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 2q2q_1_C DATA FIRST_RESID 2 DATA SEQUENCE TLKGKTALVT GSTSGIGLGI AQVLARAGAN IVLNGFGDPA PALAEIARHG DATA SEQUENCE VKAVHHPADL SDVAQIEALF ALAEREFGGV DILVNNAGIQ HVAPVEQFPL DATA SEQUENCE ESWDKIIALN LSAVFHGTRL ALPGMRARNW GRIINIASVH GLVGSTGKAA DATA SEQUENCE YVAAKHGVVG LTKVVGLETA TSNVTCNAIC PGWVLTPLVQ KQIXXXXXXX DATA SEQUENCE XXXXXAQHDL LAEKQPSLAF VTPEHLGELV LFLCSEAGSQ VRGAAWNVDG DATA SEQUENCE GWLAQ 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.658 174.700 -0.071 0.000 1.109 2 T CA 0.000 62.077 62.100 -0.038 0.000 1.349 2 T CB 0.000 68.856 68.868 -0.021 0.000 0.612 3 L N 1.177 122.355 121.223 -0.076 0.000 3.110 3 L HA 0.484 4.824 4.340 -0.000 0.000 0.266 3 L C 0.384 177.180 176.870 -0.124 0.000 1.257 3 L CA -0.551 54.220 54.840 -0.114 0.000 1.038 3 L CB 0.369 42.381 42.059 -0.078 0.000 1.395 3 L HN -0.112 nan 8.230 nan 0.000 0.566 4 K N 1.485 121.824 120.400 -0.101 0.000 2.484 4 K HA 0.165 4.485 4.320 -0.000 0.000 0.280 4 K C 1.168 177.708 176.600 -0.101 0.000 1.013 4 K CA 0.938 57.175 56.287 -0.082 0.000 1.029 4 K CB 0.610 33.075 32.500 -0.057 0.000 0.902 4 K HN 0.372 nan 8.250 nan 0.000 0.481 5 G N 2.939 111.689 108.800 -0.084 0.000 2.143 5 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.249 5 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.249 5 G C 0.045 174.875 174.900 -0.117 0.000 0.981 5 G CA 0.454 45.507 45.100 -0.078 0.000 0.665 5 G HN 0.536 nan 8.290 nan 0.000 0.528 6 K N 0.453 120.761 120.400 -0.153 0.000 2.123 6 K HA 0.603 4.923 4.320 -0.000 0.000 0.259 6 K C -0.215 176.272 176.600 -0.189 0.000 0.960 6 K CA -0.256 55.932 56.287 -0.165 0.000 0.872 6 K CB 1.127 33.503 32.500 -0.207 0.000 1.079 6 K HN 0.086 nan 8.250 nan 0.000 0.440 7 T N 1.294 115.727 114.554 -0.201 0.000 2.779 7 T HA 0.471 4.821 4.350 -0.000 0.000 0.280 7 T C -0.790 173.793 174.700 -0.195 0.000 0.987 7 T CA -0.750 61.139 62.100 -0.352 0.000 0.966 7 T CB 1.476 70.031 68.868 -0.521 0.000 0.933 7 T HN 0.596 nan 8.240 nan 0.000 0.442 8 A N 3.581 126.282 122.820 -0.199 0.000 2.304 8 A HA 0.753 5.073 4.320 -0.000 0.000 0.323 8 A C -0.499 177.004 177.584 -0.136 0.000 1.195 8 A CA -0.724 51.247 52.037 -0.110 0.000 0.826 8 A CB 0.524 19.480 19.000 -0.075 0.000 1.184 8 A HN 0.895 nan 8.150 nan 0.000 0.496 9 L N 4.034 125.189 121.223 -0.113 0.000 2.280 9 L HA 0.620 4.960 4.340 -0.000 0.000 0.287 9 L C -1.206 175.605 176.870 -0.097 0.000 1.023 9 L CA -0.513 54.237 54.840 -0.150 0.000 0.819 9 L CB 1.306 43.196 42.059 -0.281 0.000 1.212 9 L HN 0.427 nan 8.230 nan 0.000 0.420 10 V N 3.600 123.468 119.914 -0.076 0.000 2.357 10 V HA 0.351 4.471 4.120 -0.000 0.000 0.284 10 V C 0.534 176.600 176.094 -0.045 0.000 1.018 10 V CA -0.566 61.708 62.300 -0.043 0.000 0.841 10 V CB 1.469 33.279 31.823 -0.023 0.000 0.991 10 V HN 0.863 nan 8.190 nan 0.000 0.437 11 T N 1.052 115.584 114.554 -0.036 0.000 2.860 11 T HA 0.460 4.810 4.350 -0.000 0.000 0.299 11 T C 1.110 175.787 174.700 -0.038 0.000 1.045 11 T CA 0.317 62.394 62.100 -0.039 0.000 1.071 11 T CB 1.119 69.977 68.868 -0.016 0.000 0.985 11 T HN 1.907 nan 8.240 nan 0.000 0.537 12 G N 1.146 109.907 108.800 -0.065 0.000 2.393 12 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.299 12 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.299 12 G C 0.447 175.331 174.900 -0.027 0.000 0.990 12 G CA 0.372 45.429 45.100 -0.072 0.000 1.118 12 G HN 1.702 nan 8.290 nan 0.000 0.513 13 S N -1.811 113.887 115.700 -0.003 0.000 2.650 13 S HA 0.224 4.694 4.470 -0.000 0.000 0.240 13 S C 1.866 176.493 174.600 0.044 0.000 1.007 13 S CA 0.919 59.131 58.200 0.020 0.000 0.984 13 S CB 0.396 63.608 63.200 0.021 0.000 0.910 13 S HN 1.062 nan 8.310 nan 0.000 0.509 14 T N -1.167 113.417 114.554 0.050 0.000 2.951 14 T HA 0.180 4.530 4.350 -0.000 0.000 0.268 14 T C 0.695 175.408 174.700 0.021 0.000 1.073 14 T CA 0.545 62.671 62.100 0.044 0.000 1.134 14 T CB -0.164 68.738 68.868 0.058 0.000 0.884 14 T HN 0.280 nan 8.240 nan 0.000 0.479 15 S N -0.966 114.744 115.700 0.017 0.000 2.541 15 S HA 0.620 5.090 4.470 -0.000 0.000 0.271 15 S C 0.486 175.093 174.600 0.011 0.000 1.133 15 S CA -0.254 57.954 58.200 0.013 0.000 0.876 15 S CB 1.493 64.703 63.200 0.017 0.000 1.105 15 S HN 0.935 nan 8.310 nan 0.000 0.470 16 G N 2.727 111.532 108.800 0.007 0.000 2.536 16 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.280 16 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.280 16 G C 0.753 175.658 174.900 0.009 0.000 1.152 16 G CA 0.400 45.503 45.100 0.005 0.000 0.970 16 G HN 0.666 nan 8.290 nan 0.000 0.549 17 I N 1.994 122.574 120.570 0.018 0.000 2.113 17 I HA -0.061 4.109 4.170 -0.000 0.000 0.238 17 I C 3.237 179.365 176.117 0.018 0.000 1.070 17 I CA 2.163 63.476 61.300 0.023 0.000 1.332 17 I CB -0.956 37.067 38.000 0.038 0.000 1.044 17 I HN 0.765 nan 8.210 nan 0.000 0.402 18 G N 1.410 110.218 108.800 0.015 0.000 2.732 18 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.222 18 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.222 18 G C 1.581 176.488 174.900 0.011 0.000 1.203 18 G CA 1.607 46.712 45.100 0.009 0.000 0.780 18 G HN 0.330 nan 8.290 nan 0.000 0.621 19 L N 1.690 122.922 121.223 0.014 0.000 2.017 19 L HA 0.130 4.470 4.340 -0.000 0.000 0.208 19 L C 2.847 179.728 176.870 0.018 0.000 1.073 19 L CA 2.677 57.528 54.840 0.019 0.000 0.745 19 L CB -1.198 40.873 42.059 0.020 0.000 0.894 19 L HN 0.204 nan 8.230 nan 0.000 0.432 20 G N -0.369 108.439 108.800 0.013 0.000 2.432 20 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.219 20 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.219 20 G C 1.607 176.512 174.900 0.008 0.000 1.135 20 G CA 1.089 46.195 45.100 0.011 0.000 0.767 20 G HN 0.500 nan 8.290 nan 0.000 0.550 21 I N 1.096 121.672 120.570 0.009 0.000 2.233 21 I HA -0.091 4.079 4.170 -0.000 0.000 0.243 21 I C 3.298 179.411 176.117 -0.008 0.000 1.093 21 I CA 0.803 62.107 61.300 0.007 0.000 1.380 21 I CB -0.379 37.628 38.000 0.011 0.000 1.067 21 I HN 0.229 nan 8.210 nan 0.000 0.413 22 A N 0.590 123.407 122.820 -0.005 0.000 1.917 22 A HA -0.307 4.012 4.320 -0.000 0.000 0.219 22 A C 2.361 179.927 177.584 -0.030 0.000 1.182 22 A CA 2.074 54.104 52.037 -0.011 0.000 0.633 22 A CB -0.788 18.217 19.000 0.009 0.000 0.819 22 A HN 0.507 nan 8.150 nan 0.000 0.448 23 Q N 0.153 119.940 119.800 -0.021 0.000 2.050 23 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 23 Q C 2.113 177.996 176.000 -0.195 0.000 0.980 23 Q CA 2.352 58.118 55.803 -0.061 0.000 0.840 23 Q CB -0.491 28.266 28.738 0.031 0.000 0.898 23 Q HN 0.417 nan 8.270 nan 0.000 0.424 24 V N 1.534 121.385 119.914 -0.104 0.000 2.332 24 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 24 V C 2.609 178.640 176.094 -0.105 0.000 1.055 24 V CA 1.240 63.483 62.300 -0.095 0.000 1.038 24 V CB -0.643 31.167 31.823 -0.022 0.000 0.651 24 V HN 0.286 nan 8.190 nan 0.000 0.450 25 L N 0.232 121.407 121.223 -0.080 0.000 2.056 25 L HA -0.070 4.270 4.340 -0.000 0.000 0.207 25 L C 2.651 179.460 176.870 -0.101 0.000 1.078 25 L CA 2.375 57.175 54.840 -0.068 0.000 0.749 25 L CB -1.807 40.224 42.059 -0.047 0.000 0.901 25 L HN 0.353 nan 8.230 nan 0.000 0.433 26 A N -0.863 121.876 122.820 -0.136 0.000 1.898 26 A HA -0.208 4.112 4.320 -0.000 0.000 0.216 26 A C 2.505 179.957 177.584 -0.220 0.000 1.181 26 A CA 1.296 53.252 52.037 -0.135 0.000 0.620 26 A CB -0.517 18.433 19.000 -0.083 0.000 0.819 26 A HN 0.289 nan 8.150 nan 0.000 0.442 27 R N -0.267 119.940 120.500 -0.488 0.000 2.103 27 R HA -0.178 4.162 4.340 -0.000 0.000 0.242 27 R C 2.104 178.328 176.300 -0.126 0.000 1.142 27 R CA 1.535 57.397 56.100 -0.397 0.000 0.960 27 R CB -0.407 29.649 30.300 -0.407 0.000 0.858 27 R HN 0.463 nan 8.270 nan 0.000 0.439 28 A N -0.867 121.891 122.820 -0.104 0.000 2.209 28 A HA 0.090 4.410 4.320 -0.000 0.000 0.212 28 A C 1.342 178.896 177.584 -0.049 0.000 1.158 28 A CA 1.275 53.279 52.037 -0.054 0.000 0.742 28 A CB -0.063 18.914 19.000 -0.038 0.000 0.790 28 A HN 0.609 nan 8.150 nan 0.000 0.472 29 G N -2.892 105.876 108.800 -0.054 0.000 2.205 29 G HA2 0.208 4.168 3.960 -0.000 0.000 0.180 29 G HA3 0.208 4.168 3.960 -0.000 0.000 0.180 29 G C 0.278 175.144 174.900 -0.058 0.000 1.004 29 G CA 0.012 45.087 45.100 -0.041 0.000 0.670 29 G HN 1.444 nan 8.290 nan 0.000 0.496 30 A N 0.446 123.221 122.820 -0.075 0.000 2.363 30 A HA 0.649 4.969 4.320 -0.000 0.000 0.270 30 A C 0.447 177.958 177.584 -0.122 0.000 1.121 30 A CA -0.337 51.636 52.037 -0.106 0.000 0.800 30 A CB 0.318 19.258 19.000 -0.100 0.000 1.052 30 A HN 0.293 nan 8.150 nan 0.000 0.493 31 N N 1.026 119.607 118.700 -0.199 0.000 2.508 31 N HA 0.269 5.008 4.740 -0.000 0.000 0.264 31 N C -0.573 174.733 175.510 -0.339 0.000 1.216 31 N CA 0.212 53.102 53.050 -0.266 0.000 0.943 31 N CB 0.783 38.969 38.487 -0.502 0.000 1.113 31 N HN 0.429 nan 8.380 nan 0.000 0.447 32 I N 1.812 122.271 120.570 -0.184 0.000 2.436 32 I HA 0.212 4.382 4.170 -0.000 0.000 0.289 32 I C -0.270 175.828 176.117 -0.032 0.000 1.010 32 I CA -0.729 60.502 61.300 -0.115 0.000 1.098 32 I CB 1.614 39.596 38.000 -0.030 0.000 1.266 32 I HN 0.026 nan 8.210 nan 0.000 0.434 33 V N 6.778 126.654 119.914 -0.064 0.000 2.385 33 V HA 0.285 4.405 4.120 -0.000 0.000 0.269 33 V C 0.265 176.351 176.094 -0.013 0.000 1.043 33 V CA -0.469 61.837 62.300 0.010 0.000 0.906 33 V CB 1.258 33.053 31.823 -0.046 0.000 0.995 33 V HN 0.351 nan 8.190 nan 0.000 0.467 34 L N 4.576 125.830 121.223 0.051 0.000 2.387 34 L HA 0.613 4.953 4.340 -0.000 0.000 0.266 34 L C 0.042 176.912 176.870 0.000 0.000 1.059 34 L CA -0.165 54.722 54.840 0.079 0.000 0.801 34 L CB 1.306 43.485 42.059 0.201 0.000 1.223 34 L HN 0.774 nan 8.230 nan 0.000 0.456 35 N N -0.503 118.214 118.700 0.029 0.000 2.277 35 N HA 0.779 5.519 4.740 -0.000 0.000 0.286 35 N C -0.697 174.845 175.510 0.054 0.000 1.140 35 N CA 0.395 53.408 53.050 -0.061 0.000 0.799 35 N CB 2.197 40.634 38.487 -0.084 0.000 1.596 35 N HN 0.870 nan 8.380 nan 0.000 0.473 36 G N 0.156 108.993 108.800 0.062 0.000 2.347 36 G HA2 0.108 4.067 3.960 -0.000 0.000 0.341 36 G HA3 0.108 4.067 3.960 -0.000 0.000 0.341 36 G C -1.569 173.445 174.900 0.191 0.000 1.287 36 G CA -0.958 44.104 45.100 -0.063 0.000 0.984 36 G HN 0.312 nan 8.290 nan 0.000 0.526 37 F N 0.429 120.449 119.950 0.117 0.000 2.368 37 F HA 0.656 5.183 4.527 -0.000 0.000 0.315 37 F C 1.819 177.654 175.800 0.059 0.000 1.145 37 F CA 0.226 58.278 58.000 0.086 0.000 1.095 37 F CB 0.904 39.941 39.000 0.062 0.000 1.286 37 F HN 1.909 nan 8.300 nan 0.000 0.530 38 G N 0.473 109.427 108.800 0.256 0.000 2.234 38 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.235 38 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.235 38 G C -0.422 174.511 174.900 0.055 0.000 0.997 38 G CA 0.053 45.230 45.100 0.129 0.000 0.623 38 G HN 1.050 nan 8.290 nan 0.000 0.514 39 D N -1.271 119.143 120.400 0.024 0.000 4.094 39 D HA -0.019 4.621 4.640 -0.000 0.000 0.218 39 D C -1.233 174.995 176.300 -0.120 0.000 1.414 39 D CA 0.619 54.590 54.000 -0.049 0.000 0.945 39 D CB -0.549 40.237 40.800 -0.024 0.000 0.410 39 D HN 0.206 nan 8.370 nan 0.000 0.169 40 P HA 0.205 nan 4.420 nan 0.000 0.245 40 P C 1.258 178.446 177.300 -0.187 0.000 1.203 40 P CA 0.700 63.576 63.100 -0.373 0.000 0.792 40 P CB 0.306 31.436 31.700 -0.950 0.000 0.997 41 A N 1.889 124.637 122.820 -0.120 0.000 1.883 41 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 41 A C -0.023 177.534 177.584 -0.045 0.000 1.186 41 A CA 1.809 53.807 52.037 -0.066 0.000 0.624 41 A CB -2.131 16.842 19.000 -0.045 0.000 0.822 41 A HN 0.204 nan 8.150 nan 0.000 0.444 42 P HA -0.162 nan 4.420 nan 0.000 0.215 42 P C 1.808 179.097 177.300 -0.018 0.000 1.157 42 P CA 2.092 65.177 63.100 -0.025 0.000 0.874 42 P CB -0.192 31.494 31.700 -0.022 0.000 0.790 43 A N -0.666 122.139 122.820 -0.026 0.000 1.883 43 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 43 A C 2.284 179.873 177.584 0.008 0.000 1.186 43 A CA 1.624 53.657 52.037 -0.006 0.000 0.624 43 A CB -1.704 17.288 19.000 -0.014 0.000 0.822 43 A HN 0.112 nan 8.150 nan 0.000 0.444 44 L N -0.901 120.317 121.223 -0.009 0.000 2.131 44 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 44 L C 2.995 179.876 176.870 0.019 0.000 1.092 44 L CA 0.996 55.846 54.840 0.017 0.000 0.759 44 L CB -0.359 41.703 42.059 0.006 0.000 0.903 44 L HN 0.450 nan 8.230 nan 0.000 0.435 45 A N -0.880 121.940 122.820 0.001 0.000 1.968 45 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 45 A C 2.159 179.736 177.584 -0.011 0.000 1.169 45 A CA 0.978 53.011 52.037 -0.006 0.000 0.638 45 A CB -0.176 18.815 19.000 -0.016 0.000 0.812 45 A HN 0.259 nan 8.150 nan 0.000 0.446 46 E N -0.267 119.936 120.200 0.005 0.000 2.152 46 E HA -0.070 4.280 4.350 -0.000 0.000 0.192 46 E C 1.672 178.323 176.600 0.086 0.000 0.983 46 E CA 0.833 57.243 56.400 0.017 0.000 0.818 46 E CB -0.250 29.474 29.700 0.040 0.000 0.758 46 E HN 0.636 nan 8.360 nan 0.000 0.467 47 I N 0.522 121.162 120.570 0.116 0.000 2.480 47 I HA -0.067 4.103 4.170 -0.000 0.000 0.251 47 I C 2.145 178.362 176.117 0.166 0.000 1.124 47 I CA 0.783 62.201 61.300 0.197 0.000 1.444 47 I CB -0.149 37.919 38.000 0.115 0.000 1.098 47 I HN -0.049 nan 8.210 nan 0.000 0.428 48 A N 0.241 123.107 122.820 0.077 0.000 2.014 48 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 48 A C 2.180 179.760 177.584 -0.007 0.000 1.163 48 A CA 0.797 52.864 52.037 0.049 0.000 0.652 48 A CB -0.366 18.656 19.000 0.037 0.000 0.808 48 A HN 0.174 nan 8.150 nan 0.000 0.449 49 R N 0.142 120.590 120.500 -0.087 0.000 2.185 49 R HA -0.152 4.188 4.340 -0.000 0.000 0.247 49 R C 1.221 177.357 176.300 -0.274 0.000 1.159 49 R CA 1.425 57.402 56.100 -0.205 0.000 0.988 49 R CB -0.866 29.253 30.300 -0.303 0.000 0.871 49 R HN 0.709 nan 8.270 nan 0.000 0.458 50 H N -0.783 118.292 119.070 0.009 0.000 2.551 50 H HA 0.111 4.667 4.556 -0.000 0.000 0.266 50 H C 0.974 176.307 175.328 0.009 0.000 0.977 50 H CA 0.875 56.928 56.048 0.008 0.000 1.163 50 H CB 0.311 30.077 29.762 0.007 0.000 1.381 50 H HN 0.379 nan 8.280 nan 0.000 0.581 51 G N 1.129 109.976 108.800 0.079 0.000 2.212 51 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.255 51 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.255 51 G C -0.253 174.686 174.900 0.065 0.000 1.062 51 G CA 0.442 45.575 45.100 0.054 0.000 0.815 51 G HN 0.336 nan 8.290 nan 0.000 0.497 52 V N -0.404 119.558 119.914 0.081 0.000 2.876 52 V HA 0.632 4.752 4.120 -0.000 0.000 0.312 52 V C 0.609 176.758 176.094 0.091 0.000 1.085 52 V CA -1.141 61.202 62.300 0.072 0.000 0.945 52 V CB 1.904 33.759 31.823 0.053 0.000 1.017 52 V HN 0.392 nan 8.190 nan 0.000 0.428 53 K N 3.696 124.172 120.400 0.126 0.000 2.419 53 K HA 0.457 4.777 4.320 -0.000 0.000 0.282 53 K C -0.193 176.534 176.600 0.212 0.000 1.056 53 K CA 0.189 56.592 56.287 0.194 0.000 1.035 53 K CB 0.479 33.169 32.500 0.316 0.000 0.921 53 K HN 0.803 nan 8.250 nan 0.000 0.472 54 A N 4.188 127.105 122.820 0.161 0.000 2.288 54 A HA 0.494 4.814 4.320 -0.000 0.000 0.320 54 A C -0.785 176.900 177.584 0.168 0.000 1.217 54 A CA -0.737 51.387 52.037 0.146 0.000 0.840 54 A CB 0.843 19.904 19.000 0.102 0.000 1.179 54 A HN 0.556 nan 8.150 nan 0.000 0.504 55 V N 0.946 120.985 119.914 0.208 0.000 2.709 55 V HA 0.644 4.764 4.120 -0.000 0.000 0.308 55 V C -0.583 175.627 176.094 0.192 0.000 1.062 55 V CA -0.663 61.749 62.300 0.187 0.000 0.901 55 V CB 1.653 33.587 31.823 0.185 0.000 1.003 55 V HN 0.989 nan 8.190 nan 0.000 0.425 56 H N 3.458 122.570 119.070 0.070 0.000 2.495 56 H HA 0.593 5.148 4.556 -0.000 0.000 0.348 56 H C -1.800 173.577 175.328 0.082 0.000 1.113 56 H CA -0.411 55.675 56.048 0.063 0.000 1.195 56 H CB 2.051 31.835 29.762 0.037 0.000 1.521 56 H HN 1.066 nan 8.280 nan 0.000 0.509 57 H N 6.287 124.954 119.070 -0.672 0.000 2.589 57 H HA 0.264 4.820 4.556 -0.000 0.000 0.335 57 H C -2.049 172.916 175.328 -0.605 0.000 1.019 57 H CA -2.092 53.648 56.048 -0.515 0.000 1.213 57 H CB 1.815 31.440 29.762 -0.228 0.000 1.472 57 H HN 0.439 nan 8.280 nan 0.000 0.508 58 P HA 0.077 nan 4.420 nan 0.000 0.258 58 P C -0.229 177.209 177.300 0.230 0.000 1.403 58 P CA -0.041 63.074 63.100 0.025 0.000 0.826 58 P CB -0.435 31.371 31.700 0.177 0.000 1.414 59 A N 1.198 124.240 122.820 0.369 0.000 2.598 59 A HA -0.069 4.251 4.320 -0.000 0.000 0.239 59 A C 0.534 178.290 177.584 0.287 0.000 1.032 59 A CA 0.336 52.562 52.037 0.315 0.000 0.760 59 A CB -0.384 18.734 19.000 0.196 0.000 0.946 59 A HN 0.133 nan 8.150 nan 0.000 0.512 60 D N 2.780 123.394 120.400 0.357 0.000 2.352 60 D HA 0.217 4.857 4.640 -0.000 0.000 0.245 60 D C 0.770 177.188 176.300 0.197 0.000 1.224 60 D CA -0.137 54.102 54.000 0.399 0.000 0.879 60 D CB 0.256 41.273 40.800 0.362 0.000 1.057 60 D HN 0.453 nan 8.370 nan 0.000 0.491 61 L N 2.956 124.256 121.223 0.128 0.000 2.610 61 L HA -0.066 4.274 4.340 -0.000 0.000 0.232 61 L C 2.192 179.117 176.870 0.092 0.000 1.149 61 L CA 0.343 55.236 54.840 0.089 0.000 0.872 61 L CB -0.414 41.682 42.059 0.061 0.000 0.992 61 L HN 0.353 nan 8.230 nan 0.000 0.447 62 S N -2.000 113.767 115.700 0.111 0.000 2.603 62 S HA -0.087 4.383 4.470 -0.000 0.000 0.229 62 S C 0.589 175.234 174.600 0.075 0.000 0.972 62 S CA 0.065 58.322 58.200 0.097 0.000 0.935 62 S CB -0.267 62.997 63.200 0.106 0.000 0.769 62 S HN 0.352 nan 8.310 nan 0.000 0.536 63 D N 0.765 121.204 120.400 0.066 0.000 2.453 63 D HA 0.379 5.019 4.640 -0.000 0.000 0.238 63 D C 1.018 177.307 176.300 -0.019 0.000 1.088 63 D CA -0.637 53.382 54.000 0.032 0.000 0.854 63 D CB 1.587 42.418 40.800 0.052 0.000 1.076 63 D HN -0.077 nan 8.370 nan 0.000 0.533 64 V N 3.865 123.723 119.914 -0.092 0.000 2.324 64 V HA -0.279 3.841 4.120 -0.000 0.000 0.250 64 V C 2.421 178.425 176.094 -0.150 0.000 1.060 64 V CA 2.379 64.537 62.300 -0.237 0.000 1.042 64 V CB -0.799 30.798 31.823 -0.377 0.000 0.650 64 V HN 0.707 nan 8.190 nan 0.000 0.450 65 A N -1.298 121.476 122.820 -0.077 0.000 1.972 65 A HA -0.261 4.059 4.320 -0.000 0.000 0.219 65 A C 2.199 179.772 177.584 -0.018 0.000 1.169 65 A CA 1.833 53.844 52.037 -0.043 0.000 0.635 65 A CB -0.399 18.591 19.000 -0.017 0.000 0.810 65 A HN 0.632 nan 8.150 nan 0.000 0.446 66 Q N -0.726 119.077 119.800 0.005 0.000 2.137 66 Q HA 0.018 4.358 4.340 -0.000 0.000 0.198 66 Q C 1.970 177.972 176.000 0.005 0.000 0.960 66 Q CA 0.962 56.788 55.803 0.037 0.000 0.847 66 Q CB -0.204 28.588 28.738 0.091 0.000 0.915 66 Q HN 0.749 nan 8.270 nan 0.000 0.448 67 I N 0.993 121.571 120.570 0.014 0.000 2.151 67 I HA -0.317 3.853 4.170 -0.000 0.000 0.243 67 I C 1.919 178.098 176.117 0.103 0.000 1.080 67 I CA 1.467 62.807 61.300 0.066 0.000 1.339 67 I CB -0.283 37.737 38.000 0.033 0.000 1.039 67 I HN 0.226 nan 8.210 nan 0.000 0.409 68 E N 0.746 120.946 120.200 -0.000 0.000 2.153 68 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 68 E C 2.277 178.882 176.600 0.007 0.000 0.988 68 E CA 1.237 57.639 56.400 0.003 0.000 0.811 68 E CB -0.167 29.504 29.700 -0.049 0.000 0.746 68 E HN 0.551 nan 8.360 nan 0.000 0.466 69 A N 0.935 123.716 122.820 -0.066 0.000 1.968 69 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 69 A C 2.094 179.413 177.584 -0.442 0.000 1.169 69 A CA 0.626 52.569 52.037 -0.157 0.000 0.638 69 A CB -0.367 18.584 19.000 -0.082 0.000 0.812 69 A HN 0.232 nan 8.150 nan 0.000 0.446 70 L N -1.127 119.739 121.223 -0.595 0.000 2.012 70 L HA -0.113 4.227 4.340 -0.000 0.000 0.210 70 L C 2.095 178.753 176.870 -0.354 0.000 1.073 70 L CA 2.075 56.551 54.840 -0.606 0.000 0.748 70 L CB -0.977 40.878 42.059 -0.341 0.000 0.891 70 L HN 0.345 nan 8.230 nan 0.000 0.431 71 F N -0.119 119.727 119.950 -0.172 0.000 2.163 71 F HA -0.043 4.484 4.527 -0.000 0.000 0.297 71 F C 2.529 178.290 175.800 -0.065 0.000 1.094 71 F CA 1.283 59.228 58.000 -0.091 0.000 1.290 71 F CB -1.080 37.873 39.000 -0.079 0.000 1.017 71 F HN 0.193 nan 8.300 nan 0.000 0.483 72 A N -0.037 122.824 122.820 0.069 0.000 1.948 72 A HA -0.210 4.109 4.320 -0.000 0.000 0.220 72 A C 2.112 179.701 177.584 0.009 0.000 1.177 72 A CA 1.738 53.794 52.037 0.032 0.000 0.636 72 A CB -1.078 17.925 19.000 0.006 0.000 0.815 72 A HN 0.358 nan 8.150 nan 0.000 0.449 73 L N -0.258 120.947 121.223 -0.031 0.000 1.976 73 L HA -0.059 4.280 4.340 -0.000 0.000 0.209 73 L C 2.763 179.640 176.870 0.012 0.000 1.071 73 L CA 2.366 57.200 54.840 -0.010 0.000 0.746 73 L CB -1.067 40.997 42.059 0.008 0.000 0.890 73 L HN 0.360 nan 8.230 nan 0.000 0.432 74 A N -0.654 122.174 122.820 0.013 0.000 1.915 74 A HA -0.347 3.973 4.320 -0.000 0.000 0.220 74 A C 2.262 179.931 177.584 0.142 0.000 1.198 74 A CA 2.229 54.336 52.037 0.116 0.000 0.647 74 A CB -0.964 18.017 19.000 -0.032 0.000 0.825 74 A HN 0.615 nan 8.150 nan 0.000 0.456 75 E N -0.723 119.531 120.200 0.091 0.000 2.153 75 E HA -0.164 4.186 4.350 -0.000 0.000 0.194 75 E C 2.068 178.695 176.600 0.045 0.000 0.988 75 E CA 1.352 57.802 56.400 0.084 0.000 0.811 75 E CB -0.090 29.654 29.700 0.073 0.000 0.746 75 E HN 0.400 nan 8.360 nan 0.000 0.466 76 R N 0.159 120.664 120.500 0.008 0.000 2.105 76 R HA 0.127 4.467 4.340 -0.000 0.000 0.214 76 R C 2.099 178.333 176.300 -0.110 0.000 1.091 76 R CA 0.856 56.935 56.100 -0.034 0.000 1.007 76 R CB -0.602 29.683 30.300 -0.025 0.000 0.912 76 R HN 0.192 nan 8.270 nan 0.000 0.450 77 E N -0.150 119.930 120.200 -0.200 0.000 2.058 77 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 77 E C 1.282 177.523 176.600 -0.599 0.000 0.997 77 E CA 1.350 57.437 56.400 -0.521 0.000 0.801 77 E CB -0.093 29.088 29.700 -0.866 0.000 0.746 77 E HN 0.252 nan 8.360 nan 0.000 0.450 78 F N -1.642 118.306 119.950 -0.002 0.000 2.746 78 F HA 0.320 4.847 4.527 -0.000 0.000 0.313 78 F C 1.518 177.320 175.800 0.004 0.000 1.095 78 F CA 0.458 58.457 58.000 -0.002 0.000 1.224 78 F CB 0.751 39.748 39.000 -0.006 0.000 1.060 78 F HN 0.106 nan 8.300 nan 0.000 0.584 79 G N 0.566 109.452 108.800 0.144 0.000 2.148 79 G HA2 0.122 4.082 3.960 -0.000 0.000 0.254 79 G HA3 0.122 4.082 3.960 -0.000 0.000 0.254 79 G C 0.699 175.670 174.900 0.118 0.000 0.981 79 G CA 0.222 45.385 45.100 0.106 0.000 0.670 79 G HN 1.195 nan 8.290 nan 0.000 0.528 80 G N -2.873 106.020 108.800 0.155 0.000 2.384 80 G HA2 0.345 4.305 3.960 -0.000 0.000 0.668 80 G HA3 0.345 4.305 3.960 -0.000 0.000 0.668 80 G C -0.575 174.395 174.900 0.116 0.000 1.280 80 G CA 0.011 45.193 45.100 0.136 0.000 0.992 80 G HN 1.483 nan 8.290 nan 0.000 0.512 81 V N 1.419 121.402 119.914 0.116 0.000 2.370 81 V HA 0.399 4.519 4.120 -0.000 0.000 0.279 81 V C 0.521 176.674 176.094 0.098 0.000 1.029 81 V CA -0.069 62.281 62.300 0.083 0.000 0.870 81 V CB 1.527 33.425 31.823 0.124 0.000 0.984 81 V HN 0.750 nan 8.190 nan 0.000 0.451 82 D N 3.647 124.105 120.400 0.096 0.000 2.162 82 D HA 0.144 4.784 4.640 -0.000 0.000 0.205 82 D C 0.450 176.889 176.300 0.231 0.000 0.964 82 D CA 1.307 55.435 54.000 0.214 0.000 0.847 82 D CB 0.786 41.715 40.800 0.215 0.000 0.988 82 D HN 0.426 nan 8.370 nan 0.000 0.480 83 I N 1.580 122.230 120.570 0.134 0.000 2.418 83 I HA 0.184 4.354 4.170 -0.000 0.000 0.287 83 I C -1.026 175.107 176.117 0.026 0.000 1.008 83 I CA -0.878 60.468 61.300 0.076 0.000 1.104 83 I CB 2.461 40.516 38.000 0.091 0.000 1.264 83 I HN -0.197 nan 8.210 nan 0.000 0.438 84 L N 8.555 129.788 121.223 0.017 0.000 2.287 84 L HA 0.558 4.898 4.340 -0.000 0.000 0.287 84 L C -0.766 176.108 176.870 0.006 0.000 1.022 84 L CA -0.382 54.478 54.840 0.035 0.000 0.814 84 L CB 1.543 43.653 42.059 0.085 0.000 1.217 84 L HN 0.320 nan 8.230 nan 0.000 0.420 85 V N 5.664 125.579 119.914 0.003 0.000 2.313 85 V HA 0.420 4.540 4.120 -0.000 0.000 0.278 85 V C -0.221 175.875 176.094 0.003 0.000 1.017 85 V CA -0.740 61.556 62.300 -0.006 0.000 0.823 85 V CB 1.071 32.887 31.823 -0.011 0.000 1.010 85 V HN 0.693 nan 8.190 nan 0.000 0.443 86 N N 4.161 122.863 118.700 0.002 0.000 2.439 86 N HA 0.154 4.894 4.740 -0.000 0.000 0.243 86 N C 0.597 176.103 175.510 -0.007 0.000 1.088 86 N CA 0.096 53.151 53.050 0.008 0.000 0.940 86 N CB 1.195 39.686 38.487 0.007 0.000 1.180 86 N HN 0.789 nan 8.380 nan 0.000 0.505 87 N N 1.424 120.121 118.700 -0.005 0.000 2.529 87 N HA 0.075 4.815 4.740 -0.000 0.000 0.231 87 N C 0.057 175.563 175.510 -0.006 0.000 1.072 87 N CA -0.197 52.850 53.050 -0.006 0.000 0.854 87 N CB 0.225 38.710 38.487 -0.003 0.000 1.465 87 N HN 0.400 nan 8.380 nan 0.000 0.452 88 A N 0.169 122.978 122.820 -0.018 0.000 2.600 88 A HA 0.425 4.745 4.320 -0.000 0.000 0.244 88 A C 0.515 178.096 177.584 -0.006 0.000 1.016 88 A CA 1.011 53.029 52.037 -0.032 0.000 0.778 88 A CB -0.819 18.143 19.000 -0.063 0.000 0.920 88 A HN 0.488 nan 8.150 nan 0.000 0.513 89 G N 1.349 110.161 108.800 0.019 0.000 2.755 89 G HA2 0.574 4.534 3.960 -0.000 0.000 0.297 89 G HA3 0.574 4.534 3.960 -0.000 0.000 0.297 89 G C -0.509 174.466 174.900 0.125 0.000 1.441 89 G CA -0.132 45.013 45.100 0.074 0.000 0.964 89 G HN 1.403 nan 8.290 nan 0.000 0.540 90 I N -1.871 118.802 120.570 0.172 0.000 3.540 90 I HA 0.998 5.168 4.170 -0.000 0.000 0.288 90 I C -0.720 175.571 176.117 0.291 0.000 1.169 90 I CA -1.375 60.043 61.300 0.197 0.000 1.038 90 I CB 2.415 40.517 38.000 0.169 0.000 1.338 90 I HN 0.524 nan 8.210 nan 0.000 0.507 91 Q N 0.630 120.560 119.800 0.217 0.000 2.353 91 Q HA 0.425 4.765 4.340 -0.000 0.000 0.275 91 Q C -1.854 174.263 176.000 0.195 0.000 1.029 91 Q CA -0.542 55.364 55.803 0.171 0.000 0.848 91 Q CB 1.532 30.242 28.738 -0.046 0.000 1.390 91 Q HN 0.757 nan 8.270 nan 0.000 0.401 92 H N 2.853 121.999 119.070 0.127 0.000 2.689 92 H HA 0.546 5.102 4.556 -0.000 0.000 0.346 92 H C -1.401 173.919 175.328 -0.014 0.000 1.037 92 H CA -0.489 55.553 56.048 -0.010 0.000 1.234 92 H CB 1.479 31.142 29.762 -0.164 0.000 1.572 92 H HN 0.492 nan 8.280 nan 0.000 0.524 93 V N 4.317 123.974 119.914 -0.428 0.000 2.348 93 V HA 0.610 4.729 4.120 -0.000 0.000 0.270 93 V C -0.033 175.888 176.094 -0.289 0.000 1.037 93 V CA -0.104 62.067 62.300 -0.215 0.000 0.872 93 V CB 0.514 32.268 31.823 -0.114 0.000 1.002 93 V HN 0.848 nan 8.190 nan 0.000 0.464 94 A N 7.405 130.201 122.820 -0.039 0.000 2.594 94 A HA 0.840 5.160 4.320 -0.000 0.000 0.296 94 A C -3.109 174.628 177.584 0.255 0.000 1.061 94 A CA -1.348 50.712 52.037 0.038 0.000 0.689 94 A CB 1.836 20.812 19.000 -0.040 0.000 1.280 94 A HN 0.519 nan 8.150 nan 0.000 0.406 95 P HA 0.012 nan 4.420 nan 0.000 0.265 95 P C 1.207 178.661 177.300 0.257 0.000 1.187 95 P CA 0.281 63.492 63.100 0.186 0.000 0.766 95 P CB 0.824 32.591 31.700 0.111 0.000 0.820 96 V N 2.866 122.905 119.914 0.209 0.000 2.380 96 V HA -0.241 3.879 4.120 -0.000 0.000 0.251 96 V C 2.165 178.345 176.094 0.143 0.000 1.063 96 V CA 2.526 64.929 62.300 0.172 0.000 1.055 96 V CB -0.949 30.900 31.823 0.043 0.000 0.657 96 V HN 0.707 nan 8.190 nan 0.000 0.455 97 E N -1.306 118.954 120.200 0.099 0.000 2.482 97 E HA -0.139 4.211 4.350 -0.000 0.000 0.196 97 E C 1.214 177.866 176.600 0.088 0.000 1.047 97 E CA 0.522 56.961 56.400 0.066 0.000 0.869 97 E CB -0.094 29.628 29.700 0.036 0.000 0.836 97 E HN 0.593 nan 8.360 nan 0.000 0.520 98 Q N 0.091 119.970 119.800 0.132 0.000 2.157 98 Q HA 0.251 4.591 4.340 -0.000 0.000 0.229 98 Q C -1.101 174.992 176.000 0.154 0.000 0.827 98 Q CA -0.343 55.527 55.803 0.112 0.000 1.055 98 Q CB 0.038 28.825 28.738 0.082 0.000 1.157 98 Q HN 0.192 nan 8.270 nan 0.000 0.482 99 F N 2.549 122.546 119.950 0.079 0.000 2.411 99 F HA 0.361 4.888 4.527 -0.000 0.000 0.350 99 F C -1.942 173.903 175.800 0.076 0.000 1.114 99 F CA -2.107 55.969 58.000 0.126 0.000 1.135 99 F CB 1.191 40.291 39.000 0.167 0.000 1.120 99 F HN -0.075 nan 8.300 nan 0.000 0.495 100 P HA 0.057 nan 4.420 nan 0.000 0.276 100 P C 0.273 177.702 177.300 0.214 0.000 1.230 100 P CA -0.269 62.856 63.100 0.041 0.000 0.776 100 P CB 0.879 32.462 31.700 -0.195 0.000 0.888 101 L N 3.046 124.363 121.223 0.158 0.000 2.083 101 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 101 L C 2.178 179.190 176.870 0.237 0.000 1.083 101 L CA 1.941 56.896 54.840 0.191 0.000 0.752 101 L CB -1.342 40.776 42.059 0.099 0.000 0.899 101 L HN 0.497 nan 8.230 nan 0.000 0.433 102 E N -1.408 118.882 120.200 0.150 0.000 2.204 102 E HA -0.130 4.220 4.350 -0.000 0.000 0.194 102 E C 1.972 178.659 176.600 0.146 0.000 0.989 102 E CA 1.506 57.983 56.400 0.129 0.000 0.824 102 E CB -0.360 29.381 29.700 0.070 0.000 0.756 102 E HN 0.286 nan 8.360 nan 0.000 0.477 103 S N 0.258 116.044 115.700 0.144 0.000 2.383 103 S HA -0.092 4.378 4.470 -0.000 0.000 0.227 103 S C 1.268 176.113 174.600 0.408 0.000 1.026 103 S CA 0.864 59.172 58.200 0.180 0.000 0.981 103 S CB -0.648 62.514 63.200 -0.064 0.000 0.818 103 S HN 0.556 nan 8.310 nan 0.000 0.472 104 W N 2.956 124.462 121.300 0.342 0.000 2.353 104 W HA -0.177 4.483 4.660 -0.000 0.000 0.319 104 W C 1.249 177.830 176.519 0.104 0.000 1.207 104 W CA 1.698 59.156 57.345 0.187 0.000 1.291 104 W CB -0.660 28.849 29.460 0.082 0.000 1.159 104 W HN 0.243 nan 8.180 nan 0.000 0.478 105 D N 0.552 121.102 120.400 0.249 0.000 2.116 105 D HA -0.239 4.401 4.640 -0.000 0.000 0.193 105 D C 1.925 178.237 176.300 0.020 0.000 0.998 105 D CA 2.275 56.350 54.000 0.126 0.000 0.836 105 D CB -0.512 40.401 40.800 0.188 0.000 0.951 105 D HN 0.110 nan 8.370 nan 0.000 0.449 106 K N 0.476 120.915 120.400 0.066 0.000 2.032 106 K HA -0.082 4.238 4.320 -0.000 0.000 0.209 106 K C 2.156 178.770 176.600 0.023 0.000 1.048 106 K CA 0.948 57.272 56.287 0.061 0.000 0.927 106 K CB -0.320 32.235 32.500 0.092 0.000 0.712 106 K HN 0.113 nan 8.250 nan 0.000 0.441 107 I N 0.603 121.175 120.570 0.002 0.000 2.226 107 I HA -0.261 3.908 4.170 -0.000 0.000 0.245 107 I C 1.916 177.927 176.117 -0.177 0.000 1.100 107 I CA 0.592 61.869 61.300 -0.038 0.000 1.374 107 I CB -0.307 37.708 38.000 0.025 0.000 1.057 107 I HN 0.172 nan 8.210 nan 0.000 0.413 108 I N 1.304 121.669 120.570 -0.342 0.000 2.163 108 I HA -0.306 3.864 4.170 -0.000 0.000 0.243 108 I C 2.881 178.917 176.117 -0.134 0.000 1.085 108 I CA 1.907 63.009 61.300 -0.330 0.000 1.347 108 I CB -1.637 36.088 38.000 -0.458 0.000 1.044 108 I HN 0.198 nan 8.210 nan 0.000 0.408 109 A N 0.622 123.406 122.820 -0.060 0.000 1.865 109 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 109 A C 2.469 180.077 177.584 0.040 0.000 1.191 109 A CA 1.539 53.592 52.037 0.026 0.000 0.623 109 A CB -0.922 18.110 19.000 0.054 0.000 0.826 109 A HN 0.403 nan 8.150 nan 0.000 0.444 110 L N -0.355 120.883 121.223 0.025 0.000 2.007 110 L HA -0.154 4.186 4.340 -0.000 0.000 0.205 110 L C 2.117 178.988 176.870 0.000 0.000 1.073 110 L CA 1.891 56.750 54.840 0.031 0.000 0.744 110 L CB -0.574 41.511 42.059 0.043 0.000 0.898 110 L HN 0.527 nan 8.230 nan 0.000 0.435 111 N N -0.745 117.931 118.700 -0.040 0.000 2.459 111 N HA -0.149 4.591 4.740 -0.000 0.000 0.181 111 N C 1.354 176.804 175.510 -0.100 0.000 1.046 111 N CA 0.851 53.849 53.050 -0.088 0.000 0.904 111 N CB 0.483 38.876 38.487 -0.157 0.000 0.964 111 N HN 0.253 nan 8.380 nan 0.000 0.444 112 L N -0.759 120.415 121.223 -0.082 0.000 2.691 112 L HA 0.267 4.607 4.340 -0.000 0.000 0.185 112 L C 1.868 178.729 176.870 -0.016 0.000 1.081 112 L CA 0.881 55.677 54.840 -0.073 0.000 0.865 112 L CB -0.396 41.595 42.059 -0.114 0.000 1.370 112 L HN -0.241 nan 8.230 nan 0.000 0.488 113 S N 0.803 116.510 115.700 0.011 0.000 2.383 113 S HA -0.130 4.340 4.470 -0.000 0.000 0.229 113 S C 2.034 176.725 174.600 0.150 0.000 1.030 113 S CA 1.301 59.546 58.200 0.075 0.000 1.002 113 S CB -0.675 62.605 63.200 0.134 0.000 0.829 113 S HN 0.624 nan 8.310 nan 0.000 0.467 114 A N 0.900 123.820 122.820 0.166 0.000 2.024 114 A HA -0.066 4.254 4.320 -0.000 0.000 0.220 114 A C 2.258 179.891 177.584 0.082 0.000 1.164 114 A CA 1.477 53.611 52.037 0.162 0.000 0.643 114 A CB -0.674 18.388 19.000 0.103 0.000 0.806 114 A HN 0.376 nan 8.150 nan 0.000 0.451 115 V N -1.428 118.512 119.914 0.043 0.000 2.346 115 V HA -0.139 3.981 4.120 -0.000 0.000 0.244 115 V C 2.196 178.285 176.094 -0.008 0.000 1.037 115 V CA 1.657 63.965 62.300 0.012 0.000 1.029 115 V CB -0.973 30.848 31.823 -0.003 0.000 0.663 115 V HN 0.654 nan 8.190 nan 0.000 0.454 116 F N 1.182 121.040 119.950 -0.154 0.000 2.091 116 F HA -0.259 4.268 4.527 -0.000 0.000 0.299 116 F C 2.545 178.196 175.800 -0.248 0.000 1.103 116 F CA 2.131 59.995 58.000 -0.227 0.000 1.228 116 F CB -0.650 38.158 39.000 -0.320 0.000 0.984 116 F HN 0.262 nan 8.300 nan 0.000 0.477 117 H N -0.085 118.709 119.070 -0.460 0.000 2.321 117 H HA -0.032 4.524 4.556 -0.000 0.000 0.300 117 H C 2.569 177.562 175.328 -0.557 0.000 1.087 117 H CA 1.286 56.984 56.048 -0.583 0.000 1.319 117 H CB -1.222 28.387 29.762 -0.254 0.000 1.379 117 H HN 0.453 nan 8.280 nan 0.000 0.501 118 G N 0.282 108.931 108.800 -0.252 0.000 2.491 118 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.218 118 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.218 118 G C 1.848 176.496 174.900 -0.419 0.000 1.180 118 G CA 1.754 46.648 45.100 -0.344 0.000 0.774 118 G HN 0.363 nan 8.290 nan 0.000 0.562 119 T N 1.278 115.665 114.554 -0.279 0.000 2.607 119 T HA -0.195 4.155 4.350 -0.000 0.000 0.267 119 T C 2.419 176.936 174.700 -0.306 0.000 1.049 119 T CA 1.874 63.837 62.100 -0.229 0.000 1.162 119 T CB -0.280 68.505 68.868 -0.138 0.000 0.863 119 T HN 0.630 nan 8.240 nan 0.000 0.424 120 R N 1.388 121.613 120.500 -0.459 0.000 2.105 120 R HA -0.015 4.325 4.340 -0.000 0.000 0.239 120 R C 2.355 178.445 176.300 -0.350 0.000 1.135 120 R CA 1.415 57.273 56.100 -0.403 0.000 0.967 120 R CB -0.885 29.081 30.300 -0.557 0.000 0.861 120 R HN 0.339 nan 8.270 nan 0.000 0.442 121 L N 0.747 121.676 121.223 -0.490 0.000 2.027 121 L HA -0.060 4.280 4.340 -0.000 0.000 0.206 121 L C 2.917 179.562 176.870 -0.376 0.000 1.074 121 L CA 1.378 55.897 54.840 -0.534 0.000 0.745 121 L CB -0.560 40.885 42.059 -1.023 0.000 0.898 121 L HN 0.403 nan 8.230 nan 0.000 0.433 122 A N -0.300 122.311 122.820 -0.348 0.000 1.929 122 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 122 A C 2.167 179.725 177.584 -0.043 0.000 1.176 122 A CA 1.095 53.107 52.037 -0.042 0.000 0.628 122 A CB -0.533 18.512 19.000 0.075 0.000 0.816 122 A HN 0.303 nan 8.150 nan 0.000 0.444 123 L N 0.491 121.659 121.223 -0.092 0.000 2.046 123 L HA -0.013 4.327 4.340 -0.000 0.000 0.208 123 L C -0.819 176.024 176.870 -0.044 0.000 1.077 123 L CA 2.138 56.938 54.840 -0.067 0.000 0.747 123 L CB -1.162 40.847 42.059 -0.082 0.000 0.896 123 L HN 0.141 nan 8.230 nan 0.000 0.432 124 P HA -0.118 nan 4.420 nan 0.000 0.215 124 P C 1.641 178.938 177.300 -0.005 0.000 1.157 124 P CA 1.872 64.955 63.100 -0.028 0.000 0.868 124 P CB -0.422 31.258 31.700 -0.034 0.000 0.788 125 G N -0.892 107.913 108.800 0.007 0.000 2.422 125 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.218 125 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.218 125 G C 1.421 176.347 174.900 0.044 0.000 1.146 125 G CA 0.982 46.102 45.100 0.033 0.000 0.769 125 G HN 0.218 nan 8.290 nan 0.000 0.547 126 M N -0.094 119.527 119.600 0.035 0.000 2.099 126 M HA 0.035 4.515 4.480 -0.000 0.000 0.262 126 M C 2.742 179.059 176.300 0.028 0.000 1.067 126 M CA 1.129 56.454 55.300 0.043 0.000 1.124 126 M CB -0.313 32.290 32.600 0.005 0.000 1.353 126 M HN 0.073 nan 8.290 nan 0.000 0.410 127 R N 0.596 121.096 120.500 0.000 0.000 2.113 127 R HA -0.172 4.168 4.340 -0.000 0.000 0.244 127 R C 2.351 178.662 176.300 0.018 0.000 1.142 127 R CA 1.789 57.889 56.100 0.000 0.000 0.953 127 R CB -0.840 29.453 30.300 -0.012 0.000 0.860 127 R HN 0.427 nan 8.270 nan 0.000 0.438 128 A N 1.352 124.185 122.820 0.021 0.000 1.930 128 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 128 A C 2.074 179.679 177.584 0.036 0.000 1.175 128 A CA 1.341 53.392 52.037 0.024 0.000 0.627 128 A CB -0.356 18.657 19.000 0.021 0.000 0.815 128 A HN 0.325 nan 8.150 nan 0.000 0.443 129 R N -0.968 119.564 120.500 0.053 0.000 2.334 129 R HA 0.044 4.384 4.340 -0.000 0.000 0.220 129 R C 0.367 176.726 176.300 0.098 0.000 0.917 129 R CA 0.779 56.919 56.100 0.068 0.000 1.073 129 R CB -0.345 29.999 30.300 0.073 0.000 1.056 129 R HN 0.337 nan 8.270 nan 0.000 0.506 130 N N -0.390 118.365 118.700 0.093 0.000 2.754 130 N HA -0.238 4.502 4.740 -0.000 0.000 0.248 130 N C -1.961 173.681 175.510 0.219 0.000 1.093 130 N CA 1.424 54.539 53.050 0.108 0.000 0.699 130 N CB -1.155 37.380 38.487 0.082 0.000 1.016 130 N HN 0.587 nan 8.380 nan 0.000 0.552 131 W N -1.074 120.211 121.300 -0.026 0.000 3.955 131 W HA 0.503 5.163 4.660 -0.000 0.000 0.268 131 W C -0.770 175.729 176.519 -0.034 0.000 1.249 131 W CA 0.050 57.375 57.345 -0.033 0.000 1.211 131 W CB 0.303 29.743 29.460 -0.034 0.000 1.236 131 W HN 0.505 nan 8.180 nan 0.000 0.568 132 G N 3.872 112.339 108.800 -0.555 0.000 2.579 132 G HA2 0.693 4.652 3.960 -0.000 0.000 0.292 132 G HA3 0.693 4.652 3.960 -0.000 0.000 0.292 132 G C -2.158 172.277 174.900 -0.775 0.000 1.484 132 G CA -1.199 43.624 45.100 -0.462 0.000 0.813 132 G HN 0.293 nan 8.290 nan 0.000 0.515 133 R N 0.321 120.535 120.500 -0.476 0.000 2.574 133 R HA 0.523 4.862 4.340 -0.000 0.000 0.288 133 R C -1.151 175.043 176.300 -0.177 0.000 1.004 133 R CA -0.731 55.152 56.100 -0.361 0.000 0.895 133 R CB 2.155 32.256 30.300 -0.333 0.000 1.191 133 R HN 0.503 nan 8.270 nan 0.000 0.444 134 I N 4.414 124.888 120.570 -0.161 0.000 2.410 134 I HA 0.390 4.560 4.170 -0.000 0.000 0.286 134 I C -0.586 175.465 176.117 -0.111 0.000 1.009 134 I CA -0.834 60.404 61.300 -0.103 0.000 1.111 134 I CB 1.496 39.441 38.000 -0.092 0.000 1.262 134 I HN 0.359 nan 8.210 nan 0.000 0.443 135 I N 5.883 126.404 120.570 -0.082 0.000 2.410 135 I HA 0.276 4.446 4.170 -0.000 0.000 0.286 135 I C -0.317 175.765 176.117 -0.059 0.000 1.009 135 I CA -0.209 61.040 61.300 -0.084 0.000 1.111 135 I CB 1.332 39.289 38.000 -0.071 0.000 1.262 135 I HN 0.449 nan 8.210 nan 0.000 0.443 136 N N 6.753 125.412 118.700 -0.068 0.000 2.422 136 N HA 0.390 5.130 4.740 -0.000 0.000 0.266 136 N C -0.753 174.726 175.510 -0.052 0.000 1.007 136 N CA -0.732 52.285 53.050 -0.056 0.000 0.941 136 N CB 1.298 39.747 38.487 -0.065 0.000 1.115 136 N HN 0.357 nan 8.380 nan 0.000 0.492 137 I N 2.813 123.361 120.570 -0.037 0.000 2.372 137 I HA 0.101 4.271 4.170 -0.000 0.000 0.298 137 I C 1.068 177.155 176.117 -0.050 0.000 1.137 137 I CA 0.133 61.416 61.300 -0.029 0.000 1.314 137 I CB -0.915 37.081 38.000 -0.007 0.000 1.444 137 I HN 0.617 nan 8.210 nan 0.000 0.541 138 A N 5.282 128.059 122.820 -0.071 0.000 3.893 138 A HA 0.736 5.056 4.320 -0.000 0.000 0.178 138 A C 0.539 178.063 177.584 -0.101 0.000 1.767 138 A CA 0.153 52.124 52.037 -0.109 0.000 1.675 138 A CB 0.479 19.403 19.000 -0.127 0.000 1.358 138 A HN 0.598 nan 8.150 nan 0.000 0.477 139 S N -3.469 112.151 115.700 -0.134 0.000 2.611 139 S HA 0.303 4.773 4.470 -0.000 0.000 0.270 139 S C 0.693 175.117 174.600 -0.293 0.000 1.131 139 S CA 0.223 58.329 58.200 -0.156 0.000 0.826 139 S CB 0.583 63.784 63.200 0.001 0.000 1.095 139 S HN 1.907 nan 8.310 nan 0.000 0.461 140 V N 0.983 120.577 119.914 -0.533 0.000 2.363 140 V HA -0.186 3.934 4.120 -0.000 0.000 0.254 140 V C 1.843 177.596 176.094 -0.569 0.000 1.074 140 V CA 2.248 64.087 62.300 -0.768 0.000 1.069 140 V CB -1.501 29.344 31.823 -1.631 0.000 0.659 140 V HN 0.923 nan 8.190 nan 0.000 0.455 141 H N 0.965 119.880 119.070 -0.258 0.000 2.553 141 H HA 0.248 4.804 4.556 -0.000 0.000 0.269 141 H C 2.054 177.385 175.328 0.005 0.000 1.011 141 H CA 0.866 56.912 56.048 -0.004 0.000 1.150 141 H CB -0.061 29.825 29.762 0.206 0.000 1.339 141 H HN 0.643 nan 8.280 nan 0.000 0.604 142 G N -0.450 108.257 108.800 -0.155 0.000 3.126 142 G HA2 0.157 4.117 3.960 -0.000 0.000 0.224 142 G HA3 0.157 4.117 3.960 -0.000 0.000 0.224 142 G C 1.274 175.638 174.900 -0.893 0.000 1.142 142 G CA -0.136 44.708 45.100 -0.427 0.000 0.759 142 G HN 0.275 nan 8.290 nan 0.000 0.550 143 L N -0.321 120.589 121.223 -0.521 0.000 2.766 143 L HA 0.326 4.666 4.340 -0.000 0.000 0.241 143 L C 0.428 177.317 176.870 0.032 0.000 1.080 143 L CA 0.004 54.655 54.840 -0.315 0.000 0.909 143 L CB 0.718 42.672 42.059 -0.175 0.000 1.277 143 L HN 0.094 nan 8.230 nan 0.000 0.510 144 V N -3.562 116.466 119.914 0.191 0.000 3.181 144 V HA 0.943 5.063 4.120 -0.000 0.000 0.308 144 V C -0.294 176.057 176.094 0.428 0.000 1.214 144 V CA -0.508 61.971 62.300 0.298 0.000 1.053 144 V CB 1.220 33.192 31.823 0.248 0.000 1.069 144 V HN -0.023 nan 8.190 nan 0.000 0.441 145 G N -0.026 108.980 108.800 0.342 0.000 2.509 145 G HA2 0.749 4.709 3.960 -0.000 0.000 0.328 145 G HA3 0.749 4.709 3.960 -0.000 0.000 0.328 145 G C -0.795 174.325 174.900 0.366 0.000 1.194 145 G CA -0.595 44.693 45.100 0.312 0.000 0.967 145 G HN 1.055 nan 8.290 nan 0.000 0.488 146 S N -1.319 114.531 115.700 0.250 0.000 2.627 146 S HA 0.669 5.139 4.470 -0.000 0.000 0.283 146 S C 0.135 174.807 174.600 0.119 0.000 1.127 146 S CA -0.615 57.710 58.200 0.209 0.000 0.863 146 S CB 1.682 65.041 63.200 0.265 0.000 1.121 146 S HN 1.064 nan 8.310 nan 0.000 0.479 147 T N -0.764 113.860 114.554 0.116 0.000 2.926 147 T HA 0.481 4.830 4.350 -0.000 0.000 0.307 147 T C 1.339 176.103 174.700 0.106 0.000 1.059 147 T CA 0.364 62.524 62.100 0.101 0.000 1.122 147 T CB 0.288 69.209 68.868 0.088 0.000 0.972 147 T HN 1.642 nan 8.240 nan 0.000 0.545 148 G N 1.910 110.789 108.800 0.131 0.000 2.179 148 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.260 148 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.260 148 G C 0.306 175.365 174.900 0.265 0.000 0.977 148 G CA 0.359 45.563 45.100 0.175 0.000 0.641 148 G HN 0.823 nan 8.290 nan 0.000 0.533 149 K N 0.210 120.729 120.400 0.197 0.000 3.045 149 K HA 0.639 4.959 4.320 -0.000 0.000 0.211 149 K C 1.931 178.629 176.600 0.163 0.000 1.141 149 K CA 0.239 56.644 56.287 0.197 0.000 1.036 149 K CB 0.721 33.216 32.500 -0.009 0.000 0.851 149 K HN 0.331 nan 8.250 nan 0.000 0.462 150 A N 1.509 124.395 122.820 0.111 0.000 1.849 150 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 150 A C 2.337 179.931 177.584 0.016 0.000 1.202 150 A CA 2.429 54.470 52.037 0.007 0.000 0.629 150 A CB -0.627 18.284 19.000 -0.149 0.000 0.834 150 A HN 0.446 nan 8.150 nan 0.000 0.447 151 A N -2.090 120.583 122.820 -0.245 0.000 1.877 151 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 151 A C 2.206 179.666 177.584 -0.207 0.000 1.186 151 A CA 1.793 53.571 52.037 -0.431 0.000 0.620 151 A CB -0.884 17.866 19.000 -0.417 0.000 0.822 151 A HN 0.733 nan 8.150 nan 0.000 0.443 152 Y N 0.502 120.753 120.300 -0.082 0.000 2.114 152 Y HA -0.197 4.353 4.550 -0.000 0.000 0.284 152 Y C 2.476 178.365 175.900 -0.019 0.000 1.143 152 Y CA 2.094 60.176 58.100 -0.030 0.000 1.135 152 Y CB -0.251 38.227 38.460 0.030 0.000 0.980 152 Y HN 0.080 nan 8.280 nan 0.000 0.499 153 V N 0.282 120.298 119.914 0.170 0.000 2.287 153 V HA -0.374 3.746 4.120 -0.000 0.000 0.248 153 V C 2.614 178.743 176.094 0.058 0.000 1.053 153 V CA 1.854 64.247 62.300 0.156 0.000 1.027 153 V CB -1.642 30.264 31.823 0.138 0.000 0.646 153 V HN 0.569 nan 8.190 nan 0.000 0.447 154 A N 0.069 122.868 122.820 -0.036 0.000 1.877 154 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 154 A C 2.460 179.988 177.584 -0.093 0.000 1.186 154 A CA 2.331 54.333 52.037 -0.057 0.000 0.620 154 A CB -0.954 18.028 19.000 -0.030 0.000 0.822 154 A HN 0.588 nan 8.150 nan 0.000 0.443 155 A N -0.424 122.270 122.820 -0.210 0.000 1.883 155 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 155 A C 2.101 179.579 177.584 -0.176 0.000 1.186 155 A CA 1.927 53.830 52.037 -0.224 0.000 0.624 155 A CB -0.375 18.448 19.000 -0.295 0.000 0.822 155 A HN 0.379 nan 8.150 nan 0.000 0.444 156 K N -0.612 119.663 120.400 -0.208 0.000 2.155 156 K HA -0.071 4.249 4.320 -0.000 0.000 0.203 156 K C 1.818 178.367 176.600 -0.084 0.000 1.052 156 K CA 1.199 57.375 56.287 -0.184 0.000 0.948 156 K CB -0.639 31.705 32.500 -0.261 0.000 0.728 156 K HN 0.723 nan 8.250 nan 0.000 0.448 157 H N -0.084 118.929 119.070 -0.096 0.000 2.352 157 H HA -0.093 4.463 4.556 -0.000 0.000 0.299 157 H C 2.111 177.398 175.328 -0.068 0.000 1.097 157 H CA 1.454 57.467 56.048 -0.059 0.000 1.311 157 H CB 0.026 29.771 29.762 -0.028 0.000 1.377 157 H HN 0.332 nan 8.280 nan 0.000 0.504 158 G N 0.432 109.251 108.800 0.031 0.000 2.418 158 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.217 158 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.217 158 G C 1.936 176.805 174.900 -0.053 0.000 1.158 158 G CA 0.984 46.070 45.100 -0.024 0.000 0.771 158 G HN 0.227 nan 8.290 nan 0.000 0.545 159 V N 0.453 120.323 119.914 -0.073 0.000 2.295 159 V HA -0.185 3.935 4.120 -0.000 0.000 0.246 159 V C 3.043 179.090 176.094 -0.079 0.000 1.049 159 V CA 1.532 63.784 62.300 -0.079 0.000 1.024 159 V CB -0.406 31.358 31.823 -0.098 0.000 0.648 159 V HN 0.251 nan 8.190 nan 0.000 0.447 160 V N 0.811 120.668 119.914 -0.095 0.000 2.287 160 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 160 V C 2.586 178.638 176.094 -0.070 0.000 1.053 160 V CA 2.383 64.625 62.300 -0.098 0.000 1.027 160 V CB -1.373 30.364 31.823 -0.144 0.000 0.646 160 V HN 0.626 nan 8.190 nan 0.000 0.447 161 G N -0.463 108.305 108.800 -0.052 0.000 2.404 161 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.215 161 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.215 161 G C 1.581 176.453 174.900 -0.046 0.000 1.174 161 G CA 0.997 46.074 45.100 -0.039 0.000 0.780 161 G HN 0.454 nan 8.290 nan 0.000 0.537 162 L N 1.093 122.285 121.223 -0.051 0.000 2.079 162 L HA -0.059 4.281 4.340 -0.000 0.000 0.210 162 L C 2.825 179.667 176.870 -0.045 0.000 1.081 162 L CA 2.623 57.434 54.840 -0.047 0.000 0.752 162 L CB -0.931 41.105 42.059 -0.040 0.000 0.896 162 L HN 0.183 nan 8.230 nan 0.000 0.433 163 T N -0.356 114.164 114.554 -0.056 0.000 2.720 163 T HA -0.212 4.138 4.350 -0.000 0.000 0.268 163 T C 1.839 176.498 174.700 -0.068 0.000 1.037 163 T CA 1.850 63.909 62.100 -0.069 0.000 1.144 163 T CB -0.175 68.643 68.868 -0.084 0.000 0.864 163 T HN 0.392 nan 8.240 nan 0.000 0.444 164 K N 0.529 120.894 120.400 -0.059 0.000 2.020 164 K HA -0.096 4.224 4.320 -0.000 0.000 0.212 164 K C 2.332 178.904 176.600 -0.046 0.000 1.050 164 K CA 1.263 57.520 56.287 -0.050 0.000 0.929 164 K CB -0.647 31.830 32.500 -0.038 0.000 0.714 164 K HN 0.140 nan 8.250 nan 0.000 0.443 165 V N 1.132 121.021 119.914 -0.042 0.000 2.255 165 V HA -0.258 3.862 4.120 -0.000 0.000 0.247 165 V C 2.320 178.391 176.094 -0.039 0.000 1.051 165 V CA 1.767 64.044 62.300 -0.037 0.000 1.018 165 V CB -0.472 31.329 31.823 -0.036 0.000 0.641 165 V HN 0.117 nan 8.190 nan 0.000 0.445 166 V N 0.847 120.736 119.914 -0.041 0.000 2.343 166 V HA -0.175 3.945 4.120 -0.000 0.000 0.247 166 V C 2.678 178.732 176.094 -0.067 0.000 1.051 166 V CA 2.121 64.392 62.300 -0.049 0.000 1.036 166 V CB -1.560 30.234 31.823 -0.047 0.000 0.654 166 V HN 0.618 nan 8.190 nan 0.000 0.451 167 G N 0.080 108.834 108.800 -0.076 0.000 2.476 167 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.218 167 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.218 167 G C 1.589 176.447 174.900 -0.069 0.000 1.164 167 G CA 1.320 46.368 45.100 -0.086 0.000 0.768 167 G HN 0.475 nan 8.290 nan 0.000 0.560 168 L N -0.120 121.071 121.223 -0.053 0.000 2.056 168 L HA -0.012 4.328 4.340 -0.000 0.000 0.207 168 L C 2.881 179.726 176.870 -0.041 0.000 1.078 168 L CA 1.189 56.003 54.840 -0.042 0.000 0.749 168 L CB -0.410 41.629 42.059 -0.034 0.000 0.901 168 L HN 0.277 nan 8.230 nan 0.000 0.433 169 E N -0.449 119.726 120.200 -0.041 0.000 2.150 169 E HA -0.163 4.186 4.350 -0.000 0.000 0.193 169 E C 1.762 178.336 176.600 -0.044 0.000 0.985 169 E CA 1.676 58.054 56.400 -0.037 0.000 0.814 169 E CB 0.011 29.692 29.700 -0.032 0.000 0.752 169 E HN 0.559 nan 8.360 nan 0.000 0.466 170 T N -2.387 112.132 114.554 -0.058 0.000 3.086 170 T HA 0.367 4.717 4.350 -0.000 0.000 0.250 170 T C 1.710 176.367 174.700 -0.072 0.000 1.074 170 T CA 0.297 62.355 62.100 -0.070 0.000 0.988 170 T CB 0.584 69.396 68.868 -0.094 0.000 0.988 170 T HN 0.084 nan 8.240 nan 0.000 0.530 171 A N 2.536 125.320 122.820 -0.060 0.000 1.969 171 A HA -0.011 4.309 4.320 -0.000 0.000 0.218 171 A C 2.461 180.015 177.584 -0.049 0.000 1.169 171 A CA 1.691 53.694 52.037 -0.057 0.000 0.635 171 A CB -1.190 17.783 19.000 -0.044 0.000 0.810 171 A HN 0.664 nan 8.150 nan 0.000 0.445 172 T N -1.616 112.914 114.554 -0.040 0.000 3.219 172 T HA 0.290 4.640 4.350 -0.000 0.000 0.249 172 T C 0.653 175.333 174.700 -0.034 0.000 1.099 172 T CA 0.501 62.582 62.100 -0.032 0.000 0.988 172 T CB -0.688 68.167 68.868 -0.023 0.000 0.999 172 T HN 0.574 nan 8.240 nan 0.000 0.550 173 S N 0.417 116.088 115.700 -0.049 0.000 2.806 173 S HA 0.508 4.978 4.470 -0.000 0.000 0.315 173 S C 0.313 174.870 174.600 -0.072 0.000 1.127 173 S CA -1.027 57.143 58.200 -0.049 0.000 0.918 173 S CB 1.003 64.170 63.200 -0.055 0.000 1.240 173 S HN 0.046 nan 8.310 nan 0.000 0.552 174 N N 0.059 118.715 118.700 -0.073 0.000 2.370 174 N HA 0.208 4.948 4.740 -0.000 0.000 0.198 174 N C -0.545 174.789 175.510 -0.295 0.000 1.156 174 N CA 0.141 53.116 53.050 -0.125 0.000 0.839 174 N CB -0.047 38.428 38.487 -0.020 0.000 0.989 174 N HN 0.392 nan 8.380 nan 0.000 0.468 175 V N 0.705 120.472 119.914 -0.246 0.000 2.472 175 V HA 0.456 4.576 4.120 -0.000 0.000 0.290 175 V C 0.598 176.530 176.094 -0.269 0.000 1.037 175 V CA -0.669 61.450 62.300 -0.302 0.000 0.908 175 V CB 1.525 33.237 31.823 -0.185 0.000 0.985 175 V HN 0.203 nan 8.190 nan 0.000 0.454 176 T N 0.698 115.062 114.554 -0.317 0.000 2.916 176 T HA 0.668 5.018 4.350 -0.000 0.000 0.292 176 T C -0.859 173.707 174.700 -0.224 0.000 1.064 176 T CA -0.786 61.165 62.100 -0.247 0.000 1.011 176 T CB 1.847 70.559 68.868 -0.261 0.000 1.152 176 T HN 0.838 nan 8.240 nan 0.000 0.510 177 C N 2.752 121.939 119.300 -0.188 0.000 2.516 177 C HA 0.780 5.240 4.460 -0.000 0.000 0.338 177 C C -1.384 173.501 174.990 -0.175 0.000 1.132 177 C CA -0.391 58.529 59.018 -0.165 0.000 1.310 177 C CB -0.155 27.510 27.740 -0.125 0.000 1.898 177 C HN 0.966 nan 8.230 nan 0.000 0.452 178 N N 2.580 121.166 118.700 -0.190 0.000 2.455 178 N HA 0.783 5.523 4.740 -0.000 0.000 0.278 178 N C -1.099 174.307 175.510 -0.174 0.000 1.291 178 N CA -0.376 52.539 53.050 -0.224 0.000 0.780 178 N CB 2.267 40.545 38.487 -0.349 0.000 1.520 178 N HN 0.894 nan 8.380 nan 0.000 0.486 179 A N 0.764 123.485 122.820 -0.166 0.000 2.350 179 A HA 0.747 5.067 4.320 -0.000 0.000 0.324 179 A C -0.438 177.096 177.584 -0.083 0.000 1.118 179 A CA -0.581 51.390 52.037 -0.111 0.000 0.783 179 A CB 0.652 19.595 19.000 -0.095 0.000 1.236 179 A HN 0.579 nan 8.150 nan 0.000 0.457 180 I N 0.669 121.214 120.570 -0.042 0.000 2.412 180 I HA 0.291 4.461 4.170 -0.000 0.000 0.296 180 I C -0.718 175.390 176.117 -0.015 0.000 0.987 180 I CA -0.426 60.883 61.300 0.015 0.000 1.180 180 I CB 1.780 39.802 38.000 0.037 0.000 1.340 180 I HN 0.540 nan 8.210 nan 0.000 0.455 181 C N 7.005 126.295 119.300 -0.016 0.000 2.439 181 C HA 0.360 4.820 4.460 -0.000 0.000 0.298 181 C C -2.252 172.669 174.990 -0.114 0.000 1.094 181 C CA -1.549 57.416 59.018 -0.089 0.000 1.609 181 C CB -0.458 27.211 27.740 -0.119 0.000 1.723 181 C HN 0.441 nan 8.230 nan 0.000 0.423 182 P HA 0.309 nan 4.420 nan 0.000 0.277 182 P C 0.481 177.648 177.300 -0.222 0.000 1.240 182 P CA 0.568 63.622 63.100 -0.077 0.000 0.798 182 P CB 0.953 32.662 31.700 0.015 0.000 0.979 183 G N 0.450 109.142 108.800 -0.181 0.000 2.546 183 G HA2 0.142 4.102 3.960 -0.000 0.000 0.239 183 G HA3 0.142 4.102 3.960 -0.000 0.000 0.239 183 G C -0.942 173.971 174.900 0.022 0.000 1.476 183 G CA -0.942 43.978 45.100 -0.299 0.000 1.064 183 G HN 0.440 nan 8.290 nan 0.000 0.561 184 W N -0.283 121.206 121.300 0.315 0.000 2.417 184 W HA 0.391 5.051 4.660 -0.000 0.000 0.332 184 W C -0.148 176.639 176.519 0.447 0.000 1.413 184 W CA -0.681 56.907 57.345 0.404 0.000 1.299 184 W CB 0.379 30.123 29.460 0.475 0.000 1.304 184 W HN 0.015 nan 8.180 nan 0.000 0.565 185 V N 5.736 126.002 119.914 0.587 0.000 2.513 185 V HA 0.209 4.329 4.120 -0.000 0.000 0.299 185 V C -0.222 175.891 176.094 0.031 0.000 1.035 185 V CA -1.228 61.270 62.300 0.330 0.000 0.889 185 V CB 1.525 33.454 31.823 0.176 0.000 0.988 185 V HN 0.241 nan 8.190 nan 0.000 0.440 186 L N 5.821 126.775 121.223 -0.448 0.000 2.407 186 L HA 0.584 4.924 4.340 -0.000 0.000 0.282 186 L C 0.308 176.972 176.870 -0.343 0.000 1.110 186 L CA 0.845 55.157 54.840 -0.879 0.000 0.863 186 L CB 0.037 41.255 42.059 -1.402 0.000 1.207 186 L HN 1.020 nan 8.230 nan 0.000 0.454 187 T N 2.327 116.758 114.554 -0.205 0.000 2.923 187 T HA 0.491 4.841 4.350 -0.000 0.000 0.311 187 T C -2.159 172.503 174.700 -0.062 0.000 1.183 187 T CA -1.485 60.562 62.100 -0.090 0.000 1.020 187 T CB 1.711 70.569 68.868 -0.018 0.000 1.165 187 T HN 0.209 nan 8.240 nan 0.000 0.482 188 P HA -0.170 nan 4.420 nan 0.000 0.222 188 P C 1.489 178.787 177.300 -0.003 0.000 1.155 188 P CA 1.001 64.089 63.100 -0.021 0.000 0.890 188 P CB 0.049 31.748 31.700 -0.002 0.000 0.790 189 L N -2.084 119.152 121.223 0.021 0.000 2.478 189 L HA -0.033 4.307 4.340 -0.000 0.000 0.223 189 L C 2.022 178.929 176.870 0.062 0.000 1.140 189 L CA 0.840 55.709 54.840 0.047 0.000 0.842 189 L CB -0.121 41.981 42.059 0.071 0.000 0.953 189 L HN -0.179 nan 8.230 nan 0.000 0.452 190 V N -1.295 118.649 119.914 0.049 0.000 2.436 190 V HA -0.105 4.015 4.120 -0.000 0.000 0.240 190 V C 2.250 178.317 176.094 -0.046 0.000 1.040 190 V CA 0.896 63.223 62.300 0.045 0.000 1.052 190 V CB 0.078 31.954 31.823 0.090 0.000 0.707 190 V HN 0.383 nan 8.190 nan 0.000 0.469 191 Q N 0.446 120.202 119.800 -0.074 0.000 2.297 191 Q HA -0.216 4.124 4.340 -0.000 0.000 0.208 191 Q C 2.170 178.138 176.000 -0.054 0.000 0.981 191 Q CA 1.384 57.140 55.803 -0.079 0.000 0.876 191 Q CB -0.315 28.370 28.738 -0.088 0.000 0.921 191 Q HN 0.438 nan 8.270 nan 0.000 0.446 192 K N 0.580 120.960 120.400 -0.034 0.000 2.001 192 K HA -0.236 4.084 4.320 -0.000 0.000 0.223 192 K C 1.880 178.456 176.600 -0.040 0.000 1.055 192 K CA 2.158 58.430 56.287 -0.025 0.000 0.965 192 K CB -0.266 32.231 32.500 -0.005 0.000 0.730 192 K HN 0.424 nan 8.250 nan 0.000 0.449 193 Q N 0.302 120.076 119.800 -0.044 0.000 2.077 193 Q HA -0.171 4.169 4.340 -0.000 0.000 0.206 193 Q C 1.595 177.537 176.000 -0.097 0.000 0.989 193 Q CA 1.161 56.925 55.803 -0.065 0.000 0.853 193 Q CB -0.609 28.089 28.738 -0.067 0.000 0.907 193 Q HN 0.289 nan 8.270 nan 0.000 0.418 208 Q N 1.329 120.952 119.800 -0.295 0.000 2.181 208 Q HA -0.223 4.117 4.340 -0.000 0.000 0.205 208 Q C 0.627 176.509 176.000 -0.196 0.000 0.980 208 Q CA 1.729 57.459 55.803 -0.121 0.000 0.862 208 Q CB -0.929 27.918 28.738 0.182 0.000 0.905 208 Q HN 0.888 nan 8.270 nan 0.000 0.429 209 H N -0.211 118.810 119.070 -0.082 0.000 3.332 209 H HA 0.278 4.834 4.556 -0.000 0.000 0.235 209 H C -0.350 174.928 175.328 -0.083 0.000 1.633 209 H CA 0.281 56.270 56.048 -0.099 0.000 1.288 209 H CB -0.006 29.718 29.762 -0.064 0.000 1.547 209 H HN 0.379 nan 8.280 nan 0.000 0.622 210 D N -0.069 120.244 120.400 -0.145 0.000 2.548 210 D HA -0.074 4.566 4.640 -0.000 0.000 0.223 210 D C 2.035 178.263 176.300 -0.120 0.000 1.346 210 D CA -0.149 53.783 54.000 -0.114 0.000 1.318 210 D CB 0.221 40.938 40.800 -0.138 0.000 1.669 210 D HN 0.355 nan 8.370 nan 0.000 0.416 211 L N 1.609 122.716 121.223 -0.192 0.000 2.081 211 L HA -0.172 4.168 4.340 -0.000 0.000 0.212 211 L C 1.973 178.670 176.870 -0.288 0.000 1.080 211 L CA 1.357 56.022 54.840 -0.291 0.000 0.754 211 L CB -0.037 41.733 42.059 -0.481 0.000 0.893 211 L HN 0.024 nan 8.230 nan 0.000 0.433 212 L N -0.021 121.035 121.223 -0.278 0.000 2.095 212 L HA -0.002 4.338 4.340 -0.000 0.000 0.204 212 L C 2.846 179.712 176.870 -0.007 0.000 1.080 212 L CA 1.782 56.548 54.840 -0.122 0.000 0.759 212 L CB -1.811 40.089 42.059 -0.265 0.000 0.914 212 L HN 0.378 nan 8.230 nan 0.000 0.439 213 A N 0.314 123.110 122.820 -0.041 0.000 1.865 213 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 213 A C 2.113 179.668 177.584 -0.048 0.000 1.191 213 A CA 1.862 53.880 52.037 -0.032 0.000 0.623 213 A CB -0.590 18.397 19.000 -0.021 0.000 0.826 213 A HN 0.618 nan 8.150 nan 0.000 0.444 214 E N -0.792 119.382 120.200 -0.043 0.000 2.160 214 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 214 E C 1.243 177.728 176.600 -0.192 0.000 0.991 214 E CA 1.413 57.768 56.400 -0.075 0.000 0.810 214 E CB -0.198 29.481 29.700 -0.035 0.000 0.742 214 E HN 0.513 nan 8.360 nan 0.000 0.466 215 K N -0.111 120.129 120.400 -0.267 0.000 2.436 215 K HA 0.134 4.454 4.320 -0.000 0.000 0.198 215 K C 0.461 176.639 176.600 -0.705 0.000 1.174 215 K CA 0.120 55.921 56.287 -0.809 0.000 0.951 215 K CB 0.884 32.494 32.500 -1.485 0.000 1.040 215 K HN 0.066 nan 8.250 nan 0.000 0.536 216 Q N 1.668 121.337 119.800 -0.218 0.000 2.454 216 Q HA 0.199 4.539 4.340 -0.000 0.000 0.255 216 Q C -2.265 173.739 176.000 0.007 0.000 1.034 216 Q CA -1.976 53.832 55.803 0.010 0.000 0.736 216 Q CB 1.698 30.595 28.738 0.264 0.000 1.210 216 Q HN -0.177 nan 8.270 nan 0.000 0.500 217 P HA -0.194 nan 4.420 nan 0.000 0.219 217 P C 1.102 178.401 177.300 -0.002 0.000 1.146 217 P CA 1.322 64.414 63.100 -0.013 0.000 0.808 217 P CB 0.224 31.918 31.700 -0.010 0.000 0.779 218 S N -0.098 115.612 115.700 0.016 0.000 2.469 218 S HA -0.122 4.348 4.470 -0.000 0.000 0.238 218 S C 1.183 175.781 174.600 -0.004 0.000 0.998 218 S CA 0.493 58.701 58.200 0.013 0.000 0.957 218 S CB -1.459 61.761 63.200 0.033 0.000 0.764 218 S HN 0.127 nan 8.310 nan 0.000 0.514 219 L N -0.391 120.822 121.223 -0.018 0.000 3.737 219 L HA -0.212 4.128 4.340 -0.000 0.000 0.418 219 L C 0.127 176.946 176.870 -0.086 0.000 1.216 219 L CA 0.260 55.066 54.840 -0.057 0.000 0.915 219 L CB -2.779 39.257 42.059 -0.038 0.000 1.834 219 L HN 0.630 nan 8.230 nan 0.000 0.943 220 A N -0.791 121.986 122.820 -0.072 0.000 2.520 220 A HA 0.791 5.111 4.320 -0.000 0.000 0.298 220 A C -0.495 177.093 177.584 0.007 0.000 1.051 220 A CA -0.520 51.489 52.037 -0.047 0.000 0.690 220 A CB 0.878 19.909 19.000 0.053 0.000 1.281 220 A HN 0.074 nan 8.150 nan 0.000 0.402 221 F N 1.110 121.156 119.950 0.159 0.000 2.459 221 F HA 0.340 4.867 4.527 -0.000 0.000 0.346 221 F C 0.986 176.903 175.800 0.196 0.000 1.128 221 F CA 0.160 58.273 58.000 0.187 0.000 1.268 221 F CB 0.985 40.065 39.000 0.134 0.000 1.161 221 F HN 0.330 nan 8.300 nan 0.000 0.583 222 V N 1.544 121.719 119.914 0.436 0.000 2.881 222 V HA 0.222 4.342 4.120 -0.000 0.000 0.303 222 V C 0.314 176.537 176.094 0.216 0.000 1.070 222 V CA -0.448 62.074 62.300 0.370 0.000 1.074 222 V CB 1.426 33.429 31.823 0.301 0.000 1.012 222 V HN 0.885 nan 8.190 nan 0.000 0.482 223 T N 1.498 116.021 114.554 -0.052 0.000 2.918 223 T HA 0.455 4.805 4.350 -0.000 0.000 0.286 223 T C -2.078 172.542 174.700 -0.133 0.000 1.026 223 T CA -2.114 59.850 62.100 -0.226 0.000 1.031 223 T CB 1.972 70.538 68.868 -0.504 0.000 1.046 223 T HN 0.415 nan 8.240 nan 0.000 0.479 224 P HA -0.004 nan 4.420 nan 0.000 0.218 224 P C 1.291 178.583 177.300 -0.013 0.000 1.149 224 P CA 0.763 63.854 63.100 -0.015 0.000 0.817 224 P CB 0.203 31.896 31.700 -0.012 0.000 0.785 225 E N -1.035 119.127 120.200 -0.063 0.000 2.051 225 E HA -0.242 4.108 4.350 -0.000 0.000 0.192 225 E C 1.957 178.593 176.600 0.060 0.000 0.991 225 E CA 0.964 57.353 56.400 -0.018 0.000 0.799 225 E CB -0.270 29.415 29.700 -0.025 0.000 0.748 225 E HN 0.278 nan 8.360 nan 0.000 0.449 226 H N 0.460 119.562 119.070 0.053 0.000 2.321 226 H HA -0.200 4.356 4.556 -0.000 0.000 0.295 226 H C 2.308 177.670 175.328 0.057 0.000 1.102 226 H CA 1.508 57.588 56.048 0.054 0.000 1.266 226 H CB -0.659 29.138 29.762 0.059 0.000 1.363 226 H HN 0.235 nan 8.280 nan 0.000 0.492 227 L N -0.360 120.973 121.223 0.182 0.000 2.056 227 L HA -0.061 4.279 4.340 -0.000 0.000 0.207 227 L C 2.883 179.812 176.870 0.097 0.000 1.078 227 L CA 1.195 56.110 54.840 0.125 0.000 0.749 227 L CB -0.815 41.300 42.059 0.093 0.000 0.901 227 L HN 0.316 nan 8.230 nan 0.000 0.433 228 G N -0.481 108.364 108.800 0.076 0.000 2.440 228 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.218 228 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.218 228 G C 1.491 176.437 174.900 0.078 0.000 1.154 228 G CA 0.507 45.643 45.100 0.059 0.000 0.767 228 G HN 0.282 nan 8.290 nan 0.000 0.552 229 E N 0.235 120.496 120.200 0.101 0.000 2.077 229 E HA -0.039 4.311 4.350 -0.000 0.000 0.193 229 E C 2.521 179.214 176.600 0.156 0.000 0.989 229 E CA 0.267 56.737 56.400 0.117 0.000 0.800 229 E CB -0.449 29.323 29.700 0.121 0.000 0.746 229 E HN 0.388 nan 8.360 nan 0.000 0.452 230 L N 0.905 122.222 121.223 0.157 0.000 2.083 230 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 230 L C 2.393 179.394 176.870 0.218 0.000 1.083 230 L CA 0.936 55.900 54.840 0.207 0.000 0.752 230 L CB -0.223 41.944 42.059 0.179 0.000 0.899 230 L HN 0.007 nan 8.230 nan 0.000 0.433 231 V N 0.139 120.132 119.914 0.132 0.000 2.252 231 V HA -0.380 3.740 4.120 -0.000 0.000 0.249 231 V C 2.501 178.649 176.094 0.090 0.000 1.056 231 V CA 1.951 64.301 62.300 0.083 0.000 1.022 231 V CB -0.519 31.333 31.823 0.048 0.000 0.641 231 V HN 0.434 nan 8.190 nan 0.000 0.445 232 L N -1.004 120.281 121.223 0.103 0.000 2.043 232 L HA -0.253 4.087 4.340 -0.000 0.000 0.212 232 L C 2.399 179.334 176.870 0.107 0.000 1.075 232 L CA 2.387 57.282 54.840 0.092 0.000 0.752 232 L CB -0.440 41.672 42.059 0.087 0.000 0.891 232 L HN 0.441 nan 8.230 nan 0.000 0.432 233 F N 0.545 120.529 119.950 0.056 0.000 2.095 233 F HA -0.280 4.247 4.527 -0.000 0.000 0.298 233 F C 2.200 178.028 175.800 0.046 0.000 1.104 233 F CA 1.738 59.780 58.000 0.071 0.000 1.232 233 F CB -0.274 38.794 39.000 0.113 0.000 0.987 233 F HN -0.034 nan 8.300 nan 0.000 0.475 234 L N -0.808 120.423 121.223 0.013 0.000 2.131 234 L HA -0.281 4.059 4.340 -0.000 0.000 0.210 234 L C 2.471 179.232 176.870 -0.182 0.000 1.092 234 L CA 1.039 55.794 54.840 -0.142 0.000 0.759 234 L CB -0.986 41.017 42.059 -0.094 0.000 0.903 234 L HN 0.282 nan 8.230 nan 0.000 0.435 235 C N -0.618 118.635 119.300 -0.079 0.000 2.456 235 C HA -0.013 4.447 4.460 -0.000 0.000 0.279 235 C C 1.975 177.016 174.990 0.085 0.000 1.427 235 C CA 0.149 59.184 59.018 0.030 0.000 1.778 235 C CB -1.053 26.754 27.740 0.112 0.000 1.842 235 C HN 0.591 nan 8.230 nan 0.000 0.531 236 S N 0.672 116.322 115.700 -0.084 0.000 2.655 236 S HA 0.220 4.690 4.470 -0.000 0.000 0.265 236 S C 0.886 175.427 174.600 -0.098 0.000 1.240 236 S CA 0.086 58.236 58.200 -0.083 0.000 0.986 236 S CB 0.824 63.914 63.200 -0.184 0.000 0.985 236 S HN 0.380 nan 8.310 nan 0.000 0.562 237 E N 1.393 121.567 120.200 -0.042 0.000 2.097 237 E HA -0.182 4.168 4.350 -0.000 0.000 0.196 237 E C 1.888 178.431 176.600 -0.095 0.000 1.000 237 E CA 2.073 58.456 56.400 -0.027 0.000 0.804 237 E CB -0.993 28.708 29.700 0.001 0.000 0.740 237 E HN 0.821 nan 8.360 nan 0.000 0.454 238 A N -0.236 122.480 122.820 -0.173 0.000 2.172 238 A HA 0.067 4.387 4.320 -0.000 0.000 0.216 238 A C 2.130 179.527 177.584 -0.312 0.000 1.154 238 A CA 1.229 53.154 52.037 -0.186 0.000 0.701 238 A CB -0.762 18.169 19.000 -0.115 0.000 0.789 238 A HN 0.369 nan 8.150 nan 0.000 0.465 239 G N -0.436 108.097 108.800 -0.446 0.000 3.088 239 G HA2 0.148 4.108 3.960 -0.000 0.000 0.217 239 G HA3 0.148 4.108 3.960 -0.000 0.000 0.217 239 G C 1.486 176.270 174.900 -0.193 0.000 1.159 239 G CA 0.897 45.796 45.100 -0.335 0.000 0.760 239 G HN 0.696 nan 8.290 nan 0.000 0.550 240 S N 0.049 115.663 115.700 -0.143 0.000 2.419 240 S HA -0.094 4.376 4.470 -0.000 0.000 0.235 240 S C 1.633 176.177 174.600 -0.093 0.000 1.019 240 S CA 0.958 59.091 58.200 -0.112 0.000 0.982 240 S CB 0.005 63.170 63.200 -0.059 0.000 0.789 240 S HN 0.241 nan 8.310 nan 0.000 0.490 241 Q N 0.721 120.488 119.800 -0.054 0.000 2.157 241 Q HA 0.441 4.781 4.340 -0.000 0.000 0.229 241 Q C -0.817 175.173 176.000 -0.017 0.000 0.827 241 Q CA -0.060 55.726 55.803 -0.028 0.000 1.055 241 Q CB 1.051 29.792 28.738 0.006 0.000 1.157 241 Q HN 0.417 nan 8.270 nan 0.000 0.482 242 V N 1.928 121.805 119.914 -0.063 0.000 2.383 242 V HA 0.479 4.599 4.120 -0.000 0.000 0.275 242 V C 0.034 176.024 176.094 -0.174 0.000 1.036 242 V CA -0.329 61.913 62.300 -0.096 0.000 0.889 242 V CB 1.196 32.880 31.823 -0.232 0.000 0.985 242 V HN 0.144 nan 8.190 nan 0.000 0.459 243 R N 3.160 123.576 120.500 -0.141 0.000 2.515 243 R HA 0.510 4.850 4.340 -0.000 0.000 0.278 243 R C 0.588 176.819 176.300 -0.114 0.000 1.107 243 R CA -0.325 55.693 56.100 -0.137 0.000 0.945 243 R CB 1.865 32.107 30.300 -0.096 0.000 1.219 243 R HN 0.952 nan 8.270 nan 0.000 0.434 244 G N 1.043 109.764 108.800 -0.132 0.000 2.179 244 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.257 244 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.257 244 G C 0.063 174.906 174.900 -0.096 0.000 1.010 244 G CA 0.442 45.481 45.100 -0.101 0.000 0.736 244 G HN 0.816 nan 8.290 nan 0.000 0.513 245 A N -0.728 121.997 122.820 -0.159 0.000 2.256 245 A HA 1.034 5.354 4.320 -0.000 0.000 0.318 245 A C 0.443 177.938 177.584 -0.147 0.000 1.103 245 A CA 0.319 52.281 52.037 -0.126 0.000 0.860 245 A CB 1.597 20.458 19.000 -0.231 0.000 1.182 245 A HN 2.103 nan 8.150 nan 0.000 0.501 246 A N 0.437 123.265 122.820 0.014 0.000 2.651 246 A HA 0.546 4.866 4.320 -0.000 0.000 0.290 246 A C -1.714 176.008 177.584 0.230 0.000 1.185 246 A CA -0.236 51.818 52.037 0.028 0.000 0.746 246 A CB 0.225 19.217 19.000 -0.014 0.000 1.213 246 A HN 0.644 nan 8.150 nan 0.000 0.429 247 W N 3.387 124.654 121.300 -0.054 0.000 2.391 247 W HA 0.408 5.068 4.660 -0.000 0.000 0.311 247 W C -0.098 176.382 176.519 -0.065 0.000 1.087 247 W CA -1.309 56.005 57.345 -0.051 0.000 1.209 247 W CB 1.257 30.698 29.460 -0.031 0.000 1.273 247 W HN 0.741 nan 8.180 nan 0.000 0.482 248 N N 1.921 120.680 118.700 0.098 0.000 2.455 248 N HA 0.401 5.141 4.740 -0.000 0.000 0.280 248 N C -1.242 174.266 175.510 -0.004 0.000 1.055 248 N CA -0.437 52.616 53.050 0.005 0.000 0.961 248 N CB 1.863 40.319 38.487 -0.051 0.000 1.121 248 N HN 0.083 nan 8.380 nan 0.000 0.476 249 V N 2.049 121.963 119.914 0.000 0.000 2.325 249 V HA 0.244 4.363 4.120 -0.000 0.000 0.280 249 V C -0.365 175.745 176.094 0.026 0.000 1.016 249 V CA -0.547 61.764 62.300 0.018 0.000 0.818 249 V CB 0.608 32.466 31.823 0.058 0.000 1.019 249 V HN 0.945 nan 8.190 nan 0.000 0.434 250 D N 2.365 122.787 120.400 0.035 0.000 2.557 250 D HA 0.141 4.781 4.640 -0.000 0.000 0.317 250 D C 1.172 177.556 176.300 0.139 0.000 1.403 250 D CA 0.487 54.525 54.000 0.063 0.000 0.886 250 D CB 0.116 40.906 40.800 -0.017 0.000 1.363 250 D HN 0.826 nan 8.370 nan 0.000 0.458 251 G N 0.248 109.109 108.800 0.101 0.000 2.166 251 G HA2 0.007 3.967 3.960 -0.000 0.000 0.260 251 G HA3 0.007 3.967 3.960 -0.000 0.000 0.260 251 G C 1.278 176.228 174.900 0.083 0.000 0.986 251 G CA 0.913 46.072 45.100 0.098 0.000 0.683 251 G HN 1.530 nan 8.290 nan 0.000 0.527 252 G N -2.107 106.742 108.800 0.082 0.000 2.179 252 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.220 252 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.220 252 G C 1.182 176.154 174.900 0.120 0.000 0.990 252 G CA 0.890 46.031 45.100 0.068 0.000 0.646 252 G HN 1.149 nan 8.290 nan 0.000 0.517 253 W N 1.013 122.278 121.300 -0.058 0.000 2.338 253 W HA 0.049 4.709 4.660 -0.000 0.000 0.304 253 W C 1.846 178.322 176.519 -0.071 0.000 1.212 253 W CA 1.931 59.227 57.345 -0.081 0.000 1.264 253 W CB -0.436 28.932 29.460 -0.154 0.000 1.142 253 W HN 0.314 nan 8.180 nan 0.000 0.512 254 L N 0.394 121.755 121.223 0.230 0.000 2.567 254 L HA 0.091 4.431 4.340 -0.000 0.000 0.225 254 L C 2.540 179.456 176.870 0.077 0.000 1.119 254 L CA 0.550 55.473 54.840 0.139 0.000 0.871 254 L CB -0.966 41.114 42.059 0.037 0.000 1.036 254 L HN -0.153 nan 8.230 nan 0.000 0.459 255 A N 0.273 123.130 122.820 0.061 0.000 2.015 255 A HA -0.100 4.220 4.320 -0.000 0.000 0.219 255 A C 1.214 178.813 177.584 0.025 0.000 1.163 255 A CA 0.761 52.815 52.037 0.028 0.000 0.646 255 A CB -0.221 18.788 19.000 0.016 0.000 0.806 255 A HN 0.555 nan 8.150 nan 0.000 0.448 256 Q N 0.000 119.820 119.800 0.034 0.000 2.315 256 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 256 Q CA 0.000 55.813 55.803 0.017 0.000 1.022 256 Q CB 0.000 28.734 28.738 -0.006 0.000 1.108 256 Q HN 0.000 nan 8.270 nan 0.000 0.481