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 1nmo_1_A DATA FIRST_RESID 2 DATA SEQUENCE KNTELEQLIN EKLNSAAISD YAPNGLQVEG KETVQKIVTG VTASQALLDE DATA SEQUENCE AVRLGADAVI VHHGYFWKGE SPVIRGXKRN RLKTLLANDI NLYGWHLPLD DATA SEQUENCE AHPELGNNAQ LAALLGITVX GEIEPLVPWG ELTXPVPGLE LASWIEARLG DATA SEQUENCE RKPLWCGDTG PEVVQRVAWC TGGGQSFIDS AARFGVDAFI TGEVSEQTIH DATA SEQUENCE SAREQGLHFY AAGHHATERG GIRALSEWLN ENTDLDVTFI DIPNPA 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.674 176.600 0.124 0.000 0.988 2 K CA 0.000 56.335 56.287 0.079 0.000 0.838 2 K CB 0.000 32.539 32.500 0.065 0.000 1.064 3 N N 0.511 119.301 118.700 0.150 0.000 2.133 3 N HA -0.245 4.498 4.740 0.006 0.000 0.193 3 N C 1.136 176.809 175.510 0.271 0.000 1.012 3 N CA 2.650 55.853 53.050 0.255 0.000 0.871 3 N CB -0.880 37.712 38.487 0.176 0.000 1.011 3 N HN 0.733 nan 8.380 nan 0.000 0.435 4 T N -3.408 111.243 114.554 0.162 0.000 3.023 4 T HA 0.101 4.455 4.350 0.006 0.000 0.266 4 T C 1.654 176.446 174.700 0.153 0.000 1.093 4 T CA 0.731 62.921 62.100 0.150 0.000 1.129 4 T CB -0.124 68.798 68.868 0.090 0.000 0.899 4 T HN 0.252 nan 8.240 nan 0.000 0.491 5 E N 0.556 120.833 120.200 0.129 0.000 2.051 5 E HA 0.076 4.430 4.350 0.006 0.000 0.189 5 E C 1.920 178.588 176.600 0.114 0.000 0.979 5 E CA 0.624 57.085 56.400 0.101 0.000 0.803 5 E CB -0.186 29.557 29.700 0.072 0.000 0.761 5 E HN 0.316 nan 8.360 nan 0.000 0.451 6 L N 1.520 122.819 121.223 0.126 0.000 2.191 6 L HA -0.158 4.186 4.340 0.006 0.000 0.212 6 L C 2.040 178.991 176.870 0.136 0.000 1.103 6 L CA 1.783 56.666 54.840 0.073 0.000 0.769 6 L CB -0.263 41.792 42.059 -0.007 0.000 0.908 6 L HN 0.125 nan 8.230 nan 0.000 0.438 7 E N -0.924 119.477 120.200 0.334 0.000 2.046 7 E HA -0.291 4.062 4.350 0.006 0.000 0.190 7 E C 2.135 178.927 176.600 0.321 0.000 0.982 7 E CA 1.100 57.801 56.400 0.502 0.000 0.800 7 E CB -0.313 29.690 29.700 0.505 0.000 0.756 7 E HN 0.723 nan 8.360 nan 0.000 0.449 8 Q N 0.448 120.373 119.800 0.207 0.000 2.135 8 Q HA -0.209 4.135 4.340 0.006 0.000 0.204 8 Q C 2.356 178.406 176.000 0.083 0.000 0.981 8 Q CA 1.429 57.313 55.803 0.134 0.000 0.856 8 Q CB -0.124 28.673 28.738 0.098 0.000 0.902 8 Q HN 0.373 nan 8.270 nan 0.000 0.425 9 L N 0.541 121.806 121.223 0.071 0.000 2.017 9 L HA -0.192 4.151 4.340 0.006 0.000 0.208 9 L C 2.056 178.888 176.870 -0.063 0.000 1.073 9 L CA 1.507 56.373 54.840 0.044 0.000 0.745 9 L CB -0.446 41.659 42.059 0.078 0.000 0.894 9 L HN 0.273 nan 8.230 nan 0.000 0.432 10 I N -0.280 120.180 120.570 -0.182 0.000 2.286 10 I HA -0.178 3.996 4.170 0.006 0.000 0.245 10 I C 2.288 178.108 176.117 -0.495 0.000 1.104 10 I CA 0.915 61.879 61.300 -0.560 0.000 1.397 10 I CB -2.001 35.276 38.000 -1.205 0.000 1.072 10 I HN 0.315 nan 8.210 nan 0.000 0.417 11 N N 1.387 120.011 118.700 -0.127 0.000 2.036 11 N HA -0.225 4.519 4.740 0.006 0.000 0.195 11 N C 1.841 177.324 175.510 -0.045 0.000 1.037 11 N CA 1.596 54.687 53.050 0.068 0.000 0.855 11 N CB -0.233 38.389 38.487 0.225 0.000 1.033 11 N HN 0.443 nan 8.380 nan 0.000 0.423 12 E N -0.090 120.081 120.200 -0.049 0.000 2.106 12 E HA -0.166 4.187 4.350 0.006 0.000 0.192 12 E C 1.749 178.268 176.600 -0.135 0.000 0.984 12 E CA 0.899 57.266 56.400 -0.055 0.000 0.806 12 E CB 0.024 29.715 29.700 -0.015 0.000 0.750 12 E HN 0.145 nan 8.360 nan 0.000 0.458 13 K N 1.065 121.308 120.400 -0.263 0.000 2.057 13 K HA -0.071 4.253 4.320 0.006 0.000 0.206 13 K C 1.555 177.846 176.600 -0.516 0.000 1.050 13 K CA 1.156 57.175 56.287 -0.446 0.000 0.935 13 K CB -0.115 31.898 32.500 -0.812 0.000 0.715 13 K HN 0.093 nan 8.250 nan 0.000 0.439 14 L N 0.966 121.886 121.223 -0.504 0.000 2.599 14 L HA 0.079 4.422 4.340 0.006 0.000 0.230 14 L C -0.198 176.604 176.870 -0.114 0.000 1.141 14 L CA -0.037 54.566 54.840 -0.395 0.000 0.877 14 L CB -0.577 41.218 42.059 -0.439 0.000 1.009 14 L HN 0.292 nan 8.230 nan 0.000 0.447 15 N N 0.288 118.938 118.700 -0.084 0.000 2.714 15 N HA -0.227 4.516 4.740 0.006 0.000 0.252 15 N C 1.316 176.844 175.510 0.029 0.000 1.014 15 N CA 0.970 54.016 53.050 -0.007 0.000 0.735 15 N CB -0.778 37.718 38.487 0.015 0.000 0.924 15 N HN 0.308 nan 8.380 nan 0.000 0.540 16 S N 0.034 115.767 115.700 0.055 0.000 2.355 16 S HA 0.004 4.477 4.470 0.006 0.000 0.222 16 S C 2.063 176.731 174.600 0.113 0.000 1.031 16 S CA 1.243 59.528 58.200 0.141 0.000 0.993 16 S CB 0.019 63.408 63.200 0.315 0.000 0.859 16 S HN 0.598 nan 8.310 nan 0.000 0.453 17 A N 1.501 124.376 122.820 0.092 0.000 1.927 17 A HA -0.030 4.294 4.320 0.006 0.000 0.220 17 A C 2.402 180.012 177.584 0.043 0.000 1.185 17 A CA 2.143 54.218 52.037 0.064 0.000 0.639 17 A CB -1.400 17.631 19.000 0.052 0.000 0.820 17 A HN 0.837 nan 8.150 nan 0.000 0.451 18 A N -0.967 121.875 122.820 0.038 0.000 2.121 18 A HA 0.197 4.520 4.320 0.006 0.000 0.218 18 A C 0.938 178.536 177.584 0.024 0.000 1.154 18 A CA 0.569 52.621 52.037 0.025 0.000 0.679 18 A CB -0.457 18.554 19.000 0.019 0.000 0.795 18 A HN 0.484 nan 8.150 nan 0.000 0.458 19 I N 1.249 121.840 120.570 0.036 0.000 2.325 19 I HA 0.148 4.321 4.170 0.006 0.000 0.291 19 I C 0.606 176.736 176.117 0.022 0.000 1.019 19 I CA -0.306 61.013 61.300 0.032 0.000 1.302 19 I CB 1.586 39.618 38.000 0.052 0.000 1.401 19 I HN 0.204 nan 8.210 nan 0.000 0.485 20 S N 5.035 120.733 115.700 -0.003 0.000 2.499 20 S HA 0.336 4.809 4.470 0.006 0.000 0.275 20 S C -0.561 173.999 174.600 -0.066 0.000 1.257 20 S CA -0.614 57.567 58.200 -0.031 0.000 1.050 20 S CB 1.092 64.265 63.200 -0.045 0.000 0.937 20 S HN 0.562 nan 8.310 nan 0.000 0.490 21 D N 1.138 121.501 120.400 -0.062 0.000 2.450 21 D HA 0.333 4.977 4.640 0.006 0.000 0.238 21 D C -0.138 176.100 176.300 -0.102 0.000 1.020 21 D CA -0.678 53.292 54.000 -0.050 0.000 1.010 21 D CB 1.126 41.980 40.800 0.089 0.000 1.342 21 D HN 0.633 nan 8.370 nan 0.000 0.530 22 Y N -0.197 120.237 120.300 0.225 0.000 2.529 22 Y HA 0.414 4.972 4.550 0.013 0.000 0.290 22 Y C 0.744 176.662 175.900 0.030 0.000 1.177 22 Y CA 0.077 58.305 58.100 0.213 0.000 1.305 22 Y CB 0.334 39.040 38.460 0.411 0.000 1.047 22 Y HN 0.284 nan 8.280 nan 0.000 0.522 23 A N -0.153 122.652 122.820 -0.025 0.000 2.608 23 A HA 0.535 4.858 4.320 0.006 0.000 0.292 23 A C -2.894 174.556 177.584 -0.223 0.000 1.066 23 A CA -1.608 50.248 52.037 -0.302 0.000 0.676 23 A CB 0.730 19.102 19.000 -1.047 0.000 1.277 23 A HN -0.162 nan 8.150 nan 0.000 0.413 24 P HA 0.153 nan 4.420 nan 0.000 0.268 24 P C -0.938 176.225 177.300 -0.228 0.000 1.205 24 P CA 0.005 63.009 63.100 -0.160 0.000 0.771 24 P CB 0.468 32.092 31.700 -0.127 0.000 0.858 25 N N 0.953 119.526 118.700 -0.212 0.000 2.456 25 N HA 0.573 5.316 4.740 0.006 0.000 0.296 25 N C 0.825 176.037 175.510 -0.496 0.000 1.102 25 N CA 0.302 53.118 53.050 -0.389 0.000 0.924 25 N CB 1.822 40.200 38.487 -0.181 0.000 1.186 25 N HN 0.757 nan 8.380 nan 0.000 0.492 26 G N 0.422 108.594 108.800 -1.046 0.000 2.408 26 G HA2 -0.174 3.789 3.960 0.006 0.000 0.204 26 G HA3 -0.174 3.789 3.960 0.006 0.000 0.204 26 G C -1.006 173.609 174.900 -0.475 0.000 1.186 26 G CA -0.844 43.858 45.100 -0.664 0.000 1.139 26 G HN 0.474 nan 8.290 nan 0.000 0.563 27 L N 1.928 123.012 121.223 -0.232 0.000 2.433 27 L HA 0.257 4.600 4.340 0.006 0.000 0.275 27 L C 1.624 178.315 176.870 -0.300 0.000 1.128 27 L CA 0.226 54.804 54.840 -0.437 0.000 0.875 27 L CB 0.808 42.665 42.059 -0.337 0.000 1.171 27 L HN 0.770 nan 8.230 nan 0.000 0.463 28 Q N 3.035 122.674 119.800 -0.269 0.000 2.392 28 Q HA 0.162 4.506 4.340 0.006 0.000 0.219 28 Q C -0.652 175.380 176.000 0.053 0.000 0.895 28 Q CA 0.312 56.081 55.803 -0.056 0.000 0.929 28 Q CB 1.274 30.006 28.738 -0.010 0.000 1.077 28 Q HN 0.479 nan 8.270 nan 0.000 0.532 29 V N 1.431 121.307 119.914 -0.063 0.000 2.532 29 V HA 0.168 4.292 4.120 0.006 0.000 0.294 29 V C -0.665 175.376 176.094 -0.089 0.000 1.036 29 V CA -0.823 61.483 62.300 0.009 0.000 0.876 29 V CB 1.877 33.754 31.823 0.090 0.000 1.012 29 V HN 0.119 nan 8.190 nan 0.000 0.432 30 E N 2.353 122.504 120.200 -0.081 0.000 2.373 30 E HA 0.552 4.905 4.350 0.006 0.000 0.267 30 E C 0.397 176.970 176.600 -0.045 0.000 1.032 30 E CA 0.522 56.867 56.400 -0.092 0.000 0.889 30 E CB 1.457 31.117 29.700 -0.067 0.000 0.984 30 E HN 0.859 nan 8.360 nan 0.000 0.425 31 G N 2.632 111.410 108.800 -0.037 0.000 3.195 31 G HA2 0.230 4.193 3.960 0.006 0.000 0.217 31 G HA3 0.230 4.193 3.960 0.006 0.000 0.217 31 G C -1.132 173.777 174.900 0.015 0.000 1.166 31 G CA -0.796 44.304 45.100 0.001 0.000 0.812 31 G HN 0.607 nan 8.290 nan 0.000 0.617 32 K N 0.325 120.744 120.400 0.031 0.000 2.485 32 K HA 0.132 4.455 4.320 0.006 0.000 0.277 32 K C 0.800 177.428 176.600 0.045 0.000 0.990 32 K CA 0.544 56.852 56.287 0.035 0.000 0.994 32 K CB 1.961 34.485 32.500 0.040 0.000 0.906 32 K HN 0.663 nan 8.250 nan 0.000 0.488 33 E N 2.514 122.738 120.200 0.039 0.000 2.077 33 E HA -0.114 4.240 4.350 0.006 0.000 0.193 33 E C -0.328 176.310 176.600 0.062 0.000 0.989 33 E CA 1.036 57.465 56.400 0.047 0.000 0.800 33 E CB 0.181 29.903 29.700 0.036 0.000 0.746 33 E HN 0.707 nan 8.360 nan 0.000 0.452 34 T N 1.744 116.330 114.554 0.053 0.000 2.723 34 T HA 0.309 4.663 4.350 0.006 0.000 0.297 34 T C -0.675 174.064 174.700 0.065 0.000 0.925 34 T CA -0.418 61.715 62.100 0.054 0.000 1.030 34 T CB 1.466 70.358 68.868 0.039 0.000 0.905 34 T HN -0.097 nan 8.240 nan 0.000 0.502 35 V N 4.344 124.305 119.914 0.078 0.000 2.370 35 V HA 0.326 4.449 4.120 0.006 0.000 0.283 35 V C 0.605 176.734 176.094 0.058 0.000 1.023 35 V CA -0.333 62.019 62.300 0.087 0.000 0.857 35 V CB 1.590 33.493 31.823 0.133 0.000 0.985 35 V HN 0.810 nan 8.190 nan 0.000 0.443 36 Q N 4.423 124.252 119.800 0.049 0.000 2.527 36 Q HA 0.256 4.600 4.340 0.006 0.000 0.252 36 Q C 0.670 176.688 176.000 0.031 0.000 0.827 36 Q CA 0.564 56.386 55.803 0.031 0.000 0.979 36 Q CB 0.376 29.129 28.738 0.025 0.000 1.248 36 Q HN 0.556 nan 8.270 nan 0.000 0.578 37 K N 1.034 121.459 120.400 0.040 0.000 2.240 37 K HA 0.536 4.860 4.320 0.006 0.000 0.271 37 K C -1.204 175.429 176.600 0.056 0.000 1.018 37 K CA -0.181 56.131 56.287 0.041 0.000 0.874 37 K CB 0.641 33.164 32.500 0.038 0.000 1.098 37 K HN 0.238 nan 8.250 nan 0.000 0.458 38 I N 4.429 125.032 120.570 0.055 0.000 2.533 38 I HA 0.330 4.503 4.170 0.006 0.000 0.290 38 I C -0.915 175.250 176.117 0.081 0.000 1.056 38 I CA -1.412 59.932 61.300 0.073 0.000 1.057 38 I CB 2.145 40.181 38.000 0.060 0.000 1.240 38 I HN 0.265 nan 8.210 nan 0.000 0.423 39 V N 4.418 124.390 119.914 0.096 0.000 2.459 39 V HA 0.582 4.706 4.120 0.006 0.000 0.295 39 V C 0.140 176.318 176.094 0.139 0.000 1.029 39 V CA -0.242 62.118 62.300 0.101 0.000 0.874 39 V CB 2.165 34.035 31.823 0.078 0.000 0.985 39 V HN 0.923 nan 8.190 nan 0.000 0.438 40 T N 1.474 116.137 114.554 0.181 0.000 2.906 40 T HA 0.960 5.314 4.350 0.006 0.000 0.295 40 T C -0.254 174.649 174.700 0.338 0.000 1.075 40 T CA -0.229 62.021 62.100 0.251 0.000 1.005 40 T CB 2.204 71.231 68.868 0.266 0.000 1.136 40 T HN 1.218 nan 8.240 nan 0.000 0.498 41 G N -0.047 108.976 108.800 0.372 0.000 2.495 41 G HA2 0.466 4.429 3.960 0.006 0.000 0.294 41 G HA3 0.466 4.429 3.960 0.006 0.000 0.294 41 G C 0.233 175.374 174.900 0.402 0.000 1.397 41 G CA -0.115 45.243 45.100 0.430 0.000 0.790 41 G HN 0.754 nan 8.290 nan 0.000 0.486 42 V N -0.214 119.948 119.914 0.413 0.000 2.343 42 V HA 0.094 4.218 4.120 0.006 0.000 0.247 42 V C 1.317 177.664 176.094 0.421 0.000 1.051 42 V CA 2.231 64.757 62.300 0.377 0.000 1.036 42 V CB -0.435 31.586 31.823 0.330 0.000 0.654 42 V HN 0.738 nan 8.190 nan 0.000 0.451 43 T N -0.634 114.134 114.554 0.356 0.000 2.912 43 T HA 0.615 4.968 4.350 0.006 0.000 0.299 43 T C -0.118 174.709 174.700 0.211 0.000 1.052 43 T CA 0.083 62.368 62.100 0.308 0.000 0.996 43 T CB 1.733 70.761 68.868 0.267 0.000 1.070 43 T HN 0.226 nan 8.240 nan 0.000 0.465 44 A N 2.680 125.598 122.820 0.164 0.000 3.029 44 A HA 0.474 4.798 4.320 0.006 0.000 0.251 44 A C 1.059 178.777 177.584 0.224 0.000 1.749 44 A CA -0.604 51.506 52.037 0.121 0.000 1.386 44 A CB -1.090 17.828 19.000 -0.135 0.000 1.043 44 A HN 0.797 nan 8.150 nan 0.000 0.638 45 S N -0.609 115.191 115.700 0.166 0.000 2.624 45 S HA 0.196 4.669 4.470 0.006 0.000 0.263 45 S C 1.035 175.698 174.600 0.105 0.000 1.287 45 S CA 0.007 58.283 58.200 0.126 0.000 0.990 45 S CB 0.787 64.034 63.200 0.079 0.000 0.950 45 S HN 0.522 nan 8.310 nan 0.000 0.561 46 Q N 1.248 121.089 119.800 0.068 0.000 2.135 46 Q HA -0.069 4.275 4.340 0.006 0.000 0.204 46 Q C 2.154 178.181 176.000 0.045 0.000 0.981 46 Q CA 2.183 58.017 55.803 0.052 0.000 0.856 46 Q CB -1.085 27.668 28.738 0.024 0.000 0.902 46 Q HN 0.931 nan 8.270 nan 0.000 0.425 47 A N 0.049 122.891 122.820 0.036 0.000 1.933 47 A HA -0.147 4.176 4.320 0.006 0.000 0.218 47 A C 2.079 179.684 177.584 0.034 0.000 1.175 47 A CA 1.297 53.349 52.037 0.025 0.000 0.628 47 A CB -0.686 18.321 19.000 0.011 0.000 0.814 47 A HN 0.492 nan 8.150 nan 0.000 0.444 48 L N -1.159 120.096 121.223 0.053 0.000 2.072 48 L HA -0.100 4.243 4.340 0.006 0.000 0.205 48 L C 2.350 179.256 176.870 0.061 0.000 1.079 48 L CA 1.005 55.881 54.840 0.059 0.000 0.752 48 L CB -0.331 41.781 42.059 0.088 0.000 0.906 48 L HN 0.311 nan 8.230 nan 0.000 0.436 49 L N -0.027 121.239 121.223 0.072 0.000 2.083 49 L HA -0.242 4.102 4.340 0.006 0.000 0.209 49 L C 2.203 179.105 176.870 0.053 0.000 1.083 49 L CA 1.650 56.533 54.840 0.072 0.000 0.752 49 L CB -0.975 41.137 42.059 0.088 0.000 0.899 49 L HN 0.262 nan 8.230 nan 0.000 0.433 50 D N -0.837 119.588 120.400 0.042 0.000 2.144 50 D HA -0.145 4.499 4.640 0.006 0.000 0.200 50 D C 2.085 178.401 176.300 0.027 0.000 0.978 50 D CA 0.685 54.703 54.000 0.031 0.000 0.833 50 D CB 0.058 40.871 40.800 0.022 0.000 0.961 50 D HN 0.303 nan 8.370 nan 0.000 0.470 51 E N 0.699 120.915 120.200 0.026 0.000 2.150 51 E HA -0.068 4.286 4.350 0.006 0.000 0.193 51 E C 2.015 178.631 176.600 0.028 0.000 0.985 51 E CA 0.561 56.972 56.400 0.020 0.000 0.814 51 E CB -0.070 29.636 29.700 0.011 0.000 0.752 51 E HN 0.196 nan 8.360 nan 0.000 0.466 52 A N 0.634 123.478 122.820 0.040 0.000 2.015 52 A HA -0.082 4.241 4.320 0.006 0.000 0.219 52 A C 2.506 180.116 177.584 0.043 0.000 1.163 52 A CA 0.900 52.966 52.037 0.048 0.000 0.646 52 A CB -0.299 18.738 19.000 0.063 0.000 0.806 52 A HN 0.119 nan 8.150 nan 0.000 0.448 53 V N -0.302 119.635 119.914 0.038 0.000 2.407 53 V HA -0.162 3.962 4.120 0.006 0.000 0.245 53 V C 2.600 178.710 176.094 0.027 0.000 1.041 53 V CA 1.997 64.317 62.300 0.034 0.000 1.040 53 V CB -0.632 31.210 31.823 0.032 0.000 0.671 53 V HN 0.666 nan 8.190 nan 0.000 0.455 54 R N -0.073 120.441 120.500 0.023 0.000 2.081 54 R HA -0.082 4.261 4.340 0.006 0.000 0.235 54 R C 2.010 178.321 176.300 0.018 0.000 1.131 54 R CA 1.493 57.604 56.100 0.017 0.000 0.960 54 R CB -0.199 30.108 30.300 0.013 0.000 0.856 54 R HN 0.432 nan 8.270 nan 0.000 0.436 55 L N 0.095 121.331 121.223 0.021 0.000 2.599 55 L HA 0.157 4.500 4.340 0.006 0.000 0.230 55 L C 0.982 177.868 176.870 0.026 0.000 1.141 55 L CA 0.522 55.375 54.840 0.021 0.000 0.877 55 L CB 0.154 42.227 42.059 0.023 0.000 1.009 55 L HN 0.594 nan 8.230 nan 0.000 0.447 56 G N 0.521 109.337 108.800 0.028 0.000 2.198 56 G HA2 -0.288 3.675 3.960 0.006 0.000 0.260 56 G HA3 -0.288 3.675 3.960 0.006 0.000 0.260 56 G C 0.426 175.349 174.900 0.038 0.000 1.025 56 G CA 0.146 45.264 45.100 0.030 0.000 0.769 56 G HN 0.523 nan 8.290 nan 0.000 0.507 57 A N -0.536 122.311 122.820 0.045 0.000 2.445 57 A HA 0.536 4.860 4.320 0.006 0.000 0.242 57 A C 1.195 178.818 177.584 0.064 0.000 1.075 57 A CA 0.694 52.765 52.037 0.057 0.000 0.777 57 A CB 0.386 19.427 19.000 0.067 0.000 1.013 57 A HN 0.231 nan 8.150 nan 0.000 0.493 58 D N 0.093 120.537 120.400 0.074 0.000 2.327 58 D HA 0.337 4.980 4.640 0.006 0.000 0.205 58 D C 0.558 176.933 176.300 0.125 0.000 0.989 58 D CA 1.534 55.585 54.000 0.085 0.000 0.873 58 D CB 0.374 41.223 40.800 0.082 0.000 0.955 58 D HN 0.702 nan 8.370 nan 0.000 0.515 59 A N -0.043 122.864 122.820 0.145 0.000 2.587 59 A HA 0.606 4.930 4.320 0.006 0.000 0.293 59 A C -1.348 176.350 177.584 0.190 0.000 1.087 59 A CA -0.532 51.637 52.037 0.221 0.000 0.692 59 A CB 1.869 21.072 19.000 0.339 0.000 1.291 59 A HN -0.109 nan 8.150 nan 0.000 0.407 60 V N 1.569 121.618 119.914 0.225 0.000 2.588 60 V HA 0.533 4.657 4.120 0.006 0.000 0.304 60 V C -0.737 175.505 176.094 0.246 0.000 1.042 60 V CA -0.214 62.196 62.300 0.183 0.000 0.877 60 V CB 1.546 33.443 31.823 0.124 0.000 0.996 60 V HN 0.704 nan 8.190 nan 0.000 0.425 61 I N 5.501 126.205 120.570 0.222 0.000 2.509 61 I HA 0.778 4.951 4.170 0.006 0.000 0.293 61 I C -0.556 175.704 176.117 0.238 0.000 1.020 61 I CA -0.893 60.568 61.300 0.267 0.000 1.088 61 I CB 2.084 40.232 38.000 0.247 0.000 1.267 61 I HN 0.522 nan 8.210 nan 0.000 0.430 62 V N 1.130 121.188 119.914 0.240 0.000 3.181 62 V HA 0.430 4.554 4.120 0.006 0.000 0.308 62 V C 0.076 176.336 176.094 0.276 0.000 1.214 62 V CA -0.543 61.897 62.300 0.234 0.000 1.053 62 V CB 1.921 33.846 31.823 0.171 0.000 1.069 62 V HN 0.788 nan 8.190 nan 0.000 0.441 63 H N 0.484 119.635 119.070 0.135 0.000 2.448 63 H HA 0.315 4.874 4.556 0.005 0.000 0.292 63 H C 0.400 175.737 175.328 0.015 0.000 1.035 63 H CA 1.648 57.723 56.048 0.045 0.000 1.349 63 H CB -0.039 29.673 29.762 -0.084 0.000 1.425 63 H HN 0.832 nan 8.280 nan 0.000 0.539 64 H N -0.144 119.063 119.070 0.229 0.000 2.718 64 H HA 0.454 5.014 4.556 0.006 0.000 0.295 64 H C 0.553 175.998 175.328 0.195 0.000 1.051 64 H CA -0.060 56.151 56.048 0.271 0.000 1.260 64 H CB 1.507 31.388 29.762 0.198 0.000 1.403 64 H HN 0.428 nan 8.280 nan 0.000 0.488 65 G N 1.466 110.357 108.800 0.151 0.000 3.227 65 G HA2 0.199 4.163 3.960 0.006 0.000 0.171 65 G HA3 0.199 4.163 3.960 0.006 0.000 0.171 65 G C -0.904 173.906 174.900 -0.149 0.000 1.463 65 G CA -0.015 44.930 45.100 -0.258 0.000 1.016 65 G HN 0.319 nan 8.290 nan 0.000 0.594 66 Y N -2.472 117.582 120.300 -0.409 0.000 2.876 66 Y HA 0.574 5.127 4.550 0.005 0.000 0.318 66 Y C 0.087 175.504 175.900 -0.805 0.000 1.275 66 Y CA -2.149 55.551 58.100 -0.667 0.000 1.144 66 Y CB -0.019 37.713 38.460 -1.214 0.000 1.376 66 Y HN 0.316 nan 8.280 nan 0.000 0.589 67 F N -2.364 117.595 119.950 0.015 0.000 3.071 67 F HA -0.239 4.291 4.527 0.005 0.000 0.295 67 F C -0.690 174.974 175.800 -0.225 0.000 0.919 67 F CA -0.757 57.187 58.000 -0.093 0.000 1.050 67 F CB -2.463 36.465 39.000 -0.120 0.000 1.040 67 F HN 0.317 nan 8.300 nan 0.000 0.692 68 W N 1.010 122.392 121.300 0.137 0.000 2.158 68 W HA 0.394 5.057 4.660 0.005 0.000 0.339 68 W C 1.060 177.643 176.519 0.106 0.000 1.294 68 W CA -0.446 56.952 57.345 0.089 0.000 1.231 68 W CB 0.297 29.770 29.460 0.020 0.000 1.143 68 W HN -0.016 nan 8.180 nan 0.000 0.571 69 K N 1.740 122.324 120.400 0.306 0.000 2.472 69 K HA 0.276 4.600 4.320 0.006 0.000 0.280 69 K C 1.082 177.808 176.600 0.211 0.000 1.028 69 K CA 1.534 57.956 56.287 0.226 0.000 1.045 69 K CB 0.016 32.658 32.500 0.237 0.000 0.902 69 K HN 0.704 nan 8.250 nan 0.000 0.478 70 G N 2.438 111.327 108.800 0.148 0.000 2.217 70 G HA2 -0.316 3.647 3.960 0.006 0.000 0.246 70 G HA3 -0.316 3.647 3.960 0.006 0.000 0.246 70 G C -0.112 174.852 174.900 0.106 0.000 0.990 70 G CA 0.482 45.651 45.100 0.115 0.000 0.627 70 G HN 0.726 nan 8.290 nan 0.000 0.522 71 E N 0.700 120.983 120.200 0.138 0.000 2.371 71 E HA 0.576 4.929 4.350 0.006 0.000 0.257 71 E C 0.426 177.081 176.600 0.092 0.000 1.134 71 E CA 0.027 56.495 56.400 0.113 0.000 0.919 71 E CB 0.930 30.720 29.700 0.150 0.000 1.025 71 E HN 0.346 nan 8.360 nan 0.000 0.438 72 S N 0.966 116.705 115.700 0.066 0.000 2.564 72 S HA 0.123 4.596 4.470 0.006 0.000 0.278 72 S C -1.672 172.968 174.600 0.067 0.000 1.333 72 S CA -1.241 56.990 58.200 0.052 0.000 1.048 72 S CB 0.596 63.815 63.200 0.032 0.000 0.900 72 S HN 0.433 nan 8.310 nan 0.000 0.505 73 P HA 0.099 nan 4.420 nan 0.000 0.227 73 P C -0.140 177.191 177.300 0.052 0.000 1.161 73 P CA 0.040 63.179 63.100 0.065 0.000 0.788 73 P CB -0.021 31.698 31.700 0.031 0.000 0.822 74 V N 1.862 121.796 119.914 0.033 0.000 2.814 74 V HA -0.103 4.020 4.120 0.006 0.000 0.307 74 V C 0.837 176.941 176.094 0.018 0.000 1.089 74 V CA 0.560 62.873 62.300 0.020 0.000 1.212 74 V CB 0.212 32.042 31.823 0.012 0.000 0.912 74 V HN 0.092 nan 8.190 nan 0.000 0.497 75 I N 6.645 127.222 120.570 0.011 0.000 2.437 75 I HA 0.566 4.739 4.170 0.006 0.000 0.279 75 I C -0.081 176.031 176.117 -0.009 0.000 1.028 75 I CA -0.459 60.842 61.300 0.002 0.000 1.142 75 I CB 0.045 38.055 38.000 0.015 0.000 1.266 75 I HN 0.802 nan 8.210 nan 0.000 0.461 76 R N 4.491 124.980 120.500 -0.018 0.000 2.831 76 R HA 0.786 5.130 4.340 0.006 0.000 0.266 76 R C 0.071 176.352 176.300 -0.032 0.000 1.051 76 R CA -0.480 55.608 56.100 -0.020 0.000 0.943 76 R CB 0.709 31.001 30.300 -0.014 0.000 1.228 76 R HN 0.633 nan 8.270 nan 0.000 0.467 80 R N 1.618 122.076 120.500 -0.071 0.000 2.115 80 R HA 0.004 4.348 4.340 0.006 0.000 0.226 80 R C 1.123 177.404 176.300 -0.030 0.000 1.100 80 R CA 1.628 57.706 56.100 -0.037 0.000 0.980 80 R CB -0.003 30.283 30.300 -0.022 0.000 0.875 80 R HN 0.086 nan 8.270 nan 0.000 0.445 81 N N 0.993 119.669 118.700 -0.039 0.000 2.171 81 N HA -0.104 4.639 4.740 0.006 0.000 0.184 81 N C 1.783 177.286 175.510 -0.011 0.000 1.021 81 N CA 1.223 54.260 53.050 -0.020 0.000 0.854 81 N CB -0.233 38.241 38.487 -0.021 0.000 0.994 81 N HN 0.296 nan 8.380 nan 0.000 0.426 82 R N 0.494 120.971 120.500 -0.038 0.000 2.075 82 R HA 0.106 4.450 4.340 0.006 0.000 0.232 82 R C 2.198 178.526 176.300 0.047 0.000 1.126 82 R CA 0.724 56.824 56.100 -0.001 0.000 0.963 82 R CB -0.259 29.984 30.300 -0.096 0.000 0.858 82 R HN 0.176 nan 8.270 nan 0.000 0.435 83 L N 0.542 121.768 121.223 0.006 0.000 2.240 83 L HA -0.065 4.279 4.340 0.006 0.000 0.211 83 L C 2.538 179.439 176.870 0.051 0.000 1.106 83 L CA 0.961 55.837 54.840 0.060 0.000 0.793 83 L CB -0.253 41.834 42.059 0.047 0.000 0.927 83 L HN 0.151 nan 8.230 nan 0.000 0.446 84 K N -0.017 120.400 120.400 0.028 0.000 2.062 84 K HA -0.134 4.189 4.320 0.006 0.000 0.205 84 K C 2.000 178.620 176.600 0.034 0.000 1.051 84 K CA 1.659 57.962 56.287 0.026 0.000 0.941 84 K CB 0.014 32.523 32.500 0.015 0.000 0.719 84 K HN 0.123 nan 8.250 nan 0.000 0.440 85 T N 1.912 116.489 114.554 0.038 0.000 2.720 85 T HA -0.131 4.222 4.350 0.006 0.000 0.268 85 T C 1.797 176.530 174.700 0.054 0.000 1.037 85 T CA 1.397 63.523 62.100 0.043 0.000 1.144 85 T CB -0.113 68.784 68.868 0.048 0.000 0.864 85 T HN 0.144 nan 8.240 nan 0.000 0.444 86 L N -0.058 121.208 121.223 0.071 0.000 2.023 86 L HA 0.026 4.369 4.340 0.006 0.000 0.205 86 L C 2.448 179.351 176.870 0.056 0.000 1.073 86 L CA 1.060 55.944 54.840 0.073 0.000 0.745 86 L CB -0.479 41.640 42.059 0.100 0.000 0.900 86 L HN 0.206 nan 8.230 nan 0.000 0.435 87 L N -0.421 120.835 121.223 0.055 0.000 2.056 87 L HA -0.126 4.217 4.340 0.006 0.000 0.207 87 L C 2.719 179.609 176.870 0.033 0.000 1.078 87 L CA 1.164 56.029 54.840 0.042 0.000 0.749 87 L CB -0.665 41.419 42.059 0.041 0.000 0.901 87 L HN 0.203 nan 8.230 nan 0.000 0.433 88 A N -0.543 122.296 122.820 0.031 0.000 2.121 88 A HA -0.103 4.221 4.320 0.006 0.000 0.218 88 A C 1.658 179.258 177.584 0.026 0.000 1.154 88 A CA 1.267 53.319 52.037 0.025 0.000 0.679 88 A CB -0.338 18.675 19.000 0.022 0.000 0.795 88 A HN 0.450 nan 8.150 nan 0.000 0.458 89 N N 0.199 118.918 118.700 0.031 0.000 2.214 89 N HA 0.052 4.796 4.740 0.006 0.000 0.214 89 N C -0.834 174.696 175.510 0.034 0.000 1.132 89 N CA 0.282 53.351 53.050 0.031 0.000 0.856 89 N CB 0.364 38.872 38.487 0.035 0.000 1.020 89 N HN 0.294 nan 8.380 nan 0.000 0.509 90 D N 0.816 121.236 120.400 0.032 0.000 2.772 90 D HA -0.190 4.454 4.640 0.006 0.000 0.233 90 D C -0.165 176.158 176.300 0.038 0.000 1.143 90 D CA 0.696 54.714 54.000 0.031 0.000 0.700 90 D CB -1.375 39.442 40.800 0.028 0.000 1.076 90 D HN 0.419 nan 8.370 nan 0.000 0.430 91 I N 1.158 121.754 120.570 0.044 0.000 2.325 91 I HA 0.049 4.222 4.170 0.006 0.000 0.291 91 I C 1.024 177.167 176.117 0.044 0.000 1.019 91 I CA -0.433 60.901 61.300 0.056 0.000 1.302 91 I CB 0.696 38.734 38.000 0.063 0.000 1.401 91 I HN -0.169 nan 8.210 nan 0.000 0.485 92 N N 6.668 125.398 118.700 0.049 0.000 2.468 92 N HA 0.136 4.879 4.740 0.006 0.000 0.265 92 N C -0.701 174.796 175.510 -0.022 0.000 1.199 92 N CA -0.260 52.771 53.050 -0.032 0.000 0.928 92 N CB 1.621 40.094 38.487 -0.023 0.000 1.059 92 N HN 0.303 nan 8.380 nan 0.000 0.467 93 L N 4.154 125.304 121.223 -0.121 0.000 2.296 93 L HA 0.437 4.781 4.340 0.006 0.000 0.286 93 L C -1.478 175.282 176.870 -0.184 0.000 1.023 93 L CA -0.512 54.285 54.840 -0.072 0.000 0.812 93 L CB 0.502 42.481 42.059 -0.134 0.000 1.223 93 L HN 0.325 nan 8.230 nan 0.000 0.421 94 Y N 2.980 123.234 120.300 -0.078 0.000 2.509 94 Y HA 0.849 5.401 4.550 0.005 0.000 0.341 94 Y C 0.622 176.385 175.900 -0.228 0.000 1.038 94 Y CA -0.709 57.269 58.100 -0.204 0.000 1.089 94 Y CB 2.424 40.861 38.460 -0.038 0.000 1.241 94 Y HN 0.701 nan 8.280 nan 0.000 0.468 95 G N 1.160 109.769 108.800 -0.318 0.000 2.682 95 G HA2 0.471 4.434 3.960 0.006 0.000 0.300 95 G HA3 0.471 4.434 3.960 0.006 0.000 0.300 95 G C -2.224 172.420 174.900 -0.427 0.000 1.391 95 G CA -0.645 44.338 45.100 -0.196 0.000 0.990 95 G HN 0.479 nan 8.290 nan 0.000 0.501 96 W N 2.876 124.243 121.300 0.112 0.000 2.587 96 W HA 0.332 4.994 4.660 0.002 0.000 0.324 96 W C 0.025 176.689 176.519 0.242 0.000 1.008 96 W CA -0.592 56.828 57.345 0.124 0.000 1.265 96 W CB 1.703 31.206 29.460 0.072 0.000 1.328 96 W HN 0.778 nan 8.180 nan 0.000 0.432 97 H N 2.042 121.245 119.070 0.221 0.000 2.591 97 H HA 0.082 4.641 4.556 0.005 0.000 0.333 97 H C 1.834 177.388 175.328 0.377 0.000 1.222 97 H CA 0.689 56.877 56.048 0.233 0.000 1.819 97 H CB 0.135 30.011 29.762 0.189 0.000 1.581 97 H HN 0.305 nan 8.280 nan 0.000 0.682 98 L N 0.433 121.667 121.223 0.019 0.000 2.081 98 L HA -0.149 4.195 4.340 0.006 0.000 0.212 98 L C -0.609 176.317 176.870 0.093 0.000 1.080 98 L CA 1.175 56.020 54.840 0.008 0.000 0.754 98 L CB -1.546 40.549 42.059 0.060 0.000 0.893 98 L HN 0.401 nan 8.230 nan 0.000 0.433 99 P HA -0.194 nan 4.420 nan 0.000 0.218 99 P C 1.647 178.996 177.300 0.082 0.000 1.148 99 P CA 1.134 64.308 63.100 0.124 0.000 0.822 99 P CB 0.071 31.886 31.700 0.190 0.000 0.784 100 L N -1.218 120.082 121.223 0.128 0.000 2.554 100 L HA 0.014 4.357 4.340 0.006 0.000 0.226 100 L C 1.357 178.176 176.870 -0.084 0.000 1.137 100 L CA 1.671 56.518 54.840 0.012 0.000 0.863 100 L CB -0.828 41.277 42.059 0.077 0.000 0.985 100 L HN -0.147 nan 8.230 nan 0.000 0.451 101 D N -0.675 119.714 120.400 -0.020 0.000 2.202 101 D HA 0.057 4.701 4.640 0.006 0.000 0.214 101 D C 2.062 178.347 176.300 -0.024 0.000 0.967 101 D CA 1.237 55.211 54.000 -0.043 0.000 0.871 101 D CB 0.194 41.005 40.800 0.018 0.000 1.020 101 D HN 0.354 nan 8.370 nan 0.000 0.474 102 A N 0.679 123.494 122.820 -0.008 0.000 1.968 102 A HA -0.122 4.202 4.320 0.006 0.000 0.217 102 A C 1.185 178.746 177.584 -0.039 0.000 1.169 102 A CA 0.408 52.427 52.037 -0.030 0.000 0.638 102 A CB -0.832 18.153 19.000 -0.025 0.000 0.812 102 A HN 0.299 nan 8.150 nan 0.000 0.446 103 H N 0.870 119.882 119.070 -0.096 0.000 3.214 103 H HA -0.021 4.537 4.556 0.004 0.000 0.291 103 H C -1.665 173.598 175.328 -0.107 0.000 0.926 103 H CA -0.471 55.504 56.048 -0.122 0.000 1.409 103 H CB 0.815 30.471 29.762 -0.176 0.000 1.406 103 H HN 0.109 nan 8.280 nan 0.000 0.561 104 P HA -0.115 nan 4.420 nan 0.000 0.225 104 P C 1.031 178.174 177.300 -0.262 0.000 1.148 104 P CA 1.218 64.104 63.100 -0.356 0.000 0.779 104 P CB 0.217 31.718 31.700 -0.332 0.000 0.780 105 E N -1.112 118.906 120.200 -0.303 0.000 2.207 105 E HA -0.008 4.346 4.350 0.006 0.000 0.197 105 E C 1.346 177.970 176.600 0.040 0.000 0.914 105 E CA 0.233 56.601 56.400 -0.054 0.000 0.914 105 E CB -0.207 29.516 29.700 0.038 0.000 0.893 105 E HN -0.055 nan 8.360 nan 0.000 0.479 106 L N 1.218 122.561 121.223 0.199 0.000 2.416 106 L HA 0.295 4.639 4.340 0.006 0.000 0.216 106 L C 1.320 178.166 176.870 -0.040 0.000 1.098 106 L CA 0.864 55.709 54.840 0.008 0.000 0.840 106 L CB -0.447 41.499 42.059 -0.189 0.000 0.981 106 L HN 0.103 nan 8.230 nan 0.000 0.462 107 G N -0.350 108.456 108.800 0.011 0.000 2.630 107 G HA2 -0.067 3.897 3.960 0.006 0.000 0.236 107 G HA3 -0.067 3.897 3.960 0.006 0.000 0.236 107 G C 0.933 175.792 174.900 -0.069 0.000 1.248 107 G CA -0.267 44.810 45.100 -0.038 0.000 0.844 107 G HN 0.204 nan 8.290 nan 0.000 0.588 108 N N 1.102 119.736 118.700 -0.110 0.000 2.069 108 N HA -0.143 4.601 4.740 0.006 0.000 0.191 108 N C 2.064 177.573 175.510 -0.001 0.000 1.031 108 N CA 1.123 54.108 53.050 -0.108 0.000 0.852 108 N CB -0.213 38.181 38.487 -0.155 0.000 1.018 108 N HN 0.487 nan 8.380 nan 0.000 0.423 109 N N 1.204 119.944 118.700 0.067 0.000 2.069 109 N HA -0.097 4.646 4.740 0.006 0.000 0.191 109 N C 1.608 177.308 175.510 0.318 0.000 1.031 109 N CA 1.364 54.575 53.050 0.268 0.000 0.852 109 N CB -0.412 38.158 38.487 0.138 0.000 1.018 109 N HN 0.267 nan 8.380 nan 0.000 0.423 110 A N 0.824 123.721 122.820 0.127 0.000 1.968 110 A HA -0.063 4.260 4.320 0.006 0.000 0.217 110 A C 2.065 179.648 177.584 -0.003 0.000 1.169 110 A CA 0.857 52.944 52.037 0.084 0.000 0.638 110 A CB -0.156 18.848 19.000 0.007 0.000 0.812 110 A HN 0.208 nan 8.150 nan 0.000 0.446 111 Q N -0.481 119.296 119.800 -0.039 0.000 2.187 111 Q HA 0.004 4.348 4.340 0.006 0.000 0.199 111 Q C 2.111 178.033 176.000 -0.130 0.000 0.957 111 Q CA 0.660 56.411 55.803 -0.086 0.000 0.857 111 Q CB -0.382 28.296 28.738 -0.101 0.000 0.929 111 Q HN 0.665 nan 8.270 nan 0.000 0.453 112 L N 0.475 121.615 121.223 -0.140 0.000 2.027 112 L HA -0.158 4.186 4.340 0.006 0.000 0.206 112 L C 2.272 178.926 176.870 -0.359 0.000 1.074 112 L CA 1.409 56.105 54.840 -0.239 0.000 0.745 112 L CB -0.601 41.310 42.059 -0.247 0.000 0.898 112 L HN 0.144 nan 8.230 nan 0.000 0.433 113 A N -0.007 122.556 122.820 -0.429 0.000 1.903 113 A HA -0.305 4.018 4.320 0.006 0.000 0.219 113 A C 2.423 179.843 177.584 -0.273 0.000 1.191 113 A CA 2.284 54.012 52.037 -0.514 0.000 0.638 113 A CB -0.887 17.930 19.000 -0.306 0.000 0.823 113 A HN 0.590 nan 8.150 nan 0.000 0.451 114 A N -0.927 121.791 122.820 -0.169 0.000 1.873 114 A HA -0.001 4.323 4.320 0.006 0.000 0.215 114 A C 2.116 179.634 177.584 -0.110 0.000 1.186 114 A CA 1.705 53.677 52.037 -0.109 0.000 0.616 114 A CB -0.659 18.292 19.000 -0.081 0.000 0.823 114 A HN 0.720 nan 8.150 nan 0.000 0.442 115 L N -0.376 120.759 121.223 -0.147 0.000 2.127 115 L HA -0.058 4.286 4.340 0.006 0.000 0.211 115 L C 1.761 178.523 176.870 -0.179 0.000 1.089 115 L CA 1.677 56.417 54.840 -0.167 0.000 0.757 115 L CB -0.352 41.587 42.059 -0.201 0.000 0.899 115 L HN 0.405 nan 8.230 nan 0.000 0.434 116 L N -0.935 120.191 121.223 -0.163 0.000 2.628 116 L HA 0.351 4.695 4.340 0.006 0.000 0.229 116 L C 1.193 178.186 176.870 0.205 0.000 1.137 116 L CA 0.326 55.160 54.840 -0.010 0.000 0.909 116 L CB -0.541 41.439 42.059 -0.132 0.000 1.137 116 L HN 0.396 nan 8.230 nan 0.000 0.470 117 G N 1.678 110.514 108.800 0.060 0.000 2.256 117 G HA2 -0.262 3.701 3.960 0.006 0.000 0.272 117 G HA3 -0.262 3.701 3.960 0.006 0.000 0.272 117 G C -0.096 174.775 174.900 -0.048 0.000 1.076 117 G CA -0.086 45.040 45.100 0.043 0.000 0.882 117 G HN 0.323 nan 8.290 nan 0.000 0.497 118 I N 0.692 121.186 120.570 -0.127 0.000 2.404 118 I HA 0.315 4.488 4.170 0.006 0.000 0.293 118 I C 0.485 176.539 176.117 -0.106 0.000 0.992 118 I CA -0.778 60.430 61.300 -0.154 0.000 1.149 118 I CB 1.917 39.710 38.000 -0.344 0.000 1.315 118 I HN 0.034 nan 8.210 nan 0.000 0.446 119 T N 5.545 120.070 114.554 -0.048 0.000 2.737 119 T HA 0.268 4.622 4.350 0.006 0.000 0.296 119 T C 0.485 175.172 174.700 -0.020 0.000 0.922 119 T CA -0.348 61.730 62.100 -0.037 0.000 1.079 119 T CB 1.017 69.865 68.868 -0.033 0.000 0.892 119 T HN 0.197 nan 8.240 nan 0.000 0.514 123 E N -1.289 118.824 120.200 -0.144 0.000 2.331 123 E HA 0.634 4.988 4.350 0.006 0.000 0.275 123 E C -0.174 176.366 176.600 -0.099 0.000 0.895 123 E CA -0.957 55.344 56.400 -0.165 0.000 0.753 123 E CB 2.159 31.737 29.700 -0.204 0.000 1.216 123 E HN 0.317 nan 8.360 nan 0.000 0.434 124 I N 0.521 120.939 120.570 -0.252 0.000 2.585 124 I HA 0.142 4.315 4.170 0.006 0.000 0.254 124 I C 0.560 176.568 176.117 -0.182 0.000 1.129 124 I CA 0.584 61.662 61.300 -0.371 0.000 1.455 124 I CB 0.216 37.903 38.000 -0.521 0.000 1.111 124 I HN 0.602 nan 8.210 nan 0.000 0.433 125 E N -1.216 118.858 120.200 -0.211 0.000 2.437 125 E HA 0.200 4.553 4.350 0.006 0.000 0.280 125 E C -2.099 174.376 176.600 -0.209 0.000 1.044 125 E CA -1.516 54.784 56.400 -0.168 0.000 0.826 125 E CB 2.196 31.778 29.700 -0.196 0.000 1.358 125 E HN -0.330 nan 8.360 nan 0.000 0.459 126 P HA -0.191 nan 4.420 nan 0.000 0.217 126 P C 0.540 177.725 177.300 -0.191 0.000 1.162 126 P CA 1.586 64.608 63.100 -0.129 0.000 0.901 126 P CB 0.189 31.858 31.700 -0.052 0.000 0.793 127 L N -2.032 119.026 121.223 -0.275 0.000 2.848 127 L HA 0.137 4.481 4.340 0.006 0.000 0.240 127 L C -0.296 176.316 176.870 -0.430 0.000 1.232 127 L CA -0.206 54.468 54.840 -0.276 0.000 1.031 127 L CB 0.358 42.331 42.059 -0.143 0.000 1.338 127 L HN -0.245 nan 8.230 nan 0.000 0.509 128 V N 0.902 120.520 119.914 -0.493 0.000 2.380 128 V HA 0.309 4.433 4.120 0.006 0.000 0.268 128 V C -2.231 173.543 176.094 -0.533 0.000 1.008 128 V CA -1.247 60.745 62.300 -0.514 0.000 0.823 128 V CB 1.031 32.543 31.823 -0.519 0.000 1.053 128 V HN 0.027 nan 8.190 nan 0.000 0.446 129 P HA 0.313 nan 4.420 nan 0.000 0.276 129 P C -0.767 175.966 177.300 -0.946 0.000 1.252 129 P CA -0.265 62.311 63.100 -0.873 0.000 0.802 129 P CB 1.698 32.780 31.700 -1.030 0.000 1.035 130 W N -0.259 120.649 121.300 -0.653 0.000 3.029 130 W HA 0.740 5.401 4.660 0.003 0.000 0.339 130 W C -1.123 175.452 176.519 0.093 0.000 1.198 130 W CA -0.887 56.293 57.345 -0.274 0.000 1.148 130 W CB 1.331 30.643 29.460 -0.245 0.000 1.451 130 W HN 0.754 nan 8.180 nan 0.000 0.564 131 G N 0.659 109.824 108.800 0.608 0.000 2.364 131 G HA2 0.413 4.377 3.960 0.006 0.000 0.286 131 G HA3 0.413 4.377 3.960 0.006 0.000 0.286 131 G C -2.025 173.139 174.900 0.440 0.000 1.241 131 G CA -0.865 44.391 45.100 0.260 0.000 0.887 131 G HN 0.512 nan 8.290 nan 0.000 0.484 132 E N -0.249 120.086 120.200 0.225 0.000 2.292 132 E HA 0.462 4.816 4.350 0.006 0.000 0.272 132 E C -0.817 175.819 176.600 0.060 0.000 0.881 132 E CA -0.785 55.721 56.400 0.176 0.000 0.754 132 E CB 2.890 32.692 29.700 0.169 0.000 1.201 132 E HN 0.363 nan 8.360 nan 0.000 0.425 133 L N 2.705 123.945 121.223 0.028 0.000 2.499 133 L HA 0.063 4.406 4.340 0.006 0.000 0.273 133 L C 1.035 177.874 176.870 -0.052 0.000 1.195 133 L CA 0.211 55.020 54.840 -0.052 0.000 0.882 133 L CB 0.035 42.034 42.059 -0.099 0.000 1.133 133 L HN 0.690 nan 8.230 nan 0.000 0.483 137 V N -1.654 118.174 119.914 -0.144 0.000 3.206 137 V HA 0.908 5.031 4.120 0.006 0.000 0.305 137 V C -3.077 172.934 176.094 -0.138 0.000 1.257 137 V CA -2.461 59.745 62.300 -0.156 0.000 1.057 137 V CB 2.094 33.778 31.823 -0.230 0.000 1.075 137 V HN 0.346 nan 8.190 nan 0.000 0.443 138 P HA 0.347 nan 4.420 nan 0.000 0.274 138 P C 0.996 178.126 177.300 -0.284 0.000 1.256 138 P CA 0.557 63.590 63.100 -0.112 0.000 0.795 138 P CB 0.845 32.524 31.700 -0.036 0.000 1.038 139 G N 0.372 108.917 108.800 -0.426 0.000 2.442 139 G HA2 -0.247 3.717 3.960 0.006 0.000 0.219 139 G HA3 -0.247 3.717 3.960 0.006 0.000 0.219 139 G C 1.248 175.459 174.900 -1.149 0.000 1.141 139 G CA 0.728 45.346 45.100 -0.802 0.000 0.763 139 G HN 0.496 nan 8.290 nan 0.000 0.554 140 L N 0.255 120.916 121.223 -0.935 0.000 2.056 140 L HA 0.112 4.456 4.340 0.006 0.000 0.207 140 L C 2.423 179.004 176.870 -0.482 0.000 1.078 140 L CA 2.440 56.735 54.840 -0.908 0.000 0.749 140 L CB -0.644 41.281 42.059 -0.224 0.000 0.901 140 L HN 0.327 nan 8.230 nan 0.000 0.433 141 E N -0.737 119.270 120.200 -0.322 0.000 2.110 141 E HA -0.247 4.106 4.350 0.006 0.000 0.193 141 E C 2.152 178.623 176.600 -0.215 0.000 0.988 141 E CA 1.370 57.645 56.400 -0.209 0.000 0.804 141 E CB -0.212 29.377 29.700 -0.185 0.000 0.745 141 E HN 0.462 nan 8.360 nan 0.000 0.458 142 L N 0.597 121.627 121.223 -0.322 0.000 2.083 142 L HA -0.093 4.250 4.340 0.006 0.000 0.209 142 L C 2.101 178.808 176.870 -0.271 0.000 1.083 142 L CA 1.970 56.626 54.840 -0.307 0.000 0.752 142 L CB -0.677 41.111 42.059 -0.453 0.000 0.899 142 L HN 0.073 nan 8.230 nan 0.000 0.433 143 A N -1.572 121.073 122.820 -0.293 0.000 1.877 143 A HA -0.193 4.130 4.320 0.006 0.000 0.216 143 A C 2.424 179.980 177.584 -0.045 0.000 1.186 143 A CA 1.998 53.980 52.037 -0.091 0.000 0.620 143 A CB -1.012 17.907 19.000 -0.136 0.000 0.822 143 A HN 0.484 nan 8.150 nan 0.000 0.443 144 S N -1.682 113.986 115.700 -0.053 0.000 2.399 144 S HA -0.162 4.312 4.470 0.006 0.000 0.231 144 S C 1.567 176.205 174.600 0.063 0.000 1.022 144 S CA 0.996 59.202 58.200 0.009 0.000 0.983 144 S CB -0.426 62.781 63.200 0.012 0.000 0.803 144 S HN 0.769 nan 8.310 nan 0.000 0.480 145 W N 1.995 123.195 121.300 -0.166 0.000 2.379 145 W HA -0.110 4.553 4.660 0.005 0.000 0.307 145 W C 1.603 178.024 176.519 -0.164 0.000 1.200 145 W CA 0.937 58.184 57.345 -0.163 0.000 1.297 145 W CB -0.388 28.951 29.460 -0.203 0.000 1.140 145 W HN 0.230 nan 8.180 nan 0.000 0.507 146 I N 1.038 121.499 120.570 -0.181 0.000 2.208 146 I HA -0.357 3.816 4.170 0.006 0.000 0.245 146 I C 2.521 178.485 176.117 -0.255 0.000 1.097 146 I CA 2.156 63.266 61.300 -0.317 0.000 1.363 146 I CB -0.826 37.030 38.000 -0.239 0.000 1.051 146 I HN 0.123 nan 8.210 nan 0.000 0.413 147 E N 1.420 121.535 120.200 -0.142 0.000 2.106 147 E HA -0.213 4.141 4.350 0.006 0.000 0.192 147 E C 2.204 178.726 176.600 -0.130 0.000 0.984 147 E CA 1.261 57.604 56.400 -0.096 0.000 0.806 147 E CB 0.017 29.698 29.700 -0.030 0.000 0.750 147 E HN 0.476 nan 8.360 nan 0.000 0.458 148 A N 1.017 123.735 122.820 -0.170 0.000 1.929 148 A HA -0.062 4.262 4.320 0.006 0.000 0.216 148 A C 2.141 179.554 177.584 -0.285 0.000 1.176 148 A CA 0.742 52.672 52.037 -0.178 0.000 0.628 148 A CB -0.210 18.708 19.000 -0.136 0.000 0.816 148 A HN 0.079 nan 8.150 nan 0.000 0.444 149 R N 0.007 120.220 120.500 -0.479 0.000 2.075 149 R HA 0.067 4.411 4.340 0.006 0.000 0.232 149 R C 1.772 177.890 176.300 -0.304 0.000 1.126 149 R CA 1.133 56.924 56.100 -0.516 0.000 0.963 149 R CB -0.923 28.892 30.300 -0.808 0.000 0.858 149 R HN 0.564 nan 8.270 nan 0.000 0.435 150 L N -0.882 120.194 121.223 -0.245 0.000 2.529 150 L HA 0.251 4.594 4.340 0.006 0.000 0.223 150 L C 0.886 177.710 176.870 -0.077 0.000 1.113 150 L CA 0.543 55.299 54.840 -0.139 0.000 0.861 150 L CB -0.173 41.816 42.059 -0.116 0.000 1.012 150 L HN 0.376 nan 8.230 nan 0.000 0.461 151 G N 1.734 110.484 108.800 -0.084 0.000 2.160 151 G HA2 -0.302 3.662 3.960 0.006 0.000 0.244 151 G HA3 -0.302 3.662 3.960 0.006 0.000 0.244 151 G C 0.183 175.073 174.900 -0.016 0.000 1.022 151 G CA 0.445 45.520 45.100 -0.042 0.000 0.741 151 G HN 0.453 nan 8.290 nan 0.000 0.508 152 R N -0.569 119.919 120.500 -0.020 0.000 2.535 152 R HA 0.465 4.808 4.340 0.006 0.000 0.274 152 R C -0.463 175.841 176.300 0.006 0.000 1.090 152 R CA -0.894 55.209 56.100 0.006 0.000 0.930 152 R CB 0.925 31.241 30.300 0.027 0.000 1.223 152 R HN 0.131 nan 8.270 nan 0.000 0.441 153 K N 5.662 126.077 120.400 0.024 0.000 2.383 153 K HA 0.235 4.558 4.320 0.006 0.000 0.286 153 K C -1.992 174.646 176.600 0.063 0.000 1.051 153 K CA -1.217 55.096 56.287 0.042 0.000 0.974 153 K CB 0.772 33.303 32.500 0.052 0.000 0.968 153 K HN 0.390 nan 8.250 nan 0.000 0.475 154 P HA 0.076 nan 4.420 nan 0.000 0.281 154 P C -1.025 176.355 177.300 0.133 0.000 1.264 154 P CA -0.817 62.345 63.100 0.103 0.000 0.824 154 P CB 0.843 32.625 31.700 0.135 0.000 1.092 155 L N 2.612 123.895 121.223 0.099 0.000 2.360 155 L HA 0.421 4.765 4.340 0.006 0.000 0.276 155 L C -1.036 175.884 176.870 0.082 0.000 1.121 155 L CA -0.301 54.599 54.840 0.099 0.000 0.845 155 L CB -0.484 41.636 42.059 0.103 0.000 1.143 155 L HN 0.451 nan 8.230 nan 0.000 0.452 156 W N 7.106 128.345 121.300 -0.102 0.000 2.600 156 W HA 0.533 5.196 4.660 0.005 0.000 0.325 156 W C -1.582 174.855 176.519 -0.136 0.000 1.034 156 W CA -1.502 55.672 57.345 -0.286 0.000 1.226 156 W CB 1.340 30.663 29.460 -0.229 0.000 1.379 156 W HN 0.807 nan 8.180 nan 0.000 0.466 157 C N 6.548 125.579 119.300 -0.448 0.000 2.335 157 C HA 0.775 5.238 4.460 0.006 0.000 0.318 157 C C 0.763 175.438 174.990 -0.526 0.000 1.150 157 C CA 0.187 58.928 59.018 -0.462 0.000 1.466 157 C CB -0.296 27.402 27.740 -0.069 0.000 2.024 157 C HN 1.010 nan 8.230 nan 0.000 0.429 158 G N 3.865 112.141 108.800 -0.873 0.000 4.165 158 G HA2 0.119 4.083 3.960 0.006 0.000 0.287 158 G HA3 0.119 4.083 3.960 0.006 0.000 0.287 158 G C 0.689 175.448 174.900 -0.236 0.000 1.019 158 G CA 0.040 44.965 45.100 -0.291 0.000 0.806 158 G HN 0.750 nan 8.290 nan 0.000 0.447 159 D N 1.288 121.518 120.400 -0.284 0.000 2.191 159 D HA -0.172 4.472 4.640 0.006 0.000 0.195 159 D C 2.164 178.407 176.300 -0.094 0.000 1.003 159 D CA 1.980 55.885 54.000 -0.158 0.000 0.867 159 D CB 0.003 40.717 40.800 -0.144 0.000 0.926 159 D HN 0.504 nan 8.370 nan 0.000 0.450 160 T N -2.391 112.094 114.554 -0.116 0.000 3.228 160 T HA 0.439 4.793 4.350 0.006 0.000 0.278 160 T C 0.643 175.273 174.700 -0.117 0.000 1.014 160 T CA -0.469 61.582 62.100 -0.081 0.000 0.904 160 T CB 0.637 69.474 68.868 -0.052 0.000 1.110 160 T HN 0.043 nan 8.240 nan 0.000 0.541 161 G N 2.158 110.797 108.800 -0.268 0.000 2.477 161 G HA2 0.612 4.575 3.960 0.006 0.000 0.304 161 G HA3 0.612 4.575 3.960 0.006 0.000 0.304 161 G C -2.602 172.225 174.900 -0.121 0.000 1.175 161 G CA -1.691 43.153 45.100 -0.426 0.000 0.907 161 G HN 0.162 nan 8.290 nan 0.000 0.509 162 P HA 0.025 nan 4.420 nan 0.000 0.271 162 P C 0.699 178.178 177.300 0.298 0.000 1.228 162 P CA 0.094 63.303 63.100 0.181 0.000 0.797 162 P CB 0.494 32.313 31.700 0.198 0.000 0.914 163 E N -1.154 119.167 120.200 0.201 0.000 2.371 163 E HA 0.115 4.468 4.350 0.006 0.000 0.194 163 E C -0.134 176.558 176.600 0.154 0.000 1.012 163 E CA 0.256 56.768 56.400 0.187 0.000 0.860 163 E CB 0.087 29.856 29.700 0.115 0.000 0.811 163 E HN 0.039 nan 8.360 nan 0.000 0.502 164 V N 1.387 121.387 119.914 0.142 0.000 2.841 164 V HA 0.269 4.392 4.120 0.006 0.000 0.310 164 V C -0.655 175.502 176.094 0.106 0.000 1.090 164 V CA -1.100 61.246 62.300 0.078 0.000 0.930 164 V CB 2.333 34.184 31.823 0.045 0.000 1.014 164 V HN -0.033 nan 8.190 nan 0.000 0.425 165 V N 3.739 123.679 119.914 0.044 0.000 2.370 165 V HA 0.368 4.491 4.120 0.006 0.000 0.283 165 V C 0.463 176.590 176.094 0.055 0.000 1.023 165 V CA 0.228 62.580 62.300 0.086 0.000 0.857 165 V CB 1.346 33.183 31.823 0.023 0.000 0.985 165 V HN 1.067 nan 8.190 nan 0.000 0.443 166 Q N 4.640 124.501 119.800 0.102 0.000 2.631 166 Q HA 0.289 4.632 4.340 0.006 0.000 0.220 166 Q C 1.135 177.226 176.000 0.152 0.000 0.819 166 Q CA -0.216 55.642 55.803 0.092 0.000 0.914 166 Q CB 0.488 29.279 28.738 0.088 0.000 1.248 166 Q HN 0.649 nan 8.270 nan 0.000 0.629 167 R N 1.073 121.695 120.500 0.203 0.000 2.297 167 R HA 0.518 4.862 4.340 0.006 0.000 0.308 167 R C -1.466 175.032 176.300 0.330 0.000 1.029 167 R CA -0.240 56.038 56.100 0.297 0.000 0.929 167 R CB 1.271 31.726 30.300 0.258 0.000 1.046 167 R HN 0.123 nan 8.270 nan 0.000 0.461 168 V N 2.597 122.765 119.914 0.424 0.000 3.040 168 V HA 0.830 4.953 4.120 0.006 0.000 0.312 168 V C -0.698 175.773 176.094 0.628 0.000 1.115 168 V CA -0.716 61.861 62.300 0.461 0.000 0.998 168 V CB 1.955 33.987 31.823 0.349 0.000 1.042 168 V HN 1.002 nan 8.190 nan 0.000 0.433 169 A N 1.873 125.078 122.820 0.643 0.000 2.532 169 A HA 1.070 5.393 4.320 0.006 0.000 0.290 169 A C -1.769 176.221 177.584 0.677 0.000 1.143 169 A CA -0.561 51.811 52.037 0.558 0.000 0.728 169 A CB 1.964 21.182 19.000 0.364 0.000 1.317 169 A HN 1.613 nan 8.150 nan 0.000 0.414 170 W N -1.810 119.611 121.300 0.201 0.000 3.059 170 W HA 0.622 5.288 4.660 0.009 0.000 0.329 170 W C -1.599 174.926 176.519 0.009 0.000 1.246 170 W CA -0.941 56.354 57.345 -0.084 0.000 1.190 170 W CB 0.781 30.174 29.460 -0.112 0.000 1.423 170 W HN 1.108 nan 8.180 nan 0.000 0.571 171 C N 3.395 122.748 119.300 0.088 0.000 2.716 171 C HA 0.673 5.137 4.460 0.006 0.000 0.366 171 C C 0.464 175.542 174.990 0.147 0.000 1.073 171 C CA 0.353 59.443 59.018 0.121 0.000 1.260 171 C CB 0.276 28.185 27.740 0.282 0.000 1.755 171 C HN 0.980 nan 8.230 nan 0.000 0.475 172 T N 3.268 117.909 114.554 0.146 0.000 2.813 172 T HA 0.626 4.980 4.350 0.006 0.000 0.297 172 T C 0.967 175.669 174.700 0.004 0.000 1.036 172 T CA 1.168 63.311 62.100 0.071 0.000 1.044 172 T CB 1.083 69.980 68.868 0.049 0.000 0.993 172 T HN 2.661 nan 8.240 nan 0.000 0.535 173 G N 1.088 109.791 108.800 -0.160 0.000 2.498 173 G HA2 0.029 3.992 3.960 0.006 0.000 0.245 173 G HA3 0.029 3.992 3.960 0.006 0.000 0.245 173 G C 0.411 175.106 174.900 -0.341 0.000 1.204 173 G CA -0.020 44.712 45.100 -0.612 0.000 0.933 173 G HN 1.769 nan 8.290 nan 0.000 0.574 174 G N 0.747 109.441 108.800 -0.177 0.000 3.541 174 G HA2 0.563 4.527 3.960 0.006 0.000 0.253 174 G HA3 0.563 4.527 3.960 0.006 0.000 0.253 174 G C 0.900 175.889 174.900 0.149 0.000 1.017 174 G CA 1.005 46.151 45.100 0.078 0.000 1.832 174 G HN 1.703 nan 8.290 nan 0.000 0.649 175 G N 0.279 109.220 108.800 0.235 0.000 3.284 175 G HA2 0.140 4.104 3.960 0.006 0.000 0.236 175 G HA3 0.140 4.104 3.960 0.006 0.000 0.236 175 G C 1.273 176.485 174.900 0.520 0.000 1.158 175 G CA -0.155 45.215 45.100 0.449 0.000 0.774 175 G HN 0.495 nan 8.290 nan 0.000 0.545 176 Q N 1.220 121.235 119.800 0.358 0.000 2.248 176 Q HA -0.141 4.202 4.340 0.006 0.000 0.208 176 Q C 2.526 178.630 176.000 0.174 0.000 0.984 176 Q CA 1.614 57.637 55.803 0.367 0.000 0.875 176 Q CB -0.470 28.361 28.738 0.156 0.000 0.910 176 Q HN 0.540 nan 8.270 nan 0.000 0.433 177 S N -0.951 114.743 115.700 -0.010 0.000 2.603 177 S HA 0.004 4.477 4.470 0.006 0.000 0.229 177 S C 0.983 175.457 174.600 -0.211 0.000 0.972 177 S CA 0.123 58.223 58.200 -0.167 0.000 0.935 177 S CB -0.249 62.795 63.200 -0.260 0.000 0.769 177 S HN 0.261 nan 8.310 nan 0.000 0.536 178 F N 1.042 120.991 119.950 -0.002 0.000 2.765 178 F HA 0.453 4.982 4.527 0.003 0.000 0.302 178 F C 1.561 177.027 175.800 -0.556 0.000 1.111 178 F CA -1.179 56.733 58.000 -0.148 0.000 1.359 178 F CB -0.399 38.620 39.000 0.031 0.000 1.097 178 F HN 0.244 nan 8.300 nan 0.000 0.577 179 I N -0.093 120.187 120.570 -0.483 0.000 2.264 179 I HA -0.308 3.866 4.170 0.006 0.000 0.248 179 I C 1.822 177.739 176.117 -0.333 0.000 1.111 179 I CA 1.639 62.508 61.300 -0.718 0.000 1.382 179 I CB -0.021 37.788 38.000 -0.318 0.000 1.060 179 I HN -0.038 nan 8.210 nan 0.000 0.418 180 D N 0.000 120.297 120.400 -0.171 0.000 2.123 180 D HA -0.165 4.479 4.640 0.006 0.000 0.200 180 D C 2.395 178.663 176.300 -0.054 0.000 0.976 180 D CA 1.621 55.569 54.000 -0.087 0.000 0.831 180 D CB -0.265 40.503 40.800 -0.053 0.000 0.974 180 D HN 0.421 nan 8.370 nan 0.000 0.469 181 S N 0.553 116.235 115.700 -0.031 0.000 2.419 181 S HA -0.088 4.386 4.470 0.006 0.000 0.233 181 S C 2.057 176.658 174.600 0.002 0.000 1.016 181 S CA 1.328 59.537 58.200 0.016 0.000 0.974 181 S CB -0.078 63.169 63.200 0.079 0.000 0.786 181 S HN 0.185 nan 8.310 nan 0.000 0.492 182 A N 1.624 124.388 122.820 -0.093 0.000 1.929 182 A HA 0.419 4.742 4.320 0.006 0.000 0.216 182 A C 2.572 180.191 177.584 0.059 0.000 1.176 182 A CA 1.487 53.505 52.037 -0.031 0.000 0.628 182 A CB -1.480 17.441 19.000 -0.131 0.000 0.816 182 A HN 0.907 nan 8.150 nan 0.000 0.444 183 A N -0.110 122.712 122.820 0.004 0.000 1.908 183 A HA -0.206 4.118 4.320 0.006 0.000 0.218 183 A C 2.205 179.808 177.584 0.031 0.000 1.181 183 A CA 2.018 54.075 52.037 0.034 0.000 0.627 183 A CB -0.476 18.528 19.000 0.006 0.000 0.818 183 A HN 0.487 nan 8.150 nan 0.000 0.445 184 R N -1.675 118.841 120.500 0.026 0.000 2.083 184 R HA -0.145 4.198 4.340 0.006 0.000 0.237 184 R C 1.893 178.194 176.300 0.002 0.000 1.137 184 R CA 1.899 58.006 56.100 0.011 0.000 0.951 184 R CB -0.634 29.680 30.300 0.024 0.000 0.851 184 R HN 0.544 nan 8.270 nan 0.000 0.434 185 F N -0.143 119.755 119.950 -0.087 0.000 2.120 185 F HA -0.035 4.495 4.527 0.005 0.000 0.300 185 F C 0.779 176.480 175.800 -0.165 0.000 1.095 185 F CA 1.996 59.912 58.000 -0.139 0.000 1.249 185 F CB 0.028 38.928 39.000 -0.168 0.000 0.995 185 F HN 0.219 nan 8.300 nan 0.000 0.480 186 G N 0.750 109.533 108.800 -0.029 0.000 2.798 186 G HA2 0.254 4.217 3.960 0.006 0.000 0.658 186 G HA3 0.254 4.217 3.960 0.006 0.000 0.658 186 G C -1.136 173.794 174.900 0.050 0.000 1.148 186 G CA -0.473 44.579 45.100 -0.080 0.000 1.200 186 G HN 1.049 nan 8.290 nan 0.000 0.519 187 V N -1.275 118.719 119.914 0.134 0.000 3.160 187 V HA 0.885 5.008 4.120 0.006 0.000 0.310 187 V C 0.318 176.537 176.094 0.209 0.000 1.181 187 V CA -0.307 62.117 62.300 0.207 0.000 1.047 187 V CB 2.163 34.167 31.823 0.303 0.000 1.068 187 V HN 0.260 nan 8.190 nan 0.000 0.441 188 D N 0.805 121.356 120.400 0.252 0.000 2.338 188 D HA 0.488 5.131 4.640 0.006 0.000 0.208 188 D C 0.657 177.189 176.300 0.386 0.000 0.997 188 D CA 1.539 55.705 54.000 0.276 0.000 0.880 188 D CB 1.068 42.032 40.800 0.273 0.000 0.980 188 D HN 1.000 nan 8.370 nan 0.000 0.509 189 A N 0.063 123.133 122.820 0.417 0.000 2.539 189 A HA 0.594 4.917 4.320 0.006 0.000 0.296 189 A C -1.842 176.086 177.584 0.574 0.000 1.073 189 A CA -0.606 51.749 52.037 0.531 0.000 0.700 189 A CB 1.823 21.139 19.000 0.526 0.000 1.296 189 A HN -0.002 nan 8.150 nan 0.000 0.405 190 F N 1.554 121.785 119.950 0.468 0.000 2.547 190 F HA 0.779 5.309 4.527 0.005 0.000 0.316 190 F C -1.208 174.876 175.800 0.474 0.000 1.121 190 F CA -1.159 57.114 58.000 0.454 0.000 0.911 190 F CB 1.338 40.608 39.000 0.449 0.000 1.179 190 F HN 0.447 nan 8.300 nan 0.000 0.443 191 I N 5.679 126.081 120.570 -0.280 0.000 2.465 191 I HA 0.513 4.686 4.170 0.006 0.000 0.291 191 I C -0.131 175.702 176.117 -0.473 0.000 1.014 191 I CA -0.372 60.777 61.300 -0.252 0.000 1.093 191 I CB 2.056 39.994 38.000 -0.103 0.000 1.267 191 I HN 0.716 nan 8.210 nan 0.000 0.431 192 T N 2.289 116.679 114.554 -0.272 0.000 2.587 192 T HA 0.518 4.871 4.350 0.006 0.000 0.282 192 T C 0.709 175.409 174.700 -0.000 0.000 1.018 192 T CA 0.265 62.294 62.100 -0.118 0.000 1.120 192 T CB 1.236 70.109 68.868 0.007 0.000 1.538 192 T HN 0.648 nan 8.240 nan 0.000 0.480 193 G N -0.347 108.484 108.800 0.052 0.000 2.645 193 G HA2 0.328 4.292 3.960 0.006 0.000 0.207 193 G HA3 0.328 4.292 3.960 0.006 0.000 0.207 193 G C 0.273 175.254 174.900 0.135 0.000 1.145 193 G CA 0.077 45.209 45.100 0.053 0.000 0.831 193 G HN 0.679 nan 8.290 nan 0.000 0.563 194 E N -1.032 119.273 120.200 0.176 0.000 2.285 194 E HA 0.623 4.977 4.350 0.006 0.000 0.254 194 E C -1.494 175.278 176.600 0.286 0.000 1.011 194 E CA -0.776 55.749 56.400 0.208 0.000 0.873 194 E CB 2.883 32.695 29.700 0.187 0.000 1.229 194 E HN -0.011 nan 8.360 nan 0.000 0.422 195 V N 0.418 120.468 119.914 0.227 0.000 2.888 195 V HA 0.430 4.554 4.120 0.006 0.000 0.309 195 V C -1.198 174.941 176.094 0.075 0.000 1.114 195 V CA -0.244 62.178 62.300 0.204 0.000 0.940 195 V CB 2.263 34.265 31.823 0.299 0.000 1.021 195 V HN 0.716 nan 8.190 nan 0.000 0.426 196 S N 2.891 118.590 115.700 -0.003 0.000 2.715 196 S HA 0.428 4.901 4.470 0.006 0.000 0.307 196 S C 0.701 175.260 174.600 -0.068 0.000 1.119 196 S CA -0.417 57.769 58.200 -0.023 0.000 0.937 196 S CB 1.751 64.937 63.200 -0.025 0.000 1.150 196 S HN 0.900 nan 8.310 nan 0.000 0.521 197 E N 1.474 121.644 120.200 -0.050 0.000 2.085 197 E HA -0.233 4.121 4.350 0.006 0.000 0.194 197 E C 1.883 178.398 176.600 -0.142 0.000 0.994 197 E CA 1.819 58.177 56.400 -0.070 0.000 0.801 197 E CB -0.167 29.532 29.700 -0.002 0.000 0.743 197 E HN 0.754 nan 8.360 nan 0.000 0.453 198 Q N -0.555 119.204 119.800 -0.069 0.000 2.230 198 Q HA -0.060 4.283 4.340 0.006 0.000 0.202 198 Q C 1.951 177.859 176.000 -0.153 0.000 0.963 198 Q CA 1.611 57.397 55.803 -0.027 0.000 0.866 198 Q CB -0.558 28.191 28.738 0.017 0.000 0.931 198 Q HN 0.055 nan 8.270 nan 0.000 0.452 199 T N 2.292 116.716 114.554 -0.217 0.000 2.653 199 T HA -0.161 4.192 4.350 0.006 0.000 0.268 199 T C 1.871 176.329 174.700 -0.403 0.000 1.035 199 T CA 1.532 63.426 62.100 -0.343 0.000 1.154 199 T CB -0.177 68.401 68.868 -0.484 0.000 0.862 199 T HN 0.230 nan 8.240 nan 0.000 0.441 200 I N 1.283 121.612 120.570 -0.401 0.000 2.264 200 I HA -0.164 4.009 4.170 0.006 0.000 0.248 200 I C 2.359 178.289 176.117 -0.311 0.000 1.111 200 I CA 1.546 62.633 61.300 -0.356 0.000 1.382 200 I CB -1.263 36.513 38.000 -0.373 0.000 1.060 200 I HN 0.380 nan 8.210 nan 0.000 0.418 201 H N 0.014 119.033 119.070 -0.085 0.000 2.428 201 H HA 0.054 4.613 4.556 0.005 0.000 0.296 201 H C 2.436 177.723 175.328 -0.067 0.000 1.062 201 H CA 1.136 57.145 56.048 -0.065 0.000 1.350 201 H CB -0.267 29.462 29.762 -0.056 0.000 1.403 201 H HN 0.242 nan 8.280 nan 0.000 0.533 202 S N 0.781 116.469 115.700 -0.021 0.000 2.368 202 S HA -0.083 4.390 4.470 0.006 0.000 0.224 202 S C 2.489 177.070 174.600 -0.032 0.000 1.029 202 S CA 0.851 59.030 58.200 -0.037 0.000 0.988 202 S CB -0.204 62.944 63.200 -0.086 0.000 0.838 202 S HN 0.543 nan 8.310 nan 0.000 0.462 203 A N 2.061 124.846 122.820 -0.058 0.000 1.877 203 A HA -0.138 4.185 4.320 0.006 0.000 0.216 203 A C 2.177 179.761 177.584 0.001 0.000 1.186 203 A CA 1.466 53.511 52.037 0.012 0.000 0.620 203 A CB -0.506 18.519 19.000 0.041 0.000 0.822 203 A HN 0.404 nan 8.150 nan 0.000 0.443 204 R N -0.534 119.955 120.500 -0.020 0.000 2.070 204 R HA -0.105 4.238 4.340 0.006 0.000 0.233 204 R C 2.083 178.381 176.300 -0.004 0.000 1.137 204 R CA 1.668 57.758 56.100 -0.017 0.000 0.945 204 R CB -0.319 29.979 30.300 -0.003 0.000 0.845 204 R HN 0.651 nan 8.270 nan 0.000 0.430 205 E N 0.123 120.329 120.200 0.011 0.000 2.347 205 E HA -0.141 4.213 4.350 0.006 0.000 0.196 205 E C 1.216 177.817 176.600 0.002 0.000 1.008 205 E CA 0.686 57.090 56.400 0.007 0.000 0.852 205 E CB 0.287 29.996 29.700 0.014 0.000 0.783 205 E HN 0.375 nan 8.360 nan 0.000 0.505 206 Q N -0.858 118.945 119.800 0.004 0.000 2.194 206 Q HA 0.165 4.508 4.340 0.006 0.000 0.214 206 Q C 0.444 176.452 176.000 0.013 0.000 0.838 206 Q CA 0.192 56.000 55.803 0.007 0.000 0.972 206 Q CB 1.510 30.253 28.738 0.009 0.000 1.131 206 Q HN 0.279 nan 8.270 nan 0.000 0.498 207 G N 1.980 110.781 108.800 0.003 0.000 2.273 207 G HA2 -0.259 3.705 3.960 0.006 0.000 0.280 207 G HA3 -0.259 3.705 3.960 0.006 0.000 0.280 207 G C -0.101 174.799 174.900 0.000 0.000 1.047 207 G CA 0.745 45.840 45.100 -0.009 0.000 0.869 207 G HN 0.371 nan 8.290 nan 0.000 0.502 208 L N -3.571 117.671 121.223 0.031 0.000 2.333 208 L HA 0.804 5.148 4.340 0.006 0.000 0.263 208 L C 0.148 177.082 176.870 0.106 0.000 1.014 208 L CA -1.642 53.257 54.840 0.099 0.000 0.820 208 L CB 1.358 43.543 42.059 0.209 0.000 1.352 208 L HN 0.055 nan 8.230 nan 0.000 0.421 209 H N 1.509 120.775 119.070 0.325 0.000 2.722 209 H HA 0.309 4.868 4.556 0.005 0.000 0.328 209 H C -1.344 174.214 175.328 0.382 0.000 1.067 209 H CA 0.318 56.595 56.048 0.383 0.000 1.447 209 H CB 1.518 31.617 29.762 0.562 0.000 1.469 209 H HN 0.562 nan 8.280 nan 0.000 0.544 210 F N 4.137 124.178 119.950 0.152 0.000 2.520 210 F HA 0.357 4.887 4.527 0.005 0.000 0.322 210 F C -1.774 173.927 175.800 -0.165 0.000 1.103 210 F CA -0.988 57.097 58.000 0.141 0.000 0.926 210 F CB 0.974 40.060 39.000 0.144 0.000 1.154 210 F HN 0.291 nan 8.300 nan 0.000 0.453 211 Y N 3.897 123.593 120.300 -1.008 0.000 2.391 211 Y HA 0.684 5.237 4.550 0.005 0.000 0.341 211 Y C -0.361 174.905 175.900 -1.058 0.000 0.965 211 Y CA -1.236 56.441 58.100 -0.705 0.000 1.067 211 Y CB 2.043 40.336 38.460 -0.279 0.000 1.199 211 Y HN 0.805 nan 8.280 nan 0.000 0.450 212 A N 1.709 124.235 122.820 -0.489 0.000 2.394 212 A HA 0.694 5.017 4.320 0.006 0.000 0.333 212 A C 0.536 178.112 177.584 -0.014 0.000 1.397 212 A CA -0.158 51.806 52.037 -0.122 0.000 0.884 212 A CB 0.010 19.102 19.000 0.155 0.000 1.147 212 A HN 0.934 nan 8.150 nan 0.000 0.505 213 A N 1.895 124.709 122.820 -0.009 0.000 2.307 213 A HA 0.549 4.873 4.320 0.006 0.000 0.218 213 A C 1.139 178.748 177.584 0.041 0.000 1.228 213 A CA 0.569 52.612 52.037 0.011 0.000 0.857 213 A CB -0.650 18.330 19.000 -0.034 0.000 0.897 213 A HN 2.541 nan 8.150 nan 0.000 0.495 214 G N -1.846 107.001 108.800 0.079 0.000 3.069 214 G HA2 -0.132 3.832 3.960 0.006 0.000 0.686 214 G HA3 -0.132 3.832 3.960 0.006 0.000 0.686 214 G C -0.003 175.003 174.900 0.176 0.000 1.161 214 G CA 0.173 45.350 45.100 0.127 0.000 0.804 214 G HN 0.619 nan 8.290 nan 0.000 0.608 215 H N 0.877 120.023 119.070 0.126 0.000 2.284 215 H HA -0.088 4.471 4.556 0.005 0.000 0.304 215 H C 2.280 177.722 175.328 0.191 0.000 1.069 215 H CA 2.297 58.435 56.048 0.150 0.000 1.327 215 H CB 0.138 29.975 29.762 0.125 0.000 1.387 215 H HN 0.835 nan 8.280 nan 0.000 0.498 216 H N -0.090 119.183 119.070 0.339 0.000 2.352 216 H HA -0.102 4.457 4.556 0.006 0.000 0.299 216 H C 2.177 177.621 175.328 0.193 0.000 1.097 216 H CA 1.776 57.978 56.048 0.258 0.000 1.311 216 H CB -0.381 29.471 29.762 0.150 0.000 1.377 216 H HN 0.456 nan 8.280 nan 0.000 0.504 217 A N -0.376 122.601 122.820 0.261 0.000 1.948 217 A HA -0.223 4.100 4.320 0.006 0.000 0.220 217 A C 2.453 180.053 177.584 0.026 0.000 1.177 217 A CA 2.377 54.497 52.037 0.138 0.000 0.636 217 A CB -1.151 17.918 19.000 0.116 0.000 0.815 217 A HN 0.724 nan 8.150 nan 0.000 0.449 218 T N -3.151 111.423 114.554 0.034 0.000 3.107 218 T HA 0.182 4.535 4.350 0.006 0.000 0.249 218 T C 0.672 175.358 174.700 -0.024 0.000 1.096 218 T CA 0.802 62.893 62.100 -0.014 0.000 1.012 218 T CB 0.013 68.873 68.868 -0.013 0.000 0.977 218 T HN 0.557 nan 8.240 nan 0.000 0.527 219 E N 0.398 120.597 120.200 -0.002 0.000 2.989 219 E HA 0.300 4.654 4.350 0.006 0.000 0.207 219 E C 1.147 177.693 176.600 -0.090 0.000 0.989 219 E CA -0.285 56.105 56.400 -0.017 0.000 1.186 219 E CB 0.560 30.374 29.700 0.191 0.000 1.141 219 E HN 0.391 nan 8.360 nan 0.000 0.454 220 R N -0.154 120.266 120.500 -0.133 0.000 2.175 220 R HA 0.074 4.417 4.340 0.006 0.000 0.202 220 R C 2.236 178.380 176.300 -0.259 0.000 1.018 220 R CA 0.700 56.715 56.100 -0.142 0.000 1.029 220 R CB 0.078 30.368 30.300 -0.017 0.000 0.959 220 R HN 0.163 nan 8.270 nan 0.000 0.480 221 G N 0.777 109.462 108.800 -0.192 0.000 2.529 221 G HA2 -0.300 3.663 3.960 0.006 0.000 0.219 221 G HA3 -0.300 3.663 3.960 0.006 0.000 0.219 221 G C 1.444 176.200 174.900 -0.240 0.000 1.177 221 G CA 1.197 46.176 45.100 -0.202 0.000 0.773 221 G HN 0.442 nan 8.290 nan 0.000 0.573 222 G N 0.669 109.330 108.800 -0.232 0.000 2.480 222 G HA2 -0.218 3.745 3.960 0.006 0.000 0.216 222 G HA3 -0.218 3.745 3.960 0.006 0.000 0.216 222 G C 1.735 176.489 174.900 -0.244 0.000 1.200 222 G CA 0.867 45.830 45.100 -0.228 0.000 0.782 222 G HN 0.345 nan 8.290 nan 0.000 0.554 223 I N 0.924 121.336 120.570 -0.263 0.000 2.361 223 I HA -0.055 4.119 4.170 0.006 0.000 0.251 223 I C 2.558 178.446 176.117 -0.382 0.000 1.133 223 I CA 1.317 62.486 61.300 -0.218 0.000 1.413 223 I CB -0.473 37.479 38.000 -0.080 0.000 1.073 223 I HN 0.207 nan 8.210 nan 0.000 0.424 224 R N 0.864 120.953 120.500 -0.685 0.000 2.062 224 R HA -0.124 4.220 4.340 0.006 0.000 0.231 224 R C 2.400 178.513 176.300 -0.311 0.000 1.136 224 R CA 1.734 57.367 56.100 -0.778 0.000 0.948 224 R CB -0.325 29.453 30.300 -0.870 0.000 0.845 224 R HN 0.379 nan 8.270 nan 0.000 0.430 225 A N 1.126 123.803 122.820 -0.237 0.000 1.908 225 A HA -0.191 4.133 4.320 0.006 0.000 0.218 225 A C 2.075 179.622 177.584 -0.061 0.000 1.181 225 A CA 1.531 53.498 52.037 -0.118 0.000 0.627 225 A CB -0.701 18.235 19.000 -0.106 0.000 0.818 225 A HN 0.431 nan 8.150 nan 0.000 0.445 226 L N -0.067 121.090 121.223 -0.111 0.000 2.083 226 L HA -0.091 4.252 4.340 0.006 0.000 0.209 226 L C 2.398 179.294 176.870 0.043 0.000 1.083 226 L CA 2.521 57.319 54.840 -0.071 0.000 0.752 226 L CB -0.509 41.440 42.059 -0.183 0.000 0.899 226 L HN 0.271 nan 8.230 nan 0.000 0.433 227 S N -0.392 115.304 115.700 -0.007 0.000 2.382 227 S HA -0.173 4.300 4.470 0.006 0.000 0.228 227 S C 1.759 176.390 174.600 0.052 0.000 1.027 227 S CA 1.534 59.758 58.200 0.040 0.000 0.991 227 S CB -0.313 62.924 63.200 0.061 0.000 0.823 227 S HN 0.590 nan 8.310 nan 0.000 0.469 228 E N -0.214 120.011 120.200 0.043 0.000 2.072 228 E HA -0.120 4.234 4.350 0.006 0.000 0.190 228 E C 1.696 178.327 176.600 0.052 0.000 0.982 228 E CA 0.742 57.162 56.400 0.034 0.000 0.803 228 E CB -0.161 29.553 29.700 0.024 0.000 0.755 228 E HN 0.653 nan 8.360 nan 0.000 0.453 229 W N 1.459 122.705 121.300 -0.090 0.000 2.342 229 W HA -0.164 4.501 4.660 0.009 0.000 0.297 229 W C 1.581 178.043 176.519 -0.096 0.000 1.213 229 W CA 1.322 58.610 57.345 -0.096 0.000 1.251 229 W CB -0.074 29.309 29.460 -0.130 0.000 1.136 229 W HN -0.020 nan 8.180 nan 0.000 0.526 230 L N 0.517 121.800 121.223 0.100 0.000 2.072 230 L HA -0.217 4.127 4.340 0.006 0.000 0.205 230 L C 2.394 179.155 176.870 -0.181 0.000 1.079 230 L CA 1.186 55.975 54.840 -0.086 0.000 0.752 230 L CB -1.020 41.062 42.059 0.038 0.000 0.906 230 L HN -0.033 nan 8.230 nan 0.000 0.436 231 N N 0.360 119.000 118.700 -0.100 0.000 2.149 231 N HA -0.197 4.547 4.740 0.006 0.000 0.188 231 N C 1.617 177.034 175.510 -0.155 0.000 1.019 231 N CA 1.388 54.380 53.050 -0.098 0.000 0.857 231 N CB -0.089 38.370 38.487 -0.046 0.000 0.997 231 N HN 0.493 nan 8.380 nan 0.000 0.426 232 E N -0.163 119.912 120.200 -0.209 0.000 2.371 232 E HA 0.095 4.449 4.350 0.006 0.000 0.194 232 E C 0.698 177.090 176.600 -0.347 0.000 1.012 232 E CA 0.335 56.595 56.400 -0.234 0.000 0.860 232 E CB 0.104 29.689 29.700 -0.192 0.000 0.811 232 E HN 0.383 nan 8.360 nan 0.000 0.502 233 N N 0.629 119.008 118.700 -0.535 0.000 2.184 233 N HA 0.027 4.770 4.740 0.006 0.000 0.206 233 N C 0.054 175.322 175.510 -0.404 0.000 1.151 233 N CA 0.383 53.084 53.050 -0.583 0.000 0.878 233 N CB 1.161 38.999 38.487 -1.083 0.000 1.014 233 N HN 0.104 nan 8.380 nan 0.000 0.512 234 T N -3.087 111.287 114.554 -0.301 0.000 2.754 234 T HA 0.280 4.633 4.350 0.006 0.000 0.296 234 T C -0.601 174.022 174.700 -0.129 0.000 1.205 234 T CA -0.624 61.362 62.100 -0.190 0.000 1.009 234 T CB 1.984 70.754 68.868 -0.163 0.000 1.368 234 T HN -0.273 nan 8.240 nan 0.000 0.509 235 D N 0.312 120.660 120.400 -0.086 0.000 2.363 235 D HA 0.261 4.904 4.640 0.006 0.000 0.214 235 D C 0.563 176.838 176.300 -0.042 0.000 1.093 235 D CA -0.032 53.932 54.000 -0.060 0.000 0.837 235 D CB 0.133 40.906 40.800 -0.045 0.000 0.948 235 D HN 0.422 nan 8.370 nan 0.000 0.507 236 L N 1.116 122.312 121.223 -0.046 0.000 2.461 236 L HA 0.051 4.394 4.340 0.006 0.000 0.272 236 L C 0.634 177.493 176.870 -0.019 0.000 1.197 236 L CA 0.001 54.826 54.840 -0.025 0.000 0.836 236 L CB 0.405 42.448 42.059 -0.027 0.000 1.105 236 L HN -0.188 nan 8.230 nan 0.000 0.477 237 D N 2.303 122.702 120.400 -0.002 0.000 2.443 237 D HA 0.330 4.973 4.640 0.006 0.000 0.221 237 D C -0.911 175.401 176.300 0.020 0.000 1.097 237 D CA -0.272 53.731 54.000 0.005 0.000 0.865 237 D CB 0.920 41.726 40.800 0.010 0.000 1.034 237 D HN 0.058 nan 8.370 nan 0.000 0.511 238 V N 3.606 123.534 119.914 0.023 0.000 2.398 238 V HA 0.480 4.604 4.120 0.006 0.000 0.286 238 V C 0.371 176.506 176.094 0.068 0.000 1.026 238 V CA -0.618 61.710 62.300 0.047 0.000 0.868 238 V CB 1.720 33.569 31.823 0.044 0.000 0.982 238 V HN 0.545 nan 8.190 nan 0.000 0.443 239 T N 5.750 120.355 114.554 0.085 0.000 2.833 239 T HA 0.391 4.745 4.350 0.006 0.000 0.297 239 T C -0.623 174.164 174.700 0.145 0.000 1.015 239 T CA -0.202 61.954 62.100 0.094 0.000 0.963 239 T CB 0.626 69.524 68.868 0.051 0.000 0.955 239 T HN 0.456 nan 8.240 nan 0.000 0.449 240 F N 5.514 125.484 119.950 0.032 0.000 2.472 240 F HA 0.521 5.052 4.527 0.006 0.000 0.364 240 F C -0.515 175.312 175.800 0.045 0.000 1.090 240 F CA -1.559 56.465 58.000 0.040 0.000 1.188 240 F CB 0.055 39.074 39.000 0.032 0.000 1.105 240 F HN 0.435 nan 8.300 nan 0.000 0.536 241 I N 6.066 126.295 120.570 -0.569 0.000 2.330 241 I HA 0.142 4.316 4.170 0.006 0.000 0.289 241 I C -0.645 175.012 176.117 -0.767 0.000 1.001 241 I CA -0.801 60.159 61.300 -0.566 0.000 1.193 241 I CB 1.336 39.216 38.000 -0.200 0.000 1.345 241 I HN 0.448 nan 8.210 nan 0.000 0.461 242 D N 8.653 128.626 120.400 -0.712 0.000 2.411 242 D HA 0.297 4.940 4.640 0.006 0.000 0.225 242 D C -0.333 175.936 176.300 -0.052 0.000 1.156 242 D CA -0.173 53.650 54.000 -0.296 0.000 0.874 242 D CB 0.493 41.213 40.800 -0.134 0.000 1.034 242 D HN 0.311 nan 8.370 nan 0.000 0.502 243 I N 5.070 125.660 120.570 0.033 0.000 2.307 243 I HA 0.241 4.415 4.170 0.006 0.000 0.289 243 I C -1.929 174.117 176.117 -0.119 0.000 1.021 243 I CA -2.090 59.197 61.300 -0.021 0.000 1.224 243 I CB 1.215 39.209 38.000 -0.010 0.000 1.376 243 I HN 0.123 nan 8.210 nan 0.000 0.470 244 P HA -0.036 nan 4.420 nan 0.000 0.262 244 P C -0.658 176.417 177.300 -0.374 0.000 1.182 244 P CA 0.335 63.267 63.100 -0.281 0.000 0.761 244 P CB 0.339 31.974 31.700 -0.107 0.000 0.795 245 N N 3.925 122.289 118.700 -0.559 0.000 2.371 245 N HA 0.241 4.984 4.740 0.006 0.000 0.291 245 N C -2.092 173.327 175.510 -0.153 0.000 1.053 245 N CA -2.247 50.607 53.050 -0.327 0.000 0.870 245 N CB 1.632 39.902 38.487 -0.361 0.000 1.503 245 N HN 0.103 nan 8.380 nan 0.000 0.485 246 P HA 0.122 nan 4.420 nan 0.000 0.231 246 P C 0.318 177.640 177.300 0.036 0.000 1.168 246 P CA 0.213 63.310 63.100 -0.006 0.000 0.779 246 P CB 0.397 32.093 31.700 -0.008 0.000 0.844 247 A N 0.000 122.839 122.820 0.031 0.000 2.254 247 A HA 0.000 4.323 4.320 0.006 0.000 0.244 247 A CA 0.000 52.074 52.037 0.062 0.000 0.836 247 A CB 0.000 19.005 19.000 0.009 0.000 0.831 247 A HN 0.000 nan 8.150 nan 0.000 0.486