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 3bla_1_B DATA FIRST_RESID 40 DATA SEQUENCE VRLPFSGFRL QKVLRESARD KIIFLHGKVN XXXXXXXXED AVVILEKTPF DATA SEQUENCE QVEQVAQLLT GSPELQLQFS NDIYSTYHLF PPRQLNDVKT TVVYPATEKH DATA SEQUENCE LQKYLRQDLR LIRETGDDYR NITLPHLESQ SLSIQWVYNI LDKKAEADRI DATA SEQUENCE VFENPDPSDG FVLIPDLKWN QQQLDDLYLI AICHRRGIRS LRDLTPEHLP DATA SEQUENCE LLRNILHQGQ EAILQRYRMK GDHLRVYLHY LPSYYHLHVH FTALGFEAPG DATA SEQUENCE SGVERAHLLA EVIENLECDP RHYQQRTLTF ALRADDPLLK LLQEAQQ 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 40 V HA 0.000 nan 4.120 nan 0.000 0.244 40 V C 0.000 176.056 176.094 -0.063 0.000 1.182 40 V CA 0.000 62.272 62.300 -0.047 0.000 1.235 40 V CB 0.000 31.801 31.823 -0.036 0.000 1.184 41 R N -0.065 120.388 120.500 -0.078 0.000 2.710 41 R HA 0.723 4.961 4.340 -0.171 0.000 0.270 41 R C -1.581 174.623 176.300 -0.161 0.000 1.021 41 R CA -0.966 55.066 56.100 -0.112 0.000 0.889 41 R CB 2.461 32.705 30.300 -0.093 0.000 1.243 41 R HN 0.101 nan 8.270 nan 0.000 0.464 42 L N 2.073 123.136 121.223 -0.267 0.000 2.349 42 L HA 0.294 4.531 4.340 -0.171 0.000 0.275 42 L C -1.548 175.065 176.870 -0.428 0.000 1.115 42 L CA -1.248 53.316 54.840 -0.460 0.000 0.820 42 L CB 0.447 41.990 42.059 -0.859 0.000 1.135 42 L HN 0.431 nan 8.230 nan 0.000 0.445 43 P HA -0.018 nan 4.420 nan 0.000 0.251 43 P C -0.828 176.534 177.300 0.104 0.000 1.251 43 P CA 0.636 63.742 63.100 0.010 0.000 0.763 43 P CB -0.259 31.583 31.700 0.236 0.000 1.067 44 F N -3.334 116.593 119.950 -0.038 0.000 2.950 44 F HA 0.752 5.176 4.527 -0.172 0.000 0.327 44 F C -0.752 175.008 175.800 -0.066 0.000 1.197 44 F CA -1.674 56.246 58.000 -0.132 0.000 0.954 44 F CB 0.422 39.116 39.000 -0.509 0.000 1.442 44 F HN -0.307 nan 8.300 nan 0.000 0.509 45 S N -1.218 114.673 115.700 0.318 0.000 2.549 45 S HA 0.631 4.998 4.470 -0.171 0.000 0.280 45 S C -0.112 174.621 174.600 0.221 0.000 1.109 45 S CA -0.477 57.834 58.200 0.183 0.000 0.905 45 S CB 0.982 64.239 63.200 0.095 0.000 1.081 45 S HN 2.385 nan 8.310 nan 0.000 0.477 46 G N 1.294 110.196 108.800 0.170 0.000 2.367 46 G HA2 -0.241 3.616 3.960 -0.171 0.000 0.295 46 G HA3 -0.241 3.616 3.960 -0.171 0.000 0.295 46 G C -0.339 174.655 174.900 0.156 0.000 1.019 46 G CA -0.179 44.999 45.100 0.130 0.000 1.224 46 G HN 1.075 nan 8.290 nan 0.000 0.510 47 F N 1.511 121.540 119.950 0.132 0.000 2.563 47 F HA 0.542 4.966 4.527 -0.172 0.000 0.363 47 F C 0.897 176.708 175.800 0.019 0.000 1.123 47 F CA 0.136 58.200 58.000 0.106 0.000 1.307 47 F CB 0.648 39.770 39.000 0.202 0.000 1.115 47 F HN 0.459 nan 8.300 nan 0.000 0.592 48 R N 7.354 127.455 120.500 -0.664 0.000 2.542 48 R HA 0.236 4.474 4.340 -0.171 0.000 0.284 48 R C -2.281 173.678 176.300 -0.568 0.000 1.167 48 R CA -0.908 54.959 56.100 -0.389 0.000 1.000 48 R CB 1.028 31.198 30.300 -0.216 0.000 1.229 48 R HN 0.742 nan 8.270 nan 0.000 0.416 49 L N 4.695 125.731 121.223 -0.312 0.000 2.500 49 L HA 0.125 4.362 4.340 -0.171 0.000 0.272 49 L C 1.191 177.921 176.870 -0.234 0.000 1.149 49 L CA 0.714 55.416 54.840 -0.230 0.000 0.897 49 L CB 0.983 43.042 42.059 0.001 0.000 1.178 49 L HN 0.677 nan 8.230 nan 0.000 0.473 50 Q N 3.431 123.027 119.800 -0.340 0.000 2.089 50 Q HA 0.084 4.321 4.340 -0.171 0.000 0.195 50 Q C 0.069 175.994 176.000 -0.124 0.000 0.963 50 Q CA 0.969 56.594 55.803 -0.297 0.000 0.834 50 Q CB 0.360 28.747 28.738 -0.585 0.000 0.906 50 Q HN 0.670 nan 8.270 nan 0.000 0.452 51 K N -0.479 119.886 120.400 -0.058 0.000 2.569 51 K HA 0.250 4.467 4.320 -0.171 0.000 0.259 51 K C -1.546 175.131 176.600 0.129 0.000 0.932 51 K CA -0.281 56.046 56.287 0.067 0.000 0.833 51 K CB 2.103 34.687 32.500 0.140 0.000 1.340 51 K HN -0.216 nan 8.250 nan 0.000 0.429 52 V N 6.730 126.713 119.914 0.115 0.000 2.352 52 V HA 0.064 4.082 4.120 -0.171 0.000 0.253 52 V C 1.479 177.663 176.094 0.149 0.000 1.083 52 V CA 0.007 62.390 62.300 0.139 0.000 0.993 52 V CB 0.282 32.171 31.823 0.109 0.000 1.111 52 V HN 0.817 nan 8.190 nan 0.000 0.490 53 L N 3.462 124.801 121.223 0.192 0.000 2.079 53 L HA -0.015 4.222 4.340 -0.171 0.000 0.210 53 L C 1.377 178.322 176.870 0.124 0.000 1.081 53 L CA 1.542 56.484 54.840 0.170 0.000 0.752 53 L CB -0.113 42.078 42.059 0.221 0.000 0.896 53 L HN 0.587 nan 8.230 nan 0.000 0.433 54 R N -0.238 120.365 120.500 0.172 0.000 2.664 54 R HA 0.267 4.504 4.340 -0.171 0.000 0.260 54 R C -1.876 174.565 176.300 0.235 0.000 1.062 54 R CA -0.512 55.672 56.100 0.141 0.000 0.902 54 R CB 1.891 32.178 30.300 -0.020 0.000 1.258 54 R HN 0.063 nan 8.270 nan 0.000 0.465 55 E N 0.685 120.985 120.200 0.166 0.000 2.356 55 E HA 0.409 4.656 4.350 -0.171 0.000 0.275 55 E C -1.626 175.046 176.600 0.119 0.000 0.904 55 E CA -0.779 55.712 56.400 0.153 0.000 0.757 55 E CB 2.277 32.038 29.700 0.103 0.000 1.232 55 E HN 0.292 nan 8.360 nan 0.000 0.442 56 S N 1.112 116.879 115.700 0.112 0.000 2.652 56 S HA 0.542 4.910 4.470 -0.171 0.000 0.252 56 S C 0.365 174.999 174.600 0.057 0.000 1.219 56 S CA -0.025 58.224 58.200 0.083 0.000 1.151 56 S CB 0.379 63.641 63.200 0.103 0.000 1.080 56 S HN 0.803 nan 8.310 nan 0.000 0.481 57 A N 4.438 127.284 122.820 0.043 0.000 2.024 57 A HA -0.067 4.150 4.320 -0.171 0.000 0.220 57 A C 2.080 179.679 177.584 0.026 0.000 1.164 57 A CA 1.190 53.245 52.037 0.030 0.000 0.643 57 A CB -0.315 18.701 19.000 0.027 0.000 0.806 57 A HN 0.768 nan 8.150 nan 0.000 0.451 58 R N -0.809 119.708 120.500 0.028 0.000 2.161 58 R HA -0.062 4.176 4.340 -0.171 0.000 0.213 58 R C 0.367 176.685 176.300 0.030 0.000 1.055 58 R CA 1.260 57.375 56.100 0.026 0.000 0.996 58 R CB 0.015 30.328 30.300 0.021 0.000 0.901 58 R HN 0.388 nan 8.270 nan 0.000 0.456 59 D N 0.416 120.839 120.400 0.038 0.000 2.360 59 D HA 0.003 4.541 4.640 -0.171 0.000 0.210 59 D C -0.201 176.109 176.300 0.017 0.000 1.047 59 D CA 0.259 54.282 54.000 0.038 0.000 0.854 59 D CB 0.470 41.308 40.800 0.064 0.000 0.936 59 D HN -0.055 nan 8.370 nan 0.000 0.514 60 K N 0.405 120.812 120.400 0.012 0.000 3.244 60 K HA -0.207 4.010 4.320 -0.171 0.000 0.270 60 K C -0.163 176.423 176.600 -0.023 0.000 1.016 60 K CA 0.314 56.595 56.287 -0.010 0.000 0.754 60 K CB -2.175 30.303 32.500 -0.035 0.000 1.326 60 K HN 0.385 nan 8.250 nan 0.000 0.465 61 I N 0.531 121.101 120.570 0.001 0.000 2.656 61 I HA 0.528 4.595 4.170 -0.171 0.000 0.292 61 I C -0.554 175.569 176.117 0.010 0.000 1.144 61 I CA -1.417 59.864 61.300 -0.032 0.000 1.038 61 I CB 1.576 39.568 38.000 -0.014 0.000 1.244 61 I HN 0.277 nan 8.210 nan 0.000 0.420 62 I N 2.931 123.453 120.570 -0.079 0.000 2.582 62 I HA 0.542 4.609 4.170 -0.171 0.000 0.292 62 I C -1.824 174.212 176.117 -0.135 0.000 1.066 62 I CA -0.569 60.736 61.300 0.009 0.000 1.053 62 I CB 2.113 40.122 38.000 0.015 0.000 1.241 62 I HN 0.327 nan 8.210 nan 0.000 0.421 63 F N 5.829 125.768 119.950 -0.017 0.000 2.402 63 F HA 0.583 5.007 4.527 -0.171 0.000 0.355 63 F C -0.312 175.506 175.800 0.030 0.000 1.123 63 F CA -0.558 57.410 58.000 -0.053 0.000 1.021 63 F CB 1.648 40.598 39.000 -0.083 0.000 1.160 63 F HN 0.268 nan 8.300 nan 0.000 0.451 64 L N 3.966 125.296 121.223 0.177 0.000 2.305 64 L HA 0.361 4.598 4.340 -0.171 0.000 0.284 64 L C -0.106 176.969 176.870 0.341 0.000 1.013 64 L CA -0.613 54.380 54.840 0.255 0.000 0.819 64 L CB 1.426 43.649 42.059 0.273 0.000 1.227 64 L HN 0.636 nan 8.230 nan 0.000 0.417 65 H N 2.921 122.096 119.070 0.174 0.000 2.668 65 H HA 0.517 4.969 4.556 -0.172 0.000 0.303 65 H C -0.398 174.919 175.328 -0.020 0.000 1.074 65 H CA -0.523 55.586 56.048 0.101 0.000 1.406 65 H CB 1.224 31.028 29.762 0.071 0.000 1.442 65 H HN 0.731 nan 8.280 nan 0.000 0.482 66 G N 4.541 113.280 108.800 -0.102 0.000 2.563 66 G HA2 0.251 4.108 3.960 -0.171 0.000 0.302 66 G HA3 0.251 4.108 3.960 -0.171 0.000 0.302 66 G C -1.136 173.376 174.900 -0.647 0.000 1.301 66 G CA -0.823 43.770 45.100 -0.845 0.000 0.965 66 G HN 0.452 nan 8.290 nan 0.000 0.480 67 K N -0.367 119.636 120.400 -0.661 0.000 2.090 67 K HA 0.683 4.900 4.320 -0.171 0.000 0.249 67 K C 0.023 176.367 176.600 -0.426 0.000 0.995 67 K CA -0.506 55.531 56.287 -0.417 0.000 0.914 67 K CB 1.923 34.244 32.500 -0.298 0.000 1.057 67 K HN 0.819 nan 8.250 nan 0.000 0.462 68 V N -1.324 118.407 119.914 -0.306 0.000 2.971 68 V HA 0.584 4.601 4.120 -0.171 0.000 0.309 68 V C -0.811 175.225 176.094 -0.096 0.000 1.130 68 V CA -1.032 61.125 62.300 -0.239 0.000 0.964 68 V CB 1.723 33.248 31.823 -0.497 0.000 1.029 68 V HN 0.934 nan 8.190 nan 0.000 0.427 79 D N 0.579 121.035 120.400 0.094 0.000 2.256 79 D HA 0.727 5.264 4.640 -0.171 0.000 0.240 79 D C -0.907 175.459 176.300 0.109 0.000 1.062 79 D CA -0.138 53.935 54.000 0.122 0.000 0.832 79 D CB 1.671 42.567 40.800 0.159 0.000 1.135 79 D HN 0.293 nan 8.370 nan 0.000 0.484 80 A N 1.991 124.823 122.820 0.021 0.000 2.401 80 A HA 0.672 4.889 4.320 -0.171 0.000 0.310 80 A C -0.937 176.754 177.584 0.178 0.000 1.075 80 A CA -0.647 51.399 52.037 0.015 0.000 0.746 80 A CB 1.561 20.312 19.000 -0.415 0.000 1.277 80 A HN 0.322 nan 8.150 nan 0.000 0.425 81 V N 2.034 122.052 119.914 0.174 0.000 2.448 81 V HA 0.493 4.510 4.120 -0.171 0.000 0.295 81 V C -0.589 175.582 176.094 0.129 0.000 1.025 81 V CA -0.408 62.000 62.300 0.180 0.000 0.859 81 V CB 1.586 33.495 31.823 0.142 0.000 0.988 81 V HN 0.668 nan 8.190 nan 0.000 0.431 82 V N 6.704 126.692 119.914 0.122 0.000 2.409 82 V HA 0.522 4.540 4.120 -0.171 0.000 0.291 82 V C -0.254 175.757 176.094 -0.139 0.000 1.020 82 V CA -0.429 61.860 62.300 -0.017 0.000 0.848 82 V CB 1.795 33.552 31.823 -0.110 0.000 0.990 82 V HN 0.673 nan 8.190 nan 0.000 0.430 83 I N 6.022 126.439 120.570 -0.255 0.000 2.355 83 I HA 0.392 4.459 4.170 -0.171 0.000 0.288 83 I C -0.979 174.927 176.117 -0.353 0.000 0.999 83 I CA -0.545 60.467 61.300 -0.480 0.000 1.163 83 I CB 1.410 39.001 38.000 -0.682 0.000 1.316 83 I HN 0.223 nan 8.210 nan 0.000 0.454 84 L N 6.402 127.434 121.223 -0.318 0.000 2.296 84 L HA 0.499 4.736 4.340 -0.171 0.000 0.286 84 L C -0.117 176.626 176.870 -0.212 0.000 1.023 84 L CA -0.256 54.453 54.840 -0.219 0.000 0.812 84 L CB 1.229 43.193 42.059 -0.158 0.000 1.223 84 L HN 0.667 nan 8.230 nan 0.000 0.421 85 E N 3.217 123.314 120.200 -0.172 0.000 2.185 85 E HA 0.253 4.500 4.350 -0.171 0.000 0.261 85 E C -0.670 175.864 176.600 -0.109 0.000 0.879 85 E CA -0.792 55.528 56.400 -0.134 0.000 0.756 85 E CB 1.457 31.083 29.700 -0.123 0.000 1.152 85 E HN 0.308 nan 8.360 nan 0.000 0.416 86 K N 1.953 122.292 120.400 -0.102 0.000 2.469 86 K HA 0.052 4.269 4.320 -0.171 0.000 0.274 86 K C 0.242 176.763 176.600 -0.132 0.000 0.983 86 K CA 0.229 56.445 56.287 -0.119 0.000 0.974 86 K CB 0.571 32.996 32.500 -0.125 0.000 0.913 86 K HN 0.630 nan 8.250 nan 0.000 0.493 87 T N -0.181 114.277 114.554 -0.160 0.000 2.929 87 T HA 0.479 4.727 4.350 -0.171 0.000 0.284 87 T C -2.248 172.322 174.700 -0.217 0.000 1.014 87 T CA -1.896 60.115 62.100 -0.148 0.000 1.051 87 T CB 0.965 69.764 68.868 -0.115 0.000 1.028 87 T HN 0.203 nan 8.240 nan 0.000 0.485 88 P HA 0.222 nan 4.420 nan 0.000 0.268 88 P C -0.596 176.624 177.300 -0.134 0.000 1.208 88 P CA -0.408 62.621 63.100 -0.118 0.000 0.777 88 P CB 0.093 31.783 31.700 -0.018 0.000 0.875 89 F N 0.769 120.716 119.950 -0.006 0.000 2.538 89 F HA 0.028 4.452 4.527 -0.173 0.000 0.371 89 F C 1.560 177.356 175.800 -0.005 0.000 1.087 89 F CA 0.345 58.341 58.000 -0.008 0.000 1.250 89 F CB 0.272 39.266 39.000 -0.010 0.000 1.110 89 F HN 0.144 nan 8.300 nan 0.000 0.570 90 Q N 3.242 123.154 119.800 0.188 0.000 2.344 90 Q HA 0.096 4.333 4.340 -0.171 0.000 0.253 90 Q C 0.961 177.033 176.000 0.120 0.000 1.050 90 Q CA -0.221 55.652 55.803 0.117 0.000 0.912 90 Q CB 1.557 30.338 28.738 0.072 0.000 1.258 90 Q HN 0.664 nan 8.270 nan 0.000 0.443 91 V N 2.800 122.764 119.914 0.084 0.000 2.427 91 V HA -0.265 3.752 4.120 -0.171 0.000 0.248 91 V C 2.121 178.222 176.094 0.013 0.000 1.051 91 V CA 2.167 64.488 62.300 0.036 0.000 1.048 91 V CB -0.188 31.645 31.823 0.016 0.000 0.666 91 V HN 0.708 nan 8.190 nan 0.000 0.456 92 E N 0.185 120.397 120.200 0.019 0.000 2.150 92 E HA -0.228 4.019 4.350 -0.171 0.000 0.193 92 E C 2.153 178.759 176.600 0.010 0.000 0.985 92 E CA 1.472 57.878 56.400 0.009 0.000 0.814 92 E CB -0.233 29.474 29.700 0.010 0.000 0.752 92 E HN 0.663 nan 8.360 nan 0.000 0.466 93 Q N -0.428 119.388 119.800 0.026 0.000 2.002 93 Q HA -0.142 4.095 4.340 -0.171 0.000 0.204 93 Q C 2.292 178.304 176.000 0.021 0.000 0.988 93 Q CA 2.017 57.838 55.803 0.030 0.000 0.843 93 Q CB -0.202 28.566 28.738 0.050 0.000 0.908 93 Q HN 0.207 nan 8.270 nan 0.000 0.420 94 V N 1.115 121.042 119.914 0.023 0.000 2.282 94 V HA -0.352 3.665 4.120 -0.171 0.000 0.249 94 V C 2.258 178.326 176.094 -0.044 0.000 1.057 94 V CA 1.879 64.167 62.300 -0.020 0.000 1.032 94 V CB -1.218 30.551 31.823 -0.090 0.000 0.645 94 V HN 0.470 nan 8.190 nan 0.000 0.447 95 A N 0.823 123.619 122.820 -0.040 0.000 1.849 95 A HA -0.344 3.873 4.320 -0.171 0.000 0.217 95 A C 2.275 179.838 177.584 -0.035 0.000 1.202 95 A CA 2.577 54.588 52.037 -0.043 0.000 0.629 95 A CB -0.757 18.225 19.000 -0.031 0.000 0.834 95 A HN 0.755 nan 8.150 nan 0.000 0.447 96 Q N -0.642 119.145 119.800 -0.022 0.000 2.084 96 Q HA -0.162 4.075 4.340 -0.171 0.000 0.202 96 Q C 2.006 177.994 176.000 -0.019 0.000 0.978 96 Q CA 1.629 57.421 55.803 -0.018 0.000 0.844 96 Q CB -0.770 27.962 28.738 -0.010 0.000 0.898 96 Q HN 0.520 nan 8.270 nan 0.000 0.426 97 L N 1.467 122.681 121.223 -0.016 0.000 2.010 97 L HA -0.209 4.028 4.340 -0.171 0.000 0.219 97 L C 2.210 179.060 176.870 -0.032 0.000 1.077 97 L CA 1.815 56.646 54.840 -0.016 0.000 0.773 97 L CB -0.714 41.341 42.059 -0.007 0.000 0.892 97 L HN 0.285 nan 8.230 nan 0.000 0.436 98 L N -0.488 120.706 121.223 -0.049 0.000 2.450 98 L HA -0.142 4.095 4.340 -0.171 0.000 0.224 98 L C 1.987 178.823 176.870 -0.058 0.000 1.149 98 L CA 1.386 56.185 54.840 -0.068 0.000 0.816 98 L CB -0.899 41.110 42.059 -0.084 0.000 0.932 98 L HN 0.632 nan 8.230 nan 0.000 0.449 99 T N -3.653 110.876 114.554 -0.042 0.000 3.188 99 T HA 0.284 4.532 4.350 -0.171 0.000 0.250 99 T C 0.744 175.427 174.700 -0.028 0.000 1.077 99 T CA 0.238 62.317 62.100 -0.035 0.000 0.967 99 T CB 0.245 69.097 68.868 -0.027 0.000 1.006 99 T HN 0.254 nan 8.240 nan 0.000 0.552 100 G N -0.073 108.711 108.800 -0.027 0.000 2.718 100 G HA2 0.421 4.278 3.960 -0.171 0.000 0.302 100 G HA3 0.421 4.278 3.960 -0.171 0.000 0.302 100 G C -0.216 174.675 174.900 -0.015 0.000 2.393 100 G CA -0.337 44.751 45.100 -0.019 0.000 0.854 100 G HN 0.470 nan 8.290 nan 0.000 0.388 101 S N 0.513 116.203 115.700 -0.017 0.000 3.797 101 S HA -0.134 4.233 4.470 -0.171 0.000 0.374 101 S C -1.664 172.934 174.600 -0.003 0.000 0.970 101 S CA 0.446 58.641 58.200 -0.008 0.000 1.177 101 S CB -1.190 62.010 63.200 -0.001 0.000 0.891 101 S HN 0.830 nan 8.310 nan 0.000 0.491 102 P HA 0.296 nan 4.420 nan 0.000 0.281 102 P C -0.143 177.168 177.300 0.018 0.000 1.252 102 P CA -0.161 62.935 63.100 -0.006 0.000 0.778 102 P CB 0.534 32.207 31.700 -0.045 0.000 0.895 103 E N 2.828 123.068 120.200 0.066 0.000 1.855 103 E HA 0.066 4.313 4.350 -0.171 0.000 0.259 103 E C -0.239 176.452 176.600 0.153 0.000 1.229 103 E CA 0.110 56.583 56.400 0.120 0.000 1.042 103 E CB -0.316 29.491 29.700 0.179 0.000 1.079 103 E HN 0.408 nan 8.360 nan 0.000 0.434 104 L N 3.051 124.331 121.223 0.095 0.000 2.272 104 L HA 0.242 4.479 4.340 -0.171 0.000 0.289 104 L C 0.002 177.007 176.870 0.225 0.000 1.032 104 L CA -0.524 54.381 54.840 0.108 0.000 0.810 104 L CB 1.234 43.240 42.059 -0.088 0.000 1.205 104 L HN 0.275 nan 8.230 nan 0.000 0.422 105 Q N 3.310 123.300 119.800 0.317 0.000 2.368 105 Q HA 0.353 4.590 4.340 -0.171 0.000 0.263 105 Q C -0.901 175.299 176.000 0.333 0.000 1.009 105 Q CA -0.703 55.282 55.803 0.305 0.000 0.818 105 Q CB 1.540 30.447 28.738 0.281 0.000 1.239 105 Q HN 0.464 nan 8.270 nan 0.000 0.464 106 L N 3.118 124.490 121.223 0.249 0.000 2.525 106 L HA 0.043 4.280 4.340 -0.171 0.000 0.278 106 L C 0.640 177.514 176.870 0.006 0.000 1.218 106 L CA 1.015 55.817 54.840 -0.064 0.000 0.878 106 L CB 1.025 43.015 42.059 -0.115 0.000 1.127 106 L HN 0.873 nan 8.230 nan 0.000 0.492 107 Q N 4.404 124.144 119.800 -0.099 0.000 2.274 107 Q HA 0.282 4.519 4.340 -0.171 0.000 0.198 107 Q C -0.598 175.508 176.000 0.177 0.000 0.955 107 Q CA 1.427 57.291 55.803 0.102 0.000 0.859 107 Q CB 0.277 29.098 28.738 0.138 0.000 0.956 107 Q HN 0.659 nan 8.270 nan 0.000 0.516 108 F N -2.606 117.269 119.950 -0.125 0.000 2.877 108 F HA 0.719 5.143 4.527 -0.173 0.000 0.319 108 F C -1.102 174.619 175.800 -0.132 0.000 1.174 108 F CA -0.706 57.235 58.000 -0.098 0.000 0.903 108 F CB 0.616 39.583 39.000 -0.054 0.000 1.357 108 F HN -0.110 nan 8.300 nan 0.000 0.472 109 S N 1.033 116.803 115.700 0.116 0.000 2.607 109 S HA 0.774 5.141 4.470 -0.171 0.000 0.273 109 S C -2.079 172.634 174.600 0.188 0.000 1.148 109 S CA -0.631 57.588 58.200 0.032 0.000 0.833 109 S CB 2.102 65.277 63.200 -0.041 0.000 1.130 109 S HN 1.178 nan 8.310 nan 0.000 0.470 110 N N 0.623 119.424 118.700 0.169 0.000 2.648 110 N HA 0.289 4.926 4.740 -0.171 0.000 0.272 110 N C -0.553 175.074 175.510 0.195 0.000 1.118 110 N CA 0.581 53.741 53.050 0.183 0.000 0.973 110 N CB 1.665 40.282 38.487 0.218 0.000 1.565 110 N HN 1.020 nan 8.380 nan 0.000 0.542 111 D N 1.544 122.016 120.400 0.121 0.000 3.685 111 D HA -0.303 4.234 4.640 -0.171 0.000 0.152 111 D C 1.096 177.406 176.300 0.016 0.000 0.966 111 D CA 3.164 57.214 54.000 0.082 0.000 1.085 111 D CB -0.994 39.885 40.800 0.132 0.000 0.521 111 D HN 0.568 nan 8.370 nan 0.000 0.543 112 I N -1.794 118.713 120.570 -0.106 0.000 3.684 112 I HA 0.214 4.281 4.170 -0.171 0.000 0.304 112 I C -0.046 175.864 176.117 -0.345 0.000 1.278 112 I CA -0.161 60.983 61.300 -0.260 0.000 1.272 112 I CB -0.356 37.420 38.000 -0.374 0.000 1.029 112 I HN 0.132 nan 8.210 nan 0.000 0.458 113 Y N 1.843 122.137 120.300 -0.009 0.000 2.342 113 Y HA 0.609 5.057 4.550 -0.169 0.000 0.334 113 Y C 0.412 176.259 175.900 -0.088 0.000 1.067 113 Y CA -0.742 57.338 58.100 -0.034 0.000 1.128 113 Y CB 1.681 40.127 38.460 -0.023 0.000 1.200 113 Y HN 0.145 nan 8.280 nan 0.000 0.464 114 S N 0.030 115.735 115.700 0.010 0.000 2.536 114 S HA 0.697 5.064 4.470 -0.171 0.000 0.271 114 S C -0.881 173.500 174.600 -0.364 0.000 1.134 114 S CA -1.040 57.013 58.200 -0.244 0.000 0.897 114 S CB 1.557 64.620 63.200 -0.228 0.000 1.094 114 S HN 0.627 nan 8.310 nan 0.000 0.473 115 T N 0.356 114.472 114.554 -0.731 0.000 2.807 115 T HA 0.737 4.984 4.350 -0.171 0.000 0.279 115 T C -1.264 173.047 174.700 -0.650 0.000 0.993 115 T CA -0.494 61.247 62.100 -0.598 0.000 0.970 115 T CB 0.395 68.831 68.868 -0.719 0.000 0.950 115 T HN 0.607 nan 8.240 nan 0.000 0.441 116 Y N 0.058 120.217 120.300 -0.234 0.000 2.570 116 Y HA 0.450 4.897 4.550 -0.172 0.000 0.345 116 Y C 0.709 176.462 175.900 -0.246 0.000 1.014 116 Y CA -1.277 56.733 58.100 -0.149 0.000 1.063 116 Y CB 1.617 40.029 38.460 -0.080 0.000 1.272 116 Y HN 0.643 nan 8.280 nan 0.000 0.477 117 H N 2.623 121.742 119.070 0.081 0.000 2.604 117 H HA 0.322 4.775 4.556 -0.171 0.000 0.306 117 H C -1.141 174.100 175.328 -0.145 0.000 1.075 117 H CA -0.479 55.513 56.048 -0.093 0.000 1.357 117 H CB 1.855 31.577 29.762 -0.066 0.000 1.426 117 H HN 0.413 nan 8.280 nan 0.000 0.470 118 L N 4.266 125.368 121.223 -0.202 0.000 2.322 118 L HA 0.363 4.600 4.340 -0.171 0.000 0.281 118 L C -1.430 175.227 176.870 -0.355 0.000 1.014 118 L CA -0.382 54.368 54.840 -0.150 0.000 0.815 118 L CB 0.608 42.625 42.059 -0.070 0.000 1.247 118 L HN 0.349 nan 8.230 nan 0.000 0.421 119 F N 6.461 126.458 119.950 0.078 0.000 2.359 119 F HA 0.517 4.942 4.527 -0.170 0.000 0.370 119 F C -1.951 173.876 175.800 0.045 0.000 1.077 119 F CA -1.610 56.426 58.000 0.061 0.000 1.136 119 F CB 0.617 39.647 39.000 0.050 0.000 1.387 119 F HN 0.428 nan 8.300 nan 0.000 0.468 120 P HA 0.388 nan 4.420 nan 0.000 0.279 120 P C -2.625 174.736 177.300 0.100 0.000 1.276 120 P CA -1.739 61.427 63.100 0.110 0.000 0.801 120 P CB 0.271 32.027 31.700 0.094 0.000 1.127 121 P HA 0.207 nan 4.420 nan 0.000 0.277 121 P C 0.924 178.250 177.300 0.043 0.000 1.271 121 P CA -0.471 62.660 63.100 0.052 0.000 0.795 121 P CB 0.624 32.347 31.700 0.037 0.000 1.101 122 R N 1.210 121.728 120.500 0.029 0.000 2.091 122 R HA -0.224 4.013 4.340 -0.171 0.000 0.238 122 R C 1.319 177.627 176.300 0.013 0.000 1.136 122 R CA 1.850 57.962 56.100 0.019 0.000 0.959 122 R CB -1.202 29.104 30.300 0.009 0.000 0.856 122 R HN 0.399 nan 8.270 nan 0.000 0.437 123 Q N 0.696 120.504 119.800 0.013 0.000 2.466 123 Q HA 0.130 4.367 4.340 -0.171 0.000 0.210 123 Q C 1.204 177.211 176.000 0.013 0.000 0.961 123 Q CA 0.771 56.579 55.803 0.008 0.000 0.953 123 Q CB 0.121 28.864 28.738 0.008 0.000 1.011 123 Q HN 0.431 nan 8.270 nan 0.000 0.516 124 L N -0.413 120.823 121.223 0.022 0.000 2.766 124 L HA 0.263 4.500 4.340 -0.171 0.000 0.242 124 L C 0.496 177.360 176.870 -0.010 0.000 1.136 124 L CA -0.084 54.772 54.840 0.026 0.000 0.933 124 L CB 0.380 42.485 42.059 0.077 0.000 1.241 124 L HN 0.182 nan 8.230 nan 0.000 0.522 125 N N -1.011 117.684 118.700 -0.009 0.000 2.205 125 N HA 0.002 4.639 4.740 -0.171 0.000 0.201 125 N C 0.134 175.619 175.510 -0.042 0.000 1.128 125 N CA -0.010 53.028 53.050 -0.020 0.000 0.867 125 N CB 0.102 38.596 38.487 0.012 0.000 0.996 125 N HN 0.095 nan 8.380 nan 0.000 0.503 126 D N 1.163 121.536 120.400 -0.045 0.000 2.586 126 D HA -0.047 4.490 4.640 -0.171 0.000 0.234 126 D C -0.569 175.688 176.300 -0.070 0.000 1.132 126 D CA 0.553 54.522 54.000 -0.051 0.000 0.860 126 D CB 0.678 41.450 40.800 -0.046 0.000 1.159 126 D HN -0.207 nan 8.370 nan 0.000 0.490 127 V N 5.131 125.004 119.914 -0.069 0.000 2.448 127 V HA 0.189 4.206 4.120 -0.171 0.000 0.295 127 V C 0.381 176.425 176.094 -0.083 0.000 1.025 127 V CA -1.011 61.239 62.300 -0.082 0.000 0.859 127 V CB 1.633 33.407 31.823 -0.082 0.000 0.988 127 V HN 0.487 nan 8.190 nan 0.000 0.431 128 K N 3.186 123.532 120.400 -0.089 0.000 2.363 128 K HA 0.260 4.477 4.320 -0.171 0.000 0.289 128 K C -0.329 176.207 176.600 -0.108 0.000 1.063 128 K CA 0.086 56.321 56.287 -0.086 0.000 0.967 128 K CB 0.232 32.684 32.500 -0.080 0.000 0.987 128 K HN 0.756 nan 8.250 nan 0.000 0.473 129 T N 3.831 118.326 114.554 -0.098 0.000 2.788 129 T HA 0.186 4.434 4.350 -0.171 0.000 0.296 129 T C -0.661 173.982 174.700 -0.095 0.000 1.009 129 T CA -0.595 61.437 62.100 -0.113 0.000 0.949 129 T CB 1.298 70.101 68.868 -0.108 0.000 0.946 129 T HN 0.478 nan 8.240 nan 0.000 0.453 130 T N 2.912 117.396 114.554 -0.116 0.000 2.867 130 T HA 0.610 4.857 4.350 -0.171 0.000 0.282 130 T C -0.177 174.484 174.700 -0.065 0.000 1.000 130 T CA -0.600 61.450 62.100 -0.082 0.000 1.042 130 T CB 1.357 70.168 68.868 -0.094 0.000 0.973 130 T HN 0.298 nan 8.240 nan 0.000 0.465 131 V N 3.092 123.004 119.914 -0.003 0.000 2.638 131 V HA 0.483 4.501 4.120 -0.171 0.000 0.306 131 V C -0.628 175.520 176.094 0.089 0.000 1.052 131 V CA -0.772 61.570 62.300 0.069 0.000 0.885 131 V CB 2.179 34.083 31.823 0.135 0.000 0.999 131 V HN 0.732 nan 8.190 nan 0.000 0.424 132 V N 5.525 125.497 119.914 0.097 0.000 2.350 132 V HA 0.497 4.514 4.120 -0.171 0.000 0.285 132 V C -1.221 174.981 176.094 0.179 0.000 1.014 132 V CA -0.636 61.697 62.300 0.055 0.000 0.831 132 V CB 1.293 33.057 31.823 -0.099 0.000 1.000 132 V HN 0.772 nan 8.190 nan 0.000 0.433 133 Y N 7.564 127.893 120.300 0.049 0.000 2.361 133 Y HA 0.746 5.193 4.550 -0.172 0.000 0.328 133 Y C -2.495 173.444 175.900 0.066 0.000 1.044 133 Y CA -2.853 55.286 58.100 0.066 0.000 1.085 133 Y CB 1.988 40.548 38.460 0.168 0.000 1.194 133 Y HN 0.587 nan 8.280 nan 0.000 0.438 134 P HA 0.496 nan 4.420 nan 0.000 0.278 134 P C -1.091 176.281 177.300 0.120 0.000 1.238 134 P CA -0.391 62.756 63.100 0.079 0.000 0.794 134 P CB 1.369 33.057 31.700 -0.020 0.000 0.955 135 A N 2.413 125.330 122.820 0.162 0.000 2.347 135 A HA 0.449 4.666 4.320 -0.171 0.000 0.287 135 A C 0.935 178.631 177.584 0.187 0.000 1.199 135 A CA -0.347 51.786 52.037 0.160 0.000 0.851 135 A CB -0.572 18.498 19.000 0.117 0.000 1.118 135 A HN 0.677 nan 8.150 nan 0.000 0.525 136 T N 0.193 114.944 114.554 0.328 0.000 2.860 136 T HA 0.193 4.440 4.350 -0.171 0.000 0.299 136 T C 0.874 175.609 174.700 0.059 0.000 1.045 136 T CA 0.234 62.422 62.100 0.146 0.000 1.071 136 T CB 0.828 69.725 68.868 0.049 0.000 0.985 136 T HN 0.622 nan 8.240 nan 0.000 0.537 137 E N 0.582 120.781 120.200 -0.001 0.000 2.209 137 E HA -0.141 4.106 4.350 -0.171 0.000 0.196 137 E C 1.904 178.466 176.600 -0.063 0.000 0.993 137 E CA 1.219 57.601 56.400 -0.029 0.000 0.819 137 E CB -0.245 29.441 29.700 -0.025 0.000 0.745 137 E HN 0.720 nan 8.360 nan 0.000 0.477 138 K N -0.348 119.983 120.400 -0.114 0.000 2.026 138 K HA -0.159 4.059 4.320 -0.171 0.000 0.208 138 K C 1.776 178.249 176.600 -0.212 0.000 1.048 138 K CA 2.081 58.253 56.287 -0.192 0.000 0.929 138 K CB -0.637 31.693 32.500 -0.283 0.000 0.713 138 K HN 0.403 nan 8.250 nan 0.000 0.439 139 H N -0.098 118.921 119.070 -0.085 0.000 2.352 139 H HA -0.031 4.421 4.556 -0.172 0.000 0.299 139 H C 1.855 177.146 175.328 -0.062 0.000 1.097 139 H CA 1.840 57.830 56.048 -0.096 0.000 1.311 139 H CB -0.044 29.770 29.762 0.087 0.000 1.377 139 H HN 0.056 nan 8.280 nan 0.000 0.504 140 L N 0.152 121.423 121.223 0.079 0.000 2.083 140 L HA -0.222 4.015 4.340 -0.171 0.000 0.209 140 L C 2.552 179.413 176.870 -0.014 0.000 1.083 140 L CA 1.349 56.195 54.840 0.010 0.000 0.752 140 L CB -0.390 41.596 42.059 -0.121 0.000 0.899 140 L HN 0.315 nan 8.230 nan 0.000 0.433 141 Q N 1.414 121.177 119.800 -0.062 0.000 2.123 141 Q HA -0.209 4.029 4.340 -0.171 0.000 0.199 141 Q C 2.106 178.034 176.000 -0.119 0.000 0.966 141 Q CA 1.944 57.702 55.803 -0.076 0.000 0.845 141 Q CB -0.080 28.609 28.738 -0.082 0.000 0.907 141 Q HN 0.524 nan 8.270 nan 0.000 0.439 142 K N -1.364 118.902 120.400 -0.223 0.000 2.057 142 K HA -0.167 4.050 4.320 -0.171 0.000 0.206 142 K C 1.604 178.007 176.600 -0.328 0.000 1.050 142 K CA 1.587 57.675 56.287 -0.330 0.000 0.935 142 K CB -0.492 31.708 32.500 -0.500 0.000 0.715 142 K HN 0.352 nan 8.250 nan 0.000 0.439 143 Y N 1.155 121.398 120.300 -0.096 0.000 2.347 143 Y HA 0.098 4.544 4.550 -0.173 0.000 0.294 143 Y C 1.044 176.807 175.900 -0.228 0.000 1.117 143 Y CA -0.585 57.359 58.100 -0.261 0.000 1.184 143 Y CB 0.123 38.475 38.460 -0.180 0.000 1.047 143 Y HN 0.012 nan 8.280 nan 0.000 0.546 144 L N 3.065 124.311 121.223 0.038 0.000 2.780 144 L HA -0.104 4.133 4.340 -0.171 0.000 0.275 144 L C 0.427 177.291 176.870 -0.010 0.000 1.153 144 L CA 0.411 55.266 54.840 0.025 0.000 0.993 144 L CB 0.132 42.208 42.059 0.028 0.000 1.319 144 L HN 0.161 nan 8.230 nan 0.000 0.479 145 R N 5.373 125.869 120.500 -0.007 0.000 2.246 145 R HA 0.300 4.537 4.340 -0.171 0.000 0.332 145 R C -0.676 175.636 176.300 0.018 0.000 0.974 145 R CA -0.571 55.527 56.100 -0.004 0.000 0.837 145 R CB 0.779 31.071 30.300 -0.013 0.000 1.145 145 R HN 0.690 nan 8.270 nan 0.000 0.467 146 Q N 2.701 122.512 119.800 0.019 0.000 2.313 146 Q HA -0.001 4.236 4.340 -0.171 0.000 0.266 146 Q C -0.687 175.329 176.000 0.027 0.000 0.989 146 Q CA -0.058 55.761 55.803 0.027 0.000 0.890 146 Q CB 1.091 29.845 28.738 0.027 0.000 1.200 146 Q HN 0.593 nan 8.270 nan 0.000 0.396 147 D N 2.446 122.864 120.400 0.030 0.000 2.586 147 D HA -0.007 4.530 4.640 -0.171 0.000 0.234 147 D C -0.847 175.467 176.300 0.024 0.000 1.132 147 D CA 0.375 54.391 54.000 0.026 0.000 0.860 147 D CB 0.465 41.282 40.800 0.027 0.000 1.159 147 D HN 0.279 nan 8.370 nan 0.000 0.490 148 L N 4.044 125.279 121.223 0.020 0.000 2.358 148 L HA 0.652 4.889 4.340 -0.171 0.000 0.268 148 L C 0.436 177.315 176.870 0.015 0.000 1.032 148 L CA -1.118 53.736 54.840 0.022 0.000 0.805 148 L CB 1.181 43.253 42.059 0.022 0.000 1.253 148 L HN 0.317 nan 8.230 nan 0.000 0.452 149 R N 1.418 121.927 120.500 0.014 0.000 2.564 149 R HA 0.451 4.688 4.340 -0.171 0.000 0.284 149 R C -1.366 174.921 176.300 -0.022 0.000 1.031 149 R CA -0.941 55.157 56.100 -0.004 0.000 0.904 149 R CB 2.033 32.330 30.300 -0.004 0.000 1.199 149 R HN 0.360 nan 8.270 nan 0.000 0.443 150 L N 2.881 124.078 121.223 -0.043 0.000 2.416 150 L HA 0.279 4.516 4.340 -0.171 0.000 0.272 150 L C -0.456 176.327 176.870 -0.145 0.000 1.161 150 L CA 0.209 54.998 54.840 -0.085 0.000 0.845 150 L CB 0.351 42.369 42.059 -0.069 0.000 1.119 150 L HN 0.453 nan 8.230 nan 0.000 0.464 151 I N 4.497 124.892 120.570 -0.292 0.000 2.569 151 I HA 0.447 4.514 4.170 -0.171 0.000 0.296 151 I C -0.380 175.480 176.117 -0.428 0.000 1.028 151 I CA -0.396 60.687 61.300 -0.361 0.000 1.082 151 I CB 1.801 39.535 38.000 -0.444 0.000 1.264 151 I HN 0.429 nan 8.210 nan 0.000 0.429 152 R N 4.436 124.793 120.500 -0.239 0.000 2.247 152 R HA 0.299 4.536 4.340 -0.171 0.000 0.329 152 R C -0.519 175.728 176.300 -0.088 0.000 1.014 152 R CA -0.523 55.486 56.100 -0.152 0.000 0.907 152 R CB 1.114 31.365 30.300 -0.081 0.000 1.146 152 R HN 0.547 nan 8.270 nan 0.000 0.499 153 E N 3.235 123.414 120.200 -0.035 0.000 2.081 153 E HA 0.081 4.328 4.350 -0.171 0.000 0.281 153 E C -0.230 176.444 176.600 0.124 0.000 0.986 153 E CA -0.318 56.158 56.400 0.127 0.000 0.796 153 E CB 0.983 30.934 29.700 0.418 0.000 1.085 153 E HN 0.492 nan 8.360 nan 0.000 0.398 154 T N 1.003 115.612 114.554 0.092 0.000 2.788 154 T HA 0.252 4.499 4.350 -0.171 0.000 0.287 154 T C 1.391 176.155 174.700 0.107 0.000 1.007 154 T CA -0.251 61.886 62.100 0.062 0.000 1.005 154 T CB 1.460 70.350 68.868 0.036 0.000 1.012 154 T HN 0.464 nan 8.240 nan 0.000 0.530 155 G N 0.529 109.365 108.800 0.061 0.000 2.476 155 G HA2 -0.218 3.639 3.960 -0.171 0.000 0.218 155 G HA3 -0.218 3.639 3.960 -0.171 0.000 0.218 155 G C 1.157 176.148 174.900 0.152 0.000 1.164 155 G CA 0.829 45.985 45.100 0.093 0.000 0.768 155 G HN 0.789 nan 8.290 nan 0.000 0.560 156 D N 0.828 121.285 120.400 0.095 0.000 2.097 156 D HA -0.079 4.458 4.640 -0.171 0.000 0.195 156 D C 2.127 178.485 176.300 0.097 0.000 0.989 156 D CA 0.978 55.027 54.000 0.083 0.000 0.827 156 D CB -0.345 40.484 40.800 0.048 0.000 0.966 156 D HN 0.138 nan 8.370 nan 0.000 0.456 157 D N -0.374 120.092 120.400 0.110 0.000 2.133 157 D HA -0.186 4.351 4.640 -0.171 0.000 0.195 157 D C 1.934 178.332 176.300 0.163 0.000 0.997 157 D CA 0.724 54.794 54.000 0.117 0.000 0.840 157 D CB -0.410 40.464 40.800 0.124 0.000 0.947 157 D HN 0.294 nan 8.370 nan 0.000 0.452 158 Y N 1.751 122.117 120.300 0.110 0.000 2.089 158 Y HA -0.181 4.270 4.550 -0.165 0.000 0.282 158 Y C 2.446 178.406 175.900 0.099 0.000 1.139 158 Y CA 1.757 59.940 58.100 0.138 0.000 1.123 158 Y CB -0.288 38.265 38.460 0.156 0.000 0.980 158 Y HN -0.197 nan 8.280 nan 0.000 0.493 159 R N 0.052 120.547 120.500 -0.008 0.000 2.091 159 R HA -0.186 4.051 4.340 -0.171 0.000 0.238 159 R C 1.789 178.026 176.300 -0.105 0.000 1.136 159 R CA 1.646 57.679 56.100 -0.112 0.000 0.959 159 R CB -0.305 30.028 30.300 0.055 0.000 0.856 159 R HN 0.462 nan 8.270 nan 0.000 0.437 160 N N -0.466 118.214 118.700 -0.034 0.000 2.395 160 N HA 0.024 4.662 4.740 -0.171 0.000 0.175 160 N C 1.514 177.009 175.510 -0.025 0.000 1.029 160 N CA 1.022 54.060 53.050 -0.020 0.000 0.897 160 N CB 0.420 38.912 38.487 0.008 0.000 0.991 160 N HN 0.257 nan 8.380 nan 0.000 0.441 161 I N -0.859 119.696 120.570 -0.025 0.000 3.739 161 I HA 0.017 4.084 4.170 -0.171 0.000 0.272 161 I C 1.602 177.716 176.117 -0.006 0.000 1.167 161 I CA 0.417 61.716 61.300 -0.003 0.000 1.386 161 I CB -0.074 37.941 38.000 0.025 0.000 1.490 161 I HN -0.152 nan 8.210 nan 0.000 0.452 162 T N 1.961 116.505 114.554 -0.016 0.000 2.732 162 T HA -0.037 4.211 4.350 -0.171 0.000 0.261 162 T C 1.950 176.588 174.700 -0.104 0.000 1.040 162 T CA 1.098 63.209 62.100 0.019 0.000 1.145 162 T CB -0.187 68.798 68.868 0.195 0.000 0.866 162 T HN 0.147 nan 8.240 nan 0.000 0.427 163 L N 1.216 122.193 121.223 -0.409 0.000 1.989 163 L HA -0.072 4.165 4.340 -0.171 0.000 0.211 163 L C -0.736 176.030 176.870 -0.174 0.000 1.071 163 L CA 1.780 56.389 54.840 -0.386 0.000 0.749 163 L CB -1.194 40.513 42.059 -0.587 0.000 0.890 163 L HN 0.177 nan 8.230 nan 0.000 0.431 164 P HA -0.231 nan 4.420 nan 0.000 0.216 164 P C 1.159 178.445 177.300 -0.023 0.000 1.154 164 P CA 1.737 64.802 63.100 -0.057 0.000 0.865 164 P CB -0.087 31.595 31.700 -0.030 0.000 0.789 165 H N -1.078 117.941 119.070 -0.085 0.000 2.326 165 H HA -0.072 4.381 4.556 -0.172 0.000 0.301 165 H C 1.732 177.003 175.328 -0.095 0.000 1.081 165 H CA 1.293 57.301 56.048 -0.067 0.000 1.334 165 H CB -0.895 28.841 29.762 -0.042 0.000 1.385 165 H HN -0.151 nan 8.280 nan 0.000 0.504 166 L N 1.065 122.203 121.223 -0.143 0.000 2.043 166 L HA -0.164 4.073 4.340 -0.171 0.000 0.212 166 L C 2.114 178.829 176.870 -0.258 0.000 1.075 166 L CA 1.915 56.588 54.840 -0.278 0.000 0.752 166 L CB -0.796 41.083 42.059 -0.300 0.000 0.891 166 L HN 0.454 nan 8.230 nan 0.000 0.432 167 E N -1.332 118.763 120.200 -0.176 0.000 2.347 167 E HA -0.114 4.133 4.350 -0.171 0.000 0.196 167 E C 1.897 178.423 176.600 -0.122 0.000 1.008 167 E CA 0.912 57.236 56.400 -0.126 0.000 0.852 167 E CB -0.084 29.566 29.700 -0.084 0.000 0.783 167 E HN 0.537 nan 8.360 nan 0.000 0.505 168 S N -0.263 115.339 115.700 -0.163 0.000 2.631 168 S HA 0.046 4.413 4.470 -0.171 0.000 0.217 168 S C 0.536 175.039 174.600 -0.161 0.000 0.958 168 S CA -0.153 57.961 58.200 -0.143 0.000 0.920 168 S CB 0.202 63.321 63.200 -0.135 0.000 0.776 168 S HN 0.044 nan 8.310 nan 0.000 0.517 169 Q N 0.361 120.052 119.800 -0.183 0.000 2.445 169 Q HA 0.635 4.872 4.340 -0.171 0.000 0.281 169 Q C -1.090 174.855 176.000 -0.092 0.000 1.101 169 Q CA -0.668 55.049 55.803 -0.144 0.000 0.833 169 Q CB 1.984 30.609 28.738 -0.187 0.000 1.416 169 Q HN 0.175 nan 8.270 nan 0.000 0.451 170 S N 1.106 116.772 115.700 -0.056 0.000 2.399 170 S HA 0.452 4.819 4.470 -0.171 0.000 0.215 170 S C -1.357 173.239 174.600 -0.007 0.000 1.456 170 S CA -0.478 57.705 58.200 -0.028 0.000 1.199 170 S CB -0.234 62.955 63.200 -0.019 0.000 1.063 170 S HN 0.414 nan 8.310 nan 0.000 0.476 171 L N 3.134 124.360 121.223 0.006 0.000 2.292 171 L HA 0.518 4.755 4.340 -0.171 0.000 0.284 171 L C 0.644 177.535 176.870 0.035 0.000 1.065 171 L CA -0.411 54.460 54.840 0.052 0.000 0.806 171 L CB 1.598 43.728 42.059 0.119 0.000 1.175 171 L HN 0.501 nan 8.230 nan 0.000 0.431 172 S N 4.192 119.911 115.700 0.030 0.000 2.475 172 S HA 0.504 4.871 4.470 -0.171 0.000 0.281 172 S C 0.325 174.872 174.600 -0.089 0.000 1.198 172 S CA -0.752 57.431 58.200 -0.027 0.000 1.063 172 S CB 0.495 63.696 63.200 0.002 0.000 0.972 172 S HN 0.563 nan 8.310 nan 0.000 0.486 173 I N 2.608 122.989 120.570 -0.316 0.000 3.762 173 I HA 0.424 4.491 4.170 -0.171 0.000 0.333 173 I C 1.366 176.954 176.117 -0.881 0.000 1.566 173 I CA -0.462 60.433 61.300 -0.676 0.000 1.129 173 I CB 0.309 37.903 38.000 -0.677 0.000 1.218 173 I HN 0.520 nan 8.210 nan 0.000 0.456 174 Q N 2.514 122.037 119.800 -0.462 0.000 2.135 174 Q HA -0.180 4.057 4.340 -0.171 0.000 0.204 174 Q C 1.929 177.819 176.000 -0.183 0.000 0.981 174 Q CA 2.815 58.463 55.803 -0.258 0.000 0.856 174 Q CB -0.304 28.397 28.738 -0.061 0.000 0.902 174 Q HN 0.855 nan 8.270 nan 0.000 0.425 175 W N -1.272 119.916 121.300 -0.187 0.000 2.374 175 W HA -0.057 4.498 4.660 -0.175 0.000 0.288 175 W C 1.248 177.667 176.519 -0.167 0.000 1.218 175 W CA 0.951 58.200 57.345 -0.160 0.000 1.245 175 W CB -0.814 28.535 29.460 -0.186 0.000 1.126 175 W HN -0.021 nan 8.180 nan 0.000 0.545 176 V N 1.218 120.446 119.914 -1.144 0.000 2.379 176 V HA -0.294 3.723 4.120 -0.171 0.000 0.245 176 V C 2.370 178.239 176.094 -0.375 0.000 1.044 176 V CA 1.747 63.419 62.300 -1.048 0.000 1.036 176 V CB -1.265 29.735 31.823 -1.372 0.000 0.664 176 V HN 0.153 nan 8.190 nan 0.000 0.453 177 Y N 0.315 120.375 120.300 -0.400 0.000 2.293 177 Y HA -0.183 4.264 4.550 -0.172 0.000 0.291 177 Y C 2.660 178.489 175.900 -0.118 0.000 1.137 177 Y CA 0.713 58.678 58.100 -0.224 0.000 1.202 177 Y CB -0.166 38.199 38.460 -0.158 0.000 0.990 177 Y HN 0.356 nan 8.280 nan 0.000 0.537 178 N N 0.693 119.431 118.700 0.064 0.000 2.188 178 N HA -0.148 4.489 4.740 -0.171 0.000 0.184 178 N C 1.700 177.240 175.510 0.050 0.000 1.018 178 N CA 1.208 54.293 53.050 0.059 0.000 0.858 178 N CB -0.368 38.157 38.487 0.063 0.000 0.989 178 N HN 0.381 nan 8.380 nan 0.000 0.426 179 I N 0.860 121.455 120.570 0.041 0.000 2.142 179 I HA -0.225 3.842 4.170 -0.171 0.000 0.240 179 I C 2.031 178.171 176.117 0.039 0.000 1.078 179 I CA 0.855 62.182 61.300 0.044 0.000 1.343 179 I CB -0.287 37.743 38.000 0.051 0.000 1.046 179 I HN 0.058 nan 8.210 nan 0.000 0.405 180 L N 0.336 121.576 121.223 0.029 0.000 2.042 180 L HA -0.246 3.992 4.340 -0.171 0.000 0.210 180 L C 1.910 178.867 176.870 0.145 0.000 1.076 180 L CA 1.351 56.243 54.840 0.087 0.000 0.749 180 L CB -0.762 41.353 42.059 0.093 0.000 0.893 180 L HN 0.279 nan 8.230 nan 0.000 0.432 181 D N -0.215 120.229 120.400 0.074 0.000 2.347 181 D HA -0.070 4.467 4.640 -0.171 0.000 0.215 181 D C 0.585 176.905 176.300 0.034 0.000 0.976 181 D CA 0.372 54.397 54.000 0.041 0.000 0.884 181 D CB 0.111 40.924 40.800 0.021 0.000 0.915 181 D HN 0.119 nan 8.370 nan 0.000 0.526 182 K N -0.467 119.958 120.400 0.041 0.000 3.251 182 K HA -0.185 4.032 4.320 -0.171 0.000 0.282 182 K C 0.477 177.089 176.600 0.020 0.000 1.201 182 K CA 0.334 56.637 56.287 0.028 0.000 0.827 182 K CB -2.052 30.458 32.500 0.016 0.000 1.286 182 K HN 0.310 nan 8.250 nan 0.000 0.503 183 K N -0.142 120.274 120.400 0.026 0.000 2.367 183 K HA 0.249 4.466 4.320 -0.171 0.000 0.194 183 K C 0.492 177.107 176.600 0.025 0.000 1.027 183 K CA 0.753 57.054 56.287 0.022 0.000 1.075 183 K CB 0.761 33.276 32.500 0.026 0.000 0.845 183 K HN 0.371 nan 8.250 nan 0.000 0.529 184 A N 0.797 123.636 122.820 0.032 0.000 2.577 184 A HA 0.329 4.546 4.320 -0.171 0.000 0.297 184 A C -0.807 176.799 177.584 0.037 0.000 1.060 184 A CA -0.612 51.445 52.037 0.033 0.000 0.697 184 A CB 0.897 19.924 19.000 0.044 0.000 1.281 184 A HN 0.330 nan 8.150 nan 0.000 0.402 185 E N -0.493 119.724 120.200 0.027 0.000 3.286 185 E HA -0.333 3.914 4.350 -0.171 0.000 0.292 185 E C 1.217 177.833 176.600 0.027 0.000 0.928 185 E CA 0.895 57.312 56.400 0.029 0.000 0.982 185 E CB -1.972 27.756 29.700 0.047 0.000 1.500 185 E HN 1.408 nan 8.360 nan 0.000 0.441 186 A N 1.727 124.559 122.820 0.019 0.000 1.978 186 A HA -0.262 3.955 4.320 -0.171 0.000 0.220 186 A C 1.909 179.496 177.584 0.006 0.000 1.170 186 A CA 1.988 54.032 52.037 0.012 0.000 0.636 186 A CB -0.364 18.639 19.000 0.006 0.000 0.810 186 A HN 0.479 nan 8.150 nan 0.000 0.448 187 D N 0.004 120.405 120.400 0.003 0.000 2.221 187 D HA -0.204 4.333 4.640 -0.171 0.000 0.204 187 D C 1.561 177.862 176.300 0.003 0.000 0.982 187 D CA 1.231 55.230 54.000 -0.002 0.000 0.857 187 D CB -0.516 40.279 40.800 -0.007 0.000 0.934 187 D HN 0.578 nan 8.370 nan 0.000 0.475 188 R N -0.056 120.453 120.500 0.015 0.000 2.362 188 R HA 0.311 4.548 4.340 -0.171 0.000 0.227 188 R C 0.585 176.921 176.300 0.059 0.000 0.905 188 R CA -0.321 55.797 56.100 0.031 0.000 1.067 188 R CB 0.519 30.838 30.300 0.031 0.000 1.078 188 R HN 0.220 nan 8.270 nan 0.000 0.516 189 I N 1.411 122.009 120.570 0.047 0.000 2.598 189 I HA -0.096 3.971 4.170 -0.171 0.000 0.284 189 I C 1.590 177.748 176.117 0.067 0.000 1.140 189 I CA -0.013 61.322 61.300 0.058 0.000 1.420 189 I CB 1.346 39.356 38.000 0.018 0.000 1.387 189 I HN -0.154 nan 8.210 nan 0.000 0.553 190 V N 7.106 127.094 119.914 0.125 0.000 2.500 190 V HA 0.010 4.027 4.120 -0.171 0.000 0.243 190 V C 0.220 176.418 176.094 0.172 0.000 1.039 190 V CA 1.092 63.477 62.300 0.142 0.000 1.053 190 V CB -0.134 31.832 31.823 0.240 0.000 0.695 190 V HN 0.643 nan 8.190 nan 0.000 0.463 191 F N -0.477 119.470 119.950 -0.005 0.000 2.631 191 F HA 0.633 5.058 4.527 -0.170 0.000 0.308 191 F C -0.884 174.831 175.800 -0.141 0.000 1.097 191 F CA -0.769 57.195 58.000 -0.061 0.000 0.952 191 F CB 1.790 40.763 39.000 -0.045 0.000 1.307 191 F HN -0.063 nan 8.300 nan 0.000 0.450 192 E N 3.279 122.815 120.200 -1.108 0.000 2.308 192 E HA 0.237 4.484 4.350 -0.171 0.000 0.275 192 E C -1.985 173.976 176.600 -1.066 0.000 0.890 192 E CA -0.795 55.113 56.400 -0.821 0.000 0.754 192 E CB 1.667 31.135 29.700 -0.386 0.000 1.207 192 E HN 0.606 nan 8.360 nan 0.000 0.426 193 N N 5.521 123.841 118.700 -0.633 0.000 2.800 193 N HA 0.215 4.852 4.740 -0.171 0.000 0.240 193 N C -2.067 173.402 175.510 -0.068 0.000 1.096 193 N CA -2.006 50.875 53.050 -0.282 0.000 0.877 193 N CB 1.319 39.740 38.487 -0.110 0.000 1.138 193 N HN 0.354 nan 8.380 nan 0.000 0.509 194 P HA -0.031 nan 4.420 nan 0.000 0.239 194 P C -0.116 177.104 177.300 -0.133 0.000 1.184 194 P CA 0.266 63.316 63.100 -0.083 0.000 0.760 194 P CB 0.034 31.654 31.700 -0.133 0.000 0.884 195 D N 1.968 122.357 120.400 -0.018 0.000 2.487 195 D HA -0.006 4.531 4.640 -0.171 0.000 0.243 195 D C -1.051 175.248 176.300 -0.001 0.000 1.154 195 D CA -1.390 52.605 54.000 -0.009 0.000 0.876 195 D CB 0.764 41.591 40.800 0.046 0.000 1.161 195 D HN 0.086 nan 8.370 nan 0.000 0.478 196 P HA -0.039 nan 4.420 nan 0.000 0.242 196 P C 0.394 177.726 177.300 0.054 0.000 1.197 196 P CA 0.407 63.490 63.100 -0.028 0.000 0.765 196 P CB 0.548 32.205 31.700 -0.072 0.000 0.936 197 S N -0.341 115.397 115.700 0.064 0.000 2.748 197 S HA 0.088 4.455 4.470 -0.171 0.000 0.241 197 S C 1.087 175.748 174.600 0.102 0.000 1.064 197 S CA 0.219 58.458 58.200 0.065 0.000 0.892 197 S CB -0.204 63.014 63.200 0.029 0.000 0.810 197 S HN -0.138 nan 8.310 nan 0.000 0.555 198 D N 1.479 121.949 120.400 0.117 0.000 2.402 198 D HA 0.336 4.873 4.640 -0.171 0.000 0.216 198 D C 0.547 176.998 176.300 0.252 0.000 1.128 198 D CA 0.128 54.223 54.000 0.157 0.000 0.833 198 D CB 0.560 41.436 40.800 0.127 0.000 0.971 198 D HN 0.418 nan 8.370 nan 0.000 0.503 199 G N 0.357 109.318 108.800 0.270 0.000 2.488 199 G HA2 0.601 4.458 3.960 -0.171 0.000 0.318 199 G HA3 0.601 4.458 3.960 -0.171 0.000 0.318 199 G C -0.607 174.560 174.900 0.444 0.000 1.188 199 G CA -0.644 44.656 45.100 0.335 0.000 0.944 199 G HN 0.106 nan 8.290 nan 0.000 0.495 200 F N -2.223 117.836 119.950 0.182 0.000 2.741 200 F HA 0.699 5.127 4.527 -0.164 0.000 0.313 200 F C -1.382 174.378 175.800 -0.067 0.000 1.153 200 F CA -1.463 56.533 58.000 -0.007 0.000 0.931 200 F CB 1.367 40.416 39.000 0.081 0.000 1.335 200 F HN 0.437 nan 8.300 nan 0.000 0.460 201 V N 2.552 122.465 119.914 -0.003 0.000 2.459 201 V HA 0.522 4.539 4.120 -0.171 0.000 0.295 201 V C -0.957 175.303 176.094 0.275 0.000 1.029 201 V CA -0.645 61.650 62.300 -0.008 0.000 0.874 201 V CB 1.501 33.282 31.823 -0.069 0.000 0.985 201 V HN 0.773 nan 8.190 nan 0.000 0.438 202 L N 6.561 127.940 121.223 0.260 0.000 2.272 202 L HA 0.713 4.951 4.340 -0.171 0.000 0.289 202 L C -0.675 176.313 176.870 0.196 0.000 1.032 202 L CA 0.233 55.243 54.840 0.283 0.000 0.810 202 L CB 0.942 43.183 42.059 0.305 0.000 1.205 202 L HN 0.678 nan 8.230 nan 0.000 0.422 203 I N 6.371 127.055 120.570 0.190 0.000 2.692 203 I HA 0.500 4.567 4.170 -0.171 0.000 0.293 203 I C -2.495 173.752 176.117 0.217 0.000 1.200 203 I CA -2.155 59.257 61.300 0.186 0.000 1.036 203 I CB 2.793 40.884 38.000 0.152 0.000 1.258 203 I HN 0.489 nan 8.210 nan 0.000 0.421 204 P HA 0.034 nan 4.420 nan 0.000 0.266 204 P C -1.333 176.079 177.300 0.186 0.000 1.193 204 P CA 0.182 63.484 63.100 0.338 0.000 0.770 204 P CB 0.390 32.273 31.700 0.305 0.000 0.836 205 D N 1.273 121.744 120.400 0.118 0.000 2.344 205 D HA 0.037 4.574 4.640 -0.171 0.000 0.244 205 D C 1.133 177.412 176.300 -0.035 0.000 1.134 205 D CA -0.286 53.645 54.000 -0.115 0.000 0.930 205 D CB 0.453 40.854 40.800 -0.666 0.000 1.175 205 D HN 0.031 nan 8.370 nan 0.000 0.437 206 L N 2.532 123.695 121.223 -0.100 0.000 2.021 206 L HA -0.175 4.062 4.340 -0.171 0.000 0.215 206 L C 2.071 178.926 176.870 -0.025 0.000 1.074 206 L CA 1.882 56.673 54.840 -0.081 0.000 0.760 206 L CB -0.822 41.152 42.059 -0.141 0.000 0.889 206 L HN 0.544 nan 8.230 nan 0.000 0.433 207 K N -2.396 117.997 120.400 -0.012 0.000 2.360 207 K HA -0.179 4.038 4.320 -0.171 0.000 0.201 207 K C 0.156 176.859 176.600 0.171 0.000 1.046 207 K CA 0.428 56.759 56.287 0.073 0.000 0.945 207 K CB -0.142 32.432 32.500 0.124 0.000 0.750 207 K HN 0.235 nan 8.250 nan 0.000 0.464 208 W N 2.435 123.708 121.300 -0.045 0.000 2.291 208 W HA 0.166 4.728 4.660 -0.163 0.000 0.312 208 W C 0.284 176.785 176.519 -0.030 0.000 1.061 208 W CA -1.721 55.606 57.345 -0.029 0.000 1.296 208 W CB -0.113 29.348 29.460 0.002 0.000 1.223 208 W HN 0.151 nan 8.180 nan 0.000 0.421 209 N N 3.283 121.844 118.700 -0.231 0.000 2.515 209 N HA -0.129 4.508 4.740 -0.171 0.000 0.185 209 N C -0.001 175.177 175.510 -0.554 0.000 1.109 209 N CA 0.389 53.250 53.050 -0.315 0.000 0.903 209 N CB -0.029 38.371 38.487 -0.145 0.000 0.969 209 N HN 0.676 nan 8.380 nan 0.000 0.450 210 Q N -0.977 118.140 119.800 -1.137 0.000 2.494 210 Q HA -0.238 3.999 4.340 -0.171 0.000 0.272 210 Q C -0.066 175.724 176.000 -0.350 0.000 1.145 210 Q CA 0.648 55.837 55.803 -1.023 0.000 0.943 210 Q CB -1.729 26.495 28.738 -0.857 0.000 1.338 210 Q HN 0.606 nan 8.270 nan 0.000 0.492 211 Q N 0.265 119.948 119.800 -0.196 0.000 2.282 211 Q HA 0.038 4.275 4.340 -0.171 0.000 0.206 211 Q C -0.044 175.968 176.000 0.020 0.000 0.878 211 Q CA 0.487 56.253 55.803 -0.063 0.000 0.944 211 Q CB 0.709 29.416 28.738 -0.052 0.000 1.100 211 Q HN 0.448 nan 8.270 nan 0.000 0.509 212 Q N -0.820 119.036 119.800 0.093 0.000 2.468 212 Q HA 0.108 4.345 4.340 -0.171 0.000 0.263 212 Q C -0.809 175.346 176.000 0.257 0.000 0.979 212 Q CA -0.291 55.595 55.803 0.139 0.000 0.932 212 Q CB 0.021 28.811 28.738 0.087 0.000 1.462 212 Q HN 0.174 nan 8.270 nan 0.000 0.403 213 L N 1.022 122.351 121.223 0.176 0.000 2.591 213 L HA 0.058 4.296 4.340 -0.171 0.000 0.228 213 L C 0.671 177.547 176.870 0.010 0.000 1.133 213 L CA 0.082 54.997 54.840 0.126 0.000 0.880 213 L CB -0.154 41.949 42.059 0.074 0.000 1.033 213 L HN 0.555 nan 8.230 nan 0.000 0.450 214 D N 1.537 121.948 120.400 0.019 0.000 2.104 214 D HA -0.173 4.364 4.640 -0.171 0.000 0.194 214 D C 0.865 177.094 176.300 -0.118 0.000 0.994 214 D CA 1.614 55.602 54.000 -0.021 0.000 0.830 214 D CB -0.038 40.753 40.800 -0.014 0.000 0.959 214 D HN 0.494 nan 8.370 nan 0.000 0.452 215 D N 0.410 120.640 120.400 -0.285 0.000 3.035 215 D HA 0.074 4.612 4.640 -0.171 0.000 0.290 215 D C 0.366 176.213 176.300 -0.755 0.000 1.360 215 D CA -0.488 53.020 54.000 -0.820 0.000 0.862 215 D CB -0.690 39.474 40.800 -1.061 0.000 1.078 215 D HN 0.117 nan 8.370 nan 0.000 0.487 216 L N 0.869 121.710 121.223 -0.637 0.000 2.499 216 L HA 0.159 4.396 4.340 -0.171 0.000 0.273 216 L C -1.034 175.404 176.870 -0.720 0.000 1.195 216 L CA 0.021 54.114 54.840 -1.246 0.000 0.882 216 L CB 0.309 41.918 42.059 -0.750 0.000 1.133 216 L HN 0.315 nan 8.230 nan 0.000 0.483 217 Y N 6.316 125.952 120.300 -1.107 0.000 2.379 217 Y HA 0.376 4.829 4.550 -0.162 0.000 0.342 217 Y C -1.411 174.453 175.900 -0.059 0.000 1.126 217 Y CA -1.205 56.740 58.100 -0.259 0.000 1.310 217 Y CB 0.786 39.277 38.460 0.053 0.000 1.115 217 Y HN 0.498 nan 8.280 nan 0.000 0.505 218 L N 5.550 126.963 121.223 0.316 0.000 2.352 218 L HA 0.614 4.851 4.340 -0.171 0.000 0.269 218 L C -0.592 176.525 176.870 0.412 0.000 1.034 218 L CA -0.912 54.109 54.840 0.302 0.000 0.806 218 L CB 2.121 44.271 42.059 0.151 0.000 1.244 218 L HN 0.492 nan 8.230 nan 0.000 0.447 219 I N 1.160 121.907 120.570 0.295 0.000 2.498 219 I HA 0.506 4.573 4.170 -0.171 0.000 0.290 219 I C -0.340 175.924 176.117 0.245 0.000 1.032 219 I CA -0.496 60.973 61.300 0.281 0.000 1.073 219 I CB 2.059 40.202 38.000 0.239 0.000 1.251 219 I HN 0.600 nan 8.210 nan 0.000 0.426 220 A N 7.944 130.920 122.820 0.260 0.000 2.252 220 A HA 0.748 4.965 4.320 -0.171 0.000 0.309 220 A C -0.503 177.205 177.584 0.206 0.000 1.285 220 A CA -0.337 51.840 52.037 0.234 0.000 0.900 220 A CB 0.127 19.204 19.000 0.129 0.000 1.157 220 A HN 0.637 nan 8.150 nan 0.000 0.536 221 I N 3.467 124.188 120.570 0.251 0.000 2.362 221 I HA 0.234 4.302 4.170 -0.171 0.000 0.289 221 I C 0.410 176.668 176.117 0.235 0.000 0.994 221 I CA -0.631 60.813 61.300 0.239 0.000 1.158 221 I CB 1.368 39.466 38.000 0.163 0.000 1.315 221 I HN 0.834 nan 8.210 nan 0.000 0.451 222 C N 4.220 123.675 119.300 0.258 0.000 2.604 222 C HA 0.292 4.649 4.460 -0.171 0.000 0.396 222 C C 1.735 176.881 174.990 0.260 0.000 1.282 222 C CA -0.406 58.759 59.018 0.244 0.000 2.292 222 C CB 0.569 28.406 27.740 0.161 0.000 2.633 222 C HN 0.768 nan 8.230 nan 0.000 0.620 223 H N 0.454 119.673 119.070 0.248 0.000 2.395 223 H HA 0.061 4.515 4.556 -0.170 0.000 0.299 223 H C 1.347 176.771 175.328 0.161 0.000 1.070 223 H CA 1.432 57.582 56.048 0.171 0.000 1.356 223 H CB -0.070 29.750 29.762 0.097 0.000 1.401 223 H HN 0.688 nan 8.280 nan 0.000 0.524 224 R N 1.423 122.079 120.500 0.261 0.000 2.623 224 R HA 0.052 4.289 4.340 -0.171 0.000 0.271 224 R C -0.273 176.122 176.300 0.158 0.000 1.043 224 R CA 0.047 56.245 56.100 0.163 0.000 1.083 224 R CB 0.541 30.914 30.300 0.123 0.000 0.974 224 R HN 0.044 nan 8.270 nan 0.000 0.436 225 R N 0.891 121.473 120.500 0.135 0.000 2.797 225 R HA 0.407 4.644 4.340 -0.171 0.000 0.251 225 R C 0.610 176.975 176.300 0.108 0.000 1.107 225 R CA 0.394 56.597 56.100 0.171 0.000 1.084 225 R CB 1.458 31.829 30.300 0.119 0.000 1.205 225 R HN 0.869 nan 8.270 nan 0.000 0.515 226 G N 0.181 109.065 108.800 0.140 0.000 2.179 226 G HA2 -0.270 3.587 3.960 -0.171 0.000 0.260 226 G HA3 -0.270 3.587 3.960 -0.171 0.000 0.260 226 G C -0.002 174.944 174.900 0.077 0.000 0.977 226 G CA 0.134 45.302 45.100 0.113 0.000 0.641 226 G HN 0.422 nan 8.290 nan 0.000 0.533 227 I N 1.357 121.930 120.570 0.005 0.000 2.269 227 I HA 0.282 4.349 4.170 -0.171 0.000 0.293 227 I C 1.730 177.828 176.117 -0.031 0.000 1.106 227 I CA -0.562 60.714 61.300 -0.040 0.000 1.248 227 I CB 0.670 38.602 38.000 -0.114 0.000 1.444 227 I HN 0.070 nan 8.210 nan 0.000 0.497 228 R N 2.879 123.420 120.500 0.069 0.000 2.119 228 R HA 0.017 4.254 4.340 -0.171 0.000 0.222 228 R C 0.710 177.117 176.300 0.178 0.000 1.088 228 R CA 0.849 57.061 56.100 0.186 0.000 0.984 228 R CB 0.037 30.484 30.300 0.246 0.000 0.884 228 R HN 0.768 nan 8.270 nan 0.000 0.447 229 S N -2.154 113.592 115.700 0.077 0.000 2.683 229 S HA 0.096 4.463 4.470 -0.171 0.000 0.269 229 S C 0.366 174.890 174.600 -0.126 0.000 1.165 229 S CA -0.857 57.351 58.200 0.013 0.000 0.840 229 S CB 0.371 63.694 63.200 0.206 0.000 1.169 229 S HN -0.076 nan 8.310 nan 0.000 0.490 230 L N 1.338 122.442 121.223 -0.198 0.000 2.103 230 L HA -0.078 4.160 4.340 -0.171 0.000 0.215 230 L C 2.814 179.432 176.870 -0.421 0.000 1.080 230 L CA 1.780 56.339 54.840 -0.469 0.000 0.764 230 L CB -0.739 40.905 42.059 -0.692 0.000 0.890 230 L HN 0.628 nan 8.230 nan 0.000 0.435 231 R N -0.272 120.033 120.500 -0.324 0.000 2.159 231 R HA -0.131 4.106 4.340 -0.171 0.000 0.237 231 R C 1.528 177.733 176.300 -0.159 0.000 1.131 231 R CA 1.251 57.152 56.100 -0.332 0.000 0.982 231 R CB -0.846 29.056 30.300 -0.663 0.000 0.868 231 R HN 0.512 nan 8.270 nan 0.000 0.453 232 D N 0.326 120.648 120.400 -0.129 0.000 2.347 232 D HA 0.017 4.554 4.640 -0.171 0.000 0.213 232 D C 0.457 176.619 176.300 -0.229 0.000 0.985 232 D CA 0.187 54.129 54.000 -0.097 0.000 0.879 232 D CB 0.254 41.018 40.800 -0.061 0.000 0.919 232 D HN 0.129 nan 8.370 nan 0.000 0.526 233 L N 1.988 123.019 121.223 -0.320 0.000 2.385 233 L HA 0.115 4.352 4.340 -0.171 0.000 0.281 233 L C 1.141 177.974 176.870 -0.062 0.000 1.106 233 L CA -0.012 54.580 54.840 -0.414 0.000 0.856 233 L CB 0.518 42.331 42.059 -0.410 0.000 1.186 233 L HN -0.050 nan 8.230 nan 0.000 0.453 234 T N 0.044 114.682 114.554 0.139 0.000 2.919 234 T HA 0.467 4.715 4.350 -0.171 0.000 0.282 234 T C -2.085 172.763 174.700 0.247 0.000 1.020 234 T CA -1.936 60.296 62.100 0.221 0.000 0.994 234 T CB 1.914 70.910 68.868 0.213 0.000 1.180 234 T HN 0.176 nan 8.240 nan 0.000 0.566 235 P HA -0.019 nan 4.420 nan 0.000 0.218 235 P C 1.350 178.693 177.300 0.071 0.000 1.149 235 P CA 0.902 64.060 63.100 0.097 0.000 0.817 235 P CB -0.040 31.697 31.700 0.061 0.000 0.785 236 E N -0.377 119.843 120.200 0.032 0.000 2.253 236 E HA -0.272 3.975 4.350 -0.171 0.000 0.202 236 E C 1.193 177.679 176.600 -0.189 0.000 1.014 236 E CA 1.184 57.519 56.400 -0.107 0.000 0.823 236 E CB -0.262 29.310 29.700 -0.212 0.000 0.736 236 E HN 0.460 nan 8.360 nan 0.000 0.478 237 H N -0.699 118.377 119.070 0.010 0.000 2.553 237 H HA 0.066 4.521 4.556 -0.168 0.000 0.265 237 H C 2.120 177.449 175.328 0.002 0.000 0.964 237 H CA 0.163 56.212 56.048 0.002 0.000 1.156 237 H CB 0.322 30.070 29.762 -0.023 0.000 1.411 237 H HN 0.237 nan 8.280 nan 0.000 0.558 238 L N 1.133 122.418 121.223 0.103 0.000 2.042 238 L HA -0.133 4.104 4.340 -0.171 0.000 0.210 238 L C -0.426 176.484 176.870 0.068 0.000 1.076 238 L CA 1.326 56.207 54.840 0.069 0.000 0.749 238 L CB -1.305 40.788 42.059 0.058 0.000 0.893 238 L HN 0.217 nan 8.230 nan 0.000 0.432 239 P HA -0.210 nan 4.420 nan 0.000 0.215 239 P C 1.720 179.083 177.300 0.104 0.000 1.153 239 P CA 1.135 64.285 63.100 0.083 0.000 0.853 239 P CB 0.017 31.758 31.700 0.068 0.000 0.788 240 L N -0.921 120.362 121.223 0.100 0.000 2.012 240 L HA -0.157 4.080 4.340 -0.171 0.000 0.210 240 L C 2.224 179.122 176.870 0.046 0.000 1.073 240 L CA 1.850 56.759 54.840 0.115 0.000 0.748 240 L CB -1.440 40.692 42.059 0.122 0.000 0.891 240 L HN -0.140 nan 8.230 nan 0.000 0.431 241 L N -0.902 120.329 121.223 0.014 0.000 2.017 241 L HA -0.181 4.056 4.340 -0.171 0.000 0.208 241 L C 2.774 179.591 176.870 -0.089 0.000 1.073 241 L CA 1.397 56.198 54.840 -0.065 0.000 0.745 241 L CB -0.608 41.414 42.059 -0.061 0.000 0.894 241 L HN 0.197 nan 8.230 nan 0.000 0.432 242 R N -0.121 120.368 120.500 -0.019 0.000 2.091 242 R HA -0.152 4.085 4.340 -0.171 0.000 0.238 242 R C 2.161 178.505 176.300 0.075 0.000 1.136 242 R CA 1.392 57.501 56.100 0.015 0.000 0.959 242 R CB -0.558 29.857 30.300 0.192 0.000 0.856 242 R HN 0.455 nan 8.270 nan 0.000 0.437 243 N N 1.046 119.823 118.700 0.127 0.000 2.025 243 N HA -0.154 4.483 4.740 -0.171 0.000 0.194 243 N C 1.986 177.569 175.510 0.122 0.000 1.044 243 N CA 1.360 54.547 53.050 0.228 0.000 0.851 243 N CB -0.320 38.372 38.487 0.342 0.000 1.036 243 N HN 0.160 nan 8.380 nan 0.000 0.422 244 I N 0.864 121.292 120.570 -0.237 0.000 2.145 244 I HA -0.298 3.770 4.170 -0.171 0.000 0.244 244 I C 2.327 178.328 176.117 -0.193 0.000 1.075 244 I CA 0.931 61.789 61.300 -0.736 0.000 1.332 244 I CB -0.238 37.384 38.000 -0.629 0.000 1.033 244 I HN 0.105 nan 8.210 nan 0.000 0.410 245 L N 0.340 121.466 121.223 -0.162 0.000 1.988 245 L HA -0.235 4.002 4.340 -0.171 0.000 0.207 245 L C 2.454 179.273 176.870 -0.086 0.000 1.071 245 L CA 2.125 56.865 54.840 -0.168 0.000 0.744 245 L CB -0.882 40.919 42.059 -0.430 0.000 0.893 245 L HN 0.224 nan 8.230 nan 0.000 0.433 246 H N -1.663 117.439 119.070 0.054 0.000 2.372 246 H HA -0.025 4.430 4.556 -0.168 0.000 0.301 246 H C 2.182 177.526 175.328 0.026 0.000 1.065 246 H CA 1.426 57.502 56.048 0.047 0.000 1.364 246 H CB 0.134 29.921 29.762 0.042 0.000 1.406 246 H HN 0.468 nan 8.280 nan 0.000 0.521 247 Q N -0.112 119.774 119.800 0.144 0.000 2.096 247 Q HA -0.038 4.199 4.340 -0.171 0.000 0.197 247 Q C 2.689 178.572 176.000 -0.196 0.000 0.964 247 Q CA 0.928 56.709 55.803 -0.038 0.000 0.838 247 Q CB -0.028 28.736 28.738 0.043 0.000 0.906 247 Q HN 0.523 nan 8.270 nan 0.000 0.444 248 G N 0.989 109.791 108.800 0.004 0.000 2.442 248 G HA2 -0.295 3.563 3.960 -0.171 0.000 0.219 248 G HA3 -0.295 3.563 3.960 -0.171 0.000 0.219 248 G C 1.304 176.109 174.900 -0.158 0.000 1.141 248 G CA 0.652 45.661 45.100 -0.151 0.000 0.763 248 G HN 0.258 nan 8.290 nan 0.000 0.554 249 Q N -0.238 119.602 119.800 0.067 0.000 1.994 249 Q HA -0.058 4.179 4.340 -0.171 0.000 0.198 249 Q C 2.541 178.568 176.000 0.045 0.000 0.976 249 Q CA 1.277 57.151 55.803 0.120 0.000 0.828 249 Q CB -0.159 28.679 28.738 0.167 0.000 0.894 249 Q HN 0.496 nan 8.270 nan 0.000 0.432 250 E N 0.612 120.823 120.200 0.018 0.000 2.108 250 E HA -0.288 3.959 4.350 -0.171 0.000 0.203 250 E C 1.807 178.378 176.600 -0.048 0.000 1.022 250 E CA 1.731 58.124 56.400 -0.012 0.000 0.823 250 E CB -0.215 29.464 29.700 -0.034 0.000 0.744 250 E HN 0.412 nan 8.360 nan 0.000 0.456 251 A N 0.240 122.969 122.820 -0.151 0.000 1.933 251 A HA -0.178 4.039 4.320 -0.171 0.000 0.218 251 A C 2.197 179.792 177.584 0.018 0.000 1.175 251 A CA 1.388 53.349 52.037 -0.126 0.000 0.628 251 A CB -0.562 18.272 19.000 -0.277 0.000 0.814 251 A HN 0.250 nan 8.150 nan 0.000 0.444 252 I N -0.789 119.813 120.570 0.053 0.000 2.546 252 I HA -0.175 3.892 4.170 -0.171 0.000 0.255 252 I C 2.349 178.578 176.117 0.187 0.000 1.163 252 I CA 0.752 62.168 61.300 0.194 0.000 1.457 252 I CB -0.163 37.929 38.000 0.153 0.000 1.092 252 I HN 0.409 nan 8.210 nan 0.000 0.434 253 L N 0.317 121.606 121.223 0.110 0.000 2.005 253 L HA -0.184 4.053 4.340 -0.171 0.000 0.207 253 L C 2.472 179.385 176.870 0.072 0.000 1.072 253 L CA 1.885 56.782 54.840 0.095 0.000 0.744 253 L CB -0.873 41.230 42.059 0.074 0.000 0.895 253 L HN 0.156 nan 8.230 nan 0.000 0.433 254 Q N -0.332 119.495 119.800 0.045 0.000 2.061 254 Q HA -0.250 3.987 4.340 -0.171 0.000 0.204 254 Q C 2.467 178.463 176.000 -0.006 0.000 0.984 254 Q CA 2.007 57.824 55.803 0.024 0.000 0.846 254 Q CB -0.157 28.595 28.738 0.024 0.000 0.902 254 Q HN 0.443 nan 8.270 nan 0.000 0.421 255 R N -0.274 120.203 120.500 -0.039 0.000 2.054 255 R HA -0.097 4.140 4.340 -0.171 0.000 0.223 255 R C 1.695 177.859 176.300 -0.227 0.000 1.176 255 R CA 1.658 57.630 56.100 -0.213 0.000 0.934 255 R CB -0.784 29.281 30.300 -0.391 0.000 0.828 255 R HN 0.221 nan 8.270 nan 0.000 0.441 256 Y N 1.169 121.521 120.300 0.086 0.000 2.466 256 Y HA 0.292 4.740 4.550 -0.170 0.000 0.272 256 Y C -0.015 175.925 175.900 0.067 0.000 1.169 256 Y CA 0.153 58.312 58.100 0.097 0.000 1.285 256 Y CB 0.206 38.755 38.460 0.148 0.000 1.078 256 Y HN 0.087 nan 8.280 nan 0.000 0.523 257 R N -0.431 120.163 120.500 0.156 0.000 3.525 257 R HA -0.251 3.987 4.340 -0.171 0.000 0.276 257 R C -0.329 176.033 176.300 0.103 0.000 1.116 257 R CA 0.824 56.987 56.100 0.105 0.000 0.745 257 R CB -2.505 27.842 30.300 0.079 0.000 1.185 257 R HN 0.436 nan 8.270 nan 0.000 0.454 258 M N 0.971 120.647 119.600 0.126 0.000 2.125 258 M HA 0.329 4.706 4.480 -0.171 0.000 0.321 258 M C -0.039 176.330 176.300 0.115 0.000 0.983 258 M CA -0.632 54.719 55.300 0.085 0.000 0.934 258 M CB 1.227 33.871 32.600 0.073 0.000 1.542 258 M HN -0.055 nan 8.290 nan 0.000 0.424 259 K N 2.636 123.117 120.400 0.135 0.000 2.276 259 K HA 0.234 4.451 4.320 -0.171 0.000 0.259 259 K C 0.965 177.660 176.600 0.160 0.000 1.001 259 K CA 0.643 57.017 56.287 0.146 0.000 0.927 259 K CB 1.157 33.752 32.500 0.158 0.000 0.969 259 K HN 0.994 nan 8.250 nan 0.000 0.490 260 G N 1.378 110.254 108.800 0.126 0.000 2.471 260 G HA2 -0.199 3.659 3.960 -0.171 0.000 0.219 260 G HA3 -0.199 3.659 3.960 -0.171 0.000 0.219 260 G C 0.654 175.614 174.900 0.099 0.000 1.125 260 G CA 0.710 45.882 45.100 0.120 0.000 0.775 260 G HN 0.725 nan 8.290 nan 0.000 0.548 261 D N -1.066 119.384 120.400 0.082 0.000 2.336 261 D HA 0.026 4.563 4.640 -0.171 0.000 0.229 261 D C 1.048 177.343 176.300 -0.008 0.000 1.061 261 D CA 0.047 54.063 54.000 0.026 0.000 0.875 261 D CB -0.552 40.247 40.800 -0.002 0.000 0.904 261 D HN 0.413 nan 8.370 nan 0.000 0.525 262 H N -0.748 118.344 119.070 0.038 0.000 2.505 262 H HA 0.420 4.873 4.556 -0.171 0.000 0.286 262 H C -0.389 174.960 175.328 0.035 0.000 1.072 262 H CA -0.195 55.874 56.048 0.035 0.000 1.141 262 H CB 0.317 30.106 29.762 0.044 0.000 1.550 262 H HN -0.006 nan 8.280 nan 0.000 0.547 263 L N 1.025 122.326 121.223 0.130 0.000 2.381 263 L HA 0.402 4.639 4.340 -0.171 0.000 0.274 263 L C -0.250 176.641 176.870 0.035 0.000 0.988 263 L CA -0.763 54.136 54.840 0.100 0.000 0.824 263 L CB 2.363 44.506 42.059 0.140 0.000 1.263 263 L HN 0.062 nan 8.230 nan 0.000 0.410 264 R N 2.894 123.409 120.500 0.025 0.000 2.220 264 R HA 0.474 4.712 4.340 -0.171 0.000 0.340 264 R C -1.359 174.963 176.300 0.037 0.000 1.076 264 R CA -0.363 55.752 56.100 0.025 0.000 0.920 264 R CB 0.821 31.124 30.300 0.005 0.000 1.062 264 R HN 0.394 nan 8.270 nan 0.000 0.469 265 V N 7.109 126.974 119.914 -0.082 0.000 2.357 265 V HA 0.408 4.426 4.120 -0.171 0.000 0.284 265 V C -1.016 174.955 176.094 -0.204 0.000 1.018 265 V CA -0.581 61.480 62.300 -0.397 0.000 0.841 265 V CB 0.748 32.236 31.823 -0.558 0.000 0.991 265 V HN 0.763 nan 8.190 nan 0.000 0.437 266 Y N 3.600 123.678 120.300 -0.370 0.000 2.624 266 Y HA 0.838 5.303 4.550 -0.140 0.000 0.334 266 Y C -1.620 174.165 175.900 -0.191 0.000 1.155 266 Y CA -1.658 56.302 58.100 -0.233 0.000 1.046 266 Y CB 1.167 39.521 38.460 -0.176 0.000 1.316 266 Y HN 0.343 nan 8.280 nan 0.000 0.457 267 L N 2.426 123.642 121.223 -0.011 0.000 2.352 267 L HA 0.513 4.750 4.340 -0.171 0.000 0.269 267 L C -0.302 176.675 176.870 0.178 0.000 1.034 267 L CA -0.585 54.203 54.840 -0.087 0.000 0.806 267 L CB 1.154 43.106 42.059 -0.180 0.000 1.244 267 L HN 0.789 nan 8.230 nan 0.000 0.447 268 H N 0.217 119.338 119.070 0.084 0.000 2.467 268 H HA 0.436 4.880 4.556 -0.186 0.000 0.331 268 H C -1.565 173.834 175.328 0.119 0.000 1.120 268 H CA -0.449 55.675 56.048 0.127 0.000 1.270 268 H CB 1.455 31.265 29.762 0.081 0.000 1.466 268 H HN 0.505 nan 8.280 nan 0.000 0.504 269 Y N 2.861 123.274 120.300 0.188 0.000 2.362 269 Y HA 0.220 4.661 4.550 -0.181 0.000 0.326 269 Y C -1.373 174.527 175.900 0.000 0.000 1.083 269 Y CA -0.756 57.357 58.100 0.022 0.000 1.073 269 Y CB 0.851 39.310 38.460 -0.002 0.000 1.211 269 Y HN 0.497 nan 8.280 nan 0.000 0.433 270 L N 7.931 128.760 121.223 -0.656 0.000 2.483 270 L HA 0.265 4.502 4.340 -0.171 0.000 0.275 270 L C -2.010 174.627 176.870 -0.388 0.000 1.220 270 L CA -1.530 52.784 54.840 -0.877 0.000 0.833 270 L CB 0.436 42.040 42.059 -0.759 0.000 1.102 270 L HN 0.493 nan 8.230 nan 0.000 0.490 271 P HA 0.209 nan 4.420 nan 0.000 0.285 271 P C -0.364 176.743 177.300 -0.322 0.000 1.269 271 P CA -0.598 62.329 63.100 -0.288 0.000 0.844 271 P CB 1.557 33.008 31.700 -0.416 0.000 1.094 272 S N 0.043 115.711 115.700 -0.054 0.000 2.470 272 S HA 0.058 4.426 4.470 -0.171 0.000 0.225 272 S C 0.248 174.971 174.600 0.206 0.000 1.006 272 S CA 0.763 59.024 58.200 0.100 0.000 0.934 272 S CB -0.706 62.666 63.200 0.287 0.000 0.778 272 S HN 0.624 nan 8.310 nan 0.000 0.517 273 Y N -2.619 117.680 120.300 -0.001 0.000 2.504 273 Y HA 0.599 5.050 4.550 -0.165 0.000 0.344 273 Y C -1.200 174.669 175.900 -0.051 0.000 1.023 273 Y CA -1.646 56.475 58.100 0.036 0.000 1.020 273 Y CB 0.512 39.030 38.460 0.097 0.000 1.282 273 Y HN -0.128 nan 8.280 nan 0.000 0.454 274 Y N 2.105 122.526 120.300 0.201 0.000 2.903 274 Y HA 0.279 4.728 4.550 -0.168 0.000 0.387 274 Y C -0.269 175.741 175.900 0.183 0.000 1.189 274 Y CA -0.294 57.889 58.100 0.138 0.000 1.856 274 Y CB -0.360 38.158 38.460 0.097 0.000 1.917 274 Y HN 0.737 nan 8.280 nan 0.000 0.448 275 H N -0.059 119.108 119.070 0.162 0.000 2.840 275 H HA 0.362 4.815 4.556 -0.171 0.000 0.340 275 H C -0.983 174.448 175.328 0.172 0.000 1.004 275 H CA -1.202 54.941 56.048 0.159 0.000 1.288 275 H CB 0.987 30.833 29.762 0.139 0.000 1.607 275 H HN 0.277 nan 8.280 nan 0.000 0.522 276 L N 6.589 127.721 121.223 -0.152 0.000 2.615 276 L HA 0.052 4.290 4.340 -0.171 0.000 0.284 276 L C -0.456 176.454 176.870 0.066 0.000 1.237 276 L CA 1.058 55.825 54.840 -0.121 0.000 0.905 276 L CB -0.227 41.710 42.059 -0.204 0.000 1.149 276 L HN 0.801 nan 8.230 nan 0.000 0.499 277 H N 2.752 121.717 119.070 -0.176 0.000 3.046 277 H HA 0.650 5.107 4.556 -0.165 0.000 0.361 277 H C -1.563 173.577 175.328 -0.315 0.000 1.235 277 H CA -1.126 54.820 56.048 -0.170 0.000 1.146 277 H CB 0.892 30.574 29.762 -0.134 0.000 1.859 277 H HN 0.328 nan 8.280 nan 0.000 0.548 278 V N 2.434 122.196 119.914 -0.253 0.000 2.588 278 V HA 0.219 4.236 4.120 -0.171 0.000 0.304 278 V C -0.196 175.651 176.094 -0.412 0.000 1.042 278 V CA -0.743 61.312 62.300 -0.409 0.000 0.877 278 V CB 1.669 33.304 31.823 -0.313 0.000 0.996 278 V HN 0.761 nan 8.190 nan 0.000 0.425 279 H N 4.276 123.020 119.070 -0.543 0.000 2.562 279 H HA 0.420 4.872 4.556 -0.173 0.000 0.314 279 H C -1.259 173.706 175.328 -0.604 0.000 1.079 279 H CA -0.120 55.620 56.048 -0.514 0.000 1.349 279 H CB 1.091 30.202 29.762 -1.086 0.000 1.432 279 H HN 0.424 nan 8.280 nan 0.000 0.479 280 F N 1.818 121.702 119.950 -0.110 0.000 2.402 280 F HA 0.243 4.678 4.527 -0.154 0.000 0.355 280 F C 0.628 176.378 175.800 -0.084 0.000 1.123 280 F CA -0.636 57.314 58.000 -0.083 0.000 1.021 280 F CB 1.738 40.724 39.000 -0.024 0.000 1.160 280 F HN 0.378 nan 8.300 nan 0.000 0.451 281 T N -0.210 114.360 114.554 0.027 0.000 2.906 281 T HA 0.807 5.054 4.350 -0.171 0.000 0.295 281 T C -0.422 174.303 174.700 0.043 0.000 1.061 281 T CA -1.168 60.925 62.100 -0.012 0.000 1.000 281 T CB 1.745 70.525 68.868 -0.146 0.000 1.103 281 T HN 0.729 nan 8.240 nan 0.000 0.486 282 A N 2.527 125.392 122.820 0.076 0.000 2.522 282 A HA 0.391 4.608 4.320 -0.171 0.000 0.256 282 A C 1.460 179.118 177.584 0.124 0.000 1.086 282 A CA -0.567 51.533 52.037 0.105 0.000 0.763 282 A CB -0.417 18.633 19.000 0.083 0.000 1.024 282 A HN 1.056 nan 8.150 nan 0.000 0.502 283 L N 3.892 125.183 121.223 0.112 0.000 2.051 283 L HA -0.152 4.085 4.340 -0.171 0.000 0.214 283 L C 2.267 179.170 176.870 0.055 0.000 1.076 283 L CA 2.787 57.656 54.840 0.049 0.000 0.758 283 L CB -0.576 41.502 42.059 0.032 0.000 0.890 283 L HN 0.759 nan 8.230 nan 0.000 0.433 284 G N -1.962 106.917 108.800 0.131 0.000 2.708 284 G HA2 -0.190 3.667 3.960 -0.171 0.000 0.210 284 G HA3 -0.190 3.667 3.960 -0.171 0.000 0.210 284 G C 0.455 175.457 174.900 0.170 0.000 1.141 284 G CA 0.255 45.431 45.100 0.127 0.000 0.788 284 G HN 0.414 nan 8.290 nan 0.000 0.531 285 F N 0.800 120.746 119.950 -0.007 0.000 2.434 285 F HA 0.490 4.923 4.527 -0.157 0.000 0.367 285 F C -0.216 175.559 175.800 -0.041 0.000 1.093 285 F CA -1.197 56.791 58.000 -0.020 0.000 1.085 285 F CB 1.032 40.012 39.000 -0.034 0.000 1.322 285 F HN -0.040 nan 8.300 nan 0.000 0.452 286 E N 5.418 125.477 120.200 -0.234 0.000 1.775 286 E HA 0.236 4.483 4.350 -0.171 0.000 0.266 286 E C 0.189 176.457 176.600 -0.553 0.000 1.191 286 E CA -0.393 55.789 56.400 -0.362 0.000 1.048 286 E CB 0.507 30.111 29.700 -0.160 0.000 1.081 286 E HN 0.660 nan 8.360 nan 0.000 0.434 287 A N 5.034 127.257 122.820 -0.995 0.000 2.511 287 A HA 0.158 4.375 4.320 -0.171 0.000 0.242 287 A C -1.987 175.413 177.584 -0.306 0.000 1.069 287 A CA -1.272 50.315 52.037 -0.750 0.000 0.763 287 A CB -0.145 18.382 19.000 -0.788 0.000 1.001 287 A HN 0.311 nan 8.150 nan 0.000 0.498 288 P HA 0.193 nan 4.420 nan 0.000 0.262 288 P C 0.959 178.215 177.300 -0.074 0.000 1.182 288 P CA 1.534 64.587 63.100 -0.078 0.000 0.761 288 P CB 0.695 32.390 31.700 -0.007 0.000 0.795 289 G N 2.651 111.381 108.800 -0.116 0.000 2.316 289 G HA2 -0.273 3.584 3.960 -0.171 0.000 0.203 289 G HA3 -0.273 3.584 3.960 -0.171 0.000 0.203 289 G C 1.028 175.851 174.900 -0.129 0.000 0.999 289 G CA 0.302 45.339 45.100 -0.106 0.000 0.649 289 G HN 0.600 nan 8.290 nan 0.000 0.489 290 S N 1.071 116.580 115.700 -0.318 0.000 2.603 290 S HA 0.454 4.821 4.470 -0.171 0.000 0.229 290 S C 1.477 175.823 174.600 -0.423 0.000 0.972 290 S CA 1.087 58.907 58.200 -0.632 0.000 0.935 290 S CB -0.142 62.694 63.200 -0.606 0.000 0.769 290 S HN 1.632 nan 8.310 nan 0.000 0.536 291 G N 0.597 109.237 108.800 -0.266 0.000 2.594 291 G HA2 0.337 4.194 3.960 -0.171 0.000 0.243 291 G HA3 0.337 4.194 3.960 -0.171 0.000 0.243 291 G C 0.808 175.590 174.900 -0.197 0.000 1.229 291 G CA -0.133 44.849 45.100 -0.195 0.000 0.843 291 G HN 0.279 nan 8.290 nan 0.000 0.578 292 V N 0.696 120.511 119.914 -0.164 0.000 2.626 292 V HA -0.086 3.931 4.120 -0.171 0.000 0.252 292 V C 2.596 178.604 176.094 -0.143 0.000 1.067 292 V CA 2.396 64.596 62.300 -0.166 0.000 1.081 292 V CB -0.331 31.417 31.823 -0.124 0.000 0.686 292 V HN 0.881 nan 8.190 nan 0.000 0.468 293 E N 0.264 120.412 120.200 -0.086 0.000 2.516 293 E HA -0.227 4.020 4.350 -0.171 0.000 0.199 293 E C 1.956 178.573 176.600 0.027 0.000 1.069 293 E CA 1.195 57.582 56.400 -0.022 0.000 0.876 293 E CB -0.038 29.658 29.700 -0.008 0.000 0.843 293 E HN 0.668 nan 8.360 nan 0.000 0.530 294 R N -0.136 120.341 120.500 -0.038 0.000 2.551 294 R HA 0.320 4.557 4.340 -0.171 0.000 0.202 294 R C 0.241 176.580 176.300 0.064 0.000 0.861 294 R CA 0.685 56.804 56.100 0.030 0.000 1.018 294 R CB 0.580 30.844 30.300 -0.060 0.000 1.435 294 R HN 0.079 nan 8.270 nan 0.000 0.659 295 A N 1.540 124.308 122.820 -0.086 0.000 2.363 295 A HA 0.367 4.584 4.320 -0.171 0.000 0.270 295 A C -1.127 176.304 177.584 -0.254 0.000 1.121 295 A CA -0.105 51.893 52.037 -0.065 0.000 0.800 295 A CB 0.168 18.902 19.000 -0.444 0.000 1.052 295 A HN 0.403 nan 8.150 nan 0.000 0.493 296 H N 2.678 121.797 119.070 0.082 0.000 2.589 296 H HA 0.323 4.855 4.556 -0.041 0.000 0.335 296 H C -0.750 174.587 175.328 0.014 0.000 1.019 296 H CA -0.441 55.625 56.048 0.031 0.000 1.213 296 H CB 1.311 31.082 29.762 0.015 0.000 1.472 296 H HN 0.560 nan 8.280 nan 0.000 0.508 297 L N 3.267 124.532 121.223 0.069 0.000 2.456 297 L HA -0.017 4.220 4.340 -0.171 0.000 0.272 297 L C 2.011 178.860 176.870 -0.035 0.000 1.189 297 L CA -0.052 54.795 54.840 0.011 0.000 0.846 297 L CB 1.009 43.051 42.059 -0.028 0.000 1.111 297 L HN 0.519 nan 8.230 nan 0.000 0.475 298 L N 2.279 123.435 121.223 -0.112 0.000 2.083 298 L HA -0.206 4.031 4.340 -0.171 0.000 0.209 298 L C 2.509 179.302 176.870 -0.129 0.000 1.083 298 L CA 1.519 56.260 54.840 -0.165 0.000 0.752 298 L CB -0.114 41.790 42.059 -0.258 0.000 0.899 298 L HN 0.955 nan 8.230 nan 0.000 0.433 299 A N -0.201 122.554 122.820 -0.109 0.000 1.908 299 A HA -0.239 3.978 4.320 -0.171 0.000 0.218 299 A C 2.044 179.599 177.584 -0.048 0.000 1.181 299 A CA 1.848 53.839 52.037 -0.077 0.000 0.627 299 A CB -0.383 18.584 19.000 -0.056 0.000 0.818 299 A HN 0.568 nan 8.150 nan 0.000 0.445 300 E N -0.488 119.691 120.200 -0.034 0.000 2.076 300 E HA -0.053 4.195 4.350 -0.171 0.000 0.190 300 E C 2.005 178.598 176.600 -0.011 0.000 0.979 300 E CA 0.928 57.317 56.400 -0.019 0.000 0.807 300 E CB -0.306 29.396 29.700 0.003 0.000 0.761 300 E HN 0.358 nan 8.360 nan 0.000 0.454 301 V N 2.138 122.053 119.914 0.002 0.000 2.324 301 V HA -0.292 3.725 4.120 -0.171 0.000 0.250 301 V C 2.313 178.409 176.094 0.003 0.000 1.060 301 V CA 1.634 63.942 62.300 0.014 0.000 1.042 301 V CB -0.470 31.260 31.823 -0.155 0.000 0.650 301 V HN 0.255 nan 8.190 nan 0.000 0.450 302 I N -0.279 120.268 120.570 -0.039 0.000 2.127 302 I HA -0.277 3.790 4.170 -0.171 0.000 0.241 302 I C 2.548 178.658 176.117 -0.012 0.000 1.075 302 I CA 1.919 63.205 61.300 -0.024 0.000 1.334 302 I CB -0.425 37.555 38.000 -0.034 0.000 1.040 302 I HN 0.367 nan 8.210 nan 0.000 0.405 303 E N 0.570 120.755 120.200 -0.025 0.000 2.204 303 E HA -0.182 4.066 4.350 -0.171 0.000 0.194 303 E C 1.833 178.391 176.600 -0.071 0.000 0.989 303 E CA 0.852 57.233 56.400 -0.032 0.000 0.824 303 E CB -0.088 29.595 29.700 -0.028 0.000 0.756 303 E HN 0.447 nan 8.360 nan 0.000 0.477 304 N N 0.784 119.406 118.700 -0.130 0.000 2.104 304 N HA -0.149 4.489 4.740 -0.171 0.000 0.190 304 N C 1.778 177.181 175.510 -0.179 0.000 1.024 304 N CA 0.926 53.787 53.050 -0.314 0.000 0.853 304 N CB -0.245 37.808 38.487 -0.723 0.000 1.008 304 N HN 0.145 nan 8.380 nan 0.000 0.424 305 L N 0.914 122.110 121.223 -0.044 0.000 2.093 305 L HA -0.103 4.134 4.340 -0.171 0.000 0.208 305 L C 2.084 178.963 176.870 0.015 0.000 1.085 305 L CA 1.070 55.927 54.840 0.028 0.000 0.755 305 L CB -0.299 41.804 42.059 0.073 0.000 0.904 305 L HN 0.187 nan 8.230 nan 0.000 0.435 306 E N -0.721 119.480 120.200 0.002 0.000 2.077 306 E HA -0.219 4.029 4.350 -0.171 0.000 0.193 306 E C 2.299 178.898 176.600 -0.001 0.000 0.989 306 E CA 1.700 58.103 56.400 0.005 0.000 0.800 306 E CB -0.145 29.558 29.700 0.005 0.000 0.746 306 E HN 0.542 nan 8.360 nan 0.000 0.452 307 C N 0.449 119.739 119.300 -0.017 0.000 2.486 307 C HA -0.023 4.335 4.460 -0.171 0.000 0.279 307 C C 1.012 176.003 174.990 0.002 0.000 1.302 307 C CA 0.022 59.033 59.018 -0.012 0.000 1.720 307 C CB -0.338 27.387 27.740 -0.025 0.000 2.030 307 C HN 0.330 nan 8.230 nan 0.000 0.490 308 D N -0.718 119.685 120.400 0.005 0.000 2.402 308 D HA 0.287 4.824 4.640 -0.171 0.000 0.252 308 D C -2.093 174.232 176.300 0.042 0.000 1.294 308 D CA -1.609 52.410 54.000 0.032 0.000 0.948 308 D CB 1.193 42.043 40.800 0.082 0.000 1.202 308 D HN -0.058 nan 8.370 nan 0.000 0.561 309 P HA -0.045 nan 4.420 nan 0.000 0.218 309 P C 0.950 178.287 177.300 0.062 0.000 1.149 309 P CA 0.668 63.798 63.100 0.051 0.000 0.817 309 P CB 0.322 32.046 31.700 0.040 0.000 0.785 310 R N -1.732 118.792 120.500 0.040 0.000 2.320 310 R HA 0.037 4.274 4.340 -0.171 0.000 0.211 310 R C 1.692 177.986 176.300 -0.011 0.000 0.931 310 R CA 0.154 56.268 56.100 0.023 0.000 1.071 310 R CB -1.298 29.003 30.300 0.002 0.000 1.025 310 R HN 0.404 nan 8.270 nan 0.000 0.495 311 H N 0.143 119.132 119.070 -0.135 0.000 2.321 311 H HA -0.198 4.250 4.556 -0.180 0.000 0.295 311 H C 0.849 175.917 175.328 -0.433 0.000 1.102 311 H CA 2.184 58.038 56.048 -0.323 0.000 1.266 311 H CB -0.011 29.459 29.762 -0.485 0.000 1.363 311 H HN 0.207 nan 8.280 nan 0.000 0.492 312 Y N -0.916 119.395 120.300 0.019 0.000 2.511 312 Y HA 0.030 4.464 4.550 -0.193 0.000 0.279 312 Y C 1.819 177.613 175.900 -0.178 0.000 1.157 312 Y CA 0.095 58.127 58.100 -0.114 0.000 1.300 312 Y CB 0.528 38.903 38.460 -0.141 0.000 1.052 312 Y HN 0.289 nan 8.280 nan 0.000 0.529 313 Q N -0.755 119.039 119.800 -0.010 0.000 2.396 313 Q HA -0.006 4.231 4.340 -0.171 0.000 0.209 313 Q C 1.835 177.813 176.000 -0.037 0.000 0.906 313 Q CA 0.522 56.315 55.803 -0.017 0.000 0.927 313 Q CB 0.413 29.169 28.738 0.030 0.000 1.069 313 Q HN 0.428 nan 8.270 nan 0.000 0.523 314 Q N -0.721 119.019 119.800 -0.100 0.000 2.431 314 Q HA 0.144 4.381 4.340 -0.171 0.000 0.244 314 Q C 0.097 175.997 176.000 -0.166 0.000 0.880 314 Q CA -0.078 55.660 55.803 -0.108 0.000 0.954 314 Q CB 0.795 29.472 28.738 -0.101 0.000 1.105 314 Q HN 0.056 nan 8.270 nan 0.000 0.558 315 R N 0.639 120.962 120.500 -0.296 0.000 2.541 315 R HA 0.301 4.538 4.340 -0.171 0.000 0.263 315 R C -0.361 175.824 176.300 -0.192 0.000 1.112 315 R CA -0.066 55.837 56.100 -0.328 0.000 1.170 315 R CB 0.463 30.368 30.300 -0.658 0.000 1.167 315 R HN -0.022 nan 8.270 nan 0.000 0.582 316 T N 2.475 116.946 114.554 -0.138 0.000 2.743 316 T HA 0.377 4.624 4.350 -0.171 0.000 0.293 316 T C 0.295 174.984 174.700 -0.018 0.000 0.945 316 T CA -0.404 61.664 62.100 -0.053 0.000 1.030 316 T CB 0.331 69.178 68.868 -0.036 0.000 0.912 316 T HN 0.166 nan 8.240 nan 0.000 0.483 317 L N 3.269 124.520 121.223 0.046 0.000 2.309 317 L HA 0.496 4.733 4.340 -0.171 0.000 0.282 317 L C 0.383 177.389 176.870 0.226 0.000 1.036 317 L CA -0.817 54.109 54.840 0.143 0.000 0.806 317 L CB 1.472 43.560 42.059 0.049 0.000 1.220 317 L HN 0.550 nan 8.230 nan 0.000 0.429 318 T N 3.387 118.083 114.554 0.237 0.000 2.770 318 T HA 0.665 4.912 4.350 -0.171 0.000 0.283 318 T C -0.565 174.281 174.700 0.244 0.000 0.988 318 T CA -0.334 61.821 62.100 0.092 0.000 0.957 318 T CB 0.627 69.519 68.868 0.041 0.000 0.930 318 T HN 0.393 nan 8.240 nan 0.000 0.443 319 F N 0.279 120.321 119.950 0.153 0.000 2.726 319 F HA 0.941 5.356 4.527 -0.187 0.000 0.324 319 F C -0.895 174.936 175.800 0.052 0.000 1.140 319 F CA -1.974 56.095 58.000 0.114 0.000 0.964 319 F CB 0.878 39.963 39.000 0.141 0.000 1.399 319 F HN 0.559 nan 8.300 nan 0.000 0.491 320 A N 1.562 124.549 122.820 0.280 0.000 2.342 320 A HA 0.825 5.042 4.320 -0.171 0.000 0.323 320 A C -1.391 176.329 177.584 0.226 0.000 1.125 320 A CA -0.727 51.400 52.037 0.151 0.000 0.785 320 A CB 1.001 20.041 19.000 0.066 0.000 1.221 320 A HN 0.791 nan 8.150 nan 0.000 0.463 321 L N 1.603 122.932 121.223 0.176 0.000 2.322 321 L HA 0.560 4.798 4.340 -0.171 0.000 0.269 321 L C 0.481 177.399 176.870 0.081 0.000 1.012 321 L CA -0.990 53.942 54.840 0.154 0.000 0.815 321 L CB 1.520 43.685 42.059 0.177 0.000 1.295 321 L HN 0.773 nan 8.230 nan 0.000 0.438 322 R N 0.475 121.014 120.500 0.066 0.000 2.590 322 R HA 0.146 4.383 4.340 -0.171 0.000 0.274 322 R C 0.910 177.234 176.300 0.040 0.000 1.061 322 R CA 0.200 56.328 56.100 0.046 0.000 1.081 322 R CB 0.527 30.853 30.300 0.043 0.000 0.984 322 R HN 0.819 nan 8.270 nan 0.000 0.448 323 A N 2.379 125.218 122.820 0.031 0.000 2.070 323 A HA -0.155 4.062 4.320 -0.171 0.000 0.220 323 A C 0.739 178.336 177.584 0.022 0.000 1.159 323 A CA 1.627 53.678 52.037 0.023 0.000 0.656 323 A CB -0.264 18.748 19.000 0.021 0.000 0.800 323 A HN 0.823 nan 8.150 nan 0.000 0.453 324 D N -0.703 119.713 120.400 0.026 0.000 3.035 324 D HA 0.175 4.712 4.640 -0.171 0.000 0.290 324 D C -0.911 175.407 176.300 0.029 0.000 1.360 324 D CA -0.470 53.545 54.000 0.025 0.000 0.862 324 D CB -0.104 40.711 40.800 0.026 0.000 1.078 324 D HN 0.099 nan 8.370 nan 0.000 0.487 325 D N 1.218 121.635 120.400 0.028 0.000 2.392 325 D HA 0.219 4.756 4.640 -0.171 0.000 0.228 325 D C -1.667 174.632 176.300 -0.002 0.000 1.074 325 D CA -2.273 51.747 54.000 0.033 0.000 0.838 325 D CB 2.283 43.113 40.800 0.049 0.000 1.067 325 D HN -0.146 nan 8.370 nan 0.000 0.511 326 P HA -0.189 nan 4.420 nan 0.000 0.218 326 P C 1.448 178.629 177.300 -0.198 0.000 1.147 326 P CA 0.512 63.580 63.100 -0.053 0.000 0.827 326 P CB 0.315 32.031 31.700 0.027 0.000 0.778 327 L N -1.088 119.955 121.223 -0.300 0.000 2.109 327 L HA -0.078 4.160 4.340 -0.171 0.000 0.207 327 L C 2.108 178.923 176.870 -0.092 0.000 1.086 327 L CA 1.514 56.158 54.840 -0.326 0.000 0.760 327 L CB -1.538 40.367 42.059 -0.256 0.000 0.910 327 L HN -0.122 nan 8.230 nan 0.000 0.437 328 L N -0.058 121.150 121.223 -0.026 0.000 1.989 328 L HA -0.237 4.000 4.340 -0.171 0.000 0.211 328 L C 2.572 179.433 176.870 -0.016 0.000 1.071 328 L CA 2.313 57.156 54.840 0.005 0.000 0.749 328 L CB -0.903 41.166 42.059 0.017 0.000 0.890 328 L HN 0.313 nan 8.230 nan 0.000 0.431 329 K N -0.196 120.189 120.400 -0.026 0.000 1.978 329 K HA -0.189 4.028 4.320 -0.171 0.000 0.214 329 K C 2.079 178.662 176.600 -0.028 0.000 1.049 329 K CA 2.270 58.543 56.287 -0.023 0.000 0.939 329 K CB -0.931 31.557 32.500 -0.020 0.000 0.721 329 K HN 0.391 nan 8.250 nan 0.000 0.441 330 L N 0.317 121.511 121.223 -0.049 0.000 2.010 330 L HA -0.304 3.934 4.340 -0.171 0.000 0.219 330 L C 2.479 179.336 176.870 -0.022 0.000 1.077 330 L CA 1.828 56.642 54.840 -0.044 0.000 0.773 330 L CB -0.496 41.511 42.059 -0.087 0.000 0.892 330 L HN 0.283 nan 8.230 nan 0.000 0.436 331 L N -1.272 119.942 121.223 -0.016 0.000 2.046 331 L HA -0.261 3.976 4.340 -0.171 0.000 0.208 331 L C 2.625 179.493 176.870 -0.003 0.000 1.077 331 L CA 1.285 56.129 54.840 0.007 0.000 0.747 331 L CB -0.443 41.633 42.059 0.029 0.000 0.896 331 L HN 0.358 nan 8.230 nan 0.000 0.432 332 Q N -0.442 119.351 119.800 -0.011 0.000 2.291 332 Q HA -0.195 4.042 4.340 -0.171 0.000 0.206 332 Q C 2.014 178.009 176.000 -0.009 0.000 0.976 332 Q CA 1.180 56.975 55.803 -0.013 0.000 0.875 332 Q CB 0.087 28.816 28.738 -0.014 0.000 0.927 332 Q HN 0.576 nan 8.270 nan 0.000 0.450 333 E N 0.197 120.392 120.200 -0.008 0.000 2.051 333 E HA -0.079 4.168 4.350 -0.171 0.000 0.189 333 E C 1.870 178.469 176.600 -0.003 0.000 0.979 333 E CA 0.844 57.241 56.400 -0.005 0.000 0.803 333 E CB -0.070 29.627 29.700 -0.005 0.000 0.761 333 E HN 0.273 nan 8.360 nan 0.000 0.451 334 A N 1.234 124.054 122.820 -0.000 0.000 2.172 334 A HA -0.163 4.054 4.320 -0.171 0.000 0.216 334 A C 1.839 179.425 177.584 0.003 0.000 1.154 334 A CA 1.028 53.067 52.037 0.004 0.000 0.701 334 A CB -0.204 18.802 19.000 0.009 0.000 0.789 334 A HN 0.168 nan 8.150 nan 0.000 0.465 335 Q N -0.757 119.043 119.800 -0.000 0.000 2.319 335 Q HA 0.059 4.296 4.340 -0.171 0.000 0.209 335 Q C 0.849 176.846 176.000 -0.006 0.000 0.884 335 Q CA 0.139 55.940 55.803 -0.003 0.000 0.938 335 Q CB 0.288 29.022 28.738 -0.008 0.000 1.098 335 Q HN 0.941 nan 8.270 nan 0.000 0.517 336 Q N 0.000 119.797 119.800 -0.005 0.000 2.315 336 Q HA 0.000 4.237 4.340 -0.171 0.000 0.214 336 Q CA 0.000 55.800 55.803 -0.005 0.000 1.022 336 Q CB 0.000 28.734 28.738 -0.006 0.000 1.108 336 Q HN 0.000 nan 8.270 nan 0.000 0.481