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 3kgy_1_A DATA FIRST_RESID -5 DATA SEQUENCE NLYFQGXSKV FVNISLSLDG FXAPEGXDXA HFSDPTYKNW GAKWGALXAW DATA SEQUENCE ALSQQYLREK LKLGTGGETG PVNDXVRHTF ERTGAHIXGK RXFEGGERGW DATA SEQUENCE PEEAPFHTPV YVLTHERRNP WVRPGGTTFY FVNDGPEQAL ALAREAAGER DATA SEQUENCE DIRISGGANV IQQYLNLGLV DELEIALIPV IFGGGRRLFE NLHEPLPQFR DATA SEQUENCE IDRVLASPTA THLRYVRL 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 -5 N HA 0.000 nan 4.740 nan 0.000 0.220 -5 N C 0.000 175.457 175.510 -0.088 0.000 1.280 -5 N CA 0.000 53.023 53.050 -0.045 0.000 0.885 -5 N CB 0.000 38.531 38.487 0.073 0.000 1.341 -4 L N 1.832 122.880 121.223 -0.293 0.000 2.353 -4 L HA -0.052 4.288 4.340 0.000 0.000 0.220 -4 L C 0.559 177.252 176.870 -0.295 0.000 1.133 -4 L CA 1.174 55.791 54.840 -0.373 0.000 0.798 -4 L CB -0.236 41.483 42.059 -0.566 0.000 0.922 -4 L HN 0.581 nan 8.230 nan 0.000 0.445 -3 Y N -3.276 117.082 120.300 0.096 0.000 2.467 -3 Y HA 0.043 4.593 4.550 0.000 0.000 0.250 -3 Y C 1.688 177.651 175.900 0.105 0.000 1.155 -3 Y CA -1.108 57.040 58.100 0.079 0.000 1.249 -3 Y CB -0.658 37.831 38.460 0.049 0.000 1.146 -3 Y HN 0.013 nan 8.280 nan 0.000 0.524 -2 F N 1.728 121.735 119.950 0.094 0.000 2.147 -2 F HA -0.332 4.195 4.527 0.000 0.000 0.301 -2 F C 1.949 177.788 175.800 0.065 0.000 1.084 -2 F CA 2.028 60.070 58.000 0.069 0.000 1.268 -2 F CB -0.151 38.868 39.000 0.032 0.000 1.009 -2 F HN 0.108 nan 8.300 nan 0.000 0.486 -1 Q N 0.229 120.054 119.800 0.041 0.000 2.291 -1 Q HA 0.041 4.381 4.340 0.000 0.000 0.205 -1 Q C 1.434 177.380 176.000 -0.089 0.000 0.970 -1 Q CA 0.570 56.328 55.803 -0.075 0.000 0.876 -1 Q CB -0.434 28.338 28.738 0.056 0.000 0.935 -1 Q HN 0.506 nan 8.270 nan 0.000 0.455 3 K N 1.610 121.969 120.400 -0.069 0.000 2.174 3 K HA 0.518 4.838 4.320 0.000 0.000 0.275 3 K C -0.434 176.237 176.600 0.118 0.000 1.015 3 K CA -0.602 55.683 56.287 -0.003 0.000 0.933 3 K CB 1.095 33.594 32.500 -0.000 0.000 1.025 3 K HN 0.453 nan 8.250 nan 0.000 0.463 4 V N 5.195 125.187 119.914 0.130 0.000 2.333 4 V HA 0.350 4.470 4.120 0.000 0.000 0.274 4 V C -0.368 175.845 176.094 0.198 0.000 1.028 4 V CA -0.650 61.700 62.300 0.083 0.000 0.851 4 V CB -0.468 31.366 31.823 0.018 0.000 1.000 4 V HN 0.638 nan 8.190 nan 0.000 0.456 5 F N 4.289 124.232 119.950 -0.012 0.000 2.593 5 F HA 0.932 5.459 4.527 0.000 0.000 0.320 5 F C -0.916 174.899 175.800 0.024 0.000 1.060 5 F CA -1.323 56.695 58.000 0.030 0.000 0.940 5 F CB 1.749 40.767 39.000 0.031 0.000 1.268 5 F HN 0.126 nan 8.300 nan 0.000 0.475 6 V N 2.797 122.794 119.914 0.138 0.000 2.495 6 V HA 0.429 4.549 4.120 0.000 0.000 0.298 6 V C -0.996 175.241 176.094 0.238 0.000 1.031 6 V CA -0.680 61.655 62.300 0.058 0.000 0.871 6 V CB 1.506 33.378 31.823 0.080 0.000 0.988 6 V HN 0.865 nan 8.190 nan 0.000 0.432 7 N N 4.767 123.597 118.700 0.216 0.000 2.549 7 N HA 0.534 5.274 4.740 0.000 0.000 0.281 7 N C -1.324 174.339 175.510 0.256 0.000 1.084 7 N CA -0.212 53.020 53.050 0.303 0.000 0.862 7 N CB 1.826 40.578 38.487 0.442 0.000 1.333 7 N HN 0.685 nan 8.380 nan 0.000 0.523 8 I N -0.793 119.917 120.570 0.233 0.000 3.174 8 I HA 0.616 4.786 4.170 0.000 0.000 0.313 8 I C -0.428 175.837 176.117 0.247 0.000 1.155 8 I CA -0.784 60.653 61.300 0.228 0.000 0.977 8 I CB 1.797 39.894 38.000 0.163 0.000 1.248 8 I HN 0.092 nan 8.210 nan 0.000 0.453 9 S N 2.776 118.629 115.700 0.254 0.000 2.451 9 S HA 0.813 5.283 4.470 0.000 0.000 0.301 9 S C -0.894 173.783 174.600 0.128 0.000 1.116 9 S CA -0.384 57.961 58.200 0.242 0.000 1.093 9 S CB 1.153 64.558 63.200 0.341 0.000 1.017 9 S HN 0.614 nan 8.310 nan 0.000 0.482 10 L N 3.296 124.552 121.223 0.054 0.000 2.410 10 L HA 0.545 4.885 4.340 0.000 0.000 0.270 10 L C 0.256 177.070 176.870 -0.094 0.000 0.983 10 L CA -0.222 54.614 54.840 -0.007 0.000 0.822 10 L CB 1.934 43.998 42.059 0.010 0.000 1.285 10 L HN 0.759 nan 8.230 nan 0.000 0.409 11 S N 3.304 118.866 115.700 -0.230 0.000 2.580 11 S HA 0.090 4.560 4.470 0.000 0.000 0.266 11 S C 1.128 175.650 174.600 -0.129 0.000 1.354 11 S CA -0.192 57.811 58.200 -0.328 0.000 1.008 11 S CB 0.504 63.248 63.200 -0.762 0.000 0.898 11 S HN 0.742 nan 8.310 nan 0.000 0.555 12 L N 0.982 122.156 121.223 -0.081 0.000 2.079 12 L HA -0.067 4.274 4.340 0.000 0.000 0.210 12 L C 1.679 178.552 176.870 0.004 0.000 1.081 12 L CA 2.270 57.096 54.840 -0.024 0.000 0.752 12 L CB -1.162 40.895 42.059 -0.004 0.000 0.896 12 L HN 0.926 nan 8.230 nan 0.000 0.433 13 D N -1.359 119.068 120.400 0.044 0.000 2.324 13 D HA 0.134 4.774 4.640 0.000 0.000 0.235 13 D C 1.421 177.670 176.300 -0.085 0.000 1.095 13 D CA 0.629 54.679 54.000 0.083 0.000 0.871 13 D CB -0.488 40.465 40.800 0.256 0.000 0.906 13 D HN 0.401 nan 8.370 nan 0.000 0.522 14 G N -0.543 108.191 108.800 -0.110 0.000 2.132 14 G HA2 -0.232 3.728 3.960 0.000 0.000 0.228 14 G HA3 -0.232 3.728 3.960 0.000 0.000 0.228 14 G C -0.238 174.439 174.900 -0.372 0.000 1.000 14 G CA -0.105 44.873 45.100 -0.204 0.000 0.693 14 G HN 0.305 nan 8.290 nan 0.000 0.515 18 P HA 0.308 nan 4.420 nan 0.000 0.279 18 P C -0.400 176.837 177.300 -0.105 0.000 1.252 18 P CA -0.208 62.765 63.100 -0.212 0.000 0.811 18 P CB 0.862 32.250 31.700 -0.520 0.000 1.035 19 E N 0.197 120.307 120.200 -0.151 0.000 2.384 19 E HA 0.376 4.726 4.350 0.000 0.000 0.266 19 E C 0.479 177.020 176.600 -0.098 0.000 1.012 19 E CA 0.600 56.931 56.400 -0.114 0.000 0.901 19 E CB -0.184 29.435 29.700 -0.134 0.000 0.967 19 E HN 0.774 nan 8.360 nan 0.000 0.435 25 H N -1.601 117.436 119.070 -0.055 0.000 2.528 25 H HA 0.402 4.958 4.556 0.000 0.000 0.282 25 H C 0.950 176.442 175.328 0.272 0.000 1.097 25 H CA -0.114 55.961 56.048 0.046 0.000 1.121 25 H CB 0.102 29.861 29.762 -0.005 0.000 1.590 25 H HN 0.396 nan 8.280 nan 0.000 0.553 26 F N 1.755 121.754 119.950 0.081 0.000 2.216 26 F HA -0.191 4.336 4.527 0.000 0.000 0.300 26 F C 2.169 178.122 175.800 0.256 0.000 1.085 26 F CA 1.579 59.666 58.000 0.144 0.000 1.326 26 F CB 0.098 39.068 39.000 -0.050 0.000 1.027 26 F HN 0.183 nan 8.300 nan 0.000 0.497 27 S N -2.093 113.726 115.700 0.198 0.000 2.577 27 S HA 0.063 4.533 4.470 0.000 0.000 0.219 27 S C 0.288 174.931 174.600 0.070 0.000 0.962 27 S CA 0.033 58.279 58.200 0.077 0.000 0.921 27 S CB -0.135 63.100 63.200 0.058 0.000 0.789 27 S HN 0.279 nan 8.310 nan 0.000 0.497 28 D N 2.247 122.751 120.400 0.173 0.000 2.441 28 D HA 0.344 4.984 4.640 0.000 0.000 0.287 28 D C -1.883 174.501 176.300 0.141 0.000 1.198 28 D CA -2.277 51.814 54.000 0.151 0.000 0.894 28 D CB 1.520 42.443 40.800 0.204 0.000 1.070 28 D HN 0.066 nan 8.370 nan 0.000 0.499 29 P HA -0.107 nan 4.420 nan 0.000 0.228 29 P C 1.154 178.120 177.300 -0.557 0.000 1.151 29 P CA 0.842 63.443 63.100 -0.831 0.000 0.770 29 P CB -0.053 31.154 31.700 -0.821 0.000 0.786 30 T N -5.276 109.160 114.554 -0.197 0.000 3.085 30 T HA -0.110 4.240 4.350 0.000 0.000 0.263 30 T C 0.693 175.394 174.700 0.001 0.000 1.127 30 T CA -0.276 61.761 62.100 -0.104 0.000 1.103 30 T CB -1.175 67.666 68.868 -0.045 0.000 0.921 30 T HN -0.050 nan 8.240 nan 0.000 0.510 31 Y N 3.373 123.671 120.300 -0.003 0.000 2.677 31 Y HA 0.209 4.760 4.550 0.000 0.000 0.335 31 Y C 0.816 176.744 175.900 0.047 0.000 1.162 31 Y CA -0.400 57.724 58.100 0.040 0.000 1.483 31 Y CB -0.151 38.347 38.460 0.063 0.000 1.209 31 Y HN 0.283 nan 8.280 nan 0.000 0.528 32 K N 4.023 124.110 120.400 -0.521 0.000 3.020 32 K HA -0.401 3.919 4.320 0.000 0.000 0.266 32 K C -0.084 176.416 176.600 -0.167 0.000 1.067 32 K CA 0.900 56.952 56.287 -0.392 0.000 0.780 32 K CB -1.296 30.897 32.500 -0.511 0.000 1.220 32 K HN 0.930 nan 8.250 nan 0.000 0.483 33 N N -0.857 117.768 118.700 -0.126 0.000 2.708 33 N HA -0.236 4.504 4.740 0.000 0.000 0.251 33 N C 0.938 176.392 175.510 -0.093 0.000 1.017 33 N CA 1.554 54.533 53.050 -0.119 0.000 0.742 33 N CB -1.362 37.065 38.487 -0.100 0.000 0.943 33 N HN 0.737 nan 8.380 nan 0.000 0.539 34 W N -0.755 120.472 121.300 -0.120 0.000 2.388 34 W HA -0.004 4.656 4.660 -0.000 0.000 0.294 34 W C 1.566 178.061 176.519 -0.040 0.000 1.212 34 W CA 0.921 58.194 57.345 -0.120 0.000 1.271 34 W CB -1.108 28.300 29.460 -0.088 0.000 1.126 34 W HN 0.103 nan 8.180 nan 0.000 0.535 35 G N 1.512 109.827 108.800 -0.808 0.000 2.418 35 G HA2 -0.193 3.767 3.960 0.000 0.000 0.217 35 G HA3 -0.193 3.767 3.960 0.000 0.000 0.217 35 G C 1.809 176.596 174.900 -0.187 0.000 1.158 35 G CA 2.037 46.666 45.100 -0.785 0.000 0.771 35 G HN 0.412 nan 8.290 nan 0.000 0.545 36 A N 0.692 123.419 122.820 -0.154 0.000 1.930 36 A HA 0.062 4.382 4.320 0.000 0.000 0.217 36 A C 2.306 179.910 177.584 0.033 0.000 1.175 36 A CA 1.881 53.887 52.037 -0.051 0.000 0.627 36 A CB -0.273 18.690 19.000 -0.062 0.000 0.815 36 A HN 0.382 nan 8.150 nan 0.000 0.443 37 K N -1.212 119.198 120.400 0.017 0.000 2.057 37 K HA -0.140 4.180 4.320 0.000 0.000 0.206 37 K C 1.962 178.701 176.600 0.232 0.000 1.050 37 K CA 1.291 57.585 56.287 0.012 0.000 0.935 37 K CB -0.279 31.972 32.500 -0.416 0.000 0.715 37 K HN 0.776 nan 8.250 nan 0.000 0.439 38 W N 1.580 122.945 121.300 0.109 0.000 2.355 38 W HA -0.160 4.501 4.660 0.000 0.000 0.309 38 W C 1.724 178.369 176.519 0.211 0.000 1.206 38 W CA 1.850 59.351 57.345 0.260 0.000 1.284 38 W CB -0.409 29.262 29.460 0.352 0.000 1.145 38 W HN 0.166 nan 8.180 nan 0.000 0.502 39 G N 0.708 109.601 108.800 0.156 0.000 2.440 39 G HA2 -0.289 3.672 3.960 0.000 0.000 0.218 39 G HA3 -0.289 3.672 3.960 0.000 0.000 0.218 39 G C 1.686 176.579 174.900 -0.012 0.000 1.154 39 G CA 1.823 46.927 45.100 0.008 0.000 0.767 39 G HN 0.392 nan 8.290 nan 0.000 0.552 40 A N -0.206 122.660 122.820 0.076 0.000 1.940 40 A HA 0.203 4.523 4.320 0.000 0.000 0.219 40 A C 1.524 179.178 177.584 0.117 0.000 1.176 40 A CA 0.766 52.870 52.037 0.111 0.000 0.631 40 A CB -0.329 18.775 19.000 0.173 0.000 0.814 40 A HN 0.393 nan 8.150 nan 0.000 0.446 44 W N 1.022 122.334 121.300 0.020 0.000 2.363 44 W HA 0.119 4.780 4.660 0.001 0.000 0.296 44 W C 1.571 178.128 176.519 0.063 0.000 1.212 44 W CA 1.822 59.201 57.345 0.057 0.000 1.260 44 W CB -1.147 28.371 29.460 0.096 0.000 1.131 44 W HN 0.513 nan 8.180 nan 0.000 0.530 45 A N 1.506 123.604 122.820 -1.203 0.000 1.935 45 A HA 0.053 4.373 4.320 0.000 0.000 0.214 45 A C 2.272 179.582 177.584 -0.456 0.000 1.178 45 A CA 1.078 52.414 52.037 -1.168 0.000 0.640 45 A CB -0.964 17.121 19.000 -1.525 0.000 0.825 45 A HN 0.296 nan 8.150 nan 0.000 0.447 46 L N 0.022 121.041 121.223 -0.341 0.000 2.465 46 L HA -0.040 4.300 4.340 0.000 0.000 0.224 46 L C 2.106 178.919 176.870 -0.094 0.000 1.145 46 L CA 0.755 55.494 54.840 -0.168 0.000 0.834 46 L CB -0.238 41.747 42.059 -0.123 0.000 0.944 46 L HN 0.259 nan 8.230 nan 0.000 0.451 47 S N -1.256 114.402 115.700 -0.071 0.000 2.489 47 S HA 0.006 4.476 4.470 0.000 0.000 0.228 47 S C 0.811 175.416 174.600 0.009 0.000 0.995 47 S CA 0.322 58.517 58.200 -0.008 0.000 0.934 47 S CB -0.023 63.200 63.200 0.039 0.000 0.771 47 S HN 0.334 nan 8.310 nan 0.000 0.522 48 Q N 1.735 121.535 119.800 -0.001 0.000 2.304 48 Q HA 0.144 4.484 4.340 0.000 0.000 0.260 48 Q C 1.137 177.155 176.000 0.029 0.000 0.965 48 Q CA -0.172 55.654 55.803 0.038 0.000 0.898 48 Q CB 0.580 29.354 28.738 0.059 0.000 1.196 48 Q HN 0.230 nan 8.270 nan 0.000 0.402 49 Q N 3.190 123.015 119.800 0.042 0.000 2.096 49 Q HA -0.260 4.080 4.340 0.000 0.000 0.208 49 Q C 1.330 177.340 176.000 0.016 0.000 0.993 49 Q CA 1.948 57.765 55.803 0.024 0.000 0.862 49 Q CB -0.230 28.529 28.738 0.034 0.000 0.915 49 Q HN 0.797 nan 8.270 nan 0.000 0.416 50 Y N 0.587 120.857 120.300 -0.052 0.000 2.181 50 Y HA -0.175 4.375 4.550 0.000 0.000 0.288 50 Y C 2.218 178.046 175.900 -0.120 0.000 1.146 50 Y CA 1.741 59.792 58.100 -0.081 0.000 1.164 50 Y CB -0.221 38.202 38.460 -0.063 0.000 0.982 50 Y HN 0.101 nan 8.280 nan 0.000 0.515 51 L N -0.566 120.656 121.223 -0.002 0.000 2.131 51 L HA -0.139 4.201 4.340 0.000 0.000 0.206 51 L C 2.516 179.296 176.870 -0.149 0.000 1.087 51 L CA 1.037 55.818 54.840 -0.098 0.000 0.767 51 L CB -0.429 41.608 42.059 -0.036 0.000 0.917 51 L HN 0.129 nan 8.230 nan 0.000 0.441 52 R N -0.286 120.150 120.500 -0.108 0.000 2.091 52 R HA -0.190 4.150 4.340 0.000 0.000 0.238 52 R C 2.282 178.501 176.300 -0.134 0.000 1.136 52 R CA 1.299 57.340 56.100 -0.097 0.000 0.959 52 R CB -0.261 30.001 30.300 -0.063 0.000 0.856 52 R HN 0.274 nan 8.270 nan 0.000 0.437 53 E N 1.147 121.234 120.200 -0.187 0.000 2.072 53 E HA -0.195 4.155 4.350 0.000 0.000 0.191 53 E C 1.787 178.216 176.600 -0.285 0.000 0.985 53 E CA 1.256 57.524 56.400 -0.221 0.000 0.801 53 E CB 0.150 29.703 29.700 -0.245 0.000 0.750 53 E HN -0.033 nan 8.360 nan 0.000 0.452 54 K N 0.537 120.681 120.400 -0.426 0.000 2.097 54 K HA -0.008 4.312 4.320 0.000 0.000 0.205 54 K C 2.065 178.515 176.600 -0.249 0.000 1.050 54 K CA 0.932 56.941 56.287 -0.462 0.000 0.938 54 K CB -0.235 31.826 32.500 -0.732 0.000 0.718 54 K HN 0.149 nan 8.250 nan 0.000 0.442 55 L N 0.320 121.432 121.223 -0.186 0.000 2.592 55 L HA 0.178 4.518 4.340 0.000 0.000 0.227 55 L C -0.064 176.767 176.870 -0.066 0.000 1.127 55 L CA -0.022 54.759 54.840 -0.097 0.000 0.884 55 L CB -0.129 41.886 42.059 -0.073 0.000 1.065 55 L HN 0.139 nan 8.230 nan 0.000 0.457 56 K N 0.252 120.599 120.400 -0.088 0.000 3.150 56 K HA -0.195 4.125 4.320 0.000 0.000 0.267 56 K C 0.797 177.373 176.600 -0.040 0.000 1.028 56 K CA 0.091 56.340 56.287 -0.063 0.000 0.753 56 K CB -1.518 30.955 32.500 -0.045 0.000 1.288 56 K HN 0.338 nan 8.250 nan 0.000 0.473 57 L N -0.954 120.242 121.223 -0.046 0.000 2.307 57 L HA 0.092 4.432 4.340 0.000 0.000 0.211 57 L C 1.258 178.112 176.870 -0.027 0.000 1.099 57 L CA 0.983 55.806 54.840 -0.028 0.000 0.816 57 L CB 0.091 42.131 42.059 -0.032 0.000 0.952 57 L HN 0.613 nan 8.230 nan 0.000 0.455 58 G N -0.728 108.050 108.800 -0.037 0.000 2.341 58 G HA2 0.176 4.136 3.960 0.000 0.000 0.293 58 G HA3 0.176 4.136 3.960 0.000 0.000 0.293 58 G C -0.816 174.062 174.900 -0.037 0.000 1.298 58 G CA -0.228 44.853 45.100 -0.031 0.000 0.868 58 G HN -0.047 nan 8.290 nan 0.000 0.540 59 T N -1.520 113.016 114.554 -0.029 0.000 2.881 59 T HA 0.803 5.153 4.350 0.000 0.000 0.278 59 T C 1.277 175.964 174.700 -0.022 0.000 0.982 59 T CA 0.875 62.958 62.100 -0.029 0.000 0.989 59 T CB 1.156 70.010 68.868 -0.023 0.000 1.058 59 T HN 2.717 nan 8.240 nan 0.000 0.529 60 G N -0.497 108.292 108.800 -0.019 0.000 2.697 60 G HA2 0.366 4.326 3.960 0.000 0.000 0.240 60 G HA3 0.366 4.326 3.960 0.000 0.000 0.240 60 G C 0.178 175.073 174.900 -0.008 0.000 1.346 60 G CA -0.187 44.907 45.100 -0.010 0.000 0.887 60 G HN 2.639 nan 8.290 nan 0.000 0.569 61 G N -2.016 106.786 108.800 0.003 0.000 2.347 61 G HA2 0.487 4.447 3.960 0.000 0.000 0.477 61 G HA3 0.487 4.447 3.960 0.000 0.000 0.477 61 G C -0.546 174.368 174.900 0.024 0.000 1.349 61 G CA 0.286 45.392 45.100 0.011 0.000 1.000 61 G HN 1.143 nan 8.290 nan 0.000 0.605 62 E N 0.091 120.313 120.200 0.037 0.000 2.392 62 E HA 0.459 4.809 4.350 0.000 0.000 0.264 62 E C 0.740 177.369 176.600 0.050 0.000 1.024 62 E CA 0.671 57.100 56.400 0.048 0.000 0.903 62 E CB 0.876 30.618 29.700 0.070 0.000 0.963 62 E HN 0.753 nan 8.360 nan 0.000 0.432 63 T N -0.858 113.722 114.554 0.043 0.000 2.907 63 T HA 0.803 5.153 4.350 0.000 0.000 0.290 63 T C 0.349 175.071 174.700 0.036 0.000 1.066 63 T CA -0.133 61.991 62.100 0.040 0.000 1.012 63 T CB 2.109 70.996 68.868 0.031 0.000 1.184 63 T HN 0.750 nan 8.240 nan 0.000 0.522 64 G N 0.992 109.809 108.800 0.028 0.000 2.318 64 G HA2 0.105 4.065 3.960 0.000 0.000 0.367 64 G HA3 0.105 4.065 3.960 0.000 0.000 0.367 64 G C -2.588 172.320 174.900 0.013 0.000 1.260 64 G CA -0.188 44.924 45.100 0.020 0.000 1.055 64 G HN 0.627 nan 8.290 nan 0.000 0.484 65 P HA 0.029 nan 4.420 nan 0.000 0.216 65 P C 2.118 179.410 177.300 -0.013 0.000 1.150 65 P CA 1.764 64.859 63.100 -0.008 0.000 0.837 65 P CB 0.033 31.727 31.700 -0.009 0.000 0.786 66 V N -0.015 119.904 119.914 0.009 0.000 2.358 66 V HA -0.235 3.885 4.120 0.000 0.000 0.246 66 V C 2.347 178.467 176.094 0.044 0.000 1.047 66 V CA 2.174 64.475 62.300 0.001 0.000 1.035 66 V CB -1.398 30.474 31.823 0.082 0.000 0.658 66 V HN 0.146 nan 8.190 nan 0.000 0.452 67 N N -0.021 118.712 118.700 0.056 0.000 2.120 67 N HA -0.119 4.621 4.740 0.000 0.000 0.188 67 N C 0.757 176.266 175.510 -0.003 0.000 1.024 67 N CA 1.093 54.176 53.050 0.055 0.000 0.852 67 N CB -0.206 38.319 38.487 0.063 0.000 1.003 67 N HN 0.486 nan 8.380 nan 0.000 0.424 71 R N 0.543 120.816 120.500 -0.379 0.000 2.073 71 R HA -0.212 4.128 4.340 0.000 0.000 0.234 71 R C 2.346 178.473 176.300 -0.288 0.000 1.134 71 R CA 2.575 58.147 56.100 -0.881 0.000 0.952 71 R CB -0.571 29.199 30.300 -0.883 0.000 0.850 71 R HN 0.839 nan 8.270 nan 0.000 0.433 72 H N -0.060 118.893 119.070 -0.194 0.000 2.353 72 H HA -0.044 4.512 4.556 0.000 0.000 0.300 72 H C 1.615 176.909 175.328 -0.056 0.000 1.090 72 H CA 2.498 58.480 56.048 -0.109 0.000 1.327 72 H CB -0.349 29.346 29.762 -0.111 0.000 1.383 72 H HN 0.171 nan 8.280 nan 0.000 0.508 73 T N 0.205 114.685 114.554 -0.124 0.000 2.720 73 T HA -0.188 4.163 4.350 0.000 0.000 0.268 73 T C 1.741 176.476 174.700 0.059 0.000 1.037 73 T CA 1.509 63.560 62.100 -0.081 0.000 1.144 73 T CB -0.624 68.319 68.868 0.125 0.000 0.864 73 T HN 0.375 nan 8.240 nan 0.000 0.444 74 F N 1.747 121.696 119.950 -0.001 0.000 2.084 74 F HA -0.022 4.505 4.527 -0.000 0.000 0.296 74 F C 2.381 178.211 175.800 0.050 0.000 1.111 74 F CA 1.299 59.359 58.000 0.100 0.000 1.224 74 F CB -0.148 38.980 39.000 0.213 0.000 0.991 74 F HN 0.116 nan 8.300 nan 0.000 0.471 75 E N 0.303 120.628 120.200 0.209 0.000 2.153 75 E HA -0.235 4.115 4.350 0.000 0.000 0.194 75 E C 2.111 178.665 176.600 -0.077 0.000 0.988 75 E CA 1.197 57.663 56.400 0.110 0.000 0.811 75 E CB -0.246 29.533 29.700 0.131 0.000 0.746 75 E HN 0.560 nan 8.360 nan 0.000 0.466 76 R N 0.707 121.083 120.500 -0.208 0.000 2.235 76 R HA 0.024 4.364 4.340 0.000 0.000 0.213 76 R C 0.345 176.562 176.300 -0.137 0.000 1.059 76 R CA 0.712 56.667 56.100 -0.242 0.000 0.997 76 R CB -0.200 29.778 30.300 -0.537 0.000 0.884 76 R HN -0.170 nan 8.270 nan 0.000 0.462 77 T N 0.486 114.959 114.554 -0.135 0.000 2.771 77 T HA 0.337 4.687 4.350 0.000 0.000 0.291 77 T C 0.765 175.368 174.700 -0.161 0.000 0.954 77 T CA -0.208 61.815 62.100 -0.127 0.000 1.045 77 T CB 1.732 70.466 68.868 -0.223 0.000 0.917 77 T HN 0.394 nan 8.240 nan 0.000 0.484 78 G N 1.303 110.031 108.800 -0.121 0.000 2.939 78 G HA2 0.559 4.519 3.960 0.000 0.000 0.216 78 G HA3 0.559 4.519 3.960 0.000 0.000 0.216 78 G C 0.195 175.060 174.900 -0.058 0.000 1.125 78 G CA 0.143 45.195 45.100 -0.079 0.000 0.766 78 G HN 0.975 nan 8.290 nan 0.000 0.541 79 A N -0.309 122.441 122.820 -0.117 0.000 2.594 79 A HA 0.697 5.017 4.320 0.000 0.000 0.296 79 A C -1.845 175.625 177.584 -0.190 0.000 1.061 79 A CA -0.716 51.300 52.037 -0.035 0.000 0.689 79 A CB 1.057 20.095 19.000 0.064 0.000 1.280 79 A HN 0.226 nan 8.150 nan 0.000 0.406 80 H N -0.120 118.919 119.070 -0.051 0.000 2.622 80 H HA 0.808 5.364 4.556 0.000 0.000 0.363 80 H C -0.259 175.044 175.328 -0.043 0.000 1.151 80 H CA -0.302 55.689 56.048 -0.096 0.000 1.184 80 H CB 1.562 31.224 29.762 -0.167 0.000 1.643 80 H HN 0.627 nan 8.280 nan 0.000 0.531 84 K N -0.332 120.157 120.400 0.149 0.000 2.167 84 K HA 0.157 4.477 4.320 0.000 0.000 0.203 84 K C 1.642 178.331 176.600 0.149 0.000 1.052 84 K CA 0.706 57.102 56.287 0.180 0.000 0.956 84 K CB -0.064 32.508 32.500 0.119 0.000 0.735 84 K HN 0.359 nan 8.250 nan 0.000 0.451 88 E N 1.001 120.999 120.200 -0.336 0.000 2.085 88 E HA -0.069 4.281 4.350 0.000 0.000 0.194 88 E C 2.196 178.340 176.600 -0.760 0.000 0.994 88 E CA 1.359 57.448 56.400 -0.518 0.000 0.801 88 E CB -0.577 28.941 29.700 -0.304 0.000 0.743 88 E HN 0.595 nan 8.360 nan 0.000 0.453 89 G N 0.653 108.998 108.800 -0.759 0.000 2.440 89 G HA2 -0.251 3.709 3.960 0.000 0.000 0.218 89 G HA3 -0.251 3.709 3.960 0.000 0.000 0.218 89 G C 1.545 175.878 174.900 -0.945 0.000 1.154 89 G CA 0.816 45.320 45.100 -0.994 0.000 0.767 89 G HN 0.395 nan 8.290 nan 0.000 0.552 90 G N 0.114 108.130 108.800 -1.307 0.000 2.403 90 G HA2 -0.079 3.881 3.960 0.000 0.000 0.216 90 G HA3 -0.079 3.881 3.960 0.000 0.000 0.216 90 G C 1.468 175.606 174.900 -1.270 0.000 1.154 90 G CA 0.993 44.651 45.100 -2.404 0.000 0.784 90 G HN 0.523 nan 8.290 nan 0.000 0.538 91 E N 0.163 119.760 120.200 -1.006 0.000 2.097 91 E HA -0.171 4.179 4.350 0.000 0.000 0.196 91 E C 2.612 179.051 176.600 -0.268 0.000 1.000 91 E CA 0.832 56.912 56.400 -0.533 0.000 0.804 91 E CB 0.010 29.210 29.700 -0.833 0.000 0.740 91 E HN 0.253 nan 8.360 nan 0.000 0.454 92 R N -0.969 119.310 120.500 -0.369 0.000 2.066 92 R HA 0.007 4.347 4.340 0.000 0.000 0.224 92 R C 2.327 178.626 176.300 -0.001 0.000 1.122 92 R CA 1.208 57.222 56.100 -0.144 0.000 0.974 92 R CB -0.436 29.771 30.300 -0.155 0.000 0.871 92 R HN 0.225 nan 8.270 nan 0.000 0.435 93 G N -0.415 108.352 108.800 -0.054 0.000 2.939 93 G HA2 -0.043 3.917 3.960 0.000 0.000 0.210 93 G HA3 -0.043 3.917 3.960 0.000 0.000 0.210 93 G C 0.032 174.975 174.900 0.072 0.000 1.160 93 G CA -0.350 44.788 45.100 0.063 0.000 0.770 93 G HN 0.068 nan 8.290 nan 0.000 0.543 94 W N 1.205 122.579 121.300 0.122 0.000 2.303 94 W HA 0.423 5.083 4.660 -0.000 0.000 0.334 94 W C -1.890 174.677 176.519 0.080 0.000 1.197 94 W CA -3.079 54.326 57.345 0.100 0.000 1.262 94 W CB 0.327 29.860 29.460 0.121 0.000 1.153 94 W HN -0.079 nan 8.180 nan 0.000 0.596 95 P HA -0.002 nan 4.420 nan 0.000 0.273 95 P C 0.782 178.177 177.300 0.158 0.000 1.250 95 P CA 0.007 63.211 63.100 0.173 0.000 0.793 95 P CB 0.967 32.731 31.700 0.107 0.000 1.011 96 E N 0.457 120.724 120.200 0.111 0.000 2.097 96 E HA -0.233 4.117 4.350 0.000 0.000 0.196 96 E C 0.491 177.102 176.600 0.017 0.000 1.000 96 E CA 0.959 57.405 56.400 0.076 0.000 0.804 96 E CB 0.044 29.784 29.700 0.066 0.000 0.740 96 E HN 0.536 nan 8.360 nan 0.000 0.454 97 E N 0.700 120.911 120.200 0.018 0.000 1.814 97 E HA 0.252 4.602 4.350 0.000 0.000 0.264 97 E C -0.977 175.574 176.600 -0.081 0.000 1.179 97 E CA -0.396 55.996 56.400 -0.014 0.000 0.972 97 E CB 0.382 30.104 29.700 0.038 0.000 1.077 97 E HN 0.301 nan 8.360 nan 0.000 0.417 98 A N 5.492 128.225 122.820 -0.144 0.000 2.483 98 A HA 0.164 4.484 4.320 0.000 0.000 0.238 98 A C -1.782 175.449 177.584 -0.588 0.000 1.070 98 A CA -1.023 50.872 52.037 -0.236 0.000 0.770 98 A CB 0.102 19.057 19.000 -0.075 0.000 1.008 98 A HN 0.623 nan 8.150 nan 0.000 0.497 99 P HA 0.218 nan 4.420 nan 0.000 0.228 99 P C -0.382 176.189 177.300 -1.216 0.000 1.764 99 P CA 0.321 62.903 63.100 -0.863 0.000 0.929 99 P CB -0.216 31.052 31.700 -0.721 0.000 1.675 100 F N -1.141 118.391 119.950 -0.698 0.000 2.537 100 F HA 0.186 4.713 4.527 0.000 0.000 0.275 100 F C 1.537 177.155 175.800 -0.304 0.000 0.947 100 F CA 0.154 57.797 58.000 -0.594 0.000 1.238 100 F CB -0.657 37.841 39.000 -0.836 0.000 1.071 100 F HN 0.041 nan 8.300 nan 0.000 0.749 101 H N 1.021 120.072 119.070 -0.032 0.000 2.862 101 H HA -0.140 4.416 4.556 -0.000 0.000 0.290 101 H C 0.023 175.330 175.328 -0.035 0.000 1.211 101 H CA 1.069 57.103 56.048 -0.023 0.000 1.140 101 H CB -2.470 27.335 29.762 0.072 0.000 1.341 101 H HN 0.428 nan 8.280 nan 0.000 0.392 102 T N -4.058 110.501 114.554 0.008 0.000 2.787 102 T HA 0.570 4.920 4.350 0.000 0.000 0.297 102 T C -3.183 171.457 174.700 -0.100 0.000 1.221 102 T CA -2.014 60.091 62.100 0.009 0.000 1.006 102 T CB 3.413 72.340 68.868 0.099 0.000 1.328 102 T HN -0.193 nan 8.240 nan 0.000 0.509 103 P HA 0.426 nan 4.420 nan 0.000 0.268 103 P C -1.074 176.048 177.300 -0.297 0.000 1.205 103 P CA -0.367 62.647 63.100 -0.144 0.000 0.771 103 P CB 0.517 32.222 31.700 0.009 0.000 0.858 104 V N 4.282 123.850 119.914 -0.578 0.000 2.577 104 V HA 0.295 4.415 4.120 0.000 0.000 0.303 104 V C -0.941 174.779 176.094 -0.622 0.000 1.042 104 V CA -0.505 61.470 62.300 -0.541 0.000 0.872 104 V CB 1.308 32.656 31.823 -0.791 0.000 0.998 104 V HN 0.359 nan 8.190 nan 0.000 0.423 105 Y N 3.367 123.639 120.300 -0.047 0.000 2.369 105 Y HA 0.555 5.105 4.550 -0.000 0.000 0.337 105 Y C 0.139 176.017 175.900 -0.037 0.000 0.961 105 Y CA -0.777 57.305 58.100 -0.030 0.000 1.186 105 Y CB 1.763 40.208 38.460 -0.026 0.000 1.139 105 Y HN 0.373 nan 8.280 nan 0.000 0.494 106 V N 5.926 125.808 119.914 -0.052 0.000 2.350 106 V HA 0.240 4.361 4.120 0.000 0.000 0.276 106 V C 0.059 176.184 176.094 0.052 0.000 1.028 106 V CA -0.902 61.379 62.300 -0.032 0.000 0.860 106 V CB 0.917 32.581 31.823 -0.264 0.000 0.990 106 V HN 0.617 nan 8.190 nan 0.000 0.453 107 L N 5.028 126.303 121.223 0.087 0.000 2.361 107 L HA 0.502 4.842 4.340 0.000 0.000 0.278 107 L C 0.425 177.306 176.870 0.018 0.000 1.113 107 L CA 0.769 55.639 54.840 0.052 0.000 0.849 107 L CB 0.961 43.049 42.059 0.048 0.000 1.155 107 L HN 0.777 nan 8.230 nan 0.000 0.452 108 T N 0.061 114.600 114.554 -0.025 0.000 2.840 108 T HA 0.270 4.620 4.350 0.000 0.000 0.317 108 T C 0.363 174.979 174.700 -0.140 0.000 1.401 108 T CA -0.540 61.529 62.100 -0.051 0.000 1.028 108 T CB 0.903 69.805 68.868 0.058 0.000 1.317 108 T HN 0.641 nan 8.240 nan 0.000 0.495 109 H N 0.650 119.736 119.070 0.027 0.000 2.529 109 H HA 0.267 4.823 4.556 0.000 0.000 0.277 109 H C 0.898 176.223 175.328 -0.005 0.000 0.999 109 H CA 0.439 56.494 56.048 0.011 0.000 1.256 109 H CB 0.398 30.161 29.762 0.001 0.000 1.402 109 H HN 0.459 nan 8.280 nan 0.000 0.566 110 E N 1.944 122.180 120.200 0.061 0.000 2.299 110 E HA 0.032 4.382 4.350 0.000 0.000 0.272 110 E C -0.369 176.212 176.600 -0.031 0.000 1.043 110 E CA -0.475 55.913 56.400 -0.020 0.000 0.895 110 E CB 0.471 30.103 29.700 -0.113 0.000 1.011 110 E HN 0.325 nan 8.360 nan 0.000 0.432 111 R N 3.911 124.397 120.500 -0.024 0.000 2.351 111 R HA 0.215 4.555 4.340 0.000 0.000 0.318 111 R C 0.079 176.338 176.300 -0.069 0.000 1.055 111 R CA 0.222 56.315 56.100 -0.012 0.000 0.968 111 R CB 0.595 30.895 30.300 -0.000 0.000 0.974 111 R HN 0.404 nan 8.270 nan 0.000 0.439 112 R N 2.320 122.787 120.500 -0.054 0.000 2.561 112 R HA 0.188 4.528 4.340 0.000 0.000 0.266 112 R C -1.054 175.270 176.300 0.041 0.000 1.091 112 R CA -0.774 55.233 56.100 -0.155 0.000 0.927 112 R CB 1.185 31.124 30.300 -0.602 0.000 1.240 112 R HN 0.505 nan 8.270 nan 0.000 0.449 113 N N 3.273 121.998 118.700 0.042 0.000 2.415 113 N HA 0.200 4.941 4.740 0.000 0.000 0.248 113 N C -2.371 173.306 175.510 0.280 0.000 1.271 113 N CA -1.192 51.943 53.050 0.142 0.000 0.913 113 N CB 0.360 38.900 38.487 0.088 0.000 1.129 113 N HN 0.406 nan 8.380 nan 0.000 0.444 114 P HA 0.006 nan 4.420 nan 0.000 0.269 114 P C -0.631 176.850 177.300 0.302 0.000 1.217 114 P CA 0.121 63.309 63.100 0.146 0.000 0.783 114 P CB 0.351 31.940 31.700 -0.186 0.000 0.898 115 W N 3.135 124.489 121.300 0.089 0.000 2.587 115 W HA 0.426 5.086 4.660 -0.000 0.000 0.324 115 W C -1.802 174.794 176.519 0.128 0.000 1.008 115 W CA -0.693 56.764 57.345 0.187 0.000 1.265 115 W CB 0.800 30.486 29.460 0.377 0.000 1.328 115 W HN -0.002 nan 8.180 nan 0.000 0.432 116 V N 7.967 127.874 119.914 -0.012 0.000 2.509 116 V HA 0.558 4.678 4.120 0.000 0.000 0.284 116 V C 0.198 176.090 176.094 -0.337 0.000 1.047 116 V CA -0.725 61.468 62.300 -0.178 0.000 0.952 116 V CB 1.055 32.835 31.823 -0.073 0.000 0.988 116 V HN 0.295 nan 8.190 nan 0.000 0.469 117 R N 4.179 124.480 120.500 -0.332 0.000 2.803 117 R HA 0.556 4.896 4.340 0.000 0.000 0.276 117 R C -2.815 173.391 176.300 -0.157 0.000 0.978 117 R CA -2.678 53.239 56.100 -0.305 0.000 0.939 117 R CB 0.990 31.090 30.300 -0.334 0.000 1.179 117 R HN 0.370 nan 8.270 nan 0.000 0.472 118 P HA 0.064 nan 4.420 nan 0.000 0.267 118 P C 0.555 177.847 177.300 -0.013 0.000 1.200 118 P CA 0.501 63.579 63.100 -0.037 0.000 0.772 118 P CB 0.393 32.087 31.700 -0.011 0.000 0.855 119 G N 0.960 109.781 108.800 0.036 0.000 2.131 119 G HA2 0.020 3.980 3.960 0.000 0.000 0.223 119 G HA3 0.020 3.980 3.960 0.000 0.000 0.223 119 G C 0.683 175.697 174.900 0.191 0.000 0.990 119 G CA 0.221 45.405 45.100 0.141 0.000 0.671 119 G HN 1.092 nan 8.290 nan 0.000 0.521 120 G N -1.828 107.001 108.800 0.050 0.000 2.137 120 G HA2 0.032 3.992 3.960 0.000 0.000 0.237 120 G HA3 0.032 3.992 3.960 0.000 0.000 0.237 120 G C 0.155 175.022 174.900 -0.055 0.000 1.002 120 G CA 0.789 45.903 45.100 0.023 0.000 0.702 120 G HN 1.644 nan 8.290 nan 0.000 0.515 121 T N 1.233 115.688 114.554 -0.165 0.000 2.771 121 T HA 0.632 4.982 4.350 0.000 0.000 0.281 121 T C -0.014 174.440 174.700 -0.409 0.000 0.982 121 T CA 0.128 62.023 62.100 -0.342 0.000 0.978 121 T CB 1.833 70.424 68.868 -0.462 0.000 0.930 121 T HN 0.220 nan 8.240 nan 0.000 0.447 122 T N 3.559 117.828 114.554 -0.475 0.000 2.841 122 T HA 0.510 4.860 4.350 0.000 0.000 0.285 122 T C -0.673 173.562 174.700 -0.775 0.000 0.991 122 T CA -0.507 61.270 62.100 -0.538 0.000 0.966 122 T CB 0.387 68.966 68.868 -0.482 0.000 0.962 122 T HN 0.335 nan 8.240 nan 0.000 0.438 123 F N 2.791 122.446 119.950 -0.491 0.000 2.411 123 F HA 0.497 5.024 4.527 -0.000 0.000 0.350 123 F C -0.115 175.138 175.800 -0.912 0.000 1.114 123 F CA -0.730 56.910 58.000 -0.599 0.000 1.135 123 F CB 0.607 39.402 39.000 -0.343 0.000 1.120 123 F HN 0.498 nan 8.300 nan 0.000 0.495 124 Y N 2.583 122.513 120.300 -0.616 0.000 2.377 124 Y HA 0.498 5.048 4.550 -0.000 0.000 0.339 124 Y C -0.800 174.744 175.900 -0.594 0.000 1.011 124 Y CA -1.127 56.699 58.100 -0.457 0.000 1.093 124 Y CB 1.168 39.468 38.460 -0.267 0.000 1.201 124 Y HN 0.338 nan 8.280 nan 0.000 0.455 125 F N 2.561 122.580 119.950 0.115 0.000 2.361 125 F HA 0.484 5.011 4.527 0.000 0.000 0.364 125 F C -0.376 175.467 175.800 0.071 0.000 1.120 125 F CA -1.027 56.986 58.000 0.020 0.000 1.102 125 F CB 0.802 39.758 39.000 -0.074 0.000 1.183 125 F HN 0.075 nan 8.300 nan 0.000 0.476 126 V N 4.066 124.081 119.914 0.170 0.000 2.370 126 V HA 0.210 4.330 4.120 0.000 0.000 0.279 126 V C 0.233 176.370 176.094 0.071 0.000 1.029 126 V CA -0.545 61.832 62.300 0.128 0.000 0.870 126 V CB 1.307 33.206 31.823 0.126 0.000 0.984 126 V HN 0.779 nan 8.190 nan 0.000 0.451 127 N N 2.114 120.847 118.700 0.055 0.000 2.254 127 N HA 0.027 4.767 4.740 0.000 0.000 0.190 127 N C 0.222 175.732 175.510 -0.002 0.000 1.107 127 N CA 0.167 53.227 53.050 0.016 0.000 0.869 127 N CB 0.466 38.978 38.487 0.043 0.000 0.983 127 N HN 0.818 nan 8.380 nan 0.000 0.487 128 D N 0.137 120.541 120.400 0.007 0.000 2.501 128 D HA 0.271 4.911 4.640 0.000 0.000 0.226 128 D C 0.779 177.072 176.300 -0.011 0.000 1.198 128 D CA -0.592 53.409 54.000 0.002 0.000 0.830 128 D CB 0.045 40.851 40.800 0.009 0.000 1.014 128 D HN 0.129 nan 8.370 nan 0.000 0.496 129 G N 1.534 110.318 108.800 -0.026 0.000 2.603 129 G HA2 -0.154 3.806 3.960 0.000 0.000 0.686 129 G HA3 -0.154 3.806 3.960 0.000 0.000 0.686 129 G C -2.258 172.619 174.900 -0.039 0.000 1.286 129 G CA -0.424 44.650 45.100 -0.043 0.000 0.871 129 G HN -0.036 nan 8.290 nan 0.000 0.568 130 P HA -0.014 nan 4.420 nan 0.000 0.221 130 P C 1.263 178.570 177.300 0.012 0.000 1.150 130 P CA 1.676 64.695 63.100 -0.136 0.000 0.800 130 P CB 0.122 31.440 31.700 -0.636 0.000 0.787 131 E N -0.161 120.028 120.200 -0.018 0.000 2.072 131 E HA -0.166 4.184 4.350 0.000 0.000 0.191 131 E C 2.358 178.970 176.600 0.020 0.000 0.985 131 E CA 0.832 57.252 56.400 0.033 0.000 0.801 131 E CB -0.304 29.402 29.700 0.010 0.000 0.750 131 E HN 0.244 nan 8.360 nan 0.000 0.452 132 Q N 0.204 120.001 119.800 -0.004 0.000 2.084 132 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 132 Q C 2.284 178.246 176.000 -0.064 0.000 0.978 132 Q CA 1.405 57.190 55.803 -0.031 0.000 0.844 132 Q CB -0.334 28.391 28.738 -0.022 0.000 0.898 132 Q HN 0.263 nan 8.270 nan 0.000 0.426 133 A N 0.909 123.720 122.820 -0.016 0.000 1.902 133 A HA -0.169 4.151 4.320 0.000 0.000 0.217 133 A C 2.110 179.614 177.584 -0.134 0.000 1.181 133 A CA 1.339 53.349 52.037 -0.044 0.000 0.623 133 A CB -0.588 18.482 19.000 0.117 0.000 0.818 133 A HN 0.326 nan 8.150 nan 0.000 0.443 134 L N -0.364 120.860 121.223 0.001 0.000 2.093 134 L HA 0.030 4.370 4.340 0.000 0.000 0.208 134 L C 2.627 179.422 176.870 -0.125 0.000 1.085 134 L CA 1.998 56.812 54.840 -0.042 0.000 0.755 134 L CB -0.902 41.212 42.059 0.090 0.000 0.904 134 L HN 0.334 nan 8.230 nan 0.000 0.435 135 A N -0.404 122.350 122.820 -0.110 0.000 1.883 135 A HA -0.184 4.136 4.320 0.000 0.000 0.217 135 A C 2.276 179.727 177.584 -0.220 0.000 1.186 135 A CA 2.071 54.032 52.037 -0.126 0.000 0.624 135 A CB -0.898 18.048 19.000 -0.090 0.000 0.822 135 A HN 0.492 nan 8.150 nan 0.000 0.444 136 L N -0.938 120.073 121.223 -0.353 0.000 2.056 136 L HA -0.178 4.162 4.340 0.000 0.000 0.207 136 L C 3.085 179.520 176.870 -0.725 0.000 1.078 136 L CA 1.026 55.521 54.840 -0.575 0.000 0.749 136 L CB -0.500 41.059 42.059 -0.834 0.000 0.901 136 L HN 0.447 nan 8.230 nan 0.000 0.433 137 A N -0.122 122.266 122.820 -0.721 0.000 1.930 137 A HA -0.222 4.098 4.320 0.000 0.000 0.217 137 A C 2.422 179.894 177.584 -0.187 0.000 1.175 137 A CA 1.542 53.338 52.037 -0.402 0.000 0.627 137 A CB -0.503 18.370 19.000 -0.212 0.000 0.815 137 A HN 0.322 nan 8.150 nan 0.000 0.443 138 R N -0.240 120.155 120.500 -0.176 0.000 2.075 138 R HA -0.160 4.180 4.340 0.000 0.000 0.232 138 R C 2.211 178.452 176.300 -0.099 0.000 1.126 138 R CA 1.675 57.708 56.100 -0.111 0.000 0.963 138 R CB -0.276 29.971 30.300 -0.088 0.000 0.858 138 R HN 0.725 nan 8.270 nan 0.000 0.435 139 E N -0.132 119.993 120.200 -0.124 0.000 2.058 139 E HA -0.217 4.133 4.350 0.000 0.000 0.194 139 E C 1.711 178.267 176.600 -0.072 0.000 0.997 139 E CA 1.390 57.731 56.400 -0.099 0.000 0.801 139 E CB -0.134 29.494 29.700 -0.120 0.000 0.746 139 E HN 0.468 nan 8.360 nan 0.000 0.450 140 A N 0.882 123.660 122.820 -0.069 0.000 1.969 140 A HA -0.020 4.300 4.320 0.000 0.000 0.218 140 A C 2.308 179.890 177.584 -0.004 0.000 1.169 140 A CA 1.577 53.614 52.037 -0.001 0.000 0.635 140 A CB -0.542 18.527 19.000 0.114 0.000 0.810 140 A HN 0.413 nan 8.150 nan 0.000 0.445 141 A N -1.370 121.434 122.820 -0.026 0.000 2.067 141 A HA 0.399 4.719 4.320 0.000 0.000 0.217 141 A C 1.994 179.558 177.584 -0.034 0.000 1.156 141 A CA 1.514 53.532 52.037 -0.032 0.000 0.683 141 A CB -1.152 17.818 19.000 -0.049 0.000 0.808 141 A HN 1.915 nan 8.150 nan 0.000 0.455 142 G N -0.222 108.557 108.800 -0.035 0.000 2.583 142 G HA2 -0.363 3.597 3.960 0.000 0.000 0.292 142 G HA3 -0.363 3.597 3.960 0.000 0.000 0.292 142 G C 0.534 175.412 174.900 -0.038 0.000 1.203 142 G CA 0.520 45.600 45.100 -0.033 0.000 0.987 142 G HN 0.461 nan 8.290 nan 0.000 0.554 143 E N 1.206 121.386 120.200 -0.034 0.000 2.502 143 E HA 0.067 4.417 4.350 0.000 0.000 0.194 143 E C 1.572 178.147 176.600 -0.041 0.000 1.062 143 E CA 0.066 56.444 56.400 -0.037 0.000 0.867 143 E CB 0.128 29.810 29.700 -0.030 0.000 0.888 143 E HN 0.340 nan 8.360 nan 0.000 0.510 144 R N 1.059 121.535 120.500 -0.040 0.000 2.541 144 R HA 0.185 4.525 4.340 0.000 0.000 0.263 144 R C -0.003 176.272 176.300 -0.041 0.000 1.112 144 R CA -0.588 55.486 56.100 -0.044 0.000 1.170 144 R CB 0.571 30.842 30.300 -0.049 0.000 1.167 144 R HN -0.029 nan 8.270 nan 0.000 0.582 145 D N 0.468 120.855 120.400 -0.023 0.000 2.387 145 D HA 0.304 4.944 4.640 0.000 0.000 0.251 145 D C -0.112 176.201 176.300 0.022 0.000 1.141 145 D CA -0.130 53.894 54.000 0.039 0.000 0.987 145 D CB 0.938 41.810 40.800 0.120 0.000 1.116 145 D HN 0.237 nan 8.370 nan 0.000 0.491 146 I N 0.724 121.307 120.570 0.021 0.000 2.382 146 I HA 0.253 4.423 4.170 0.000 0.000 0.286 146 I C 0.278 176.185 176.117 -0.349 0.000 1.002 146 I CA -0.608 60.605 61.300 -0.144 0.000 1.135 146 I CB 1.475 39.395 38.000 -0.132 0.000 1.288 146 I HN -0.042 nan 8.210 nan 0.000 0.448 147 R N 6.762 126.908 120.500 -0.589 0.000 2.229 147 R HA 0.549 4.889 4.340 0.000 0.000 0.328 147 R C -0.789 175.216 176.300 -0.491 0.000 1.009 147 R CA -0.584 54.946 56.100 -0.950 0.000 0.864 147 R CB 0.815 30.571 30.300 -0.907 0.000 1.085 147 R HN 0.599 nan 8.270 nan 0.000 0.453 148 I N 4.237 124.539 120.570 -0.447 0.000 2.278 148 I HA 0.015 4.185 4.170 0.000 0.000 0.296 148 I C 1.009 177.074 176.117 -0.086 0.000 1.121 148 I CA 0.096 61.255 61.300 -0.235 0.000 1.267 148 I CB 1.470 39.327 38.000 -0.239 0.000 1.447 148 I HN 0.755 nan 8.210 nan 0.000 0.509 149 S N 4.016 119.740 115.700 0.040 0.000 2.383 149 S HA 0.105 4.576 4.470 0.000 0.000 0.227 149 S C 0.965 175.683 174.600 0.197 0.000 1.026 149 S CA 0.947 59.253 58.200 0.177 0.000 0.981 149 S CB -0.026 63.348 63.200 0.289 0.000 0.818 149 S HN 0.993 nan 8.310 nan 0.000 0.472 150 G N -0.762 108.143 108.800 0.175 0.000 2.334 150 G HA2 0.350 4.310 3.960 0.000 0.000 0.315 150 G HA3 0.350 4.310 3.960 0.000 0.000 0.315 150 G C -0.086 174.930 174.900 0.194 0.000 1.284 150 G CA -0.600 44.612 45.100 0.187 0.000 0.985 150 G HN 0.504 nan 8.290 nan 0.000 0.504 151 G N -0.968 107.938 108.800 0.177 0.000 2.624 151 G HA2 0.628 4.588 3.960 0.000 0.000 0.217 151 G HA3 0.628 4.588 3.960 0.000 0.000 0.217 151 G C 1.703 176.680 174.900 0.129 0.000 1.506 151 G CA 1.463 46.661 45.100 0.164 0.000 1.072 151 G HN 1.911 nan 8.290 nan 0.000 0.568 152 A N -0.428 122.458 122.820 0.111 0.000 1.933 152 A HA -0.111 4.209 4.320 0.000 0.000 0.218 152 A C 2.149 179.773 177.584 0.066 0.000 1.175 152 A CA 2.233 54.311 52.037 0.068 0.000 0.628 152 A CB -0.839 18.201 19.000 0.066 0.000 0.814 152 A HN 0.644 nan 8.150 nan 0.000 0.444 153 N N -0.218 118.530 118.700 0.080 0.000 2.104 153 N HA -0.138 4.602 4.740 0.000 0.000 0.190 153 N C 1.412 176.966 175.510 0.073 0.000 1.024 153 N CA 1.920 55.014 53.050 0.072 0.000 0.853 153 N CB -0.241 38.290 38.487 0.073 0.000 1.008 153 N HN 0.154 nan 8.380 nan 0.000 0.424 154 V N 0.519 120.495 119.914 0.103 0.000 2.379 154 V HA -0.108 4.012 4.120 0.000 0.000 0.245 154 V C 2.145 178.362 176.094 0.206 0.000 1.044 154 V CA 1.234 63.619 62.300 0.141 0.000 1.036 154 V CB -0.422 31.518 31.823 0.195 0.000 0.664 154 V HN 0.344 nan 8.190 nan 0.000 0.453 155 I N -0.191 120.483 120.570 0.175 0.000 2.264 155 I HA -0.332 3.838 4.170 0.000 0.000 0.248 155 I C 2.637 178.835 176.117 0.136 0.000 1.111 155 I CA 1.589 62.991 61.300 0.171 0.000 1.382 155 I CB -0.392 37.656 38.000 0.081 0.000 1.060 155 I HN 0.372 nan 8.210 nan 0.000 0.418 156 Q N 0.279 120.124 119.800 0.075 0.000 2.096 156 Q HA -0.280 4.060 4.340 0.000 0.000 0.204 156 Q C 2.268 178.288 176.000 0.033 0.000 0.982 156 Q CA 1.598 57.432 55.803 0.052 0.000 0.850 156 Q CB -0.179 28.584 28.738 0.042 0.000 0.901 156 Q HN 0.575 nan 8.270 nan 0.000 0.422 157 Q N -0.565 119.234 119.800 -0.002 0.000 2.050 157 Q HA -0.198 4.142 4.340 0.000 0.000 0.202 157 Q C 1.726 177.641 176.000 -0.142 0.000 0.980 157 Q CA 1.547 57.286 55.803 -0.106 0.000 0.840 157 Q CB -0.150 28.460 28.738 -0.213 0.000 0.898 157 Q HN 0.442 nan 8.270 nan 0.000 0.424 158 Y N 0.542 120.865 120.300 0.039 0.000 2.242 158 Y HA -0.177 4.373 4.550 -0.000 0.000 0.291 158 Y C 2.046 177.978 175.900 0.052 0.000 1.137 158 Y CA 0.866 58.993 58.100 0.044 0.000 1.181 158 Y CB -0.236 38.253 38.460 0.048 0.000 0.989 158 Y HN 0.073 nan 8.280 nan 0.000 0.527 159 L N -0.244 121.093 121.223 0.189 0.000 1.989 159 L HA -0.296 4.044 4.340 0.000 0.000 0.211 159 L C 2.078 178.967 176.870 0.031 0.000 1.071 159 L CA 1.453 56.379 54.840 0.144 0.000 0.749 159 L CB -0.572 41.585 42.059 0.163 0.000 0.890 159 L HN 0.247 nan 8.230 nan 0.000 0.431 160 N N 0.045 118.717 118.700 -0.048 0.000 2.289 160 N HA -0.121 4.619 4.740 0.000 0.000 0.184 160 N C 1.756 177.213 175.510 -0.088 0.000 1.016 160 N CA 1.125 54.054 53.050 -0.202 0.000 0.872 160 N CB -0.179 38.144 38.487 -0.274 0.000 0.973 160 N HN 0.338 nan 8.380 nan 0.000 0.433 161 L N -0.466 120.751 121.223 -0.010 0.000 2.554 161 L HA 0.128 4.468 4.340 0.000 0.000 0.226 161 L C 1.150 178.047 176.870 0.046 0.000 1.137 161 L CA 0.236 55.092 54.840 0.026 0.000 0.863 161 L CB -0.318 41.751 42.059 0.016 0.000 0.985 161 L HN 0.163 nan 8.230 nan 0.000 0.451 162 G N 0.328 109.152 108.800 0.040 0.000 2.160 162 G HA2 -0.286 3.674 3.960 0.000 0.000 0.251 162 G HA3 -0.286 3.674 3.960 0.000 0.000 0.251 162 G C 0.610 175.554 174.900 0.074 0.000 1.008 162 G CA 0.283 45.400 45.100 0.029 0.000 0.724 162 G HN 0.363 nan 8.290 nan 0.000 0.514 163 L N -0.440 120.867 121.223 0.139 0.000 2.607 163 L HA 0.238 4.578 4.340 0.000 0.000 0.228 163 L C 0.939 177.917 176.870 0.181 0.000 1.123 163 L CA -0.062 54.885 54.840 0.177 0.000 0.890 163 L CB 0.605 42.824 42.059 0.266 0.000 1.103 163 L HN 0.132 nan 8.230 nan 0.000 0.468 164 V N 0.894 120.931 119.914 0.205 0.000 2.389 164 V HA 0.050 4.170 4.120 0.000 0.000 0.264 164 V C 0.641 176.917 176.094 0.303 0.000 1.049 164 V CA -0.149 62.301 62.300 0.251 0.000 0.932 164 V CB 1.114 33.133 31.823 0.326 0.000 1.011 164 V HN 0.174 nan 8.190 nan 0.000 0.475 165 D N 3.210 123.788 120.400 0.296 0.000 2.194 165 D HA 0.036 4.676 4.640 0.000 0.000 0.204 165 D C 0.539 177.078 176.300 0.397 0.000 0.964 165 D CA 0.985 55.191 54.000 0.344 0.000 0.846 165 D CB 0.680 41.705 40.800 0.374 0.000 0.962 165 D HN 0.691 nan 8.370 nan 0.000 0.490 166 E N -0.121 120.305 120.200 0.376 0.000 2.308 166 E HA 0.443 4.793 4.350 0.000 0.000 0.275 166 E C -1.392 175.368 176.600 0.268 0.000 0.890 166 E CA -0.752 55.840 56.400 0.320 0.000 0.754 166 E CB 2.829 32.676 29.700 0.245 0.000 1.207 166 E HN -0.163 nan 8.360 nan 0.000 0.426 167 L N 1.983 123.284 121.223 0.130 0.000 2.406 167 L HA 0.404 4.744 4.340 0.000 0.000 0.270 167 L C -1.341 175.611 176.870 0.137 0.000 0.982 167 L CA -0.180 54.694 54.840 0.056 0.000 0.843 167 L CB 1.409 43.296 42.059 -0.286 0.000 1.225 167 L HN 0.503 nan 8.230 nan 0.000 0.412 168 E N 6.210 126.515 120.200 0.174 0.000 2.165 168 E HA 0.569 4.919 4.350 0.000 0.000 0.266 168 E C -1.138 175.563 176.600 0.168 0.000 0.889 168 E CA -0.399 56.094 56.400 0.156 0.000 0.756 168 E CB 2.336 32.137 29.700 0.169 0.000 1.131 168 E HN 0.527 nan 8.360 nan 0.000 0.411 169 I N 2.115 122.772 120.570 0.144 0.000 2.447 169 I HA 0.361 4.531 4.170 0.000 0.000 0.287 169 I C -0.398 175.747 176.117 0.047 0.000 1.023 169 I CA -0.856 60.519 61.300 0.126 0.000 1.083 169 I CB 1.913 40.009 38.000 0.160 0.000 1.245 169 I HN 0.506 nan 8.210 nan 0.000 0.434 170 A N 7.095 129.929 122.820 0.024 0.000 2.415 170 A HA 0.482 4.802 4.320 0.000 0.000 0.309 170 A C -0.642 176.819 177.584 -0.204 0.000 1.356 170 A CA -0.292 51.603 52.037 -0.237 0.000 0.998 170 A CB 0.077 18.843 19.000 -0.390 0.000 1.145 170 A HN 0.601 nan 8.150 nan 0.000 0.545 171 L N 5.309 126.387 121.223 -0.241 0.000 2.278 171 L HA 0.399 4.739 4.340 0.000 0.000 0.287 171 L C -0.599 176.161 176.870 -0.184 0.000 1.072 171 L CA -0.124 54.628 54.840 -0.147 0.000 0.819 171 L CB 0.381 42.384 42.059 -0.094 0.000 1.176 171 L HN 0.521 nan 8.230 nan 0.000 0.435 172 I N 7.515 128.012 120.570 -0.121 0.000 2.412 172 I HA 0.360 4.530 4.170 0.000 0.000 0.296 172 I C -1.920 174.163 176.117 -0.057 0.000 0.987 172 I CA -2.457 58.790 61.300 -0.088 0.000 1.180 172 I CB 1.407 39.393 38.000 -0.024 0.000 1.340 172 I HN 0.480 nan 8.210 nan 0.000 0.455 173 P HA 0.099 nan 4.420 nan 0.000 0.228 173 P C -0.260 177.054 177.300 0.024 0.000 1.748 173 P CA 0.227 63.322 63.100 -0.009 0.000 0.909 173 P CB 0.380 32.075 31.700 -0.009 0.000 1.882 174 V N 1.917 121.846 119.914 0.025 0.000 2.735 174 V HA 0.443 4.563 4.120 0.000 0.000 0.310 174 V C -0.898 175.239 176.094 0.073 0.000 1.061 174 V CA -1.303 61.048 62.300 0.084 0.000 0.913 174 V CB 2.452 34.371 31.823 0.160 0.000 1.005 174 V HN -0.073 nan 8.190 nan 0.000 0.428 175 I N 6.775 127.437 120.570 0.153 0.000 2.339 175 I HA 0.330 4.500 4.170 0.000 0.000 0.290 175 I C 0.242 176.571 176.117 0.353 0.000 0.994 175 I CA 0.013 61.424 61.300 0.185 0.000 1.191 175 I CB 1.412 39.496 38.000 0.140 0.000 1.343 175 I HN 0.619 nan 8.210 nan 0.000 0.458 176 F N 3.150 123.163 119.950 0.106 0.000 2.446 176 F HA 0.183 4.710 4.527 0.000 0.000 0.292 176 F C 2.043 177.770 175.800 -0.123 0.000 1.096 176 F CA 0.468 58.462 58.000 -0.009 0.000 1.438 176 F CB -0.525 38.440 39.000 -0.058 0.000 1.107 176 F HN 0.723 nan 8.300 nan 0.000 0.546 177 G N 0.312 109.172 108.800 0.099 0.000 2.155 177 G HA2 0.047 4.007 3.960 0.000 0.000 0.257 177 G HA3 0.047 4.007 3.960 0.000 0.000 0.257 177 G C 0.589 175.373 174.900 -0.193 0.000 0.983 177 G CA 0.430 45.533 45.100 0.005 0.000 0.676 177 G HN 1.008 nan 8.290 nan 0.000 0.528 178 G N -2.912 105.467 108.800 -0.703 0.000 2.337 178 G HA2 0.694 4.655 3.960 0.000 0.000 0.298 178 G HA3 0.694 4.655 3.960 0.000 0.000 0.298 178 G C 0.521 174.785 174.900 -1.060 0.000 1.335 178 G CA 1.217 45.850 45.100 -0.779 0.000 0.875 178 G HN 2.476 nan 8.290 nan 0.000 0.579 179 G N -0.836 107.704 108.800 -0.433 0.000 2.337 179 G HA2 0.327 4.287 3.960 0.000 0.000 0.197 179 G HA3 0.327 4.287 3.960 0.000 0.000 0.197 179 G C -0.907 174.175 174.900 0.304 0.000 1.238 179 G CA -0.256 44.801 45.100 -0.072 0.000 1.119 179 G HN 1.081 nan 8.290 nan 0.000 0.514 180 R N 0.761 121.518 120.500 0.428 0.000 2.235 180 R HA 0.441 4.781 4.340 0.000 0.000 0.338 180 R C 0.433 177.001 176.300 0.447 0.000 1.087 180 R CA -0.649 55.678 56.100 0.377 0.000 0.948 180 R CB 0.961 31.405 30.300 0.239 0.000 1.099 180 R HN 0.565 nan 8.270 nan 0.000 0.483 181 R N 2.210 122.900 120.500 0.317 0.000 2.401 181 R HA -0.001 4.339 4.340 0.000 0.000 0.299 181 R C 1.309 177.573 176.300 -0.061 0.000 1.064 181 R CA -0.239 55.808 56.100 -0.088 0.000 1.000 181 R CB 0.352 30.559 30.300 -0.156 0.000 0.973 181 R HN 0.487 nan 8.270 nan 0.000 0.438 182 L N 4.988 126.112 121.223 -0.164 0.000 1.988 182 L HA 0.138 4.478 4.340 0.000 0.000 0.207 182 L C -0.011 176.689 176.870 -0.284 0.000 1.071 182 L CA 1.733 56.405 54.840 -0.279 0.000 0.744 182 L CB -0.291 41.447 42.059 -0.535 0.000 0.893 182 L HN 0.635 nan 8.230 nan 0.000 0.433 183 F N 1.437 121.355 119.950 -0.052 0.000 2.499 183 F HA 0.450 4.978 4.527 0.000 0.000 0.353 183 F C 0.422 176.202 175.800 -0.034 0.000 1.196 183 F CA -0.211 57.767 58.000 -0.037 0.000 1.244 183 F CB -0.408 38.559 39.000 -0.055 0.000 1.577 183 F HN 0.192 nan 8.300 nan 0.000 0.614 184 E N 1.445 121.716 120.200 0.118 0.000 2.392 184 E HA 0.284 4.634 4.350 0.000 0.000 0.279 184 E C -0.347 176.302 176.600 0.082 0.000 0.964 184 E CA -0.616 55.836 56.400 0.087 0.000 0.777 184 E CB 1.123 30.862 29.700 0.065 0.000 1.249 184 E HN 0.365 nan 8.360 nan 0.000 0.449 185 N N 1.152 119.901 118.700 0.080 0.000 2.782 185 N HA -0.180 4.560 4.740 0.000 0.000 0.251 185 N C -0.696 174.867 175.510 0.088 0.000 1.101 185 N CA 0.907 54.008 53.050 0.086 0.000 0.764 185 N CB -1.464 37.071 38.487 0.079 0.000 1.122 185 N HN 0.431 nan 8.380 nan 0.000 0.561 186 L N 1.132 122.400 121.223 0.074 0.000 2.334 186 L HA 0.422 4.762 4.340 0.000 0.000 0.277 186 L C 0.815 177.711 176.870 0.044 0.000 1.075 186 L CA -0.642 54.209 54.840 0.018 0.000 0.804 186 L CB 0.960 43.045 42.059 0.043 0.000 1.174 186 L HN 0.252 nan 8.230 nan 0.000 0.438 187 H N -0.534 118.559 119.070 0.039 0.000 2.797 187 H HA 0.483 5.039 4.556 0.000 0.000 0.372 187 H C -0.955 174.382 175.328 0.016 0.000 1.168 187 H CA -1.131 54.932 56.048 0.024 0.000 1.163 187 H CB 0.915 30.689 29.762 0.019 0.000 1.778 187 H HN 0.337 nan 8.280 nan 0.000 0.551 188 E N 1.777 122.091 120.200 0.191 0.000 2.415 188 E HA 0.128 4.478 4.350 0.000 0.000 0.262 188 E C -2.093 174.641 176.600 0.223 0.000 1.038 188 E CA -1.510 54.966 56.400 0.127 0.000 0.921 188 E CB 0.195 29.942 29.700 0.078 0.000 0.950 188 E HN 0.561 nan 8.360 nan 0.000 0.438 189 P HA 0.129 nan 4.420 nan 0.000 0.276 189 P C -0.267 177.020 177.300 -0.023 0.000 1.243 189 P CA 0.040 63.157 63.100 0.027 0.000 0.768 189 P CB 0.333 32.039 31.700 0.011 0.000 0.856 190 L N 5.847 127.049 121.223 -0.034 0.000 2.436 190 L HA 0.305 4.646 4.340 0.000 0.000 0.265 190 L C -1.680 175.135 176.870 -0.092 0.000 1.168 190 L CA -1.874 52.932 54.840 -0.057 0.000 0.815 190 L CB -0.284 41.752 42.059 -0.038 0.000 1.109 190 L HN 0.261 nan 8.230 nan 0.000 0.462 191 P HA 0.115 nan 4.420 nan 0.000 0.268 191 P C -1.380 175.720 177.300 -0.334 0.000 1.205 191 P CA -0.223 62.731 63.100 -0.244 0.000 0.771 191 P CB 0.446 32.060 31.700 -0.144 0.000 0.858 192 Q N 1.720 121.220 119.800 -0.499 0.000 2.325 192 Q HA 0.552 4.892 4.340 0.000 0.000 0.270 192 Q C -1.095 174.584 176.000 -0.535 0.000 1.020 192 Q CA -0.356 55.234 55.803 -0.354 0.000 0.785 192 Q CB 1.355 29.976 28.738 -0.195 0.000 1.259 192 Q HN 0.356 nan 8.270 nan 0.000 0.452 193 F N 0.921 120.870 119.950 -0.003 0.000 2.593 193 F HA 0.566 5.093 4.527 -0.000 0.000 0.320 193 F C 0.101 175.947 175.800 0.078 0.000 1.060 193 F CA -1.008 57.022 58.000 0.050 0.000 0.940 193 F CB 1.605 40.635 39.000 0.050 0.000 1.268 193 F HN 0.406 nan 8.300 nan 0.000 0.475 194 R N 0.805 121.515 120.500 0.351 0.000 2.832 194 R HA 0.793 5.133 4.340 0.000 0.000 0.271 194 R C -1.353 175.132 176.300 0.309 0.000 0.996 194 R CA -0.842 55.410 56.100 0.253 0.000 0.977 194 R CB 1.425 31.809 30.300 0.139 0.000 1.168 194 R HN 0.584 nan 8.270 nan 0.000 0.482 195 I N 1.879 122.575 120.570 0.211 0.000 2.533 195 I HA -0.026 4.144 4.170 0.000 0.000 0.284 195 I C 0.474 176.582 176.117 -0.015 0.000 1.109 195 I CA 0.393 61.708 61.300 0.025 0.000 1.412 195 I CB 0.970 38.959 38.000 -0.019 0.000 1.396 195 I HN 0.850 nan 8.210 nan 0.000 0.543 196 D N 4.548 124.902 120.400 -0.077 0.000 2.394 196 D HA 0.081 4.721 4.640 0.000 0.000 0.226 196 D C 0.461 176.716 176.300 -0.075 0.000 0.990 196 D CA 0.508 54.482 54.000 -0.043 0.000 0.902 196 D CB 0.647 41.439 40.800 -0.013 0.000 1.038 196 D HN 0.341 nan 8.370 nan 0.000 0.499 197 R N 0.016 120.438 120.500 -0.130 0.000 2.604 197 R HA 0.417 4.758 4.340 0.000 0.000 0.261 197 R C -2.358 173.856 176.300 -0.144 0.000 1.080 197 R CA -0.567 55.468 56.100 -0.110 0.000 0.917 197 R CB 1.223 31.472 30.300 -0.085 0.000 1.252 197 R HN -0.071 nan 8.270 nan 0.000 0.456 198 V N 4.391 124.242 119.914 -0.105 0.000 2.588 198 V HA 0.516 4.636 4.120 0.000 0.000 0.304 198 V C -0.827 175.234 176.094 -0.055 0.000 1.042 198 V CA -0.899 61.343 62.300 -0.096 0.000 0.877 198 V CB 1.773 33.540 31.823 -0.094 0.000 0.996 198 V HN 0.621 nan 8.190 nan 0.000 0.425 199 L N 4.915 126.123 121.223 -0.024 0.000 2.342 199 L HA 0.883 5.223 4.340 0.000 0.000 0.276 199 L C 0.243 177.123 176.870 0.016 0.000 0.997 199 L CA -0.229 54.616 54.840 0.008 0.000 0.838 199 L CB 1.086 43.157 42.059 0.021 0.000 1.224 199 L HN 0.766 nan 8.230 nan 0.000 0.416 200 A N 3.683 126.493 122.820 -0.016 0.000 2.327 200 A HA 0.784 5.104 4.320 0.000 0.000 0.283 200 A C -0.015 177.560 177.584 -0.015 0.000 1.127 200 A CA 0.229 52.239 52.037 -0.045 0.000 0.810 200 A CB 0.417 19.391 19.000 -0.043 0.000 1.066 200 A HN 0.925 nan 8.150 nan 0.000 0.492 201 S N 1.428 117.100 115.700 -0.047 0.000 2.627 201 S HA 0.699 5.170 4.470 0.000 0.000 0.283 201 S C -2.480 172.103 174.600 -0.029 0.000 1.127 201 S CA -1.048 57.148 58.200 -0.006 0.000 0.863 201 S CB 1.265 64.497 63.200 0.054 0.000 1.121 201 S HN 0.285 nan 8.310 nan 0.000 0.479 202 P HA 0.019 nan 4.420 nan 0.000 0.220 202 P C 1.110 178.406 177.300 -0.006 0.000 1.148 202 P CA 1.480 64.581 63.100 0.000 0.000 0.803 202 P CB -0.068 31.644 31.700 0.019 0.000 0.782 203 T N -5.536 109.018 114.554 -0.000 0.000 3.040 203 T HA 0.647 4.997 4.350 0.000 0.000 0.266 203 T C 0.341 175.000 174.700 -0.069 0.000 1.005 203 T CA -0.065 62.038 62.100 0.005 0.000 0.906 203 T CB 0.191 69.105 68.868 0.076 0.000 1.082 203 T HN 0.071 nan 8.240 nan 0.000 0.531 204 A N 0.567 123.269 122.820 -0.197 0.000 2.594 204 A HA 0.640 4.960 4.320 0.000 0.000 0.296 204 A C -0.752 176.483 177.584 -0.582 0.000 1.061 204 A CA -0.774 50.987 52.037 -0.460 0.000 0.689 204 A CB 1.192 19.719 19.000 -0.789 0.000 1.280 204 A HN 0.144 nan 8.150 nan 0.000 0.406 205 T N 2.942 117.162 114.554 -0.556 0.000 2.772 205 T HA 0.449 4.799 4.350 0.000 0.000 0.288 205 T C -0.771 173.605 174.700 -0.540 0.000 0.994 205 T CA -0.184 61.654 62.100 -0.436 0.000 0.951 205 T CB 0.115 68.850 68.868 -0.222 0.000 0.933 205 T HN 0.525 nan 8.240 nan 0.000 0.447 206 H N 4.111 123.045 119.070 -0.227 0.000 2.761 206 H HA 0.334 4.890 4.556 0.000 0.000 0.284 206 H C -0.165 175.056 175.328 -0.179 0.000 1.105 206 H CA -0.387 55.520 56.048 -0.234 0.000 1.352 206 H CB 0.448 30.058 29.762 -0.253 0.000 1.423 206 H HN 0.422 nan 8.280 nan 0.000 0.464 207 L N 3.598 124.774 121.223 -0.078 0.000 2.295 207 L HA 0.484 4.824 4.340 0.000 0.000 0.285 207 L C 0.620 177.348 176.870 -0.237 0.000 1.035 207 L CA -0.565 54.153 54.840 -0.202 0.000 0.806 207 L CB 1.634 43.603 42.059 -0.149 0.000 1.214 207 L HN 0.350 nan 8.230 nan 0.000 0.426 208 R N 2.519 122.787 120.500 -0.387 0.000 2.476 208 R HA 0.483 4.823 4.340 0.000 0.000 0.305 208 R C -1.847 174.202 176.300 -0.418 0.000 0.965 208 R CA -0.519 55.422 56.100 -0.265 0.000 0.867 208 R CB 1.137 31.364 30.300 -0.120 0.000 1.176 208 R HN 0.432 nan 8.270 nan 0.000 0.447 209 Y N 2.407 122.678 120.300 -0.048 0.000 2.409 209 Y HA 0.499 5.049 4.550 -0.000 0.000 0.339 209 Y C -0.122 175.818 175.900 0.067 0.000 1.033 209 Y CA -0.748 57.323 58.100 -0.049 0.000 1.094 209 Y CB 2.301 40.575 38.460 -0.310 0.000 1.210 209 Y HN 0.183 nan 8.280 nan 0.000 0.456 210 V N 3.276 123.404 119.914 0.356 0.000 2.769 210 V HA 0.491 4.611 4.120 0.000 0.000 0.312 210 V C -0.459 175.919 176.094 0.472 0.000 1.061 210 V CA -1.474 61.044 62.300 0.363 0.000 0.931 210 V CB 1.966 33.914 31.823 0.209 0.000 1.010 210 V HN 0.800 nan 8.190 nan 0.000 0.433 211 R N 3.798 124.512 120.500 0.357 0.000 2.623 211 R HA 0.374 4.714 4.340 0.000 0.000 0.271 211 R C -0.343 175.955 176.300 -0.003 0.000 1.043 211 R CA -0.292 55.849 56.100 0.069 0.000 1.083 211 R CB 0.299 30.586 30.300 -0.023 0.000 0.974 211 R HN 0.560 nan 8.270 nan 0.000 0.436 212 L N 0.000 121.174 121.223 -0.082 0.000 2.949 212 L HA 0.000 4.340 4.340 0.000 0.000 0.249 212 L CA 0.000 54.801 54.840 -0.065 0.000 0.813 212 L CB 0.000 42.019 42.059 -0.067 0.000 0.961 212 L HN 0.000 nan 8.230 nan 0.000 0.502