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 3gpt_1_O DATA FIRST_RESID 4 DATA SEQUENCE MTDRYSISLT SFSPSGTKGQ IDYALTAVKQ GVTSLGIKAT NGVVIATEKK DATA SEQUENCE SSSPLAMSET LSKVSLLTPD IGAVYSGMGP DYRVLVDKSR KVAHTSYKRY DATA SEQUENCE GEYPPTKLLV SEVAKIMQEA TQSGGVRPFG VSLLIAGHDE FNGFLYQVDP DATA SEQUENCE SGSYFPWKAT AIGKGSVAAK TFLEKRWNDE LELEDAIHIA LLTLKESXVE DATA SEQUENCE GEFNGDIELA IIGDGPRFRK LTSQEINDRL EAL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.313 176.300 0.022 0.000 1.140 4 M CA 0.000 55.312 55.300 0.020 0.000 0.988 4 M CB 0.000 32.609 32.600 0.016 0.000 1.302 5 T N 2.863 117.432 114.554 0.024 0.000 0.593 5 T HA -0.133 4.217 4.350 -0.000 0.000 0.768 5 T C -0.840 173.885 174.700 0.043 0.000 0.991 5 T CA 1.088 63.203 62.100 0.025 0.000 4.047 5 T CB -0.976 67.900 68.868 0.014 0.000 2.286 5 T HN 0.710 nan 8.240 nan 0.000 0.395 6 D N 2.638 123.072 120.400 0.058 0.000 2.479 6 D HA -0.011 4.629 4.640 -0.000 0.000 0.257 6 D C 1.208 177.560 176.300 0.086 0.000 1.230 6 D CA 0.212 54.275 54.000 0.104 0.000 0.912 6 D CB 0.447 41.300 40.800 0.087 0.000 1.130 6 D HN 0.504 nan 8.370 nan 0.000 0.515 7 R N 3.379 123.923 120.500 0.073 0.000 2.427 7 R HA 0.031 4.371 4.340 -0.000 0.000 0.262 7 R C -0.044 176.188 176.300 -0.113 0.000 0.943 7 R CA -0.223 55.851 56.100 -0.044 0.000 1.081 7 R CB 0.297 30.529 30.300 -0.114 0.000 1.166 7 R HN 0.457 nan 8.270 nan 0.000 0.534 8 Y N 1.956 122.252 120.300 -0.007 0.000 2.736 8 Y HA 0.084 4.634 4.550 -0.000 0.000 0.339 8 Y C 0.484 176.379 175.900 -0.009 0.000 1.301 8 Y CA -0.536 57.559 58.100 -0.008 0.000 1.676 8 Y CB 0.276 38.728 38.460 -0.012 0.000 1.725 8 Y HN -0.024 nan 8.280 nan 0.000 0.466 9 S N 1.296 117.039 115.700 0.073 0.000 2.541 9 S HA 0.777 5.247 4.470 -0.000 0.000 0.283 9 S C 0.121 174.746 174.600 0.043 0.000 1.196 9 S CA -0.354 57.876 58.200 0.051 0.000 1.062 9 S CB 2.031 65.245 63.200 0.023 0.000 1.009 9 S HN 0.402 nan 8.310 nan 0.000 0.502 10 I N -0.110 120.279 120.570 -0.301 0.000 1.220 10 I HA 0.009 4.179 4.170 -0.000 0.000 0.308 10 I C -0.560 175.191 176.117 -0.611 0.000 1.435 10 I CA 0.023 60.998 61.300 -0.540 0.000 2.982 10 I CB -1.256 36.222 38.000 -0.870 0.000 1.853 10 I HN 0.716 nan 8.210 nan 0.000 0.571 11 S N 1.006 116.727 115.700 0.035 0.000 2.533 11 S HA 0.713 5.183 4.470 -0.000 0.000 0.271 11 S C 0.106 174.717 174.600 0.019 0.000 1.143 11 S CA -0.513 57.697 58.200 0.017 0.000 0.891 11 S CB 2.506 65.706 63.200 0.000 0.000 1.105 11 S HN 0.374 nan 8.310 nan 0.000 0.468 12 L N 1.003 122.225 121.223 -0.001 0.000 2.590 12 L HA 0.183 4.523 4.340 -0.000 0.000 0.227 12 L C 1.042 177.891 176.870 -0.034 0.000 1.099 12 L CA 0.470 55.309 54.840 -0.003 0.000 0.872 12 L CB 0.143 42.191 42.059 -0.018 0.000 1.088 12 L HN 0.583 nan 8.230 nan 0.000 0.479 13 T N -1.369 113.145 114.554 -0.066 0.000 2.292 13 T HA 0.380 4.730 4.350 -0.000 0.000 0.205 13 T C 0.548 175.156 174.700 -0.153 0.000 0.863 13 T CA 0.513 62.540 62.100 -0.121 0.000 1.243 13 T CB 0.686 69.467 68.868 -0.145 0.000 3.036 13 T HN 0.410 nan 8.240 nan 0.000 0.446 14 S N 0.145 116.043 115.700 0.331 0.000 3.245 14 S HA -0.196 4.274 4.470 -0.000 0.000 0.631 14 S C -0.794 173.916 174.600 0.184 0.000 2.821 14 S CA 0.147 58.465 58.200 0.197 0.000 3.266 14 S CB -1.614 61.726 63.200 0.233 0.000 0.314 14 S HN 0.546 nan 8.310 nan 0.000 1.621 15 F N 1.280 121.225 119.950 -0.009 0.000 2.596 15 F HA 0.641 5.168 4.527 -0.000 0.000 0.311 15 F C 0.493 176.290 175.800 -0.006 0.000 1.116 15 F CA 0.064 58.058 58.000 -0.010 0.000 0.957 15 F CB 2.385 41.383 39.000 -0.004 0.000 1.250 15 F HN 0.964 nan 8.300 nan 0.000 0.444 16 S N 1.548 117.347 115.700 0.165 0.000 2.687 16 S HA 0.511 4.981 4.470 -0.000 0.000 0.283 16 S C -2.203 172.462 174.600 0.109 0.000 1.170 16 S CA -1.362 56.899 58.200 0.103 0.000 1.008 16 S CB 1.774 65.011 63.200 0.062 0.000 1.026 16 S HN 0.375 nan 8.310 nan 0.000 0.541 17 P HA -0.142 nan 4.420 nan 0.000 0.218 17 P C 1.402 178.732 177.300 0.050 0.000 1.146 17 P CA 1.611 64.744 63.100 0.054 0.000 0.820 17 P CB -0.132 31.593 31.700 0.042 0.000 0.778 18 S N -3.018 112.718 115.700 0.059 0.000 2.527 18 S HA 0.254 4.724 4.470 -0.000 0.000 0.222 18 S C 1.760 176.401 174.600 0.067 0.000 0.985 18 S CA 0.742 58.973 58.200 0.053 0.000 0.921 18 S CB -0.673 62.558 63.200 0.050 0.000 0.772 18 S HN 0.314 nan 8.310 nan 0.000 0.529 19 G N 1.858 110.723 108.800 0.108 0.000 3.586 19 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.212 19 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.212 19 G C 0.993 176.030 174.900 0.229 0.000 1.411 19 G CA 0.580 45.779 45.100 0.165 0.000 0.898 19 G HN 1.391 nan 8.290 nan 0.000 0.575 20 T N 0.921 115.434 114.554 -0.069 0.000 3.120 20 T HA -0.138 4.212 4.350 -0.000 0.000 0.275 20 T C 1.510 176.177 174.700 -0.056 0.000 1.237 20 T CA 2.191 64.265 62.100 -0.042 0.000 2.854 20 T CB -0.971 67.888 68.868 -0.015 0.000 0.685 20 T HN 1.055 nan 8.240 nan 0.000 0.481 21 K N 0.157 120.585 120.400 0.046 0.000 3.206 21 K HA -0.370 3.950 4.320 -0.000 0.000 0.193 21 K C 2.380 179.003 176.600 0.038 0.000 0.835 21 K CA 2.214 58.523 56.287 0.037 0.000 0.815 21 K CB -1.882 30.636 32.500 0.030 0.000 1.707 21 K HN 0.605 nan 8.250 nan 0.000 0.581 22 G N 0.887 109.478 108.800 -0.347 0.000 2.816 22 G HA2 -0.427 3.533 3.960 -0.000 0.000 0.229 22 G HA3 -0.427 3.533 3.960 -0.000 0.000 0.229 22 G C 1.261 175.545 174.900 -1.026 0.000 1.158 22 G CA 1.719 46.390 45.100 -0.716 0.000 0.761 22 G HN 0.364 nan 8.290 nan 0.000 0.636 23 Q N -0.177 119.308 119.800 -0.525 0.000 2.181 23 Q HA -0.062 4.278 4.340 -0.000 0.000 0.205 23 Q C 2.788 178.672 176.000 -0.194 0.000 0.980 23 Q CA 0.823 56.456 55.803 -0.283 0.000 0.862 23 Q CB -0.273 28.389 28.738 -0.128 0.000 0.905 23 Q HN 0.547 nan 8.270 nan 0.000 0.429 24 I N 1.006 121.454 120.570 -0.203 0.000 2.286 24 I HA -0.194 3.976 4.170 -0.000 0.000 0.245 24 I C 1.571 177.649 176.117 -0.065 0.000 1.104 24 I CA 1.038 62.283 61.300 -0.092 0.000 1.397 24 I CB -1.075 36.879 38.000 -0.077 0.000 1.072 24 I HN 0.112 nan 8.210 nan 0.000 0.417 25 D N 0.583 120.888 120.400 -0.158 0.000 2.097 25 D HA -0.209 4.431 4.640 -0.000 0.000 0.195 25 D C 2.227 178.592 176.300 0.108 0.000 0.989 25 D CA 1.461 55.429 54.000 -0.054 0.000 0.827 25 D CB -0.439 40.294 40.800 -0.112 0.000 0.966 25 D HN 0.257 nan 8.370 nan 0.000 0.456 26 Y N 1.252 121.565 120.300 0.020 0.000 2.181 26 Y HA -0.026 4.524 4.550 -0.000 0.000 0.288 26 Y C 2.533 178.451 175.900 0.029 0.000 1.146 26 Y CA 0.197 58.309 58.100 0.020 0.000 1.164 26 Y CB -1.361 37.105 38.460 0.009 0.000 0.982 26 Y HN -0.078 nan 8.280 nan 0.000 0.515 27 A N 0.286 123.208 122.820 0.169 0.000 1.908 27 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 27 A C 2.413 180.072 177.584 0.124 0.000 1.181 27 A CA 1.599 53.712 52.037 0.127 0.000 0.627 27 A CB -1.191 17.867 19.000 0.096 0.000 0.818 27 A HN 0.459 nan 8.150 nan 0.000 0.445 28 L N -0.742 120.550 121.223 0.115 0.000 2.083 28 L HA -0.171 4.169 4.340 -0.000 0.000 0.209 28 L C 2.779 179.711 176.870 0.103 0.000 1.083 28 L CA 1.730 56.635 54.840 0.109 0.000 0.752 28 L CB -0.660 41.458 42.059 0.099 0.000 0.899 28 L HN 0.373 nan 8.230 nan 0.000 0.433 29 T N -0.360 114.265 114.554 0.118 0.000 2.746 29 T HA -0.181 4.169 4.350 -0.000 0.000 0.267 29 T C 1.969 176.715 174.700 0.077 0.000 1.039 29 T CA 1.283 63.441 62.100 0.096 0.000 1.142 29 T CB -0.207 68.727 68.868 0.109 0.000 0.866 29 T HN 0.468 nan 8.240 nan 0.000 0.444 30 A N 0.977 123.851 122.820 0.090 0.000 1.933 30 A HA -0.049 4.271 4.320 -0.000 0.000 0.218 30 A C 2.558 180.189 177.584 0.078 0.000 1.175 30 A CA 1.310 53.394 52.037 0.078 0.000 0.628 30 A CB -0.943 18.112 19.000 0.091 0.000 0.814 30 A HN 0.373 nan 8.150 nan 0.000 0.444 31 V N 0.378 120.346 119.914 0.089 0.000 2.407 31 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 31 V C 2.478 178.600 176.094 0.047 0.000 1.055 31 V CA 2.067 64.416 62.300 0.082 0.000 1.049 31 V CB -0.619 31.263 31.823 0.097 0.000 0.662 31 V HN 0.435 nan 8.190 nan 0.000 0.455 32 K N 0.124 120.550 120.400 0.045 0.000 2.103 32 K HA -0.164 4.156 4.320 -0.000 0.000 0.207 32 K C 2.154 178.761 176.600 0.011 0.000 1.048 32 K CA 1.171 57.473 56.287 0.024 0.000 0.930 32 K CB -0.251 32.267 32.500 0.030 0.000 0.716 32 K HN 0.533 nan 8.250 nan 0.000 0.444 33 Q N -0.202 119.609 119.800 0.019 0.000 2.378 33 Q HA 0.019 4.359 4.340 -0.000 0.000 0.205 33 Q C 1.125 177.126 176.000 0.002 0.000 0.954 33 Q CA 0.340 56.150 55.803 0.010 0.000 0.901 33 Q CB -0.383 28.366 28.738 0.017 0.000 0.981 33 Q HN 0.166 nan 8.270 nan 0.000 0.483 34 G N 0.916 109.717 108.800 0.002 0.000 2.594 34 G HA2 0.279 4.239 3.960 -0.000 0.000 0.243 34 G HA3 0.279 4.239 3.960 -0.000 0.000 0.243 34 G C -0.054 174.808 174.900 -0.063 0.000 1.229 34 G CA -0.547 44.539 45.100 -0.024 0.000 0.843 34 G HN 0.033 nan 8.290 nan 0.000 0.578 35 V N 0.796 120.652 119.914 -0.097 0.000 2.763 35 V HA 0.049 4.169 4.120 -0.000 0.000 0.306 35 V C 1.208 177.221 176.094 -0.135 0.000 1.059 35 V CA 0.021 62.257 62.300 -0.106 0.000 1.138 35 V CB 0.898 32.652 31.823 -0.115 0.000 0.940 35 V HN 0.809 nan 8.190 nan 0.000 0.489 36 T N 4.694 119.190 114.554 -0.097 0.000 2.940 36 T HA 0.337 4.687 4.350 -0.000 0.000 0.309 36 T C 0.197 174.829 174.700 -0.113 0.000 1.056 36 T CA 0.017 62.061 62.100 -0.094 0.000 1.137 36 T CB 0.419 69.248 68.868 -0.065 0.000 0.976 36 T HN 1.016 nan 8.240 nan 0.000 0.547 37 S N 2.026 117.655 115.700 -0.118 0.000 2.564 37 S HA 0.831 5.301 4.470 -0.000 0.000 0.274 37 S C -1.192 173.356 174.600 -0.087 0.000 1.124 37 S CA -1.147 56.985 58.200 -0.114 0.000 0.869 37 S CB 1.437 64.532 63.200 -0.176 0.000 1.105 37 S HN 0.688 nan 8.310 nan 0.000 0.472 38 L N -1.813 119.373 121.223 -0.061 0.000 2.630 38 L HA 1.093 5.434 4.340 -0.000 0.000 0.258 38 L C -0.303 176.546 176.870 -0.035 0.000 1.072 38 L CA -0.674 54.127 54.840 -0.065 0.000 0.885 38 L CB 1.073 43.100 42.059 -0.053 0.000 1.502 38 L HN 1.127 nan 8.230 nan 0.000 0.406 39 G N 0.162 108.934 108.800 -0.046 0.000 2.719 39 G HA2 0.767 4.727 3.960 -0.000 0.000 0.298 39 G HA3 0.767 4.727 3.960 -0.000 0.000 0.298 39 G C -1.792 173.107 174.900 -0.003 0.000 1.411 39 G CA -0.553 44.545 45.100 -0.003 0.000 0.991 39 G HN 0.629 nan 8.290 nan 0.000 0.509 40 I N 0.694 121.287 120.570 0.038 0.000 2.533 40 I HA 0.415 4.585 4.170 -0.000 0.000 0.290 40 I C -0.171 176.016 176.117 0.117 0.000 1.056 40 I CA -0.758 60.592 61.300 0.083 0.000 1.057 40 I CB 2.736 40.804 38.000 0.114 0.000 1.240 40 I HN 0.377 nan 8.210 nan 0.000 0.423 41 K N 4.834 125.345 120.400 0.185 0.000 2.211 41 K HA 0.826 5.146 4.320 -0.000 0.000 0.275 41 K C -0.579 176.180 176.600 0.265 0.000 1.024 41 K CA -0.261 56.141 56.287 0.192 0.000 0.887 41 K CB 1.312 33.928 32.500 0.193 0.000 1.084 41 K HN 0.770 nan 8.250 nan 0.000 0.463 42 A N 1.861 124.715 122.820 0.057 0.000 2.352 42 A HA 0.304 4.624 4.320 -0.000 0.000 0.299 42 A C 0.996 178.550 177.584 -0.050 0.000 1.160 42 A CA -0.155 51.872 52.037 -0.017 0.000 0.933 42 A CB 0.526 19.461 19.000 -0.108 0.000 1.387 42 A HN 0.868 nan 8.150 nan 0.000 0.487 43 T N -1.768 112.743 114.554 -0.071 0.000 2.985 43 T HA -0.063 4.287 4.350 -0.000 0.000 0.266 43 T C 0.583 175.256 174.700 -0.045 0.000 1.076 43 T CA 1.293 63.383 62.100 -0.017 0.000 1.135 43 T CB -0.330 68.527 68.868 -0.019 0.000 0.890 43 T HN 0.747 nan 8.240 nan 0.000 0.480 44 N N 0.955 119.529 118.700 -0.209 0.000 2.433 44 N HA 0.445 5.185 4.740 -0.000 0.000 0.270 44 N C 0.247 175.267 175.510 -0.817 0.000 1.354 44 N CA -0.111 52.770 53.050 -0.282 0.000 0.889 44 N CB 0.846 39.286 38.487 -0.078 0.000 1.285 44 N HN 0.620 nan 8.380 nan 0.000 0.503 45 G N -0.837 107.187 108.800 -1.293 0.000 2.313 45 G HA2 0.425 4.385 3.960 -0.000 0.000 0.296 45 G HA3 0.425 4.385 3.960 -0.000 0.000 0.296 45 G C -2.308 172.232 174.900 -0.601 0.000 1.356 45 G CA -0.493 43.913 45.100 -1.155 0.000 0.833 45 G HN 0.080 nan 8.290 nan 0.000 0.552 46 V N -0.720 119.040 119.914 -0.257 0.000 2.971 46 V HA 0.816 4.936 4.120 -0.000 0.000 0.309 46 V C -0.663 175.420 176.094 -0.019 0.000 1.130 46 V CA -0.844 61.429 62.300 -0.044 0.000 0.964 46 V CB 1.641 33.527 31.823 0.105 0.000 1.029 46 V HN 1.403 nan 8.190 nan 0.000 0.427 47 V N 5.819 125.736 119.914 0.005 0.000 2.735 47 V HA 0.783 4.903 4.120 -0.000 0.000 0.310 47 V C -0.951 175.157 176.094 0.023 0.000 1.061 47 V CA -0.507 61.792 62.300 -0.002 0.000 0.913 47 V CB 1.810 33.627 31.823 -0.010 0.000 1.005 47 V HN 0.847 nan 8.190 nan 0.000 0.428 48 I N 4.248 124.830 120.570 0.020 0.000 2.582 48 I HA 1.029 5.199 4.170 -0.000 0.000 0.292 48 I C -0.474 175.654 176.117 0.018 0.000 1.066 48 I CA -0.720 60.601 61.300 0.035 0.000 1.053 48 I CB 1.855 39.902 38.000 0.079 0.000 1.241 48 I HN 0.851 nan 8.210 nan 0.000 0.421 49 A N 3.386 126.211 122.820 0.009 0.000 2.594 49 A HA 0.942 5.262 4.320 -0.000 0.000 0.291 49 A C -0.695 176.878 177.584 -0.017 0.000 1.105 49 A CA -0.546 51.491 52.037 0.000 0.000 0.694 49 A CB 2.186 21.192 19.000 0.009 0.000 1.291 49 A HN 0.885 nan 8.150 nan 0.000 0.410 50 T N -0.769 113.771 114.554 -0.023 0.000 2.718 50 T HA 0.455 4.805 4.350 -0.000 0.000 0.306 50 T C -1.748 172.936 174.700 -0.027 0.000 1.485 50 T CA -0.356 61.712 62.100 -0.052 0.000 0.997 50 T CB 1.468 70.261 68.868 -0.125 0.000 1.504 50 T HN 0.847 nan 8.240 nan 0.000 0.497 51 E N 1.323 121.504 120.200 -0.032 0.000 2.216 51 E HA 0.350 4.700 4.350 -0.000 0.000 0.279 51 E C -0.652 175.935 176.600 -0.022 0.000 0.997 51 E CA -0.573 55.825 56.400 -0.002 0.000 0.817 51 E CB 0.756 30.468 29.700 0.021 0.000 1.096 51 E HN 0.371 nan 8.360 nan 0.000 0.393 52 K N 4.110 124.505 120.400 -0.008 0.000 2.180 52 K HA 0.056 4.376 4.320 -0.000 0.000 0.250 52 K C -0.345 176.258 176.600 0.005 0.000 1.135 52 K CA -0.295 55.991 56.287 -0.001 0.000 1.037 52 K CB 0.272 32.774 32.500 0.003 0.000 1.624 52 K HN 0.165 nan 8.250 nan 0.000 0.382 53 K N 1.967 122.367 120.400 0.001 0.000 2.146 53 K HA -0.016 4.304 4.320 -0.000 0.000 0.220 53 K C -0.116 176.493 176.600 0.015 0.000 1.227 53 K CA 0.116 56.407 56.287 0.006 0.000 1.185 53 K CB -0.513 31.986 32.500 -0.002 0.000 1.333 53 K HN 0.150 nan 8.250 nan 0.000 0.242 54 S N 1.937 117.646 115.700 0.016 0.000 2.596 54 S HA -0.036 4.434 4.470 -0.000 0.000 0.298 54 S C 0.644 175.255 174.600 0.017 0.000 1.255 54 S CA -0.076 58.135 58.200 0.018 0.000 1.083 54 S CB 0.209 63.418 63.200 0.015 0.000 0.837 54 S HN 0.633 nan 8.310 nan 0.000 0.499 55 S N 3.423 119.136 115.700 0.021 0.000 2.607 55 S HA 0.174 4.644 4.470 -0.000 0.000 0.224 55 S C 0.344 174.953 174.600 0.016 0.000 0.969 55 S CA 0.247 58.458 58.200 0.019 0.000 0.927 55 S CB -0.213 63.001 63.200 0.024 0.000 0.772 55 S HN 0.726 nan 8.310 nan 0.000 0.533 56 S N 0.189 115.897 115.700 0.015 0.000 2.675 56 S HA 0.229 4.699 4.470 -0.000 0.000 0.297 56 S C -2.656 171.950 174.600 0.011 0.000 1.035 56 S CA -0.852 57.355 58.200 0.012 0.000 0.852 56 S CB 1.085 64.293 63.200 0.012 0.000 1.051 56 S HN -0.080 nan 8.310 nan 0.000 0.451 57 P HA 0.059 nan 4.420 nan 0.000 0.226 57 P C 1.323 178.628 177.300 0.009 0.000 1.153 57 P CA 0.588 63.693 63.100 0.009 0.000 0.777 57 P CB 0.038 31.742 31.700 0.007 0.000 0.794 58 L N -0.991 120.237 121.223 0.009 0.000 2.341 58 L HA 0.114 4.454 4.340 -0.000 0.000 0.214 58 L C 1.470 178.347 176.870 0.011 0.000 1.115 58 L CA -0.082 54.764 54.840 0.009 0.000 0.820 58 L CB -0.637 41.428 42.059 0.009 0.000 0.944 58 L HN -0.111 nan 8.230 nan 0.000 0.452 59 A N 0.720 123.547 122.820 0.013 0.000 2.425 59 A HA 0.371 4.691 4.320 -0.000 0.000 0.249 59 A C 0.139 177.732 177.584 0.015 0.000 1.084 59 A CA -0.142 51.904 52.037 0.015 0.000 0.781 59 A CB 0.126 19.137 19.000 0.019 0.000 1.019 59 A HN 0.190 nan 8.150 nan 0.000 0.490 60 M N 3.580 123.190 119.600 0.017 0.000 2.206 60 M HA 0.108 4.588 4.480 -0.000 0.000 0.353 60 M C 1.346 177.659 176.300 0.020 0.000 1.242 60 M CA -0.153 55.157 55.300 0.016 0.000 1.179 60 M CB 0.897 33.506 32.600 0.015 0.000 1.374 60 M HN 0.955 nan 8.290 nan 0.000 0.427 61 S N 1.473 117.184 115.700 0.019 0.000 2.420 61 S HA -0.211 4.259 4.470 -0.000 0.000 0.237 61 S C 1.232 175.848 174.600 0.028 0.000 1.023 61 S CA 1.647 59.861 58.200 0.023 0.000 0.991 61 S CB -0.339 62.870 63.200 0.016 0.000 0.792 61 S HN 0.720 nan 8.310 nan 0.000 0.488 62 E N 2.117 122.331 120.200 0.023 0.000 2.110 62 E HA -0.077 4.273 4.350 -0.000 0.000 0.193 62 E C 2.152 178.773 176.600 0.035 0.000 0.988 62 E CA 1.424 57.841 56.400 0.027 0.000 0.804 62 E CB -1.261 28.451 29.700 0.021 0.000 0.745 62 E HN 0.852 nan 8.360 nan 0.000 0.458 63 T N -1.032 113.541 114.554 0.032 0.000 3.427 63 T HA 0.016 4.366 4.350 -0.000 0.000 0.256 63 T C 0.400 175.126 174.700 0.044 0.000 1.172 63 T CA 0.246 62.367 62.100 0.034 0.000 1.018 63 T CB -0.411 68.473 68.868 0.027 0.000 0.981 63 T HN 0.041 nan 8.240 nan 0.000 0.555 64 L N 0.980 122.235 121.223 0.055 0.000 2.573 64 L HA 0.391 4.731 4.340 -0.000 0.000 0.260 64 L C -0.921 176.006 176.870 0.094 0.000 0.997 64 L CA -0.417 54.467 54.840 0.074 0.000 0.890 64 L CB 1.812 43.914 42.059 0.072 0.000 1.179 64 L HN 0.063 nan 8.230 nan 0.000 0.439 65 S N 2.610 118.379 115.700 0.114 0.000 2.438 65 S HA 0.302 4.772 4.470 -0.000 0.000 0.293 65 S C 0.813 175.545 174.600 0.219 0.000 1.141 65 S CA -0.592 57.693 58.200 0.142 0.000 1.080 65 S CB 1.539 64.820 63.200 0.135 0.000 0.978 65 S HN 0.544 nan 8.310 nan 0.000 0.479 66 K N 1.523 122.043 120.400 0.200 0.000 2.314 66 K HA 0.117 4.437 4.320 -0.000 0.000 0.198 66 K C -0.084 176.673 176.600 0.262 0.000 1.045 66 K CA 0.502 56.936 56.287 0.246 0.000 0.988 66 K CB 0.297 32.855 32.500 0.096 0.000 0.783 66 K HN 0.337 nan 8.250 nan 0.000 0.484 67 V N 2.160 122.215 119.914 0.234 0.000 2.333 67 V HA 0.151 4.271 4.120 -0.000 0.000 0.274 67 V C -0.424 175.861 176.094 0.319 0.000 1.028 67 V CA -0.435 62.030 62.300 0.275 0.000 0.851 67 V CB 1.275 33.227 31.823 0.214 0.000 1.000 67 V HN 0.036 nan 8.190 nan 0.000 0.456 68 S N 5.259 121.149 115.700 0.318 0.000 2.501 68 S HA 0.619 5.089 4.470 -0.000 0.000 0.301 68 S C -0.434 174.101 174.600 -0.108 0.000 1.096 68 S CA -0.533 57.742 58.200 0.125 0.000 1.063 68 S CB 1.868 65.101 63.200 0.055 0.000 1.042 68 S HN 0.693 nan 8.310 nan 0.000 0.494 69 L N 4.530 125.495 121.223 -0.430 0.000 2.319 69 L HA 0.372 4.712 4.340 -0.000 0.000 0.280 69 L C 0.088 176.700 176.870 -0.431 0.000 1.099 69 L CA -0.293 53.997 54.840 -0.916 0.000 0.828 69 L CB 0.153 41.562 42.059 -1.083 0.000 1.150 69 L HN 0.765 nan 8.230 nan 0.000 0.442 70 L N 3.453 124.473 121.223 -0.339 0.000 2.269 70 L HA 0.196 4.536 4.340 -0.000 0.000 0.200 70 L C 0.916 177.676 176.870 -0.184 0.000 1.069 70 L CA 0.656 55.380 54.840 -0.194 0.000 0.804 70 L CB -0.055 41.929 42.059 -0.125 0.000 0.987 70 L HN 0.766 nan 8.230 nan 0.000 0.468 71 T N -4.800 109.604 114.554 -0.250 0.000 2.864 71 T HA 0.367 4.717 4.350 -0.000 0.000 0.289 71 T C -2.391 172.066 174.700 -0.405 0.000 1.082 71 T CA -1.706 60.164 62.100 -0.384 0.000 1.009 71 T CB 1.757 70.397 68.868 -0.379 0.000 1.234 71 T HN -0.240 nan 8.240 nan 0.000 0.526 72 P HA 0.124 nan 4.420 nan 0.000 0.234 72 P C -0.040 177.223 177.300 -0.061 0.000 1.167 72 P CA 0.819 63.768 63.100 -0.252 0.000 0.763 72 P CB 0.055 31.609 31.700 -0.243 0.000 0.835 73 D N -0.750 119.608 120.400 -0.070 0.000 2.540 73 D HA 0.283 4.923 4.640 -0.000 0.000 0.229 73 D C 0.514 176.890 176.300 0.127 0.000 1.250 73 D CA 0.071 54.122 54.000 0.086 0.000 0.817 73 D CB 1.094 41.953 40.800 0.100 0.000 1.060 73 D HN 0.260 nan 8.370 nan 0.000 0.508 74 I N 0.277 120.884 120.570 0.061 0.000 2.656 74 I HA 0.548 4.718 4.170 -0.000 0.000 0.292 74 I C 0.025 176.177 176.117 0.058 0.000 1.144 74 I CA -0.919 60.436 61.300 0.091 0.000 1.038 74 I CB 2.656 40.660 38.000 0.007 0.000 1.244 74 I HN -0.180 nan 8.210 nan 0.000 0.420 75 G N 3.262 112.199 108.800 0.229 0.000 2.605 75 G HA2 0.894 4.854 3.960 -0.000 0.000 0.296 75 G HA3 0.894 4.854 3.960 -0.000 0.000 0.296 75 G C -1.798 173.242 174.900 0.234 0.000 1.304 75 G CA -0.656 44.595 45.100 0.251 0.000 0.941 75 G HN 0.803 nan 8.290 nan 0.000 0.475 76 A N -0.799 122.165 122.820 0.239 0.000 2.515 76 A HA 0.918 5.238 4.320 -0.000 0.000 0.296 76 A C -1.276 176.513 177.584 0.342 0.000 1.094 76 A CA -0.756 51.442 52.037 0.268 0.000 0.718 76 A CB 2.060 21.206 19.000 0.243 0.000 1.307 76 A HN 1.880 nan 8.150 nan 0.000 0.408 77 V N 0.473 120.558 119.914 0.284 0.000 3.206 77 V HA 0.898 5.018 4.120 -0.000 0.000 0.305 77 V C -1.721 174.434 176.094 0.101 0.000 1.257 77 V CA -0.324 62.070 62.300 0.156 0.000 1.057 77 V CB 2.417 34.280 31.823 0.067 0.000 1.075 77 V HN 1.794 nan 8.190 nan 0.000 0.443 78 Y N 0.397 120.514 120.300 -0.306 0.000 2.853 78 Y HA 0.884 5.434 4.550 -0.000 0.000 0.326 78 Y C -1.068 174.720 175.900 -0.186 0.000 1.384 78 Y CA -1.066 56.883 58.100 -0.253 0.000 1.077 78 Y CB 1.332 39.526 38.460 -0.442 0.000 1.395 78 Y HN 0.489 nan 8.280 nan 0.000 0.451 79 S N 0.143 115.657 115.700 -0.310 0.000 2.566 79 S HA 0.746 5.216 4.470 -0.000 0.000 0.273 79 S C -0.220 174.425 174.600 0.074 0.000 1.157 79 S CA -0.126 57.899 58.200 -0.292 0.000 0.938 79 S CB 1.184 64.291 63.200 -0.154 0.000 1.087 79 S HN 1.852 nan 8.310 nan 0.000 0.474 80 G N 2.655 111.518 108.800 0.104 0.000 2.250 80 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.189 80 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.189 80 G C -1.256 173.813 174.900 0.281 0.000 1.298 80 G CA -0.875 44.343 45.100 0.196 0.000 1.246 80 G HN 0.617 nan 8.290 nan 0.000 0.513 81 M N 2.687 122.435 119.600 0.247 0.000 2.201 81 M HA 0.398 4.878 4.480 -0.000 0.000 0.345 81 M C 1.723 178.113 176.300 0.150 0.000 1.352 81 M CA 0.531 55.946 55.300 0.191 0.000 1.218 81 M CB 1.047 33.728 32.600 0.135 0.000 1.512 81 M HN 0.841 nan 8.290 nan 0.000 0.447 82 G N 3.846 112.754 108.800 0.181 0.000 2.513 82 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.219 82 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.219 82 G C -1.054 173.846 174.900 0.000 0.000 1.160 82 G CA 0.848 45.962 45.100 0.023 0.000 0.767 82 G HN 0.506 nan 8.290 nan 0.000 0.571 83 P HA -0.031 nan 4.420 nan 0.000 0.215 83 P C 1.144 178.472 177.300 0.047 0.000 1.153 83 P CA 1.423 64.547 63.100 0.040 0.000 0.853 83 P CB 0.016 31.743 31.700 0.044 0.000 0.788 84 D N -2.160 118.294 120.400 0.089 0.000 2.144 84 D HA -0.194 4.446 4.640 -0.000 0.000 0.199 84 D C 1.811 178.168 176.300 0.095 0.000 0.984 84 D CA 1.067 55.182 54.000 0.191 0.000 0.834 84 D CB -0.942 40.032 40.800 0.289 0.000 0.955 84 D HN 0.216 nan 8.370 nan 0.000 0.465 85 Y N 1.395 121.571 120.300 -0.207 0.000 2.163 85 Y HA -0.131 4.419 4.550 -0.000 0.000 0.288 85 Y C 2.370 178.111 175.900 -0.264 0.000 1.136 85 Y CA 1.607 59.481 58.100 -0.377 0.000 1.147 85 Y CB -0.154 37.721 38.460 -0.974 0.000 0.987 85 Y HN -0.212 nan 8.280 nan 0.000 0.509 86 R N 0.228 120.591 120.500 -0.228 0.000 2.096 86 R HA -0.180 4.160 4.340 -0.000 0.000 0.240 86 R C 2.241 178.401 176.300 -0.233 0.000 1.139 86 R CA 2.605 58.553 56.100 -0.254 0.000 0.952 86 R CB -0.696 29.559 30.300 -0.076 0.000 0.854 86 R HN 0.471 nan 8.270 nan 0.000 0.436 87 V N -1.369 118.472 119.914 -0.122 0.000 2.515 87 V HA -0.143 3.977 4.120 -0.000 0.000 0.250 87 V C 2.224 178.230 176.094 -0.147 0.000 1.058 87 V CA 1.462 63.715 62.300 -0.078 0.000 1.064 87 V CB -0.672 31.173 31.823 0.036 0.000 0.675 87 V HN 0.261 nan 8.190 nan 0.000 0.461 88 L N -0.138 120.941 121.223 -0.240 0.000 2.131 88 L HA -0.109 4.231 4.340 -0.000 0.000 0.210 88 L C 2.666 179.335 176.870 -0.334 0.000 1.092 88 L CA 1.394 56.022 54.840 -0.354 0.000 0.759 88 L CB -0.379 41.400 42.059 -0.466 0.000 0.903 88 L HN 0.268 nan 8.230 nan 0.000 0.435 89 V N -0.552 119.103 119.914 -0.432 0.000 2.358 89 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 89 V C 2.060 178.009 176.094 -0.243 0.000 1.047 89 V CA 1.691 63.754 62.300 -0.395 0.000 1.035 89 V CB -0.454 31.042 31.823 -0.546 0.000 0.658 89 V HN 0.430 nan 8.190 nan 0.000 0.452 90 D N 0.267 120.544 120.400 -0.205 0.000 2.117 90 D HA -0.163 4.477 4.640 -0.000 0.000 0.197 90 D C 2.242 178.473 176.300 -0.115 0.000 0.987 90 D CA 1.310 55.227 54.000 -0.138 0.000 0.829 90 D CB -0.155 40.581 40.800 -0.106 0.000 0.961 90 D HN 0.428 nan 8.370 nan 0.000 0.460 91 K N 0.416 120.746 120.400 -0.116 0.000 2.097 91 K HA 0.001 4.321 4.320 -0.000 0.000 0.205 91 K C 2.326 178.873 176.600 -0.088 0.000 1.050 91 K CA 0.769 57.004 56.287 -0.088 0.000 0.938 91 K CB 0.055 32.505 32.500 -0.084 0.000 0.718 91 K HN -0.069 nan 8.250 nan 0.000 0.442 92 S N 0.928 116.554 115.700 -0.123 0.000 2.368 92 S HA -0.076 4.394 4.470 -0.000 0.000 0.224 92 S C 1.840 176.406 174.600 -0.057 0.000 1.029 92 S CA 1.034 59.172 58.200 -0.103 0.000 0.988 92 S CB -0.098 63.019 63.200 -0.137 0.000 0.838 92 S HN 0.256 nan 8.310 nan 0.000 0.462 93 R N 1.178 121.635 120.500 -0.072 0.000 2.096 93 R HA -0.017 4.323 4.340 -0.000 0.000 0.235 93 R C 2.409 178.717 176.300 0.013 0.000 1.127 93 R CA 1.229 57.311 56.100 -0.030 0.000 0.968 93 R CB -0.140 30.108 30.300 -0.085 0.000 0.861 93 R HN 0.303 nan 8.270 nan 0.000 0.440 94 K N 0.444 120.825 120.400 -0.032 0.000 2.062 94 K HA -0.063 4.257 4.320 -0.000 0.000 0.205 94 K C 1.949 178.584 176.600 0.058 0.000 1.051 94 K CA 0.914 57.188 56.287 -0.023 0.000 0.941 94 K CB -0.031 32.442 32.500 -0.045 0.000 0.719 94 K HN 0.037 nan 8.250 nan 0.000 0.440 95 V N 1.169 121.107 119.914 0.040 0.000 2.626 95 V HA -0.148 3.972 4.120 -0.000 0.000 0.252 95 V C 2.080 178.238 176.094 0.106 0.000 1.067 95 V CA 1.876 64.209 62.300 0.055 0.000 1.081 95 V CB -0.306 31.525 31.823 0.014 0.000 0.686 95 V HN 0.457 nan 8.190 nan 0.000 0.468 96 A N -1.314 121.585 122.820 0.132 0.000 2.019 96 A HA -0.238 4.082 4.320 -0.000 0.000 0.219 96 A C 1.867 179.569 177.584 0.197 0.000 1.164 96 A CA 2.198 54.333 52.037 0.163 0.000 0.644 96 A CB -0.643 18.469 19.000 0.188 0.000 0.805 96 A HN 0.758 nan 8.150 nan 0.000 0.449 97 H N -0.655 118.463 119.070 0.081 0.000 2.284 97 H HA -0.012 4.544 4.556 -0.000 0.000 0.314 97 H C 2.712 178.057 175.328 0.029 0.000 1.058 97 H CA 2.228 58.306 56.048 0.051 0.000 1.394 97 H CB -0.733 29.047 29.762 0.031 0.000 1.431 97 H HN 0.554 nan 8.280 nan 0.000 0.537 98 T N -1.826 112.824 114.554 0.160 0.000 2.737 98 T HA -0.131 4.219 4.350 -0.000 0.000 0.269 98 T C 1.810 176.531 174.700 0.036 0.000 1.040 98 T CA 1.750 63.891 62.100 0.067 0.000 1.142 98 T CB -0.453 68.441 68.868 0.044 0.000 0.861 98 T HN 0.115 nan 8.240 nan 0.000 0.456 99 S N -0.759 114.985 115.700 0.074 0.000 2.557 99 S HA 0.395 4.865 4.470 -0.000 0.000 0.223 99 S C 0.267 174.954 174.600 0.146 0.000 0.969 99 S CA -0.582 57.663 58.200 0.074 0.000 0.927 99 S CB 0.005 63.258 63.200 0.088 0.000 0.806 99 S HN 0.662 nan 8.310 nan 0.000 0.489 100 Y N 0.562 120.866 120.300 0.007 0.000 3.315 100 Y HA 0.310 4.860 4.550 -0.000 0.000 0.189 100 Y C 1.662 177.562 175.900 -0.001 0.000 0.984 100 Y CA 0.101 58.246 58.100 0.075 0.000 1.679 100 Y CB -0.090 38.425 38.460 0.091 0.000 1.450 100 Y HN -0.077 nan 8.280 nan 0.000 0.351 101 K N 0.960 121.429 120.400 0.115 0.000 2.097 101 K HA -0.102 4.218 4.320 -0.000 0.000 0.206 101 K C 0.994 177.503 176.600 -0.153 0.000 1.049 101 K CA 1.365 57.576 56.287 -0.126 0.000 0.933 101 K CB -0.089 32.110 32.500 -0.502 0.000 0.717 101 K HN 0.211 nan 8.250 nan 0.000 0.442 102 R N 0.549 120.978 120.500 -0.118 0.000 2.526 102 R HA -0.040 4.300 4.340 -0.000 0.000 0.223 102 R C 0.356 176.544 176.300 -0.187 0.000 1.250 102 R CA -0.046 55.985 56.100 -0.115 0.000 1.227 102 R CB -0.332 29.933 30.300 -0.058 0.000 1.109 102 R HN 0.291 nan 8.270 nan 0.000 0.499 103 Y N 0.597 120.733 120.300 -0.273 0.000 2.551 103 Y HA -0.294 4.256 4.550 -0.000 0.000 0.253 103 Y C 1.972 177.784 175.900 -0.147 0.000 1.206 103 Y CA 1.341 59.297 58.100 -0.240 0.000 1.646 103 Y CB -0.927 37.305 38.460 -0.380 0.000 0.964 103 Y HN 0.476 nan 8.280 nan 0.000 0.652 104 G N 0.013 108.792 108.800 -0.035 0.000 2.179 104 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.257 104 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.257 104 G C -0.053 174.811 174.900 -0.060 0.000 1.010 104 G CA 0.506 45.569 45.100 -0.062 0.000 0.736 104 G HN 0.611 nan 8.290 nan 0.000 0.513 105 E N -1.343 118.850 120.200 -0.011 0.000 2.413 105 E HA 0.606 4.956 4.350 -0.000 0.000 0.277 105 E C -0.957 175.657 176.600 0.023 0.000 0.958 105 E CA -1.441 54.955 56.400 -0.005 0.000 0.779 105 E CB 1.034 30.803 29.700 0.115 0.000 1.278 105 E HN 0.092 nan 8.360 nan 0.000 0.456 106 Y N 1.275 121.619 120.300 0.074 0.000 2.397 106 Y HA 0.198 4.748 4.550 -0.000 0.000 0.335 106 Y C -1.678 174.088 175.900 -0.224 0.000 1.213 106 Y CA -1.454 56.628 58.100 -0.031 0.000 1.391 106 Y CB 0.290 38.714 38.460 -0.061 0.000 1.293 106 Y HN 0.341 nan 8.280 nan 0.000 0.557 107 P HA 0.069 nan 4.420 nan 0.000 0.272 107 P C -2.660 174.342 177.300 -0.498 0.000 1.223 107 P CA -1.325 61.096 63.100 -1.132 0.000 0.784 107 P CB 0.545 31.702 31.700 -0.906 0.000 0.923 108 P HA 0.064 nan 4.420 nan 0.000 0.277 108 P C 0.905 178.087 177.300 -0.197 0.000 1.240 108 P CA -0.040 62.929 63.100 -0.218 0.000 0.798 108 P CB 0.334 31.940 31.700 -0.156 0.000 0.979 109 T N 2.086 116.574 114.554 -0.110 0.000 2.649 109 T HA -0.249 4.101 4.350 -0.000 0.000 0.268 109 T C 1.634 176.180 174.700 -0.257 0.000 1.036 109 T CA 2.479 64.524 62.100 -0.091 0.000 1.157 109 T CB -0.608 68.307 68.868 0.079 0.000 0.861 109 T HN 0.619 nan 8.240 nan 0.000 0.445 110 K N 1.375 121.614 120.400 -0.268 0.000 2.097 110 K HA -0.015 4.305 4.320 -0.000 0.000 0.206 110 K C 2.293 178.644 176.600 -0.416 0.000 1.049 110 K CA 1.279 57.271 56.287 -0.491 0.000 0.933 110 K CB -0.588 31.797 32.500 -0.192 0.000 0.717 110 K HN 0.297 nan 8.250 nan 0.000 0.442 111 L N 0.577 121.638 121.223 -0.271 0.000 2.072 111 L HA -0.095 4.245 4.340 -0.000 0.000 0.205 111 L C 2.562 179.289 176.870 -0.238 0.000 1.079 111 L CA 0.389 55.100 54.840 -0.216 0.000 0.752 111 L CB -0.438 41.532 42.059 -0.148 0.000 0.906 111 L HN 0.178 nan 8.230 nan 0.000 0.436 112 L N -0.339 120.729 121.223 -0.258 0.000 2.093 112 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 112 L C 2.350 179.063 176.870 -0.263 0.000 1.085 112 L CA 1.554 56.267 54.840 -0.210 0.000 0.755 112 L CB -0.419 41.535 42.059 -0.175 0.000 0.904 112 L HN -0.098 nan 8.230 nan 0.000 0.435 113 V N -1.142 118.542 119.914 -0.384 0.000 2.407 113 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 113 V C 2.762 178.475 176.094 -0.634 0.000 1.055 113 V CA 1.838 63.828 62.300 -0.517 0.000 1.049 113 V CB -0.620 30.731 31.823 -0.788 0.000 0.662 113 V HN 0.609 nan 8.190 nan 0.000 0.455 114 S N -1.049 114.274 115.700 -0.627 0.000 2.382 114 S HA -0.184 4.286 4.470 -0.000 0.000 0.228 114 S C 2.004 176.466 174.600 -0.231 0.000 1.027 114 S CA 1.332 59.245 58.200 -0.478 0.000 0.991 114 S CB -0.186 62.854 63.200 -0.266 0.000 0.823 114 S HN 0.615 nan 8.310 nan 0.000 0.469 115 E N 0.806 120.895 120.200 -0.186 0.000 2.028 115 E HA -0.062 4.288 4.350 -0.000 0.000 0.191 115 E C 2.324 178.856 176.600 -0.114 0.000 0.988 115 E CA 1.093 57.431 56.400 -0.104 0.000 0.799 115 E CB -0.893 28.762 29.700 -0.074 0.000 0.755 115 E HN 0.406 nan 8.360 nan 0.000 0.447 116 V N 2.077 121.896 119.914 -0.158 0.000 2.252 116 V HA -0.311 3.809 4.120 -0.000 0.000 0.249 116 V C 2.527 178.538 176.094 -0.138 0.000 1.056 116 V CA 2.117 64.320 62.300 -0.161 0.000 1.022 116 V CB -1.096 30.622 31.823 -0.176 0.000 0.641 116 V HN 0.269 nan 8.190 nan 0.000 0.445 117 A N -0.373 122.358 122.820 -0.147 0.000 1.917 117 A HA -0.321 3.999 4.320 -0.000 0.000 0.219 117 A C 2.371 179.958 177.584 0.005 0.000 1.182 117 A CA 2.441 54.447 52.037 -0.052 0.000 0.633 117 A CB -0.562 18.424 19.000 -0.022 0.000 0.819 117 A HN 0.565 nan 8.150 nan 0.000 0.448 118 K N -0.272 120.122 120.400 -0.010 0.000 2.026 118 K HA -0.101 4.219 4.320 -0.000 0.000 0.208 118 K C 1.886 178.506 176.600 0.034 0.000 1.048 118 K CA 1.567 57.866 56.287 0.021 0.000 0.929 118 K CB -0.318 32.188 32.500 0.010 0.000 0.713 118 K HN 0.506 nan 8.250 nan 0.000 0.439 119 I N 0.920 121.495 120.570 0.009 0.000 2.194 119 I HA -0.337 3.833 4.170 -0.000 0.000 0.246 119 I C 2.476 178.678 176.117 0.142 0.000 1.093 119 I CA 1.530 62.856 61.300 0.045 0.000 1.355 119 I CB -0.331 37.649 38.000 -0.033 0.000 1.046 119 I HN 0.346 nan 8.210 nan 0.000 0.413 120 M N -0.372 119.274 119.600 0.076 0.000 2.175 120 M HA -0.199 4.281 4.480 -0.000 0.000 0.264 120 M C 2.383 178.797 176.300 0.191 0.000 1.063 120 M CA 1.440 56.864 55.300 0.205 0.000 1.119 120 M CB -0.471 32.175 32.600 0.075 0.000 1.377 120 M HN 0.231 nan 8.290 nan 0.000 0.415 121 Q N 1.277 121.144 119.800 0.111 0.000 2.084 121 Q HA -0.210 4.130 4.340 -0.000 0.000 0.202 121 Q C 1.483 177.528 176.000 0.075 0.000 0.978 121 Q CA 1.833 57.686 55.803 0.083 0.000 0.844 121 Q CB -0.147 28.631 28.738 0.067 0.000 0.898 121 Q HN 0.576 nan 8.270 nan 0.000 0.426 122 E N -0.147 120.103 120.200 0.084 0.000 2.160 122 E HA -0.136 4.214 4.350 -0.000 0.000 0.195 122 E C 1.572 178.202 176.600 0.051 0.000 0.991 122 E CA 0.993 57.432 56.400 0.065 0.000 0.810 122 E CB -0.101 29.640 29.700 0.068 0.000 0.742 122 E HN 0.426 nan 8.360 nan 0.000 0.466 123 A N 0.180 123.047 122.820 0.078 0.000 2.235 123 A HA -0.030 4.290 4.320 -0.000 0.000 0.208 123 A C 1.854 179.417 177.584 -0.035 0.000 1.172 123 A CA 0.842 52.867 52.037 -0.019 0.000 0.786 123 A CB -0.073 18.851 19.000 -0.127 0.000 0.804 123 A HN 0.081 nan 8.150 nan 0.000 0.479 124 T N -1.553 113.001 114.554 0.001 0.000 3.022 124 T HA 0.110 4.460 4.350 -0.000 0.000 0.250 124 T C 1.589 176.261 174.700 -0.046 0.000 1.060 124 T CA 1.056 63.139 62.100 -0.028 0.000 1.013 124 T CB 0.221 69.084 68.868 -0.009 0.000 0.982 124 T HN 0.672 nan 8.240 nan 0.000 0.508 125 Q N -0.394 119.394 119.800 -0.020 0.000 2.330 125 Q HA 0.282 4.622 4.340 -0.000 0.000 0.254 125 Q C 0.295 176.295 176.000 -0.001 0.000 0.777 125 Q CA -0.016 55.779 55.803 -0.013 0.000 0.972 125 Q CB 0.694 29.436 28.738 0.007 0.000 1.236 125 Q HN 0.176 nan 8.270 nan 0.000 0.508 126 S N 0.740 116.442 115.700 0.003 0.000 2.560 126 S HA 0.256 4.726 4.470 -0.000 0.000 0.276 126 S C 0.358 174.960 174.600 0.005 0.000 1.350 126 S CA 0.305 58.509 58.200 0.007 0.000 1.024 126 S CB 0.664 63.868 63.200 0.007 0.000 0.864 126 S HN 0.437 nan 8.310 nan 0.000 0.536 127 G N -0.220 108.590 108.800 0.018 0.000 2.442 127 G HA2 0.444 4.404 3.960 -0.000 0.000 0.249 127 G HA3 0.444 4.404 3.960 -0.000 0.000 0.249 127 G C 1.023 175.945 174.900 0.037 0.000 1.263 127 G CA -0.103 45.018 45.100 0.035 0.000 0.846 127 G HN 1.461 nan 8.290 nan 0.000 0.555 128 G N -0.676 108.162 108.800 0.062 0.000 2.168 128 G HA2 0.007 3.967 3.960 -0.000 0.000 0.257 128 G HA3 0.007 3.967 3.960 -0.000 0.000 0.257 128 G C 0.362 175.212 174.900 -0.083 0.000 0.997 128 G CA 1.090 46.206 45.100 0.027 0.000 0.708 128 G HN 1.971 nan 8.290 nan 0.000 0.520 129 V N -3.459 116.407 119.914 -0.080 0.000 3.126 129 V HA 0.998 5.118 4.120 -0.000 0.000 0.314 129 V C 0.049 176.066 176.094 -0.129 0.000 1.138 129 V CA -0.938 61.286 62.300 -0.128 0.000 1.034 129 V CB 1.790 33.529 31.823 -0.140 0.000 1.075 129 V HN 0.888 nan 8.190 nan 0.000 0.442 130 R N 0.478 120.877 120.500 -0.168 0.000 2.832 130 R HA 0.816 5.156 4.340 -0.000 0.000 0.271 130 R C -2.977 173.207 176.300 -0.194 0.000 0.996 130 R CA -1.882 54.134 56.100 -0.140 0.000 0.977 130 R CB 1.404 31.635 30.300 -0.114 0.000 1.168 130 R HN 0.490 nan 8.270 nan 0.000 0.482 131 P HA 0.049 nan 4.420 nan 0.000 0.272 131 P C -0.982 176.249 177.300 -0.116 0.000 1.240 131 P CA -0.185 62.862 63.100 -0.089 0.000 0.791 131 P CB 0.297 31.995 31.700 -0.003 0.000 0.978 132 F N -0.065 119.897 119.950 0.020 0.000 2.443 132 F HA 0.301 4.828 4.527 -0.000 0.000 0.353 132 F C 1.769 177.600 175.800 0.051 0.000 1.101 132 F CA 0.420 58.438 58.000 0.030 0.000 1.226 132 F CB 0.158 39.178 39.000 0.032 0.000 1.140 132 F HN 0.271 nan 8.300 nan 0.000 0.557 133 G N 3.088 112.022 108.800 0.223 0.000 3.741 133 G HA2 0.444 4.404 3.960 -0.000 0.000 0.263 133 G HA3 0.444 4.404 3.960 -0.000 0.000 0.263 133 G C -0.719 174.301 174.900 0.202 0.000 1.175 133 G CA -0.040 45.164 45.100 0.175 0.000 1.642 133 G HN 0.592 nan 8.290 nan 0.000 0.644 134 V N -3.568 116.482 119.914 0.227 0.000 3.188 134 V HA 0.891 5.011 4.120 -0.000 0.000 0.305 134 V C -0.663 175.550 176.094 0.199 0.000 1.232 134 V CA -1.046 61.392 62.300 0.230 0.000 1.043 134 V CB 1.950 33.922 31.823 0.249 0.000 1.068 134 V HN 0.007 nan 8.190 nan 0.000 0.439 135 S N 2.009 117.829 115.700 0.201 0.000 2.532 135 S HA 0.850 5.320 4.470 -0.000 0.000 0.299 135 S C -0.718 173.996 174.600 0.190 0.000 1.105 135 S CA -0.622 57.683 58.200 0.175 0.000 1.018 135 S CB 1.222 64.512 63.200 0.149 0.000 1.021 135 S HN 0.757 nan 8.310 nan 0.000 0.483 136 L N 3.003 124.337 121.223 0.184 0.000 2.322 136 L HA 0.690 5.030 4.340 -0.000 0.000 0.269 136 L C -0.974 176.006 176.870 0.184 0.000 1.012 136 L CA -0.957 54.005 54.840 0.203 0.000 0.815 136 L CB 1.102 43.280 42.059 0.198 0.000 1.295 136 L HN 0.354 nan 8.230 nan 0.000 0.438 137 L N 2.779 124.109 121.223 0.179 0.000 2.406 137 L HA 0.505 4.845 4.340 -0.000 0.000 0.270 137 L C -1.139 175.848 176.870 0.196 0.000 0.982 137 L CA -0.359 54.587 54.840 0.177 0.000 0.843 137 L CB 2.130 44.254 42.059 0.108 0.000 1.225 137 L HN 0.428 nan 8.230 nan 0.000 0.412 138 I N 3.069 123.774 120.570 0.224 0.000 2.354 138 I HA 0.596 4.766 4.170 -0.000 0.000 0.292 138 I C 0.188 176.456 176.117 0.251 0.000 0.989 138 I CA 0.031 61.457 61.300 0.210 0.000 1.188 138 I CB 1.972 40.061 38.000 0.148 0.000 1.342 138 I HN 0.573 nan 8.210 nan 0.000 0.457 139 A N 4.454 127.414 122.820 0.232 0.000 2.331 139 A HA 0.963 5.283 4.320 -0.000 0.000 0.320 139 A C -0.118 177.622 177.584 0.260 0.000 1.138 139 A CA -0.253 51.932 52.037 0.247 0.000 0.790 139 A CB 1.149 20.276 19.000 0.213 0.000 1.206 139 A HN 0.822 nan 8.150 nan 0.000 0.470 140 G N 0.400 109.368 108.800 0.279 0.000 2.682 140 G HA2 0.620 4.580 3.960 -0.000 0.000 0.303 140 G HA3 0.620 4.580 3.960 -0.000 0.000 0.303 140 G C -1.654 173.418 174.900 0.287 0.000 1.341 140 G CA -0.362 44.891 45.100 0.255 0.000 0.784 140 G HN 1.078 nan 8.290 nan 0.000 0.497 141 H N 0.037 119.144 119.070 0.062 0.000 3.029 141 H HA 0.545 5.101 4.556 -0.000 0.000 0.358 141 H C -1.917 173.352 175.328 -0.098 0.000 1.129 141 H CA -0.324 55.654 56.048 -0.116 0.000 1.230 141 H CB 2.515 32.079 29.762 -0.330 0.000 1.827 141 H HN 0.758 nan 8.280 nan 0.000 0.530 142 D N 1.920 121.842 120.400 -0.797 0.000 2.753 142 D HA 0.098 4.738 4.640 -0.000 0.000 0.224 142 D C 0.782 176.739 176.300 -0.573 0.000 1.213 142 D CA -0.787 52.938 54.000 -0.458 0.000 0.833 142 D CB 1.733 42.433 40.800 -0.167 0.000 1.607 142 D HN 0.533 nan 8.370 nan 0.000 0.463 143 E N 0.543 120.592 120.200 -0.251 0.000 2.108 143 E HA -0.261 4.089 4.350 -0.000 0.000 0.203 143 E C 0.525 176.936 176.600 -0.315 0.000 1.022 143 E CA 1.573 57.838 56.400 -0.224 0.000 0.823 143 E CB -0.073 29.558 29.700 -0.114 0.000 0.744 143 E HN 0.588 nan 8.360 nan 0.000 0.456 144 F N -0.308 119.560 119.950 -0.137 0.000 2.776 144 F HA 0.168 4.695 4.527 -0.000 0.000 0.300 144 F C 1.657 177.403 175.800 -0.088 0.000 1.116 144 F CA 0.232 58.178 58.000 -0.089 0.000 1.375 144 F CB 0.333 39.297 39.000 -0.060 0.000 1.109 144 F HN 0.025 nan 8.300 nan 0.000 0.585 145 N N -0.790 117.905 118.700 -0.009 0.000 2.193 145 N HA 0.210 4.950 4.740 -0.000 0.000 0.210 145 N C 1.305 176.770 175.510 -0.075 0.000 1.215 145 N CA 0.849 53.893 53.050 -0.011 0.000 0.901 145 N CB 1.102 39.600 38.487 0.019 0.000 1.060 145 N HN 0.289 nan 8.380 nan 0.000 0.508 146 G N 1.688 110.336 108.800 -0.253 0.000 2.539 146 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.256 146 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.256 146 G C -0.364 174.375 174.900 -0.269 0.000 1.233 146 G CA -0.233 44.700 45.100 -0.279 0.000 0.936 146 G HN 0.154 nan 8.290 nan 0.000 0.571 147 F N -0.369 119.696 119.950 0.193 0.000 2.362 147 F HA 0.794 5.321 4.527 -0.000 0.000 0.311 147 F C 0.660 176.539 175.800 0.131 0.000 1.161 147 F CA 0.048 58.168 58.000 0.199 0.000 1.085 147 F CB 1.454 40.569 39.000 0.191 0.000 1.311 147 F HN 0.627 nan 8.300 nan 0.000 0.524 148 L N 1.321 122.549 121.223 0.008 0.000 2.705 148 L HA 0.438 4.778 4.340 -0.000 0.000 0.260 148 L C -2.212 174.628 176.870 -0.049 0.000 0.921 148 L CA -0.529 54.364 54.840 0.089 0.000 0.948 148 L CB 0.993 43.120 42.059 0.113 0.000 1.427 148 L HN 0.515 nan 8.230 nan 0.000 0.432 149 Y N 2.322 122.764 120.300 0.237 0.000 2.570 149 Y HA 0.690 5.240 4.550 -0.000 0.000 0.345 149 Y C -0.424 175.671 175.900 0.325 0.000 1.014 149 Y CA -0.438 57.831 58.100 0.282 0.000 1.063 149 Y CB 2.230 40.787 38.460 0.160 0.000 1.272 149 Y HN 0.633 nan 8.280 nan 0.000 0.477 150 Q N 1.672 121.831 119.800 0.600 0.000 2.340 150 Q HA 0.741 5.081 4.340 -0.000 0.000 0.268 150 Q C -2.089 174.091 176.000 0.299 0.000 1.031 150 Q CA -0.820 55.277 55.803 0.490 0.000 0.804 150 Q CB 1.914 31.110 28.738 0.763 0.000 1.286 150 Q HN 0.595 nan 8.270 nan 0.000 0.448 151 V N 3.648 123.684 119.914 0.203 0.000 2.444 151 V HA 0.360 4.480 4.120 -0.000 0.000 0.294 151 V C -0.719 175.448 176.094 0.123 0.000 1.022 151 V CA -0.846 61.515 62.300 0.102 0.000 0.850 151 V CB 1.736 33.592 31.823 0.056 0.000 0.992 151 V HN 0.805 nan 8.190 nan 0.000 0.426 152 D N 5.136 125.597 120.400 0.101 0.000 2.385 152 D HA 0.414 5.054 4.640 -0.000 0.000 0.254 152 D C -1.671 174.704 176.300 0.126 0.000 1.053 152 D CA -1.950 52.141 54.000 0.152 0.000 0.992 152 D CB 1.807 42.737 40.800 0.216 0.000 1.145 152 D HN 0.168 nan 8.370 nan 0.000 0.523 153 P HA -0.168 nan 4.420 nan 0.000 0.218 153 P C 1.093 178.465 177.300 0.121 0.000 1.146 153 P CA 1.482 64.671 63.100 0.148 0.000 0.820 153 P CB 0.172 31.953 31.700 0.136 0.000 0.778 154 S N -2.456 113.301 115.700 0.096 0.000 2.461 154 S HA 0.152 4.622 4.470 -0.000 0.000 0.228 154 S C 1.761 176.403 174.600 0.070 0.000 1.005 154 S CA 0.885 59.127 58.200 0.069 0.000 0.942 154 S CB -0.988 62.251 63.200 0.065 0.000 0.776 154 S HN 0.287 nan 8.310 nan 0.000 0.514 155 G N 0.235 109.080 108.800 0.076 0.000 2.184 155 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.206 155 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.206 155 G C 0.116 175.060 174.900 0.073 0.000 0.995 155 G CA -0.004 45.142 45.100 0.076 0.000 0.651 155 G HN 0.610 nan 8.290 nan 0.000 0.511 156 S N 0.406 116.103 115.700 -0.005 0.000 2.576 156 S HA 0.646 5.116 4.470 -0.000 0.000 0.276 156 S C -0.220 174.140 174.600 -0.400 0.000 1.339 156 S CA 0.429 58.520 58.200 -0.182 0.000 1.039 156 S CB 0.521 63.649 63.200 -0.119 0.000 0.902 156 S HN 1.030 nan 8.310 nan 0.000 0.516 157 Y N -0.142 119.754 120.300 -0.672 0.000 2.588 157 Y HA 0.849 5.399 4.550 -0.000 0.000 0.343 157 Y C -1.380 174.018 175.900 -0.837 0.000 1.065 157 Y CA -1.893 55.737 58.100 -0.783 0.000 1.038 157 Y CB 0.881 39.186 38.460 -0.259 0.000 1.297 157 Y HN 0.475 nan 8.280 nan 0.000 0.467 158 F N 0.197 120.320 119.950 0.288 0.000 2.619 158 F HA 0.735 5.262 4.527 -0.000 0.000 0.308 158 F C -3.087 172.678 175.800 -0.058 0.000 1.097 158 F CA -2.976 55.034 58.000 0.017 0.000 0.953 158 F CB 1.756 40.608 39.000 -0.246 0.000 1.287 158 F HN 0.286 nan 8.300 nan 0.000 0.446 159 P HA 0.294 nan 4.420 nan 0.000 0.284 159 P C -1.605 175.381 177.300 -0.524 0.000 1.253 159 P CA -0.116 62.689 63.100 -0.492 0.000 0.800 159 P CB 1.297 32.704 31.700 -0.488 0.000 0.961 160 W N 1.479 122.655 121.300 -0.207 0.000 2.962 160 W HA 0.439 5.099 4.660 -0.000 0.000 0.341 160 W C 1.386 177.753 176.519 -0.254 0.000 1.155 160 W CA -0.512 56.721 57.345 -0.188 0.000 1.165 160 W CB 1.868 31.252 29.460 -0.127 0.000 1.435 160 W HN 0.265 nan 8.180 nan 0.000 0.546 161 K N 1.235 121.579 120.400 -0.095 0.000 2.242 161 K HA 0.504 4.824 4.320 -0.000 0.000 0.200 161 K C 0.197 176.543 176.600 -0.423 0.000 1.050 161 K CA 0.657 56.667 56.287 -0.462 0.000 0.981 161 K CB 0.553 32.306 32.500 -1.245 0.000 0.795 161 K HN 0.340 nan 8.250 nan 0.000 0.477 162 A N 0.196 122.851 122.820 -0.276 0.000 2.590 162 A HA 0.553 4.873 4.320 -0.000 0.000 0.296 162 A C -0.957 176.468 177.584 -0.265 0.000 1.050 162 A CA -0.532 51.378 52.037 -0.212 0.000 0.697 162 A CB 1.779 20.626 19.000 -0.255 0.000 1.277 162 A HN -0.059 nan 8.150 nan 0.000 0.411 163 T N -0.945 113.400 114.554 -0.348 0.000 2.686 163 T HA 0.808 5.158 4.350 -0.000 0.000 0.308 163 T C -1.555 172.914 174.700 -0.384 0.000 1.667 163 T CA 0.515 62.254 62.100 -0.602 0.000 0.987 163 T CB 1.182 69.201 68.868 -1.416 0.000 1.652 163 T HN 2.531 nan 8.240 nan 0.000 0.496 164 A N 1.442 124.038 122.820 -0.373 0.000 2.556 164 A HA 0.936 5.256 4.320 -0.000 0.000 0.294 164 A C -1.124 176.342 177.584 -0.197 0.000 1.091 164 A CA -0.759 51.149 52.037 -0.216 0.000 0.704 164 A CB 1.152 20.068 19.000 -0.140 0.000 1.300 164 A HN 1.247 nan 8.150 nan 0.000 0.406 165 I N -1.906 118.587 120.570 -0.128 0.000 3.074 165 I HA 0.932 5.102 4.170 -0.000 0.000 0.310 165 I C 0.343 176.416 176.117 -0.073 0.000 1.153 165 I CA -0.394 60.855 61.300 -0.085 0.000 0.993 165 I CB 1.884 39.856 38.000 -0.046 0.000 1.237 165 I HN 2.046 nan 8.210 nan 0.000 0.443 166 G N 2.342 111.114 108.800 -0.047 0.000 2.627 166 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.214 166 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.214 166 G C 0.186 175.062 174.900 -0.040 0.000 1.331 166 G CA 0.215 45.286 45.100 -0.047 0.000 0.891 166 G HN 1.075 nan 8.290 nan 0.000 0.539 167 K N -0.412 119.964 120.400 -0.040 0.000 2.008 167 K HA -0.241 4.079 4.320 -0.000 0.000 0.231 167 K C 2.132 178.711 176.600 -0.035 0.000 1.031 167 K CA 2.626 58.893 56.287 -0.034 0.000 0.995 167 K CB -0.758 31.719 32.500 -0.038 0.000 0.747 167 K HN 1.170 nan 8.250 nan 0.000 0.447 168 G N -0.430 108.344 108.800 -0.044 0.000 3.949 168 G HA2 0.113 4.073 3.960 -0.000 0.000 0.295 168 G HA3 0.113 4.073 3.960 -0.000 0.000 0.295 168 G C 0.856 175.728 174.900 -0.046 0.000 1.286 168 G CA 0.299 45.372 45.100 -0.044 0.000 1.171 168 G HN 0.388 nan 8.290 nan 0.000 0.586 169 S N -0.331 115.339 115.700 -0.050 0.000 2.356 169 S HA -0.177 4.293 4.470 -0.000 0.000 0.223 169 S C 2.293 176.857 174.600 -0.060 0.000 1.032 169 S CA 1.353 59.513 58.200 -0.067 0.000 1.005 169 S CB -0.468 62.687 63.200 -0.074 0.000 0.867 169 S HN 0.118 nan 8.310 nan 0.000 0.449 170 V N 3.142 123.030 119.914 -0.043 0.000 2.252 170 V HA -0.223 3.897 4.120 -0.000 0.000 0.249 170 V C 3.174 179.256 176.094 -0.020 0.000 1.056 170 V CA 1.964 64.246 62.300 -0.031 0.000 1.022 170 V CB -1.734 30.076 31.823 -0.020 0.000 0.641 170 V HN 0.691 nan 8.190 nan 0.000 0.445 171 A N 0.014 122.823 122.820 -0.018 0.000 1.858 171 A HA -0.098 4.222 4.320 -0.000 0.000 0.216 171 A C 2.456 180.056 177.584 0.026 0.000 1.190 171 A CA 2.296 54.330 52.037 -0.006 0.000 0.617 171 A CB -1.015 17.967 19.000 -0.030 0.000 0.827 171 A HN 0.615 nan 8.150 nan 0.000 0.443 172 A N -0.269 122.558 122.820 0.011 0.000 1.908 172 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 172 A C 2.133 179.740 177.584 0.039 0.000 1.181 172 A CA 1.919 53.986 52.037 0.049 0.000 0.627 172 A CB -0.477 18.522 19.000 -0.001 0.000 0.818 172 A HN 0.542 nan 8.150 nan 0.000 0.445 173 K N -1.086 119.296 120.400 -0.031 0.000 2.026 173 K HA -0.116 4.204 4.320 -0.000 0.000 0.208 173 K C 2.155 178.746 176.600 -0.016 0.000 1.048 173 K CA 1.761 58.004 56.287 -0.073 0.000 0.929 173 K CB -0.544 31.884 32.500 -0.120 0.000 0.713 173 K HN 0.477 nan 8.250 nan 0.000 0.439 174 T N 1.210 115.778 114.554 0.022 0.000 2.720 174 T HA -0.171 4.179 4.350 -0.000 0.000 0.268 174 T C 1.453 176.215 174.700 0.105 0.000 1.037 174 T CA 1.288 63.419 62.100 0.052 0.000 1.144 174 T CB -0.317 68.584 68.868 0.055 0.000 0.864 174 T HN 0.174 nan 8.240 nan 0.000 0.444 175 F N 1.351 121.285 119.950 -0.027 0.000 2.234 175 F HA 0.109 4.636 4.527 -0.000 0.000 0.299 175 F C 1.788 177.589 175.800 0.002 0.000 1.087 175 F CA 0.640 58.629 58.000 -0.018 0.000 1.340 175 F CB -0.490 38.489 39.000 -0.036 0.000 1.031 175 F HN 0.089 nan 8.300 nan 0.000 0.500 176 L N -0.205 120.935 121.223 -0.138 0.000 2.109 176 L HA -0.146 4.194 4.340 -0.000 0.000 0.207 176 L C 2.268 179.084 176.870 -0.091 0.000 1.086 176 L CA 1.272 55.999 54.840 -0.188 0.000 0.760 176 L CB -0.687 41.316 42.059 -0.094 0.000 0.910 176 L HN 0.087 nan 8.230 nan 0.000 0.437 177 E N 0.298 120.473 120.200 -0.041 0.000 2.204 177 E HA -0.233 4.117 4.350 -0.000 0.000 0.195 177 E C 2.034 178.649 176.600 0.024 0.000 0.990 177 E CA 0.998 57.410 56.400 0.020 0.000 0.821 177 E CB 0.002 29.714 29.700 0.020 0.000 0.750 177 E HN 0.460 nan 8.360 nan 0.000 0.477 178 K N 0.211 120.585 120.400 -0.044 0.000 2.116 178 K HA 0.013 4.333 4.320 -0.000 0.000 0.203 178 K C 1.891 178.441 176.600 -0.083 0.000 1.052 178 K CA 0.635 56.895 56.287 -0.045 0.000 0.952 178 K CB 0.243 32.726 32.500 -0.029 0.000 0.729 178 K HN -0.038 nan 8.250 nan 0.000 0.446 179 R N -0.790 119.599 120.500 -0.184 0.000 2.312 179 R HA 0.045 4.385 4.340 -0.000 0.000 0.205 179 R C 0.142 176.406 176.300 -0.061 0.000 0.904 179 R CA 0.032 56.031 56.100 -0.169 0.000 1.052 179 R CB -0.207 29.885 30.300 -0.346 0.000 1.014 179 R HN 0.146 nan 8.270 nan 0.000 0.503 180 W N 3.562 124.783 121.300 -0.133 0.000 2.315 180 W HA 0.183 4.843 4.660 -0.000 0.000 0.316 180 W C -0.259 176.231 176.519 -0.048 0.000 1.211 180 W CA -0.050 57.246 57.345 -0.080 0.000 1.201 180 W CB 0.668 30.091 29.460 -0.063 0.000 1.184 180 W HN 0.136 nan 8.180 nan 0.000 0.544 181 N N 1.673 119.725 118.700 -1.079 0.000 2.591 181 N HA 0.197 4.937 4.740 -0.000 0.000 0.263 181 N C -0.735 173.798 175.510 -1.628 0.000 1.308 181 N CA -0.794 51.671 53.050 -0.976 0.000 0.837 181 N CB 1.237 39.462 38.487 -0.437 0.000 1.548 181 N HN 0.315 nan 8.380 nan 0.000 0.493 182 D N -0.942 118.871 120.400 -0.979 0.000 2.395 182 D HA 0.002 4.642 4.640 -0.000 0.000 0.250 182 D C -0.232 175.874 176.300 -0.323 0.000 1.203 182 D CA 0.335 53.997 54.000 -0.564 0.000 0.872 182 D CB -0.197 40.552 40.800 -0.085 0.000 0.941 182 D HN 0.769 nan 8.370 nan 0.000 0.504 183 E N -0.418 119.554 120.200 -0.380 0.000 2.715 183 E HA 0.178 4.528 4.350 -0.000 0.000 0.224 183 E C 0.144 176.613 176.600 -0.218 0.000 0.962 183 E CA -0.388 55.878 56.400 -0.223 0.000 1.145 183 E CB 0.800 30.398 29.700 -0.169 0.000 1.083 183 E HN 0.254 nan 8.360 nan 0.000 0.506 184 L N 2.265 123.303 121.223 -0.307 0.000 2.490 184 L HA 0.049 4.389 4.340 -0.000 0.000 0.274 184 L C 0.870 177.652 176.870 -0.147 0.000 1.201 184 L CA 0.488 55.189 54.840 -0.231 0.000 0.869 184 L CB 0.225 42.115 42.059 -0.282 0.000 1.123 184 L HN 0.118 nan 8.230 nan 0.000 0.484 185 E N 1.915 122.048 120.200 -0.112 0.000 2.280 185 E HA 0.052 4.402 4.350 -0.000 0.000 0.264 185 E C 0.586 177.132 176.600 -0.090 0.000 1.064 185 E CA -0.641 55.703 56.400 -0.093 0.000 0.900 185 E CB 1.523 31.177 29.700 -0.076 0.000 1.123 185 E HN 0.459 nan 8.360 nan 0.000 0.418 186 L N 2.689 123.850 121.223 -0.103 0.000 2.013 186 L HA -0.193 4.147 4.340 -0.000 0.000 0.212 186 L C 1.919 178.754 176.870 -0.058 0.000 1.073 186 L CA 1.930 56.708 54.840 -0.102 0.000 0.753 186 L CB -0.489 41.493 42.059 -0.130 0.000 0.890 186 L HN 0.539 nan 8.230 nan 0.000 0.432 187 E N -0.097 120.073 120.200 -0.049 0.000 2.118 187 E HA -0.211 4.139 4.350 -0.000 0.000 0.195 187 E C 1.886 178.490 176.600 0.006 0.000 0.992 187 E CA 1.372 57.757 56.400 -0.025 0.000 0.804 187 E CB -0.335 29.343 29.700 -0.037 0.000 0.741 187 E HN 0.618 nan 8.360 nan 0.000 0.458 188 D N 0.556 120.948 120.400 -0.013 0.000 2.097 188 D HA -0.114 4.526 4.640 -0.000 0.000 0.195 188 D C 1.877 178.209 176.300 0.053 0.000 0.989 188 D CA 1.466 55.474 54.000 0.014 0.000 0.827 188 D CB -0.332 40.442 40.800 -0.042 0.000 0.966 188 D HN 0.153 nan 8.370 nan 0.000 0.456 189 A N 1.063 123.890 122.820 0.012 0.000 1.902 189 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 189 A C 2.398 180.008 177.584 0.044 0.000 1.181 189 A CA 0.914 52.969 52.037 0.030 0.000 0.623 189 A CB -0.705 18.307 19.000 0.020 0.000 0.818 189 A HN 0.189 nan 8.150 nan 0.000 0.443 190 I N -1.283 119.311 120.570 0.039 0.000 2.179 190 I HA -0.287 3.883 4.170 -0.000 0.000 0.242 190 I C 2.549 178.716 176.117 0.083 0.000 1.088 190 I CA 2.046 63.372 61.300 0.042 0.000 1.357 190 I CB -0.773 37.243 38.000 0.026 0.000 1.051 190 I HN 0.570 nan 8.210 nan 0.000 0.409 191 H N 1.721 120.800 119.070 0.015 0.000 2.290 191 H HA -0.163 4.393 4.556 -0.000 0.000 0.298 191 H C 2.162 177.530 175.328 0.066 0.000 1.087 191 H CA 1.999 58.069 56.048 0.037 0.000 1.291 191 H CB -0.168 29.605 29.762 0.019 0.000 1.369 191 H HN 0.197 nan 8.280 nan 0.000 0.492 192 I N 0.250 120.820 120.570 -0.000 0.000 2.335 192 I HA -0.259 3.911 4.170 -0.000 0.000 0.251 192 I C 2.660 178.781 176.117 0.007 0.000 1.129 192 I CA 1.037 62.309 61.300 -0.046 0.000 1.402 192 I CB -0.888 37.099 38.000 -0.022 0.000 1.069 192 I HN 0.447 nan 8.210 nan 0.000 0.424 193 A N 1.446 124.284 122.820 0.029 0.000 1.877 193 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 193 A C 2.331 179.968 177.584 0.087 0.000 1.186 193 A CA 1.264 53.334 52.037 0.053 0.000 0.620 193 A CB -0.790 18.235 19.000 0.042 0.000 0.822 193 A HN 0.366 nan 8.150 nan 0.000 0.443 194 L N -0.603 120.669 121.223 0.082 0.000 2.046 194 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 194 L C 2.563 179.533 176.870 0.167 0.000 1.077 194 L CA 1.047 55.998 54.840 0.184 0.000 0.747 194 L CB -0.565 41.578 42.059 0.139 0.000 0.896 194 L HN 0.378 nan 8.230 nan 0.000 0.432 195 L N -0.954 120.287 121.223 0.030 0.000 2.056 195 L HA -0.172 4.168 4.340 -0.000 0.000 0.207 195 L C 2.615 179.516 176.870 0.052 0.000 1.078 195 L CA 1.444 56.294 54.840 0.016 0.000 0.749 195 L CB -0.886 41.223 42.059 0.084 0.000 0.901 195 L HN 0.254 nan 8.230 nan 0.000 0.433 196 T N 0.122 114.819 114.554 0.238 0.000 2.821 196 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 196 T C 1.824 176.542 174.700 0.029 0.000 1.046 196 T CA 1.040 63.287 62.100 0.246 0.000 1.139 196 T CB -0.187 68.843 68.868 0.271 0.000 0.871 196 T HN 0.063 nan 8.240 nan 0.000 0.454 197 L N 1.213 122.464 121.223 0.046 0.000 2.217 197 L HA 0.146 4.486 4.340 -0.000 0.000 0.211 197 L C 2.301 179.065 176.870 -0.177 0.000 1.107 197 L CA 1.555 56.421 54.840 0.042 0.000 0.783 197 L CB -0.487 41.707 42.059 0.225 0.000 0.919 197 L HN 0.086 nan 8.230 nan 0.000 0.442 198 K N -0.698 119.416 120.400 -0.477 0.000 2.097 198 K HA -0.171 4.149 4.320 -0.000 0.000 0.206 198 K C 1.670 177.945 176.600 -0.541 0.000 1.049 198 K CA 1.213 56.893 56.287 -1.011 0.000 0.933 198 K CB 0.116 32.057 32.500 -0.932 0.000 0.717 198 K HN 0.264 nan 8.250 nan 0.000 0.442 199 E N 0.704 120.684 120.200 -0.367 0.000 2.268 199 E HA -0.035 4.315 4.350 -0.000 0.000 0.195 199 E C 0.651 177.131 176.600 -0.201 0.000 0.995 199 E CA 0.421 56.651 56.400 -0.283 0.000 0.836 199 E CB 0.077 29.599 29.700 -0.296 0.000 0.763 199 E HN 0.180 nan 8.360 nan 0.000 0.491 203 E N 2.328 122.508 120.200 -0.033 0.000 2.030 203 E HA 0.203 4.553 4.350 -0.000 0.000 0.189 203 E C 1.530 178.122 176.600 -0.015 0.000 0.974 203 E CA 1.476 57.857 56.400 -0.032 0.000 0.807 203 E CB -0.015 29.672 29.700 -0.022 0.000 0.771 203 E HN 0.859 nan 8.360 nan 0.000 0.451 204 G N 0.452 109.259 108.800 0.011 0.000 3.137 204 G HA2 0.075 4.035 3.960 -0.000 0.000 0.163 204 G HA3 0.075 4.035 3.960 -0.000 0.000 0.163 204 G C -0.215 174.720 174.900 0.059 0.000 1.602 204 G CA -0.529 44.586 45.100 0.025 0.000 1.067 204 G HN -0.056 nan 8.290 nan 0.000 0.568 205 E N -0.125 120.113 120.200 0.064 0.000 2.452 205 E HA 0.078 4.428 4.350 -0.000 0.000 0.261 205 E C -1.427 175.273 176.600 0.166 0.000 0.987 205 E CA 0.236 56.688 56.400 0.087 0.000 0.926 205 E CB 1.078 30.806 29.700 0.047 0.000 0.934 205 E HN 0.173 nan 8.360 nan 0.000 0.452 206 F N 4.815 124.755 119.950 -0.017 0.000 2.564 206 F HA 0.208 4.735 4.527 -0.000 0.000 0.368 206 F C -0.552 175.240 175.800 -0.014 0.000 1.127 206 F CA -0.695 57.294 58.000 -0.019 0.000 1.170 206 F CB 0.121 39.106 39.000 -0.025 0.000 1.397 206 F HN 0.403 nan 8.300 nan 0.000 0.493 207 N N 0.525 119.057 118.700 -0.280 0.000 3.316 207 N HA 0.443 5.183 4.740 -0.000 0.000 0.300 207 N C 0.660 176.010 175.510 -0.267 0.000 1.567 207 N CA -0.589 52.305 53.050 -0.260 0.000 0.821 207 N CB 0.463 38.888 38.487 -0.103 0.000 1.748 207 N HN 0.154 nan 8.380 nan 0.000 0.603 208 G N -1.657 107.036 108.800 -0.178 0.000 2.708 208 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.210 208 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.210 208 G C -0.314 174.528 174.900 -0.096 0.000 1.141 208 G CA 0.419 45.436 45.100 -0.139 0.000 0.788 208 G HN 0.631 nan 8.290 nan 0.000 0.531 209 D N 0.515 120.863 120.400 -0.086 0.000 2.559 209 D HA 0.170 4.810 4.640 -0.000 0.000 0.234 209 D C 0.562 176.835 176.300 -0.045 0.000 1.226 209 D CA -0.629 53.341 54.000 -0.050 0.000 0.830 209 D CB 0.707 41.487 40.800 -0.033 0.000 1.028 209 D HN 0.038 nan 8.370 nan 0.000 0.492 210 I N 1.694 122.194 120.570 -0.116 0.000 3.167 210 I HA -0.327 3.843 4.170 -0.000 0.000 0.304 210 I C 0.793 176.863 176.117 -0.079 0.000 0.993 210 I CA 1.068 62.299 61.300 -0.116 0.000 2.096 210 I CB 0.140 37.984 38.000 -0.259 0.000 0.994 210 I HN 0.093 nan 8.210 nan 0.000 0.408 211 E N 5.682 125.855 120.200 -0.045 0.000 2.199 211 E HA 0.764 5.114 4.350 -0.000 0.000 0.265 211 E C -1.429 175.159 176.600 -0.021 0.000 0.882 211 E CA -0.839 55.548 56.400 -0.021 0.000 0.759 211 E CB 1.362 31.067 29.700 0.008 0.000 1.148 211 E HN 0.549 nan 8.360 nan 0.000 0.412 212 L N 3.250 124.457 121.223 -0.028 0.000 2.482 212 L HA 0.860 5.200 4.340 -0.000 0.000 0.263 212 L C -1.728 175.102 176.870 -0.067 0.000 0.957 212 L CA -0.421 54.397 54.840 -0.036 0.000 0.836 212 L CB 1.820 43.852 42.059 -0.045 0.000 1.324 212 L HN 0.724 nan 8.230 nan 0.000 0.406 213 A N 4.862 127.628 122.820 -0.090 0.000 2.515 213 A HA 0.887 5.207 4.320 -0.000 0.000 0.296 213 A C -1.300 176.155 177.584 -0.215 0.000 1.094 213 A CA -0.612 51.286 52.037 -0.231 0.000 0.718 213 A CB 1.843 20.644 19.000 -0.331 0.000 1.307 213 A HN 0.766 nan 8.150 nan 0.000 0.408 214 I N -1.650 118.733 120.570 -0.311 0.000 3.042 214 I HA 0.704 4.874 4.170 -0.000 0.000 0.310 214 I C -1.610 174.409 176.117 -0.165 0.000 1.117 214 I CA -1.100 60.092 61.300 -0.179 0.000 1.003 214 I CB 2.068 39.987 38.000 -0.134 0.000 1.228 214 I HN 0.348 nan 8.210 nan 0.000 0.443 215 I N 3.145 123.711 120.570 -0.007 0.000 2.420 215 I HA 0.625 4.795 4.170 -0.000 0.000 0.282 215 I C 0.441 176.650 176.117 0.154 0.000 1.019 215 I CA -0.007 61.384 61.300 0.151 0.000 1.130 215 I CB 0.374 38.569 38.000 0.324 0.000 1.262 215 I HN 1.010 nan 8.210 nan 0.000 0.454 216 G N 5.602 114.477 108.800 0.125 0.000 3.366 216 G HA2 0.298 4.258 3.960 -0.000 0.000 0.179 216 G HA3 0.298 4.258 3.960 -0.000 0.000 0.179 216 G C -0.664 174.312 174.900 0.126 0.000 1.143 216 G CA -0.196 44.954 45.100 0.083 0.000 0.810 216 G HN 0.361 nan 8.290 nan 0.000 0.697 217 D N 0.782 121.210 120.400 0.048 0.000 2.357 217 D HA 0.468 5.108 4.640 -0.000 0.000 0.242 217 D C 1.030 177.337 176.300 0.012 0.000 1.153 217 D CA 1.337 55.351 54.000 0.025 0.000 0.918 217 D CB 0.703 41.510 40.800 0.012 0.000 1.181 217 D HN 0.948 nan 8.370 nan 0.000 0.435 218 G N 1.464 110.293 108.800 0.047 0.000 2.955 218 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.604 218 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.604 218 G C -2.504 172.427 174.900 0.051 0.000 1.572 218 G CA -0.935 44.193 45.100 0.048 0.000 1.016 218 G HN 0.441 nan 8.290 nan 0.000 0.569 219 P HA 0.230 nan 4.420 nan 0.000 0.271 219 P C 0.464 177.814 177.300 0.084 0.000 1.218 219 P CA -0.221 62.920 63.100 0.069 0.000 0.780 219 P CB 1.011 32.763 31.700 0.085 0.000 0.901 220 R N 0.993 121.554 120.500 0.102 0.000 2.254 220 R HA 0.155 4.495 4.340 -0.000 0.000 0.195 220 R C 0.761 177.143 176.300 0.137 0.000 0.957 220 R CA 0.008 56.167 56.100 0.098 0.000 1.024 220 R CB -0.100 30.249 30.300 0.083 0.000 0.952 220 R HN 0.452 nan 8.270 nan 0.000 0.484 221 F N 1.974 121.944 119.950 0.033 0.000 2.427 221 F HA 0.249 4.776 4.527 -0.000 0.000 0.352 221 F C -0.022 175.793 175.800 0.025 0.000 1.100 221 F CA -0.128 57.894 58.000 0.036 0.000 1.191 221 F CB 0.521 39.532 39.000 0.019 0.000 1.128 221 F HN -0.279 nan 8.300 nan 0.000 0.533 222 R N 6.205 126.311 120.500 -0.657 0.000 2.522 222 R HA 0.218 4.558 4.340 -0.000 0.000 0.283 222 R C -1.462 174.508 176.300 -0.551 0.000 1.074 222 R CA -0.913 54.947 56.100 -0.401 0.000 0.925 222 R CB 1.449 31.658 30.300 -0.152 0.000 1.205 222 R HN 0.751 nan 8.270 nan 0.000 0.436 223 K N 5.174 125.379 120.400 -0.324 0.000 2.276 223 K HA 0.280 4.600 4.320 -0.000 0.000 0.283 223 K C -0.296 176.241 176.600 -0.105 0.000 1.044 223 K CA -0.381 55.794 56.287 -0.186 0.000 0.944 223 K CB 0.719 33.234 32.500 0.025 0.000 1.012 223 K HN 0.509 nan 8.250 nan 0.000 0.472 224 L N 3.129 124.294 121.223 -0.097 0.000 2.436 224 L HA 0.149 4.489 4.340 -0.000 0.000 0.265 224 L C 0.998 177.843 176.870 -0.042 0.000 1.168 224 L CA -0.418 54.382 54.840 -0.067 0.000 0.815 224 L CB 1.047 43.065 42.059 -0.068 0.000 1.109 224 L HN 0.808 nan 8.230 nan 0.000 0.462 225 T N -2.017 112.517 114.554 -0.034 0.000 2.899 225 T HA 0.070 4.420 4.350 -0.000 0.000 0.284 225 T C 1.155 175.835 174.700 -0.034 0.000 1.004 225 T CA -0.232 61.853 62.100 -0.025 0.000 1.043 225 T CB 1.663 70.520 68.868 -0.018 0.000 1.013 225 T HN 0.619 nan 8.240 nan 0.000 0.518 226 S N 0.418 116.099 115.700 -0.032 0.000 2.365 226 S HA -0.251 4.219 4.470 -0.000 0.000 0.225 226 S C 2.051 176.624 174.600 -0.045 0.000 1.039 226 S CA 2.076 60.250 58.200 -0.044 0.000 1.033 226 S CB -0.774 62.405 63.200 -0.034 0.000 0.887 226 S HN 0.853 nan 8.310 nan 0.000 0.447 227 Q N 1.053 120.834 119.800 -0.032 0.000 2.084 227 Q HA -0.092 4.248 4.340 -0.000 0.000 0.202 227 Q C 1.897 177.879 176.000 -0.031 0.000 0.978 227 Q CA 2.217 58.002 55.803 -0.028 0.000 0.844 227 Q CB -0.534 28.192 28.738 -0.020 0.000 0.898 227 Q HN 0.733 nan 8.270 nan 0.000 0.426 228 E N -0.286 119.895 120.200 -0.032 0.000 2.153 228 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 228 E C 1.956 178.534 176.600 -0.038 0.000 0.988 228 E CA 1.200 57.581 56.400 -0.032 0.000 0.811 228 E CB -0.143 29.537 29.700 -0.034 0.000 0.746 228 E HN 0.468 nan 8.360 nan 0.000 0.466 229 I N 1.480 122.018 120.570 -0.053 0.000 2.193 229 I HA -0.226 3.944 4.170 -0.000 0.000 0.240 229 I C 1.976 178.051 176.117 -0.069 0.000 1.084 229 I CA 0.789 62.045 61.300 -0.072 0.000 1.365 229 I CB -0.572 37.362 38.000 -0.111 0.000 1.064 229 I HN 0.099 nan 8.210 nan 0.000 0.410 230 N N 1.337 119.997 118.700 -0.067 0.000 2.104 230 N HA -0.196 4.544 4.740 -0.000 0.000 0.190 230 N C 1.400 176.895 175.510 -0.024 0.000 1.024 230 N CA 1.509 54.528 53.050 -0.052 0.000 0.853 230 N CB -0.521 37.940 38.487 -0.043 0.000 1.008 230 N HN 0.360 nan 8.380 nan 0.000 0.424 231 D N 0.823 121.211 120.400 -0.020 0.000 2.133 231 D HA -0.143 4.497 4.640 -0.000 0.000 0.195 231 D C 1.837 178.138 176.300 0.002 0.000 0.997 231 D CA 1.002 54.996 54.000 -0.009 0.000 0.840 231 D CB -0.162 40.631 40.800 -0.012 0.000 0.947 231 D HN 0.356 nan 8.370 nan 0.000 0.452 232 R N -0.081 120.422 120.500 0.005 0.000 2.240 232 R HA 0.137 4.477 4.340 -0.000 0.000 0.203 232 R C 2.331 178.670 176.300 0.065 0.000 1.011 232 R CA 0.037 56.157 56.100 0.034 0.000 1.007 232 R CB 0.045 30.366 30.300 0.036 0.000 0.911 232 R HN 0.211 nan 8.270 nan 0.000 0.468 233 L N 0.477 121.721 121.223 0.036 0.000 2.313 233 L HA -0.077 4.263 4.340 -0.000 0.000 0.214 233 L C 1.592 178.506 176.870 0.074 0.000 1.119 233 L CA 1.104 55.981 54.840 0.062 0.000 0.809 233 L CB -0.082 41.983 42.059 0.010 0.000 0.933 233 L HN 0.205 nan 8.230 nan 0.000 0.449 234 E N 0.197 120.426 120.200 0.048 0.000 2.285 234 E HA -0.066 4.284 4.350 -0.000 0.000 0.194 234 E C 1.617 178.247 176.600 0.049 0.000 0.997 234 E CA 0.752 57.177 56.400 0.041 0.000 0.845 234 E CB 0.068 29.782 29.700 0.022 0.000 0.782 234 E HN 0.400 nan 8.360 nan 0.000 0.491 235 A N 1.173 124.029 122.820 0.060 0.000 2.462 235 A HA 0.113 4.433 4.320 -0.000 0.000 0.261 235 A C 0.633 178.298 177.584 0.135 0.000 1.323 235 A CA -0.290 51.780 52.037 0.054 0.000 0.913 235 A CB 0.031 19.038 19.000 0.011 0.000 1.028 235 A HN 0.093 nan 8.150 nan 0.000 0.511 236 L N 0.000 121.322 121.223 0.165 0.000 2.949 236 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 236 L CA 0.000 54.973 54.840 0.222 0.000 0.813 236 L CB 0.000 42.151 42.059 0.154 0.000 0.961 236 L HN 0.000 nan 8.230 nan 0.000 0.502