2.416 89 S HA 0.352 4.822 4.470 -0.001 0.000 0.287 89 S C -0.296 174.400 174.600 0.160 0.000 1.139 89 S CA -0.204 58.059 58.200 0.105 0.000 1.058 89 S CB -0.047 63.267 63.200 0.191 0.000 0.967 89 S HN 0.519 nan 8.310 nan 0.000 0.495 90 L N 4.501 125.725 121.223 0.003 0.000 2.312 90 L HA 0.470 4.809 4.340 -0.001 0.000 0.281 90 L C -1.259 175.568 176.870 -0.071 0.000 1.070 90 L CA -0.074 54.799 54.840 0.055 0.000 0.805 90 L CB 0.406 42.481 42.059 0.028 0.000 1.174 90 L HN 0.547 nan 8.230 nan 0.000 0.434 91 Y N 2.997 123.393 120.300 0.161 0.000 2.373 91 Y HA 0.656 5.205 4.550 -0.001 0.000 0.336 91 Y C 0.105 176.075 175.900 0.116 0.000 0.979 91 Y CA -0.996 57.230 58.100 0.211 0.000 1.080 91 Y CB 1.795 40.478 38.460 0.372 0.000 1.190 91 Y HN 0.592 nan 8.280 nan 0.000 0.446 92 A N 3.106 126.007 122.820 0.136 0.000 2.252 92 A HA 0.687 5.006 4.320 -0.001 0.000 0.309 92 A C -1.029 176.429 177.584 -0.211 0.000 1.285 92 A CA -0.577 51.441 52.037 -0.031 0.000 0.900 92 A CB 0.143 19.090 19.000 -0.089 0.000 1.157 92 A HN 0.533 nan 8.150 nan 0.000 0.536 93 V N 4.522 124.369 119.914 -0.112 0.000 2.293 93 V HA 0.229 4.348 4.120 -0.001 0.000 0.275 93 V C 0.304 176.358 176.094 -0.066 0.000 1.021 93 V CA -0.625 61.592 62.300 -0.139 0.000 0.815 93 V CB 1.110 32.947 31.823 0.024 0.000 1.025 93 V HN 0.842 nan 8.190 nan 0.000 0.448 94 K N 3.527 123.832 120.400 -0.159 0.000 2.284 94 K HA 0.319 4.639 4.320 -0.001 0.000 0.287 94 K C 0.612 177.221 176.600 0.016 0.000 1.081 94 K CA 0.039 56.263 56.287 -0.104 0.000 0.910 94 K CB 1.413 33.790 32.500 -0.206 0.000 1.088 94 K HN 0.661 nan 8.250 nan 0.000 0.478 95 V N 2.359 122.336 119.914 0.105 0.000 3.473 95 V HA 0.254 4.373 4.120 -0.001 0.000 0.253 95 V C 0.370 176.648 176.094 0.307 0.000 1.340 95 V CA -0.224 62.221 62.300 0.240 0.000 1.103 95 V CB 0.041 32.006 31.823 0.236 0.000 0.881 95 V HN 0.386 nan 8.190 nan 0.000 0.451 96 L N 1.678 123.011 121.223 0.184 0.000 2.344 96 L HA 0.886 5.226 4.340 -0.001 0.000 0.272 96 L C 0.850 177.792 176.870 0.118 0.000 1.035 96 L CA 0.024 54.971 54.840 0.178 0.000 0.807 96 L CB 1.189 43.304 42.059 0.092 0.000 1.237 96 L HN 0.252 nan 8.230 nan 0.000 0.442 97 G N -0.198 108.687 108.800 0.141 0.000 2.568 97 G HA2 0.475 4.434 3.960 -0.001 0.000 0.293 97 G HA3 0.475 4.434 3.960 -0.001 0.000 0.293 97 G C 0.780 175.709 174.900 0.049 0.000 1.347 97 G CA -0.010 45.132 45.100 0.070 0.000 1.039 97 G HN 0.762 nan 8.290 nan 0.000 0.523 98 A N -0.311 122.528 122.820 0.031 0.000 2.024 98 A HA -0.085 4.235 4.320 -0.001 0.000 0.220 98 A C 1.891 179.492 177.584 0.028 0.000 1.164 98 A CA 2.374 54.426 52.037 0.025 0.000 0.643 98 A CB -0.491 18.518 19.000 0.015 0.000 0.806 98 A HN 0.644 nan 8.150 nan 0.000 0.451 99 D N -2.317 118.104 120.400 0.035 0.000 2.317 99 D HA 0.209 4.848 4.640 -0.001 0.000 0.211 99 D C 1.332 177.640 176.300 0.013 0.000 0.966 99 D CA 1.220 55.236 54.000 0.027 0.000 0.876 99 D CB -0.649 40.170 40.800 0.032 0.000 0.927 99 D HN 0.864 nan 8.370 nan 0.000 0.519 100 G N -0.056 108.751 108.800 0.012 0.000 2.195 100 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.246 100 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.246 100 G C 0.342 175.229 174.900 -0.022 0.000 0.984 100 G CA 0.468 45.547 45.100 -0.034 0.000 0.633 100 G HN 0.902 nan 8.290 nan 0.000 0.525 101 S N -0.331 115.386 115.700 0.028 0.000 2.617 101 S HA 0.859 5.329 4.470 -0.001 0.000 0.283 101 S C 0.187 174.854 174.600 0.112 0.000 1.189 101 S CA 0.482 58.706 58.200 0.040 0.000 1.036 101 S CB 2.387 65.598 63.200 0.018 0.000 1.014 101 S HN 1.891 nan 8.310 nan 0.000 0.522 102 G N 1.076 109.914 108.800 0.064 0.000 2.718 102 G HA2 0.512 4.472 3.960 -0.001 0.000 0.295 102 G HA3 0.512 4.472 3.960 -0.001 0.000 0.295 102 G C -1.586 173.168 174.900 -0.242 0.000 1.421 102 G CA -0.806 44.331 45.100 0.062 0.000 0.902 102 G HN 0.604 nan 8.290 nan 0.000 0.501 103 Q N 0.146 119.439 119.800 -0.845 0.000 2.340 103 Q HA 0.213 4.553 4.340 -0.001 0.000 0.249 103 Q C 0.573 176.420 176.000 -0.256 0.000 0.957 103 Q CA -0.578 54.730 55.803 -0.824 0.000 0.882 103 Q CB 1.020 28.822 28.738 -1.560 0.000 1.235 103 Q HN 0.608 nan 8.270 nan 0.000 0.439 104 Y N 0.912 121.034 120.300 -0.298 0.000 2.207 104 Y HA -0.274 4.275 4.550 -0.001 0.000 0.287 104 Y C 2.429 178.270 175.900 -0.099 0.000 1.156 104 Y CA 1.715 59.729 58.100 -0.144 0.000 1.182 104 Y CB -0.558 37.836 38.460 -0.110 0.000 0.979 104 Y HN 0.691 nan 8.280 nan 0.000 0.521 105 S N -1.136 114.561 115.700 -0.004 0.000 2.368 105 S HA -0.178 4.292 4.470 -0.001 0.000 0.224 105 S C 1.838 176.529 174.600 0.150 0.000 1.029 105 S CA 1.137 59.362 58.200 0.042 0.000 0.988 105 S CB -0.936 62.295 63.200 0.052 0.000 0.838 105 S HN 0.467 nan 8.310 nan 0.000 0.462 106 W N 1.943 123.271 121.300 0.046 0.000 2.355 106 W HA 0.140 4.800 4.660 -0.001 0.000 0.309 106 W C 2.231 178.746 176.519 -0.006 0.000 1.206 106 W CA -0.365 57.018 57.345 0.063 0.000 1.284 106 W CB -1.562 27.964 29.460 0.111 0.000 1.145 106 W HN 0.336 nan 8.180 nan 0.000 0.502 107 I N 0.276 120.945 120.570 0.166 0.000 2.127 107 I HA -0.321 3.848 4.170 -0.001 0.000 0.241 107 I C 2.364 178.461 176.117 -0.033 0.000 1.075 107 I CA 1.606 62.929 61.300 0.039 0.000 1.334 107 I CB -0.919 37.050 38.000 -0.052 0.000 1.040 107 I HN -0.196 nan 8.210 nan 0.000 0.405 108 I N 0.974 121.516 120.570 -0.046 0.000 2.163 108 I HA -0.313 3.857 4.170 -0.001 0.000 0.243 108 I C 2.272 178.307 176.117 -0.138 0.000 1.085 108 I CA 1.414 62.672 61.300 -0.070 0.000 1.347 108 I CB -0.601 37.375 38.000 -0.040 0.000 1.044 108 I HN 0.305 nan 8.210 nan 0.000 0.408 109 N N 1.020 119.581 118.700 -0.231 0.000 2.104 109 N HA -0.142 4.597 4.740 -0.001 0.000 0.190 109 N C 1.935 176.928 175.510 -0.862 0.000 1.024 109 N CA 1.704 54.400 53.050 -0.589 0.000 0.853 109 N CB -0.801 37.258 38.487 -0.712 0.000 1.008 109 N HN 0.477 nan 8.380 nan 0.000 0.424 110 G N 1.175 109.648 108.800 -0.546 0.000 2.408 110 G HA2 -0.144 3.816 3.960 -0.001 0.000 0.217 110 G HA3 -0.144 3.816 3.960 -0.001 0.000 0.217 110 G C 1.706 176.639 174.900 0.055 0.000 1.150 110 G CA 0.360 45.390 45.100 -0.116 0.000 0.776 110 G HN 0.248 nan 8.290 nan 0.000 0.542 111 I N 0.528 121.093 120.570 -0.009 0.000 2.202 111 I HA -0.103 4.067 4.170 -0.001 0.000 0.242 111 I C 2.725 178.850 176.117 0.013 0.000 1.091 111 I CA 1.032 62.343 61.300 0.018 0.000 1.368 111 I CB -0.114 37.880 38.000 -0.010 0.000 1.058 111 I HN 0.060 nan 8.210 nan 0.000 0.410 112 E N -0.093 120.088 120.200 -0.033 0.000 2.077 112 E HA -0.277 4.073 4.350 -0.001 0.000 0.193 112 E C 1.842 178.445 176.600 0.006 0.000 0.989 112 E CA 1.431 57.809 56.400 -0.036 0.000 0.800 112 E CB -0.421 29.238 29.700 -0.068 0.000 0.746 112 E HN 0.614 nan 8.360 nan 0.000 0.452 113 W N 1.700 122.943 121.300 -0.096 0.000 2.354 113 W HA -0.208 4.453 4.660 0.001 0.000 0.315 113 W C 2.505 179.032 176.519 0.013 0.000 1.206 113 W CA 2.586 59.946 57.345 0.026 0.000 1.290 113 W CB -0.397 29.190 29.460 0.212 0.000 1.152 113 W HN 0.060 nan 8.180 nan 0.000 0.489 114 A N 0.226 123.145 122.820 0.165 0.000 1.940 114 A HA -0.211 4.109 4.320 -0.001 0.000 0.219 114 A C 1.903 179.382 177.584 -0.175 0.000 1.176 114 A CA 2.185 54.216 52.037 -0.011 0.000 0.631 114 A CB -0.992 18.100 19.000 0.153 0.000 0.814 114 A HN 0.423 nan 8.150 nan 0.000 0.446 115 I N -0.284 120.214 120.570 -0.121 0.000 2.110 115 I HA -0.221 3.948 4.170 -0.001 0.000 0.236 115 I C 2.957 178.965 176.117 -0.182 0.000 1.068 115 I CA 1.236 62.465 61.300 -0.119 0.000 1.333 115 I CB -0.489 37.467 38.000 -0.073 0.000 1.054 115 I HN 0.288 nan 8.210 nan 0.000 0.402 116 A N 0.508 123.205 122.820 -0.204 0.000 1.986 116 A HA -0.210 4.110 4.320 -0.001 0.000 0.220 116 A C 1.885 179.267 177.584 -0.336 0.000 1.171 116 A CA 1.939 53.840 52.037 -0.227 0.000 0.640 116 A CB -0.739 18.148 19.000 -0.189 0.000 0.811 116 A HN 0.518 nan 8.150 nan 0.000 0.451 117 N N 0.153 118.524 118.700 -0.548 0.000 2.322 117 N HA -0.014 4.725 4.740 -0.001 0.000 0.194 117 N C -0.587 174.639 175.510 -0.474 0.000 1.126 117 N CA 0.673 53.320 53.050 -0.672 0.000 0.845 117 N CB -0.274 37.367 38.487 -1.410 0.000 0.976 117 N HN 0.673 nan 8.380 nan 0.000 0.475 118 N N -0.029 118.481 118.700 -0.317 0.000 2.754 118 N HA -0.158 4.582 4.740 -0.001 0.000 0.248 118 N C -0.581 174.806 175.510 -0.205 0.000 1.093 118 N CA 0.361 53.285 53.050 -0.210 0.000 0.699 118 N CB -1.049 37.352 38.487 -0.143 0.000 1.016 118 N HN 0.172 nan 8.380 nan 0.000 0.552 119 M N 0.559 120.021 119.600 -0.229 0.000 2.245 119 M HA 0.047 4.526 4.480 -0.001 0.000 0.344 119 M C 1.173 177.436 176.300 -0.061 0.000 1.170 119 M CA 0.640 55.848 55.300 -0.154 0.000 1.135 119 M CB 0.301 32.841 32.600 -0.100 0.000 1.574 119 M HN 0.127 nan 8.290 nan 0.000 0.452 120 D N 1.409 121.798 120.400 -0.018 0.000 2.216 120 D HA 0.101 4.741 4.640 -0.001 0.000 0.208 120 D C 0.153 176.478 176.300 0.041 0.000 0.960 120 D CA 1.050 55.061 54.000 0.019 0.000 0.861 120 D CB 0.638 41.461 40.800 0.038 0.000 0.985 120 D HN 0.327 nan 8.370 nan 0.000 0.493 121 V N 1.304 121.251 119.914 0.055 0.000 2.760 121 V HA 0.407 4.526 4.120 -0.001 0.000 0.309 121 V C -0.377 175.767 176.094 0.083 0.000 1.077 121 V CA -0.790 61.553 62.300 0.071 0.000 0.910 121 V CB 2.757 34.630 31.823 0.082 0.000 1.008 121 V HN -0.132 nan 8.190 nan 0.000 0.424 122 I N 3.231 123.849 120.570 0.080 0.000 2.474 122 I HA 0.474 4.643 4.170 -0.001 0.000 0.294 122 I C -0.380 175.791 176.117 0.091 0.000 1.005 122 I CA -0.303 61.053 61.300 0.093 0.000 1.113 122 I CB 1.929 39.979 38.000 0.083 0.000 1.289 122 I HN 0.694 nan 8.210 nan 0.000 0.436 123 N N 6.533 125.294 118.700 0.102 0.000 2.372 123 N HA 0.603 5.342 4.740 -0.001 0.000 0.285 123 N C -1.334 174.236 175.510 0.099 0.000 1.008 123 N CA -0.477 52.631 53.050 0.097 0.000 0.880 123 N CB 1.274 39.819 38.487 0.096 0.000 1.239 123 N HN 0.491 nan 8.380 nan 0.000 0.484 124 M N 2.379 122.034 119.600 0.091 0.000 1.987 124 M HA 0.223 4.703 4.480 -0.001 0.000 0.298 124 M C -0.476 175.884 176.300 0.099 0.000 0.892 124 M CA -0.344 55.008 55.300 0.088 0.000 0.885 124 M CB 1.405 34.044 32.600 0.064 0.000 1.469 124 M HN 0.409 nan 8.290 nan 0.000 0.389 125 S N 3.530 119.313 115.700 0.138 0.000 2.849 125 S HA 0.375 4.845 4.470 -0.001 0.000 0.244 125 S C -0.450 174.266 174.600 0.194 0.000 1.297 125 S CA -0.433 57.882 58.200 0.191 0.000 1.241 125 S CB -0.811 62.528 63.200 0.232 0.000 0.958 125 S HN 0.545 nan 8.310 nan 0.000 0.489 126 L N -2.524 118.756 121.223 0.096 0.000 2.415 126 L HA 1.090 5.430 4.340 -0.001 0.000 0.256 126 L C -0.445 176.445 176.870 0.034 0.000 1.010 126 L CA -0.766 54.097 54.840 0.038 0.000 0.826 126 L CB 1.291 43.364 42.059 0.024 0.000 1.405 126 L HN 0.031 nan 8.230 nan 0.000 0.410 127 G N -1.004 107.816 108.800 0.034 0.000 2.655 127 G HA2 0.642 4.602 3.960 -0.001 0.000 0.296 127 G HA3 0.642 4.602 3.960 -0.001 0.000 0.296 127 G C -1.404 173.556 174.900 0.101 0.000 1.485 127 G CA -0.115 45.018 45.100 0.055 0.000 0.869 127 G HN 1.001 nan 8.290 nan 0.000 0.540 128 G N 0.034 108.944 108.800 0.182 0.000 2.537 128 G HA2 0.785 4.744 3.960 -0.001 0.000 0.308 128 G HA3 0.785 4.744 3.960 -0.001 0.000 0.308 128 G C -1.414 173.622 174.900 0.227 0.000 1.237 128 G CA -1.333 43.904 45.100 0.229 0.000 0.968 128 G HN 0.407 nan 8.290 nan 0.000 0.481 129 P HA 0.033 nan 4.420 nan 0.000 0.221 129 P C 0.861 178.254 177.300 0.156 0.000 1.155 129 P CA 0.609 63.788 63.100 0.132 0.000 0.812 129 P CB 0.336 32.065 31.700 0.049 0.000 0.801 130 S N -1.127 114.565 115.700 -0.014 0.000 2.621 130 S HA 0.740 5.210 4.470 -0.001 0.000 0.302 130 S C 0.294 174.558 174.600 -0.560 0.000 1.093 130 S CA -0.513 57.520 58.200 -0.279 0.000 1.017 130 S CB 1.881 64.945 63.200 -0.227 0.000 1.077 130 S HN 0.169 nan 8.310 nan 0.000 0.517 131 G N 0.298 108.494 108.800 -1.007 0.000 2.705 131 G HA2 0.726 4.686 3.960 -0.001 0.000 0.299 131 G HA3 0.726 4.686 3.960 -0.001 0.000 0.299 131 G C -0.701 174.129 174.900 -0.117 0.000 1.315 131 G CA -0.593 44.090 45.100 -0.694 0.000 1.045 131 G HN 1.527 nan 8.290 nan 0.000 0.517 132 S N -2.349 113.426 115.700 0.125 0.000 2.579 132 S HA 0.623 5.092 4.470 -0.001 0.000 0.272 132 S C 0.808 175.450 174.600 0.069 0.000 1.141 132 S CA 0.216 58.472 58.200 0.093 0.000 0.843 132 S CB 1.506 64.794 63.200 0.147 0.000 1.122 132 S HN 1.456 nan 8.310 nan 0.000 0.468 133 A N 1.536 124.367 122.820 0.018 0.000 1.933 133 A HA 0.280 4.600 4.320 -0.001 0.000 0.218 133 A C 2.266 179.824 177.584 -0.044 0.000 1.175 133 A CA 1.808 53.832 52.037 -0.022 0.000 0.628 133 A CB -1.507 17.483 19.000 -0.018 0.000 0.814 133 A HN 1.540 nan 8.150 nan 0.000 0.444 134 A N -0.572 122.240 122.820 -0.014 0.000 1.933 134 A HA -0.026 4.293 4.320 -0.001 0.000 0.218 134 A C 2.117 179.684 177.584 -0.028 0.000 1.175 134 A CA 1.697 53.725 52.037 -0.015 0.000 0.628 134 A CB -0.569 18.436 19.000 0.010 0.000 0.814 134 A HN 0.575 nan 8.150 nan 0.000 0.444 135 L N -0.157 121.065 121.223 -0.000 0.000 1.994 135 L HA -0.131 4.209 4.340 -0.001 0.000 0.208 135 L C 2.345 179.136 176.870 -0.131 0.000 1.071 135 L CA 2.538 57.370 54.840 -0.014 0.000 0.745 135 L CB -0.509 41.582 42.059 0.054 0.000 0.892 135 L HN 0.409 nan 8.230 nan 0.000 0.431 136 K N -1.033 119.162 120.400 -0.340 0.000 2.057 136 K HA -0.166 4.154 4.320 -0.001 0.000 0.207 136 K C 1.990 178.403 176.600 -0.311 0.000 1.049 136 K CA 1.227 57.121 56.287 -0.654 0.000 0.931 136 K CB -0.214 31.807 32.500 -0.799 0.000 0.714 136 K HN 0.464 nan 8.250 nan 0.000 0.440 137 A N 1.151 123.861 122.820 -0.184 0.000 1.883 137 A HA -0.166 4.153 4.320 -0.001 0.000 0.217 137 A C 2.312 179.840 177.584 -0.093 0.000 1.186 137 A CA 2.023 53.991 52.037 -0.114 0.000 0.624 137 A CB -0.821 18.132 19.000 -0.078 0.000 0.822 137 A HN 0.459 nan 8.150 nan 0.000 0.444 138 A N -0.037 122.732 122.820 -0.085 0.000 1.865 138 A HA -0.067 4.253 4.320 -0.001 0.000 0.217 138 A C 2.394 179.945 177.584 -0.055 0.000 1.191 138 A CA 2.803 54.803 52.037 -0.063 0.000 0.623 138 A CB -1.438 17.529 19.000 -0.055 0.000 0.826 138 A HN 1.166 nan 8.150 nan 0.000 0.444 139 V N -1.431 118.446 119.914 -0.062 0.000 2.295 139 V HA -0.226 3.893 4.120 -0.001 0.000 0.246 139 V C 1.861 177.931 176.094 -0.041 0.000 1.049 139 V CA 2.519 64.799 62.300 -0.033 0.000 1.024 139 V CB -1.296 30.537 31.823 0.017 0.000 0.648 139 V HN 0.395 nan 8.190 nan 0.000 0.447 140 D N 0.351 120.704 120.400 -0.078 0.000 2.182 140 D HA -0.142 4.498 4.640 -0.001 0.000 0.201 140 D C 2.129 178.401 176.300 -0.047 0.000 0.986 140 D CA 1.797 55.758 54.000 -0.066 0.000 0.847 140 D CB -0.299 40.445 40.800 -0.094 0.000 0.942 140 D HN 0.592 nan 8.370 nan 0.000 0.467 141 K N 0.286 120.657 120.400 -0.049 0.000 2.103 141 K HA -0.014 4.306 4.320 -0.001 0.000 0.204 141 K C 1.969 178.550 176.600 -0.032 0.000 1.052 141 K CA 0.960 57.224 56.287 -0.040 0.000 0.945 141 K CB 0.019 32.494 32.500 -0.042 0.000 0.722 141 K HN 0.047 nan 8.250 nan 0.000 0.443 142 A N 0.760 123.564 122.820 -0.027 0.000 1.902 142 A HA -0.112 4.207 4.320 -0.001 0.000 0.217 142 A C 2.185 179.761 177.584 -0.013 0.000 1.181 142 A CA 1.663 53.690 52.037 -0.018 0.000 0.623 142 A CB -0.599 18.397 19.000 -0.006 0.000 0.818 142 A HN 0.160 nan 8.150 nan 0.000 0.443 143 V N -0.105 119.803 119.914 -0.011 0.000 2.295 143 V HA -0.230 3.889 4.120 -0.001 0.000 0.246 143 V C 3.011 179.097 176.094 -0.014 0.000 1.049 143 V CA 1.879 64.174 62.300 -0.009 0.000 1.024 143 V CB -1.480 30.340 31.823 -0.005 0.000 0.648 143 V HN 0.587 nan 8.190 nan 0.000 0.447 144 A N -0.046 122.762 122.820 -0.020 0.000 1.978 144 A HA -0.198 4.122 4.320 -0.001 0.000 0.220 144 A C 2.405 179.977 177.584 -0.020 0.000 1.170 144 A CA 2.214 54.238 52.037 -0.021 0.000 0.636 144 A CB -0.615 18.370 19.000 -0.025 0.000 0.810 144 A HN 0.529 nan 8.150 nan 0.000 0.448 145 S N -1.916 113.771 115.700 -0.022 0.000 2.489 145 S HA 0.312 4.781 4.470 -0.001 0.000 0.228 145 S C 1.435 176.023 174.600 -0.019 0.000 0.995 145 S CA 0.964 59.149 58.200 -0.025 0.000 0.934 145 S CB 0.039 63.219 63.200 -0.033 0.000 0.771 145 S HN 1.680 nan 8.310 nan 0.000 0.522 146 G N 0.879 109.672 108.800 -0.011 0.000 2.138 146 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.193 146 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.193 146 G C -0.024 174.880 174.900 0.006 0.000 0.998 146 G CA -0.133 44.967 45.100 -0.001 0.000 0.668 146 G HN 0.382 nan 8.290 nan 0.000 0.516 147 V N 0.792 120.708 119.914 0.002 0.000 2.607 147 V HA 0.549 4.668 4.120 -0.001 0.000 0.289 147 V C 1.083 177.191 176.094 0.025 0.000 1.053 147 V CA -0.793 61.514 62.300 0.011 0.000 0.996 147 V CB 1.843 33.669 31.823 0.004 0.000 0.995 147 V HN 0.269 nan 8.190 nan 0.000 0.476 148 V N 5.095 125.032 119.914 0.038 0.000 2.432 148 V HA 0.262 4.381 4.120 -0.001 0.000 0.271 148 V C 0.062 176.185 176.094 0.049 0.000 1.046 148 V CA -0.270 62.058 62.300 0.047 0.000 0.945 148 V CB 1.249 33.109 31.823 0.061 0.000 0.992 148 V HN 0.617 nan 8.190 nan 0.000 0.471 149 V N 6.205 126.146 119.914 0.045 0.000 2.384 149 V HA 0.488 4.607 4.120 -0.001 0.000 0.287 149 V C -0.141 175.985 176.094 0.053 0.000 1.020 149 V CA -0.466 61.864 62.300 0.050 0.000 0.850 149 V CB 1.761 33.611 31.823 0.044 0.000 0.987 149 V HN 0.628 nan 8.190 nan 0.000 0.436 150 V N 3.604 123.555 119.914 0.061 0.000 2.604 150 V HA 0.970 5.090 4.120 -0.001 0.000 0.305 150 V C 0.118 176.250 176.094 0.064 0.000 1.043 150 V CA -0.424 61.913 62.300 0.062 0.000 0.888 150 V CB 1.683 33.548 31.823 0.070 0.000 0.995 150 V HN 1.043 nan 8.190 nan 0.000 0.429 151 A N 2.925 125.778 122.820 0.055 0.000 2.574 151 A HA 0.927 5.246 4.320 -0.001 0.000 0.297 151 A C -0.340 177.272 177.584 0.047 0.000 1.062 151 A CA -0.240 51.829 52.037 0.052 0.000 0.686 151 A CB 1.586 20.609 19.000 0.038 0.000 1.285 151 A HN 1.534 nan 8.150 nan 0.000 0.403 152 A N 0.599 123.455 122.820 0.060 0.000 2.425 152 A HA 0.564 4.884 4.320 -0.001 0.000 0.249 152 A C 1.384 178.983 177.584 0.024 0.000 1.084 152 A CA 0.351 52.426 52.037 0.063 0.000 0.781 152 A CB 0.087 19.145 19.000 0.096 0.000 1.019 152 A HN 2.240 nan 8.150 nan 0.000 0.490 153 A N 1.910 124.736 122.820 0.010 0.000 2.019 153 A HA 0.420 4.740 4.320 -0.001 0.000 0.219 153 A C 1.517 179.080 177.584 -0.034 0.000 1.164 153 A CA 1.834 53.848 52.037 -0.038 0.000 0.644 153 A CB -0.921 18.041 19.000 -0.062 0.000 0.805 153 A HN 2.854 nan 8.150 nan 0.000 0.449 154 G N -1.647 107.168 108.800 0.024 0.000 2.497 154 G HA2 0.031 3.991 3.960 -0.001 0.000 0.686 154 G HA3 0.031 3.991 3.960 -0.001 0.000 0.686 154 G C -0.830 174.130 174.900 0.101 0.000 1.288 154 G CA -0.217 44.908 45.100 0.042 0.000 0.899 154 G HN 0.398 nan 8.290 nan 0.000 0.608 155 N N 0.569 119.335 118.700 0.110 0.000 2.598 155 N HA 0.211 4.951 4.740 -0.001 0.000 0.309 155 N C 0.492 176.081 175.510 0.131 0.000 1.645 155 N CA -0.354 52.814 53.050 0.196 0.000 0.936 155 N CB 1.260 39.834 38.487 0.146 0.000 1.323 155 N HN 0.539 nan 8.380 nan 0.000 0.497 156 E N 0.323 120.573 120.200 0.083 0.000 2.447 156 E HA 0.125 4.474 4.350 -0.001 0.000 0.195 156 E C 1.427 178.059 176.600 0.053 0.000 1.028 156 E CA 0.046 56.477 56.400 0.051 0.000 0.876 156 E CB 0.248 29.961 29.700 0.021 0.000 0.885 156 E HN 0.521 nan 8.360 nan 0.000 0.500 157 G N 1.494 110.331 108.800 0.062 0.000 2.552 157 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.265 157 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.265 157 G C 0.289 175.216 174.900 0.044 0.000 1.234 157 G CA 0.380 45.511 45.100 0.053 0.000 0.944 157 G HN 0.383 nan 8.290 nan 0.000 0.568 158 T N -3.368 111.230 114.554 0.073 0.000 2.945 158 T HA 0.704 5.054 4.350 -0.001 0.000 0.286 158 T C 0.216 174.971 174.700 0.092 0.000 1.025 158 T CA 0.615 62.782 62.100 0.112 0.000 1.039 158 T CB 2.088 71.076 68.868 0.200 0.000 1.068 158 T HN 1.840 nan 8.240 nan 0.000 0.497 159 S N 0.906 116.672 115.700 0.110 0.000 2.407 159 S HA 0.541 5.011 4.470 -0.001 0.000 0.166 159 S C 1.046 175.704 174.600 0.097 0.000 1.445 159 S CA 0.275 58.526 58.200 0.084 0.000 1.260 159 S CB -0.966 62.270 63.200 0.060 0.000 1.401 159 S HN 1.714 nan 8.310 nan 0.000 0.379 160 G N 2.695 111.556 108.800 0.100 0.000 3.099 160 G HA2 -0.386 3.573 3.960 -0.001 0.000 0.331 160 G HA3 -0.386 3.573 3.960 -0.001 0.000 0.331 160 G C 1.057 175.998 174.900 0.070 0.000 1.216 160 G CA 1.224 46.370 45.100 0.076 0.000 0.977 160 G HN 1.686 nan 8.290 nan 0.000 0.600 161 S N -0.473 115.248 115.700 0.035 0.000 2.603 161 S HA 0.623 5.093 4.470 -0.001 0.000 0.232 161 S C 0.714 175.373 174.600 0.099 0.000 1.016 161 S CA 1.075 59.245 58.200 -0.050 0.000 0.976 161 S CB 0.622 63.749 63.200 -0.121 0.000 0.921 161 S HN 0.912 nan 8.310 nan 0.000 0.516 162 S N 3.264 119.062 115.700 0.163 0.000 2.584 162 S HA 0.490 4.960 4.470 -0.001 0.000 0.273 162 S C 0.320 175.021 174.600 0.169 0.000 1.311 162 S CA -0.400 57.889 58.200 0.147 0.000 1.034 162 S CB 1.089 64.337 63.200 0.080 0.000 0.939 162 S HN 0.708 nan 8.310 nan 0.000 0.513 163 S N 1.346 117.084 115.700 0.064 0.000 2.528 163 S HA 0.207 4.676 4.470 -0.001 0.000 0.277 163 S C 1.083 175.628 174.600 -0.092 0.000 1.297 163 S CA -0.231 57.915 58.200 -0.090 0.000 1.052 163 S CB 0.918 64.042 63.200 -0.126 0.000 0.917 163 S HN 0.815 nan 8.310 nan 0.000 0.492 164 T N -0.470 113.992 114.554 -0.153 0.000 3.022 164 T HA 0.136 4.486 4.350 -0.001 0.000 0.250 164 T C 0.468 175.100 174.700 -0.114 0.000 1.060 164 T CA -0.122 61.920 62.100 -0.097 0.000 1.013 164 T CB -0.527 68.306 68.868 -0.059 0.000 0.982 164 T HN 0.500 nan 8.240 nan 0.000 0.508 165 V N 2.779 122.588 119.914 -0.176 0.000 2.583 165 V HA 0.374 4.493 4.120 -0.001 0.000 0.302 165 V C 1.432 177.386 176.094 -0.233 0.000 1.033 165 V CA 0.037 62.215 62.300 -0.205 0.000 1.194 165 V CB -0.729 30.944 31.823 -0.251 0.000 0.879 165 V HN 0.600 nan 8.190 nan 0.000 0.482 166 G N 3.679 112.380 108.800 -0.165 0.000 2.547 166 G HA2 0.487 4.447 3.960 -0.001 0.000 0.291 166 G HA3 0.487 4.447 3.960 -0.001 0.000 0.291 166 G C -1.075 173.663 174.900 -0.271 0.000 1.211 166 G CA -0.561 44.469 45.100 -0.116 0.000 0.950 166 G HN 0.546 nan 8.290 nan 0.000 0.504 167 Y N -0.165 120.051 120.300 -0.140 0.000 2.352 167 Y HA 0.327 4.876 4.550 -0.001 0.000 0.326 167 Y C -1.073 174.749 175.900 -0.131 0.000 1.166 167 Y CA -1.979 55.973 58.100 -0.247 0.000 1.182 167 Y CB 2.149 40.487 38.460 -0.204 0.000 1.216 167 Y HN 0.322 nan 8.280 nan 0.000 0.474 168 P HA -0.009 nan 4.420 nan 0.000 0.242 168 P C 1.241 178.505 177.300 -0.060 0.000 1.197 168 P CA 0.890 64.025 63.100 0.059 0.000 0.765 168 P CB 0.071 31.874 31.700 0.171 0.000 0.936 169 G N 0.944 109.664 108.800 -0.132 0.000 2.432 169 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.219 169 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.219 169 G C 1.672 176.435 174.900 -0.230 0.000 1.135 169 G CA 0.389 45.408 45.100 -0.134 0.000 0.767 169 G HN 0.253 nan 8.290 nan 0.000 0.550 170 K N -0.552 119.563 120.400 -0.475 0.000 2.103 170 K HA -0.084 4.236 4.320 -0.001 0.000 0.207 170 K C 0.121 176.513 176.600 -0.347 0.000 1.048 170 K CA 0.315 56.256 56.287 -0.577 0.000 0.930 170 K CB -0.228 31.580 32.500 -1.153 0.000 0.716 170 K HN 0.361 nan 8.250 nan 0.000 0.444 171 Y N 1.099 121.315 120.300 -0.141 0.000 2.717 171 Y HA -0.011 4.538 4.550 -0.001 0.000 0.330 171 Y C -1.560 174.316 175.900 -0.040 0.000 1.217 171 Y CA -2.396 55.677 58.100 -0.044 0.000 1.506 171 Y CB -0.229 38.242 38.460 0.019 0.000 1.268 171 Y HN 0.138 nan 8.280 nan 0.000 0.561 172 P HA -0.205 nan 4.420 nan 0.000 0.216 172 P C 1.501 178.833 177.300 0.053 0.000 1.150 172 P CA 2.217 65.356 63.100 0.064 0.000 0.837 172 P CB 0.073 31.803 31.700 0.049 0.000 0.786 173 S N -1.552 114.186 115.700 0.064 0.000 2.442 173 S HA -0.038 4.432 4.470 -0.001 0.000 0.236 173 S C 0.862 175.490 174.600 0.047 0.000 1.007 173 S CA 0.497 58.721 58.200 0.039 0.000 0.965 173 S CB -1.238 61.974 63.200 0.019 0.000 0.773 173 S HN -0.072 nan 8.310 nan 0.000 0.504 174 V N 2.567 122.522 119.914 0.070 0.000 2.370 174 V HA 0.414 4.533 4.120 -0.001 0.000 0.279 174 V C 0.003 176.118 176.094 0.034 0.000 1.029 174 V CA -0.934 61.404 62.300 0.062 0.000 0.870 174 V CB 1.000 32.878 31.823 0.092 0.000 0.984 174 V HN 0.360 nan 8.190 nan 0.000 0.451 175 I N 4.337 124.925 120.570 0.031 0.000 2.517 175 I HA 0.326 4.496 4.170 -0.001 0.000 0.285 175 I C 0.867 176.992 176.117 0.013 0.000 1.106 175 I CA 0.520 61.833 61.300 0.022 0.000 1.402 175 I CB 0.712 38.731 38.000 0.032 0.000 1.399 175 I HN 0.723 nan 8.210 nan 0.000 0.535 176 A N 7.306 130.122 122.820 -0.008 0.000 2.252 176 A HA 0.641 4.961 4.320 -0.001 0.000 0.309 176 A C -0.387 177.189 177.584 -0.014 0.000 1.285 176 A CA -0.454 51.566 52.037 -0.027 0.000 0.900 176 A CB 0.489 19.447 19.000 -0.071 0.000 1.157 176 A HN 0.484 nan 8.150 nan 0.000 0.536 177 V N 3.096 123.012 119.914 0.004 0.000 2.384 177 V HA 0.659 4.778 4.120 -0.001 0.000 0.287 177 V C 0.927 177.029 176.094 0.014 0.000 1.020 177 V CA -0.068 62.245 62.300 0.020 0.000 0.850 177 V CB 1.188 33.042 31.823 0.052 0.000 0.987 177 V HN 1.062 nan 8.190 nan 0.000 0.436 178 G N 2.784 111.579 108.800 -0.008 0.000 2.552 178 G HA2 0.753 4.713 3.960 -0.001 0.000 0.318 178 G HA3 0.753 4.713 3.960 -0.001 0.000 0.318 178 G C -0.619 174.269 174.900 -0.021 0.000 1.240 178 G CA -0.375 44.705 45.100 -0.033 0.000 1.002 178 G HN 1.076 nan 8.290 nan 0.000 0.493 179 A N -0.712 122.062 122.820 -0.077 0.000 2.318 179 A HA 0.702 5.021 4.320 -0.001 0.000 0.324 179 A C -0.112 177.382 177.584 -0.150 0.000 1.170 179 A CA -0.455 51.532 52.037 -0.083 0.000 0.810 179 A CB 1.315 20.314 19.000 -0.002 0.000 1.198 179 A HN 1.889 nan 8.150 nan 0.000 0.484 180 V N 0.668 120.548 119.914 -0.056 0.000 2.919 180 V HA 0.832 4.952 4.120 -0.001 0.000 0.316 180 V C -0.369 175.733 176.094 0.014 0.000 1.077 180 V CA -0.641 61.653 62.300 -0.010 0.000 0.977 180 V CB 1.716 33.575 31.823 0.060 0.000 1.039 180 V HN 0.965 nan 8.190 nan 0.000 0.441 181 D N 1.755 122.178 120.400 0.038 0.000 2.539 181 D HA 0.305 4.945 4.640 -0.001 0.000 0.276 181 D C 1.277 177.645 176.300 0.114 0.000 1.206 181 D CA 0.122 54.165 54.000 0.072 0.000 1.081 181 D CB 0.822 41.656 40.800 0.056 0.000 1.142 181 D HN 0.795 nan 8.370 nan 0.000 0.595 182 S N -1.531 114.257 115.700 0.146 0.000 2.547 182 S HA -0.113 4.356 4.470 -0.001 0.000 0.235 182 S C 1.300 176.017 174.600 0.194 0.000 0.980 182 S CA 0.710 59.065 58.200 0.258 0.000 0.941 182 S CB -0.905 62.333 63.200 0.063 0.000 0.763 182 S HN 0.529 nan 8.310 nan 0.000 0.532 183 S N 1.056 116.817 115.700 0.102 0.000 2.572 183 S HA 0.281 4.750 4.470 -0.001 0.000 0.228 183 S C 0.386 175.030 174.600 0.073 0.000 0.963 183 S CA -0.257 57.987 58.200 0.073 0.000 0.939 183 S CB -0.457 62.764 63.200 0.034 0.000 0.804 183 S HN 0.418 nan 8.310 nan 0.000 0.480 184 N N -0.042 118.712 118.700 0.090 0.000 2.909 184 N HA -0.157 4.583 4.740 -0.001 0.000 0.242 184 N C -0.352 175.238 175.510 0.134 0.000 0.975 184 N CA 1.301 54.401 53.050 0.083 0.000 0.921 184 N CB -1.258 37.256 38.487 0.044 0.000 1.112 184 N HN 0.552 nan 8.380 nan 0.000 0.581 185 Q N 1.093 120.970 119.800 0.128 0.000 2.261 185 Q HA 0.315 4.654 4.340 -0.001 0.000 0.252 185 Q C 0.239 176.302 176.000 0.105 0.000 0.915 185 Q CA -0.219 55.679 55.803 0.158 0.000 0.915 185 Q CB 0.728 29.514 28.738 0.079 0.000 1.204 185 Q HN 0.148 nan 8.270 nan 0.000 0.421 186 R N 1.729 122.272 120.500 0.073 0.000 2.522 186 R HA 0.255 4.595 4.340 -0.001 0.000 0.284 186 R C -0.769 175.394 176.300 -0.228 0.000 1.032 186 R CA 0.159 56.120 56.100 -0.232 0.000 1.049 186 R CB 0.313 30.302 30.300 -0.517 0.000 0.956 186 R HN 0.738 nan 8.270 nan 0.000 0.422 187 A N 2.812 125.412 122.820 -0.367 0.000 2.401 187 A HA 0.085 4.405 4.320 -0.001 0.000 0.259 187 A C 1.415 178.676 177.584 -0.538 0.000 1.103 187 A CA 0.218 51.935 52.037 -0.533 0.000 0.789 187 A CB 0.713 19.130 19.000 -0.972 0.000 1.035 187 A HN 0.990 nan 8.150 nan 0.000 0.491 188 S N 2.178 117.703 115.700 -0.291 0.000 2.407 188 S HA -0.280 4.190 4.470 -0.001 0.000 0.235 188 S C 1.462 176.017 174.600 -0.075 0.000 1.036 188 S CA 2.182 60.307 58.200 -0.126 0.000 1.013 188 S CB -0.947 62.245 63.200 -0.014 0.000 0.820 188 S HN 1.232 nan 8.310 nan 0.000 0.476 189 F N 1.616 121.564 119.950 -0.004 0.000 2.367 189 F HA 0.420 4.947 4.527 0.001 0.000 0.298 189 F C 1.218 177.009 175.800 -0.015 0.000 1.094 189 F CA -0.107 57.891 58.000 -0.003 0.000 1.409 189 F CB -1.233 37.768 39.000 0.002 0.000 1.064 189 F HN 0.098 nan 8.300 nan 0.000 0.528 190 S N 1.695 117.179 115.700 -0.361 0.000 2.629 190 S HA 0.043 4.513 4.470 -0.001 0.000 0.302 190 S C 0.474 175.008 174.600 -0.109 0.000 1.244 190 S CA -0.290 57.777 58.200 -0.221 0.000 1.098 190 S CB -0.392 62.587 63.200 -0.370 0.000 0.858 190 S HN 0.403 nan 8.310 nan 0.000 0.502 191 S N 3.060 118.727 115.700 -0.056 0.000 2.558 191 S HA 0.236 4.706 4.470 -0.001 0.000 0.288 191 S C 0.178 174.652 174.600 -0.211 0.000 1.318 191 S CA -0.325 57.813 58.200 -0.103 0.000 1.056 191 S CB 0.480 63.631 63.200 -0.082 0.000 0.853 191 S HN 0.757 nan 8.310 nan 0.000 0.505 192 V N 0.137 119.862 119.914 -0.315 0.000 2.960 192 V HA 1.099 5.218 4.120 -0.001 0.000 0.315 192 V C 0.190 175.778 176.094 -0.843 0.000 1.087 192 V CA 0.019 61.943 62.300 -0.627 0.000 0.982 192 V CB 1.241 32.654 31.823 -0.684 0.000 1.039 192 V HN 1.238 nan 8.190 nan 0.000 0.437 193 G N 2.070 110.117 108.800 -1.255 0.000 2.347 193 G HA2 0.250 4.210 3.960 -0.001 0.000 0.321 193 G HA3 0.250 4.210 3.960 -0.001 0.000 0.321 193 G C -2.550 172.074 174.900 -0.460 0.000 1.412 193 G CA 0.007 44.519 45.100 -0.980 0.000 0.990 193 G HN 0.645 nan 8.290 nan 0.000 0.637 194 P HA -0.104 nan 4.420 nan 0.000 0.220 194 P C 0.966 178.219 177.300 -0.078 0.000 1.144 194 P CA 1.612 64.690 63.100 -0.036 0.000 0.800 194 P CB 0.190 31.904 31.700 0.023 0.000 0.772 195 E N -0.688 119.435 120.200 -0.130 0.000 2.435 195 E HA 0.031 4.381 4.350 -0.001 0.000 0.195 195 E C 0.769 177.294 176.600 -0.124 0.000 1.029 195 E CA -0.167 56.158 56.400 -0.124 0.000 0.865 195 E CB -0.737 28.866 29.700 -0.161 0.000 0.833 195 E HN 0.158 nan 8.360 nan 0.000 0.510 196 L N 1.883 123.015 121.223 -0.152 0.000 2.500 196 L HA 0.008 4.348 4.340 -0.001 0.000 0.272 196 L C 0.378 177.208 176.870 -0.066 0.000 1.149 196 L CA 0.605 55.369 54.840 -0.127 0.000 0.897 196 L CB 0.473 42.422 42.059 -0.184 0.000 1.178 196 L HN -0.054 nan 8.230 nan 0.000 0.473 197 D N 3.640 124.016 120.400 -0.041 0.000 2.320 197 D HA 0.094 4.733 4.640 -0.001 0.000 0.228 197 D C 0.177 176.481 176.300 0.007 0.000 0.978 197 D CA 1.416 55.408 54.000 -0.013 0.000 0.905 197 D CB 0.366 41.162 40.800 -0.007 0.000 1.051 197 D HN 0.413 nan 8.370 nan 0.000 0.471 198 V N -2.077 117.844 119.914 0.012 0.000 3.130 198 V HA 0.603 4.723 4.120 -0.001 0.000 0.310 198 V C -1.027 175.086 176.094 0.031 0.000 1.158 198 V CA -1.048 61.271 62.300 0.030 0.000 1.029 198 V CB 2.680 34.524 31.823 0.034 0.000 1.057 198 V HN -0.137 nan 8.190 nan 0.000 0.436 199 M N 2.192 121.821 119.600 0.048 0.000 2.364 199 M HA 0.915 5.395 4.480 -0.001 0.000 0.334 199 M C -0.173 176.141 176.300 0.024 0.000 1.107 199 M CA -0.412 54.914 55.300 0.045 0.000 0.988 199 M CB 1.340 33.996 32.600 0.094 0.000 1.673 199 M HN 1.257 nan 8.290 nan 0.000 0.441 200 A N 3.726 126.545 122.820 -0.002 0.000 2.566 200 A HA 0.978 5.297 4.320 -0.001 0.000 0.292 200 A C -2.817 174.692 177.584 -0.126 0.000 1.112 200 A CA -1.548 50.449 52.037 -0.067 0.000 0.707 200 A CB 1.488 20.475 19.000 -0.022 0.000 1.302 200 A HN 0.516 nan 8.150 nan 0.000 0.409 201 P HA 0.331 nan 4.420 nan 0.000 0.271 201 P C 0.551 177.767 177.300 -0.141 0.000 1.226 201 P CA 0.564 63.528 63.100 -0.227 0.000 0.765 201 P CB 0.947 32.482 31.700 -0.274 0.000 0.835 202 G N 1.841 110.670 108.800 0.049 0.000 3.738 202 G HA2 0.197 4.156 3.960 -0.001 0.000 0.241 202 G HA3 0.197 4.156 3.960 -0.001 0.000 0.241 202 G C -0.503 174.563 174.900 0.276 0.000 1.068 202 G CA 0.027 45.241 45.100 0.190 0.000 0.899 202 G HN 0.387 nan 8.290 nan 0.000 0.519 203 V N 1.426 121.470 119.914 0.215 0.000 2.370 203 V HA 0.461 4.580 4.120 -0.001 0.000 0.279 203 V C 0.611 176.804 176.094 0.165 0.000 1.029 203 V CA -0.413 62.021 62.300 0.223 0.000 0.870 203 V CB 0.914 32.853 31.823 0.193 0.000 0.984 203 V HN 0.349 nan 8.190 nan 0.000 0.451 204 S N 4.430 120.216 115.700 0.142 0.000 3.524 204 S HA -0.126 4.344 4.470 -0.001 0.000 0.377 204 S C 0.010 174.703 174.600 0.157 0.000 0.949 204 S CA 0.101 58.373 58.200 0.120 0.000 1.264 204 S CB -1.103 62.154 63.200 0.095 0.000 0.918 204 S HN 0.531 nan 8.310 nan 0.000 0.517 205 I N 2.202 122.892 120.570 0.200 0.000 2.337 205 I HA 0.208 4.377 4.170 -0.001 0.000 0.291 205 I C 0.865 177.188 176.117 0.342 0.000 1.046 205 I CA -0.587 60.879 61.300 0.276 0.000 1.324 205 I CB 0.482 38.688 38.000 0.343 0.000 1.409 205 I HN 0.287 nan 8.210 nan 0.000 0.494 206 V N 3.934 123.986 119.914 0.230 0.000 2.408 206 V HA 0.698 4.817 4.120 -0.001 0.000 0.267 206 V C 0.230 176.371 176.094 0.079 0.000 1.047 206 V CA 0.035 62.454 62.300 0.198 0.000 0.937 206 V CB 0.863 32.773 31.823 0.145 0.000 0.999 206 V HN 0.815 nan 8.190 nan 0.000 0.472 207 S N 3.309 119.001 115.700 -0.013 0.000 2.688 207 S HA 0.667 5.136 4.470 -0.001 0.000 0.275 207 S C 0.040 174.584 174.600 -0.092 0.000 1.175 207 S CA 0.005 58.037 58.200 -0.280 0.000 0.818 207 S CB 1.922 64.520 63.200 -1.004 0.000 1.157 207 S HN 1.549 nan 8.310 nan 0.000 0.482 208 T N 1.559 115.969 114.554 -0.240 0.000 2.908 208 T HA 0.423 4.773 4.350 -0.001 0.000 0.301 208 T C -0.186 174.390 174.700 -0.208 0.000 1.019 208 T CA -0.018 61.807 62.100 -0.458 0.000 1.152 208 T CB -0.622 67.780 68.868 -0.777 0.000 0.966 208 T HN 0.449 nan 8.240 nan 0.000 0.540 209 L N 4.481 125.636 121.223 -0.114 0.000 2.381 209 L HA 0.502 4.842 4.340 -0.001 0.000 0.268 209 L C -2.307 174.624 176.870 0.101 0.000 0.997 209 L CA -3.130 51.733 54.840 0.038 0.000 0.818 209 L CB 2.507 44.614 42.059 0.081 0.000 1.310 209 L HN 0.444 nan 8.230 nan 0.000 0.416 210 P HA 0.025 nan 4.420 nan 0.000 0.265 210 P C 0.473 177.786 177.300 0.021 0.000 1.187 210 P CA 0.531 63.671 63.100 0.068 0.000 0.766 210 P CB 0.484 32.211 31.700 0.044 0.000 0.820 211 G N 2.733 111.521 108.800 -0.019 0.000 2.326 211 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.286 211 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.286 211 G C 0.405 175.204 174.900 -0.168 0.000 1.096 211 G CA 0.184 45.236 45.100 -0.079 0.000 1.003 211 G HN 0.804 nan 8.290 nan 0.000 0.503 212 N N -1.761 116.701 118.700 -0.396 0.000 2.725 212 N HA -0.190 4.550 4.740 -0.001 0.000 0.251 212 N C 0.195 175.501 175.510 -0.340 0.000 1.031 212 N CA 2.151 54.802 53.050 -0.665 0.000 0.720 212 N CB -0.655 37.542 38.487 -0.484 0.000 0.930 212 N HN 1.046 nan 8.380 nan 0.000 0.543 213 K N 0.001 120.280 120.400 -0.203 0.000 2.350 213 K HA 0.671 4.991 4.320 -0.001 0.000 0.241 213 K C -1.200 175.328 176.600 -0.121 0.000 0.994 213 K CA -0.547 55.720 56.287 -0.034 0.000 0.839 213 K CB 1.105 33.617 32.500 0.020 0.000 1.244 213 K HN 0.152 nan 8.250 nan 0.000 0.443 214 Y N -1.058 119.331 120.300 0.147 0.000 2.534 214 Y HA 0.701 5.251 4.550 0.000 0.000 0.345 214 Y C 0.129 176.094 175.900 0.108 0.000 1.031 214 Y CA -0.927 57.242 58.100 0.114 0.000 1.022 214 Y CB 2.871 41.381 38.460 0.083 0.000 1.292 214 Y HN 0.652 nan 8.280 nan 0.000 0.459 215 G N 0.198 109.177 108.800 0.298 0.000 2.556 215 G HA2 0.577 4.537 3.960 -0.001 0.000 0.294 215 G HA3 0.577 4.537 3.960 -0.001 0.000 0.294 215 G C -1.932 173.136 174.900 0.279 0.000 1.516 215 G CA -0.515 44.719 45.100 0.224 0.000 0.824 215 G HN 0.775 nan 8.290 nan 0.000 0.535 216 A N 0.840 123.767 122.820 0.178 0.000 2.363 216 A HA 0.791 5.111 4.320 -0.001 0.000 0.270 216 A C 0.176 177.763 177.584 0.006 0.000 1.121 216 A CA -0.070 52.060 52.037 0.155 0.000 0.800 216 A CB 0.687 19.756 19.000 0.114 0.000 1.052 216 A HN 0.577 nan 8.150 nan 0.000 0.493 217 K N 1.190 121.534 120.400 -0.093 0.000 2.422 217 K HA 0.577 4.896 4.320 -0.001 0.000 0.251 217 K C -0.960 175.581 176.600 -0.097 0.000 0.933 217 K CA -0.388 55.746 56.287 -0.255 0.000 0.798 217 K CB 2.300 34.398 32.500 -0.670 0.000 1.238 217 K HN 0.638 nan 8.250 nan 0.000 0.428 218 S N 0.313 115.943 115.700 -0.118 0.000 2.537 218 S HA 0.904 5.373 4.470 -0.001 0.000 0.301 218 S C -0.609 173.811 174.600 -0.300 0.000 1.092 218 S CA -0.357 57.776 58.200 -0.112 0.000 1.048 218 S CB 1.781 64.918 63.200 -0.106 0.000 1.053 218 S HN 0.890 nan 8.310 nan 0.000 0.501 219 G N 0.626 109.278 108.800 -0.245 0.000 2.339 219 G HA2 0.084 4.044 3.960 -0.001 0.000 0.381 219 G HA3 0.084 4.044 3.960 -0.001 0.000 0.381 219 G C 0.365 175.394 174.900 0.216 0.000 1.400 219 G CA -0.035 44.872 45.100 -0.322 0.000 1.002 219 G HN 0.771 nan 8.290 nan 0.000 0.633 220 T N -1.753 112.971 114.554 0.284 0.000 3.035 220 T HA 0.280 4.630 4.350 -0.001 0.000 0.268 220 T C 2.458 177.260 174.700 0.170 0.000 1.109 220 T CA 1.913 64.154 62.100 0.235 0.000 1.119 220 T CB -0.044 68.942 68.868 0.195 0.000 0.900 220 T HN 1.856 nan 8.240 nan 0.000 0.503 221 A N 1.491 124.407 122.820 0.160 0.000 1.972 221 A HA 0.085 4.405 4.320 -0.001 0.000 0.219 221 A C 2.204 179.863 177.584 0.124 0.000 1.169 221 A CA 1.585 53.722 52.037 0.167 0.000 0.635 221 A CB -0.653 18.515 19.000 0.280 0.000 0.810 221 A HN 0.491 nan 8.150 nan 0.000 0.446 222 M N -0.571 119.116 119.600 0.145 0.000 2.236 222 M HA 0.169 4.648 4.480 -0.001 0.000 0.266 222 M C 2.324 178.810 176.300 0.310 0.000 1.070 222 M CA 1.378 56.807 55.300 0.217 0.000 1.137 222 M CB -0.551 32.178 32.600 0.216 0.000 1.378 222 M HN 0.375 nan 8.290 nan 0.000 0.426 223 A N -1.077 121.883 122.820 0.234 0.000 1.872 223 A HA -0.108 4.211 4.320 -0.001 0.000 0.214 223 A C 2.332 180.045 177.584 0.215 0.000 1.187 223 A CA 1.861 54.010 52.037 0.186 0.000 0.614 223 A CB -1.189 17.875 19.000 0.106 0.000 0.826 223 A HN 0.417 nan 8.150 nan 0.000 0.442 224 S N 0.258 116.059 115.700 0.170 0.000 2.369 224 S HA -0.138 4.332 4.470 -0.001 0.000 0.225 224 S C -0.124 174.562 174.600 0.142 0.000 1.043 224 S CA 2.006 60.288 58.200 0.138 0.000 1.074 224 S CB -0.989 62.281 63.200 0.115 0.000 0.962 224 S HN 0.450 nan 8.310 nan 0.000 0.433 225 P HA -0.103 nan 4.420 nan 0.000 0.219 225 P C 0.572 177.899 177.300 0.045 0.000 1.146 225 P CA 1.531 64.671 63.100 0.067 0.000 0.808 225 P CB -0.392 31.317 31.700 0.015 0.000 0.779 226 H N -0.981 118.123 119.070 0.057 0.000 2.421 226 H HA -0.054 4.501 4.556 -0.001 0.000 0.298 226 H C 1.862 177.220 175.328 0.050 0.000 1.087 226 H CA 1.243 57.322 56.048 0.050 0.000 1.330 226 H CB -0.653 29.137 29.762 0.047 0.000 1.388 226 H HN -0.037 nan 8.280 nan 0.000 0.526 227 V N -0.064 119.955 119.914 0.175 0.000 2.500 227 V HA -0.060 4.059 4.120 -0.001 0.000 0.243 227 V C 2.533 178.685 176.094 0.098 0.000 1.039 227 V CA 1.167 63.538 62.300 0.118 0.000 1.053 227 V CB -0.848 31.034 31.823 0.098 0.000 0.695 227 V HN 0.512 nan 8.190 nan 0.000 0.463 228 A N 1.120 123.996 122.820 0.093 0.000 1.908 228 A HA -0.110 4.209 4.320 -0.001 0.000 0.218 228 A C 2.373 180.004 177.584 0.077 0.000 1.181 228 A CA 2.126 54.213 52.037 0.083 0.000 0.627 228 A CB -1.210 17.839 19.000 0.081 0.000 0.818 228 A HN 0.523 nan 8.150 nan 0.000 0.445 229 G N -0.741 108.100 108.800 0.068 0.000 2.402 229 G HA2 0.058 4.018 3.960 -0.001 0.000 0.216 229 G HA3 0.058 4.018 3.960 -0.001 0.000 0.216 229 G C 1.746 176.693 174.900 0.079 0.000 1.162 229 G CA 1.319 46.456 45.100 0.061 0.000 0.777 229 G HN 0.790 nan 8.290 nan 0.000 0.539 230 A N 1.215 124.086 122.820 0.086 0.000 1.902 230 A HA 0.266 4.586 4.320 -0.001 0.000 0.217 230 A C 2.803 180.438 177.584 0.085 0.000 1.181 230 A CA 2.215 54.302 52.037 0.083 0.000 0.623 230 A CB -0.762 18.288 19.000 0.084 0.000 0.818 230 A HN 0.755 nan 8.150 nan 0.000 0.443 231 A N -0.125 122.748 122.820 0.089 0.000 1.902 231 A HA 0.149 4.469 4.320 -0.001 0.000 0.217 231 A C 2.485 180.123 177.584 0.091 0.000 1.181 231 A CA 2.083 54.178 52.037 0.096 0.000 0.623 231 A CB -0.967 18.088 19.000 0.092 0.000 0.818 231 A HN 1.068 nan 8.150 nan 0.000 0.443 232 A N -0.360 122.510 122.820 0.084 0.000 1.969 232 A HA 0.027 4.347 4.320 -0.001 0.000 0.218 232 A C 2.135 179.764 177.584 0.075 0.000 1.169 232 A CA 1.333 53.418 52.037 0.080 0.000 0.635 232 A CB -0.542 18.507 19.000 0.081 0.000 0.810 232 A HN 0.477 nan 8.150 nan 0.000 0.445 233 L N -0.788 120.482 121.223 0.080 0.000 2.046 233 L HA -0.198 4.141 4.340 -0.001 0.000 0.208 233 L C 2.445 179.325 176.870 0.017 0.000 1.077 233 L CA 1.360 56.247 54.840 0.078 0.000 0.747 233 L CB -0.588 41.528 42.059 0.096 0.000 0.896 233 L HN 0.356 nan 8.230 nan 0.000 0.432 234 I N -0.237 120.343 120.570 0.017 0.000 2.142 234 I HA -0.304 3.866 4.170 -0.001 0.000 0.240 234 I C 2.371 178.445 176.117 -0.071 0.000 1.078 234 I CA 1.382 62.667 61.300 -0.026 0.000 1.343 234 I CB -0.339 37.723 38.000 0.102 0.000 1.046 234 I HN 0.134 nan 8.210 nan 0.000 0.405 235 L N 0.420 121.652 121.223 0.015 0.000 2.127 235 L HA -0.219 4.121 4.340 -0.001 0.000 0.211 235 L C 2.719 179.572 176.870 -0.028 0.000 1.089 235 L CA 1.599 56.449 54.840 0.016 0.000 0.757 235 L CB -0.894 41.206 42.059 0.068 0.000 0.899 235 L HN 0.400 nan 8.230 nan 0.000 0.434 236 S N -0.487 115.204 115.700 -0.015 0.000 2.383 236 S HA -0.213 4.256 4.470 -0.001 0.000 0.227 236 S C 2.062 176.638 174.600 -0.039 0.000 1.026 236 S CA 0.990 59.207 58.200 0.029 0.000 0.981 236 S CB -0.196 63.069 63.200 0.110 0.000 0.818 236 S HN 0.393 nan 8.310 nan 0.000 0.472 237 K N 0.405 120.600 120.400 -0.341 0.000 2.098 237 K HA 0.015 4.334 4.320 -0.001 0.000 0.203 237 K C 0.120 176.191 176.600 -0.882 0.000 1.051 237 K CA 0.779 56.514 56.287 -0.919 0.000 0.957 237 K CB 0.043 31.713 32.500 -1.383 0.000 0.738 237 K HN 0.531 nan 8.250 nan 0.000 0.447 238 H N 0.459 119.199 119.070 -0.550 0.000 2.423 238 H HA 0.165 4.720 4.556 -0.001 0.000 0.237 238 H C -2.146 172.990 175.328 -0.319 0.000 1.391 238 H CA -1.757 53.899 56.048 -0.652 0.000 1.453 238 H CB 1.503 30.304 29.762 -1.603 0.000 1.484 238 H HN 0.158 nan 8.280 nan 0.000 0.505 239 P HA -0.181 nan 4.420 nan 0.000 0.219 239 P C 1.368 178.706 177.300 0.064 0.000 1.146 239 P CA 1.090 64.191 63.100 0.002 0.000 0.808 239 P CB 0.379 32.077 31.700 -0.002 0.000 0.779 240 N N -1.566 117.191 118.700 0.095 0.000 2.354 240 N HA -0.125 4.615 4.740 -0.001 0.000 0.179 240 N C 0.243 175.909 175.510 0.259 0.000 1.021 240 N CA 0.345 53.486 53.050 0.151 0.000 0.887 240 N CB -0.760 37.812 38.487 0.140 0.000 0.974 240 N HN 0.032 nan 8.380 nan 0.000 0.437 241 W N 3.289 124.608 121.300 0.033 0.000 2.210 241 W HA 0.196 4.855 4.660 -0.001 0.000 0.330 241 W C 0.960 177.482 176.519 0.004 0.000 1.334 241 W CA -0.672 56.678 57.345 0.007 0.000 1.227 241 W CB 0.019 29.477 29.460 -0.004 0.000 1.178 241 W HN -0.042 nan 8.180 nan 0.000 0.560 242 T N 0.457 115.098 114.554 0.145 0.000 2.828 242 T HA 0.033 4.383 4.350 -0.001 0.000 0.290 242 T C 1.407 176.142 174.700 0.059 0.000 1.019 242 T CA -0.304 61.833 62.100 0.061 0.000 1.031 242 T CB 0.846 69.708 68.868 -0.010 0.000 1.001 242 T HN 0.481 nan 8.240 nan 0.000 0.531 243 N N 1.476 120.203 118.700 0.044 0.000 2.094 243 N HA -0.238 4.502 4.740 -0.001 0.000 0.191 243 N C 1.726 177.239 175.510 0.006 0.000 1.023 243 N CA 2.430 55.502 53.050 0.038 0.000 0.857 243 N CB -1.797 36.707 38.487 0.028 0.000 1.013 243 N HN 0.872 nan 8.380 nan 0.000 0.426 244 T N -1.737 112.800 114.554 -0.028 0.000 2.746 244 T HA -0.161 4.188 4.350 -0.001 0.000 0.267 244 T C 1.980 176.607 174.700 -0.121 0.000 1.039 244 T CA 1.352 63.414 62.100 -0.063 0.000 1.142 244 T CB -0.569 68.263 68.868 -0.060 0.000 0.866 244 T HN 0.280 nan 8.240 nan 0.000 0.444 245 Q N 0.475 120.162 119.800 -0.189 0.000 2.084 245 Q HA -0.039 4.300 4.340 -0.001 0.000 0.202 245 Q C 2.684 178.498 176.000 -0.309 0.000 0.978 245 Q CA 1.509 57.066 55.803 -0.410 0.000 0.844 245 Q CB -0.460 27.857 28.738 -0.702 0.000 0.898 245 Q HN 0.458 nan 8.270 nan 0.000 0.426 246 V N 0.820 120.726 119.914 -0.014 0.000 2.261 246 V HA -0.284 3.836 4.120 -0.001 0.000 0.246 246 V C 2.348 178.487 176.094 0.074 0.000 1.047 246 V CA 1.906 64.303 62.300 0.162 0.000 1.015 246 V CB -0.642 31.308 31.823 0.211 0.000 0.642 246 V HN 0.334 nan 8.190 nan 0.000 0.446 247 R N 0.084 120.600 120.500 0.025 0.000 2.096 247 R HA -0.186 4.154 4.340 -0.001 0.000 0.240 247 R C 2.532 178.825 176.300 -0.013 0.000 1.139 247 R CA 2.160 58.267 56.100 0.012 0.000 0.952 247 R CB -0.424 29.877 30.300 0.002 0.000 0.854 247 R HN 0.551 nan 8.270 nan 0.000 0.436 248 S N 0.008 115.672 115.700 -0.059 0.000 2.356 248 S HA -0.132 4.337 4.470 -0.001 0.000 0.223 248 S C 1.986 176.547 174.600 -0.065 0.000 1.032 248 S CA 1.446 59.598 58.200 -0.080 0.000 1.005 248 S CB -0.298 62.819 63.200 -0.138 0.000 0.867 248 S HN 0.330 nan 8.310 nan 0.000 0.449 249 S N 1.181 116.836 115.700 -0.075 0.000 2.374 249 S HA -0.050 4.420 4.470 -0.001 0.000 0.227 249 S C 1.762 176.396 174.600 0.056 0.000 1.037 249 S CA 1.085 59.290 58.200 0.008 0.000 1.024 249 S CB -0.431 62.863 63.200 0.156 0.000 0.861 249 S HN 0.356 nan 8.310 nan 0.000 0.456 250 L N 0.706 121.964 121.223 0.058 0.000 2.005 250 L HA -0.081 4.259 4.340 -0.001 0.000 0.207 250 L C 2.564 179.455 176.870 0.034 0.000 1.072 250 L CA 1.407 56.280 54.840 0.056 0.000 0.744 250 L CB -0.476 41.621 42.059 0.064 0.000 0.895 250 L HN 0.324 nan 8.230 nan 0.000 0.433 251 E N -0.165 120.047 120.200 0.020 0.000 2.106 251 E HA -0.157 4.193 4.350 -0.001 0.000 0.192 251 E C 1.645 178.249 176.600 0.007 0.000 0.984 251 E CA 0.889 57.297 56.400 0.012 0.000 0.806 251 E CB -0.036 29.666 29.700 0.004 0.000 0.750 251 E HN 0.437 nan 8.360 nan 0.000 0.458 252 N N 0.117 118.817 118.700 -0.001 0.000 2.463 252 N HA -0.057 4.683 4.740 -0.001 0.000 0.181 252 N C 1.262 176.774 175.510 0.004 0.000 1.078 252 N CA 1.182 54.229 53.050 -0.005 0.000 0.902 252 N CB 0.345 38.818 38.487 -0.023 0.000 0.970 252 N HN 0.206 nan 8.380 nan 0.000 0.451 253 T N -3.041 111.522 114.554 0.014 0.000 3.132 253 T HA 0.101 4.451 4.350 -0.001 0.000 0.274 253 T C 0.674 175.384 174.700 0.018 0.000 1.011 253 T CA -0.501 61.611 62.100 0.020 0.000 0.899 253 T CB -0.463 68.426 68.868 0.035 0.000 1.089 253 T HN 0.077 nan 8.240 nan 0.000 0.543 254 T N 1.024 115.587 114.554 0.016 0.000 2.855 254 T HA 0.284 4.633 4.350 -0.001 0.000 0.314 254 T C 0.107 174.811 174.700 0.006 0.000 1.077 254 T CA -0.290 61.819 62.100 0.015 0.000 1.095 254 T CB 0.468 69.348 68.868 0.020 0.000 0.987 254 T HN 0.158 nan 8.240 nan 0.000 0.546 255 T N 3.555 118.110 114.554 0.002 0.000 2.723 255 T HA 0.218 4.567 4.350 -0.001 0.000 0.297 255 T C 0.398 175.085 174.700 -0.022 0.000 0.925 255 T CA -0.727 61.367 62.100 -0.011 0.000 1.030 255 T CB 0.270 69.130 68.868 -0.013 0.000 0.905 255 T HN 0.434 nan 8.240 nan 0.000 0.502 256 K N 4.520 124.901 120.400 -0.031 0.000 2.412 256 K HA 0.203 4.522 4.320 -0.001 0.000 0.284 256 K C 0.273 176.807 176.600 -0.111 0.000 1.046 256 K CA 0.042 56.300 56.287 -0.048 0.000 0.999 256 K CB 0.711 33.190 32.500 -0.035 0.000 0.941 256 K HN 0.511 nan 8.250 nan 0.000 0.474 257 L N 1.286 122.399 121.223 -0.184 0.000 2.644 257 L HA 0.330 4.669 4.340 -0.001 0.000 0.187 257 L C 1.634 178.191 176.870 -0.521 0.000 1.767 257 L CA -0.272 54.292 54.840 -0.460 0.000 3.065 257 L CB -0.542 41.165 42.059 -0.587 0.000 2.923 257 L HN 0.669 nan 8.230 nan 0.000 0.799 258 G N -1.264 106.988 108.800 -0.913 0.000 2.783 258 G HA2 0.033 3.992 3.960 -0.001 0.000 0.182 258 G HA3 0.033 3.992 3.960 -0.001 0.000 0.182 258 G C -0.765 174.171 174.900 0.059 0.000 1.516 258 G CA -0.315 44.621 45.100 -0.272 0.000 1.079 258 G HN 0.449 nan 8.290 nan 0.000 0.573 259 D N -0.212 120.346 120.400 0.263 0.000 2.455 259 D HA -0.013 4.627 4.640 -0.001 0.000 0.241 259 D C 2.005 178.517 176.300 0.353 0.000 1.138 259 D CA 0.584 54.766 54.000 0.303 0.000 0.877 259 D CB 1.189 42.215 40.800 0.376 0.000 1.187 259 D HN 0.241 nan 8.370 nan 0.000 0.451 260 S N 3.670 119.502 115.700 0.221 0.000 2.419 260 S HA -0.249 4.221 4.470 -0.001 0.000 0.235 260 S C 1.920 176.597 174.600 0.129 0.000 1.019 260 S CA 0.592 58.890 58.200 0.163 0.000 0.982 260 S CB -0.481 62.780 63.200 0.101 0.000 0.789 260 S HN 0.645 nan 8.310 nan 0.000 0.490 261 F N 1.248 121.167 119.950 -0.051 0.000 2.234 261 F HA 0.039 4.565 4.527 -0.000 0.000 0.299 261 F C 1.670 177.238 175.800 -0.387 0.000 1.087 261 F CA 1.027 58.869 58.000 -0.264 0.000 1.340 261 F CB -0.133 38.629 39.000 -0.397 0.000 1.031 261 F HN 0.174 nan 8.300 nan 0.000 0.500 262 Y N -2.638 117.706 120.300 0.074 0.000 2.441 262 Y HA 0.052 4.601 4.550 -0.001 0.000 0.288 262 Y C 1.269 176.971 175.900 -0.330 0.000 1.118 262 Y CA 0.955 58.980 58.100 -0.125 0.000 1.215 262 Y CB -0.537 37.889 38.460 -0.056 0.000 1.118 262 Y HN -0.007 nan 8.280 nan 0.000 0.547 263 Y N -1.053 119.312 120.300 0.110 0.000 2.426 263 Y HA 0.423 4.973 4.550 -0.001 0.000 0.249 263 Y C 1.699 177.604 175.900 0.009 0.000 1.103 263 Y CA -0.054 58.074 58.100 0.047 0.000 1.256 263 Y CB 0.425 38.920 38.460 0.059 0.000 1.208 263 Y HN 0.128 nan 8.280 nan 0.000 0.519 264 G N 1.186 110.058 108.800 0.120 0.000 2.556 264 G HA2 -0.431 3.528 3.960 -0.001 0.000 0.283 264 G HA3 -0.431 3.528 3.960 -0.001 0.000 0.283 264 G C 0.898 175.850 174.900 0.087 0.000 1.177 264 G CA 0.700 45.837 45.100 0.062 0.000 0.978 264 G HN 0.263 nan 8.290 nan 0.000 0.554 265 K N 1.572 122.008 120.400 0.059 0.000 2.365 265 K HA 0.430 4.750 4.320 -0.001 0.000 0.199 265 K C 1.423 178.054 176.600 0.050 0.000 1.045 265 K CA 1.819 58.134 56.287 0.047 0.000 0.962 265 K CB -0.237 32.280 32.500 0.029 0.000 0.759 265 K HN 1.954 nan 8.250 nan 0.000 0.469 266 G N 0.046 108.894 108.800 0.080 0.000 2.384 266 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.204 266 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.204 266 G C -1.762 173.179 174.900 0.068 0.000 1.237 266 G CA -0.666 44.477 45.100 0.073 0.000 1.060 266 G HN 0.073 nan 8.290 nan 0.000 0.514 267 L N 1.325 122.575 121.223 0.044 0.000 2.331 267 L HA 0.666 5.006 4.340 -0.001 0.000 0.278 267 L C 1.187 178.070 176.870 0.022 0.000 1.106 267 L CA -0.375 54.485 54.840 0.033 0.000 0.824 267 L CB 0.553 42.624 42.059 0.019 0.000 1.142 267 L HN 0.892 nan 8.230 nan 0.000 0.443 268 I N 2.156 122.741 120.570 0.024 0.000 2.813 268 I HA 0.212 4.381 4.170 -0.001 0.000 0.287 268 I C 0.030 176.157 176.117 0.017 0.000 1.196 268 I CA 0.416 61.732 61.300 0.028 0.000 1.421 268 I CB 0.212 38.236 38.000 0.041 0.000 1.365 268 I HN 0.683 nan 8.210 nan 0.000 0.591 269 N N 4.926 123.638 118.700 0.021 0.000 2.690 269 N HA 0.133 4.872 4.740 -0.001 0.000 0.255 269 N C 0.254 175.778 175.510 0.023 0.000 1.195 269 N CA -0.430 52.628 53.050 0.013 0.000 0.790 269 N CB 1.673 40.164 38.487 0.007 0.000 1.216 269 N HN 0.709 nan 8.380 nan 0.000 0.528 270 V N 2.615 122.540 119.914 0.018 0.000 2.469 270 V HA -0.160 3.960 4.120 -0.001 0.000 0.251 270 V C 2.100 178.203 176.094 0.016 0.000 1.064 270 V CA 2.123 64.436 62.300 0.023 0.000 1.066 270 V CB -0.128 31.709 31.823 0.022 0.000 0.667 270 V HN 0.674 nan 8.190 nan 0.000 0.461 271 E N -0.518 119.684 120.200 0.004 0.000 2.072 271 E HA -0.158 4.191 4.350 -0.001 0.000 0.191 271 E C 2.171 178.784 176.600 0.022 0.000 0.985 271 E CA 1.270 57.673 56.400 0.005 0.000 0.801 271 E CB -0.192 29.506 29.700 -0.004 0.000 0.750 271 E HN 0.659 nan 8.360 nan 0.000 0.452 272 A N 0.953 123.790 122.820 0.028 0.000 1.929 272 A HA 0.053 4.372 4.320 -0.001 0.000 0.216 272 A C 2.296 179.919 177.584 0.066 0.000 1.176 272 A CA 1.329 53.390 52.037 0.040 0.000 0.628 272 A CB -0.416 18.602 19.000 0.030 0.000 0.816 272 A HN 0.356 nan 8.150 nan 0.000 0.444 273 A N -0.131 122.734 122.820 0.075 0.000 1.969 273 A HA 0.228 4.548 4.320 -0.001 0.000 0.218 273 A C 2.300 179.989 177.584 0.176 0.000 1.169 273 A CA 1.719 53.830 52.037 0.123 0.000 0.635 273 A CB -0.708 18.360 19.000 0.113 0.000 0.810 273 A HN 1.006 nan 8.150 nan 0.000 0.445 274 A N -1.893 120.983 122.820 0.095 0.000 2.206 274 A HA 0.310 4.629 4.320 -0.001 0.000 0.211 274 A C 0.873 178.526 177.584 0.114 0.000 1.158 274 A CA 0.927 52.991 52.037 0.044 0.000 0.761 274 A CB -0.253 18.706 19.000 -0.067 0.000 0.801 274 A HN 0.578 nan 8.150 nan 0.000 0.473 275 Q N 0.000 119.875 119.800 0.124 0.000 2.315 275 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 275 Q CA 0.000 55.882 55.803 0.131 0.000 1.022 275 Q CB 0.000 28.837 28.738 0.166 0.000 1.108 275 Q HN 0.000 nan 8.270 nan 0.000 0.481